# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 2174075'
loop_
_audit_author_name
_audit_author_address
'xia chengcai'
;NAN JING UNIVERSITY
China
;
_audit_update_record             
;
2022-05-21 deposited with the CCDC.	2022-07-19 downloaded from the CCDC.
;
_audit_creation_date             2022-03-10
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.03.08 svn.r54f81f84 for OlexSys, GUI svn.r6485)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H32 N11 O13 Tb, C H4 O'
_chemical_formula_sum            'C23 H36 N11 O14 Tb'
_chemical_formula_weight         849.55
_chemical_absolute_configuration ?
_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'
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'
Tb Tb -0.1723 4.1537 '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                   10.6001(10)
_cell_length_b                   17.0958(17)
_cell_length_c                   17.6717(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3202.4(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9942
_cell_measurement_temperature    193
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.26
_shelx_estimated_absorpt_T_max   0.956
_shelx_estimated_absorpt_T_min   0.914
_exptl_absorpt_coefficient_mu    2.293
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark blue'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.762
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0558
_diffrn_reflns_av_unetI/netI     0.0545
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            29541
_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         27.514
_diffrn_reflns_theta_min         2.240
_diffrn_ambient_temperature      193
_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         0.790
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                6816
_reflns_number_total             7337
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.523
_refine_diff_density_min         -0.827
_refine_diff_density_rms         0.117
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.032(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         7337
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0298
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0276P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0654
_refine_ls_wR_factor_ref         0.0679
_refine_special_details          
'Refined as a 2-component inversion twin.,Twin,SQUEEZE'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.968(11)
 0.032(11)
2. 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
3. Uiso/Uaniso restraints and constraints
Uanis(O12) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4.a Secondary CH2 refined with riding coordinates:
 C00V(H00A,H00B), C00Z(H00C,H00D)
4.b Aromatic/amide H refined with riding coordinates:
 C00O(H00O), C00S(H00S), C00T(H00T), C013(H013)
4.c Idealised Me refined as rotating group:
 C011(H01A,H01B,H01C), C014(H01D,H01E,H01F), C015(H01G,H01H,H01I), C016(H01J,
 H01K,H01L), C018(H01M,H01N,H01O), C019(H01P,H01Q,H01R), C01A(H01S,H01T,H01U),
 C01B(H01V,H01W,H01X), C1(H1A,H1B,H1C)
4.d Idealised tetrahedral OH refined as rotating group:
 O12(H12)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.60484(2) 0.55548(2) 0.26206(2) 0.01624(7) Uani 1 1 d . . . . .
O8 O 0.8461(4) 0.5453(2) 0.2354(3) 0.0290(9) Uani 1 1 d . . . . .
O2 O 0.5806(4) 0.5254(2) 0.3938(2) 0.0232(9) Uani 1 1 d . . . . .
O1 O 0.2312(4) 0.6525(2) 0.4893(3) 0.0301(10) Uani 1 1 d . . . . .
N9 N 0.8749(5) 0.5743(2) 0.2981(3) 0.0239(12) Uani 1 1 d . . . . .
O4 O 0.3239(4) 0.92514(19) 0.2152(2) 0.0217(9) Uani 1 1 d . . . . .
O9 O 0.9826(4) 0.5768(2) 0.3223(3) 0.0369(12) Uani 1 1 d . . . . .
N6 N 0.3381(4) 0.9962(2) 0.3684(3) 0.0181(10) Uani 1 1 d . . . . .
O3 O 0.0528(4) 0.8317(3) 0.3966(2) 0.0287(10) Uani 1 1 d . . . . .
O13 O 0.4463(4) 0.4587(2) 0.2188(3) 0.0322(11) Uani 1 1 d . . . . .
N10 N 0.2987(4) 0.9034(2) 0.4540(3) 0.0166(9) Uani 1 1 d . . . . .
O11 O 0.3711(4) 0.5477(3) 0.2914(3) 0.0334(10) Uani 1 1 d . . . . .
O10 O 0.7839(4) 0.6020(3) 0.3370(3) 0.0298(10) Uani 1 1 d . . . . .
N7 N 0.2425(4) 0.8828(2) 0.2491(3) 0.0172(10) Uani 1 1 d . . . . .
N3 N 0.5341(5) 0.6776(3) 0.3378(3) 0.0211(11) Uani 1 1 d . . . . .
N4 N 0.3535(4) 0.4842(3) 0.2551(3) 0.0288(12) Uani 1 1 d . . . . .
O5 O 0.4826(4) 0.6335(2) 0.1702(3) 0.0320(11) Uani 1 1 d . . . . .
N2 N 0.4804(4) 0.5401(2) 0.4335(3) 0.0176(10) Uani 1 1 d . . . . .
N1 N 0.3157(5) 0.6000(3) 0.4788(3) 0.0192(10) Uani 1 1 d . . . . .
O6 O 0.2521(4) 0.4503(3) 0.2573(3) 0.0497(13) Uani 1 1 d . . . . .
N11 N 0.4596(4) 0.7540(2) 0.4302(3) 0.0183(10) Uani 1 1 d . . . . .
N8 N 0.1162(5) 0.8354(3) 0.3354(3) 0.0192(10) Uani 1 1 d . . . . .
C00N C 0.2849(5) 0.9268(3) 0.3801(3) 0.0157(11) Uani 1 1 d . . . . .
C00O C 0.3867(6) 1.0174(3) 0.4374(3) 0.0218(11) Uani 1 1 d . . . . .
H00O H 0.430746 1.064684 0.447160 0.026 Uiso 1 1 calc R U . . .
C00P C 0.4223(5) 0.6088(3) 0.4387(3) 0.0172(11) Uani 1 1 d . . . . .
O7 O 0.6756(4) 0.6688(2) 0.1886(2) 0.0312(10) Uani 1 1 d . . . . .
N5 N 0.5718(6) 0.6801(3) 0.1553(3) 0.0369(15) Uani 1 1 d . . . . .
C00S C 0.3630(5) 0.9612(3) 0.4894(3) 0.0218(13) Uani 1 1 d . . . . .
H00S H 0.387052 0.962205 0.541163 0.026 Uiso 1 1 calc R U . . .
C00T C 0.5671(5) 0.7544(3) 0.3237(4) 0.0243(13) Uani 1 1 d . . . . .
H00T H 0.614582 0.771881 0.281326 0.029 Uiso 1 1 calc R U . . .
C00U C 0.4695(5) 0.6795(3) 0.4023(3) 0.0176(11) Uani 1 1 d . . . . .
C00V C 0.2809(5) 0.8258(3) 0.4887(3) 0.0180(11) Uani 1 1 d . . . . .
H00A H 0.225520 0.793917 0.455698 0.022 Uiso 1 1 calc R U . . .
H00B H 0.237999 0.832071 0.538054 0.022 Uiso 1 1 calc R U . . .
C00W C 0.2922(6) 0.5152(3) 0.4991(4) 0.0228(13) Uani 1 1 d . . . . .
C00X C 0.2172(5) 0.8828(3) 0.3232(3) 0.0162(11) Uani 1 1 d . . . . .
C00Y C 0.4231(5) 0.4787(3) 0.4838(3) 0.0181(12) Uani 1 1 d . . . . .
C00Z C 0.4052(6) 0.7827(3) 0.5006(3) 0.0201(11) Uani 1 1 d . . . . .
H00C H 0.466105 0.818403 0.525262 0.024 Uiso 1 1 calc R U . . .
H00D H 0.390902 0.737897 0.535044 0.024 Uiso 1 1 calc R U . . .
C010 C 0.1513(6) 0.8334(3) 0.2045(4) 0.0244(13) Uani 1 1 d . . . . .
C011 C 0.4210(6) 0.4006(3) 0.4418(4) 0.0282(14) Uani 1 1 d . . . . .
H01A H 0.369905 0.405679 0.395872 0.042 Uiso 1 1 calc R U . . .
H01B H 0.384329 0.360362 0.474638 0.042 Uiso 1 1 calc R U . . .
H01C H 0.507251 0.385732 0.428140 0.042 Uiso 1 1 calc R U . . .
C012 C 0.0946(5) 0.7824(3) 0.2694(3) 0.0226(11) Uani 1 1 d . . . . .
C013 C 0.5217(6) 0.8009(3) 0.3792(3) 0.0230(13) Uani 1 1 d . . . . .
H013 H 0.531021 0.856043 0.382460 0.028 Uiso 1 1 calc R U . . .
C014 C 0.2480(7) 0.5097(4) 0.5803(4) 0.0368(17) Uani 1 1 d . . . . .
H01D H 0.309914 0.534878 0.613506 0.055 Uiso 1 1 calc R U . . .
H01E H 0.239125 0.454558 0.594525 0.055 Uiso 1 1 calc R U . . .
H01F H 0.166357 0.536044 0.585495 0.055 Uiso 1 1 calc R U . . .
C015 C -0.0444(5) 0.7638(3) 0.2626(4) 0.0327(14) Uani 1 1 d . . . . .
H01G H -0.072066 0.735020 0.307620 0.049 Uiso 1 1 calc R U . . .
H01H H -0.058846 0.731809 0.217462 0.049 Uiso 1 1 calc R U . . .
H01I H -0.092484 0.812620 0.258476 0.049 Uiso 1 1 calc R U . . .
C016 C 0.1893(6) 0.4874(4) 0.4453(4) 0.0334(16) Uani 1 1 d . . . . .
H01J H 0.113678 0.519641 0.452068 0.050 Uiso 1 1 calc R U . . .
H01K H 0.168890 0.432622 0.456235 0.050 Uiso 1 1 calc R U . . .
H01L H 0.218999 0.491958 0.392970 0.050 Uiso 1 1 calc R U . . .
O14 O 0.5568(6) 0.7348(3) 0.1114(4) 0.072(2) Uani 1 1 d . . . . .
C018 C 0.5090(6) 0.4730(4) 0.5521(4) 0.0296(14) Uani 1 1 d . . . . .
H01M H 0.594017 0.458147 0.535606 0.044 Uiso 1 1 calc R U . . .
H01N H 0.476281 0.433320 0.586954 0.044 Uiso 1 1 calc R U . . .
H01O H 0.512354 0.523721 0.577764 0.044 Uiso 1 1 calc R U . . .
C019 C 0.0567(6) 0.8898(4) 0.1691(4) 0.0370(17) Uani 1 1 d . . . . .
H01P H 0.017065 0.921149 0.208992 0.055 Uiso 1 1 calc R U . . .
H01Q H -0.008210 0.860005 0.142118 0.055 Uiso 1 1 calc R U . . .
H01R H 0.100487 0.924368 0.133578 0.055 Uiso 1 1 calc R U . . .
C01A C 0.1722(6) 0.7090(3) 0.2862(4) 0.0306(15) Uani 1 1 d . . . . .
H01S H 0.261818 0.722800 0.288689 0.046 Uiso 1 1 calc R U . . .
H01T H 0.158865 0.670479 0.245965 0.046 Uiso 1 1 calc R U . . .
H01U H 0.145505 0.686844 0.334769 0.046 Uiso 1 1 calc R U . . .
C01B C 0.2233(7) 0.7885(4) 0.1441(4) 0.0386(18) Uani 1 1 d . . . . .
H01V H 0.254005 0.825022 0.105592 0.058 Uiso 1 1 calc R U . . .
H01W H 0.167170 0.750018 0.120527 0.058 Uiso 1 1 calc R U . . .
H01X H 0.295021 0.761499 0.167392 0.058 Uiso 1 1 calc R U . . .
O12 O 0.3791(12) 0.6958(7) 0.0003(7) 0.157(4) Uani 1 1 d . U . . .
H12 H 0.451413 0.702244 0.018743 0.236 Uiso 1 1 calc R U . . .
C1 C 0.3526(12) 0.7565(7) -0.0501(6) 0.087(4) Uani 1 1 d . . . . .
H1A H 0.306225 0.735847 -0.093662 0.130 Uiso 1 1 calc R U . . .
H1B H 0.431751 0.780192 -0.067371 0.130 Uiso 1 1 calc R U . . .
H1C H 0.301276 0.796245 -0.024538 0.130 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
Tb1 O8 2.606(4) . ?
Tb1 O2 2.399(4) . ?
Tb1 O4 2.387(3) 3_645 ?
Tb1 N6 2.591(5) 3_645 ?
Tb1 O13 2.479(4) . ?
Tb1 O11 2.535(4) . ?
Tb1 O10 2.447(4) . ?
Tb1 N3 2.590(5) . ?
Tb1 O5 2.468(4) . ?
Tb1 O7 2.449(4) . ?
O8 N9 1.252(6) . ?
O2 N2 1.297(6) . ?
O1 N1 1.281(6) . ?
N9 O9 1.221(6) . ?
N9 O10 1.276(7) . ?
O4 N7 1.275(5) . ?
N6 C00N 1.329(6) . ?
N6 C00O 1.371(7) . ?
O3 N8 1.274(6) . ?
O13 N4 1.252(6) . ?
N10 C00N 1.375(7) . ?
N10 C00S 1.354(7) . ?
N10 C00V 1.473(6) . ?
O11 N4 1.274(6) . ?
N7 C00X 1.337(7) . ?
N7 C010 1.506(7) . ?
N3 C00T 1.382(7) . ?
N3 C00U 1.330(7) . ?
N4 O6 1.221(6) . ?
O5 N5 1.265(7) . ?
N2 C00P 1.330(7) . ?
N2 C00Y 1.503(7) . ?
N1 C00P 1.343(7) . ?
N1 C00W 1.513(7) . ?
N11 C00U 1.371(7) . ?
N11 C00Z 1.455(7) . ?
N11 C013 1.373(7) . ?
N8 C00X 1.361(7) . ?
N8 C012 1.495(7) . ?
C00N C00X 1.445(7) . ?
C00O H00O 0.9500 . ?
C00O C00S 1.353(8) . ?
C00P C00U 1.457(7) . ?
O7 N5 1.262(7) . ?
N5 O14 1.226(7) . ?
C00S H00S 0.9500 . ?
C00T H00T 0.9500 . ?
C00T C013 1.352(8) . ?
C00V H00A 0.9900 . ?
C00V H00B 0.9900 . ?
C00V C00Z 1.525(8) . ?
C00W C00Y 1.545(8) . ?
C00W C014 1.513(9) . ?
C00W C016 1.523(9) . ?
C00Y C011 1.527(7) . ?
C00Y C018 1.515(8) . ?
C00Z H00C 0.9900 . ?
C00Z H00D 0.9900 . ?
C010 C012 1.559(8) . ?
C010 C019 1.525(9) . ?
C010 C01B 1.520(9) . ?
C011 H01A 0.9800 . ?
C011 H01B 0.9800 . ?
C011 H01C 0.9800 . ?
C012 C015 1.512(7) . ?
C012 C01A 1.529(7) . ?
C013 H013 0.9500 . ?
C014 H01D 0.9800 . ?
C014 H01E 0.9800 . ?
C014 H01F 0.9800 . ?
C015 H01G 0.9800 . ?
C015 H01H 0.9800 . ?
C015 H01I 0.9800 . ?
C016 H01J 0.9800 . ?
C016 H01K 0.9800 . ?
C016 H01L 0.9800 . ?
C018 H01M 0.9800 . ?
C018 H01N 0.9800 . ?
C018 H01O 0.9800 . ?
C019 H01P 0.9800 . ?
C019 H01Q 0.9800 . ?
C019 H01R 0.9800 . ?
C01A H01S 0.9800 . ?
C01A H01T 0.9800 . ?
C01A H01U 0.9800 . ?
C01B H01V 0.9800 . ?
C01B H01W 0.9800 . ?
C01B H01X 0.9800 . ?
O12 H12 0.8400 . ?
O12 C1 1.396(12) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 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
O2 Tb1 O8 105.44(14) . . ?
O2 Tb1 N6 143.63(13) . 3_645 ?
O2 Tb1 O13 94.77(15) . . ?
O2 Tb1 O11 71.67(14) . . ?
O2 Tb1 O10 68.13(15) . . ?
O2 Tb1 N3 68.92(14) . . ?
O2 Tb1 O5 134.27(14) . . ?
O2 Tb1 O7 135.81(14) . . ?
O4 Tb1 O8 69.96(13) 3_645 . ?
O4 Tb1 O2 70.73(13) 3_645 . ?
O4 Tb1 N6 73.19(13) 3_645 3_645 ?
O4 Tb1 O13 69.12(14) 3_645 . ?
O4 Tb1 O11 103.05(15) 3_645 . ?
O4 Tb1 O10 88.08(15) 3_645 . ?
O4 Tb1 N3 139.17(14) 3_645 . ?
O4 Tb1 O5 141.39(14) 3_645 . ?
O4 Tb1 O7 136.93(14) 3_645 . ?
N6 Tb1 O8 65.39(14) 3_645 . ?
O13 Tb1 O8 124.40(13) . . ?
O13 Tb1 N6 67.86(14) . 3_645 ?
O13 Tb1 O11 50.58(14) . . ?
O13 Tb1 N3 120.04(14) . . ?
O11 Tb1 O8 173.00(16) . . ?
O11 Tb1 N6 112.93(14) . 3_645 ?
O11 Tb1 N3 69.75(15) . . ?
O10 Tb1 O8 50.10(14) . . ?
O10 Tb1 N6 115.32(14) . 3_645 ?
O10 Tb1 O13 155.43(15) . . ?
O10 Tb1 O11 131.66(14) . . ?
O10 Tb1 N3 71.52(15) . . ?
O10 Tb1 O5 125.98(15) . . ?
O10 Tb1 O7 78.02(15) . . ?
N3 Tb1 O8 115.56(14) . . ?
N3 Tb1 N6 147.44(15) . 3_645 ?
O5 Tb1 O8 115.63(15) . . ?
O5 Tb1 N6 75.45(14) . 3_645 ?
O5 Tb1 O13 78.58(15) . . ?
O5 Tb1 O11 69.49(16) . . ?
O5 Tb1 N3 75.67(15) . . ?
O7 Tb1 O8 69.92(14) . . ?
O7 Tb1 N6 76.47(14) . 3_645 ?
O7 Tb1 O13 124.89(15) . . ?
O7 Tb1 O11 116.70(16) . . ?
O7 Tb1 N3 74.06(16) . . ?
O7 Tb1 O5 52.05(15) . . ?
N9 O8 Tb1 93.1(3) . . ?
N2 O2 Tb1 124.8(3) . . ?
O8 N9 O10 116.0(5) . . ?
O9 N9 O8 123.6(5) . . ?
O9 N9 O10 120.4(5) . . ?
N7 O4 Tb1 131.6(3) . 3_655 ?
C00N N6 Tb1 125.9(4) . 3_655 ?
C00N N6 C00O 104.9(5) . . ?
C00O N6 Tb1 126.8(4) . 3_655 ?
N4 O13 Tb1 98.2(3) . . ?
C00N N10 C00V 130.0(4) . . ?
C00S N10 C00N 106.2(4) . . ?
C00S N10 C00V 122.1(5) . . ?
N4 O11 Tb1 94.9(3) . . ?
N9 O10 Tb1 100.0(3) . . ?
O4 N7 C00X 126.6(4) . . ?
O4 N7 C010 120.5(5) . . ?
C00X N7 C010 112.6(4) . . ?
C00T N3 Tb1 126.8(4) . . ?
C00U N3 Tb1 127.7(4) . . ?
C00U N3 C00T 105.2(5) . . ?
O13 N4 O11 116.0(4) . . ?
O6 N4 O13 122.9(5) . . ?
O6 N4 O11 121.1(5) . . ?
N5 O5 Tb1 94.8(4) . . ?
O2 N2 C00P 126.0(4) . . ?
O2 N2 C00Y 121.0(4) . . ?
C00P N2 C00Y 112.9(4) . . ?
O1 N1 C00P 125.9(5) . . ?
O1 N1 C00W 121.4(4) . . ?
C00P N1 C00W 111.8(4) . . ?
C00U N11 C00Z 130.6(5) . . ?
C00U N11 C013 105.6(5) . . ?
C013 N11 C00Z 123.6(4) . . ?
O3 N8 C00X 125.4(5) . . ?
O3 N8 C012 123.5(4) . . ?
C00X N8 C012 110.9(4) . . ?
N6 C00N N10 111.2(5) . . ?
N6 C00N C00X 124.5(5) . . ?
N10 C00N C00X 124.2(4) . . ?
N6 C00O H00O 124.9 . . ?
C00S C00O N6 110.3(5) . . ?
C00S C00O H00O 124.9 . . ?
N2 C00P N1 109.1(4) . . ?
N2 C00P C00U 122.9(5) . . ?
N1 C00P C00U 128.0(5) . . ?
N5 O7 Tb1 95.8(4) . . ?
O7 N5 O5 117.3(5) . . ?
O14 N5 O5 121.0(6) . . ?
O14 N5 O7 121.7(6) . . ?
N10 C00S H00S 126.3 . . ?
C00O C00S N10 107.4(5) . . ?
C00O C00S H00S 126.3 . . ?
N3 C00T H00T 125.1 . . ?
C013 C00T N3 109.7(5) . . ?
C013 C00T H00T 125.1 . . ?
N3 C00U N11 111.8(5) . . ?
N3 C00U C00P 122.4(5) . . ?
N11 C00U C00P 125.8(5) . . ?
N10 C00V H00A 109.1 . . ?
N10 C00V H00B 109.1 . . ?
N10 C00V C00Z 112.4(5) . . ?
H00A C00V H00B 107.9 . . ?
C00Z C00V H00A 109.1 . . ?
C00Z C00V H00B 109.1 . . ?
N1 C00W C00Y 101.4(4) . . ?
N1 C00W C016 105.6(5) . . ?
C014 C00W N1 109.6(5) . . ?
C014 C00W C00Y 114.7(5) . . ?
C014 C00W C016 110.5(5) . . ?
C016 C00W C00Y 114.1(5) . . ?
N7 C00X N8 108.2(5) . . ?
N7 C00X C00N 125.6(5) . . ?
N8 C00X C00N 126.2(5) . . ?
N2 C00Y C00W 100.6(4) . . ?
N2 C00Y C011 109.2(4) . . ?
N2 C00Y C018 105.9(4) . . ?
C011 C00Y C00W 115.1(5) . . ?
C018 C00Y C00W 115.3(5) . . ?
C018 C00Y C011 109.8(5) . . ?
N11 C00Z C00V 112.8(5) . . ?
N11 C00Z H00C 109.0 . . ?
N11 C00Z H00D 109.0 . . ?
C00V C00Z H00C 109.0 . . ?
C00V C00Z H00D 109.0 . . ?
H00C C00Z H00D 107.8 . . ?
N7 C010 C012 100.2(4) . . ?
N7 C010 C019 106.4(5) . . ?
N7 C010 C01B 109.1(5) . . ?
C019 C010 C012 113.6(5) . . ?
C01B C010 C012 115.3(5) . . ?
C01B C010 C019 111.2(6) . . ?
C00Y C011 H01A 109.5 . . ?
C00Y C011 H01B 109.5 . . ?
C00Y C011 H01C 109.5 . . ?
H01A C011 H01B 109.5 . . ?
H01A C011 H01C 109.5 . . ?
H01B C011 H01C 109.5 . . ?
N8 C012 C010 100.2(4) . . ?
N8 C012 C015 109.7(5) . . ?
N8 C012 C01A 105.2(5) . . ?
C015 C012 C010 115.8(5) . . ?
C015 C012 C01A 111.5(5) . . ?
C01A C012 C010 113.2(5) . . ?
N11 C013 H013 126.2 . . ?
C00T C013 N11 107.7(5) . . ?
C00T C013 H013 126.2 . . ?
C00W C014 H01D 109.5 . . ?
C00W C014 H01E 109.5 . . ?
C00W C014 H01F 109.5 . . ?
H01D C014 H01E 109.5 . . ?
H01D C014 H01F 109.5 . . ?
H01E C014 H01F 109.5 . . ?
C012 C015 H01G 109.5 . . ?
C012 C015 H01H 109.5 . . ?
C012 C015 H01I 109.5 . . ?
H01G C015 H01H 109.5 . . ?
H01G C015 H01I 109.5 . . ?
H01H C015 H01I 109.5 . . ?
C00W C016 H01J 109.5 . . ?
C00W C016 H01K 109.5 . . ?
C00W C016 H01L 109.5 . . ?
H01J C016 H01K 109.5 . . ?
H01J C016 H01L 109.5 . . ?
H01K C016 H01L 109.5 . . ?
C00Y C018 H01M 109.5 . . ?
C00Y C018 H01N 109.5 . . ?
C00Y C018 H01O 109.5 . . ?
H01M C018 H01N 109.5 . . ?
H01M C018 H01O 109.5 . . ?
H01N C018 H01O 109.5 . . ?
C010 C019 H01P 109.5 . . ?
C010 C019 H01Q 109.5 . . ?
C010 C019 H01R 109.5 . . ?
H01P C019 H01Q 109.5 . . ?
H01P C019 H01R 109.5 . . ?
H01Q C019 H01R 109.5 . . ?
C012 C01A H01S 109.5 . . ?
C012 C01A H01T 109.5 . . ?
C012 C01A H01U 109.5 . . ?
H01S C01A H01T 109.5 . . ?
H01S C01A H01U 109.5 . . ?
H01T C01A H01U 109.5 . . ?
C010 C01B H01V 109.5 . . ?
C010 C01B H01W 109.5 . . ?
C010 C01B H01X 109.5 . . ?
H01V C01B H01W 109.5 . . ?
H01V C01B H01X 109.5 . . ?
H01W C01B H01X 109.5 . . ?
C1 O12 H12 109.5 . . ?
O12 C1 H1A 109.5 . . ?
O12 C1 H1B 109.5 . . ?
O12 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 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
Tb1 O8 N9 O9 171.6(4) . . . . ?
Tb1 O8 N9 O10 -8.3(5) . . . . ?
Tb1 O2 N2 C00P -52.1(7) . . . . ?
Tb1 O2 N2 C00Y 132.2(4) . . . . ?
Tb1 O4 N7 C00X -34.0(7) 3_655 . . . ?
Tb1 O4 N7 C010 137.9(4) 3_655 . . . ?
Tb1 N6 C00N N10 163.2(3) 3_655 . . . ?
Tb1 N6 C00N C00X -19.0(7) 3_655 . . . ?
Tb1 N6 C00O C00S -163.1(4) 3_655 . . . ?
Tb1 O13 N4 O11 5.5(6) . . . . ?
Tb1 O13 N4 O6 -173.3(5) . . . . ?
Tb1 O11 N4 O13 -5.3(6) . . . . ?
Tb1 O11 N4 O6 173.5(5) . . . . ?
Tb1 N3 C00T C013 -174.3(4) . . . . ?
Tb1 N3 C00U N11 173.9(3) . . . . ?
Tb1 N3 C00U C00P -3.2(8) . . . . ?
Tb1 O5 N5 O7 0.8(6) . . . . ?
Tb1 O5 N5 O14 -177.9(6) . . . . ?
Tb1 O7 N5 O5 -0.9(6) . . . . ?
Tb1 O7 N5 O14 177.8(6) . . . . ?
O8 N9 O10 Tb1 9.0(5) . . . . ?
O2 N2 C00P N1 174.2(5) . . . . ?
O2 N2 C00P C00U -3.3(9) . . . . ?
O2 N2 C00Y C00W -164.8(5) . . . . ?
O2 N2 C00Y C011 -43.3(7) . . . . ?
O2 N2 C00Y C018 74.8(6) . . . . ?
O1 N1 C00P N2 -173.6(5) . . . . ?
O1 N1 C00P C00U 3.7(10) . . . . ?
O1 N1 C00W C00Y -174.6(5) . . . . ?
O1 N1 C00W C014 -52.9(8) . . . . ?
O1 N1 C00W C016 66.2(7) . . . . ?
O4 N7 C00X N8 173.9(4) . . . . ?
O4 N7 C00X C00N -5.2(8) . . . . ?
O4 N7 C010 C012 169.0(4) . . . . ?
O4 N7 C010 C019 -72.5(6) . . . . ?
O4 N7 C010 C01B 47.6(7) . . . . ?
O9 N9 O10 Tb1 -170.9(4) . . . . ?
N6 C00N C00X N7 32.4(8) . . . . ?
N6 C00N C00X N8 -146.6(5) . . . . ?
N6 C00O C00S N10 0.0(7) . . . . ?
O3 N8 C00X N7 -167.4(5) . . . . ?
O3 N8 C00X C00N 11.8(8) . . . . ?
O3 N8 C012 C010 157.2(5) . . . . ?
O3 N8 C012 C015 34.9(7) . . . . ?
O3 N8 C012 C01A -85.2(6) . . . . ?
N10 C00N C00X N7 -150.1(5) . . . . ?
N10 C00N C00X N8 30.9(8) . . . . ?
N10 C00V C00Z N11 -72.9(6) . . . . ?
N7 C010 C012 N8 25.1(5) . . . . ?
N7 C010 C012 C015 143.0(5) . . . . ?
N7 C010 C012 C01A -86.4(5) . . . . ?
N3 C00T C013 N11 0.5(7) . . . . ?
N2 C00P C00U N3 30.7(8) . . . . ?
N2 C00P C00U N11 -146.0(6) . . . . ?
N1 C00P C00U N3 -146.3(6) . . . . ?
N1 C00P C00U N11 37.1(9) . . . . ?
N1 C00W C00Y N2 -19.0(5) . . . . ?
N1 C00W C00Y C011 -136.3(5) . . . . ?
N1 C00W C00Y C018 94.4(6) . . . . ?
C00N N6 C00O C00S 0.1(7) . . . . ?
C00N N10 C00S C00O -0.1(6) . . . . ?
C00N N10 C00V C00Z 99.6(6) . . . . ?
C00O N6 C00N N10 -0.1(6) . . . . ?
C00O N6 C00N C00X 177.7(5) . . . . ?
C00P N2 C00Y C00W 19.0(6) . . . . ?
C00P N2 C00Y C011 140.5(5) . . . . ?
C00P N2 C00Y C018 -101.3(5) . . . . ?
C00P N1 C00W C00Y 15.7(6) . . . . ?
C00P N1 C00W C014 137.4(5) . . . . ?
C00P N1 C00W C016 -103.5(5) . . . . ?
C00S N10 C00N N6 0.2(6) . . . . ?
C00S N10 C00N C00X -177.7(5) . . . . ?
C00S N10 C00V C00Z -63.6(7) . . . . ?
C00T N3 C00U N11 -0.1(6) . . . . ?
C00T N3 C00U C00P -177.1(5) . . . . ?
C00U N3 C00T C013 -0.3(7) . . . . ?
C00U N11 C00Z C00V -107.8(6) . . . . ?
C00U N11 C013 C00T -0.5(7) . . . . ?
C00V N10 C00N N6 -165.1(5) . . . . ?
C00V N10 C00N C00X 17.1(8) . . . . ?
C00V N10 C00S C00O 166.6(5) . . . . ?
C00W N1 C00P N2 -4.4(7) . . . . ?
C00W N1 C00P C00U 172.9(6) . . . . ?
C00X N7 C010 C012 -18.0(6) . . . . ?
C00X N7 C010 C019 100.5(6) . . . . ?
C00X N7 C010 C01B -139.4(5) . . . . ?
C00X N8 C012 C010 -27.5(5) . . . . ?
C00X N8 C012 C015 -149.7(5) . . . . ?
C00X N8 C012 C01A 90.2(5) . . . . ?
C00Y N2 C00P N1 -9.9(6) . . . . ?
C00Y N2 C00P C00U 172.7(5) . . . . ?
C00Z N11 C00U N3 -175.5(5) . . . . ?
C00Z N11 C00U C00P 1.4(9) . . . . ?
C00Z N11 C013 C00T 175.7(5) . . . . ?
C010 N7 C00X N8 1.4(6) . . . . ?
C010 N7 C00X C00N -177.7(5) . . . . ?
C012 N8 C00X N7 17.4(6) . . . . ?
C012 N8 C00X C00N -163.4(5) . . . . ?
C013 N11 C00U N3 0.4(6) . . . . ?
C013 N11 C00U C00P 177.3(5) . . . . ?
C013 N11 C00Z C00V 77.0(7) . . . . ?
C014 C00W C00Y N2 -137.0(5) . . . . ?
C014 C00W C00Y C011 105.7(6) . . . . ?
C014 C00W C00Y C018 -23.6(7) . . . . ?
C016 C00W C00Y N2 94.1(5) . . . . ?
C016 C00W C00Y C011 -23.2(7) . . . . ?
C016 C00W C00Y C018 -152.6(5) . . . . ?
C019 C010 C012 N8 -87.9(6) . . . . ?
C019 C010 C012 C015 30.0(7) . . . . ?
C019 C010 C012 C01A 160.6(5) . . . . ?
C01B C010 C012 N8 142.1(5) . . . . ?
C01B C010 C012 C015 -100.1(6) . . . . ?
C01B C010 C012 C01A 30.5(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.968(11)
2 0.032(11)

####################################################################### 
# 
# 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_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2174077'
loop_
_audit_author_name
_audit_author_address
'xia chengcai'
;NAN JING UNIVERSITY
China
;
_audit_update_record             
;
2022-05-21 deposited with the CCDC.	2022-07-19 downloaded from the CCDC.
;
_audit_creation_date             2022-02-23
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.02.18 svn.raf6880d7 for OlexSys, GUI svn.r6471)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H32 Dy N11 O13'
_chemical_formula_sum            'C22 H32 Dy N11 O13'
_chemical_formula_weight         821.08
_chemical_absolute_configuration ?
_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      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                   10.5430(4)
_cell_length_b                   16.8740(7)
_cell_length_c                   17.4368(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3102.1(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9894
_cell_measurement_temperature    193
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.56
_shelx_estimated_absorpt_T_max   0.952
_shelx_estimated_absorpt_T_min   0.907
_exptl_absorpt_coefficient_mu    2.490
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark blue'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.758
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1644
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            28349
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.509
_diffrn_reflns_theta_min         2.560
_diffrn_ambient_temperature      193
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_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         0.785
_reflns_Friedel_fraction_full    0.991
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                6960
_reflns_number_total             7114
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.764
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details 
;
 Flack x determined using 3002 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.007(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     432
_refine_ls_number_reflns         7114
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0207
_refine_ls_R_factor_gt           0.0199
_refine_ls_restrained_S_all      1.135
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0064P)²+1.9216P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0484
_refine_ls_wR_factor_ref         0.0487
_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
2.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C12(H12A,H12B)
2.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C21(H21), C22(H22)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C13(H13A,
 H13B,H13C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.60445(2) 0.45084(2) 0.76689(2) 0.01669(5) Uani 1 1 d . . . . .
O4 O 0.4182(3) 0.98140(18) 0.59897(16) 0.0241(7) Uani 1 1 d . . . . .
O3 O 0.7787(3) 0.85794(19) 0.5102(2) 0.0313(7) Uani 1 1 d . . . . .
O1 O 0.9558(3) 0.6753(2) 0.61302(19) 0.0346(8) Uani 1 1 d . . . . .
O2 O 0.6742(3) 0.58211(18) 0.79299(17) 0.0251(7) Uani 1 1 d . . . . .
O5 O 0.8500(3) 0.4638(2) 0.74242(18) 0.0329(7) Uani 1 1 d . . . . .
O7 O 0.7830(3) 0.4009(2) 0.84142(18) 0.0290(7) Uani 1 1 d . . . . .
O6 O 0.9828(3) 0.4303(2) 0.8326(2) 0.0366(9) Uani 1 1 d . . . . .
O8 O 0.6784(3) 0.33895(19) 0.69055(19) 0.0313(7) Uani 1 1 d . . . . .
O9 O 0.5633(5) 0.2789(3) 0.6048(3) 0.0665(15) Uani 1 1 d . . . . .
O10 O 0.4832(3) 0.3734(2) 0.67432(19) 0.0321(8) Uani 1 1 d . . . . .
O13 O 0.4473(3) 0.5509(2) 0.72291(19) 0.0349(7) Uani 1 1 d . . . . .
O12 O 0.2544(3) 0.5633(2) 0.7646(2) 0.0491(10) Uani 1 1 d . . . . .
O11 O 0.3708(3) 0.4624(2) 0.79685(19) 0.0346(8) Uani 1 1 d . . . . .
N7 N 0.5198(3) 0.96712(19) 0.55980(19) 0.0192(7) Uani 1 1 d . . . . .
N8 N 0.6910(4) 0.9089(2) 0.5174(2) 0.0222(7) Uani 1 1 d . . . . .
N6 N 0.4680(3) 0.8293(2) 0.6586(2) 0.0203(7) Uani 1 1 d . . . . .
N5 N 0.5473(3) 0.7523(2) 0.56682(19) 0.0178(7) Uani 1 1 d . . . . .
N4 N 0.7102(3) 0.60259(19) 0.55116(18) 0.0169(7) Uani 1 1 d . . . . .
N3 N 0.6649(3) 0.5112(2) 0.63821(19) 0.0183(7) Uani 1 1 d . . . . .
N1 N 0.8881(4) 0.6722(2) 0.67387(19) 0.0227(7) Uani 1 1 d . . . . .
N2 N 0.7579(3) 0.62532(18) 0.7588(2) 0.0183(7) Uani 1 1 d . . . . .
N9 N 0.3541(3) 0.5265(2) 0.7617(2) 0.0293(8) Uani 1 1 d . . . . .
N10 N 0.8759(4) 0.4317(2) 0.8056(2) 0.0253(8) Uani 1 1 d . . . . .
N11 N 0.5740(4) 0.3283(2) 0.6553(2) 0.0346(10) Uani 1 1 d . . . . .
C1 C 0.5737(5) 1.1085(3) 0.5482(3) 0.0345(12) Uani 1 1 d . . . . .
H1A H 0.485947 1.124502 0.558319 0.052 Uiso 1 1 calc R U . . .
H1B H 0.614811 1.148144 0.515552 0.052 Uiso 1 1 calc R U . . .
H1C H 0.619845 1.104161 0.596808 0.052 Uiso 1 1 calc R U . . .
C2 C 0.5745(4) 1.0291(2) 0.5079(2) 0.0203(9) Uani 1 1 d . . . . .
C3 C 0.4881(5) 1.0311(3) 0.4374(3) 0.0341(11) Uani 1 1 d . . . . .
H3A H 0.483156 0.978025 0.414802 0.051 Uiso 1 1 calc R U . . .
H3B H 0.522840 1.068194 0.399519 0.051 Uiso 1 1 calc R U . . .
H3C H 0.403043 1.048500 0.452561 0.051 Uiso 1 1 calc R U . . .
C4 C 0.7507(6) 0.9954(3) 0.4095(3) 0.0391(12) Uani 1 1 d . . . . .
H4A H 0.830047 0.965723 0.403908 0.059 Uiso 1 1 calc R U . . .
H4B H 0.764043 1.050419 0.393291 0.059 Uiso 1 1 calc R U . . .
H4C H 0.684970 0.971141 0.377428 0.059 Uiso 1 1 calc R U . . .
C5 C 0.7091(4) 0.9939(3) 0.4925(3) 0.0238(9) Uani 1 1 d . . . . .
C6 C 0.8129(5) 1.0273(3) 0.5442(3) 0.0368(12) Uani 1 1 d . . . . .
H6A H 0.781978 1.029782 0.597104 0.055 Uiso 1 1 calc R U . . .
H6B H 0.835679 1.080663 0.526786 0.055 Uiso 1 1 calc R U . . .
H6C H 0.887689 0.992914 0.541740 0.055 Uiso 1 1 calc R U . . .
C7 C 0.5819(4) 0.8988(2) 0.5568(2) 0.0176(8) Uani 1 1 d . . . . .
C8 C 0.5363(4) 0.8275(2) 0.5942(2) 0.0177(8) Uani 1 1 d . . . . .
C9 C 0.4350(4) 0.7518(2) 0.6729(2) 0.0229(9) Uani 1 1 d . . . . .
H9 H 0.386148 0.734253 0.715394 0.027 Uiso 1 1 calc R U . . .
C10 C 0.4827(4) 0.7039(2) 0.6169(2) 0.0226(9) Uani 1 1 d . . . . .
H10 H 0.473209 0.648065 0.613143 0.027 Uiso 1 1 calc R U . . .
C11 C 0.6090(5) 0.7225(2) 0.4969(2) 0.0199(7) Uani 1 1 d . . . . .
H11A H 0.625661 0.767419 0.461860 0.024 Uiso 1 1 calc R U . . .
H11B H 0.550749 0.685399 0.470462 0.024 Uiso 1 1 calc R U . . .
C12 C 0.7332(4) 0.6801(2) 0.5140(2) 0.0181(8) Uani 1 1 d . . . . .
H12A H 0.780520 0.671878 0.465620 0.022 Uiso 1 1 calc R U . . .
H12B H 0.785817 0.713510 0.548131 0.022 Uiso 1 1 calc R U . . .
C13 C 0.8284(5) 0.8017(3) 0.7211(3) 0.0382(12) Uani 1 1 d . . . . .
H13A H 0.854992 0.822231 0.671069 0.057 Uiso 1 1 calc R U . . .
H13B H 0.842409 0.842324 0.760442 0.057 Uiso 1 1 calc R U . . .
H13C H 0.738186 0.787962 0.719397 0.057 Uiso 1 1 calc R U . . .
C14 C 0.9068(4) 0.7272(2) 0.7409(3) 0.0262(9) Uani 1 1 d . . . . .
C15 C 1.0459(4) 0.7463(3) 0.7499(3) 0.0381(13) Uani 1 1 d . . . . .
H15A H 1.093810 0.697079 0.757097 0.057 Uiso 1 1 calc R U . . .
H15B H 1.057699 0.780608 0.794684 0.057 Uiso 1 1 calc R U . . .
H15C H 1.076340 0.773556 0.703855 0.057 Uiso 1 1 calc R U . . .
C16 C 0.7716(6) 0.7230(3) 0.8649(3) 0.0409(13) Uani 1 1 d . . . . .
H16A H 0.703683 0.752736 0.839566 0.061 Uiso 1 1 calc R U . . .
H16B H 0.828368 0.759928 0.891445 0.061 Uiso 1 1 calc R U . . .
H16C H 0.734627 0.686167 0.902203 0.061 Uiso 1 1 calc R U . . .
C17 C 0.8460(4) 0.6768(3) 0.8055(3) 0.0250(10) Uani 1 1 d . . . . .
C18 C 0.9396(5) 0.6203(3) 0.8446(3) 0.0389(13) Uani 1 1 d . . . . .
H18A H 0.892608 0.580832 0.874439 0.058 Uiso 1 1 calc R U . . .
H18B H 0.995281 0.650534 0.878869 0.058 Uiso 1 1 calc R U . . .
H18C H 0.990870 0.593522 0.805572 0.058 Uiso 1 1 calc R U . . .
C19 C 0.7866(4) 0.6252(2) 0.6846(2) 0.0173(8) Uani 1 1 d . . . . .
C20 C 0.7213(4) 0.5804(2) 0.6259(2) 0.0164(8) Uani 1 1 d . . . . .
C21 C 0.6461(4) 0.5437(3) 0.5148(2) 0.0220(8) Uani 1 1 d . . . . .
H21 H 0.624937 0.541684 0.461846 0.026 Uiso 1 1 calc R U . . .
C22 C 0.6181(5) 0.4885(2) 0.5684(2) 0.0224(9) Uani 1 1 d . . . . .
H22 H 0.572567 0.440947 0.558963 0.027 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 O4 2.407(3) 3_646 ?
Dy1 O2 2.378(3) . ?
Dy1 O5 2.633(3) . ?
Dy1 O7 2.437(3) . ?
Dy1 O8 2.438(3) . ?
Dy1 O10 2.438(3) . ?
Dy1 O13 2.487(3) . ?
Dy1 O11 2.526(3) . ?
Dy1 N6 2.546(3) 3_646 ?
Dy1 N3 2.545(3) . ?
O4 N7 1.293(4) . ?
O3 N8 1.269(5) . ?
O1 N1 1.280(5) . ?
O2 N2 1.290(4) . ?
O5 N10 1.257(5) . ?
O7 N10 1.273(5) . ?
O6 N10 1.222(5) . ?
O8 N11 1.274(5) . ?
O9 N11 1.217(5) . ?
O10 N11 1.268(5) . ?
O13 N9 1.262(5) . ?
O12 N9 1.222(5) . ?
O11 N9 1.256(5) . ?
N7 C2 1.497(5) . ?
N7 C7 1.327(5) . ?
N8 C5 1.510(5) . ?
N8 C7 1.350(5) . ?
N6 C8 1.334(5) . ?
N6 C9 1.375(5) . ?
N5 C8 1.362(5) . ?
N5 C10 1.375(5) . ?
N5 C11 1.471(5) . ?
N4 C12 1.479(5) . ?
N4 C20 1.361(5) . ?
N4 C21 1.359(5) . ?
N3 C20 1.327(5) . ?
N3 C22 1.368(5) . ?
N1 C14 1.504(5) . ?
N1 C19 1.346(5) . ?
N2 C17 1.511(5) . ?
N2 C19 1.328(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.512(6) . ?
C2 C3 1.531(6) . ?
C2 C5 1.562(6) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C4 C5 1.514(6) . ?
C5 C6 1.525(7) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.450(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.364(6) . ?
C10 H10 0.9500 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.522(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C13 C14 1.544(6) . ?
C14 C15 1.509(6) . ?
C14 C17 1.550(6) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C16 C17 1.515(7) . ?
C17 C18 1.532(7) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.447(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.352(6) . ?
C22 H22 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
O4 Dy1 O5 103.72(10) 3_646 . ?
O4 Dy1 O7 68.45(11) 3_646 . ?
O4 Dy1 O8 136.73(11) 3_646 . ?
O4 Dy1 O10 134.91(11) 3_646 . ?
O4 Dy1 O13 95.05(11) 3_646 . ?
O4 Dy1 O11 71.68(11) 3_646 . ?
O4 Dy1 N6 69.32(11) 3_646 3_646 ?
O4 Dy1 N3 142.73(10) 3_646 . ?
O2 Dy1 O4 69.21(10) . 3_646 ?
O2 Dy1 O5 69.47(11) . . ?
O2 Dy1 O7 88.93(11) . . ?
O2 Dy1 O8 136.62(11) . . ?
O2 Dy1 O10 141.98(11) . . ?
O2 Dy1 O13 68.44(11) . . ?
O2 Dy1 O11 100.97(11) . . ?
O2 Dy1 N6 138.22(10) . 3_646 ?
O2 Dy1 N3 73.65(10) . . ?
O7 Dy1 O5 49.91(10) . . ?
O7 Dy1 O8 77.08(11) . . ?
O7 Dy1 O10 124.92(12) . . ?
O7 Dy1 O13 156.00(12) . . ?
O7 Dy1 O11 132.02(10) . . ?
O7 Dy1 N6 71.38(11) . 3_646 ?
O7 Dy1 N3 114.53(11) . . ?
O8 Dy1 O5 70.21(11) . . ?
O8 Dy1 O13 124.79(11) . . ?
O8 Dy1 O11 118.99(12) . . ?
O8 Dy1 N6 75.56(11) . 3_646 ?
O8 Dy1 N3 75.44(11) . . ?
O10 Dy1 O5 116.92(11) . . ?
O10 Dy1 O8 52.52(12) . . ?
O10 Dy1 O13 79.07(12) . . ?
O10 Dy1 O11 70.55(12) . . ?
O10 Dy1 N6 75.46(11) . 3_646 ?
O10 Dy1 N3 76.23(11) . . ?
O13 Dy1 O5 123.27(10) . . ?
O13 Dy1 O11 50.33(10) . . ?
O13 Dy1 N6 120.32(11) . 3_646 ?
O13 Dy1 N3 67.86(11) . . ?
O11 Dy1 O5 170.44(12) . . ?
O11 Dy1 N6 70.37(11) . 3_646 ?
O11 Dy1 N3 113.30(11) . . ?
N6 Dy1 O5 116.40(11) 3_646 . ?
N3 Dy1 O5 65.03(10) . . ?
N3 Dy1 N6 147.95(11) . 3_646 ?
N7 O4 Dy1 123.8(2) . 3_656 ?
N2 O2 Dy1 130.5(2) . . ?
N10 O5 Dy1 92.0(2) . . ?
N10 O7 Dy1 101.0(2) . . ?
N11 O8 Dy1 95.6(3) . . ?
N11 O10 Dy1 95.7(3) . . ?
N9 O13 Dy1 97.6(2) . . ?
N9 O11 Dy1 95.8(2) . . ?
O4 N7 C2 120.5(3) . . ?
O4 N7 C7 126.3(3) . . ?
C7 N7 C2 113.1(3) . . ?
O3 N8 C5 121.5(4) . . ?
O3 N8 C7 125.8(4) . . ?
C7 N8 C5 112.0(3) . . ?
C8 N6 Dy1 127.5(3) . 3_656 ?
C8 N6 C9 105.6(3) . . ?
C9 N6 Dy1 126.7(3) . 3_656 ?
C8 N5 C10 106.8(3) . . ?
C8 N5 C11 130.3(3) . . ?
C10 N5 C11 122.8(3) . . ?
C20 N4 C12 130.5(3) . . ?
C21 N4 C12 121.6(3) . . ?
C21 N4 C20 106.8(3) . . ?
C20 N3 Dy1 127.4(3) . . ?
C20 N3 C22 105.3(3) . . ?
C22 N3 Dy1 125.6(3) . . ?
O1 N1 C14 123.1(4) . . ?
O1 N1 C19 125.7(4) . . ?
C19 N1 C14 111.1(3) . . ?
O2 N2 C17 119.7(3) . . ?
O2 N2 C19 127.2(3) . . ?
C19 N2 C17 112.7(3) . . ?
O12 N9 O13 121.8(4) . . ?
O12 N9 O11 122.5(4) . . ?
O11 N9 O13 115.7(4) . . ?
O5 N10 O7 116.1(4) . . ?
O6 N10 O5 123.1(4) . . ?
O6 N10 O7 120.8(4) . . ?
O9 N11 O8 121.8(5) . . ?
O9 N11 O10 122.1(5) . . ?
O10 N11 O8 116.2(4) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N7 C2 C1 109.6(3) . . ?
N7 C2 C3 105.8(3) . . ?
N7 C2 C5 100.8(3) . . ?
C1 C2 C3 110.5(4) . . ?
C1 C2 C5 114.9(4) . . ?
C3 C2 C5 114.2(4) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
C5 C4 H4C 109.5 . . ?
N8 C5 C2 101.3(3) . . ?
N8 C5 C4 109.1(4) . . ?
N8 C5 C6 105.8(4) . . ?
C4 C5 C2 114.9(4) . . ?
C4 C5 C6 110.5(4) . . ?
C6 C5 C2 114.2(4) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N7 C7 N8 109.3(3) . . ?
N7 C7 C8 122.6(3) . . ?
N8 C7 C8 128.1(4) . . ?
N6 C8 N5 111.2(4) . . ?
N6 C8 C7 122.7(4) . . ?
N5 C8 C7 126.0(4) . . ?
N6 C9 H9 125.1 . . ?
C10 C9 N6 109.9(4) . . ?
C10 C9 H9 125.1 . . ?
N5 C10 H10 126.7 . . ?
C9 C10 N5 106.6(4) . . ?
C9 C10 H10 126.7 . . ?
N5 C11 H11A 109.2 . . ?
N5 C11 H11B 109.2 . . ?
N5 C11 C12 112.3(3) . . ?
H11A C11 H11B 107.9 . . ?
C12 C11 H11A 109.2 . . ?
C12 C11 H11B 109.2 . . ?
N4 C12 C11 111.1(3) . . ?
N4 C12 H12A 109.4 . . ?
N4 C12 H12B 109.4 . . ?
C11 C12 H12A 109.4 . . ?
C11 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
N1 C14 C13 105.0(4) . . ?
N1 C14 C15 109.9(4) . . ?
N1 C14 C17 100.0(3) . . ?
C13 C14 C17 112.8(4) . . ?
C15 C14 C13 111.6(4) . . ?
C15 C14 C17 116.3(4) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
N2 C17 C14 100.2(3) . . ?
N2 C17 C16 110.2(4) . . ?
N2 C17 C18 106.2(4) . . ?
C16 C17 C14 115.4(4) . . ?
C16 C17 C18 110.5(4) . . ?
C18 C17 C14 113.5(4) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N1 C19 C20 126.0(4) . . ?
N2 C19 N1 108.4(4) . . ?
N2 C19 C20 125.6(4) . . ?
N4 C20 C19 125.1(4) . . ?
N3 C20 N4 111.0(4) . . ?
N3 C20 C19 123.9(4) . . ?
N4 C21 H21 126.6 . . ?
C22 C21 N4 106.8(3) . . ?
C22 C21 H21 126.6 . . ?
N3 C22 H22 124.9 . . ?
C21 C22 N3 110.2(4) . . ?
C21 C22 H22 124.9 . . ?

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 O4 N7 C2 -133.4(3) 3_656 . . . ?
Dy1 O4 N7 C7 50.4(5) 3_656 . . . ?
Dy1 O2 N2 C17 -140.2(3) . . . . ?
Dy1 O2 N2 C19 32.6(6) . . . . ?
Dy1 O5 N10 O7 9.4(4) . . . . ?
Dy1 O5 N10 O6 -169.7(4) . . . . ?
Dy1 O7 N10 O5 -10.4(4) . . . . ?
Dy1 O7 N10 O6 168.8(3) . . . . ?
Dy1 O8 N11 O9 175.9(4) . . . . ?
Dy1 O8 N11 O10 -2.2(4) . . . . ?
Dy1 O10 N11 O8 2.2(4) . . . . ?
Dy1 O10 N11 O9 -175.9(4) . . . . ?
Dy1 O13 N9 O12 172.8(4) . . . . ?
Dy1 O13 N9 O11 -7.4(4) . . . . ?
Dy1 O11 N9 O13 7.2(4) . . . . ?
Dy1 O11 N9 O12 -172.9(4) . . . . ?
Dy1 N6 C8 N5 -174.4(3) 3_656 . . . ?
Dy1 N6 C8 C7 0.8(6) 3_656 . . . ?
Dy1 N6 C9 C10 174.5(3) 3_656 . . . ?
Dy1 N3 C20 N4 -164.5(3) . . . . ?
Dy1 N3 C20 C19 15.9(5) . . . . ?
Dy1 N3 C22 C21 165.6(3) . . . . ?
O4 N7 C2 C1 43.9(5) . . . . ?
O4 N7 C2 C3 -75.3(4) . . . . ?
O4 N7 C2 C5 165.4(4) . . . . ?
O4 N7 C7 N8 -172.9(4) . . . . ?
O4 N7 C7 C8 4.8(6) . . . . ?
O3 N8 C5 C2 176.3(4) . . . . ?
O3 N8 C5 C4 54.6(6) . . . . ?
O3 N8 C5 C6 -64.3(5) . . . . ?
O3 N8 C7 N7 172.6(4) . . . . ?
O3 N8 C7 C8 -4.8(7) . . . . ?
O1 N1 C14 C13 85.7(5) . . . . ?
O1 N1 C14 C15 -34.5(5) . . . . ?
O1 N1 C14 C17 -157.3(4) . . . . ?
O1 N1 C19 N2 166.7(4) . . . . ?
O1 N1 C19 C20 -12.0(7) . . . . ?
O2 N2 C17 C14 -169.6(3) . . . . ?
O2 N2 C17 C16 -47.5(5) . . . . ?
O2 N2 C17 C18 72.2(5) . . . . ?
O2 N2 C19 N1 -173.2(4) . . . . ?
O2 N2 C19 C20 5.5(7) . . . . ?
N7 C2 C5 N8 16.8(4) . . . . ?
N7 C2 C5 C4 134.3(4) . . . . ?
N7 C2 C5 C6 -96.4(4) . . . . ?
N7 C7 C8 N6 -30.8(6) . . . . ?
N7 C7 C8 N5 143.7(4) . . . . ?
N8 C7 C8 N6 146.4(4) . . . . ?
N8 C7 C8 N5 -39.1(7) . . . . ?
N6 C9 C10 N5 0.3(5) . . . . ?
N5 C11 C12 N4 71.8(4) . . . . ?
N4 C21 C22 N3 -0.7(5) . . . . ?
N1 C14 C17 N2 -24.1(4) . . . . ?
N1 C14 C17 C16 -142.5(4) . . . . ?
N1 C14 C17 C18 88.6(4) . . . . ?
N1 C19 C20 N4 -31.4(6) . . . . ?
N1 C19 C20 N3 148.1(4) . . . . ?
N2 C19 C20 N4 150.2(4) . . . . ?
N2 C19 C20 N3 -30.3(6) . . . . ?
C1 C2 C5 N8 134.6(4) . . . . ?
C1 C2 C5 C4 -107.9(5) . . . . ?
C1 C2 C5 C6 21.3(5) . . . . ?
C2 N7 C7 N8 10.7(5) . . . . ?
C2 N7 C7 C8 -171.7(4) . . . . ?
C3 C2 C5 N8 -96.2(4) . . . . ?
C3 C2 C5 C4 21.3(5) . . . . ?
C3 C2 C5 C6 150.6(4) . . . . ?
C5 N8 C7 N7 2.1(5) . . . . ?
C5 N8 C7 C8 -175.4(4) . . . . ?
C7 N7 C2 C1 -139.5(4) . . . . ?
C7 N7 C2 C3 101.4(4) . . . . ?
C7 N7 C2 C5 -17.9(4) . . . . ?
C7 N8 C5 C2 -12.7(5) . . . . ?
C7 N8 C5 C4 -134.4(4) . . . . ?
C7 N8 C5 C6 106.7(4) . . . . ?
C8 N6 C9 C10 -0.4(5) . . . . ?
C8 N5 C10 C9 0.0(5) . . . . ?
C8 N5 C11 C12 106.2(5) . . . . ?
C9 N6 C8 N5 0.4(5) . . . . ?
C9 N6 C8 C7 175.6(4) . . . . ?
C10 N5 C8 N6 -0.2(5) . . . . ?
C10 N5 C8 C7 -175.2(4) . . . . ?
C10 N5 C11 C12 -76.4(5) . . . . ?
C11 N5 C8 N6 177.4(4) . . . . ?
C11 N5 C8 C7 2.4(7) . . . . ?
C11 N5 C10 C9 -177.9(4) . . . . ?
C12 N4 C20 N3 165.8(4) . . . . ?
C12 N4 C20 C19 -14.7(7) . . . . ?
C12 N4 C21 C22 -167.4(4) . . . . ?
C13 C14 C17 N2 86.9(4) . . . . ?
C13 C14 C17 C16 -31.5(5) . . . . ?
C13 C14 C17 C18 -160.4(4) . . . . ?
C14 N1 C19 N2 -18.2(5) . . . . ?
C14 N1 C19 C20 163.2(4) . . . . ?
C15 C14 C17 N2 -142.3(4) . . . . ?
C15 C14 C17 C16 99.3(5) . . . . ?
C15 C14 C17 C18 -29.6(6) . . . . ?
C17 N2 C19 N1 0.0(5) . . . . ?
C17 N2 C19 C20 178.6(4) . . . . ?
C19 N1 C14 C13 -89.6(4) . . . . ?
C19 N1 C14 C15 150.2(4) . . . . ?
C19 N1 C14 C17 27.4(4) . . . . ?
C19 N2 C17 C14 16.7(4) . . . . ?
C19 N2 C17 C16 138.8(4) . . . . ?
C19 N2 C17 C18 -101.6(4) . . . . ?
C20 N4 C12 C11 -102.8(5) . . . . ?
C20 N4 C21 C22 1.2(5) . . . . ?
C20 N3 C22 C21 -0.1(5) . . . . ?
C21 N4 C12 C11 62.7(5) . . . . ?
C21 N4 C20 N3 -1.3(4) . . . . ?
C21 N4 C20 C19 178.2(4) . . . . ?
C22 N3 C20 N4 0.9(4) . . . . ?
C22 N3 C20 C19 -178.6(4) . . . . ?

_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_1_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2174076'
loop_
_audit_author_name
_audit_author_address
'xia chengcai'
;NAN JING UNIVERSITY
China
;
_audit_update_record             
;
2022-05-21 deposited with the CCDC.	2022-07-19 downloaded from the CCDC.
;
_audit_creation_date             2022-02-22
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.02.18 svn.raf6880d7 for OlexSys, GUI svn.r6471)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H32 Gd N11 O13, C H4 O'
_chemical_formula_sum            'C23 H36 Gd N11 O14'
_chemical_formula_weight         847.88
_chemical_absolute_configuration ?
_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      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                   10.6136(4)
_cell_length_b                   17.0969(6)
_cell_length_c                   17.6798(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3208.2(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9996
_cell_measurement_temperature    193
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.54
_shelx_estimated_absorpt_T_max   0.958
_shelx_estimated_absorpt_T_min   0.919
_exptl_absorpt_coefficient_mu    2.152
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark blue'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.755
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1708
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            30441
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_min         2.536
_diffrn_ambient_temperature      193
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_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         0.787
_reflns_Friedel_fraction_full    0.989
_reflns_Friedel_fraction_max     0.990
_reflns_number_gt                7117
_reflns_number_total             7303
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.623
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details 
;
 Flack x determined using 3095 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.005(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         7303
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0182
_refine_ls_R_factor_gt           0.0173
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0249P)²+0.1664P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0460
_refine_ls_wR_factor_ref         0.0465
_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. Uiso/Uaniso restraints and constraints
Uanis(O14) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O9) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
3.a Secondary CH2 refined with riding coordinates:
 C11(H11a,H11b), C12(H12a,H12b)
3.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C13(H13), C14(H14)
3.c Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c), C3(H3a,H3b,H3c), C4(H4a,H4b,H4c), C5(H5a,H5b,H5c), C17(H17a,
 H17b,H17c), C19(H19a,H19b,H19c), C20(H20a,H20b,H20c), C22(H22a,H22b,H22c),
 C23(H23a,H23b,H23c)
3.d Idealised tetrahedral OH refined as rotating group:
 O14(H14a)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.60493(2) 0.55589(2) 0.23840(2) 0.01820(5) Uani 1 1 d . . . . .
O5 O 0.8457(3) 0.54541(15) 0.26461(15) 0.0333(6) Uani 1 1 d . . . . .
O6 O 0.9833(3) 0.57591(16) 0.17819(19) 0.0419(7) Uani 1 1 d . . . . .
O7 O 0.7858(3) 0.60217(16) 0.16274(15) 0.0328(6) Uani 1 1 d . . . . .
O8 O 0.6762(3) 0.66987(15) 0.31214(15) 0.0355(6) Uani 1 1 d . . . . .
O10 O 0.4826(3) 0.63386(15) 0.33116(16) 0.0351(6) Uani 1 1 d . . . . .
O9 O 0.5571(4) 0.7349(2) 0.3899(2) 0.0783(14) Uani 1 1 d . U . . .
O13 O 0.4443(3) 0.45887(15) 0.28164(16) 0.0368(6) Uani 1 1 d . . . . .
O12 O 0.2511(3) 0.4503(2) 0.24246(17) 0.0554(9) Uani 1 1 d . . . . .
O11 O 0.3711(3) 0.54759(18) 0.20921(16) 0.0384(6) Uani 1 1 d . . . . .
O2 O 0.6745(2) 0.42450(12) 0.21550(13) 0.0261(5) Uani 1 1 d . . . . .
O1 O 0.9473(3) 0.33173(16) 0.39670(15) 0.0334(6) Uani 1 1 d . . . . .
O3 O 0.7695(3) 0.15244(14) 0.48890(17) 0.0356(6) Uani 1 1 d . . . . .
O4 O 0.4191(2) 0.02594(13) 0.39437(13) 0.0264(5) Uani 1 1 d . . . . .
N8 N 0.6849(3) 0.10031(15) 0.47866(16) 0.0239(6) Uani 1 1 d . . . . .
N7 N 0.5190(3) 0.04038(14) 0.43360(15) 0.0211(6) Uani 1 1 d . . . . .
N6 N 0.4660(3) 0.17833(16) 0.33815(16) 0.0231(6) Uani 1 1 d . . . . .
N5 N 0.5405(3) 0.25443(15) 0.43039(16) 0.0208(6) Uani 1 1 d . . . . .
N4 N 0.7013(3) 0.40302(14) 0.45421(14) 0.0186(5) Uani 1 1 d . . . . .
N3 N 0.6623(3) 0.49588(14) 0.36914(15) 0.0199(5) Uani 1 1 d . . . . .
N1 N 0.8842(3) 0.33543(15) 0.33602(15) 0.0231(6) Uani 1 1 d . . . . .
N2 N 0.7569(3) 0.38228(14) 0.24964(14) 0.0208(5) Uani 1 1 d . . . . .
N9 N 0.8750(3) 0.57460(15) 0.20183(17) 0.0264(7) Uani 1 1 d . . . . .
N10 N 0.5713(4) 0.68066(18) 0.34527(19) 0.0421(9) Uani 1 1 d . . . . .
N11 N 0.3525(3) 0.48420(19) 0.24472(18) 0.0327(7) Uani 1 1 d . . . . .
C1 C 0.4910(4) -0.0260(2) 0.5527(2) 0.0334(8) Uani 1 1 d . . . . .
H1A H 0.493562 0.023625 0.580370 0.050 Uiso 1 1 calc R U . . .
H1B H 0.519955 -0.068369 0.585696 0.050 Uiso 1 1 calc R U . . .
H1C H 0.404435 -0.036578 0.536310 0.050 Uiso 1 1 calc R U . . .
C2 C 0.5767(3) -0.02080(18) 0.48358(19) 0.0233(7) Uani 1 1 d . . . . .
C3 C 0.5793(4) -0.09840(19) 0.4416(2) 0.0352(9) Uani 1 1 d . . . . .
H3A H 0.492985 -0.114408 0.429408 0.053 Uiso 1 1 calc R U . . .
H3B H 0.618954 -0.138273 0.473478 0.053 Uiso 1 1 calc R U . . .
H3C H 0.627694 -0.092523 0.394684 0.053 Uiso 1 1 calc R U . . .
C4 C 0.8116(4) -0.0115(2) 0.4453(3) 0.0398(9) Uani 1 1 d . . . . .
H4A H 0.782495 -0.006446 0.392894 0.060 Uiso 1 1 calc R U . . .
H4B H 0.831829 -0.066401 0.455782 0.060 Uiso 1 1 calc R U . . .
H4C H 0.886974 0.020658 0.452665 0.060 Uiso 1 1 calc R U . . .
C5 C 0.7521(5) 0.0101(2) 0.5799(2) 0.0424(10) Uani 1 1 d . . . . .
H5A H 0.834188 0.035816 0.584904 0.064 Uiso 1 1 calc R U . . .
H5B H 0.759892 -0.045068 0.594188 0.064 Uiso 1 1 calc R U . . .
H5C H 0.690942 0.035830 0.613163 0.064 Uiso 1 1 calc R U . . .
C6 C 0.7078(4) 0.01585(19) 0.4990(2) 0.0260(7) Uani 1 1 d . . . . .
C7 C 0.5779(3) 0.10948(17) 0.43879(17) 0.0202(6) Uani 1 1 d . . . . .
C8 C 0.5303(3) 0.17994(17) 0.40249(18) 0.0200(6) Uani 1 1 d . . . . .
C9 C 0.4781(4) 0.30115(18) 0.3798(2) 0.0263(7) Uani 1 1 d . . . . .
H9 H 0.468025 0.356246 0.383330 0.032 Uiso 1 1 calc R U . . .
C10 C 0.4334(4) 0.2548(2) 0.3241(2) 0.0275(8) Uani 1 1 d . . . . .
H10 H 0.386602 0.272384 0.281537 0.033 Uiso 1 1 calc R U . . .
C11 C 0.5960(4) 0.28289(17) 0.50125(17) 0.0229(6) Uani 1 1 d . . . . .
H11A H 0.609918 0.237957 0.535573 0.028 Uiso 1 1 calc R U . . .
H11B H 0.535725 0.318819 0.526130 0.028 Uiso 1 1 calc R U . . .
C12 C 0.7197(3) 0.32514(17) 0.48944(17) 0.0199(6) Uani 1 1 d . . . . .
H12A H 0.762409 0.331668 0.538814 0.024 Uiso 1 1 calc R U . . .
H12B H 0.774862 0.293056 0.456650 0.024 Uiso 1 1 calc R U . . .
C13 C 0.6378(3) 0.46098(17) 0.49010(19) 0.0235(7) Uani 1 1 d . . . . .
H13 H 0.614588 0.462034 0.541987 0.028 Uiso 1 1 calc R U . . .
C14 C 0.6137(4) 0.51730(18) 0.43779(18) 0.0241(6) Uani 1 1 d . . . . .
H14 H 0.569551 0.564591 0.447461 0.029 Uiso 1 1 calc R U . . .
C15 C 0.7150(3) 0.42629(16) 0.38081(17) 0.0182(6) Uani 1 1 d . . . . .
C16 C 0.7824(3) 0.38249(17) 0.32377(17) 0.0198(6) Uani 1 1 d . . . . .
C17 C 0.8276(4) 0.2088(2) 0.2863(2) 0.0379(9) Uani 1 1 d . . . . .
H17A H 0.738079 0.222603 0.288134 0.057 Uiso 1 1 calc R U . . .
H17B H 0.853343 0.186694 0.335033 0.057 Uiso 1 1 calc R U . . .
H17C H 0.841607 0.170137 0.246222 0.057 Uiso 1 1 calc R U . . .
C18 C 0.9058(3) 0.28234(18) 0.26973(19) 0.0271(7) Uani 1 1 d . . . . .
C19 C 1.0438(4) 0.2640(2) 0.2621(3) 0.0374(8) Uani 1 1 d . . . . .
H19A H 1.091369 0.312859 0.256853 0.056 Uiso 1 1 calc R U . . .
H19B H 1.057231 0.231433 0.217188 0.056 Uiso 1 1 calc R U . . .
H19C H 1.072648 0.235893 0.307128 0.056 Uiso 1 1 calc R U . . .
C20 C 0.7768(5) 0.2881(3) 0.1446(3) 0.0447(11) Uani 1 1 d . . . . .
H20A H 0.706491 0.259806 0.167900 0.067 Uiso 1 1 calc R U . . .
H20B H 0.833712 0.250812 0.120100 0.067 Uiso 1 1 calc R U . . .
H20C H 0.744112 0.324837 0.106839 0.067 Uiso 1 1 calc R U . . .
C21 C 0.8479(4) 0.33288(19) 0.2050(2) 0.0261(7) Uani 1 1 d . . . . .
C22 C 0.9431(4) 0.3894(2) 0.1695(2) 0.0408(10) Uani 1 1 d . . . . .
H22A H 0.899618 0.424029 0.133907 0.061 Uiso 1 1 calc R U . . .
H22B H 1.007859 0.359473 0.142504 0.061 Uiso 1 1 calc R U . . .
H22C H 0.982823 0.420672 0.209325 0.061 Uiso 1 1 calc R U . . .
O14 O 0.3825(11) 0.6954(4) 0.5003(5) 0.179(3) Uani 1 1 d . U . . .
H14A H 0.424149 0.713043 0.463679 0.269 Uiso 1 1 calc R U . . .
C23 C 0.3521(8) 0.7561(5) 0.5490(4) 0.093(2) Uani 1 1 d . . . . .
H23A H 0.300015 0.794472 0.522344 0.140 Uiso 1 1 calc R U . . .
H23B H 0.429588 0.781267 0.566839 0.140 Uiso 1 1 calc R U . . .
H23C H 0.305339 0.735299 0.592407 0.140 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
Gd1 O5 2.603(3) . ?
Gd1 O7 2.470(3) . ?
Gd1 O8 2.463(3) . ?
Gd1 O10 2.480(3) . ?
Gd1 O13 2.498(3) . ?
Gd1 O11 2.539(3) . ?
Gd1 O2 2.399(2) . ?
Gd1 O4 2.416(2) 3_655 ?
Gd1 N6 2.604(3) 3_655 ?
Gd1 N3 2.601(3) . ?
O5 N9 1.256(4) . ?
O6 N9 1.223(4) . ?
O7 N9 1.264(4) . ?
O8 N10 1.272(5) . ?
O10 N10 1.260(5) . ?
O9 N10 1.227(4) . ?
O13 N11 1.251(4) . ?
O12 N11 1.223(4) . ?
O11 N11 1.268(4) . ?
O2 N2 1.285(3) . ?
O1 N1 1.266(4) . ?
O3 N8 1.278(4) . ?
O4 N7 1.291(3) . ?
N8 C6 1.508(4) . ?
N8 C7 1.346(4) . ?
N7 C2 1.500(4) . ?
N7 C7 1.340(4) . ?
N6 C8 1.327(4) . ?
N6 C10 1.375(4) . ?
N5 C8 1.370(4) . ?
N5 C9 1.370(4) . ?
N5 C11 1.467(4) . ?
N4 C12 1.483(4) . ?
N4 C13 1.356(4) . ?
N4 C15 1.365(4) . ?
N3 C14 1.369(4) . ?
N3 C15 1.331(4) . ?
N1 C16 1.364(4) . ?
N1 C18 1.500(4) . ?
N2 C16 1.338(4) . ?
N2 C21 1.506(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.525(5) . ?
C2 C3 1.521(4) . ?
C2 C6 1.551(5) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C4 C6 1.528(6) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C5 C6 1.508(5) . ?
C7 C8 1.455(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.351(5) . ?
C10 H10 0.9500 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.513(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13 0.9500 . ?
C13 C14 1.359(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.446(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17 C18 1.534(5) . ?
C18 C19 1.504(5) . ?
C18 C21 1.560(5) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C20 C21 1.515(5) . ?
C21 C22 1.532(5) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
O14 H14A 0.8400 . ?
O14 C23 1.386(9) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 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
O5 Gd1 N6 115.57(9) . 3_655 ?
O7 Gd1 O5 49.88(8) . . ?
O7 Gd1 O10 126.35(9) . . ?
O7 Gd1 O13 155.32(9) . . ?
O7 Gd1 O11 131.88(9) . . ?
O7 Gd1 N6 71.67(9) . 3_655 ?
O7 Gd1 N3 115.20(9) . . ?
O8 Gd1 O5 70.06(9) . . ?
O8 Gd1 O7 78.15(9) . . ?
O8 Gd1 O10 52.09(10) . . ?
O8 Gd1 O13 124.94(10) . . ?
O8 Gd1 O11 116.86(10) . . ?
O8 Gd1 N6 74.21(9) . 3_655 ?
O8 Gd1 N3 76.70(8) . . ?
O10 Gd1 O5 115.66(9) . . ?
O10 Gd1 O13 78.31(10) . . ?
O10 Gd1 O11 69.68(10) . . ?
O10 Gd1 N6 76.13(9) . 3_655 ?
O10 Gd1 N3 75.34(8) . . ?
O13 Gd1 O5 124.71(8) . . ?
O13 Gd1 O11 50.07(9) . . ?
O13 Gd1 N6 119.71(9) . 3_655 ?
O13 Gd1 N3 68.03(9) . . ?
O11 Gd1 O5 172.70(10) . . ?
O11 Gd1 N6 69.93(9) . 3_655 ?
O11 Gd1 N3 112.78(9) . . ?
O2 Gd1 O5 70.33(9) . . ?
O2 Gd1 O7 88.24(9) . . ?
O2 Gd1 O8 137.35(9) . . ?
O2 Gd1 O10 140.89(9) . . ?
O2 Gd1 O13 68.89(9) . . ?
O2 Gd1 O11 102.37(9) . . ?
O2 Gd1 O4 70.73(8) . 3_655 ?
O2 Gd1 N6 138.94(8) . 3_655 ?
O2 Gd1 N3 73.05(8) . . ?
O4 Gd1 O5 105.18(8) 3_655 . ?
O4 Gd1 O7 67.89(9) 3_655 . ?
O4 Gd1 O8 135.58(9) 3_655 . ?
O4 Gd1 O10 134.52(9) 3_655 . ?
O4 Gd1 O13 94.85(9) 3_655 . ?
O4 Gd1 O11 71.80(9) 3_655 . ?
O4 Gd1 N6 68.59(8) 3_655 3_655 ?
O4 Gd1 N3 143.55(8) 3_655 . ?
N3 Gd1 O5 65.47(9) . . ?
N3 Gd1 N6 147.85(8) . 3_655 ?
N9 O5 Gd1 93.3(2) . . ?
N9 O7 Gd1 99.60(19) . . ?
N10 O8 Gd1 95.1(2) . . ?
N10 O10 Gd1 94.7(2) . . ?
N11 O13 Gd1 98.18(19) . . ?
N11 O11 Gd1 95.7(2) . . ?
N2 O2 Gd1 131.03(18) . . ?
N7 O4 Gd1 124.61(19) . 3_645 ?
O3 N8 C6 121.4(3) . . ?
O3 N8 C7 125.9(3) . . ?
C7 N8 C6 111.9(3) . . ?
O4 N7 C2 121.2(2) . . ?
O4 N7 C7 126.1(3) . . ?
C7 N7 C2 112.6(3) . . ?
C8 N6 Gd1 127.7(2) . 3_645 ?
C8 N6 C10 105.4(3) . . ?
C10 N6 Gd1 126.7(2) . 3_645 ?
C8 N5 C11 130.4(3) . . ?
C9 N5 C8 105.6(3) . . ?
C9 N5 C11 123.9(3) . . ?
C13 N4 C12 121.7(3) . . ?
C13 N4 C15 106.5(2) . . ?
C15 N4 C12 130.3(3) . . ?
C14 N3 Gd1 126.5(2) . . ?
C15 N3 Gd1 126.1(2) . . ?
C15 N3 C14 105.1(3) . . ?
O1 N1 C16 125.6(3) . . ?
O1 N1 C18 123.5(3) . . ?
C16 N1 C18 110.7(3) . . ?
O2 N2 C16 126.6(3) . . ?
O2 N2 C21 120.4(3) . . ?
C16 N2 C21 112.6(3) . . ?
O5 N9 O7 116.5(3) . . ?
O6 N9 O5 122.8(3) . . ?
O6 N9 O7 120.7(3) . . ?
O10 N10 O8 118.1(3) . . ?
O9 N10 O8 120.9(4) . . ?
O9 N10 O10 121.1(4) . . ?
O13 N11 O11 115.7(3) . . ?
O12 N11 O13 122.6(3) . . ?
O12 N11 O11 121.7(3) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N7 C2 C1 105.6(3) . . ?
N7 C2 C3 109.2(3) . . ?
N7 C2 C6 100.8(2) . . ?
C1 C2 C6 114.7(3) . . ?
C3 C2 C1 110.6(3) . . ?
C3 C2 C6 115.0(3) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C4 H4A 109.5 . . ?
C6 C4 H4B 109.5 . . ?
C6 C4 H4C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C6 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
C6 C5 H5C 109.5 . . ?
N8 C6 C2 101.5(3) . . ?
N8 C6 C4 105.1(3) . . ?
N8 C6 C5 109.8(3) . . ?
C4 C6 C2 114.4(3) . . ?
C5 C6 C2 114.9(3) . . ?
C5 C6 C4 110.2(3) . . ?
N8 C7 C8 128.3(3) . . ?
N7 C7 N8 109.1(3) . . ?
N7 C7 C8 122.5(3) . . ?
N6 C8 N5 111.6(3) . . ?
N6 C8 C7 122.6(3) . . ?
N5 C8 C7 125.7(3) . . ?
N5 C9 H9 126.1 . . ?
C10 C9 N5 107.7(3) . . ?
C10 C9 H9 126.1 . . ?
N6 C10 H10 125.1 . . ?
C9 C10 N6 109.7(3) . . ?
C9 C10 H10 125.1 . . ?
N5 C11 H11A 109.0 . . ?
N5 C11 H11B 109.0 . . ?
N5 C11 C12 112.9(3) . . ?
H11A C11 H11B 107.8 . . ?
C12 C11 H11A 109.0 . . ?
C12 C11 H11B 109.0 . . ?
N4 C12 C11 111.9(3) . . ?
N4 C12 H12A 109.2 . . ?
N4 C12 H12B 109.2 . . ?
C11 C12 H12A 109.2 . . ?
C11 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
N4 C13 H13 126.5 . . ?
N4 C13 C14 107.0(3) . . ?
C14 C13 H13 126.5 . . ?
N3 C14 H14 125.0 . . ?
C13 C14 N3 110.1(3) . . ?
C13 C14 H14 125.0 . . ?
N4 C15 C16 124.4(3) . . ?
N3 C15 N4 111.3(3) . . ?
N3 C15 C16 124.3(3) . . ?
N1 C16 C15 125.9(3) . . ?
N2 C16 N1 108.3(3) . . ?
N2 C16 C15 125.7(3) . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
N1 C18 C17 105.3(3) . . ?
N1 C18 C19 110.2(3) . . ?
N1 C18 C21 100.3(2) . . ?
C17 C18 C21 112.4(3) . . ?
C19 C18 C17 111.9(3) . . ?
C19 C18 C21 115.6(3) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
C21 C20 H20C 109.5 . . ?
N2 C21 C18 100.3(3) . . ?
N2 C21 C20 109.4(3) . . ?
N2 C21 C22 106.5(3) . . ?
C20 C21 C18 115.7(3) . . ?
C20 C21 C22 111.0(3) . . ?
C22 C21 C18 113.0(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C23 O14 H14A 109.5 . . ?
O14 C23 H23A 109.5 . . ?
O14 C23 H23B 109.5 . . ?
O14 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 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
Gd1 O5 N9 O6 -171.0(3) . . . . ?
Gd1 O5 N9 O7 8.0(3) . . . . ?
Gd1 O7 N9 O5 -8.6(3) . . . . ?
Gd1 O7 N9 O6 170.5(3) . . . . ?
Gd1 O8 N10 O10 1.5(3) . . . . ?
Gd1 O8 N10 O9 -178.8(4) . . . . ?
Gd1 O10 N10 O8 -1.5(3) . . . . ?
Gd1 O10 N10 O9 178.8(4) . . . . ?
Gd1 O13 N11 O12 173.5(3) . . . . ?
Gd1 O13 N11 O11 -6.3(3) . . . . ?
Gd1 O11 N11 O13 6.1(3) . . . . ?
Gd1 O11 N11 O12 -173.6(3) . . . . ?
Gd1 O2 N2 C16 34.9(5) . . . . ?
Gd1 O2 N2 C21 -137.4(3) . . . . ?
Gd1 O4 N7 C2 -131.8(2) 3_645 . . . ?
Gd1 O4 N7 C7 52.4(4) 3_645 . . . ?
Gd1 N6 C8 N5 -174.2(2) 3_645 . . . ?
Gd1 N6 C8 C7 3.4(5) 3_645 . . . ?
Gd1 N6 C10 C9 174.1(2) 3_645 . . . ?
Gd1 N3 C14 C13 163.5(2) . . . . ?
Gd1 N3 C15 N4 -163.2(2) . . . . ?
Gd1 N3 C15 C16 19.2(4) . . . . ?
O2 N2 C16 N1 -173.9(3) . . . . ?
O2 N2 C16 C15 5.1(5) . . . . ?
O2 N2 C21 C18 -169.1(3) . . . . ?
O2 N2 C21 C20 -47.0(4) . . . . ?
O2 N2 C21 C22 73.1(4) . . . . ?
O1 N1 C16 N2 167.6(3) . . . . ?
O1 N1 C16 C15 -11.4(5) . . . . ?
O1 N1 C18 C17 85.6(4) . . . . ?
O1 N1 C18 C19 -35.3(4) . . . . ?
O1 N1 C18 C21 -157.6(3) . . . . ?
O3 N8 C6 C2 174.9(3) . . . . ?
O3 N8 C6 C4 -65.6(4) . . . . ?
O3 N8 C6 C5 52.9(5) . . . . ?
O3 N8 C7 N7 173.5(3) . . . . ?
O3 N8 C7 C8 -3.8(6) . . . . ?
O4 N7 C2 C1 -75.2(4) . . . . ?
O4 N7 C2 C3 43.7(4) . . . . ?
O4 N7 C2 C6 165.1(3) . . . . ?
O4 N7 C7 N8 -174.1(3) . . . . ?
O4 N7 C7 C8 3.4(5) . . . . ?
N8 C7 C8 N6 145.8(4) . . . . ?
N8 C7 C8 N5 -37.0(5) . . . . ?
N7 C2 C6 N8 18.6(3) . . . . ?
N7 C2 C6 C4 -94.1(3) . . . . ?
N7 C2 C6 C5 137.0(3) . . . . ?
N7 C7 C8 N6 -31.2(5) . . . . ?
N7 C7 C8 N5 146.0(3) . . . . ?
N5 C9 C10 N6 0.2(4) . . . . ?
N5 C11 C12 N4 72.4(3) . . . . ?
N4 C13 C14 N3 -0.5(4) . . . . ?
N4 C15 C16 N1 -31.4(5) . . . . ?
N4 C15 C16 N2 149.8(3) . . . . ?
N3 C15 C16 N1 145.9(3) . . . . ?
N3 C15 C16 N2 -32.9(5) . . . . ?
N1 C18 C21 N2 -24.9(3) . . . . ?
N1 C18 C21 C20 -142.4(3) . . . . ?
N1 C18 C21 C22 88.1(3) . . . . ?
C1 C2 C6 N8 -94.3(3) . . . . ?
C1 C2 C6 C4 153.0(3) . . . . ?
C1 C2 C6 C5 24.1(4) . . . . ?
C2 N7 C7 N8 9.8(4) . . . . ?
C2 N7 C7 C8 -172.7(3) . . . . ?
C3 C2 C6 N8 135.8(3) . . . . ?
C3 C2 C6 C4 23.2(4) . . . . ?
C3 C2 C6 C5 -105.7(4) . . . . ?
C6 N8 C7 N7 4.2(4) . . . . ?
C6 N8 C7 C8 -173.2(3) . . . . ?
C7 N8 C6 C2 -15.2(4) . . . . ?
C7 N8 C6 C4 104.3(3) . . . . ?
C7 N8 C6 C5 -137.2(3) . . . . ?
C7 N7 C2 C1 101.1(3) . . . . ?
C7 N7 C2 C3 -140.0(3) . . . . ?
C7 N7 C2 C6 -18.6(4) . . . . ?
C8 N6 C10 C9 -0.1(4) . . . . ?
C8 N5 C9 C10 -0.2(4) . . . . ?
C8 N5 C11 C12 107.5(4) . . . . ?
C9 N5 C8 N6 0.1(4) . . . . ?
C9 N5 C8 C7 -177.3(3) . . . . ?
C9 N5 C11 C12 -77.5(4) . . . . ?
C10 N6 C8 N5 0.0(4) . . . . ?
C10 N6 C8 C7 177.5(3) . . . . ?
C11 N5 C8 N6 175.8(3) . . . . ?
C11 N5 C8 C7 -1.6(6) . . . . ?
C11 N5 C9 C10 -176.3(3) . . . . ?
C12 N4 C13 C14 -167.0(3) . . . . ?
C12 N4 C15 N3 165.7(3) . . . . ?
C12 N4 C15 C16 -16.7(5) . . . . ?
C13 N4 C12 C11 64.3(4) . . . . ?
C13 N4 C15 N3 -0.4(4) . . . . ?
C13 N4 C15 C16 177.3(3) . . . . ?
C14 N3 C15 N4 0.0(4) . . . . ?
C14 N3 C15 C16 -177.6(3) . . . . ?
C15 N4 C12 C11 -99.9(4) . . . . ?
C15 N4 C13 C14 0.5(4) . . . . ?
C15 N3 C14 C13 0.3(4) . . . . ?
C16 N1 C18 C17 -89.5(3) . . . . ?
C16 N1 C18 C19 149.6(3) . . . . ?
C16 N1 C18 C21 27.3(4) . . . . ?
C16 N2 C21 C18 17.7(4) . . . . ?
C16 N2 C21 C20 139.7(3) . . . . ?
C16 N2 C21 C22 -100.2(3) . . . . ?
C17 C18 C21 N2 86.5(3) . . . . ?
C17 C18 C21 C20 -31.0(4) . . . . ?
C17 C18 C21 C22 -160.5(3) . . . . ?
C18 N1 C16 N2 -17.5(4) . . . . ?
C18 N1 C16 C15 163.5(3) . . . . ?
C19 C18 C21 N2 -143.3(3) . . . . ?
C19 C18 C21 C20 99.2(4) . . . . ?
C19 C18 C21 C22 -30.3(4) . . . . ?
C21 N2 C16 N1 -1.1(4) . . . . ?
C21 N2 C16 C15 177.8(3) . . . . ?

_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_1_sq
_database_code_depnum_ccdc_archive 'CCDC 2174079'
loop_
_audit_author_name
_audit_author_address
'xia chengcai'
;NAN JING UNIVERSITY
China
;
_audit_update_record             
;
2022-05-21 deposited with the CCDC.	2022-07-19 downloaded from the CCDC.
;
_audit_creation_date             2022-04-02
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.03.08 svn.r54f81f84 for OlexSys, GUI svn.r6487)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H42 F36 Gd2 N8 O16, 2(C7 H8)'
_chemical_formula_sum            'C68 H58 F36 Gd2 N8 O16'
_chemical_formula_weight         2241.72
_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'
F F 0.0171 0.0103 '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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   43.0794(16)
_cell_length_b                   10.7816(4)
_cell_length_c                   22.2970(8)
_cell_angle_alpha                90
_cell_angle_beta                 119.609(2)
_cell_angle_gamma                90
_cell_volume                     9003.8(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9798
_cell_measurement_temperature    193
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.35
_shelx_estimated_absorpt_T_max   0.969
_shelx_estimated_absorpt_T_min   0.939
_exptl_absorpt_coefficient_mu    1.597
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark blue'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.654
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4408
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       55
_diffrn_reflns_limit_h_min       -55
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            42158
_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         27.506
_diffrn_reflns_theta_min         2.098
_diffrn_ambient_temperature      193
_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                9257
_reflns_number_total             10326
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5-alpha (Bourhis et al., 2015)'
_refine_diff_density_max         1.663
_refine_diff_density_min         -0.757
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     609
_refine_ls_number_reflns         10326
_refine_ls_number_restraints     29
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0348
_refine_ls_restrained_S_all      1.265
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0423P)²+33.1417P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0905
_refine_ls_wR_factor_ref         0.0941
_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
2. Restrained distances
 F3-C2 \\sim F1-C2 \\sim F2-C2
 with sigma of 0.02
 F4-C2 \\sim F1-C2 \\sim F2-C2
 with sigma of 0.02
 F1-F2 \\sim F2-F4 \\sim F4-F1
 with sigma of 0.02
 F1-F2 \\sim F2-F3 \\sim F3-F1
 with sigma of 0.02
 F3-C2 \\sim F2-C2 \\sim F1-C2
 with sigma of 0.02
3. Rigid bond restraints
 F2, C2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
Uanis(F4) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Sof(F3)=1-FVAR(1)
 Sof(F4)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C01F(H01g,H01h), C01H(H01j,H01k)
6.b Aromatic/amide H refined with riding coordinates:
 C00U(H00U), C00X(H00X), C010(H010), C017(H017), C01A(H01r), C01G(H01i),
 C01K(H01s), C01L(H01t), C01R(H01u), C01S(H01v)
6.c Idealised Me refined as rotating group:
 C01C(H01a,H01b,H01c), C01D(H01d,H01e,H01f), C01M(H01l,H01m,H01n), C01V(H01w,
 H01x,H01y)
;
_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
Gd1 Gd 0.36278(2) 0.48482(2) 0.26653(2) 0.02428(6) Uani 1 1 d . . . . .
O6 O 0.40134(6) 0.5540(2) 0.38321(11) 0.0299(4) Uani 1 1 d . . . . .
O2 O 0.34516(5) 0.3415(2) 0.32443(10) 0.0276(4) Uani 1 1 d . . . . .
O7 O 0.34094(6) 0.6512(2) 0.18651(11) 0.0300(4) Uani 1 1 d . . . . .
O5 O 0.41440(6) 0.5745(2) 0.27225(11) 0.0314(5) Uani 1 1 d . . . . .
O8 O 0.32574(6) 0.6033(2) 0.29228(11) 0.0320(5) Uani 1 1 d . . . . .
F007 F 0.48211(6) 0.6370(3) 0.52799(11) 0.0576(7) Uani 1 1 d . . . . .
O4 O 0.36621(6) 0.3804(2) 0.17772(11) 0.0370(5) Uani 1 1 d . . . . .
F009 F 0.32932(7) 0.8526(3) 0.10149(13) 0.0638(7) Uani 1 1 d . . . . .
N2 N 0.41004(7) 0.3201(2) 0.32281(13) 0.0283(5) Uani 1 1 d . . . . .
O3 O 0.30393(6) 0.4261(2) 0.18037(12) 0.0386(5) Uani 1 1 d . . . . .
F00C F 0.44619(8) 0.4955(3) 0.52120(13) 0.0741(10) Uani 1 1 d . . . . .
F00D F 0.27523(8) 0.8593(3) 0.07843(15) 0.0787(9) Uani 1 1 d . . . . .
F00E F 0.45982(7) 0.6645(4) 0.23658(14) 0.0795(10) Uani 1 1 d . . . . .
F00F F 0.39134(8) 0.3525(3) 0.09023(14) 0.0668(7) Uani 1 1 d . . . . .
F00G F 0.34147(8) 0.2856(3) 0.01126(12) 0.0725(8) Uani 1 1 d . . . . .
F00H F 0.37239(11) 0.1764(3) 0.10198(16) 0.0857(10) Uani 1 1 d . . . . .
N3 N 0.41019(7) 0.2267(3) 0.48050(13) 0.0332(6) Uani 1 1 d . . . . .
F00J F 0.42923(8) 0.6834(4) 0.50566(14) 0.0835(10) Uani 1 1 d . . . . .
N4 N 0.36458(6) 0.2994(2) 0.38657(12) 0.0259(5) Uani 1 1 d . . . . .
F00L F 0.29469(9) 0.7037(3) 0.04805(12) 0.0766(9) Uani 1 1 d . . . . .
F00M F 0.25596(8) 0.7983(4) 0.26370(15) 0.0833(10) Uani 1 1 d . . . . .
O1 O 0.44193(7) 0.1944(3) 0.52295(12) 0.0453(6) Uani 1 1 d . . . . .
N1 N 0.44034(7) 0.1548(2) 0.38125(13) 0.0292(5) Uani 1 1 d . . . . .
C00P C 0.39754(8) 0.2534(3) 0.41288(15) 0.0278(6) Uani 1 1 d . . . . .
C00Q C 0.41622(8) 0.2428(3) 0.37397(15) 0.0267(6) Uani 1 1 d . . . . .
F00R F 0.29516(9) 0.7148(4) 0.35533(14) 0.1033(14) Uani 1 1 d . . . . .
C00S C 0.43349(8) 0.5866(3) 0.41573(16) 0.0305(6) Uani 1 1 d . . . . .
C00T C 0.44473(8) 0.6017(3) 0.32019(17) 0.0328(7) Uani 1 1 d . . . . .
C00U C 0.45639(8) 0.6107(3) 0.39037(17) 0.0344(7) Uani 1 1 d . . . . .
H00U H 0.480410 0.633697 0.421300 0.041 Uiso 1 1 calc R U . . .
C00V C 0.30061(8) 0.6763(3) 0.25762(16) 0.0333(7) Uani 1 1 d . . . . .
C00X C 0.43160(8) 0.2805(3) 0.29759(16) 0.0319(7) Uani 1 1 d . . . . .
H00X H 0.433234 0.318276 0.260744 0.038 Uiso 1 1 calc R U . . .
C00Y C 0.34468(11) 0.3520(3) 0.11638(17) 0.0381(8) Uani 1 1 d . . . . .
C00Z C 0.38104(9) 0.2323(3) 0.49929(16) 0.0342(7) Uani 1 1 d . . . . .
C010 C 0.45021(9) 0.1794(3) 0.33318(17) 0.0336(7) Uani 1 1 d . . . . .
H010 H 0.467001 0.134181 0.325951 0.040 Uiso 1 1 calc R U . . .
C011 C 0.31369(8) 0.7175(3) 0.16608(15) 0.0298(6) Uani 1 1 d . . . . .
C012 C 0.35219(8) 0.3101(3) 0.43842(16) 0.0302(6) Uani 1 1 d . . . . .
F013 F 0.49710(10) 0.7046(5) 0.33677(18) 0.1187(17) Uani 1 1 d . . . . .
F014 F 0.49110(12) 0.5233(4) 0.3063(3) 0.1230(19) Uani 1 1 d . . . . .
C015 C 0.44820(10) 0.6020(4) 0.49362(18) 0.0439(8) Uani 1 1 d . . . . .
C016 C 0.47284(10) 0.6226(4) 0.2976(2) 0.0453(9) Uani 1 1 d . . . . .
C017 C 0.29258(8) 0.7347(3) 0.19631(17) 0.0349(7) Uani 1 1 d . . . . .
H017 H 0.272295 0.787353 0.174621 0.042 Uiso 1 1 calc R U . . .
C018 C 0.29049(9) 0.4012(3) 0.11757(18) 0.0409(8) Uani 1 1 d . . . . .
C019 C 0.30279(10) 0.7851(4) 0.09816(18) 0.0424(8) Uani 1 1 d . . . . .
C01A C 0.38139(11) 0.8706(4) 0.3149(2) 0.0489(9) Uani 1 1 d . . . . .
H01R H 0.397961 0.804192 0.333595 0.059 Uiso 1 1 calc R U . . .
C01B C 0.36263(13) 0.2917(4) 0.0792(2) 0.0521(10) Uani 1 1 d . . . . .
C01C C 0.35206(10) 0.4478(3) 0.45360(18) 0.0389(7) Uani 1 1 d . . . . .
H01A H 0.376400 0.480611 0.473849 0.058 Uiso 1 1 calc R U . . .
H01B H 0.343180 0.459365 0.486094 0.058 Uiso 1 1 calc R U . . .
H01C H 0.336518 0.492118 0.410630 0.058 Uiso 1 1 calc R U . . .
C01D C 0.31417(9) 0.2599(4) 0.40628(18) 0.0398(8) Uani 1 1 d . . . . .
H01D H 0.298126 0.312771 0.367493 0.060 Uiso 1 1 calc R U . . .
H01E H 0.306495 0.259431 0.440970 0.060 Uiso 1 1 calc R U . . .
H01F H 0.313485 0.175151 0.389739 0.060 Uiso 1 1 calc R U . . .
C01F C 0.45364(8) 0.0462(3) 0.42687(16) 0.0308(6) Uani 1 1 d . . . . .
H01G H 0.449907 -0.029302 0.398819 0.037 Uiso 1 1 calc R U . . .
H01H H 0.439938 0.036581 0.451484 0.037 Uiso 1 1 calc R U . . .
C01G C 0.30798(11) 0.3651(4) 0.08234(18) 0.0448(9) Uani 1 1 d . . . . .
H01I H 0.294582 0.349069 0.034206 0.054 Uiso 1 1 calc R U . . .
C01H C 0.49299(8) 0.0593(3) 0.47899(17) 0.0313(6) Uani 1 1 d . . . . .
H01J H 0.496512 0.129781 0.510200 0.038 Uiso 1 1 calc R U . . .
H01K H 0.506501 0.076844 0.454672 0.038 Uiso 1 1 calc R U . . .
C01I C 0.38048(10) 0.9420(4) 0.2629(2) 0.0474(9) Uani 1 1 d . . . . .
F01J F 0.25547(11) 0.6059(4) 0.2770(3) 0.1263(17) Uani 1 1 d . . . . .
C01K C 0.33333(12) 1.0625(5) 0.2615(3) 0.0663(14) Uani 1 1 d . . . . .
H01S H 0.316975 1.129599 0.243185 0.080 Uiso 1 1 calc R U . . .
C01L C 0.35619(12) 1.0394(4) 0.2366(3) 0.0577(11) Uani 1 1 d . . . . .
H01T H 0.355455 1.090381 0.201186 0.069 Uiso 1 1 calc R U . . .
C01M C 0.39604(11) 0.2916(4) 0.57039(18) 0.0452(9) Uani 1 1 d . . . . .
H01L H 0.414263 0.237221 0.605170 0.068 Uiso 1 1 calc R U . . .
H01M H 0.376726 0.303893 0.581015 0.068 Uiso 1 1 calc R U . . .
H01N H 0.406760 0.371959 0.570661 0.068 Uiso 1 1 calc R U . . .
C01N C 0.37043(12) 0.0975(4) 0.5009(2) 0.0455(9) Uani 1 1 d . . . . .
H01O H 0.3632(13) 0.056(5) 0.455(3) 0.068 Uiso 1 1 d . U . . .
H01P H 0.3519(14) 0.098(5) 0.514(3) 0.068 Uiso 1 1 d . U . . .
H01Q H 0.3883(14) 0.049(5) 0.533(3) 0.068 Uiso 1 1 d . U . . .
C01Q C 0.27624(11) 0.6989(5) 0.2886(2) 0.0560(11) Uani 1 1 d . . . . .
C01R C 0.35858(13) 0.8943(5) 0.3402(2) 0.0617(12) Uani 1 1 d . . . . .
H01U H 0.359803 0.845231 0.376653 0.074 Uiso 1 1 calc R U . . .
C01S C 0.33372(15) 0.9900(5) 0.3124(3) 0.0689(15) Uani 1 1 d . . . . .
H01V H 0.317321 1.004840 0.328403 0.083 Uiso 1 1 calc R U . . .
C01V C 0.40503(12) 0.9136(5) 0.2343(3) 0.0628(12) Uani 1 1 d . . . . .
H01W H 0.429888 0.916201 0.271635 0.094 Uiso 1 1 calc R U . . .
H01X H 0.401473 0.975351 0.199176 0.094 Uiso 1 1 calc R U . . .
H01Y H 0.399629 0.830784 0.213390 0.094 Uiso 1 1 calc R U . . .
C2 C 0.24993(12) 0.4079(6) 0.0772(2) 0.0747(14) Uani 1 1 d D U . . .
F2 F 0.23760(10) 0.2916(4) 0.0763(2) 0.1263(16) Uani 1 1 d D U . . .
F1 F 0.23709(9) 0.4107(4) 0.00885(17) 0.1097(14) Uani 1 1 d D . . . .
F3 F 0.23501(10) 0.4570(5) 0.1089(3) 0.083(2) Uani 0.687(10) 1 d D . P A 2
F4 F 0.2394(2) 0.5301(8) 0.0706(5) 0.068(3) Uani 0.313(10) 1 d D U P A 1


_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 O6 2.411(2) . ?
Gd1 O2 2.366(2) . ?
Gd1 O7 2.372(2) . ?
Gd1 O5 2.370(2) . ?
Gd1 O8 2.326(2) . ?
Gd1 O4 2.345(2) . ?
Gd1 N2 2.520(2) . ?
Gd1 O3 2.388(2) . ?
O6 C00S 1.255(4) . ?
O2 N4 1.296(3) . ?
O7 C011 1.253(4) . ?
O5 C00T 1.247(4) . ?
O8 C00V 1.250(4) . ?
F007 C015 1.326(4) . ?
O4 C00Y 1.254(4) . ?
F009 C019 1.326(5) . ?
N2 C00Q 1.329(4) . ?
N2 C00X 1.370(4) . ?
O3 C018 1.252(4) . ?
F00C C015 1.325(5) . ?
F00D C019 1.314(4) . ?
F00E C016 1.270(4) . ?
F00F C01B 1.311(5) . ?
F00G C01B 1.329(5) . ?
F00H C01B 1.331(5) . ?
N3 O1 1.268(4) . ?
N3 C00P 1.357(4) . ?
N3 C00Z 1.509(4) . ?
F00J C015 1.314(5) . ?
N4 C00P 1.335(4) . ?
N4 C012 1.498(4) . ?
F00L C019 1.325(5) . ?
F00M C01Q 1.320(5) . ?
N1 C00Q 1.356(4) . ?
N1 C010 1.360(4) . ?
N1 C01F 1.470(4) . ?
C00P C00Q 1.450(4) . ?
F00R C01Q 1.307(5) . ?
C00S C00U 1.383(5) . ?
C00S C015 1.536(5) . ?
C00T C00U 1.391(5) . ?
C00T C016 1.541(5) . ?
C00U H00U 0.9500 . ?
C00V C017 1.385(5) . ?
C00V C01Q 1.535(5) . ?
C00X H00X 0.9500 . ?
C00X C010 1.354(4) . ?
C00Y C01B 1.530(5) . ?
C00Y C01G 1.382(5) . ?
C00Z C012 1.557(4) . ?
C00Z C01M 1.526(5) . ?
C00Z C01N 1.529(5) . ?
C010 H010 0.9500 . ?
C011 C017 1.386(5) . ?
C011 C019 1.531(4) . ?
C012 C01C 1.524(5) . ?
C012 C01D 1.526(4) . ?
F013 C016 1.318(5) . ?
F014 C016 1.285(5) . ?
C017 H017 0.9500 . ?
C018 C01G 1.387(6) . ?
C018 C2 1.521(6) . ?
C01A H01R 0.9500 . ?
C01A C01I 1.376(6) . ?
C01A C01R 1.376(6) . ?
C01C H01A 0.9800 . ?
C01C H01B 0.9800 . ?
C01C H01C 0.9800 . ?
C01D H01D 0.9800 . ?
C01D H01E 0.9800 . ?
C01D H01F 0.9800 . ?
C01F H01G 0.9900 . ?
C01F H01H 0.9900 . ?
C01F C01H 1.516(4) . ?
C01G H01I 0.9500 . ?
C01H C01H 1.523(6) 5_656 ?
C01H H01J 0.9900 . ?
C01H H01K 0.9900 . ?
C01I C01L 1.391(6) . ?
C01I C01V 1.513(6) . ?
F01J C01Q 1.282(6) . ?
C01K H01S 0.9500 . ?
C01K C01L 1.371(7) . ?
C01K C01S 1.370(8) . ?
C01L H01T 0.9500 . ?
C01M H01L 0.9800 . ?
C01M H01M 0.9800 . ?
C01M H01N 0.9800 . ?
C01N H01O 1.02(5) . ?
C01N H01P 0.97(5) . ?
C01N H01Q 0.92(6) . ?
C01R H01U 0.9500 . ?
C01R C01S 1.393(8) . ?
C01S H01V 0.9500 . ?
C01V H01W 0.9800 . ?
C01V H01X 0.9800 . ?
C01V H01Y 0.9800 . ?
C2 F2 1.357(6) . ?
C2 F1 1.340(5) . ?
C2 F3 1.281(6) . ?
C2 F4 1.377(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
O6 Gd1 N2 73.98(8) . . ?
O2 Gd1 O6 81.31(7) . . ?
O2 Gd1 O7 142.12(7) . . ?
O2 Gd1 O5 141.49(7) . . ?
O2 Gd1 N2 70.50(8) . . ?
O2 Gd1 O3 76.51(8) . . ?
O7 Gd1 O6 112.56(8) . . ?
O7 Gd1 N2 146.10(8) . . ?
O7 Gd1 O3 74.13(8) . . ?
O5 Gd1 O6 71.81(7) . . ?
O5 Gd1 O7 75.22(7) . . ?
O5 Gd1 N2 75.80(8) . . ?
O5 Gd1 O3 138.27(8) . . ?
O8 Gd1 O6 75.80(7) . . ?
O8 Gd1 O2 77.29(8) . . ?
O8 Gd1 O7 72.84(8) . . ?
O8 Gd1 O5 120.16(8) . . ?
O8 Gd1 O4 144.00(8) . . ?
O8 Gd1 N2 138.42(8) . . ?
O8 Gd1 O3 76.07(8) . . ?
O4 Gd1 O6 139.67(8) . . ?
O4 Gd1 O2 108.56(8) . . ?
O4 Gd1 O7 83.96(8) . . ?
O4 Gd1 O5 78.01(8) . . ?
O4 Gd1 N2 73.13(8) . . ?
O4 Gd1 O3 71.23(9) . . ?
O3 Gd1 O6 147.29(8) . . ?
O3 Gd1 N2 119.29(9) . . ?
C00S O6 Gd1 133.3(2) . . ?
N4 O2 Gd1 126.89(17) . . ?
C011 O7 Gd1 131.1(2) . . ?
C00T O5 Gd1 134.4(2) . . ?
C00V O8 Gd1 133.1(2) . . ?
C00Y O4 Gd1 135.8(2) . . ?
C00Q N2 Gd1 129.7(2) . . ?
C00Q N2 C00X 105.5(3) . . ?
C00X N2 Gd1 124.1(2) . . ?
C018 O3 Gd1 132.6(2) . . ?
O1 N3 C00P 125.5(3) . . ?
O1 N3 C00Z 122.8(3) . . ?
C00P N3 C00Z 111.6(2) . . ?
O2 N4 C00P 125.7(2) . . ?
O2 N4 C012 120.7(2) . . ?
C00P N4 C012 113.4(2) . . ?
C00Q N1 C010 106.8(3) . . ?
C00Q N1 C01F 130.8(3) . . ?
C010 N1 C01F 122.3(3) . . ?
N3 C00P C00Q 127.7(3) . . ?
N4 C00P N3 108.9(3) . . ?
N4 C00P C00Q 123.4(3) . . ?
N2 C00Q N1 111.0(3) . . ?
N2 C00Q C00P 122.0(3) . . ?
N1 C00Q C00P 127.0(3) . . ?
O6 C00S C00U 128.5(3) . . ?
O6 C00S C015 113.9(3) . . ?
C00U C00S C015 117.6(3) . . ?
O5 C00T C00U 128.6(3) . . ?
O5 C00T C016 114.4(3) . . ?
C00U C00T C016 116.9(3) . . ?
C00S C00U C00T 120.9(3) . . ?
C00S C00U H00U 119.6 . . ?
C00T C00U H00U 119.6 . . ?
O8 C00V C017 127.9(3) . . ?
O8 C00V C01Q 113.4(3) . . ?
C017 C00V C01Q 118.7(3) . . ?
N2 C00X H00X 125.2 . . ?
C010 C00X N2 109.6(3) . . ?
C010 C00X H00X 125.2 . . ?
O4 C00Y C01B 113.3(3) . . ?
O4 C00Y C01G 127.1(3) . . ?
C01G C00Y C01B 119.5(3) . . ?
N3 C00Z C012 101.2(2) . . ?
N3 C00Z C01M 108.8(3) . . ?
N3 C00Z C01N 105.6(3) . . ?
C01M C00Z C012 115.2(3) . . ?
C01M C00Z C01N 110.6(3) . . ?
C01N C00Z C012 114.4(3) . . ?
N1 C010 H010 126.5 . . ?
C00X C010 N1 107.1(3) . . ?
C00X C010 H010 126.5 . . ?
O7 C011 C017 128.4(3) . . ?
O7 C011 C019 114.0(3) . . ?
C017 C011 C019 117.6(3) . . ?
N4 C012 C00Z 101.3(2) . . ?
N4 C012 C01C 106.7(3) . . ?
N4 C012 C01D 108.6(3) . . ?
C01C C012 C00Z 114.9(3) . . ?
C01C C012 C01D 109.2(3) . . ?
C01D C012 C00Z 115.3(3) . . ?
F007 C015 C00S 113.9(3) . . ?
F00C C015 F007 106.5(3) . . ?
F00C C015 C00S 110.3(3) . . ?
F00J C015 F007 108.1(3) . . ?
F00J C015 F00C 107.1(4) . . ?
F00J C015 C00S 110.6(3) . . ?
F00E C016 C00T 113.6(3) . . ?
F00E C016 F013 104.9(4) . . ?
F00E C016 F014 111.9(4) . . ?
F013 C016 C00T 112.0(3) . . ?
F014 C016 C00T 110.5(3) . . ?
F014 C016 F013 103.5(4) . . ?
C00V C017 C011 121.0(3) . . ?
C00V C017 H017 119.5 . . ?
C011 C017 H017 119.5 . . ?
O3 C018 C01G 127.8(3) . . ?
O3 C018 C2 114.4(4) . . ?
C01G C018 C2 117.7(3) . . ?
F009 C019 C011 111.8(3) . . ?
F00D C019 F009 107.2(3) . . ?
F00D C019 F00L 107.6(3) . . ?
F00D C019 C011 114.0(3) . . ?
F00L C019 F009 105.7(3) . . ?
F00L C019 C011 110.1(3) . . ?
C01I C01A H01R 119.6 . . ?
C01I C01A C01R 120.8(4) . . ?
C01R C01A H01R 119.6 . . ?
F00F C01B F00G 106.9(4) . . ?
F00F C01B F00H 107.7(4) . . ?
F00F C01B C00Y 111.6(3) . . ?
F00G C01B F00H 107.4(3) . . ?
F00G C01B C00Y 113.1(4) . . ?
F00H C01B C00Y 109.8(3) . . ?
C012 C01C H01A 109.5 . . ?
C012 C01C H01B 109.5 . . ?
C012 C01C H01C 109.5 . . ?
H01A C01C H01B 109.5 . . ?
H01A C01C H01C 109.5 . . ?
H01B C01C H01C 109.5 . . ?
C012 C01D H01D 109.5 . . ?
C012 C01D H01E 109.5 . . ?
C012 C01D H01F 109.5 . . ?
H01D C01D H01E 109.5 . . ?
H01D C01D H01F 109.5 . . ?
H01E C01D H01F 109.5 . . ?
N1 C01F H01G 109.4 . . ?
N1 C01F H01H 109.4 . . ?
N1 C01F C01H 111.2(3) . . ?
H01G C01F H01H 108.0 . . ?
C01H C01F H01G 109.4 . . ?
C01H C01F H01H 109.4 . . ?
C00Y C01G C018 120.8(3) . . ?
C00Y C01G H01I 119.6 . . ?
C018 C01G H01I 119.6 . . ?
C01F C01H C01H 110.3(3) . 5_656 ?
C01F C01H H01J 109.6 . . ?
C01F C01H H01K 109.6 . . ?
C01H C01H H01J 109.6 5_656 . ?
C01H C01H H01K 109.6 5_656 . ?
H01J C01H H01K 108.1 . . ?
C01A C01I C01L 118.7(4) . . ?
C01A C01I C01V 120.5(4) . . ?
C01L C01I C01V 120.8(4) . . ?
C01L C01K H01S 119.5 . . ?
C01S C01K H01S 119.5 . . ?
C01S C01K C01L 120.9(5) . . ?
C01I C01L H01T 119.7 . . ?
C01K C01L C01I 120.5(5) . . ?
C01K C01L H01T 119.7 . . ?
C00Z C01M H01L 109.5 . . ?
C00Z C01M H01M 109.5 . . ?
C00Z C01M H01N 109.5 . . ?
H01L C01M H01M 109.5 . . ?
H01L C01M H01N 109.5 . . ?
H01M C01M H01N 109.5 . . ?
C00Z C01N H01O 110(3) . . ?
C00Z C01N H01P 108(3) . . ?
C00Z C01N H01Q 115(3) . . ?
H01O C01N H01P 114(4) . . ?
H01O C01N H01Q 105(4) . . ?
H01P C01N H01Q 105(4) . . ?
F00M C01Q C00V 113.4(4) . . ?
F00R C01Q F00M 106.5(4) . . ?
F00R C01Q C00V 110.6(3) . . ?
F01J C01Q F00M 107.4(4) . . ?
F01J C01Q F00R 108.3(5) . . ?
F01J C01Q C00V 110.4(4) . . ?
C01A C01R H01U 119.9 . . ?
C01A C01R C01S 120.2(5) . . ?
C01S C01R H01U 119.9 . . ?
C01K C01S C01R 118.9(5) . . ?
C01K C01S H01V 120.6 . . ?
C01R C01S H01V 120.6 . . ?
C01I C01V H01W 109.5 . . ?
C01I C01V H01X 109.5 . . ?
C01I C01V H01Y 109.5 . . ?
H01W C01V H01X 109.5 . . ?
H01W C01V H01Y 109.5 . . ?
H01X C01V H01Y 109.5 . . ?
F2 C2 C018 106.9(5) . . ?
F2 C2 F4 140.9(6) . . ?
F1 C2 C018 112.5(4) . . ?
F1 C2 F2 93.7(4) . . ?
F1 C2 F4 85.8(5) . . ?
F3 C2 C018 115.8(4) . . ?
F3 C2 F2 95.2(5) . . ?
F3 C2 F1 125.5(5) . . ?
F4 C2 C018 109.3(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
Gd1 O6 C00S C00U 10.7(5) . . . . ?
Gd1 O6 C00S C015 -170.0(2) . . . . ?
Gd1 O2 N4 C00P -48.9(4) . . . . ?
Gd1 O2 N4 C012 125.3(2) . . . . ?
Gd1 O7 C011 C017 17.9(5) . . . . ?
Gd1 O7 C011 C019 -161.0(2) . . . . ?
Gd1 O5 C00T C00U -14.7(6) . . . . ?
Gd1 O5 C00T C016 162.6(2) . . . . ?
Gd1 O8 C00V C017 -18.4(6) . . . . ?
Gd1 O8 C00V C01Q 160.5(3) . . . . ?
Gd1 O4 C00Y C01B 174.8(2) . . . . ?
Gd1 O4 C00Y C01G -7.9(6) . . . . ?
Gd1 N2 C00Q N1 169.7(2) . . . . ?
Gd1 N2 C00Q C00P -7.9(4) . . . . ?
Gd1 N2 C00X C010 -170.8(2) . . . . ?
Gd1 O3 C018 C01G 20.8(6) . . . . ?
Gd1 O3 C018 C2 -161.6(3) . . . . ?
O6 C00S C00U C00T 0.9(6) . . . . ?
O6 C00S C015 F007 -179.7(3) . . . . ?
O6 C00S C015 F00C 60.6(4) . . . . ?
O6 C00S C015 F00J -57.7(4) . . . . ?
O2 N4 C00P N3 175.8(3) . . . . ?
O2 N4 C00P C00Q -0.8(5) . . . . ?
O2 N4 C012 C00Z 172.5(3) . . . . ?
O2 N4 C012 C01C -67.0(3) . . . . ?
O2 N4 C012 C01D 50.7(4) . . . . ?
O7 C011 C017 C00V 0.9(6) . . . . ?
O7 C011 C019 F009 -55.1(4) . . . . ?
O7 C011 C019 F00D -176.9(3) . . . . ?
O7 C011 C019 F00L 62.1(4) . . . . ?
O5 C00T C00U C00S 0.9(6) . . . . ?
O5 C00T C016 F00E 30.3(5) . . . . ?
O5 C00T C016 F013 148.9(4) . . . . ?
O5 C00T C016 F014 -96.3(5) . . . . ?
O8 C00V C017 C011 -1.1(6) . . . . ?
O8 C00V C01Q F00M 162.9(4) . . . . ?
O8 C00V C01Q F00R 43.4(5) . . . . ?
O8 C00V C01Q F01J -76.5(5) . . . . ?
O4 C00Y C01B F00F -45.9(4) . . . . ?
O4 C00Y C01B F00G -166.6(3) . . . . ?
O4 C00Y C01B F00H 73.5(5) . . . . ?
O4 C00Y C01G C018 -7.2(6) . . . . ?
N2 C00X C010 N1 0.0(4) . . . . ?
O3 C018 C01G C00Y 0.3(6) . . . . ?
O3 C018 C2 F2 -93.7(5) . . . . ?
O3 C018 C2 F1 164.8(4) . . . . ?
O3 C018 C2 F3 11.0(7) . . . . ?
O3 C018 C2 F4 71.3(6) . . . . ?
N3 C00P C00Q N2 -147.0(3) . . . . ?
N3 C00P C00Q N1 35.8(5) . . . . ?
N3 C00Z C012 N4 17.3(3) . . . . ?
N3 C00Z C012 C01C -97.3(3) . . . . ?
N3 C00Z C012 C01D 134.3(3) . . . . ?
N4 C00P C00Q N2 29.0(5) . . . . ?
N4 C00P C00Q N1 -148.2(3) . . . . ?
O1 N3 C00P N4 -171.9(3) . . . . ?
O1 N3 C00P C00Q 4.6(6) . . . . ?
O1 N3 C00Z C012 164.7(3) . . . . ?
O1 N3 C00Z C01M 43.0(4) . . . . ?
O1 N3 C00Z C01N -75.7(4) . . . . ?
N1 C01F C01H C01H -174.5(3) . . . 5_656 ?
C00P N3 C00Z C012 -18.7(4) . . . . ?
C00P N3 C00Z C01M -140.4(3) . . . . ?
C00P N3 C00Z C01N 100.8(3) . . . . ?
C00P N4 C012 C00Z -12.6(3) . . . . ?
C00P N4 C012 C01C 107.9(3) . . . . ?
C00P N4 C012 C01D -134.5(3) . . . . ?
C00Q N2 C00X C010 0.6(4) . . . . ?
C00Q N1 C010 C00X -0.7(4) . . . . ?
C00Q N1 C01F C01H -114.3(4) . . . . ?
C00U C00S C015 F007 -0.3(5) . . . . ?
C00U C00S C015 F00C -120.0(4) . . . . ?
C00U C00S C015 F00J 121.7(4) . . . . ?
C00U C00T C016 F00E -152.0(4) . . . . ?
C00U C00T C016 F013 -33.4(5) . . . . ?
C00U C00T C016 F014 81.4(5) . . . . ?
C00X N2 C00Q N1 -1.1(4) . . . . ?
C00X N2 C00Q C00P -178.6(3) . . . . ?
C00Z N3 C00P N4 11.7(4) . . . . ?
C00Z N3 C00P C00Q -171.8(3) . . . . ?
C010 N1 C00Q N2 1.1(4) . . . . ?
C010 N1 C00Q C00P 178.5(3) . . . . ?
C010 N1 C01F C01H 69.6(4) . . . . ?
C012 N4 C00P N3 1.3(4) . . . . ?
C012 N4 C00P C00Q -175.4(3) . . . . ?
C015 C00S C00U C00T -178.4(3) . . . . ?
C016 C00T C00U C00S -176.4(3) . . . . ?
C017 C00V C01Q F00M -18.0(6) . . . . ?
C017 C00V C01Q F00R -137.5(4) . . . . ?
C017 C00V C01Q F01J 102.6(5) . . . . ?
C017 C011 C019 F009 125.9(4) . . . . ?
C017 C011 C019 F00D 4.1(5) . . . . ?
C017 C011 C019 F00L -116.9(4) . . . . ?
C019 C011 C017 C00V 179.7(3) . . . . ?
C01A C01I C01L C01K -0.9(6) . . . . ?
C01A C01R C01S C01K -2.4(7) . . . . ?
C01B C00Y C01G C018 169.9(3) . . . . ?
C01F N1 C00Q N2 -175.4(3) . . . . ?
C01F N1 C00Q C00P 2.0(5) . . . . ?
C01F N1 C010 C00X 176.2(3) . . . . ?
C01G C00Y C01B F00F 136.6(4) . . . . ?
C01G C00Y C01B F00G 15.9(5) . . . . ?
C01G C00Y C01B F00H -104.0(4) . . . . ?
C01G C018 C2 F2 84.2(5) . . . . ?
C01G C018 C2 F1 -17.3(6) . . . . ?
C01G C018 C2 F3 -171.2(5) . . . . ?
C01G C018 C2 F4 -110.8(6) . . . . ?
C01I C01A C01R C01S 1.1(6) . . . . ?
C01L C01K C01S C01R 1.9(7) . . . . ?
C01M C00Z C012 N4 134.4(3) . . . . ?
C01M C00Z C012 C01C 19.8(4) . . . . ?
C01M C00Z C012 C01D -108.5(4) . . . . ?
C01N C00Z C012 N4 -95.7(3) . . . . ?
C01N C00Z C012 C01C 149.7(3) . . . . ?
C01N C00Z C012 C01D 21.3(4) . . . . ?
C01Q C00V C017 C011 -180.0(4) . . . . ?
C01R C01A C01I C01L 0.5(6) . . . . ?
C01R C01A C01I C01V -178.6(4) . . . . ?
C01S C01K C01L C01I -0.3(7) . . . . ?
C01V C01I C01L C01K 178.1(4) . . . . ?
C2 C018 C01G C00Y -177.3(4) . . . . ?

_platon_squeeze_void_probe_radius 1.20
_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_1_sq_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2174080'
loop_
_audit_author_name
_audit_author_address
'xia chengcai'
;NAN JING UNIVERSITY
China
;
_audit_update_record             
;
2022-05-21 deposited with the CCDC.	2022-07-19 downloaded from the CCDC.
;
_audit_creation_date             2022-04-02
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.03.08 svn.r54f81f84 for OlexSys, GUI svn.r6487)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H42 F36 N8 O16 Tb2, 2(C7 H8)'
_chemical_formula_sum            'C68 H58 F36 N8 O16 Tb2'
_chemical_formula_weight         2245.06
_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'
F F 0.0171 0.0103 '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'
Tb Tb -0.1723 4.1537 '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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   43.1578(17)
_cell_length_b                   10.7660(5)
_cell_length_c                   22.3304(11)
_cell_angle_alpha                90
_cell_angle_beta                 119.7990(10)
_cell_angle_gamma                90
_cell_volume                     9003.6(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9938
_cell_measurement_temperature    193
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.36
_shelx_estimated_absorpt_T_max   0.967
_shelx_estimated_absorpt_T_min   0.935
_exptl_absorpt_coefficient_mu    1.695
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark blue'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4416
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_av_unetI/netI     0.0512
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       53
_diffrn_reflns_limit_h_min       -56
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            38396
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.490
_diffrn_reflns_theta_min         2.100
_diffrn_ambient_temperature      193
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.988
_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                8352
_reflns_number_total             10208
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5-alpha (Bourhis et al., 2015)'
_refine_diff_density_max         1.038
_refine_diff_density_min         -1.368
_refine_diff_density_rms         0.151
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     601
_refine_ls_number_reflns         10208
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0459
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0845P)²+23.6614P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1305
_refine_ls_wR_factor_ref         0.1448
_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
2. Others
 Sof(F3)=1-FVAR(1)
 Sof(F4)=FVAR(1)
3.a Secondary CH2 refined with riding coordinates:
 C01B(H01a,H01b), C01C(H01c,H01d)
3.b Aromatic/amide H refined with riding coordinates:
 C00U(H00U), C00X(H00X), C00Z(H00Z), C019(H019), C01H(H01r), C01L(H01L),
 C01P(H01s), C01R(H01t), C01S(H01u), C01T(H01v)
3.c Idealised Me refined as rotating group:
 C01G(H01e,H01f,H01g), C01J(H01h,H01i,H01j), C01M(H01k,H01m,H01n), C01N(H01o,
 H01p,H01q), C01W(H01w,H01x,H01y)
;
_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
Tb1 Tb 0.63707(2) 0.48452(2) 0.73367(2) 0.02585(9) Uani 1 1 d . . . . .
O2 O 0.65483(7) 0.3419(3) 0.67621(15) 0.0271(6) Uani 1 1 d . . . . .
O6 O 0.59880(8) 0.5532(3) 0.61761(16) 0.0314(7) Uani 1 1 d . . . . .
F004 F 0.51814(9) 0.6373(4) 0.47216(17) 0.0584(9) Uani 1 1 d . . . . .
O5 O 0.58581(8) 0.5739(3) 0.72790(16) 0.0321(7) Uani 1 1 d . . . . .
O8 O 0.67381(8) 0.6026(3) 0.70787(16) 0.0334(7) Uani 1 1 d . . . . .
O7 O 0.65866(8) 0.6492(3) 0.81375(16) 0.0324(7) Uani 1 1 d . . . . .
O4 O 0.63377(9) 0.3812(3) 0.82212(17) 0.0388(8) Uani 1 1 d . . . . .
O3 O 0.69578(9) 0.4259(3) 0.81905(18) 0.0396(8) Uani 1 1 d . . . . .
F00A F 0.67023(10) 0.8506(4) 0.89880(19) 0.0647(10) Uani 1 1 d . . . . .
F00B F 0.55375(12) 0.4943(4) 0.4792(2) 0.0733(13) Uani 1 1 d . . . . .
F00C F 0.54034(10) 0.6642(5) 0.7638(2) 0.0841(15) Uani 1 1 d . . . . .
N2 N 0.59021(10) 0.3200(3) 0.67805(19) 0.0287(8) Uani 1 1 d . . . . .
F00E F 0.74337(11) 0.7986(5) 0.7367(2) 0.0808(13) Uani 1 1 d . . . . .
F00F F 0.72445(10) 0.8582(4) 0.9226(2) 0.0811(14) Uani 1 1 d . . . . .
F00G F 0.70491(13) 0.7015(4) 0.95257(19) 0.0784(12) Uani 1 1 d . . . . .
F00H F 0.65858(11) 0.2862(4) 0.98887(19) 0.0730(11) Uani 1 1 d . . . . .
O1 O 0.55806(10) 0.1938(4) 0.47735(18) 0.0465(9) Uani 1 1 d . . . . .
N3 N 0.58967(10) 0.2263(4) 0.5198(2) 0.0332(8) Uani 1 1 d . . . . .
N1 N 0.55961(10) 0.1551(4) 0.6188(2) 0.0303(8) Uani 1 1 d . . . . .
F00L F 0.60872(11) 0.3535(4) 0.9101(2) 0.0679(10) Uani 1 1 d . . . . .
N4 N 0.63533(9) 0.2991(3) 0.61411(19) 0.0273(7) Uani 1 1 d . . . . .
F00N F 0.62771(14) 0.1763(4) 0.8981(2) 0.0859(14) Uani 1 1 d . . . . .
F00O F 0.57123(12) 0.6828(5) 0.4952(2) 0.0863(15) Uani 1 1 d . . . . .
F00Q F 0.70398(12) 0.7152(6) 0.6447(2) 0.1017(19) Uani 1 1 d . . . . .
C00R C 0.58388(11) 0.2432(4) 0.6264(2) 0.0283(9) Uani 1 1 d . . . . .
F00S F 0.50327(13) 0.7046(6) 0.6637(3) 0.114(2) Uani 1 1 d . . . . .
C00T C 0.69919(12) 0.6752(5) 0.7426(2) 0.0343(10) Uani 1 1 d . . . . .
C00U C 0.54375(12) 0.6102(5) 0.6101(2) 0.0351(10) Uani 1 1 d . . . . .
H00U H 0.519766 0.633959 0.579286 0.042 Uiso 1 1 calc R U . . .
C00V C 0.56649(12) 0.5861(4) 0.5846(2) 0.0321(10) Uani 1 1 d . . . . .
C00W C 0.60239(12) 0.2540(4) 0.5872(2) 0.0304(9) Uani 1 1 d . . . . .
C00X C 0.54991(13) 0.1794(5) 0.6675(3) 0.0350(10) Uani 1 1 d . . . . .
H00X H 0.533282 0.133803 0.675012 0.042 Uiso 1 1 calc R U . . .
C00Y C 0.55557(12) 0.6000(5) 0.6802(3) 0.0338(10) Uani 1 1 d . . . . .
C00Z C 0.56856(12) 0.2807(5) 0.7029(2) 0.0330(10) Uani 1 1 d . . . . .
H00Z H 0.566904 0.318842 0.739593 0.040 Uiso 1 1 calc R U . . .
C011 C 0.70941(13) 0.3996(5) 0.8812(3) 0.0423(12) Uani 1 1 d . . . . .
C012 C 0.65521(14) 0.3522(4) 0.8834(3) 0.0378(11) Uani 1 1 d . . . . .
F013 F 0.50851(17) 0.5238(5) 0.6931(4) 0.122(3) Uani 1 1 d . . . . .
C014 C 0.55192(15) 0.6011(6) 0.5071(3) 0.0460(13) Uani 1 1 d . . . . .
C015 C 0.52760(14) 0.6226(6) 0.7033(3) 0.0469(13) Uani 1 1 d . . . . .
C016 C 0.61888(13) 0.2320(5) 0.5009(2) 0.0352(10) Uani 1 1 d . . . . .
C017 C 0.68585(12) 0.7163(5) 0.8346(2) 0.0330(10) Uani 1 1 d . . . . .
C019 C 0.70710(11) 0.7335(5) 0.8044(2) 0.0347(10) Uani 1 1 d . . . . .
H019 H 0.727418 0.786095 0.826337 0.042 Uiso 1 1 calc R U . . .
C01A C 0.64788(12) 0.3102(4) 0.5626(2) 0.0318(10) Uani 1 1 d . . . . .
C01B C 0.54636(12) 0.0464(4) 0.5734(2) 0.0329(10) Uani 1 1 d . . . . .
H01A H 0.550157 -0.029077 0.601535 0.040 Uiso 1 1 calc R U . . .
H01B H 0.560040 0.036761 0.548876 0.040 Uiso 1 1 calc R U . . .
C01C C 0.50714(12) 0.0590(4) 0.5213(3) 0.0331(10) Uani 1 1 d . . . . .
H01C H 0.503580 0.129915 0.490257 0.040 Uiso 1 1 calc R U . . .
H01D H 0.493669 0.076269 0.545573 0.040 Uiso 1 1 calc R U . . .
F01D F 0.74416(16) 0.6068(6) 0.7234(4) 0.125(2) Uani 1 1 d . . . . .
C01E C 0.69654(14) 0.7836(5) 0.9021(3) 0.0437(12) Uani 1 1 d . . . . .
C01G C 0.68592(13) 0.2598(5) 0.5946(3) 0.0405(11) Uani 1 1 d . . . . .
H01E H 0.701800 0.309463 0.635190 0.061 Uiso 1 1 calc R U . . .
H01F H 0.693995 0.264579 0.560638 0.061 Uiso 1 1 calc R U . . .
H01G H 0.686357 0.173127 0.608328 0.061 Uiso 1 1 calc R U . . .
C01H C 0.61892(14) 0.8715(5) 0.6858(3) 0.0502(14) Uani 1 1 d . . . . .
H01R H 0.602271 0.805255 0.666780 0.060 Uiso 1 1 calc R U . . .
C01I C 0.63763(18) 0.2923(6) 0.9214(3) 0.0516(14) Uani 1 1 d . . . . .
C01J C 0.64806(15) 0.4481(5) 0.5470(3) 0.0407(11) Uani 1 1 d . . . . .
H01H H 0.623575 0.480184 0.524515 0.061 Uiso 1 1 calc R U . . .
H01I H 0.657999 0.459311 0.516329 0.061 Uiso 1 1 calc R U . . .
H01J H 0.662712 0.493394 0.590163 0.061 Uiso 1 1 calc R U . . .
C01K C 0.72314(16) 0.6996(7) 0.7119(3) 0.0554(16) Uani 1 1 d . . . . .
C01L C 0.69212(15) 0.3644(5) 0.9176(3) 0.0467(13) Uani 1 1 d . . . . .
H01L H 0.705665 0.348854 0.965813 0.056 Uiso 1 1 calc R U . . .
C01M C 0.62936(15) 0.0964(5) 0.4992(3) 0.0445(12) Uani 1 1 d . . . . .
H01K H 0.638786 0.059598 0.545160 0.067 Uiso 1 1 calc R U . . .
H01M H 0.647680 0.093376 0.485523 0.067 Uiso 1 1 calc R U . . .
H01N H 0.608298 0.049743 0.465888 0.067 Uiso 1 1 calc R U . . .
C01N C 0.60362(15) 0.2910(6) 0.4300(3) 0.0460(13) Uani 1 1 d . . . . .
H01O H 0.584794 0.237658 0.395536 0.069 Uiso 1 1 calc R U . . .
H01P H 0.622632 0.300854 0.418438 0.069 Uiso 1 1 calc R U . . .
H01Q H 0.593600 0.372613 0.430156 0.069 Uiso 1 1 calc R U . . .
C01O C 0.61970(15) 0.9417(5) 0.7380(3) 0.0472(13) Uani 1 1 d . . . . .
C01P C 0.64407(18) 1.0395(6) 0.7643(4) 0.0591(17) Uani 1 1 d . . . . .
H01S H 0.644836 1.090350 0.799751 0.071 Uiso 1 1 calc R U . . .
C01R C 0.6658(2) 0.9904(7) 0.6886(5) 0.069(2) Uani 1 1 d . . . . .
H01T H 0.682016 1.005702 0.672152 0.083 Uiso 1 1 calc R U . . .
C01S C 0.64129(18) 0.8944(7) 0.6607(4) 0.0642(18) Uani 1 1 d . . . . .
H01U H 0.640118 0.845079 0.624312 0.077 Uiso 1 1 calc R U . . .
C01T C 0.66681(18) 1.0633(6) 0.7399(4) 0.067(2) Uani 1 1 d . . . . .
H01V H 0.683284 1.130174 0.758307 0.080 Uiso 1 1 calc R U . . .
C01W C 0.59482(18) 0.9126(7) 0.7666(4) 0.0647(18) Uani 1 1 d . . . . .
H01W H 0.570048 0.911569 0.728644 0.097 Uiso 1 1 calc R U . . .
H01X H 0.597544 0.976390 0.800140 0.097 Uiso 1 1 calc R U . . .
H01Y H 0.600928 0.831181 0.789154 0.097 Uiso 1 1 calc R U . . .
F1 F 0.76174(14) 0.2866(7) 0.9221(3) 0.128(2) Uani 1 1 d . . . . .
F2 F 0.76290(12) 0.4120(6) 0.9885(3) 0.1093(19) Uani 1 1 d . . . . .
F3 F 0.76452(13) 0.4549(8) 0.8896(4) 0.077(3) Uani 0.674(15) 1 d . . P A 2
F4 F 0.7604(3) 0.5420(15) 0.9355(9) 0.083(8) Uani 0.326(15) 1 d . . P A 1
C2 C 0.75022(18) 0.4068(9) 0.9214(4) 0.079(3) Uani 1 1 d . . . . .


_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
Tb1 O2 2.360(3) . ?
Tb1 O6 2.395(3) . ?
Tb1 O5 2.357(3) . ?
Tb1 O8 2.317(3) . ?
Tb1 O7 2.356(3) . ?
Tb1 O4 2.332(3) . ?
Tb1 O3 2.377(3) . ?
Tb1 N2 2.505(4) . ?
O2 N4 1.297(5) . ?
O6 C00V 1.262(5) . ?
F004 C014 1.325(6) . ?
O5 C00Y 1.239(6) . ?
O8 C00T 1.253(6) . ?
O7 C017 1.254(6) . ?
O4 C012 1.252(6) . ?
O3 C011 1.242(6) . ?
F00A C01E 1.316(6) . ?
F00B C014 1.328(7) . ?
F00C C015 1.261(6) . ?
N2 C00R 1.333(6) . ?
N2 C00Z 1.370(5) . ?
F00E C01K 1.313(7) . ?
F00F C01E 1.326(6) . ?
F00G C01E 1.334(7) . ?
F00H C01I 1.319(7) . ?
O1 N3 1.263(5) . ?
N3 C00W 1.354(6) . ?
N3 C016 1.516(6) . ?
N1 C00R 1.360(6) . ?
N1 C00X 1.372(6) . ?
N1 C01B 1.465(6) . ?
F00L C01I 1.319(7) . ?
N4 C00W 1.330(6) . ?
N4 C01A 1.499(6) . ?
F00N C01I 1.339(7) . ?
F00O C014 1.327(7) . ?
F00Q C01K 1.315(7) . ?
C00R C00W 1.453(6) . ?
F00S C015 1.319(7) . ?
C00T C019 1.393(7) . ?
C00T C01K 1.521(7) . ?
C00U H00U 0.9500 . ?
C00U C00V 1.381(6) . ?
C00U C00Y 1.389(7) . ?
C00V C014 1.528(7) . ?
C00X H00X 0.9500 . ?
C00X C00Z 1.353(7) . ?
C00Y C015 1.550(7) . ?
C00Z H00Z 0.9500 . ?
C011 C01L 1.401(8) . ?
C011 C2 1.531(8) . ?
C012 C01I 1.533(8) . ?
C012 C01L 1.389(8) . ?
F013 C015 1.294(7) . ?
C016 C01A 1.568(7) . ?
C016 C01M 1.534(7) . ?
C016 C01N 1.520(7) . ?
C017 C019 1.395(7) . ?
C017 C01E 1.523(7) . ?
C019 H019 0.9500 . ?
C01A C01G 1.528(6) . ?
C01A C01J 1.526(7) . ?
C01B H01A 0.9900 . ?
C01B H01B 0.9900 . ?
C01B C01C 1.510(6) . ?
C01C C01C 1.522(9) 5_656 ?
C01C H01C 0.9900 . ?
C01C H01D 0.9900 . ?
F01D C01K 1.286(8) . ?
C01G H01E 0.9800 . ?
C01G H01F 0.9800 . ?
C01G H01G 0.9800 . ?
C01H H01R 0.9500 . ?
C01H C01O 1.376(9) . ?
C01H C01S 1.359(9) . ?
C01J H01H 0.9800 . ?
C01J H01I 0.9800 . ?
C01J H01J 0.9800 . ?
C01L H01L 0.9500 . ?
C01M H01K 0.9800 . ?
C01M H01M 0.9800 . ?
C01M H01N 0.9800 . ?
C01N H01O 0.9800 . ?
C01N H01P 0.9800 . ?
C01N H01Q 0.9800 . ?
C01O C01P 1.395(9) . ?
C01O C01W 1.528(8) . ?
C01P H01S 0.9500 . ?
C01P C01T 1.363(10) . ?
C01R H01T 0.9500 . ?
C01R C01S 1.387(11) . ?
C01R C01T 1.372(12) . ?
C01S H01U 0.9500 . ?
C01T H01V 0.9500 . ?
C01W H01W 0.9800 . ?
C01W H01X 0.9800 . ?
C01W H01Y 0.9800 . ?
F1 C2 1.383(10) . ?
F2 C2 1.316(8) . ?
F3 C2 1.261(11) . ?
F4 C2 1.508(18) . ?

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
O2 Tb1 O6 81.27(11) . . ?
O2 Tb1 O3 76.04(11) . . ?
O2 Tb1 N2 70.76(11) . . ?
O6 Tb1 N2 74.28(12) . . ?
O5 Tb1 O2 141.78(10) . . ?
O5 Tb1 O6 72.00(11) . . ?
O5 Tb1 O3 138.56(11) . . ?
O5 Tb1 N2 75.93(11) . . ?
O8 Tb1 O2 76.98(11) . . ?
O8 Tb1 O6 75.57(11) . . ?
O8 Tb1 O5 120.14(12) . . ?
O8 Tb1 O7 73.41(11) . . ?
O8 Tb1 O4 144.06(11) . . ?
O8 Tb1 O3 75.92(12) . . ?
O8 Tb1 N2 138.45(11) . . ?
O7 Tb1 O2 142.13(10) . . ?
O7 Tb1 O6 112.89(11) . . ?
O7 Tb1 O5 74.98(11) . . ?
O7 Tb1 O3 74.28(12) . . ?
O7 Tb1 N2 145.65(11) . . ?
O4 Tb1 O2 108.85(12) . . ?
O4 Tb1 O6 139.82(11) . . ?
O4 Tb1 O5 77.88(12) . . ?
O4 Tb1 O7 83.32(12) . . ?
O4 Tb1 O3 71.56(12) . . ?
O4 Tb1 N2 73.05(12) . . ?
O3 Tb1 O6 146.79(11) . . ?
O3 Tb1 N2 119.09(13) . . ?
N4 O2 Tb1 126.8(2) . . ?
C00V O6 Tb1 133.3(3) . . ?
C00Y O5 Tb1 134.3(3) . . ?
C00T O8 Tb1 133.2(3) . . ?
C017 O7 Tb1 131.2(3) . . ?
C012 O4 Tb1 136.2(3) . . ?
C011 O3 Tb1 132.9(3) . . ?
C00R N2 Tb1 129.5(3) . . ?
C00R N2 C00Z 105.8(4) . . ?
C00Z N2 Tb1 124.2(3) . . ?
O1 N3 C00W 125.8(4) . . ?
O1 N3 C016 122.6(4) . . ?
C00W N3 C016 111.5(4) . . ?
C00R N1 C00X 106.7(4) . . ?
C00R N1 C01B 130.9(4) . . ?
C00X N1 C01B 122.2(4) . . ?
O2 N4 C00W 126.3(4) . . ?
O2 N4 C01A 120.1(3) . . ?
C00W N4 C01A 113.2(4) . . ?
N2 C00R N1 110.7(4) . . ?
N2 C00R C00W 122.3(4) . . ?
N1 C00R C00W 126.9(4) . . ?
O8 C00T C019 127.1(4) . . ?
O8 C00T C01K 114.1(4) . . ?
C019 C00T C01K 118.8(4) . . ?
C00V C00U H00U 119.6 . . ?
C00V C00U C00Y 120.7(4) . . ?
C00Y C00U H00U 119.6 . . ?
O6 C00V C00U 128.2(4) . . ?
O6 C00V C014 113.8(4) . . ?
C00U C00V C014 118.0(4) . . ?
N3 C00W C00R 127.6(4) . . ?
N4 C00W N3 109.6(4) . . ?
N4 C00W C00R 122.8(4) . . ?
N1 C00X H00X 126.6 . . ?
C00Z C00X N1 106.8(4) . . ?
C00Z C00X H00X 126.6 . . ?
O5 C00Y C00U 128.8(4) . . ?
O5 C00Y C015 114.3(4) . . ?
C00U C00Y C015 116.9(4) . . ?
N2 C00Z H00Z 125.1 . . ?
C00X C00Z N2 109.9(4) . . ?
C00X C00Z H00Z 125.1 . . ?
O3 C011 C01L 128.1(5) . . ?
O3 C011 C2 114.3(5) . . ?
C01L C011 C2 117.6(5) . . ?
O4 C012 C01I 114.1(5) . . ?
O4 C012 C01L 126.9(5) . . ?
C01L C012 C01I 118.9(5) . . ?
F004 C014 F00B 106.4(5) . . ?
F004 C014 F00O 107.7(5) . . ?
F004 C014 C00V 114.3(4) . . ?
F00B C014 C00V 110.7(5) . . ?
F00O C014 F00B 106.9(5) . . ?
F00O C014 C00V 110.5(5) . . ?
F00C C015 F00S 105.0(5) . . ?
F00C C015 C00Y 114.5(4) . . ?
F00C C015 F013 112.4(6) . . ?
F00S C015 C00Y 112.0(5) . . ?
F013 C015 F00S 101.9(6) . . ?
F013 C015 C00Y 110.2(5) . . ?
N3 C016 C01A 100.8(3) . . ?
N3 C016 C01M 105.3(4) . . ?
N3 C016 C01N 108.5(4) . . ?
C01M C016 C01A 114.6(4) . . ?
C01N C016 C01A 115.8(4) . . ?
C01N C016 C01M 110.6(4) . . ?
O7 C017 C019 128.0(4) . . ?
O7 C017 C01E 114.1(4) . . ?
C019 C017 C01E 117.9(4) . . ?
C00T C019 C017 121.5(4) . . ?
C00T C019 H019 119.3 . . ?
C017 C019 H019 119.3 . . ?
N4 C01A C016 101.3(3) . . ?
N4 C01A C01G 109.1(4) . . ?
N4 C01A C01J 107.3(4) . . ?
C01G C01A C016 115.0(4) . . ?
C01J C01A C016 114.4(4) . . ?
C01J C01A C01G 109.0(4) . . ?
N1 C01B H01A 109.4 . . ?
N1 C01B H01B 109.4 . . ?
N1 C01B C01C 111.4(4) . . ?
H01A C01B H01B 108.0 . . ?
C01C C01B H01A 109.4 . . ?
C01C C01B H01B 109.4 . . ?
C01B C01C C01C 110.9(5) . 5_656 ?
C01B C01C H01C 109.5 . . ?
C01B C01C H01D 109.5 . . ?
C01C C01C H01C 109.5 5_656 . ?
C01C C01C H01D 109.5 5_656 . ?
H01C C01C H01D 108.0 . . ?
F00A C01E F00F 107.3(5) . . ?
F00A C01E F00G 105.9(5) . . ?
F00A C01E C017 112.2(4) . . ?
F00F C01E F00G 107.0(5) . . ?
F00F C01E C017 114.0(4) . . ?
F00G C01E C017 110.1(5) . . ?
C01A C01G H01E 109.5 . . ?
C01A C01G H01F 109.5 . . ?
C01A C01G H01G 109.5 . . ?
H01E C01G H01F 109.5 . . ?
H01E C01G H01G 109.5 . . ?
H01F C01G H01G 109.5 . . ?
C01O C01H H01R 119.1 . . ?
C01S C01H H01R 119.1 . . ?
C01S C01H C01O 121.9(6) . . ?
F00H C01I F00L 106.8(5) . . ?
F00H C01I F00N 107.6(5) . . ?
F00H C01I C012 114.0(5) . . ?
F00L C01I F00N 107.6(6) . . ?
F00L C01I C012 111.5(5) . . ?
F00N C01I C012 109.1(5) . . ?
C01A C01J H01H 109.5 . . ?
C01A C01J H01I 109.5 . . ?
C01A C01J H01J 109.5 . . ?
H01H C01J H01I 109.5 . . ?
H01H C01J H01J 109.5 . . ?
H01I C01J H01J 109.5 . . ?
F00E C01K F00Q 106.7(6) . . ?
F00E C01K C00T 114.0(5) . . ?
F00Q C01K C00T 110.7(5) . . ?
F01D C01K F00E 106.9(5) . . ?
F01D C01K F00Q 108.0(6) . . ?
F01D C01K C00T 110.2(5) . . ?
C011 C01L H01L 119.9 . . ?
C012 C01L C011 120.1(5) . . ?
C012 C01L H01L 119.9 . . ?
C016 C01M H01K 109.5 . . ?
C016 C01M H01M 109.5 . . ?
C016 C01M H01N 109.5 . . ?
H01K C01M H01M 109.5 . . ?
H01K C01M H01N 109.5 . . ?
H01M C01M H01N 109.5 . . ?
C016 C01N H01O 109.5 . . ?
C016 C01N H01P 109.5 . . ?
C016 C01N H01Q 109.5 . . ?
H01O C01N H01P 109.5 . . ?
H01O C01N H01Q 109.5 . . ?
H01P C01N H01Q 109.5 . . ?
C01H C01O C01P 117.8(6) . . ?
C01H C01O C01W 120.9(6) . . ?
C01P C01O C01W 121.3(6) . . ?
C01O C01P H01S 119.4 . . ?
C01T C01P C01O 121.1(7) . . ?
C01T C01P H01S 119.4 . . ?
C01S C01R H01T 120.0 . . ?
C01T C01R H01T 120.0 . . ?
C01T C01R C01S 120.0(7) . . ?
C01H C01S C01R 119.4(8) . . ?
C01H C01S H01U 120.3 . . ?
C01R C01S H01U 120.3 . . ?
C01P C01T C01R 119.8(7) . . ?
C01P C01T H01V 120.1 . . ?
C01R C01T H01V 120.1 . . ?
C01O C01W H01W 109.5 . . ?
C01O C01W H01X 109.5 . . ?
C01O C01W H01Y 109.5 . . ?
H01W C01W H01X 109.5 . . ?
H01W C01W H01Y 109.5 . . ?
H01X C01W H01Y 109.5 . . ?
F1 C2 C011 105.2(7) . . ?
F1 C2 F4 146.6(8) . . ?
F2 C2 C011 112.0(6) . . ?
F2 C2 F1 94.8(6) . . ?
F2 C2 F4 78.9(9) . . ?
F3 C2 C011 115.7(6) . . ?
F3 C2 F1 96.8(7) . . ?
F3 C2 F2 125.5(8) . . ?
F4 C2 C011 107.6(7) . . ?

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
Tb1 O2 N4 C00W -47.7(6) . . . . ?
Tb1 O2 N4 C01A 125.6(3) . . . . ?
Tb1 O6 C00V C00U 10.6(8) . . . . ?
Tb1 O6 C00V C014 -169.9(3) . . . . ?
Tb1 O5 C00Y C00U -16.3(8) . . . . ?
Tb1 O5 C00Y C015 163.1(3) . . . . ?
Tb1 O8 C00T C019 -19.1(8) . . . . ?
Tb1 O8 C00T C01K 161.0(4) . . . . ?
Tb1 O7 C017 C019 17.1(7) . . . . ?
Tb1 O7 C017 C01E -161.5(3) . . . . ?
Tb1 O4 C012 C01I 174.8(4) . . . . ?
Tb1 O4 C012 C01L -7.9(8) . . . . ?
Tb1 O3 C011 C01L 18.6(9) . . . . ?
Tb1 O3 C011 C2 -161.8(5) . . . . ?
Tb1 N2 C00R N1 170.5(3) . . . . ?
Tb1 N2 C00R C00W -7.2(6) . . . . ?
Tb1 N2 C00Z C00X -171.1(3) . . . . ?
O2 N4 C00W N3 175.8(4) . . . . ?
O2 N4 C00W C00R -2.0(7) . . . . ?
O2 N4 C01A C016 172.8(4) . . . . ?
O2 N4 C01A C01G 51.1(5) . . . . ?
O2 N4 C01A C01J -66.9(5) . . . . ?
O6 C00V C014 F004 -179.1(5) . . . . ?
O6 C00V C014 F00B 60.7(6) . . . . ?
O6 C00V C014 F00O -57.5(6) . . . . ?
O5 C00Y C015 F00C 29.2(8) . . . . ?
O5 C00Y C015 F00S 148.6(5) . . . . ?
O5 C00Y C015 F013 -98.7(7) . . . . ?
O8 C00T C019 C017 -0.8(8) . . . . ?
O8 C00T C01K F00E 162.5(5) . . . . ?
O8 C00T C01K F00Q 42.2(8) . . . . ?
O8 C00T C01K F01D -77.2(7) . . . . ?
O7 C017 C019 C00T 1.4(8) . . . . ?
O7 C017 C01E F00A -55.3(6) . . . . ?
O7 C017 C01E F00F -177.5(5) . . . . ?
O7 C017 C01E F00G 62.3(6) . . . . ?
O4 C012 C01I F00H -166.2(5) . . . . ?
O4 C012 C01I F00L -45.2(7) . . . . ?
O4 C012 C01I F00N 73.4(6) . . . . ?
O4 C012 C01L C011 -7.7(9) . . . . ?
O3 C011 C01L C012 1.9(9) . . . . ?
O3 C011 C2 F1 -95.7(7) . . . . ?
O3 C011 C2 F2 162.6(7) . . . . ?
O3 C011 C2 F3 9.7(11) . . . . ?
O3 C011 C2 F4 77.8(10) . . . . ?
N2 C00R C00W N3 -148.1(5) . . . . ?
N2 C00R C00W N4 29.3(7) . . . . ?
O1 N3 C00W N4 -172.3(4) . . . . ?
O1 N3 C00W C00R 5.4(8) . . . . ?
O1 N3 C016 C01A 165.0(4) . . . . ?
O1 N3 C016 C01M -75.5(6) . . . . ?
O1 N3 C016 C01N 42.9(6) . . . . ?
N3 C016 C01A N4 17.1(4) . . . . ?
N3 C016 C01A C01G 134.6(4) . . . . ?
N3 C016 C01A C01J -98.0(4) . . . . ?
N1 C00R C00W N3 34.7(8) . . . . ?
N1 C00R C00W N4 -148.0(5) . . . . ?
N1 C00X C00Z N2 -0.7(6) . . . . ?
N1 C01B C01C C01C -174.8(5) . . . 5_656 ?
C00R N2 C00Z C00X 1.3(5) . . . . ?
C00R N1 C00X C00Z -0.1(5) . . . . ?
C00R N1 C01B C01C -114.7(5) . . . . ?
C00U C00V C014 F004 0.4(7) . . . . ?
C00U C00V C014 F00B -119.7(5) . . . . ?
C00U C00V C014 F00O 122.1(5) . . . . ?
C00U C00Y C015 F00C -151.4(6) . . . . ?
C00U C00Y C015 F00S -32.0(7) . . . . ?
C00U C00Y C015 F013 80.8(7) . . . . ?
C00V C00U C00Y O5 2.3(8) . . . . ?
C00V C00U C00Y C015 -177.1(5) . . . . ?
C00W N3 C016 C01A -18.0(5) . . . . ?
C00W N3 C016 C01M 101.5(5) . . . . ?
C00W N3 C016 C01N -140.0(4) . . . . ?
C00W N4 C01A C016 -13.0(5) . . . . ?
C00W N4 C01A C01G -134.7(4) . . . . ?
C00W N4 C01A C01J 107.3(4) . . . . ?
C00X N1 C00R N2 1.0(5) . . . . ?
C00X N1 C00R C00W 178.5(4) . . . . ?
C00X N1 C01B C01C 70.2(6) . . . . ?
C00Y C00U C00V O6 0.4(8) . . . . ?
C00Y C00U C00V C014 -179.1(5) . . . . ?
C00Z N2 C00R N1 -1.4(5) . . . . ?
C00Z N2 C00R C00W -179.1(4) . . . . ?
C016 N3 C00W N4 10.8(5) . . . . ?
C016 N3 C00W C00R -171.5(4) . . . . ?
C019 C00T C01K F00E -17.4(8) . . . . ?
C019 C00T C01K F00Q -137.7(6) . . . . ?
C019 C00T C01K F01D 102.9(7) . . . . ?
C019 C017 C01E F00A 126.0(5) . . . . ?
C019 C017 C01E F00F 3.7(7) . . . . ?
C019 C017 C01E F00G -116.4(5) . . . . ?
C01A N4 C00W N3 2.1(5) . . . . ?
C01A N4 C00W C00R -175.7(4) . . . . ?
C01B N1 C00R N2 -174.7(4) . . . . ?
C01B N1 C00R C00W 2.8(8) . . . . ?
C01B N1 C00X C00Z 176.0(4) . . . . ?
C01E C017 C019 C00T 180.0(5) . . . . ?
C01H C01O C01P C01T -1.2(9) . . . . ?
C01I C012 C01L C011 169.5(5) . . . . ?
C01K C00T C019 C017 179.1(5) . . . . ?
C01L C011 C2 F1 84.0(7) . . . . ?
C01L C011 C2 F2 -17.7(10) . . . . ?
C01L C011 C2 F3 -170.6(8) . . . . ?
C01L C011 C2 F4 -102.5(10) . . . . ?
C01L C012 C01I F00H 16.2(8) . . . . ?
C01L C012 C01I F00L 137.2(5) . . . . ?
C01L C012 C01I F00N -104.1(6) . . . . ?
C01M C016 C01A N4 -95.5(4) . . . . ?
C01M C016 C01A C01G 22.1(6) . . . . ?
C01M C016 C01A C01J 149.4(4) . . . . ?
C01N C016 C01A N4 133.9(4) . . . . ?
C01N C016 C01A C01G -108.5(5) . . . . ?
C01N C016 C01A C01J 18.8(6) . . . . ?
C01O C01H C01S C01R 0.5(9) . . . . ?
C01O C01P C01T C01R 0.1(10) . . . . ?
C01S C01H C01O C01P 0.9(9) . . . . ?
C01S C01H C01O C01W -178.7(6) . . . . ?
C01S C01R C01T C01P 1.3(10) . . . . ?
C01T C01R C01S C01H -1.6(10) . . . . ?
C01W C01O C01P C01T 178.4(6) . . . . ?
C2 C011 C01L C012 -177.8(6) . . . . ?

_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_1_sq_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2174078'
loop_
_audit_author_name
_audit_author_address
'xia chengcai'
;NAN JING UNIVERSITY
China
;
_audit_update_record             
;
2022-05-21 deposited with the CCDC.	2022-07-19 downloaded from the CCDC.
;
_audit_creation_date             2022-04-02
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.03.08 svn.r54f81f84 for OlexSys, GUI svn.r6487)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H42 Dy2 F36 N8 O16, 2(C7 H8)'
_chemical_formula_sum            'C68 H58 Dy2 F36 N8 O16'
_chemical_formula_weight         2252.22
_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'
F F 0.0171 0.0103 '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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   43.362(2)
_cell_length_b                   10.8235(5)
_cell_length_c                   22.3344(10)
_cell_angle_alpha                90
_cell_angle_beta                 119.897(3)
_cell_angle_gamma                90
_cell_volume                     9087.1(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9673
_cell_measurement_temperature    193
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.35
_shelx_estimated_absorpt_T_max   0.966
_shelx_estimated_absorpt_T_min   0.933
_exptl_absorpt_coefficient_mu    1.767
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark blue'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4424
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       56
_diffrn_reflns_limit_h_min       -56
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            41344
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.522
_diffrn_reflns_theta_min         2.091
_diffrn_ambient_temperature      193
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_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                8911
_reflns_number_total             10411
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5-alpha (Bourhis et al., 2015)'
_refine_diff_density_max         1.956
_refine_diff_density_min         -1.017
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     591
_refine_ls_number_reflns         10411
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0395
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0629P)²+22.7726P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1083
_refine_ls_wR_factor_ref         0.1148
_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
2. Uiso/Uaniso restraints and constraints
Uanis(F017) \\sim Ueq, Uanis(F01P) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C016(H01a,H01b), C019(H01c,H01d)
3.b Aromatic/amide H refined with riding coordinates:
 C00V(H00V), C00W(H00W), C012(H012), C014(H014), C015(H015), C01E(H01q),
 C01O(H01r), C01Q(H01s), C01T(H01T), C01U(H01U)
3.c Idealised Me refined as rotating group:
 C01B(H01e,H01f,H01g), C01D(H01h,H01i,H01j), C01H(H01k,H01l,H01m), C01M(H01n,
 H01o,H01p), C01V(H01v,H01w,H01x)
;
_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 0.63676(2) 0.48194(2) 0.73312(2) 0.03049(7) Uani 1 1 d . . . . .
O2 O 0.65422(6) 0.3407(2) 0.67604(12) 0.0342(5) Uani 1 1 d . . . . .
O8 O 0.67285(7) 0.5992(3) 0.70720(13) 0.0393(6) Uani 1 1 d . . . . .
O7 O 0.65835(7) 0.6443(3) 0.81313(13) 0.0380(6) Uani 1 1 d . . . . .
O6 O 0.59881(7) 0.5509(3) 0.61780(13) 0.0376(6) Uani 1 1 d . . . . .
O5 O 0.58625(7) 0.5715(3) 0.72841(13) 0.0395(6) Uani 1 1 d . . . . .
O3 O 0.69510(7) 0.4231(3) 0.81688(14) 0.0447(6) Uani 1 1 d . . . . .
O4 O 0.63376(8) 0.3796(3) 0.82109(13) 0.0442(7) Uani 1 1 d . . . . .
F009 F 0.51834(8) 0.6366(3) 0.47320(13) 0.0742(9) Uani 1 1 d . . . . .
N2 N 0.58997(8) 0.3192(3) 0.67751(15) 0.0353(7) Uani 1 1 d . . . . .
F00B F 0.66999(9) 0.8437(4) 0.89891(17) 0.0828(10) Uani 1 1 d . . . . .
N4 N 0.63482(8) 0.2981(3) 0.61376(15) 0.0329(6) Uani 1 1 d . . . . .
N3 N 0.58937(9) 0.2259(3) 0.51975(16) 0.0414(7) Uani 1 1 d . . . . .
F00E F 0.65912(11) 0.2899(4) 0.98831(16) 0.0917(12) Uani 1 1 d . . . . .
O1 O 0.55767(8) 0.1934(4) 0.47725(15) 0.0577(9) Uani 1 1 d . . . . .
F00G F 0.62768(14) 0.1791(3) 0.8981(2) 0.1079(15) Uani 1 1 d . . . . .
F00H F 0.72376(10) 0.8508(4) 0.92226(19) 0.0992(14) Uani 1 1 d . . . . .
F00I F 0.55368(11) 0.4961(4) 0.47969(16) 0.0936(14) Uani 1 1 d . . . . .
F00J F 0.70416(12) 0.6961(4) 0.95191(15) 0.0987(13) Uani 1 1 d . . . . .
F00K F 0.74283(10) 0.7909(5) 0.73690(19) 0.1019(14) Uani 1 1 d . . . . .
F00L F 0.60949(10) 0.3550(4) 0.90972(18) 0.0824(10) Uani 1 1 d . . . . .
N1 N 0.55931(8) 0.1561(3) 0.61840(16) 0.0359(7) Uani 1 1 d . . . . .
C00N C 0.60194(10) 0.2532(4) 0.58733(18) 0.0340(7) Uani 1 1 d . . . . .
C00O C 0.58364(9) 0.2424(3) 0.62634(17) 0.0324(7) Uani 1 1 d . . . . .
F00P F 0.54083(10) 0.6619(6) 0.7630(2) 0.134(2) Uani 1 1 d . . . . .
F00Q F 0.57090(11) 0.6804(5) 0.49563(18) 0.1110(16) Uani 1 1 d . . . . .
F00R F 0.70335(11) 0.7123(5) 0.64509(17) 0.1201(19) Uani 1 1 d . . . . .
C00S C 0.69829(10) 0.6713(4) 0.7427(2) 0.0422(9) Uani 1 1 d . . . . .
C00T C 0.56682(10) 0.5847(4) 0.58563(19) 0.0377(8) Uani 1 1 d . . . . .
C00U C 0.64736(10) 0.3087(4) 0.56219(19) 0.0380(8) Uani 1 1 d . . . . .
C00V C 0.54970(10) 0.1804(4) 0.6669(2) 0.0408(9) Uani 1 1 d . . . . .
H00V H 0.533031 0.135550 0.674202 0.049 Uiso 1 1 calc R U . . .
C00W C 0.56852(10) 0.2808(4) 0.70258(19) 0.0388(8) Uani 1 1 d . . . . .
H00W H 0.567047 0.318867 0.739409 0.047 Uiso 1 1 calc R U . . .
C00X C 0.65551(12) 0.3511(4) 0.8824(2) 0.0447(9) Uani 1 1 d . . . . .
F00Y F 0.76253(11) 0.4166(7) 0.9853(2) 0.147(2) Uani 1 1 d . . . . .
C00Z C 0.61829(11) 0.2313(4) 0.5007(2) 0.0434(9) Uani 1 1 d . . . . .
C010 C 0.68558(10) 0.7107(4) 0.83393(19) 0.0377(8) Uani 1 1 d . . . . .
C011 C 0.55622(10) 0.5983(4) 0.6814(2) 0.0421(9) Uani 1 1 d . . . . .
C012 C 0.70655(10) 0.7282(4) 0.8042(2) 0.0429(9) Uani 1 1 d . . . . .
H012 H 0.726911 0.779909 0.826390 0.051 Uiso 1 1 calc R U . . .
C013 C 0.70919(11) 0.3974(4) 0.8797(2) 0.0481(10) Uani 1 1 d . . . . .
C014 C 0.54428(10) 0.6086(4) 0.6112(2) 0.0440(9) Uani 1 1 d . . . . .
H014 H 0.520371 0.632323 0.580515 0.053 Uiso 1 1 calc R U . . .
C015 C 0.69195(13) 0.3628(5) 0.9157(2) 0.0535(11) Uani 1 1 d . . . . .
H015 H 0.705552 0.347128 0.963930 0.064 Uiso 1 1 calc R U . . .
C016 C 0.50699(10) 0.0584(4) 0.5210(2) 0.0383(8) Uani 1 1 d . . . . .
H01A H 0.493479 0.075595 0.545074 0.046 Uiso 1 1 calc R U . . .
H01B H 0.503402 0.128685 0.489836 0.046 Uiso 1 1 calc R U . . .
F017 F 0.76308(11) 0.4614(6) 0.8918(3) 0.168(3) Uani 1 1 d . U . . .
C018 C 0.69629(13) 0.7770(5) 0.9020(2) 0.0524(11) Uani 1 1 d . . . . .
C019 C 0.54628(10) 0.0467(4) 0.5738(2) 0.0384(8) Uani 1 1 d . . . . .
H01C H 0.550101 -0.027534 0.602603 0.046 Uiso 1 1 calc R U . . .
H01D H 0.559983 0.036104 0.549588 0.046 Uiso 1 1 calc R U . . .
C01A C 0.61971(13) 0.9432(5) 0.7384(3) 0.0606(13) Uani 1 1 d . . . . .
C01B C 0.64747(13) 0.4458(4) 0.5470(2) 0.0504(10) Uani 1 1 d . . . . .
H01E H 0.623069 0.477577 0.524598 0.076 Uiso 1 1 calc R U . . .
H01F H 0.657337 0.457599 0.516359 0.076 Uiso 1 1 calc R U . . .
H01G H 0.662080 0.490481 0.590350 0.076 Uiso 1 1 calc R U . . .
C01C C 0.63793(16) 0.2938(5) 0.9207(2) 0.0602(13) Uani 1 1 d . . . . .
C01D C 0.68498(11) 0.2575(5) 0.5945(2) 0.0519(11) Uani 1 1 d . . . . .
H01H H 0.700958 0.307930 0.634591 0.078 Uiso 1 1 calc R U . . .
H01I H 0.692966 0.259580 0.560493 0.078 Uiso 1 1 calc R U . . .
H01J H 0.685247 0.172092 0.609307 0.078 Uiso 1 1 calc R U . . .
C01E C 0.61870(14) 0.8715(5) 0.6865(3) 0.0657(14) Uani 1 1 d . . . . .
H01Q H 0.602145 0.805346 0.668390 0.079 Uiso 1 1 calc R U . . .
C01F C 0.55209(13) 0.6017(5) 0.5074(2) 0.0557(12) Uani 1 1 d . . . . .
F01G F 0.76160(12) 0.2858(6) 0.9219(3) 0.139(2) Uani 1 1 d . . . . .
C01H C 0.60307(14) 0.2915(5) 0.4300(2) 0.0580(12) Uani 1 1 d . . . . .
H01K H 0.585517 0.236178 0.394796 0.087 Uiso 1 1 calc R U . . .
H01L H 0.622309 0.307443 0.420070 0.087 Uiso 1 1 calc R U . . .
H01M H 0.591588 0.369682 0.429724 0.087 Uiso 1 1 calc R U . . .
F01I F 0.74244(15) 0.6017(5) 0.7215(4) 0.154(2) Uani 1 1 d . . . . .
C01J C 0.52887(12) 0.6210(6) 0.7051(3) 0.0619(14) Uani 1 1 d . . . . .
F01K F 0.50436(14) 0.6996(7) 0.6659(3) 0.171(3) Uani 1 1 d . . . . .
C01L C 0.72242(14) 0.6933(6) 0.7117(3) 0.0682(16) Uani 1 1 d . . . . .
C01M C 0.62868(14) 0.0978(5) 0.4986(3) 0.0589(12) Uani 1 1 d . . . . .
H01N H 0.636377 0.058773 0.543495 0.088 Uiso 1 1 calc R U . . .
H01O H 0.648208 0.095674 0.488477 0.088 Uiso 1 1 calc R U . . .
H01P H 0.608167 0.053057 0.462604 0.088 Uiso 1 1 calc R U . . .
C01O C 0.64430(18) 1.0399(6) 0.7643(4) 0.0785(18) Uani 1 1 d . . . . .
H01R H 0.645401 1.091650 0.799657 0.094 Uiso 1 1 calc R U . . .
F01P F 0.50904(18) 0.5266(6) 0.6932(4) 0.164(3) Uani 1 1 d . U . . .
C01Q C 0.66697(17) 1.0606(6) 0.7387(4) 0.0830(19) Uani 1 1 d . . . . .
H01S H 0.683493 1.126882 0.756574 0.100 Uiso 1 1 calc R U . . .
C01S C 0.74922(14) 0.3998(7) 0.9191(3) 0.0773(18) Uani 1 1 d . . . . .
C01T C 0.64102(18) 0.8928(7) 0.6601(3) 0.0819(18) Uani 1 1 d . . . . .
H01T H 0.639483 0.844137 0.623310 0.098 Uiso 1 1 calc R U . . .
C01U C 0.6660(2) 0.9885(7) 0.6892(5) 0.089(2) Uani 1 1 d . . . . .
H01U H 0.682448 1.002300 0.673498 0.106 Uiso 1 1 calc R U . . .
C01V C 0.59577(18) 0.9166(7) 0.7677(4) 0.090(2) Uani 1 1 d . . . . .
H01V H 0.570899 0.918592 0.730449 0.135 Uiso 1 1 calc R U . . .
H01W H 0.599487 0.979281 0.802318 0.135 Uiso 1 1 calc R U . . .
H01X H 0.601315 0.834763 0.789261 0.135 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 O2 2.345(3) . ?
Dy1 O8 2.302(3) . ?
Dy1 O7 2.343(3) . ?
Dy1 O6 2.382(3) . ?
Dy1 O5 2.349(3) . ?
Dy1 O3 2.364(3) . ?
Dy1 O4 2.315(3) . ?
Dy1 N2 2.500(3) . ?
O2 N4 1.299(4) . ?
O8 C00S 1.257(5) . ?
O7 C010 1.257(4) . ?
O6 C00T 1.257(4) . ?
O5 C011 1.232(5) . ?
O3 C013 1.250(5) . ?
O4 C00X 1.254(5) . ?
F009 C01F 1.324(5) . ?
N2 C00O 1.326(4) . ?
N2 C00W 1.368(5) . ?
F00B C018 1.322(6) . ?
N4 C00N 1.333(5) . ?
N4 C00U 1.503(4) . ?
N3 O1 1.270(4) . ?
N3 C00N 1.357(5) . ?
N3 C00Z 1.512(5) . ?
F00E C01C 1.320(6) . ?
F00G C01C 1.330(6) . ?
F00H C018 1.313(5) . ?
F00I C01F 1.319(6) . ?
F00J C018 1.321(6) . ?
F00K C01L 1.311(6) . ?
F00L C01C 1.311(6) . ?
N1 C00O 1.353(5) . ?
N1 C00V 1.366(5) . ?
N1 C019 1.467(5) . ?
C00N C00O 1.446(5) . ?
F00P C01J 1.211(6) . ?
F00Q C01F 1.294(6) . ?
F00R C01L 1.309(6) . ?
C00S C012 1.381(6) . ?
C00S C01L 1.533(6) . ?
C00T C014 1.380(6) . ?
C00T C01F 1.543(6) . ?
C00U C00Z 1.565(6) . ?
C00U C01B 1.522(6) . ?
C00U C01D 1.522(6) . ?
C00V H00V 0.9500 . ?
C00V C00W 1.354(5) . ?
C00W H00W 0.9500 . ?
C00X C015 1.376(6) . ?
C00X C01C 1.532(6) . ?
F00Y C01S 1.305(7) . ?
C00Z C01H 1.521(6) . ?
C00Z C01M 1.521(7) . ?
C010 C012 1.380(6) . ?
C010 C018 1.529(6) . ?
C011 C014 1.390(6) . ?
C011 C01J 1.541(6) . ?
C012 H012 0.9500 . ?
C013 C015 1.396(7) . ?
C013 C01S 1.505(7) . ?
C014 H014 0.9500 . ?
C015 H015 0.9500 . ?
C016 C016 1.510(7) 5_656 ?
C016 H01A 0.9900 . ?
C016 H01B 0.9900 . ?
C016 C019 1.519(5) . ?
F017 C01S 1.243(8) . ?
C019 H01C 0.9900 . ?
C019 H01D 0.9900 . ?
C01A C01E 1.376(8) . ?
C01A C01O 1.397(8) . ?
C01A C01V 1.505(8) . ?
C01B H01E 0.9800 . ?
C01B H01F 0.9800 . ?
C01B H01G 0.9800 . ?
C01D H01H 0.9800 . ?
C01D H01I 0.9800 . ?
C01D H01J 0.9800 . ?
C01E H01Q 0.9500 . ?
C01E C01T 1.382(9) . ?
F01G C01S 1.335(8) . ?
C01H H01K 0.9800 . ?
C01H H01L 0.9800 . ?
C01H H01M 0.9800 . ?
F01I C01L 1.263(8) . ?
C01J F01K 1.301(7) . ?
C01J F01P 1.276(7) . ?
C01M H01N 0.9800 . ?
C01M H01O 0.9800 . ?
C01M H01P 0.9800 . ?
C01O H01R 0.9500 . ?
C01O C01Q 1.379(10) . ?
C01Q H01S 0.9500 . ?
C01Q C01U 1.338(11) . ?
C01T H01T 0.9500 . ?
C01T C01U 1.402(11) . ?
C01U H01U 0.9500 . ?
C01V H01V 0.9800 . ?
C01V H01W 0.9800 . ?
C01V H01X 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
O2 Dy1 O6 81.54(9) . . ?
O2 Dy1 O5 142.31(9) . . ?
O2 Dy1 O3 75.29(9) . . ?
O2 Dy1 N2 70.87(9) . . ?
O8 Dy1 O2 77.21(10) . . ?
O8 Dy1 O7 73.43(9) . . ?
O8 Dy1 O6 75.23(9) . . ?
O8 Dy1 O5 119.78(11) . . ?
O8 Dy1 O3 75.76(10) . . ?
O8 Dy1 O4 144.11(9) . . ?
O8 Dy1 N2 138.48(9) . . ?
O7 Dy1 O2 142.09(9) . . ?
O7 Dy1 O6 112.81(10) . . ?
O7 Dy1 O5 74.57(9) . . ?
O7 Dy1 O3 74.65(10) . . ?
O7 Dy1 N2 145.52(10) . . ?
O6 Dy1 N2 74.44(10) . . ?
O5 Dy1 O6 72.31(9) . . ?
O5 Dy1 O3 138.84(9) . . ?
O5 Dy1 N2 76.18(10) . . ?
O3 Dy1 O6 146.12(9) . . ?
O3 Dy1 N2 119.11(11) . . ?
O4 Dy1 O2 108.61(10) . . ?
O4 Dy1 O7 83.21(10) . . ?
O4 Dy1 O6 140.09(9) . . ?
O4 Dy1 O5 77.89(10) . . ?
O4 Dy1 O3 71.94(10) . . ?
O4 Dy1 N2 73.11(10) . . ?
N4 O2 Dy1 126.9(2) . . ?
C00S O8 Dy1 132.6(2) . . ?
C010 O7 Dy1 131.0(2) . . ?
C00T O6 Dy1 132.8(2) . . ?
C011 O5 Dy1 134.5(3) . . ?
C013 O3 Dy1 132.8(3) . . ?
C00X O4 Dy1 135.6(3) . . ?
C00O N2 Dy1 129.6(2) . . ?
C00O N2 C00W 105.8(3) . . ?
C00W N2 Dy1 124.0(2) . . ?
O2 N4 C00N 125.6(3) . . ?
O2 N4 C00U 120.3(3) . . ?
C00N N4 C00U 113.8(3) . . ?
O1 N3 C00N 125.2(3) . . ?
O1 N3 C00Z 122.7(3) . . ?
C00N N3 C00Z 112.0(3) . . ?
C00O N1 C00V 106.8(3) . . ?
C00O N1 C019 131.1(3) . . ?
C00V N1 C019 121.8(3) . . ?
N4 C00N N3 108.7(3) . . ?
N4 C00N C00O 123.3(3) . . ?
N3 C00N C00O 128.0(3) . . ?
N2 C00O N1 111.0(3) . . ?
N2 C00O C00N 121.9(3) . . ?
N1 C00O C00N 127.1(3) . . ?
O8 C00S C012 127.9(4) . . ?
O8 C00S C01L 113.2(4) . . ?
C012 C00S C01L 118.9(4) . . ?
O6 C00T C014 128.7(4) . . ?
O6 C00T C01F 113.4(3) . . ?
C014 C00T C01F 117.9(4) . . ?
N4 C00U C00Z 101.0(3) . . ?
N4 C00U C01B 106.7(3) . . ?
N4 C00U C01D 108.7(3) . . ?
C01B C00U C00Z 114.7(4) . . ?
C01D C00U C00Z 115.2(4) . . ?
C01D C00U C01B 109.8(4) . . ?
N1 C00V H00V 126.6 . . ?
C00W C00V N1 106.8(3) . . ?
C00W C00V H00V 126.6 . . ?
N2 C00W H00W 125.2 . . ?
C00V C00W N2 109.6(3) . . ?
C00V C00W H00W 125.2 . . ?
O4 C00X C015 127.2(4) . . ?
O4 C00X C01C 113.4(4) . . ?
C015 C00X C01C 119.4(4) . . ?
N3 C00Z C00U 101.1(3) . . ?
N3 C00Z C01H 108.5(4) . . ?
N3 C00Z C01M 105.8(4) . . ?
C01H C00Z C00U 115.1(4) . . ?
C01M C00Z C00U 114.5(4) . . ?
C01M C00Z C01H 110.9(4) . . ?
O7 C010 C012 128.5(4) . . ?
O7 C010 C018 113.6(4) . . ?
C012 C010 C018 117.9(4) . . ?
O5 C011 C014 128.4(4) . . ?
O5 C011 C01J 114.4(4) . . ?
C014 C011 C01J 117.2(4) . . ?
C00S C012 H012 119.6 . . ?
C010 C012 C00S 120.8(4) . . ?
C010 C012 H012 119.6 . . ?
O3 C013 C015 127.2(4) . . ?
O3 C013 C01S 115.4(4) . . ?
C015 C013 C01S 117.4(4) . . ?
C00T C014 C011 120.7(4) . . ?
C00T C014 H014 119.7 . . ?
C011 C014 H014 119.7 . . ?
C00X C015 C013 120.9(4) . . ?
C00X C015 H015 119.6 . . ?
C013 C015 H015 119.6 . . ?
C016 C016 H01A 109.4 5_656 . ?
C016 C016 H01B 109.4 5_656 . ?
C016 C016 C019 111.1(4) 5_656 . ?
H01A C016 H01B 108.0 . . ?
C019 C016 H01A 109.4 . . ?
C019 C016 H01B 109.4 . . ?
F00B C018 C010 112.2(4) . . ?
F00H C018 F00B 107.3(4) . . ?
F00H C018 F00J 107.7(4) . . ?
F00H C018 C010 113.7(4) . . ?
F00J C018 F00B 105.0(4) . . ?
F00J C018 C010 110.5(4) . . ?
N1 C019 C016 111.3(3) . . ?
N1 C019 H01C 109.4 . . ?
N1 C019 H01D 109.4 . . ?
C016 C019 H01C 109.4 . . ?
C016 C019 H01D 109.4 . . ?
H01C C019 H01D 108.0 . . ?
C01E C01A C01O 117.9(6) . . ?
C01E C01A C01V 121.2(6) . . ?
C01O C01A C01V 120.8(6) . . ?
C00U C01B H01E 109.5 . . ?
C00U C01B H01F 109.5 . . ?
C00U C01B H01G 109.5 . . ?
H01E C01B H01F 109.5 . . ?
H01E C01B H01G 109.5 . . ?
H01F C01B H01G 109.5 . . ?
F00E C01C F00G 108.3(5) . . ?
F00E C01C C00X 113.3(5) . . ?
F00G C01C C00X 109.3(4) . . ?
F00L C01C F00E 106.5(4) . . ?
F00L C01C F00G 107.2(5) . . ?
F00L C01C C00X 112.0(4) . . ?
C00U C01D H01H 109.5 . . ?
C00U C01D H01I 109.5 . . ?
C00U C01D H01J 109.5 . . ?
H01H C01D H01I 109.5 . . ?
H01H C01D H01J 109.5 . . ?
H01I C01D H01J 109.5 . . ?
C01A C01E H01Q 119.0 . . ?
C01A C01E C01T 122.0(6) . . ?
C01T C01E H01Q 119.0 . . ?
F009 C01F C00T 113.7(4) . . ?
F00I C01F F009 106.1(4) . . ?
F00I C01F C00T 109.9(4) . . ?
F00Q C01F F009 108.8(4) . . ?
F00Q C01F F00I 106.8(5) . . ?
F00Q C01F C00T 111.2(4) . . ?
C00Z C01H H01K 109.5 . . ?
C00Z C01H H01L 109.5 . . ?
C00Z C01H H01M 109.5 . . ?
H01K C01H H01L 109.5 . . ?
H01K C01H H01M 109.5 . . ?
H01L C01H H01M 109.5 . . ?
F00P C01J C011 115.6(4) . . ?
F00P C01J F01K 104.6(6) . . ?
F00P C01J F01P 113.7(6) . . ?
F01K C01J C011 112.5(5) . . ?
F01P C01J C011 110.7(5) . . ?
F01P C01J F01K 98.2(6) . . ?
F00K C01L C00S 113.5(5) . . ?
F00R C01L F00K 105.7(5) . . ?
F00R C01L C00S 110.5(4) . . ?
F01I C01L F00K 107.4(5) . . ?
F01I C01L F00R 108.0(6) . . ?
F01I C01L C00S 111.4(5) . . ?
C00Z C01M H01N 109.5 . . ?
C00Z C01M H01O 109.5 . . ?
C00Z C01M H01P 109.5 . . ?
H01N C01M H01O 109.5 . . ?
H01N C01M H01P 109.5 . . ?
H01O C01M H01P 109.5 . . ?
C01A C01O H01R 119.8 . . ?
C01Q C01O C01A 120.3(7) . . ?
C01Q C01O H01R 119.8 . . ?
C01O C01Q H01S 119.6 . . ?
C01U C01Q C01O 120.9(7) . . ?
C01U C01Q H01S 119.6 . . ?
F00Y C01S C013 113.3(5) . . ?
F00Y C01S F01G 97.8(6) . . ?
F017 C01S F00Y 115.7(7) . . ?
F017 C01S C013 114.9(5) . . ?
F017 C01S F01G 103.7(6) . . ?
F01G C01S C013 109.3(6) . . ?
C01E C01T H01T 121.0 . . ?
C01E C01T C01U 118.0(7) . . ?
C01U C01T H01T 121.0 . . ?
C01Q C01U C01T 120.8(7) . . ?
C01Q C01U H01U 119.6 . . ?
C01T C01U H01U 119.6 . . ?
C01A C01V H01V 109.5 . . ?
C01A C01V H01W 109.5 . . ?
C01A C01V H01X 109.5 . . ?
H01V C01V H01W 109.5 . . ?
H01V C01V H01X 109.5 . . ?
H01W C01V H01X 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 O2 N4 C00N -48.0(5) . . . . ?
Dy1 O2 N4 C00U 125.6(3) . . . . ?
Dy1 O8 C00S C012 -19.2(7) . . . . ?
Dy1 O8 C00S C01L 159.7(3) . . . . ?
Dy1 O7 C010 C012 17.2(6) . . . . ?
Dy1 O7 C010 C018 -161.4(3) . . . . ?
Dy1 O6 C00T C014 9.9(7) . . . . ?
Dy1 O6 C00T C01F -170.7(3) . . . . ?
Dy1 O5 C011 C014 -16.1(7) . . . . ?
Dy1 O5 C011 C01J 163.1(3) . . . . ?
Dy1 O3 C013 C015 19.5(7) . . . . ?
Dy1 O3 C013 C01S -163.1(4) . . . . ?
Dy1 O4 C00X C015 -8.4(7) . . . . ?
Dy1 O4 C00X C01C 173.6(3) . . . . ?
Dy1 N2 C00O N1 170.8(2) . . . . ?
Dy1 N2 C00O C00N -7.9(5) . . . . ?
Dy1 N2 C00W C00V -171.3(3) . . . . ?
O2 N4 C00N N3 175.7(3) . . . . ?
O2 N4 C00N C00O -2.0(6) . . . . ?
O2 N4 C00U C00Z 173.0(3) . . . . ?
O2 N4 C00U C01B -66.9(4) . . . . ?
O2 N4 C00U C01D 51.5(5) . . . . ?
O8 C00S C012 C010 -1.0(7) . . . . ?
O8 C00S C01L F00K 162.8(5) . . . . ?
O8 C00S C01L F00R 44.3(7) . . . . ?
O8 C00S C01L F01I -75.8(6) . . . . ?
O7 C010 C012 C00S 1.6(7) . . . . ?
O7 C010 C018 F00B -55.2(5) . . . . ?
O7 C010 C018 F00H -177.1(4) . . . . ?
O7 C010 C018 F00J 61.6(5) . . . . ?
O6 C00T C014 C011 1.1(7) . . . . ?
O6 C00T C01F F009 179.6(4) . . . . ?
O6 C00T C01F F00I 60.9(5) . . . . ?
O6 C00T C01F F00Q -57.1(6) . . . . ?
O5 C011 C014 C00T 1.7(8) . . . . ?
O5 C011 C01J F00P 30.2(8) . . . . ?
O5 C011 C01J F01K 150.3(6) . . . . ?
O5 C011 C01J F01P -100.8(6) . . . . ?
O3 C013 C015 C00X 1.3(8) . . . . ?
O3 C013 C01S F00Y 157.0(6) . . . . ?
O3 C013 C01S F017 21.0(9) . . . . ?
O3 C013 C01S F01G -95.1(6) . . . . ?
O4 C00X C015 C013 -7.3(8) . . . . ?
O4 C00X C01C F00E -165.4(4) . . . . ?
O4 C00X C01C F00G 73.7(6) . . . . ?
O4 C00X C01C F00L -44.9(6) . . . . ?
N4 C00N C00O N2 29.6(6) . . . . ?
N4 C00N C00O N1 -148.8(4) . . . . ?
N4 C00U C00Z N3 16.9(4) . . . . ?
N4 C00U C00Z C01H 133.5(4) . . . . ?
N4 C00U C00Z C01M -96.3(4) . . . . ?
N3 C00N C00O N2 -147.6(4) . . . . ?
N3 C00N C00O N1 33.9(7) . . . . ?
O1 N3 C00N N4 -172.4(4) . . . . ?
O1 N3 C00N C00O 5.2(7) . . . . ?
O1 N3 C00Z C00U 165.2(4) . . . . ?
O1 N3 C00Z C01H 43.8(6) . . . . ?
O1 N3 C00Z C01M -75.2(5) . . . . ?
N1 C00V C00W N2 -0.5(5) . . . . ?
C00N N4 C00U C00Z -12.7(4) . . . . ?
C00N N4 C00U C01B 107.4(4) . . . . ?
C00N N4 C00U C01D -134.2(4) . . . . ?
C00N N3 C00Z C00U -18.1(5) . . . . ?
C00N N3 C00Z C01H -139.5(4) . . . . ?
C00N N3 C00Z C01M 101.5(4) . . . . ?
C00O N2 C00W C00V 0.7(5) . . . . ?
C00O N1 C00V C00W 0.1(5) . . . . ?
C00O N1 C019 C016 -115.8(4) . . . . ?
C00U N4 C00N N3 1.8(5) . . . . ?
C00U N4 C00N C00O -175.9(4) . . . . ?
C00V N1 C00O N2 0.4(4) . . . . ?
C00V N1 C00O C00N 179.0(4) . . . . ?
C00V N1 C019 C016 70.9(5) . . . . ?
C00W N2 C00O N1 -0.6(4) . . . . ?
C00W N2 C00O C00N -179.3(4) . . . . ?
C00Z N3 C00N N4 11.0(5) . . . . ?
C00Z N3 C00N C00O -171.4(4) . . . . ?
C012 C00S C01L F00K -18.1(8) . . . . ?
C012 C00S C01L F00R -136.6(5) . . . . ?
C012 C00S C01L F01I 103.3(6) . . . . ?
C012 C010 C018 F00B 126.1(5) . . . . ?
C012 C010 C018 F00H 4.1(6) . . . . ?
C012 C010 C018 F00J -117.1(5) . . . . ?
C014 C00T C01F F009 -0.9(7) . . . . ?
C014 C00T C01F F00I -119.7(5) . . . . ?
C014 C00T C01F F00Q 122.3(5) . . . . ?
C014 C011 C01J F00P -150.5(6) . . . . ?
C014 C011 C01J F01K -30.4(7) . . . . ?
C014 C011 C01J F01P 78.4(7) . . . . ?
C015 C00X C01C F00E 16.5(7) . . . . ?
C015 C00X C01C F00G -104.5(6) . . . . ?
C015 C00X C01C F00L 136.9(5) . . . . ?
C015 C013 C01S F00Y -25.4(9) . . . . ?
C015 C013 C01S F017 -161.4(6) . . . . ?
C015 C013 C01S F01G 82.6(6) . . . . ?
C016 C016 C019 N1 -175.5(4) 5_656 . . . ?
C018 C010 C012 C00S -179.8(4) . . . . ?
C019 N1 C00O N2 -173.7(4) . . . . ?
C019 N1 C00O C00N 4.9(7) . . . . ?
C019 N1 C00V C00W 174.8(3) . . . . ?
C01A C01E C01T C01U 2.0(8) . . . . ?
C01A C01O C01Q C01U -0.3(10) . . . . ?
C01B C00U C00Z N3 -97.4(4) . . . . ?
C01B C00U C00Z C01H 19.2(5) . . . . ?
C01B C00U C00Z C01M 149.4(4) . . . . ?
C01C C00X C015 C013 170.5(4) . . . . ?
C01D C00U C00Z N3 133.7(4) . . . . ?
C01D C00U C00Z C01H -109.7(4) . . . . ?
C01D C00U C00Z C01M 20.5(5) . . . . ?
C01E C01A C01O C01Q -0.8(9) . . . . ?
C01E C01T C01U C01Q -3.2(9) . . . . ?
C01F C00T C014 C011 -178.3(4) . . . . ?
C01J C011 C014 C00T -177.4(4) . . . . ?
C01L C00S C012 C010 -179.9(5) . . . . ?
C01O C01A C01E C01T 0.0(8) . . . . ?
C01O C01Q C01U C01T 2.4(10) . . . . ?
C01S C013 C015 C00X -176.0(5) . . . . ?
C01V C01A C01E C01T -178.6(5) . . . . ?
C01V C01A C01O C01Q 177.7(6) . . . . ?

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
