# 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. 
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#######################################################################

data_2_sq_s_sq_s
_database_code_depnum_ccdc_archive 'CCDC 2165948'
loop_
_audit_author_name
_audit_author_address
'xiaonuan Zhang'
; Jiangxi University of Science and Technology
China
;
_audit_update_record             
;
2022-04-12 deposited with the CCDC.	2022-09-19 downloaded from the CCDC.
;
_audit_creation_date             2022-04-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H6 Gd O8, C2 H8 N'
_chemical_formula_sum            'C18 H14 Gd N O8'
_chemical_formula_weight         529.55
_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 0.0030 0.0020 '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 -0.1650 3.9040 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           152
_space_group_name_H-M_alt        'P 31 2 1'
_space_group_name_Hall           'P 31 2"'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'y, x, -z'
'-x, -x+y, -z+1/3'
'x-y, -y, -z+2/3'

_cell_length_a                   13.7512(3)
_cell_length_b                   13.7512(3)
_cell_length_c                   22.9369(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3756.2(2)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    9964
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      27.424
_cell_measurement_theta_min      2.963
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.683
_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            colorless
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             1542
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            27638
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.996
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         2.963
_diffrn_ambient_temperature      180.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.765
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                3942
_reflns_number_total             4419
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.947
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.093
_refine_ls_abs_structure_details 
;
 Flack x determined using 1601 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.001(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         4419
_refine_ls_number_restraints     52
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0245
_refine_ls_restrained_S_all      1.131
_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)+(0.0193P)²+11.2642P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0568
_refine_ls_wR_factor_ref         0.0587
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H63b-H65b
 2.5 with sigma of 0.02
 H63a-H65b
 2.5 with sigma of 0.02
 H63a-H65c
 2.5 with sigma of 0.02
 C65-N2
 1.7 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(O5) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C8) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C65) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O2) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(C17) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N2) \\sim Ueq, Uanis(C63) \\sim Ueq: with sigma of 0.02 and sigma for
terminal atoms of 0.04
Uanis(C2) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
4.a Secondary CH2 refined with riding coordinates:
 N2(H2a,H2b)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C11(H11), C12(H12), C17(H17), C18(H18)
4.c Idealised Me refined as rotating group:
 C63(H63a,H63b,H63c), C65(H65a,H65b,H65c)
;
_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
Gd1 Gd -0.02895(3) 0.30453(3) 0.57687(2) 0.00742(9) Uani 1 1 d . . . . .
O1 O 0.0808(4) 0.4783(4) 0.61850(19) 0.0163(13) Uani 1 1 d . . . . .
O2 O 0.6007(6) 0.7248(6) 0.8407(3) 0.0502(19) Uani 1 1 d . U . . .
O3 O 0.9022(5) 1.1780(4) 0.70378(19) 0.0210(12) Uani 1 1 d . . . . .
O4 O 0.2324(5) 0.8134(4) 0.49178(19) 0.0181(11) Uani 1 1 d . . . . .
O5 O 0.4138(5) 0.9250(6) 0.4910(3) 0.0479(18) Uani 1 1 d . U . . .
O6 O 0.7833(5) 0.8152(4) 0.8322(2) 0.0204(13) Uani 1 1 d . . . . .
O7 O 0.1670(5) 0.4890(4) 0.7030(2) 0.0190(12) Uani 1 1 d . . . . .
O11 O 0.8546(4) 1.1194(4) 0.6125(2) 0.0180(12) Uani 1 1 d . . . . .
C1 C 0.6888(7) 0.7917(7) 0.8142(3) 0.0215(19) Uani 1 1 d . . . . .
C2 C 0.6754(7) 0.8465(7) 0.7600(3) 0.0225(19) Uani 1 1 d . U . . .
C3 C 0.7659(6) 0.9495(6) 0.7402(3) 0.0211(19) Uani 1 1 d . . . . .
H3 H 0.833915 0.986944 0.761732 0.025 Uiso 1 1 calc R . . . .
C4 C 0.8431(6) 1.1050(6) 0.6668(3) 0.0159(17) Uani 1 1 d . . . . .
C7 C 0.3284(7) 0.8432(7) 0.5128(3) 0.0183(18) Uani 1 1 d . . . . .
C8 C 0.4365(8) 0.8330(7) 0.5959(3) 0.0230(18) Uani 1 1 d . U . . .
H8 H 0.497345 0.902001 0.582334 0.028 Uiso 1 1 calc R . . . .
C9 C 0.3376(7) 0.7854(7) 0.5649(3) 0.0216(19) Uani 1 1 d . . . . .
C10 C 0.4525(7) 0.7851(7) 0.6465(3) 0.0227(19) Uani 1 1 d . . . . .
C11 C 0.2494(6) 0.6855(6) 0.5843(3) 0.0153(16) Uani 1 1 d . . . . .
H11 H 0.180439 0.650850 0.563538 0.018 Uiso 1 1 calc R . . . .
C12 C 0.3594(6) 0.6833(6) 0.6649(3) 0.0198(19) Uani 1 1 d . . . . .
H12 H 0.364755 0.647465 0.699199 0.024 Uiso 1 1 calc R . . . .
C13 C 0.1620(6) 0.5254(6) 0.6534(3) 0.0133(16) Uani 1 1 d . . . . .
C15 C 0.7532(6) 0.9950(6) 0.6885(3) 0.0170(17) Uani 1 1 d . . . . .
C16 C 0.5607(6) 0.8401(6) 0.6785(3) 0.0208(19) Uani 1 1 d . . . . .
C17 C 0.6526(7) 0.9400(7) 0.6581(3) 0.0182(17) Uani 1 1 d . U . . .
H17 H 0.645808 0.970971 0.622312 0.022 Uiso 1 1 calc R . . . .
C18 C 0.5737(8) 0.7931(8) 0.7300(3) 0.0265(17) Uani 1 1 d . . . . .
H18 H 0.513211 0.724813 0.744501 0.032 Uiso 1 1 calc R . . . .
C32 C 0.2609(6) 0.6355(6) 0.6338(3) 0.0151(16) Uani 1 1 d . . . . .
N2 N 0.525(2) 0.597(2) 0.5814(9) 0.261(12) Uani 1 1 d D U . . .
H2A H 0.569943 0.565569 0.582786 0.313 Uiso 1 1 calc R . . . .
H2B H 0.519905 0.620566 0.617635 0.313 Uiso 1 1 calc R . . . .
C63 C 0.4071(19) 0.5131(17) 0.5560(9) 0.190(11) Uani 1 1 d . U . . .
H63A H 0.412780 0.507470 0.513703 0.285 Uiso 1 1 calc DGR . . . .
H63B H 0.354975 0.540194 0.564715 0.285 Uiso 1 1 calc DGR . . . .
H63C H 0.379363 0.438932 0.573715 0.285 Uiso 1 1 calc GR . . . .
C65 C 0.5733(19) 0.7043(16) 0.5311(9) 0.197(10) Uani 1 1 d D U . . .
H65A H 0.635499 0.772515 0.548024 0.296 Uiso 1 1 calc GR . . . .
H65B H 0.512246 0.718238 0.520574 0.296 Uiso 1 1 calc DGR . . . .
H65C H 0.599432 0.683200 0.496148 0.296 Uiso 1 1 calc DGR . . . .


_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 O1 2.301(4) . ?
Gd1 O2 2.434(5) 3_564 ?
Gd1 O3 2.311(4) 5_656 ?
Gd1 O4 2.452(4) 4_456 ?
Gd1 O5 2.456(5) 4_456 ?
Gd1 O6 2.524(5) 3_564 ?
Gd1 O7 2.371(5) 5_556 ?
Gd1 O11 2.374(5) 1_445 ?
Gd1 C1 2.825(8) 3_564 ?
Gd1 C7 2.829(8) 4_456 ?
O1 C13 1.259(8) . ?
O2 C1 1.253(10) . ?
O3 C4 1.254(8) . ?
O4 C7 1.265(9) . ?
O5 C7 1.255(10) . ?
O6 C1 1.243(9) . ?
O7 C13 1.258(8) . ?
O11 C4 1.259(8) . ?
C1 C2 1.511(10) . ?
C2 C3 1.414(11) . ?
C2 C18 1.393(12) . ?
C3 H3 0.9500 . ?
C3 C15 1.392(10) . ?
C4 C15 1.481(10) . ?
C7 C9 1.476(10) . ?
C8 H8 0.9500 . ?
C8 C9 1.376(11) . ?
C8 C10 1.405(10) . ?
C9 C11 1.375(11) . ?
C10 C12 1.409(11) . ?
C10 C16 1.482(9) . ?
C11 H11 0.9500 . ?
C11 C32 1.376(10) . ?
C12 H12 0.9500 . ?
C12 C32 1.373(10) . ?
C13 C32 1.512(10) . ?
C15 C17 1.388(10) . ?
C16 C17 1.404(10) . ?
C16 C18 1.400(9) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
N2 C63 1.56(3) . ?
N2 C65 1.726(13) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 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
O1 Gd1 O2 76.9(2) . 3_564 ?
O1 Gd1 O3 78.6(2) . 5_656 ?
O1 Gd1 O4 132.43(19) . 4_456 ?
O1 Gd1 O5 82.15(18) . 4_456 ?
O1 Gd1 O6 126.10(18) . 3_564 ?
O1 Gd1 O7 79.78(18) . 5_556 ?
O1 Gd1 O11 135.34(15) . 1_445 ?
O1 Gd1 C1 102.3(2) . 3_564 ?
O1 Gd1 C7 107.7(2) . 4_456 ?
O2 Gd1 O4 98.6(2) 3_564 4_456 ?
O2 Gd1 O5 71.1(2) 3_564 4_456 ?
O2 Gd1 O6 52.2(2) 3_564 3_564 ?
O2 Gd1 C1 26.2(2) 3_564 3_564 ?
O2 Gd1 C7 83.3(2) 3_564 4_456 ?
O3 Gd1 O2 84.8(2) 5_656 3_564 ?
O3 Gd1 O4 148.9(2) 5_656 4_456 ?
O3 Gd1 O5 152.0(2) 5_656 4_456 ?
O3 Gd1 O6 80.21(17) 5_656 3_564 ?
O3 Gd1 O7 117.21(16) 5_656 5_556 ?
O3 Gd1 O11 78.4(2) 5_656 1_445 ?
O3 Gd1 C1 83.5(2) 5_656 3_564 ?
O3 Gd1 C7 164.9(2) 5_656 4_456 ?
O4 Gd1 O5 52.7(2) 4_456 4_456 ?
O4 Gd1 O6 77.81(17) 4_456 3_564 ?
O4 Gd1 C1 86.33(19) 4_456 3_564 ?
O4 Gd1 C7 26.5(2) 4_456 4_456 ?
O5 Gd1 O6 95.3(2) 4_456 3_564 ?
O5 Gd1 C1 81.0(2) 4_456 3_564 ?
O5 Gd1 C7 26.3(2) 4_456 4_456 ?
O6 Gd1 C1 26.1(2) 3_564 3_564 ?
O6 Gd1 C7 85.1(2) 3_564 4_456 ?
O7 Gd1 O2 143.7(2) 5_556 3_564 ?
O7 Gd1 O4 77.43(17) 5_556 4_456 ?
O7 Gd1 O5 78.6(2) 5_556 4_456 ?
O7 Gd1 O6 152.73(19) 5_556 3_564 ?
O7 Gd1 O11 77.60(19) 5_556 1_445 ?
O7 Gd1 C1 159.0(2) 5_556 3_564 ?
O7 Gd1 C7 77.8(2) 5_556 4_456 ?
O11 Gd1 O2 137.64(19) 1_445 3_564 ?
O11 Gd1 O4 78.52(17) 1_445 4_456 ?
O11 Gd1 O5 129.2(2) 1_445 4_456 ?
O11 Gd1 O6 86.46(17) 1_445 3_564 ?
O11 Gd1 C1 112.4(2) 1_445 3_564 ?
O11 Gd1 C7 104.4(2) 1_445 4_456 ?
C1 Gd1 C7 81.7(2) 3_564 4_456 ?
C13 O1 Gd1 138.6(5) . . ?
C1 O2 Gd1 94.6(5) . 2_665 ?
C4 O3 Gd1 169.0(5) . 5_666 ?
C7 O4 Gd1 93.6(4) . 4_566 ?
C7 O5 Gd1 93.7(5) . 4_566 ?
C1 O6 Gd1 90.6(5) . 2_665 ?
C13 O7 Gd1 130.4(5) . 5_556 ?
C4 O11 Gd1 118.3(4) . 1_665 ?
O2 C1 Gd1 59.2(4) . 2_665 ?
O2 C1 C2 116.8(7) . . ?
O6 C1 Gd1 63.3(4) . 2_665 ?
O6 C1 O2 122.1(7) . . ?
O6 C1 C2 121.1(7) . . ?
C2 C1 Gd1 173.7(6) . 2_665 ?
C3 C2 C1 119.9(7) . . ?
C18 C2 C1 118.9(7) . . ?
C18 C2 C3 121.2(7) . . ?
C2 C3 H3 120.7 . . ?
C15 C3 C2 118.6(7) . . ?
C15 C3 H3 120.7 . . ?
O3 C4 O11 124.3(6) . . ?
O3 C4 C15 117.8(6) . . ?
O11 C4 C15 117.9(6) . . ?
O4 C7 Gd1 59.9(4) . 4_566 ?
O4 C7 C9 119.4(7) . . ?
O5 C7 Gd1 60.0(4) . 4_566 ?
O5 C7 O4 119.7(7) . . ?
O5 C7 C9 120.8(7) . . ?
C9 C7 Gd1 172.5(6) . 4_566 ?
C9 C8 H8 118.2 . . ?
C9 C8 C10 123.5(8) . . ?
C10 C8 H8 118.2 . . ?
C8 C9 C7 119.5(7) . . ?
C11 C9 C7 122.0(7) . . ?
C11 C9 C8 118.5(7) . . ?
C8 C10 C12 115.9(7) . . ?
C8 C10 C16 121.5(7) . . ?
C12 C10 C16 122.7(6) . . ?
C9 C11 H11 119.9 . . ?
C9 C11 C32 120.1(7) . . ?
C32 C11 H11 119.9 . . ?
C10 C12 H12 119.7 . . ?
C32 C12 C10 120.6(7) . . ?
C32 C12 H12 119.7 . . ?
O1 C13 C32 116.6(6) . . ?
O7 C13 O1 125.6(7) . . ?
O7 C13 C32 117.8(6) . . ?
C3 C15 C4 121.1(7) . . ?
C17 C15 C3 119.9(7) . . ?
C17 C15 C4 118.9(6) . . ?
C17 C16 C10 121.1(6) . . ?
C18 C16 C10 120.6(7) . . ?
C18 C16 C17 118.2(7) . . ?
C15 C17 C16 122.0(7) . . ?
C15 C17 H17 119.0 . . ?
C16 C17 H17 119.0 . . ?
C2 C18 C16 120.0(8) . . ?
C2 C18 H18 120.0 . . ?
C16 C18 H18 120.0 . . ?
C11 C32 C13 118.4(6) . . ?
C12 C32 C11 121.5(7) . . ?
C12 C32 C13 120.2(6) . . ?
H2A N2 H2B 109.3 . . ?
C63 N2 H2A 111.5 . . ?
C63 N2 H2B 111.5 . . ?
C63 N2 C65 101.2(14) . . ?
C65 N2 H2A 111.5 . . ?
C65 N2 H2B 111.5 . . ?
N2 C63 H63A 109.5 . . ?
N2 C63 H63B 109.5 . . ?
N2 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
N2 C65 H65A 109.5 . . ?
N2 C65 H65B 109.5 . . ?
N2 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 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 O1 C13 O7 -51.3(11) . . . . ?
Gd1 O1 C13 C32 129.4(6) . . . . ?
Gd1 O2 C1 O6 -7.9(9) 2_665 . . . ?
Gd1 O2 C1 C2 174.4(6) 2_665 . . . ?
Gd1 O3 C4 O11 -2(4) 5_666 . . . ?
Gd1 O3 C4 C15 179(3) 5_666 . . . ?
Gd1 O4 C7 O5 -4.9(8) 4_566 . . . ?
Gd1 O4 C7 C9 171.3(7) 4_566 . . . ?
Gd1 O5 C7 O4 4.9(8) 4_566 . . . ?
Gd1 O5 C7 C9 -171.3(7) 4_566 . . . ?
Gd1 O6 C1 O2 7.6(9) 2_665 . . . ?
Gd1 O6 C1 C2 -174.8(7) 2_665 . . . ?
Gd1 O7 C13 O1 -6.3(12) 5_556 . . . ?
Gd1 O7 C13 C32 173.0(5) 5_556 . . . ?
Gd1 O11 C4 O3 -11.7(10) 1_665 . . . ?
Gd1 O11 C4 C15 167.6(5) 1_665 . . . ?
O1 C13 C32 C11 10.0(10) . . . . ?
O1 C13 C32 C12 -169.9(7) . . . . ?
O2 C1 C2 C3 156.7(8) . . . . ?
O2 C1 C2 C18 -24.2(12) . . . . ?
O3 C4 C15 C3 -33.1(11) . . . . ?
O3 C4 C15 C17 143.4(8) . . . . ?
O4 C7 C9 C8 -164.8(8) . . . . ?
O4 C7 C9 C11 14.2(12) . . . . ?
O5 C7 C9 C8 11.4(13) . . . . ?
O5 C7 C9 C11 -169.6(8) . . . . ?
O6 C1 C2 C3 -21.1(12) . . . . ?
O6 C1 C2 C18 158.0(8) . . . . ?
O7 C13 C32 C11 -169.4(7) . . . . ?
O7 C13 C32 C12 10.7(11) . . . . ?
O11 C4 C15 C3 147.5(7) . . . . ?
O11 C4 C15 C17 -36.0(11) . . . . ?
C1 C2 C3 C15 176.6(7) . . . . ?
C1 C2 C18 C16 -177.6(7) . . . . ?
C2 C3 C15 C4 177.4(8) . . . . ?
C2 C3 C15 C17 0.9(12) . . . . ?
C3 C2 C18 C16 1.5(13) . . . . ?
C3 C15 C17 C16 1.7(13) . . . . ?
C4 C15 C17 C16 -174.9(8) . . . . ?
C7 C9 C11 C32 -178.8(7) . . . . ?
C8 C9 C11 C32 0.3(12) . . . . ?
C8 C10 C12 C32 0.8(12) . . . . ?
C8 C10 C16 C17 -2.4(13) . . . . ?
C8 C10 C16 C18 177.8(8) . . . . ?
C9 C8 C10 C12 -0.4(13) . . . . ?
C9 C8 C10 C16 -179.7(8) . . . . ?
C9 C11 C32 C12 0.1(12) . . . . ?
C9 C11 C32 C13 -179.7(7) . . . . ?
C10 C8 C9 C7 178.9(8) . . . . ?
C10 C8 C9 C11 -0.1(13) . . . . ?
C10 C12 C32 C11 -0.7(12) . . . . ?
C10 C12 C32 C13 179.1(7) . . . . ?
C10 C16 C17 C15 177.5(8) . . . . ?
C10 C16 C18 C2 -179.1(8) . . . . ?
C12 C10 C16 C17 178.3(9) . . . . ?
C12 C10 C16 C18 -1.5(13) . . . . ?
C16 C10 C12 C32 -179.8(8) . . . . ?
C17 C16 C18 C2 1.0(12) . . . . ?
C18 C2 C3 C15 -2.5(13) . . . . ?
C18 C16 C17 C15 -2.7(13) . . . . ?

_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_d_sq_s_sq_s
_database_code_depnum_ccdc_archive 'CCDC 2165949'
loop_
_audit_author_name
_audit_author_address
'xiaonuan Zhang'
; Jiangxi University of Science and Technology
China
;
_audit_update_record             
;
2022-04-12 deposited with the CCDC.	2022-09-19 downloaded from the CCDC.
;
_audit_creation_date             2022-04-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H6 Dy O8, C2 H8 N'
_chemical_formula_sum            'C18 H14 Dy N O8'
_chemical_formula_weight         534.70
_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 0.0030 0.0020 '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 -0.1890 4.4100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           154
_space_group_name_H-M_alt        'P 32 2 1'
_space_group_name_Hall           'P 32 2"'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'y, x, -z'
'-x, -x+y, -z+2/3'
'x-y, -y, -z+1/3'

_cell_length_a                   13.7063(4)
_cell_length_b                   13.7063(4)
_cell_length_c                   22.8201(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3712.7(4)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    6467
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      2
_cell_measurement_theta_min      2.96
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.054
_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            colorless
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             1554
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            27375
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.972
_diffrn_ambient_temperature      180.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.765
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                3959
_reflns_number_total             4369
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'phi and omega scans'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.599
_refine_diff_density_min         -1.175
_refine_diff_density_rms         0.122
_refine_ls_abs_structure_details 
;
 Flack x determined using 1620 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.002(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         4369
_refine_ls_number_restraints     59
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0294
_refine_ls_restrained_S_all      1.471
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0196P)²+18.0915P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0683
_refine_ls_wR_factor_ref         0.0702
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H2C-C2
 0.85 with sigma of 0.01
 H2C-H2B
 2.5 with sigma of 0.02
 C2-N2
 1.54 with sigma of 0.01
3. Rigid bond restraints
 Dy1, O2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 O3, C6
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 Dy1, O3
 with sigma for 1-2 distances of 0.1 and sigma for 1-3 distances of 0.2
4. Uiso/Uaniso restraints and constraints
Uanis(C23) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N2) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(O2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C2) \\sim Ueq, Uanis(N2) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C1) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C13) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C1) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(O3) \\sim
Ueq, Uanis(C6) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of
0.002
Uanis(C2) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
5.a Secondary CH2 refined with riding coordinates:
 N2(H2D,H2E)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C10(H10), C13(H13), C14(H14), C15(H15), C16(H16)
5.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C23(H23A,H23B,H23C)
;
_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 -0.02903(3) 0.66615(4) 0.74365(2) 0.00691(10) Uani 1 1 d . U . . .
O1 O 0.0294(6) 0.8143(5) 0.6663(3) 0.0192(15) Uani 1 1 d . . . . .
O2 O 0.1222(6) 0.7230(6) 0.6749(3) 0.0341(15) Uani 1 1 d . U . . .
O3 O 0.5106(6) 0.9252(7) 0.3234(3) 0.0385(16) Uani 1 1 d . U . . .
O4 O 0.5830(6) 0.8149(5) 0.3249(2) 0.0176(13) Uani 1 1 d . . . . .
O5 O 0.3216(6) 0.4873(5) 0.5364(3) 0.0169(14) Uani 1 1 d . . . . .
O6 O 0.2659(5) 1.1217(5) 0.4461(2) 0.0147(14) Uani 1 1 d . . . . .
O7 O 0.2766(6) 1.1789(5) 0.5379(2) 0.0179(13) Uani 1 1 d . . . . .
O8 O 0.3981(5) 0.4771(4) 0.4514(2) 0.0142(15) Uani 1 1 d . . . . .
C1 C 0.3966(7) 0.8351(9) 0.4291(4) 0.0195(19) Uani 1 1 d . U . . .
H1 H 0.404531 0.904373 0.415704 0.023 Uiso 1 1 calc R . . . .
C4 C 0.4488(8) 0.7863(8) 0.3979(4) 0.019(2) Uani 1 1 d . . . . .
C6 C 0.5158(9) 0.8439(9) 0.3457(4) 0.0238(19) Uani 1 1 d . U . . .
C7 C 0.1028(8) 0.7924(8) 0.6484(4) 0.017(2) Uani 1 1 d . . . . .
C8 C 0.2622(8) 1.1064(7) 0.5006(4) 0.014(2) Uani 1 1 d . . . . .
C9 C 0.3640(8) 0.5245(7) 0.4868(4) 0.0125(19) Uani 1 1 d . . . . .
C10 C 0.2175(8) 0.7945(9) 0.5635(4) 0.023(2) Uani 1 1 d . . . . .
H10 H 0.208388 0.725345 0.577853 0.027 Uiso 1 1 calc R . . . .
C11 C 0.2792(8) 0.8403(8) 0.5124(4) 0.021(2) Uani 1 1 d . U . . .
C12 C 0.1695(9) 0.8465(8) 0.5939(4) 0.024(2) Uani 1 1 d . . . . .
C13 C 0.1832(8) 0.9500(8) 0.5735(4) 0.018(2) Uani 1 1 d . U . . .
H13 H 0.152331 0.987808 0.594842 0.022 Uiso 1 1 calc R . . . .
C14 C 0.2866(9) 0.9399(8) 0.4915(4) 0.018(2) Uani 1 1 d . . . . .
H14 H 0.323332 0.970175 0.455262 0.022 Uiso 1 1 calc R . . . .
C15 C 0.4364(8) 0.6848(7) 0.4171(4) 0.0140(19) Uani 1 1 d . . . . .
H15 H 0.469713 0.649400 0.395850 0.017 Uiso 1 1 calc R . . . .
C16 C 0.3236(8) 0.6833(8) 0.4988(4) 0.017(2) Uani 1 1 d . . . . .
H16 H 0.281967 0.647389 0.533162 0.021 Uiso 1 1 calc R . . . .
C17 C 0.3323(9) 0.7844(8) 0.4800(4) 0.021(2) Uani 1 1 d . . . . .
C18 C 0.2418(8) 0.9954(8) 0.5223(4) 0.016(2) Uani 1 1 d . . . . .
C19 C 0.3753(8) 0.6354(7) 0.4674(4) 0.0137(19) Uani 1 1 d . . . . .
C2 C 0.706(2) 0.134(2) 0.6365(12) 0.190(13) Uani 1 1 d D U . . .
H2A H 0.770056 0.198560 0.617535 0.284 Uiso 1 1 calc GR . . . .
H2B H 0.726165 0.077376 0.646586 0.284 Uiso 1 1 calc DGR . . . .
H2C H 0.685735 0.160052 0.672210 0.284 Uiso 1 1 calc DGR . . . .
C23 C 0.506(3) 0.105(2) 0.6081(12) 0.166(11) Uani 1 1 d . U . . .
H23A H 0.522039 0.145965 0.645404 0.249 Uiso 1 1 calc GR . . . .
H23B H 0.435175 0.033561 0.611339 0.249 Uiso 1 1 calc GR . . . .
H23C H 0.499638 0.150844 0.576928 0.249 Uiso 1 1 calc GR . . . .
N2 N 0.603(2) 0.0822(19) 0.5935(10) 0.185(10) Uani 1 1 d D U . . .
H2D H 0.628430 0.109021 0.556882 0.222 Uiso 1 1 calc R . . . .
H2E H 0.574079 0.006343 0.592580 0.222 Uiso 1 1 calc R . . . .


_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 O1 2.501(6) . ?
Dy1 O2 2.398(6) . ?
Dy1 O3 2.439(7) 4_456 ?
Dy1 O4 2.425(5) 4_456 ?
Dy1 O5 2.340(6) 6_566 ?
Dy1 O6 2.344(5) 3_465 ?
Dy1 O7 2.288(6) 6_676 ?
Dy1 O8 2.269(5) 3_565 ?
Dy1 C6 2.801(11) 4_456 ?
O1 C7 1.253(11) . ?
O2 C7 1.262(11) . ?
O3 C6 1.259(13) . ?
O4 C6 1.264(12) . ?
O5 C9 1.259(10) . ?
O6 C8 1.258(10) . ?
O7 C8 1.248(10) . ?
O8 C9 1.264(10) . ?
C1 H1 0.9500 . ?
C1 C4 1.393(14) . ?
C1 C17 1.415(12) . ?
C4 C6 1.471(14) . ?
C4 C15 1.386(13) . ?
C7 C12 1.502(12) . ?
C8 C18 1.488(12) . ?
C9 C19 1.514(12) . ?
C10 H10 0.9500 . ?
C10 C11 1.393(12) . ?
C10 C12 1.375(14) . ?
C11 C14 1.401(13) . ?
C11 C17 1.488(11) . ?
C12 C13 1.414(13) . ?
C13 H13 0.9500 . ?
C13 C18 1.377(12) . ?
C14 H14 0.9500 . ?
C14 C18 1.384(13) . ?
C15 H15 0.9500 . ?
C15 C19 1.381(12) . ?
C16 H16 0.9500 . ?
C16 C17 1.397(13) . ?
C16 C19 1.384(13) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C2 N2 1.567(13) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C23 N2 1.55(3) . ?
N2 H2D 0.9100 . ?
N2 H2E 0.9100 . ?

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
O1 Dy1 C6 85.0(3) . 4_456 ?
O2 Dy1 O1 53.2(2) . . ?
O2 Dy1 O3 71.1(2) . 4_456 ?
O2 Dy1 O4 98.4(2) . 4_456 ?
O2 Dy1 C6 83.2(3) . 4_456 ?
O3 Dy1 O1 96.0(2) 4_456 . ?
O3 Dy1 C6 26.7(3) 4_456 4_456 ?
O4 Dy1 O1 77.0(2) 4_456 . ?
O4 Dy1 O3 53.4(3) 4_456 4_456 ?
O4 Dy1 C6 26.8(3) 4_456 4_456 ?
O5 Dy1 O1 152.2(2) 6_566 . ?
O5 Dy1 O2 143.7(2) 6_566 . ?
O5 Dy1 O3 78.5(2) 6_566 4_456 ?
O5 Dy1 O4 77.9(2) 6_566 4_456 ?
O5 Dy1 O6 77.3(2) 6_566 3_465 ?
O5 Dy1 C6 78.0(3) 6_566 4_456 ?
O6 Dy1 O1 85.9(2) 3_465 . ?
O6 Dy1 O2 138.0(2) 3_465 . ?
O6 Dy1 O3 129.5(2) 3_465 4_456 ?
O6 Dy1 O4 78.5(2) 3_465 4_456 ?
O6 Dy1 C6 104.5(3) 3_465 4_456 ?
O7 Dy1 O1 79.9(2) 6_676 . ?
O7 Dy1 O2 84.6(2) 6_676 . ?
O7 Dy1 O3 151.6(3) 6_676 4_456 ?
O7 Dy1 O4 148.3(3) 6_676 4_456 ?
O7 Dy1 O5 117.46(19) 6_676 6_566 ?
O7 Dy1 O6 78.5(2) 6_676 3_465 ?
O7 Dy1 C6 164.4(3) 6_676 4_456 ?
O8 Dy1 O1 126.9(2) 3_565 . ?
O8 Dy1 O2 76.7(2) 3_565 . ?
O8 Dy1 O3 81.5(2) 3_565 4_456 ?
O8 Dy1 O4 132.6(2) 3_565 4_456 ?
O8 Dy1 O5 79.7(2) 3_565 6_566 ?
O8 Dy1 O6 135.25(19) 3_565 3_465 ?
O8 Dy1 O7 78.9(2) 3_565 6_676 ?
O8 Dy1 C6 107.5(3) 3_565 4_456 ?
C7 O1 Dy1 90.3(6) . . ?
C7 O2 Dy1 94.9(5) . . ?
C6 O3 Dy1 92.9(6) . 4_566 ?
C6 O4 Dy1 93.4(6) . 4_566 ?
C9 O5 Dy1 130.5(6) . 6_666 ?
C8 O6 Dy1 119.0(5) . 2_674 ?
C8 O7 Dy1 168.1(6) . 6_676 ?
C9 O8 Dy1 138.4(5) . 2_664 ?
C4 C1 H1 119.1 . . ?
C4 C1 C17 121.8(10) . . ?
C17 C1 H1 119.1 . . ?
C1 C4 C6 119.2(9) . . ?
C15 C4 C1 119.0(9) . . ?
C15 C4 C6 121.7(9) . . ?
O3 C6 Dy1 60.4(5) . 4_566 ?
O3 C6 O4 120.0(9) . . ?
O3 C6 C4 120.3(9) . . ?
O4 C6 Dy1 59.8(5) . 4_566 ?
O4 C6 C4 119.6(9) . . ?
C4 C6 Dy1 172.5(7) . 4_566 ?
O1 C7 O2 121.4(8) . . ?
O1 C7 C12 121.0(8) . . ?
O2 C7 C12 117.6(8) . . ?
O6 C8 C18 118.2(8) . . ?
O7 C8 O6 124.4(8) . . ?
O7 C8 C18 117.5(8) . . ?
O5 C9 O8 125.6(8) . . ?
O5 C9 C19 117.6(8) . . ?
O8 C9 C19 116.8(7) . . ?
C11 C10 H10 119.0 . . ?
C12 C10 H10 119.0 . . ?
C12 C10 C11 122.0(10) . . ?
C10 C11 C14 117.0(9) . . ?
C10 C11 C17 121.8(8) . . ?
C14 C11 C17 121.2(8) . . ?
C10 C12 C7 119.5(9) . . ?
C10 C12 C13 119.8(8) . . ?
C13 C12 C7 120.7(8) . . ?
C12 C13 H13 120.4 . . ?
C18 C13 C12 119.2(8) . . ?
C18 C13 H13 120.4 . . ?
C11 C14 H14 119.1 . . ?
C18 C14 C11 121.9(8) . . ?
C18 C14 H14 119.1 . . ?
C4 C15 H15 120.1 . . ?
C19 C15 C4 119.7(8) . . ?
C19 C15 H15 120.1 . . ?
C17 C16 H16 119.9 . . ?
C19 C16 H16 119.9 . . ?
C19 C16 C17 120.2(8) . . ?
C1 C17 C11 120.0(8) . . ?
C16 C17 C1 117.5(9) . . ?
C16 C17 C11 122.5(7) . . ?
C13 C18 C8 120.9(8) . . ?
C13 C18 C14 120.1(8) . . ?
C14 C18 C8 119.0(8) . . ?
C15 C19 C9 117.9(8) . . ?
C15 C19 C16 121.7(8) . . ?
C16 C19 C9 120.4(8) . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N2 C2 H2A 109.5 . . ?
N2 C2 H2B 109.5 . . ?
N2 C2 H2C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N2 C23 H23A 109.5 . . ?
N2 C23 H23B 109.5 . . ?
N2 C23 H23C 109.5 . . ?
C2 N2 H2D 108.2 . . ?
C2 N2 H2E 108.2 . . ?
C23 N2 C2 116(3) . . ?
C23 N2 H2D 108.2 . . ?
C23 N2 H2E 108.2 . . ?
H2D N2 H2E 107.4 . . ?

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 O1 C7 O2 -5.3(10) . . . . ?
Dy1 O1 C7 C12 173.5(8) . . . . ?
Dy1 O2 C7 O1 5.5(10) . . . . ?
Dy1 O2 C7 C12 -173.3(7) . . . . ?
Dy1 O3 C6 O4 -5.1(10) 4_566 . . . ?
Dy1 O3 C6 C4 171.4(8) 4_566 . . . ?
Dy1 O4 C6 O3 5.1(10) 4_566 . . . ?
Dy1 O4 C6 C4 -171.4(8) 4_566 . . . ?
Dy1 O5 C9 O8 7.9(14) 6_666 . . . ?
Dy1 O5 C9 C19 -172.3(6) 6_666 . . . ?
Dy1 O6 C8 O7 11.0(12) 2_674 . . . ?
Dy1 O6 C8 C18 -167.6(6) 2_674 . . . ?
Dy1 O7 C8 O6 4(4) 6_676 . . . ?
Dy1 O7 C8 C18 -177(3) 6_676 . . . ?
Dy1 O8 C9 O5 50.2(14) 2_664 . . . ?
Dy1 O8 C9 C19 -129.7(7) 2_664 . . . ?
O1 C7 C12 C10 -156.5(10) . . . . ?
O1 C7 C12 C13 23.4(15) . . . . ?
O2 C7 C12 C10 22.3(14) . . . . ?
O2 C7 C12 C13 -157.7(10) . . . . ?
O5 C9 C19 C15 170.7(9) . . . . ?
O5 C9 C19 C16 -10.7(13) . . . . ?
O6 C8 C18 C13 -147.4(9) . . . . ?
O6 C8 C18 C14 35.1(13) . . . . ?
O7 C8 C18 C13 33.9(13) . . . . ?
O7 C8 C18 C14 -143.5(10) . . . . ?
O8 C9 C19 C15 -9.4(13) . . . . ?
O8 C9 C19 C16 169.2(9) . . . . ?
C1 C4 C6 O3 -12.2(15) . . . . ?
C1 C4 C6 O4 164.4(9) . . . . ?
C1 C4 C15 C19 -1.6(14) . . . . ?
C4 C1 C17 C11 179.2(9) . . . . ?
C4 C1 C17 C16 0.7(15) . . . . ?
C4 C15 C19 C9 -180.0(9) . . . . ?
C4 C15 C19 C16 1.4(14) . . . . ?
C6 C4 C15 C19 178.1(9) . . . . ?
C7 C12 C13 C18 -177.9(9) . . . . ?
C10 C11 C14 C18 4.6(15) . . . . ?
C10 C11 C17 C1 -178.4(9) . . . . ?
C10 C11 C17 C16 0.0(15) . . . . ?
C10 C12 C13 C18 2.0(15) . . . . ?
C11 C10 C12 C7 179.3(9) . . . . ?
C11 C10 C12 C13 -0.6(15) . . . . ?
C11 C14 C18 C8 174.2(9) . . . . ?
C11 C14 C18 C13 -3.3(16) . . . . ?
C12 C10 C11 C14 -2.6(14) . . . . ?
C12 C10 C11 C17 179.3(9) . . . . ?
C12 C13 C18 C8 -177.5(9) . . . . ?
C12 C13 C18 C14 -0.1(15) . . . . ?
C14 C11 C17 C1 3.5(15) . . . . ?
C14 C11 C17 C16 -178.0(10) . . . . ?
C15 C4 C6 O3 168.0(10) . . . . ?
C15 C4 C6 O4 -15.4(15) . . . . ?
C17 C1 C4 C6 -179.2(9) . . . . ?
C17 C1 C4 C15 0.6(14) . . . . ?
C17 C11 C14 C18 -177.3(9) . . . . ?
C17 C16 C19 C9 -178.7(9) . . . . ?
C17 C16 C19 C15 -0.1(15) . . . . ?
C19 C16 C17 C1 -0.9(15) . . . . ?
C19 C16 C17 C11 -179.4(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
