# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2020

####################################################################### 
# 
# 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 
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data_mo_0428_3_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 1866365'
loop_
_audit_author_name
_audit_author_address
'Wen-Min Wang'
;Taiyuan Normal University
China
;
_audit_update_record             
;
2018-09-07 deposited with the CCDC.	2020-02-17 downloaded from the CCDC.
;
_audit_creation_date             2018-04-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C76 H88 Gd4 N16 O16, 4(C H4 O)'
_chemical_formula_sum            'C80 H104 Gd4 N16 O20'
_chemical_formula_weight         2238.79
_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'
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      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+3/4, x+1/4, z+1/4'
'-x, -y+1/2, z'
'y+1/4, -x+1/4, z+1/4'
'x+1/2, y+1/2, z+1/2'
'-y+5/4, x+3/4, z+3/4'
'-x+1/2, -y+1, z+1/2'
'y+3/4, -x+3/4, z+3/4'
'-x, -y, -z'
'y-3/4, -x-1/4, -z-1/4'
'x, y-1/2, -z'
'-y-1/4, x-1/4, -z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'y-1/4, -x+1/4, -z+1/4'
'x+1/2, y, -z+1/2'
'-y+1/4, x+1/4, -z+1/4'

_cell_length_a                   26.8502(16)
_cell_length_b                   26.8502(16)
_cell_length_c                   16.7797(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     12097.0(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9977
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.36
_cell_measurement_theta_min      2.65
_shelx_estimated_absorpt_T_max   0.792
_shelx_estimated_absorpt_T_min   0.575
_exptl_absorpt_coefficient_mu    2.220
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5263
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0967 before and 0.0755 after correction.
The Ratio of minimum to maximum transmission is 0.7061.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4448
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1102
_diffrn_reflns_av_unetI/netI     0.0589
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            50215
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.387
_diffrn_reflns_theta_min         2.086
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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                3694
_reflns_number_total             6153
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         1.863
_refine_diff_density_min         -1.211
_refine_diff_density_rms         0.153
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     276
_refine_ls_number_reflns         6153
_refine_ls_number_restraints     32
_refine_ls_R_factor_all          0.1028
_refine_ls_R_factor_gt           0.0558
_refine_ls_restrained_S_all      1.042
_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)+(0.0930P)²+91.4390P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1485
_refine_ls_wR_factor_ref         0.1830
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C16-C15
 1.5 with sigma of 0.02
 N4-C16
 2.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C16 \\sim C15 \\sim N4: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(N4) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C15) \\sim Ueq, Uanis(C16) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C17(H17A,H17B), C15(H15A,H15B)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C8(H8), C13(H13), C11(H11), C10(H10), C4(H4)
4.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C16(H16A,H16B,
 H16C)
4.d Idealised tetrahedral OH refined as rotating group:
 O5(H5A)
;
_atom_sites_solution_hydrogens   geom
_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 0.51629(2) 0.34972(2) 0.37627(3) 0.03197(15) Uani 1 1 d . . . . .
O2 O 0.5775(2) 0.3059(2) 0.4452(3) 0.0424(14) Uani 1 1 d . . . . .
O3 O 0.6553(2) 0.1703(2) 0.3905(4) 0.0479(15) Uani 1 1 d . . . . .
N3 N 0.6503(3) 0.2539(3) 0.4954(5) 0.0491(19) Uani 1 1 d . . . . .
N1 N 0.5368(3) 0.3814(3) 0.5145(4) 0.0471(18) Uani 1 1 d . . . . .
N2 N 0.6351(3) 0.2933(3) 0.5446(5) 0.0468(18) Uani 1 1 d . . . . .
O5 O 0.3792(3) 0.4215(3) 0.3732(5) 0.0651(19) Uani 1 1 d . . . . .
H5A H 0.410114 0.424385 0.379720 0.098 Uiso 1 1 calc GR . . . .
O1 O 0.4694(2) 0.4218(2) 0.4223(4) 0.0553(17) Uani 1 1 d . . . . .
C3 C 0.5293(5) 0.4430(4) 0.6160(7) 0.072(3) Uani 1 1 d . . . . .
H3 H 0.513217 0.471980 0.635757 0.086 Uiso 1 1 calc R . . . .
C14 C 0.7021(3) 0.1676(4) 0.4151(7) 0.054(3) Uani 1 1 d . . . . .
C6 C 0.5763(3) 0.3617(3) 0.5539(6) 0.045(2) Uani 1 1 d . . . . .
C5 C 0.5933(4) 0.3814(4) 0.6244(7) 0.068(3) Uani 1 1 d . . . . .
H5 H 0.621310 0.367367 0.650600 0.082 Uiso 1 1 calc R . . . .
C9 C 0.7204(3) 0.1963(3) 0.4776(6) 0.051(2) Uani 1 1 d . . . . .
C8 C 0.6928(3) 0.2359(3) 0.5170(6) 0.050(2) Uani 1 1 d . . . . .
H8 H 0.707607 0.249981 0.563266 0.060 Uiso 1 1 calc R . . . .
C13 C 0.7340(3) 0.1336(3) 0.3779(6) 0.052(2) Uani 1 1 d . . . . .
H13 H 0.721472 0.114729 0.334532 0.063 Uiso 1 1 calc R . . . .
C7 C 0.5972(3) 0.3179(3) 0.5128(5) 0.041(2) Uani 1 1 d . . . . .
C1 C 0.4671(4) 0.4373(4) 0.5034(6) 0.061(3) Uani 1 1 d . . . . .
H1A H 0.437533 0.422385 0.529533 0.073 Uiso 1 1 calc R . . . .
H1B H 0.464051 0.473963 0.506316 0.073 Uiso 1 1 calc R . . . .
C12 C 0.7835(4) 0.1260(5) 0.4012(8) 0.073(3) Uani 1 1 d . . . . .
N4 N 0.8133(4) 0.0949(5) 0.3595(8) 0.106(3) Uani 1 1 d D U . . .
C11 C 0.7993(4) 0.1530(5) 0.4696(8) 0.083(4) Uani 1 1 d . . . . .
H11 H 0.831534 0.147079 0.491095 0.099 Uiso 1 1 calc R . . . .
C2 C 0.5137(4) 0.4206(4) 0.5452(6) 0.056(3) Uani 1 1 d . . . . .
C10 C 0.7691(4) 0.1873(4) 0.5047(8) 0.069(3) Uani 1 1 d . . . . .
H10 H 0.781271 0.205676 0.549017 0.083 Uiso 1 1 calc R . . . .
C20 C 0.3647(5) 0.4483(5) 0.3063(10) 0.104(5) Uani 1 1 d . . . . .
H20A H 0.391683 0.448227 0.267051 0.156 Uiso 1 1 calc GR . . . .
H20B H 0.357152 0.482729 0.321777 0.156 Uiso 1 1 calc GR . . . .
H20C H 0.334926 0.433013 0.283018 0.156 Uiso 1 1 calc GR . . . .
C4 C 0.5689(5) 0.4220(5) 0.6565(8) 0.090(4) Uani 1 1 d . . . . .
H4 H 0.579245 0.435416 0.706221 0.108 Uiso 1 1 calc R . . . .
O4 O 0.4602(2) 0.3036(2) 0.4493(4) 0.0458(15) Uani 1 1 d . . . . .
C17 C 0.7978(5) 0.0645(5) 0.2940(9) 0.102(5) Uani 1 1 d . . . . .
H17A H 0.827227 0.056671 0.260793 0.123 Uiso 1 1 calc R . . . .
H17B H 0.774279 0.083843 0.260623 0.123 Uiso 1 1 calc R . . . .
C18 C 0.7733(5) 0.0169(5) 0.3178(9) 0.099(5) Uani 1 1 d . . . . .
H18A H 0.757956 0.001490 0.270907 0.149 Uiso 1 1 calc GR . . . .
H18B H 0.747658 0.023762 0.357823 0.149 Uiso 1 1 calc GR . . . .
H18C H 0.798285 -0.005696 0.340184 0.149 Uiso 1 1 calc GR . . . .
C19 C 0.4598(4) 0.2983(5) 0.5358(7) 0.079(4) Uani 1 1 d . . . . .
H19A H 0.493174 0.289081 0.554241 0.118 Uiso 1 1 calc GR . . . .
H19B H 0.436003 0.272354 0.551008 0.118 Uiso 1 1 calc GR . . . .
H19C H 0.450002 0.330008 0.560135 0.118 Uiso 1 1 calc GR . . . .
C15 C 0.8722(7) 0.1001(7) 0.3745(11) 0.137(5) Uani 1 1 d D U . . .
H15A H 0.891601 0.092229 0.325978 0.164 Uiso 1 1 calc R . . . .
H15B H 0.881175 0.133851 0.393567 0.164 Uiso 1 1 calc R . . . .
C16 C 0.8793(7) 0.0624(8) 0.4369(12) 0.189(8) Uani 1 1 d D U . . .
H16A H 0.868623 0.029788 0.416815 0.284 Uiso 1 1 calc GR . . . .
H16B H 0.859418 0.071226 0.483765 0.284 Uiso 1 1 calc GR . . . .
H16C H 0.914578 0.060882 0.451647 0.284 Uiso 1 1 calc GR . . . .


_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 Gd1 3.8370(5) 10_666 ?
Gd1 Gd1 3.8370(5) 12_656 ?
Gd1 O2 2.330(5) . ?
Gd1 O2 2.356(5) 12_656 ?
Gd1 O3 2.282(6) 12_656 ?
Gd1 N3 2.512(8) 12_656 ?
Gd1 N1 2.530(8) . ?
Gd1 O1 2.434(6) . ?
Gd1 O4 2.303(5) . ?
Gd1 O4 2.280(6) 10_666 ?
O2 C7 1.292(10) . ?
O3 C14 1.324(11) . ?
N3 N2 1.402(10) . ?
N3 C8 1.291(11) . ?
N1 C6 1.357(11) . ?
N1 C2 1.327(11) . ?
N2 C7 1.325(11) . ?
O5 C20 1.391(15) . ?
O1 C1 1.424(11) . ?
C3 C2 1.396(14) . ?
C3 C4 1.381(16) . ?
C14 C9 1.391(14) . ?
C14 C13 1.399(13) . ?
C6 C5 1.374(13) . ?
C6 C7 1.475(12) . ?
C5 C4 1.381(15) . ?
C9 C8 1.455(13) . ?
C9 C10 1.405(13) . ?
C13 C12 1.400(14) . ?
C1 C2 1.502(14) . ?
C12 N4 1.351(15) . ?
C12 C11 1.424(17) . ?
N4 C17 1.431(18) . ?
N4 C15 1.61(2) . ?
C11 C10 1.362(15) . ?
O4 C19 1.458(13) . ?
C17 C18 1.490(18) . ?
C15 C16 1.469(15) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Gd1 Gd1 Gd1 90.0 12_656 10_666 ?
O2 Gd1 Gd1 106.46(15) . 12_656 ?
O2 Gd1 Gd1 34.80(13) 12_656 12_656 ?
O2 Gd1 Gd1 35.24(13) . 10_666 ?
O2 Gd1 Gd1 105.61(14) 12_656 10_666 ?
O2 Gd1 O2 134.9(3) . 12_656 ?
O2 Gd1 N3 146.0(2) . 12_656 ?
O2 Gd1 N3 63.0(2) 12_656 12_656 ?
O2 Gd1 N1 136.9(2) 12_656 . ?
O2 Gd1 N1 64.0(2) . . ?
O2 Gd1 O1 127.5(2) . . ?
O2 Gd1 O1 86.4(2) 12_656 . ?
O3 Gd1 Gd1 170.55(16) 12_656 12_656 ?
O3 Gd1 Gd1 95.37(15) 12_656 10_666 ?
O3 Gd1 O2 135.8(2) 12_656 12_656 ?
O3 Gd1 O2 82.2(2) 12_656 . ?
O3 Gd1 N3 73.0(2) 12_656 12_656 ?
O3 Gd1 N1 74.4(2) 12_656 . ?
O3 Gd1 O1 84.6(2) 12_656 . ?
O3 Gd1 O4 154.9(2) 12_656 . ?
N3 Gd1 Gd1 123.76(18) 12_656 10_666 ?
N3 Gd1 Gd1 97.58(17) 12_656 12_656 ?
N3 Gd1 N1 127.6(2) 12_656 . ?
N1 Gd1 Gd1 98.96(17) . 10_666 ?
N1 Gd1 Gd1 112.49(17) . 12_656 ?
O1 Gd1 Gd1 92.75(15) . 12_656 ?
O1 Gd1 Gd1 161.93(17) . 10_666 ?
O1 Gd1 N3 73.6(2) . 12_656 ?
O1 Gd1 N1 63.5(2) . . ?
O4 Gd1 Gd1 32.95(15) . 12_656 ?
O4 Gd1 Gd1 86.47(15) 10_666 12_656 ?
O4 Gd1 Gd1 87.20(15) . 10_666 ?
O4 Gd1 Gd1 33.33(14) 10_666 10_666 ?
O4 Gd1 O2 66.2(2) . 12_656 ?
O4 Gd1 O2 67.0(2) 10_666 . ?
O4 Gd1 O2 85.7(2) . . ?
O4 Gd1 O2 84.2(2) 10_666 12_656 ?
O4 Gd1 O3 93.7(2) 10_666 12_656 ?
O4 Gd1 N3 91.4(2) 10_666 12_656 ?
O4 Gd1 N3 125.6(2) . 12_656 ?
O4 Gd1 N1 130.6(2) 10_666 . ?
O4 Gd1 N1 80.5(2) . . ?
O4 Gd1 O1 164.7(2) 10_666 . ?
O4 Gd1 O1 85.4(2) . . ?
O4 Gd1 O4 101.7(3) 10_666 . ?
Gd1 O2 Gd1 110.0(2) . 10_666 ?
C7 O2 Gd1 123.3(5) . 10_666 ?
C7 O2 Gd1 126.8(5) . . ?
C14 O3 Gd1 134.3(6) . 10_666 ?
N2 N3 Gd1 118.9(5) . 10_666 ?
C8 N3 Gd1 128.7(7) . 10_666 ?
C8 N3 N2 112.0(8) . . ?
C6 N1 Gd1 119.1(6) . . ?
C2 N1 Gd1 121.4(7) . . ?
C2 N1 C6 119.0(8) . . ?
C7 N2 N3 111.3(7) . . ?
C1 O1 Gd1 123.9(6) . . ?
C4 C3 C2 118.3(10) . . ?
O3 C14 C9 122.8(9) . . ?
O3 C14 C13 118.5(10) . . ?
C9 C14 C13 118.7(9) . . ?
N1 C6 C5 122.0(9) . . ?
N1 C6 C7 112.3(8) . . ?
C5 C6 C7 125.7(9) . . ?
C6 C5 C4 118.9(11) . . ?
C14 C9 C8 124.5(8) . . ?
C14 C9 C10 118.6(9) . . ?
C10 C9 C8 116.9(10) . . ?
N3 C8 C9 126.6(9) . . ?
C14 C13 C12 123.6(11) . . ?
O2 C7 N2 122.9(8) . . ?
O2 C7 C6 117.0(8) . . ?
N2 C7 C6 120.1(8) . . ?
O1 C1 C2 108.8(8) . . ?
C13 C12 C11 115.7(10) . . ?
N4 C12 C13 120.5(12) . . ?
N4 C12 C11 123.8(11) . . ?
C12 N4 C17 125.3(12) . . ?
C12 N4 C15 116.5(13) . . ?
C17 N4 C15 117.2(11) . . ?
C10 C11 C12 121.0(10) . . ?
N1 C2 C3 122.1(10) . . ?
N1 C2 C1 116.4(9) . . ?
C3 C2 C1 121.3(9) . . ?
C11 C10 C9 122.1(11) . . ?
C5 C4 C3 119.6(11) . . ?
Gd1 O4 Gd1 113.7(3) 12_656 . ?
C19 O4 Gd1 125.9(5) . . ?
C19 O4 Gd1 120.4(5) . 12_656 ?
N4 C17 C18 114.3(14) . . ?
C16 C15 N4 100.3(14) . . ?

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
Gd1 O2 C7 N2 6.7(12) 10_666 . . . ?
Gd1 O2 C7 N2 -173.6(6) . . . . ?
Gd1 O2 C7 C6 5.1(11) . . . . ?
Gd1 O2 C7 C6 -174.6(6) 10_666 . . . ?
Gd1 O3 C14 C9 38.9(14) 10_666 . . . ?
Gd1 O3 C14 C13 -142.6(7) 10_666 . . . ?
Gd1 N3 N2 C7 -6.4(9) 10_666 . . . ?
Gd1 N3 C8 C9 -4.7(14) 10_666 . . . ?
Gd1 N1 C6 C5 171.5(8) . . . . ?
Gd1 N1 C6 C7 -9.0(10) . . . . ?
Gd1 N1 C2 C3 -170.4(8) . . . . ?
Gd1 N1 C2 C1 14.6(12) . . . . ?
Gd1 O1 C1 C2 27.2(11) . . . . ?
O3 C14 C9 C8 -7.0(15) . . . . ?
O3 C14 C9 C10 173.6(9) . . . . ?
O3 C14 C13 C12 -177.1(10) . . . . ?
N3 N2 C7 O2 0.2(12) . . . . ?
N3 N2 C7 C6 -178.4(8) . . . . ?
N1 C6 C5 C4 1.0(17) . . . . ?
N1 C6 C7 O2 3.2(11) . . . . ?
N1 C6 C7 N2 -178.1(8) . . . . ?
N2 N3 C8 C9 -177.4(8) . . . . ?
O1 C1 C2 N1 -25.4(13) . . . . ?
O1 C1 C2 C3 159.5(10) . . . . ?
C14 C9 C8 N3 -7.9(16) . . . . ?
C14 C9 C10 C11 3.0(17) . . . . ?
C14 C13 C12 N4 -175.8(11) . . . . ?
C14 C13 C12 C11 3.8(17) . . . . ?
C6 N1 C2 C3 1.3(15) . . . . ?
C6 N1 C2 C1 -173.7(9) . . . . ?
C6 C5 C4 C3 -2(2) . . . . ?
C5 C6 C7 O2 -177.3(10) . . . . ?
C5 C6 C7 N2 1.4(15) . . . . ?
C9 C14 C13 C12 1.5(15) . . . . ?
C8 N3 N2 C7 167.1(8) . . . . ?
C8 C9 C10 C11 -176.4(11) . . . . ?
C13 C14 C9 C8 174.5(9) . . . . ?
C13 C14 C9 C10 -4.9(14) . . . . ?
C13 C12 N4 C17 -5(2) . . . . ?
C13 C12 N4 C15 163.2(11) . . . . ?
C13 C12 C11 C10 -5.7(19) . . . . ?
C7 C6 C5 C4 -178.5(11) . . . . ?
C12 N4 C17 C18 -81.8(18) . . . . ?
C12 N4 C15 C16 93.6(17) . . . . ?
C12 C11 C10 C9 3(2) . . . . ?
N4 C12 C11 C10 173.9(13) . . . . ?
C11 C12 N4 C17 175.4(14) . . . . ?
C11 C12 N4 C15 -16(2) . . . . ?
C2 N1 C6 C5 -0.4(14) . . . . ?
C2 N1 C6 C7 179.1(8) . . . . ?
C2 C3 C4 C5 3(2) . . . . ?
C10 C9 C8 N3 171.5(10) . . . . ?
C4 C3 C2 N1 -2.7(18) . . . . ?
C4 C3 C2 C1 172.0(12) . . . . ?
C17 N4 C15 C16 -97.2(17) . . . . ?
C15 N4 C17 C18 110.1(14) . . . . ?

_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_mo_0111_1_0m
_database_code_depnum_ccdc_archive 'CCDC 1866366'
loop_
_audit_author_name
_audit_author_address
'Wen-Min Wang' 'Taiyuan Normal University'
_audit_update_record             
;
2018-09-07 deposited with the CCDC.	2020-02-17 downloaded from the CCDC.
;
_audit_creation_date             2018-01-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C76 H88 Dy4 N16 O16, 4(C2 H5 O), 4(C H4 O)'
_chemical_formula_sum            'C88 H124 Dy4 N16 O24'
_chemical_formula_weight         2440.02
_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'
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      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+3/4, x+1/4, z+1/4'
'-x, -y+1/2, z'
'y+1/4, -x+1/4, z+1/4'
'x+1/2, y+1/2, z+1/2'
'-y+5/4, x+3/4, z+3/4'
'-x+1/2, -y+1, z+1/2'
'y+3/4, -x+3/4, z+3/4'
'-x, -y, -z'
'y-3/4, -x-1/4, -z-1/4'
'x, y-1/2, -z'
'-y-1/4, x-1/4, -z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'y-1/4, -x+1/4, -z+1/4'
'x+1/2, y, -z+1/2'
'-y+1/4, x+1/4, -z+1/4'

_cell_length_a                   26.9020(14)
_cell_length_b                   26.9020(14)
_cell_length_c                   13.9514(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10096.9(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5933
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      2.70
_shelx_estimated_absorpt_T_max   0.679
_shelx_estimated_absorpt_T_min   0.476
_exptl_absorpt_coefficient_mu    3.002
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5791
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0770 before and 0.0617 after correction.
The Ratio of minimum to maximum transmission is 0.7769.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4880
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1143
_diffrn_reflns_av_unetI/netI     0.0563
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            44363
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.397
_diffrn_reflns_theta_min         2.700
_diffrn_ambient_temperature      150.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_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                2784
_reflns_number_total             5175
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         2.990
_refine_diff_density_min         -1.074
_refine_diff_density_rms         0.180
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     285
_refine_ls_number_reflns         5175
_refine_ls_number_restraints     53
_refine_ls_R_factor_all          0.1627
_refine_ls_R_factor_gt           0.0856
_refine_ls_restrained_S_all      1.094
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1280P)²+167.1380P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2116
_refine_ls_wR_factor_ref         0.2783
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 C16-C15
 1.52 with sigma of 0.02
3. Rigid bond restraints
 O5, C20, C21
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C15, C16, N4
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C22A, O6
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C22B, O6, C22A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 O4, C19
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C17, N4
 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(C15) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C19) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C21) \\sim Ueq, Uanis(C20) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C22A) \\sim Ueq, Uanis(O6) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C22A) \\sim Ueq, Uanis(O6) \\sim Ueq, Uanis(C22B) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C22A) = Uanis(C22B)
5. Others
 Sof(H6B)=Sof(C22B)=Sof(H22D)=Sof(H22E)=Sof(H22F)=1-FVAR(1)
 Sof(C22A)=Sof(H22A)=Sof(H22B)=Sof(H22C)=Sof(H6A)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C17(H17A,H17B), C15(H15A,H15B)
6.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C5(H5), C4(H4), C3(H3), C10(H10), C11(H11), C13(H13), C20(H20)
6.c Fitted hexagon refined as free rotating group:
 N1(C6,C5,C4,C3,C2), C14(C9,C10,C11,C12,C13)
6.d Tetrahedral OH refined with riding coordinates:
 O6(H6A), O6(H6B)
6.e Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C18(H18A,H18B,H18C), C21(H21A,H21B,H21C), C16(H16A,H16B,
 H16C), C22A(H22A,H22B,H22C), C22B(H22D,H22E,H22F)
6.f Idealised tetrahedral OH refined as rotating group:
 O5(H5A)
;
_atom_sites_solution_hydrogens   geom
_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 0.60106(2) 0.26109(2) 0.38193(5) 0.0595(3) Uani 1 1 d . . . . .
O3 O 0.6602(4) 0.3213(4) 0.4163(9) 0.077(3) Uani 1 1 d . . . . .
O2 O 0.5748(3) 0.1871(3) 0.4583(8) 0.065(3) Uani 1 1 d . . . . .
O1 O 0.4584(4) 0.0784(4) 0.4135(10) 0.080(3) Uani 1 1 d . . . . .
O4 O 0.5395(3) 0.3006(3) 0.4640(8) 0.069(3) Uani 1 1 d . U . . .
O5 O 0.6344(4) 0.4127(4) 0.3634(10) 0.091(3) Uani 1 1 d . U . . .
H5A H 0.604335 0.421088 0.364605 0.137 Uiso 1 1 calc GR . . . .
N3 N 0.6427(4) 0.2381(4) 0.5412(9) 0.067(3) Uani 1 1 d . . . . .
N2 N 0.6236(5) 0.1977(5) 0.5927(11) 0.078(4) Uani 1 1 d . . . . .
C8 C 0.6805(5) 0.2556(6) 0.5828(12) 0.072(4) Uani 1 1 d . . . . .
H8 H 0.689971 0.240288 0.641379 0.087 Uiso 1 1 calc R . . . .
N1 N 0.5271(4) 0.1115(3) 0.5305(6) 0.072(3) Uani 1 1 d . . . . .
C6 C 0.5658(4) 0.1306(4) 0.5852(8) 0.072(4) Uani 1 1 d G . . . .
C5 C 0.5766(5) 0.1100(5) 0.6743(8) 0.117(8) Uani 1 1 d G . . . .
H5 H 0.603057 0.123099 0.711662 0.141 Uiso 1 1 calc R . . . .
C4 C 0.5486(6) 0.0704(5) 0.7086(8) 0.124(8) Uani 1 1 d G . . . .
H4 H 0.555959 0.056402 0.769480 0.149 Uiso 1 1 calc R . . . .
C3 C 0.5099(5) 0.0513(4) 0.6539(9) 0.118(8) Uani 1 1 d G . . . .
H3 H 0.490769 0.024241 0.677369 0.142 Uiso 1 1 calc R . . . .
C2 C 0.4991(4) 0.0718(4) 0.5648(8) 0.085(5) Uani 1 1 d G . . . .
C1 C 0.4562(7) 0.0572(6) 0.5092(14) 0.090(5) Uani 1 1 d . . . . .
H1A H 0.425606 0.068577 0.541783 0.108 Uiso 1 1 calc R . . . .
H1B H 0.454999 0.020482 0.504614 0.108 Uiso 1 1 calc R . . . .
C7 C 0.5891(5) 0.1748(6) 0.5435(12) 0.067(4) Uani 1 1 d . . . . .
C14 C 0.7026(3) 0.3256(4) 0.4670(7) 0.067(4) Uani 1 1 d . . . . .
C9 C 0.7120(3) 0.2980(4) 0.5493(8) 0.067(4) Uani 1 1 d G . . . .
C10 C 0.7558(4) 0.3054(4) 0.6002(7) 0.086(5) Uani 1 1 d G . . . .
H10 H 0.762271 0.286566 0.656395 0.104 Uiso 1 1 calc R . . . .
C11 C 0.7902(3) 0.3404(5) 0.5688(9) 0.113(7) Uani 1 1 d G . . . .
H11 H 0.820106 0.345476 0.603571 0.136 Uiso 1 1 calc R . . . .
C12 C 0.7807(4) 0.3680(4) 0.4865(10) 0.100(6) Uani 1 1 d G . . . .
C13 C 0.7369(4) 0.3606(4) 0.4357(8) 0.087(5) Uani 1 1 d G . . . .
H13 H 0.730466 0.379430 0.379446 0.104 Uiso 1 1 calc R . . . .
C19 C 0.5378(9) 0.2992(9) 0.5663(17) 0.127(8) Uani 1 1 d . U . . .
H19A H 0.548023 0.266291 0.588822 0.191 Uiso 1 1 calc GR . . . .
H19B H 0.503804 0.306081 0.587981 0.191 Uiso 1 1 calc GR . . . .
H19C H 0.560334 0.324461 0.592415 0.191 Uiso 1 1 calc GR . . . .
C17 C 0.8087(7) 0.4329(9) 0.3777(16) 0.109(7) Uani 1 1 d . U . . .
H17A H 0.790837 0.415340 0.325754 0.131 Uiso 1 1 calc R . . . .
H17B H 0.841265 0.443862 0.352202 0.131 Uiso 1 1 calc R . . . .
N4 N 0.8165(7) 0.3999(7) 0.4546(17) 0.133(7) Uani 1 1 d . U . . .
C18 C 0.7793(11) 0.4773(10) 0.408(2) 0.154(11) Uani 1 1 d . . . . .
H18A H 0.765879 0.494104 0.351567 0.232 Uiso 1 1 calc GR . . . .
H18B H 0.800848 0.500267 0.443599 0.232 Uiso 1 1 calc GR . . . .
H18C H 0.751852 0.466680 0.449699 0.232 Uiso 1 1 calc GR . . . .
C15 C 0.8770(11) 0.3903(11) 0.484(2) 0.171(10) Uani 1 1 d D U . . .
H15A H 0.884035 0.356922 0.510580 0.205 Uiso 1 1 calc R . . . .
H15B H 0.900907 0.399229 0.432810 0.205 Uiso 1 1 calc R . . . .
C20 C 0.6571(9) 0.4312(9) 0.2771(18) 0.123(7) Uani 1 1 d . U . . .
H20 H 0.682194 0.413738 0.243057 0.148 Uiso 1 1 calc R . . . .
C21 C 0.6391(12) 0.4765(12) 0.249(2) 0.190(12) Uani 1 1 d . U . . .
H21A H 0.651936 0.484554 0.184917 0.285 Uiso 1 1 calc GR . . . .
H21B H 0.649692 0.502083 0.294446 0.285 Uiso 1 1 calc GR . . . .
H21C H 0.602680 0.475324 0.246723 0.285 Uiso 1 1 calc GR . . . .
C16 C 0.8693(12) 0.4298(13) 0.558(2) 0.189(12) Uani 1 1 d D U . . .
H16A H 0.857150 0.460142 0.526627 0.284 Uiso 1 1 calc GR . . . .
H16B H 0.900930 0.436827 0.589952 0.284 Uiso 1 1 calc GR . . . .
H16C H 0.844891 0.418448 0.604954 0.284 Uiso 1 1 calc GR . . . .
C22A C 1.021(2) 0.327(2) 0.569(4) 0.113(8) Uani 0.40(3) 1 d . U P A 1
H22A H 0.989141 0.319673 0.539684 0.169 Uiso 0.40(3) 1 calc GR . P A 1
H22B H 1.018409 0.324520 0.639109 0.169 Uiso 0.40(3) 1 calc GR . P A 1
H22C H 1.045824 0.302025 0.547012 0.169 Uiso 0.40(3) 1 calc GR . P A 1
O6 O 1.0395(8) 0.3812(8) 0.5396(17) 0.193(8) Uani 1 1 d . U . . .
H6A H 1.044412 0.382268 0.480123 0.289 Uiso 0.40(3) 1 calc R . P A 1
H6B H 1.035295 0.372987 0.482047 0.289 Uiso 0.60(3) 1 calc R . P A 2
C22B C 0.9914(13) 0.3514(14) 0.615(2) 0.113(8) Uani 0.60(3) 1 d . U P A 2
H22D H 0.983676 0.318428 0.588986 0.169 Uiso 0.60(3) 1 calc GR . P A 2
H22E H 0.961344 0.371924 0.614721 0.169 Uiso 0.60(3) 1 calc GR . P A 2
H22F H 1.003828 0.348070 0.680533 0.169 Uiso 0.60(3) 1 calc GR . P 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 3.8727(9) 10_666 ?
Dy1 Dy1 3.8728(9) 12_656 ?
Dy1 O3 2.320(10) . ?
Dy1 O2 2.360(10) 12_656 ?
Dy1 O2 2.366(9) . ?
Dy1 O1 2.452(10) 12_656 ?
Dy1 O4 2.343(10) 10_666 ?
Dy1 O4 2.277(9) . ?
Dy1 N3 2.564(13) . ?
Dy1 N1 2.517(8) 12_656 ?
O3 C14 1.347(13) . ?
O2 C7 1.293(18) . ?
O1 C1 1.45(2) . ?
O4 C19 1.43(3) . ?
O5 C20 1.44(3) . ?
N3 N2 1.401(17) . ?
N3 C8 1.263(18) . ?
N2 C7 1.309(19) . ?
C8 C9 1.495(17) . ?
N1 C6 1.3900 . ?
N1 C2 1.3900 . ?
C6 C5 1.3900 . ?
C6 C7 1.464(17) . ?
C5 C4 1.3900 . ?
C4 C3 1.3900 . ?
C3 C2 1.3900 . ?
C2 C1 1.445(19) . ?
C14 C9 1.3900 . ?
C14 C13 1.3900 . ?
C9 C10 1.3900 . ?
C10 C11 1.3900 . ?
C11 C12 1.3900 . ?
C12 C13 1.3900 . ?
C12 N4 1.365(18) . ?
C17 N4 1.41(3) . ?
C17 C18 1.50(3) . ?
N4 C15 1.70(3) . ?
C15 C16 1.495(18) . ?
C20 C21 1.37(3) . ?
C22A O6 1.60(6) . ?
O6 C22B 1.85(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Dy1 Dy1 Dy1 89.857(2) 10_666 12_656 ?
O3 Dy1 Dy1 169.3(3) . 10_666 ?
O3 Dy1 Dy1 96.2(3) . 12_656 ?
O3 Dy1 O2 134.4(4) . . ?
O3 Dy1 O2 84.3(4) . 12_656 ?
O3 Dy1 O1 85.8(3) . 12_656 ?
O3 Dy1 O4 157.1(4) . 10_666 ?
O3 Dy1 N3 71.9(4) . . ?
O3 Dy1 N1 78.0(4) . 12_656 ?
O2 Dy1 Dy1 105.5(2) 12_656 10_666 ?
O2 Dy1 Dy1 34.9(2) . 10_666 ?
O2 Dy1 Dy1 108.4(2) . 12_656 ?
O2 Dy1 Dy1 35.0(2) 12_656 12_656 ?
O2 Dy1 O2 136.1(4) 12_656 . ?
O2 Dy1 O1 128.2(4) 12_656 12_656 ?
O2 Dy1 O1 82.0(4) . 12_656 ?
O2 Dy1 N3 62.5(4) . . ?
O2 Dy1 N3 145.8(4) 12_656 . ?
O2 Dy1 N1 64.5(3) 12_656 12_656 ?
O2 Dy1 N1 132.0(3) . 12_656 ?
O1 Dy1 Dy1 162.0(3) 12_656 12_656 ?
O1 Dy1 Dy1 91.2(2) 12_656 10_666 ?
O1 Dy1 N3 75.3(4) 12_656 . ?
O1 Dy1 N1 63.7(4) 12_656 12_656 ?
O4 Dy1 Dy1 83.3(2) 10_666 12_656 ?
O4 Dy1 Dy1 33.6(3) . 12_656 ?
O4 Dy1 Dy1 86.2(2) . 10_666 ?
O4 Dy1 Dy1 32.5(3) 10_666 10_666 ?
O4 Dy1 O3 93.9(4) . . ?
O4 Dy1 O2 66.1(4) 10_666 . ?
O4 Dy1 O2 82.2(3) 10_666 12_656 ?
O4 Dy1 O2 67.3(4) . 12_656 ?
O4 Dy1 O2 87.1(3) . . ?
O4 Dy1 O1 88.0(4) 10_666 12_656 ?
O4 Dy1 O1 164.3(4) . 12_656 ?
O4 Dy1 O4 97.9(5) . 10_666 ?
O4 Dy1 N3 89.7(4) . . ?
O4 Dy1 N3 127.5(4) 10_666 . ?
O4 Dy1 N1 79.5(4) 10_666 12_656 ?
O4 Dy1 N1 131.6(3) . 12_656 ?
N3 Dy1 Dy1 122.3(3) . 12_656 ?
N3 Dy1 Dy1 97.4(3) . 10_666 ?
N1 Dy1 Dy1 99.2(2) 12_656 12_656 ?
N1 Dy1 Dy1 109.8(2) 12_656 10_666 ?
N1 Dy1 N3 130.3(4) 12_656 . ?
C14 O3 Dy1 138.5(8) . . ?
Dy1 O2 Dy1 110.0(4) 10_666 . ?
C7 O2 Dy1 122.7(9) . . ?
C7 O2 Dy1 126.5(9) . 10_666 ?
C1 O1 Dy1 124.4(9) . 10_666 ?
Dy1 O4 Dy1 113.9(5) . 12_656 ?
C19 O4 Dy1 121.0(10) . . ?
C19 O4 Dy1 124.5(10) . 12_656 ?
N2 N3 Dy1 118.1(9) . . ?
C8 N3 Dy1 131.3(11) . . ?
C8 N3 N2 110.4(14) . . ?
C7 N2 N3 110.9(13) . . ?
N3 C8 C9 126.7(15) . . ?
C6 N1 Dy1 118.3(5) . 10_666 ?
C6 N1 C2 120.0 . . ?
C2 N1 Dy1 121.6(5) . 10_666 ?
N1 C6 C7 113.7(9) . . ?
C5 C6 N1 120.0 . . ?
C5 C6 C7 126.1(9) . . ?
C6 C5 C4 120.0 . . ?
C3 C4 C5 120.0 . . ?
C2 C3 C4 120.0 . . ?
N1 C2 C1 117.1(10) . . ?
C3 C2 N1 120.0 . . ?
C3 C2 C1 122.5(10) . . ?
C2 C1 O1 110.7(12) . . ?
O2 C7 N2 125.0(14) . . ?
O2 C7 C6 116.5(12) . . ?
N2 C7 C6 118.5(13) . . ?
O3 C14 C9 122.9(8) . . ?
O3 C14 C13 117.1(8) . . ?
C9 C14 C13 120.0 . . ?
C14 C9 C8 124.2(9) . . ?
C14 C9 C10 120.0 . . ?
C10 C9 C8 115.5(9) . . ?
C11 C10 C9 120.0 . . ?
C10 C11 C12 120.0 . . ?
C11 C12 C13 120.0 . . ?
N4 C12 C11 118.4(12) . . ?
N4 C12 C13 121.4(13) . . ?
C12 C13 C14 120.0 . . ?
N4 C17 C18 111(2) . . ?
C12 N4 C17 122.7(18) . . ?
C12 N4 C15 120.1(19) . . ?
C17 N4 C15 115.0(18) . . ?
C16 C15 N4 86(2) . . ?
C21 C20 O5 113(2) . . ?

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 O3 C14 C9 -29.8(17) . . . . ?
Dy1 O3 C14 C13 152.3(9) . . . . ?
Dy1 O2 C7 N2 -177.8(11) 10_666 . . . ?
Dy1 O2 C7 N2 -8(2) . . . . ?
Dy1 O2 C7 C6 4.6(18) 10_666 . . . ?
Dy1 O2 C7 C6 174.0(9) . . . . ?
Dy1 O1 C1 C2 -18.1(19) 10_666 . . . ?
Dy1 N3 N2 C7 6.4(16) . . . . ?
Dy1 N3 C8 C9 2(2) . . . . ?
Dy1 N1 C6 C5 -178.5(7) 10_666 . . . ?
Dy1 N1 C6 C7 6.5(12) 10_666 . . . ?
Dy1 N1 C2 C3 178.4(8) 10_666 . . . ?
Dy1 N1 C2 C1 -7.9(14) 10_666 . . . ?
O3 C14 C9 C8 9.5(14) . . . . ?
O3 C14 C9 C10 -177.8(11) . . . . ?
O3 C14 C13 C12 177.9(11) . . . . ?
N3 N2 C7 O2 1(2) . . . . ?
N3 N2 C7 C6 178.3(12) . . . . ?
N3 C8 C9 C14 2(2) . . . . ?
N3 C8 C9 C10 -170.7(14) . . . . ?
N2 N3 C8 C9 178.6(13) . . . . ?
C8 N3 N2 C7 -170.6(14) . . . . ?
C8 C9 C10 C11 173.3(11) . . . . ?
N1 C6 C5 C4 0.0 . . . . ?
N1 C6 C7 O2 -7.1(17) . . . . ?
N1 C6 C7 N2 175.2(12) . . . . ?
N1 C2 C1 O1 15.7(18) . . . . ?
C6 N1 C2 C3 0.0 . . . . ?
C6 N1 C2 C1 173.6(14) . . . . ?
C6 C5 C4 C3 0.0 . . . . ?
C5 C6 C7 O2 178.2(10) . . . . ?
C5 C6 C7 N2 0.5(19) . . . . ?
C5 C4 C3 C2 0.0 . . . . ?
C4 C3 C2 N1 0.0 . . . . ?
C4 C3 C2 C1 -173.3(15) . . . . ?
C3 C2 C1 O1 -170.9(10) . . . . ?
C2 N1 C6 C5 0.0 . . . . ?
C2 N1 C6 C7 -175.1(12) . . . . ?
C7 C6 C5 C4 174.4(13) . . . . ?
C14 C9 C10 C11 0.0 . . . . ?
C9 C14 C13 C12 0.0 . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C10 C11 C12 N4 -176.2(15) . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C11 C12 N4 C17 -173.7(18) . . . . ?
C11 C12 N4 C15 24(2) . . . . ?
C12 N4 C15 C16 -101(2) . . . . ?
C13 C14 C9 C8 -172.7(12) . . . . ?
C13 C14 C9 C10 0.0 . . . . ?
C13 C12 N4 C17 10(3) . . . . ?
C13 C12 N4 C15 -152.0(16) . . . . ?
C17 N4 C15 C16 96(3) . . . . ?
N4 C12 C13 C14 176.1(16) . . . . ?
C18 C17 N4 C12 78(3) . . . . ?
C18 C17 N4 C15 -119(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
