#------------------------------------------------------------------------------
#$Date: 2022-08-04 01:31:18 +0300 (Thu, 04 Aug 2022) $
#$Revision: 277057 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/52/7245252.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7245252
loop_
_publ_author_name
'Wei, Wenwen'
'Zhang, Xue'
'Lu, Liping'
'Feng, Sisi'
_publ_section_title
;
 Novel 2D Isomorphic Lanthanide Complexes Based on A Bifunctional
 5-(pyridin-3-yloxy)isophthalic Acid: Synthesis, Structure, Fluorescence
 and Magnetic Properties
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00626J
_journal_year                    2022
_chemical_formula_moiety         'C39 H27 N3 O18 Tb2, 1[H2O]'
_chemical_formula_sum            'C39 H29 N3 O19 Tb2'
_chemical_formula_weight         1161.49
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2022-04-20
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2022-05-07 deposited with the CCDC.	2022-07-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.450(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.0024(10)
_cell_length_b                   13.5248(8)
_cell_length_c                   19.9626(12)
_cell_measurement_reflns_used    8569
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      27.58
_cell_measurement_theta_min      2.31
_cell_volume                     4284.0(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.983
_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_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_unetI/netI     0.0459
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            25610
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.633
_diffrn_reflns_theta_min         2.732
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    3.356
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4504
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0982 before and 0.0350 after correction.
The Ratio of minimum to maximum transmission is 0.6041.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.801
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2264
_exptl_crystal_preparation       'Magnetic properties,Luminescent'
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.889
_refine_diff_density_min         -0.824
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         9802
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0277
_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)+(0.0248P)²+2.4937P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0603
_refine_ls_wR_factor_ref         0.0653
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8059
_reflns_number_total             9802
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce00626j2.cif
_cod_data_source_block           zx3_tb_sq
_cod_database_code               7245252
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.689
_shelx_estimated_absorpt_t_min   0.633
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Riding coordinates:
 O16(H16A,H16B), O17(H17A,H17B), O18(H18A,H18B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C6(H6), C10(H10), C12(H12), C13(H13), C14(H14), C16(H16),
 C18(H18), C20(H20), C24(H24), C26(H26), C27(H27), C28(H28), C30(H30), C32(H32),
  C34(H34), C38(H38), C40(H40), C41(H41), C42(H42)
;
_platon_squeeze_special_details
;
A solvent mask was calculated and 12 electrons were 
found in a volume of 516Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1[H2O] per Asymmetric Unit 
which account for 12 electrons 
per unit cell.
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.65737(2) 0.60711(2) 0.15403(2) 0.01700(5) Uani 1 1 d . . . . .
Tb2 Tb 0.92512(2) 0.32964(2) 0.24506(2) 0.01914(5) Uani 1 1 d . . . . .
O1 O 0.79078(15) 0.60381(18) 0.20894(13) 0.0287(6) Uani 1 1 d . . . . .
O2 O 0.89438(17) 0.49652(17) 0.23004(15) 0.0386(7) Uani 1 1 d . . . . .
O3 O 0.83669(15) 0.93760(18) 0.31230(13) 0.0306(6) Uani 1 1 d . . . . .
O4 O 0.96119(16) 1.00552(18) 0.31353(15) 0.0375(7) Uani 1 1 d . . . . .
O5 O 1.15065(16) 0.7130(2) 0.27288(16) 0.0455(8) Uani 1 1 d . . . . .
O6 O 0.64428(16) 0.65812(17) 0.26499(12) 0.0256(6) Uani 1 1 d . . . . .
O7 O 0.56675(16) 0.70308(18) 0.34222(12) 0.0295(6) Uani 1 1 d . . . . .
O8 O 0.81930(17) 0.3425(2) 0.31247(13) 0.0355(7) Uani 1 1 d . . . . .
O9 O 0.79267(17) 0.25032(18) 0.39909(13) 0.0347(7) Uani 1 1 d . . . . .
O10 O 0.62556(18) 0.4738(2) 0.53630(13) 0.0393(7) Uani 1 1 d . . . . .
O11 O 0.53563(15) 0.70382(17) 0.14163(13) 0.0258(6) Uani 1 1 d . . . . .
O12 O 0.45070(17) 0.7350(2) 0.21775(13) 0.0331(6) Uani 1 1 d . . . . .
O13 O 0.39745(16) 0.4605(2) -0.04464(13) 0.0353(7) Uani 1 1 d . . . . .
O14 O 0.26133(15) 0.4756(2) -0.07372(13) 0.0322(6) Uani 1 1 d . . . . .
O15 O 0.16947(16) 0.7458(2) 0.07749(15) 0.0379(7) Uani 1 1 d . . . . .
O16 O 0.80249(17) 0.34210(18) 0.15952(13) 0.0331(6) Uani 1 1 d . . . . .
H16A H 0.800342 0.383496 0.129239 0.050 Uiso 1 1 d R U . . .
H16B H 0.762422 0.353936 0.180029 0.050 Uiso 1 1 d R U . . .
O17 O 1.01649(17) 0.39213(19) 0.17582(15) 0.0408(7) Uani 1 1 d . . . . .
H17A H 1.056003 0.361524 0.163376 0.061 Uiso 1 1 d R U . . .
H17B H 1.010803 0.443754 0.154036 0.061 Uiso 1 1 d R U . . .
O18 O 1.0120(2) 0.4172(2) 0.33639(15) 0.0491(8) Uani 1 1 d . . . . .
H18A H 1.010495 0.383902 0.370589 0.074 Uiso 1 1 d R U . . .
H18B H 1.061435 0.431812 0.334559 0.074 Uiso 1 1 d R U . . .
C1 C 1.0643(2) 0.7300(3) 0.2716(2) 0.0333(9) Uani 1 1 d . . . . .
C2 C 1.0107(2) 0.6513(3) 0.25483(19) 0.0287(9) Uani 1 1 d . . . . .
H2 H 1.032671 0.589112 0.247433 0.034 Uiso 1 1 calc R U . . .
C3 C 0.9244(2) 0.6649(2) 0.24900(18) 0.0218(7) Uani 1 1 d . . . . .
C4 C 0.8923(2) 0.7574(2) 0.26387(18) 0.0235(8) Uani 1 1 d . . . . .
H4 H 0.834386 0.766832 0.261206 0.028 Uiso 1 1 calc R U . . .
C5 C 0.9469(2) 0.8348(3) 0.2825(2) 0.0274(8) Uani 1 1 d . . . . .
C6 C 1.0335(2) 0.8225(3) 0.2844(2) 0.0337(9) Uani 1 1 d . . . . .
H6 H 1.069935 0.875591 0.294157 0.040 Uiso 1 1 calc R U . . .
C7 C 0.8652(2) 0.5821(2) 0.22785(17) 0.0213(7) Uani 1 1 d . . . . .
C8 C 0.9135(2) 0.9315(3) 0.30337(19) 0.0274(8) Uani 1 1 d . . . . .
C9 C 1.2038(2) 0.7528(3) 0.3257(2) 0.0284(8) Uani 1 1 d . . . . .
C10 C 1.2834(3) 0.7765(3) 0.3130(2) 0.0378(10) Uani 1 1 d . . . . .
H10 H 1.297702 0.764824 0.269980 0.045 Uiso 1 1 calc R U . . .
N1 N 1.3410(2) 0.8153(3) 0.35924(18) 0.0461(10) Uani 1 1 d . . . . .
C12 C 1.3186(3) 0.8328(3) 0.4203(2) 0.0486(12) Uani 1 1 d . . . . .
H12 H 1.357394 0.863362 0.452430 0.058 Uiso 1 1 calc R U . . .
C13 C 1.2415(3) 0.8084(3) 0.4380(2) 0.0459(12) Uani 1 1 d . . . . .
H13 H 1.229143 0.819715 0.481640 0.055 Uiso 1 1 calc R U . . .
C14 C 1.1826(3) 0.7665(3) 0.3899(2) 0.0421(11) Uani 1 1 d . . . . .
H14 H 1.129909 0.747856 0.400374 0.050 Uiso 1 1 calc R U . . .
C15 C 0.6565(2) 0.4797(3) 0.47388(17) 0.0267(8) Uani 1 1 d . . . . .
C16 C 0.6261(2) 0.5543(3) 0.43084(18) 0.0306(9) Uani 1 1 d . . . . .
H16 H 0.589231 0.601121 0.444528 0.037 Uiso 1 1 calc R U . . .
C17 C 0.6508(2) 0.5595(2) 0.36652(17) 0.0226(7) Uani 1 1 d . . . . .
C18 C 0.7062(2) 0.4897(3) 0.34665(17) 0.0236(8) Uani 1 1 d . . . . .
H18 H 0.724746 0.494648 0.304516 0.028 Uiso 1 1 calc R U . . .
C19 C 0.7341(2) 0.4119(2) 0.38985(18) 0.0223(8) Uani 1 1 d . . . . .
C20 C 0.7096(2) 0.4076(3) 0.45416(18) 0.0252(8) Uani 1 1 d . . . . .
H20 H 0.728653 0.356740 0.483592 0.030 Uiso 1 1 calc R U . . .
C21 C 0.6174(2) 0.6446(3) 0.32163(18) 0.0237(8) Uani 1 1 d . . . . .
C22 C 0.7866(2) 0.3290(3) 0.36588(18) 0.0240(8) Uani 1 1 d . . . . .
C23 C 0.6805(3) 0.4853(3) 0.59528(19) 0.0357(10) Uani 1 1 d . . . . .
C24 C 0.7621(3) 0.5171(3) 0.5988(2) 0.0483(12) Uani 1 1 d . . . . .
H24 H 0.783768 0.530875 0.558812 0.058 Uiso 1 1 calc R U . . .
N2 N 0.8120(3) 0.5292(3) 0.6574(2) 0.0593(12) Uani 1 1 d . . . . .
C26 C 0.7799(4) 0.5096(4) 0.7134(3) 0.0684(18) Uani 1 1 d . . . . .
H26 H 0.814171 0.517305 0.754439 0.082 Uiso 1 1 calc R U . . .
C27 C 0.6977(4) 0.4782(5) 0.7144(2) 0.0713(18) Uani 1 1 d . . . . .
H27 H 0.677262 0.466898 0.755250 0.086 Uiso 1 1 calc R U . . .
C28 C 0.6464(3) 0.4640(4) 0.6540(2) 0.0544(13) Uani 1 1 d . . . . .
H28 H 0.591446 0.441033 0.652861 0.065 Uiso 1 1 calc R U . . .
C29 C 0.2416(2) 0.6890(3) 0.07391(19) 0.0266(8) Uani 1 1 d . . . . .
C30 C 0.3112(2) 0.7133(3) 0.11869(18) 0.0259(8) Uani 1 1 d . . . . .
H30 H 0.306840 0.760049 0.152194 0.031 Uiso 1 1 calc R U . . .
C31 C 0.3883(2) 0.6679(2) 0.11391(17) 0.0222(7) Uani 1 1 d . . . . .
C32 C 0.3943(2) 0.5969(3) 0.06417(18) 0.0240(8) Uani 1 1 d . . . . .
H32 H 0.445772 0.566842 0.060374 0.029 Uiso 1 1 calc R U . . .
C33 C 0.3228(2) 0.5714(3) 0.02018(17) 0.0226(8) Uani 1 1 d . . . . .
C34 C 0.2463(2) 0.6178(3) 0.02414(18) 0.0272(8) Uani 1 1 d . . . . .
H34 H 0.198964 0.601584 -0.005935 0.033 Uiso 1 1 calc R U . . .
C35 C 0.4630(2) 0.7027(2) 0.16169(18) 0.0228(8) Uani 1 1 d . . . . .
C36 C 0.3275(2) 0.4974(3) -0.03537(17) 0.0233(8) Uani 1 1 d . . . . .
C37 C 0.0934(2) 0.6998(3) 0.08018(19) 0.0281(8) Uani 1 1 d . . . . .
C38 C 0.0840(3) 0.6021(3) 0.0953(2) 0.0358(10) Uani 1 1 d . . . . .
H38 H 0.131880 0.562839 0.104016 0.043 Uiso 1 1 calc R U . . .
N3 N 0.0082(2) 0.5610(3) 0.09793(17) 0.0387(8) Uani 1 1 d . . . . .
C40 C -0.0598(3) 0.6180(3) 0.0868(2) 0.0416(11) Uani 1 1 d . . . . .
H40 H -0.112677 0.589681 0.087519 0.050 Uiso 1 1 calc R U . . .
C41 C -0.0545(3) 0.7168(3) 0.0745(2) 0.0440(11) Uani 1 1 d . . . . .
H41 H -0.103134 0.755136 0.068861 0.053 Uiso 1 1 calc R U . . .
C42 C 0.0226(3) 0.7604(3) 0.0703(2) 0.0405(10) Uani 1 1 d . . . . .
H42 H 0.027089 0.827469 0.061303 0.049 Uiso 1 1 calc R U . . .
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'
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 Tb1 Tb2 97.15(6) . 2_655 ?
O1 Tb1 O3 81.06(8) . 2_645 ?
O1 Tb1 O4 124.26(9) . 2_645 ?
O1 Tb1 O6 75.19(9) . . ?
O1 Tb1 O9 83.26(9) . 2_655 ?
O1 Tb1 O11 141.47(9) . . ?
O1 Tb1 O13 129.45(9) . 3_665 ?
O1 Tb1 O14 76.24(9) . 3_665 ?
O1 Tb1 C8 103.21(10) . 2_645 ?
O1 Tb1 C36 102.71(10) . 3_665 ?
O3 Tb1 Tb2 126.36(7) 2_645 2_655 ?
O3 Tb1 O4 53.27(8) 2_645 2_645 ?
O3 Tb1 O9 153.88(9) 2_645 2_655 ?
O3 Tb1 O13 83.58(9) 2_645 3_665 ?
O3 Tb1 O14 75.05(9) 2_645 3_665 ?
O3 Tb1 C8 26.67(9) 2_645 2_645 ?
O3 Tb1 C36 75.44(10) 2_645 3_665 ?
O4 Tb1 Tb2 88.37(6) 2_645 2_655 ?
O4 Tb1 C8 26.60(9) 2_645 2_645 ?
O4 Tb1 C36 95.38(10) 2_645 3_665 ?
O6 Tb1 Tb2 38.69(6) . 2_655 ?
O6 Tb1 O3 91.25(9) . 2_645 ?
O6 Tb1 O4 75.75(9) . 2_645 ?
O6 Tb1 O9 104.78(9) . 2_655 ?
O6 Tb1 O13 153.09(9) . 3_665 ?
O6 Tb1 O14 149.89(8) . 3_665 ?
O6 Tb1 C8 82.78(10) . 2_645 ?
O6 Tb1 C36 166.67(9) . 3_665 ?
O9 Tb1 Tb2 76.23(6) 2_655 2_655 ?
O9 Tb1 O4 150.35(9) 2_655 2_645 ?
O9 Tb1 O13 90.49(9) 2_655 3_665 ?
O9 Tb1 O14 81.02(9) 2_655 3_665 ?
O9 Tb1 C8 171.24(10) 2_655 2_645 ?
O9 Tb1 C36 87.88(10) 2_655 3_665 ?
O11 Tb1 Tb2 45.25(6) . 2_655 ?
O11 Tb1 O3 124.78(8) . 2_645 ?
O11 Tb1 O4 71.55(8) . 2_645 ?
O11 Tb1 O6 76.15(8) . . ?
O11 Tb1 O9 79.73(9) . 2_655 ?
O11 Tb1 O13 85.18(9) . 3_665 ?
O11 Tb1 O14 133.67(9) . 3_665 ?
O11 Tb1 C8 98.14(10) . 2_645 ?
O11 Tb1 C36 110.87(10) . 3_665 ?
O13 Tb1 Tb2 129.93(6) 3_665 2_655 ?
O13 Tb1 O4 80.07(10) 3_665 2_645 ?
O13 Tb1 O14 53.27(8) 3_665 3_665 ?
O13 Tb1 C8 80.85(10) 3_665 2_645 ?
O13 Tb1 C36 26.76(9) 3_665 3_665 ?
O14 Tb1 Tb2 156.93(6) 3_665 2_655 ?
O14 Tb1 O4 113.77(9) 3_665 2_645 ?
O14 Tb1 C8 94.67(10) 3_665 2_645 ?
O14 Tb1 C36 26.75(9) 3_665 3_665 ?
C8 Tb1 Tb2 108.38(8) 2_645 2_655 ?
C36 Tb1 Tb2 152.89(7) 3_665 2_655 ?
C36 Tb1 C8 84.95(11) 3_665 2_645 ?
O2 Tb2 Tb1 136.79(7) . 2_645 ?
O2 Tb2 O6 141.80(9) . 2_645 ?
O2 Tb2 O7 127.98(10) . 2_645 ?
O2 Tb2 O11 135.08(9) . 2_645 ?
O2 Tb2 O12 135.39(9) . 2_645 ?
O2 Tb2 O16 72.78(9) . . ?
O2 Tb2 O18 73.54(10) . . ?
O2 Tb2 C21 138.88(10) . 2_645 ?
O2 Tb2 C35 138.27(10) . 2_645 ?
O6 Tb2 Tb1 34.97(5) 2_645 2_645 ?
O6 Tb2 O11 64.47(7) 2_645 2_645 ?
O6 Tb2 C21 26.31(9) 2_645 2_645 ?
O6 Tb2 C35 75.24(8) 2_645 2_645 ?
O7 Tb2 Tb1 83.25(6) 2_645 2_645 ?
O7 Tb2 O6 51.52(8) 2_645 2_645 ?
O7 Tb2 O11 96.94(8) 2_645 2_645 ?
O7 Tb2 C21 25.38(9) 2_645 2_645 ?
O7 Tb2 C35 87.64(9) 2_645 2_645 ?
O8 Tb2 Tb1 55.84(7) . 2_645 ?
O8 Tb2 O2 80.95(10) . . ?
O8 Tb2 O6 76.72(9) . 2_645 ?
O8 Tb2 O7 125.26(9) . 2_645 ?
O8 Tb2 O11 71.49(8) . 2_645 ?
O8 Tb2 O12 120.12(9) . 2_645 ?
O8 Tb2 O16 79.49(9) . . ?
O8 Tb2 O18 85.29(10) . . ?
O8 Tb2 C21 100.87(10) . 2_645 ?
O8 Tb2 C35 96.12(10) . 2_645 ?
O11 Tb2 Tb1 35.76(5) 2_645 2_645 ?
O11 Tb2 C21 82.04(8) 2_645 2_645 ?
O11 Tb2 C35 25.35(8) 2_645 2_645 ?
O12 Tb2 Tb1 75.72(6) 2_645 2_645 ?
O12 Tb2 O6 82.80(9) 2_645 2_645 ?
O12 Tb2 O7 74.33(9) 2_645 2_645 ?
O12 Tb2 O11 49.00(8) 2_645 2_645 ?
O12 Tb2 O16 144.49(9) 2_645 . ?
O12 Tb2 O18 70.14(10) 2_645 . ?
O12 Tb2 C21 79.36(10) 2_645 2_645 ?
O12 Tb2 C35 24.00(9) 2_645 2_645 ?
O16 Tb2 Tb1 96.79(6) . 2_645 ?
O16 Tb2 O6 72.94(8) . 2_645 ?
O16 Tb2 O7 70.30(9) . 2_645 ?
O16 Tb2 O11 132.55(8) . 2_645 ?
O16 Tb2 O18 144.75(9) . . ?
O16 Tb2 C21 67.34(9) . 2_645 ?
O16 Tb2 C35 148.04(9) . 2_645 ?
O17 Tb2 Tb1 150.32(7) . 2_645 ?
O17 Tb2 O2 72.88(10) . . ?
O17 Tb2 O6 125.96(9) . 2_645 ?
O17 Tb2 O7 74.55(9) . 2_645 ?
O17 Tb2 O8 153.77(10) . . ?
O17 Tb2 O11 127.44(8) . 2_645 ?
O17 Tb2 O12 79.42(9) . 2_645 ?
O17 Tb2 O16 94.04(10) . . ?
O17 Tb2 O18 85.77(11) . . ?
O17 Tb2 C21 99.92(10) . 2_645 ?
O17 Tb2 C35 102.22(10) . 2_645 ?
O18 Tb2 Tb1 100.59(7) . 2_645 ?
O18 Tb2 O6 133.82(9) . 2_645 ?
O18 Tb2 O7 141.92(10) . 2_645 ?
O18 Tb2 O11 69.55(8) . 2_645 ?
O18 Tb2 C21 147.43(10) . 2_645 ?
O18 Tb2 C35 64.75(9) . 2_645 ?
C21 Tb2 Tb1 59.82(7) 2_645 2_645 ?
C21 Tb2 C35 82.74(9) 2_645 2_645 ?
C35 Tb2 Tb1 56.69(7) 2_645 2_645 ?
C7 O1 Tb1 163.7(2) . . ?
C7 O2 Tb2 168.3(3) . . ?
C8 O3 Tb1 95.6(2) . 2_655 ?
C8 O4 Tb1 90.8(2) . 2_655 ?
C9 O5 C1 117.5(3) . . ?
Tb1 O6 Tb2 106.35(9) . 2_655 ?
C21 O6 Tb1 150.9(2) . . ?
C21 O6 Tb2 90.4(2) . 2_655 ?
C21 O7 Tb2 96.5(2) . 2_655 ?
C22 O8 Tb2 154.3(2) . . ?
C22 O9 Tb1 117.4(2) . 2_645 ?
C23 O10 C15 119.5(3) . . ?
Tb1 O11 Tb2 98.99(8) . 2_655 ?
C35 O11 Tb1 137.9(2) . . ?
C35 O11 Tb2 82.71(19) . 2_655 ?
C35 O12 Tb2 104.1(2) . 2_655 ?
C36 O13 Tb1 93.3(2) . 3_665 ?
C36 O14 Tb1 91.6(2) . 3_665 ?
C37 O15 C29 119.7(3) . . ?
Tb2 O16 H16A 121.1 . . ?
Tb2 O16 H16B 105.9 . . ?
H16A O16 H16B 105.9 . . ?
Tb2 O17 H17A 124.8 . . ?
Tb2 O17 H17B 126.5 . . ?
H17A O17 H17B 107.8 . . ?
Tb2 O18 H18A 106.3 . . ?
Tb2 O18 H18B 122.7 . . ?
H18A O18 H18B 107.5 . . ?
C2 C1 O5 117.4(3) . . ?
C2 C1 C6 121.2(3) . . ?
C6 C1 O5 121.4(3) . . ?
C1 C2 H2 120.0 . . ?
C1 C2 C3 120.0(3) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 C4 119.4(3) . . ?
C2 C3 C7 121.0(3) . . ?
C4 C3 C7 119.6(3) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.8(3) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 C6 120.6(3) . . ?
C4 C5 C8 120.1(3) . . ?
C6 C5 C8 119.3(3) . . ?
C1 C6 C5 118.8(3) . . ?
C1 C6 H6 120.6 . . ?
C5 C6 H6 120.6 . . ?
O1 C7 O2 125.0(3) . . ?
O1 C7 C3 117.3(3) . . ?
O2 C7 C3 117.7(3) . . ?
O3 C8 Tb1 57.71(18) . 2_655 ?
O3 C8 C5 119.0(3) . . ?
O4 C8 Tb1 62.58(19) . 2_655 ?
O4 C8 O3 120.3(3) . . ?
O4 C8 C5 120.7(3) . . ?
C5 C8 Tb1 176.4(3) . 2_655 ?
O5 C9 C14 124.2(4) . . ?
C10 C9 O5 116.5(4) . . ?
C10 C9 C14 119.2(4) . . ?
C9 C10 H10 118.6 . . ?
N1 C10 C9 122.9(4) . . ?
N1 C10 H10 118.6 . . ?
C10 N1 C12 117.4(4) . . ?
N1 C12 H12 118.2 . . ?
N1 C12 C13 123.5(4) . . ?
C13 C12 H12 118.2 . . ?
C12 C13 H13 120.8 . . ?
C12 C13 C14 118.5(4) . . ?
C14 C13 H13 120.8 . . ?
C9 C14 H14 120.8 . . ?
C13 C14 C9 118.3(4) . . ?
C13 C14 H14 120.8 . . ?
C16 C15 O10 117.4(3) . . ?
C16 C15 C20 121.4(3) . . ?
C20 C15 O10 120.9(3) . . ?
C15 C16 H16 120.2 . . ?
C15 C16 C17 119.6(3) . . ?
C17 C16 H16 120.2 . . ?
C16 C17 C21 117.6(3) . . ?
C18 C17 C16 119.8(3) . . ?
C18 C17 C21 122.6(3) . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.1(3) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 C22 120.5(3) . . ?
C20 C19 C18 119.7(3) . . ?
C20 C19 C22 119.6(3) . . ?
C15 C20 C19 119.3(3) . . ?
C15 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
O6 C21 Tb2 63.30(18) . 2_655 ?
O6 C21 C17 120.0(3) . . ?
O7 C21 Tb2 58.15(18) . 2_655 ?
O7 C21 O6 120.8(3) . . ?
O7 C21 C17 119.0(3) . . ?
C17 C21 Tb2 168.7(2) . 2_655 ?
O8 C22 C19 117.9(3) . . ?
O9 C22 O8 124.0(3) . . ?
O9 C22 C19 118.1(3) . . ?
O10 C23 C28 114.9(4) . . ?
C24 C23 O10 125.2(4) . . ?
C24 C23 C28 119.9(4) . . ?
C23 C24 H24 118.6 . . ?
N2 C24 C23 122.8(5) . . ?
N2 C24 H24 118.6 . . ?
C26 N2 C24 117.6(5) . . ?
N2 C26 H26 118.3 . . ?
N2 C26 C27 123.3(5) . . ?
C27 C26 H26 118.3 . . ?
C26 C27 H27 120.4 . . ?
C28 C27 C26 119.3(5) . . ?
C28 C27 H27 120.4 . . ?
C23 C28 H28 121.5 . . ?
C27 C28 C23 117.0(5) . . ?
C27 C28 H28 121.5 . . ?
C30 C29 O15 116.2(3) . . ?
C30 C29 C34 121.0(3) . . ?
C34 C29 O15 122.6(3) . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 120.0(3) . . ?
C31 C30 H30 120.0 . . ?
C30 C31 C32 119.8(3) . . ?
C30 C31 C35 117.2(3) . . ?
C32 C31 C35 123.0(3) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 C31 119.6(3) . . ?
C33 C32 H32 120.2 . . ?
C32 C33 C36 121.0(3) . . ?
C34 C33 C32 120.7(3) . . ?
C34 C33 C36 118.2(3) . . ?
C29 C34 H34 120.6 . . ?
C33 C34 C29 118.9(3) . . ?
C33 C34 H34 120.6 . . ?
O11 C35 Tb2 71.94(18) . 2_655 ?
O11 C35 C31 119.0(3) . . ?
O12 C35 Tb2 51.85(18) . 2_655 ?
O12 C35 O11 122.4(3) . . ?
O12 C35 C31 118.4(3) . . ?
C31 C35 Tb2 161.2(2) . 2_655 ?
O13 C36 Tb1 59.97(18) . 3_665 ?
O13 C36 C33 120.1(3) . . ?
O14 C36 Tb1 61.62(18) . 3_665 ?
O14 C36 O13 120.7(3) . . ?
O14 C36 C33 119.1(3) . . ?
C33 C36 Tb1 168.5(2) . 3_665 ?
O15 C37 C42 116.0(4) . . ?
C38 C37 O15 124.6(3) . . ?
C38 C37 C42 119.3(4) . . ?
C37 C38 H38 118.8 . . ?
N3 C38 C37 122.3(4) . . ?
N3 C38 H38 118.8 . . ?
C40 N3 C38 118.6(4) . . ?
N3 C40 H40 119.0 . . ?
N3 C40 C41 121.9(4) . . ?
C41 C40 H40 119.0 . . ?
C40 C41 H41 119.8 . . ?
C40 C41 C42 120.5(4) . . ?
C42 C41 H41 119.8 . . ?
C37 C42 H42 121.3 . . ?
C41 C42 C37 117.3(4) . . ?
C41 C42 H42 121.3 . . ?
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 Tb2 3.9433(3) 2_655 ?
Tb1 O1 2.270(2) . ?
Tb1 O3 2.387(2) 2_645 ?
Tb1 O4 2.495(3) 2_645 ?
Tb1 O6 2.355(2) . ?
Tb1 O9 2.395(2) 2_655 ?
Tb1 O11 2.333(2) . ?
Tb1 O13 2.424(2) 3_665 ?
Tb1 O14 2.460(2) 3_665 ?
Tb1 C8 2.811(4) 2_645 ?
Tb1 C36 2.795(3) 3_665 ?
Tb2 O2 2.321(2) . ?
Tb2 O6 2.569(2) 2_645 ?
Tb2 O7 2.458(2) 2_645 ?
Tb2 O8 2.302(3) . ?
Tb2 O11 2.835(2) 2_645 ?
Tb2 O12 2.399(3) 2_645 ?
Tb2 O16 2.434(2) . ?
Tb2 O17 2.299(3) . ?
Tb2 O18 2.449(3) . ?
Tb2 C21 2.875(3) 2_645 ?
Tb2 C35 2.958(3) 2_645 ?
O1 C7 1.237(4) . ?
O2 C7 1.247(4) . ?
O3 C8 1.268(4) . ?
O4 C8 1.259(4) . ?
O5 C1 1.397(4) . ?
O5 C9 1.376(4) . ?
O6 C21 1.274(4) . ?
O7 C21 1.240(4) . ?
O8 C22 1.260(4) . ?
O9 C22 1.251(4) . ?
O10 C15 1.401(4) . ?
O10 C23 1.384(5) . ?
O11 C35 1.277(4) . ?
O12 C35 1.241(4) . ?
O13 C36 1.261(4) . ?
O14 C36 1.259(4) . ?
O15 C29 1.397(4) . ?
O15 C37 1.374(4) . ?
O16 H16A 0.8214 . ?
O16 H16B 0.8201 . ?
O17 H17A 0.8207 . ?
O17 H17B 0.8213 . ?
O18 H18A 0.8204 . ?
O18 H18B 0.8216 . ?
C1 C2 1.381(5) . ?
C1 C6 1.381(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.383(5) . ?
C3 C4 1.400(5) . ?
C3 C7 1.492(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.384(5) . ?
C5 C6 1.391(5) . ?
C5 C8 1.493(5) . ?
C6 H6 0.9300 . ?
C9 C10 1.369(5) . ?
C9 C14 1.379(6) . ?
C10 H10 0.9300 . ?
C10 N1 1.326(5) . ?
N1 C12 1.336(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.367(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.378(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.373(5) . ?
C15 C20 1.383(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.394(5) . ?
C17 C18 1.388(5) . ?
C17 C21 1.513(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.396(5) . ?
C19 C20 1.392(5) . ?
C19 C22 1.515(5) . ?
C20 H20 0.9300 . ?
C23 C24 1.368(6) . ?
C23 C28 1.387(6) . ?
C24 H24 0.9300 . ?
C24 N2 1.338(6) . ?
N2 C26 1.318(7) . ?
C26 H26 0.9300 . ?
C26 C27 1.385(8) . ?
C27 H27 0.9300 . ?
C27 C28 1.380(7) . ?
C28 H28 0.9300 . ?
C29 C30 1.375(5) . ?
C29 C34 1.393(5) . ?
C30 H30 0.9300 . ?
C30 C31 1.392(5) . ?
C31 C32 1.393(5) . ?
C31 C35 1.505(5) . ?
C32 H32 0.9300 . ?
C32 C33 1.393(5) . ?
C33 C34 1.387(5) . ?
C33 C36 1.503(5) . ?
C34 H34 0.9300 . ?
C37 C38 1.368(5) . ?
C37 C42 1.391(5) . ?
C38 H38 0.9300 . ?
C38 N3 1.342(5) . ?
N3 C40 1.330(5) . ?
C40 H40 0.9300 . ?
C40 C41 1.364(6) . ?
C41 H41 0.9300 . ?
C41 C42 1.379(6) . ?
C42 H42 0.9300 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O16 H16A O14 0.82 2.36 3.099(4) 150.8 3_665 yes
O16 H16B O3 0.82 1.97 2.696(4) 147.2 2_645 yes
O17 H17A N1 0.82 1.87 2.680(4) 168.1 2_745 yes
O17 H17B N3 0.82 1.94 2.756(4) 173.6 1_655 yes
O18 H18B N2 0.82 2.08 2.896(6) 173.0 3_766 yes
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 O1 C7 O2 -34.5(11) . . . . ?
Tb1 O1 C7 C3 145.0(7) . . . . ?
Tb1 O3 C8 O4 0.0(4) 2_655 . . . ?
Tb1 O3 C8 C5 178.3(3) 2_655 . . . ?
Tb1 O4 C8 O3 0.0(4) 2_655 . . . ?
Tb1 O4 C8 C5 -178.3(3) 2_655 . . . ?
Tb1 O6 C21 Tb2 -126.2(5) . . . 2_655 ?
Tb1 O6 C21 O7 -117.4(4) . . . . ?
Tb1 O6 C21 C17 66.0(6) . . . . ?
Tb1 O9 C22 O8 -13.9(5) 2_645 . . . ?
Tb1 O9 C22 C19 163.8(2) 2_645 . . . ?
Tb1 O11 C35 Tb2 95.4(3) . . . 2_655 ?
Tb1 O11 C35 O12 83.1(4) . . . . ?
Tb1 O11 C35 C31 -101.4(4) . . . . ?
Tb1 O13 C36 O14 10.8(4) 3_665 . . . ?
Tb1 O13 C36 C33 -166.7(3) 3_665 . . . ?
Tb1 O14 C36 O13 -10.6(4) 3_665 . . . ?
Tb1 O14 C36 C33 166.9(3) 3_665 . . . ?
Tb2 O2 C7 O1 -47.9(15) . . . . ?
Tb2 O2 C7 C3 132.7(12) . . . . ?
Tb2 O6 C21 O7 8.8(3) 2_655 . . . ?
Tb2 O6 C21 C17 -167.7(3) 2_655 . . . ?
Tb2 O7 C21 O6 -9.3(4) 2_655 . . . ?
Tb2 O7 C21 C17 167.3(3) 2_655 . . . ?
Tb2 O8 C22 O9 -41.2(8) . . . . ?
Tb2 O8 C22 C19 141.1(5) . . . . ?
Tb2 O11 C35 O12 -12.2(3) 2_655 . . . ?
Tb2 O11 C35 C31 163.3(3) 2_655 . . . ?
Tb2 O12 C35 O11 14.9(4) 2_655 . . . ?
Tb2 O12 C35 C31 -160.7(2) 2_655 . . . ?
O5 C1 C2 C3 -176.3(4) . . . . ?
O5 C1 C6 C5 -179.9(4) . . . . ?
O5 C9 C10 N1 180.0(4) . . . . ?
O5 C9 C14 C13 -179.2(4) . . . . ?
O10 C15 C16 C17 -176.0(3) . . . . ?
O10 C15 C20 C19 175.4(3) . . . . ?
O10 C23 C24 N2 178.4(4) . . . . ?
O10 C23 C28 C27 -177.4(4) . . . . ?
O15 C29 C30 C31 -173.0(3) . . . . ?
O15 C29 C34 C33 173.8(3) . . . . ?
O15 C37 C38 N3 179.3(4) . . . . ?
O15 C37 C42 C41 -178.3(4) . . . . ?
C1 O5 C9 C10 -151.0(4) . . . . ?
C1 O5 C9 C14 31.4(5) . . . . ?
C1 C2 C3 C4 -3.5(6) . . . . ?
C1 C2 C3 C7 177.2(4) . . . . ?
C2 C1 C6 C5 2.3(7) . . . . ?
C2 C3 C4 C5 1.6(6) . . . . ?
C2 C3 C7 O1 -164.0(4) . . . . ?
C2 C3 C7 O2 15.5(5) . . . . ?
C3 C4 C5 C6 2.2(6) . . . . ?
C3 C4 C5 C8 -175.5(3) . . . . ?
C4 C3 C7 O1 16.7(5) . . . . ?
C4 C3 C7 O2 -163.9(4) . . . . ?
C4 C5 C6 C1 -4.1(6) . . . . ?
C4 C5 C8 O3 9.3(6) . . . . ?
C4 C5 C8 O4 -172.4(4) . . . . ?
C6 C1 C2 C3 1.5(6) . . . . ?
C6 C5 C8 O3 -168.5(4) . . . . ?
C6 C5 C8 O4 9.8(6) . . . . ?
C7 C3 C4 C5 -179.0(3) . . . . ?
C8 C5 C6 C1 173.6(4) . . . . ?
C9 O5 C1 C2 -137.2(4) . . . . ?
C9 O5 C1 C6 44.9(6) . . . . ?
C9 C10 N1 C12 -1.1(7) . . . . ?
C10 C9 C14 C13 3.3(6) . . . . ?
C10 N1 C12 C13 3.5(7) . . . . ?
N1 C12 C13 C14 -2.4(7) . . . . ?
C12 C13 C14 C9 -1.1(6) . . . . ?
C14 C9 C10 N1 -2.2(6) . . . . ?
C15 O10 C23 C24 10.5(6) . . . . ?
C15 O10 C23 C28 -171.0(4) . . . . ?
C15 C16 C17 C18 -0.4(6) . . . . ?
C15 C16 C17 C21 -178.5(3) . . . . ?
C16 C15 C20 C19 1.3(6) . . . . ?
C16 C17 C18 C19 2.8(5) . . . . ?
C16 C17 C21 Tb2 69.1(14) . . . 2_655 ?
C16 C17 C21 O6 173.3(3) . . . . ?
C16 C17 C21 O7 -3.3(5) . . . . ?
C17 C18 C19 C20 -3.2(5) . . . . ?
C17 C18 C19 C22 173.1(3) . . . . ?
C18 C17 C21 Tb2 -109.0(13) . . . 2_655 ?
C18 C17 C21 O6 -4.8(5) . . . . ?
C18 C17 C21 O7 178.6(3) . . . . ?
C18 C19 C20 C15 1.2(5) . . . . ?
C18 C19 C22 O8 15.1(5) . . . . ?
C18 C19 C22 O9 -162.7(3) . . . . ?
C20 C15 C16 C17 -1.7(6) . . . . ?
C20 C19 C22 O8 -168.6(3) . . . . ?
C20 C19 C22 O9 13.6(5) . . . . ?
C21 C17 C18 C19 -179.1(3) . . . . ?
C22 C19 C20 C15 -175.2(3) . . . . ?
C23 O10 C15 C16 -117.6(4) . . . . ?
C23 O10 C15 C20 68.2(5) . . . . ?
C23 C24 N2 C26 -0.3(7) . . . . ?
C24 C23 C28 C27 1.2(7) . . . . ?
C24 N2 C26 C27 -0.5(8) . . . . ?
N2 C26 C27 C28 1.6(9) . . . . ?
C26 C27 C28 C23 -1.9(8) . . . . ?
C28 C23 C24 N2 -0.1(7) . . . . ?
C29 O15 C37 C38 15.9(6) . . . . ?
C29 O15 C37 C42 -167.9(3) . . . . ?
C29 C30 C31 C32 -0.8(5) . . . . ?
C29 C30 C31 C35 176.2(3) . . . . ?
C30 C29 C34 C33 -0.1(6) . . . . ?
C30 C31 C32 C33 -0.7(5) . . . . ?
C30 C31 C35 Tb2 -24.1(10) . . . 2_655 ?
C30 C31 C35 O11 -146.0(3) . . . . ?
C30 C31 C35 O12 29.7(5) . . . . ?
C31 C32 C33 C34 1.8(5) . . . . ?
C31 C32 C33 C36 178.2(3) . . . . ?
C32 C31 C35 Tb2 152.7(6) . . . 2_655 ?
C32 C31 C35 O11 30.9(5) . . . . ?
C32 C31 C35 O12 -153.5(3) . . . . ?
C32 C33 C34 C29 -1.4(6) . . . . ?
C32 C33 C36 Tb1 -90.3(13) . . . 3_665 ?
C32 C33 C36 O13 -3.1(5) . . . . ?
C32 C33 C36 O14 179.4(3) . . . . ?
C34 C29 C30 C31 1.2(6) . . . . ?
C34 C33 C36 Tb1 86.2(13) . . . 3_665 ?
C34 C33 C36 O13 173.4(3) . . . . ?
C34 C33 C36 O14 -4.2(5) . . . . ?
C35 C31 C32 C33 -177.5(3) . . . . ?
C36 C33 C34 C29 -177.9(3) . . . . ?
C37 O15 C29 C30 -131.0(4) . . . . ?
C37 O15 C29 C34 54.8(5) . . . . ?
C37 C38 N3 C40 -1.4(6) . . . . ?
C38 C37 C42 C41 -1.9(6) . . . . ?
C38 N3 C40 C41 -1.5(6) . . . . ?
N3 C40 C41 C42 2.7(7) . . . . ?
C40 C41 C42 C37 -0.9(7) . . . . ?
C42 C37 C38 N3 3.2(6) . . . . ?
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 0.500 0.000 1.000 258 6 '2 H2O'
2 0.000 0.500 0.500 258 6 '2 H2O'
