# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_gd7_0m
_database_code_depnum_ccdc_archive 'CCDC 2203903'
loop_
_audit_author_name
_audit_author_address
'lili liang'
;bengbu medcial college
China
;
_audit_update_record             
;
2022-11-03 deposited with the CCDC.	2022-11-25 downloaded from the CCDC.
;
_audit_creation_date             2022-07-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C30 H76 Gd14 N6 O64), 4(Cl)'
_chemical_formula_sum            'C15 H38 Cl4 Gd7 N3 O32'
_chemical_formula_weight         2015.03
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      hexagonal
_space_group_IT_number           176
_space_group_name_H-M_alt        'P 63/m'
_space_group_name_Hall           '-P 6c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'

_cell_length_a                   12.1692(5)
_cell_length_b                   12.1692(5)
_cell_length_c                   18.0220(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2311.3(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6509
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      27.442
_cell_measurement_theta_min      2.239
_shelx_estimated_absorpt_T_max   0.495
_shelx_estimated_absorpt_T_min   0.374
_exptl_absorpt_coefficient_mu    10.220
_exptl_absorpt_correction_T_max  0.2616
_exptl_absorpt_correction_T_min  0.1916
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0812 before and 0.0493 after correction. The Ratio of minimum to maximum transmission is 0.7324. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.895
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1842
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18930
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.502
_diffrn_reflns_theta_min         2.239
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1561
_reflns_number_total             1829
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.668
_refine_diff_density_min         -1.958
_refine_diff_density_rms         0.250
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     129
_refine_ls_number_reflns         1829
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0327
_refine_ls_restrained_S_all      1.074
_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)+(0.0259P)²+41.5045P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0746
_refine_ls_wR_factor_ref         0.0798
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All O(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Shared sites
{O1, O1A}
{O2, O2A}
{C1, C1A}
3. Restrained distances
 H6-O6
 0.85 with sigma of 0.02
 O5-H5
 0.85 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(Cl3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O1) = Uanis(O1A)
Uanis(O2) = Uanis(O2A)
Uanis(C1) = Uanis(C1A)
5. Others
 Fixed Sof: O1(0.5) O2(0.5) O3(0.5) O4(0.5) N1(0.5) H1(0.5) C1(0.5) C2(0.5)
 H2A(0.5) H2B(0.5) C3(0.5) H3A(0.5) H3B(0.5) Cl1(0.16667) Cl2(0.4) Cl3(0.1)
 O1A(0.5) O2A(0.5) C1A(0.5) H1A(0.5)
6.a Riding coordinates:
 O5(H5), O6(H6), O7(H7A,H7B), C3(H3A,H3B)
6.b Ternary CH refined with riding coordinates:
 N1(H1)
6.c Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B)
6.d Aromatic/amide H refined with riding coordinates:
 C1A(H1A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
Gd1 Gd 0.333333 0.666667 0.750000 0.01141(18) Uani 1 6 d S T P A .
Gd2 Gd 0.12688(3) 0.52304(3) 0.58359(2) 0.01467(12) Uani 1 1 d . . . . .
O1 O -0.0756(5) 0.3734(5) 0.5178(3) 0.0188(11) Uani 0.5 1 d . . . A 1
O2 O -0.2166(5) 0.1721(5) 0.4904(3) 0.0283(13) Uani 0.5 1 d . . . A 1
O3 O 0.0129(10) 0.3684(10) 0.8283(5) 0.019(2) Uani 0.5 1 d . . . A 1
O4 O 0.1043(9) 0.4941(9) 0.7301(5) 0.019(3) Uani 0.5 1 d . . . A 1
O5 O 0.333333 0.666667 0.5320(5) 0.0155(17) Uani 1 3 d DS T P A .
H5 H 0.333333 0.666667 0.484876 0.019 Uiso 1 3 d DRS T P . .
O6 O 0.2250(5) 0.7086(5) 0.6524(3) 0.0149(10) Uani 1 1 d D . . . .
H6 H 0.183121 0.739696 0.671294 0.018 Uiso 1 1 d DR . . A .
O7 O -0.0489(5) 0.5515(6) 0.6303(3) 0.0297(13) Uani 1 1 d . . . . .
H7A H -0.114275 0.475339 0.638220 0.045 Uiso 1 1 d R . . . .
H7B H -0.075425 0.583359 0.595460 0.045 Uiso 1 1 d R . . . .
N1 N 0.0131(12) 0.2935(11) 0.6369(6) 0.016(2) Uani 0.5 1 d . . . A 1
H1 H 0.091061 0.287699 0.646013 0.020 Uiso 0.5 1 calc R . . A 1
C1 C -0.1239(7) 0.2545(7) 0.5258(4) 0.0222(16) Uani 0.5 1 d . . . A 1
C2 C -0.0691(14) 0.1994(14) 0.5829(7) 0.016(3) Uani 0.5 1 d . . . A 1
H2A H -0.139936 0.127400 0.609219 0.020 Uiso 0.5 1 calc R . . A 1
H2B H -0.020372 0.166427 0.556279 0.020 Uiso 0.5 1 calc R . . A 1
C3 C -0.0547(14) 0.2833(14) 0.7079(8) 0.020(3) Uani 0.5 1 d . . . A 1
H3A H -0.134605 0.283595 0.698041 0.024 Uiso 0.5 1 d R . . A 1
H3B H -0.073926 0.204285 0.734181 0.024 Uiso 0.5 1 d R . . A 1
C4 C 0.0266(10) 0.3875(11) 0.750000 0.025(2) Uani 1 2 d S T P A 1
Cl1 Cl -0.333333 0.333333 0.6503(7) 0.057(3) Uani 0.5 3 d S T P . .
Cl2 Cl 0.2253(6) 0.2711(6) 0.750000 0.0637(15) Uani 0.8 2 d S T P B 1
Cl3 Cl 0.241(4) 0.266(3) 0.6714(19) 0.079(10) Uani 0.1 1 d . U . C 2
O1A O -0.0756(5) 0.3734(5) 0.5178(3) 0.0188(11) Uani 0.5 1 d . . . A 2
O2A O -0.2166(5) 0.1721(5) 0.4904(3) 0.0283(13) Uani 0.5 1 d . . . A 2
C1A C -0.1239(7) 0.2545(7) 0.5258(4) 0.0222(16) Uani 0.5 1 d . . . A 2
H1A H -0.086510 0.225987 0.561622 0.027 Uiso 0.5 1 calc R . . A 2


_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
Gd1 O4 2.541(10) 12_567 ?
Gd1 O4 2.541(10) 10_557 ?
Gd1 O4 2.541(10) 3_565 ?
Gd1 O4 2.541(10) 2_665 ?
Gd1 O4 2.541(10) 11_667 ?
Gd1 O4 2.541(10) . ?
Gd1 O6 2.401(5) 10_557 ?
Gd1 O6 2.401(5) 2_665 ?
Gd1 O6 2.401(5) 12_567 ?
Gd1 O6 2.401(5) 3_565 ?
Gd1 O6 2.401(5) . ?
Gd1 O6 2.401(5) 11_667 ?
Gd2 O1 2.512(5) . ?
Gd2 O1 2.470(5) 7_566 ?
Gd2 O2 2.377(5) 8_556 ?
Gd2 O3 2.319(10) 10_557 ?
Gd2 O4 2.661(9) . ?
Gd2 O5 2.416(3) . ?
Gd2 O6 2.390(5) 2_665 ?
Gd2 O6 2.316(5) . ?
Gd2 O7 2.479(6) . ?
Gd2 N1 2.602(12) . ?
Gd2 O1A 2.512(5) . ?
O1 C1 1.268(9) . ?
O2 C1 1.246(9) . ?
O3 O4 1.728(14) 10_557 ?
O3 C4 1.427(10) . ?
O4 C4 1.216(14) . ?
N1 C2 1.454(17) . ?
N1 C3 1.493(18) . ?
C1 C2 1.550(15) . ?
C3 C4 1.381(16) . ?
O1A C1A 1.268(9) . ?
O2A C1A 1.246(9) . ?

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
O4 Gd1 O4 16.2(4) 12_567 3_565 ?
O4 Gd1 O4 120.66(4) 12_567 2_665 ?
O4 Gd1 O4 16.2(4) 11_667 2_665 ?
O4 Gd1 O4 118.05(10) 10_557 11_667 ?
O4 Gd1 O4 118.05(10) . 2_665 ?
O4 Gd1 O4 120.66(3) 10_557 2_665 ?
O4 Gd1 O4 120.66(3) 3_565 10_557 ?
O4 Gd1 O4 120.66(3) 12_567 . ?
O4 Gd1 O4 16.2(4) . 10_557 ?
O4 Gd1 O4 118.05(10) 3_565 2_665 ?
O4 Gd1 O4 118.05(10) 12_567 11_667 ?
O4 Gd1 O4 118.05(10) 12_567 10_557 ?
O4 Gd1 O4 120.66(4) 3_565 11_667 ?
O4 Gd1 O4 120.66(3) . 11_667 ?
O4 Gd1 O4 118.05(10) 3_565 . ?
O6 Gd1 O4 62.6(2) . 3_565 ?
O6 Gd1 O4 65.2(2) 2_665 2_665 ?
O6 Gd1 O4 62.6(2) 12_567 11_667 ?
O6 Gd1 O4 77.7(2) 12_567 3_565 ?
O6 Gd1 O4 75.3(2) 2_665 10_557 ?
O6 Gd1 O4 65.2(2) 3_565 3_565 ?
O6 Gd1 O4 124.8(2) . 2_665 ?
O6 Gd1 O4 124.8(2) 2_665 3_565 ?
O6 Gd1 O4 75.3(2) 11_667 . ?
O6 Gd1 O4 140.9(2) 11_667 3_565 ?
O6 Gd1 O4 124.8(2) 11_667 12_567 ?
O6 Gd1 O4 77.7(2) 10_557 . ?
O6 Gd1 O4 75.3(2) 10_557 3_565 ?
O6 Gd1 O4 65.2(2) 11_667 11_667 ?
O6 Gd1 O4 75.3(2) 12_567 2_665 ?
O6 Gd1 O4 77.7(2) 11_667 2_665 ?
O6 Gd1 O4 62.6(2) 10_557 12_567 ?
O6 Gd1 O4 77.7(2) . 10_557 ?
O6 Gd1 O4 62.6(2) 3_565 2_665 ?
O6 Gd1 O4 140.9(2) 3_565 10_557 ?
O6 Gd1 O4 124.8(2) 10_557 11_667 ?
O6 Gd1 O4 62.6(2) 11_667 10_557 ?
O6 Gd1 O4 75.3(2) . 12_567 ?
O6 Gd1 O4 140.9(2) . 11_667 ?
O6 Gd1 O4 124.8(2) 12_567 10_557 ?
O6 Gd1 O4 75.3(2) 3_565 11_667 ?
O6 Gd1 O4 65.2(2) 12_567 12_567 ?
O6 Gd1 O4 140.9(2) 12_567 . ?
O6 Gd1 O4 77.7(2) 2_665 11_667 ?
O6 Gd1 O4 124.8(2) 3_565 . ?
O6 Gd1 O4 77.7(2) 3_565 12_567 ?
O6 Gd1 O4 62.6(2) 2_665 . ?
O6 Gd1 O4 65.2(2) 10_557 10_557 ?
O6 Gd1 O4 140.9(2) 10_557 2_665 ?
O6 Gd1 O4 140.9(2) 2_665 12_567 ?
O6 Gd1 O4 65.2(2) . . ?
O6 Gd1 O6 94.2(2) 12_567 3_565 ?
O6 Gd1 O6 94.2(2) 2_665 11_667 ?
O6 Gd1 O6 72.22(18) 10_557 12_567 ?
O6 Gd1 O6 72.22(18) . 3_565 ?
O6 Gd1 O6 94.2(2) 10_557 . ?
O6 Gd1 O6 72.22(18) 12_567 11_667 ?
O6 Gd1 O6 140.21(9) 12_567 2_665 ?
O6 Gd1 O6 140.21(9) 10_557 2_665 ?
O6 Gd1 O6 140.21(9) . 11_667 ?
O6 Gd1 O6 72.22(18) 10_557 11_667 ?
O6 Gd1 O6 140.21(9) 3_565 11_667 ?
O6 Gd1 O6 72.22(18) . 2_665 ?
O6 Gd1 O6 140.21(9) 10_557 3_565 ?
O6 Gd1 O6 140.22(9) . 12_567 ?
O6 Gd1 O6 72.22(18) 3_565 2_665 ?
O1 Gd2 Gd1 154.74(12) . . ?
O1 Gd2 Gd1 129.57(12) 7_566 . ?
O1 Gd2 O1 67.30(19) 7_566 . ?
O1 Gd2 O4 140.0(2) 7_566 . ?
O1 Gd2 O4 111.9(2) . . ?
O1 Gd2 O7 73.99(18) 7_566 . ?
O1 Gd2 N1 66.0(3) . . ?
O1 Gd2 N1 133.3(3) 7_566 . ?
O2 Gd2 Gd1 116.03(14) 8_556 . ?
O2 Gd2 O1 73.57(18) 8_556 . ?
O2 Gd2 O1 98.1(2) 8_556 7_566 ?
O2 Gd2 O4 120.6(3) 8_556 . ?
O2 Gd2 O5 76.54(17) 8_556 . ?
O2 Gd2 O6 77.41(19) 8_556 2_665 ?
O2 Gd2 O7 143.1(2) 8_556 . ?
O2 Gd2 N1 69.6(3) 8_556 . ?
O3 Gd2 Gd1 79.6(3) 10_557 . ?
O3 Gd2 O1 136.0(3) 10_557 7_566 ?
O3 Gd2 O1 76.3(3) 10_557 . ?
O3 Gd2 O2 94.4(3) 10_557 8_556 ?
O3 Gd2 O4 39.9(3) 10_557 . ?
O3 Gd2 O5 146.5(3) 10_557 . ?
O3 Gd2 O6 77.8(3) 10_557 2_665 ?
O3 Gd2 O7 70.9(3) 10_557 . ?
O3 Gd2 N1 25.2(4) 10_557 . ?
O4 Gd2 Gd1 42.8(2) . . ?
O5 Gd2 Gd1 75.97(18) . . ?
O5 Gd2 O1 129.1(2) . . ?
O5 Gd2 O1 77.47(18) . 7_566 ?
O5 Gd2 O4 118.6(3) . . ?
O5 Gd2 O7 133.41(15) . . ?
O5 Gd2 N1 136.1(3) . . ?
O5 Gd2 O1A 129.1(2) . . ?
O6 Gd2 Gd1 38.83(12) 2_665 . ?
O6 Gd2 Gd1 38.39(12) . . ?
O6 Gd2 O1 146.12(17) 2_665 7_566 ?
O6 Gd2 O1 92.13(17) . 7_566 ?
O6 Gd2 O1 143.17(17) . . ?
O6 Gd2 O1 139.05(17) 2_665 . ?
O6 Gd2 O2 141.86(18) . 8_556 ?
O6 Gd2 O3 103.4(3) . 10_557 ?
O6 Gd2 O4 64.3(2) . . ?
O6 Gd2 O4 60.9(2) 2_665 . ?
O6 Gd2 O5 68.79(18) 2_665 . ?
O6 Gd2 O5 69.99(19) . . ?
O6 Gd2 O6 73.9(2) . 2_665 ?
O6 Gd2 O7 75.07(19) . . ?
O6 Gd2 O7 128.63(18) 2_665 . ?
O6 Gd2 N1 125.9(3) . . ?
O6 Gd2 N1 77.2(3) 2_665 . ?
O6 Gd2 O1A 139.05(17) 2_665 . ?
O6 Gd2 O1A 143.17(17) . . ?
O7 Gd2 Gd1 95.01(14) . . ?
O7 Gd2 O1 70.09(18) . . ?
O7 Gd2 O4 69.0(3) . . ?
O7 Gd2 N1 89.5(3) . . ?
O7 Gd2 O1A 70.09(18) . . ?
N1 Gd2 Gd1 94.5(3) . . ?
N1 Gd2 O4 61.8(3) . . ?
O1A Gd2 Gd1 154.74(12) . . ?
Gd2 O1 Gd2 112.70(19) 7_566 . ?
C1 O1 Gd2 125.1(5) . 7_566 ?
C1 O1 Gd2 120.0(5) . . ?
C1 O2 Gd2 146.2(5) . 9_556 ?
O4 O3 Gd2 80.8(5) 10_557 10_557 ?
C4 O3 Gd2 124.8(8) . 10_557 ?
C4 O3 O4 44.1(6) . 10_557 ?
Gd1 O4 Gd2 91.8(3) . . ?
C4 O4 Gd1 141.9(7) . . ?
C4 O4 Gd2 114.0(6) . . ?
Gd2 O5 Gd2 106.2(2) . 2_665 ?
Gd2 O5 Gd2 106.2(2) . 3_565 ?
Gd2 O5 Gd2 106.2(2) 3_565 2_665 ?
Gd2 O6 Gd1 102.54(18) 3_565 . ?
Gd2 O6 Gd1 104.80(19) . . ?
Gd2 O6 Gd2 110.34(19) . 3_565 ?
O3 N1 Gd2 62.9(8) 10_557 . ?
O3 N1 C2 138.1(13) 10_557 . ?
O3 N1 C3 49.8(9) 10_557 . ?
C2 N1 Gd2 112.7(8) . . ?
C2 N1 C3 112.0(11) . . ?
C3 N1 Gd2 112.4(9) . . ?
O1 C1 C2 121.0(8) . . ?
O2 C1 O1 125.2(7) . . ?
O2 C1 C2 113.8(8) . . ?
N1 C2 C1 112.2(11) . . ?
O3 C3 N1 47.3(9) 10_557 . ?
O3 C3 C4 67.9(9) 10_557 . ?
C4 C3 N1 106.4(11) . . ?
O3 C4 O3 163.3(13) 10_557 . ?
O4 C4 O3 115.5(9) . . ?
O4 C4 O3 115.5(9) 10_557 10_557 ?
O4 C4 O3 81.2(7) . 10_557 ?
O4 C4 O3 81.2(7) 10_557 . ?
O4 C4 O4 34.2(9) 10_557 . ?
O4 C4 C3 163.5(9) 10_557 . ?
O4 C4 C3 129.4(7) . . ?
O4 C4 C3 163.5(9) . 10_557 ?
O4 C4 C3 129.4(7) 10_557 10_557 ?
C3 C4 O3 115.0(10) . . ?
C3 C4 O3 48.3(8) 10_557 . ?
C3 C4 O3 115.0(10) 10_557 10_557 ?
C3 C4 O3 48.3(8) . 10_557 ?
C3 C4 C3 66.7(13) . 10_557 ?
Gd2 O1A Gd2 112.70(19) 7_566 . ?
C1A O1A Gd2 120.0(5) . . ?
O2A C1A O1A 125.2(7) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_dy7
_database_code_depnum_ccdc_archive 'CCDC 2203904'
loop_
_audit_author_name
_audit_author_address
'lili liang'
;bengbu medcial college
China
;
_audit_update_record             
;
2022-11-03 deposited with the CCDC.	2022-11-25 downloaded from the CCDC.
;
_audit_creation_date             2022-10-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C30 H76 Dy14 N6 O64), 4(Cl)'
_chemical_formula_sum            'C15 H38 Cl4 Dy7 N3 O32'
_chemical_formula_weight         2051.74
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      hexagonal
_space_group_IT_number           176
_space_group_name_H-M_alt        'P 63/m'
_space_group_name_Hall           '-P 6c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'

_cell_length_a                   12.0761(3)
_cell_length_b                   12.0761(3)
_cell_length_c                   17.8609(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2255.73(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12573
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.5050
_cell_measurement_theta_min      1.9510
_shelx_estimated_absorpt_T_max   0.386
_shelx_estimated_absorpt_T_min   0.386
_exptl_absorpt_coefficient_mu    11.775
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70836
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.64a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.021
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1870
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18339
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.495
_diffrn_reflns_theta_min         1.947
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -62.00 -37.00   0.50    1.37    --  -11.30 119.00  82.00   50
  2  ω    -10.00  16.00   0.50    1.37    --   10.52  60.00 -37.00   52
  3  ω     27.00  85.00   0.50    1.37    --   10.52  60.00 -37.00  116
  4  ω    -43.00  70.00   0.50    1.37    --  -11.30  35.00  37.00  226
  5  ω      0.00  33.00   0.50    1.37    --  -11.30 -99.00 120.00   66
  6  ω     -6.00  22.00   0.50    1.37    --  -11.30 -99.00  60.00   56
  7  ω     24.00  50.00   0.50    1.37    --   10.52 -99.00 -90.00   52
  8  ω    -10.00  33.00   0.50    1.37    --  -11.30 -99.00-180.00   86
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0517458000
_diffrn_orient_matrix_UB_12      0.0141415000
_diffrn_orient_matrix_UB_13      0.0244268000
_diffrn_orient_matrix_UB_21      0.0429744000
_diffrn_orient_matrix_UB_22      0.0460905000
_diffrn_orient_matrix_UB_23      -0.0258140000
_diffrn_orient_matrix_UB_31      -0.0086556000
_diffrn_orient_matrix_UB_32      0.0476922000
_diffrn_orient_matrix_UB_33      0.0177369000
_diffrn_oxdiff_digest_frames     
;
015e1e20f3e32e6737faa49c487116d287007049e70
;
_diffrn_oxdiff_digest_hkl        
;
01bf9311f117225989357a328ca7a3c90cef4d
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1441
_reflns_number_total             1592
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.30
_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 1.171.41.64a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.64a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.64a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.927
_refine_diff_density_min         -1.617
_refine_diff_density_rms         0.270
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     125
_refine_ls_number_reflns         1592
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0373
_refine_ls_restrained_S_all      1.142
_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)+(0.0308P)²+61.7569P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0889
_refine_ls_wR_factor_ref         0.0920
_refine_special_details          ?
_olex2_refinement_description    
;
1. Shared sites
{C1, C1A}
{O3, O3A}
{O4, O4A}
2. Restrained distances
 O6-C4
 1.25 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Cl2 \\sim Cl3: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.01 within 2A
Uanis(Cl3) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C2) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(O5) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C2) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(Cl3) = Uanis(Cl2)
Uanis(C1) = Uanis(C1A)
Uanis(O3) = Uanis(O3A)
Uanis(O4) = Uanis(O4A)
4. Others
 Sof(Cl3)=0.5*(1-FVAR(2))
 Sof(Cl2)=0.5*FVAR(2)
 Fixed Sof: O3(0.5) O4(0.5) O5(0.5) O6(0.5) N1(0.5) H1A(0.5) C1(0.5) C2(0.5)
 H2A(0.5) H2B(0.5) C3(0.5) H3A(0.5) H3B(0.5) Cl1(0.166667) O3A(0.5) O4A(0.5)
 C1A(0.5) H1AA(0.5)
5.a Riding coordinates:
 N1(H1A)
5.b Rotating group:
 O1W(H1WA,H1WB)
5.c Ternary CH refined with riding coordinates:
 O1(H1), O2(H2)
5.d Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B)
5.e Aromatic/amide H refined with riding coordinates:
 C1A(H1AA)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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 0.47625(4) 0.60370(4) 0.58379(2) 0.01278(15) Uani 1 1 d . . . . .
Dy2 Dy 0.333333 0.666667 0.750000 0.0092(2) Uani 1 6 d S T P A .
O1 O 0.333333 0.666667 0.5311(6) 0.011(2) Uani 1 3 d S T P A .
H1 H 0.333334 0.666666 0.475131 0.013 Uiso 1 3 calc RS T P . .
O1W O 0.4505(7) 0.4021(6) 0.6307(4) 0.0232(15) Uani 1 1 d . . . . .
H1WA H 0.475046 0.365039 0.596960 0.035 Uiso 1 1 d GR . . . .
H1WB H 0.368639 0.345270 0.637020 0.035 Uiso 1 1 d GR . . . .
O2 O 0.2914(6) 0.5170(6) 0.6522(3) 0.0113(11) Uani 1 1 d . . . . .
H2 H 0.265244 0.429518 0.671328 0.014 Uiso 1 1 calc R . . A .
O3 O 0.6259(6) 0.5505(6) 0.5176(4) 0.0167(13) Uani 0.5 1 d . . . A 1
O4 O 0.8288(6) 0.6092(7) 0.4902(4) 0.0242(15) Uani 0.5 1 d . . . A 1
O5 O 0.5039(10) 0.6093(11) 0.7303(6) 0.012(3) Uani 0.5 1 d . U . A -1
O6 O 0.6303(12) 0.6435(12) 0.8230(5) 0.023(3) Uani 0.5 1 d D . . A -1
N1 N 0.7076(15) 0.7192(15) 0.6374(8) 0.016(3) Uani 0.5 1 d . . . A .
H1A H 0.724624 0.795232 0.649078 0.019 Uiso 0.5 1 d R . . B 1
C1 C 0.7455(9) 0.6212(9) 0.5254(5) 0.0181(18) Uani 0.5 1 d . . . A 1
C2 C 0.7993(16) 0.7341(16) 0.5810(9) 0.011(3) Uani 0.5 1 d . U . A 1
H2A H 0.876180 0.741556 0.605651 0.013 Uiso 0.5 1 calc R . . A 1
H2B H 0.825790 0.814322 0.553017 0.013 Uiso 0.5 1 calc R . . A 1
C3 C 0.7190(17) 0.6616(18) 0.7094(11) 0.018(4) Uani 0.5 1 d . U . A -1
H3A H 0.719858 0.581265 0.699935 0.022 Uiso 0.5 1 calc R . . A -1
H3B H 0.798054 0.721787 0.736481 0.022 Uiso 0.5 1 calc R . . A -1
C4 C 0.6116(13) 0.6380(12) 0.750000 0.023(3) Uani 1 2 d DS TU P . .
Cl1 Cl 0.333333 0.666667 0.3466(7) 0.045(3) Uani 0.5 3 d S T P . .
Cl2 Cl 0.7302(6) 0.9544(6) 0.750000 0.0435(15) Uani 0.759(12) 2 d S TU P C 1
Cl3 Cl 0.209(3) 0.259(3) 0.6874(16) 0.0435(15) Uani 0.121(6) 1 d . U . C 2
O3A O 0.6259(6) 0.5505(6) 0.5176(4) 0.0167(13) Uani 0.5 1 d . . . A 2
O4A O 0.8288(6) 0.6092(7) 0.4902(4) 0.0242(15) Uani 0.5 1 d . . . A 2
C1A C 0.7455(9) 0.6212(9) 0.5254(5) 0.0181(18) Uani 0.5 1 d . . . A 2
H1AA H 0.774615 0.688712 0.560855 0.022 Uiso 0.5 1 calc R . . A 2


_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 Dy1 3.8220(7) 2_665 ?
Dy1 Dy2 3.6990(4) . ?
Dy1 O1 2.399(4) . ?
Dy1 O1W 2.443(6) . ?
Dy1 O2 2.362(6) 2_665 ?
Dy1 O2 2.288(6) . ?
Dy1 O3 2.444(6) 7_666 ?
Dy1 O3 2.497(6) . ?
Dy1 O4 2.335(7) 8_566 ?
Dy1 O5 2.635(10) . ?
Dy1 N1 2.602(15) . ?
Dy1 O3A 2.497(6) . ?
Dy2 O2 2.379(6) 10_557 ?
Dy2 O2 2.379(6) . ?
Dy2 O2 2.379(6) 2_665 ?
Dy2 O2 2.379(6) 3_565 ?
Dy2 O2 2.379(6) 11_667 ?
Dy2 O2 2.379(6) 12_567 ?
Dy2 O5 2.505(11) . ?
O1 H1 1.0000 . ?
O1W H1WA 0.8856 . ?
O1W H1WB 0.8845 . ?
O2 H2 1.0000 . ?
O3 C1 1.266(11) . ?
O4 C1 1.254(11) . ?
O5 C4 1.219(17) . ?
O6 C4 1.319(8) . ?
N1 H1A 0.8600 . ?
N1 C2 1.44(2) . ?
N1 C3 1.50(2) . ?
C1 C2 1.543(18) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.38(2) . ?
Cl3 Cl3 2.24(6) 10_557 ?
O3A C1A 1.266(11) . ?
O4A C1A 1.254(11) . ?
C1A H1AA 0.9500 . ?

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
Dy2 Dy1 Dy1 58.895(5) . 2_665 ?
O1 Dy1 Dy1 37.19(13) . 2_665 ?
O1 Dy1 Dy2 76.5(2) . . ?
O1 Dy1 O1W 134.20(18) . . ?
O1 Dy1 O3 77.4(2) . 7_666 ?
O1 Dy1 O3 128.6(3) . . ?
O1 Dy1 O5 118.9(3) . . ?
O1 Dy1 N1 136.4(3) . . ?
O1 Dy1 O3A 128.6(3) . . ?
O1W Dy1 Dy1 152.39(17) . 2_665 ?
O1W Dy1 Dy2 95.13(16) . . ?
O1W Dy1 O3 69.8(2) . . ?
O1W Dy1 O3 74.4(2) . 7_666 ?
O1W Dy1 O5 68.7(3) . . ?
O1W Dy1 N1 88.6(4) . . ?
O1W Dy1 O3A 69.8(2) . . ?
O2 Dy1 Dy1 34.09(14) 2_665 2_665 ?
O2 Dy1 Dy1 77.61(14) . 2_665 ?
O2 Dy1 Dy2 38.88(14) 2_665 . ?
O2 Dy1 Dy2 38.44(15) . . ?
O2 Dy1 O1 69.1(2) 2_665 . ?
O2 Dy1 O1 70.3(2) . . ?
O2 Dy1 O1W 75.6(2) . . ?
O2 Dy1 O1W 128.6(2) 2_665 . ?
O2 Dy1 O2 73.9(3) . 2_665 ?
O2 Dy1 O3 143.2(2) . . ?
O2 Dy1 O3 92.4(2) . 7_666 ?
O2 Dy1 O3 139.1(2) 2_665 . ?
O2 Dy1 O3 146.3(2) 2_665 7_666 ?
O2 Dy1 O4 142.0(2) . 8_566 ?
O2 Dy1 O5 64.1(3) . . ?
O2 Dy1 O5 61.0(3) 2_665 . ?
O2 Dy1 N1 126.1(3) . . ?
O2 Dy1 N1 77.4(3) 2_665 . ?
O2 Dy1 O3A 143.2(2) . . ?
O2 Dy1 O3A 139.1(2) 2_665 . ?
O3 Dy1 Dy1 113.69(14) 7_666 2_665 ?
O3 Dy1 Dy1 137.82(14) . 2_665 ?
O3 Dy1 Dy2 129.93(14) 7_666 . ?
O3 Dy1 Dy2 154.80(15) . . ?
O3 Dy1 O3 66.9(2) 7_666 . ?
O3 Dy1 O5 112.2(3) . . ?
O3 Dy1 O5 139.9(3) 7_666 . ?
O3 Dy1 N1 65.9(3) . . ?
O3 Dy1 N1 132.7(3) 7_666 . ?
O4 Dy1 Dy1 64.79(16) 8_566 2_665 ?
O4 Dy1 Dy2 116.40(17) 8_566 . ?
O4 Dy1 O1 76.3(2) 8_566 . ?
O4 Dy1 O1W 142.3(2) 8_566 . ?
O4 Dy1 O2 77.7(2) 8_566 2_665 ?
O4 Dy1 O3 73.2(2) 8_566 . ?
O4 Dy1 O3 97.6(2) 8_566 7_666 ?
O4 Dy1 O5 121.2(3) 8_566 . ?
O4 Dy1 N1 69.8(4) 8_566 . ?
O5 Dy1 Dy1 93.5(2) . 2_665 ?
O5 Dy1 Dy2 42.6(2) . . ?
N1 Dy1 Dy1 101.8(3) . 2_665 ?
N1 Dy1 Dy2 94.6(3) . . ?
N1 Dy1 O5 62.1(4) . . ?
O3A Dy1 Dy1 137.82(14) . 2_665 ?
O3A Dy1 Dy2 154.80(15) . . ?
O3A Dy1 N1 65.9(3) . . ?
Dy1 Dy2 Dy1 106.755(13) 3_565 12_567 ?
Dy1 Dy2 Dy1 62.212(10) 2_665 3_565 ?
Dy1 Dy2 Dy1 62.212(10) 2_665 . ?
Dy1 Dy2 Dy1 145.292(5) 11_667 3_565 ?
Dy1 Dy2 Dy1 62.212(10) . 3_565 ?
Dy1 Dy2 Dy1 62.212(10) 11_667 12_567 ?
Dy1 Dy2 Dy1 106.755(12) 11_667 2_665 ?
Dy1 Dy2 Dy1 145.292(5) 2_665 12_567 ?
Dy1 Dy2 Dy1 145.292(5) . 12_567 ?
Dy1 Dy2 Dy1 145.292(5) 11_667 . ?
O2 Dy2 Dy1 79.35(14) . 2_665 ?
O2 Dy2 Dy1 38.55(14) 3_565 2_665 ?
O2 Dy2 Dy1 38.55(14) 2_665 . ?
O2 Dy2 Dy1 113.39(14) 10_557 3_565 ?
O2 Dy2 Dy1 113.38(14) 11_667 . ?
O2 Dy2 Dy1 113.38(14) . 12_567 ?
O2 Dy2 Dy1 36.72(14) . . ?
O2 Dy2 Dy1 113.39(14) 3_565 11_667 ?
O2 Dy2 Dy1 173.80(14) 12_567 . ?
O2 Dy2 Dy1 112.17(14) 10_557 . ?
O2 Dy2 Dy1 38.55(14) 12_567 11_667 ?
O2 Dy2 Dy1 112.17(14) 12_567 3_565 ?
O2 Dy2 Dy1 36.72(14) 2_665 2_665 ?
O2 Dy2 Dy1 38.55(14) . 3_565 ?
O2 Dy2 Dy1 79.35(14) 3_565 . ?
O2 Dy2 Dy1 173.80(14) 11_667 3_565 ?
O2 Dy2 Dy1 36.72(14) 12_567 12_567 ?
O2 Dy2 Dy1 36.72(14) 11_667 11_667 ?
O2 Dy2 Dy1 173.80(14) 2_665 12_567 ?
O2 Dy2 Dy1 173.80(14) 10_557 2_665 ?
O2 Dy2 Dy1 38.55(14) 10_557 12_567 ?
O2 Dy2 Dy1 112.17(14) 2_665 11_667 ?
O2 Dy2 Dy1 112.17(14) 11_667 2_665 ?
O2 Dy2 Dy1 173.80(14) . 11_667 ?
O2 Dy2 Dy1 79.35(14) 2_665 3_565 ?
O2 Dy2 Dy1 113.39(14) 12_567 2_665 ?
O2 Dy2 Dy1 112.17(14) 3_565 12_567 ?
O2 Dy2 Dy1 36.72(14) 3_565 3_565 ?
O2 Dy2 Dy1 79.35(14) 11_667 12_567 ?
O2 Dy2 Dy1 79.35(14) 10_557 11_667 ?
O2 Dy2 O2 94.5(3) 3_565 12_567 ?
O2 Dy2 O2 72.0(2) 11_667 10_557 ?
O2 Dy2 O2 140.33(11) 11_667 . ?
O2 Dy2 O2 140.33(11) 3_565 10_557 ?
O2 Dy2 O2 72.0(2) 12_567 11_667 ?
O2 Dy2 O2 72.0(2) 3_565 . ?
O2 Dy2 O2 140.33(11) 3_565 11_667 ?
O2 Dy2 O2 72.0(2) 2_665 . ?
O2 Dy2 O2 94.5(3) . 10_557 ?
O2 Dy2 O2 94.5(3) 11_667 2_665 ?
O2 Dy2 O2 140.33(11) 12_567 . ?
O2 Dy2 O2 140.33(11) 2_665 10_557 ?
O2 Dy2 O2 140.33(11) 12_567 2_665 ?
O2 Dy2 O2 72.0(2) 3_565 2_665 ?
O2 Dy2 O2 72.0(2) 12_567 10_557 ?
O2 Dy2 O5 65.1(3) . . ?
O2 Dy2 O5 77.6(3) 10_557 . ?
O2 Dy2 O5 140.8(3) 12_567 . ?
O2 Dy2 O5 75.5(3) 11_667 . ?
O2 Dy2 O5 62.8(3) 2_665 . ?
O2 Dy2 O5 124.6(3) 3_565 . ?
O5 Dy2 Dy1 98.7(2) . 2_665 ?
O5 Dy2 Dy1 45.4(2) . . ?
O5 Dy2 Dy1 102.2(2) . 3_565 ?
O5 Dy2 Dy1 115.9(2) . 12_567 ?
O5 Dy2 Dy1 112.2(2) . 11_667 ?
Dy1 O1 Dy1 105.6(3) 2_665 3_565 ?
Dy1 O1 Dy1 105.6(3) 2_665 . ?
Dy1 O1 Dy1 105.6(3) 3_565 . ?
Dy1 O1 H1 113.1 . . ?
Dy1 O1 H1 113.1 2_665 . ?
Dy1 O1 H1 113.1 3_565 . ?
Dy1 O1W H1WA 111.2 . . ?
Dy1 O1W H1WB 110.7 . . ?
H1WA O1W H1WB 102.8 . . ?
Dy1 O2 Dy1 110.6(2) . 3_565 ?
Dy1 O2 Dy2 104.8(2) . . ?
Dy1 O2 Dy2 102.6(2) 3_565 . ?
Dy1 O2 H2 112.7 . . ?
Dy1 O2 H2 112.7 3_565 . ?
Dy2 O2 H2 112.7 . . ?
Dy1 O3 Dy1 113.1(2) 7_666 . ?
C1 O3 Dy1 120.2(5) . . ?
C1 O3 Dy1 124.5(6) . 7_666 ?
C1 O4 Dy1 146.4(6) . 9_656 ?
Dy2 O5 Dy1 92.0(3) . . ?
C4 O5 Dy1 113.4(6) . . ?
C4 O5 Dy2 142.1(9) . . ?
Dy1 N1 H1A 106.3 . . ?
C2 N1 Dy1 111.2(10) . . ?
C2 N1 H1A 106.1 . . ?
C2 N1 C3 114.5(13) . . ?
C3 N1 Dy1 112.9(11) . . ?
C3 N1 H1A 105.0 . . ?
O3 C1 C2 120.1(9) . . ?
O4 C1 O3 125.3(8) . . ?
O4 C1 C2 114.6(9) . . ?
N1 C2 C1 112.5(13) . . ?
N1 C2 H2A 109.1 . . ?
N1 C2 H2B 109.1 . . ?
C1 C2 H2A 109.1 . . ?
C1 C2 H2B 109.1 . . ?
H2A C2 H2B 107.8 . . ?
N1 C3 H3A 110.8 . . ?
N1 C3 H3B 110.8 . . ?
H3A C3 H3B 108.9 . . ?
C4 C3 N1 104.5(12) . . ?
C4 C3 H3A 110.8 . . ?
C4 C3 H3B 110.8 . . ?
O5 C4 O6 115.5(11) . . ?
O5 C4 C3 131.6(9) . . ?
O6 C4 C3 112.8(13) . . ?
Dy1 O3A Dy1 113.1(2) 7_666 . ?
C1A O3A Dy1 120.2(5) . . ?
O3A C1A H1AA 117.4 . . ?
O4A C1A O3A 125.3(8) . . ?
O4A C1A H1AA 117.4 . . ?

_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 1.331
_oxdiff_exptl_absorpt_empirical_full_min 0.597
