#------------------------------------------------------------------------------
#$Date: 2015-07-11 00:17:09 +0300 (Sat, 11 Jul 2015) $
#$Revision: 143498 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/52/7035254.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_7035254
loop_
_publ_author_name
'Bag, Partha Pratim'
'Wang, Xu-Sheng'
'Cao, Rong'
_publ_section_title
;
 Microwave-assisted large scale synthesis of lanthanide metal-organic
 frameworks (Ln-MOFs), having a preferred conformation and
 photoluminescence properties.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11954
_journal_page_last               11962
_journal_paper_doi               10.1039/c5dt01598g
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C30 H27 Cl N5 O14 Yb'
_chemical_formula_weight         890.06
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-03-10 deposited with the CCDC.
2015-05-26 downloaded from the CCDC.
;
_cell_angle_alpha                106.107(3)
_cell_angle_beta                 98.869(2)
_cell_angle_gamma                100.650(3)
_cell_formula_units_Z            2
_cell_length_a                   9.4951(3)
_cell_length_b                   12.5595(4)
_cell_length_c                   18.9191(6)
_cell_measurement_reflns_used    8857
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      73.56
_cell_measurement_theta_min      3.74
_cell_volume                     2079.23(12)
_computing_cell_refinement
'CrysAlisPro, Agilent Technologies, Version 1.171.37.33'
_computing_data_collection
'CrysAlisPro, Agilent Technologies, Version 1.171.37.33'
_computing_data_reduction
'CrysAlisPro, Agilent Technologies, Version 1.171.37.33'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_sigmaI/netI    0.0427
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            10762
_diffrn_reflns_theta_full        74.23
_diffrn_reflns_theta_max         74.23
_diffrn_reflns_theta_min         3.77
_exptl_absorpt_coefficient_mu    5.298
_exptl_absorpt_correction_T_max  0.875
_exptl_absorpt_correction_T_min  0.789
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'CrysAlisPro, Agilent Technologies, Version 1.171.37.33'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             882
_exptl_crystal_size_max          0.0563
_exptl_crystal_size_mid          0.0372
_exptl_crystal_size_min          0.0251
_platon_squeeze_details
;
;
_refine_diff_density_max         3.137
_refine_diff_density_min         -2.562
_refine_diff_density_rms         0.195
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         7962
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0632
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1124P)²+12.8534P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1816
_refine_ls_wR_factor_ref         0.1842
_reflns_number_gt                6872
_reflns_number_total             7962
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt01598g2.cif
_cod_data_source_block           yb_final
_cod_depositor_comments
'Adding full bibliography for 7035246--7035254.cif.'
_cod_original_cell_volume        2079.23(11)
_cod_database_code               7035254
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Yb1 Yb -0.76587(3) -0.98219(3) -0.996087(15) 0.02357(14) Uani 1 1 d .
O1 O -0.5422(5) -0.9705(4) -0.9123(2) 0.0280(9) Uani 1 1 d .
O2 O -0.3110(5) -0.9796(5) -0.8812(2) 0.0315(10) Uani 1 1 d .
O5 O 0.0024(5) -0.1088(4) -0.0757(3) 0.0315(10) Uani 1 1 d .
N1 N -0.4322(6) -0.8411(6) -0.6327(3) 0.0316(7) Uani 1 1 d .
O6 O -0.2365(5) -0.1812(5) -0.1163(3) 0.0380(12) Uani 1 1 d .
N2 N 0.0054(6) -0.8471(5) -0.3181(3) 0.0265(11) Uani 1 1 d .
O3 O 0.1065(5) -0.8729(5) -0.0612(3) 0.0351(11) Uani 1 1 d .
O4 O -0.1395(5) -0.9289(5) -0.0950(3) 0.0356(11) Uani 1 1 d .
N3 N -0.0455(7) -0.3896(5) -0.3273(3) 0.0308(12) Uani 1 1 d .
C10 C -0.0759(6) -0.7677(5) -0.4216(3) 0.0231(12) Uani 1 1 d .
C30 C -0.1084(7) -0.1768(6) -0.1230(4) 0.0310(14) Uani 1 1 d .
C2 C -0.4341(6) -0.9236(6) -0.7830(3) 0.0235(12) Uani 1 1 d .
C12 C -0.0945(8) -0.5809(6) -0.4267(3) 0.0281(13) Uani 1 1 d .
C1 C -0.4301(7) -0.9621(6) -0.8660(3) 0.0245(12) Uani 1 1 d .
C11 C -0.0192(6) -0.6515(5) -0.3978(3) 0.0240(12) Uani 1 1 d .
O7 O -0.5772(6) -0.8017(5) -0.9895(4) 0.0501(14) Uani 1 1 d .
C6 C -0.5596(7) -0.9036(7) -0.7596(3) 0.0354(9) Uani 1 1 d .
H6 H -0.6478 -0.9178 -0.7958 0.042 Uiso 1 1 calc R
C8 C -0.2890(7) -0.7465(7) -0.4984(3) 0.0354(9) Uani 1 1 d .
C3 C -0.3076(6) -0.9036(6) -0.7288(3) 0.0267(13) Uani 1 1 d .
H3 H -0.2200 -0.9188 -0.7434 0.032 Uiso 1 1 calc R
C5 C -0.5578(7) -0.8633(7) -0.6842(3) 0.0335(15) Uani 1 1 d .
H5 H -0.6451 -0.8509 -0.6682 0.040 Uiso 1 1 calc R
C13 C -0.2299(8) -0.6280(7) -0.4775(3) 0.0318(14) Uani 1 1 d .
C4 C -0.3100(7) -0.8615(7) -0.6534(3) 0.0322(15) Uani 1 1 d .
H4 H -0.2234 -0.8471 -0.6160 0.039 Uiso 1 1 calc R
C27 C -0.0838(7) -0.2575(6) -0.1946(4) 0.0317(14) Uani 1 1 d .
C20 C -0.0087(7) -0.8735(6) -0.1809(4) 0.0306(14) Uani 1 1 d .
C9 C -0.2135(7) -0.8170(6) -0.4716(3) 0.0287(13) Uani 1 1 d .
C22 C -0.1213(7) -0.8522(6) -0.2956(4) 0.0320(14) Uani 1 1 d .
H22 H -0.2055 -0.8467 -0.3275 0.038 Uiso 1 1 calc R
C17 C 0.0117(8) -0.8448(6) -0.3974(4) 0.0292(13) Uani 1 1 d .
H17A H 0.1153 -0.8186 -0.3998 0.035 Uiso 1 1 calc R
H17B H -0.0264 -0.9233 -0.4330 0.035 Uiso 1 1 calc R
C19 C 0.1220(8) -0.8665(7) -0.2054(5) 0.0387(17) Uani 1 1 d .
H19 H 0.2080 -0.8700 -0.1738 0.046 Uiso 1 1 calc R
C21 C -0.1309(7) -0.8652(6) -0.2268(4) 0.0312(14) Uani 1 1 d .
H21 H -0.2213 -0.8684 -0.2109 0.037 Uiso 1 1 calc R
C16 C 0.1245(7) -0.5983(6) -0.3405(4) 0.0357(15) Uani 1 1 d .
H16A H 0.1637 -0.6583 -0.3265 0.054 Uiso 1 1 calc R
H16B H 0.1080 -0.5450 -0.2955 0.054 Uiso 1 1 calc R
H16C H 0.1950 -0.5571 -0.3623 0.054 Uiso 1 1 calc R
C26 C 0.0554(8) -0.2602(6) -0.2049(4) 0.0382(16) Uani 1 1 d .
H26 H 0.1385 -0.2160 -0.1661 0.046 Uiso 1 1 calc R
C28 C -0.2023(8) -0.3242(7) -0.2501(4) 0.0367(16) Uani 1 1 d .
H28 H -0.2989 -0.3241 -0.2425 0.044 Uiso 1 1 calc R
C25 C 0.0728(8) -0.3276(6) -0.2721(4) 0.0373(16) Uani 1 1 d .
H25 H 0.1686 -0.3306 -0.2799 0.045 Uiso 1 1 calc R
C29 C -0.1820(8) -0.3906(7) -0.3162(4) 0.0365(15) Uani 1 1 d .
H29 H -0.2644 -0.4376 -0.3545 0.044 Uiso 1 1 calc R
C24 C -0.0253(9) -0.4547(6) -0.4029(4) 0.0363(16) Uani 1 1 d .
H24A H 0.0811 -0.4437 -0.4017 0.044 Uiso 1 1 calc R
H24B H -0.0683 -0.4228 -0.4411 0.044 Uiso 1 1 calc R
C23 C -0.0144(8) -0.8925(7) -0.1053(4) 0.0351(15) Uani 1 1 d .
C18 C 0.1282(8) -0.8547(7) -0.2749(5) 0.0386(16) Uani 1 1 d .
H18 H 0.2170 -0.8518 -0.2924 0.046 Uiso 1 1 calc R
C7 C -0.4390(7) -0.7979(7) -0.5498(3) 0.0354(9) Uani 1 1 d .
H7A H -0.4976 -0.7397 -0.5431 0.042 Uiso 1 1 calc R
H7B H -0.4897 -0.8621 -0.5352 0.042 Uiso 1 1 calc R
C14 C -0.3151(10) -0.5559(9) -0.5113(4) 0.051(2) Uani 1 1 d .
H14A H -0.3958 -0.5433 -0.4858 0.077 Uiso 1 1 calc R
H14B H -0.3550 -0.5957 -0.5652 0.077 Uiso 1 1 calc R
H14C H -0.2493 -0.4822 -0.5047 0.077 Uiso 1 1 calc R
C15 C -0.2746(11) -0.9443(8) -0.4967(5) 0.055(2) Uani 1 1 d .
H15A H -0.3739 -0.9634 -0.5279 0.083 Uiso 1 1 calc R
H15B H -0.2783 -0.9699 -0.4525 0.083 Uiso 1 1 calc R
H15C H -0.2115 -0.9824 -0.5262 0.083 Uiso 1 1 calc R
O8 O -0.7229(6) -1.1791(5) -1.0281(3) 0.0433(13) Uani 1 1 d .
N4 N -0.1008(7) -0.1607(6) -0.3986(3) 0.0316(7) Uani 1 1 d D
O14 O 0.3786(9) -0.3165(10) -0.1724(4) 0.094(3) Uani 1 1 d .
O12 O 0.4008(7) -0.3628(6) -0.2883(4) 0.0545(16) Uani 1 1 d .
N5 N 0.4195(6) -0.3705(6) -0.2244(3) 0.0316(7) Uani 1 1 d .
O13 O 0.4858(11) -0.4460(9) -0.2135(7) 0.094(3) Uani 1 1 d .
O11 O -0.2164(13) -0.2442(13) -0.4264(6) 0.115(4) Uani 1 1 d .
O10 O -0.0075(14) -0.1194(14) -0.4289(8) 0.176(8) Uani 1 1 d D
O9 O -0.0583(16) -0.1307(13) -0.3292(4) 0.218(11) Uani 1 1 d D
Cl1 Cl -0.4990(3) -1.1478(3) -0.6760(2) 0.0960(12) Uani 1 1 d .
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'
Yb Yb -7.2108 4.4329 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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'
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
O1 Yb1 O3 143.05(18) . 1_454
O1 Yb1 O5 145.07(17) . 1_444
O3 Yb1 O5 71.76(17) 1_454 1_444
O1 Yb1 O2 101.04(14) . 2_433
O3 Yb1 O2 76.21(16) 1_454 2_433
O5 Yb1 O2 82.16(16) 1_444 2_433
O1 Yb1 O4 78.45(15) . 2_434
O3 Yb1 O4 124.85(15) 1_454 2_434
O5 Yb1 O4 79.51(17) 1_444 2_434
O2 Yb1 O4 144.71(19) 2_433 2_434
O1 Yb1 O8 73.43(17) . .
O3 Yb1 O8 136.73(18) 1_454 .
O5 Yb1 O8 74.38(17) 1_444 .
O2 Yb1 O8 73.19(19) 2_433 .
O4 Yb1 O8 72.94(19) 2_434 .
O1 Yb1 O6 78.28(16) . 2_444
O3 Yb1 O6 81.39(18) 1_454 2_444
O5 Yb1 O6 120.91(15) 1_444 2_444
O2 Yb1 O6 140.47(19) 2_433 2_444
O4 Yb1 O6 74.51(19) 2_434 2_444
O8 Yb1 O6 140.26(19) . 2_444
O1 Yb1 O7 71.95(19) . .
O3 Yb1 O7 72.12(18) 1_454 .
O5 Yb1 O7 139.90(19) 1_444 .
O2 Yb1 O7 72.9(2) 2_433 .
O4 Yb1 O7 136.9(2) 2_434 .
O8 Yb1 O7 124.8(2) . .
O6 Yb1 O7 69.4(2) 2_444 .
O1 Yb1 O5 116.84(13) . 2_444
O3 Yb1 O5 64.91(15) 1_454 2_444
O5 Yb1 O5 75.20(15) 1_444 2_444
O2 Yb1 O5 139.39(14) 2_433 2_444
O4 Yb1 O5 62.69(15) 2_434 2_444
O8 Yb1 O5 129.61(17) . 2_444
O6 Yb1 O5 45.71(13) 2_444 2_444
O7 Yb1 O5 104.26(17) . 2_444
O1 Yb1 C30 96.44(16) . 2_444
O3 Yb1 C30 73.33(18) 1_454 2_444
O5 Yb1 C30 98.79(17) 1_444 2_444
O2 Yb1 C30 147.44(18) 2_433 2_444
O4 Yb1 C30 65.77(19) 2_434 2_444
O8 Yb1 C30 138.7(2) . 2_444
O6 Yb1 C30 22.16(17) 2_444 2_444
O7 Yb1 C30 87.0(2) . 2_444
O5 Yb1 C30 23.62(15) 2_444 2_444
O1 Yb1 Yb1 140.78(10) . 2_333
O3 Yb1 Yb1 61.90(11) 1_454 2_333
O5 Yb1 Yb1 42.33(11) 1_444 2_333
O2 Yb1 Yb1 116.88(10) 2_433 2_333
O4 Yb1 Yb1 65.06(10) 2_434 2_333
O8 Yb1 Yb1 107.03(13) . 2_333
O6 Yb1 Yb1 78.58(11) 2_444 2_333
O7 Yb1 Yb1 126.94(13) . 2_333
O5 Yb1 Yb1 32.87(8) 2_444 2_333
C30 Yb1 Yb1 56.48(13) 2_444 2_333
C1 O1 Yb1 176.6(4) . .
C1 O2 Yb1 129.7(4) . 2_433
C30 O5 Yb1 173.0(4) . 1_666
C30 O5 Yb1 81.7(4) . 2_444
Yb1 O5 Yb1 104.80(15) 1_666 2_444
C4 N1 C5 121.1(6) . .
C4 N1 C7 121.6(5) . .
C5 N1 C7 117.2(5) . .
C30 O6 Yb1 107.9(4) . 2_444
C22 N2 C18 122.1(6) . .
C22 N2 C17 120.1(6) . .
C18 N2 C17 117.5(5) . .
C23 O3 Yb1 135.5(5) . 1_656
C23 O4 Yb1 135.1(4) . 2_434
C29 N3 C25 120.7(6) . .
C29 N3 C24 119.2(6) . .
C25 N3 C24 120.0(6) . .
C11 C10 C9 120.7(6) . .
C11 C10 C17 120.4(6) . .
C9 C10 C17 118.8(6) . .
O6 C30 O5 124.4(6) . .
O6 C30 C27 117.4(6) . .
O5 C30 C27 118.2(6) . .
O6 C30 Yb1 50.0(3) . 2_444
O5 C30 Yb1 74.7(4) . 2_444
C27 C30 Yb1 165.4(4) . 2_444
C6 C2 C3 118.6(5) . .
C6 C2 C1 121.5(5) . .
C3 C2 C1 119.8(5) . .
C13 C12 C11 120.1(6) . .
C13 C12 C24 121.0(6) . .
C11 C12 C24 118.9(6) . .
O1 C1 O2 125.7(5) . .
O1 C1 C2 117.8(5) . .
O2 C1 C2 116.4(5) . .
C10 C11 C12 120.2(6) . .
C10 C11 C16 120.5(6) . .
C12 C11 C16 119.3(6) . .
C5 C6 C2 120.1(6) . .
C9 C8 C13 121.5(6) . .
C9 C8 C7 119.1(7) . .
C13 C8 C7 119.4(7) . .
C4 C3 C2 119.4(6) . .
N1 C5 C6 120.1(6) . .
C12 C13 C8 118.7(6) . .
C12 C13 C14 122.3(7) . .
C8 C13 C14 119.0(7) . .
N1 C4 C3 120.6(6) . .
C28 C27 C26 119.8(7) . .
C28 C27 C30 119.3(6) . .
C26 C27 C30 120.8(6) . .
C21 C20 C19 118.6(6) . .
C21 C20 C23 121.8(6) . .
C19 C20 C23 119.5(6) . .
C8 C9 C10 118.7(6) . .
C8 C9 C15 121.2(7) . .
C10 C9 C15 120.1(7) . .
N2 C22 C21 120.4(6) . .
C10 C17 N2 112.5(5) . .
C18 C19 C20 120.5(7) . .
C22 C21 C20 119.6(6) . .
C27 C26 C25 118.9(7) . .
C29 C28 C27 120.0(7) . .
N3 C25 C26 120.4(6) . .
N3 C29 C28 120.0(7) . .
N3 C24 C12 113.7(5) . .
O3 C23 O4 127.2(7) . .
O3 C23 C20 116.1(6) . .
O4 C23 C20 116.6(6) . .
N2 C18 C19 118.7(6) . .
C8 C7 N1 112.6(5) . .
O10 N4 O9 111.9(11) . .
O10 N4 O11 131.2(10) . .
O9 N4 O11 115.2(9) . .
O14 N5 O12 126.4(8) . .
O14 N5 O13 117.2(9) . .
O12 N5 O13 116.3(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Yb1 O1 2.400(4) .
Yb1 O3 2.442(5) 1_454
Yb1 O5 2.448(5) 1_444
Yb1 O2 2.487(4) 2_433
Yb1 O4 2.489(5) 2_434
Yb1 O8 2.503(5) .
Yb1 O6 2.506(5) 2_444
Yb1 O7 2.576(6) .
Yb1 O5 3.037(5) 2_444
Yb1 C30 3.115(6) 2_444
Yb1 Yb1 4.3608(6) 2_333
O1 C1 1.238(8) .
O2 C1 1.252(7) .
O2 Yb1 2.487(4) 2_433
O5 C30 1.262(8) .
O5 Yb1 2.448(4) 1_666
O5 Yb1 3.037(5) 2_444
N1 C4 1.326(8) .
N1 C5 1.348(9) .
N1 C7 1.526(8) .
O6 C30 1.235(8) .
O6 Yb1 2.506(5) 2_444
N2 C22 1.333(9) .
N2 C18 1.350(9) .
N2 C17 1.519(8) .
O3 C23 1.250(9) .
O3 Yb1 2.442(5) 1_656
O4 C23 1.256(9) .
O4 Yb1 2.489(5) 2_434
N3 C29 1.343(9) .
N3 C25 1.350(10) .
N3 C24 1.499(8) .
C10 C11 1.376(9) .
C10 C9 1.407(8) .
C10 C17 1.505(9) .
C30 C27 1.529(9) .
C30 Yb1 3.115(6) 2_444
C2 C6 1.375(9) .
C2 C3 1.387(8) .
C2 C1 1.517(7) .
C12 C13 1.395(10) .
C12 C11 1.407(9) .
C12 C24 1.508(10) .
C11 C16 1.513(8) .
C6 C5 1.372(9) .
C8 C9 1.388(11) .
C8 C13 1.408(11) .
C8 C7 1.509(9) .
C3 C4 1.384(8) .
C13 C14 1.522(10) .
C27 C28 1.368(10) .
C27 C26 1.370(10) .
C20 C21 1.378(9) .
C20 C19 1.387(9) .
C20 C23 1.520(9) .
C9 C15 1.507(11) .
C22 C21 1.371(10) .
C19 C18 1.374(11) .
C26 C25 1.371(10) .
C28 C29 1.361(10) .
N4 O10 1.2385(10) .
N4 O9 1.2384(10) .
N4 O11 1.292(15) .
O14 N5 1.193(10) .
O12 N5 1.228(9) .
N5 O13 1.275(11) .
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
1 0.001 0.500 0.000 560.6 138.6
