#------------------------------------------------------------------------------
#$Date: 2016-11-08 21:33:28 +0200 (Tue, 08 Nov 2016) $
#$Revision: 188098 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/64/7226422.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_7226422
loop_
_publ_author_name
'Rong, Jiewei'
'Zhang, Wenwei'
'Bai, Junfeng'
_publ_section_title
;
 Highly thermostable lanthanide(iii) MOFs constructed from
 4,4′,4′′-s-triazine-2,4,6-triyl-tribenzoate ligand:
 synthesis, structure, and tunable white-light emission
;
_journal_issue                   40
_journal_name_full               CrystEngComm
_journal_page_first              7728
_journal_paper_doi               10.1039/C6CE01585A
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C59 H58 N6 Nd2 O18 S5'
_chemical_formula_weight         1587.89
_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
;
2016-03-29 deposited with the CCDC.
2016-08-31 downloaded from the CCDC.
;
_cell_angle_alpha                110.7240(10)
_cell_angle_beta                 110.8480(10)
_cell_angle_gamma                96.3870(10)
_cell_formula_units_Z            2
_cell_length_a                   16.0917(6)
_cell_length_b                   16.3567(6)
_cell_length_c                   17.1769(6)
_cell_measurement_reflns_used    1878
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.31
_cell_measurement_theta_min      1.89
_cell_volume                     3803.4(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_sigmaI/netI    0.0555
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            33230
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    1.550
_exptl_absorpt_correction_T_max  0.7367
_exptl_absorpt_correction_T_min  0.6708
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1596
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_platon_squeeze_details
;
;
_refine_diff_density_max         4.049
_refine_diff_density_min         -2.158
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     822
_refine_ls_number_reflns         17147
_refine_ls_number_restraints     116
_refine_ls_restrained_S_all      1.140
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0531
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1028P)²+6.3777P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1658
_refine_ls_wR_factor_ref         0.1730
_reflns_number_gt                14324
_reflns_number_total             17147
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ce01585a2.cif
_cod_data_source_block           nd
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7226417--7226424.cif.
;
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               7226422
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
C1 C 0.4981(3) 0.0958(4) 1.2941(4) 0.0381(11) Uani 1 1 d .
C2 C 0.3947(3) 0.0507(4) 1.2412(4) 0.0379(11) Uani 1 1 d .
C3 C 0.3507(4) -0.0045(4) 1.2680(4) 0.0450(14) Uani 1 1 d .
H3 H 0.3840 -0.0140 1.3193 0.054 Uiso 1 1 calc R
C4 C 0.3443(4) 0.0658(5) 1.1667(5) 0.0563(18) Uani 1 1 d .
H4 H 0.3736 0.1048 1.1503 0.068 Uiso 1 1 calc R
C5 C 0.2562(4) -0.0459(5) 1.2178(4) 0.0465(14) Uani 1 1 d .
H5 H 0.2268 -0.0829 1.2361 0.056 Uiso 1 1 calc R
C6 C 0.2500(4) 0.0236(5) 1.1153(5) 0.0583(19) Uani 1 1 d .
H6 H 0.2169 0.0330 1.0640 0.070 Uiso 1 1 calc R
C7 C 0.2057(3) -0.0330(4) 1.1419(3) 0.0364(11) Uani 1 1 d .
C8 C 0.1057(3) -0.0797(4) 1.0882(3) 0.0333(10) Uani 1 1 d .
C9 C -0.0259(3) -0.1505(4) 1.0824(3) 0.0325(10) Uani 1 1 d .
C10 C -0.0777(3) -0.1783(4) 1.1298(3) 0.0338(11) Uani 1 1 d .
C11 C -0.0480(4) -0.1318(5) 1.2236(4) 0.0497(15) Uani 1 1 d .
H11 H 0.0064 -0.0849 1.2579 0.060 Uiso 1 1 calc R
C12 C -0.1574(4) -0.2489(4) 1.0805(4) 0.0421(13) Uani 1 1 d .
H12 H -0.1781 -0.2804 1.0173 0.051 Uiso 1 1 calc R
C13 C -0.0984(4) -0.1546(5) 1.2668(4) 0.0517(16) Uani 1 1 d .
H13 H -0.0784 -0.1219 1.3298 0.062 Uiso 1 1 calc R
C14 C -0.2068(4) -0.2736(4) 1.1235(4) 0.0428(13) Uani 1 1 d .
H14 H -0.2595 -0.3225 1.0894 0.051 Uiso 1 1 calc R
C15 C -0.1782(3) -0.2255(4) 1.2177(3) 0.0337(10) Uani 1 1 d .
C16 C -0.2326(3) -0.2515(4) 1.2644(3) 0.0336(10) Uani 1 1 d .
C17 C -0.0246(3) -0.1408(4) 0.9550(3) 0.0323(10) Uani 1 1 d .
C18 C -0.0719(3) -0.1634(4) 0.8568(3) 0.0346(11) Uani 1 1 d .
C19 C -0.1572(4) -0.2287(4) 0.8036(4) 0.0435(14) Uani 1 1 d .
H19 H -0.1844 -0.2557 0.8312 0.052 Uiso 1 1 calc R
C20 C -0.0344(4) -0.1223(4) 0.8136(4) 0.0430(13) Uani 1 1 d .
H20 H 0.0216 -0.0775 0.8481 0.052 Uiso 1 1 calc R
C21 C -0.2015(4) -0.2533(4) 0.7100(4) 0.0441(13) Uani 1 1 d .
H21 H -0.2584 -0.2968 0.6754 0.053 Uiso 1 1 calc R
C22 C -0.0795(4) -0.1472(4) 0.7201(4) 0.0431(13) Uani 1 1 d .
H22 H -0.0538 -0.1188 0.6926 0.052 Uiso 1 1 calc R
C23 C -0.1628(3) -0.2143(4) 0.6669(3) 0.0324(10) Uani 1 1 d .
C24 C -0.2092(3) -0.2455(4) 0.5648(3) 0.0342(10) Uani 1 1 d .
C25 C 0.7888(4) 0.2611(4) 1.3045(4) 0.0378(11) Uani 1 1 d .
C26 C 0.8381(3) 0.2860(4) 1.2526(3) 0.0337(10) Uani 1 1 d .
C27 C 0.9336(4) 0.3197(5) 1.2927(4) 0.0461(14) Uani 1 1 d .
H27 H 0.9679 0.3264 1.3521 0.055 Uiso 1 1 calc R
C28 C 0.7878(3) 0.2732(5) 1.1637(4) 0.0454(14) Uani 1 1 d .
H28 H 0.7239 0.2501 1.1366 0.055 Uiso 1 1 calc R
C29 C 0.9781(3) 0.3435(5) 1.2451(4) 0.0451(14) Uani 1 1 d .
H29 H 1.0418 0.3679 1.2732 0.054 Uiso 1 1 calc R
C30 C 0.8315(3) 0.2943(5) 1.1140(4) 0.0447(14) Uani 1 1 d .
H30 H 0.7972 0.2843 1.0535 0.054 Uiso 1 1 calc R
C31 C 0.9276(3) 0.3309(4) 1.1556(3) 0.0328(10) Uani 1 1 d .
C32 C 0.9741(3) 0.3575(4) 1.1041(3) 0.0306(10) Uani 1 1 d .
C33 C 1.1021(3) 0.4217(4) 1.0992(3) 0.0312(10) Uani 1 1 d .
C34 C 1.2031(3) 0.4657(4) 1.1444(3) 0.0317(10) Uani 1 1 d .
C35 C 1.2555(3) 0.4782(4) 1.2342(4) 0.0431(14) Uani 1 1 d .
H35 H 1.2276 0.4594 1.2662 0.052 Uiso 1 1 calc R
C36 C 1.2458(3) 0.4948(4) 1.0974(3) 0.0377(12) Uani 1 1 d .
H36 H 1.2110 0.4861 1.0374 0.045 Uiso 1 1 calc R
C37 C 1.3499(3) 0.5191(4) 1.2754(3) 0.0413(13) Uani 1 1 d .
H37 H 1.3850 0.5273 1.3352 0.050 Uiso 1 1 calc R
C38 C 1.3412(3) 0.5371(4) 1.1402(4) 0.0393(12) Uani 1 1 d .
H38 H 1.3694 0.5576 1.1093 0.047 Uiso 1 1 calc R
C39 C 1.3926(3) 0.5478(4) 1.2291(3) 0.0338(10) Uani 1 1 d .
C40 C 1.4946(3) 0.5920(3) 1.2757(3) 0.0307(10) Uani 1 1 d .
C41 C 0.9665(3) 0.3650(4) 0.9734(3) 0.0321(10) Uani 1 1 d .
C42 C 0.9132(3) 0.3448(4) 0.8753(3) 0.0337(10) Uani 1 1 d .
C43 C 0.8190(4) 0.3010(4) 0.8305(4) 0.0445(14) Uani 1 1 d .
H43 H 0.7884 0.2866 0.8628 0.053 Uiso 1 1 calc R
C44 C 0.9566(4) 0.3699(5) 0.8278(4) 0.0510(17) Uani 1 1 d .
H44 H 1.0188 0.4016 0.8580 0.061 Uiso 1 1 calc R
C45 C 0.7711(3) 0.2793(4) 0.7383(4) 0.0443(14) Uani 1 1 d .
H45 H 0.7084 0.2493 0.7084 0.053 Uiso 1 1 calc R
C46 C 0.9079(4) 0.3480(5) 0.7353(4) 0.0492(16) Uani 1 1 d .
H46 H 0.9377 0.3647 0.7036 0.059 Uiso 1 1 calc R
C47 C 0.8152(3) 0.3016(4) 0.6897(3) 0.0332(10) Uani 1 1 d .
C48 C 0.7648(3) 0.2760(4) 0.5885(3) 0.0327(10) Uani 1 1 d .
C49 C 0.7535(13) 0.0244(13) 1.5637(13) 0.180(6) Uani 1 1 d U
H49A H 0.8062 0.0684 1.6171 0.270 Uiso 1 1 calc R
H49B H 0.7473 -0.0332 1.5669 0.270 Uiso 1 1 calc R
H49C H 0.6989 0.0438 1.5611 0.270 Uiso 1 1 calc R
C50 C 0.8782(7) -0.0021(7) 1.5018(8) 0.099(3) Uani 1 1 d U
H50A H 0.9054 -0.0121 1.4589 0.149 Uiso 1 1 calc R
H50B H 0.8727 -0.0537 1.5160 0.149 Uiso 1 1 calc R
H50C H 0.9166 0.0512 1.5572 0.149 Uiso 1 1 calc R
C53 C 0.7717(6) 0.4794(6) 1.4757(8) 0.082(3) Uani 1 1 d U
H53A H 0.8284 0.4628 1.4959 0.123 Uiso 1 1 calc R
H53B H 0.7836 0.5441 1.5056 0.123 Uiso 1 1 calc R
H53C H 0.7465 0.4600 1.4103 0.123 Uiso 1 1 calc R
C54 C 0.6084(5) 0.4881(5) 1.4821(6) 0.0652(19) Uani 1 1 d U
H54A H 0.5930 0.4864 1.4220 0.098 Uiso 1 1 calc R
H54B H 0.6343 0.5500 1.5274 0.098 Uiso 1 1 calc R
H54C H 0.5536 0.4619 1.4847 0.098 Uiso 1 1 calc R
C55 C -0.0091(5) -0.2353(6) 0.4633(7) 0.077(2) Uani 1 1 d U
H55A H -0.0129 -0.2511 0.4025 0.116 Uiso 1 1 calc R
H55B H 0.0545 -0.2171 0.5064 0.116 Uiso 1 1 calc R
H55C H -0.0363 -0.1861 0.4792 0.116 Uiso 1 1 calc R
C56 C -0.0112(4) -0.4094(5) 0.4283(6) 0.0632(19) Uani 1 1 d U
H56A H -0.0344 -0.4645 0.4310 0.095 Uiso 1 1 calc R
H56B H 0.0540 -0.3861 0.4669 0.095 Uiso 1 1 calc R
H56C H -0.0221 -0.4217 0.3660 0.095 Uiso 1 1 calc R
C57 C -0.4333(7) -0.5367(7) 0.0935(6) 0.090(3) Uani 1 1 d U
H57A H -0.4932 -0.5718 0.0787 0.135 Uiso 1 1 calc R
H57B H -0.4216 -0.5551 0.0396 0.135 Uiso 1 1 calc R
H57C H -0.4313 -0.4734 0.1152 0.135 Uiso 1 1 calc R
C58 C -0.2433(7) -0.5162(7) 0.1666(8) 0.100(3) Uani 1 1 d U
H58A H -0.2330 -0.4529 0.1793 0.150 Uiso 1 1 calc R
H58B H -0.2520 -0.5507 0.1046 0.150 Uiso 1 1 calc R
H58C H -0.1907 -0.5250 0.2085 0.150 Uiso 1 1 calc R
C59 C -0.4962(6) -0.1108(5) 0.4572(6) 0.070(2) Uani 1 1 d U
H59A H -0.4499 -0.0734 0.5185 0.106 Uiso 1 1 calc R
H59B H -0.5563 -0.1151 0.4569 0.106 Uiso 1 1 calc R
H59C H -0.4915 -0.0843 0.4167 0.106 Uiso 1 1 calc R
C60 C -0.4606(5) -0.2387(5) 0.5201(5) 0.0616(18) Uani 1 1 d U
H60A H -0.4427 -0.2940 0.5136 0.092 Uiso 1 1 calc R
H60B H -0.5166 -0.2431 0.5285 0.092 Uiso 1 1 calc R
H60C H -0.4125 -0.1887 0.5726 0.092 Uiso 1 1 calc R
Nd1 Nd 0.692210(15) 0.191951(18) 1.390631(16) 0.02825(9) Uani 1 1 d .
Nd2 Nd -0.309190(14) -0.321908(16) 0.363215(16) 0.02538(9) Uani 1 1 d .
N1 N 0.0631(3) -0.1065(3) 1.1332(3) 0.0375(10) Uani 1 1 d .
N2 N -0.0720(3) -0.1723(3) 0.9932(3) 0.0378(10) Uani 1 1 d .
N3 N 0.0653(3) -0.0921(3) 1.0009(3) 0.0365(10) Uani 1 1 d .
N4 N 1.0653(3) 0.3980(3) 1.1492(3) 0.0323(9) Uani 1 1 d .
N5 N 0.9221(3) 0.3382(3) 1.0164(3) 0.0367(10) Uani 1 1 d .
N6 N 1.0566(3) 0.4080(3) 1.0129(3) 0.0351(10) Uani 1 1 d .
O1 O 0.5450(3) 0.0751(3) 1.3565(3) 0.0471(10) Uani 1 1 d .
O2 O 0.5318(3) 0.1519(4) 1.2727(4) 0.0608(13) Uani 1 1 d .
O3 O -0.2162(3) -0.1999(3) 1.3449(3) 0.0474(10) Uani 1 1 d .
O4 O -0.2946(3) -0.3254(3) 1.2207(3) 0.0459(10) Uani 1 1 d .
O5 O -0.2719(3) -0.3200(3) 0.5181(2) 0.0396(8) Uani 1 1 d .
O6 O -0.1855(3) -0.1997(3) 0.5278(3) 0.0425(9) Uani 1 1 d .
O7 O 0.7030(3) 0.2425(4) 1.2708(3) 0.0523(11) Uani 1 1 d .
O8 O 0.8355(3) 0.2592(4) 1.3794(3) 0.0541(12) Uani 1 1 d .
O9 O 1.5417(2) 0.5938(3) 1.3525(3) 0.0372(8) Uani 1 1 d .
O10 O 1.5292(2) 0.6285(3) 1.2368(3) 0.0385(8) Uani 1 1 d .
O11 O 0.8078(2) 0.3020(3) 0.5491(2) 0.0385(8) Uani 1 1 d .
O12 O 0.6826(2) 0.2271(3) 0.5448(3) 0.0441(10) Uani 1 1 d .
O13 O 0.7844(3) 0.1071(3) 1.4588(4) 0.0657(13) Uani 1 1 d .
O14 O 0.6899(5) 0.0577(4) 1.2643(4) 0.0784(16) Uani 1 1 d U
H14A H 0.7343 0.0359 1.2970 0.094 Uiso 1 1 calc R
O15 O 0.6455(3) 0.3322(3) 1.4254(3) 0.0511(10) Uani 1 1 d .
O16 O -0.1636(3) -0.3619(3) 0.3918(3) 0.0511(10) Uani 1 1 d .
O17 O -0.3379(3) -0.4844(3) 0.2718(3) 0.0526(11) Uani 1 1 d .
O18 O -0.3838(3) -0.2053(3) 0.4186(3) 0.0476(10) Uani 1 1 d .
S1 S 0.77030(19) 0.01272(16) 1.4542(2) 0.0997(8) Uani 1 1 d U
C51 C 0.6635(4) -0.0065(3) 1.1737(3) 0.0338(11) Uani 1 1 d U
H51A H 0.5977 -0.0217 1.1400 0.051 Uiso 1 1 calc R
H51B H 0.6815 -0.0603 1.1747 0.051 Uiso 1 1 calc R
H51C H 0.6932 0.0186 1.1445 0.051 Uiso 1 1 calc R
S3 S 0.69036(12) 0.42527(11) 1.50446(11) 0.0513(4) Uani 1 1 d U
S4 S -0.06812(10) -0.32871(13) 0.46656(12) 0.0536(4) Uani 1 1 d U
S5 S -0.34767(13) -0.55463(12) 0.18062(15) 0.0676(5) Uani 1 1 d U
S6 S -0.47915(10) -0.22105(11) 0.41963(12) 0.0515(4) Uani 1 1 d 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'
Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
O2 C1 O1 123.1(5) . .
O2 C1 C2 117.6(5) . .
O1 C1 C2 119.3(5) . .
O2 C1 Nd1 58.6(3) . .
O1 C1 Nd1 64.6(3) . .
C2 C1 Nd1 175.9(4) . .
C4 C2 C3 119.6(5) . .
C4 C2 C1 119.7(5) . .
C3 C2 C1 120.7(5) . .
C2 C3 C5 119.6(5) . .
C2 C3 H3 120.2 . .
C5 C3 H3 120.2 . .
C2 C4 C6 121.1(5) . .
C2 C4 H4 119.4 . .
C6 C4 H4 119.4 . .
C7 C5 C3 121.2(5) . .
C7 C5 H5 119.4 . .
C3 C5 H5 119.4 . .
C4 C6 C7 119.2(5) . .
C4 C6 H6 120.4 . .
C7 C6 H6 120.4 . .
C5 C7 C6 119.3(5) . .
C5 C7 C8 120.1(5) . .
C6 C7 C8 120.6(5) . .
N3 C8 N1 125.4(4) . .
N3 C8 C7 118.7(4) . .
N1 C8 C7 116.0(4) . .
N1 C9 N2 125.6(4) . .
N1 C9 C10 116.8(4) . .
N2 C9 C10 117.6(4) . .
C12 C10 C11 118.9(5) . .
C12 C10 C9 120.7(4) . .
C11 C10 C9 120.4(4) . .
C10 C11 C13 120.4(5) . .
C10 C11 H11 119.8 . .
C13 C11 H11 119.8 . .
C14 C12 C10 121.1(5) . .
C14 C12 H12 119.5 . .
C10 C12 H12 119.5 . .
C11 C13 C15 120.9(5) . .
C11 C13 H13 119.6 . .
C15 C13 H13 119.6 . .
C12 C14 C15 120.1(5) . .
C12 C14 H14 119.9 . .
C15 C14 H14 119.9 . .
C13 C15 C14 118.6(5) . .
C13 C15 C16 121.1(5) . .
C14 C15 C16 120.2(5) . .
O3 C16 O4 121.4(5) . .
O3 C16 C15 120.1(5) . .
O4 C16 C15 118.5(5) . .
O3 C16 Nd2 61.7(3) . 1_556
O4 C16 Nd2 61.1(3) . 1_556
C15 C16 Nd2 168.0(4) . 1_556
N2 C17 N3 124.0(4) . .
N2 C17 C18 117.8(4) . .
N3 C17 C18 118.2(4) . .
C20 C18 C19 118.3(5) . .
C20 C18 C17 122.3(4) . .
C19 C18 C17 119.4(5) . .
C21 C19 C18 120.3(5) . .
C21 C19 H19 119.8 . .
C18 C19 H19 119.8 . .
C22 C20 C18 120.8(5) . .
C22 C20 H20 119.6 . .
C18 C20 H20 119.6 . .
C23 C21 C19 121.2(5) . .
C23 C21 H21 119.4 . .
C19 C21 H21 119.4 . .
C20 C22 C23 120.7(5) . .
C20 C22 H22 119.6 . .
C23 C22 H22 119.6 . .
C21 C23 C22 118.6(5) . .
C21 C23 C24 120.4(4) . .
C22 C23 C24 121.0(5) . .
O6 C24 O5 121.9(5) . .
O6 C24 C23 120.6(5) . .
O5 C24 C23 117.5(4) . .
O6 C24 Nd2 64.5(3) . .
O5 C24 Nd2 57.4(3) . .
C23 C24 Nd2 174.8(4) . .
O7 C25 O8 122.3(5) . .
O7 C25 C26 118.7(5) . .
O8 C25 C26 118.9(5) . .
O7 C25 Nd1 60.9(3) . .
O8 C25 Nd1 61.8(3) . .
C26 C25 Nd1 173.4(4) . .
C28 C26 C27 119.6(4) . .
C28 C26 C25 119.4(4) . .
C27 C26 C25 121.0(5) . .
C29 C27 C26 120.6(5) . .
C29 C27 H27 119.7 . .
C26 C27 H27 119.7 . .
C26 C28 C30 120.6(5) . .
C26 C28 H28 119.7 . .
C30 C28 H28 119.7 . .
C27 C29 C31 119.9(5) . .
C27 C29 H29 120.0 . .
C31 C29 H29 120.0 . .
C28 C30 C31 119.7(5) . .
C28 C30 H30 120.1 . .
C31 C30 H30 120.1 . .
C29 C31 C30 119.5(5) . .
C29 C31 C32 120.6(4) . .
C30 C31 C32 119.9(4) . .
N5 C32 N4 125.2(4) . .
N5 C32 C31 117.3(4) . .
N4 C32 C31 117.5(4) . .
N6 C33 N4 125.4(4) . .
N6 C33 C34 117.5(4) . .
N4 C33 C34 117.0(4) . .
C36 C34 C35 119.7(4) . .
C36 C34 C33 120.2(4) . .
C35 C34 C33 120.1(4) . .
C37 C35 C34 119.4(5) . .
C37 C35 H35 120.3 . .
C34 C35 H35 120.3 . .
C34 C36 C38 120.5(4) . .
C34 C36 H36 119.8 . .
C38 C36 H36 119.8 . .
C39 C37 C35 121.1(5) . .
C39 C37 H37 119.4 . .
C35 C37 H37 119.4 . .
C39 C38 C36 119.1(4) . .
C39 C38 H38 120.5 . .
C36 C38 H38 120.5 . .
C37 C39 C38 120.2(4) . .
C37 C39 C40 119.8(5) . .
C38 C39 C40 119.9(4) . .
O9 C40 O10 122.5(4) . .
O9 C40 C39 119.3(4) . .
O10 C40 C39 118.2(4) . .
O9 C40 Nd2 61.5(2) . 1_766
O10 C40 Nd2 61.0(2) . 1_766
C39 C40 Nd2 179.2(4) . 1_766
N5 C41 N6 124.2(4) . .
N5 C41 C42 118.1(4) . .
N6 C41 C42 117.7(4) . .
C44 C42 C43 119.4(5) . .
C44 C42 C41 120.1(4) . .
C43 C42 C41 120.5(4) . .
C45 C43 C42 119.9(5) . .
C45 C43 H43 120.0 . .
C42 C43 H43 120.0 . .
C42 C44 C46 120.2(5) . .
C42 C44 H44 119.9 . .
C46 C44 H44 119.9 . .
C43 C45 C47 120.7(5) . .
C43 C45 H45 119.6 . .
C47 C45 H45 119.6 . .
C47 C46 C44 120.6(5) . .
C47 C46 H46 119.7 . .
C44 C46 H46 119.7 . .
C46 C47 C45 119.1(5) . .
C46 C47 C48 119.4(4) . .
C45 C47 C48 121.5(4) . .
O12 C48 O11 121.7(4) . .
O12 C48 C47 119.8(4) . .
O11 C48 C47 118.4(4) . .
O12 C48 Nd1 62.9(3) . 1_554
O11 C48 Nd1 60.2(2) . 1_554
C47 C48 Nd1 165.7(4) . 1_554
S1 C49 H49A 109.5 . .
S1 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
S1 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
S1 C50 H50A 109.5 . .
S1 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
S1 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
S3 C53 H53A 109.5 . .
S3 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
S3 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
S3 C54 H54A 109.5 . .
S3 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
S3 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
S4 C55 H55A 109.5 . .
S4 C55 H55B 109.5 . .
H55A C55 H55B 109.5 . .
S4 C55 H55C 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
S4 C56 H56A 109.5 . .
S4 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
S4 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
S5 C57 H57A 109.5 . .
S5 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
S5 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
S5 C58 H58A 109.5 . .
S5 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
S5 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
S6 C59 H59A 109.5 . .
S6 C59 H59B 109.5 . .
H59A C59 H59B 109.5 . .
S6 C59 H59C 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
S6 C60 H60A 109.5 . .
S6 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
S6 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
O13 Nd1 O15 143.77(17) . .
O13 Nd1 O14 72.3(2) . .
O15 Nd1 O14 143.55(18) . .
O13 Nd1 O2 133.79(17) . .
O15 Nd1 O2 74.42(17) . .
O14 Nd1 O2 78.7(2) . .
O13 Nd1 O11 72.59(16) . 1_556
O15 Nd1 O11 73.10(14) . 1_556
O14 Nd1 O11 136.59(18) . 1_556
O2 Nd1 O11 144.68(17) . 1_556
O13 Nd1 O7 127.79(17) . .
O15 Nd1 O7 76.13(16) . .
O14 Nd1 O7 72.9(2) . .
O2 Nd1 O7 73.51(14) . .
O11 Nd1 O7 111.17(14) 1_556 .
O13 Nd1 O8 85.97(17) . .
O15 Nd1 O8 94.06(17) . .
O14 Nd1 O8 81.2(2) . .
O2 Nd1 O8 124.44(14) . .
O11 Nd1 O8 71.62(13) 1_556 .
O7 Nd1 O8 51.10(13) . .
O13 Nd1 O12 74.32(17) . 1_556
O15 Nd1 O12 75.41(15) . 1_556
O14 Nd1 O12 136.87(19) . 1_556
O2 Nd1 O12 106.78(15) . 1_556
O11 Nd1 O12 51.35(12) 1_556 1_556
O7 Nd1 O12 150.21(16) . 1_556
O8 Nd1 O12 122.79(13) . 1_556
O13 Nd1 O1 88.19(16) . .
O15 Nd1 O1 101.64(16) . .
O14 Nd1 O1 79.19(19) . .
O2 Nd1 O1 50.95(14) . .
O11 Nd1 O1 124.13(12) 1_556 .
O7 Nd1 O1 121.53(13) . .
O8 Nd1 O1 160.39(16) . .
O12 Nd1 O1 73.17(13) 1_556 .
O13 Nd1 C25 106.67(18) . .
O15 Nd1 C25 86.10(17) . .
O14 Nd1 C25 74.0(2) . .
O2 Nd1 C25 98.75(15) . .
O11 Nd1 C25 92.54(14) 1_556 .
O7 Nd1 C25 25.49(14) . .
O8 Nd1 C25 25.70(14) . .
O12 Nd1 C25 142.70(15) 1_556 .
O1 Nd1 C25 143.28(14) . .
O13 Nd1 C48 68.35(17) . 1_556
O15 Nd1 C48 75.71(15) . 1_556
O14 Nd1 C48 140.66(19) . 1_556
O2 Nd1 C48 129.83(16) . 1_556
O11 Nd1 C48 25.85(13) 1_556 1_556
O7 Nd1 C48 134.86(16) . 1_556
O8 Nd1 C48 96.92(14) . 1_556
O12 Nd1 C48 25.88(13) 1_556 1_556
O1 Nd1 C48 98.28(13) . 1_556
C25 Nd1 C48 118.35(15) . 1_556
O13 Nd1 C1 111.80(18) . .
O15 Nd1 C1 87.44(16) . .
O14 Nd1 C1 78.14(19) . .
O2 Nd1 C1 25.29(16) . .
O11 Nd1 C1 139.44(14) 1_556 .
O7 Nd1 C1 97.56(15) . .
O8 Nd1 C1 146.70(14) . .
O12 Nd1 C1 89.81(14) 1_556 .
O1 Nd1 C1 25.67(15) . .
C25 Nd1 C1 121.89(16) . .
C48 Nd1 C1 115.58(15) 1_556 .
O16 Nd2 O17 70.03(15) . .
O16 Nd2 O18 144.77(15) . .
O17 Nd2 O18 143.39(14) . .
O16 Nd2 O5 80.41(15) . .
O17 Nd2 O5 100.02(15) . .
O18 Nd2 O5 81.77(14) . .
O16 Nd2 O4 81.92(15) . 1_554
O17 Nd2 O4 77.43(15) . 1_554
O18 Nd2 O4 111.13(15) . 1_554
O5 Nd2 O4 161.91(13) . 1_554
O16 Nd2 O10 139.90(14) . 1_344
O17 Nd2 O10 74.55(14) . 1_344
O18 Nd2 O10 74.64(14) . 1_344
O5 Nd2 O10 124.54(12) . 1_344
O4 Nd2 O10 72.46(12) 1_554 1_344
O16 Nd2 O3 78.60(16) . 1_554
O17 Nd2 O3 122.73(15) . 1_554
O18 Nd2 O3 84.86(14) . 1_554
O5 Nd2 O3 120.75(13) . 1_554
O4 Nd2 O3 51.11(13) 1_554 1_554
O10 Nd2 O3 106.37(13) 1_344 1_554
O16 Nd2 O9 128.63(14) . 1_344
O17 Nd2 O9 71.55(15) . 1_344
O18 Nd2 O9 73.95(14) . 1_344
O5 Nd2 O9 74.09(12) . 1_344
O4 Nd2 O9 120.84(12) 1_554 1_344
O10 Nd2 O9 51.46(11) 1_344 1_344
O3 Nd2 O9 152.42(14) 1_554 1_344
O16 Nd2 O6 72.23(14) . .
O17 Nd2 O6 135.36(14) . .
O18 Nd2 O6 72.98(14) . .
O5 Nd2 O6 50.34(12) . .
O4 Nd2 O6 119.69(12) 1_554 .
O10 Nd2 O6 147.61(14) 1_344 .
O3 Nd2 O6 70.53(12) 1_554 .
O9 Nd2 O6 117.88(12) 1_344 .
O16 Nd2 C16 75.96(15) . 1_554
O17 Nd2 C16 98.91(16) . 1_554
O18 Nd2 C16 101.35(15) . 1_554
O5 Nd2 C16 142.36(13) . 1_554
O4 Nd2 C16 25.82(14) 1_554 1_554
O10 Nd2 C16 91.82(13) 1_344 1_554
O3 Nd2 C16 25.67(14) 1_554 1_554
O9 Nd2 C16 143.20(13) 1_344 1_554
O6 Nd2 C16 94.21(13) . 1_554
O16 Nd2 C40 139.97(15) . 1_344
O17 Nd2 C40 70.63(15) . 1_344
O18 Nd2 C40 73.00(14) . 1_344
O5 Nd2 C40 99.41(13) . 1_344
O4 Nd2 C40 96.61(13) 1_554 1_344
O10 Nd2 C40 25.78(13) 1_344 1_344
O3 Nd2 C40 130.65(15) 1_554 1_344
O9 Nd2 C40 25.70(13) 1_344 1_344
O6 Nd2 C40 137.10(13) . 1_344
C16 Nd2 C40 117.53(14) 1_554 1_344
O16 Nd2 C24 74.94(15) . .
O17 Nd2 C24 119.43(16) . .
O18 Nd2 C24 75.98(15) . .
O5 Nd2 C24 25.30(13) . .
O4 Nd2 C24 142.93(13) 1_554 .
O10 Nd2 C24 141.25(13) 1_344 .
O3 Nd2 C24 95.52(14) 1_554 .
O9 Nd2 C24 96.22(13) 1_344 .
O6 Nd2 C24 25.04(13) . .
C16 Nd2 C24 118.45(14) 1_554 .
C40 Nd2 C24 119.73(14) 1_344 .
C9 N1 C8 114.5(4) . .
C9 N2 C17 115.5(4) . .
C8 N3 C17 114.9(4) . .
C33 N4 C32 114.2(4) . .
C32 N5 C41 115.2(4) . .
C33 N6 C41 115.8(4) . .
C1 O1 Nd1 89.7(3) . .
C1 O2 Nd1 96.1(3) . .
C16 O3 Nd2 92.6(3) . 1_556
C16 O4 Nd2 93.1(3) . 1_556
C24 O5 Nd2 97.3(3) . .
C24 O6 Nd2 90.4(3) . .
C25 O7 Nd1 93.6(3) . .
C25 O8 Nd1 92.5(3) . .
C40 O9 Nd2 92.8(3) . 1_766
C40 O10 Nd2 93.2(3) . 1_766
C48 O11 Nd1 93.9(3) . 1_554
C48 O12 Nd1 91.2(3) . 1_554
S1 O13 Nd1 137.1(3) . .
C51 O14 Nd1 158.4(5) . .
C51 O14 H14A 100.8 . .
Nd1 O14 H14A 100.8 . .
S3 O15 Nd1 132.7(2) . .
S4 O16 Nd2 138.4(3) . .
S5 O17 Nd2 144.3(3) . .
S6 O18 Nd2 126.9(2) . .
O13 S1 C50 107.1(4) . .
O13 S1 C49 105.0(6) . .
C50 S1 C49 90.0(7) . .
O14 C51 H51A 109.5 . .
O14 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
O14 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
O15 S3 C54 104.7(3) . .
O15 S3 C53 104.1(4) . .
C54 S3 C53 97.2(4) . .
O16 S4 C55 108.2(4) . .
O16 S4 C56 105.1(3) . .
C55 S4 C56 100.5(4) . .
O17 S5 C57 106.3(4) . .
O17 S5 C58 106.3(4) . .
C57 S5 C58 100.4(5) . .
O18 S6 C59 104.2(3) . .
O18 S6 C60 105.0(3) . .
C59 S6 C60 99.0(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.242(7) .
C1 O1 1.252(7) .
C1 C2 1.520(6) .
C1 Nd1 2.891(5) .
C2 C4 1.374(8) .
C2 C3 1.383(8) .
C3 C5 1.391(7) .
C3 H3 0.9300 .
C4 C6 1.393(7) .
C4 H4 0.9300 .
C5 C7 1.372(8) .
C5 H5 0.9300 .
C6 C7 1.400(8) .
C6 H6 0.9300 .
C7 C8 1.483(6) .
C8 N3 1.332(6) .
C8 N1 1.344(6) .
C9 N1 1.329(6) .
C9 N2 1.332(6) .
C9 C10 1.492(6) .
C10 C12 1.379(7) .
C10 C11 1.380(7) .
C11 C13 1.381(7) .
C11 H11 0.9300 .
C12 C14 1.376(7) .
C12 H12 0.9300 .
C13 C15 1.381(7) .
C13 H13 0.9300 .
C14 C15 1.392(7) .
C14 H14 0.9300 .
C15 C16 1.502(6) .
C16 O3 1.248(7) .
C16 O4 1.255(6) .
C16 Nd2 2.878(5) 1_556
C17 N2 1.336(6) .
C17 N3 1.354(6) .
C17 C18 1.465(7) .
C18 C20 1.396(7) .
C18 C19 1.396(7) .
C19 C21 1.386(7) .
C19 H19 0.9300 .
C20 C22 1.383(7) .
C20 H20 0.9300 .
C21 C23 1.385(7) .
C21 H21 0.9300 .
C22 C23 1.388(7) .
C22 H22 0.9300 .
C23 C24 1.498(7) .
C24 O6 1.246(6) .
C24 O5 1.268(6) .
C24 Nd2 2.943(5) .
C25 O7 1.243(6) .
C25 O8 1.252(7) .
C25 C26 1.508(6) .
C25 Nd1 2.884(5) .
C26 C28 1.374(7) .
C26 C27 1.389(7) .
C27 C29 1.384(7) .
C27 H27 0.9300 .
C28 C30 1.387(7) .
C28 H28 0.9300 .
C29 C31 1.384(7) .
C29 H29 0.9300 .
C30 C31 1.403(7) .
C30 H30 0.9300 .
C31 C32 1.483(6) .
C32 N5 1.333(6) .
C32 N4 1.343(6) .
C33 N6 1.318(6) .
C33 N4 1.337(6) .
C33 C34 1.485(6) .
C34 C36 1.394(7) .
C34 C35 1.395(7) .
C35 C37 1.389(7) .
C35 H35 0.9300 .
C36 C38 1.405(6) .
C36 H36 0.9300 .
C37 C39 1.379(7) .
C37 H37 0.9300 .
C38 C39 1.389(7) .
C38 H38 0.9300 .
C39 C40 1.500(6) .
C40 O9 1.254(6) .
C40 O10 1.258(6) .
C40 Nd2 2.889(4) 1_766
C41 N5 1.336(6) .
C41 N6 1.339(6) .
C41 C42 1.482(6) .
C42 C44 1.379(7) .
C42 C43 1.394(7) .
C43 C45 1.379(7) .
C43 H43 0.9300 .
C44 C46 1.384(7) .
C44 H44 0.9300 .
C45 C47 1.384(7) .
C45 H45 0.9300 .
C46 C47 1.382(7) .
C46 H46 0.9300 .
C47 C48 1.503(6) .
C48 O12 1.259(6) .
C48 O11 1.260(6) .
C48 Nd1 2.884(5) 1_554
C49 S1 1.939(18) .
C49 H49A 0.9600 .
C49 H49B 0.9600 .
C49 H49C 0.9600 .
C50 S1 1.722(10) .
C50 H50A 0.9600 .
C50 H50B 0.9600 .
C50 H50C 0.9600 .
C53 S3 1.804(9) .
C53 H53A 0.9600 .
C53 H53B 0.9600 .
C53 H53C 0.9600 .
C54 S3 1.779(7) .
C54 H54A 0.9600 .
C54 H54B 0.9600 .
C54 H54C 0.9600 .
C55 S4 1.736(8) .
C55 H55A 0.9600 .
C55 H55B 0.9600 .
C55 H55C 0.9600 .
C56 S4 1.761(7) .
C56 H56A 0.9600 .
C56 H56B 0.9600 .
C56 H56C 0.9600 .
C57 S5 1.777(10) .
C57 H57A 0.9600 .
C57 H57B 0.9600 .
C57 H57C 0.9600 .
C58 S5 1.854(10) .
C58 H58A 0.9600 .
C58 H58B 0.9600 .
C58 H58C 0.9600 .
C59 S6 1.776(7) .
C59 H59A 0.9600 .
C59 H59B 0.9600 .
C59 H59C 0.9600 .
C60 S6 1.777(7) .
C60 H60A 0.9600 .
C60 H60B 0.9600 .
C60 H60C 0.9600 .
Nd1 O13 2.422(5) .
Nd1 O15 2.432(4) .
Nd1 O14 2.467(5) .
Nd1 O2 2.481(4) .
Nd1 O11 2.509(4) 1_556
Nd1 O7 2.525(4) .
Nd1 O8 2.544(4) .
Nd1 O12 2.568(4) 1_556
Nd1 O1 2.611(4) .
Nd1 C48 2.884(5) 1_556
Nd2 O16 2.431(4) .
Nd2 O17 2.450(4) .
Nd2 O18 2.455(4) .
Nd2 O5 2.499(4) .
Nd2 O4 2.523(4) 1_554
Nd2 O10 2.530(3) 1_344
Nd2 O3 2.537(4) 1_554
Nd2 O9 2.543(3) 1_344
Nd2 O6 2.657(4) .
Nd2 C16 2.878(5) 1_554
Nd2 C40 2.889(4) 1_344
O3 Nd2 2.537(4) 1_556
O4 Nd2 2.523(4) 1_556
O9 Nd2 2.543(3) 1_766
O10 Nd2 2.530(3) 1_766
O11 Nd1 2.509(4) 1_554
O12 Nd1 2.568(4) 1_554
O13 S1 1.505(6) .
O14 C51 1.407(6) .
O14 H14A 0.9300 .
O15 S3 1.509(5) .
O16 S4 1.490(4) .
O17 S5 1.520(5) .
O18 S6 1.534(4) .
C51 H51A 0.9600 .
C51 H51B 0.9600 .
C51 H51C 0.9600 .
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_4
O2 C1 C2 C4 6.6(9) . .
O1 C1 C2 C4 -173.4(6) . .
Nd1 C1 C2 C4 28(6) . .
O2 C1 C2 C3 -172.6(6) . .
O1 C1 C2 C3 7.4(9) . .
Nd1 C1 C2 C3 -151(5) . .
C4 C2 C3 C5 1.5(10) . .
C1 C2 C3 C5 -179.2(6) . .
C3 C2 C4 C6 -2.5(11) . .
C1 C2 C4 C6 178.3(7) . .
C2 C3 C5 C7 0.1(10) . .
C2 C4 C6 C7 1.8(13) . .
C3 C5 C7 C6 -0.8(10) . .
C3 C5 C7 C8 178.4(6) . .
C4 C6 C7 C5 -0.2(11) . .
C4 C6 C7 C8 -179.4(7) . .
C5 C7 C8 N3 -157.4(6) . .
C6 C7 C8 N3 21.8(9) . .
C5 C7 C8 N1 22.5(8) . .
C6 C7 C8 N1 -158.4(6) . .
N1 C9 C10 C12 -157.1(6) . .
N2 C9 C10 C12 22.4(8) . .
N1 C9 C10 C11 24.7(8) . .
N2 C9 C10 C11 -155.8(6) . .
C12 C10 C11 C13 -1.4(10) . .
C9 C10 C11 C13 176.8(6) . .
C11 C10 C12 C14 -0.3(10) . .
C9 C10 C12 C14 -178.5(6) . .
C10 C11 C13 C15 1.5(11) . .
C10 C12 C14 C15 1.8(10) . .
C11 C13 C15 C14 0.0(10) . .
C11 C13 C15 C16 179.2(6) . .
C12 C14 C15 C13 -1.6(10) . .
C12 C14 C15 C16 179.2(6) . .
C13 C15 C16 O3 12.7(9) . .
C14 C15 C16 O3 -168.1(6) . .
C13 C15 C16 O4 -167.6(6) . .
C14 C15 C16 O4 11.6(8) . .
C13 C15 C16 Nd2 -82.6(19) . 1_556
C14 C15 C16 Nd2 96.6(17) . 1_556
N2 C17 C18 C20 169.4(6) . .
N3 C17 C18 C20 -12.9(9) . .
N2 C17 C18 C19 -11.1(8) . .
N3 C17 C18 C19 166.6(6) . .
C20 C18 C19 C21 1.8(10) . .
C17 C18 C19 C21 -177.7(6) . .
C19 C18 C20 C22 -1.6(10) . .
C17 C18 C20 C22 177.9(6) . .
C18 C19 C21 C23 0.1(10) . .
C18 C20 C22 C23 -0.5(10) . .
C19 C21 C23 C22 -2.2(10) . .
C19 C21 C23 C24 176.6(6) . .
C20 C22 C23 C21 2.4(9) . .
C20 C22 C23 C24 -176.4(6) . .
C21 C23 C24 O6 165.8(6) . .
C22 C23 C24 O6 -15.5(8) . .
C21 C23 C24 O5 -15.0(8) . .
C22 C23 C24 O5 163.7(5) . .
C21 C23 C24 Nd2 -20(4) . .
C22 C23 C24 Nd2 158(4) . .
O7 C25 C26 C28 -10.7(9) . .
O8 C25 C26 C28 168.8(6) . .
Nd1 C25 C26 C28 74(3) . .
O7 C25 C26 C27 170.7(6) . .
O8 C25 C26 C27 -9.8(9) . .
Nd1 C25 C26 C27 -104(3) . .
C28 C26 C27 C29 2.3(10) . .
C25 C26 C27 C29 -179.2(6) . .
C27 C26 C28 C30 -0.5(10) . .
C25 C26 C28 C30 -179.1(6) . .
C26 C27 C29 C31 -2.1(11) . .
C26 C28 C30 C31 -1.4(10) . .
C27 C29 C31 C30 0.2(10) . .
C27 C29 C31 C32 178.9(6) . .
C28 C30 C31 C29 1.5(10) . .
C28 C30 C31 C32 -177.2(6) . .
C29 C31 C32 N5 175.9(6) . .
C30 C31 C32 N5 -5.4(8) . .
C29 C31 C32 N4 -3.2(8) . .
C30 C31 C32 N4 175.5(5) . .
N6 C33 C34 C36 3.0(8) . .
N4 C33 C34 C36 -178.0(5) . .
N6 C33 C34 C35 -177.2(6) . .
N4 C33 C34 C35 1.9(8) . .
C36 C34 C35 C37 -0.4(10) . .
C33 C34 C35 C37 179.8(6) . .
C35 C34 C36 C38 -0.4(9) . .
C33 C34 C36 C38 179.5(5) . .
C34 C35 C37 C39 0.2(10) . .
C34 C36 C38 C39 1.3(9) . .
C35 C37 C39 C38 0.8(10) . .
C35 C37 C39 C40 179.8(6) . .
C36 C38 C39 C37 -1.5(9) . .
C36 C38 C39 C40 179.5(5) . .
C37 C39 C40 O9 7.5(8) . .
C38 C39 C40 O9 -173.5(5) . .
C37 C39 C40 O10 -170.4(5) . .
C38 C39 C40 O10 8.6(8) . .
C37 C39 C40 Nd2 -167(100) . 1_766
C38 C39 C40 Nd2 12(30) . 1_766
N5 C41 C42 C44 -179.0(6) . .
N6 C41 C42 C44 0.2(9) . .
N5 C41 C42 C43 1.6(8) . .
N6 C41 C42 C43 -179.3(6) . .
C44 C42 C43 C45 3.2(10) . .
C41 C42 C43 C45 -177.3(6) . .
C43 C42 C44 C46 -3.0(11) . .
C41 C42 C44 C46 177.5(6) . .
C42 C43 C45 C47 -1.0(10) . .
C42 C44 C46 C47 0.6(11) . .
C44 C46 C47 C45 1.6(10) . .
C44 C46 C47 C48 -177.9(6) . .
C43 C45 C47 C46 -1.4(10) . .
C43 C45 C47 C48 178.1(6) . .
C46 C47 C48 O12 174.0(6) . .
C45 C47 C48 O12 -5.5(9) . .
C46 C47 C48 O11 -3.7(8) . .
C45 C47 C48 O11 176.8(6) . .
C46 C47 C48 Nd1 76.9(16) . 1_554
C45 C47 C48 Nd1 -102.6(14) . 1_554
O7 C25 Nd1 O13 149.1(4) . .
O8 C25 Nd1 O13 -37.7(4) . .
C26 C25 Nd1 O13 60(3) . .
O7 C25 Nd1 O15 -65.5(4) . .
O8 C25 Nd1 O15 107.8(4) . .
C26 C25 Nd1 O15 -154(3) . .
O7 C25 Nd1 O14 83.6(4) . .
O8 C25 Nd1 O14 -103.1(4) . .
C26 C25 Nd1 O14 -5(3) . .
O7 C25 Nd1 O2 8.1(4) . .
O8 C25 Nd1 O2 -178.7(4) . .
C26 C25 Nd1 O2 -81(3) . .
O7 C25 Nd1 O11 -138.3(4) . 1_556
O8 C25 Nd1 O11 34.9(4) . 1_556
C26 C25 Nd1 O11 133(3) . 1_556
O8 C25 Nd1 O7 173.2(7) . .
C26 C25 Nd1 O7 -89(3) . .
O7 C25 Nd1 O8 -173.2(7) . .
C26 C25 Nd1 O8 98(3) . .
O7 C25 Nd1 O12 -125.1(4) . 1_556
O8 C25 Nd1 O12 48.2(5) . 1_556
C26 C25 Nd1 O12 146(3) . 1_556
O7 C25 Nd1 O1 38.8(5) . .
O8 C25 Nd1 O1 -147.9(4) . .
C26 C25 Nd1 O1 -50(3) . .
O7 C25 Nd1 C48 -136.9(4) . 1_556
O8 C25 Nd1 C48 36.3(4) . 1_556
C26 C25 Nd1 C48 134(3) . 1_556
O7 C25 Nd1 C1 19.1(5) . .
O8 C25 Nd1 C1 -167.7(4) . .
C26 C25 Nd1 C1 -70(3) . .
O2 C1 Nd1 O13 -153.9(4) . .
O1 C1 Nd1 O13 24.4(4) . .
C2 C1 Nd1 O13 -176(5) . .
O2 C1 Nd1 O15 57.7(4) . .
O1 C1 Nd1 O15 -124.0(4) . .
C2 C1 Nd1 O15 35(5) . .
O2 C1 Nd1 O14 -88.7(4) . .
O1 C1 Nd1 O14 89.7(4) . .
C2 C1 Nd1 O14 -111(5) . .
O1 C1 Nd1 O2 178.4(6) . .
C2 C1 Nd1 O2 -23(5) . .
O2 C1 Nd1 O11 117.7(4) . 1_556
O1 C1 Nd1 O11 -64.0(4) . 1_556
C2 C1 Nd1 O11 95(5) . 1_556
O2 C1 Nd1 O7 -18.0(4) . .
O1 C1 Nd1 O7 160.4(3) . .
C2 C1 Nd1 O7 -41(5) . .
O2 C1 Nd1 O8 -35.9(6) . .
O1 C1 Nd1 O8 142.5(4) . .
C2 C1 Nd1 O8 -58(5) . .
O2 C1 Nd1 O12 133.1(4) . 1_556
O1 C1 Nd1 O12 -48.6(3) . 1_556
C2 C1 Nd1 O12 111(5) . 1_556
O2 C1 Nd1 O1 -178.4(6) . .
C2 C1 Nd1 O1 159(6) . .
O2 C1 Nd1 C25 -26.1(5) . .
O1 C1 Nd1 C25 152.2(3) . .
C2 C1 Nd1 C25 -49(5) . .
O2 C1 Nd1 C48 130.5(4) . 1_556
O1 C1 Nd1 C48 -51.2(4) . 1_556
C2 C1 Nd1 C48 108(5) . 1_556
O6 C24 Nd2 O16 80.2(3) . .
O5 C24 Nd2 O16 -99.5(3) . .
C23 C24 Nd2 O16 -94(4) . .
O6 C24 Nd2 O17 136.3(3) . .
O5 C24 Nd2 O17 -43.5(4) . .
C23 C24 Nd2 O17 -38(4) . .
O6 C24 Nd2 O18 -79.7(3) . .
O5 C24 Nd2 O18 100.6(3) . .
C23 C24 Nd2 O18 106(4) . .
O6 C24 Nd2 O5 179.7(5) . .
C23 C24 Nd2 O5 6(4) . .
O6 C24 Nd2 O4 26.9(5) . 1_554
O5 C24 Nd2 O4 -152.8(3) . 1_554
C23 C24 Nd2 O4 -147(4) . 1_554
O6 C24 Nd2 O10 -121.4(3) . 1_344
O5 C24 Nd2 O10 58.9(4) . 1_344
C23 C24 Nd2 O10 64(4) . 1_344
O6 C24 Nd2 O3 3.6(3) . 1_554
O5 C24 Nd2 O3 -176.2(3) . 1_554
C23 C24 Nd2 O3 -171(4) . 1_554
O6 C24 Nd2 O9 -151.4(3) . 1_344
O5 C24 Nd2 O9 28.8(3) . 1_344
C23 C24 Nd2 O9 34(4) . 1_344
O5 C24 Nd2 O6 -179.7(5) . .
C23 C24 Nd2 O6 -174(4) . .
O6 C24 Nd2 C16 15.8(4) . 1_554
O5 C24 Nd2 C16 -164.0(3) . 1_554
C23 C24 Nd2 C16 -158(4) . 1_554
O6 C24 Nd2 C40 -140.4(3) . 1_344
O5 C24 Nd2 C40 39.9(4) . 1_344
C23 C24 Nd2 C40 45(4) . 1_344
N2 C9 N1 C8 3.2(9) . .
C10 C9 N1 C8 -177.4(5) . .
N3 C8 N1 C9 1.7(9) . .
C7 C8 N1 C9 -178.1(5) . .
N1 C9 N2 C17 -5.0(9) . .
C10 C9 N2 C17 175.6(5) . .
N3 C17 N2 C9 2.0(9) . .
C18 C17 N2 C9 179.6(5) . .
N1 C8 N3 C17 -4.2(9) . .
C7 C8 N3 C17 175.6(5) . .
N2 C17 N3 C8 2.2(8) . .
C18 C17 N3 C8 -175.4(5) . .
N6 C33 N4 C32 -0.2(8) . .
C34 C33 N4 C32 -179.1(5) . .
N5 C32 N4 C33 2.2(8) . .
C31 C32 N4 C33 -178.8(5) . .
N4 C32 N5 C41 -2.2(8) . .
C31 C32 N5 C41 178.8(5) . .
N6 C41 N5 C32 0.2(9) . .
C42 C41 N5 C32 179.3(5) . .
N4 C33 N6 C41 -1.5(8) . .
C34 C33 N6 C41 177.4(5) . .
N5 C41 N6 C33 1.5(9) . .
C42 C41 N6 C33 -177.6(5) . .
O2 C1 O1 Nd1 1.7(6) . .
C2 C1 O1 Nd1 -178.3(5) . .
O13 Nd1 O1 C1 -157.4(4) . .
O15 Nd1 O1 C1 57.7(4) . .
O14 Nd1 O1 C1 -85.1(4) . .
O2 Nd1 O1 C1 -0.9(3) . .
O11 Nd1 O1 C1 135.1(3) 1_556 .
O7 Nd1 O1 C1 -23.0(4) . .
O8 Nd1 O1 C1 -84.8(5) . .
O12 Nd1 O1 C1 128.4(4) 1_556 .
C25 Nd1 O1 C1 -41.5(5) . .
C48 Nd1 O1 C1 134.8(3) 1_556 .
O1 C1 O2 Nd1 -1.8(7) . .
C2 C1 O2 Nd1 178.2(4) . .
O13 Nd1 O2 C1 34.4(5) . .
O15 Nd1 O2 C1 -118.8(4) . .
O14 Nd1 O2 C1 86.1(4) . .
O11 Nd1 O2 C1 -95.1(4) 1_556 .
O7 Nd1 O2 C1 161.4(4) . .
O8 Nd1 O2 C1 157.0(4) . .
O12 Nd1 O2 C1 -49.7(4) 1_556 .
O1 Nd1 O2 C1 0.9(3) . .
C25 Nd1 O2 C1 157.8(4) . .
C48 Nd1 O2 C1 -63.3(5) 1_556 .
O4 C16 O3 Nd2 13.9(6) . 1_556
C15 C16 O3 Nd2 -166.4(4) . 1_556
O3 C16 O4 Nd2 -13.9(6) . 1_556
C15 C16 O4 Nd2 166.3(4) . 1_556
O6 C24 O5 Nd2 -0.3(6) . .
C23 C24 O5 Nd2 -179.4(4) . .
O16 Nd2 O5 C24 75.0(3) . .
O17 Nd2 O5 C24 142.5(3) . .
O18 Nd2 O5 C24 -74.5(3) . .
O4 Nd2 O5 C24 62.4(6) 1_554 .
O10 Nd2 O5 C24 -139.4(3) 1_344 .
O3 Nd2 O5 C24 4.5(4) 1_554 .
O9 Nd2 O5 C24 -150.1(3) 1_344 .
O6 Nd2 O5 C24 0.2(3) . .
C16 Nd2 O5 C24 23.4(4) 1_554 .
C40 Nd2 O5 C24 -145.6(3) 1_344 .
O5 C24 O6 Nd2 0.3(5) . .
C23 C24 O6 Nd2 179.4(5) . .
O16 Nd2 O6 C24 -92.4(3) . .
O17 Nd2 O6 C24 -59.0(4) . .
O18 Nd2 O6 C24 93.3(3) . .
O5 Nd2 O6 C24 -0.2(3) . .
O4 Nd2 O6 C24 -161.7(3) 1_554 .
O10 Nd2 O6 C24 93.7(4) 1_344 .
O3 Nd2 O6 C24 -176.2(4) 1_554 .
O9 Nd2 O6 C24 32.5(4) 1_344 .
C16 Nd2 O6 C24 -166.2(3) 1_554 .
C40 Nd2 O6 C24 54.4(4) 1_344 .
O8 C25 O7 Nd1 -7.0(7) . .
C26 C25 O7 Nd1 172.5(5) . .
O13 Nd1 O7 C25 -38.5(5) . .
O15 Nd1 O7 C25 110.8(4) . .
O14 Nd1 O7 C25 -88.7(4) . .
O2 Nd1 O7 C25 -171.6(4) . .
O11 Nd1 O7 C25 45.4(4) 1_556 .
O8 Nd1 O7 C25 3.8(4) . .
O12 Nd1 O7 C25 93.2(4) 1_556 .
O1 Nd1 O7 C25 -153.9(4) . .
C48 Nd1 O7 C25 58.0(5) 1_556 .
C1 Nd1 O7 C25 -163.7(4) . .
O7 C25 O8 Nd1 7.0(7) . .
C26 C25 O8 Nd1 -172.5(5) . .
O13 Nd1 O8 C25 144.1(4) . .
O15 Nd1 O8 C25 -72.3(4) . .
O14 Nd1 O8 C25 71.4(4) . .
O2 Nd1 O8 C25 1.6(5) . .
O11 Nd1 O8 C25 -142.9(4) 1_556 .
O7 Nd1 O8 C25 -3.7(4) . .
O12 Nd1 O8 C25 -147.5(4) 1_556 .
O1 Nd1 O8 C25 71.1(6) . .
C48 Nd1 O8 C25 -148.3(4) 1_556 .
C1 Nd1 O8 C25 19.3(6) . .
O10 C40 O9 Nd2 -2.1(6) . 1_766
C39 C40 O9 Nd2 -179.9(4) . 1_766
O9 C40 O10 Nd2 2.1(6) . 1_766
C39 C40 O10 Nd2 179.9(4) . 1_766
O12 C48 O11 Nd1 -14.0(6) . 1_554
C47 C48 O11 Nd1 163.7(4) . 1_554
O11 C48 O12 Nd1 13.7(6) . 1_554
C47 C48 O12 Nd1 -164.0(4) . 1_554
O15 Nd1 O13 S1 128.1(5) . .
O14 Nd1 O13 S1 -58.5(5) . .
O2 Nd1 O13 S1 -4.6(7) . .
O11 Nd1 O13 S1 147.5(6) 1_556 .
O7 Nd1 O13 S1 -108.9(5) . .
O8 Nd1 O13 S1 -140.5(5) . .
O12 Nd1 O13 S1 93.8(5) 1_556 .
O1 Nd1 O13 S1 20.8(5) . .
C25 Nd1 O13 S1 -125.1(5) . .
C48 Nd1 O13 S1 120.4(6) 1_556 .
C1 Nd1 O13 S1 10.4(6) . .
O13 Nd1 O14 C51 170.8(13) . .
O15 Nd1 O14 C51 -15.8(15) . .
O2 Nd1 O14 C51 27.2(12) . .
O11 Nd1 O14 C51 -151.8(11) 1_556 .
O7 Nd1 O14 C51 -48.8(12) . .
O8 Nd1 O14 C51 -100.7(13) . .
O12 Nd1 O14 C51 129.8(12) 1_556 .
O1 Nd1 O14 C51 79.2(13) . .
C25 Nd1 O14 C51 -75.4(13) . .
C48 Nd1 O14 C51 169.1(11) 1_556 .
C1 Nd1 O14 C51 53.1(13) . .
O13 Nd1 O15 S3 26.1(6) . .
O14 Nd1 O15 S3 -143.3(4) . .
O2 Nd1 O15 S3 172.7(4) . .
O11 Nd1 O15 S3 6.7(3) 1_556 .
O7 Nd1 O15 S3 -110.9(4) . .
O8 Nd1 O15 S3 -62.7(4) . .
O12 Nd1 O15 S3 60.2(4) 1_556 .
O1 Nd1 O15 S3 129.2(4) . .
C25 Nd1 O15 S3 -87.1(4) . .
C48 Nd1 O15 S3 33.5(4) 1_556 .
C1 Nd1 O15 S3 150.7(4) . .
O17 Nd2 O16 S4 -153.5(5) . .
O18 Nd2 O16 S4 11.5(6) . .
O5 Nd2 O16 S4 -49.1(4) . .
O4 Nd2 O16 S4 127.0(4) 1_554 .
O10 Nd2 O16 S4 177.1(3) 1_344 .
O3 Nd2 O16 S4 75.2(4) 1_554 .
O9 Nd2 O16 S4 -109.7(4) 1_344 .
O6 Nd2 O16 S4 2.2(4) . .
C16 Nd2 O16 S4 101.4(4) 1_554 .
C40 Nd2 O16 S4 -142.3(4) 1_344 .
C24 Nd2 O16 S4 -23.8(4) . .
O16 Nd2 O17 S5 -88.6(5) . .
O18 Nd2 O17 S5 105.8(5) . .
O5 Nd2 O17 S5 -164.5(4) . .
O4 Nd2 O17 S5 -2.8(4) 1_554 .
O10 Nd2 O17 S5 72.2(5) 1_344 .
O3 Nd2 O17 S5 -27.6(5) 1_554 .
O9 Nd2 O17 S5 126.1(5) 1_344 .
O6 Nd2 O17 S5 -122.5(4) . .
C16 Nd2 O17 S5 -17.2(5) 1_554 .
C40 Nd2 O17 S5 98.9(5) 1_344 .
C24 Nd2 O17 S5 -147.2(4) . .
O16 Nd2 O18 S6 -140.7(3) . .
O17 Nd2 O18 S6 15.3(5) . .
O5 Nd2 O18 S6 -80.5(3) . .
O4 Nd2 O18 S6 112.7(3) 1_554 .
O10 Nd2 O18 S6 48.9(3) 1_344 .
O3 Nd2 O18 S6 157.4(3) 1_554 .
O9 Nd2 O18 S6 -4.8(3) 1_344 .
O6 Nd2 O18 S6 -131.4(3) . .
C16 Nd2 O18 S6 137.6(3) 1_554 .
C40 Nd2 O18 S6 22.1(3) 1_344 .
C24 Nd2 O18 S6 -105.6(3) . .
Nd1 O13 S1 C50 165.3(6) . .
Nd1 O13 S1 C49 -100.0(8) . .
Nd1 O15 S3 C54 -176.4(4) . .
Nd1 O15 S3 C53 82.1(5) . .
Nd2 O16 S4 C55 -78.8(5) . .
Nd2 O16 S4 C56 174.5(4) . .
Nd2 O17 S5 C57 -53.9(6) . .
Nd2 O17 S5 C58 52.4(6) . .
Nd2 O18 S6 C59 -174.6(4) . .
Nd2 O18 S6 C60 81.9(4) . .
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 0.500 1.000 1.000 694.6 40.1
2 0.184 0.903 0.904 7.0 0.2
3 0.816 0.097 0.096 7.6 0.5
