#------------------------------------------------------------------------------
#$Date: 2019-11-24 17:32:48 +0200 (Sun, 24 Nov 2019) $
#$Revision: 238847 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/80/7238024.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_7238024
loop_
_publ_author_name
'Shi, Dongliang'
'Yang, Xiaoping'
'Chen, Hongfen'
'Ma, Yanan'
'Schipper, Desmond'
'Jones, Richard A.'
_publ_section_title
;
 Self-assembly of luminescent 42-metal lanthanide nanowheels with sensing
 properties towards metal ions and nitro explosives
;
_journal_issue                   43
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              13425
_journal_paper_doi               10.1039/C9TC04821A
_journal_volume                  7
_journal_year                    2019
_chemical_formula_sum            'C280 H378 O238 Sm42'
_chemical_formula_weight         13866.52
_chemical_name_systematic        Cluster-2
_chemical_properties_physical    Heat-sensitive
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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
;
2019-08-15 deposited with the CCDC.	2019-10-07 downloaded from the CCDC.
;
_cell_angle_alpha                104.117(2)
_cell_angle_beta                 103.590(2)
_cell_angle_gamma                99.196(2)
_cell_formula_units_Z            1
_cell_length_a                   16.7518(7)
_cell_length_b                   32.1189(11)
_cell_length_c                   33.0529(11)
_cell_measurement_reflns_used    39400
_cell_measurement_temperature    190(1)
_cell_measurement_theta_max      30.9300
_cell_measurement_theta_min      1.2851
_cell_volume                     16313.4(11)
_computing_cell_refinement       'Collect software, Nonius B.V. 1998'
_computing_data_collection       'Collect software, Nonius B.V. 1998'
_computing_data_reduction
;
DENZO and Scalepack (Otwinoski and Minor, 1997)
;
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_structure_refinement  'XL SHELXTL/PC, Siemens Analytical'
_computing_structure_solution
;

SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C., 
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_diffrn_ambient_temperature      190(1)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Mercury2 (2x2 bin mode)'
_diffrn_measurement_method       dtprofit.ref
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1828
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            55827
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.07
_exptl_absorpt_coefficient_mu    3.776
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6636
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'DENZO and Scalepack (Otwinoski and Minor, 1997)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             6566
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method 'Vapour deposition'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.11
_platon_squeeze_details
;
;
_refine_diff_density_max         4.972
_refine_diff_density_min         -2.023
_refine_diff_density_rms         0.286
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2516
_refine_ls_number_reflns         55827
_refine_ls_number_restraints     1680
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.1202
_refine_ls_R_factor_gt           0.0972
_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)+(0.0760P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2432
_refine_ls_wR_factor_ref         0.2673
_reflns_number_gt                33614
_reflns_number_total             55827
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9tc04821a2.cif
_cod_data_source_block           cluster-2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        16313.4(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7238024
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
Sm1 Sm 0.27876(5) -0.42736(2) 0.51567(2) 0.04343(19) Uani 1 1 d U
Sm2 Sm 0.43894(5) -0.32917(2) 0.53913(2) 0.0468(2) Uani 1 1 d U
Sm3 Sm 0.26026(5) -0.31944(2) 0.59426(2) 0.04402(19) Uani 1 1 d U
Sm4 Sm 0.40170(6) -0.31778(2) 0.70988(2) 0.0505(2) Uani 1 1 d U
Sm5 Sm 0.36213(5) -0.21436(3) 0.69884(3) 0.0487(2) Uani 1 1 d U
Sm6 Sm 0.59632(5) -0.22031(2) 0.73640(2) 0.0487(2) Uani 1 1 d U
Sm7 Sm 0.62560(6) -0.15352(3) 0.85860(3) 0.0572(2) Uani 1 1 d U
Sm8 Sm 0.72052(5) -0.09592(2) 0.79505(2) 0.0481(2) Uani 1 1 d U
Sm9 Sm 0.57053(5) -0.04183(2) 0.85220(2) 0.0461(2) Uani 1 1 d U
Sm10 Sm 0.75894(5) 0.04971(2) 0.94396(2) 0.0460(2) Uani 1 1 d U
Sm11 Sm 0.63435(5) 0.08470(2) 0.86043(2) 0.04390(19) Uani 1 1 d U
Sm12 Sm 0.87533(5) 0.10851(2) 0.87649(2) 0.04327(19) Uani 1 1 d U
Sm13 Sm 0.90632(5) 0.23641(2) 0.93743(2) 0.0474(2) Uani 1 1 d U
Sm14 Sm 0.92474(5) 0.20867(2) 0.82871(2) 0.0456(2) Uani 1 1 d U
Sm15 Sm 0.76285(5) 0.27776(2) 0.85243(2) 0.04273(19) Uani 1 1 d U
Sm16 Sm 0.90522(5) 0.38761(2) 0.84823(2) 0.0458(2) Uani 1 1 d U
Sm17 Sm 0.72402(5) 0.33153(2) 0.75627(2) 0.04373(19) Uani 1 1 d U
Sm18 Sm 0.94021(5) 0.35526(2) 0.73285(2) 0.04303(19) Uani 1 1 d U
Sm19 Sm 0.88228(5) 0.45025(2) 0.68165(2) 0.0464(2) Uani 1 1 d U
Sm20 Sm 0.88495(5) 0.34853(2) 0.60753(2) 0.04452(19) Uani 1 1 d U
Sm21 Sm 0.67949(5) 0.38995(2) 0.58516(2) 0.04203(18) Uani 1 1 d U
O1 O 0.1161(7) -0.3446(3) 0.6018(3) 0.061(3) Uani 1 1 d U
O2 O 0.1424(7) -0.4565(3) 0.4632(3) 0.057(3) Uani 1 1 d U
O3 O 0.7133(8) -0.2603(4) 0.7464(4) 0.078(4) Uani 1 1 d U
O4 O 0.4307(7) -0.3771(3) 0.6621(3) 0.059(3) Uani 1 1 d U
O5 O 0.4612(8) -0.0408(4) 0.8918(4) 0.075(3) Uani 1 1 d U
O6 O 0.4925(8) -0.2024(4) 0.8393(4) 0.068(3) Uani 1 1 d U
O7 O 1.0231(7) 0.0966(4) 0.9019(4) 0.066(3) Uani 1 1 d DU
O8 O 0.8100(7) -0.0151(3) 0.9400(3) 0.058(3) Uani 1 1 d U
O9 O 0.6770(7) 0.3113(4) 0.8966(4) 0.065(3) Uani 1 1 d U
O10 O 0.8129(7) 0.2021(3) 0.9687(4) 0.060(3) Uani 1 1 d U
O11 O 0.1796(6) -0.3898(3) 0.5443(3) 0.055(3) Uani 1 1 d U
O12 O 1.0031(7) 0.3551(3) 0.8888(4) 0.065(3) Uani 1 1 d U
O13 O 0.5820(6) 0.4370(3) 0.6044(3) 0.057(3) Uani 1 1 d U
O14 O 0.8298(7) 0.4635(3) 0.7430(3) 0.056(3) Uani 1 1 d U
O15 O 0.2813(7) -0.5023(3) 0.4743(3) 0.053(3) Uani 1 1 d U
O16 O 0.2905(7) -0.4526(3) 0.4401(3) 0.062(3) Uani 1 1 d U
O17 O 0.3564(7) -0.4549(3) 0.5711(3) 0.051(3) Uani 1 1 d U
O18 O 0.2159(8) -0.4751(4) 0.5531(4) 0.075(3) Uani 1 1 d U
O19 O 0.5643(8) -0.3066(4) 0.5158(4) 0.073(3) Uani 1 1 d U
O20 O 0.4490(6) -0.3463(3) 0.4627(3) 0.054(3) Uani 1 1 d U
O21 O 0.3464(7) -0.2825(3) 0.5625(3) 0.059(3) Uani 1 1 d U
O22 O 0.5487(6) -0.3000(3) 0.7151(3) 0.052(3) Uani 1 1 d U
O23 O 0.4236(7) -0.4116(3) 0.5135(3) 0.058(3) Uani 1 1 d U
O24 O 0.5293(8) -0.3735(4) 0.5704(5) 0.083(4) Uani 1 1 d U
O25 O 0.5201(7) -0.2823(3) 0.6054(3) 0.053(3) Uani 1 1 d U
O26 O 0.6177(7) -0.2462(4) 0.6698(3) 0.061(3) Uani 1 1 d U
O27 O 0.2413(6) -0.2528(3) 0.6327(3) 0.054(3) Uani 1 1 d U
O28 O 0.2387(8) -0.1848(4) 0.6733(4) 0.084(4) Uani 1 1 d U
O29 O 0.3992(8) -0.1794(4) 0.6440(4) 0.071(3) Uani 1 1 d U
O30 O 0.5022(6) -0.1901(3) 0.6936(3) 0.045(2) Uani 1 1 d U
O31 O 0.4611(8) -0.3549(4) 0.7637(4) 0.081(4) Uani 1 1 d U
O32 O 0.3953(8) -0.3034(4) 0.7842(4) 0.076(3) Uani 1 1 d U
O33 O 0.2856(7) -0.2829(4) 0.7116(3) 0.062(3) Uani 1 1 d U
O34 O 0.2932(8) -0.2174(4) 0.7564(4) 0.088(4) Uani 1 1 d U
O35 O 0.4153(6) -0.1442(3) 0.7489(3) 0.050(3) Uani 1 1 d U
O36 O 0.4439(7) -0.0792(3) 0.7975(4) 0.063(3) Uani 1 1 d U
O37 O 0.6191(9) -0.2264(4) 0.8086(4) 0.094(4) Uani 1 1 d U
O38 O 0.6656(9) -0.2173(4) 0.8772(4) 0.085(4) Uani 1 1 d U
O39 O 0.7127(7) -0.1659(3) 0.7393(3) 0.059(3) Uani 1 1 d U
O40 O 0.8129(7) -0.1076(4) 0.7460(4) 0.067(3) Uani 1 1 d U
O41 O 0.6080(9) -0.1511(4) 0.9307(4) 0.086(4) Uani 1 1 d U
O42 O 0.7326(9) -0.1209(4) 0.9267(4) 0.092(4) Uani 1 1 d U
O43 O 0.7562(7) -0.1525(4) 0.8347(3) 0.066(3) Uani 1 1 d U
O44 O 0.8567(9) -0.0921(4) 0.8485(4) 0.085(4) Uani 1 1 d U
O45 O 0.6418(8) -0.0827(4) 0.7280(3) 0.068(3) Uani 1 1 d U
O46 O 0.6094(7) -0.0544(3) 0.7898(3) 0.060(3) Uani 1 1 d U
O47 O 0.6405(7) -0.0169(3) 0.9275(3) 0.061(3) Uani 1 1 d U
O48 O 0.7022(7) 0.0189(3) 0.9958(3) 0.061(3) Uani 1 1 d U
O49 O 0.5172(7) 0.0182(3) 0.8389(3) 0.058(3) Uani 1 1 d U
O50 O 0.4856(7) 0.0778(3) 0.8258(3) 0.059(3) Uani 1 1 d U
O51 O 0.7716(7) 0.1150(3) 1.0007(3) 0.050(2) Uani 1 1 d U
O52 O 0.8797(8) 0.0817(4) 1.0091(4) 0.074(3) Uani 1 1 d U
O53 O 0.6214(7) 0.0666(3) 0.9293(3) 0.057(3) Uani 1 1 d U
O54 O 0.5965(7) 0.1304(3) 0.9201(3) 0.062(3) Uani 1 1 d U
O55 O 0.7906(6) -0.0211(3) 0.8152(3) 0.052(3) Uani 1 1 d U
O56 O 0.8845(6) 0.0583(3) 0.9193(3) 0.051(3) Uani 1 1 d U
O57 O 0.6190(7) 0.0560(4) 0.7819(4) 0.065(3) Uani 1 1 d U
O58 O 0.7429(6) 0.0882(3) 0.8237(3) 0.059(3) Uani 1 1 d U
O59 O 0.6543(7) 0.1544(3) 0.8498(3) 0.053(3) Uani 1 1 d U
O60 O 0.6508(7) 0.2212(3) 0.8428(3) 0.056(3) Uani 1 1 d U
O61 O 0.9450(6) 0.1340(3) 0.8298(3) 0.048(2) Uani 1 1 d U
O62 O 0.9994(9) 0.1647(4) 0.7860(4) 0.085(4) Uani 1 1 d U
O63 O 0.9368(6) 0.1627(3) 0.9443(3) 0.050(3) Uani 1 1 d U
O64 O 1.0054(6) 0.2237(3) 0.9977(3) 0.057(3) Uani 1 1 d U
O65 O 0.8118(8) 0.1605(4) 0.7647(4) 0.069(3) Uani 1 1 d U
O66 O 0.7829(6) 0.2199(3) 0.8005(3) 0.056(3) Uani 1 1 d U
O67 O 1.0732(7) 0.2506(4) 0.8624(4) 0.068(3) Uani 1 1 d U
O68 O 1.0154(7) 0.2181(3) 0.9035(4) 0.067(3) Uani 1 1 d U
O69 O 1.0143(8) 0.3049(3) 0.9664(4) 0.066(3) Uani 1 1 d U
O70 O 0.9141(9) 0.2955(5) 1.0047(4) 0.090(4) Uani 1 1 d U
O71 O 0.8386(7) 0.3489(3) 0.8954(3) 0.054(3) Uani 1 1 d U
O72 O 0.8983(7) 0.4203(3) 0.9213(3) 0.059(3) Uani 1 1 d U
O73 O 0.6596(6) 0.2926(3) 0.8012(3) 0.047(2) Uani 1 1 d U
O74 O 0.5736(7) 0.2993(4) 0.7410(4) 0.076(3) Uani 1 1 d U
O75 O 0.6999(7) 0.2546(4) 0.7114(3) 0.062(3) Uani 1 1 d U
O76 O 0.8148(6) 0.3016(3) 0.7133(3) 0.052(3) Uani 1 1 d U
O77 O 0.6733(7) 0.3990(4) 0.7775(4) 0.065(3) Uani 1 1 d U
O78 O 0.7575(7) 0.3889(4) 0.8332(3) 0.062(3) Uani 1 1 d U
O79 O 0.9027(8) 0.4634(4) 0.8500(4) 0.076(3) Uani 1 1 d U
O80 O 1.0229(8) 0.4525(4) 0.8847(4) 0.078(4) Uani 1 1 d U
O81 O 0.9438(7) 0.2549(4) 0.7853(3) 0.059(3) Uani 1 1 d U
O82 O 0.9870(6) 0.2950(3) 0.7435(3) 0.047(2) Uani 1 1 d U
O83 O 0.6801(7) 0.3474(3) 0.6908(3) 0.058(3) Uani 1 1 d U
O84 O 0.6144(6) 0.3620(3) 0.6302(3) 0.052(3) Uani 1 1 d U
O85 O 0.9755(7) 0.4326(3) 0.7445(3) 0.060(3) Uani 1 1 d U
O86 O 1.0060(6) 0.4976(4) 0.7366(3) 0.058(3) Uani 1 1 d U
O87 O 0.8690(8) 0.5283(4) 0.6905(4) 0.075(3) Uani 1 1 d U
O88 O 0.9349(8) 0.4983(4) 0.6444(4) 0.075(3) Uani 1 1 d U
O89 O 0.7972(7) 0.2761(3) 0.5995(4) 0.063(3) Uani 1 1 d U
O90 O 0.7303(6) 0.3249(3) 0.5841(3) 0.052(3) Uani 1 1 d U
O91 O 0.9977(8) 0.3958(4) 0.5914(4) 0.076(4) Uani 1 1 d U
O92 O 0.9889(7) 0.4165(4) 0.6591(3) 0.068(3) Uani 1 1 d U
O93 O 0.9826(8) 0.2984(4) 0.6018(4) 0.076(3) Uani 1 1 d U
O94 O 0.9694(7) 0.3261(3) 0.6670(3) 0.059(3) Uani 1 1 d U
O95 O 0.2744(7) -0.3585(3) 0.6461(3) 0.058(3) Uani 1 1 d U
O96 O 0.2929(7) -0.3807(4) 0.7059(4) 0.071(3) Uani 1 1 d U
O97 O 0.8472(6) 0.3277(3) 0.5314(3) 0.052(3) Uani 1 1 d U
O98 O 0.8349(7) 0.3058(4) 0.4606(4) 0.070(3) Uani 1 1 d U
O99 O 0.3514(6) -0.3625(3) 0.5747(3) 0.051(3) Uani 1 1 d U
H99D H 0.3845 -0.3696 0.5997 0.062 Uiso 1 1 calc R
O100 O 0.3025(6) -0.3656(3) 0.4876(3) 0.052(3) Uani 1 1 d U
H10R H 0.2601 -0.3479 0.4891 0.062 Uiso 1 1 calc R
O101 O 0.3861(7) -0.2805(3) 0.6548(3) 0.058(3) Uani 1 1 d U
H10P H 0.4371 -0.2750 0.6454 0.070 Uiso 1 1 calc R
O102 O 0.4593(6) -0.2418(3) 0.7432(3) 0.053(3) Uani 1 1 d U
H10Q H 0.4584 -0.2329 0.7736 0.064 Uiso 1 1 calc R
O103 O 0.5917(6) -0.1510(3) 0.7847(3) 0.051(3) Uani 1 1 d U
H10T H 0.5396 -0.1413 0.7755 0.061 Uiso 1 1 calc R
O104 O 0.7337(6) 0.4426(3) 0.6564(3) 0.047(2) Uani 1 1 d U
O105 O 0.6905(6) 0.0213(3) 0.8683(3) 0.053(3) Uani 1 1 d U
H10U H 0.7295 0.0150 0.8509 0.064 Uiso 1 1 calc R
O106 O 0.7684(7) 0.1085(4) 0.9115(3) 0.061(3) Uani 1 1 d U
H10V H 0.7751 0.1372 0.9324 0.073 Uiso 1 1 calc R
O107 O 0.8428(6) 0.1786(3) 0.8709(3) 0.052(3) Uani 1 1 d U
H10W H 0.7822 0.1763 0.8596 0.063 Uiso 1 1 calc R
O108 O 0.8974(6) 0.2678(3) 0.8780(3) 0.048(2) Uani 1 1 d U
H10X H 0.9407 0.2951 0.8856 0.058 Uiso 1 1 calc R
O109 O 0.8315(6) 0.3134(3) 0.8087(3) 0.042(2) Uani 1 1 d U
H10Y H 0.8664 0.2961 0.7951 0.050 Uiso 1 1 calc R
O110 O 0.8485(6) 0.3827(3) 0.7712(3) 0.049(2) Uani 1 1 d U
H11Q H 0.8389 0.4109 0.7672 0.058 Uiso 1 1 calc R
O111 O 0.8500(7) 0.3730(3) 0.6748(3) 0.058(3) Uani 1 1 d U
H11R H 0.7902 0.3618 0.6715 0.069 Uiso 1 1 calc R
O112 O 0.8244(6) 0.4111(3) 0.6063(3) 0.047(2) Uani 1 1 d U
H11S H 0.8451 0.4274 0.5880 0.056 Uiso 1 1 calc R
O113 O 1.0988(7) 0.3802(4) 0.7556(4) 0.064(3) Uani 1 1 d U
O114 O 0.7789(7) 0.2606(3) 0.9210(3) 0.055(3) Uani 1 1 d U
O115 O 0.4188(7) -0.2623(4) 0.5186(3) 0.062(3) Uani 1 1 d U
O116 O 0.5241(9) -0.1102(4) 0.8663(4) 0.080(4) Uani 1 1 d U
O117 O 0.8808(7) 0.0436(3) 0.8300(4) 0.063(3) Uani 1 1 d U
O118 O 1.0045(6) 0.3716(3) 0.8093(3) 0.048(2) Uani 1 1 d U
O119 O 0.6781(7) -0.0783(3) 0.8585(3) 0.052(3) Uani 1 1 d U
H11T H 0.7258 -0.0623 0.8841 0.062 Uiso 1 1 calc R
C1 C 0.0808(12) -0.3199(6) 0.6365(6) 0.076(5) Uani 1 1 d U
H1A H 0.0425 -0.3406 0.6436 0.114 Uiso 1 1 calc R
H1B H 0.0513 -0.2998 0.6256 0.114 Uiso 1 1 calc R
H1C H 0.1262 -0.3037 0.6621 0.114 Uiso 1 1 calc R
C2 C 0.0581(11) -0.3796(5) 0.5669(5) 0.055(4) Uani 1 1 d U
C3 C -0.0274(11) -0.3915(6) 0.5613(5) 0.064(5) Uani 1 1 d U
H3A H -0.0519 -0.3770 0.5814 0.077 Uiso 1 1 calc R
C4 C -0.0770(11) -0.4264(5) 0.5241(6) 0.065(5) Uani 1 1 d U
H4A H -0.1349 -0.4343 0.5200 0.078 Uiso 1 1 calc R
C5 C -0.0450(10) -0.4483(5) 0.4949(5) 0.055(4) Uani 1 1 d U
H5A H -0.0797 -0.4710 0.4709 0.066 Uiso 1 1 calc R
C6 C 0.0453(11) -0.4364(5) 0.5009(5) 0.060(4) Uani 1 1 d U
C7 C 0.0955(10) -0.4014(4) 0.5373(4) 0.046(4) Uani 1 1 d U
C8 C 0.0712(11) -0.4593(5) 0.4658(5) 0.057(4) Uani 1 1 d U
H8A H 0.0287 -0.4787 0.4421 0.069 Uiso 1 1 calc R
C9 C 0.8063(13) -0.2408(7) 0.7735(7) 0.105(7) Uani 1 1 d U
H9A H 0.8233 -0.2585 0.7920 0.158 Uiso 1 1 calc R
H9B H 0.8122 -0.2112 0.7910 0.158 Uiso 1 1 calc R
H9C H 0.8412 -0.2404 0.7543 0.158 Uiso 1 1 calc R
C10 C 0.6917(10) -0.3073(5) 0.7244(5) 0.058(4) Uani 1 1 d U
C11 C 0.7518(12) -0.3309(5) 0.7266(6) 0.071(5) Uani 1 1 d U
H11A H 0.8065 -0.3166 0.7436 0.085 Uiso 1 1 calc R
C12 C 0.7351(13) -0.3779(7) 0.7036(6) 0.090(6) Uani 1 1 d U
H12A H 0.7742 -0.3954 0.7023 0.108 Uiso 1 1 calc R
C13 C 0.6439(16) -0.3916(9) 0.6829(8) 0.115(8) Uani 1 1 d U
H13A H 0.6263 -0.4198 0.6633 0.138 Uiso 1 1 calc R
C14 C 0.5763(13) -0.3698(6) 0.6869(6) 0.074(5) Uani 1 1 d U
C15 C 0.6067(12) -0.3226(6) 0.7096(6) 0.068(5) Uani 1 1 d U
C16 C 0.4964(11) -0.3923(6) 0.6629(5) 0.063(4) Uani 1 1 d U
H16A H 0.4893 -0.4211 0.6459 0.076 Uiso 1 1 calc R
C17 C 0.4283(14) -0.0019(7) 0.9092(7) 0.098(7) Uani 1 1 d U
H17A H 0.4209 -0.0019 0.9371 0.147 Uiso 1 1 calc R
H17B H 0.3751 -0.0033 0.8895 0.147 Uiso 1 1 calc R
H17C H 0.4677 0.0247 0.9122 0.147 Uiso 1 1 calc R
C18 C 0.4144(13) -0.0848(7) 0.8840(7) 0.083(6) Uani 1 1 d U
C19 C 0.3413(12) -0.0893(6) 0.8980(6) 0.081(6) Uani 1 1 d U
H19A H 0.3270 -0.0645 0.9131 0.097 Uiso 1 1 calc R
C20 C 0.287(2) -0.1343(11) 0.8884(10) 0.155(12) Uani 1 1 d U
H20A H 0.2311 -0.1390 0.8894 0.186 Uiso 1 1 calc R
C21 C 0.3271(14) -0.1679(7) 0.8780(6) 0.090(6) Uani 1 1 d U
H21A H 0.3028 -0.1963 0.8774 0.109 Uiso 1 1 calc R
C22 C 0.4029(11) -0.1599(6) 0.8685(5) 0.063(4) Uani 1 1 d U
C23 C 0.4572(16) -0.1179(8) 0.8763(7) 0.094(7) Uani 1 1 d U
C24 C 0.4263(15) -0.2010(7) 0.8500(7) 0.091(6) Uani 1 1 d U
H24A H 0.3894 -0.2275 0.8459 0.110 Uiso 1 1 calc R
C25 C 1.1048(10) 0.1174(6) 0.8940(7) 0.099(7) Uani 1 1 d DU
H25A H 1.1395 0.0965 0.8913 0.148 Uiso 1 1 calc R
H25B H 1.1346 0.1431 0.9180 0.148 Uiso 1 1 calc R
H25C H 1.0913 0.1258 0.8676 0.148 Uiso 1 1 calc R
C26 C 1.0292(12) 0.0615(6) 0.9181(6) 0.075(5) Uani 1 1 d U
C27 C 1.1017(13) 0.0432(6) 0.9244(6) 0.085(6) Uani 1 1 d DU
H27A H 1.1509 0.0566 0.9198 0.102 Uiso 1 1 calc R
C28 C 1.0978(15) 0.0041(7) 0.9380(7) 0.100(7) Uani 1 1 d U
H28A H 1.1432 -0.0094 0.9398 0.120 Uiso 1 1 calc R
C29 C 1.0289(11) -0.0135(5) 0.9483(5) 0.056(4) Uani 1 1 d U
H29A H 1.0299 -0.0364 0.9609 0.068 Uiso 1 1 calc R
C30 C 0.9571(11) 0.0027(6) 0.9400(5) 0.061(4) Uani 1 1 d U
C31 C 0.9495(10) 0.0411(5) 0.9240(5) 0.050(4) Uani 1 1 d U
C32 C 0.8846(13) -0.0229(6) 0.9438(5) 0.070(5) Uani 1 1 d U
H32A H 0.8910 -0.0491 0.9500 0.084 Uiso 1 1 calc R
C33 C 0.6251(17) 0.3414(9) 0.8867(8) 0.131(9) Uani 1 1 d U
H33A H 0.6028 0.3518 0.9105 0.196 Uiso 1 1 calc R
H33B H 0.5794 0.3265 0.8608 0.196 Uiso 1 1 calc R
H33C H 0.6586 0.3661 0.8820 0.196 Uiso 1 1 calc R
C34 C 0.6600(12) 0.2909(6) 0.9280(6) 0.069(5) Uani 1 1 d U
C35 C 0.5915(13) 0.2965(7) 0.9457(6) 0.083(6) Uani 1 1 d U
H35A H 0.5574 0.3155 0.9391 0.099 Uiso 1 1 calc R
C36 C 0.5787(15) 0.2707(8) 0.9742(7) 0.103(7) Uani 1 1 d U
H36A H 0.5317 0.2714 0.9845 0.123 Uiso 1 1 calc R
C37 C 0.6332(12) 0.2442(6) 0.9878(6) 0.072(5) Uani 1 1 d U
H37A H 0.6260 0.2297 1.0084 0.087 Uiso 1 1 calc R
C38 C 0.7011(9) 0.2410(4) 0.9675(5) 0.049(4) Uani 1 1 d DU
C39 C 0.7189(12) 0.2632(6) 0.9380(5) 0.067(5) Uani 1 1 d U
C40 C 0.7548(10) 0.2116(5) 0.9802(5) 0.063(4) Uani 1 1 d DU
H40A H 0.7409 0.1984 1.0005 0.076 Uiso 1 1 calc R
C41 C 1.1461(10) 0.3912(6) 0.7274(5) 0.065(5) Uani 1 1 d U
H41C H 1.1133 0.4033 0.7072 0.079 Uiso 1 1 calc R
H41A H 1.1593 0.3652 0.7117 0.079 Uiso 1 1 calc R
H41B H 1.1974 0.4126 0.7444 0.079 Uiso 1 1 calc R
C42 C 1.1392(12) 0.3744(6) 0.7930(6) 0.070(5) Uani 1 1 d U
C43 C 1.2213(14) 0.3719(7) 0.8029(7) 0.094(7) Uani 1 1 d U
H43A H 1.2509 0.3723 0.7823 0.113 Uiso 1 1 calc R
C44 C 1.2647(17) 0.3684(8) 0.8470(8) 0.120(9) Uani 1 1 d U
H44A H 1.3217 0.3682 0.8547 0.144 Uiso 1 1 calc R
C45 C 1.2147(12) 0.3654(8) 0.8775(8) 0.106(7) Uani 1 1 d DU
H45A H 1.2394 0.3618 0.9043 0.127 Uiso 1 1 calc R
C46 C 1.1262(11) 0.3680(6) 0.8661(6) 0.075(5) Uani 1 1 d DU
C47 C 1.0877(11) 0.3709(5) 0.8237(5) 0.058(4) Uani 1 1 d U
C48 C 1.0793(13) 0.3573(6) 0.8936(6) 0.077(5) Uani 1 1 d U
H48A H 1.1087 0.3511 0.9182 0.092 Uiso 1 1 calc R
C49 C 0.4953(11) 0.4358(6) 0.5758(5) 0.069(5) Uani 1 1 d U
H49A H 0.4772 0.4618 0.5879 0.104 Uiso 1 1 calc R
H49B H 0.4556 0.4101 0.5746 0.104 Uiso 1 1 calc R
H49C H 0.4985 0.4348 0.5470 0.104 Uiso 1 1 calc R
C50 C 0.5982(12) 0.4577(6) 0.6514(5) 0.063(4) Uani 1 1 d U
C51 C 0.5331(12) 0.4744(6) 0.6646(6) 0.073(5) Uani 1 1 d U
H51A H 0.4805 0.4727 0.6462 0.088 Uiso 1 1 calc R
C52 C 0.5611(15) 0.4951(8) 0.7121(8) 0.105(7) Uani 1 1 d U
H52A H 0.5249 0.5100 0.7240 0.126 Uiso 1 1 calc R
C53 C 0.6314(11) 0.4948(6) 0.7394(6) 0.065(5) Uani 1 1 d U
H53A H 0.6399 0.5040 0.7693 0.078 Uiso 1 1 calc R
C54 C 0.6976(11) 0.4790(5) 0.7203(5) 0.056(4) Uani 1 1 d U
C55 C 0.6786(10) 0.4590(4) 0.6752(5) 0.050(4) Uani 1 1 d U
C56 C 0.7701(12) 0.4787(6) 0.7550(7) 0.075(5) Uani 1 1 d U
H56A H 0.7728 0.4890 0.7842 0.090 Uiso 1 1 calc R
C57 C 0.2868(10) -0.5243(5) 0.4006(5) 0.052(4) Uani 1 1 d U
H57A H 0.3428 -0.5217 0.3975 0.079 Uiso 1 1 calc R
H57B H 0.2503 -0.5193 0.3760 0.079 Uiso 1 1 calc R
H57C H 0.2662 -0.5533 0.4022 0.079 Uiso 1 1 calc R
C58 C 0.2887(8) -0.4916(4) 0.4403(4) 0.042(3) Uani 1 1 d U
C59 C 0.5660(11) -0.3118(6) 0.4414(5) 0.074(5) Uani 1 1 d U
H59A H 0.6026 -0.3309 0.4343 0.111 Uiso 1 1 calc R
H59B H 0.5983 -0.2819 0.4536 0.111 Uiso 1 1 calc R
H59C H 0.5228 -0.3143 0.4155 0.111 Uiso 1 1 calc R
C60 C 0.5236(11) -0.3259(6) 0.4759(6) 0.065(5) Uani 1 1 d U
C61 C 0.2908(16) -0.5091(8) 0.6022(8) 0.125(9) Uani 1 1 d U
H61A H 0.2370 -0.5297 0.5927 0.188 Uiso 1 1 calc R
H61B H 0.3018 -0.4927 0.6322 0.188 Uiso 1 1 calc R
H61C H 0.3342 -0.5249 0.5992 0.188 Uiso 1 1 calc R
C62 C 0.2898(11) -0.4763(5) 0.5733(5) 0.057(4) Uani 1 1 d U
C63 C 0.5194(11) -0.4510(6) 0.5462(6) 0.072(5) Uani 1 1 d U
H63A H 0.4718 -0.4758 0.5349 0.109 Uiso 1 1 calc R
H63B H 0.5473 -0.4487 0.5759 0.109 Uiso 1 1 calc R
H63C H 0.5580 -0.4551 0.5290 0.109 Uiso 1 1 calc R
C64 C 0.4892(12) -0.4089(6) 0.5443(6) 0.067(5) Uani 1 1 d U
C65 C 0.3177(11) -0.2196(6) 0.5373(6) 0.069(5) Uani 1 1 d U
H65A H 0.3556 -0.1952 0.5348 0.104 Uiso 1 1 calc R
H65B H 0.3019 -0.2106 0.5637 0.104 Uiso 1 1 calc R
H65C H 0.2681 -0.2289 0.5128 0.104 Uiso 1 1 calc R
C66 C 0.3614(11) -0.2579(6) 0.5384(6) 0.064(5) Uani 1 1 d U
C67 C 0.6636(12) -0.2871(7) 0.6121(7) 0.094(6) Uani 1 1 d U
H67A H 0.7169 -0.2742 0.6339 0.140 Uiso 1 1 calc R
H67B H 0.6654 -0.2790 0.5861 0.140 Uiso 1 1 calc R
H67C H 0.6524 -0.3186 0.6056 0.140 Uiso 1 1 calc R
C68 C 0.5976(10) -0.2711(5) 0.6280(5) 0.051(4) Uani 1 1 d U
C69 C 0.1332(16) -0.2173(8) 0.6053(8) 0.124(9) Uani 1 1 d U
H69A H 0.0852 -0.2242 0.6157 0.186 Uiso 1 1 calc R
H69B H 0.1275 -0.2395 0.5787 0.186 Uiso 1 1 calc R
H69C H 0.1366 -0.1890 0.6002 0.186 Uiso 1 1 calc R
C70 C 0.2084(13) -0.2163(7) 0.6374(7) 0.081(6) Uani 1 1 d U
C71 C 0.1727(9) -0.4219(4) 0.6443(5) 0.055(4) Uani 1 1 d DU
H71A H 0.1748 -0.4434 0.6600 0.083 Uiso 1 1 calc R
H71B H 0.1708 -0.4355 0.6147 0.083 Uiso 1 1 calc R
H71C H 0.1232 -0.4106 0.6447 0.083 Uiso 1 1 calc R
C72 C 0.2515(11) -0.3840(6) 0.6656(7) 0.098(7) Uani 1 1 d DU
C73 C 0.4428(15) -0.3446(7) 0.8336(7) 0.107(7) Uani 1 1 d U
H73A H 0.4960 -0.3296 0.8548 0.160 Uiso 1 1 calc R
H73B H 0.4376 -0.3759 0.8271 0.160 Uiso 1 1 calc R
H73C H 0.3977 -0.3369 0.8450 0.160 Uiso 1 1 calc R
C74 C 0.4383(14) -0.3309(8) 0.7918(8) 0.090(6) Uani 1 1 d U
C75 C 0.2145(11) -0.2809(6) 0.7660(5) 0.071(5) Uani 1 1 d U
H75A H 0.1607 -0.2968 0.7459 0.107 Uiso 1 1 calc R
H75B H 0.2065 -0.2586 0.7890 0.107 Uiso 1 1 calc R
H75C H 0.2423 -0.3009 0.7781 0.107 Uiso 1 1 calc R
C76 C 0.2650(11) -0.2607(5) 0.7438(5) 0.060(4) Uani 1 1 d U
C77 C 0.5373(10) -0.1639(5) 0.6341(5) 0.061(4) Uani 1 1 d U
H77A H 0.5161 -0.1438 0.6195 0.091 Uiso 1 1 calc R
H77B H 0.5438 -0.1888 0.6132 0.091 Uiso 1 1 calc R
H77C H 0.5910 -0.1492 0.6550 0.091 Uiso 1 1 calc R
C78 C 0.4737(11) -0.1802(5) 0.6581(5) 0.056(4) Uani 1 1 d U
C79 C 0.6616(13) -0.2913(6) 0.8276(6) 0.088(6) Uani 1 1 d U
H79A H 0.6071 -0.3113 0.8171 0.132 Uiso 1 1 calc R
H79B H 0.6935 -0.2961 0.8536 0.132 Uiso 1 1 calc R
H79C H 0.6909 -0.2963 0.8058 0.132 Uiso 1 1 calc R
C80 C 0.6508(12) -0.2434(5) 0.8380(6) 0.067(5) Uani 1 1 d U
C81 C 0.2989(10) -0.1180(5) 0.7682(6) 0.065(5) Uani 1 1 d U
H81A H 0.2661 -0.1457 0.7478 0.097 Uiso 1 1 calc R
H81B H 0.2798 -0.0943 0.7591 0.097 Uiso 1 1 calc R
H81C H 0.2923 -0.1167 0.7965 0.097 Uiso 1 1 calc R
C82 C 0.3954(11) -0.1139(6) 0.7701(6) 0.070(5) Uani 1 1 d U
C83 C 0.7224(16) -0.1269(8) 0.9971(8) 0.117(8) Uani 1 1 d U
H83A H 0.7220 -0.0990 1.0159 0.176 Uiso 1 1 calc R
H83B H 0.7795 -0.1299 1.0006 0.176 Uiso 1 1 calc R
H83C H 0.6910 -0.1503 1.0043 0.176 Uiso 1 1 calc R
C84 C 0.683(2) -0.1291(10) 0.9508(10) 0.135(10) Uani 1 1 d U
C85 C 0.8029(15) -0.1734(8) 0.6891(8) 0.120(8) Uani 1 1 d U
H85A H 0.8323 -0.1949 0.6970 0.180 Uiso 1 1 calc R
H85B H 0.8395 -0.1526 0.6812 0.180 Uiso 1 1 calc R
H85C H 0.7538 -0.1879 0.6649 0.180 Uiso 1 1 calc R
C86 C 0.7763(12) -0.1492(6) 0.7277(6) 0.073(5) Uani 1 1 d U
C87 C 0.5241(10) -0.0498(6) 0.7201(5) 0.065(5) Uani 1 1 d U
H87A H 0.5421 -0.0364 0.6998 0.097 Uiso 1 1 calc R
H87B H 0.5066 -0.0287 0.7403 0.097 Uiso 1 1 calc R
H87C H 0.4777 -0.0747 0.7047 0.097 Uiso 1 1 calc R
C88 C 0.5961(10) -0.0648(5) 0.7447(5) 0.050(4) Uani 1 1 d U
C89 C 0.8900(13) -0.1447(7) 0.8881(7) 0.099(7) Uani 1 1 d U
H89A H 0.8565 -0.1632 0.8998 0.149 Uiso 1 1 calc R
H89B H 0.9274 -0.1203 0.9115 0.149 Uiso 1 1 calc R
H89C H 0.9225 -0.1614 0.8732 0.149 Uiso 1 1 calc R
C90 C 0.8322(12) -0.1273(5) 0.8563(6) 0.065(5) Uani 1 1 d U
C91 C 0.5893(12) -0.0479(6) 0.9776(6) 0.085(6) Uani 1 1 d U
H91A H 0.6169 -0.0696 0.9862 0.127 Uiso 1 1 calc R
H91B H 0.5419 -0.0621 0.9523 0.127 Uiso 1 1 calc R
H91C H 0.5701 -0.0326 1.0009 0.127 Uiso 1 1 calc R
C92 C 0.6544(10) -0.0133(5) 0.9664(5) 0.052(4) Uani 1 1 d U
C93 C 0.3701(14) 0.0092(8) 0.7971(8) 0.114(8) Uani 1 1 d U
H93A H 0.3406 0.0068 0.8184 0.171 Uiso 1 1 calc R
H93B H 0.3718 -0.0197 0.7810 0.171 Uiso 1 1 calc R
H93C H 0.3414 0.0233 0.7775 0.171 Uiso 1 1 calc R
C94 C 0.4640(11) 0.0378(6) 0.8211(5) 0.061(4) Uani 1 1 d U
C95 C 0.9345(11) -0.0221(6) 0.8089(6) 0.077(5) Uani 1 1 d U
H95A H 0.9847 -0.0003 0.8134 0.115 Uiso 1 1 calc R
H95B H 0.9165 -0.0405 0.7793 0.115 Uiso 1 1 calc R
H95C H 0.9462 -0.0399 0.8281 0.115 Uiso 1 1 calc R
C96 C 0.8632(10) 0.0012(5) 0.8186(4) 0.046(3) Uani 1 1 d U
C97 C 0.7258(13) 0.0507(7) 0.7450(6) 0.087(6) Uiso 1 1 d .
H97A H 0.6811 0.0479 0.7196 0.131 Uiso 1 1 calc R
H97B H 0.7412 0.0229 0.7431 0.131 Uiso 1 1 calc R
H97C H 0.7739 0.0726 0.7468 0.131 Uiso 1 1 calc R
C98 C 0.6960(9) 0.0648(4) 0.7858(4) 0.038(3) Uani 1 1 d U
C99 C 0.5766(10) 0.1126(5) 0.9861(5) 0.057(4) Uani 1 1 d U
H99A H 0.6268 0.1173 1.0095 0.085 Uiso 1 1 calc R
H99B H 0.5355 0.0879 0.9859 0.085 Uiso 1 1 calc R
H99C H 0.5541 0.1385 0.9903 0.085 Uiso 1 1 calc R
C100 C 0.5984(11) 0.1029(5) 0.9420(5) 0.055(4) Uani 1 1 d U
C101 C 0.8949(15) 0.1556(8) 1.0651(8) 0.122(9) Uani 1 1 d U
H10A H 0.8923 0.1461 1.0903 0.183 Uiso 1 1 calc R
H10B H 0.8683 0.1800 1.0651 0.183 Uiso 1 1 calc R
H10C H 0.9527 0.1646 1.0658 0.183 Uiso 1 1 calc R
C102 C 0.8463(12) 0.1154(6) 1.0217(6) 0.069(5) Uani 1 1 d U
C103 C 1.0468(10) 0.1555(5) 1.0033(5) 0.057(4) Uani 1 1 d U
H10D H 1.0175 0.1435 1.0211 0.085 Uiso 1 1 calc R
H10E H 1.1012 0.1734 1.0211 0.085 Uiso 1 1 calc R
H10F H 1.0539 0.1320 0.9812 0.085 Uiso 1 1 calc R
C104 C 0.9959(10) 0.1838(5) 0.9819(5) 0.049(4) Uani 1 1 d U
C105 C 0.5333(12) 0.1813(6) 0.8583(6) 0.080(5) Uani 1 1 d U
H10G H 0.5120 0.2069 0.8557 0.121 Uiso 1 1 calc R
H10H H 0.5406 0.1794 0.8874 0.121 Uiso 1 1 calc R
H10I H 0.4941 0.1553 0.8381 0.121 Uiso 1 1 calc R
C106 C 0.6168(9) 0.1851(4) 0.8485(4) 0.040(3) Uani 1 1 d U
C107 C 0.9918(12) 0.0852(6) 0.7738(6) 0.084(6) Uani 1 1 d U
H10J H 1.0498 0.0845 0.7849 0.127 Uiso 1 1 calc R
H10K H 0.9787 0.0812 0.7430 0.127 Uiso 1 1 calc R
H10L H 0.9561 0.0619 0.7792 0.127 Uiso 1 1 calc R
C108 C 0.9767(13) 0.1309(7) 0.7971(7) 0.083(6) Uani 1 1 d U
C109 C 1.1668(10) 0.2561(7) 0.9336(6) 0.085(6) Uani 1 1 d DU
H10M H 1.2091 0.2619 0.9193 0.127 Uiso 1 1 calc R
H10N H 1.1740 0.2316 0.9448 0.127 Uiso 1 1 calc R
H10O H 1.1721 0.2816 0.9572 0.127 Uiso 1 1 calc R
C110 C 1.0794(10) 0.2451(6) 0.9012(6) 0.075(5) Uani 1 1 d DU
C111 C 0.6696(9) 0.1654(5) 0.7463(5) 0.055(4) Uani 1 1 d U
H11B H 0.6649 0.1573 0.7158 0.083 Uiso 1 1 calc R
H11C H 0.6373 0.1870 0.7528 0.083 Uiso 1 1 calc R
H11D H 0.6484 0.1397 0.7540 0.083 Uiso 1 1 calc R
C112 C 0.7583(9) 0.1839(4) 0.7713(4) 0.042(3) Uani 1 1 d U
C113 C 1.0276(15) 0.3601(8) 1.0386(8) 0.125(9) Uani 1 1 d U
H11E H 1.0037 0.3844 1.0342 0.187 Uiso 1 1 calc R
H11F H 1.0868 0.3672 1.0411 0.187 Uiso 1 1 calc R
H11G H 1.0199 0.3544 1.0647 0.187 Uiso 1 1 calc R
C114 C 0.9813(12) 0.3169(6) 0.9977(6) 0.071(5) Uani 1 1 d U
C115 C 1.0789(10) 0.2536(6) 0.7713(6) 0.069(5) Uani 1 1 d U
H11H H 1.1120 0.2669 0.7556 0.103 Uiso 1 1 calc R
H11I H 1.0694 0.2221 0.7609 0.103 Uiso 1 1 calc R
H11J H 1.1086 0.2636 0.8018 0.103 Uiso 1 1 calc R
C116 C 0.9975(11) 0.2664(5) 0.7645(6) 0.065(5) Uani 1 1 d U
C117 C 0.8391(12) 0.3833(6) 0.9673(6) 0.077(5) Uani 1 1 d U
H11K H 0.7797 0.3713 0.9606 0.116 Uiso 1 1 calc R
H11L H 0.8539 0.4123 0.9875 0.116 Uiso 1 1 calc R
H11M H 0.8699 0.3646 0.9800 0.116 Uiso 1 1 calc R
C118 C 0.8604(11) 0.3858(5) 0.9273(5) 0.058(4) Uani 1 1 d U
C119 C 0.5088(12) 0.2533(7) 0.7777(6) 0.086(6) Uani 1 1 d U
H11N H 0.4792 0.2708 0.7941 0.129 Uiso 1 1 calc R
H11O H 0.5299 0.2338 0.7931 0.129 Uiso 1 1 calc R
H11P H 0.4710 0.2364 0.7497 0.129 Uiso 1 1 calc R
C120 C 0.5847(14) 0.2845(7) 0.7714(7) 0.087(6) Uani 1 1 d U
C121 C 0.7996(10) 0.2242(5) 0.6775(5) 0.061(4) Uani 1 1 d U
H12B H 0.7534 0.2013 0.6571 0.091 Uiso 1 1 calc R
H12C H 0.8321 0.2121 0.6978 0.091 Uiso 1 1 calc R
H12D H 0.8348 0.2362 0.6620 0.091 Uiso 1 1 calc R
C122 C 0.7656(11) 0.2602(5) 0.7016(4) 0.052(4) Uani 1 1 d U
C123 C 0.6999(13) 0.4507(6) 0.8467(6) 0.083(6) Uani 1 1 d U
H23E H 0.6966 0.4731 0.8321 0.124 Uiso 1 1 calc R
H23F H 0.7460 0.4616 0.8729 0.124 Uiso 1 1 calc R
H23G H 0.6481 0.4431 0.8537 0.124 Uiso 1 1 calc R
C124 C 0.7142(10) 0.4099(5) 0.8168(5) 0.047(4) Uani 1 1 d U
C125 C 1.0201(13) 0.5280(6) 0.8991(7) 0.099(7) Uani 1 1 d U
H12E H 1.0327 0.5429 0.8787 0.149 Uiso 1 1 calc R
H12F H 1.0713 0.5304 0.9209 0.149 Uiso 1 1 calc R
H12G H 0.9819 0.5411 0.9127 0.149 Uiso 1 1 calc R
C126 C 0.9786(11) 0.4782(5) 0.8746(5) 0.057(4) Uani 1 1 d U
C127 C 1.1009(10) 0.4818(5) 0.7970(5) 0.065(5) Uani 1 1 d U
H27H H 1.1501 0.4788 0.7875 0.097 Uiso 1 1 calc R
H27I H 1.0922 0.4620 0.8139 0.097 Uiso 1 1 calc R
H27J H 1.1087 0.5116 0.8145 0.097 Uiso 1 1 calc R
C128 C 1.0245(12) 0.4709(6) 0.7577(6) 0.067(5) Uani 1 1 d U
C129 C 1.0528(11) 0.2714(6) 0.6563(5) 0.066(5) Uani 1 1 d U
H12H H 1.1103 0.2877 0.6689 0.098 Uiso 1 1 calc R
H12I H 1.0489 0.2478 0.6311 0.098 Uiso 1 1 calc R
H12J H 1.0340 0.2594 0.6772 0.098 Uiso 1 1 calc R
C130 C 0.9970(12) 0.3021(6) 0.6428(6) 0.070(5) Uani 1 1 d U
C131 C 0.5424(11) 0.3635(6) 0.6851(6) 0.071(5) Uani 1 1 d U
H13B H 0.5527 0.3590 0.7134 0.106 Uiso 1 1 calc R
H13C H 0.4914 0.3432 0.6660 0.106 Uiso 1 1 calc R
H13D H 0.5365 0.3932 0.6874 0.106 Uiso 1 1 calc R
C132 C 0.6174(9) 0.3556(5) 0.6666(5) 0.049(4) Uani 1 1 d U
C133 C 0.6425(9) 0.2571(5) 0.5849(5) 0.053(4) Uani 1 1 d U
H13E H 0.6385 0.2279 0.5672 0.080 Uiso 1 1 calc R
H13F H 0.5980 0.2689 0.5712 0.080 Uiso 1 1 calc R
H13G H 0.6374 0.2559 0.6130 0.080 Uiso 1 1 calc R
C134 C 0.7268(9) 0.2862(5) 0.5903(4) 0.041(3) Uani 1 1 d U
C135 C 0.9330(14) 0.5781(7) 0.6616(7) 0.102(7) Uani 1 1 d U
H13H H 0.9041 0.5788 0.6331 0.154 Uiso 1 1 calc R
H13I H 0.9926 0.5889 0.6672 0.154 Uiso 1 1 calc R
H13J H 0.9132 0.5963 0.6829 0.154 Uiso 1 1 calc R
C136 C 0.9151(12) 0.5294(6) 0.6640(6) 0.066(5) Uani 1 1 d U
C137 C 1.0951(11) 0.4608(6) 0.6401(6) 0.074(5) Uani 1 1 d U
H13K H 1.1472 0.4540 0.6528 0.110 Uiso 1 1 calc R
H13L H 1.0850 0.4847 0.6607 0.110 Uiso 1 1 calc R
H13M H 1.0984 0.4692 0.6144 0.110 Uiso 1 1 calc R
C138 C 1.0231(12) 0.4204(7) 0.6279(6) 0.075(5) Uani 1 1 d U
C139 C 0.9694(12) 0.3145(7) 0.5076(6) 0.083(6) Uani 1 1 d U
H39K H 0.9811 0.3045 0.4802 0.125 Uiso 1 1 calc R
H39L H 0.9822 0.2947 0.5245 0.125 Uiso 1 1 calc R
H39M H 1.0036 0.3436 0.5231 0.125 Uiso 1 1 calc R
C140 C 0.8741(12) 0.3155(6) 0.4994(6) 0.069(5) 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'
O O 0.0106 0.0060 '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
O99 Sm1 O2 138.5(4) . .
O99 Sm1 O100 70.7(3) . .
O2 Sm1 O100 90.8(3) . .
O99 Sm1 O23 73.3(3) . .
O2 Sm1 O23 136.3(4) . .
O100 Sm1 O23 70.8(3) . .
O99 Sm1 O17 75.7(3) . .
O2 Sm1 O17 132.0(3) . .
O100 Sm1 O17 137.1(3) . .
O23 Sm1 O17 74.6(3) . .
O99 Sm1 O11 68.9(3) . .
O2 Sm1 O11 72.3(3) . .
O100 Sm1 O11 83.4(4) . .
O23 Sm1 O11 139.5(3) . .
O17 Sm1 O11 108.6(3) . .
O99 Sm1 O18 101.6(4) . .
O2 Sm1 O18 81.7(4) . .
O100 Sm1 O18 158.1(4) . .
O23 Sm1 O18 127.8(4) . .
O17 Sm1 O18 54.5(4) . .
O11 Sm1 O18 74.7(4) . .
O99 Sm1 O15 147.0(3) . .
O2 Sm1 O15 74.3(4) . .
O100 Sm1 O15 121.4(3) . .
O23 Sm1 O15 82.1(3) . .
O17 Sm1 O15 76.8(3) . .
O11 Sm1 O15 138.3(3) . .
O18 Sm1 O15 76.4(4) . .
O99 Sm1 O16 131.5(3) . .
O2 Sm1 O16 68.5(4) . .
O100 Sm1 O16 69.7(3) . .
O23 Sm1 O16 68.0(4) . .
O17 Sm1 O16 118.8(4) . .
O11 Sm1 O16 131.3(3) . .
O18 Sm1 O16 125.0(4) . .
O15 Sm1 O16 52.0(3) . .
O99 Sm1 C62 89.4(4) . .
O2 Sm1 C62 107.1(4) . .
O100 Sm1 C62 159.8(4) . .
O23 Sm1 C62 100.7(4) . .
O17 Sm1 C62 26.9(4) . .
O11 Sm1 C62 93.0(4) . .
O18 Sm1 C62 27.6(4) . .
O15 Sm1 C62 73.7(4) . .
O16 Sm1 C62 125.1(4) . .
O99 Sm1 C58 146.3(4) . .
O2 Sm1 C58 69.4(4) . .
O100 Sm1 C58 95.3(3) . .
O23 Sm1 C58 73.2(4) . .
O17 Sm1 C58 98.2(3) . .
O11 Sm1 C58 141.7(3) . .
O18 Sm1 C58 101.2(4) . .
O15 Sm1 C58 26.3(3) . .
O16 Sm1 C58 25.7(3) . .
C62 Sm1 C58 99.7(4) . .
O99 Sm1 Sm2 40.8(2) . .
O2 Sm1 Sm2 132.8(2) . .
O100 Sm1 Sm2 42.0(2) . .
O23 Sm1 Sm2 44.7(2) . .
O17 Sm1 Sm2 95.2(2) . .
O11 Sm1 Sm2 95.6(2) . .
O18 Sm1 Sm2 140.3(3) . .
O15 Sm1 Sm2 125.6(2) . .
O16 Sm1 Sm2 90.7(2) . .
C62 Sm1 Sm2 119.2(4) . .
C58 Sm1 Sm2 108.9(3) . .
O25 Sm2 O99 89.2(3) . .
O25 Sm2 O100 150.6(4) . .
O99 Sm2 O100 70.9(3) . .
O25 Sm2 O21 76.0(3) . .
O99 Sm2 O21 68.4(3) . .
O100 Sm2 O21 76.6(3) . .
O25 Sm2 O115 86.0(4) . .
O99 Sm2 O115 122.1(4) . .
O100 Sm2 O115 86.7(3) . .
O21 Sm2 O115 54.5(3) . .
O25 Sm2 O24 75.7(4) . .
O99 Sm2 O24 79.5(4) . .
O100 Sm2 O24 119.5(4) . .
O21 Sm2 O24 137.1(4) . .
O115 Sm2 O24 151.7(4) . .
O25 Sm2 O19 83.3(4) . .
O99 Sm2 O19 160.2(4) . .
O100 Sm2 O19 122.2(4) . .
O21 Sm2 O19 126.7(4) . .
O115 Sm2 O19 75.8(4) . .
O24 Sm2 O19 80.8(4) . .
O25 Sm2 O20 135.8(3) . .
O99 Sm2 O20 134.5(3) . .
O100 Sm2 O20 69.2(3) . .
O21 Sm2 O20 120.8(3) . .
O115 Sm2 O20 76.4(3) . .
O24 Sm2 O20 102.0(4) . .
O19 Sm2 O20 53.3(3) . .
O25 Sm2 O23 126.3(3) . .
O99 Sm2 O23 71.8(3) . .
O100 Sm2 O23 68.8(3) . .
O21 Sm2 O23 133.7(3) . .
O115 Sm2 O23 146.7(3) . .
O24 Sm2 O23 52.0(4) . .
O19 Sm2 O23 98.0(4) . .
O20 Sm2 O23 74.1(3) . .
O25 Sm2 C60 110.1(4) . .
O99 Sm2 C60 156.4(4) . .
O100 Sm2 C60 95.2(4) . .
O21 Sm2 C60 128.2(4) . .
O115 Sm2 C60 74.3(4) . .
O24 Sm2 C60 91.8(5) . .
O19 Sm2 C60 27.1(4) . .
O20 Sm2 C60 26.1(4) . .
O23 Sm2 C60 85.5(4) . .
O25 Sm2 C66 81.9(4) . .
O99 Sm2 C66 94.9(4) . .
O100 Sm2 C66 78.6(4) . .
O21 Sm2 C66 27.3(4) . .
O115 Sm2 C66 27.3(4) . .
O24 Sm2 C66 157.0(5) . .
O19 Sm2 C66 102.1(5) . .
O20 Sm2 C66 97.8(4) . .
O23 Sm2 C66 147.2(4) . .
C60 Sm2 C66 101.1(5) . .
O25 Sm2 C64 100.3(4) . .
O99 Sm2 C64 74.1(4) . .
O100 Sm2 C64 94.9(4) . .
O21 Sm2 C64 142.3(4) . .
O115 Sm2 C64 163.0(4) . .
O24 Sm2 C64 25.3(4) . .
O19 Sm2 C64 89.2(5) . .
O20 Sm2 C64 88.4(4) . .
O23 Sm2 C64 26.8(4) . .
C60 Sm2 C64 88.7(5) . .
C66 Sm2 C64 168.7(5) . .
O98 Sm3 O99 117.6(4) 2_656 .
O98 Sm3 O21 77.1(4) 2_656 .
O99 Sm3 O21 71.5(4) . .
O98 Sm3 O27 80.7(4) 2_656 .
O99 Sm3 O27 148.8(3) . .
O21 Sm3 O27 90.2(4) . .
O98 Sm3 O95 144.0(4) 2_656 .
O99 Sm3 O95 77.8(4) . .
O21 Sm3 O95 138.0(4) . .
O27 Sm3 O95 102.4(3) . .
O98 Sm3 O11 72.6(4) 2_656 .
O99 Sm3 O11 70.6(3) . .
O21 Sm3 O11 110.9(4) . .
O27 Sm3 O11 140.5(4) . .
O95 Sm3 O11 84.2(3) . .
O98 Sm3 O101 139.7(4) 2_656 .
O99 Sm3 O101 81.5(3) . .
O21 Sm3 O101 76.5(4) . .
O27 Sm3 O101 69.5(4) . .
O95 Sm3 O101 71.1(3) . .
O11 Sm3 O101 146.1(3) . .
O98 Sm3 O1 73.0(4) 2_656 .
O99 Sm3 O1 127.8(3) . .
O21 Sm3 O1 149.7(3) . .
O27 Sm3 O1 80.1(3) . .
O95 Sm3 O1 72.4(4) . .
O11 Sm3 O1 64.7(3) . .
O101 Sm3 O1 125.0(3) . .
O98 Sm3 Sm2 98.0(3) 2_656 .
O99 Sm3 Sm2 34.7(2) . .
O21 Sm3 Sm2 36.9(3) . .
O27 Sm3 Sm2 123.5(2) . .
O95 Sm3 Sm2 108.9(3) . .
O11 Sm3 Sm2 89.2(3) . .
O101 Sm3 Sm2 77.9(3) . .
O1 Sm3 Sm2 153.8(2) . .
O98 Sm3 Sm1 92.0(3) 2_656 .
O99 Sm3 Sm1 34.8(2) . .
O21 Sm3 Sm1 86.0(3) . .
O27 Sm3 Sm1 172.4(2) . .
O95 Sm3 Sm1 84.8(2) . .
O11 Sm3 Sm1 36.7(3) . .
O101 Sm3 Sm1 115.8(2) . .
O1 Sm3 Sm1 99.9(2) . .
Sm2 Sm3 Sm1 55.032(19) . .
O98 Sm3 Sm4 163.9(3) 2_656 .
O99 Sm3 Sm4 78.3(2) . .
O21 Sm3 Sm4 107.7(2) . .
O27 Sm3 Sm4 83.9(3) . .
O95 Sm3 Sm4 36.7(2) . .
O11 Sm3 Sm4 118.0(2) . .
O101 Sm3 Sm4 34.4(2) . .
O1 Sm3 Sm4 99.8(2) . .
Sm2 Sm3 Sm4 94.30(2) . .
Sm1 Sm3 Sm4 103.56(2) . .
O98 Sm3 Sm5 113.3(3) 2_656 .
O99 Sm3 Sm5 115.8(2) . .
O21 Sm3 Sm5 84.7(3) . .
O27 Sm3 Sm5 35.3(3) . .
O95 Sm3 Sm5 83.4(2) . .
O11 Sm3 Sm5 164.3(2) . .
O101 Sm3 Sm5 34.5(2) . .
O1 Sm3 Sm5 102.3(2) . .
Sm2 Sm3 Sm5 103.91(2) . .
Sm1 Sm3 Sm5 150.31(3) . .
Sm4 Sm3 Sm5 53.309(19) . .
O102 Sm4 O4 138.2(4) . .
O102 Sm4 O22 69.4(3) . .
O4 Sm4 O22 72.0(4) . .
O102 Sm4 O33 72.9(4) . .
O4 Sm4 O33 136.7(4) . .
O22 Sm4 O33 140.3(4) . .
O102 Sm4 O101 71.1(3) . .
O4 Sm4 O101 89.7(3) . .
O22 Sm4 O101 84.5(3) . .
O33 Sm4 O101 71.6(4) . .
O102 Sm4 O32 73.8(4) . .
O4 Sm4 O32 133.0(4) . .
O22 Sm4 O32 105.3(4) . .
O33 Sm4 O32 75.3(4) . .
O101 Sm4 O32 137.2(4) . .
O102 Sm4 O96 144.4(4) . .
O4 Sm4 O96 77.3(4) . .
O22 Sm4 O96 139.4(4) . .
O33 Sm4 O96 80.2(4) . .
O101 Sm4 O96 121.7(4) . .
O32 Sm4 O96 77.2(4) . .
O102 Sm4 O31 105.9(4) . .
O4 Sm4 O31 81.4(4) . .
O22 Sm4 O31 78.4(4) . .
O33 Sm4 O31 124.7(4) . .
O101 Sm4 O31 162.6(4) . .
O32 Sm4 O31 53.1(4) . .
O96 Sm4 O31 71.1(4) . .
O102 Sm4 O95 131.1(3) . .
O4 Sm4 O95 68.2(4) . .
O22 Sm4 O95 131.5(3) . .
O33 Sm4 O95 68.7(4) . .
O101 Sm4 O95 68.9(3) . .
O32 Sm4 O95 121.9(4) . .
O96 Sm4 O95 53.4(3) . .
O31 Sm4 O95 120.5(4) . .
O102 Sm4 C74 89.1(5) . .
O4 Sm4 C74 107.2(6) . .
O22 Sm4 C74 90.9(5) . .
O33 Sm4 C74 100.9(6) . .
O101 Sm4 C74 160.1(5) . .
O32 Sm4 C74 26.9(5) . .
O96 Sm4 C74 73.3(5) . .
O31 Sm4 C74 26.2(5) . .
O95 Sm4 C74 126.5(5) . .
O102 Sm4 C72 145.5(5) . .
O4 Sm4 C72 70.1(5) . .
O22 Sm4 C72 142.1(5) . .
O33 Sm4 C72 72.8(5) . .
O101 Sm4 C72 94.4(6) . .
O32 Sm4 C72 101.0(6) . .
O96 Sm4 C72 27.7(5) . .
O31 Sm4 C72 96.7(6) . .
O95 Sm4 C72 25.7(5) . .
C74 Sm4 C72 101.0(7) . .
O102 Sm4 Sm5 40.6(2) . .
O4 Sm4 Sm5 131.9(2) . .
O22 Sm4 Sm5 96.0(2) . .
O33 Sm4 Sm5 45.3(3) . .
O101 Sm4 Sm5 42.2(2) . .
O32 Sm4 Sm5 95.0(3) . .
O96 Sm4 Sm5 124.4(3) . .
O31 Sm4 Sm5 143.2(3) . .
O95 Sm4 Sm5 90.5(2) . .
C74 Sm4 Sm5 119.6(5) . .
C72 Sm4 Sm5 108.4(5) . .
O35 Sm5 O102 89.6(4) . .
O35 Sm5 O30 74.5(3) . .
O102 Sm5 O30 69.9(3) . .
O35 Sm5 O101 149.8(4) . .
O102 Sm5 O101 70.9(4) . .
O30 Sm5 O101 77.1(3) . .
O35 Sm5 O34 76.2(4) . .
O102 Sm5 O34 80.3(4) . .
O30 Sm5 O34 137.9(4) . .
O101 Sm5 O34 120.8(4) . .
O35 Sm5 O28 84.3(4) . .
O102 Sm5 O28 160.2(4) . .
O30 Sm5 O28 125.8(4) . .
O101 Sm5 O28 121.4(4) . .
O34 Sm5 O28 79.9(5) . .
O35 Sm5 O27 138.4(4) . .
O102 Sm5 O27 131.3(3) . .
O30 Sm5 O27 121.4(3) . .
O101 Sm5 O27 67.2(3) . .
O34 Sm5 O27 100.6(4) . .
O28 Sm5 O27 54.7(4) . .
O35 Sm5 O29 86.2(4) . .
O102 Sm5 O29 122.4(4) . .
O30 Sm5 O29 53.7(3) . .
O101 Sm5 O29 85.3(4) . .
O34 Sm5 O29 151.4(4) . .
O28 Sm5 O29 76.1(4) . .
O27 Sm5 O29 77.8(4) . .
O35 Sm5 O33 126.9(3) . .
O102 Sm5 O33 70.3(3) . .
O30 Sm5 O33 134.0(3) . .
O101 Sm5 O33 68.9(3) . .
O34 Sm5 O33 52.8(4) . .
O28 Sm5 O33 98.5(4) . .
O27 Sm5 O33 72.4(3) . .
O29 Sm5 O33 146.2(4) . .
O35 Sm5 C78 81.7(4) . .
O102 Sm5 C78 96.4(4) . .
O30 Sm5 C78 27.7(4) . .
O101 Sm5 C78 77.9(4) . .
O34 Sm5 C78 157.7(4) . .
O28 Sm5 C78 101.3(5) . .
O27 Sm5 C78 98.0(4) . .
O29 Sm5 C78 26.2(4) . .
O33 Sm5 C78 146.7(4) . .
O35 Sm5 C70 110.0(5) . .
O102 Sm5 C70 157.2(5) . .
O30 Sm5 C70 125.4(4) . .
O101 Sm5 C70 94.8(5) . .
O34 Sm5 C70 92.9(5) . .
O28 Sm5 C70 26.6(4) . .
O27 Sm5 C70 28.5(4) . .
O29 Sm5 C70 72.0(5) . .
O33 Sm5 C70 88.3(5) . .
C78 Sm5 C70 97.7(5) . .
O35 Sm5 C76 102.2(4) . .
O102 Sm5 C76 74.4(4) . .
O30 Sm5 C76 144.2(4) . .
O101 Sm5 C76 94.7(4) . .
O34 Sm5 C76 26.7(4) . .
O28 Sm5 C76 88.4(5) . .
O27 Sm5 C76 85.3(4) . .
O29 Sm5 C76 161.6(5) . .
O33 Sm5 C76 26.0(4) . .
C78 Sm5 C76 169.9(5) . .
C70 Sm5 C76 89.7(5) . .
O26 Sm6 O30 79.1(4) . .
O26 Sm6 O39 77.8(4) . .
O30 Sm6 O39 91.2(3) . .
O26 Sm6 O102 117.9(4) . .
O30 Sm6 O102 70.7(3) . .
O39 Sm6 O102 151.6(3) . .
O26 Sm6 O37 145.7(5) . .
O30 Sm6 O37 133.9(4) . .
O39 Sm6 O37 105.7(4) . .
O102 Sm6 O37 75.2(4) . .
O26 Sm6 O103 138.9(4) . .
O30 Sm6 O103 74.3(3) . .
O39 Sm6 O103 72.2(3) . .
O102 Sm6 O103 81.8(3) . .
O37 Sm6 O103 71.0(4) . .
O26 Sm6 O22 73.6(4) . .
O30 Sm6 O22 110.4(3) . .
O39 Sm6 O22 139.6(3) . .
O102 Sm6 O22 68.6(3) . .
O37 Sm6 O22 83.9(4) . .
O103 Sm6 O22 145.3(3) . .
O26 Sm6 O3 72.4(4) . .
O30 Sm6 O3 151.2(4) . .
O39 Sm6 O3 78.8(4) . .
O102 Sm6 O3 127.1(4) . .
O37 Sm6 O3 74.9(5) . .
O103 Sm6 O3 126.2(4) . .
O22 Sm6 O3 65.7(4) . .
O26 Sm6 Sm5 99.3(3) . .
O30 Sm6 Sm5 36.0(2) . .
O39 Sm6 Sm5 124.6(2) . .
O102 Sm6 Sm5 34.7(2) . .
O37 Sm6 Sm5 105.6(4) . .
O103 Sm6 Sm5 76.5(2) . .
O22 Sm6 Sm5 88.1(2) . .
O3 Sm6 Sm5 153.8(3) . .
O26 Sm6 Sm4 92.3(3) . .
O30 Sm6 Sm4 85.1(2) . .
O39 Sm6 Sm4 169.9(3) . .
O102 Sm6 Sm4 34.1(2) . .
O37 Sm6 Sm4 83.5(3) . .
O103 Sm6 Sm4 115.6(2) . .
O22 Sm6 Sm4 35.6(2) . .
O3 Sm6 Sm4 100.0(3) . .
Sm5 Sm6 Sm4 54.70(2) . .
O26 Sm6 Sm7 163.2(3) . .
O30 Sm6 Sm7 105.6(2) . .
O39 Sm6 Sm7 86.0(3) . .
O102 Sm6 Sm7 78.6(2) . .
O37 Sm6 Sm7 36.5(3) . .
O103 Sm6 Sm7 34.7(2) . .
O22 Sm6 Sm7 118.1(2) . .
O3 Sm6 Sm7 100.6(3) . .
Sm5 Sm6 Sm7 93.25(3) . .
Sm4 Sm6 Sm7 104.05(3) . .
O26 Sm6 Sm8 111.7(3) . .
O30 Sm6 Sm8 84.7(2) . .
O39 Sm6 Sm8 36.5(3) . .
O102 Sm6 Sm8 117.7(2) . .
O37 Sm6 Sm8 84.6(3) . .
O103 Sm6 Sm8 36.0(2) . .
O22 Sm6 Sm8 164.8(2) . .
O3 Sm6 Sm8 101.6(3) . .
Sm5 Sm6 Sm8 104.51(3) . .
Sm4 Sm6 Sm8 151.59(3) . .
Sm7 Sm6 Sm8 53.892(19) . .
O6 Sm7 O116 72.3(4) . .
O6 Sm7 O42 132.0(4) . .
O116 Sm7 O42 101.8(5) . .
O6 Sm7 O103 87.0(4) . .
O116 Sm7 O103 85.2(4) . .
O42 Sm7 O103 140.8(4) . .
O6 Sm7 O38 78.8(5) . .
O116 Sm7 O38 139.7(4) . .
O42 Sm7 O38 77.4(4) . .
O103 Sm7 O38 121.1(4) . .
O6 Sm7 O119 136.4(4) . .
O116 Sm7 O119 68.6(4) . .
O42 Sm7 O119 75.4(4) . .
O103 Sm7 O119 71.5(3) . .
O38 Sm7 O119 144.7(4) . .
O6 Sm7 O41 79.0(4) . .
O116 Sm7 O41 75.5(4) . .
O42 Sm7 O41 54.1(5) . .
O103 Sm7 O41 158.9(4) . .
O38 Sm7 O41 71.8(4) . .
O119 Sm7 O41 108.3(4) . .
O6 Sm7 O37 67.6(4) . .
O116 Sm7 O37 133.2(4) . .
O42 Sm7 O37 122.8(5) . .
O103 Sm7 O37 69.8(4) . .
O38 Sm7 O37 51.9(4) . .
O119 Sm7 O37 132.2(4) . .
O41 Sm7 O37 117.9(4) . .
O6 Sm7 O43 136.3(4) . .
O116 Sm7 O43 139.8(4) . .
O42 Sm7 O43 78.8(5) . .
O103 Sm7 O43 71.9(3) . .
O38 Sm7 O43 80.2(4) . .
O119 Sm7 O43 72.9(4) . .
O41 Sm7 O43 128.8(4) . .
O37 Sm7 O43 69.2(4) . .
O6 Sm7 C84 105.2(7) . .
O116 Sm7 C84 87.3(7) . .
O42 Sm7 C84 27.7(7) . .
O103 Sm7 C84 162.9(7) . .
O38 Sm7 C84 73.7(7) . .
O119 Sm7 C84 91.5(7) . .
O41 Sm7 C84 26.5(6) . .
O37 Sm7 C84 125.6(7) . .
O43 Sm7 C84 105.0(7) . .
O6 Sm7 C80 72.3(5) . .
O116 Sm7 C80 144.5(5) . .
O42 Sm7 C80 100.1(5) . .
O103 Sm7 C80 95.1(4) . .
O38 Sm7 C80 26.2(4) . .
O119 Sm7 C80 144.8(4) . .
O41 Sm7 C80 95.6(5) . .
O37 Sm7 C80 25.7(4) . .
O43 Sm7 C80 72.0(5) . .
C84 Sm7 C80 99.9(7) . .
O6 Sm7 Sm8 129.9(3) . .
O116 Sm7 Sm8 95.7(3) . .
O42 Sm7 Sm8 97.8(3) . .
O103 Sm7 Sm8 43.0(2) . .
O38 Sm7 Sm8 124.4(3) . .
O119 Sm7 Sm8 40.3(2) . .
O41 Sm7 Sm8 146.4(3) . .
O37 Sm7 Sm8 91.9(3) . .
O43 Sm7 Sm8 45.3(2) . .
C84 Sm7 Sm8 123.0(7) . .
C80 Sm7 Sm8 108.6(4) . .
O119 Sm8 O55 86.9(3) . .
O119 Sm8 O46 66.8(3) . .
O55 Sm8 O46 74.0(3) . .
O119 Sm8 O103 72.1(3) . .
O55 Sm8 O103 148.5(3) . .
O46 Sm8 O103 76.1(3) . .
O119 Sm8 O45 120.5(4) . .
O55 Sm8 O45 85.4(4) . .
O46 Sm8 O45 54.4(4) . .
O103 Sm8 O45 85.5(4) . .
O119 Sm8 O39 134.9(3) . .
O55 Sm8 O39 137.5(4) . .
O46 Sm8 O39 123.5(3) . .
O103 Sm8 O39 69.5(4) . .
O45 Sm8 O39 79.0(4) . .
O119 Sm8 O40 160.7(4) . .
O55 Sm8 O40 84.8(4) . .
O46 Sm8 O40 126.8(4) . .
O103 Sm8 O40 121.9(3) . .
O45 Sm8 O40 76.1(4) . .
O39 Sm8 O40 53.2(4) . .
O119 Sm8 O44 81.9(4) . .
O55 Sm8 O44 76.7(4) . .
O46 Sm8 O44 137.8(4) . .
O103 Sm8 O44 121.4(4) . .
O45 Sm8 O44 150.7(4) . .
O39 Sm8 O44 98.6(4) . .
O40 Sm8 O44 79.2(4) . .
O119 Sm8 O43 73.4(4) . .
O55 Sm8 O43 126.9(3) . .
O46 Sm8 O43 133.8(4) . .
O103 Sm8 O43 70.0(3) . .
O45 Sm8 O43 147.0(4) . .
O39 Sm8 O43 72.0(4) . .
O40 Sm8 O43 97.9(4) . .
O44 Sm8 O43 52.3(4) . .
O119 Sm8 C88 95.8(4) . .
O55 Sm8 C88 80.9(4) . .
O46 Sm8 C88 29.7(4) . .
O103 Sm8 C88 78.3(3) . .
O45 Sm8 C88 24.8(4) . .
O39 Sm8 C88 98.6(4) . .
O40 Sm8 C88 100.0(4) . .
O44 Sm8 C88 157.6(4) . .
O43 Sm8 C88 148.2(4) . .
O119 Sm8 C86 156.9(4) . .
O55 Sm8 C86 111.4(4) . .
O46 Sm8 C86 130.6(5) . .
O103 Sm8 C86 95.7(4) . .
O45 Sm8 C86 76.6(5) . .
O39 Sm8 C86 26.5(4) . .
O40 Sm8 C86 26.7(4) . .
O44 Sm8 C86 88.4(5) . .
O43 Sm8 C86 84.0(5) . .
C88 Sm8 C86 100.9(5) . .
O119 Sm8 C90 75.4(4) . .
O55 Sm8 C90 100.8(4) . .
O46 Sm8 C90 142.0(4) . .
O103 Sm8 C90 96.4(4) . .
O45 Sm8 C90 163.5(5) . .
O39 Sm8 C90 86.3(4) . .
O40 Sm8 C90 89.1(5) . .
O44 Sm8 C90 25.3(4) . .
O43 Sm8 C90 27.1(4) . .
C88 Sm8 C90 170.9(5) . .
C86 Sm8 C90 86.9(5) . .
O46 Sm9 O119 70.6(4) . .
O46 Sm9 O49 91.7(4) . .
O119 Sm9 O49 150.3(4) . .
O46 Sm9 O36 76.1(4) . .
O119 Sm9 O36 116.7(4) . .
O49 Sm9 O36 79.8(4) . .
O46 Sm9 O47 136.2(4) . .
O119 Sm9 O47 76.8(4) . .
O49 Sm9 O47 103.4(4) . .
O36 Sm9 O47 146.5(4) . .
O46 Sm9 O116 110.5(4) . .
O119 Sm9 O116 70.5(4) . .
O49 Sm9 O116 139.1(4) . .
O36 Sm9 O116 73.4(4) . .
O47 Sm9 O116 84.2(4) . .
O46 Sm9 O105 76.8(4) . .
O119 Sm9 O105 81.1(4) . .
O49 Sm9 O105 71.5(3) . .
O36 Sm9 O105 139.5(3) . .
O47 Sm9 O105 69.8(3) . .
O116 Sm9 O105 145.3(4) . .
O46 Sm9 O5 151.6(4) . .
O119 Sm9 O5 127.9(4) . .
O49 Sm9 O5 78.4(4) . .
O36 Sm9 O5 76.0(4) . .
O47 Sm9 O5 72.1(4) . .
O116 Sm9 O5 65.7(4) . .
O105 Sm9 O5 123.3(4) . .
O46 Sm9 Sm8 36.8(3) . .
O119 Sm9 Sm8 33.9(2) . .
O49 Sm9 Sm8 125.3(3) . .
O36 Sm9 Sm8 97.1(3) . .
O47 Sm9 Sm8 107.1(3) . .
O116 Sm9 Sm8 88.7(3) . .
O105 Sm9 Sm8 77.9(3) . .
O5 Sm9 Sm8 154.4(3) . .
O46 Sm9 Sm7 85.6(3) . .
O119 Sm9 Sm7 36.0(3) . .
O49 Sm9 Sm7 170.3(2) . .
O36 Sm9 Sm7 90.6(3) . .
O47 Sm9 Sm7 84.9(3) . .
O116 Sm9 Sm7 35.5(3) . .
O105 Sm9 Sm7 116.7(3) . .
O5 Sm9 Sm7 99.7(3) . .
Sm8 Sm9 Sm7 55.19(2) . .
O46 Sm9 Sm11 85.6(3) . .
O119 Sm9 Sm11 116.4(3) . .
O49 Sm9 Sm11 36.2(2) . .
O36 Sm9 Sm11 112.7(3) . .
O47 Sm9 Sm11 83.4(3) . .
O116 Sm9 Sm11 163.9(3) . .
O105 Sm9 Sm11 35.5(2) . .
O5 Sm9 Sm11 100.5(3) . .
Sm8 Sm9 Sm11 104.86(2) . .
Sm7 Sm9 Sm11 152.19(3) . .
O46 Sm9 Sm10 106.9(3) . .
O119 Sm9 Sm10 78.1(2) . .
O49 Sm9 Sm10 85.0(2) . .
O36 Sm9 Sm10 164.6(3) . .
O47 Sm9 Sm10 36.4(3) . .
O116 Sm9 Sm10 118.1(3) . .
O105 Sm9 Sm10 33.4(2) . .
O5 Sm9 Sm10 98.7(3) . .
Sm8 Sm9 Sm10 93.57(2) . .
Sm7 Sm9 Sm10 104.65(3) . .
Sm11 Sm9 Sm10 53.427(18) . .
O8 Sm10 O105 88.4(4) . .
O8 Sm10 O51 135.1(3) . .
O105 Sm10 O51 136.5(4) . .
O8 Sm10 O106 136.9(4) . .
O105 Sm10 O106 70.8(3) . .
O51 Sm10 O106 74.5(3) . .
O8 Sm10 O53 135.7(4) . .
O105 Sm10 O53 71.0(3) . .
O51 Sm10 O53 74.6(4) . .
O106 Sm10 O53 73.2(3) . .
O8 Sm10 O56 71.5(3) . .
O105 Sm10 O56 82.6(3) . .
O51 Sm10 O56 108.2(3) . .
O106 Sm10 O56 68.8(4) . .
O53 Sm10 O56 139.2(3) . .
O8 Sm10 O52 84.1(4) . .
O105 Sm10 O52 155.7(4) . .
O51 Sm10 O52 55.2(4) . .
O106 Sm10 O52 99.6(4) . .
O53 Sm10 O52 128.9(4) . .
O56 Sm10 O52 73.1(4) . .
O8 Sm10 O48 77.1(4) . .
O105 Sm10 O48 120.1(3) . .
O51 Sm10 O48 78.3(3) . .
O106 Sm10 O48 146.0(4) . .
O53 Sm10 O48 80.2(4) . .
O56 Sm10 O48 140.6(4) . .
O52 Sm10 O48 80.7(4) . .
O8 Sm10 O47 68.7(4) . .
O105 Sm10 O47 68.8(3) . .
O51 Sm10 O47 120.1(3) . .
O106 Sm10 O47 130.3(4) . .
O53 Sm10 O47 67.3(4) . .
O56 Sm10 O47 130.9(3) . .
O52 Sm10 O47 128.4(4) . .
O48 Sm10 O47 51.6(3) . .
O8 Sm10 C102 111.1(5) . .
O105 Sm10 C102 155.6(5) . .
O51 Sm10 C102 27.1(4) . .
O106 Sm10 C102 84.8(5) . .
O53 Sm10 C102 101.6(5) . .
O56 Sm10 C102 89.6(4) . .
O52 Sm10 C102 28.2(5) . .
O48 Sm10 C102 80.0(4) . .
O47 Sm10 C102 131.1(4) . .
O8 Sm10 C92 68.6(4) . .
O105 Sm10 C92 94.5(4) . .
O51 Sm10 C92 101.0(4) . .
O106 Sm10 C92 147.2(4) . .
O53 Sm10 C92 74.3(4) . .
O56 Sm10 C92 140.1(4) . .
O52 Sm10 C92 104.1(4) . .
O48 Sm10 C92 26.1(4) . .
O47 Sm10 C92 25.7(4) . .
C102 Sm10 C92 106.1(5) . .
O8 Sm10 Sm11 130.5(3) . .
O105 Sm10 Sm11 42.2(3) . .
O51 Sm10 Sm11 94.4(2) . .
O106 Sm10 Sm11 40.6(3) . .
O53 Sm10 Sm11 44.9(2) . .
O56 Sm10 Sm11 94.9(2) . .
O52 Sm10 Sm11 138.5(3) . .
O48 Sm10 Sm11 123.9(3) . .
O47 Sm10 Sm11 89.8(3) . .
C102 Sm10 Sm11 116.2(4) . .
C92 Sm10 Sm11 109.5(3) . .
O59 Sm11 O106 87.7(4) . .
O59 Sm11 O58 74.1(4) . .
O106 Sm11 O58 69.8(4) . .
O59 Sm11 O105 148.7(3) . .
O106 Sm11 O105 70.6(3) . .
O58 Sm11 O105 77.3(3) . .
O59 Sm11 O54 76.0(4) . .
O106 Sm11 O54 81.8(4) . .
O58 Sm11 O54 139.1(4) . .
O105 Sm11 O54 120.8(3) . .
O59 Sm11 O50 85.3(3) . .
O106 Sm11 O50 161.3(4) . .
O58 Sm11 O50 124.3(4) . .
O105 Sm11 O50 122.0(3) . .
O54 Sm11 O50 79.7(4) . .
O59 Sm11 O57 85.8(4) . .
O106 Sm11 O57 120.7(4) . .
O58 Sm11 O57 51.8(4) . .
O105 Sm11 O57 86.4(4) . .
O54 Sm11 O57 150.6(4) . .
O50 Sm11 O57 76.0(4) . .
O59 Sm11 O49 137.4(4) . .
O106 Sm11 O49 134.2(4) . .
O58 Sm11 O49 121.8(3) . .
O105 Sm11 O49 70.0(4) . .
O54 Sm11 O49 99.2(4) . .
O50 Sm11 O49 52.6(3) . .
O57 Sm11 O49 78.9(4) . .
O59 Sm11 O53 127.0(3) . .
O106 Sm11 O53 71.9(3) . .
O58 Sm11 O53 135.0(4) . .
O105 Sm11 O53 68.3(3) . .
O54 Sm11 O53 53.4(3) . .
O50 Sm11 O53 98.8(4) . .
O57 Sm11 O53 146.8(3) . .
O49 Sm11 O53 72.5(4) . .
O59 Sm11 C94 110.6(5) . .
O106 Sm11 C94 158.3(4) . .
O58 Sm11 C94 125.3(4) . .
O105 Sm11 C94 96.2(4) . .
O54 Sm11 C94 91.1(4) . .
O50 Sm11 C94 25.8(4) . .
O57 Sm11 C94 73.8(4) . .
O49 Sm11 C94 26.9(4) . .
O53 Sm11 C94 87.4(4) . .
O59 Sm11 C100 101.6(4) . .
O106 Sm11 C100 76.3(4) . .
O58 Sm11 C100 145.9(4) . .
O105 Sm11 C100 95.0(4) . .
O54 Sm11 C100 26.5(4) . .
O50 Sm11 C100 88.1(4) . .
O57 Sm11 C100 162.0(4) . .
O49 Sm11 C100 84.7(4) . .
O53 Sm11 C100 27.0(4) . .
C94 Sm11 C100 88.2(5) . .
O59 Sm11 C98 81.3(4) . .
O106 Sm11 C98 95.2(4) . .
O58 Sm11 C98 26.4(3) . .
O105 Sm11 C98 78.7(3) . .
O54 Sm11 C98 157.1(4) . .
O50 Sm11 C98 100.8(4) . .
O57 Sm11 C98 25.6(3) . .
O49 Sm11 C98 99.0(4) . .
O53 Sm11 C98 146.9(4) . .
C94 Sm11 C98 99.0(4) . .
C100 Sm11 C98 170.8(4) . .
O117 Sm12 O106 119.0(4) . .
O117 Sm12 O58 77.1(4) . .
O106 Sm12 O58 70.8(3) . .
O117 Sm12 O63 147.1(4) . .
O106 Sm12 O63 75.1(4) . .
O58 Sm12 O63 134.9(4) . .
O117 Sm12 O61 78.0(3) . .
O106 Sm12 O61 150.7(3) . .
O58 Sm12 O61 92.4(4) . .
O63 Sm12 O61 103.8(3) . .
O117 Sm12 O56 75.0(4) . .
O106 Sm12 O56 70.2(4) . .
O58 Sm12 O56 110.5(3) . .
O63 Sm12 O56 83.8(3) . .
O61 Sm12 O56 139.1(3) . .
O117 Sm12 O107 137.3(3) . .
O106 Sm12 O107 81.5(3) . .
O58 Sm12 O107 75.8(4) . .
O63 Sm12 O107 70.6(3) . .
O61 Sm12 O107 71.0(3) . .
O56 Sm12 O107 146.0(3) . .
O117 Sm12 O7 72.8(4) . .
O106 Sm12 O7 129.3(4) . .
O58 Sm12 O7 149.5(4) . .
O63 Sm12 O7 75.7(4) . .
O61 Sm12 O7 76.7(3) . .
O56 Sm12 O7 66.3(3) . .
O107 Sm12 O7 125.0(3) . .
O117 Sm12 Sm11 98.4(3) . .
O106 Sm12 Sm11 34.5(2) . .
O58 Sm12 Sm11 36.4(2) . .
O63 Sm12 Sm11 106.1(3) . .
O61 Sm12 Sm11 125.8(2) . .
O56 Sm12 Sm11 88.4(2) . .
O107 Sm12 Sm11 77.9(2) . .
O7 Sm12 Sm11 154.5(2) . .
O117 Sm12 Sm10 93.9(3) . .
O106 Sm12 Sm10 34.9(3) . .
O58 Sm12 Sm10 85.6(3) . .
O63 Sm12 Sm10 82.9(2) . .
O61 Sm12 Sm10 172.0(2) . .
O56 Sm12 Sm10 36.2(3) . .
O107 Sm12 Sm10 116.0(2) . .
O7 Sm12 Sm10 101.1(2) . .
Sm11 Sm12 Sm10 54.776(19) . .
O117 Sm12 Sm14 110.8(3) . .
O106 Sm12 Sm14 116.6(3) . .
O58 Sm12 Sm14 85.8(3) . .
O63 Sm12 Sm14 83.8(2) . .
O61 Sm12 Sm14 36.0(2) . .
O56 Sm12 Sm14 163.6(2) . .
O107 Sm12 Sm14 35.2(2) . .
O7 Sm12 Sm14 100.2(2) . .
Sm11 Sm12 Sm14 105.32(2) . .
Sm10 Sm12 Sm14 151.19(3) . .
O117 Sm12 Sm13 163.1(3) . .
O106 Sm12 Sm13 76.9(3) . .
O58 Sm12 Sm13 105.4(3) . .
O63 Sm12 Sm13 37.1(2) . .
O61 Sm12 Sm13 85.1(2) . .
O56 Sm12 Sm13 118.3(2) . .
O107 Sm12 Sm13 33.6(2) . .
O7 Sm12 Sm13 102.0(2) . .
Sm11 Sm12 Sm13 92.63(2) . .
Sm10 Sm12 Sm13 102.94(2) . .
Sm14 Sm12 Sm13 53.455(18) . .
O10 Sm13 O114 72.0(4) . .
O10 Sm13 O107 88.8(3) . .
O114 Sm13 O107 85.4(4) . .
O10 Sm13 O108 137.4(4) . .
O114 Sm13 O108 69.1(3) . .
O107 Sm13 O108 71.5(3) . .
O10 Sm13 O69 131.6(4) . .
O114 Sm13 O69 103.2(4) . .
O107 Sm13 O69 139.6(3) . .
O108 Sm13 O69 74.9(3) . .
O10 Sm13 O68 137.5(4) . .
O114 Sm13 O68 139.0(3) . .
O107 Sm13 O68 71.0(3) . .
O108 Sm13 O68 71.8(3) . .
O69 Sm13 O68 77.6(4) . .
O10 Sm13 O64 79.3(4) . .
O114 Sm13 O64 141.1(3) . .
O107 Sm13 O64 120.2(3) . .
O108 Sm13 O64 143.3(3) . .
O69 Sm13 O64 76.9(4) . .
O68 Sm13 O64 79.6(4) . .
O10 Sm13 O70 76.1(4) . .
O114 Sm13 O70 74.6(4) . .
O107 Sm13 O70 157.8(4) . .
O108 Sm13 O70 108.9(4) . .
O69 Sm13 O70 56.9(4) . .
O68 Sm13 O70 130.9(4) . .
O64 Sm13 O70 73.4(4) . .
O10 Sm13 O63 68.8(3) . .
O114 Sm13 O63 132.6(3) . .
O107 Sm13 O63 68.3(3) . .
O108 Sm13 O63 130.7(3) . .
O69 Sm13 O63 122.6(4) . .
O68 Sm13 O63 69.0(3) . .
O64 Sm13 O63 52.6(3) . .
O70 Sm13 O63 119.1(4) . .
O10 Sm13 C114 104.2(5) . .
O114 Sm13 C114 89.2(5) . .
O107 Sm13 C114 163.6(5) . .
O108 Sm13 C114 92.1(5) . .
O69 Sm13 C114 28.1(5) . .
O68 Sm13 C114 104.1(5) . .
O64 Sm13 C114 72.9(5) . .
O70 Sm13 C114 28.8(5) . .
O63 Sm13 C114 125.5(4) . .
O10 Sm13 C104 73.9(4) . .
O114 Sm13 C104 145.9(4) . .
O107 Sm13 C104 95.3(4) . .
O108 Sm13 C104 143.2(4) . .
O69 Sm13 C104 98.2(4) . .
O68 Sm13 C104 71.4(4) . .
O64 Sm13 C104 25.0(4) . .
O70 Sm13 C104 96.0(4) . .
O63 Sm13 C104 27.7(3) . .
C114 Sm13 C104 97.9(5) . .
O10 Sm13 Sm14 131.1(3) . .
O114 Sm13 Sm14 96.3(2) . .
O107 Sm13 Sm14 42.3(2) . .
O108 Sm13 Sm14 40.9(2) . .
O69 Sm13 Sm14 97.2(3) . .
O68 Sm13 Sm14 44.1(3) . .
O64 Sm13 Sm14 122.5(2) . .
O70 Sm13 Sm14 148.0(3) . .
O63 Sm13 Sm14 89.9(2) . .
C114 Sm13 Sm14 123.4(5) . .
C104 Sm13 Sm14 107.1(3) . .
O81 Sm14 O108 88.5(4) . .
O81 Sm14 O107 149.8(4) . .
O108 Sm14 O107 71.4(3) . .
O81 Sm14 O62 83.5(4) . .
O108 Sm14 O62 160.7(4) . .
O107 Sm14 O62 122.1(4) . .
O81 Sm14 O65 85.9(4) . .
O108 Sm14 O65 120.7(4) . .
O107 Sm14 O65 85.4(4) . .
O62 Sm14 O65 76.3(5) . .
O81 Sm14 O66 75.9(4) . .
O108 Sm14 O66 68.8(3) . .
O107 Sm14 O66 75.8(3) . .
O62 Sm14 O66 125.4(4) . .
O65 Sm14 O66 52.5(4) . .
O81 Sm14 O67 76.5(4) . .
O108 Sm14 O67 83.2(4) . .
O107 Sm14 O67 121.4(3) . .
O62 Sm14 O67 77.9(4) . .
O65 Sm14 O67 150.1(4) . .
O66 Sm14 O67 140.8(4) . .
O81 Sm14 O61 136.4(3) . .
O108 Sm14 O61 134.6(3) . .
O107 Sm14 O61 69.1(3) . .
O62 Sm14 O61 53.5(3) . .
O65 Sm14 O61 77.6(4) . .
O66 Sm14 O61 120.4(3) . .
O67 Sm14 O61 98.7(4) . .
O81 Sm14 O68 126.2(4) . .
O108 Sm14 O68 71.3(4) . .
O107 Sm14 O68 69.2(3) . .
O62 Sm14 O68 99.5(4) . .
O65 Sm14 O68 147.3(3) . .
O66 Sm14 O68 133.4(4) . .
O67 Sm14 O68 52.6(3) . .
O61 Sm14 O68 74.3(3) . .
O81 Sm14 C108 108.9(5) . .
O108 Sm14 C108 160.0(5) . .
O107 Sm14 C108 95.7(5) . .
O62 Sm14 C108 26.5(5) . .
O65 Sm14 C108 71.7(5) . .
O66 Sm14 C108 123.9(5) . .
O67 Sm14 C108 91.2(5) . .
O61 Sm14 C108 27.5(4) . .
O68 Sm14 C108 90.0(5) . .
O81 Sm14 C112 81.6(4) . .
O108 Sm14 C112 94.1(4) . .
O107 Sm14 C112 77.7(4) . .
O62 Sm14 C112 102.0(4) . .
O65 Sm14 C112 26.7(4) . .
O66 Sm14 C112 25.9(3) . .
O67 Sm14 C112 158.0(4) . .
O61 Sm14 C112 98.6(4) . .
O68 Sm14 C112 146.6(4) . .
C108 Sm14 C112 98.0(5) . .
O81 Sm14 C110 101.1(4) . .
O108 Sm14 C110 73.9(5) . .
O107 Sm14 C110 94.8(4) . .
O62 Sm14 C110 90.5(5) . .
O65 Sm14 C110 164.4(5) . .
O66 Sm14 C110 142.6(5) . .
O67 Sm14 C110 26.6(4) . .
O61 Sm14 C110 87.9(4) . .
O68 Sm14 C110 26.1(4) . .
C108 Sm14 C110 92.7(6) . .
C112 Sm14 C110 167.5(5) . .
O60 Sm15 O73 79.4(3) . .
O60 Sm15 O108 117.7(4) . .
O73 Sm15 O108 151.9(3) . .
O60 Sm15 O66 77.1(4) . .
O73 Sm15 O66 92.4(3) . .
O108 Sm15 O66 71.9(3) . .
O60 Sm15 O71 145.0(3) . .
O73 Sm15 O71 101.9(3) . .
O108 Sm15 O71 77.1(3) . .
O66 Sm15 O71 137.1(3) . .
O60 Sm15 O114 72.6(4) . .
O73 Sm15 O114 138.4(4) . .
O108 Sm15 O114 69.7(4) . .
O66 Sm15 O114 110.1(3) . .
O71 Sm15 O114 85.2(3) . .
O60 Sm15 O109 139.0(3) . .
O73 Sm15 O109 72.0(3) . .
O108 Sm15 O109 81.4(3) . .
O66 Sm15 O109 75.4(3) . .
O71 Sm15 O109 71.2(3) . .
O114 Sm15 O109 146.2(3) . .
O60 Sm15 O9 75.2(4) . .
O73 Sm15 O9 77.5(4) . .
O108 Sm15 O9 126.7(4) . .
O66 Sm15 O9 151.8(4) . .
O71 Sm15 O9 71.1(4) . .
O114 Sm15 O9 66.0(4) . .
O109 Sm15 O9 124.4(3) . .
O60 Sm15 Sm14 98.7(3) . .
O73 Sm15 Sm14 126.3(2) . .
O108 Sm15 Sm14 34.7(2) . .
O66 Sm15 Sm14 37.2(2) . .
O71 Sm15 Sm14 107.6(2) . .
O114 Sm15 Sm14 88.6(3) . .
O109 Sm15 Sm14 76.5(2) . .
O9 Sm15 Sm14 154.6(3) . .
O60 Sm15 Sm13 90.9(3) . .
O73 Sm15 Sm13 170.3(2) . .
O108 Sm15 Sm13 35.3(2) . .
O66 Sm15 Sm13 85.6(2) . .
O71 Sm15 Sm13 85.9(2) . .
O114 Sm15 Sm13 35.6(3) . .
O109 Sm15 Sm13 116.5(2) . .
O9 Sm15 Sm13 99.9(3) . .
Sm14 Sm15 Sm13 55.064(19) . .
O60 Sm15 Sm17 111.3(3) . .
O73 Sm15 Sm17 36.1(2) . .
O108 Sm15 Sm17 117.0(2) . .
O66 Sm15 Sm17 83.7(2) . .
O71 Sm15 Sm17 84.8(2) . .
O114 Sm15 Sm17 166.2(2) . .
O109 Sm15 Sm17 35.9(2) . .
O9 Sm15 Sm17 101.7(3) . .
Sm14 Sm15 Sm17 103.52(2) . .
Sm13 Sm15 Sm17 152.30(3) . .
O60 Sm15 Sm16 163.4(3) . .
O73 Sm15 Sm16 84.1(2) . .
O108 Sm15 Sm16 78.5(2) . .
O66 Sm15 Sm16 106.3(3) . .
O71 Sm15 Sm16 37.4(2) . .
O114 Sm15 Sm16 119.7(3) . .
O109 Sm15 Sm16 33.8(2) . .
O9 Sm15 Sm16 98.9(3) . .
Sm14 Sm15 Sm16 93.01(2) . .
Sm13 Sm15 Sm16 105.56(2) . .
Sm17 Sm15 Sm16 53.965(18) . .
O118 Sm16 O109 83.8(3) . .
O118 Sm16 O12 72.0(4) . .
O109 Sm16 O12 85.3(3) . .
O118 Sm16 O78 138.8(3) . .
O109 Sm16 O78 75.0(3) . .
O12 Sm16 O78 138.7(4) . .
O118 Sm16 O72 140.9(3) . .
O109 Sm16 O72 120.7(3) . .
O12 Sm16 O72 79.8(4) . .
O78 Sm16 O72 79.8(4) . .
O118 Sm16 O79 103.2(4) . .
O109 Sm16 O79 141.7(4) . .
O12 Sm16 O79 132.8(4) . .
O78 Sm16 O79 75.5(4) . .
O72 Sm16 O79 76.9(4) . .
O118 Sm16 O80 78.2(4) . .
O109 Sm16 O80 159.7(4) . .
O12 Sm16 O80 80.3(4) . .
O78 Sm16 O80 125.0(4) . .
O72 Sm16 O80 70.8(4) . .
O79 Sm16 O80 53.5(4) . .
O118 Sm16 O110 69.1(3) . .
O109 Sm16 O110 70.9(3) . .
O12 Sm16 O110 136.0(4) . .
O78 Sm16 O110 70.6(3) . .
O72 Sm16 O110 144.2(3) . .
O79 Sm16 O110 76.7(4) . .
O80 Sm16 O110 110.6(4) . .
O118 Sm16 O71 132.7(3) . .
O109 Sm16 O71 68.3(3) . .
O12 Sm16 O71 68.5(4) . .
O78 Sm16 O71 70.6(4) . .
O72 Sm16 O71 52.7(3) . .
O79 Sm16 O71 122.5(4) . .
O80 Sm16 O71 118.3(4) . .
O110 Sm16 O71 129.1(3) . .
O118 Sm16 C126 91.7(4) . .
O109 Sm16 C126 165.9(4) . .
O12 Sm16 C126 106.1(4) . .
O78 Sm16 C126 100.3(5) . .
O72 Sm16 C126 70.6(4) . .
O79 Sm16 C126 27.1(4) . .
O80 Sm16 C126 26.4(4) . .
O110 Sm16 C126 95.0(4) . .
O71 Sm16 C126 123.3(4) . .
O118 Sm16 C118 144.0(4) . .
O109 Sm16 C118 95.2(4) . .
O12 Sm16 C118 72.1(4) . .
O78 Sm16 C118 73.9(4) . .
O72 Sm16 C118 25.7(4) . .
O79 Sm16 C118 99.6(4) . .
O80 Sm16 C118 93.9(4) . .
O110 Sm16 C118 144.1(4) . .
O71 Sm16 C118 27.0(4) . .
C126 Sm16 C118 96.3(5) . .
O118 Sm16 Sm17 94.4(2) . .
O109 Sm16 Sm17 42.3(2) . .
O12 Sm16 Sm17 127.5(3) . .
O78 Sm16 Sm17 46.8(2) . .
O72 Sm16 Sm17 124.4(3) . .
O79 Sm16 Sm17 99.4(3) . .
O80 Sm16 Sm17 147.9(3) . .
O110 Sm16 Sm17 39.4(2) . .
O71 Sm16 Sm17 89.7(2) . .
C126 Sm16 Sm17 125.2(3) . .
C118 Sm16 Sm17 108.9(4) . .
O110 Sm17 O83 87.7(4) . .
O110 Sm17 O109 72.5(3) . .
O83 Sm17 O109 149.8(3) . .
O110 Sm17 O74 160.9(4) . .
O83 Sm17 O74 83.4(4) . .
O109 Sm17 O74 121.7(4) . .
O110 Sm17 O77 81.4(4) . .
O83 Sm17 O77 77.0(4) . .
O109 Sm17 O77 120.6(3) . .
O74 Sm17 O77 80.1(4) . .
O110 Sm17 O76 69.2(3) . .
O83 Sm17 O76 75.6(4) . .
O109 Sm17 O76 76.1(3) . .
O74 Sm17 O76 124.2(4) . .
O77 Sm17 O76 140.2(4) . .
O110 Sm17 O75 122.3(4) . .
O83 Sm17 O75 85.9(4) . .
O109 Sm17 O75 85.8(3) . .
O74 Sm17 O75 74.0(4) . .
O77 Sm17 O75 150.4(4) . .
O76 Sm17 O75 53.7(3) . .
O110 Sm17 O73 133.2(3) . .
O83 Sm17 O73 137.5(3) . .
O109 Sm17 O73 69.0(3) . .
O74 Sm17 O73 54.2(3) . .
O77 Sm17 O73 96.1(3) . .
O76 Sm17 O73 123.6(3) . .
O75 Sm17 O73 80.4(3) . .
O110 Sm17 O78 69.3(3) . .
O83 Sm17 O78 124.2(4) . .
O109 Sm17 O78 70.5(3) . .
O74 Sm17 O78 102.0(4) . .
O77 Sm17 O78 50.4(4) . .
O76 Sm17 O78 132.6(3) . .
O75 Sm17 O78 149.5(3) . .
O73 Sm17 O78 73.5(3) . .
O110 Sm17 C120 158.5(5) . .
O83 Sm17 C120 108.8(5) . .
O109 Sm17 C120 96.7(5) . .
O74 Sm17 C120 25.5(5) . .
O77 Sm17 C120 88.8(5) . .
O76 Sm17 C120 127.3(5) . .
O75 Sm17 C120 73.9(5) . .
O73 Sm17 C120 28.7(5) . .
O78 Sm17 C120 89.7(5) . .
O110 Sm17 C122 97.2(4) . .
O83 Sm17 C122 81.6(4) . .
O109 Sm17 C122 78.5(4) . .
O74 Sm17 C122 98.3(5) . .
O77 Sm17 C122 158.7(4) . .
O76 Sm17 C122 28.5(4) . .
O75 Sm17 C122 25.2(4) . .
O73 Sm17 C122 100.2(4) . .
O78 Sm17 C122 148.6(4) . .
C120 Sm17 C122 98.8(6) . .
O110 Sm17 C124 73.1(4) . .
O83 Sm17 C124 101.1(4) . .
O109 Sm17 C124 94.9(4) . .
O74 Sm17 C124 92.0(4) . .
O77 Sm17 C124 25.8(4) . .
O76 Sm17 C124 142.3(4) . .
O75 Sm17 C124 163.6(4) . .
O73 Sm17 C124 84.6(4) . .
O78 Sm17 C124 24.6(3) . .
C120 Sm17 C124 89.8(5) . .
C122 Sm17 C124 169.7(5) . .
O82 Sm18 O76 77.4(4) . .
O82 Sm18 O94 77.9(3) . .
O76 Sm18 O94 92.6(4) . .
O82 Sm18 O110 119.5(3) . .
O76 Sm18 O110 70.6(3) . .
O94 Sm18 O110 150.5(3) . .
O82 Sm18 O85 146.3(4) . .
O76 Sm18 O85 135.3(4) . .
O94 Sm18 O85 103.7(4) . .
O110 Sm18 O85 75.4(4) . .
O82 Sm18 O118 73.1(3) . .
O76 Sm18 O118 108.4(3) . .
O94 Sm18 O118 138.9(4) . .
O110 Sm18 O118 70.6(3) . .
O85 Sm18 O118 85.9(3) . .
O82 Sm18 O111 136.9(3) . .
O76 Sm18 O111 76.5(3) . .
O94 Sm18 O111 69.8(4) . .
O110 Sm18 O111 82.5(4) . .
O85 Sm18 O111 71.1(3) . .
O118 Sm18 O111 148.3(4) . .
O82 Sm18 O113 75.4(3) . .
O76 Sm18 O113 152.6(4) . .
O94 Sm18 O113 79.1(4) . .
O110 Sm18 O113 126.5(4) . .
O85 Sm18 O113 72.0(4) . .
O118 Sm18 O113 65.9(3) . .
O111 Sm18 O113 123.2(3) . .
O82 Sm18 Sm17 100.0(2) . .
O76 Sm18 Sm17 37.3(2) . .
O94 Sm18 Sm17 126.4(3) . .
O110 Sm18 Sm17 33.4(2) . .
O85 Sm18 Sm17 105.2(3) . .
O118 Sm18 Sm17 87.4(2) . .
O111 Sm18 Sm17 78.4(3) . .
O113 Sm18 Sm17 153.2(3) . .
O82 Sm18 Sm16 92.5(2) . .
O76 Sm18 Sm16 85.4(2) . .
O94 Sm18 Sm16 170.4(2) . .
O110 Sm18 Sm16 36.5(2) . .
O85 Sm18 Sm16 84.1(3) . .
O118 Sm18 Sm16 34.7(2) . .
O111 Sm18 Sm16 118.7(3) . .
O113 Sm18 Sm16 98.4(3) . .
Sm17 Sm18 Sm16 55.052(19) . .
O82 Sm18 Sm20 110.2(2) . .
O76 Sm18 Sm20 85.7(2) . .
O94 Sm18 Sm20 35.5(2) . .
O110 Sm18 Sm20 116.7(2) . .
O85 Sm18 Sm20 84.5(2) . .
O118 Sm18 Sm20 165.9(2) . .
O111 Sm18 Sm20 34.4(3) . .
O113 Sm18 Sm20 101.1(2) . .
Sm17 Sm18 Sm20 105.12(2) . .
Sm16 Sm18 Sm20 153.08(3) . .
O82 Sm18 Sm19 162.3(2) . .
O76 Sm18 Sm19 106.2(2) . .
O94 Sm18 Sm19 84.5(2) . .
O110 Sm18 Sm19 77.5(2) . .
O85 Sm18 Sm19 37.2(2) . .
O118 Sm18 Sm19 120.5(2) . .
O111 Sm18 Sm19 33.9(2) . .
O113 Sm18 Sm19 99.0(2) . .
Sm17 Sm18 Sm19 92.34(2) . .
Sm16 Sm18 Sm19 105.07(2) . .
Sm20 Sm18 Sm19 53.683(18) . .
O14 Sm19 O112 135.4(3) . .
O14 Sm19 O104 71.9(3) . .
O112 Sm19 O104 67.1(3) . .
O14 Sm19 O88 131.9(4) . .
O112 Sm19 O88 74.9(4) . .
O104 Sm19 O88 102.2(4) . .
O14 Sm19 O111 88.9(4) . .
O112 Sm19 O111 71.9(3) . .
O104 Sm19 O111 86.2(3) . .
O88 Sm19 O111 139.1(4) . .
O14 Sm19 O92 137.7(3) . .
O112 Sm19 O92 73.1(4) . .
O104 Sm19 O92 138.2(4) . .
O88 Sm19 O92 78.4(4) . .
O111 Sm19 O92 69.6(4) . .
O14 Sm19 O86 79.6(4) . .
O112 Sm19 O86 144.9(3) . .
O104 Sm19 O86 141.3(4) . .
O88 Sm19 O86 77.8(4) . .
O111 Sm19 O86 119.4(3) . .
O92 Sm19 O86 80.2(4) . .
O14 Sm19 O87 79.1(4) . .
O112 Sm19 O87 107.3(4) . .
O104 Sm19 O87 77.0(4) . .
O88 Sm19 O87 53.7(4) . .
O111 Sm19 O87 161.8(4) . .
O92 Sm19 O87 128.2(4) . .
O86 Sm19 O87 72.2(4) . .
O14 Sm19 O85 68.9(4) . .
O112 Sm19 O85 132.4(3) . .
O104 Sm19 O85 133.0(3) . .
O88 Sm19 O85 123.1(4) . .
O111 Sm19 O85 68.4(3) . .
O92 Sm19 O85 69.4(4) . .
O86 Sm19 O85 51.9(3) . .
O87 Sm19 O85 118.6(4) . .
O14 Sm19 C136 106.5(5) . .
O112 Sm19 C136 92.0(4) . .
O104 Sm19 C136 91.9(5) . .
O88 Sm19 C136 25.7(4) . .
O111 Sm19 C136 163.1(5) . .
O92 Sm19 C136 101.6(5) . .
O86 Sm19 C136 71.3(5) . .
O87 Sm19 C136 28.2(4) . .
O85 Sm19 C136 123.2(4) . .
O14 Sm19 C128 72.9(4) . .
O112 Sm19 C128 145.9(5) . .
O104 Sm19 C128 144.8(4) . .
O88 Sm19 C128 100.4(4) . .
O111 Sm19 C128 94.1(4) . .
O92 Sm19 C128 72.9(5) . .
O86 Sm19 C128 25.7(4) . .
O87 Sm19 C128 95.4(4) . .
O85 Sm19 C128 26.2(4) . .
C136 Sm19 C128 97.0(5) . .
O14 Sm19 Sm20 130.5(2) . .
O112 Sm19 Sm20 41.4(2) . .
O104 Sm19 Sm20 95.4(2) . .
O88 Sm19 Sm20 97.2(3) . .
O111 Sm19 Sm20 41.8(3) . .
O92 Sm19 Sm20 44.2(3) . .
O86 Sm19 Sm20 123.2(3) . .
O87 Sm19 Sm20 146.0(3) . .
O85 Sm19 Sm20 91.0(3) . .
C136 Sm19 Sm20 121.9(4) . .
C128 Sm19 Sm20 108.2(4) . .
O97 Sm20 O112 88.8(3) . .
O97 Sm20 O111 150.4(3) . .
O112 Sm20 O111 71.4(3) . .
O97 Sm20 O90 74.8(3) . .
O112 Sm20 O90 70.0(3) . .
O111 Sm20 O90 77.8(3) . .
O97 Sm20 O89 86.2(4) . .
O112 Sm20 O89 121.1(3) . .
O111 Sm20 O89 85.7(4) . .
O90 Sm20 O89 52.1(3) . .
O97 Sm20 O94 137.7(4) . .
O112 Sm20 O94 132.8(3) . .
O111 Sm20 O94 67.5(4) . .
O90 Sm20 O94 120.6(4) . .
O89 Sm20 O94 77.9(4) . .
O97 Sm20 O91 76.3(4) . .
O112 Sm20 O91 80.6(4) . .
O111 Sm20 O91 120.0(4) . .
O90 Sm20 O91 138.8(4) . .
O89 Sm20 O91 152.1(4) . .
O94 Sm20 O91 100.5(4) . .
O97 Sm20 O93 85.6(4) . .
O112 Sm20 O93 161.4(4) . .
O111 Sm20 O93 119.8(4) . .
O90 Sm20 O93 125.1(4) . .
O89 Sm20 O93 76.3(4) . .
O94 Sm20 O93 52.8(4) . .
O91 Sm20 O93 80.8(4) . .
O97 Sm20 O92 127.2(3) . .
O112 Sm20 O92 71.0(4) . .
O111 Sm20 O92 67.7(3) . .
O90 Sm20 O92 134.2(4) . .
O89 Sm20 O92 146.1(3) . .
O94 Sm20 O92 72.8(4) . .
O91 Sm20 O92 53.0(4) . .
O93 Sm20 O92 98.5(4) . .
O97 Sm20 C130 112.6(5) . .
O112 Sm20 C130 155.2(5) . .
O111 Sm20 C130 92.4(5) . .
O90 Sm20 C130 126.0(5) . .
O89 Sm20 C130 74.5(5) . .
O94 Sm20 C130 25.3(4) . .
O91 Sm20 C130 92.1(5) . .
O93 Sm20 C130 27.5(4) . .
O92 Sm20 C130 85.6(5) . .
O97 Sm20 C138 100.7(4) . .
O112 Sm20 C138 74.8(5) . .
O111 Sm20 C138 95.2(5) . .
O90 Sm20 C138 144.6(5) . .
O89 Sm20 C138 163.1(5) . .
O94 Sm20 C138 86.8(5) . .
O91 Sm20 C138 25.2(4) . .
O93 Sm20 C138 88.8(5) . .
O92 Sm20 C138 27.8(4) . .
C130 Sm20 C138 88.5(6) . .
O97 Sm20 C134 81.7(3) . .
O112 Sm20 C134 95.7(4) . .
O111 Sm20 C134 78.8(3) . .
O90 Sm20 C134 26.6(4) . .
O89 Sm20 C134 25.7(4) . .
O94 Sm20 C134 98.1(4) . .
O91 Sm20 C134 157.6(4) . .
O93 Sm20 C134 101.1(4) . .
O92 Sm20 C134 146.3(4) . .
C130 Sm20 C134 99.5(5) . .
C138 Sm20 C134 170.0(5) . .
O112 Sm21 O84 118.3(3) . .
O112 Sm21 O20 152.1(3) . 2_656
O84 Sm21 O20 77.1(4) . 2_656
O112 Sm21 O90 73.1(3) . .
O84 Sm21 O90 78.5(4) . .
O20 Sm21 O90 88.9(3) 2_656 .
O112 Sm21 O16 75.7(3) . 2_656
O84 Sm21 O16 144.6(4) . 2_656
O20 Sm21 O16 105.8(4) 2_656 2_656
O90 Sm21 O16 136.1(4) . 2_656
O112 Sm21 O104 68.0(3) . .
O84 Sm21 O104 73.2(3) . .
O20 Sm21 O104 139.6(3) 2_656 .
O90 Sm21 O104 110.7(3) . .
O16 Sm21 O104 84.5(3) 2_656 .
O112 Sm21 O100 83.4(3) . 2_656
O84 Sm21 O100 139.1(3) . 2_656
O20 Sm21 O100 71.4(3) 2_656 2_656
O90 Sm21 O100 75.6(3) . 2_656
O16 Sm21 O100 70.8(3) 2_656 2_656
O104 Sm21 O100 146.2(3) . 2_656
O112 Sm21 O13 126.1(3) . .
O84 Sm21 O13 72.5(4) . .
O20 Sm21 O13 79.5(3) 2_656 .
O90 Sm21 O13 150.4(4) . .
O16 Sm21 O13 73.5(4) 2_656 .
O104 Sm21 O13 66.0(3) . .
O100 Sm21 O13 124.6(3) 2_656 .
O112 Sm21 Sm20 35.5(2) . .
O84 Sm21 Sm20 100.1(3) . .
O20 Sm21 Sm20 123.7(3) 2_656 .
O90 Sm21 Sm20 37.6(2) . .
O16 Sm21 Sm20 106.4(3) 2_656 .
O104 Sm21 Sm20 88.3(2) . .
O100 Sm21 Sm20 77.5(2) 2_656 .
O13 Sm21 Sm20 154.3(2) . .
O112 Sm21 Sm19 34.1(2) . .
O84 Sm21 Sm19 91.6(2) . .
O20 Sm21 Sm19 168.3(3) 2_656 .
O90 Sm21 Sm19 86.1(2) . .
O16 Sm21 Sm19 85.0(3) 2_656 .
O104 Sm21 Sm19 35.2(2) . .
O100 Sm21 Sm19 117.3(2) 2_656 .
O13 Sm21 Sm19 99.9(2) . .
Sm20 Sm21 Sm19 55.02(2) . .
O112 Sm21 Sm2 118.6(2) . 2_656
O84 Sm21 Sm2 111.7(2) . 2_656
O20 Sm21 Sm2 36.6(3) 2_656 2_656
O90 Sm21 Sm2 84.9(2) . 2_656
O16 Sm21 Sm2 83.8(3) 2_656 2_656
O104 Sm21 Sm2 164.4(2) . 2_656
O100 Sm21 Sm2 35.3(2) 2_656 2_656
O13 Sm21 Sm2 100.7(2) . 2_656
Sm20 Sm21 Sm2 104.91(2) . 2_656
Sm19 Sm21 Sm2 152.67(3) . 2_656
O112 Sm21 Sm1 78.8(2) . 2_656
O84 Sm21 Sm1 162.8(3) . 2_656
O20 Sm21 Sm1 86.6(3) 2_656 2_656
O90 Sm21 Sm1 106.8(2) . 2_656
O16 Sm21 Sm1 36.3(3) 2_656 2_656
O104 Sm21 Sm1 118.3(2) . 2_656
O100 Sm21 Sm1 34.6(2) 2_656 2_656
O13 Sm21 Sm1 99.6(2) . 2_656
Sm20 Sm21 Sm1 93.33(2) . 2_656
Sm19 Sm21 Sm1 104.99(2) . 2_656
Sm2 Sm21 Sm1 53.779(18) 2_656 2_656
C2 O1 C1 117.0(13) . .
C2 O1 Sm3 117.5(10) . .
C1 O1 Sm3 124.5(9) . .
C8 O2 Sm1 133.4(11) . .
C10 O3 C9 115.5(12) . .
C10 O3 Sm6 116.9(9) . .
C9 O3 Sm6 127.6(10) . .
C16 O4 Sm4 132.6(11) . .
C18 O5 C17 121.2(14) . .
C18 O5 Sm9 110.1(10) . .
C17 O5 Sm9 126.1(10) . .
C24 O6 Sm7 135.0(13) . .
C26 O7 C25 113.7(14) . .
C26 O7 Sm12 116.2(10) . .
C25 O7 Sm12 129.0(10) . .
C32 O8 Sm10 133.1(10) . .
C34 O9 C33 115.5(15) . .
C34 O9 Sm15 116.0(10) . .
C33 O9 Sm15 126.4(12) . .
C40 O10 Sm13 133.0(11) . .
C7 O11 Sm3 120.4(9) . .
C7 O11 Sm1 132.6(9) . .
Sm3 O11 Sm1 107.0(4) . .
C48 O12 Sm16 131.8(11) . .
C50 O13 C49 115.7(12) . .
C50 O13 Sm21 114.9(9) . .
C49 O13 Sm21 126.7(9) . .
C56 O14 Sm19 139.4(12) . .
C58 O15 Sm1 94.8(8) . .
C58 O16 Sm21 154.7(11) . 2_656
C58 O16 Sm1 94.5(9) . .
Sm21 O16 Sm1 109.2(4) 2_656 .
C62 O17 Sm1 91.0(10) . .
C62 O18 Sm1 89.0(10) . .
C60 O19 Sm2 91.2(10) . .
C60 O20 Sm21 159.7(12) . 2_656
C60 O20 Sm2 90.6(10) . .
Sm21 O20 Sm2 109.6(4) 2_656 .
C66 O21 Sm3 153.5(11) . .
C66 O21 Sm2 92.3(10) . .
Sm3 O21 Sm2 108.5(4) . .
C15 O22 Sm4 135.7(10) . .
C15 O22 Sm6 116.0(10) . .
Sm4 O22 Sm6 108.3(4) . .
C64 O23 Sm1 126.1(11) . .
C64 O23 Sm2 90.8(10) . .
Sm1 O23 Sm2 93.0(4) . .
C64 O24 Sm2 95.6(12) . .
C68 O25 Sm2 137.9(10) . .
C68 O26 Sm6 156.1(9) . .
C70 O27 Sm3 154.7(12) . .
C70 O27 Sm5 91.1(11) . .
Sm3 O27 Sm5 112.2(4) . .
C70 O28 Sm5 94.1(12) . .
C78 O29 Sm5 90.2(10) . .
C78 O30 Sm6 151.3(10) . .
C78 O30 Sm5 92.5(9) . .
Sm6 O30 Sm5 108.9(4) . .
C74 O31 Sm4 90.6(13) . .
C74 O32 Sm4 92.9(13) . .
C76 O33 Sm4 130.7(11) . .
C76 O33 Sm5 93.4(9) . .
Sm4 O33 Sm5 92.6(4) . .
C76 O34 Sm5 96.4(10) . .
C82 O35 Sm5 143.3(11) . .
C82 O36 Sm9 151.5(12) . .
C80 O37 Sm6 150.4(14) . .
C80 O37 Sm7 96.8(11) . .
Sm6 O37 Sm7 108.7(5) . .
C80 O38 Sm7 98.8(10) . .
C86 O39 Sm6 156.6(11) . .
C86 O39 Sm8 94.2(11) . .
Sm6 O39 Sm8 109.1(4) . .
C86 O40 Sm8 94.0(11) . .
C84 O41 Sm7 93.8(17) . .
C84 O42 Sm7 95.1(17) . .
C90 O43 Sm7 126.8(11) . .
C90 O43 Sm8 91.5(9) . .
Sm7 O43 Sm8 90.7(4) . .
C90 O44 Sm8 95.8(11) . .
C88 O45 Sm8 94.5(10) . .
C88 O46 Sm9 155.4(10) . .
C88 O46 Sm8 89.8(9) . .
Sm9 O46 Sm8 109.6(4) . .
C92 O47 Sm9 159.3(11) . .
C92 O47 Sm10 90.5(10) . .
Sm9 O47 Sm10 109.8(4) . .
C92 O48 Sm10 92.6(9) . .
C94 O49 Sm9 156.5(10) . .
C94 O49 Sm11 91.8(9) . .
Sm9 O49 Sm11 110.1(4) . .
C94 O50 Sm11 95.4(11) . .
C102 O51 Sm10 94.3(10) . .
C102 O52 Sm10 90.6(11) . .
C100 O53 Sm10 131.0(10) . .
C100 O53 Sm11 90.3(8) . .
Sm10 O53 Sm11 92.6(3) . .
C100 O54 Sm11 95.1(9) . .
C96 O55 Sm8 137.7(10) . .
C31 O56 Sm12 118.2(9) . .
C31 O56 Sm10 133.4(9) . .
Sm12 O56 Sm10 108.3(4) . .
C98 O57 Sm11 95.1(8) . .
C98 O58 Sm12 148.7(10) . .
C98 O58 Sm11 96.7(8) . .
Sm12 O58 Sm11 108.3(4) . .
C106 O59 Sm11 140.1(9) . .
C106 O60 Sm15 153.4(10) . .
C108 O61 Sm12 156.8(11) . .
C108 O61 Sm14 90.7(10) . .
Sm12 O61 Sm14 110.1(4) . .
C108 O62 Sm14 93.5(12) . .
C104 O63 Sm12 156.2(10) . .
C104 O63 Sm13 89.7(8) . .
Sm12 O63 Sm13 109.0(4) . .
C104 O64 Sm13 97.7(9) . .
C112 O65 Sm14 93.7(9) . .
C112 O66 Sm15 153.3(10) . .
C112 O66 Sm14 94.5(8) . .
Sm15 O66 Sm14 107.7(4) . .
C110 O67 Sm14 96.1(9) . .
C110 O68 Sm13 127.7(12) . .
C110 O68 Sm14 95.8(9) . .
Sm13 O68 Sm14 93.2(4) . .
C114 O69 Sm13 89.3(11) . .
C114 O70 Sm13 85.4(10) . .
C118 O71 Sm15 158.5(10) . .
C118 O71 Sm16 91.0(9) . .
Sm15 O71 Sm16 108.7(4) . .
C118 O72 Sm16 98.2(9) . .
C120 O73 Sm15 156.3(11) . .
C120 O73 Sm17 88.3(9) . .
Sm15 O73 Sm17 110.6(4) . .
C120 O74 Sm17 93.3(13) . .
C122 O75 Sm17 95.0(10) . .
C122 O76 Sm18 156.4(10) . .
C122 O76 Sm17 91.5(9) . .
Sm18 O76 Sm17 107.6(4) . .
C124 O77 Sm17 95.5(9) . .
C124 O78 Sm16 135.5(10) . .
C124 O78 Sm17 89.0(9) . .
Sm16 O78 Sm17 91.0(3) . .
C126 O79 Sm16 92.9(9) . .
C126 O80 Sm16 92.5(10) . .
C116 O81 Sm14 139.0(10) . .
C116 O82 Sm18 152.2(10) . .
C132 O83 Sm17 142.0(10) . .
C132 O84 Sm21 150.2(10) . .
C128 O85 Sm18 155.5(12) . .
C128 O85 Sm19 92.4(9) . .
Sm18 O85 Sm19 108.4(4) . .
C128 O86 Sm19 98.8(10) . .
C136 O87 Sm19 86.4(10) . .
C136 O88 Sm19 94.4(12) . .
C134 O89 Sm20 96.7(8) . .
C134 O90 Sm21 152.3(10) . .
C134 O90 Sm20 96.0(8) . .
Sm21 O90 Sm20 106.2(4) . .
C138 O91 Sm20 93.7(10) . .
C138 O92 Sm19 129.3(12) . .
C138 O92 Sm20 89.4(10) . .
Sm19 O92 Sm20 93.9(4) . .
C130 O93 Sm20 90.1(11) . .
C130 O94 Sm18 155.4(12) . .
C130 O94 Sm20 92.8(11) . .
Sm18 O94 Sm20 111.0(4) . .
C72 O95 Sm3 157.0(12) . .
C72 O95 Sm4 91.6(10) . .
Sm3 O95 Sm4 109.5(4) . .
C72 O96 Sm4 92.6(9) . .
C140 O97 Sm20 143.5(12) . .
C140 O98 Sm3 149.6(13) . 2_656
Sm3 O99 Sm2 111.4(4) . .
Sm3 O99 Sm1 111.7(4) . .
Sm2 O99 Sm1 97.8(3) . .
Sm3 O99 H99D 111.7 . .
Sm2 O99 H99D 111.7 . .
Sm1 O99 H99D 111.7 . .
Sm1 O100 Sm2 96.2(3) . .
Sm1 O100 Sm21 110.2(4) . 2_656
Sm2 O100 Sm21 108.8(4) . 2_656
Sm1 O100 H10R 113.4 . .
Sm2 O100 H10R 113.4 . .
Sm21 O100 H10R 113.4 2_656 .
Sm4 O101 Sm5 95.9(4) . .
Sm4 O101 Sm3 110.5(4) . .
Sm5 O101 Sm3 110.6(4) . .
Sm4 O101 H10P 112.9 . .
Sm5 O101 H10P 112.9 . .
Sm3 O101 H10P 112.9 . .
Sm5 O102 Sm4 98.9(4) . .
Sm5 O102 Sm6 110.4(4) . .
Sm4 O102 Sm6 111.6(4) . .
Sm5 O102 H10Q 111.8 . .
Sm4 O102 H10Q 111.8 . .
Sm6 O102 H10Q 111.8 . .
Sm7 O103 Sm6 110.2(4) . .
Sm7 O103 Sm8 95.3(3) . .
Sm6 O103 Sm8 108.6(4) . .
Sm7 O103 H10T 113.7 . .
Sm6 O103 H10T 113.7 . .
Sm8 O103 H10T 113.7 . .
C55 O104 Sm19 132.6(9) . .
C55 O104 Sm21 118.0(9) . .
Sm19 O104 Sm21 109.2(4) . .
Sm10 O105 Sm11 96.7(4) . .
Sm10 O105 Sm9 111.5(3) . .
Sm11 O105 Sm9 108.1(4) . .
Sm10 O105 H10U 113.1 . .
Sm11 O105 H10U 113.1 . .
Sm9 O105 H10U 113.1 . .
Sm11 O106 Sm12 110.9(4) . .
Sm11 O106 Sm10 98.0(4) . .
Sm12 O106 Sm10 111.0(5) . .
Sm11 O106 H10V 112.1 . .
Sm12 O106 H10V 112.1 . .
Sm10 O106 H10V 112.1 . .
Sm13 O107 Sm14 96.3(3) . .
Sm13 O107 Sm12 112.0(4) . .
Sm14 O107 Sm12 109.3(4) . .
Sm13 O107 H10W 112.7 . .
Sm14 O107 H10W 112.7 . .
Sm12 O107 H10W 112.7 . .
Sm15 O108 Sm14 111.5(4) . .
Sm15 O108 Sm13 110.9(4) . .
Sm14 O108 Sm13 97.5(3) . .
Sm15 O108 H10X 112.1 . .
Sm14 O108 H10X 112.1 . .
Sm13 O108 H10X 112.1 . .
Sm16 O109 Sm15 111.6(3) . .
Sm16 O109 Sm17 96.4(3) . .
Sm15 O109 Sm17 108.4(3) . .
Sm16 O109 H10Y 113.1 . .
Sm15 O109 H10Y 113.1 . .
Sm17 O109 H10Y 113.1 . .
Sm17 O110 Sm18 112.5(4) . .
Sm17 O110 Sm16 98.1(3) . .
Sm18 O110 Sm16 108.7(4) . .
Sm17 O110 H11Q 112.3 . .
Sm18 O110 H11Q 112.3 . .
Sm16 O110 H11Q 112.3 . .
Sm19 O111 Sm18 112.2(4) . .
Sm19 O111 Sm20 96.6(4) . .
Sm18 O111 Sm20 111.4(4) . .
Sm19 O111 H11R 111.9 . .
Sm18 O111 H11R 111.9 . .
Sm20 O111 H11R 111.9 . .
Sm21 O112 Sm19 113.1(4) . .
Sm21 O112 Sm20 110.7(3) . .
Sm19 O112 Sm20 97.4(4) . .
Sm21 O112 H11S 111.6 . .
Sm19 O112 H11S 111.6 . .
Sm20 O112 H11S 111.6 . .
C42 O113 C41 119.2(14) . .
C42 O113 Sm18 115.8(11) . .
C41 O113 Sm18 123.7(9) . .
C39 O114 Sm13 134.7(10) . .
C39 O114 Sm15 117.0(10) . .
Sm13 O114 Sm15 108.1(4) . .
C66 O115 Sm2 91.9(10) . .
C23 O116 Sm7 130.6(14) . .
C23 O116 Sm9 120.8(14) . .
Sm7 O116 Sm9 108.6(5) . .
C96 O117 Sm12 148.3(10) . .
C47 O118 Sm16 130.9(9) . .
C47 O118 Sm18 118.9(9) . .
Sm16 O118 Sm18 110.2(4) . .
Sm9 O119 Sm8 112.9(4) . .
Sm9 O119 Sm7 110.3(4) . .
Sm8 O119 Sm7 97.4(3) . .
Sm9 O119 H11T 111.8 . .
Sm8 O119 H11T 111.8 . .
Sm7 O119 H11T 111.8 . .
O1 C1 H1A 109.5 . .
O1 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
O1 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
C3 C2 C7 121.3(15) . .
C3 C2 O1 125.1(15) . .
C7 C2 O1 113.6(14) . .
C2 C3 C4 118.2(17) . .
C2 C3 H3A 120.9 . .
C4 C3 H3A 120.9 . .
C5 C4 C3 123.1(17) . .
C5 C4 H4A 118.4 . .
C3 C4 H4A 118.4 . .
C4 C5 C6 119.0(15) . .
C4 C5 H5A 120.5 . .
C6 C5 H5A 120.5 . .
C7 C6 C8 127.0(16) . .
C7 C6 C5 118.8(14) . .
C8 C6 C5 113.8(15) . .
O11 C7 C2 119.9(13) . .
O11 C7 C6 120.5(14) . .
C2 C7 C6 119.6(15) . .
O2 C8 C6 127.0(16) . .
O2 C8 H8A 116.5 . .
C6 C8 H8A 116.5 . .
O3 C9 H9A 109.5 . .
O3 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
O3 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C11 C10 C15 128.0(16) . .
C11 C10 O3 120.6(15) . .
C15 C10 O3 110.4(14) . .
C10 C11 C12 123.3(17) . .
C10 C11 H11A 118.3 . .
C12 C11 H11A 118.3 . .
C11 C12 C13 105.4(19) . .
C11 C12 H12A 127.3 . .
C13 C12 H12A 127.3 . .
C14 C13 C12 132(2) . .
C14 C13 H13A 113.8 . .
C12 C13 H13A 113.8 . .
C16 C14 C13 117.8(19) . .
C16 C14 C15 128.4(18) . .
C13 C14 C15 112.5(19) . .
O22 C15 C10 127.2(16) . .
O22 C15 C14 116.6(16) . .
C10 C15 C14 116.1(16) . .
O4 C16 C14 125.0(17) . .
O4 C16 H16A 117.5 . .
C14 C16 H16A 117.5 . .
O5 C17 H17A 109.5 . .
O5 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
O5 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C23 C18 C19 124(2) . .
C23 C18 O5 116.3(18) . .
C19 C18 O5 116.8(18) . .
C18 C19 C20 120(2) . .
C18 C19 H19A 120.2 . .
C20 C19 H19A 120.2 . .
C21 C20 C19 113(3) . .
C21 C20 H20A 123.3 . .
C19 C20 H20A 123.3 . .
C22 C21 C20 121(2) . .
C22 C21 H21A 119.7 . .
C20 C21 H21A 119.7 . .
C21 C22 C23 127.1(19) . .
C21 C22 C24 111.9(19) . .
C23 C22 C24 120.9(18) . .
O116 C23 C18 119(2) . .
O116 C23 C22 128(2) . .
C18 C23 C22 110(2) . .
O6 C24 C22 124.0(18) . .
O6 C24 H24A 118.0 . .
C22 C24 H24A 118.0 . .
O7 C25 H25A 109.5 . .
O7 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
O7 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
O7 C26 C27 124.4(17) . .
O7 C26 C31 112.7(16) . .
C27 C26 C31 122.5(17) . .
C28 C27 C26 119(2) . .
C28 C27 H27A 120.4 . .
C26 C27 H27A 120.4 . .
C29 C28 C27 121(2) . .
C29 C28 H28A 119.6 . .
C27 C28 H28A 119.6 . .
C28 C29 C30 119.7(17) . .
C28 C29 H29A 120.2 . .
C30 C29 H29A 120.2 . .
C29 C30 C32 115.2(17) . .
C29 C30 C31 125.7(16) . .
C32 C30 C31 118.9(16) . .
O56 C31 C30 125.7(14) . .
O56 C31 C26 122.4(15) . .
C30 C31 C26 111.6(15) . .
O8 C32 C30 129.1(17) . .
O8 C32 H32A 115.4 . .
C30 C32 H32A 115.4 . .
O9 C33 H33A 109.5 . .
O9 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
O9 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
O9 C34 C35 122.2(17) . .
O9 C34 C39 111.7(15) . .
C35 C34 C39 126.1(17) . .
C34 C35 C36 115(2) . .
C34 C35 H35A 122.5 . .
C36 C35 H35A 122.5 . .
C37 C36 C35 124(2) . .
C37 C36 H36A 117.9 . .
C35 C36 H36A 117.9 . .
C36 C37 C38 115.6(16) . .
C36 C37 H37A 122.2 . .
C38 C37 H37A 122.2 . .
C39 C38 C37 125.9(15) . .
C39 C38 C40 118.9(15) . .
C37 C38 C40 115.1(14) . .
O114 C39 C38 125.4(16) . .
O114 C39 C34 121.7(15) . .
C38 C39 C34 112.9(16) . .
O10 C40 C38 130.1(16) . .
O10 C40 H40A 115.0 . .
C38 C40 H40A 115.0 . .
O113 C41 H41C 109.5 . .
O113 C41 H41A 109.5 . .
H41C C41 H41A 109.5 . .
O113 C41 H41B 109.5 . .
H41C C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
O113 C42 C43 122.8(19) . .
O113 C42 C47 115.3(16) . .
C43 C42 C47 121.9(17) . .
C42 C43 C44 120(2) . .
C42 C43 H43A 120.0 . .
C44 C43 H43A 120.0 . .
C45 C44 C43 118(2) . .
C45 C44 H44A 120.9 . .
C43 C44 H44A 120.9 . .
C46 C45 C44 121(2) . .
C46 C45 H45A 119.7 . .
C44 C45 H45A 119.7 . .
C48 C46 C47 122.6(17) . .
C48 C46 C45 116.7(18) . .
C47 C46 C45 119.0(18) . .
O118 C47 C46 123.3(15) . .
O118 C47 C42 116.7(14) . .
C46 C47 C42 120.0(16) . .
O12 C48 C46 127.2(17) . .
O12 C48 H48A 116.4 . .
C46 C48 H48A 116.4 . .
O13 C49 H49A 109.5 . .
O13 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
O13 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
C55 C50 C51 130.6(17) . .
C55 C50 O13 112.7(15) . .
C51 C50 O13 116.7(16) . .
C50 C51 C52 109.3(18) . .
C50 C51 H51A 125.3 . .
C52 C51 H51A 125.3 . .
C53 C52 C51 127(2) . .
C53 C52 H52A 116.5 . .
C51 C52 H52A 116.5 . .
C52 C53 C54 117.1(18) . .
C52 C53 H53A 121.4 . .
C54 C53 H53A 121.4 . .
C55 C54 C56 128.3(16) . .
C55 C54 C53 120.2(15) . .
C56 C54 C53 110.1(15) . .
O104 C55 C50 122.0(15) . .
O104 C55 C54 123.1(14) . .
C50 C55 C54 114.9(16) . .
O14 C56 C54 116.6(17) . .
O14 C56 H56A 121.7 . .
C54 C56 H56A 121.7 . .
C58 C57 H57A 109.5 . .
C58 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
C58 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
O16 C58 O15 118.7(14) . .
O16 C58 C57 119.1(12) . .
O15 C58 C57 122.0(12) . .
O16 C58 Sm1 59.8(8) . .
O15 C58 Sm1 58.9(7) . .
C57 C58 Sm1 175.5(10) . .
C60 C59 H59A 109.5 . .
C60 C59 H59B 109.5 . .
H59A C59 H59B 109.5 . .
C60 C59 H59C 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
O20 C60 O19 124.9(17) . .
O20 C60 C59 117.9(15) . .
O19 C60 C59 115.3(14) . .
O20 C60 Sm2 63.3(9) . .
O19 C60 Sm2 61.6(9) . .
C59 C60 Sm2 165.1(12) . .
C62 C61 H61A 109.5 . .
C62 C61 H61B 109.5 . .
H61A C61 H61B 109.5 . .
C62 C61 H61C 109.5 . .
H61A C61 H61C 109.5 . .
H61B C61 H61C 109.5 . .
O17 C62 O18 125.3(16) . .
O17 C62 C61 121.1(17) . .
O18 C62 C61 113.6(16) . .
O17 C62 Sm1 62.1(8) . .
O18 C62 Sm1 63.4(9) . .
C61 C62 Sm1 173.7(13) . .
C64 C63 H63A 109.5 . .
C64 C63 H63B 109.5 . .
H63A C63 H63B 109.5 . .
C64 C63 H63C 109.5 . .
H63A C63 H63C 109.5 . .
H63B C63 H63C 109.5 . .
O24 C64 O23 121.5(17) . .
O24 C64 C63 120.1(17) . .
O23 C64 C63 118.2(15) . .
O24 C64 Sm2 59.1(10) . .
O23 C64 Sm2 62.4(9) . .
C63 C64 Sm2 177.4(13) . .
C66 C65 H65A 109.5 . .
C66 C65 H65B 109.5 . .
H65A C65 H65B 109.5 . .
C66 C65 H65C 109.5 . .
H65A C65 H65C 109.5 . .
H65B C65 H65C 109.5 . .
O21 C66 O115 120.7(16) . .
O21 C66 C65 119.5(15) . .
O115 C66 C65 119.4(15) . .
O21 C66 Sm2 60.5(9) . .
O115 C66 Sm2 60.8(9) . .
C65 C66 Sm2 178.9(14) . .
C68 C67 H67A 109.5 . .
C68 C67 H67B 109.5 . .
H67A C67 H67B 109.5 . .
C68 C67 H67C 109.5 . .
H67A C67 H67C 109.5 . .
H67B C67 H67C 109.5 . .
O25 C68 O26 118.4(13) . .
O25 C68 C67 123.1(15) . .
O26 C68 C67 118.2(15) . .
C70 C69 H69A 109.5 . .
C70 C69 H69B 109.5 . .
H69A C69 H69B 109.5 . .
C70 C69 H69C 109.5 . .
H69A C69 H69C 109.5 . .
H69B C69 H69C 109.5 . .
O28 C70 O27 118.5(19) . .
O28 C70 C69 122(2) . .
O27 C70 C69 118.7(19) . .
O28 C70 Sm5 59.3(10) . .
O27 C70 Sm5 60.4(10) . .
C69 C70 Sm5 177.7(16) . .
C72 C71 H71A 109.5 . .
C72 C71 H71B 109.5 . .
H71A C71 H71B 109.5 . .
C72 C71 H71C 109.5 . .
H71A C71 H71C 109.5 . .
H71B C71 H71C 109.5 . .
O95 C72 O96 122.4(14) . .
O95 C72 C71 121.7(19) . .
O96 C72 C71 116.0(17) . .
O95 C72 Sm4 62.7(8) . .
O96 C72 Sm4 59.7(8) . .
C71 C72 Sm4 175.3(16) . .
C74 C73 H73A 109.5 . .
C74 C73 H73B 109.5 . .
H73A C73 H73B 109.5 . .
C74 C73 H73C 109.5 . .
H73A C73 H73C 109.5 . .
H73B C73 H73C 109.5 . .
O31 C74 O32 123(2) . .
O31 C74 C73 116(2) . .
O32 C74 C73 119(2) . .
O31 C74 Sm4 63.2(11) . .
O32 C74 Sm4 60.2(11) . .
C73 C74 Sm4 169.3(17) . .
C76 C75 H75A 109.5 . .
C76 C75 H75B 109.5 . .
H75A C75 H75B 109.5 . .
C76 C75 H75C 109.5 . .
H75A C75 H75C 109.5 . .
H75B C75 H75C 109.5 . .
O33 C76 O34 117.3(15) . .
O33 C76 C75 122.6(15) . .
O34 C76 C75 120.1(15) . .
O33 C76 Sm5 60.5(8) . .
O34 C76 Sm5 56.8(8) . .
C75 C76 Sm5 176.0(13) . .
C78 C77 H77A 109.5 . .
C78 C77 H77B 109.5 . .
H77A C77 H77B 109.5 . .
C78 C77 H77C 109.5 . .
H77A C77 H77C 109.5 . .
H77B C77 H77C 109.5 . .
O29 C78 O30 122.7(15) . .
O29 C78 C77 117.8(15) . .
O30 C78 C77 119.2(15) . .
O29 C78 Sm5 63.6(9) . .
O30 C78 Sm5 59.9(8) . .
C77 C78 Sm5 176.4(11) . .
C80 C79 H79A 109.5 . .
C80 C79 H79B 109.5 . .
H79A C79 H79B 109.5 . .
C80 C79 H79C 109.5 . .
H79A C79 H79C 109.5 . .
H79B C79 H79C 109.5 . .
O37 C80 O38 112.4(16) . .
O37 C80 C79 123.1(16) . .
O38 C80 C79 124.2(15) . .
O37 C80 Sm7 57.5(10) . .
O38 C80 Sm7 55.1(8) . .
C79 C80 Sm7 178.1(14) . .
C82 C81 H81A 109.5 . .
C82 C81 H81B 109.5 . .
H81A C81 H81B 109.5 . .
C82 C81 H81C 109.5 . .
H81A C81 H81C 109.5 . .
H81B C81 H81C 109.5 . .
O35 C82 O36 127.2(17) . .
O35 C82 C81 118.7(15) . .
O36 C82 C81 113.9(16) . .
C84 C83 H83A 109.5 . .
C84 C83 H83B 109.5 . .
H83A C83 H83B 109.5 . .
C84 C83 H83C 109.5 . .
H83A C83 H83C 109.5 . .
H83B C83 H83C 109.5 . .
O41 C84 O42 117(3) . .
O41 C84 C83 121(3) . .
O42 C84 C83 118(3) . .
O41 C84 Sm7 59.7(15) . .
O42 C84 Sm7 57.2(14) . .
C83 C84 Sm7 165(2) . .
C86 C85 H85A 109.5 . .
C86 C85 H85B 109.5 . .
H85A C85 H85B 109.5 . .
C86 C85 H85C 109.5 . .
H85A C85 H85C 109.5 . .
H85B C85 H85C 109.5 . .
O39 C86 O40 118.6(17) . .
O39 C86 C85 123.6(17) . .
O40 C86 C85 117.1(18) . .
O39 C86 Sm8 59.3(9) . .
O40 C86 Sm8 59.3(9) . .
C85 C86 Sm8 173.1(15) . .
C88 C87 H87A 109.5 . .
C88 C87 H87B 109.5 . .
H87A C87 H87B 109.5 . .
C88 C87 H87C 109.5 . .
H87A C87 H87C 109.5 . .
H87B C87 H87C 109.5 . .
O45 C88 O46 120.8(15) . .
O45 C88 C87 123.4(15) . .
O46 C88 C87 115.8(14) . .
O45 C88 Sm8 60.7(9) . .
O46 C88 Sm8 60.5(8) . .
C87 C88 Sm8 174.5(10) . .
C90 C89 H89A 109.5 . .
C90 C89 H89B 109.5 . .
H89A C89 H89B 109.5 . .
C90 C89 H89C 109.5 . .
H89A C89 H89C 109.5 . .
H89B C89 H89C 109.5 . .
O44 C90 O43 120.2(16) . .
O44 C90 C89 122.0(17) . .
O43 C90 C89 117.6(15) . .
O44 C90 Sm8 58.9(9) . .
O43 C90 Sm8 61.4(8) . .
C89 C90 Sm8 179.0(14) . .
C92 C91 H91A 109.5 . .
C92 C91 H91B 109.5 . .
H91A C91 H91B 109.5 . .
C92 C91 H91C 109.5 . .
H91A C91 H91C 109.5 . .
H91B C91 H91C 109.5 . .
O47 C92 O48 124.3(15) . .
O47 C92 C91 114.2(14) . .
O48 C92 C91 120.0(14) . .
O47 C92 Sm10 63.8(9) . .
O48 C92 Sm10 61.3(8) . .
C91 C92 Sm10 175.9(12) . .
C94 C93 H93A 109.5 . .
C94 C93 H93B 109.5 . .
H93A C93 H93B 109.5 . .
C94 C93 H93C 109.5 . .
H93A C93 H93C 109.5 . .
H93B C93 H93C 109.5 . .
O50 C94 O49 119.5(16) . .
O50 C94 C93 123.4(18) . .
O49 C94 C93 116.9(16) . .
O50 C94 Sm11 58.8(9) . .
O49 C94 Sm11 61.3(8) . .
C93 C94 Sm11 176.6(14) . .
C96 C95 H95A 109.5 . .
C96 C95 H95B 109.5 . .
H95A C95 H95B 109.5 . .
C96 C95 H95C 109.5 . .
H95A C95 H95C 109.5 . .
H95B C95 H95C 109.5 . .
O55 C96 O117 121.7(14) . .
O55 C96 C95 121.0(13) . .
O117 C96 C95 117.4(14) . .
C98 C97 H97A 109.5 . .
C98 C97 H97B 109.5 . .
H97A C97 H97B 109.5 . .
C98 C97 H97C 109.5 . .
H97A C97 H97C 109.5 . .
H97B C97 H97C 109.5 . .
O57 C98 O58 115.5(13) . .
O57 C98 C97 118.5(13) . .
O58 C98 C97 125.7(14) . .
O57 C98 Sm11 59.2(7) . .
O58 C98 Sm11 57.0(7) . .
C97 C98 Sm11 176.0(11) . .
C100 C99 H99A 109.5 . .
C100 C99 H99B 109.5 . .
H99A C99 H99B 109.5 . .
C100 C99 H99C 109.5 . .
H99A C99 H99C 109.5 . .
H99B C99 H99C 109.5 . .
O54 C100 O53 121.1(13) . .
O54 C100 C99 121.3(14) . .
O53 C100 C99 117.6(13) . .
O54 C100 Sm11 58.5(8) . .
O53 C100 Sm11 62.8(7) . .
C99 C100 Sm11 178.7(11) . .
C102 C101 H10A 109.5 . .
C102 C101 H10B 109.5 . .
H10A C101 H10B 109.5 . .
C102 C101 H10C 109.5 . .
H10A C101 H10C 109.5 . .
H10B C101 H10C 109.5 . .
O51 C102 O52 119.4(16) . .
O51 C102 C101 118.8(18) . .
O52 C102 C101 121.6(18) . .
O51 C102 Sm10 58.6(9) . .
O52 C102 Sm10 61.3(9) . .
C101 C102 Sm10 176.3(15) . .
C104 C103 H10D 109.5 . .
C104 C103 H10E 109.5 . .
H10D C103 H10E 109.5 . .
C104 C103 H10F 109.5 . .
H10D C103 H10F 109.5 . .
H10E C103 H10F 109.5 . .
O64 C104 O63 119.6(14) . .
O64 C104 C103 124.0(14) . .
O63 C104 C103 116.3(13) . .
O64 C104 Sm13 57.2(8) . .
O63 C104 Sm13 62.6(7) . .
C103 C104 Sm13 176.1(10) . .
C106 C105 H10G 109.5 . .
C106 C105 H10H 109.5 . .
H10G C105 H10H 109.5 . .
C106 C105 H10I 109.5 . .
H10G C105 H10I 109.5 . .
H10H C105 H10I 109.5 . .
O59 C106 O60 122.1(13) . .
O59 C106 C105 118.7(13) . .
O60 C106 C105 118.8(13) . .
C108 C107 H10J 109.5 . .
C108 C107 H10K 109.5 . .
H10J C107 H10K 109.5 . .
C108 C107 H10L 109.5 . .
H10J C107 H10L 109.5 . .
H10K C107 H10L 109.5 . .
O62 C108 O61 120.2(18) . .
O62 C108 C107 120.5(19) . .
O61 C108 C107 119.1(16) . .
O62 C108 Sm14 60.0(11) . .
O61 C108 Sm14 61.8(9) . .
C107 C108 Sm14 170.8(14) . .
C110 C109 H10M 109.5 . .
C110 C109 H10N 109.5 . .
H10M C109 H10N 109.5 . .
C110 C109 H10O 109.5 . .
H10M C109 H10O 109.5 . .
H10N C109 H10O 109.5 . .
O68 C110 O67 114.9(14) . .
O68 C110 C109 122.6(16) . .
O67 C110 C109 118.8(16) . .
O68 C110 Sm14 58.1(8) . .
O67 C110 Sm14 57.3(8) . .
C109 C110 Sm14 167.8(14) . .
C112 C111 H11B 109.5 . .
C112 C111 H11C 109.5 . .
H11B C111 H11C 109.5 . .
C112 C111 H11D 109.5 . .
H11B C111 H11D 109.5 . .
H11C C111 H11D 109.5 . .
O66 C112 O65 118.8(13) . .
O66 C112 C111 123.0(13) . .
O65 C112 C111 118.1(13) . .
O66 C112 Sm14 59.6(7) . .
O65 C112 Sm14 59.6(7) . .
C111 C112 Sm14 169.3(10) . .
C114 C113 H11E 109.5 . .
C114 C113 H11F 109.5 . .
H11E C113 H11F 109.5 . .
C114 C113 H11G 109.5 . .
H11E C113 H11G 109.5 . .
H11F C113 H11G 109.5 . .
O69 C114 O70 128.4(17) . .
O69 C114 C113 121.5(18) . .
O70 C114 C113 109.7(18) . .
O69 C114 Sm13 62.6(9) . .
O70 C114 Sm13 65.8(9) . .
C113 C114 Sm13 171.2(15) . .
C116 C115 H11H 109.5 . .
C116 C115 H11I 109.5 . .
H11H C115 H11I 109.5 . .
C116 C115 H11J 109.5 . .
H11H C115 H11J 109.5 . .
H11I C115 H11J 109.5 . .
O82 C116 O81 120.9(15) . .
O82 C116 C115 117.4(17) . .
O81 C116 C115 120.7(15) . .
C118 C117 H11K 109.5 . .
C118 C117 H11L 109.5 . .
H11K C117 H11L 109.5 . .
C118 C117 H11M 109.5 . .
H11K C117 H11M 109.5 . .
H11L C117 H11M 109.5 . .
O72 C118 O71 118.1(14) . .
O72 C118 C117 125.6(16) . .
O71 C118 C117 116.4(14) . .
O72 C118 Sm16 56.1(8) . .
O71 C118 Sm16 62.0(7) . .
C117 C118 Sm16 177.6(13) . .
C120 C119 H11N 109.5 . .
C120 C119 H11O 109.5 . .
H11N C119 H11O 109.5 . .
C120 C119 H11P 109.5 . .
H11N C119 H11P 109.5 . .
H11O C119 H11P 109.5 . .
O74 C120 O73 123.9(18) . .
O74 C120 C119 119.8(19) . .
O73 C120 C119 116.3(16) . .
O74 C120 Sm17 61.2(10) . .
O73 C120 Sm17 62.9(8) . .
C119 C120 Sm17 173.9(16) . .
C122 C121 H12B 109.5 . .
C122 C121 H12C 109.5 . .
H12B C121 H12C 109.5 . .
C122 C121 H12D 109.5 . .
H12B C121 H12D 109.5 . .
H12C C121 H12D 109.5 . .
O75 C122 O76 119.5(14) . .
O75 C122 C121 125.2(15) . .
O76 C122 C121 115.3(14) . .
O75 C122 Sm17 59.8(8) . .
O76 C122 Sm17 60.0(7) . .
C121 C122 Sm17 171.9(11) . .
C124 C123 H23E 109.5 . .
C124 C123 H23F 109.5 . .
H23E C123 H23F 109.5 . .
C124 C123 H23G 109.5 . .
H23E C123 H23G 109.5 . .
H23F C123 H23G 109.5 . .
O78 C124 O77 125.0(15) . .
O78 C124 C123 117.9(14) . .
O77 C124 C123 116.7(14) . .
O78 C124 Sm17 66.4(9) . .
O77 C124 Sm17 58.7(8) . .
C123 C124 Sm17 174.4(12) . .
C126 C125 H12E 109.5 . .
C126 C125 H12F 109.5 . .
H12E C125 H12F 109.5 . .
C126 C125 H12G 109.5 . .
H12E C125 H12G 109.5 . .
H12F C125 H12G 109.5 . .
O80 C126 O79 120.9(14) . .
O80 C126 C125 114.0(16) . .
O79 C126 C125 124.7(16) . .
O80 C126 Sm16 61.1(8) . .
O79 C126 Sm16 59.9(8) . .
C125 C126 Sm16 168.0(13) . .
C128 C127 H27H 109.5 . .
C128 C127 H27I 109.5 . .
H27H C127 H27I 109.5 . .
C128 C127 H27J 109.5 . .
H27H C127 H27J 109.5 . .
H27I C127 H27J 109.5 . .
O86 C128 O85 116.9(16) . .
O86 C128 C127 123.9(14) . .
O85 C128 C127 119.3(14) . .
O86 C128 Sm19 55.6(8) . .
O85 C128 Sm19 61.3(8) . .
C127 C128 Sm19 178.5(12) . .
C130 C129 H12H 109.5 . .
C130 C129 H12I 109.5 . .
H12H C129 H12I 109.5 . .
C130 C129 H12J 109.5 . .
H12H C129 H12J 109.5 . .
H12I C129 H12J 109.5 . .
O94 C130 O93 124.1(18) . .
O94 C130 C129 124.6(17) . .
O93 C130 C129 111.3(16) . .
O94 C130 Sm20 61.9(10) . .
O93 C130 Sm20 62.4(10) . .
C129 C130 Sm20 172.0(13) . .
C132 C131 H13B 109.5 . .
C132 C131 H13C 109.5 . .
H13B C131 H13C 109.5 . .
C132 C131 H13D 109.5 . .
H13B C131 H13D 109.5 . .
H13C C131 H13D 109.5 . .
O84 C132 O83 125.1(14) . .
O84 C132 C131 116.8(13) . .
O83 C132 C131 117.8(13) . .
C134 C133 H13E 109.5 . .
C134 C133 H13F 109.5 . .
H13E C133 H13F 109.5 . .
C134 C133 H13G 109.5 . .
H13E C133 H13G 109.5 . .
H13F C133 H13G 109.5 . .
O89 C134 O90 114.6(12) . .
O89 C134 C133 125.5(13) . .
O90 C134 C133 119.9(13) . .
O89 C134 Sm20 57.6(7) . .
O90 C134 Sm20 57.5(7) . .
C133 C134 Sm20 174.3(10) . .
C136 C135 H13H 109.5 . .
C136 C135 H13I 109.5 . .
H13H C135 H13I 109.5 . .
C136 C135 H13J 109.5 . .
H13H C135 H13J 109.5 . .
H13I C135 H13J 109.5 . .
O88 C136 O87 124.9(17) . .
O88 C136 C135 128.5(19) . .
O87 C136 C135 106.5(17) . .
O88 C136 Sm19 60.0(10) . .
O87 C136 Sm19 65.5(9) . .
C135 C136 Sm19 170.7(14) . .
C138 C137 H13K 109.5 . .
C138 C137 H13L 109.5 . .
H13K C137 H13L 109.5 . .
C138 C137 H13M 109.5 . .
H13K C137 H13M 109.5 . .
H13L C137 H13M 109.5 . .
O91 C138 O92 123.8(17) . .
O91 C138 C137 121.0(16) . .
O92 C138 C137 115.1(16) . .
O91 C138 Sm20 61.1(9) . .
O92 C138 Sm20 62.8(9) . .
C137 C138 Sm20 176.9(15) . .
C140 C139 H39K 109.5 . .
C140 C139 H39L 109.5 . .
H39K C139 H39L 109.5 . .
C140 C139 H39M 109.5 . .
H39K C139 H39M 109.5 . .
H39L C139 H39M 109.5 . .
O98 C140 O97 127.4(19) . .
O98 C140 C139 113.9(17) . .
O97 C140 C139 118.6(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm1 O99 2.393(9) .
Sm1 O2 2.401(10) .
Sm1 O100 2.403(9) .
Sm1 O23 2.419(11) .
Sm1 O17 2.423(9) .
Sm1 O11 2.436(11) .
Sm1 O18 2.452(11) .
Sm1 O15 2.473(9) .
Sm1 O16 2.495(11) .
Sm1 C62 2.742(17) .
Sm1 C58 2.878(15) .
Sm1 Sm2 3.5877(11) .
Sm2 O25 2.292(10) .
Sm2 O99 2.367(9) .
Sm2 O100 2.416(9) .
Sm2 O21 2.447(11) .
Sm2 O115 2.453(11) .
Sm2 O24 2.459(12) .
Sm2 O19 2.465(12) .
Sm2 O20 2.502(10) .
Sm2 O23 2.527(10) .
Sm2 C60 2.801(18) .
Sm2 C66 2.810(18) .
Sm2 C64 2.851(19) .
Sm3 O98 2.298(11) 2_656
Sm3 O99 2.316(10) .
Sm3 O21 2.317(10) .
Sm3 O27 2.320(11) .
Sm3 O95 2.347(10) .
Sm3 O11 2.411(10) .
Sm3 O101 2.442(10) .
Sm3 O1 2.511(11) .
Sm3 Sm4 3.9781(11) .
Sm3 Sm5 3.9935(11) .
Sm4 O102 2.353(10) .
Sm4 O4 2.356(11) .
Sm4 O22 2.392(11) .
Sm4 O33 2.398(11) .
Sm4 O101 2.401(11) .
Sm4 O32 2.418(13) .
Sm4 O96 2.451(12) .
Sm4 O31 2.483(11) .
Sm4 O95 2.521(10) .
Sm4 C74 2.78(2) .
Sm4 C72 2.836(15) .
Sm4 Sm5 3.5761(11) .
Sm5 O35 2.337(9) .
Sm5 O102 2.354(10) .
Sm5 O30 2.412(9) .
Sm5 O101 2.416(10) .
Sm5 O34 2.458(13) .
Sm5 O28 2.467(12) .
Sm5 O27 2.490(10) .
Sm5 O29 2.495(11) .
Sm5 O33 2.545(11) .
Sm5 C78 2.786(16) .
Sm5 C70 2.86(2) .
Sm5 C76 2.918(16) .
Sm6 O26 2.287(10) .
Sm6 O30 2.353(9) .
Sm6 O39 2.368(12) .
Sm6 O102 2.368(10) .
Sm6 O37 2.389(13) .
Sm6 O103 2.425(9) .
Sm6 O22 2.427(10) .
Sm6 O3 2.511(11) .
Sm6 Sm7 3.9576(11) .
Sm6 Sm8 3.9644(11) .
Sm7 O6 2.360(12) .
Sm7 O116 2.382(14) .
Sm7 O42 2.394(13) .
Sm7 O103 2.399(9) .
Sm7 O38 2.425(11) .
Sm7 O119 2.437(10) .
Sm7 O41 2.455(13) .
Sm7 O37 2.482(15) .
Sm7 O43 2.493(12) .
Sm7 C84 2.84(3) .
Sm7 C80 2.924(18) .
Sm7 Sm8 3.5899(11) .
Sm8 O119 2.340(10) .
Sm8 O55 2.356(10) .
Sm8 O46 2.455(11) .
Sm8 O103 2.458(10) .
Sm8 O45 2.468(11) .
Sm8 O39 2.496(10) .
Sm8 O40 2.496(11) .
Sm8 O44 2.499(13) .
Sm8 O43 2.552(10) .
Sm8 C88 2.821(17) .
Sm8 C86 2.90(2) .
Sm8 C90 2.905(17) .
Sm9 O46 2.270(11) .
Sm9 O119 2.297(10) .
Sm9 O49 2.343(12) .
Sm9 O36 2.353(11) .
Sm9 O47 2.361(11) .
Sm9 O116 2.403(12) .
Sm9 O105 2.471(9) .
Sm9 O5 2.489(12) .
Sm9 Sm11 3.9583(10) .
Sm9 Sm10 3.9987(11) .
Sm10 O8 2.361(11) .
Sm10 O105 2.368(10) .
Sm10 O51 2.389(9) .
Sm10 O106 2.392(10) .
Sm10 O53 2.417(11) .
Sm10 O56 2.429(10) .
Sm10 O52 2.448(11) .
Sm10 O48 2.471(9) .
Sm10 O47 2.525(11) .
Sm10 C102 2.792(19) .
Sm10 C92 2.814(16) .
Sm10 Sm11 3.5772(11) .
Sm11 O59 2.332(10) .
Sm11 O106 2.348(10) .
Sm11 O58 2.416(10) .
Sm11 O105 2.420(10) .
Sm11 O54 2.433(10) .
Sm11 O50 2.434(11) .
Sm11 O57 2.470(11) .
Sm11 O49 2.487(10) .
Sm11 O53 2.528(10) .
Sm11 C94 2.834(18) .
Sm11 C100 2.844(15) .
Sm11 C98 2.863(13) .
Sm12 O117 2.299(11) .
Sm12 O106 2.349(11) .
Sm12 O58 2.357(11) .
Sm12 O63 2.357(10) .
Sm12 O61 2.361(9) .
Sm12 O56 2.390(10) .
Sm12 O107 2.440(10) .
Sm12 O7 2.542(11) .
Sm12 Sm14 3.9712(10) .
Sm12 Sm13 3.9991(11) .
Sm13 O10 2.343(11) .
Sm13 O114 2.377(11) .
Sm13 O107 2.385(10) .
Sm13 O108 2.403(10) .
Sm13 O69 2.433(11) .
Sm13 O68 2.435(13) .
Sm13 O64 2.438(10) .
Sm13 O70 2.508(13) .
Sm13 O63 2.552(9) .
Sm13 C114 2.741(18) .
Sm13 C104 2.873(15) .
Sm13 Sm14 3.5847(11) .
Sm14 O81 2.340(10) .
Sm14 O108 2.365(9) .
Sm14 O107 2.428(9) .
Sm14 O62 2.444(13) .
Sm14 O65 2.456(11) .
Sm14 O66 2.458(10) .
Sm14 O67 2.477(11) .
Sm14 O61 2.483(9) .
Sm14 O68 2.497(11) .
Sm14 C108 2.82(2) .
Sm14 C112 2.842(14) .
Sm14 C110 2.927(15) .
Sm15 O60 2.296(10) .
Sm15 O73 2.316(10) .
Sm15 O108 2.316(9) .
Sm15 O66 2.331(11) .
Sm15 O71 2.343(11) .
Sm15 O114 2.424(10) .
Sm15 O109 2.427(9) .
Sm15 O9 2.465(11) .
Sm15 Sm17 3.9462(10) .
Sm15 Sm16 3.9824(10) .
Sm16 O118 2.374(10) .
Sm16 O109 2.386(9) .
Sm16 O12 2.402(12) .
Sm16 O78 2.416(12) .
Sm16 O72 2.426(10) .
Sm16 O79 2.428(12) .
Sm16 O80 2.456(11) .
Sm16 O110 2.456(9) .
Sm16 O71 2.556(9) .
Sm16 C126 2.802(15) .
Sm16 C118 2.894(16) .
Sm16 Sm17 3.5975(11) .
Sm17 O110 2.306(9) .
Sm17 O83 2.320(10) .
Sm17 O109 2.438(9) .
Sm17 O74 2.447(12) .
Sm17 O77 2.457(11) .
Sm17 O76 2.463(10) .
Sm17 O75 2.466(11) .
Sm17 O73 2.484(9) .
Sm17 O78 2.624(10) .
Sm17 C120 2.787(19) .
Sm17 C122 2.843(16) .
Sm17 C124 2.863(15) .
Sm18 O82 2.273(10) .
Sm18 O76 2.338(10) .
Sm18 O94 2.346(11) .
Sm18 O110 2.355(10) .
Sm18 O85 2.371(10) .
Sm18 O118 2.392(9) .
Sm18 O111 2.395(9) .
Sm18 O113 2.521(11) .
Sm18 Sm20 3.9700(10) .
Sm18 Sm19 3.9759(10) .
Sm19 O14 2.367(11) .
Sm19 O112 2.381(9) .
Sm19 O104 2.383(10) .
Sm19 O88 2.384(12) .
Sm19 O111 2.396(9) .
Sm19 O92 2.403(13) .
Sm19 O86 2.405(10) .
Sm19 O87 2.503(11) .
Sm19 O85 2.531(9) .
Sm19 C136 2.745(18) .
Sm19 C128 2.883(18) .
Sm19 Sm20 3.5877(11) .
Sm20 O97 2.340(9) .
Sm20 O112 2.394(9) .
Sm20 O111 2.410(11) .
Sm20 O90 2.455(10) .
Sm20 O89 2.463(9) .
Sm20 O94 2.470(10) .
Sm20 O91 2.471(11) .
Sm20 O93 2.479(12) .
Sm20 O92 2.505(11) .
Sm20 C130 2.797(19) .
Sm20 C138 2.818(19) .
Sm20 C134 2.896(14) .
Sm21 O112 2.300(9) .
Sm21 O84 2.306(9) .
Sm21 O20 2.336(10) 2_656
Sm21 O90 2.374(10) .
Sm21 O16 2.385(10) 2_656
Sm21 O104 2.407(10) .
Sm21 O100 2.447(10) 2_656
Sm21 O13 2.483(10) .
Sm21 Sm2 3.9554(10) 2_656
Sm21 Sm1 3.9775(10) 2_656
O1 C2 1.425(17) .
O1 C1 1.523(19) .
O2 C8 1.207(17) .
O3 C10 1.452(18) .
O3 C9 1.54(2) .
O4 C16 1.271(19) .
O5 C18 1.43(2) .
O5 C17 1.49(2) .
O6 C24 1.24(2) .
O7 C26 1.37(2) .
O7 C25 1.533(9) .
O8 C32 1.30(2) .
O9 C34 1.41(2) .
O9 C33 1.45(3) .
O10 C40 1.183(17) .
O11 C7 1.348(17) .
O12 C48 1.24(2) .
O13 C50 1.472(19) .
O13 C49 1.524(18) .
O14 C56 1.280(19) .
O15 C58 1.279(15) .
O16 C58 1.252(16) .
O16 Sm21 2.385(10) 2_656
O17 C62 1.241(17) .
O18 C62 1.272(19) .
O19 C60 1.278(19) .
O20 C60 1.234(18) .
O20 Sm21 2.336(10) 2_656
O21 C66 1.288(18) .
O22 C15 1.323(19) .
O23 C64 1.284(19) .
O24 C64 1.223(19) .
O25 C68 1.280(17) .
O26 C68 1.351(17) .
O27 C70 1.36(2) .
O28 C70 1.29(2) .
O29 C78 1.232(18) .
O30 C78 1.295(17) .
O31 C74 1.23(2) .
O32 C74 1.26(2) .
O33 C76 1.283(17) .
O34 C76 1.321(19) .
O35 C82 1.195(19) .
O36 C82 1.262(19) .
O37 C80 1.278(19) .
O38 C80 1.305(19) .
O39 C86 1.30(2) .
O40 C86 1.30(2) .
O41 C84 1.27(3) .
O42 C84 1.32(3) .
O43 C90 1.322(19) .
O44 C90 1.249(19) .
O45 C88 1.186(18) .
O46 C88 1.399(17) .
O47 C92 1.222(17) .
O48 C92 1.239(17) .
O49 C94 1.284(19) .
O50 C94 1.240(18) .
O51 C102 1.28(2) .
O52 C102 1.32(2) .
O53 C100 1.290(18) .
O54 C100 1.274(17) .
O55 C96 1.274(17) .
O56 C31 1.291(17) .
O57 C98 1.244(16) .
O58 C98 1.281(15) .
O59 C106 1.255(16) .
O60 C106 1.285(15) .
O61 C108 1.30(2) .
O62 C108 1.26(2) .
O63 C104 1.334(17) .
O64 C104 1.227(16) .
O65 C112 1.281(17) .
O66 C112 1.246(16) .
O67 C110 1.318(19) .
O68 C110 1.295(19) .
O69 C114 1.29(2) .
O70 C114 1.32(2) .
O71 C118 1.313(18) .
O72 C118 1.269(17) .
O73 C120 1.34(2) .
O74 C120 1.20(2) .
O75 C122 1.217(18) .
O76 C122 1.359(18) .
O77 C124 1.252(17) .
O78 C124 1.191(16) .
O79 C126 1.278(19) .
O80 C126 1.248(19) .
O81 C116 1.31(2) .
O82 C116 1.291(18) .
O83 C132 1.269(16) .
O84 C132 1.259(16) .
O85 C128 1.276(18) .
O86 C128 1.264(18) .
O87 C136 1.30(2) .
O88 C136 1.19(2) .
O89 C134 1.263(16) .
O90 C134 1.303(16) .
O91 C138 1.20(2) .
O92 C138 1.315(19) .
O93 C130 1.29(2) .
O94 C130 1.197(19) .
O95 C72 1.23(2) .
O96 C72 1.32(2) .
O97 C140 1.25(2) .
O98 C140 1.230(19) .
O98 Sm3 2.298(11) 2_656
O99 H99D 0.9800 .
O100 Sm21 2.447(10) 2_656
O100 H10R 0.9800 .
O101 H10P 0.9800 .
O102 H10Q 0.9800 .
O103 H10T 0.9800 .
O104 C55 1.333(18) .
O105 H10U 0.9800 .
O106 H10V 0.9800 .
O107 H10W 0.9800 .
O108 H10X 0.9800 .
O109 H10Y 0.9800 .
O110 H11Q 0.9800 .
O111 H11R 0.9800 .
O112 H11S 0.9800 .
O113 C42 1.337(18) .
O113 C41 1.426(17) .
O114 C39 1.266(19) .
O115 C66 1.292(19) .
O116 C23 1.24(2) .
O117 C96 1.284(16) .
O118 C47 1.369(18) .
O119 H11T 0.9800 .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C2 C3 1.38(2) .
C2 C7 1.39(2) .
C3 C4 1.42(2) .
C3 H3A 0.9300 .
C4 C5 1.32(2) .
C4 H4A 0.9300 .
C5 C6 1.45(2) .
C5 H5A 0.9300 .
C6 C7 1.41(2) .
C6 C8 1.41(2) .
C8 H8A 0.9300 .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 C11 1.35(2) .
C10 C15 1.36(2) .
C11 C12 1.46(2) .
C11 H11A 0.9300 .
C12 C13 1.46(3) .
C12 H12A 0.9300 .
C13 C14 1.44(3) .
C13 H13A 0.9300 .
C14 C16 1.36(2) .
C14 C15 1.46(2) .
C16 H16A 0.9300 .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C18 C23 1.38(3) .
C18 C19 1.41(2) .
C19 C20 1.50(3) .
C19 H19A 0.9300 .
C20 C21 1.38(3) .
C20 H20A 0.9300 .
C21 C22 1.38(2) .
C21 H21A 0.9300 .
C22 C23 1.43(3) .
C22 C24 1.47(3) .
C24 H24A 0.9300 .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C26 C27 1.42(3) .
C26 C31 1.47(2) .
C27 C28 1.43(3) .
C27 H27A 0.9300 .
C28 C29 1.36(3) .
C28 H28A 0.9300 .
C29 C30 1.38(2) .
C29 H29A 0.9300 .
C30 C32 1.40(2) .
C30 C31 1.47(2) .
C32 H32A 0.9300 .
C33 H33A 0.9600 .
C33 H33B 0.9600 .
C33 H33C 0.9600 .
C34 C35 1.42(2) .
C34 C39 1.46(2) .
C35 C36 1.43(3) .
C35 H35A 0.9300 .
C36 C37 1.41(3) .
C36 H36A 0.9300 .
C37 C38 1.46(2) .
C37 H37A 0.9300 .
C38 C39 1.40(2) .
C38 C40 1.470(9) .
C40 H40A 0.9300 .
C41 H41C 0.9600 .
C41 H41A 0.9600 .
C41 H41B 0.9600 .
C42 C43 1.36(3) .
C42 C47 1.49(2) .
C43 C44 1.51(3) .
C43 H43A 0.9300 .
C44 C45 1.46(3) .
C44 H44A 0.9300 .
C45 C46 1.462(10) .
C45 H45A 0.9300 .
C46 C48 1.40(2) .
C46 C47 1.43(2) .
C48 H48A 0.9300 .
C49 H49A 0.9600 .
C49 H49B 0.9600 .
C49 H49C 0.9600 .
C50 C55 1.38(2) .
C50 C51 1.40(2) .
C51 C52 1.48(3) .
C51 H51A 0.9300 .
C52 C53 1.31(3) .
C52 H52A 0.9300 .
C53 C54 1.50(2) .
C53 H53A 0.9300 .
C54 C55 1.41(2) .
C54 C56 1.46(2) .
C56 H56A 0.9300 .
C57 C58 1.457(19) .
C57 H57A 0.9600 .
C57 H57B 0.9600 .
C57 H57C 0.9600 .
C59 C60 1.59(2) .
C59 H59A 0.9600 .
C59 H59B 0.9600 .
C59 H59C 0.9600 .
C61 C62 1.59(3) .
C61 H61A 0.9600 .
C61 H61B 0.9600 .
C61 H61C 0.9600 .
C63 C64 1.53(2) .
C63 H63A 0.9600 .
C63 H63B 0.9600 .
C63 H63C 0.9600 .
C65 C66 1.53(2) .
C65 H65A 0.9600 .
C65 H65B 0.9600 .
C65 H65C 0.9600 .
C67 C68 1.44(2) .
C67 H67A 0.9600 .
C67 H67B 0.9600 .
C67 H67C 0.9600 .
C69 C70 1.43(3) .
C69 H69A 0.9600 .
C69 H69B 0.9600 .
C69 H69C 0.9600 .
C71 C72 1.533(10) .
C71 H71A 0.9600 .
C71 H71B 0.9600 .
C71 H71C 0.9600 .
C73 C74 1.54(3) .
C73 H73A 0.9600 .
C73 H73B 0.9600 .
C73 H73C 0.9600 .
C75 C76 1.42(2) .
C75 H75A 0.9600 .
C75 H75B 0.9600 .
C75 H75C 0.9600 .
C77 C78 1.57(2) .
C77 H77A 0.9600 .
C77 H77B 0.9600 .
C77 H77C 0.9600 .
C79 C80 1.54(2) .
C79 H79A 0.9600 .
C79 H79B 0.9600 .
C79 H79C 0.9600 .
C81 C82 1.59(2) .
C81 H81A 0.9600 .
C81 H81B 0.9600 .
C81 H81C 0.9600 .
C83 C84 1.50(3) .
C83 H83A 0.9600 .
C83 H83B 0.9600 .
C83 H83C 0.9600 .
C85 C86 1.52(3) .
C85 H85A 0.9600 .
C85 H85B 0.9600 .
C85 H85C 0.9600 .
C87 C88 1.50(2) .
C87 H87A 0.9600 .
C87 H87B 0.9600 .
C87 H87C 0.9600 .
C89 C90 1.53(2) .
C89 H89A 0.9600 .
C89 H89B 0.9600 .
C89 H89C 0.9600 .
C91 C92 1.60(2) .
C91 H91A 0.9600 .
C91 H91B 0.9600 .
C91 H91C 0.9600 .
C93 C94 1.59(3) .
C93 H93A 0.9600 .
C93 H93B 0.9600 .
C93 H93C 0.9600 .
C95 C96 1.56(2) .
C95 H95A 0.9600 .
C95 H95B 0.9600 .
C95 H95C 0.9600 .
C97 C98 1.54(2) .
C97 H97A 0.9600 .
C97 H97B 0.9600 .
C97 H97C 0.9600 .
C99 C100 1.556(19) .
C99 H99A 0.9600 .
C99 H99B 0.9600 .
C99 H99C 0.9600 .
C101 C102 1.61(3) .
C101 H10A 0.9600 .
C101 H10B 0.9600 .
C101 H10C 0.9600 .
C103 C104 1.526(19) .
C103 H10D 0.9600 .
C103 H10E 0.9600 .
C103 H10F 0.9600 .
C105 C106 1.50(2) .
C105 H10G 0.9600 .
C105 H10H 0.9600 .
C105 H10I 0.9600 .
C107 C108 1.57(3) .
C107 H10J 0.9600 .
C107 H10K 0.9600 .
C107 H10L 0.9600 .
C109 C110 1.526(9) .
C109 H10M 0.9600 .
C109 H10N 0.9600 .
C109 H10O 0.9600 .
C111 C112 1.464(19) .
C111 H11B 0.9600 .
C111 H11C 0.9600 .
C111 H11D 0.9600 .
C113 C114 1.61(3) .
C113 H11E 0.9600 .
C113 H11F 0.9600 .
C113 H11G 0.9600 .
C115 C116 1.47(2) .
C115 H11H 0.9600 .
C115 H11I 0.9600 .
C115 H11J 0.9600 .
C117 C118 1.47(2) .
C117 H11K 0.9600 .
C117 H11L 0.9600 .
C117 H11M 0.9600 .
C119 C120 1.57(2) .
C119 H11N 0.9600 .
C119 H11O 0.9600 .
C119 H11P 0.9600 .
C121 C122 1.51(2) .
C121 H12B 0.9600 .
C121 H12C 0.9600 .
C121 H12D 0.9600 .
C123 C124 1.53(2) .
C123 H23E 0.9600 .
C123 H23F 0.9600 .
C123 H23G 0.9600 .
C125 C126 1.56(2) .
C125 H12E 0.9600 .
C125 H12F 0.9600 .
C125 H12G 0.9600 .
C127 C128 1.52(2) .
C127 H27H 0.9600 .
C127 H27I 0.9600 .
C127 H27J 0.9600 .
C129 C130 1.54(2) .
C129 H12H 0.9600 .
C129 H12I 0.9600 .
C129 H12J 0.9600 .
C131 C132 1.55(2) .
C131 H13B 0.9600 .
C131 H13C 0.9600 .
C131 H13D 0.9600 .
C133 C134 1.511(19) .
C133 H13E 0.9600 .
C133 H13F 0.9600 .
C133 H13G 0.9600 .
C135 C136 1.57(2) .
C135 H13H 0.9600 .
C135 H13I 0.9600 .
C135 H13J 0.9600 .
C137 C138 1.52(2) .
C137 H13K 0.9600 .
C137 H13L 0.9600 .
C137 H13M 0.9600 .
C139 C140 1.56(2) .
C139 H39K 0.9600 .
C139 H39L 0.9600 .
C139 H39M 0.9600 .
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 0.821 -0.058 0.256 7700 5178 ' '
