#------------------------------------------------------------------------------
#$Date: 2017-08-22 05:20:36 +0300 (Tue, 22 Aug 2017) $
#$Revision: 199869 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/39/7043999.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_7043999
loop_
_publ_author_name
'Hou, Hongwei'
'Honghong, Li'
'Han, Yanbing'
'Shao, Chao Zhi'
'Na, Li'
'Huang, Chao'
_publ_section_title
;
 Water-stable Eu-MOFs fluorescent sensors for trivalent metal ions and the
 nitrobenzene
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT02590D
_journal_year                    2017
_chemical_formula_moiety         'C51 H30 Eu2 N6 O15, O'
_chemical_formula_sum            'C51 H30 Eu2 N6 O17'
_chemical_formula_weight         1302.73
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2017-08-05
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2017.07.20 svn.r3457 for OlexSys, GUI svn.r5370)
;
_audit_update_record
;
2017-08-11 deposited with the CCDC.
2017-08-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.6620(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.7001(9)
_cell_length_b                   13.6925(4)
_cell_length_c                   33.0957(11)
_cell_measurement_reflns_used    9545
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      2.52
_cell_volume                     10921.0(6)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      295.12
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_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  0.000
_diffrn_reflns_av_unetI/netI     0.0282
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            12538
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.556
_diffrn_reflns_theta_min         2.940
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.350
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6552
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0730 before and 0.0530 after correction.
The Ratio of minimum to maximum transmission is 0.8788.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       strip
_exptl_crystal_F_000             5120
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_platon_squeeze_details
;
;
_refine_diff_density_max         1.056
_refine_diff_density_min         -1.062
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     811
_refine_ls_number_reflns         12538
_refine_ls_number_restraints     829
_refine_ls_restrained_S_all      3.525
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0338
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0336P)²+60.8272P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0810
_refine_ls_wR_factor_ref         0.0839
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10654
_reflns_number_total             12538
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt02590d2.cif
_cod_data_source_block           1
_cod_database_code               7043999
_shelx_shelxl_version_number     2016/6
_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.
;
_exptl_absorpt_special_details   'SADABS(Bruker 2000)'
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Restrained distances
 O16-O16
 3.6 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
4. Others
 Fixed Sof: C44(0.5) H44(0.5) C45(0.5) H45(0.5) C47(0.5) H47(0.5) C48(0.5)
 H48(0.5) C49(0.5) H49(0.5) C50(0.5) H50(0.5) C51(0.5) H51(0.5) C52(0.5)
 H52(0.5) C1AA(0.5) C0AA(0.5) H0AA(0.5) C6AA(0.5) H6AA(0.5) C3AA(0.5) C4AA(0.5)
 H4AA(0.5) C8AA(0.5) C7AA(0.5) H7AA(0.5) N9AA(0.5) H9AA(0.5) C0BA(0.5)
 C1BA(0.5) H1BA(0.5) N2BA(0.5) C3BA(0.5) H3BA(0.5) C4BA(0.5) N2BB(0.5)
 C3BB(0.5) H3BB(0.5) N9AB(0.5) H9AB(0.5) C1BB(0.5) H1BB(0.5) C0BB(0.5)
 C5AA(0.5) H5AA(0.5) C2AA(0.5) H2AA(0.5) C2AB(0.5) H2AB(0.5) C5AB(0.5) H5AB(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 N1(H1), N4(H4), C1(H1A), C3(H3), C5(H5), C10(H10), C11(H11), C13(H13),
 C14(H14), C16(H16), C17(H17), C18(H18), C20(H20), C22(H22), C35(H35), C37(H37),
  C39(H39), C44(H44), C45(H45), C47(H47), C48(H48), C49(H49), C50(H50),
 C51(H51), C52(H52), C54(H54), C55(H55), C0AA(H0AA), C6AA(H6AA), C4AA(H4AA),
 C7AA(H7AA), N9AA(H9AA), C1BA(H1BA), C3BA(H3BA), C3BB(H3BB), N9AB(H9AB),
 C1BB(H1BB), C5AA(H5AA), C2AA(H2AA), C2AB(H2AB), C5AB(H5AB)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
Eu01 Eu 0.66099(2) 0.23462(2) 0.75358(2) 0.01893(5) Uani 1 1 d . U . . .
Eu02 Eu 0.78095(2) -0.03686(2) 0.67486(2) 0.02306(6) Uani 1 1 d . U . . .
O1 O 0.36547(11) 0.34282(19) 0.69631(8) 0.0269(6) Uani 1 1 d . U . . .
O2 O 0.33328(14) 0.3754(3) 0.63078(9) 0.0525(9) Uani 1 1 d . U . . .
O3 O 0.60387(11) 0.1696(2) 0.68725(8) 0.0310(6) Uani 1 1 d . U . . .
O4 O 0.56274(12) 0.2278(3) 0.73424(8) 0.0418(8) Uani 1 1 d . U . . .
O5 O 0.74273(11) 0.29198(19) 0.80216(8) 0.0282(6) Uani 1 1 d . U . . .
O6 O 0.78561(12) 0.33677(19) 0.86459(8) 0.0297(6) Uani 1 1 d . U . . .
O7 O 0.80504(13) -0.0201(2) 0.74632(9) 0.0394(7) Uani 1 1 d . U . . .
O8 O 0.85682(14) -0.1235(2) 0.78972(10) 0.0413(7) Uani 1 1 d . U . . .
O9 O 0.76495(15) 0.1308(2) 0.67518(10) 0.0448(8) Uani 1 1 d . U . . .
O10 O 0.73159(12) 0.2244(2) 0.71818(9) 0.0344(7) Uani 1 1 d . U . . .
O11 O 0.82169(13) 0.5622(2) 0.73879(8) 0.0324(6) Uani 1 1 d . U . . .
O12 O 0.83894(14) 0.6331(2) 0.68415(9) 0.0387(7) Uani 1 1 d . U . . .
O13 O 0.87064(17) 0.0514(3) 0.68585(17) 0.0805(14) Uani 1 1 d . U . . .
O14 O 0.69029(12) -0.0219(2) 0.69045(10) 0.0403(7) Uani 1 1 d . U . . .
O15 O 0.75472(16) 0.0121(3) 0.60093(10) 0.0513(9) Uani 1 1 d . U . . .
N1 N 0.40266(16) 0.1137(3) 0.39345(11) 0.0455(10) Uani 1 1 d . U . . .
H1 H 0.370864 0.129986 0.397926 0.055 Uiso 1 1 calc R . . . .
N2 N 0.41031(18) 0.0859(4) 0.35588(12) 0.0555(11) Uani 1 1 d . U . . .
N3 N 0.8502(2) 0.3995(4) 0.42423(12) 0.0572(12) Uani 1 1 d . U . . .
N4 N 0.85619(19) 0.3588(4) 0.38849(12) 0.0568(12) Uani 1 1 d . U . . .
H4 H 0.861678 0.391820 0.367661 0.068 Uiso 1 1 calc R . . . .
C1 C 0.46347(16) 0.2620(3) 0.67731(12) 0.0282(8) Uani 1 1 d . U . . .
H1A H 0.464794 0.275820 0.705015 0.034 Uiso 1 1 calc R . . . .
C2 C 0.50877(16) 0.2188(3) 0.66554(12) 0.0287(8) Uani 1 1 d . U . . .
C3 C 0.50575(17) 0.1942(3) 0.62434(12) 0.0333(9) Uani 1 1 d . U . . .
H3 H 0.535754 0.163271 0.617064 0.040 Uiso 1 1 calc R . . . .
C4 C 0.45849(18) 0.2150(4) 0.59359(12) 0.0356(9) Uani 1 1 d . U . . .
C5 C 0.41463(18) 0.2619(4) 0.60601(13) 0.0364(10) Uani 1 1 d . U . . .
H5 H 0.383247 0.278753 0.586089 0.044 Uiso 1 1 calc R . . . .
C6 C 0.41648(16) 0.2840(3) 0.64732(12) 0.0282(8) Uani 1 1 d . U . . .
C7 C 0.36912(17) 0.3355(3) 0.65857(12) 0.0288(8) Uani 1 1 d . U . . .
C8 C 0.56103(16) 0.2028(3) 0.69718(11) 0.0273(8) Uani 1 1 d . U . . .
C9 C 0.45591(18) 0.1895(4) 0.54953(13) 0.0447(11) Uani 1 1 d . U . . .
C10 C 0.5010(2) 0.1669(7) 0.53536(17) 0.086(2) Uani 1 1 d . U . . .
H10 H 0.535300 0.166754 0.553840 0.103 Uiso 1 1 calc R . . . .
C11 C 0.4988(2) 0.1436(7) 0.49428(17) 0.088(2) Uani 1 1 d . U . . .
H11 H 0.531717 0.130577 0.486085 0.106 Uiso 1 1 calc R . . . .
C12 C 0.45106(19) 0.1391(4) 0.46600(13) 0.0463(12) Uani 1 1 d . U . . .
C13 C 0.4044(3) 0.1558(7) 0.48032(18) 0.088(2) Uani 1 1 d . U . . .
H13 H 0.369914 0.149795 0.462291 0.106 Uiso 1 1 calc R . . . .
C14 C 0.4070(3) 0.1814(7) 0.52112(17) 0.090(2) Uani 1 1 d . U . . .
H14 H 0.374049 0.193556 0.529503 0.108 Uiso 1 1 calc R . . . .
C15 C 0.44918(18) 0.1134(4) 0.42289(13) 0.0424(11) Uani 1 1 d . U . . .
C16 C 0.4907(2) 0.0828(6) 0.40360(16) 0.0681(16) Uani 1 1 d . U . . .
H16 H 0.528244 0.074385 0.415396 0.082 Uiso 1 1 calc R . . . .
C17 C 0.4634(3) 0.0675(6) 0.36234(17) 0.0710(17) Uani 1 1 d . U . . .
H17 H 0.481117 0.046516 0.341806 0.085 Uiso 1 1 calc R . . . .
C18 C 0.80698(16) 0.1163(3) 0.80944(12) 0.0277(8) Uani 1 1 d . U . . .
H18 H 0.790208 0.134642 0.782553 0.033 Uiso 1 1 calc R . . . .
C19 C 0.83371(18) 0.0262(3) 0.81698(13) 0.0330(9) Uani 1 1 d . U . . .
C20 C 0.8582(3) -0.0009(4) 0.85701(15) 0.0557(14) Uani 1 1 d . U . . .
H20 H 0.877264 -0.059827 0.861604 0.067 Uiso 1 1 calc R . . . .
C21 C 0.8548(3) 0.0583(4) 0.89075(16) 0.0718(16) Uani 1 1 d . U . . .
C22 C 0.8296(3) 0.1496(4) 0.88238(14) 0.0584(15) Uani 1 1 d . U . . .
H22 H 0.828891 0.192009 0.904215 0.070 Uiso 1 1 calc R . . . .
C23 C 0.80563(18) 0.1785(3) 0.84247(12) 0.0323(9) Uani 1 1 d . U . . .
C24 C 0.77638(16) 0.2741(3) 0.83628(12) 0.0255(8) Uani 1 1 d . U . . .
C25 C 0.83242(17) -0.0440(3) 0.78177(12) 0.0289(8) Uani 1 1 d . U . . .
C35 C 0.79108(16) 0.3856(3) 0.69503(11) 0.0255(8) Uani 1 1 d . U . . .
H35 H 0.782687 0.390891 0.720999 0.031 Uiso 1 1 calc R . . . .
C36 C 0.81315(17) 0.4649(3) 0.67792(12) 0.0263(8) Uani 1 1 d . U . . .
C37 C 0.82347(19) 0.4580(3) 0.63817(13) 0.0342(9) Uani 1 1 d . U . . .
H37 H 0.836780 0.512154 0.626456 0.041 Uiso 1 1 calc R . . . .
C38 C 0.8142(2) 0.3713(3) 0.61585(13) 0.0358(9) Uani 1 1 d . U . . .
C39 C 0.79385(18) 0.2917(3) 0.63427(12) 0.0323(9) Uani 1 1 d . U . . .
H39 H 0.788384 0.232683 0.620073 0.039 Uiso 1 1 calc R . . . .
C40 C 0.78156(16) 0.2979(3) 0.67310(12) 0.0263(8) Uani 1 1 d . U . . .
C41 C 0.75783(16) 0.2114(3) 0.69029(12) 0.0254(8) Uani 1 1 d . U . . .
C42 C 0.82538(17) 0.5588(3) 0.70112(12) 0.0261(8) Uani 1 1 d . U . . .
C43 C 0.8240(2) 0.3626(3) 0.57312(13) 0.0424(10) Uani 1 1 d . U . . .
C44 C 0.8139(5) 0.4342(8) 0.5459(3) 0.048(2) Uani 0.5 1 d . U P A 1
H44 H 0.802409 0.494476 0.553942 0.057 Uiso 0.5 1 calc R . P A 1
C45 C 0.8201(5) 0.4214(8) 0.5044(3) 0.0478(19) Uani 0.5 1 d . U P A 1
H45 H 0.811227 0.473164 0.485945 0.057 Uiso 0.5 1 calc R . P A 1
C46 C 0.8376(2) 0.3411(4) 0.49127(14) 0.0450(10) Uani 1 1 d . U . . .
C47 C 0.8030(5) 0.2796(8) 0.5059(3) 0.0563(19) Uani 0.5 1 d . U P A 2
H47 H 0.784369 0.230712 0.488791 0.068 Uiso 0.5 1 calc R . P A 2
C48 C 0.7951(5) 0.2891(8) 0.5458(3) 0.057(2) Uani 0.5 1 d . U P A 2
H48 H 0.770811 0.247127 0.555096 0.068 Uiso 0.5 1 calc R . P A 2
C49 C 0.8500(5) 0.4314(8) 0.5549(3) 0.0465(19) Uani 0.5 1 d . U P A 2
H49 H 0.864285 0.485816 0.570517 0.056 Uiso 0.5 1 calc R . P A 2
C50 C 0.8567(5) 0.4256(8) 0.5142(3) 0.0458(19) Uani 0.5 1 d . U P A 2
H50 H 0.873372 0.476098 0.502516 0.055 Uiso 0.5 1 calc R . P A 2
C51 C 0.8468(5) 0.2733(8) 0.5619(3) 0.0511(19) Uani 0.5 1 d . U P A 1
H51 H 0.856977 0.223894 0.581344 0.061 Uiso 0.5 1 calc R . P A 1
C52 C 0.8536(5) 0.2610(8) 0.5216(3) 0.0521(19) Uani 0.5 1 d . U P A 1
H52 H 0.867998 0.202981 0.513734 0.062 Uiso 0.5 1 calc R . P A 1
C53 C 0.8442(2) 0.3265(4) 0.44822(14) 0.0467(11) Uani 1 1 d . U . . .
C54 C 0.8446(3) 0.2387(5) 0.42680(18) 0.0745(17) Uani 1 1 d . U . . .
H54 H 0.840145 0.176033 0.436382 0.089 Uiso 1 1 calc R . . . .
C55 C 0.8528(3) 0.2647(5) 0.38884(17) 0.0643(15) Uani 1 1 d . U . . .
H55 H 0.855512 0.222595 0.367301 0.077 Uiso 1 1 calc R . . . .
O16 O 0.7505(4) 0.8156(13) 0.5355(4) 0.289(7) Uani 1 1 d D U . . .
C1AA C 0.8644(6) 0.0187(10) 0.9354(4) 0.060(2) Uani 0.5 1 d . U P B 1
C0AA C 0.8358(6) 0.0410(8) 0.9644(3) 0.060(2) Uani 0.5 1 d . U P B 1
H0AA H 0.803913 0.078809 0.956932 0.072 Uiso 0.5 1 calc R . P B 1
C6AA C 0.8525(6) 0.0090(9) 1.0053(3) 0.068(2) Uani 0.5 1 d . U P B 1
H6AA H 0.832478 0.029129 1.024518 0.081 Uiso 0.5 1 calc R . P B 1
C3AA C 0.8934(7) 0.0377(11) 0.9322(4) 0.075(3) Uani 0.5 1 d . U P B 2
C4AA C 0.8817(7) 0.0849(11) 0.9652(4) 0.084(2) Uani 0.5 1 d . U P B 2
H4AA H 0.858954 0.139711 0.960946 0.101 Uiso 0.5 1 calc R . P B 2
C8AA C 0.8960(7) -0.0490(11) 1.0175(4) 0.075(2) Uani 0.5 1 d . U P B 1
C7AA C 0.9034(8) 0.0523(12) 1.0057(4) 0.090(3) Uani 0.5 1 d . U P B 2
H7AA H 0.896844 0.090761 1.027307 0.108 Uiso 0.5 1 calc R . P B 2
N9AA N 0.8863(7) -0.0641(13) 1.0890(4) 0.110(3) Uani 0.5 1 d . U P B 1
H9AA H 0.859864 -0.022085 1.086109 0.132 Uiso 0.5 1 calc R . P B 1
C0BA C 0.9148(8) -0.0848(14) 1.0603(4) 0.094(3) Uani 0.5 1 d . U P B 1
C1BA C 0.9528(9) -0.1563(15) 1.0766(5) 0.107(3) Uani 0.5 1 d . U P B 1
H1BA H 0.973633 -0.193244 1.062013 0.129 Uiso 0.5 1 calc R . P B 1
N2BA N 0.9058(8) -0.1211(14) 1.1252(5) 0.122(3) Uani 0.5 1 d . U P B 1
C3BA C 0.9544(10) -0.1629(16) 1.1174(5) 0.116(3) Uani 0.5 1 d . U P B 1
H3BA H 0.982949 -0.190501 1.137084 0.139 Uiso 0.5 1 calc R . P B 1
C4BA C 0.9317(8) -0.0268(13) 1.0154(5) 0.091(3) Uani 0.5 1 d . U P B 2
N2BB N 0.9399(8) -0.0619(14) 1.1279(4) 0.121(3) Uani 0.5 1 d . U P B 2
C3BB C 0.9849(10) -0.1103(16) 1.1180(5) 0.118(3) Uani 0.5 1 d . U P B 2
H3BB H 1.012566 -0.135126 1.139200 0.142 Uiso 0.5 1 calc R . P B 2
N9AB N 0.9207(8) -0.0242(13) 1.0905(5) 0.117(3) Uani 0.5 1 d . U P B 2
H9AB H 0.893026 0.015378 1.084812 0.141 Uiso 0.5 1 calc R . P B 2
C1BB C 0.9896(9) -0.1230(15) 1.0752(5) 0.115(3) Uani 0.5 1 d . U P B 2
H1BB H 1.011878 -0.164055 1.063454 0.138 Uiso 0.5 1 calc R . P B 2
C0BB C 0.9526(9) -0.0584(14) 1.0588(5) 0.105(3) Uani 0.5 1 d . U P B 2
C5AA C 0.9259(7) -0.0770(13) 0.9887(4) 0.078(3) Uani 0.5 1 d . U P B 1
H5AA H 0.954897 -0.121407 0.996078 0.093 Uiso 0.5 1 calc R . P B 1
C2AA C 0.9130(8) -0.0390(13) 0.9488(4) 0.070(3) Uani 0.5 1 d . U P B 1
H2AA H 0.936254 -0.051404 0.930757 0.084 Uiso 0.5 1 calc R . P B 1
C2AB C 0.9334(8) -0.0306(14) 0.9405(5) 0.081(3) Uani 0.5 1 d . U P B 2
H2AB H 0.948310 -0.058229 0.919708 0.098 Uiso 0.5 1 calc R . P B 2
C5AB C 0.9518(8) -0.0588(13) 0.9829(5) 0.088(3) Uani 0.5 1 d . U P B 2
H5AB H 0.980649 -0.103884 0.988754 0.105 Uiso 0.5 1 calc R . P B 2
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'
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 Eu01 Eu02 39.61(6) 2_656 4_656
O1 Eu01 O3 129.44(9) 2_656 .
O1 Eu01 O5 69.94(9) 2_656 .
O1 Eu01 O12 74.05(9) 2_656 4_646
O1 Eu01 C8 102.86(10) 2_656 .
O1 Eu01 C25 73.69(9) 2_656 4_656
O1 Eu01 C42 100.21(10) 2_656 4_646
O3 Eu01 Eu02 149.29(7) . 4_656
O3 Eu01 C8 26.89(10) . .
O3 Eu01 C25 94.52(10) . 4_656
O3 Eu01 C42 98.15(11) . 4_646
O4 Eu01 Eu02 113.81(8) . 4_656
O4 Eu01 O1 78.16(10) . 2_656
O4 Eu01 O3 53.25(9) . .
O4 Eu01 O5 147.92(10) . .
O4 Eu01 O8 80.08(12) . 4_656
O4 Eu01 O11 97.91(12) . 4_646
O4 Eu01 O12 90.94(11) . 4_646
O4 Eu01 C8 26.92(10) . .
O4 Eu01 C25 93.91(11) . 4_656
O4 Eu01 C42 96.08(12) . 4_646
O5 Eu01 Eu02 38.11(6) . 4_656
O5 Eu01 O3 158.06(9) . .
O5 Eu01 O12 77.39(10) . 4_646
O5 Eu01 C8 169.92(11) . .
O5 Eu01 C25 80.62(10) . 4_656
O5 Eu01 C42 86.49(10) . 4_646
O8 Eu01 Eu02 73.43(8) 4_656 4_656
O8 Eu01 O1 82.63(10) 4_656 2_656
O8 Eu01 O3 76.65(10) 4_656 .
O8 Eu01 O5 98.70(10) 4_656 .
O8 Eu01 O11 149.80(10) 4_656 4_646
O8 Eu01 O12 156.31(10) 4_656 4_646
O8 Eu01 C8 72.92(12) 4_656 .
O8 Eu01 C25 18.31(10) 4_656 4_656
O8 Eu01 C42 174.71(11) 4_656 4_646
O10 Eu01 Eu02 97.78(8) . 4_656
O10 Eu01 O1 137.14(10) . 2_656
O10 Eu01 O3 82.90(10) . .
O10 Eu01 O4 134.64(10) . .
O10 Eu01 O5 75.16(10) . .
O10 Eu01 O8 78.80(11) . 4_656
O10 Eu01 O11 81.77(10) . 4_646
O10 Eu01 O12 121.57(10) . 4_646
O10 Eu01 C8 107.93(11) . .
O10 Eu01 C25 76.82(10) . 4_656
O10 Eu01 C42 101.70(11) . 4_646
O11 Eu01 Eu02 132.43(7) 4_646 4_656
O11 Eu01 O1 126.77(9) 4_646 2_656
O11 Eu01 O3 78.20(10) 4_646 .
O11 Eu01 O5 98.38(10) 4_646 .
O11 Eu01 O12 52.81(9) 4_646 4_646
O11 Eu01 C8 91.59(11) 4_646 .
O11 Eu01 C25 158.11(10) 4_646 4_656
O11 Eu01 C42 26.70(10) 4_646 4_646
O12 Eu01 Eu02 90.66(7) 4_646 4_656
O12 Eu01 O3 115.26(10) 4_646 .
O12 Eu01 C8 107.92(12) 4_646 .
O12 Eu01 C25 145.60(10) 4_646 4_656
O12 Eu01 C42 26.16(10) 4_646 4_646
C8 Eu01 Eu02 132.09(8) . 4_656
C8 Eu01 C25 90.67(11) . 4_656
C8 Eu01 C42 102.01(12) . 4_646
C25 Eu01 Eu02 56.36(7) 4_656 4_656
C42 Eu01 Eu02 111.60(8) 4_646 4_656
C42 Eu01 C25 166.98(11) 4_646 4_656
O1 Eu02 Eu01 35.86(6) 3_545 4_646
O1 Eu02 C7 25.78(9) 3_545 3_545
O1 Eu02 C24 79.29(9) 3_545 4_646
O2 Eu02 Eu01 78.60(8) 3_545 4_646
O2 Eu02 O1 50.68(9) 3_545 3_545
O2 Eu02 O5 85.04(12) 3_545 4_646
O2 Eu02 O6 74.22(11) 3_545 4_646
O2 Eu02 O13 75.92(15) 3_545 .
O2 Eu02 O15 66.77(11) 3_545 .
O2 Eu02 C7 24.97(10) 3_545 3_545
O2 Eu02 C24 78.28(13) 3_545 4_646
O5 Eu02 Eu01 35.52(6) 4_646 4_646
O5 Eu02 O1 64.40(8) 4_646 3_545
O5 Eu02 C7 74.77(10) 4_646 3_545
O5 Eu02 C24 25.61(9) 4_646 4_646
O6 Eu02 Eu01 83.05(6) 4_646 4_646
O6 Eu02 O1 95.62(9) 4_646 3_545
O6 Eu02 O5 50.79(8) 4_646 4_646
O6 Eu02 C7 85.57(10) 4_646 3_545
O6 Eu02 C24 25.18(9) 4_646 4_646
O7 Eu02 Eu01 59.66(8) . 4_646
O7 Eu02 O1 77.05(9) . 3_545
O7 Eu02 O2 126.96(10) . 3_545
O7 Eu02 O5 79.21(10) . 4_646
O7 Eu02 O6 125.70(10) . 4_646
O7 Eu02 O9 84.47(11) . .
O7 Eu02 O13 77.34(15) . .
O7 Eu02 O14 79.42(11) . .
O7 Eu02 O15 158.62(12) . .
O7 Eu02 C7 102.21(11) . 3_545
O7 Eu02 C24 102.96(11) . 4_646
O9 Eu02 Eu01 143.90(8) . 4_646
O9 Eu02 O1 137.80(11) . 3_545
O9 Eu02 O2 126.50(12) . 3_545
O9 Eu02 O5 147.90(10) . 4_646
O9 Eu02 O6 125.58(11) . 4_646
O9 Eu02 O13 70.50(14) . .
O9 Eu02 O14 75.48(12) . .
O9 Eu02 O15 74.36(12) . .
O9 Eu02 C7 136.18(12) . 3_545
O9 Eu02 C24 142.37(12) . 4_646
O13 Eu02 Eu01 95.83(11) . 4_646
O13 Eu02 O1 68.59(12) . 3_545
O13 Eu02 O5 130.90(13) . 4_646
O13 Eu02 O6 149.74(14) . 4_646
O13 Eu02 O15 92.56(16) . .
O13 Eu02 C7 69.01(13) . 3_545
O13 Eu02 C24 147.07(13) . 4_646
O14 Eu02 Eu01 99.72(8) . 4_646
O14 Eu02 O1 135.51(10) . 3_545
O14 Eu02 O2 143.09(12) . 3_545
O14 Eu02 O5 74.47(10) . 4_646
O14 Eu02 O6 69.01(9) . 4_646
O14 Eu02 O13 140.18(13) . .
O14 Eu02 O15 97.70(12) . .
O14 Eu02 C7 148.28(11) . 3_545
O14 Eu02 C24 69.94(11) . 4_646
O15 Eu02 Eu01 141.09(8) . 4_646
O15 Eu02 O1 117.08(10) . 3_545
O15 Eu02 O5 120.73(11) . 4_646
O15 Eu02 O6 71.22(11) . 4_646
O15 Eu02 C7 91.36(11) . 3_545
O15 Eu02 C24 95.74(12) . 4_646
C7 Eu02 Eu01 57.17(8) 3_545 4_646
C7 Eu02 C24 78.97(11) 3_545 4_646
C24 Eu02 Eu01 58.97(7) 4_646 4_646
Eu01 O1 Eu02 104.53(9) 2_656 3_455
C7 O1 Eu01 135.3(3) . 2_656
C7 O1 Eu02 90.4(2) . 3_455
C7 O2 Eu02 99.0(2) . 3_455
C8 O3 Eu01 89.3(2) . .
C8 O4 Eu01 95.0(2) . .
Eu01 O5 Eu02 106.37(10) . 4_656
C24 O5 Eu01 144.7(2) . .
C24 O5 Eu02 93.4(2) . 4_656
C24 O6 Eu02 95.2(2) . 4_656
C25 O7 Eu02 152.5(3) . .
C25 O8 Eu01 124.5(3) . 4_646
C41 O9 Eu02 156.6(3) . .
C41 O10 Eu01 162.5(3) . .
C42 O11 Eu01 95.1(2) . 4_656
C42 O12 Eu01 92.0(2) . 4_656
N2 N1 H1 123.2 . .
C15 N1 H1 123.2 . .
C15 N1 N2 113.5(4) . .
C17 N2 N1 104.0(4) . .
C53 N3 N4 105.5(5) . .
N3 N4 H4 123.6 . .
C55 N4 N3 112.7(5) . .
C55 N4 H4 123.6 . .
C2 C1 H1A 120.3 . .
C6 C1 H1A 120.3 . .
C6 C1 C2 119.3(3) . .
C1 C2 C8 119.4(3) . .
C3 C2 C1 120.2(4) . .
C3 C2 C8 120.4(3) . .
C2 C3 H3 119.3 . .
C2 C3 C4 121.4(4) . .
C4 C3 H3 119.3 . .
C3 C4 C9 121.0(4) . .
C5 C4 C3 117.2(4) . .
C5 C4 C9 121.8(4) . .
C4 C5 H5 119.0 . .
C6 C5 C4 121.9(4) . .
C6 C5 H5 119.0 . .
C1 C6 C5 119.9(4) . .
C1 C6 C7 120.5(3) . .
C5 C6 C7 119.5(4) . .
O1 C7 Eu02 63.8(2) . 3_455
O1 C7 C6 120.8(3) . .
O2 C7 Eu02 56.1(2) . 3_455
O2 C7 O1 119.6(4) . .
O2 C7 C6 119.5(3) . .
C6 C7 Eu02 171.4(3) . 3_455
O3 C8 Eu01 63.8(2) . .
O3 C8 O4 119.9(4) . .
O3 C8 C2 121.2(3) . .
O4 C8 Eu01 58.1(2) . .
O4 C8 C2 118.8(3) . .
C2 C8 Eu01 162.3(3) . .
C10 C9 C4 122.6(4) . .
C10 C9 C14 114.9(4) . .
C14 C9 C4 122.4(4) . .
C9 C10 H10 118.6 . .
C9 C10 C11 122.7(5) . .
C11 C10 H10 118.6 . .
C10 C11 H11 118.7 . .
C12 C11 C10 122.5(5) . .
C12 C11 H11 118.7 . .
C11 C12 C13 115.7(4) . .
C11 C12 C15 122.0(4) . .
C13 C12 C15 122.3(4) . .
C12 C13 H13 119.3 . .
C12 C13 C14 121.5(5) . .
C14 C13 H13 119.3 . .
C9 C14 C13 122.6(5) . .
C9 C14 H14 118.7 . .
C13 C14 H14 118.7 . .
N1 C15 C12 123.4(4) . .
N1 C15 C16 105.7(4) . .
C16 C15 C12 130.9(4) . .
C15 C16 H16 127.8 . .
C15 C16 C17 104.3(5) . .
C17 C16 H16 127.8 . .
N2 C17 C16 112.5(5) . .
N2 C17 H17 123.8 . .
C16 C17 H17 123.8 . .
C19 C18 H18 120.3 . .
C23 C18 H18 120.3 . .
C23 C18 C19 119.5(4) . .
C18 C19 C25 119.8(4) . .
C20 C19 C18 120.0(4) . .
C20 C19 C25 120.1(4) . .
C19 C20 H20 119.3 . .
C19 C20 C21 121.4(4) . .
C21 C20 H20 119.3 . .
C20 C21 C22 117.6(5) . .
C20 C21 C1AA 122.6(6) . .
C20 C21 C3AA 118.7(7) . .
C22 C21 C1AA 118.2(6) . .
C22 C21 C3AA 120.7(7) . .
C21 C22 H22 119.2 . .
C23 C22 C21 121.6(4) . .
C23 C22 H22 119.2 . .
C18 C23 C24 121.7(4) . .
C22 C23 C18 119.8(4) . .
C22 C23 C24 118.5(4) . .
O5 C24 Eu02 60.99(19) . 4_656
O5 C24 C23 119.7(3) . .
O6 C24 Eu02 59.6(2) . 4_656
O6 C24 O5 120.6(3) . .
O6 C24 C23 119.7(3) . .
C23 C24 Eu02 179.3(3) . 4_656
O7 C25 Eu01 88.1(2) . 4_646
O7 C25 C19 118.0(4) . .
O8 C25 Eu01 37.23(19) . 4_646
O8 C25 O7 124.0(4) . .
O8 C25 C19 117.9(4) . .
C19 C25 Eu01 151.1(3) . 4_646
C36 C35 H35 120.1 . .
C36 C35 C40 119.8(3) . .
C40 C35 H35 120.1 . .
C35 C36 C37 119.9(4) . .
C35 C36 C42 121.1(3) . .
C37 C36 C42 119.0(3) . .
C36 C37 H37 119.5 . .
C38 C37 C36 121.0(4) . .
C38 C37 H37 119.5 . .
C37 C38 C39 117.9(4) . .
C37 C38 C43 122.0(4) . .
C39 C38 C43 120.1(4) . .
C38 C39 H39 119.0 . .
C40 C39 C38 122.0(4) . .
C40 C39 H39 119.0 . .
C35 C40 C41 121.4(3) . .
C39 C40 C35 119.2(4) . .
C39 C40 C41 119.3(3) . .
O9 C41 O10 124.5(4) . .
O9 C41 C40 116.9(3) . .
O10 C41 C40 118.6(3) . .
O11 C42 Eu01 58.18(19) . 4_656
O11 C42 C36 119.0(3) . .
O12 C42 Eu01 61.9(2) . 4_656
O12 C42 O11 119.9(3) . .
O12 C42 C36 121.1(3) . .
C36 C42 Eu01 174.9(3) . 4_656
C44 C43 C38 122.9(6) . .
C44 C43 C51 119.0(7) . .
C48 C43 C38 119.5(5) . .
C49 C43 C38 123.9(6) . .
C49 C43 C48 115.3(7) . .
C51 C43 C38 118.1(5) . .
C43 C44 H44 119.3 . .
C43 C44 C45 121.5(9) . .
C45 C44 H44 119.3 . .
C44 C45 H45 118.5 . .
C46 C45 C44 122.9(9) . .
C46 C45 H45 118.5 . .
C45 C46 C52 117.5(7) . .
C45 C46 C53 123.6(6) . .
C47 C46 C50 118.7(7) . .
C47 C46 C53 117.8(6) . .
C50 C46 C53 122.3(6) . .
C53 C46 C52 118.8(5) . .
C46 C47 H47 119.6 . .
C46 C47 C48 120.8(10) . .
C48 C47 H47 119.6 . .
C43 C48 H48 119.5 . .
C47 C48 C43 120.9(10) . .
C47 C48 H48 119.5 . .
C43 C49 H49 118.0 . .
C43 C49 C50 123.9(9) . .
C50 C49 H49 118.0 . .
C46 C50 H50 121.0 . .
C49 C50 C46 118.1(8) . .
C49 C50 H50 121.0 . .
C43 C51 H51 120.3 . .
C52 C51 C43 119.4(9) . .
C52 C51 H51 120.3 . .
C46 C52 H52 120.3 . .
C51 C52 C46 119.3(9) . .
C51 C52 H52 120.3 . .
N3 C53 C46 122.2(5) . .
N3 C53 C54 109.6(5) . .
C54 C53 C46 128.2(5) . .
C53 C54 H54 127.4 . .
C55 C54 C53 105.2(6) . .
C55 C54 H54 127.4 . .
N4 C55 C54 106.9(5) . .
N4 C55 H55 126.5 . .
C54 C55 H55 126.5 . .
C0AA C1AA C21 127.6(10) . .
C0AA C1AA C2AA 116.2(10) . .
C2AA C1AA C21 115.8(10) . .
C1AA C0AA H0AA 118.9 . .
C1AA C0AA C6AA 122.1(11) . .
C6AA C0AA H0AA 118.9 . .
C0AA C6AA H6AA 118.9 . .
C8AA C6AA C0AA 122.1(11) . .
C8AA C6AA H6AA 118.9 . .
C4AA C3AA C21 116.0(12) . .
C2AB C3AA C21 127.1(12) . .
C2AB C3AA C4AA 116.4(13) . .
C3AA C4AA H4AA 119.5 . .
C3AA C4AA C7AA 121.0(13) . .
C7AA C4AA H4AA 119.5 . .
C6AA C8AA C0BA 123.8(12) . .
C6AA C8AA C5AA 118.3(11) . .
C5AA C8AA C0BA 117.9(13) . .
C4AA C7AA H7AA 117.4 . .
C4BA C7AA C4AA 125.2(14) . .
C4BA C7AA H7AA 117.4 . .
C0BA N9AA H9AA 124.7 . .
C0BA N9AA N2BA 110.5(14) . .
N2BA N9AA H9AA 124.7 . .
N9AA C0BA C8AA 120.7(14) . .
N9AA C0BA C1BA 107.0(14) . .
C1BA C0BA C8AA 130.9(14) . .
C0BA C1BA H1BA 126.0 . .
C3BA C1BA C0BA 107.9(17) . .
C3BA C1BA H1BA 126.0 . .
C3BA N2BA N9AA 102.2(14) . .
C1BA C3BA N2BA 108.7(16) . .
C1BA C3BA H3BA 125.7 . .
N2BA C3BA H3BA 125.7 . .
C7AA C4BA C0BB 122.8(16) . .
C7AA C4BA C5AB 110.4(14) . .
C5AB C4BA C0BB 124.4(15) . .
N9AB N2BB C3BB 96.0(15) . .
N2BB C3BB H3BB 119.2 . .
N2BB C3BB C1BB 121.6(16) . .
C1BB C3BB H3BB 119.2 . .
N2BB N9AB H9AB 123.5 . .
N2BB N9AB C0BB 113.0(15) . .
C0BB N9AB H9AB 123.5 . .
C3BB C1BB H1BB 131.4 . .
C0BB C1BB C3BB 97.3(18) . .
C0BB C1BB H1BB 131.4 . .
C4BA C0BB N9AB 117.1(15) . .
C1BB C0BB C4BA 131.9(19) . .
C1BB C0BB N9AB 110.2(15) . .
C8AA C5AA H5AA 119.8 . .
C8AA C5AA C2AA 120.4(13) . .
C2AA C5AA H5AA 119.8 . .
C1AA C2AA H2AA 119.8 . .
C5AA C2AA C1AA 120.4(13) . .
C5AA C2AA H2AA 119.8 . .
C3AA C2AB H2AB 121.6 . .
C3AA C2AB C5AB 116.8(15) . .
C5AB C2AB H2AB 121.6 . .
C4BA C5AB C2AB 126.8(15) . .
C4BA C5AB H5AB 116.6 . .
C2AB C5AB H5AB 116.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Eu01 Eu02 3.9960(3) 4_656
Eu01 O1 2.418(3) 2_656
Eu01 O3 2.499(3) .
Eu01 O4 2.372(3) .
Eu01 O5 2.420(3) .
Eu01 O8 2.396(3) 4_656
Eu01 O10 2.308(3) .
Eu01 O11 2.403(3) 4_646
Eu01 O12 2.486(3) 4_646
Eu01 C8 2.784(4) .
Eu01 C25 3.266(4) 4_656
Eu01 C42 2.817(4) 4_646
Eu02 O1 2.632(3) 3_545
Eu02 O2 2.463(3) 3_545
Eu02 O5 2.571(3) 4_646
Eu02 O6 2.542(3) 4_646
Eu02 O7 2.320(3) .
Eu02 O9 2.330(3) .
Eu02 O13 2.479(4) .
Eu02 O14 2.414(3) .
Eu02 O15 2.482(3) .
Eu02 C7 2.933(4) 3_545
Eu02 C24 2.934(4) 4_646
O1 C7 1.276(4) .
O2 C7 1.253(5) .
O3 C8 1.259(5) .
O4 C8 1.265(5) .
O5 C24 1.271(5) .
O6 C24 1.254(5) .
O7 C25 1.262(5) .
O8 C25 1.244(5) .
O9 C41 1.240(5) .
O10 C41 1.252(5) .
O11 C42 1.271(4) .
O12 C42 1.243(5) .
N1 H1 0.8600 .
N1 N2 1.352(5) .
N1 C15 1.334(6) .
N2 C17 1.307(7) .
N3 N4 1.345(6) .
N3 C53 1.304(7) .
N4 H4 0.8600 .
N4 C55 1.291(8) .
C1 H1A 0.9300 .
C1 C2 1.394(5) .
C1 C6 1.385(5) .
C2 C3 1.391(5) .
C2 C8 1.489(5) .
C3 H3 0.9300 .
C3 C4 1.399(6) .
C4 C5 1.396(6) .
C4 C9 1.487(5) .
C5 H5 0.9300 .
C5 C6 1.391(5) .
C6 C7 1.482(5) .
C9 C10 1.336(7) .
C9 C14 1.364(7) .
C10 H10 0.9300 .
C10 C11 1.386(7) .
C11 H11 0.9300 .
C11 C12 1.336(7) .
C12 C13 1.359(7) .
C12 C15 1.460(6) .
C13 H13 0.9300 .
C13 C14 1.383(7) .
C14 H14 0.9300 .
C15 C16 1.387(7) .
C16 H16 0.9300 .
C16 C17 1.400(7) .
C17 H17 0.9300 .
C18 H18 0.9300 .
C18 C19 1.396(6) .
C18 C23 1.392(5) .
C19 C20 1.381(6) .
C19 C25 1.506(5) .
C20 H20 0.9300 .
C20 C21 1.397(7) .
C21 C22 1.398(7) .
C21 C1AA 1.541(13) .
C21 C3AA 1.516(14) .
C22 H22 0.9300 .
C22 C23 1.381(6) .
C23 C24 1.488(5) .
C35 H35 0.9300 .
C35 C36 1.391(5) .
C35 C40 1.396(5) .
C36 C37 1.397(5) .
C36 C42 1.494(5) .
C37 H37 0.9300 .
C37 C38 1.390(6) .
C38 C39 1.394(6) .
C38 C43 1.491(6) .
C39 H39 0.9300 .
C39 C40 1.386(5) .
C40 C41 1.489(5) .
C43 C44 1.318(12) .
C43 C48 1.433(12) .
C43 C49 1.355(11) .
C43 C51 1.429(11) .
C44 H44 0.9300 .
C44 C45 1.427(13) .
C45 H45 0.9300 .
C45 C46 1.290(12) .
C46 C47 1.363(12) .
C46 C50 1.406(12) .
C46 C52 1.481(12) .
C46 C53 1.482(6) .
C47 H47 0.9300 .
C47 C48 1.384(13) .
C48 H48 0.9300 .
C49 H49 0.9300 .
C49 C50 1.398(13) .
C50 H50 0.9300 .
C51 H51 0.9300 .
C51 C52 1.391(13) .
C52 H52 0.9300 .
C53 C54 1.396(8) .
C54 H54 0.9300 .
C54 C55 1.363(8) .
C55 H55 0.9300 .
C1AA C0AA 1.345(16) .
C1AA C2AA 1.426(19) .
C0AA H0AA 0.9300 .
C0AA C6AA 1.396(13) .
C6AA H6AA 0.9300 .
C6AA C8AA 1.327(17) .
C3AA C4AA 1.353(19) .
C3AA C2AB 1.34(2) .
C4AA H4AA 0.9300 .
C4AA C7AA 1.403(17) .
C8AA C0BA 1.474(17) .
C8AA C5AA 1.38(2) .
C7AA H7AA 0.9300 .
C7AA C4BA 1.29(2) .
N9AA H9AA 0.8600 .
N9AA C0BA 1.33(2) .
N9AA N2BA 1.422(18) .
C0BA C1BA 1.38(2) .
C1BA H1BA 0.9300 .
C1BA C3BA 1.34(2) .
N2BA C3BA 1.41(2) .
C3BA H3BA 0.9300 .
C4BA C0BB 1.48(2) .
C4BA C5AB 1.35(2) .
N2BB C3BB 1.39(2) .
N2BB N9AB 1.330(18) .
C3BB H3BB 0.9300 .
C3BB C1BB 1.46(3) .
N9AB H9AB 0.8600 .
N9AB C0BB 1.52(3) .
C1BB H1BB 0.9300 .
C1BB C0BB 1.30(2) .
C5AA H5AA 0.9300 .
C5AA C2AA 1.390(18) .
C2AA H2AA 0.9300 .
C2AB H2AB 0.9300 .
C2AB C5AB 1.43(2) .
C5AB H5AB 0.9300 .
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 -0.254 0.250 350 37 ' '
2 0.500 0.246 0.250 350 37 ' '
3 0.000 0.253 0.750 350 37 ' '
4 0.500 -0.246 0.750 350 37 ' '
5 0.289 0.171 0.593 15 2 ' '
6 0.711 0.171 0.907 15 2 ' '
7 0.789 0.328 0.093 15 2 ' '
8 0.211 0.328 0.407 15 2 ' '
9 0.789 0.671 0.593 15 2 ' '
10 0.211 0.671 0.907 15 2 ' '
11 0.289 0.828 0.093 15 2 ' '
12 0.711 0.828 0.407 15 2 ' '
