# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_songxq_h4ltb_sq_s
_database_code_depnum_ccdc_archive 'CCDC 2034442'
loop_
_audit_author_name
_audit_author_address
'Xueqin Song'
;Lanzhou Jiaotong University
China
;
_audit_update_record             
;
2020-09-29 deposited with the CCDC.	2020-12-30 downloaded from the CCDC.
;
_audit_creation_date             2020-07-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H8 N2 O8 Tb'
_chemical_formula_sum            'C20 H8 N2 O8 Tb'
_chemical_formula_weight         563.20
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -9.1472 9.1891 '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           165
_space_group_name_H-M_alt        'P -3 c 1'
_space_group_name_Hall           '-P 3 2"c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'y, x, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-y, -x, z-1/2'

_cell_length_a                   30.5392(7)
_cell_length_b                   30.5392(7)
_cell_length_c                   13.0003(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     10500.3(6)
_cell_formula_units_Z            12
_cell_measurement_reflns_used    5073
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      69.433
_cell_measurement_theta_min      7.277
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    10.203
_exptl_absorpt_correction_T_max  0.240
_exptl_absorpt_correction_T_min  0.176
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.069
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3252
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   0.240
_exptl_transmission_factor_min   0.176
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_av_unetI/netI     0.0474
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            24811
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.344
_diffrn_reflns_theta_min         4.423
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0733
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5245
_reflns_number_total             6545
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         1.004
_refine_diff_density_min         -0.564
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     306
_refine_ls_number_reflns         6545
_refine_ls_number_restraints     200
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0450
_refine_ls_restrained_S_all      1.133
_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)+(0.0607P)²+13.6639P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1160
_refine_ls_wR_factor_ref         0.1234
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C6B-H6B = C4B-H4B
 0.93 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O1) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C3) \\sim
Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.005 and
sigma for terminal atoms of 0.01
4. Others
 Fixed Sof: C4A(0.5) C4B(0.5) H4B(0.5) C6A(0.5) H6A(0.5) C6B(0.5) H4A(0.5)
 H6B(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4B(H4B), C6A(H6A), C9(H9), C11(H11), C15(H15), C18(H18)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.72721(2) 0.25040(2) 0.11242(2) 0.02642(10) Uani 1 1 d . . . . .
O1 O 0.87468(19) 0.2600(2) 0.0310(5) 0.0900(18) Uani 1 1 d . U . . .
O2 O 0.79483(14) 0.23485(14) 0.0789(3) 0.0434(9) Uani 1 1 d . . . . .
O3 O 0.72945(12) 0.33146(12) 0.1172(3) 0.0339(8) Uani 1 1 d . . . . .
O4 O 0.77096(15) 0.41549(16) 0.1012(4) 0.0659(13) Uani 1 1 d . . . . .
O5 O 0.73006(14) 0.26417(13) -0.0688(3) 0.0358(8) Uani 1 1 d . . . . .
O6 O 0.72113(17) 0.23738(17) -0.2307(3) 0.0544(11) Uani 1 1 d . . . . .
O7 O 0.69467(18) 0.17241(15) 0.2027(3) 0.0507(10) Uani 1 1 d . . . . .
O8 O 0.6550(3) 0.08790(19) 0.2118(4) 0.099(2) Uani 1 1 d . . . . .
N1 N 0.81001(15) 0.32630(16) 0.0711(3) 0.0345(9) Uani 1 1 d . . . . .
N2 N 0.69279(15) 0.17296(15) 0.0050(3) 0.0304(9) Uani 1 1 d . . . . .
C1 C 0.9682(3) 0.4989(4) 0.0770(9) 0.095(3) Uani 1 1 d . U . . .
H1 H 0.9469 0.4977 0.1296 0.115 Uiso 1 1 calc R . . . .
C2 C 0.9529(3) 0.4575(4) 0.0120(8) 0.089(3) Uani 1 1 d . U . . .
C3 C 0.9851(3) 0.4580(4) -0.0639(8) 0.094(3) Uani 1 1 d . U . . .
H3 H 0.9755 0.4299 -0.1054 0.113 Uiso 1 1 calc R . . . .
C4A C 0.6641(5) 0.0416(5) -0.2735(10) 0.053(3) Uani 0.5 1 d . . P A 2
C4B C 0.6011(6) 0.0347(5) -0.2559(12) 0.064(4) Uani 0.5 1 d D . P A 1
H4B H 0.5962 0.0566 -0.2976 0.077 Uiso 0.5 1 calc DR . P A 1
C5 C 0.6354(3) 0.0427(2) -0.1846(5) 0.0553(16) Uani 1 1 d . . . . .
C6A C 0.5877(5) 0.0076(5) -0.1759(11) 0.061(3) Uani 0.5 1 d . . P A 2
H6A H 0.5657 -0.0053 -0.1203 0.073 Uiso 0.5 1 calc R . P A 2
C6B C 0.6446(6) 0.0020(5) -0.1638(11) 0.060(3) Uani 0.5 1 d D . P A 1
C7 C 0.8397(2) 0.2677(3) 0.0524(5) 0.0543(15) Uani 1 1 d . . . . .
C8 C 0.8502(2) 0.3213(2) 0.0478(5) 0.0443(13) Uani 1 1 d . . . . .
C9 C 0.8961(3) 0.3621(3) 0.0239(6) 0.0683(19) Uani 1 1 d . . . . .
H9 H 0.9228 0.3576 0.0042 0.082 Uiso 1 1 calc R . . . .
C10 C 0.9027(3) 0.4114(3) 0.0292(7) 0.075(2) Uani 1 1 d . . . . .
C11 C 0.8608(3) 0.4155(3) 0.0560(6) 0.0663(19) Uani 1 1 d . . . . .
H11 H 0.8637 0.4472 0.0623 0.080 Uiso 1 1 calc R . . . .
C12 C 0.81486(19) 0.3722(2) 0.0735(5) 0.0401(12) Uani 1 1 d . . . . .
C13 C 0.76800(19) 0.37258(19) 0.0983(5) 0.0379(12) Uani 1 1 d . . . . .
C14 C 0.6569(2) 0.0874(2) -0.1187(5) 0.0496(14) Uani 1 1 d . . . . .
C15 C 0.6560(2) 0.0839(2) -0.0116(5) 0.0500(14) Uani 1 1 d . . . . .
H15 H 0.6433 0.0525 0.0200 0.060 Uiso 1 1 calc R . . . .
C16 C 0.6740(2) 0.12733(19) 0.0475(4) 0.0388(12) Uani 1 1 d . . . . .
C17 C 0.6743(3) 0.1285(2) 0.1650(5) 0.0520(15) Uani 1 1 d . . . . .
C18 C 0.6778(2) 0.1357(2) -0.1612(4) 0.0464(13) Uani 1 1 d . . . . .
H18 H 0.6801 0.1400 -0.2322 0.056 Uiso 1 1 calc R . . . .
C19 C 0.6947(2) 0.1770(2) -0.0972(4) 0.0350(11) Uani 1 1 d . . . . .
C20 C 0.7172(2) 0.2301(2) -0.1356(4) 0.0366(11) Uani 1 1 d . . . . .
H4A H 0.694(3) 0.061(3) -0.287(6) 0.01(2) Uiso 0.5 1 d . . P . .
H6B H 0.665(3) -0.001(4) -0.116(6) 0.03(3) Uiso 0.5 1 d D . P . .


_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 2.379(4) . ?
Tb1 O3 2.443(3) . ?
Tb1 O4 2.275(4) 3_665 ?
Tb1 O5 2.387(3) . ?
Tb1 O6 2.268(4) 12_666 ?
Tb1 O7 2.382(4) . ?
Tb1 N1 2.489(4) . ?
Tb1 N2 2.483(4) . ?
O1 C7 1.234(7) . ?
O2 C7 1.277(8) . ?
O3 C13 1.243(6) . ?
O4 Tb1 2.275(4) 2_655 ?
O4 C13 1.268(6) . ?
O5 C20 1.258(6) . ?
O6 Tb1 2.268(4) 12_665 ?
O6 C20 1.251(6) . ?
O7 C17 1.261(7) . ?
O8 C17 1.235(7) . ?
N1 C8 1.345(7) . ?
N1 C12 1.335(7) . ?
N2 C16 1.333(6) . ?
N2 C19 1.332(6) . ?
C1 H1 0.9300 . ?
C1 C2 1.395(12) . ?
C1 C3 1.383(12) 7_765 ?
C2 C3 1.388(11) . ?
C2 C10 1.491(11) . ?
C3 C1 1.383(12) 7_765 ?
C3 H3 0.9300 . ?
C4A C5 1.460(14) . ?
C4A H4A 0.82(8) . ?
C4B C4B 1.84(3) 4_554 ?
C4B H4B 0.9300 . ?
C4B C5 1.326(16) . ?
C5 C6A 1.313(16) . ?
C5 C6B 1.430(16) . ?
C5 C14 1.461(8) . ?
C6A C6A 1.97(3) 4_554 ?
C6A H6A 0.9300 . ?
C6B H6B 0.92(2) . ?
C7 C8 1.503(8) . ?
C8 C9 1.367(9) . ?
C9 H9 0.9300 . ?
C9 C10 1.417(10) . ?
C10 C11 1.391(9) . ?
C11 H11 0.9300 . ?
C11 C12 1.383(8) . ?
C12 C13 1.472(7) . ?
C14 C15 1.395(9) . ?
C14 C18 1.397(9) . ?
C15 H15 0.9300 . ?
C15 C16 1.387(8) . ?
C16 C17 1.527(8) . ?
C18 H18 0.9300 . ?
C18 C19 1.376(7) . ?
C19 C20 1.496(7) . ?

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 O3 128.29(12) . . ?
O2 Tb1 O5 84.01(13) . . ?
O2 Tb1 O7 81.97(14) . . ?
O2 Tb1 N1 64.36(13) . . ?
O2 Tb1 N2 72.73(13) . . ?
O3 Tb1 N1 63.97(12) . . ?
O3 Tb1 N2 139.80(12) . . ?
O4 Tb1 O2 151.72(15) 3_665 . ?
O4 Tb1 O3 75.94(13) 3_665 . ?
O4 Tb1 O5 85.68(17) 3_665 . ?
O4 Tb1 O7 84.07(16) 3_665 . ?
O4 Tb1 N1 135.92(15) 3_665 . ?
O4 Tb1 N2 79.05(15) 3_665 . ?
O5 Tb1 O3 82.35(12) . . ?
O5 Tb1 N1 72.08(13) . . ?
O5 Tb1 N2 64.73(12) . . ?
O6 Tb1 O2 86.90(15) 12_666 . ?
O6 Tb1 O3 79.75(14) 12_666 . ?
O6 Tb1 O4 114.58(18) 12_666 3_665 ?
O6 Tb1 O5 148.38(14) 12_666 . ?
O6 Tb1 O7 79.67(15) 12_666 . ?
O6 Tb1 N1 76.68(15) 12_666 . ?
O6 Tb1 N2 139.88(15) 12_666 . ?
O7 Tb1 O3 141.92(13) . . ?
O7 Tb1 O5 128.52(12) . . ?
O7 Tb1 N1 139.41(15) . . ?
O7 Tb1 N2 63.79(13) . . ?
N2 Tb1 N1 120.97(13) . . ?
C7 O2 Tb1 126.2(4) . . ?
C13 O3 Tb1 123.5(3) . . ?
C13 O4 Tb1 161.9(4) . 2_655 ?
C20 O5 Tb1 124.5(3) . . ?
C20 O6 Tb1 162.4(4) . 12_665 ?
C17 O7 Tb1 127.5(4) . . ?
C8 N1 Tb1 120.2(4) . . ?
C12 N1 Tb1 120.0(3) . . ?
C12 N1 C8 119.8(5) . . ?
C16 N2 Tb1 121.2(3) . . ?
C19 N2 Tb1 119.7(3) . . ?
C19 N2 C16 119.0(4) . . ?
C2 C1 H1 119.8 . . ?
C3 C1 H1 119.8 7_765 . ?
C3 C1 C2 120.4(9) 7_765 . ?
C1 C2 C10 119.1(8) . . ?
C3 C2 C1 120.4(9) . . ?
C3 C2 C10 120.4(9) . . ?
C1 C3 C2 119.1(9) 7_765 . ?
C1 C3 H3 120.4 7_765 . ?
C2 C3 H3 120.4 . . ?
C5 C4A H4A 128(6) . . ?
C4B C4B H4B 132.1 4_554 . ?
C5 C4B C4B 95.8(11) . 4_554 ?
C5 C4B H4B 132.1 . . ?
C4A C5 C14 119.4(7) . . ?
C4B C5 C6B 116.8(9) . . ?
C4B C5 C14 121.8(8) . . ?
C6A C5 C4A 118.9(9) . . ?
C6A C5 C14 120.6(8) . . ?
C6B C5 C14 120.6(8) . . ?
C5 C6A C6A 93.4(10) . 4_554 ?
C5 C6A H6A 133.3 . . ?
C6A C6A H6A 133.3 4_554 . ?
C5 C6B H6B 131(7) . . ?
O1 C7 O2 127.0(6) . . ?
O1 C7 C8 117.7(6) . . ?
O2 C7 C8 115.3(5) . . ?
N1 C8 C7 113.9(5) . . ?
N1 C8 C9 121.7(6) . . ?
C9 C8 C7 124.4(5) . . ?
C8 C9 H9 120.2 . . ?
C8 C9 C10 119.6(6) . . ?
C10 C9 H9 120.2 . . ?
C9 C10 C2 121.9(7) . . ?
C11 C10 C2 120.7(7) . . ?
C11 C10 C9 117.3(7) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 C10 119.6(7) . . ?
C12 C11 H11 120.2 . . ?
N1 C12 C11 121.8(5) . . ?
N1 C12 C13 114.5(4) . . ?
C11 C12 C13 123.7(5) . . ?
O3 C13 O4 125.5(5) . . ?
O3 C13 C12 118.0(4) . . ?
O4 C13 C12 116.5(5) . . ?
C15 C14 C5 122.1(6) . . ?
C15 C14 C18 117.2(5) . . ?
C18 C14 C5 120.6(6) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.7(6) . . ?
C16 C15 H15 120.1 . . ?
N2 C16 C15 121.8(5) . . ?
N2 C16 C17 113.3(5) . . ?
C15 C16 C17 124.8(5) . . ?
O7 C17 C16 114.1(5) . . ?
O8 C17 O7 127.6(6) . . ?
O8 C17 C16 118.3(6) . . ?
C14 C18 H18 120.3 . . ?
C19 C18 C14 119.5(5) . . ?
C19 C18 H18 120.3 . . ?
N2 C19 C18 122.7(5) . . ?
N2 C19 C20 114.0(4) . . ?
C18 C19 C20 123.3(5) . . ?
O5 C20 C19 116.8(4) . . ?
O6 C20 O5 124.9(5) . . ?
O6 C20 C19 118.3(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
Tb1 O2 C7 O1 -177.1(6) . . . . ?
Tb1 O2 C7 C8 3.3(8) . . . . ?
Tb1 O3 C13 O4 -179.1(5) . . . . ?
Tb1 O3 C13 C12 -1.1(7) . . . . ?
Tb1 O4 C13 O3 -9(2) 2_655 . . . ?
Tb1 O4 C13 C12 173.4(12) 2_655 . . . ?
Tb1 O5 C20 O6 -175.9(4) . . . . ?
Tb1 O5 C20 C19 5.1(7) . . . . ?
Tb1 O6 C20 O5 34.0(17) 12_665 . . . ?
Tb1 O6 C20 C19 -147.1(12) 12_665 . . . ?
Tb1 O7 C17 O8 -175.9(7) . . . . ?
Tb1 O7 C17 C16 3.7(9) . . . . ?
Tb1 N1 C8 C7 -1.4(7) . . . . ?
Tb1 N1 C8 C9 179.4(5) . . . . ?
Tb1 N1 C12 C11 176.7(5) . . . . ?
Tb1 N1 C12 C13 -1.9(7) . . . . ?
Tb1 N2 C16 C15 -178.1(4) . . . . ?
Tb1 N2 C16 C17 2.3(6) . . . . ?
Tb1 N2 C19 C18 178.0(4) . . . . ?
Tb1 N2 C19 C20 -1.7(6) . . . . ?
O1 C7 C8 N1 179.3(6) . . . . ?
O1 C7 C8 C9 -1.5(11) . . . . ?
O2 C7 C8 N1 -1.0(9) . . . . ?
O2 C7 C8 C9 178.1(7) . . . . ?
N1 C8 C9 C10 3.7(12) . . . . ?
N1 C12 C13 O3 2.0(8) . . . . ?
N1 C12 C13 O4 -179.9(5) . . . . ?
N2 C16 C17 O7 -3.7(8) . . . . ?
N2 C16 C17 O8 176.0(7) . . . . ?
N2 C19 C20 O5 -2.0(7) . . . . ?
N2 C19 C20 O6 179.0(5) . . . . ?
C1 C2 C3 C1 -2.7(19) . . . 7_765 ?
C1 C2 C10 C9 -137.0(10) . . . . ?
C1 C2 C10 C11 39.9(15) . . . . ?
C2 C10 C11 C12 -178.8(8) . . . . ?
C3 C1 C2 C3 2.7(19) 7_765 . . . ?
C3 C1 C2 C10 179.2(9) 7_765 . . . ?
C3 C2 C10 C9 39.5(15) . . . . ?
C3 C2 C10 C11 -143.7(10) . . . . ?
C4A C5 C6A C6A -22.5(13) . . . 4_554 ?
C4A C5 C14 C15 -134.3(9) . . . . ?
C4A C5 C14 C18 48.1(11) . . . . ?
C4B C4B C5 C6B 23.9(13) 4_554 . . . ?
C4B C4B C5 C14 -146.4(8) 4_554 . . . ?
C4B C5 C14 C15 125.5(10) . . . . ?
C4B C5 C14 C18 -52.1(12) . . . . ?
C5 C14 C15 C16 -175.8(6) . . . . ?
C5 C14 C18 C19 175.8(6) . . . . ?
C6A C5 C14 C15 57.5(12) . . . . ?
C6A C5 C14 C18 -120.1(11) . . . . ?
C6B C5 C14 C15 -44.4(12) . . . . ?
C6B C5 C14 C18 138.0(10) . . . . ?
C7 C8 C9 C10 -175.4(7) . . . . ?
C8 N1 C12 C11 -2.3(9) . . . . ?
C8 N1 C12 C13 179.1(5) . . . . ?
C8 C9 C10 C2 175.1(8) . . . . ?
C8 C9 C10 C11 -1.9(13) . . . . ?
C9 C10 C11 C12 -1.8(13) . . . . ?
C10 C2 C3 C1 -179.1(9) . . . 7_765 ?
C10 C11 C12 N1 4.0(12) . . . . ?
C10 C11 C12 C13 -177.6(7) . . . . ?
C11 C12 C13 O3 -176.6(6) . . . . ?
C11 C12 C13 O4 1.5(10) . . . . ?
C12 N1 C8 C7 177.6(5) . . . . ?
C12 N1 C8 C9 -1.6(9) . . . . ?
C14 C5 C6A C6A 145.7(8) . . . 4_554 ?
C14 C15 C16 N2 -0.6(9) . . . . ?
C14 C15 C16 C17 179.0(6) . . . . ?
C14 C18 C19 N2 0.8(9) . . . . ?
C14 C18 C19 C20 -179.5(5) . . . . ?
C15 C14 C18 C19 -1.9(9) . . . . ?
C15 C16 C17 O7 176.8(6) . . . . ?
C15 C16 C17 O8 -3.6(11) . . . . ?
C16 N2 C19 C18 0.5(8) . . . . ?
C16 N2 C19 C20 -179.3(5) . . . . ?
C18 C14 C15 C16 1.8(9) . . . . ?
C18 C19 C20 O5 178.3(5) . . . . ?
C18 C19 C20 O6 -0.7(8) . . . . ?
C19 N2 C16 C15 -0.6(8) . . . . ?
C19 N2 C16 C17 179.8(5) . . . . ?

_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_Eu_sq
_database_code_depnum_ccdc_archive 'CCDC 2034444'
loop_
_audit_author_name
_audit_author_address
'Xueqin Song'
;Lanzhou Jiaotong University
China
;
_audit_update_record             
;
2020-09-29 deposited with the CCDC.	2020-12-30 downloaded from the CCDC.
;
_audit_creation_date             2020-09-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H6 Eu N2 O8'
_chemical_formula_sum            'C20 H6 Eu N2 O8'
_chemical_formula_weight         555.24
_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'
Eu Eu -0.1578 3.6682 '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      trigonal
_space_group_IT_number           165
_space_group_name_H-M_alt        'P -3 c 1'
_space_group_name_Hall           '-P 3 2"c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'

_cell_length_a                   30.8375(8)
_cell_length_b                   30.8375(8)
_cell_length_c                   12.9766(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     10686.8(7)
_cell_formula_units_Z            12
_cell_measurement_reflns_used    9450
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.56
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.789
_exptl_absorpt_correction_T_max  0.836
_exptl_absorpt_correction_T_min  0.773
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1605 before and 0.0654 after correction.
The Ratio of minimum to maximum transmission is 0.8647.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.035
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3204
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0522
_diffrn_reflns_av_unetI/netI     0.0188
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            151590
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.534
_diffrn_reflns_theta_min         2.288
_diffrn_ambient_temperature      99.98
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7985
_reflns_number_total             8232
_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       ?
_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    ?
_refine_diff_density_max         4.128
_refine_diff_density_min         -2.302
_refine_diff_density_rms         0.181
_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     298
_refine_ls_number_reflns         8222
_refine_ls_number_restraints     70
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0675
_refine_ls_restrained_S_all      1.080
_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)+(0.0868P)²+120.2659P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1872
_refine_ls_wR_factor_ref         0.1879
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C1-C2 = C1-C17 = C19-C20 = C4-C10
 1.3 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C13) \\sim
Ueq, Uanis(C18) \\sim Ueq, Uanis(C5B) \\sim Ueq, Uanis(C6A) \\sim Ueq,
Uanis(C6B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O3) \\sim Ueq, Uanis(O5) \\sim Ueq, Uanis(O8) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
4. Others
 Fixed Sof: C5A(0.5) C6B(0.5) C5B(0.5) C6A(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C9(H9), C11(H11), C16(H16), C18(H18)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu 0.74784(2) 0.47536(2) 0.10261(2) 0.02814(12) Uani 1 1 d . . . . .
O1 O 0.7172(3) 0.4838(3) 0.2581(4) 0.075(2) Uani 1 1 d . . . . .
O2 O 0.7294(2) 0.4661(2) 0.4181(4) 0.0425(12) Uani 1 1 d . . . . .
O3 O 0.6561(5) 0.5644(5) 0.7117(9) 0.123(4) Uani 1 1 d . U . . .
O4 O 0.6966(3) 0.5218(3) 0.6982(5) 0.070(2) Uani 1 1 d . . . . .
O5 O 0.7714(2) 0.4158(2) 0.0794(6) 0.0645(17) Uani 1 1 d . U . . .
O6 O 0.72976(16) 0.33277(17) 0.0991(4) 0.0361(10) Uani 1 1 d . . . . .
O7 O 0.7961(2) 0.2364(2) 0.0709(5) 0.0503(13) Uani 1 1 d . . . . .
O8 O 0.8759(3) 0.2624(4) 0.0286(9) 0.104(3) Uani 1 1 d . U . . .
N1 N 0.6950(2) 0.5210(2) 0.4985(5) 0.0380(13) Uani 1 1 d . . . . .
N2 N 0.8102(2) 0.3280(2) 0.0579(5) 0.0400(13) Uani 1 1 d . . . . .
C1 C 0.9519(3) 0.4582(5) 0.0042(11) 0.087(4) Uani 1 1 d D U . . .
C2 C 0.9856(6) 0.4576(7) -0.0622(14) 0.120(5) Uani 1 1 d D U . . .
H2 H 0.9773 0.4283 -0.1008 0.144 Uiso 1 1 calc R . . . .
C3 C 0.9655(8) 0.4979(9) 0.074(2) 0.155(8) Uani 1 1 d . U . . .
H3 H 0.9433 0.4956 0.1273 0.186 Uiso 1 1 calc R . . . .
C4 C 0.6402(4) 0.5969(4) 0.3130(9) 0.072(3) Uani 1 1 d D . . . .
C7 C 0.7164(3) 0.4873(3) 0.3544(5) 0.0423(16) Uani 1 1 d . . . . .
C8 C 0.6963(3) 0.5194(3) 0.3955(6) 0.0421(16) Uani 1 1 d . . . . .
C9 C 0.6786(4) 0.5443(4) 0.3343(7) 0.060(2) Uani 1 1 d . . . . .
H9 H 0.6789 0.5418 0.2613 0.072 Uiso 1 1 calc R . . . .
C10 C 0.6603(4) 0.5730(3) 0.3799(8) 0.062(3) Uani 1 1 d D . . . .
C11 C 0.6605(5) 0.5747(4) 0.4843(9) 0.077(3) Uani 1 1 d . . . . .
H11 H 0.6486 0.5941 0.5182 0.093 Uiso 1 1 calc R . . . .
C12 C 0.6779(5) 0.5482(4) 0.5432(7) 0.063(3) Uani 1 1 d . . . . .
C13 C 0.6766(5) 0.5455(5) 0.6600(9) 0.077(3) Uani 1 1 d . U . . .
C14 C 0.7684(3) 0.3738(3) 0.0826(8) 0.0473(19) Uani 1 1 d . . . . .
C15 C 0.8148(3) 0.3729(3) 0.0590(8) 0.0481(19) Uani 1 1 d . . . . .
C16 C 0.8614(3) 0.4158(4) 0.0449(11) 0.074(3) Uani 1 1 d . . . . .
H16 H 0.8642 0.4478 0.0523 0.089 Uiso 1 1 calc R . . . .
C17 C 0.9036(3) 0.4131(4) 0.0203(13) 0.093(4) Uani 1 1 d D . . . .
C18 C 0.8962(4) 0.3630(5) 0.0199(11) 0.080(3) Uani 1 1 d . U . . .
H18 H 0.9237 0.3581 0.0066 0.096 Uiso 1 1 calc R . . . .
C19 C 0.8494(3) 0.3222(3) 0.0385(8) 0.057(2) Uani 1 1 d D . . . .
C20 C 0.8397(4) 0.2704(4) 0.0436(10) 0.071(3) Uani 1 1 d D . . . .
C5A C 0.6474(9) 0.6442(9) 0.3368(18) 0.075(6) Uani 0.5 1 d . . P . .
C6B C 0.5882(12) 0.5852(12) 0.332(2) 0.095(8) Uani 0.5 1 d . U P . .
C5B C 0.6660(11) 0.6276(11) 0.231(2) 0.094(8) Uani 0.5 1 d . U P . .
C6A C 0.5991(13) 0.5678(12) 0.245(3) 0.106(9) Uani 0.5 1 d . U P . .


_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
Eu1 O1 2.298(6) . ?
Eu1 O2 2.416(5) 11_655 ?
Eu1 O4 2.423(6) 11_655 ?
Eu1 O5 2.308(6) . ?
Eu1 O6 2.453(5) 2_655 ?
Eu1 O7 2.431(6) 2_655 ?
Eu1 N1 2.494(6) 11_655 ?
Eu1 N2 2.520(6) 2_655 ?
O1 C7 1.255(9) . ?
O2 Eu1 2.416(5) 11_656 ?
O2 C7 1.239(9) . ?
O3 C13 1.249(14) . ?
O4 Eu1 2.423(6) 11_656 ?
O4 C13 1.267(12) . ?
O5 C14 1.252(9) . ?
O6 Eu1 2.453(5) 3_665 ?
O6 C14 1.249(9) . ?
O7 Eu1 2.431(6) 3_665 ?
O7 C20 1.273(12) . ?
O8 C20 1.271(11) . ?
N1 Eu1 2.495(6) 11_656 ?
N1 C8 1.338(10) . ?
N1 C12 1.327(11) . ?
N2 Eu1 2.520(6) 3_665 ?
N2 C15 1.318(10) . ?
N2 C19 1.332(10) . ?
C1 C2 1.359(14) . ?
C1 C3 1.41(2) . ?
C1 C17 1.457(12) . ?
C2 H2 0.9500 . ?
C2 C3 1.45(3) 7_765 ?
C3 C2 1.45(3) 7_765 ?
C3 H3 0.9500 . ?
C4 C10 1.463(10) . ?
C4 C5A 1.40(2) . ?
C4 C6B 1.48(3) . ?
C4 C5B 1.38(3) . ?
C4 C6A 1.43(3) . ?
C7 C8 1.503(12) . ?
C8 C9 1.395(11) . ?
C9 H9 0.9500 . ?
C9 C10 1.395(15) . ?
C10 C11 1.356(16) . ?
C11 H11 0.9500 . ?
C11 C12 1.408(12) . ?
C12 C13 1.517(15) . ?
C14 C15 1.478(10) . ?
C15 C16 1.396(11) . ?
C16 H16 0.9500 . ?
C16 C17 1.385(13) . ?
C17 C18 1.441(16) . ?
C18 H18 0.9500 . ?
C18 C19 1.381(14) . ?
C19 C20 1.472(11) . ?
C5A C6B 1.82(4) . ?
C5A C5B 1.42(3) 4 ?
C5A C5B 1.66(4) . ?
C6B C6A 1.36(4) 4 ?
C6B C6A 1.37(4) . ?
C5B C5A 1.42(3) 4 ?
C5B C6A 1.97(4) . ?
C6A C6B 1.36(4) 4 ?
C6A C6A 1.68(6) 4 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Eu1 O2 147.3(2) . 11_655 ?
O1 Eu1 O4 79.8(2) . 11_655 ?
O1 Eu1 O5 121.0(3) . . ?
O1 Eu1 O6 81.7(2) . 2_655 ?
O1 Eu1 O7 84.3(3) . 2_655 ?
O1 Eu1 N1 138.4(3) . 11_655 ?
O1 Eu1 N2 75.0(2) . 2_655 ?
O2 Eu1 O4 128.1(2) 11_655 11_655 ?
O2 Eu1 O6 81.40(18) 11_655 2_655 ?
O2 Eu1 O7 84.22(19) 11_655 2_655 ?
O2 Eu1 N1 64.6(2) 11_655 11_655 ?
O2 Eu1 N2 72.4(2) 11_655 2_655 ?
O4 Eu1 O6 143.7(2) 11_655 2_655 ?
O4 Eu1 O7 81.0(3) 11_655 2_655 ?
O4 Eu1 N1 63.6(2) 11_655 11_655 ?
O4 Eu1 N2 138.6(2) 11_655 2_655 ?
O5 Eu1 O2 81.9(2) . 11_655 ?
O5 Eu1 O4 85.9(3) . 11_655 ?
O5 Eu1 O6 77.33(19) . 2_655 ?
O5 Eu1 O7 148.8(2) . 2_655 ?
O5 Eu1 N1 77.2(2) . 11_655 ?
O5 Eu1 N2 135.4(2) . 2_655 ?
O6 Eu1 N1 139.75(18) 2_655 11_655 ?
O6 Eu1 N2 63.40(17) 2_655 2_655 ?
O7 Eu1 O6 127.82(18) 2_655 2_655 ?
O7 Eu1 N1 71.6(2) 2_655 11_655 ?
O7 Eu1 N2 64.4(2) 2_655 2_655 ?
N1 Eu1 N2 120.2(2) 11_655 2_655 ?
C7 O1 Eu1 155.6(7) . . ?
C7 O2 Eu1 124.4(5) . 11_656 ?
C13 O4 Eu1 126.1(6) . 11_656 ?
C14 O5 Eu1 158.2(6) . . ?
C14 O6 Eu1 124.0(4) . 3_665 ?
C20 O7 Eu1 123.3(5) . 3_665 ?
C8 N1 Eu1 119.4(5) . 11_656 ?
C12 N1 Eu1 121.2(5) . 11_656 ?
C12 N1 C8 119.3(7) . . ?
C15 N2 Eu1 119.9(5) . 3_665 ?
C15 N2 C19 121.0(7) . . ?
C19 N2 Eu1 118.9(5) . 3_665 ?
C2 C1 C3 121.5(13) . . ?
C2 C1 C17 120.1(13) . . ?
C3 C1 C17 117.2(14) . . ?
C1 C2 H2 120.2 . . ?
C1 C2 C3 119.6(16) . 7_765 ?
C3 C2 H2 120.2 7_765 . ?
C1 C3 C2 118.2(18) . 7_765 ?
C1 C3 H3 120.9 . . ?
C2 C3 H3 120.9 7_765 . ?
C10 C4 C6B 117.2(14) . . ?
C5A C4 C10 120.7(12) . . ?
C5A C4 C6B 78.6(18) . . ?
C5A C4 C6A 114.8(16) . . ?
C5B C4 C10 123.9(15) . . ?
C5B C4 C5A 73.6(17) . . ?
C5B C4 C6B 118.8(16) . . ?
C5B C4 C6A 89(2) . . ?
C6A C4 C10 121.0(15) . . ?
C6A C4 C6B 56.0(18) . . ?
O1 C7 C8 116.2(8) . . ?
O2 C7 O1 126.4(9) . . ?
O2 C7 C8 117.4(6) . . ?
N1 C8 C7 114.2(6) . . ?
N1 C8 C9 121.4(8) . . ?
C9 C8 C7 124.4(8) . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C10 120.1(8) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 C4 118.3(10) . . ?
C11 C10 C4 124.5(11) . . ?
C11 C10 C9 117.1(8) . . ?
C10 C11 H11 119.5 . . ?
C10 C11 C12 120.9(10) . . ?
C12 C11 H11 119.5 . . ?
N1 C12 C11 121.2(9) . . ?
N1 C12 C13 114.2(8) . . ?
C11 C12 C13 124.5(9) . . ?
O3 C13 O4 124.4(11) . . ?
O3 C13 C12 121.1(10) . . ?
O4 C13 C12 114.5(9) . . ?
O5 C14 C15 116.2(7) . . ?
O6 C14 O5 126.4(7) . . ?
O6 C14 C15 117.3(6) . . ?
N2 C15 C14 115.2(6) . . ?
N2 C15 C16 120.9(7) . . ?
C16 C15 C14 123.8(7) . . ?
C15 C16 H16 119.1 . . ?
C17 C16 C15 121.7(9) . . ?
C17 C16 H16 119.1 . . ?
C16 C17 C1 121.1(10) . . ?
C16 C17 C18 114.5(9) . . ?
C18 C17 C1 124.2(10) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.7(9) . . ?
C19 C18 H18 119.7 . . ?
N2 C19 C18 120.9(8) . . ?
N2 C19 C20 115.6(8) . . ?
C18 C19 C20 123.4(8) . . ?
O7 C20 C19 117.6(8) . . ?
O8 C20 O7 123.5(10) . . ?
O8 C20 C19 118.7(10) . . ?
C4 C5A C6B 52.8(14) . . ?
C4 C5A C5B 52.7(14) . . ?
C4 C5A C5B 118(2) . 4 ?
C5B C5A C6B 89.7(18) . . ?
C5B C5A C6B 90.0(19) 4 . ?
C5B C5A C5B 86(2) 4 . ?
C4 C6B C5A 48.7(13) . . ?
C6A C6B C4 114(3) 4 . ?
C6A C6B C4 60(2) . . ?
C6A C6B C5A 96(2) . . ?
C6A C6B C5A 96(2) 4 . ?
C6A C6B C6A 76(3) 4 . ?
C4 C5B C5A 53.7(15) . . ?
C4 C5B C5A 123(2) . 4 ?
C4 C5B C6A 46.7(14) . . ?
C5A C5B C5A 94(2) 4 . ?
C5A C5B C6A 87.6(19) 4 . ?
C5A C5B C6A 81.6(19) . . ?
C4 C6A C5B 44.3(14) . . ?
C4 C6A C6A 100(2) . 4 ?
C6B C6A C4 123(3) 4 . ?
C6B C6A C4 64(2) . . ?
C6B C6A C6B 104(3) 4 . ?
C6B C6A C5B 93(3) . . ?
C6B C6A C5B 86(2) 4 . ?
C6B C6A C6A 52(2) 4 4 ?
C6B C6A C6A 52(2) . 4 ?
C6A C6A C5B 95.9(12) 4 . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 -0.007 4823 1259 ' '
2 0.333 0.667 0.186 221 66 ' '
3 0.333 0.667 0.686 221 66 ' '
4 0.667 0.333 0.314 220 66 ' '
5 0.667 0.333 0.814 220 66 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
