#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/32/7003233.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_7003233
loop_
_publ_author_name
'Dyer, Hellen E.'
'Huijser, Saskia'
'Schwarz, Andrew D.'
'Wang, Chao'
'Duchateau, Robbert'
'Mountford, Philip'
_publ_section_title
;
 Zwitterionic bis(phenolate)amine lanthanide complexes for the
 ring-opening polymerisation of cyclic esters
;
_journal_issue                   1
_journal_name_full               'Dalton Transactions'
_journal_page_first              32
_journal_paper_doi               10.1039/b714583g
_journal_year                    2008
_chemical_formula_moiety         'C66 H103 N2 O4 Sm1, 0.825 (C5 H12)'
_chemical_formula_sum            'C70.125 H112.9 N2 O4 Sm'
_chemical_formula_weight         1198.48
_chemical_name_common            'Sm(O2N_Pr)(HO2N_Pr) . 0.825 (C5 H12)'
_chemical_name_systematic
;
Sm(O2N_Pr)(HO2N_Pr) . 0.825 (C5 H12)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 106.5226(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.9701(2)
_cell_length_b                   19.7923(2)
_cell_length_c                   31.0532(3)
_cell_measurement_reflns_used    23561
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     14713.3(2)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.846
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.09
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            34731
_diffrn_reflns_theta_full        25.509
_diffrn_reflns_theta_max         28.662
_diffrn_reflns_theta_min         0.851
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.840
_exptl_absorpt_correction_T_max  0.88
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.082
_exptl_crystal_description       block
_exptl_crystal_F_000             5133.202
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.13
_refine_diff_density_min         -1.39
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9471
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1357
_refine_ls_number_reflns         22589
_refine_ls_number_restraints     62
_refine_ls_R_factor_all          0.1251
_refine_ls_R_factor_gt           0.0825
_refine_ls_shift/su_max          0.007
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)]
where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)²]²
Ai are:
5.19 -0.849 2.17 0.572 -1.04
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1269
_refine_ls_wR_factor_gt          0.082
_refine_ls_wR_factor_ref         0.0882
_reflns_limit_h_max              30
_reflns_limit_h_min              -31
_reflns_limit_k_max              26
_reflns_limit_k_min              0
_reflns_limit_l_max              39
_reflns_limit_l_min              0
_reflns_number_gt                22589
_reflns_number_total             32041
_reflns_threshold_expression     I>3.0σ(I)
_cod_data_source_file            b714583g.txt
_cod_data_source_block           Compound_3Me
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_original_formula_sum        'C70.125 H112.90 N2 O4 Sm1'
_cod_database_code               7003233
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y+1/2,-z+1/2
x,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Sm1 Sm 0.762037(12) 1.204640(14) 0.786913(10) 0.0141 1.0000 Uani . U . . . .
N1 N 0.7476(2) 1.2631(2) 0.70937(17) 0.0164 1.0000 Uani . U . . . .
N2 N 0.7179(2) 1.0297(2) 0.80886(17) 0.0173 1.0000 Uani . U . . . .
O1 O 0.81384(18) 1.1436(2) 0.75389(16) 0.0209 1.0000 Uani . U . . . .
O2 O 0.77318(18) 1.3116(2) 0.80338(15) 0.0181 1.0000 Uani . U . . . .
O3 O 0.79165(19) 1.1391(2) 0.84746(15) 0.0209 1.0000 Uani . U . . . .
O4 O 0.67600(17) 1.1675(2) 0.77795(15) 0.0192 1.0000 Uani . U . . . .
C1 C 0.6892(2) 1.2876(3) 0.6943(2) 0.0193 1.0000 Uani . U . . . .
C2 C 0.6714(3) 1.3265(4) 0.6492(2) 0.0308 1.0000 Uani . U . . . .
C3 C 0.6193(4) 1.3690(5) 0.6466(3) 0.0494 1.0000 Uani . U . . . .
C4 C 0.8445(3) 1.1593(3) 0.7258(2) 0.0188 1.0000 Uani . U . . . .
C5 C 0.9031(3) 1.1435(3) 0.7358(2) 0.0199 1.0000 Uani . U . . . .
C6 C 0.9296(3) 1.1631(3) 0.7044(2) 0.0251 1.0000 Uani . U . . . .
C7 C 0.9049(3) 1.1964(4) 0.6639(2) 0.0291 1.0000 Uani . U . . . .
C8 C 0.8485(3) 1.2123(3) 0.6556(2) 0.0239 1.0000 Uani . U . . . .
C9 C 0.8184(3) 1.1935(3) 0.6857(2) 0.0200 1.0000 Uani . U . . . .
C10 C 0.7579(3) 1.2143(3) 0.6762(2) 0.0207 1.0000 Uani . U . . . .
C11 C 0.9346(3) 1.1088(3) 0.7799(2) 0.0250 1.0000 Uani . U . . . .
C12 C 0.9278(3) 1.1487(4) 0.8204(2) 0.0326 1.0000 Uani . U . . . .
C13 C 0.9124(3) 1.0365(3) 0.7823(3) 0.0291 1.0000 Uani . U . . . .
C14 C 0.9975(3) 1.1037(4) 0.7857(3) 0.0372 1.0000 Uani . U . . . .
C15 C 0.9408(4) 1.2197(5) 0.6350(3) 0.0480 1.0000 Uani . U . . . .
C16 C 0.9709(6) 1.2849(5) 0.6562(5) 0.0762 1.0000 Uani . U . . . .
C17 C 0.9043(6) 1.2352(9) 0.5870(4) 0.0903 1.0000 Uani . U . . . .
C18 C 0.9834(5) 1.1682(6) 0.6322(4) 0.0633 1.0000 Uani . U . . . .
C19 C 0.7687(3) 1.3727(3) 0.7850(2) 0.0193 1.0000 Uani . U . . . .
C20 C 0.7578(3) 1.4313(3) 0.8077(2) 0.0207 1.0000 Uani . U . . . .
C21 C 0.7483(3) 1.4934(3) 0.7841(2) 0.0248 1.0000 Uani . U . . . .
C22 C 0.7523(3) 1.4998(3) 0.7399(2) 0.0247 1.0000 Uani . U . . . .
C23 C 0.7660(3) 1.4425(3) 0.7200(2) 0.0230 1.0000 Uani . U . . . .
C24 C 0.7738(2) 1.3801(3) 0.7412(2) 0.0169 1.0000 Uani . U . . . .
C25 C 0.7892(2) 1.3200(3) 0.7173(2) 0.0177 1.0000 Uani . U . . . .
C26 C 0.7546(3) 1.4281(3) 0.8568(2) 0.0267 1.0000 Uani . U . . . .
C27 C 0.8097(3) 1.4003(4) 0.8872(2) 0.0363 1.0000 Uani . U . . . .
C28 C 0.7056(4) 1.3824(4) 0.8593(3) 0.0418 1.0000 Uani . U . . . .
C29 C 0.7456(4) 1.4969(4) 0.8751(3) 0.0462 1.0000 Uani . U . . . .
C30 C 0.7398(4) 1.5669(4) 0.7133(3) 0.0394 1.0000 Uani . U . . . .
C31 C 0.6878(5) 1.5563(5) 0.6734(3) 0.0598 1.0000 Uani . U . . . .
C32 C 0.7286(5) 1.6250(4) 0.7427(3) 0.0513 1.0000 Uani . U . . . .
C33 C 0.7889(5) 1.5861(4) 0.6960(4) 0.0586 1.0000 Uani . U . . . .
C34 C 0.6921(3) 0.9839(3) 0.8369(2) 0.0260 1.0000 Uani . U . . . .
C35 C 0.6599(3) 1.0215(4) 0.8637(3) 0.0339 1.0000 Uani . U . . . .
C36 C 0.6951(4) 1.0670(5) 0.9001(3) 0.0494 1.0000 Uani . U . . . .
C37 C 0.8209(3) 1.0910(3) 0.8743(2) 0.0192 1.0000 Uani . U . . . .
C38 C 0.8561(3) 1.1028(3) 0.9176(2) 0.0230 1.0000 Uani . U . . . .
C39 C 0.8819(3) 1.0478(3) 0.9431(2) 0.0277 1.0000 Uani . U . . . .
C40 C 0.8752(3) 0.9809(3) 0.9284(2) 0.0282 1.0000 Uani . U . . . .
C41 C 0.8413(3) 0.9700(3) 0.8850(2) 0.0219 1.0000 Uani . U . . . .
C42 C 0.8148(2) 1.0232(3) 0.8582(2) 0.0193 1.0000 Uani . U . . . .
C43 C 0.7778(2) 1.0115(3) 0.8119(2) 0.0202 1.0000 Uani . U . . . .
C44 C 0.8651(3) 1.1758(3) 0.9371(2) 0.0292 1.0000 Uani . U . . . .
C45 C 0.8096(4) 1.2043(4) 0.9416(3) 0.0447 1.0000 Uani . U . . . .
C46 C 0.8880(3) 1.2228(4) 0.9077(3) 0.0310 1.0000 Uani . U . . . .
C47 C 0.9072(5) 1.1768(5) 0.9837(3) 0.0560 1.0000 Uani . U . . . .
C48 C 0.9045(3) 0.9201(4) 0.9567(3) 0.0414 1.0000 Uani . U . . . .
C49 C 0.9471(5) 0.8893(5) 0.9358(4) 0.0650 1.0000 Uani . U . . . .
C50 C 0.9337(4) 0.9409(5) 1.0052(3) 0.0530 1.0000 Uani . U . . . .
C51 C 0.8602(5) 0.8662(6) 0.9576(5) 0.0818 1.0000 Uani . U . . . .
C52 C 0.6277(2) 1.1335(3) 0.7688(2) 0.0174 1.0000 Uani . U . . . .
C53 C 0.5768(3) 1.1618(3) 0.7721(2) 0.0210 1.0000 Uani . U . . . .
C54 C 0.5295(3) 1.1211(3) 0.7610(3) 0.0261 1.0000 Uani . U . . . .
C55 C 0.5286(3) 1.0531(3) 0.7477(3) 0.0299 1.0000 Uani . U . . . .
C56 C 0.5791(3) 1.0255(3) 0.7468(2) 0.0254 1.0000 Uani . U . . . .
C57 C 0.6279(3) 1.0645(3) 0.7576(2) 0.0200 1.0000 Uani . U . . . .
C58 C 0.6833(3) 1.0330(3) 0.7603(2) 0.0219 1.0000 Uani . U . . . .
C59 C 0.5749(3) 1.2338(3) 0.7903(3) 0.0280 1.0000 Uani . U . . . .
C60 C 0.6133(4) 1.2374(4) 0.8389(3) 0.0376 1.0000 Uani . U . . . .
C61 C 0.5937(3) 1.2855(3) 0.7612(3) 0.0361 1.0000 Uani . U . . . .
C62 C 0.5157(4) 1.2534(4) 0.7914(3) 0.0445 1.0000 Uani . U . . . .
C63 C 0.4757(3) 1.0089(4) 0.7378(3) 0.0426 1.0000 Uani . U . . . .
C64 C 0.4277(8) 1.0448(10) 0.7498(7) 0.046(2) 0.5000 Uiso . U . . . .
C641 C 0.4220(8) 1.0533(10) 0.7259(7) 0.046(2) 0.5000 Uiso . U . . . .
C65 C 0.4682(4) 0.9712(6) 0.6938(4) 0.0609 1.0000 Uani . U . . . .
C66 C 0.4852(5) 0.9549(6) 0.7753(4) 0.0648 1.0000 Uani . U . . . .
Sm101 Sm 0.725154(12) 0.844118(14) 0.624466(10) 0.0140 1.0000 Uani . U . . . .
O101 O 0.74894(18) 0.8711(2) 0.69649(15) 0.0234 1.0000 Uani . U . . . .
O102 O 0.69422(17) 0.7442(2) 0.60097(16) 0.0222 1.0000 Uani . U . . . .
O103 O 0.81187(17) 0.8598(2) 0.62286(15) 0.0216 1.0000 Uani . U . . . .
O104 O 0.70414(18) 0.9273(2) 0.57536(15) 0.0216 1.0000 Uani . U . . . .
N101 N 0.6297(2) 0.8370(2) 0.64538(19) 0.0197 1.0000 Uani . U . . . .
N102 N 0.8064(2) 1.0019(2) 0.61954(18) 0.0179 1.0000 Uani . U . . . .
C101 C 0.5773(3) 0.8567(3) 0.6111(2) 0.0248 1.0000 Uani . U . . . .
C102 C 0.5735(3) 0.9315(4) 0.5993(3) 0.0337 1.0000 Uani . U . . . .
C103 C 0.5190(4) 0.9477(5) 0.5638(3) 0.0487 1.0000 Uani . U . . . .
C104 C 0.7331(3) 0.8477(3) 0.7319(2) 0.0287 1.0000 Uani . . . . . .
C105 C 0.7704(3) 0.8192(3) 0.7701(3) 0.0292 1.0000 Uani . U . . . .
C106 C 0.7487(3) 0.7964(4) 0.8045(3) 0.0342 1.0000 Uani . U . . . .
C107 C 0.6925(4) 0.8000(5) 0.8028(3) 0.0424 1.0000 Uani . U . . . .
C108 C 0.6563(3) 0.8267(4) 0.7644(3) 0.0336 1.0000 Uani . U . . . .
C109 C 0.6757(3) 0.8510(3) 0.7291(3) 0.0272 1.0000 Uani . U . . . .
C110 C 0.6354(3) 0.8783(3) 0.6877(2) 0.0232 1.0000 Uani . U . . . .
C111 C 0.8328(3) 0.8097(3) 0.7734(2) 0.0284 1.0000 Uani . U . . . .
C112 C 0.8396(3) 0.7693(4) 0.7329(3) 0.0387 1.0000 Uani . U . . . .
C113 C 0.8618(3) 0.8786(3) 0.7748(2) 0.0279 1.0000 Uani . U . . . .
C114 C 0.8644(4) 0.7705(5) 0.8161(3) 0.0444 1.0000 Uani . U . . . .
C115 C 0.6718(5) 0.7714(6) 0.8413(4) 0.0585 1.0000 Uani . U . . . .
C116 C 0.7077(6) 0.7942(7) 0.8856(4) 0.0724(15) 1.0000 Uiso . U . . . .
C117 C 0.6799(5) 0.6932(7) 0.8406(4) 0.0724(15) 1.0000 Uiso . U . . . .
C118 C 0.6129(6) 0.8000(7) 0.8387(4) 0.0724(15) 1.0000 Uiso . U . . . .
C119 C 0.6482(2) 0.7066(3) 0.5922(2) 0.0172 1.0000 Uani . U . . . .
C120 C 0.6355(3) 0.6558(3) 0.5578(2) 0.0190 1.0000 Uani . U . . . .
C121 C 0.5863(3) 0.6184(3) 0.5519(2) 0.0217 1.0000 Uani . U . . . .
C122 C 0.5499(3) 0.6275(3) 0.5780(2) 0.0220 1.0000 Uani . U . . . .
C123 C 0.5625(3) 0.6776(3) 0.6104(2) 0.0222 1.0000 Uani . U . . . .
C124 C 0.6109(3) 0.7165(3) 0.6180(2) 0.0178 1.0000 Uani . U . . . .
C125 C 0.6253(3) 0.7645(3) 0.6571(2) 0.0212 1.0000 Uani . U . . . .
C126 C 0.6766(3) 0.6413(3) 0.5301(2) 0.0255 1.0000 Uani . U . . . .
C127 C 0.7317(3) 0.6162(4) 0.5610(3) 0.0334 1.0000 Uani . U . . . .
C128 C 0.6864(4) 0.7053(4) 0.5053(3) 0.0365 1.0000 Uani . U . . . .
C129 C 0.6533(3) 0.5863(4) 0.4938(3) 0.0354 1.0000 Uani . U . . . .
C130 C 0.4979(3) 0.5823(4) 0.5706(3) 0.0305 1.0000 Uani . U . . . .
C131 C 0.5182(4) 0.5086(4) 0.5844(3) 0.0458 1.0000 Uani . U . . . .
C132 C 0.4609(4) 0.6028(5) 0.5998(4) 0.0508 1.0000 Uani . U . . . .
C133 C 0.4637(4) 0.5834(5) 0.5214(3) 0.0529 1.0000 Uani . U . . . .
C134 C 0.8374(3) 1.0413(3) 0.5929(2) 0.0262 1.0000 Uani . U . . . .
C135 C 0.8327(5) 1.0083(7) 0.5477(4) 0.0703 1.0000 Uani . U . . . .
C136 C 0.8628(6) 1.0466(8) 0.5204(4) 0.0837 1.0000 Uani . U . . . .
C137 C 0.8676(2) 0.8706(3) 0.6365(2) 0.0185 1.0000 Uani . U . . . .
C138 C 0.9067(3) 0.8247(3) 0.6284(2) 0.0215 1.0000 Uani . U . . . .
C139 C 0.9637(3) 0.8406(4) 0.6456(2) 0.0259 1.0000 Uani . U . . . .
C140 C 0.9833(3) 0.8996(4) 0.6695(2) 0.0247 1.0000 Uani . U . . . .
C141 C 0.9439(3) 0.9448(4) 0.6758(2) 0.0242 1.0000 Uani . U . . . .
C142 C 0.8869(2) 0.9317(3) 0.65951(19) 0.0187 1.0000 Uani . U . . . .
C143 C 0.8440(2) 0.9808(3) 0.6656(2) 0.0208 1.0000 Uani . U . . . .
C144 C 0.8878(3) 0.7586(4) 0.6014(2) 0.0267 1.0000 Uani . U . . . .
C145 C 0.8470(3) 0.7746(4) 0.5551(3) 0.0356 1.0000 Uani . U . . . .
C146 C 0.8599(3) 0.7114(4) 0.6279(3) 0.0352 1.0000 Uani . U . . . .
C147 C 0.9367(3) 0.7205(4) 0.5922(3) 0.0413 1.0000 Uani . U . . . .
C148 C 1.0461(3) 0.9136(4) 0.6900(3) 0.0365 1.0000 Uani . U . . . .
C149 C 1.0611(4) 0.9826(5) 0.6748(4) 0.0620 1.0000 Uani . U . . . .
C150 C 1.0598(4) 0.9131(6) 0.7412(3) 0.0610 1.0000 Uani . U . . . .
C151 C 1.0821(3) 0.8610(5) 0.6761(4) 0.0499 1.0000 Uani . U . . . .
C152 C 0.6932(3) 0.9863(3) 0.5539(2) 0.0201 1.0000 Uani . U . . . .
C153 C 0.6635(3) 0.9924(3) 0.5081(2) 0.0212 1.0000 Uani . U . . . .
C154 C 0.6507(3) 1.0570(3) 0.4899(2) 0.0250 1.0000 Uani . U . . . .
C155 C 0.6679(3) 1.1158(3) 0.5142(2) 0.0257 1.0000 Uani . U . . . .
C156 C 0.7021(3) 1.1089(3) 0.5586(2) 0.0239 1.0000 Uani . U . . . .
C157 C 0.7142(2) 1.0455(3) 0.5779(2) 0.0199 1.0000 Uani . U . . . .
C158 C 0.7542(3) 1.0373(3) 0.6234(2) 0.0217 1.0000 Uani . U . . . .
C159 C 0.6480(3) 0.9291(4) 0.4778(2) 0.0258 1.0000 Uani . U . . . .
C160 C 0.7019(3) 0.8910(4) 0.4784(2) 0.0302 1.0000 Uani . U . . . .
C161 C 0.6082(3) 0.8825(4) 0.4943(3) 0.0346 1.0000 Uani . U . . . .
C162 C 0.6184(3) 0.9474(4) 0.4285(2) 0.0350 1.0000 Uani . U . . . .
C163 C 0.6548(4) 1.1870(4) 0.4930(3) 0.0372 1.0000 Uani . U . . . .
C164 C 0.6388(7) 1.2343(6) 0.5250(4) 0.0856 1.0000 Uani . U . . . .
C165 C 0.6087(6) 1.1835(6) 0.4488(4) 0.0836 1.0000 Uani . U . . . .
C166 C 0.7066(6) 1.2145(6) 0.4827(5) 0.0794 1.0000 Uani . U . . . .
C201 C 0.6115(4) 0.3949(6) 0.1377(4) 0.071(2) 1.0000 Uiso D U . . . .
C202 C 0.5549(5) 0.3668(6) 0.1374(4) 0.0719(17) 1.0000 Uiso D U . . . .
C203 C 0.5402(5) 0.3089(5) 0.1028(4) 0.0683(15) 1.0000 Uiso D U . . . .
C204 C 0.4918(4) 0.2657(5) 0.1067(3) 0.0535(9) 1.0000 Uiso D U . . . .
C205 C 0.4794(5) 0.2114(6) 0.0707(4) 0.0660(17) 1.0000 Uiso D U . . . .
C301 C -0.0212(16) 0.393(2) -0.0373(11) 0.072(5) 0.3000 Uiso D U . . . .
C302 C 0.0141(14) 0.403(2) 0.0115(11) 0.073(5) 0.3000 Uiso D U . . . .
C303 C 0.0687(14) 0.363(2) 0.0281(12) 0.072(5) 0.3000 Uiso D U . . . .
C304 C 0.1085(14) 0.382(2) 0.0744(12) 0.072(5) 0.3000 Uiso D U . . . .
C305 C 0.1589(15) 0.335(2) 0.0786(15) 0.072(5) 0.3000 Uiso D U . . . .
C401 C 0.9009(13) 0.0119(19) 0.1240(11) 0.077(5) 0.3500 Uiso D U . . . .
C402 C 0.8594(12) 0.0460(18) 0.0834(9) 0.077(5) 0.3500 Uiso D U . . . .
C403 C 0.8105(11) 0.0731(17) 0.0988(9) 0.078(4) 0.3500 Uiso D U . . . .
C404 C 0.7745(11) 0.1252(13) 0.0665(11) 0.077(5) 0.3500 Uiso D U . . . .
C405 C 0.7261(13) 0.0861(18) 0.0349(11) 0.077(5) 0.3500 Uiso D U . . . .
H11 H 0.6834 1.3183 0.7181 0.0222 1.0000 Uiso . . . . . .
H12 H 0.6642 1.2474 0.6913 0.0222 1.0000 Uiso . . . . . .
H21 H 0.7025 1.3569 0.6470 0.0357 1.0000 Uiso . . . . . .
H22 H 0.6628 1.2935 0.6238 0.0357 1.0000 Uiso . . . . . .
H31 H 0.6080 1.3940 0.6175 0.0585 1.0000 Uiso . . . . . .
H32 H 0.6277 1.4021 0.6720 0.0585 1.0000 Uiso . . . . . .
H33 H 0.5881 1.3387 0.6488 0.0585 1.0000 Uiso . . . . . .
H61 H 0.9703 1.1526 0.7113 0.0312 1.0000 Uiso . . . . . .
H81 H 0.8290 1.2376 0.6276 0.0295 1.0000 Uiso . . . . . .
H101 H 0.7459 1.2356 0.6458 0.0251 1.0000 Uiso . . . . . .
H102 H 0.7351 1.1729 0.6765 0.0251 1.0000 Uiso . . . . . .
H121 H 0.9487 1.1253 0.8487 0.0373 1.0000 Uiso . . . . . .
H122 H 0.9431 1.1953 0.8200 0.0373 1.0000 Uiso . . . . . .
H123 H 0.8874 1.1514 0.8188 0.0373 1.0000 Uiso . . . . . .
H131 H 0.9336 1.0150 0.8113 0.0353 1.0000 Uiso . . . . . .
H132 H 0.8719 1.0384 0.7805 0.0353 1.0000 Uiso . . . . . .
H133 H 0.9176 1.0092 0.7566 0.0353 1.0000 Uiso . . . . . .
H141 H 1.0161 1.0808 0.8149 0.0434 1.0000 Uiso . . . . . .
H142 H 1.0135 1.1500 0.7857 0.0434 1.0000 Uiso . . . . . .
H143 H 1.0040 1.0768 0.7604 0.0434 1.0000 Uiso . . . . . .
H161 H 0.9951 1.3016 0.6377 0.1011 1.0000 Uiso . . . . . .
H162 H 0.9946 1.2751 0.6874 0.1011 1.0000 Uiso . . . . . .
H163 H 0.9427 1.3201 0.6571 0.1011 1.0000 Uiso . . . . . .
H171 H 0.9287 1.2506 0.5683 0.1148 1.0000 Uiso . . . . . .
H172 H 0.8770 1.2717 0.5881 0.1148 1.0000 Uiso . . . . . .
H173 H 0.8837 1.1935 0.5735 0.1148 1.0000 Uiso . . . . . .
H181 H 1.0061 1.1856 0.6127 0.0849 1.0000 Uiso . . . . . .
H182 H 1.0085 1.1587 0.6630 0.0849 1.0000 Uiso . . . . . .
H183 H 0.9641 1.1255 0.6189 0.0849 1.0000 Uiso . . . . . .
H211 H 0.7384 1.5340 0.7993 0.0313 1.0000 Uiso . . . . . .
H231 H 0.7703 1.4461 0.6891 0.0279 1.0000 Uiso . . . . . .
H251 H 0.8261 1.3024 0.7359 0.0220 1.0000 Uiso . . . . . .
H252 H 0.7926 1.3355 0.6875 0.0220 1.0000 Uiso . . . . . .
H271 H 0.8076 1.3982 0.9189 0.0419 1.0000 Uiso . . . . . .
H272 H 0.8411 1.4307 0.8857 0.0419 1.0000 Uiso . . . . . .
H273 H 0.8163 1.3540 0.8770 0.0419 1.0000 Uiso . . . . . .
H281 H 0.7037 1.3805 0.8911 0.0545 1.0000 Uiso . . . . . .
H282 H 0.6698 1.4013 0.8396 0.0545 1.0000 Uiso . . . . . .
H283 H 0.7114 1.3359 0.8490 0.0545 1.0000 Uiso . . . . . .
H291 H 0.7439 1.4919 0.9068 0.0570 1.0000 Uiso . . . . . .
H292 H 0.7774 1.5274 0.8745 0.0570 1.0000 Uiso . . . . . .
H293 H 0.7098 1.5167 0.8562 0.0570 1.0000 Uiso . . . . . .
H311 H 0.6789 1.5991 0.6557 0.0682 1.0000 Uiso . . . . . .
H312 H 0.6555 1.5434 0.6847 0.0682 1.0000 Uiso . . . . . .
H313 H 0.6951 1.5195 0.6538 0.0682 1.0000 Uiso . . . . . .
H321 H 0.7207 1.6674 0.7245 0.0650 1.0000 Uiso . . . . . .
H322 H 0.7622 1.6318 0.7690 0.0650 1.0000 Uiso . . . . . .
H323 H 0.6957 1.6134 0.7536 0.0650 1.0000 Uiso . . . . . .
H331 H 0.7805 1.6294 0.6789 0.0781 1.0000 Uiso . . . . . .
H332 H 0.8231 1.5918 0.7220 0.0781 1.0000 Uiso . . . . . .
H333 H 0.7955 1.5496 0.6758 0.0781 1.0000 Uiso . . . . . .
H341 H 0.7228 0.9580 0.8582 0.0320 1.0000 Uiso . . . . . .
H342 H 0.6661 0.9518 0.8162 0.0320 1.0000 Uiso . . . . . .
H351 H 0.6410 0.9876 0.8782 0.0435 1.0000 Uiso . . . . . .
H352 H 0.6311 1.0500 0.8425 0.0435 1.0000 Uiso . . . . . .
H361 H 0.6707 1.0899 0.9161 0.0629 1.0000 Uiso . . . . . .
H362 H 0.7239 1.0393 0.9219 0.0629 1.0000 Uiso . . . . . .
H363 H 0.7140 1.1018 0.8862 0.0629 1.0000 Uiso . . . . . .
H391 H 0.9068 1.0567 0.9739 0.0318 1.0000 Uiso . . . . . .
H411 H 0.8357 0.9229 0.8729 0.0258 1.0000 Uiso . . . . . .
H431 H 0.7909 1.0400 0.7903 0.0239 1.0000 Uiso . . . . . .
H432 H 0.7796 0.9627 0.8040 0.0239 1.0000 Uiso . . . . . .
H451 H 0.8157 1.2512 0.9541 0.0571 1.0000 Uiso . . . . . .
H452 H 0.7955 1.1749 0.9622 0.0571 1.0000 Uiso . . . . . .
H453 H 0.7815 1.2054 0.9114 0.0571 1.0000 Uiso . . . . . .
H461 H 0.8933 1.2690 0.9212 0.0359 1.0000 Uiso . . . . . .
H462 H 0.9248 1.2051 0.9056 0.0359 1.0000 Uiso . . . . . .
H463 H 0.8611 1.2249 0.8769 0.0359 1.0000 Uiso . . . . . .
H471 H 0.9122 1.2242 0.9953 0.0602 1.0000 Uiso . . . . . .
H472 H 0.9440 1.1590 0.9817 0.0602 1.0000 Uiso . . . . . .
H473 H 0.8933 1.1479 1.0046 0.0602 1.0000 Uiso . . . . . .
H491 H 0.9657 0.8500 0.9544 0.0717 1.0000 Uiso . . . . . .
H492 H 0.9757 0.9239 0.9346 0.0717 1.0000 Uiso . . . . . .
H493 H 0.9277 0.8735 0.9047 0.0717 1.0000 Uiso . . . . . .
H501 H 0.9523 0.9005 1.0225 0.0579 1.0000 Uiso . . . . . .
H502 H 0.9626 0.9761 1.0053 0.0579 1.0000 Uiso . . . . . .
H503 H 0.9057 0.9596 1.0193 0.0579 1.0000 Uiso . . . . . .
H511 H 0.8787 0.8265 0.9757 0.0868 1.0000 Uiso . . . . . .
H512 H 0.8319 0.8858 0.9711 0.0868 1.0000 Uiso . . . . . .
H513 H 0.8413 0.8511 0.9261 0.0868 1.0000 Uiso . . . . . .
H541 H 0.4936 1.1416 0.7627 0.0314 1.0000 Uiso . . . . . .
H561 H 0.5809 0.9770 0.7383 0.0295 1.0000 Uiso . . . . . .
H581 H 0.7032 1.0607 0.7427 0.0261 1.0000 Uiso . . . . . .
H582 H 0.6775 0.9862 0.7476 0.0261 1.0000 Uiso . . . . . .
H601 H 0.6123 1.2840 0.8510 0.0474 1.0000 Uiso . . . . . .
H602 H 0.6525 1.2260 0.8393 0.0474 1.0000 Uiso . . . . . .
H603 H 0.6001 1.2043 0.8581 0.0474 1.0000 Uiso . . . . . .
H611 H 0.5921 1.3318 0.7736 0.0467 1.0000 Uiso . . . . . .
H612 H 0.6329 1.2753 0.7610 0.0467 1.0000 Uiso . . . . . .
H613 H 0.5684 1.2833 0.7298 0.0467 1.0000 Uiso . . . . . .
H621 H 0.5161 1.3004 0.8034 0.0577 1.0000 Uiso . . . . . .
H622 H 0.5027 1.2213 0.8111 0.0577 1.0000 Uiso . . . . . .
H623 H 0.4897 1.2514 0.7602 0.0577 1.0000 Uiso . . . . . .
H651 H 0.4339 0.9425 0.6875 0.0716 1.0000 Uiso . . . . . .
H652 H 0.4645 1.0043 0.6688 0.0716 1.0000 Uiso . . . . . .
H653 H 0.5016 0.9417 0.6962 0.0716 1.0000 Uiso . . . . . .
H661 H 0.4514 0.9253 0.7699 0.0757 1.0000 Uiso . . . . . .
H662 H 0.4918 0.9777 0.8052 0.0757 1.0000 Uiso . . . . . .
H663 H 0.5184 0.9266 0.7754 0.0757 1.0000 Uiso . . . . . .
H1011 H 0.5451 0.8448 0.6228 0.0297 1.0000 Uiso . . . . . .
H1012 H 0.5747 0.8303 0.5831 0.0297 1.0000 Uiso . . . . . .
H1021 H 0.5755 0.9584 0.6270 0.0405 1.0000 Uiso . . . . . .
H1022 H 0.6055 0.9440 0.5875 0.0405 1.0000 Uiso . . . . . .
H1031 H 0.5176 0.9971 0.5567 0.0567 1.0000 Uiso . . . . . .
H1032 H 0.4867 0.9356 0.5754 0.0567 1.0000 Uiso . . . . . .
H1033 H 0.5167 0.9212 0.5359 0.0567 1.0000 Uiso . . . . . .
H1061 H 0.7752 0.7764 0.8320 0.0412 1.0000 Uiso . . . . . .
H1081 H 0.6155 0.8287 0.7617 0.0425 1.0000 Uiso . . . . . .
H1101 H 0.6479 0.9248 0.6825 0.0292 1.0000 Uiso . . . . . .
H1102 H 0.5978 0.8809 0.6931 0.0292 1.0000 Uiso . . . . . .
H1121 H 0.8802 0.7637 0.7356 0.0466 1.0000 Uiso . . . . . .
H1122 H 0.8211 0.7942 0.7045 0.0466 1.0000 Uiso . . . . . .
H1123 H 0.8219 0.7238 0.7322 0.0466 1.0000 Uiso . . . . . .
H1131 H 0.9021 0.8715 0.7769 0.0337 1.0000 Uiso . . . . . .
H1132 H 0.8586 0.9046 0.8016 0.0337 1.0000 Uiso . . . . . .
H1133 H 0.8434 0.9044 0.7468 0.0337 1.0000 Uiso . . . . . .
H1141 H 0.9045 0.7654 0.8169 0.0515 1.0000 Uiso . . . . . .
H1142 H 0.8619 0.7958 0.8433 0.0515 1.0000 Uiso . . . . . .
H1143 H 0.8473 0.7247 0.8158 0.0515 1.0000 Uiso . . . . . .
H1161 H 0.6933 0.7750 0.9099 0.0867 1.0000 Uiso . . . . . .
H1162 H 0.7071 0.8447 0.8870 0.0867 1.0000 Uiso . . . . . .
H1163 H 0.7468 0.7784 0.8896 0.0867 1.0000 Uiso . . . . . .
H1171 H 0.6671 0.6719 0.8652 0.0867 1.0000 Uiso . . . . . .
H1172 H 0.7204 0.6826 0.8452 0.0867 1.0000 Uiso . . . . . .
H1173 H 0.6576 0.6747 0.8109 0.0867 1.0000 Uiso . . . . . .
H1181 H 0.6000 0.7811 0.8639 0.0867 1.0000 Uiso . . . . . .
H1182 H 0.6148 0.8504 0.8412 0.0867 1.0000 Uiso . . . . . .
H1183 H 0.5860 0.7869 0.8094 0.0867 1.0000 Uiso . . . . . .
H1211 H 0.5769 0.5834 0.5276 0.0264 1.0000 Uiso . . . . . .
H1231 H 0.5362 0.6861 0.6288 0.0275 1.0000 Uiso . . . . . .
H1251 H 0.6621 0.7504 0.6779 0.0272 1.0000 Uiso . . . . . .
H1252 H 0.5957 0.7607 0.6729 0.0272 1.0000 Uiso . . . . . .
H1271 H 0.7583 0.6069 0.5429 0.0410 1.0000 Uiso . . . . . .
H1272 H 0.7480 0.6516 0.5841 0.0410 1.0000 Uiso . . . . . .
H1273 H 0.7253 0.5739 0.5763 0.0410 1.0000 Uiso . . . . . .
H1281 H 0.7131 0.6949 0.4875 0.0470 1.0000 Uiso . . . . . .
H1282 H 0.7024 0.7417 0.5276 0.0470 1.0000 Uiso . . . . . .
H1283 H 0.6501 0.7211 0.4845 0.0470 1.0000 Uiso . . . . . .
H1291 H 0.6808 0.5781 0.4765 0.0445 1.0000 Uiso . . . . . .
H1292 H 0.6470 0.5435 0.5088 0.0445 1.0000 Uiso . . . . . .
H1293 H 0.6171 0.6021 0.4730 0.0445 1.0000 Uiso . . . . . .
H1311 H 0.4851 0.4782 0.5799 0.0583 1.0000 Uiso . . . . . .
H1312 H 0.5404 0.5080 0.6168 0.0583 1.0000 Uiso . . . . . .
H1313 H 0.5420 0.4927 0.5655 0.0583 1.0000 Uiso . . . . . .
H1321 H 0.4278 0.5721 0.5937 0.0669 1.0000 Uiso . . . . . .
H1322 H 0.4826 0.5995 0.6322 0.0669 1.0000 Uiso . . . . . .
H1323 H 0.4478 0.6504 0.5927 0.0669 1.0000 Uiso . . . . . .
H1331 H 0.4301 0.5538 0.5172 0.0599 1.0000 Uiso . . . . . .
H1332 H 0.4514 0.6307 0.5124 0.0599 1.0000 Uiso . . . . . .
H1333 H 0.4870 0.5663 0.5024 0.0599 1.0000 Uiso . . . . . .
H1341 H 0.8776 1.0441 0.6105 0.0320 1.0000 Uiso . . . . . .
H1342 H 0.8213 1.0879 0.5877 0.0320 1.0000 Uiso . . . . . .
H1351 H 0.8489 0.9617 0.5532 0.0906 1.0000 Uiso . . . . . .
H1352 H 0.7924 1.0052 0.5305 0.0906 1.0000 Uiso . . . . . .
H1361 H 0.8586 1.0227 0.4913 0.1061 1.0000 Uiso . . . . . .
H1362 H 0.9034 1.0496 0.5373 0.1061 1.0000 Uiso . . . . . .
H1363 H 0.8468 1.0931 0.5146 0.1061 1.0000 Uiso . . . . . .
H1391 H 0.9917 0.8077 0.6404 0.0315 1.0000 Uiso . . . . . .
H1411 H 0.9567 0.9878 0.6924 0.0297 1.0000 Uiso . . . . . .
H1431 H 0.8631 1.0217 0.6819 0.0252 1.0000 Uiso . . . . . .
H1432 H 0.8209 0.9591 0.6833 0.0252 1.0000 Uiso . . . . . .
H1451 H 0.8353 0.7317 0.5381 0.0410 1.0000 Uiso . . . . . .
H1452 H 0.8660 0.8045 0.5379 0.0410 1.0000 Uiso . . . . . .
H1453 H 0.8134 0.7983 0.5592 0.0410 1.0000 Uiso . . . . . .
H1461 H 0.8478 0.6690 0.6104 0.0416 1.0000 Uiso . . . . . .
H1462 H 0.8871 0.7002 0.6575 0.0416 1.0000 Uiso . . . . . .
H1463 H 0.8266 0.7345 0.6331 0.0416 1.0000 Uiso . . . . . .
H1471 H 0.9227 0.6785 0.5748 0.0498 1.0000 Uiso . . . . . .
H1472 H 0.9645 0.7082 0.6213 0.0498 1.0000 Uiso . . . . . .
H1473 H 0.9552 0.7500 0.5744 0.0498 1.0000 Uiso . . . . . .
H1491 H 1.1019 0.9912 0.6882 0.0719 1.0000 Uiso . . . . . .
H1492 H 1.0391 1.0184 0.6848 0.0719 1.0000 Uiso . . . . . .
H1493 H 1.0521 0.9834 0.6413 0.0719 1.0000 Uiso . . . . . .
H1501 H 1.1005 0.9222 0.7546 0.0691 1.0000 Uiso . . . . . .
H1502 H 1.0375 0.9490 0.7510 0.0691 1.0000 Uiso . . . . . .
H1503 H 1.0501 0.8681 0.7514 0.0691 1.0000 Uiso . . . . . .
H1511 H 1.1224 0.8719 0.6901 0.0591 1.0000 Uiso . . . . . .
H1512 H 1.0737 0.8153 0.6864 0.0591 1.0000 Uiso . . . . . .
H1513 H 1.0740 0.8610 0.6427 0.0591 1.0000 Uiso . . . . . .
H1541 H 0.6280 1.0610 0.4578 0.0305 1.0000 Uiso . . . . . .
H1561 H 0.7181 1.1500 0.5763 0.0293 1.0000 Uiso . . . . . .
H1581 H 0.7645 1.0828 0.6373 0.0260 1.0000 Uiso . . . . . .
H1582 H 0.7364 1.0099 0.6426 0.0260 1.0000 Uiso . . . . . .
H1601 H 0.6923 0.8499 0.4589 0.0355 1.0000 Uiso . . . . . .
H1602 H 0.7268 0.9212 0.4668 0.0355 1.0000 Uiso . . . . . .
H1603 H 0.7216 0.8770 0.5098 0.0355 1.0000 Uiso . . . . . .
H1611 H 0.5987 0.8420 0.4743 0.0415 1.0000 Uiso . . . . . .
H1612 H 0.6269 0.8676 0.5257 0.0415 1.0000 Uiso . . . . . .
H1613 H 0.5732 0.9077 0.4935 0.0415 1.0000 Uiso . . . . . .
H1621 H 0.6092 0.9050 0.4102 0.0401 1.0000 Uiso . . . . . .
H1622 H 0.6436 0.9762 0.4163 0.0401 1.0000 Uiso . . . . . .
H1623 H 0.5832 0.9726 0.4268 0.0401 1.0000 Uiso . . . . . .
H1641 H 0.6305 1.2799 0.5108 0.1111 1.0000 Uiso . . . . . .
H1642 H 0.6702 1.2379 0.5532 0.1111 1.0000 Uiso . . . . . .
H1643 H 0.6048 1.2166 0.5322 0.1111 1.0000 Uiso . . . . . .
H1651 H 0.6009 1.2300 0.4358 0.0896 1.0000 Uiso . . . . . .
H1652 H 0.5739 1.1649 0.4543 0.0896 1.0000 Uiso . . . . . .
H1653 H 0.6206 1.1536 0.4273 0.0896 1.0000 Uiso . . . . . .
H1661 H 0.6982 1.2605 0.4690 0.1032 1.0000 Uiso . . . . . .
H1662 H 0.7378 1.2177 0.5111 0.1032 1.0000 Uiso . . . . . .
H1663 H 0.7175 1.1837 0.4611 0.1032 1.0000 Uiso . . . . . .
H2011 H 0.6219 0.4326 0.1599 0.0848 1.0000 Uiso . . . . . .
H2012 H 0.6402 0.3583 0.1462 0.0848 1.0000 Uiso . . . . . .
H2013 H 0.6098 0.4122 0.1071 0.0848 1.0000 Uiso . . . . . .
H2021 H 0.5564 0.3492 0.1680 0.0861 1.0000 Uiso . . . . . .
H2022 H 0.5260 0.4032 0.1289 0.0861 1.0000 Uiso . . . . . .
H2031 H 0.5738 0.2794 0.1073 0.0819 1.0000 Uiso . . . . . .
H2032 H 0.5304 0.3291 0.0721 0.0819 1.0000 Uiso . . . . . .
H2041 H 0.5015 0.2440 0.1370 0.0642 1.0000 Uiso . . . . . .
H2042 H 0.4580 0.2949 0.1028 0.0642 1.0000 Uiso . . . . . .
H2051 H 0.4473 0.1831 0.0735 0.0791 1.0000 Uiso . . . . . .
H2052 H 0.5131 0.1821 0.0746 0.0791 1.0000 Uiso . . . . . .
H2053 H 0.4696 0.2330 0.0403 0.0791 1.0000 Uiso . . . . . .
H3011 H -0.0550 0.4225 -0.0436 0.0861 0.3000 Uiso . . . . . .
H3012 H 0.0014 0.4049 -0.0582 0.0861 0.3000 Uiso . . . . . .
H3013 H -0.0328 0.3446 -0.0416 0.0861 0.3000 Uiso . . . . . .
H3021 H 0.0248 0.4528 0.0148 0.0874 0.3000 Uiso . . . . . .
H3022 H -0.0095 0.3925 0.0314 0.0874 0.3000 Uiso . . . . . .
H3031 H 0.0900 0.3686 0.0055 0.0865 0.3000 Uiso . . . . . .
H3032 H 0.0581 0.3146 0.0294 0.0865 0.3000 Uiso . . . . . .
H3041 H 0.1199 0.4302 0.0754 0.0869 0.3000 Uiso . . . . . .
H3042 H 0.0907 0.3727 0.0989 0.0869 0.3000 Uiso . . . . . .
H3051 H 0.1874 0.3430 0.1080 0.0864 0.3000 Uiso . . . . . .
H3052 H 0.1754 0.3441 0.0535 0.0864 0.3000 Uiso . . . . . .
H3053 H 0.1462 0.2866 0.0771 0.0864 0.3000 Uiso . . . . . .
H4011 H 0.9330 -0.0069 0.1147 0.0930 0.3500 Uiso . . . . . .
H4012 H 0.9145 0.0453 0.1485 0.0930 0.3500 Uiso . . . . . .
H4013 H 0.8814 -0.0262 0.1350 0.0930 0.3500 Uiso . . . . . .
H4021 H 0.8784 0.0838 0.0723 0.0928 0.3500 Uiso . . . . . .
H4022 H 0.8452 0.0123 0.0587 0.0928 0.3500 Uiso . . . . . .
H4031 H 0.8263 0.0956 0.1289 0.0933 0.3500 Uiso . . . . . .
H4032 H 0.7865 0.0346 0.1022 0.0933 0.3500 Uiso . . . . . .
H4041 H 0.7969 0.1481 0.0489 0.0930 0.3500 Uiso . . . . . .
H4042 H 0.7596 0.1596 0.0837 0.0930 0.3500 Uiso . . . . . .
H4051 H 0.7014 0.1179 0.0133 0.0924 0.3500 Uiso . . . . . .
H4052 H 0.7413 0.0514 0.0182 0.0924 0.3500 Uiso . . . . . .
H4053 H 0.7040 0.0629 0.0530 0.0924 0.3500 Uiso . . . . . .
H641 H 0.3938 1.0155 0.7429 0.0565 0.5000 Uiso . . . . . .
H642 H 0.4388 1.0572 0.7825 0.0565 0.5000 Uiso . . . . . .
H643 H 0.4179 1.0881 0.7317 0.0565 0.5000 Uiso . . . . . .
H6411 H 0.3877 1.0249 0.7195 0.0565 0.5000 Uiso . . . . . .
H6412 H 0.4225 1.0848 0.7518 0.0565 0.5000 Uiso . . . . . .
H6413 H 0.4203 1.0823 0.6987 0.0565 0.5000 Uiso . . . . . .
H1 H 0.7185 1.0705 0.8198 0.0212 1.0000 Uiso . . . . . .
H2 H 0.7953 0.9645 0.6046 0.0217 1.0000 Uiso . . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Sm -0.1638 3.4418 24.0042 2.4727 19.4258 0.1965 13.4396 14.3996 2.8960 128.0070
2.2096 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 . Sm1 . O1 . 76.14(15) yes
N1 . Sm1 . O2 . 76.10(15) yes
O1 . Sm1 . O2 . 125.77(16) yes
N1 . Sm1 . O3 . 164.60(15) yes
O1 . Sm1 . O3 . 88.62(16) yes
O2 . Sm1 . O3 . 112.21(16) yes
N1 . Sm1 . O4 . 99.05(16) yes
O1 . Sm1 . O4 . 115.69(16) yes
O2 . Sm1 . O4 . 114.03(15) yes
O3 . Sm1 . O4 . 89.43(16) yes
Sm1 . N1 . C1 . 107.7(4) yes
Sm1 . N1 . C10 . 110.2(3) yes
C1 . N1 . C10 . 110.1(5) yes
Sm1 . N1 . C25 . 105.9(3) yes
C1 . N1 . C25 . 112.3(4) yes
C10 . N1 . C25 . 110.6(5) yes
C34 . N2 . C43 . 113.2(5) yes
C34 . N2 . C58 . 112.5(5) yes
C43 . N2 . C58 . 110.3(5) yes
C34 . N2 . H1 . 106.8 no
C43 . N2 . H1 . 106.8 no
C58 . N2 . H1 . 106.9 no
Sm1 . O1 . C4 . 133.2(4) yes
Sm1 . O2 . C19 . 142.6(4) yes
Sm1 . O3 . C37 . 158.6(4) yes
Sm1 . O4 . C52 . 167.8(4) yes
N1 . C1 . C2 . 116.9(5) yes
N1 . C1 . H11 . 107.6 no
C2 . C1 . H11 . 107.5 no
N1 . C1 . H12 . 107.6 no
C2 . C1 . H12 . 107.6 no
H11 . C1 . H12 . 109.5 no
C1 . C2 . C3 . 110.0(6) yes
C1 . C2 . H21 . 109.4 no
C3 . C2 . H21 . 109.4 no
C1 . C2 . H22 . 109.3 no
C3 . C2 . H22 . 109.3 no
H21 . C2 . H22 . 109.4 no
C2 . C3 . H31 . 109.5 no
C2 . C3 . H32 . 109.4 no
H31 . C3 . H32 . 109.5 no
C2 . C3 . H33 . 109.5 no
H31 . C3 . H33 . 109.5 no
H32 . C3 . H33 . 109.4 no
O1 . C4 . C5 . 122.5(6) yes
O1 . C4 . C9 . 118.6(5) yes
C5 . C4 . C9 . 118.9(6) yes
C4 . C5 . C6 . 116.6(6) yes
C4 . C5 . C11 . 121.5(6) yes
C6 . C5 . C11 . 121.9(6) yes
C5 . C6 . C7 . 126.2(6) yes
C5 . C6 . H61 . 116.9 no
C7 . C6 . H61 . 116.9 no
C6 . C7 . C8 . 116.0(6) yes
C6 . C7 . C15 . 119.6(7) yes
C8 . C7 . C15 . 124.0(7) yes
C7 . C8 . C9 . 121.2(6) yes
C7 . C8 . H81 . 119.4 no
C9 . C8 . H81 . 119.4 no
C8 . C9 . C4 . 121.2(6) yes
C8 . C9 . C10 . 119.3(6) yes
C4 . C9 . C10 . 119.4(6) yes
C9 . C10 . N1 . 113.8(5) yes
C9 . C10 . H101 . 108.4 no
N1 . C10 . H101 . 108.4 no
C9 . C10 . H102 . 108.3 no
N1 . C10 . H102 . 108.4 no
H101 . C10 . H102 . 109.5 no
C5 . C11 . C12 . 110.7(5) yes
C5 . C11 . C13 . 110.9(5) yes
C12 . C11 . C13 . 108.2(6) yes
C5 . C11 . C14 . 112.6(6) yes
C12 . C11 . C14 . 106.6(6) yes
C13 . C11 . C14 . 107.6(6) yes
C11 . C12 . H121 . 109.4 no
C11 . C12 . H122 . 109.4 no
H121 . C12 . H122 . 109.5 no
C11 . C12 . H123 . 109.4 no
H121 . C12 . H123 . 109.5 no
H122 . C12 . H123 . 109.6 no
C11 . C13 . H131 . 109.4 no
C11 . C13 . H132 . 109.5 no
H131 . C13 . H132 . 109.5 no
C11 . C13 . H133 . 109.4 no
H131 . C13 . H133 . 109.4 no
H132 . C13 . H133 . 109.5 no
C11 . C14 . H141 . 109.5 no
C11 . C14 . H142 . 109.5 no
H141 . C14 . H142 . 109.5 no
C11 . C14 . H143 . 109.4 no
H141 . C14 . H143 . 109.5 no
H142 . C14 . H143 . 109.5 no
C7 . C15 . C16 . 107.6(8) yes
C7 . C15 . C17 . 110.4(8) yes
C16 . C15 . C17 . 109.2(10) yes
C7 . C15 . C18 . 112.3(7) yes
C16 . C15 . C18 . 109.1(9) yes
C17 . C15 . C18 . 108.3(10) yes
C15 . C16 . H161 . 109.4 no
C15 . C16 . H162 . 109.4 no
H161 . C16 . H162 . 109.5 no
C15 . C16 . H163 . 109.5 no
H161 . C16 . H163 . 109.5 no
H162 . C16 . H163 . 109.6 no
C15 . C17 . H171 . 109.4 no
C15 . C17 . H172 . 109.4 no
H171 . C17 . H172 . 109.4 no
C15 . C17 . H173 . 109.6 no
H171 . C17 . H173 . 109.5 no
H172 . C17 . H173 . 109.5 no
C15 . C18 . H181 . 109.6 no
C15 . C18 . H182 . 109.5 no
H181 . C18 . H182 . 109.5 no
C15 . C18 . H183 . 109.5 no
H181 . C18 . H183 . 109.4 no
H182 . C18 . H183 . 109.4 no
O2 . C19 . C20 . 122.3(6) yes
O2 . C19 . C24 . 119.3(5) yes
C20 . C19 . C24 . 118.4(5) yes
C19 . C20 . C21 . 118.6(6) yes
C19 . C20 . C26 . 121.6(5) yes
C21 . C20 . C26 . 119.8(5) yes
C20 . C21 . C22 . 122.4(5) yes
C20 . C21 . H211 . 118.8 no
C22 . C21 . H211 . 118.8 no
C21 . C22 . C23 . 117.1(6) yes
C21 . C22 . C30 . 122.6(6) yes
C23 . C22 . C30 . 120.3(6) yes
C22 . C23 . C24 . 122.7(6) yes
C22 . C23 . H231 . 118.7 no
C24 . C23 . H231 . 118.6 no
C19 . C24 . C23 . 120.7(5) yes
C19 . C24 . C25 . 119.9(5) yes
C23 . C24 . C25 . 119.4(5) yes
C24 . C25 . N1 . 114.2(5) yes
C24 . C25 . H251 . 108.3 no
N1 . C25 . H251 . 108.3 no
C24 . C25 . H252 . 108.3 no
N1 . C25 . H252 . 108.3 no
H251 . C25 . H252 . 109.5 no
C20 . C26 . C27 . 109.5(6) yes
C20 . C26 . C28 . 109.8(6) yes
C27 . C26 . C28 . 110.1(6) yes
C20 . C26 . C29 . 112.8(6) yes
C27 . C26 . C29 . 107.0(6) yes
C28 . C26 . C29 . 107.7(7) yes
C26 . C27 . H271 . 109.4 no
C26 . C27 . H272 . 109.5 no
H271 . C27 . H272 . 109.5 no
C26 . C27 . H273 . 109.5 no
H271 . C27 . H273 . 109.5 no
H272 . C27 . H273 . 109.5 no
C26 . C28 . H281 . 109.5 no
C26 . C28 . H282 . 109.4 no
H281 . C28 . H282 . 109.4 no
C26 . C28 . H283 . 109.5 no
H281 . C28 . H283 . 109.6 no
H282 . C28 . H283 . 109.5 no
C26 . C29 . H291 . 109.4 no
C26 . C29 . H292 . 109.4 no
H291 . C29 . H292 . 109.4 no
C26 . C29 . H293 . 109.5 no
H291 . C29 . H293 . 109.6 no
H292 . C29 . H293 . 109.5 no
C22 . C30 . C31 . 108.1(7) yes
C22 . C30 . C32 . 111.5(7) yes
C31 . C30 . C32 . 109.0(8) yes
C22 . C30 . C33 . 110.0(7) yes
C31 . C30 . C33 . 109.4(8) yes
C32 . C30 . C33 . 108.8(7) yes
C30 . C31 . H311 . 109.5 no
C30 . C31 . H312 . 109.5 no
H311 . C31 . H312 . 109.5 no
C30 . C31 . H313 . 109.4 no
H311 . C31 . H313 . 109.5 no
H312 . C31 . H313 . 109.4 no
C30 . C32 . H321 . 109.4 no
C30 . C32 . H322 . 109.4 no
H321 . C32 . H322 . 109.5 no
C30 . C32 . H323 . 109.5 no
H321 . C32 . H323 . 109.5 no
H322 . C32 . H323 . 109.5 no
C30 . C33 . H331 . 109.5 no
C30 . C33 . H332 . 109.4 no
H331 . C33 . H332 . 109.5 no
C30 . C33 . H333 . 109.4 no
H331 . C33 . H333 . 109.6 no
H332 . C33 . H333 . 109.5 no
N2 . C34 . C35 . 113.7(5) yes
N2 . C34 . H341 . 108.5 no
C35 . C34 . H341 . 108.4 no
N2 . C34 . H342 . 108.3 no
C35 . C34 . H342 . 108.4 no
H341 . C34 . H342 . 109.5 no
C34 . C35 . C36 . 114.6(6) yes
C34 . C35 . H351 . 108.2 no
C36 . C35 . H351 . 108.2 no
C34 . C35 . H352 . 108.2 no
C36 . C35 . H352 . 108.2 no
H351 . C35 . H352 . 109.4 no
C35 . C36 . H361 . 109.5 no
C35 . C36 . H362 . 109.5 no
H361 . C36 . H362 . 109.5 no
C35 . C36 . H363 . 109.5 no
H361 . C36 . H363 . 109.4 no
H362 . C36 . H363 . 109.5 no
O3 . C37 . C38 . 124.1(5) yes
O3 . C37 . C42 . 117.8(5) yes
C38 . C37 . C42 . 118.1(5) yes
C37 . C38 . C39 . 118.4(6) yes
C37 . C38 . C44 . 120.7(6) yes
C39 . C38 . C44 . 120.9(6) yes
C38 . C39 . C40 . 124.4(6) yes
C38 . C39 . H391 . 117.8 no
C40 . C39 . H391 . 117.8 no
C39 . C40 . C41 . 116.6(6) yes
C39 . C40 . C48 . 124.1(6) yes
C41 . C40 . C48 . 119.3(6) yes
C40 . C41 . C42 . 121.2(6) yes
C40 . C41 . H411 . 119.4 no
C42 . C41 . H411 . 119.4 no
C37 . C42 . C41 . 121.2(6) yes
C37 . C42 . C43 . 117.4(5) yes
C41 . C42 . C43 . 121.4(6) yes
N2 . C43 . C42 . 110.7(5) yes
N2 . C43 . H431 . 109.3 no
C42 . C43 . H431 . 109.2 no
N2 . C43 . H432 . 109.0 no
C42 . C43 . H432 . 109.2 no
H431 . C43 . H432 . 109.5 no
C38 . C44 . C45 . 109.9(6) yes
C38 . C44 . C46 . 111.7(6) yes
C45 . C44 . C46 . 109.3(6) yes
C38 . C44 . C47 . 111.4(6) yes
C45 . C44 . C47 . 107.8(7) yes
C46 . C44 . C47 . 106.6(7) yes
C44 . C45 . H451 . 109.5 no
C44 . C45 . H452 . 109.4 no
H451 . C45 . H452 . 109.5 no
C44 . C45 . H453 . 109.5 no
H451 . C45 . H453 . 109.5 no
H452 . C45 . H453 . 109.5 no
C44 . C46 . H461 . 109.5 no
C44 . C46 . H462 . 109.5 no
H461 . C46 . H462 . 109.4 no
C44 . C46 . H463 . 109.5 no
H461 . C46 . H463 . 109.5 no
H462 . C46 . H463 . 109.4 no
C44 . C47 . H471 . 109.5 no
C44 . C47 . H472 . 109.5 no
H471 . C47 . H472 . 109.4 no
C44 . C47 . H473 . 109.5 no
H471 . C47 . H473 . 109.5 no
H472 . C47 . H473 . 109.5 no
C40 . C48 . C49 . 110.1(7) yes
C40 . C48 . C50 . 111.5(7) yes
C49 . C48 . C50 . 109.4(8) yes
C40 . C48 . C51 . 108.8(7) yes
C49 . C48 . C51 . 108.7(10) yes
C50 . C48 . C51 . 108.2(8) yes
C48 . C49 . H491 . 109.4 no
C48 . C49 . H492 . 109.6 no
H491 . C49 . H492 . 109.5 no
C48 . C49 . H493 . 109.4 no
H491 . C49 . H493 . 109.3 no
H492 . C49 . H493 . 109.6 no
C48 . C50 . H501 . 109.5 no
C48 . C50 . H502 . 109.5 no
H501 . C50 . H502 . 109.3 no
C48 . C50 . H503 . 109.6 no
H501 . C50 . H503 . 109.5 no
H502 . C50 . H503 . 109.5 no
C48 . C51 . H511 . 109.5 no
C48 . C51 . H512 . 109.6 no
H511 . C51 . H512 . 109.6 no
C48 . C51 . H513 . 109.4 no
H511 . C51 . H513 . 109.3 no
H512 . C51 . H513 . 109.4 no
O4 . C52 . C53 . 123.9(5) yes
O4 . C52 . C57 . 118.2(5) yes
C53 . C52 . C57 . 117.9(5) yes
C52 . C53 . C54 . 118.0(6) yes
C52 . C53 . C59 . 121.0(5) yes
C54 . C53 . C59 . 121.0(6) yes
C53 . C54 . C55 . 124.6(6) yes
C53 . C54 . H541 . 117.7 no
C55 . C54 . H541 . 117.7 no
C54 . C55 . C56 . 116.5(6) yes
C54 . C55 . C63 . 122.9(6) yes
C56 . C55 . C63 . 120.4(6) yes
C55 . C56 . C57 . 120.9(6) yes
C55 . C56 . H561 . 119.6 no
C57 . C56 . H561 . 119.6 no
C52 . C57 . C56 . 122.0(6) yes
C52 . C57 . C58 . 117.3(5) yes
C56 . C57 . C58 . 120.6(5) yes
N2 . C58 . C57 . 109.3(5) yes
N2 . C58 . H581 . 109.7 no
C57 . C58 . H581 . 109.5 no
N2 . C58 . H582 . 109.4 no
C57 . C58 . H582 . 109.5 no
H581 . C58 . H582 . 109.4 no
C53 . C59 . C60 . 109.1(6) yes
C53 . C59 . C61 . 110.9(6) yes
C60 . C59 . C61 . 109.8(6) yes
C53 . C59 . C62 . 111.9(6) yes
C60 . C59 . C62 . 107.5(6) yes
C61 . C59 . C62 . 107.6(6) yes
C59 . C60 . H601 . 109.5 no
C59 . C60 . H602 . 109.5 no
H601 . C60 . H602 . 109.5 no
C59 . C60 . H603 . 109.4 no
H601 . C60 . H603 . 109.4 no
H602 . C60 . H603 . 109.4 no
C59 . C61 . H611 . 109.5 no
C59 . C61 . H612 . 109.4 no
H611 . C61 . H612 . 109.6 no
C59 . C61 . H613 . 109.4 no
H611 . C61 . H613 . 109.5 no
H612 . C61 . H613 . 109.4 no
C59 . C62 . H621 . 109.5 no
C59 . C62 . H622 . 109.5 no
H621 . C62 . H622 . 109.5 no
C59 . C62 . H623 . 109.5 no
H621 . C62 . H623 . 109.5 no
H622 . C62 . H623 . 109.4 no
C55 . C63 . C64 . 112.0(9) yes
C55 . C63 . C641 . 111.0(9) yes
C64 . C63 . C641 . 27.5(8) yes
C55 . C63 . C65 . 109.8(7) yes
C64 . C63 . C65 . 122.9(10) yes
C641 . C63 . C65 . 100.8(10) yes
C55 . C63 . C66 . 107.6(7) yes
C64 . C63 . C66 . 95.7(10) yes
C641 . C63 . C66 . 120.2(11) yes
C65 . C63 . C66 . 106.8(8) yes
C63 . C64 . H641 . 110.8 no
C63 . C64 . H642 . 110.6 no
H641 . C64 . H642 . 109.4 no
C63 . C64 . H643 . 109.7 no
H641 . C64 . H643 . 108.3 no
H642 . C64 . H643 . 108.0 no
C63 . C641 . H641 . 96.6 no
C63 . C641 . H643 . 130.4 no
H641 . C641 . H643 . 109.3 no
C63 . C641 . H6411 . 111.3 no
C63 . C641 . H6412 . 110.2 no
H6411 . C641 . H6412 . 108.7 no
C63 . C641 . H6413 . 110.3 no
H6411 . C641 . H6413 . 108.9 no
H6412 . C641 . H6413 . 107.4 no
C63 . C65 . H651 . 109.6 no
C63 . C65 . H652 . 109.6 no
H651 . C65 . H652 . 109.6 no
C63 . C65 . H653 . 109.4 no
H651 . C65 . H653 . 109.4 no
H652 . C65 . H653 . 109.3 no
C63 . C66 . H661 . 109.6 no
C63 . C66 . H662 . 109.6 no
H661 . C66 . H662 . 109.2 no
C63 . C66 . H663 . 109.7 no
H661 . C66 . H663 . 109.4 no
H662 . C66 . H663 . 109.3 no
O101 . Sm101 . O102 . 121.82(17) yes
O101 . Sm101 . O103 . 90.34(16) yes
O102 . Sm101 . O103 . 112.27(16) yes
O101 . Sm101 . O104 . 117.55(17) yes
O102 . Sm101 . O104 . 117.11(17) yes
O103 . Sm101 . O104 . 85.46(16) yes
O101 . Sm101 . N101 . 76.47(16) yes
O102 . Sm101 . N101 . 77.00(15) yes
O103 . Sm101 . N101 . 166.69(17) yes
O104 . Sm101 . N101 . 98.95(16) yes
Sm101 . O101 . C104 . 133.2(4) yes
Sm101 . O102 . C119 . 141.4(4) yes
Sm101 . O103 . C137 . 161.2(4) yes
Sm101 . O104 . C152 . 167.0(4) yes
Sm101 . N101 . C101 . 118.8(4) yes
Sm101 . N101 . C110 . 108.3(3) yes
C101 . N101 . C110 . 109.1(5) yes
Sm101 . N101 . C125 . 104.2(3) yes
C101 . N101 . C125 . 108.5(5) yes
C110 . N101 . C125 . 107.5(5) yes
C134 . N102 . C143 . 112.5(5) yes
C134 . N102 . C158 . 113.1(5) yes
C143 . N102 . C158 . 111.5(5) yes
C134 . N102 . H2 . 106.4 no
C143 . N102 . H2 . 106.4 no
C158 . N102 . H2 . 106.4 no
N101 . C101 . C102 . 114.2(5) yes
N101 . C101 . H1011 . 108.2 no
C102 . C101 . H1011 . 108.3 no
N101 . C101 . H1012 . 108.3 no
C102 . C101 . H1012 . 108.3 no
H1011 . C101 . H1012 . 109.4 no
C101 . C102 . C103 . 111.2(7) yes
C101 . C102 . H1021 . 109.0 no
C103 . C102 . H1021 . 109.1 no
C101 . C102 . H1022 . 109.0 no
C103 . C102 . H1022 . 109.1 no
H1021 . C102 . H1022 . 109.5 no
C102 . C103 . H1031 . 109.4 no
C102 . C103 . H1032 . 109.5 no
H1031 . C103 . H1032 . 109.4 no
C102 . C103 . H1033 . 109.5 no
H1031 . C103 . H1033 . 109.5 no
H1032 . C103 . H1033 . 109.5 no
O101 . C104 . C105 . 123.3(7) yes
O101 . C104 . C109 . 117.4(6) yes
C105 . C104 . C109 . 119.3(7) yes
C104 . C105 . C106 . 117.9(7) yes
C104 . C105 . C111 . 121.3(6) yes
C106 . C105 . C111 . 120.8(6) yes
C105 . C106 . C107 . 123.8(7) yes
C105 . C106 . H1061 . 118.2 no
C107 . C106 . H1061 . 118.0 no
C106 . C107 . C108 . 117.4(7) yes
C106 . C107 . C115 . 120.5(8) yes
C108 . C107 . C115 . 122.1(8) yes
C107 . C108 . C109 . 121.3(7) yes
C107 . C108 . H1081 . 119.3 no
C109 . C108 . H1081 . 119.4 no
C104 . C109 . C108 . 120.3(7) yes
C104 . C109 . C110 . 119.7(6) yes
C108 . C109 . C110 . 120.0(6) yes
N101 . C110 . C109 . 115.1(5) yes
N101 . C110 . H1101 . 108.0 no
C109 . C110 . H1101 . 108.0 no
N101 . C110 . H1102 . 108.1 no
C109 . C110 . H1102 . 108.1 no
H1101 . C110 . H1102 . 109.5 no
C105 . C111 . C112 . 110.6(6) yes
C105 . C111 . C113 . 110.6(5) yes
C112 . C111 . C113 . 108.9(6) yes
C105 . C111 . C114 . 112.1(6) yes
C112 . C111 . C114 . 107.1(6) yes
C113 . C111 . C114 . 107.5(6) yes
C111 . C112 . H1121 . 109.5 no
C111 . C112 . H1122 . 109.5 no
H1121 . C112 . H1122 . 109.4 no
C111 . C112 . H1123 . 109.5 no
H1121 . C112 . H1123 . 109.4 no
H1122 . C112 . H1123 . 109.5 no
C111 . C113 . H1131 . 109.5 no
C111 . C113 . H1132 . 109.4 no
H1131 . C113 . H1132 . 109.5 no
C111 . C113 . H1133 . 109.4 no
H1131 . C113 . H1133 . 109.6 no
H1132 . C113 . H1133 . 109.5 no
C111 . C114 . H1141 . 109.5 no
C111 . C114 . H1142 . 109.6 no
H1141 . C114 . H1142 . 109.4 no
C111 . C114 . H1143 . 109.5 no
H1141 . C114 . H1143 . 109.4 no
H1142 . C114 . H1143 . 109.5 no
C107 . C115 . C116 . 111.2(9) yes
C107 . C115 . C117 . 106.3(9) yes
C116 . C115 . C117 . 105.6(10) yes
C107 . C115 . C118 . 110.3(9) yes
C116 . C115 . C118 . 104.5(10) yes
C117 . C115 . C118 . 118.8(9) yes
C115 . C116 . H1161 . 109.4 no
C115 . C116 . H1162 . 109.4 no
H1161 . C116 . H1162 . 109.6 no
C115 . C116 . H1163 . 109.3 no
H1161 . C116 . H1163 . 109.6 no
H1162 . C116 . H1163 . 109.5 no
C115 . C117 . H1171 . 109.6 no
C115 . C117 . H1172 . 109.4 no
H1171 . C117 . H1172 . 109.3 no
C115 . C117 . H1173 . 109.6 no
H1171 . C117 . H1173 . 109.6 no
H1172 . C117 . H1173 . 109.3 no
C115 . C118 . H1181 . 109.5 no
C115 . C118 . H1182 . 109.5 no
H1181 . C118 . H1182 . 109.4 no
C115 . C118 . H1183 . 109.5 no
H1181 . C118 . H1183 . 109.5 no
H1182 . C118 . H1183 . 109.4 no
O102 . C119 . C120 . 122.6(5) yes
O102 . C119 . C124 . 118.7(5) yes
C120 . C119 . C124 . 118.7(5) yes
C119 . C120 . C121 . 117.9(5) yes
C119 . C120 . C126 . 120.3(5) yes
C121 . C120 . C126 . 121.8(5) yes
C120 . C121 . C122 . 123.3(6) yes
C120 . C121 . H1211 . 118.3 no
C122 . C121 . H1211 . 118.3 no
C121 . C122 . C123 . 117.7(6) yes
C121 . C122 . C130 . 120.1(6) yes
C123 . C122 . C130 . 122.2(6) yes
C122 . C123 . C124 . 121.7(6) yes
C122 . C123 . H1231 . 119.2 no
C124 . C123 . H1231 . 119.2 no
C119 . C124 . C123 . 120.6(5) yes
C119 . C124 . C125 . 120.3(5) yes
C123 . C124 . C125 . 118.8(5) yes
C124 . C125 . N101 . 115.3(5) yes
C124 . C125 . H1251 . 108.0 no
N101 . C125 . H1251 . 108.0 no
C124 . C125 . H1252 . 108.0 no
N101 . C125 . H1252 . 108.0 no
H1251 . C125 . H1252 . 109.5 no
C120 . C126 . C127 . 109.7(6) yes
C120 . C126 . C128 . 110.7(5) yes
C127 . C126 . C128 . 109.8(6) yes
C120 . C126 . C129 . 111.3(5) yes
C127 . C126 . C129 . 108.3(6) yes
C128 . C126 . C129 . 107.0(6) yes
C126 . C127 . H1271 . 109.4 no
C126 . C127 . H1272 . 109.5 no
H1271 . C127 . H1272 . 109.3 no
C126 . C127 . H1273 . 109.6 no
H1271 . C127 . H1273 . 109.5 no
H1272 . C127 . H1273 . 109.5 no
C126 . C128 . H1281 . 109.5 no
C126 . C128 . H1282 . 109.5 no
H1281 . C128 . H1282 . 109.5 no
C126 . C128 . H1283 . 109.5 no
H1281 . C128 . H1283 . 109.5 no
H1282 . C128 . H1283 . 109.4 no
C126 . C129 . H1291 . 109.4 no
C126 . C129 . H1292 . 109.4 no
H1291 . C129 . H1292 . 109.5 no
C126 . C129 . H1293 . 109.5 no
H1291 . C129 . H1293 . 109.5 no
H1292 . C129 . H1293 . 109.5 no
C122 . C130 . C131 . 107.9(6) yes
C122 . C130 . C132 . 112.7(6) yes
C131 . C130 . C132 . 106.8(7) yes
C122 . C130 . C133 . 110.6(7) yes
C131 . C130 . C133 . 109.5(7) yes
C132 . C130 . C133 . 109.3(7) yes
C130 . C131 . H1311 . 109.5 no
C130 . C131 . H1312 . 109.4 no
H1311 . C131 . H1312 . 109.5 no
C130 . C131 . H1313 . 109.4 no
H1311 . C131 . H1313 . 109.5 no
H1312 . C131 . H1313 . 109.5 no
C130 . C132 . H1321 . 109.5 no
C130 . C132 . H1322 . 109.5 no
H1321 . C132 . H1322 . 109.5 no
C130 . C132 . H1323 . 109.5 no
H1321 . C132 . H1323 . 109.4 no
H1322 . C132 . H1323 . 109.4 no
C130 . C133 . H1331 . 109.5 no
C130 . C133 . H1332 . 109.5 no
H1331 . C133 . H1332 . 109.5 no
C130 . C133 . H1333 . 109.4 no
H1331 . C133 . H1333 . 109.5 no
H1332 . C133 . H1333 . 109.5 no
N102 . C134 . C135 . 111.6(6) yes
N102 . C134 . H1341 . 108.9 no
C135 . C134 . H1341 . 109.1 no
N102 . C134 . H1342 . 108.8 no
C135 . C134 . H1342 . 108.9 no
H1341 . C134 . H1342 . 109.4 no
C134 . C135 . C136 . 112.8(10) yes
C134 . C135 . H1351 . 108.5 no
C136 . C135 . H1351 . 108.6 no
C134 . C135 . H1352 . 108.8 no
C136 . C135 . H1352 . 108.8 no
H1351 . C135 . H1352 . 109.3 no
C135 . C136 . H1361 . 109.5 no
C135 . C136 . H1362 . 109.4 no
H1361 . C136 . H1362 . 109.4 no
C135 . C136 . H1363 . 109.4 no
H1361 . C136 . H1363 . 109.7 no
H1362 . C136 . H1363 . 109.5 no
O103 . C137 . C138 . 123.2(6) yes
O103 . C137 . C142 . 117.6(5) yes
C138 . C137 . C142 . 119.2(5) yes
C137 . C138 . C139 . 117.8(6) yes
C137 . C138 . C144 . 121.3(5) yes
C139 . C138 . C144 . 120.9(5) yes
C138 . C139 . C140 . 123.5(6) yes
C138 . C139 . H1391 . 118.2 no
C140 . C139 . H1391 . 118.3 no
C139 . C140 . C141 . 117.5(6) yes
C139 . C140 . C148 . 122.0(6) yes
C141 . C140 . C148 . 120.5(6) yes
C140 . C141 . C142 . 121.5(6) yes
C140 . C141 . H1411 . 119.2 no
C142 . C141 . H1411 . 119.4 no
C137 . C142 . C141 . 120.4(6) yes
C137 . C142 . C143 . 117.8(5) yes
C141 . C142 . C143 . 121.8(6) yes
N102 . C143 . C142 . 109.3(5) yes
N102 . C143 . H1431 . 109.4 no
C142 . C143 . H1431 . 109.5 no
N102 . C143 . H1432 . 109.7 no
C142 . C143 . H1432 . 109.6 no
H1431 . C143 . H1432 . 109.4 no
C138 . C144 . C145 . 110.4(6) yes
C138 . C144 . C146 . 109.7(6) yes
C145 . C144 . C146 . 110.2(6) yes
C138 . C144 . C147 . 112.3(6) yes
C145 . C144 . C147 . 106.2(6) yes
C146 . C144 . C147 . 108.0(6) yes
C144 . C145 . H1451 . 109.5 no
C144 . C145 . H1452 . 109.4 no
H1451 . C145 . H1452 . 109.4 no
C144 . C145 . H1453 . 109.5 no
H1451 . C145 . H1453 . 109.5 no
H1452 . C145 . H1453 . 109.5 no
C144 . C146 . H1461 . 109.5 no
C144 . C146 . H1462 . 109.5 no
H1461 . C146 . H1462 . 109.5 no
C144 . C146 . H1463 . 109.4 no
H1461 . C146 . H1463 . 109.5 no
H1462 . C146 . H1463 . 109.4 no
C144 . C147 . H1471 . 109.5 no
C144 . C147 . H1472 . 109.5 no
H1471 . C147 . H1472 . 109.4 no
C144 . C147 . H1473 . 109.5 no
H1471 . C147 . H1473 . 109.5 no
H1472 . C147 . H1473 . 109.4 no
C140 . C148 . C149 . 110.1(6) yes
C140 . C148 . C150 . 109.2(7) yes
C149 . C148 . C150 . 109.0(8) yes
C140 . C148 . C151 . 112.1(6) yes
C149 . C148 . C151 . 108.0(8) yes
C150 . C148 . C151 . 108.4(7) yes
C148 . C149 . H1491 . 109.5 no
C148 . C149 . H1492 . 109.4 no
H1491 . C149 . H1492 . 109.6 no
C148 . C149 . H1493 . 109.3 no
H1491 . C149 . H1493 . 109.6 no
H1492 . C149 . H1493 . 109.4 no
C148 . C150 . H1501 . 109.5 no
C148 . C150 . H1502 . 109.4 no
H1501 . C150 . H1502 . 109.4 no
C148 . C150 . H1503 . 109.5 no
H1501 . C150 . H1503 . 109.6 no
H1502 . C150 . H1503 . 109.5 no
C148 . C151 . H1511 . 109.5 no
C148 . C151 . H1512 . 109.5 no
H1511 . C151 . H1512 . 109.4 no
C148 . C151 . H1513 . 109.5 no
H1511 . C151 . H1513 . 109.5 no
H1512 . C151 . H1513 . 109.4 no
O104 . C152 . C153 . 123.5(6) yes
O104 . C152 . C157 . 118.1(5) yes
C153 . C152 . C157 . 118.3(6) yes
C152 . C153 . C154 . 118.6(6) yes
C152 . C153 . C159 . 120.9(5) yes
C154 . C153 . C159 . 120.4(6) yes
C153 . C154 . C155 . 123.2(6) yes
C153 . C154 . H1541 . 118.3 no
C155 . C154 . H1541 . 118.5 no
C154 . C155 . C156 . 117.3(6) yes
C154 . C155 . C163 . 122.4(6) yes
C156 . C155 . C163 . 120.1(6) yes
C155 . C156 . C157 . 120.6(6) yes
C155 . C156 . H1561 . 119.7 no
C157 . C156 . H1561 . 119.7 no
C152 . C157 . C156 . 121.5(6) yes
C152 . C157 . C158 . 117.4(5) yes
C156 . C157 . C158 . 120.9(6) yes
N102 . C158 . C157 . 109.7(5) yes
N102 . C158 . H1581 . 109.2 no
C157 . C158 . H1581 . 109.5 no
N102 . C158 . H1582 . 109.5 no
C157 . C158 . H1582 . 109.5 no
H1581 . C158 . H1582 . 109.4 no
C153 . C159 . C160 . 108.9(5) yes
C153 . C159 . C161 . 110.8(5) yes
C160 . C159 . C161 . 110.2(6) yes
C153 . C159 . C162 . 112.3(6) yes
C160 . C159 . C162 . 107.2(6) yes
C161 . C159 . C162 . 107.3(6) yes
C159 . C160 . H1601 . 109.5 no
C159 . C160 . H1602 . 109.5 no
H1601 . C160 . H1602 . 109.5 no
C159 . C160 . H1603 . 109.4 no
H1601 . C160 . H1603 . 109.5 no
H1602 . C160 . H1603 . 109.5 no
C159 . C161 . H1611 . 109.6 no
C159 . C161 . H1612 . 109.5 no
H1611 . C161 . H1612 . 109.6 no
C159 . C161 . H1613 . 109.4 no
H1611 . C161 . H1613 . 109.4 no
H1612 . C161 . H1613 . 109.4 no
C159 . C162 . H1621 . 109.5 no
C159 . C162 . H1622 . 109.5 no
H1621 . C162 . H1622 . 109.4 no
C159 . C162 . H1623 . 109.5 no
H1621 . C162 . H1623 . 109.4 no
H1622 . C162 . H1623 . 109.5 no
C155 . C163 . C164 . 110.5(7) yes
C155 . C163 . C165 . 110.9(7) yes
C164 . C163 . C165 . 110.4(10) yes
C155 . C163 . C166 . 109.1(7) yes
C164 . C163 . C166 . 108.6(10) yes
C165 . C163 . C166 . 107.2(10) yes
C163 . C164 . H1641 . 109.5 no
C163 . C164 . H1642 . 109.7 no
H1641 . C164 . H1642 . 109.6 no
C163 . C164 . H1643 . 109.4 no
H1641 . C164 . H1643 . 109.3 no
H1642 . C164 . H1643 . 109.4 no
C163 . C165 . H1651 . 109.5 no
C163 . C165 . H1652 . 109.4 no
H1651 . C165 . H1652 . 109.4 no
C163 . C165 . H1653 . 109.6 no
H1651 . C165 . H1653 . 109.5 no
H1652 . C165 . H1653 . 109.5 no
C163 . C166 . H1661 . 109.3 no
C163 . C166 . H1662 . 109.4 no
H1661 . C166 . H1662 . 109.4 no
C163 . C166 . H1663 . 109.5 no
H1661 . C166 . H1663 . 109.6 no
H1662 . C166 . H1663 . 109.7 no
C202 . C201 . H2011 . 109.5 no
C202 . C201 . H2012 . 109.4 no
H2011 . C201 . H2012 . 109.5 no
C202 . C201 . H2013 . 109.4 no
H2011 . C201 . H2013 . 109.5 no
H2012 . C201 . H2013 . 109.5 no
C201 . C202 . C203 . 108.1(9) yes
C201 . C202 . H2021 . 109.8 no
C203 . C202 . H2021 . 109.9 no
C201 . C202 . H2022 . 109.8 no
C203 . C202 . H2022 . 109.9 no
H2021 . C202 . H2022 . 109.4 no
C202 . C203 . C204 . 113.5(8) yes
C202 . C203 . H2031 . 108.3 no
C204 . C203 . H2031 . 108.4 no
C202 . C203 . H2032 . 108.3 no
C204 . C203 . H2032 . 108.6 no
H2031 . C203 . H2032 . 109.6 no
C203 . C204 . C205 . 109.9(8) yes
C203 . C204 . H2041 . 109.5 no
C205 . C204 . H2041 . 109.4 no
C203 . C204 . H2042 . 109.2 no
C205 . C204 . H2042 . 109.3 no
H2041 . C204 . H2042 . 109.6 no
C204 . C205 . H2051 . 109.4 no
C204 . C205 . H2052 . 109.6 no
H2051 . C205 . H2052 . 109.4 no
C204 . C205 . H2053 . 109.6 no
H2051 . C205 . H2053 . 109.3 no
H2052 . C205 . H2053 . 109.5 no
C302 . C301 . H3011 . 109.4 no
C302 . C301 . H3012 . 109.8 no
H3011 . C301 . H3012 . 109.5 no
C302 . C301 . H3013 . 108.8 no
H3011 . C301 . H3013 . 109.7 no
H3012 . C301 . H3013 . 109.6 no
C301 . C302 . C303 . 118(3) yes
C301 . C302 . H3021 . 106.7 no
C303 . C302 . H3021 . 106.6 no
C301 . C302 . H3022 . 108.1 no
C303 . C302 . H3022 . 108.1 no
H3021 . C302 . H3022 . 109.1 no
C302 . C303 . C304 . 118(3) yes
C302 . C303 . H3031 . 107.9 no
C304 . C303 . H3031 . 107.4 no
C302 . C303 . H3032 . 106.8 no
C304 . C303 . H3032 . 107.3 no
H3031 . C303 . H3032 . 109.8 no
C303 . C304 . C305 . 103(3) yes
C303 . C304 . H3041 . 111.1 no
C305 . C304 . H3041 . 111.0 no
C303 . C304 . H3042 . 111.1 no
C305 . C304 . H3042 . 111.1 no
H3041 . C304 . H3042 . 109.2 no
C304 . C305 . H3051 . 109.5 no
C304 . C305 . H3052 . 109.4 no
H3051 . C305 . H3052 . 109.7 no
C304 . C305 . H3053 . 109.2 no
H3051 . C305 . H3053 . 109.4 no
H3052 . C305 . H3053 . 109.6 no
C402 . C401 . H4011 . 109.5 no
C402 . C401 . H4012 . 109.8 no
H4011 . C401 . H4012 . 110.2 no
C402 . C401 . H4013 . 109.0 no
H4011 . C401 . H4013 . 108.9 no
H4012 . C401 . H4013 . 109.4 no
C401 . C402 . C403 . 107.9(16) yes
C401 . C402 . H4021 . 109.7 no
C403 . C402 . H4021 . 110.1 no
C401 . C402 . H4022 . 110.1 no
C403 . C402 . H4022 . 109.4 no
H4021 . C402 . H4022 . 109.6 no
C402 . C403 . C404 . 113.6(16) yes
C402 . C403 . H4031 . 108.0 no
C404 . C403 . H4031 . 108.1 no
C402 . C403 . H4032 . 108.9 no
C404 . C403 . H4032 . 108.9 no
H4031 . C403 . H4032 . 109.2 no
C403 . C404 . C405 . 106.7(16) yes
C403 . C404 . H4041 . 110.3 no
C405 . C404 . H4041 . 110.1 no
C403 . C404 . H4042 . 110.1 no
C405 . C404 . H4042 . 109.9 no
H4041 . C404 . H4042 . 109.6 no
C404 . C405 . H4051 . 109.7 no
C404 . C405 . H4052 . 109.5 no
H4051 . C405 . H4052 . 109.7 no
C404 . C405 . H4053 . 109.5 no
H4051 . C405 . H4053 . 109.4 no
H4052 . C405 . H4053 . 109.2 no
C64 . H641 . C641 . 36.2 no
C64 . H643 . C641 . 46.2 no
C64 . H643 . H6412 . 52.7 no
C641 . H643 . H6412 . 98.9 no
H643 . H6412 . C641 . 45.0 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Sm1 . N1 . 2.603(5) yes
Sm1 . O1 . 2.222(4) yes
Sm1 . O2 . 2.176(4) yes
Sm1 . O3 . 2.230(4) yes
Sm1 . O4 . 2.212(4) yes
N1 . C1 . 1.481(7) yes
N1 . C10 . 1.487(7) yes
N1 . C25 . 1.504(7) yes
N2 . C34 . 1.521(8) yes
N2 . C43 . 1.515(7) yes
N2 . C58 . 1.510(8) yes
N2 . H1 . 0.87 yes
O1 . C4 . 1.351(8) yes
O2 . C19 . 1.330(7) yes
O3 . C37 . 1.338(7) yes
O4 . C52 . 1.340(7) yes
C1 . C2 . 1.547(9) yes
C1 . H11 . 1.000 no
C1 . H12 . 1.000 no
C2 . C3 . 1.532(10) yes
C2 . H21 . 0.999 no
C2 . H22 . 1.001 no
C3 . H31 . 1.000 no
C3 . H32 . 1.000 no
C3 . H33 . 1.000 no
C4 . C5 . 1.442(8) yes
C4 . C9 . 1.402(9) yes
C5 . C6 . 1.381(9) yes
C5 . C11 . 1.533(9) yes
C6 . C7 . 1.397(10) yes
C6 . H61 . 1.000 no
C7 . C8 . 1.395(10) yes
C7 . C15 . 1.510(10) yes
C8 . C9 . 1.407(9) yes
C8 . H81 . 1.000 no
C9 . C10 . 1.512(9) yes
C10 . H101 . 1.000 no
C10 . H102 . 1.000 no
C11 . C12 . 1.535(10) yes
C11 . C13 . 1.545(10) yes
C11 . C14 . 1.532(9) yes
C12 . H121 . 1.000 no
C12 . H122 . 1.000 no
C12 . H123 . 0.999 no
C13 . H131 . 1.001 no
C13 . H132 . 0.999 no
C13 . H133 . 1.000 no
C14 . H141 . 1.000 no
C14 . H142 . 1.000 no
C14 . H143 . 1.000 no
C15 . C16 . 1.542(16) yes
C15 . C17 . 1.540(16) yes
C15 . C18 . 1.494(14) yes
C16 . H161 . 1.001 no
C16 . H162 . 1.000 no
C16 . H163 . 0.999 no
C17 . H171 . 1.001 no
C17 . H172 . 1.000 no
C17 . H173 . 0.999 no
C18 . H181 . 1.000 no
C18 . H182 . 1.000 no
C18 . H183 . 1.002 no
C19 . C20 . 1.424(8) yes
C19 . C24 . 1.410(9) yes
C20 . C21 . 1.414(9) yes
C20 . C26 . 1.550(9) yes
C21 . C22 . 1.410(10) yes
C21 . H211 . 1.000 no
C22 . C23 . 1.380(8) yes
C22 . C30 . 1.548(9) yes
C23 . C24 . 1.386(8) yes
C23 . H231 . 1.000 no
C24 . C25 . 1.508(8) yes
C25 . H251 . 1.000 no
C25 . H252 . 1.000 no
C26 . C27 . 1.533(10) yes
C26 . C28 . 1.541(10) yes
C26 . C29 . 1.517(10) yes
C27 . H271 . 1.000 no
C27 . H272 . 1.000 no
C27 . H273 . 1.000 no
C28 . H281 . 1.000 no
C28 . H282 . 1.001 no
C28 . H283 . 0.999 no
C29 . H291 . 1.000 no
C29 . H292 . 1.001 no
C29 . H293 . 0.999 no
C30 . C31 . 1.532(14) yes
C30 . C32 . 1.543(11) yes
C30 . C33 . 1.522(13) yes
C31 . H311 . 1.000 no
C31 . H312 . 1.000 no
C31 . H313 . 1.000 no
C32 . H321 . 1.000 no
C32 . H322 . 1.000 no
C32 . H323 . 0.999 no
C33 . H331 . 0.999 no
C33 . H332 . 1.001 no
C33 . H333 . 0.999 no
C34 . C35 . 1.509(10) yes
C34 . H341 . 1.000 no
C34 . H342 . 1.000 no
C35 . C36 . 1.514(12) yes
C35 . H351 . 1.000 no
C35 . H352 . 1.000 no
C36 . H361 . 1.001 no
C36 . H362 . 0.999 no
C36 . H363 . 1.001 no
C37 . C38 . 1.401(9) yes
C37 . C42 . 1.425(8) yes
C38 . C39 . 1.391(9) yes
C38 . C44 . 1.558(9) yes
C39 . C40 . 1.393(10) yes
C39 . H391 . 0.999 no
C40 . C41 . 1.390(9) yes
C40 . C48 . 1.547(10) yes
C41 . C42 . 1.388(8) yes
C41 . H411 . 1.000 no
C42 . C43 . 1.490(8) yes
C43 . H431 . 1.000 no
C43 . H432 . 1.000 no
C44 . C45 . 1.540(11) yes
C44 . C46 . 1.526(10) yes
C44 . C47 . 1.528(11) yes
C45 . H451 . 1.000 no
C45 . H452 . 1.000 no
C45 . H453 . 1.000 no
C46 . H461 . 1.000 no
C46 . H462 . 1.001 no
C46 . H463 . 1.000 no
C47 . H471 . 1.000 no
C47 . H472 . 1.001 no
C47 . H473 . 0.999 no
C48 . C49 . 1.521(15) yes
C48 . C50 . 1.529(12) yes
C48 . C51 . 1.543(13) yes
C49 . H491 . 1.001 no
C49 . H492 . 0.999 no
C49 . H493 . 1.001 no
C50 . H501 . 1.001 no
C50 . H502 . 1.001 no
C50 . H503 . 0.999 no
C51 . H511 . 1.000 no
C51 . H512 . 0.999 no
C51 . H513 . 1.002 no
C52 . C53 . 1.418(8) yes
C52 . C57 . 1.409(8) yes
C53 . C54 . 1.391(9) yes
C53 . C59 . 1.538(9) yes
C54 . C55 . 1.406(9) yes
C54 . H541 . 0.999 no
C55 . C56 . 1.383(9) yes
C55 . C63 . 1.540(10) yes
C56 . C57 . 1.401(9) yes
C56 . H561 . 1.000 no
C57 . C58 . 1.499(8) yes
C58 . H581 . 1.000 no
C58 . H582 . 1.000 no
C59 . C60 . 1.544(11) yes
C59 . C61 . 1.527(10) yes
C59 . C62 . 1.538(10) yes
C60 . H601 . 1.000 no
C60 . H602 . 1.000 no
C60 . H603 . 1.001 no
C61 . H611 . 0.999 no
C61 . H612 . 1.000 no
C61 . H613 . 1.000 no
C62 . H621 . 1.000 no
C62 . H622 . 1.000 no
C62 . H623 . 1.000 no
C63 . C64 . 1.53(2) yes
C63 . C641 . 1.56(2) yes
C63 . C65 . 1.520(13) yes
C63 . C66 . 1.551(14) yes
C64 . H641 . 0.998 no
C64 . H642 . 1.003 no
C64 . H643 . 1.017 no
C641 . H6411 . 0.996 no
C641 . H6412 . 1.014 no
C641 . H6413 . 1.012 no
C65 . H651 . 0.999 no
C65 . H652 . 1.000 no
C65 . H653 . 1.003 no
C66 . H661 . 1.001 no
C66 . H662 . 1.002 no
C66 . H663 . 1.000 no
Sm101 . O101 . 2.210(5) yes
Sm101 . O102 . 2.173(4) yes
Sm101 . O103 . 2.202(4) yes
Sm101 . O104 . 2.203(4) yes
Sm101 . N101 . 2.647(5) yes
O101 . C104 . 1.352(8) yes
O102 . C119 . 1.331(7) yes
O103 . C137 . 1.352(7) yes
O104 . C152 . 1.335(7) yes
N101 . C101 . 1.485(8) yes
N101 . C110 . 1.521(8) yes
N101 . C125 . 1.492(8) yes
N102 . C134 . 1.501(8) yes
N102 . C143 . 1.527(8) yes
N102 . C158 . 1.515(8) yes
N102 . H2 . 0.87 yes
C101 . C102 . 1.522(10) yes
C101 . H1011 . 1.000 no
C101 . H1012 . 1.000 no
C102 . C103 . 1.523(11) yes
C102 . H1021 . 1.001 no
C102 . H1022 . 0.999 no
C103 . H1031 . 1.001 no
C103 . H1032 . 1.000 no
C103 . H1033 . 0.999 no
C104 . C105 . 1.402(10) yes
C104 . C109 . 1.413(10) yes
C105 . C106 . 1.403(10) yes
C105 . C111 . 1.546(10) yes
C106 . C107 . 1.392(12) yes
C106 . H1061 . 0.999 no
C107 . C108 . 1.379(12) yes
C107 . C115 . 1.540(12) yes
C108 . C109 . 1.405(10) yes
C108 . H1081 . 1.000 no
C109 . C110 . 1.489(10) yes
C110 . H1101 . 1.000 no
C110 . H1102 . 1.000 no
C111 . C112 . 1.539(11) yes
C111 . C113 . 1.539(9) yes
C111 . C114 . 1.546(10) yes
C112 . H1121 . 1.001 no
C112 . H1122 . 1.000 no
C112 . H1123 . 1.000 no
C113 . H1131 . 0.999 no
C113 . H1132 . 1.001 no
C113 . H1133 . 1.000 no
C114 . H1141 . 1.001 no
C114 . H1142 . 1.000 no
C114 . H1143 . 1.000 no
C115 . C116 . 1.481(17) yes
C115 . C117 . 1.563(17) yes
C115 . C118 . 1.557(17) yes
C116 . H1161 . 0.999 no
C116 . H1162 . 1.000 no
C116 . H1163 . 1.000 no
C117 . H1171 . 0.999 no
C117 . H1172 . 1.002 no
C117 . H1173 . 1.000 no
C118 . H1181 . 1.000 no
C118 . H1182 . 1.000 no
C118 . H1183 . 1.000 no
C119 . C120 . 1.436(8) yes
C119 . C124 . 1.403(8) yes
C120 . C121 . 1.400(8) yes
C120 . C126 . 1.540(9) yes
C121 . C122 . 1.392(9) yes
C121 . H1211 . 1.001 no
C122 . C123 . 1.383(9) yes
C122 . C130 . 1.538(9) yes
C123 . C124 . 1.397(8) yes
C123 . H1231 . 1.000 no
C124 . C125 . 1.503(8) yes
C125 . H1251 . 1.000 no
C125 . H1252 . 1.000 no
C126 . C127 . 1.520(10) yes
C126 . C128 . 1.541(10) yes
C126 . C129 . 1.556(9) yes
C127 . H1271 . 1.001 no
C127 . H1272 . 1.001 no
C127 . H1273 . 0.999 no
C128 . H1281 . 1.000 no
C128 . H1282 . 1.000 no
C128 . H1283 . 1.000 no
C129 . H1291 . 1.000 no
C129 . H1292 . 1.000 no
C129 . H1293 . 1.000 no
C130 . C131 . 1.564(11) yes
C130 . C132 . 1.524(10) yes
C130 . C133 . 1.523(12) yes
C131 . H1311 . 0.999 no
C131 . H1312 . 1.000 no
C131 . H1313 . 1.000 no
C132 . H1321 . 1.000 no
C132 . H1322 . 1.000 no
C132 . H1323 . 1.001 no
C133 . H1331 . 1.000 no
C133 . H1332 . 1.000 no
C133 . H1333 . 1.000 no
C134 . C135 . 1.522(12) yes
C134 . H1341 . 1.000 no
C134 . H1342 . 1.000 no
C135 . C136 . 1.490(16) yes
C135 . H1351 . 1.003 no
C135 . H1352 . 0.999 no
C136 . H1361 . 1.000 no
C136 . H1362 . 1.002 no
C136 . H1363 . 0.998 no
C137 . C138 . 1.407(8) yes
C137 . C142 . 1.417(9) yes
C138 . C139 . 1.405(9) yes
C138 . C144 . 1.554(9) yes
C139 . C140 . 1.397(10) yes
C139 . H1391 . 1.001 no
C140 . C141 . 1.383(9) yes
C140 . C148 . 1.541(9) yes
C141 . C142 . 1.394(9) yes
C141 . H1411 . 1.000 no
C142 . C143 . 1.498(8) yes
C143 . H1431 . 1.000 no
C143 . H1432 . 1.000 no
C144 . C145 . 1.540(10) yes
C144 . C146 . 1.536(11) yes
C144 . C147 . 1.530(9) yes
C145 . H1451 . 1.000 no
C145 . H1452 . 1.001 no
C145 . H1453 . 0.999 no
C146 . H1461 . 0.999 no
C146 . H1462 . 1.001 no
C146 . H1463 . 1.000 no
C147 . H1471 . 1.000 no
C147 . H1472 . 1.000 no
C147 . H1473 . 1.000 no
C148 . C149 . 1.527(13) yes
C148 . C150 . 1.529(13) yes
C148 . C151 . 1.516(11) yes
C149 . H1491 . 0.998 no
C149 . H1492 . 1.000 no
C149 . H1493 . 1.001 no
C150 . H1501 . 1.000 no
C150 . H1502 . 1.002 no
C150 . H1503 . 0.999 no
C151 . H1511 . 1.000 no
C151 . H1512 . 1.001 no
C151 . H1513 . 1.000 no
C152 . C153 . 1.410(9) yes
C152 . C157 . 1.407(9) yes
C153 . C154 . 1.398(9) yes
C153 . C159 . 1.547(9) yes
C154 . C155 . 1.389(10) yes
C154 . H1541 . 1.000 no
C155 . C156 . 1.405(10) yes
C155 . C163 . 1.549(9) yes
C156 . C157 . 1.386(9) yes
C156 . H1561 . 1.000 no
C157 . C158 . 1.489(9) yes
C158 . H1581 . 1.000 no
C158 . H1582 . 1.000 no
C159 . C160 . 1.540(9) yes
C159 . C161 . 1.545(10) yes
C159 . C162 . 1.542(9) yes
C160 . H1601 . 1.000 no
C160 . H1602 . 1.000 no
C160 . H1603 . 1.000 no
C161 . H1611 . 0.999 no
C161 . H1612 . 1.000 no
C161 . H1613 . 1.001 no
C162 . H1621 . 1.001 no
C162 . H1622 . 1.000 no
C162 . H1623 . 1.000 no
C163 . C164 . 1.498(12) yes
C163 . C165 . 1.523(14) yes
C163 . C166 . 1.519(14) yes
C164 . H1641 . 1.000 no
C164 . H1642 . 0.999 no
C164 . H1643 . 1.002 no
C165 . H1651 . 1.000 no
C165 . H1652 . 1.001 no
C165 . H1653 . 0.999 no
C166 . H1661 . 1.001 no
C166 . H1662 . 1.000 no
C166 . H1663 . 0.998 no
C201 . C202 . 1.519(9) yes
C201 . H2011 . 1.000 no
C201 . H2012 . 1.000 no
C201 . H2013 . 0.999 no
C202 . C203 . 1.542(9) yes
C202 . H2021 . 1.001 no
C202 . H2022 . 1.000 no
C203 . C204 . 1.514(8) yes
C203 . H2031 . 1.000 no
C203 . H2032 . 0.999 no
C204 . C205 . 1.519(8) yes
C204 . H2041 . 0.997 no
C204 . H2042 . 1.001 no
C205 . H2051 . 1.002 no
C205 . H2052 . 0.999 no
C205 . H2053 . 1.001 no
C301 . C302 . 1.535(10) yes
C301 . H3011 . 1.000 no
C301 . H3012 . 1.000 no
C301 . H3013 . 0.998 no
C301 . C301 . 0.000 yes
C302 . C303 . 1.535(10) yes
C302 . H3021 . 1.015 no
C302 . H3022 . 0.989 no
C303 . C304 . 1.542(10) yes
C303 . H3031 . 0.997 no
C303 . H3032 . 0.999 no
C304 . C305 . 1.537(10) yes
C304 . H3041 . 1.002 no
C304 . H3042 . 1.002 no
C305 . H3051 . 1.000 no
C305 . H3052 . 0.997 no
C305 . H3053 . 1.001 no
C401 . C402 . 1.542(10) yes
C401 . H4011 . 0.999 no
C401 . H4012 . 0.993 no
C401 . H4013 . 1.008 no
C402 . C403 . 1.531(10) yes
C402 . H4021 . 0.998 no
C402 . H4022 . 1.001 no
C403 . C404 . 1.539(10) yes
C403 . H4031 . 1.008 no
C403 . H4032 . 0.995 no
C404 . C405 . 1.532(10) yes
C404 . H4041 . 0.996 no
C404 . H4042 . 1.002 no
C405 . H4051 . 0.997 no
C405 . H4052 . 1.000 no
C405 . H4053 . 1.004 no
