#------------------------------------------------------------------------------
#$Date: 2016-11-08 21:33:28 +0200 (Tue, 08 Nov 2016) $
#$Revision: 188098 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/64/7226420.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_7226420
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            'C119 H118 N12 O36 S11 Sm4'
_chemical_formula_weight         3246.31
_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                110.3627(7)
_cell_angle_beta                 111.0098(7)
_cell_angle_gamma                96.5967(8)
_cell_formula_units_Z            1
_cell_length_a                   16.0585(7)
_cell_length_b                   16.3646(7)
_cell_length_c                   17.1438(7)
_cell_measurement_reflns_used    8699
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.12
_cell_measurement_theta_min      2.21
_cell_volume                     3792.2(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0252
_diffrn_reflns_av_sigmaI/netI    0.0606
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            27237
_diffrn_reflns_theta_full        28.16
_diffrn_reflns_theta_max         28.16
_diffrn_reflns_theta_min         1.38
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.748
_exptl_absorpt_correction_T_max  0.7103
_exptl_absorpt_correction_T_min  0.6497
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1628
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_platon_squeeze_details
;
;
_refine_diff_density_max         3.045
_refine_diff_density_min         -1.739
_refine_diff_density_rms         0.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     867
_refine_ls_number_reflns         18347
_refine_ls_number_restraints     193
_refine_ls_restrained_S_all      1.132
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0502
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.5000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1567
_refine_ls_wR_factor_ref         0.1777
_reflns_number_gt                13112
_reflns_number_total             18347
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ce01585a2.cif
_cod_data_source_block           sm
_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               7226420
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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4987(4) 0.0963(4) 0.2959(4) 0.0398(14) Uani 1 1 d . . .
C2 C 0.3954(4) 0.0518(4) 0.2426(4) 0.0377(14) Uani 1 1 d . . .
C3 C 0.3507(4) -0.0051(5) 0.2685(5) 0.0453(16) Uani 1 1 d . . .
H3 H 0.3844 -0.0153 0.3193 0.054 Uiso 1 1 calc R . .
C4 C 0.3441(5) 0.0670(6) 0.1684(5) 0.061(2) Uani 1 1 d . . .
H4 H 0.3728 0.1060 0.1514 0.074 Uiso 1 1 calc R . .
C5 C 0.2561(4) -0.0465(5) 0.2186(4) 0.0434(16) Uani 1 1 d . . .
H5 H 0.2265 -0.0840 0.2365 0.052 Uiso 1 1 calc R . .
C6 C 0.2503(5) 0.0248(6) 0.1185(5) 0.059(2) Uani 1 1 d . . .
H6 H 0.2165 0.0352 0.0677 0.071 Uiso 1 1 calc R . .
C7 C 0.2063(4) -0.0322(4) 0.1429(4) 0.0363(14) Uani 1 1 d . . .
C8 C 0.1055(4) -0.0798(4) 0.0902(4) 0.0338(13) Uani 1 1 d . . .
C9 C -0.0263(4) -0.1513(4) 0.0838(4) 0.0345(13) Uani 1 1 d . . .
C10 C -0.0785(4) -0.1788(4) 0.1304(4) 0.0336(13) Uani 1 1 d . . .
C11 C -0.0497(5) -0.1330(5) 0.2229(5) 0.052(2) Uani 1 1 d . . .
H11 H 0.0054 -0.0867 0.2573 0.062 Uiso 1 1 calc R . .
C12 C -0.1575(4) -0.2516(5) 0.0814(4) 0.0416(16) Uani 1 1 d . . .
H12 H -0.1777 -0.2843 0.0184 0.050 Uiso 1 1 calc R . .
C13 C -0.1019(5) -0.1543(5) 0.2673(4) 0.0497(19) Uani 1 1 d . . .
H13 H -0.0839 -0.1198 0.3296 0.060 Uiso 1 1 calc R . .
C14 C -0.2063(4) -0.2759(4) 0.1259(4) 0.0415(16) Uani 1 1 d . . .
H14 H -0.2577 -0.3263 0.0929 0.050 Uiso 1 1 calc R . .
C15 C -0.1798(4) -0.2269(4) 0.2175(4) 0.0347(13) Uani 1 1 d . . .
C16 C -0.2344(4) -0.2523(4) 0.2644(4) 0.0335(13) Uani 1 1 d . . .
C17 C -0.0249(4) -0.1409(4) -0.0443(4) 0.0345(13) Uani 1 1 d . . .
C18 C -0.0735(4) -0.1636(4) -0.1435(4) 0.0333(13) Uani 1 1 d . . .
C19 C -0.1572(4) -0.2304(5) -0.1969(4) 0.0437(16) Uani 1 1 d . . .
H19 H -0.1834 -0.2588 -0.1694 0.052 Uiso 1 1 calc R . .
C20 C -0.0359(4) -0.1207(5) -0.1863(4) 0.0401(15) Uani 1 1 d . . .
H20 H 0.0189 -0.0741 -0.1513 0.048 Uiso 1 1 calc R . .
C21 C -0.2024(5) -0.2553(5) -0.2906(4) 0.0437(17) Uani 1 1 d . . .
H21 H -0.2594 -0.2989 -0.3252 0.052 Uiso 1 1 calc R . .
C22 C -0.0800(5) -0.1476(4) -0.2797(4) 0.0449(17) Uani 1 1 d . . .
H22 H -0.0536 -0.1197 -0.3074 0.054 Uiso 1 1 calc R . .
C23 C -0.1626(4) -0.2150(4) -0.3336(4) 0.0332(13) Uani 1 1 d . . .
C24 C -0.2091(4) -0.2462(4) -0.4362(4) 0.0301(12) Uani 1 1 d . . .
C25 C 0.7895(4) 0.2615(5) 0.3067(4) 0.0371(14) Uani 1 1 d . B .
C26 C 0.8387(4) 0.2845(4) 0.2540(4) 0.0342(13) Uani 1 1 d . . .
C27 C 0.9318(5) 0.3180(6) 0.2926(5) 0.053(2) Uani 1 1 d . . .
H27 H 0.9664 0.3244 0.3521 0.063 Uiso 1 1 calc R . .
C28 C 0.7869(4) 0.2737(5) 0.1648(4) 0.0462(17) Uani 1 1 d . . .
H28 H 0.7226 0.2522 0.1383 0.055 Uiso 1 1 calc R . .
C29 C 0.9770(4) 0.3430(5) 0.2460(4) 0.0456(18) Uani 1 1 d . . .
H29 H 1.0409 0.3683 0.2751 0.055 Uiso 1 1 calc R . .
C30 C 0.8311(4) 0.2948(5) 0.1153(4) 0.0453(17) Uani 1 1 d . . .
H30 H 0.7965 0.2853 0.0547 0.054 Uiso 1 1 calc R . .
C31 C 0.9276(4) 0.3306(5) 0.1564(4) 0.0368(14) Uani 1 1 d . . .
C32 C 0.9732(4) 0.3571(4) 0.1042(3) 0.0298(12) Uani 1 1 d . . .
C33 C 1.1022(4) 0.4221(4) 0.1005(4) 0.0315(13) Uani 1 1 d . . .
C34 C 1.2030(4) 0.4660(4) 0.1446(4) 0.0347(13) Uani 1 1 d . . .
C35 C 1.2559(4) 0.4801(5) 0.2356(4) 0.0413(16) Uani 1 1 d . . .
H35 H 1.2275 0.4634 0.2685 0.050 Uiso 1 1 calc R . .
C36 C 1.2455(4) 0.4942(4) 0.0981(4) 0.0387(15) Uani 1 1 d . . .
H36 H 1.2106 0.4845 0.0375 0.046 Uiso 1 1 calc R . .
C37 C 1.3505(4) 0.5190(5) 0.2761(4) 0.0416(15) Uani 1 1 d . . .
H37 H 1.3862 0.5251 0.3352 0.050 Uiso 1 1 calc R . .
C38 C 1.3408(4) 0.5375(5) 0.1406(4) 0.0429(16) Uani 1 1 d . . .
H38 H 1.3687 0.5582 0.1094 0.051 Uiso 1 1 calc R . .
C39 C 1.3925(4) 0.5489(4) 0.2296(4) 0.0300(12) Uani 1 1 d . . .
C40 C 1.4956(4) 0.5937(4) 0.2776(4) 0.0277(11) Uani 1 1 d . . .
C41 C 0.9657(4) 0.3646(4) -0.0266(4) 0.0341(13) Uani 1 1 d . . .
C42 C 0.9123(4) 0.3449(4) -0.1243(4) 0.0323(13) Uani 1 1 d . . .
C43 C 0.8190(5) 0.3005(5) -0.1695(4) 0.0501(18) Uani 1 1 d . . .
H43 H 0.7891 0.2846 -0.1372 0.060 Uiso 1 1 calc R . .
C44 C 0.9547(5) 0.3719(6) -0.1726(4) 0.053(2) Uani 1 1 d . . .
H44 H 1.0165 0.4057 -0.1420 0.063 Uiso 1 1 calc R . .
C45 C 0.7688(4) 0.2790(5) -0.2623(4) 0.0437(16) Uani 1 1 d . . .
H45 H 0.7059 0.2491 -0.2919 0.052 Uiso 1 1 calc R . .
C46 C 0.9068(5) 0.3493(5) -0.2644(4) 0.0477(18) Uani 1 1 d . . .
H46 H 0.9373 0.3656 -0.2959 0.057 Uiso 1 1 calc R . .
C47 C 0.8141(4) 0.3028(4) -0.3112(4) 0.0336(13) Uani 1 1 d . . .
C48 C 0.7635(4) 0.2759(4) -0.4117(4) 0.0319(12) Uani 1 1 d . . .
C49 C 0.7540(13) 0.0315(12) 0.5634(12) 0.125(7) Uani 0.755(18) 1 d PU A 1
H49A H 0.7040 0.0585 0.5637 0.188 Uiso 0.755(18) 1 calc PR A 1
H49B H 0.8103 0.0705 0.6161 0.188 Uiso 0.755(18) 1 calc PR A 1
H49C H 0.7401 -0.0262 0.5655 0.188 Uiso 0.755(18) 1 calc PR A 1
C49' C 0.6710(7) -0.0368(7) 0.3973(8) 0.13(2) Uani 0.245(18) 1 d PU A 2
H49D H 0.6329 -0.0037 0.4202 0.188 Uiso 0.245(18) 1 d PR A 2
H49E H 0.6618 -0.0945 0.4002 0.188 Uiso 0.245(18) 1 d PR A 2
H49F H 0.6542 -0.0460 0.3346 0.188 Uiso 0.245(18) 1 d PR A 2
C50 C 0.8738(7) -0.0018(7) 0.5004(8) 0.098(3) Uani 1 1 d RU A .
H50A H 0.9045 -0.0044 0.4611 0.147 Uiso 1 1 calc R . .
H50B H 0.8663 -0.0578 0.5070 0.147 Uiso 1 1 calc R . .
H50C H 0.9104 0.0473 0.5598 0.147 Uiso 1 1 calc R . .
C53 C 0.7738(6) 0.4801(6) 0.4813(7) 0.078(3) Uani 1 1 d U B .
H53A H 0.8227 0.4508 0.4851 0.116 Uiso 1 1 calc R . .
H53B H 0.7992 0.5423 0.5255 0.116 Uiso 1 1 calc R . .
H53C H 0.7448 0.4777 0.4205 0.116 Uiso 1 1 calc R . .
C54 C 0.6079(5) 0.4869(5) 0.4805(6) 0.059(2) Uani 1 1 d U B .
H54A H 0.5955 0.4878 0.4218 0.088 Uiso 1 1 calc R . .
H54B H 0.6324 0.5478 0.5275 0.088 Uiso 1 1 calc R . .
H54C H 0.5514 0.4587 0.4795 0.088 Uiso 1 1 calc R . .
C55 C -0.0092(6) -0.2354(7) -0.5394(8) 0.087(3) Uani 1 1 d U . .
H55A H -0.0029 -0.2547 -0.5962 0.131 Uiso 1 1 calc R . .
H55B H 0.0512 -0.2099 -0.4886 0.131 Uiso 1 1 calc R . .
H55C H -0.0429 -0.1904 -0.5361 0.131 Uiso 1 1 calc R . .
C56 C -0.0128(5) -0.4093(5) -0.5750(6) 0.063(2) Uani 1 1 d U . .
H56A H -0.0391 -0.4655 -0.5758 0.094 Uiso 1 1 calc R . .
H56B H 0.0523 -0.3884 -0.5348 0.094 Uiso 1 1 calc R . .
H56C H -0.0215 -0.4183 -0.6361 0.094 Uiso 1 1 calc R . .
C57 C -0.4363(8) -0.5380(7) -0.9038(7) 0.092(3) Uani 1 1 d U . .
H57A H -0.4940 -0.5483 -0.8989 0.139 Uiso 1 1 calc R . .
H57B H -0.4436 -0.5801 -0.9627 0.139 Uiso 1 1 calc R . .
H57C H -0.4185 -0.4772 -0.8975 0.139 Uiso 1 1 calc R . .
C58 C -0.2488(7) -0.5169(7) -0.8330(8) 0.088(3) Uani 1 1 d U . .
H58A H -0.2391 -0.4541 -0.8217 0.132 Uiso 1 1 calc R . .
H58B H -0.2594 -0.5524 -0.8953 0.132 Uiso 1 1 calc R . .
H58C H -0.1948 -0.5249 -0.7915 0.132 Uiso 1 1 calc R . .
C59 C -0.4944(6) -0.1111(5) -0.5433(7) 0.071(2) Uani 1 1 d U . .
H59A H -0.4420 -0.0705 -0.4873 0.106 Uiso 1 1 calc R . .
H59B H -0.5494 -0.1137 -0.5330 0.106 Uiso 1 1 calc R . .
H59C H -0.5012 -0.0898 -0.5902 0.106 Uiso 1 1 calc R . .
C60 C -0.4594(6) -0.2391(6) -0.4779(5) 0.063(2) Uani 1 1 d U . .
H60A H -0.4402 -0.2935 -0.4836 0.094 Uiso 1 1 calc R . .
H60B H -0.5162 -0.2449 -0.4709 0.094 Uiso 1 1 calc R . .
H60C H -0.4122 -0.1886 -0.4251 0.094 Uiso 1 1 calc R . .
Sm1 Sm 0.691927(18) 0.19317(2) 0.391971(19) 0.02857(9) Uani 1 1 d . . .
Sm2 Sm -0.309468(18) -0.321906(19) -0.635990(18) 0.02579(9) Uani 1 1 d . . .
N1 N 0.0616(3) -0.1074(4) 0.1328(3) 0.0364(12) Uani 1 1 d . . .
N2 N -0.0733(3) -0.1725(4) -0.0071(3) 0.0365(12) Uani 1 1 d . . .
N3 N 0.0652(3) -0.0926(4) 0.0018(3) 0.0366(12) Uani 1 1 d . . .
N4 N 1.0639(3) 0.3978(3) 0.1496(3) 0.0336(11) Uani 1 1 d . . .
N5 N 0.9212(3) 0.3380(4) 0.0167(3) 0.0358(12) Uani 1 1 d . . .
N6 N 1.0558(3) 0.4072(4) 0.0117(3) 0.0357(12) Uani 1 1 d . . .
O1 O 0.5469(3) 0.0754(3) 0.3582(3) 0.0492(12) Uani 1 1 d . B .
O2 O 0.5327(3) 0.1553(4) 0.2759(4) 0.0571(14) Uani 1 1 d . B .
O3 O -0.2187(3) -0.2001(3) 0.3443(3) 0.0475(12) Uani 1 1 d . . .
O4 O -0.2936(3) -0.3272(3) 0.2227(3) 0.0474(12) Uani 1 1 d . . .
O5 O -0.2715(3) -0.3208(3) -0.4826(3) 0.0405(10) Uani 1 1 d . . .
O6 O -0.1847(3) -0.2006(3) -0.4727(3) 0.0436(11) Uani 1 1 d . . .
O7 O 0.7022(3) 0.2443(4) 0.2735(3) 0.0492(13) Uani 1 1 d . B .
O8 O 0.8351(3) 0.2569(4) 0.3804(3) 0.0540(14) Uani 1 1 d . B .
O9 O 1.5424(3) 0.5958(3) 0.3546(3) 0.0357(10) Uani 1 1 d . . .
O10 O 1.5305(3) 0.6311(3) 0.2384(3) 0.0400(10) Uani 1 1 d . . .
O11 O 0.8067(3) 0.3012(3) -0.4517(3) 0.0395(10) Uani 1 1 d . . .
O12 O 0.6813(3) 0.2271(3) -0.4556(3) 0.0418(11) Uani 1 1 d . . .
O13 O 0.7840(4) 0.1097(4) 0.4601(4) 0.0615(14) Uani 1 1 d . A .
O15 O 0.6460(4) 0.3322(3) 0.4261(3) 0.0503(12) Uani 1 1 d . B .
O16 O -0.1644(3) -0.3605(3) -0.6087(3) 0.0508(12) Uani 1 1 d . . .
O17 O -0.3388(3) -0.4826(3) -0.7242(4) 0.0522(13) Uani 1 1 d . . .
O18 O -0.3817(3) -0.2061(3) -0.5806(4) 0.0473(12) Uani 1 1 d . . .
S1 S 0.7688(2) 0.01473(17) 0.4537(2) 0.1096(12) Uani 1 1 d U . .
O14 O 0.6880(18) 0.0573(15) 0.2719(11) 0.052(3) Uani 0.50 1 d PU B 1
S2 S 0.6593(4) -0.0027(4) 0.1759(3) 0.0834(15) Uani 0.50 1 d PU B 1
C51 C 0.7554(17) -0.0156(18) 0.1507(17) 0.116(9) Uani 0.50 1 d PDU B 1
H51A H 0.8134 0.0262 0.1984 0.174 Uiso 0.50 1 d PR B 1
H51B H 0.7514 -0.0205 0.0919 0.174 Uiso 0.50 1 d PR B 1
H51C H 0.7516 -0.0740 0.1521 0.174 Uiso 0.50 1 d PR B 1
C52 C 0.6130(15) 0.0372(13) 0.1013(14) 0.086(5) Uani 0.50 1 d PDU B 1
H52A H 0.5477 0.0078 0.0679 0.129 Uiso 0.50 1 calc PR B 1
H52B H 0.6413 0.0261 0.0592 0.129 Uiso 0.50 1 calc PR B 1
H52C H 0.6228 0.1012 0.1326 0.129 Uiso 0.50 1 calc PR B 1
O14' O 0.683(2) 0.0672(17) 0.2548(14) 0.075(4) Uani 0.50 1 d PU B 2
H14A H 0.7209 0.0354 0.2851 0.091 Uiso 0.50 1 d PR B 2
C51' C 0.7118(11) 0.0489(9) 0.1759(10) 0.050(3) Uani 0.50 1 d PU B 2
H51D H 0.7451 0.1050 0.1819 0.075 Uiso 0.50 1 calc PR B 2
H51E H 0.6574 0.0215 0.1184 0.075 Uiso 0.50 1 calc PR B 2
H51F H 0.7508 0.0087 0.1779 0.075 Uiso 0.50 1 calc PR B 2
S3 S 0.69043(14) 0.42416(12) 0.50449(12) 0.0505(4) Uani 1 1 d U . .
S4 S -0.06860(13) -0.32715(15) -0.53464(14) 0.0549(5) Uani 1 1 d U . .
S5 S -0.34893(16) -0.55374(14) -0.81513(17) 0.0687(6) Uani 1 1 d U . .
S6 S -0.47730(12) -0.22079(13) -0.57924(13) 0.0505(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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 '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 C1 O2 122.5(6) . .
O1 C1 C2 120.4(6) . .
O2 C1 C2 117.1(6) . .
O1 C1 Sm1 64.3(3) . .
O2 C1 Sm1 58.2(3) . .
C2 C1 Sm1 175.0(5) . .
C4 C2 C3 118.8(6) . .
C4 C2 C1 120.7(6) . .
C3 C2 C1 120.5(6) . .
C5 C3 C2 120.2(6) . .
C5 C3 H3 119.9 . .
C2 C3 H3 119.9 . .
C2 C4 C6 120.7(6) . .
C2 C4 H4 119.6 . .
C6 C4 H4 119.6 . .
C7 C5 C3 120.1(6) . .
C7 C5 H5 119.9 . .
C3 C5 H5 119.9 . .
C7 C6 C4 120.7(7) . .
C7 C6 H6 119.7 . .
C4 C6 H6 119.7 . .
C6 C7 C5 119.5(6) . .
C6 C7 C8 122.2(6) . .
C5 C7 C8 118.3(5) . .
N1 C8 N3 124.3(5) . .
N1 C8 C7 118.3(5) . .
N3 C8 C7 117.4(5) . .
N1 C9 N2 124.2(5) . .
N1 C9 C10 118.2(5) . .
N2 C9 C10 117.6(5) . .
C11 C10 C12 118.5(5) . .
C11 C10 C9 120.4(5) . .
C12 C10 C9 121.0(5) . .
C10 C11 C13 121.1(6) . .
C10 C11 H11 119.4 . .
C13 C11 H11 119.4 . .
C10 C12 C14 120.3(5) . .
C10 C12 H12 119.8 . .
C14 C12 H12 119.8 . .
C15 C13 C11 119.2(6) . .
C15 C13 H13 120.4 . .
C11 C13 H13 120.4 . .
C15 C14 C12 120.7(5) . .
C15 C14 H14 119.6 . .
C12 C14 H14 119.6 . .
C14 C15 C13 119.8(5) . .
C14 C15 C16 120.3(5) . .
C13 C15 C16 119.9(5) . .
O4 C16 O3 121.4(5) . .
O4 C16 C15 118.4(5) . .
O3 C16 C15 120.2(5) . .
O4 C16 Sm2 60.7(3) . 1_556
O3 C16 Sm2 61.8(3) . 1_556
C15 C16 Sm2 167.5(4) . 1_556
N2 C17 N3 124.5(5) . .
N2 C17 C18 116.7(5) . .
N3 C17 C18 118.7(5) . .
C19 C18 C20 118.5(5) . .
C19 C18 C17 119.8(5) . .
C20 C18 C17 121.6(5) . .
C21 C19 C18 121.0(6) . .
C21 C19 H19 119.5 . .
C18 C19 H19 119.5 . .
C22 C20 C18 120.1(6) . .
C22 C20 H20 120.0 . .
C18 C20 H20 120.0 . .
C19 C21 C23 120.3(5) . .
C19 C21 H21 119.9 . .
C23 C21 H21 119.9 . .
C20 C22 C23 121.6(6) . .
C20 C22 H22 119.2 . .
C23 C22 H22 119.2 . .
C22 C23 C21 118.5(5) . .
C22 C23 C24 121.4(5) . .
C21 C23 C24 120.1(5) . .
O6 C24 O5 122.3(5) . .
O6 C24 C23 120.4(5) . .
O5 C24 C23 117.3(5) . .
O6 C24 Sm2 65.1(3) . .
O5 C24 Sm2 57.2(3) . .
C23 C24 Sm2 174.5(4) . .
O8 C25 O7 121.3(5) . .
O8 C25 C26 119.6(5) . .
O7 C25 C26 119.0(5) . .
O8 C25 Sm1 61.2(3) . .
O7 C25 Sm1 60.4(3) . .
C26 C25 Sm1 172.4(5) . .
C27 C26 C28 119.5(5) . .
C27 C26 C25 121.3(6) . .
C28 C26 C25 119.2(5) . .
C26 C27 C29 121.6(6) . .
C26 C27 H27 119.2 . .
C29 C27 H27 119.2 . .
C30 C28 C26 119.9(6) . .
C30 C28 H28 120.0 . .
C26 C28 H28 120.0 . .
C31 C29 C27 120.2(6) . .
C31 C29 H29 119.9 . .
C27 C29 H29 119.9 . .
C28 C30 C31 120.1(6) . .
C28 C30 H30 119.9 . .
C31 C30 H30 119.9 . .
C29 C31 C30 118.6(5) . .
C29 C31 C32 122.0(5) . .
C30 C31 C32 119.4(5) . .
N5 C32 N4 125.5(5) . .
N5 C32 C31 117.9(5) . .
N4 C32 C31 116.6(5) . .
N4 C33 N6 124.7(5) . .
N4 C33 C34 118.5(5) . .
N6 C33 C34 116.8(5) . .
C36 C34 C35 119.4(5) . .
C36 C34 C33 121.0(5) . .
C35 C34 C33 119.6(5) . .
C37 C35 C34 119.6(5) . .
C37 C35 H35 120.2 . .
C34 C35 H35 120.2 . .
C34 C36 C38 121.0(5) . .
C34 C36 H36 119.5 . .
C38 C36 H36 119.5 . .
C35 C37 C39 120.6(6) . .
C35 C37 H37 119.7 . .
C39 C37 H37 119.7 . .
C39 C38 C36 118.9(5) . .
C39 C38 H38 120.5 . .
C36 C38 H38 120.5 . .
C38 C39 C37 120.3(5) . .
C38 C39 C40 120.8(5) . .
C37 C39 C40 118.9(5) . .
O9 C40 O10 122.7(5) . .
O9 C40 C39 119.7(5) . .
O10 C40 C39 117.5(5) . .
O9 C40 Sm2 61.7(3) . 1_766
O10 C40 Sm2 61.1(3) . 1_766
C39 C40 Sm2 178.5(4) . 1_766
N6 C41 N5 124.8(5) . .
N6 C41 C42 117.1(5) . .
N5 C41 C42 118.1(5) . .
C43 C42 C44 118.5(5) . .
C43 C42 C41 120.8(5) . .
C44 C42 C41 120.7(5) . .
C42 C43 C45 121.1(6) . .
C42 C43 H43 119.4 . .
C45 C43 H43 119.4 . .
C46 C44 C42 120.9(6) . .
C46 C44 H44 119.6 . .
C42 C44 H44 119.6 . .
C43 C45 C47 119.5(5) . .
C43 C45 H45 120.3 . .
C47 C45 H45 120.3 . .
C44 C46 C47 121.3(6) . .
C44 C46 H46 119.4 . .
C47 C46 H46 119.4 . .
C46 C47 C45 118.6(5) . .
C46 C47 C48 120.8(5) . .
C45 C47 C48 120.6(5) . .
O12 C48 O11 121.3(5) . .
O12 C48 C47 120.7(5) . .
O11 C48 C47 118.0(5) . .
O12 C48 Sm1 63.0(3) . 1_554
O11 C48 Sm1 59.6(3) . 1_554
C47 C48 Sm1 166.1(4) . 1_554
S1 C49 H49A 109.5 . .
S1 C49 H49B 109.5 . .
S1 C49 H49C 109.5 . .
S1 C49' H49D 109.4 . .
S1 C49' H49E 109.4 . .
H49D C49' H49E 109.5 . .
S1 C49' H49F 109.5 . .
H49D C49' H49F 109.5 . .
H49E C49' H49F 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 Sm1 O15 143.66(17) . .
O13 Sm1 O14 70.4(4) . .
O15 Sm1 O14 145.7(4) . .
O13 Sm1 O2 134.53(18) . .
O15 Sm1 O2 73.91(18) . .
O14 Sm1 O2 79.7(6) . .
O13 Sm1 O11 72.41(17) . 1_556
O15 Sm1 O11 73.08(16) . 1_556
O14 Sm1 O11 136.1(6) . 1_556
O2 Sm1 O11 144.20(18) . 1_556
O13 Sm1 O14' 78.2(6) . .
O15 Sm1 O14' 137.6(6) . .
O14 Sm1 O14' 8.6(8) . .
O2 Sm1 O14' 75.6(7) . .
O11 Sm1 O14' 139.9(7) 1_556 .
O13 Sm1 O7 127.94(18) . .
O15 Sm1 O7 75.75(17) . .
O14 Sm1 O7 76.0(4) . .
O2 Sm1 O7 73.31(15) . .
O11 Sm1 O7 111.05(15) 1_556 .
O14' Sm1 O7 67.7(5) . .
O13 Sm1 O8 84.77(18) . .
O15 Sm1 O8 95.12(18) . .
O14 Sm1 O8 82.2(6) . .
O2 Sm1 O8 124.79(16) . .
O11 Sm1 O8 71.89(15) 1_556 .
O14' Sm1 O8 78.9(7) . .
O7 Sm1 O8 51.74(14) . .
O13 Sm1 O12 74.60(18) . 1_556
O15 Sm1 O12 75.37(16) . 1_556
O14 Sm1 O12 134.0(4) . 1_556
O2 Sm1 O12 106.14(16) . 1_556
O11 Sm1 O12 51.80(13) 1_556 1_556
O14' Sm1 O12 142.1(5) . 1_556
O7 Sm1 O12 149.96(17) . 1_556
O8 Sm1 O12 123.42(14) . 1_556
O13 Sm1 O1 87.57(17) . .
O15 Sm1 O1 102.68(17) . .
O14 Sm1 O1 76.6(6) . .
O2 Sm1 O1 51.88(16) . .
O11 Sm1 O1 124.20(14) 1_556 .
O14' Sm1 O1 80.2(7) . .
O7 Sm1 O1 121.85(15) . .
O8 Sm1 O1 158.82(18) . .
O12 Sm1 O1 72.94(14) 1_556 .
O13 Sm1 C48 68.50(18) . 1_556
O15 Sm1 C48 75.53(17) . 1_556
O14 Sm1 C48 138.7(4) . 1_556
O2 Sm1 C48 129.15(18) . 1_556
O11 Sm1 C48 26.15(14) 1_556 1_556
O14' Sm1 C48 146.6(6) . 1_556
O7 Sm1 C48 134.82(17) . 1_556
O8 Sm1 C48 97.43(16) . 1_556
O12 Sm1 C48 26.00(14) 1_556 1_556
O1 Sm1 C48 98.07(16) . 1_556
O13 Sm1 C25 105.98(19) . .
O15 Sm1 C25 86.43(19) . .
O14 Sm1 C25 76.5(5) . .
O2 Sm1 C25 99.09(17) . .
O11 Sm1 C25 92.35(16) 1_556 .
O14' Sm1 C25 70.1(6) . .
O7 Sm1 C25 26.08(16) . .
O8 Sm1 C25 25.73(16) . .
O12 Sm1 C25 143.00(16) 1_556 .
O1 Sm1 C25 143.45(17) . .
C48 Sm1 C25 118.46(17) 1_556 .
O16 Sm2 O17 70.34(17) . .
O16 Sm2 O18 144.26(16) . .
O17 Sm2 O18 143.59(16) . .
O16 Sm2 O5 80.76(16) . .
O17 Sm2 O5 99.00(17) . .
O18 Sm2 O5 81.96(17) . .
O16 Sm2 O4 80.24(17) . 1_554
O17 Sm2 O4 77.47(17) . 1_554
O18 Sm2 O4 112.27(17) . 1_554
O5 Sm2 O4 160.75(16) . 1_554
O16 Sm2 O10 139.86(16) . 1_344
O17 Sm2 O10 75.28(17) . 1_344
O18 Sm2 O10 74.82(16) . 1_344
O5 Sm2 O10 125.33(13) . 1_344
O4 Sm2 O10 72.53(14) 1_554 1_344
O16 Sm2 O9 129.55(16) . 1_344
O17 Sm2 O9 71.43(16) . 1_344
O18 Sm2 O9 73.98(15) . 1_344
O5 Sm2 O9 74.03(13) . 1_344
O4 Sm2 O9 121.37(14) 1_554 1_344
O10 Sm2 O9 52.29(13) 1_344 1_344
O16 Sm2 O3 78.71(18) . 1_554
O17 Sm2 O3 123.78(16) . 1_554
O18 Sm2 O3 83.95(16) . 1_554
O5 Sm2 O3 121.20(14) . 1_554
O4 Sm2 O3 51.33(14) 1_554 1_554
O10 Sm2 O3 104.84(15) 1_344 1_554
O9 Sm2 O3 151.41(16) 1_344 1_554
O16 Sm2 O6 72.13(16) . .
O17 Sm2 O6 134.94(17) . .
O18 Sm2 O6 72.69(16) . .
O5 Sm2 O6 50.66(13) . .
O4 Sm2 O6 119.37(13) 1_554 .
O10 Sm2 O6 147.49(16) 1_344 .
O9 Sm2 O6 117.89(13) 1_344 .
O3 Sm2 O6 70.62(14) 1_554 .
O16 Sm2 C40 140.47(16) . 1_344
O17 Sm2 C40 70.60(17) . 1_344
O18 Sm2 C40 73.35(16) . 1_344
O5 Sm2 C40 99.60(15) . 1_344
O4 Sm2 C40 97.02(15) 1_554 1_344
O10 Sm2 C40 26.42(14) 1_344 1_344
O9 Sm2 C40 25.89(14) 1_344 1_344
O3 Sm2 C40 129.74(16) 1_554 1_344
O6 Sm2 C40 137.35(15) . 1_344
O16 Sm2 C16 75.40(17) . 1_554
O17 Sm2 C16 99.56(18) . 1_554
O18 Sm2 C16 101.16(17) . 1_554
O5 Sm2 C16 142.60(15) . 1_554
O4 Sm2 C16 25.76(15) 1_554 1_554
O10 Sm2 C16 90.80(14) 1_344 1_554
O9 Sm2 C16 143.01(15) 1_344 1_554
O3 Sm2 C16 25.88(16) 1_554 1_554
O6 Sm2 C16 94.21(15) . 1_554
C40 Sm2 C16 117.14(16) 1_344 1_554
O16 Sm2 C24 75.32(17) . .
O17 Sm2 C24 118.87(17) . .
O18 Sm2 C24 75.63(17) . .
O5 Sm2 C24 25.51(14) . .
O4 Sm2 C24 142.53(15) 1_554 .
O10 Sm2 C24 141.64(15) 1_344 .
O9 Sm2 C24 96.10(14) 1_344 .
O3 Sm2 C24 95.76(15) 1_554 .
O6 Sm2 C24 25.16(14) . .
C40 Sm2 C24 119.86(16) 1_344 .
C16 Sm2 C24 118.62(16) 1_554 .
C9 N1 C8 116.8(5) . .
C17 N2 C9 115.2(5) . .
C8 N3 C17 114.8(5) . .
C32 N4 C33 114.7(4) . .
C32 N5 C41 115.2(5) . .
C41 N6 C33 115.0(5) . .
C1 O1 Sm1 89.7(4) . .
C1 O2 Sm1 95.9(4) . .
C16 O3 Sm2 92.3(3) . 1_556
C16 O4 Sm2 93.5(3) . 1_556
C24 O5 Sm2 97.3(3) . .
C24 O6 Sm2 89.8(3) . .
C25 O7 Sm1 93.5(4) . .
C25 O8 Sm1 93.1(4) . .
C40 O9 Sm2 92.4(3) . 1_766
C40 O10 Sm2 92.5(3) . 1_766
C48 O11 Sm1 94.3(3) . 1_554
C48 O12 Sm1 91.0(3) . 1_554
S1 O13 Sm1 136.1(3) . .
S3 O15 Sm1 132.9(3) . .
S4 O16 Sm2 138.4(3) . .
S5 O17 Sm2 144.2(3) . .
S6 O18 Sm2 127.0(3) . .
C49' S1 O13 111.1(5) . .
C49' S1 C50 140.2(7) . .
O13 S1 C50 107.8(4) . .
C49' S1 C49 90.6(8) . .
O13 S1 C49 101.5(6) . .
C50 S1 C49 89.9(7) . .
S2 O14 Sm1 152.4(13) . .
S2 O14 H14A 90.1 . .
Sm1 O14 H14A 116.5 . .
O14 S2 C52 116.3(11) . .
O14 S2 C51 111.6(14) . .
C52 S2 C51 95.4(11) . .
O14 S2 H14A 25.3 . .
C52 S2 H14A 138.1 . .
C51 S2 H14A 93.1 . .
S2 C51 H51A 114.3 . .
S2 C51 H51B 119.2 . .
H51A C51 H51B 109.5 . .
S2 C51 H51C 93.4 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
C51' O14' Sm1 141.2(15) . .
C51' O14' H14A 98.0 . .
Sm1 O14' H14A 99.2 . .
O14' C51' H51D 109.5 . .
O14' C51' H51E 109.5 . .
H51D C51' H51E 109.5 . .
O14' C51' H51F 109.5 . .
H51D C51' H51F 109.5 . .
H51E C51' H51F 109.5 . .
O15 S3 C53 106.0(4) . .
O15 S3 C54 104.5(3) . .
C53 S3 C54 97.4(4) . .
O16 S4 C55 108.7(4) . .
O16 S4 C56 104.2(4) . .
C55 S4 C56 99.9(5) . .
O17 S5 C57 106.4(4) . .
O17 S5 C58 107.3(4) . .
C57 S5 C58 99.2(6) . .
O18 S6 C59 104.7(3) . .
O18 S6 C60 105.3(4) . .
C59 S6 C60 99.6(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.256(8) .
C1 O2 1.263(8) .
C1 C2 1.513(8) .
C1 Sm1 2.871(6) .
C2 C4 1.368(9) .
C2 C3 1.393(8) .
C3 C5 1.388(8) .
C3 H3 0.9300 .
C4 C6 1.380(9) .
C4 H4 0.9300 .
C5 C7 1.374(8) .
C5 H5 0.9300 .
C6 C7 1.371(9) .
C6 H6 0.9300 .
C7 C8 1.487(8) .
C8 N1 1.327(7) .
C8 N3 1.343(7) .
C9 N1 1.309(7) .
C9 N2 1.355(7) .
C9 C10 1.479(7) .
C10 C11 1.364(8) .
C10 C12 1.387(8) .
C11 C13 1.406(8) .
C11 H11 0.9300 .
C12 C14 1.388(8) .
C12 H12 0.9300 .
C13 C15 1.375(8) .
C13 H13 0.9300 .
C14 C15 1.362(8) .
C14 H14 0.9300 .
C15 C16 1.498(7) .
C16 O4 1.246(7) .
C16 O3 1.250(7) .
C16 Sm2 2.861(5) 1_556
C17 N2 1.330(7) .
C17 N3 1.351(7) .
C17 C18 1.477(7) .
C18 C19 1.386(8) .
C18 C20 1.406(7) .
C19 C21 1.383(8) .
C19 H19 0.9300 .
C20 C22 1.373(8) .
C20 H20 0.9300 .
C21 C23 1.400(8) .
C21 H21 0.9300 .
C22 C23 1.381(8) .
C22 H22 0.9300 .
C23 C24 1.503(7) .
C24 O6 1.239(7) .
C24 O5 1.265(7) .
C24 Sm2 2.915(5) .
C25 O8 1.247(7) .
C25 O7 1.263(7) .
C25 C26 1.504(7) .
C25 Sm1 2.868(5) .
C26 C27 1.351(8) .
C26 C28 1.387(8) .
C27 C29 1.381(8) .
C27 H27 0.9300 .
C28 C30 1.387(8) .
C28 H28 0.9300 .
C29 C31 1.379(8) .
C29 H29 0.9300 .
C30 C31 1.402(8) .
C30 H30 0.9300 .
C31 C32 1.481(7) .
C32 N5 1.327(7) .
C32 N4 1.333(7) .
C33 N4 1.340(7) .
C33 N6 1.348(7) .
C33 C34 1.478(7) .
C34 C36 1.376(8) .
C34 C35 1.401(8) .
C35 C37 1.381(8) .
C35 H35 0.9300 .
C36 C38 1.402(8) .
C36 H36 0.9300 .
C37 C39 1.384(8) .
C37 H37 0.9300 .
C38 C39 1.382(8) .
C38 H38 0.9300 .
C39 C40 1.510(7) .
C40 O9 1.248(7) .
C40 O10 1.272(6) .
C40 Sm2 2.856(5) 1_766
C41 N6 1.333(7) .
C41 N5 1.338(7) .
C41 C42 1.475(8) .
C42 C43 1.378(8) .
C42 C44 1.389(8) .
C43 C45 1.390(8) .
C43 H43 0.9300 .
C44 C46 1.367(8) .
C44 H44 0.9300 .
C45 C47 1.407(8) .
C45 H45 0.9300 .
C46 C47 1.377(8) .
C46 H46 0.9300 .
C47 C48 1.486(8) .
C48 O12 1.254(7) .
C48 O11 1.264(7) .
C48 Sm1 2.860(6) 1_554
C49 S1 1.910(17) .
C49 H49A 0.9600 .
C49 H49B 0.9600 .
C49 H49C 0.9600 .
C49' S1 1.468(11) .
C49' H49D 0.9599 .
C49' H49E 0.9600 .
C49' H49F 0.9600 .
C50 S1 1.687(11) .
C50 H50A 0.9600 .
C50 H50B 0.9600 .
C50 H50C 0.9600 .
C53 S3 1.774(9) .
C53 H53A 0.9600 .
C53 H53B 0.9600 .
C53 H53C 0.9600 .
C54 S3 1.787(8) .
C54 H54A 0.9600 .
C54 H54B 0.9600 .
C54 H54C 0.9600 .
C55 S4 1.728(9) .
C55 H55A 0.9600 .
C55 H55B 0.9600 .
C55 H55C 0.9600 .
C56 S4 1.778(8) .
C56 H56A 0.9600 .
C56 H56B 0.9600 .
C56 H56C 0.9600 .
C57 S5 1.781(11) .
C57 H57A 0.9600 .
C57 H57B 0.9600 .
C57 H57C 0.9600 .
C58 S5 1.818(10) .
C58 H58A 0.9600 .
C58 H58B 0.9600 .
C58 H58C 0.9600 .
C59 S6 1.773(8) .
C59 H59A 0.9600 .
C59 H59B 0.9600 .
C59 H59C 0.9600 .
C60 S6 1.792(8) .
C60 H60A 0.9600 .
C60 H60B 0.9600 .
C60 H60C 0.9600 .
Sm1 O13 2.398(5) .
Sm1 O15 2.414(5) .
Sm1 O14 2.42(2) .
Sm1 O2 2.452(5) .
Sm1 O11 2.473(4) 1_556
Sm1 O14' 2.48(3) .
Sm1 O7 2.498(4) .
Sm1 O8 2.517(4) .
Sm1 O12 2.549(4) 1_556
Sm1 O1 2.588(4) .
Sm1 C48 2.860(6) 1_556
Sm2 O16 2.410(5) .
Sm2 O17 2.421(5) .
Sm2 O18 2.425(4) .
Sm2 O5 2.471(4) .
Sm2 O4 2.499(4) 1_554
Sm2 O10 2.502(4) 1_344
Sm2 O9 2.517(4) 1_344
Sm2 O3 2.523(4) 1_554
Sm2 O6 2.643(4) .
Sm2 C40 2.856(5) 1_344
Sm2 C16 2.861(5) 1_554
O3 Sm2 2.523(4) 1_556
O4 Sm2 2.500(4) 1_556
O9 Sm2 2.517(4) 1_766
O10 Sm2 2.502(4) 1_766
O11 Sm1 2.473(4) 1_554
O12 Sm1 2.549(4) 1_554
O13 S1 1.504(6) .
O15 S3 1.496(5) .
O16 S4 1.483(5) .
O17 S5 1.524(5) .
O18 S6 1.537(5) .
O14 S2 1.454(19) .
O14 H14A 0.6885 .
S2 C52 1.620(19) .
S2 C51 1.76(2) .
S2 H14A 1.6099 .
C51 H51A 0.9600 .
C51 H51B 0.9600 .
C51 H51C 0.9600 .
C52 H52A 0.9600 .
C52 H52B 0.9600 .
C52 H52C 0.9600 .
O14' C51' 1.52(3) .
O14' H14A 0.9700 .
C51' H51D 0.9600 .
C51' H51E 0.9600 .
C51' H51F 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
O1 C1 C2 C4 -173.1(7) . .
O2 C1 C2 C4 8.1(10) . .
Sm1 C1 C2 C4 27(6) . .
O1 C1 C2 C3 7.2(10) . .
O2 C1 C2 C3 -171.6(7) . .
Sm1 C1 C2 C3 -153(5) . .
C4 C2 C3 C5 1.0(11) . .
C1 C2 C3 C5 -179.3(7) . .
C3 C2 C4 C6 -1.7(13) . .
C1 C2 C4 C6 178.6(8) . .
C2 C3 C5 C7 0.6(11) . .
C2 C4 C6 C7 0.8(14) . .
C4 C6 C7 C5 0.8(13) . .
C4 C6 C7 C8 -179.2(8) . .
C3 C5 C7 C6 -1.5(11) . .
C3 C5 C7 C8 178.5(6) . .
C6 C7 C8 N1 -157.1(7) . .
C5 C7 C8 N1 22.9(10) . .
C6 C7 C8 N3 23.4(10) . .
C5 C7 C8 N3 -156.6(7) . .
N1 C9 C10 C11 24.4(10) . .
N2 C9 C10 C11 -154.7(7) . .
N1 C9 C10 C12 -155.4(7) . .
N2 C9 C10 C12 25.4(10) . .
C12 C10 C11 C13 -4.4(12) . .
C9 C10 C11 C13 175.7(7) . .
C11 C10 C12 C14 0.9(11) . .
C9 C10 C12 C14 -179.3(7) . .
C10 C11 C13 C15 4.6(12) . .
C10 C12 C14 C15 2.5(11) . .
C12 C14 C15 C13 -2.4(11) . .
C12 C14 C15 C16 178.5(6) . .
C11 C13 C15 C14 -1.1(11) . .
C11 C13 C15 C16 178.0(7) . .
C14 C15 C16 O4 12.4(9) . .
C13 C15 C16 O4 -166.7(7) . .
C14 C15 C16 O3 -169.3(7) . .
C13 C15 C16 O3 11.6(10) . .
C14 C15 C16 Sm2 95.1(19) . 1_556
C13 C15 C16 Sm2 -84(2) . 1_556
N2 C17 C18 C19 -13.7(10) . .
N3 C17 C18 C19 164.4(7) . .
N2 C17 C18 C20 168.0(6) . .
N3 C17 C18 C20 -14.0(10) . .
C20 C18 C19 C21 0.8(11) . .
C17 C18 C19 C21 -177.6(7) . .
C19 C18 C20 C22 -2.6(11) . .
C17 C18 C20 C22 175.8(7) . .
C18 C19 C21 C23 1.9(12) . .
C18 C20 C22 C23 1.6(12) . .
C20 C22 C23 C21 1.1(11) . .
C20 C22 C23 C24 -178.1(7) . .
C19 C21 C23 C22 -2.9(11) . .
C19 C21 C23 C24 176.4(7) . .
C22 C23 C24 O6 -14.4(10) . .
C21 C23 C24 O6 166.4(6) . .
C22 C23 C24 O5 164.0(6) . .
C21 C23 C24 O5 -15.3(9) . .
C22 C23 C24 Sm2 163(4) . .
C21 C23 C24 Sm2 -17(5) . .
O8 C25 C26 C27 -13.5(11) . .
O7 C25 C26 C27 168.8(7) . .
Sm1 C25 C26 C27 -108(3) . .
O8 C25 C26 C28 168.5(7) . .
O7 C25 C26 C28 -9.1(10) . .
Sm1 C25 C26 C28 74(3) . .
C28 C26 C27 C29 0.9(12) . .
C25 C26 C27 C29 -177.1(7) . .
C27 C26 C28 C30 1.8(11) . .
C25 C26 C28 C30 179.8(7) . .
C26 C27 C29 C31 -2.7(13) . .
C26 C28 C30 C31 -2.6(11) . .
C27 C29 C31 C30 1.9(11) . .
C27 C29 C31 C32 179.5(7) . .
C28 C30 C31 C29 0.7(11) . .
C28 C30 C31 C32 -176.9(7) . .
C29 C31 C32 N5 176.3(7) . .
C30 C31 C32 N5 -6.1(10) . .
C29 C31 C32 N4 -3.2(10) . .
C30 C31 C32 N4 174.4(6) . .
N4 C33 C34 C36 -178.5(6) . .
N6 C33 C34 C36 3.4(10) . .
N4 C33 C34 C35 0.6(10) . .
N6 C33 C34 C35 -177.5(6) . .
C36 C34 C35 C37 -2.5(11) . .
C33 C34 C35 C37 178.4(6) . .
C35 C34 C36 C38 -0.5(11) . .
C33 C34 C36 C38 178.6(6) . .
C34 C35 C37 C39 3.9(11) . .
C34 C36 C38 C39 2.1(11) . .
C36 C38 C39 C37 -0.7(11) . .
C36 C38 C39 C40 178.9(6) . .
C35 C37 C39 C38 -2.2(11) . .
C35 C37 C39 C40 178.1(6) . .
C38 C39 C40 O9 -173.4(6) . .
C37 C39 C40 O9 6.3(9) . .
C38 C39 C40 O10 9.3(9) . .
C37 C39 C40 O10 -171.0(6) . .
C38 C39 C40 Sm2 -10(17) . 1_766
C37 C39 C40 Sm2 170(16) . 1_766
N6 C41 C42 C43 179.5(7) . .
N5 C41 C42 C43 0.2(10) . .
N6 C41 C42 C44 -1.4(10) . .
N5 C41 C42 C44 179.3(7) . .
C44 C42 C43 C45 3.0(12) . .
C41 C42 C43 C45 -177.8(7) . .
C43 C42 C44 C46 -4.6(12) . .
C41 C42 C44 C46 176.2(7) . .
C42 C43 C45 C47 0.1(12) . .
C42 C44 C46 C47 3.0(13) . .
C44 C46 C47 C45 0.3(12) . .
C44 C46 C47 C48 -178.0(7) . .
C43 C45 C47 C46 -1.8(11) . .
C43 C45 C47 C48 176.4(7) . .
C46 C47 C48 O12 174.0(7) . .
C45 C47 C48 O12 -4.2(10) . .
C46 C47 C48 O11 -3.7(10) . .
C45 C47 C48 O11 178.1(6) . .
C46 C47 C48 Sm1 72.4(19) . 1_554
C45 C47 C48 Sm1 -105.8(17) . 1_554
O8 C25 Sm1 O13 -35.7(5) . .
O7 C25 Sm1 O13 150.4(4) . .
C26 C25 Sm1 O13 63(3) . .
O8 C25 Sm1 O15 109.6(4) . .
O7 C25 Sm1 O15 -64.3(4) . .
C26 C25 Sm1 O15 -152(3) . .
O8 C25 Sm1 O14 -100.3(7) . .
O7 C25 Sm1 O14 85.8(7) . .
C26 C25 Sm1 O14 -2(3) . .
O8 C25 Sm1 O2 -177.3(4) . .
O7 C25 Sm1 O2 8.7(4) . .
C26 C25 Sm1 O2 -79(3) . .
O8 C25 Sm1 O11 36.7(5) . 1_556
O7 C25 Sm1 O11 -137.2(4) . 1_556
C26 C25 Sm1 O11 135(3) . 1_556
O8 C25 Sm1 O14' -106.3(8) . .
O7 C25 Sm1 O14' 79.8(8) . .
C26 C25 Sm1 O14' -8(3) . .
O8 C25 Sm1 O7 173.9(7) . .
C26 C25 Sm1 O7 -88(3) . .
O7 C25 Sm1 O8 -173.9(7) . .
C26 C25 Sm1 O8 98(3) . .
O8 C25 Sm1 O12 49.8(6) . 1_556
O7 C25 Sm1 O12 -124.1(4) . 1_556
C26 C25 Sm1 O12 148(3) . 1_556
O8 C25 Sm1 O1 -143.8(4) . .
O7 C25 Sm1 O1 42.2(6) . .
C26 C25 Sm1 O1 -45(3) . .
O8 C25 Sm1 C48 38.2(5) . 1_556
O7 C25 Sm1 C48 -135.7(4) . 1_556
C26 C25 Sm1 C48 137(3) . 1_556
O6 C24 Sm2 O16 79.1(4) . .
O5 C24 Sm2 O16 -99.4(4) . .
C23 C24 Sm2 O16 -98(5) . .
O6 C24 Sm2 O17 136.3(4) . .
O5 C24 Sm2 O17 -42.2(4) . .
C23 C24 Sm2 O17 -41(5) . .
O6 C24 Sm2 O18 -79.8(4) . .
O5 C24 Sm2 O18 101.6(4) . .
C23 C24 Sm2 O18 103(5) . .
O6 C24 Sm2 O5 178.6(6) . .
C23 C24 Sm2 O5 1(4) . .
O6 C24 Sm2 O4 28.2(5) . 1_554
O5 C24 Sm2 O4 -150.4(4) . 1_554
C23 C24 Sm2 O4 -149(5) . 1_554
O6 C24 Sm2 O10 -120.4(4) . 1_344
O5 C24 Sm2 O10 61.0(5) . 1_344
C23 C24 Sm2 O10 62(5) . 1_344
O6 C24 Sm2 O9 -151.5(4) . 1_344
O5 C24 Sm2 O9 29.9(4) . 1_344
C23 C24 Sm2 O9 31(5) . 1_344
O6 C24 Sm2 O3 2.4(4) . 1_554
O5 C24 Sm2 O3 -176.1(4) . 1_554
C23 C24 Sm2 O3 -175(5) . 1_554
O5 C24 Sm2 O6 -178.6(6) . .
C23 C24 Sm2 O6 -177(5) . .
O6 C24 Sm2 C40 -140.6(4) . 1_344
O5 C24 Sm2 C40 40.8(4) . 1_344
C23 C24 Sm2 C40 42(5) . 1_344
O6 C24 Sm2 C16 15.2(4) . 1_554
O5 C24 Sm2 C16 -163.3(4) . 1_554
C23 C24 Sm2 C16 -162(5) . 1_554
N2 C9 N1 C8 2.3(10) . .
C10 C9 N1 C8 -176.8(6) . .
N3 C8 N1 C9 1.3(10) . .
C7 C8 N1 C9 -178.1(6) . .
N3 C17 N2 C9 1.3(10) . .
C18 C17 N2 C9 179.2(6) . .
N1 C9 N2 C17 -3.5(10) . .
C10 C9 N2 C17 175.6(6) . .
N1 C8 N3 C17 -3.3(10) . .
C7 C8 N3 C17 176.1(6) . .
N2 C17 N3 C8 1.9(10) . .
C18 C17 N3 C8 -176.1(6) . .
N5 C32 N4 C33 1.7(9) . .
C31 C32 N4 C33 -178.9(6) . .
N6 C33 N4 C32 -0.7(9) . .
C34 C33 N4 C32 -178.7(6) . .
N4 C32 N5 C41 -1.5(10) . .
C31 C32 N5 C41 179.1(6) . .
N6 C41 N5 C32 0.2(10) . .
C42 C41 N5 C32 179.5(6) . .
N5 C41 N6 C33 0.6(10) . .
C42 C41 N6 C33 -178.7(6) . .
N4 C33 N6 C41 -0.3(10) . .
C34 C33 N6 C41 177.7(6) . .
O2 C1 O1 Sm1 0.6(7) . .
C2 C1 O1 Sm1 -178.1(6) . .
O13 Sm1 O1 C1 -158.1(4) . .
O15 Sm1 O1 C1 57.1(4) . .
O14 Sm1 O1 C1 -87.7(6) . .
O2 Sm1 O1 C1 -0.4(4) . .
O11 Sm1 O1 C1 135.1(4) 1_556 .
O14' Sm1 O1 C1 -79.7(7) . .
O7 Sm1 O1 C1 -23.8(5) . .
O8 Sm1 O1 C1 -89.3(6) . .
O12 Sm1 O1 C1 127.3(4) 1_556 .
C48 Sm1 O1 C1 134.0(4) 1_556 .
C25 Sm1 O1 C1 -44.2(5) . .
O1 C1 O2 Sm1 -0.7(7) . .
C2 C1 O2 Sm1 178.1(5) . .
O13 Sm1 O2 C1 32.4(5) . .
O15 Sm1 O2 C1 -120.8(5) . .
O14 Sm1 O2 C1 81.3(6) . .
O11 Sm1 O2 C1 -97.3(5) 1_556 .
O14' Sm1 O2 C1 89.1(7) . .
O7 Sm1 O2 C1 159.7(5) . .
O8 Sm1 O2 C1 154.3(4) . .
O12 Sm1 O2 C1 -51.7(5) 1_556 .
O1 Sm1 O2 C1 0.4(4) . .
C48 Sm1 O2 C1 -65.5(5) 1_556 .
C25 Sm1 O2 C1 155.7(4) . .
O4 C16 O3 Sm2 12.4(7) . 1_556
C15 C16 O3 Sm2 -165.9(5) . 1_556
O3 C16 O4 Sm2 -12.5(7) . 1_556
C15 C16 O4 Sm2 165.8(5) . 1_556
O6 C24 O5 Sm2 -1.5(7) . .
C23 C24 O5 Sm2 -179.9(5) . .
O16 Sm2 O5 C24 75.2(4) . .
O17 Sm2 O5 C24 143.4(4) . .
O18 Sm2 O5 C24 -73.4(4) . .
O4 Sm2 O5 C24 65.7(6) 1_554 .
O10 Sm2 O5 C24 -138.3(4) 1_344 .
O9 Sm2 O5 C24 -148.9(4) 1_344 .
O3 Sm2 O5 C24 4.5(4) 1_554 .
O6 Sm2 O5 C24 0.8(3) . .
C40 Sm2 O5 C24 -144.9(4) 1_344 .
C16 Sm2 O5 C24 24.5(5) 1_554 .
O5 C24 O6 Sm2 1.4(6) . .
C23 C24 O6 Sm2 179.7(5) . .
O16 Sm2 O6 C24 -93.5(4) . .
O17 Sm2 O6 C24 -58.7(5) . .
O18 Sm2 O6 C24 93.0(4) . .
O5 Sm2 O6 C24 -0.8(4) . .
O4 Sm2 O6 C24 -160.8(4) 1_554 .
O10 Sm2 O6 C24 95.2(4) 1_344 .
O9 Sm2 O6 C24 32.4(4) 1_344 .
O3 Sm2 O6 C24 -177.4(4) 1_554 .
C40 Sm2 O6 C24 54.3(5) 1_344 .
C16 Sm2 O6 C24 -166.6(4) 1_554 .
O8 C25 O7 Sm1 -6.2(7) . .
C26 C25 O7 Sm1 171.3(5) . .
O13 Sm1 O7 C25 -37.0(5) . .
O15 Sm1 O7 C25 111.9(4) . .
O14 Sm1 O7 C25 -87.7(7) . .
O2 Sm1 O7 C25 -171.0(5) . .
O11 Sm1 O7 C25 46.7(5) 1_556 .
O14' Sm1 O7 C25 -90.0(9) . .
O8 Sm1 O7 C25 3.4(4) . .
O12 Sm1 O7 C25 95.5(5) 1_556 .
O1 Sm1 O7 C25 -151.9(4) . .
C48 Sm1 O7 C25 59.9(5) 1_556 .
O7 C25 O8 Sm1 6.2(7) . .
C26 C25 O8 Sm1 -171.4(5) . .
O13 Sm1 O8 C25 145.8(5) . .
O15 Sm1 O8 C25 -70.7(4) . .
O14 Sm1 O8 C25 74.9(6) . .
O2 Sm1 O8 C25 3.2(5) . .
O11 Sm1 O8 C25 -141.1(5) 1_556 .
O14' Sm1 O8 C25 66.8(7) . .
O7 Sm1 O8 C25 -3.4(4) . .
O12 Sm1 O8 C25 -146.6(4) 1_556 .
O1 Sm1 O8 C25 76.5(6) . .
C48 Sm1 O8 C25 -146.8(4) 1_556 .
O10 C40 O9 Sm2 -3.3(6) . 1_766
C39 C40 O9 Sm2 179.5(5) . 1_766
O9 C40 O10 Sm2 3.4(6) . 1_766
C39 C40 O10 Sm2 -179.5(4) . 1_766
O12 C48 O11 Sm1 -13.3(6) . 1_554
C47 C48 O11 Sm1 164.3(5) . 1_554
O11 C48 O12 Sm1 12.9(6) . 1_554
C47 C48 O12 Sm1 -164.7(5) . 1_554
O15 Sm1 O13 S1 129.7(5) . .
O14 Sm1 O13 S1 -55.1(8) . .
O2 Sm1 O13 S1 -3.2(7) . .
O11 Sm1 O13 S1 148.6(6) 1_556 .
O14' Sm1 O13 S1 -59.0(8) . .
O7 Sm1 O13 S1 -108.1(5) . .
O8 Sm1 O13 S1 -138.7(5) . .
O12 Sm1 O13 S1 94.5(5) 1_556 .
O1 Sm1 O13 S1 21.5(5) . .
C48 Sm1 O13 S1 121.1(6) 1_556 .
C25 Sm1 O13 S1 -124.0(5) . .
O13 Sm1 O15 S3 25.2(6) . .
O14 Sm1 O15 S3 -146.7(11) . .
O2 Sm1 O15 S3 172.3(4) . .
O11 Sm1 O15 S3 6.4(4) 1_556 .
O14' Sm1 O15 S3 -142.1(10) . .
O7 Sm1 O15 S3 -111.3(4) . .
O8 Sm1 O15 S3 -62.9(4) . .
O12 Sm1 O15 S3 60.3(4) 1_556 .
O1 Sm1 O15 S3 128.6(4) . .
C48 Sm1 O15 S3 33.4(4) 1_556 .
C25 Sm1 O15 S3 -87.2(4) . .
O17 Sm2 O16 S4 -152.3(5) . .
O18 Sm2 O16 S4 12.8(7) . .
O5 Sm2 O16 S4 -49.2(5) . .
O4 Sm2 O16 S4 127.6(5) 1_554 .
O10 Sm2 O16 S4 175.1(4) 1_344 .
O9 Sm2 O16 S4 -109.5(4) 1_344 .
O3 Sm2 O16 S4 75.4(5) 1_554 .
O6 Sm2 O16 S4 2.3(4) . .
C40 Sm2 O16 S4 -143.1(4) 1_344 .
C16 Sm2 O16 S4 101.7(5) 1_554 .
C24 Sm2 O16 S4 -23.7(4) . .
O16 Sm2 O17 S5 -87.2(5) . .
O18 Sm2 O17 S5 107.4(5) . .
O5 Sm2 O17 S5 -163.9(5) . .
O4 Sm2 O17 S5 -3.2(5) 1_554 .
O10 Sm2 O17 S5 71.8(5) 1_344 .
O9 Sm2 O17 S5 126.4(6) 1_344 .
O3 Sm2 O17 S5 -26.5(6) 1_554 .
O6 Sm2 O17 S5 -122.4(5) . .
C40 Sm2 O17 S5 99.0(5) 1_344 .
C16 Sm2 O17 S5 -16.5(5) 1_554 .
C24 Sm2 O17 S5 -146.9(5) . .
O16 Sm2 O18 S6 -142.4(3) . .
O17 Sm2 O18 S6 13.6(6) . .
O5 Sm2 O18 S6 -80.7(4) . .
O4 Sm2 O18 S6 112.8(3) 1_554 .
O10 Sm2 O18 S6 49.3(3) 1_344 .
O9 Sm2 O18 S6 -5.1(3) 1_344 .
O3 Sm2 O18 S6 156.5(4) 1_554 .
O6 Sm2 O18 S6 -131.9(4) . .
C40 Sm2 O18 S6 21.9(3) 1_344 .
C16 Sm2 O18 S6 137.1(4) 1_554 .
C24 Sm2 O18 S6 -105.9(4) . .
Sm1 O13 S1 C49' -6.2(8) . .
Sm1 O13 S1 C50 165.0(6) . .
Sm1 O13 S1 C49 -101.3(8) . .
O13 Sm1 O14 S2 -178(3) . .
O15 Sm1 O14 S2 -3(4) . .
O2 Sm1 O14 S2 37(3) . .
O11 Sm1 O14 S2 -144(3) 1_556 .
O14' Sm1 O14 S2 -24(6) . .
O7 Sm1 O14 S2 -38(3) . .
O8 Sm1 O14 S2 -91(3) . .
O12 Sm1 O14 S2 139(3) 1_556 .
O1 Sm1 O14 S2 90(3) . .
C48 Sm1 O14 S2 177(3) 1_556 .
C25 Sm1 O14 S2 -65(3) . .
Sm1 O14 S2 C52 11(4) . .
Sm1 O14 S2 C51 119(3) . .
O13 Sm1 O14' C51' -115(3) . .
O15 Sm1 O14' C51' 57(3) . .
O14 Sm1 O14' C51' -140(11) . .
O2 Sm1 O14' C51' 102(3) . .
O11 Sm1 O14' C51' -72(3) 1_556 .
O7 Sm1 O14' C51' 25(2) . .
O8 Sm1 O14' C51' -28(3) . .
O12 Sm1 O14' C51' -159.8(19) 1_556 .
O1 Sm1 O14' C51' 155(3) . .
C48 Sm1 O14' C51' -115(2) 1_556 .
C25 Sm1 O14' C51' -3(2) . .
Sm1 O15 S3 C53 81.0(5) . .
Sm1 O15 S3 C54 -176.7(4) . .
Sm2 O16 S4 C55 -80.2(6) . .
Sm2 O16 S4 C56 174.0(5) . .
Sm2 O17 S5 C57 -55.0(7) . .
Sm2 O17 S5 C58 50.4(7) . .
Sm2 O18 S6 C59 -173.6(4) . .
Sm2 O18 S6 C60 82.0(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 0.061 0.942 0.646 10.2 1.6
2 0.480 0.237 0.004 266.2 51.1
3 0.520 0.763 -0.004 266.3 50.5
4 0.939 0.058 0.354 10.2 1.6
