#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:22:20 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179787 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/83/7008317.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_7008317
loop_
_publ_author_name
'Cui, Chunming'
'Shafir, Alexandr'
'Schmidt, Joseph A. R.'
'Oliver, Allen G.'
'Arnold, John'
_publ_section_title
;
 Synthesis and characterization of mono beta-diketiminatosamarium
 amides and hydrocarbyls.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1387
_journal_page_last               1393
_journal_paper_doi               10.1039/b501437a
_journal_year                    2005
_chemical_formula_moiety         '(C62 H88 Cl4 N4 O Sm2), 4.5(C7 H8)'
_chemical_formula_sum            'C153.75 H204 Cl8 N8 O2 Sm4'
_chemical_formula_weight         3081.25
_chemical_name_systematic
;
?
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.8440(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.7660(11)
_cell_length_b                   26.1434(12)
_cell_length_c                   26.7645(12)
_cell_measurement_reflns_used    6291
_cell_measurement_temperature    138(2)
_cell_measurement_theta_max      24.47
_cell_measurement_theta_min      2.22
_cell_volume                     15541.1(12)
_computing_cell_refinement       'Bruker SAINT v5.10'
_computing_data_collection       'Bruker SMART v5.052d'
_computing_data_reduction        'Bruker SAINT v5.10'
_computing_molecular_graphics    SHELXTL-XP
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      138(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       /w\2/q-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0775
_diffrn_reflns_av_sigmaI/netI    0.1253
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            68628
_diffrn_reflns_theta_full        24.69
_diffrn_reflns_theta_max         24.69
_diffrn_reflns_theta_min         1.63
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.677
_exptl_absorpt_correction_T_max  0.7871
_exptl_absorpt_correction_T_min  0.6891
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            block
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       yellow
_exptl_crystal_F_000             6330
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.354
_refine_diff_density_min         -1.817
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1436
_refine_ls_number_reflns         25619
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.1308
_refine_ls_R_factor_gt           0.0615
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0829P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1556
_refine_ls_wR_factor_ref         0.1748
_reflns_number_gt                13270
_reflns_number_total             25619
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b501437a.txt
_cod_data_source_block           NacSmCl2(THF)SmCl2Nac
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7008317
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.36000(2) 0.292058(19) 0.83046(2) 0.02792(15) Uani 1 1 d . . .
Sm2 Sm 0.32321(2) 0.289619(18) 0.962059(19) 0.02460(14) Uani 1 1 d . . .
Sm11 Sm 0.76707(2) 0.301804(19) 0.58518(2) 0.02629(14) Uani 1 1 d . . .
Sm12 Sm 0.80226(2) 0.30350(2) 0.45237(2) 0.02782(15) Uani 1 1 d . . .
Cl1 Cl 0.38144(14) 0.22314(10) 0.91372(11) 0.0486(8) Uani 1 1 d . . .
Cl2 Cl 0.25606(12) 0.29713(11) 0.85109(10) 0.0462(7) Uani 1 1 d . . .
Cl3 Cl 0.38972(14) 0.35381(10) 0.91919(11) 0.0457(8) Uani 1 1 d . . .
Cl4 Cl 0.38119(13) 0.24015(10) 1.04981(10) 0.0433(7) Uani 1 1 d . . .
Cl11 Cl 0.73879(14) 0.36677(10) 0.49900(11) 0.0475(8) Uani 1 1 d . . .
Cl12 Cl 0.74263(13) 0.23599(10) 0.49906(11) 0.0417(7) Uani 1 1 d . . .
Cl13 Cl 0.86999(12) 0.30658(11) 0.56305(10) 0.0460(7) Uani 1 1 d . . .
Cl14 Cl 0.74802(13) 0.25186(11) 0.36476(10) 0.0464(7) Uani 1 1 d . . .
O1 O 0.4683(3) 0.2918(2) 0.8507(2) 0.0369(18) Uani 1 1 d . . .
O101 O 0.6600(3) 0.3008(2) 0.5634(2) 0.0351(17) Uani 1 1 d . . .
N1 N 0.3448(4) 0.3461(3) 0.7547(3) 0.031(2) Uani 1 1 d . . .
N2 N 0.3485(3) 0.2333(3) 0.7607(3) 0.032(2) Uani 1 1 d . . .
N3 N 0.3147(3) 0.3625(3) 1.0111(3) 0.0260(19) Uani 1 1 d . . .
N4 N 0.2271(4) 0.2756(3) 0.9678(3) 0.037(2) Uani 1 1 d . . .
N101 N 0.7799(4) 0.3542(3) 0.6618(3) 0.030(2) Uani 1 1 d . . .
N102 N 0.7775(3) 0.2421(3) 0.6551(3) 0.0281(19) Uani 1 1 d . . .
N103 N 0.8062(3) 0.3772(3) 0.4020(3) 0.035(2) Uani 1 1 d . . .
N104 N 0.8988(3) 0.2950(3) 0.4439(3) 0.032(2) Uani 1 1 d . . .
C1 C 0.3525(5) 0.3775(4) 0.6692(4) 0.050(3) Uani 1 1 d . . .
H1A H 0.3442 0.4103 0.6829 0.074 Uiso 1 1 calc R . .
H1B H 0.3206 0.3700 0.6348 0.074 Uiso 1 1 calc R . .
H1C H 0.3913 0.3793 0.6641 0.074 Uiso 1 1 calc R . .
C2 C 0.3546(4) 0.3356(4) 0.7086(4) 0.029(2) Uani 1 1 d . . .
C3 C 0.3658(5) 0.2876(4) 0.6944(4) 0.035(3) Uani 1 1 d . . .
H3A H 0.3808 0.2867 0.6659 0.042 Uiso 1 1 calc R . .
C4 C 0.3591(4) 0.2398(4) 0.7142(4) 0.031(2) Uani 1 1 d . . .
C5 C 0.3626(5) 0.1931(4) 0.6806(4) 0.045(3) Uani 1 1 d . . .
H5A H 0.3572 0.1618 0.6986 0.067 Uiso 1 1 calc R . .
H5B H 0.4019 0.1924 0.6765 0.067 Uiso 1 1 calc R . .
H5C H 0.3307 0.1954 0.6453 0.067 Uiso 1 1 calc R . .
C6 C 0.3309(5) 0.1828(4) 0.7731(4) 0.031(2) Uani 1 1 d . . .
C7 C 0.2701(5) 0.1751(4) 0.7624(4) 0.038(3) Uani 1 1 d . . .
C8 C 0.2524(5) 0.1276(4) 0.7771(5) 0.058(3) Uani 1 1 d . . .
H8A H 0.2110 0.1210 0.7702 0.069 Uiso 1 1 calc R . .
C9 C 0.2951(6) 0.0904(4) 0.8018(5) 0.065(4) Uani 1 1 d . . .
H9A H 0.2831 0.0585 0.8118 0.078 Uiso 1 1 calc R . .
C10 C 0.3545(5) 0.1003(4) 0.8115(5) 0.051(3) Uani 1 1 d . . .
H10A H 0.3836 0.0749 0.8288 0.061 Uiso 1 1 calc R . .
C11 C 0.3738(5) 0.1453(4) 0.7972(4) 0.036(3) Uani 1 1 d . . .
C12 C 0.2219(4) 0.2142(4) 0.7346(4) 0.038(3) Uani 1 1 d . . .
H12A H 0.2397 0.2486 0.7471 0.046 Uiso 1 1 calc R . .
C13 C 0.1645(5) 0.2104(4) 0.7476(5) 0.057(3) Uani 1 1 d . . .
H13A H 0.1749 0.2110 0.7865 0.086 Uiso 1 1 calc R . .
H13B H 0.1436 0.1784 0.7332 0.086 Uiso 1 1 calc R . .
H13C H 0.1381 0.2394 0.7316 0.086 Uiso 1 1 calc R . .
C14 C 0.2055(5) 0.2132(4) 0.6733(4) 0.048(3) Uani 1 1 d . . .
H14A H 0.2423 0.2157 0.6649 0.073 Uiso 1 1 calc R . .
H14B H 0.1791 0.2422 0.6572 0.073 Uiso 1 1 calc R . .
H14C H 0.1846 0.1812 0.6589 0.073 Uiso 1 1 calc R . .
C15 C 0.4417(5) 0.1519(4) 0.8076(4) 0.044(3) Uani 1 1 d . . .
H15A H 0.4477 0.1859 0.7932 0.053 Uiso 1 1 calc R . .
C16 C 0.4789(5) 0.1507(5) 0.8668(4) 0.074(4) Uani 1 1 d . . .
H16A H 0.5216 0.1549 0.8719 0.111 Uiso 1 1 calc R . .
H16B H 0.4731 0.1179 0.8820 0.111 Uiso 1 1 calc R . .
H16C H 0.4662 0.1786 0.8849 0.111 Uiso 1 1 calc R . .
C17 C 0.4653(5) 0.1102(4) 0.7793(4) 0.064(4) Uani 1 1 d . . .
H17A H 0.5083 0.1157 0.7867 0.096 Uiso 1 1 calc R . .
H17B H 0.4433 0.1120 0.7407 0.096 Uiso 1 1 calc R . .
H17C H 0.4594 0.0765 0.7926 0.096 Uiso 1 1 calc R . .
C18 C 0.3221(5) 0.3958(4) 0.7613(4) 0.031(2) Uani 1 1 d . . .
C19 C 0.3598(5) 0.4328(4) 0.7935(4) 0.037(3) Uani 1 1 d . . .
C20 C 0.3361(6) 0.4799(4) 0.7989(5) 0.051(3) Uani 1 1 d . . .
H20A H 0.3618 0.5054 0.8206 0.061 Uiso 1 1 calc R . .
C21 C 0.2757(6) 0.4904(4) 0.7731(5) 0.050(3) Uani 1 1 d . . .
H21A H 0.2599 0.5229 0.7769 0.060 Uiso 1 1 calc R . .
C22 C 0.2388(5) 0.4531(4) 0.7420(4) 0.047(3) Uani 1 1 d . . .
H22A H 0.1971 0.4602 0.7246 0.057 Uiso 1 1 calc R . .
C23 C 0.2608(5) 0.4056(4) 0.7354(4) 0.035(3) Uani 1 1 d . . .
C24 C 0.4281(5) 0.4236(4) 0.8207(4) 0.047(3) Uani 1 1 d . . .
H24A H 0.4353 0.3862 0.8281 0.056 Uiso 1 1 calc R . .
C25 C 0.4563(6) 0.4527(4) 0.8725(4) 0.060(4) Uani 1 1 d . . .
H25A H 0.4370 0.4426 0.8978 0.090 Uiso 1 1 calc R . .
H25B H 0.4508 0.4895 0.8654 0.090 Uiso 1 1 calc R . .
H25C H 0.4994 0.4449 0.8877 0.090 Uiso 1 1 calc R . .
C26 C 0.4602(5) 0.4405(5) 0.7826(4) 0.076(4) Uani 1 1 d . . .
H26A H 0.5036 0.4347 0.7996 0.113 Uiso 1 1 calc R . .
H26B H 0.4527 0.4770 0.7744 0.113 Uiso 1 1 calc R . .
H26C H 0.4448 0.4206 0.7494 0.113 Uiso 1 1 calc R . .
C27 C 0.2180(5) 0.3671(4) 0.6984(4) 0.048(3) Uani 1 1 d . . .
H27A H 0.2405 0.3347 0.6987 0.057 Uiso 1 1 calc R . .
C28 C 0.1912(6) 0.3872(6) 0.6403(4) 0.085(5) Uani 1 1 d . . .
H28A H 0.2240 0.3953 0.6274 0.127 Uiso 1 1 calc R . .
H28B H 0.1675 0.4181 0.6393 0.127 Uiso 1 1 calc R . .
H28C H 0.1653 0.3609 0.6174 0.127 Uiso 1 1 calc R . .
C29 C 0.1649(5) 0.3553(4) 0.7164(4) 0.048(3) Uani 1 1 d . . .
H29A H 0.1801 0.3427 0.7533 0.072 Uiso 1 1 calc R . .
H29B H 0.1392 0.3292 0.6930 0.072 Uiso 1 1 calc R . .
H29C H 0.1413 0.3865 0.7144 0.072 Uiso 1 1 calc R . .
C30 C 0.3001(5) 0.4037(3) 1.0894(4) 0.039(3) Uani 1 1 d . . .
H30A H 0.3284 0.4284 1.0840 0.058 Uiso 1 1 calc R . .
H30B H 0.3176 0.3887 1.1252 0.058 Uiso 1 1 calc R . .
H30C H 0.2624 0.4210 1.0859 0.058 Uiso 1 1 calc R . .
C31 C 0.2877(4) 0.3615(3) 1.0477(4) 0.026(2) Uani 1 1 d . . .
C32 C 0.2473(4) 0.3229(4) 1.0503(4) 0.036(3) Uani 1 1 d . . .
H32A H 0.2396 0.3218 1.0827 0.043 Uiso 1 1 calc R . .
C33 C 0.2170(4) 0.2863(4) 1.0126(4) 0.036(3) Uani 1 1 d . . .
C34 C 0.1659(5) 0.2595(4) 1.0258(4) 0.055(3) Uani 1 1 d . . .
H34A H 0.1460 0.2344 0.9979 0.082 Uiso 1 1 calc R . .
H34B H 0.1364 0.2851 1.0274 0.082 Uiso 1 1 calc R . .
H34C H 0.1828 0.2422 1.0604 0.082 Uiso 1 1 calc R . .
C35 C 0.1811(5) 0.2473(4) 0.9264(4) 0.041(3) Uani 1 1 d . . .
C36 C 0.1890(6) 0.1955(5) 0.9204(5) 0.052(3) Uani 1 1 d . . .
C37 C 0.1428(6) 0.1693(5) 0.8792(5) 0.059(4) Uani 1 1 d . . .
H37A H 0.1460 0.1336 0.8743 0.071 Uiso 1 1 calc R . .
C38 C 0.0937(7) 0.1956(6) 0.8468(6) 0.079(5) Uani 1 1 d . . .
H38A H 0.0640 0.1777 0.8189 0.095 Uiso 1 1 calc R . .
C39 C 0.0855(6) 0.2478(6) 0.8530(5) 0.069(4) Uani 1 1 d . . .
H39A H 0.0499 0.2646 0.8310 0.083 Uiso 1 1 calc R . .
C40 C 0.1302(5) 0.2744(5) 0.8918(4) 0.052(3) Uani 1 1 d . . .
C41 C 0.2438(7) 0.1663(5) 0.9547(5) 0.066(4) Uani 1 1 d . . .
H41A H 0.2750 0.1923 0.9733 0.080 Uiso 1 1 calc R . .
C42 C 0.2320(9) 0.1363(7) 0.9972(8) 0.188(12) Uani 1 1 d . . .
H42A H 0.2137 0.1586 1.0166 0.283 Uiso 1 1 calc R . .
H42B H 0.2700 0.1226 1.0220 0.283 Uiso 1 1 calc R . .
H42C H 0.2045 0.1081 0.9808 0.283 Uiso 1 1 calc R . .
C43 C 0.2726(8) 0.1303(6) 0.9237(7) 0.133(8) Uani 1 1 d . . .
H43A H 0.3077 0.1129 0.9492 0.199 Uiso 1 1 calc R . .
H43B H 0.2852 0.1506 0.8987 0.199 Uiso 1 1 calc R . .
H43C H 0.2429 0.1047 0.9037 0.199 Uiso 1 1 calc R . .
C44 C 0.1212(5) 0.3306(5) 0.8979(5) 0.068(4) Uani 1 1 d . . .
H44A H 0.1581 0.3441 0.9264 0.081 Uiso 1 1 calc R . .
C45 C 0.0670(6) 0.3405(6) 0.9155(5) 0.088(5) Uani 1 1 d . . .
H45A H 0.0726 0.3217 0.9487 0.132 Uiso 1 1 calc R . .
H45B H 0.0300 0.3288 0.8875 0.132 Uiso 1 1 calc R . .
H45C H 0.0639 0.3772 0.9216 0.132 Uiso 1 1 calc R . .
C46 C 0.1135(6) 0.3591(5) 0.8455(5) 0.084(5) Uani 1 1 d . . .
H46A H 0.1484 0.3524 0.8351 0.126 Uiso 1 1 calc R . .
H46B H 0.1104 0.3959 0.8509 0.126 Uiso 1 1 calc R . .
H46C H 0.0768 0.3472 0.8173 0.126 Uiso 1 1 calc R . .
C47 C 0.3479(5) 0.4087(3) 1.0084(4) 0.032(3) Uani 1 1 d . . .
C48 C 0.4086(5) 0.4140(4) 1.0403(4) 0.035(3) Uani 1 1 d . . .
C49 C 0.4369(5) 0.4574(4) 1.0319(4) 0.045(3) Uani 1 1 d . . .
H49A H 0.4780 0.4624 1.0536 0.054 Uiso 1 1 calc R . .
C50 C 0.4091(6) 0.4940(4) 0.9936(5) 0.054(4) Uani 1 1 d . . .
H50A H 0.4308 0.5230 0.9890 0.065 Uiso 1 1 calc R . .
C51 C 0.3501(6) 0.4874(4) 0.9627(5) 0.049(3) Uani 1 1 d . . .
H51A H 0.3308 0.5123 0.9364 0.059 Uiso 1 1 calc R . .
C52 C 0.3170(5) 0.4446(4) 0.9688(4) 0.036(3) Uani 1 1 d . . .
C53 C 0.4425(4) 0.3745(4) 1.0805(4) 0.037(3) Uani 1 1 d . . .
H53A H 0.4133 0.3481 1.0835 0.044 Uiso 1 1 calc R . .
C54 C 0.4893(5) 0.3484(4) 1.0621(5) 0.057(3) Uani 1 1 d . . .
H54A H 0.4693 0.3334 1.0266 0.085 Uiso 1 1 calc R . .
H54B H 0.5096 0.3214 1.0875 0.085 Uiso 1 1 calc R . .
H54C H 0.5190 0.3737 1.0604 0.085 Uiso 1 1 calc R . .
C55 C 0.4757(5) 0.3978(4) 1.1367(4) 0.059(4) Uani 1 1 d . . .
H55A H 0.4465 0.4150 1.1493 0.088 Uiso 1 1 calc R . .
H55B H 0.5056 0.4227 1.1346 0.088 Uiso 1 1 calc R . .
H55C H 0.4959 0.3706 1.1618 0.088 Uiso 1 1 calc R . .
C56 C 0.2520(5) 0.4373(4) 0.9331(4) 0.050(3) Uani 1 1 d . . .
H56A H 0.2434 0.3998 0.9318 0.060 Uiso 1 1 calc R . .
C57 C 0.2387(6) 0.4551(5) 0.8751(5) 0.069(4) Uani 1 1 d . . .
H57A H 0.1960 0.4495 0.8541 0.103 Uiso 1 1 calc R . .
H57B H 0.2635 0.4355 0.8595 0.103 Uiso 1 1 calc R . .
H57C H 0.2481 0.4916 0.8750 0.103 Uiso 1 1 calc R . .
C58 C 0.2100(6) 0.4632(5) 0.9568(5) 0.074(4) Uani 1 1 d . . .
H58A H 0.2192 0.4513 0.9936 0.111 Uiso 1 1 calc R . .
H58B H 0.1682 0.4546 0.9353 0.111 Uiso 1 1 calc R . .
H58C H 0.2155 0.5003 0.9567 0.111 Uiso 1 1 calc R . .
C59 C 0.5125(5) 0.2958(5) 0.9064(4) 0.062(4) Uani 1 1 d . . .
H59A H 0.5084 0.3288 0.9230 0.074 Uiso 1 1 calc R . .
H59B H 0.5077 0.2674 0.9290 0.074 Uiso 1 1 calc R . .
C60 C 0.5702(6) 0.2926(6) 0.8981(5) 0.093(5) Uani 1 1 d . . .
H60A H 0.5838 0.2565 0.9006 0.111 Uiso 1 1 calc R . .
H60B H 0.6013 0.3127 0.9257 0.111 Uiso 1 1 calc R . .
C61 C 0.5614(5) 0.3131(5) 0.8443(4) 0.060(4) Uani 1 1 d . . .
H61A H 0.5915 0.2992 0.8303 0.072 Uiso 1 1 calc R . .
H61B H 0.5635 0.3509 0.8448 0.072 Uiso 1 1 calc R . .
C62 C 0.4984(4) 0.2945(4) 0.8118(4) 0.041(3) Uani 1 1 d . . .
H62A H 0.4777 0.3188 0.7827 0.050 Uiso 1 1 calc R . .
H62B H 0.4997 0.2605 0.7960 0.050 Uiso 1 1 calc R . .
C101 C 0.7748(5) 0.3833(4) 0.7485(4) 0.053(3) Uani 1 1 d . . .
H10B H 0.7830 0.4165 0.7354 0.079 Uiso 1 1 calc R . .
H10C H 0.8068 0.3753 0.7825 0.079 Uiso 1 1 calc R . .
H10D H 0.7360 0.3848 0.7537 0.079 Uiso 1 1 calc R . .
C102 C 0.7724(4) 0.3419(4) 0.7076(4) 0.034(3) Uani 1 1 d . . .
C103 C 0.7606(4) 0.2931(3) 0.7236(4) 0.030(2) Uani 1 1 d . . .
H10E H 0.7454 0.2916 0.7519 0.036 Uiso 1 1 calc R . .
C104 C 0.7692(4) 0.2465(4) 0.7014(4) 0.031(2) Uani 1 1 d . . .
C105 C 0.7676(5) 0.1998(4) 0.7341(4) 0.040(3) Uani 1 1 d . . .
H10F H 0.7741 0.1691 0.7158 0.060 Uiso 1 1 calc R . .
H10G H 0.7283 0.1975 0.7381 0.060 Uiso 1 1 calc R . .
H10H H 0.7993 0.2023 0.7694 0.060 Uiso 1 1 calc R . .
C106 C 0.7952(4) 0.1929(4) 0.6391(4) 0.031(2) Uani 1 1 d . . .
C107 C 0.8585(5) 0.1859(4) 0.6456(4) 0.034(3) Uani 1 1 d . . .
C108 C 0.8720(6) 0.1409(5) 0.6263(5) 0.064(4) Uani 1 1 d . . .
H10I H 0.9128 0.1340 0.6308 0.076 Uiso 1 1 calc R . .
C109 C 0.8278(6) 0.1043(4) 0.6000(5) 0.063(4) Uani 1 1 d . . .
H10J H 0.8391 0.0739 0.5867 0.075 Uiso 1 1 calc R . .
C110 C 0.7696(5) 0.1120(4) 0.5935(5) 0.047(3) Uani 1 1 d . . .
H11A H 0.7403 0.0874 0.5747 0.057 Uiso 1 1 calc R . .
C111 C 0.7517(5) 0.1556(4) 0.6140(4) 0.038(3) Uani 1 1 d . . .
C112 C 0.6854(5) 0.1610(4) 0.6066(4) 0.035(3) Uani 1 1 d . . .
H11B H 0.6802 0.1942 0.6230 0.042 Uiso 1 1 calc R . .
C113 C 0.6443(5) 0.1613(4) 0.5491(4) 0.053(3) Uani 1 1 d . . .
H11C H 0.6562 0.1889 0.5301 0.080 Uiso 1 1 calc R . .
H11D H 0.6028 0.1667 0.5471 0.080 Uiso 1 1 calc R . .
H11E H 0.6472 0.1284 0.5326 0.080 Uiso 1 1 calc R . .
C114 C 0.6654(5) 0.1165(4) 0.6364(4) 0.048(3) Uani 1 1 d . . .
H11F H 0.6228 0.1206 0.6313 0.071 Uiso 1 1 calc R . .
H11G H 0.6896 0.1177 0.6746 0.071 Uiso 1 1 calc R . .
H11H H 0.6715 0.0835 0.6217 0.071 Uiso 1 1 calc R . .
C115 C 0.9042(5) 0.2243(4) 0.6765(4) 0.042(3) Uani 1 1 d . . .
H11I H 0.8874 0.2594 0.6660 0.050 Uiso 1 1 calc R . .
C116 C 0.9206(5) 0.2180(4) 0.7370(4) 0.056(3) Uani 1 1 d . . .
H11J H 0.8841 0.2210 0.7459 0.083 Uiso 1 1 calc R . .
H11K H 0.9493 0.2447 0.7558 0.083 Uiso 1 1 calc R . .
H11L H 0.9389 0.1843 0.7480 0.083 Uiso 1 1 calc R . .
C117 C 0.9633(5) 0.2191(4) 0.6646(5) 0.056(3) Uani 1 1 d . . .
H11M H 0.9543 0.2228 0.6261 0.084 Uiso 1 1 calc R . .
H11N H 0.9811 0.1854 0.6763 0.084 Uiso 1 1 calc R . .
H11O H 0.9917 0.2458 0.6838 0.084 Uiso 1 1 calc R . .
C118 C 0.8027(5) 0.4047(3) 0.6579(4) 0.030(2) Uani 1 1 d . . .
C119 C 0.7637(5) 0.4431(4) 0.6281(4) 0.038(3) Uani 1 1 d . . .
C120 C 0.7866(6) 0.4916(4) 0.6269(5) 0.052(3) Uani 1 1 d . . .
H12B H 0.7604 0.5180 0.6074 0.062 Uiso 1 1 calc R . .
C121 C 0.8475(6) 0.5025(4) 0.6537(5) 0.059(4) Uani 1 1 d . . .
H12C H 0.8628 0.5359 0.6530 0.071 Uiso 1 1 calc R . .
C122 C 0.8853(6) 0.4634(4) 0.6816(4) 0.051(3) Uani 1 1 d . . .
H12D H 0.9269 0.4704 0.6993 0.061 Uiso 1 1 calc R . .
C123 C 0.8644(5) 0.4151(4) 0.6844(4) 0.040(3) Uani 1 1 d . . .
C124 C 0.6973(4) 0.4342(4) 0.5988(4) 0.036(3) Uani 1 1 d . . .
H12E H 0.6925 0.3972 0.5887 0.043 Uiso 1 1 calc R . .
C125 C 0.6703(5) 0.4651(4) 0.5461(5) 0.060(4) Uani 1 1 d . . .
H12F H 0.6942 0.4591 0.5235 0.091 Uiso 1 1 calc R . .
H12G H 0.6709 0.5017 0.5545 0.091 Uiso 1 1 calc R . .
H12H H 0.6287 0.4542 0.5272 0.091 Uiso 1 1 calc R . .
C126 C 0.6600(6) 0.4437(5) 0.6335(6) 0.076(4) Uani 1 1 d . . .
H12I H 0.6768 0.4241 0.6668 0.114 Uiso 1 1 calc R . .
H12J H 0.6184 0.4328 0.6144 0.114 Uiso 1 1 calc R . .
H12K H 0.6607 0.4802 0.6419 0.114 Uiso 1 1 calc R . .
C127 C 0.9090(5) 0.3748(4) 0.7170(4) 0.045(3) Uani 1 1 d . . .
H12L H 0.8865 0.3420 0.7147 0.055 Uiso 1 1 calc R . .
C128 C 0.9374(6) 0.3902(6) 0.7773(5) 0.091(5) Uani 1 1 d . . .
H12M H 0.9657 0.3636 0.7970 0.137 Uiso 1 1 calc R . .
H12N H 0.9054 0.3938 0.7922 0.137 Uiso 1 1 calc R . .
H12O H 0.9587 0.4228 0.7805 0.137 Uiso 1 1 calc R . .
C129 C 0.9597(5) 0.3649(4) 0.6961(5) 0.058(3) Uani 1 1 d . . .
H12P H 0.9426 0.3552 0.6583 0.087 Uiso 1 1 calc R . .
H12Q H 0.9852 0.3371 0.7166 0.087 Uiso 1 1 calc R . .
H12R H 0.9838 0.3960 0.6998 0.087 Uiso 1 1 calc R . .
C130 C 0.8156(5) 0.4183(4) 0.3216(4) 0.044(3) Uani 1 1 d . . .
H13D H 0.7860 0.4417 0.3269 0.066 Uiso 1 1 calc R . .
H13E H 0.7983 0.4021 0.2864 0.066 Uiso 1 1 calc R . .
H13F H 0.8518 0.4374 0.3237 0.066 Uiso 1 1 calc R . .
C131 C 0.8318(5) 0.3777(4) 0.3643(4) 0.039(3) Uani 1 1 d . . .
C132 C 0.8741(4) 0.3409(4) 0.3620(4) 0.036(3) Uani 1 1 d . . .
H13G H 0.8801 0.3402 0.3288 0.044 Uiso 1 1 calc R . .
C133 C 0.9089(4) 0.3053(4) 0.3988(4) 0.031(2) Uani 1 1 d . . .
C134 C 0.9570(5) 0.2798(5) 0.3874(5) 0.063(4) Uani 1 1 d . . .
H13H H 0.9777 0.2561 0.4166 0.094 Uiso 1 1 calc R . .
H13I H 0.9857 0.3053 0.3841 0.094 Uiso 1 1 calc R . .
H13J H 0.9402 0.2606 0.3538 0.094 Uiso 1 1 calc R . .
C135 C 0.9462(5) 0.2668(4) 0.4853(4) 0.035(3) Uani 1 1 d . . .
C136 C 0.9408(5) 0.2146(4) 0.4917(4) 0.043(3) Uani 1 1 d . . .
C137 C 0.9869(5) 0.1899(4) 0.5334(4) 0.047(3) Uani 1 1 d . . .
H13K H 0.9835 0.1543 0.5388 0.056 Uiso 1 1 calc R . .
C138 C 1.0369(5) 0.2159(5) 0.5667(4) 0.043(3) Uani 1 1 d . . .
H13L H 1.0684 0.1983 0.5934 0.052 Uiso 1 1 calc R . .
C139 C 1.0395(5) 0.2679(5) 0.5600(4) 0.043(3) Uani 1 1 d . . .
H13M H 1.0726 0.2864 0.5839 0.052 Uiso 1 1 calc R . .
C140 C 0.9953(4) 0.2949(4) 0.5192(4) 0.036(3) Uani 1 1 d . . .
C141 C 0.8879(5) 0.1831(4) 0.4552(5) 0.054(3) Uani 1 1 d . . .
H14D H 0.8556 0.2081 0.4359 0.065 Uiso 1 1 calc R . .
C142 C 0.8611(5) 0.1481(5) 0.4852(5) 0.069(4) Uani 1 1 d . . .
H42D H 0.8275 0.1292 0.4597 0.103 Uiso 1 1 calc R . .
H42E H 0.8466 0.1683 0.5090 0.103 Uiso 1 1 calc R . .
H42F H 0.8919 0.1239 0.5064 0.103 Uiso 1 1 calc R . .
C143 C 0.9031(7) 0.1544(6) 0.4134(6) 0.108(6) Uani 1 1 d . . .
H14E H 0.8678 0.1349 0.3912 0.162 Uiso 1 1 calc R . .
H14F H 0.9365 0.1309 0.4306 0.162 Uiso 1 1 calc R . .
H14G H 0.9149 0.1786 0.3909 0.162 Uiso 1 1 calc R . .
C144 C 1.0024(5) 0.3511(4) 0.5138(4) 0.047(3) Uani 1 1 d . . .
H14H H 0.9649 0.3637 0.4854 0.057 Uiso 1 1 calc R . .
C145 C 1.0549(6) 0.3641(4) 0.4961(5) 0.063(4) Uani 1 1 d . . .
H14I H 1.0507 0.3453 0.4633 0.095 Uiso 1 1 calc R . .
H14J H 1.0928 0.3544 0.5243 0.095 Uiso 1 1 calc R . .
H14K H 1.0550 0.4009 0.4894 0.095 Uiso 1 1 calc R . .
C146 C 1.0093(5) 0.3804(4) 0.5648(4) 0.052(3) Uani 1 1 d . . .
H14L H 0.9755 0.3723 0.5763 0.078 Uiso 1 1 calc R . .
H14M H 1.0097 0.4172 0.5580 0.078 Uiso 1 1 calc R . .
H14N H 1.0472 0.3706 0.5929 0.078 Uiso 1 1 calc R . .
C147 C 0.7703(5) 0.4216(4) 0.4046(4) 0.036(3) Uani 1 1 d . . .
C148 C 0.7089(5) 0.4241(4) 0.3702(4) 0.039(3) Uani 1 1 d . . .
C149 C 0.6758(5) 0.4668(5) 0.3769(5) 0.056(4) Uani 1 1 d . . .
H14O H 0.6343 0.4695 0.3556 0.067 Uiso 1 1 calc R . .
C150 C 0.7019(6) 0.5044(5) 0.4134(5) 0.062(4) Uani 1 1 d . . .
H15B H 0.6789 0.5330 0.4168 0.074 Uiso 1 1 calc R . .
C151 C 0.7629(5) 0.5005(4) 0.4456(5) 0.054(3) Uani 1 1 d . . .
H15C H 0.7809 0.5269 0.4705 0.065 Uiso 1 1 calc R . .
C152 C 0.7971(5) 0.4593(4) 0.4422(4) 0.038(3) Uani 1 1 d . . .
C153 C 0.6776(5) 0.3825(5) 0.3315(4) 0.052(3) Uani 1 1 d . . .
H15D H 0.7091 0.3585 0.3287 0.062 Uiso 1 1 calc R . .
C154 C 0.6419(5) 0.4025(5) 0.2752(4) 0.066(4) Uani 1 1 d . . .
H15E H 0.6687 0.4220 0.2617 0.099 Uiso 1 1 calc R . .
H15F H 0.6093 0.4247 0.2766 0.099 Uiso 1 1 calc R . .
H15G H 0.6249 0.3736 0.2513 0.099 Uiso 1 1 calc R . .
C155 C 0.6355(5) 0.3521(4) 0.3528(4) 0.053(3) Uani 1 1 d . . .
H15H H 0.6584 0.3394 0.3887 0.079 Uiso 1 1 calc R . .
H15I H 0.6183 0.3232 0.3289 0.079 Uiso 1 1 calc R . .
H15J H 0.6030 0.3745 0.3543 0.079 Uiso 1 1 calc R . .
C156 C 0.8619(5) 0.4553(4) 0.4800(4) 0.044(3) Uani 1 1 d . . .
H15K H 0.8734 0.4184 0.4814 0.052 Uiso 1 1 calc R . .
C157 C 0.8731(6) 0.4719(5) 0.5369(5) 0.074(4) Uani 1 1 d . . .
H15L H 0.8459 0.4533 0.5507 0.111 Uiso 1 1 calc R . .
H15M H 0.8657 0.5087 0.5376 0.111 Uiso 1 1 calc R . .
H15N H 0.9149 0.4645 0.5592 0.111 Uiso 1 1 calc R . .
C158 C 0.9045(6) 0.4850(6) 0.4579(5) 0.093(5) Uani 1 1 d . . .
H15O H 0.9461 0.4819 0.4830 0.140 Uiso 1 1 calc R . .
H15P H 0.8930 0.5212 0.4537 0.140 Uiso 1 1 calc R . .
H15Q H 0.9015 0.4708 0.4232 0.140 Uiso 1 1 calc R . .
C159 C 0.6127(4) 0.3058(5) 0.5115(4) 0.063(4) Uani 1 1 d . . .
H15R H 0.6195 0.3092 0.4788 0.076 Uiso 1 1 calc R . .
C160 C 0.5561(6) 0.3048(8) 0.5157(5) 0.129(8) Uani 1 1 d . . .
H16D H 0.5189 0.2973 0.4881 0.155 Uiso 1 1 calc R . .
C161 C 0.5652(5) 0.3175(6) 0.5703(5) 0.073(4) Uani 1 1 d . . .
H16E H 0.5359 0.2991 0.5824 0.087 Uiso 1 1 calc R . .
H16F H 0.5603 0.3547 0.5741 0.087 Uiso 1 1 calc R . .
C162 C 0.6280(5) 0.3013(4) 0.6020(4) 0.039(3) Uani 1 1 d . . .
H16G H 0.6472 0.3257 0.6314 0.046 Uiso 1 1 calc R . .
H16H H 0.6283 0.2668 0.6175 0.046 Uiso 1 1 calc R . .
C201 C 0.5604(8) 0.3374(6) 0.7059(7) 0.096(5) Uiso 1 1 d . . .
C202 C 0.5108(6) 0.3080(5) 0.6763(5) 0.068(4) Uiso 1 1 d . . .
H20B H 0.4743 0.3243 0.6553 0.081 Uiso 1 1 calc R . .
C203 C 0.5145(8) 0.2578(6) 0.6777(6) 0.098(5) Uiso 1 1 d . . .
H20C H 0.4795 0.2404 0.6555 0.118 Uiso 1 1 calc R . .
C204 C 0.5632(8) 0.2259(6) 0.7075(6) 0.106(6) Uiso 1 1 d . . .
H20D H 0.5743 0.2025 0.6835 0.127 Uiso 1 1 calc R . .
H20E H 0.5522 0.2052 0.7336 0.127 Uiso 1 1 calc R . .
C205 C 0.6136(8) 0.2602(6) 0.7353(6) 0.104(5) Uiso 1 1 d . . .
H20F H 0.6511 0.2443 0.7544 0.125 Uiso 1 1 calc R . .
C206 C 0.6127(7) 0.3108(5) 0.7368(6) 0.081(4) Uiso 1 1 d . . .
H20G H 0.6472 0.3291 0.7586 0.097 Uiso 1 1 calc R . .
C207 C 0.5554(8) 0.3889(6) 0.7023(6) 0.118(6) Uiso 1 1 d . . .
H20H H 0.5149 0.3982 0.6781 0.177 Uiso 1 1 calc R . .
H20I H 0.5853 0.4026 0.6884 0.177 Uiso 1 1 calc R . .
H20J H 0.5623 0.4033 0.7378 0.177 Uiso 1 1 calc R . .
C301 C -0.1289(9) 0.5699(7) 0.8896(8) 0.035(5) Uiso 0.50 1 d P . .
C302 C -0.1027(10) 0.5778(8) 0.8592(8) 0.042(6) Uiso 0.50 1 d P . .
H302 H -0.0726 0.6036 0.8699 0.051 Uiso 0.50 1 calc PR . .
C303 C -0.1102(11) 0.5557(8) 0.8136(9) 0.051(6) Uiso 0.50 1 d P . .
H30D H -0.0870 0.5654 0.7927 0.061 Uiso 0.50 1 calc PR . .
C304 C -0.1505(10) 0.5202(8) 0.7978(9) 0.051(6) Uiso 0.50 1 d P . .
H30E H -0.1571 0.5034 0.7647 0.061 Uiso 0.50 1 calc PR . .
C305 C -0.1860(11) 0.5055(9) 0.8304(10) 0.060(7) Uiso 0.50 1 d P . .
H30F H -0.2170 0.4806 0.8189 0.072 Uiso 0.50 1 calc PR . .
C306 C -0.1720(11) 0.5294(8) 0.8767(10) 0.054(7) Uiso 0.50 1 d P . .
H30G H -0.1906 0.5196 0.9013 0.065 Uiso 0.50 1 calc PR . .
C307 C -0.1167(12) 0.5877(9) 0.9367(10) 0.067(8) Uiso 0.50 1 d P . .
H30H H -0.0869 0.6152 0.9430 0.100 Uiso 0.50 1 calc PR . .
H30I H -0.1003 0.5603 0.9629 0.100 Uiso 0.50 1 calc PR . .
H30J H -0.1535 0.6012 0.9404 0.100 Uiso 0.50 1 calc PR . .
C401 C -0.3491(7) 0.4641(5) 0.8435(6) 0.074(4) Uiso 1 1 d . . .
C402 C -0.3128(8) 0.4258(7) 0.8352(8) 0.125(7) Uiso 1 1 d . . .
H40A H -0.3016 0.4250 0.8045 0.149 Uiso 1 1 calc R . .
C403 C -0.2938(9) 0.3881(7) 0.8759(8) 0.131(7) Uiso 1 1 d . . .
H40B H -0.2713 0.3598 0.8708 0.158 Uiso 1 1 calc R . .
C404 C -0.3061(7) 0.3903(6) 0.9224(6) 0.090(5) Uiso 1 1 d . . .
H40C H -0.2919 0.3647 0.9491 0.108 Uiso 1 1 calc R . .
C405 C -0.3376(7) 0.4282(5) 0.9283(6) 0.087(5) Uiso 1 1 d . . .
H40D H -0.3447 0.4318 0.9608 0.104 Uiso 1 1 calc R . .
C406 C -0.3623(6) 0.4655(5) 0.8864(6) 0.077(4) Uiso 1 1 d . . .
H40E H -0.3886 0.4913 0.8904 0.093 Uiso 1 1 calc R . .
C407 C -0.3669(7) 0.5021(5) 0.8001(6) 0.093(5) Uiso 1 1 d . . .
H40F H -0.3919 0.5285 0.8079 0.140 Uiso 1 1 calc R . .
H40G H -0.3899 0.4852 0.7663 0.140 Uiso 1 1 calc R . .
H40H H -0.3308 0.5180 0.7972 0.140 Uiso 1 1 calc R . .
C501 C 0.0616(6) 0.5191(5) 0.7709(4) 0.204(11) Uiso 1 1 d GD . .
C502 C 0.0731(5) 0.4846(4) 0.7361(5) 0.105(6) Uiso 1 1 d GD . .
C503 C 0.0524(5) 0.4947(4) 0.6816(4) 0.089(5) Uiso 1 1 d GD . .
C504 C 0.0202(6) 0.5392(5) 0.6618(4) 0.155(8) Uiso 1 1 d GD . .
C505 C 0.0087(6) 0.5737(4) 0.6965(6) 0.187(10) Uiso 1 1 d GD . .
C506 C 0.0294(7) 0.5636(5) 0.7511(6) 0.239(13) Uiso 1 1 d GD . .
C507 C 0.068(2) 0.5021(11) 0.8276(7) 0.183(19) Uiso 0.50 1 d PD . .
C57A C -0.0072(17) 0.5495(11) 0.6019(5) 0.158(17) Uiso 0.50 1 d PD . .
C601 C 0.4910(6) 0.4869(5) 0.5260(5) 0.211(12) Uiso 1 1 d G . .
C602 C 0.4760(6) 0.4769(5) 0.5707(5) 0.105(11) Uiso 0.50 1 d PG . .
C603 C 0.4429(5) 0.4335(7) 0.5722(4) 0.089(10) Uiso 0.50 1 d PG . .
C604 C 0.4250(6) 0.4000(5) 0.5291(5) 0.100(11) Uiso 0.50 1 d PG . .
C605 C 0.4400(5) 0.4100(4) 0.4844(5) 0.082(9) Uiso 0.50 1 d PG . .
C606 C 0.4731(5) 0.4535(5) 0.4829(5) 0.045(6) Uiso 0.50 1 d PG . .
C701 C -0.0344(6) 0.4914(8) 0.0577(5) 0.110(12) Uiso 0.50 1 d PG . .
C702 C 0.0073(7) 0.5227(7) 0.0701(5) 0.079(17) Uiso 0.25 1 d PG . .
C703 C 0.0445(7) 0.5227(8) 0.0333(5) 0.113(12) Uiso 0.50 1 d PG . .
C704 C 0.0124(7) 0.5029(9) -0.0102(5) 0.13(3) Uiso 0.25 1 d PG . .
C705 C -0.0719(7) 0.4825(9) 0.0137(6) 0.16(3) Uiso 0.25 1 d PG . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Sm1 N1 76.9(3) . . ?
N2 Sm1 O1 89.4(2) . . ?
N1 Sm1 O1 91.1(2) . . ?
N2 Sm1 Cl2 109.6(2) . . ?
N1 Sm1 Cl2 105.6(2) . . ?
O1 Sm1 Cl2 156.92(15) . . ?
N2 Sm1 Cl3 171.5(2) . . ?
N1 Sm1 Cl3 107.50(19) . . ?
O1 Sm1 Cl3 83.30(16) . . ?
Cl2 Sm1 Cl3 76.62(8) . . ?
N2 Sm1 Cl1 98.6(2) . . ?
N1 Sm1 Cl1 175.02(19) . . ?
O1 Sm1 Cl1 86.68(16) . . ?
Cl2 Sm1 Cl1 77.79(8) . . ?
Cl3 Sm1 Cl1 76.68(8) . . ?
N2 Sm1 Sm2 134.54(19) . . ?
N1 Sm1 Sm2 139.19(19) . . ?
O1 Sm1 Sm2 110.89(14) . . ?
Cl2 Sm1 Sm2 46.30(5) . . ?
Cl3 Sm1 Sm2 45.89(5) . . ?
Cl1 Sm1 Sm2 45.74(5) . . ?
N3 Sm2 N4 79.2(3) . . ?
N3 Sm2 Cl4 91.25(18) . . ?
N4 Sm2 Cl4 94.5(2) . . ?
N3 Sm2 Cl1 155.36(19) . . ?
N4 Sm2 Cl1 125.3(2) . . ?
Cl4 Sm2 Cl1 85.34(8) . . ?
N3 Sm2 Cl3 85.28(18) . . ?
N4 Sm2 Cl3 144.3(2) . . ?
Cl4 Sm2 Cl3 118.03(9) . . ?
Cl1 Sm2 Cl3 74.98(8) . . ?
N3 Sm2 Cl2 113.50(19) . . ?
N4 Sm2 Cl2 83.2(2) . . ?
Cl4 Sm2 Cl2 154.06(9) . . ?
Cl1 Sm2 Cl2 75.29(8) . . ?
Cl3 Sm2 Cl2 73.74(8) . . ?
N3 Sm2 Sm1 125.24(17) . . ?
N4 Sm2 Sm1 126.0(2) . . ?
Cl4 Sm2 Sm1 127.06(6) . . ?
Cl1 Sm2 Sm1 44.93(5) . . ?
Cl3 Sm2 Sm1 44.51(5) . . ?
Cl2 Sm2 Sm1 43.93(5) . . ?
N102 Sm11 N101 75.9(2) . . ?
N102 Sm11 O101 89.3(2) . . ?
N101 Sm11 O101 90.8(2) . . ?
N102 Sm11 Cl13 110.60(19) . . ?
N101 Sm11 Cl13 108.10(19) . . ?
O101 Sm11 Cl13 155.05(16) . . ?
N102 Sm11 Cl11 172.1(2) . . ?
N101 Sm11 Cl11 106.50(19) . . ?
O101 Sm11 Cl11 83.20(16) . . ?
Cl13 Sm11 Cl11 76.04(8) . . ?
N102 Sm11 Cl12 100.31(18) . . ?
N101 Sm11 Cl12 173.91(19) . . ?
O101 Sm11 Cl12 84.31(16) . . ?
Cl13 Sm11 Cl12 77.61(8) . . ?
Cl11 Sm11 Cl12 76.64(8) . . ?
N102 Sm11 Sm12 136.20(17) . . ?
N101 Sm11 Sm12 139.93(18) . . ?
O101 Sm11 Sm12 109.21(15) . . ?
Cl13 Sm11 Sm12 45.94(6) . . ?
Cl11 Sm11 Sm12 45.68(5) . . ?
Cl12 Sm11 Sm12 45.81(5) . . ?
N103 Sm12 N104 77.9(3) . . ?
N103 Sm12 Cl14 90.9(2) . . ?
N104 Sm12 Cl14 92.89(19) . . ?
N103 Sm12 Cl11 84.8(2) . . ?
N104 Sm12 Cl11 141.25(19) . . ?
Cl14 Sm12 Cl11 122.06(9) . . ?
N103 Sm12 Cl12 152.6(2) . . ?
N104 Sm12 Cl12 129.3(2) . . ?
Cl14 Sm12 Cl12 84.79(8) . . ?
Cl11 Sm12 Cl12 74.80(8) . . ?
N103 Sm12 Cl13 116.7(2) . . ?
N104 Sm12 Cl13 83.91(19) . . ?
Cl14 Sm12 Cl13 150.54(9) . . ?
Cl11 Sm12 Cl13 73.34(8) . . ?
Cl12 Sm12 Cl13 75.03(8) . . ?
N103 Sm12 Sm11 125.9(2) . . ?
N104 Sm12 Sm11 127.12(19) . . ?
Cl14 Sm12 Sm11 127.57(6) . . ?
Cl11 Sm12 Sm11 44.36(5) . . ?
Cl12 Sm12 Sm11 44.75(5) . . ?
Cl13 Sm12 Sm11 43.72(5) . . ?
Sm1 Cl1 Sm2 89.33(7) . . ?
Sm1 Cl2 Sm2 89.77(8) . . ?
Sm1 Cl3 Sm2 89.60(7) . . ?
Sm11 Cl11 Sm12 89.97(7) . . ?
Sm11 Cl12 Sm12 89.45(7) . . ?
Sm11 Cl13 Sm12 90.35(8) . . ?
C62 O1 C59 111.1(7) . . ?
C62 O1 Sm1 126.1(5) . . ?
C59 O1 Sm1 122.4(6) . . ?
C159 O101 C162 104.5(7) . . ?
C159 O101 Sm11 128.8(6) . . ?
C162 O101 Sm11 126.3(5) . . ?
C2 N1 C18 118.8(8) . . ?
C2 N1 Sm1 128.9(6) . . ?
C18 N1 Sm1 112.3(6) . . ?
C4 N2 C6 118.7(8) . . ?
C4 N2 Sm1 129.4(6) . . ?
C6 N2 Sm1 111.8(5) . . ?
C31 N3 C47 117.2(8) . . ?
C31 N3 Sm2 123.1(6) . . ?
C47 N3 Sm2 119.0(6) . . ?
C33 N4 C35 117.8(8) . . ?
C33 N4 Sm2 120.7(7) . . ?
C35 N4 Sm2 120.7(6) . . ?
C102 N101 C118 117.4(8) . . ?
C102 N101 Sm11 129.1(6) . . ?
C118 N101 Sm11 113.4(6) . . ?
C104 N102 C106 120.2(8) . . ?
C104 N102 Sm11 131.9(6) . . ?
C106 N102 Sm11 107.9(5) . . ?
C131 N103 C147 117.0(8) . . ?
C131 N103 Sm12 123.5(7) . . ?
C147 N103 Sm12 118.7(6) . . ?
C133 N104 C135 116.5(8) . . ?
C133 N104 Sm12 123.5(6) . . ?
C135 N104 Sm12 118.7(6) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 123.3(9) . . ?
N1 C2 C1 121.0(9) . . ?
C3 C2 C1 115.7(9) . . ?
C2 C3 C4 131.4(9) . . ?
C2 C3 H3A 114.3 . . ?
C4 C3 H3A 114.3 . . ?
N2 C4 C3 122.9(8) . . ?
N2 C4 C5 120.0(9) . . ?
C3 C4 C5 117.0(9) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 C11 121.9(10) . . ?
C7 C6 N2 116.6(9) . . ?
C11 C6 N2 121.4(9) . . ?
C6 C7 C8 117.6(10) . . ?
C6 C7 C12 123.6(10) . . ?
C8 C7 C12 118.8(10) . . ?
C9 C8 C7 120.6(11) . . ?
C9 C8 H8A 119.7 . . ?
C7 C8 H8A 119.7 . . ?
C10 C9 C8 119.2(11) . . ?
C10 C9 H9A 120.4 . . ?
C8 C9 H9A 120.4 . . ?
C11 C10 C9 122.4(11) . . ?
C11 C10 H10A 118.8 . . ?
C9 C10 H10A 118.8 . . ?
C10 C11 C6 118.3(11) . . ?
C10 C11 C15 118.5(10) . . ?
C6 C11 C15 123.2(9) . . ?
C7 C12 C13 115.1(9) . . ?
C7 C12 C14 111.8(9) . . ?
C13 C12 C14 109.4(9) . . ?
C7 C12 H12A 106.7 . . ?
C13 C12 H12A 106.7 . . ?
C14 C12 H12A 106.7 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C17 108.7(9) . . ?
C16 C15 C11 111.7(9) . . ?
C17 C15 C11 111.8(9) . . ?
C16 C15 H15A 108.1 . . ?
C17 C15 H15A 108.1 . . ?
C11 C15 H15A 108.1 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C23 120.5(10) . . ?
C19 C18 N1 121.2(9) . . ?
C23 C18 N1 118.3(9) . . ?
C20 C19 C18 119.3(11) . . ?
C20 C19 C24 119.3(10) . . ?
C18 C19 C24 121.4(9) . . ?
C21 C20 C19 121.0(11) . . ?
C21 C20 H20A 119.5 . . ?
C19 C20 H20A 119.5 . . ?
C22 C21 C20 119.2(11) . . ?
C22 C21 H21A 120.4 . . ?
C20 C21 H21A 120.4 . . ?
C21 C22 C23 121.6(11) . . ?
C21 C22 H22A 119.2 . . ?
C23 C22 H22A 119.2 . . ?
C22 C23 C18 118.5(10) . . ?
C22 C23 C27 118.7(10) . . ?
C18 C23 C27 122.7(9) . . ?
C25 C24 C26 107.4(9) . . ?
C25 C24 C19 113.7(10) . . ?
C26 C24 C19 109.2(9) . . ?
C25 C24 H24A 108.8 . . ?
C26 C24 H24A 108.8 . . ?
C19 C24 H24A 108.8 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 C29 111.3(9) . . ?
C23 C27 C28 111.8(9) . . ?
C29 C27 C28 107.1(9) . . ?
C23 C27 H27A 108.9 . . ?
C29 C27 H27A 108.9 . . ?
C28 C27 H27A 108.9 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C31 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N3 C31 C32 123.8(9) . . ?
N3 C31 C30 120.2(8) . . ?
C32 C31 C30 116.1(9) . . ?
C33 C32 C31 129.9(10) . . ?
C33 C32 H32A 115.0 . . ?
C31 C32 H32A 115.0 . . ?
N4 C33 C32 125.7(9) . . ?
N4 C33 C34 121.2(9) . . ?
C32 C33 C34 113.0(9) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C40 122.1(11) . . ?
C36 C35 N4 119.3(11) . . ?
C40 C35 N4 118.5(10) . . ?
C35 C36 C37 117.3(13) . . ?
C35 C36 C41 123.3(11) . . ?
C37 C36 C41 119.4(12) . . ?
C38 C37 C36 120.0(13) . . ?
C38 C37 H37A 120.0 . . ?
C36 C37 H37A 120.0 . . ?
C37 C38 C39 122.7(13) . . ?
C37 C38 H38A 118.7 . . ?
C39 C38 H38A 118.7 . . ?
C40 C39 C38 118.6(14) . . ?
C40 C39 H39A 120.7 . . ?
C38 C39 H39A 120.7 . . ?
C39 C40 C35 119.1(13) . . ?
C39 C40 C44 118.3(13) . . ?
C35 C40 C44 122.5(10) . . ?
C42 C41 C36 112.0(13) . . ?
C42 C41 C43 109.0(13) . . ?
C36 C41 C43 115.4(12) . . ?
C42 C41 H41A 106.6 . . ?
C36 C41 H41A 106.6 . . ?
C43 C41 H41A 106.6 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C40 C44 C46 110.5(12) . . ?
C40 C44 C45 111.3(11) . . ?
C46 C44 C45 110.8(10) . . ?
C40 C44 H44A 108.0 . . ?
C46 C44 H44A 108.0 . . ?
C45 C44 H44A 108.0 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 C52 122.7(9) . . ?
C48 C47 N3 120.8(9) . . ?
C52 C47 N3 116.2(9) . . ?
C49 C48 C47 116.2(10) . . ?
C49 C48 C53 120.9(10) . . ?
C47 C48 C53 122.9(8) . . ?
C48 C49 C50 123.8(11) . . ?
C48 C49 H49A 118.1 . . ?
C50 C49 H49A 118.1 . . ?
C51 C50 C49 118.6(11) . . ?
C51 C50 H50A 120.7 . . ?
C49 C50 H50A 120.7 . . ?
C50 C51 C52 121.8(11) . . ?
C50 C51 H51A 119.1 . . ?
C52 C51 H51A 119.1 . . ?
C51 C52 C47 116.9(11) . . ?
C51 C52 C56 120.9(10) . . ?
C47 C52 C56 122.2(9) . . ?
C48 C53 C54 110.0(8) . . ?
C48 C53 C55 112.5(9) . . ?
C54 C53 C55 108.1(9) . . ?
C48 C53 H53A 108.7 . . ?
C54 C53 H53A 108.7 . . ?
C55 C53 H53A 108.7 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C52 C56 C58 110.9(10) . . ?
C52 C56 C57 113.3(9) . . ?
C58 C56 C57 110.8(10) . . ?
C52 C56 H56A 107.2 . . ?
C58 C56 H56A 107.2 . . ?
C57 C56 H56A 107.2 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C60 C59 O1 102.0(9) . . ?
C60 C59 H59A 111.4 . . ?
O1 C59 H59A 111.4 . . ?
C60 C59 H59B 111.4 . . ?
O1 C59 H59B 111.4 . . ?
H59A C59 H59B 109.2 . . ?
C59 C60 C61 108.0(11) . . ?
C59 C60 H60A 110.1 . . ?
C61 C60 H60A 110.1 . . ?
C59 C60 H60B 110.1 . . ?
C61 C60 H60B 110.1 . . ?
H60A C60 H60B 108.4 . . ?
C60 C61 C62 102.2(9) . . ?
C60 C61 H61A 111.3 . . ?
C62 C61 H61A 111.3 . . ?
C60 C61 H61B 111.3 . . ?
C62 C61 H61B 111.3 . . ?
H61A C61 H61B 109.2 . . ?
O1 C62 C61 103.9(8) . . ?
O1 C62 H62A 111.0 . . ?
C61 C62 H62A 111.0 . . ?
O1 C62 H62B 111.0 . . ?
C61 C62 H62B 111.0 . . ?
H62A C62 H62B 109.0 . . ?
C102 C101 H10B 109.5 . . ?
C102 C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
C102 C101 H10D 109.5 . . ?
H10B C101 H10D 109.5 . . ?
H10C C101 H10D 109.5 . . ?
N101 C102 C103 126.8(9) . . ?
N101 C102 C101 120.3(9) . . ?
C103 C102 C101 112.8(9) . . ?
C104 C103 C102 126.0(9) . . ?
C104 C103 H10E 117.0 . . ?
C102 C103 H10E 117.0 . . ?
N102 C104 C103 124.2(8) . . ?
N102 C104 C105 120.8(9) . . ?
C103 C104 C105 115.0(9) . . ?
C104 C105 H10F 109.5 . . ?
C104 C105 H10G 109.5 . . ?
H10F C105 H10G 109.5 . . ?
C104 C105 H10H 109.5 . . ?
H10F C105 H10H 109.5 . . ?
H10G C105 H10H 109.5 . . ?
C111 C106 C107 121.4(9) . . ?
C111 C106 N102 120.6(8) . . ?
C107 C106 N102 117.8(8) . . ?
C108 C107 C106 115.6(10) . . ?
C108 C107 C115 124.4(10) . . ?
C106 C107 C115 119.7(9) . . ?
C107 C108 C109 122.6(12) . . ?
C107 C108 H10I 118.7 . . ?
C109 C108 H10I 118.7 . . ?
C110 C109 C108 120.8(11) . . ?
C110 C109 H10J 119.6 . . ?
C108 C109 H10J 119.6 . . ?
C109 C110 C111 121.0(11) . . ?
C109 C110 H11A 119.5 . . ?
C111 C110 H11A 119.5 . . ?
C110 C111 C106 118.6(10) . . ?
C110 C111 C112 118.2(10) . . ?
C106 C111 C112 123.2(9) . . ?
C113 C112 C111 113.6(9) . . ?
C113 C112 C114 108.5(8) . . ?
C111 C112 C114 110.4(9) . . ?
C113 C112 H11B 108.0 . . ?
C111 C112 H11B 108.0 . . ?
C114 C112 H11B 108.0 . . ?
C112 C113 H11C 109.5 . . ?
C112 C113 H11D 109.5 . . ?
H11C C113 H11D 109.5 . . ?
C112 C113 H11E 109.5 . . ?
H11C C113 H11E 109.5 . . ?
H11D C113 H11E 109.5 . . ?
C112 C114 H11F 109.5 . . ?
C112 C114 H11G 109.5 . . ?
H11F C114 H11G 109.5 . . ?
C112 C114 H11H 109.5 . . ?
H11F C114 H11H 109.5 . . ?
H11G C114 H11H 109.5 . . ?
C107 C115 C116 112.0(9) . . ?
C107 C115 C117 111.0(9) . . ?
C116 C115 C117 107.4(9) . . ?
C107 C115 H11I 108.8 . . ?
C116 C115 H11I 108.8 . . ?
C117 C115 H11I 108.8 . . ?
C115 C116 H11J 109.5 . . ?
C115 C116 H11K 109.5 . . ?
H11J C116 H11K 109.5 . . ?
C115 C116 H11L 109.5 . . ?
H11J C116 H11L 109.5 . . ?
H11K C116 H11L 109.5 . . ?
C115 C117 H11M 109.5 . . ?
C115 C117 H11N 109.5 . . ?
H11M C117 H11N 109.5 . . ?
C115 C117 H11O 109.5 . . ?
H11M C117 H11O 109.5 . . ?
H11N C117 H11O 109.5 . . ?
C119 C118 C123 120.4(9) . . ?
C119 C118 N101 120.3(9) . . ?
C123 C118 N101 119.4(9) . . ?
C120 C119 C118 118.8(10) . . ?
C120 C119 C124 118.4(10) . . ?
C118 C119 C124 122.7(9) . . ?
C119 C120 C121 121.2(12) . . ?
C119 C120 H12B 119.4 . . ?
C121 C120 H12B 119.4 . . ?
C122 C121 C120 118.7(11) . . ?
C122 C121 H12C 120.7 . . ?
C120 C121 H12C 120.7 . . ?
C123 C122 C121 122.1(12) . . ?
C123 C122 H12D 119.0 . . ?
C121 C122 H12D 119.0 . . ?
C122 C123 C118 118.9(11) . . ?
C122 C123 C127 118.4(10) . . ?
C118 C123 C127 122.7(9) . . ?
C119 C124 C126 112.8(9) . . ?
C119 C124 C125 114.2(9) . . ?
C126 C124 C125 109.2(9) . . ?
C119 C124 H12E 106.7 . . ?
C126 C124 H12E 106.7 . . ?
C125 C124 H12E 106.7 . . ?
C124 C125 H12F 109.5 . . ?
C124 C125 H12G 109.5 . . ?
H12F C125 H12G 109.5 . . ?
C124 C125 H12H 109.5 . . ?
H12F C125 H12H 109.5 . . ?
H12G C125 H12H 109.5 . . ?
C124 C126 H12I 109.5 . . ?
C124 C126 H12J 109.5 . . ?
H12I C126 H12J 109.5 . . ?
C124 C126 H12K 109.5 . . ?
H12I C126 H12K 109.5 . . ?
H12J C126 H12K 109.5 . . ?
C129 C127 C123 112.8(9) . . ?
C129 C127 C128 108.5(10) . . ?
C123 C127 C128 111.5(10) . . ?
C129 C127 H12L 108.0 . . ?
C123 C127 H12L 108.0 . . ?
C128 C127 H12L 108.0 . . ?
C127 C128 H12M 109.5 . . ?
C127 C128 H12N 109.5 . . ?
H12M C128 H12N 109.5 . . ?
C127 C128 H12O 109.5 . . ?
H12M C128 H12O 109.5 . . ?
H12N C128 H12O 109.5 . . ?
C127 C129 H12P 109.5 . . ?
C127 C129 H12Q 109.5 . . ?
H12P C129 H12Q 109.5 . . ?
C127 C129 H12R 109.5 . . ?
H12P C129 H12R 109.5 . . ?
H12Q C129 H12R 109.5 . . ?
C131 C130 H13D 109.5 . . ?
C131 C130 H13E 109.5 . . ?
H13D C130 H13E 109.5 . . ?
C131 C130 H13F 109.5 . . ?
H13D C130 H13F 109.5 . . ?
H13E C130 H13F 109.5 . . ?
N103 C131 C132 123.0(9) . . ?
N103 C131 C130 120.8(10) . . ?
C132 C131 C130 116.2(9) . . ?
C133 C132 C131 132.8(9) . . ?
C133 C132 H13G 113.6 . . ?
C131 C132 H13G 113.6 . . ?
N104 C133 C132 121.3(9) . . ?
N104 C133 C134 120.3(10) . . ?
C132 C133 C134 118.3(9) . . ?
C133 C134 H13H 109.5 . . ?
C133 C134 H13I 109.5 . . ?
H13H C134 H13I 109.5 . . ?
C133 C134 H13J 109.5 . . ?
H13H C134 H13J 109.5 . . ?
H13I C134 H13J 109.5 . . ?
C136 C135 C140 121.8(10) . . ?
C136 C135 N104 120.6(9) . . ?
C140 C135 N104 117.6(9) . . ?
C135 C136 C137 117.9(10) . . ?
C135 C136 C141 122.7(10) . . ?
C137 C136 C141 119.4(10) . . ?
C138 C137 C136 122.2(11) . . ?
C138 C137 H13K 118.9 . . ?
C136 C137 H13K 118.9 . . ?
C139 C138 C137 118.0(11) . . ?
C139 C138 H13L 121.0 . . ?
C137 C138 H13L 121.0 . . ?
C138 C139 C140 122.7(11) . . ?
C138 C139 H13M 118.7 . . ?
C140 C139 H13M 118.7 . . ?
C135 C140 C139 117.4(10) . . ?
C135 C140 C144 123.4(9) . . ?
C139 C140 C144 119.3(10) . . ?
C142 C141 C143 110.8(11) . . ?
C142 C141 C136 113.3(10) . . ?
C143 C141 C136 112.6(10) . . ?
C142 C141 H14D 106.5 . . ?
C143 C141 H14D 106.5 . . ?
C136 C141 H14D 106.5 . . ?
C141 C142 H42D 109.5 . . ?
C141 C142 H42E 109.5 . . ?
H42D C142 H42E 109.5 . . ?
C141 C142 H42F 109.5 . . ?
H42D C142 H42F 109.5 . . ?
H42E C142 H42F 109.5 . . ?
C141 C143 H14E 109.5 . . ?
C141 C143 H14F 109.5 . . ?
H14E C143 H14F 109.5 . . ?
C141 C143 H14G 109.5 . . ?
H14E C143 H14G 109.5 . . ?
H14F C143 H14G 109.5 . . ?
C140 C144 C145 112.6(9) . . ?
C140 C144 C146 112.9(10) . . ?
C145 C144 C146 109.1(9) . . ?
C140 C144 H14H 107.3 . . ?
C145 C144 H14H 107.3 . . ?
C146 C144 H14H 107.3 . . ?
C144 C145 H14I 109.5 . . ?
C144 C145 H14J 109.5 . . ?
H14I C145 H14J 109.5 . . ?
C144 C145 H14K 109.5 . . ?
H14I C145 H14K 109.5 . . ?
H14J C145 H14K 109.5 . . ?
C144 C146 H14L 109.5 . . ?
C144 C146 H14M 109.5 . . ?
H14L C146 H14M 109.5 . . ?
C144 C146 H14N 109.5 . . ?
H14L C146 H14N 109.5 . . ?
H14M C146 H14N 109.5 . . ?
C152 C147 C148 122.4(10) . . ?
C152 C147 N103 118.3(9) . . ?
C148 C147 N103 119.3(10) . . ?
C149 C148 C147 116.3(11) . . ?
C149 C148 C153 119.9(11) . . ?
C147 C148 C153 123.6(10) . . ?
C150 C149 C148 121.8(12) . . ?
C150 C149 H14O 119.1 . . ?
C148 C149 H14O 119.1 . . ?
C149 C150 C151 119.6(12) . . ?
C149 C150 H15B 120.2 . . ?
C151 C150 H15B 120.2 . . ?
C152 C151 C150 121.6(12) . . ?
C152 C151 H15C 119.2 . . ?
C150 C151 H15C 119.2 . . ?
C151 C152 C147 118.3(11) . . ?
C151 C152 C156 119.7(11) . . ?
C147 C152 C156 122.0(9) . . ?
C148 C153 C154 113.3(9) . . ?
C148 C153 C155 110.2(9) . . ?
C154 C153 C155 109.5(9) . . ?
C148 C153 H15D 107.9 . . ?
C154 C153 H15D 107.9 . . ?
C155 C153 H15D 107.9 . . ?
C153 C154 H15E 109.5 . . ?
C153 C154 H15F 109.5 . . ?
H15E C154 H15F 109.5 . . ?
C153 C154 H15G 109.5 . . ?
H15E C154 H15G 109.5 . . ?
H15F C154 H15G 109.5 . . ?
C153 C155 H15H 109.5 . . ?
C153 C155 H15I 109.5 . . ?
H15H C155 H15I 109.5 . . ?
C153 C155 H15J 109.5 . . ?
H15H C155 H15J 109.5 . . ?
H15I C155 H15J 109.5 . . ?
C157 C156 C152 115.2(10) . . ?
C157 C156 C158 109.5(10) . . ?
C152 C156 C158 110.9(9) . . ?
C157 C156 H15K 106.9 . . ?
C152 C156 H15K 106.9 . . ?
C158 C156 H15K 106.9 . . ?
C156 C157 H15L 109.5 . . ?
C156 C157 H15M 109.5 . . ?
H15L C157 H15M 109.5 . . ?
C156 C157 H15N 109.5 . . ?
H15L C157 H15N 109.5 . . ?
H15M C157 H15N 109.5 . . ?
C156 C158 H15O 109.5 . . ?
C156 C158 H15P 109.5 . . ?
H15O C158 H15P 109.5 . . ?
C156 C158 H15Q 109.5 . . ?
H15O C158 H15Q 109.5 . . ?
H15P C158 H15Q 109.5 . . ?
C160 C159 O101 111.4(10) . . ?
C160 C159 H15R 124.3 . . ?
O101 C159 H15R 124.3 . . ?
C159 C160 C161 106.2(12) . . ?
C159 C160 H16D 126.9 . . ?
C161 C160 H16D 126.9 . . ?
C160 C161 C162 105.7(10) . . ?
C160 C161 H16E 110.6 . . ?
C162 C161 H16E 110.6 . . ?
C160 C161 H16F 110.6 . . ?
C162 C161 H16F 110.6 . . ?
H16E C161 H16F 108.7 . . ?
O101 C162 C161 105.2(8) . . ?
O101 C162 H16G 110.7 . . ?
C161 C162 H16G 110.7 . . ?
O101 C162 H16H 110.7 . . ?
C161 C162 H16H 110.7 . . ?
H16G C162 H16H 108.8 . . ?
C207 C201 C202 118.2(17) . . ?
C207 C201 C206 124.8(17) . . ?
C202 C201 C206 117.0(15) . . ?
C203 C202 C201 119.9(16) . . ?
C203 C202 H20B 120.0 . . ?
C201 C202 H20B 120.0 . . ?
C202 C203 C204 129.4(17) . . ?
C202 C203 H20C 115.3 . . ?
C204 C203 H20C 115.3 . . ?
C203 C204 C205 106.3(15) . . ?
C203 C204 H20D 110.5 . . ?
C205 C204 H20D 110.5 . . ?
C203 C204 H20E 110.5 . . ?
C205 C204 H20E 110.5 . . ?
H20D C204 H20E 108.7 . . ?
C206 C205 C204 127.2(17) . . ?
C206 C205 H20F 116.4 . . ?
C204 C205 H20F 116.4 . . ?
C205 C206 C201 119.8(16) . . ?
C205 C206 H20G 120.1 . . ?
C201 C206 H20G 120.1 . . ?
C201 C207 H20H 109.5 . . ?
C201 C207 H20I 109.5 . . ?
H20H C207 H20I 109.5 . . ?
C201 C207 H20J 109.5 . . ?
H20H C207 H20J 109.5 . . ?
H20I C207 H20J 109.5 . . ?
C302 C301 C307 128(2) . . ?
C302 C301 C306 118(2) . . ?
C307 C301 C306 114(2) . . ?
C301 C302 C303 129(2) . . ?
C301 C302 H302 115.7 . . ?
C303 C302 H302 115.7 . . ?
C304 C303 C302 118(2) . . ?
C304 C303 H30D 121.2 . . ?
C302 C303 H30D 121.2 . . ?
C303 C304 C305 121(2) . . ?
C303 C304 H30E 119.7 . . ?
C305 C304 H30E 119.7 . . ?
C306 C305 C304 115(2) . . ?
C306 C305 H30F 122.3 . . ?
C304 C305 H30F 122.3 . . ?
C305 C306 C301 120(2) . . ?
C305 C306 H30G 120.1 . . ?
C301 C306 H30G 120.1 . . ?
C301 C307 H30H 109.5 . . ?
C301 C307 H30I 109.5 . . ?
H30H C307 H30I 109.5 . . ?
C301 C307 H30J 109.5 . . ?
H30H C307 H30J 109.5 . . ?
H30I C307 H30J 109.5 . . ?
C406 C401 C402 121.5(16) . . ?
C406 C401 C407 126.1(14) . . ?
C402 C401 C407 112.4(15) . . ?
C401 C402 C403 115.0(18) . . ?
C401 C402 H40A 122.5 . . ?
C403 C402 H40A 122.5 . . ?
C404 C403 C402 123.6(19) . . ?
C404 C403 H40B 118.2 . . ?
C402 C403 H40B 118.2 . . ?
C405 C404 C403 117.6(17) . . ?
C405 C404 H40C 121.2 . . ?
C403 C404 H40C 121.2 . . ?
C404 C405 C406 121.3(16) . . ?
C404 C405 H40D 119.3 . . ?
C406 C405 H40D 119.3 . . ?
C401 C406 C405 120.7(14) . . ?
C401 C406 H40E 119.6 . . ?
C405 C406 H40E 119.6 . . ?
C401 C407 H40F 109.5 . . ?
C401 C407 H40G 109.5 . . ?
H40F C407 H40G 109.5 . . ?
C401 C407 H40H 109.5 . . ?
H40F C407 H40H 109.5 . . ?
H40G C407 H40H 109.5 . . ?
C502 C501 C506 120.0 . . ?
C502 C501 C507 120.0(6) . . ?
C506 C501 C507 117.8(6) . . ?
C501 C502 C503 120.0 . . ?
C504 C503 C502 120.0 . . ?
C505 C504 C503 120.0 . . ?
C505 C504 C57A 118.5(6) . . ?
C503 C504 C57A 121.4(6) . . ?
C504 C505 C506 120.0 . . ?
C505 C506 C501 120.0 . . ?
C602 C601 C606 120.0 . . ?
C602 C601 C601 167.7(13) . 3_666 ?
C606 C601 C601 70.8(11) . 3_666 ?
C602 C601 C606 123.1(17) . 3_666 ?
C606 C601 C606 116.5(16) . 3_666 ?
C601 C601 C606 45.8(9) 3_666 3_666 ?
C603 C602 C601 120.0 . . ?
C604 C603 C602 120.0 . . ?
C603 C604 C605 120.0 . . ?
C606 C605 C604 120.0 . . ?
C605 C606 C601 120.0 . . ?
C605 C606 C601 173.2(7) . 3_666 ?
C601 C606 C601 63.5(11) . 3_666 ?
C705 C701 C702 128.8 . . ?
C705 C701 C704 64.4(10) . 3_565 ?
C702 C701 C704 71.6(13) . 3_565 ?
C701 C702 C703 114.5 . . ?
C701 C702 C704 63.0(14) . 3_565 ?
C703 C702 C704 53.4(13) . 3_565 ?
C704 C703 C704 40.5(13) . 3_565 ?
C704 C703 C702 107.3 . . ?
C704 C703 C702 67.1(13) 3_565 . ?
C704 C703 C705 61.6(14) . 3_565 ?
C704 C703 C705 101.8(19) 3_565 3_565 ?
C702 C703 C705 168.8(15) . 3_565 ?
C704 C704 C703 80.2(18) 3_565 . ?
C704 C704 C703 59(2) 3_565 3_565 ?
C703 C704 C703 139.5(14) . 3_565 ?
C704 C704 C705 151(2) 3_565 3_565 ?
C703 C704 C705 71.2(14) . 3_565 ?
C703 C704 C705 149(3) 3_565 3_565 ?
C704 C704 C701 162(3) 3_565 3_565 ?
C703 C704 C701 116.9(18) . 3_565 ?
C703 C704 C701 103.4(17) 3_565 3_565 ?
C705 C704 C701 47.2(11) 3_565 3_565 ?
C704 C704 C702 118(3) 3_565 3_565 ?
C703 C704 C702 160.2(16) . 3_565 ?
C703 C704 C702 59.5(13) 3_565 3_565 ?
C705 C704 C702 89.4(18) 3_565 3_565 ?
C701 C704 C702 45.4(9) 3_565 3_565 ?
C701 C705 C704 68.4(10) . 3_565 ?
C701 C705 C703 114.1(10) . 3_565 ?
C704 C705 C703 47.2(12) 3_565 3_565 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sm1 N2 2.357(7) . ?
Sm1 N1 2.390(8) . ?
Sm1 O1 2.434(7) . ?
Sm1 Cl2 2.719(3) . ?
Sm1 Cl3 2.748(3) . ?
Sm1 Cl1 2.768(3) . ?
Sm1 Sm2 3.9199(7) . ?
Sm2 N3 2.362(8) . ?
Sm2 N4 2.372(8) . ?
Sm2 Cl4 2.605(3) . ?
Sm2 Cl1 2.808(3) . ?
Sm2 Cl3 2.815(2) . ?
Sm2 Cl2 2.834(3) . ?
Sm11 N102 2.382(7) . ?
Sm11 N101 2.392(8) . ?
Sm11 O101 2.400(7) . ?
Sm11 Cl13 2.717(3) . ?
Sm11 Cl11 2.748(3) . ?
Sm11 Cl12 2.767(3) . ?
Sm11 Sm12 3.9309(7) . ?
Sm12 N103 2.371(8) . ?
Sm12 N104 2.394(7) . ?
Sm12 Cl14 2.614(3) . ?
Sm12 Cl11 2.812(3) . ?
Sm12 Cl12 2.819(2) . ?
Sm12 Cl13 2.825(3) . ?
O1 C62 1.460(10) . ?
O1 C59 1.492(12) . ?
O101 C159 1.449(12) . ?
O101 C162 1.486(11) . ?
N1 C2 1.364(11) . ?
N1 C18 1.442(12) . ?
N2 C4 1.365(11) . ?
N2 C6 1.459(12) . ?
N3 C31 1.347(11) . ?
N3 C47 1.459(11) . ?
N4 C33 1.333(12) . ?
N4 C35 1.452(12) . ?
N101 C102 1.341(11) . ?
N101 C118 1.446(11) . ?
N102 C104 1.328(11) . ?
N102 C106 1.463(11) . ?
N103 C131 1.351(12) . ?
N103 C147 1.457(12) . ?
N104 C133 1.341(11) . ?
N104 C135 1.466(12) . ?
C1 C2 1.508(12) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.366(13) . ?
C3 C4 1.387(13) . ?
C3 H3A 0.9500 . ?
C4 C5 1.535(12) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.385(13) . ?
C6 C11 1.396(13) . ?
C7 C8 1.412(14) . ?
C7 C12 1.517(13) . ?
C8 C9 1.390(15) . ?
C8 H8A 0.9500 . ?
C9 C10 1.368(16) . ?
C9 H9A 0.9500 . ?
C10 C11 1.365(14) . ?
C10 H10A 0.9500 . ?
C11 C15 1.548(14) . ?
C12 C13 1.528(13) . ?
C12 C14 1.546(13) . ?
C12 H12A 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.515(14) . ?
C15 C17 1.541(13) . ?
C15 H15A 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.390(13) . ?
C18 C23 1.396(14) . ?
C19 C20 1.382(14) . ?
C19 C24 1.545(14) . ?
C20 C21 1.380(15) . ?
C20 H20A 0.9500 . ?
C21 C22 1.377(15) . ?
C21 H21A 0.9500 . ?
C22 C23 1.384(14) . ?
C22 H22A 0.9500 . ?
C23 C27 1.520(14) . ?
C24 C25 1.513(14) . ?
C24 C26 1.541(14) . ?
C24 H24A 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C29 1.536(13) . ?
C27 C28 1.548(14) . ?
C27 H27A 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.521(12) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.412(12) . ?
C32 C33 1.391(13) . ?
C32 H32A 0.9500 . ?
C33 C34 1.549(13) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.386(15) . ?
C35 C40 1.423(15) . ?
C36 C37 1.425(15) . ?
C36 C41 1.505(17) . ?
C37 C38 1.365(18) . ?
C37 H37A 0.9500 . ?
C38 C39 1.397(17) . ?
C38 H38A 0.9500 . ?
C39 C40 1.380(15) . ?
C39 H39A 0.9500 . ?
C40 C44 1.501(17) . ?
C41 C42 1.487(17) . ?
C41 C43 1.565(18) . ?
C41 H41A 1.0000 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C46 1.541(16) . ?
C44 C45 1.545(16) . ?
C44 H44A 1.0000 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.397(14) . ?
C47 C52 1.410(13) . ?
C48 C49 1.377(13) . ?
C48 C53 1.503(14) . ?
C49 C50 1.386(15) . ?
C49 H49A 0.9500 . ?
C50 C51 1.362(16) . ?
C50 H50A 0.9500 . ?
C51 C52 1.410(13) . ?
C51 H51A 0.9500 . ?
C52 C56 1.512(15) . ?
C53 C54 1.529(13) . ?
C53 C55 1.553(13) . ?
C53 H53A 1.0000 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C58 1.517(15) . ?
C56 C57 1.542(14) . ?
C56 H56A 1.0000 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C60 1.468(16) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C61 1.479(15) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.519(14) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C101 C102 1.524(12) . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
C101 H10D 0.9800 . ?
C102 C103 1.404(12) . ?
C103 C104 1.402(12) . ?
C103 H10E 0.9500 . ?
C104 C105 1.510(12) . ?
C105 H10F 0.9800 . ?
C105 H10G 0.9800 . ?
C105 H10H 0.9800 . ?
C106 C111 1.408(13) . ?
C106 C107 1.463(13) . ?
C107 C108 1.370(14) . ?
C107 C115 1.495(14) . ?
C108 C109 1.410(15) . ?
C108 H10I 0.9500 . ?
C109 C110 1.346(15) . ?
C109 H10J 0.9500 . ?
C110 C111 1.394(13) . ?
C110 H11A 0.9500 . ?
C111 C112 1.521(13) . ?
C112 C113 1.500(14) . ?
C112 C114 1.577(12) . ?
C112 H11B 1.0000 . ?
C113 H11C 0.9800 . ?
C113 H11D 0.9800 . ?
C113 H11E 0.9800 . ?
C114 H11F 0.9800 . ?
C114 H11G 0.9800 . ?
C114 H11H 0.9800 . ?
C115 C116 1.533(14) . ?
C115 C117 1.552(13) . ?
C115 H11I 1.0000 . ?
C116 H11J 0.9800 . ?
C116 H11K 0.9800 . ?
C116 H11L 0.9800 . ?
C117 H11M 0.9800 . ?
C117 H11N 0.9800 . ?
C117 H11O 0.9800 . ?
C118 C119 1.408(13) . ?
C118 C123 1.409(14) . ?
C119 C120 1.384(14) . ?
C119 C124 1.509(14) . ?
C120 C121 1.398(16) . ?
C120 H12B 0.9500 . ?
C121 C122 1.389(15) . ?
C121 H12C 0.9500 . ?
C122 C123 1.369(14) . ?
C122 H12D 0.9500 . ?
C123 C127 1.529(14) . ?
C124 C126 1.517(14) . ?
C124 C125 1.551(14) . ?
C124 H12E 1.0000 . ?
C125 H12F 0.9800 . ?
C125 H12G 0.9800 . ?
C125 H12H 0.9800 . ?
C126 H12I 0.9800 . ?
C126 H12J 0.9800 . ?
C126 H12K 0.9800 . ?
C127 C129 1.519(14) . ?
C127 C128 1.564(15) . ?
C127 H12L 1.0000 . ?
C128 H12M 0.9800 . ?
C128 H12N 0.9800 . ?
C128 H12O 0.9800 . ?
C129 H12P 0.9800 . ?
C129 H12Q 0.9800 . ?
C129 H12R 0.9800 . ?
C130 C131 1.506(13) . ?
C130 H13D 0.9800 . ?
C130 H13E 0.9800 . ?
C130 H13F 0.9800 . ?
C131 C132 1.409(14) . ?
C132 C133 1.392(13) . ?
C132 H13G 0.9500 . ?
C133 C134 1.448(13) . ?
C134 H13H 0.9800 . ?
C134 H13I 0.9800 . ?
C134 H13J 0.9800 . ?
C135 C136 1.388(14) . ?
C135 C140 1.403(14) . ?
C136 C137 1.410(14) . ?
C136 C141 1.530(15) . ?
C137 C138 1.384(15) . ?
C137 H13K 0.9500 . ?
C138 C139 1.377(14) . ?
C138 H13L 0.9500 . ?
C139 C140 1.407(13) . ?
C139 H13M 0.9500 . ?
C140 C144 1.492(14) . ?
C141 C142 1.498(15) . ?
C141 C143 1.497(15) . ?
C141 H14D 1.0000 . ?
C142 H42D 0.9800 . ?
C142 H42E 0.9800 . ?
C142 H42F 0.9800 . ?
C143 H14E 0.9800 . ?
C143 H14F 0.9800 . ?
C143 H14G 0.9800 . ?
C144 C145 1.522(14) . ?
C144 C146 1.523(13) . ?
C144 H14H 1.0000 . ?
C145 H14I 0.9800 . ?
C145 H14J 0.9800 . ?
C145 H14K 0.9800 . ?
C146 H14L 0.9800 . ?
C146 H14M 0.9800 . ?
C146 H14N 0.9800 . ?
C147 C152 1.390(14) . ?
C147 C148 1.424(14) . ?
C148 C149 1.412(15) . ?
C148 C153 1.504(15) . ?
C149 C150 1.369(16) . ?
C149 H14O 0.9500 . ?
C150 C151 1.401(15) . ?
C150 H15B 0.9500 . ?
C151 C152 1.373(14) . ?
C151 H15C 0.9500 . ?
C152 C156 1.515(14) . ?
C153 C154 1.534(14) . ?
C153 C155 1.537(13) . ?
C153 H15D 1.0000 . ?
C154 H15E 0.9800 . ?
C154 H15F 0.9800 . ?
C154 H15G 0.9800 . ?
C155 H15H 0.9800 . ?
C155 H15I 0.9800 . ?
C155 H15J 0.9800 . ?
C156 C157 1.514(14) . ?
C156 C158 1.552(15) . ?
C156 H15K 1.0000 . ?
C157 H15L 0.9800 . ?
C157 H15M 0.9800 . ?
C157 H15N 0.9800 . ?
C158 H15O 0.9800 . ?
C158 H15P 0.9800 . ?
C158 H15Q 0.9800 . ?
C159 C160 1.389(16) . ?
C159 H15R 0.9500 . ?
C160 C161 1.437(16) . ?
C160 H16D 0.9500 . ?
C161 C162 1.493(15) . ?
C161 H16E 0.9900 . ?
C161 H16F 0.9900 . ?
C162 H16G 0.9900 . ?
C162 H16H 0.9900 . ?
C201 C207 1.354(19) . ?
C201 C202 1.393(19) . ?
C201 C206 1.406(19) . ?
C202 C203 1.315(16) . ?
C202 H20B 0.9500 . ?
C203 C204 1.421(19) . ?
C203 H20C 0.9500 . ?
C204 C205 1.47(2) . ?
C204 H20D 0.9900 . ?
C204 H20E 0.9900 . ?
C205 C206 1.323(18) . ?
C205 H20F 0.9500 . ?
C206 H20G 0.9500 . ?
C207 H20H 0.9800 . ?
C207 H20I 0.9800 . ?
C207 H20J 0.9800 . ?
C301 C302 1.21(3) . ?
C301 C307 1.28(3) . ?
C301 C306 1.43(3) . ?
C302 C303 1.30(3) . ?
C302 H302 0.9500 . ?
C303 C304 1.29(3) . ?
C303 H30D 0.9500 . ?
C304 C305 1.46(3) . ?
C304 H30E 0.9500 . ?
C305 C306 1.32(3) . ?
C305 H30F 0.9500 . ?
C306 H30G 0.9500 . ?
C307 H30H 0.9800 . ?
C307 H30I 0.9800 . ?
C307 H30J 0.9800 . ?
C401 C406 1.295(16) . ?
C401 C402 1.390(19) . ?
C401 C407 1.471(17) . ?
C402 C403 1.42(2) . ?
C402 H40A 0.9500 . ?
C403 C404 1.38(2) . ?
C403 H40B 0.9500 . ?
C404 C405 1.285(17) . ?
C404 H40C 0.9500 . ?
C405 C406 1.442(17) . ?
C405 H40D 0.9500 . ?
C406 H40E 0.9500 . ?
C407 H40F 0.9800 . ?
C407 H40G 0.9800 . ?
C407 H40H 0.9800 . ?
C501 C502 1.3900 . ?
C501 C506 1.3900 . ?
C501 C507 1.534(7) . ?
C502 C503 1.3900 . ?
C503 C504 1.3900 . ?
C504 C505 1.3900 . ?
C504 C57A 1.523(6) . ?
C505 C506 1.3900 . ?
C601 C602 1.3900 . ?
C601 C606 1.3900 . ?
C601 C601 1.74(3) 3_666 ?
C601 C606 1.83(2) 3_666 ?
C602 C603 1.3900 . ?
C603 C604 1.3900 . ?
C604 C605 1.3900 . ?
C605 C606 1.3900 . ?
C606 C601 1.83(2) 3_666 ?
C701 C705 1.2202 . ?
C701 C702 1.2362 . ?
C701 C704 1.55(3) 3_565 ?
C702 C703 1.5408 . ?
C702 C704 1.65(3) 3_565 ?
C703 C704 1.2526 . ?
C703 C704 1.44(3) 3_565 ?
C703 C705 1.61(4) 3_565 ?
C704 C704 0.95(4) 3_565 ?
C704 C703 1.44(4) 3_565 ?
C704 C705 1.50(4) 3_565 ?
C704 C701 1.55(3) 3_565 ?
C704 C702 1.65(3) 3_565 ?
C705 C704 1.50(4) 3_565 ?
C705 C703 1.61(4) 3_565 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Sm1 Sm2 N3 -161.5(3) . . . . ?
N1 Sm1 Sm2 N3 -30.8(4) . . . . ?
O1 Sm1 Sm2 N3 87.5(3) . . . . ?
Cl2 Sm1 Sm2 N3 -88.3(2) . . . . ?
Cl3 Sm1 Sm2 N3 30.4(2) . . . . ?
Cl1 Sm1 Sm2 N3 150.2(2) . . . . ?
N2 Sm1 Sm2 N4 -58.1(4) . . . . ?
N1 Sm1 Sm2 N4 72.6(4) . . . . ?
O1 Sm1 Sm2 N4 -169.1(3) . . . . ?
Cl2 Sm1 Sm2 N4 15.1(3) . . . . ?
Cl3 Sm1 Sm2 N4 133.8(3) . . . . ?
Cl1 Sm1 Sm2 N4 -106.4(3) . . . . ?
N2 Sm1 Sm2 Cl4 74.0(3) . . . . ?
N1 Sm1 Sm2 Cl4 -155.3(3) . . . . ?
O1 Sm1 Sm2 Cl4 -37.06(18) . . . . ?
Cl2 Sm1 Sm2 Cl4 147.17(12) . . . . ?
Cl3 Sm1 Sm2 Cl4 -94.12(12) . . . . ?
Cl1 Sm1 Sm2 Cl4 25.65(12) . . . . ?
N2 Sm1 Sm2 Cl1 48.3(3) . . . . ?
N1 Sm1 Sm2 Cl1 179.0(3) . . . . ?
O1 Sm1 Sm2 Cl1 -62.72(19) . . . . ?
Cl2 Sm1 Sm2 Cl1 121.52(13) . . . . ?
Cl3 Sm1 Sm2 Cl1 -119.77(13) . . . . ?
N2 Sm1 Sm2 Cl3 168.1(3) . . . . ?
N1 Sm1 Sm2 Cl3 -61.2(3) . . . . ?
O1 Sm1 Sm2 Cl3 57.05(19) . . . . ?
Cl2 Sm1 Sm2 Cl3 -118.71(13) . . . . ?
Cl1 Sm1 Sm2 Cl3 119.77(13) . . . . ?
N2 Sm1 Sm2 Cl2 -73.2(3) . . . . ?
N1 Sm1 Sm2 Cl2 57.5(3) . . . . ?
O1 Sm1 Sm2 Cl2 175.77(19) . . . . ?
Cl3 Sm1 Sm2 Cl2 118.71(13) . . . . ?
Cl1 Sm1 Sm2 Cl2 -121.52(13) . . . . ?
N102 Sm11 Sm12 N103 -165.0(3) . . . . ?
N101 Sm11 Sm12 N103 -31.2(4) . . . . ?
O101 Sm11 Sm12 N103 84.8(3) . . . . ?
Cl13 Sm11 Sm12 N103 -92.6(2) . . . . ?
Cl11 Sm11 Sm12 N103 25.8(3) . . . . ?
Cl12 Sm11 Sm12 N103 145.7(2) . . . . ?
N102 Sm11 Sm12 N104 -62.2(4) . . . . ?
N101 Sm11 Sm12 N104 71.6(4) . . . . ?
O101 Sm11 Sm12 N104 -172.4(3) . . . . ?
Cl13 Sm11 Sm12 N104 10.3(3) . . . . ?
Cl11 Sm11 Sm12 N104 128.7(3) . . . . ?
Cl12 Sm11 Sm12 N104 -111.4(2) . . . . ?
N102 Sm11 Sm12 Cl14 69.3(3) . . . . ?
N101 Sm11 Sm12 Cl14 -156.9(3) . . . . ?
O101 Sm11 Sm12 Cl14 -40.89(18) . . . . ?
Cl13 Sm11 Sm12 Cl14 141.72(12) . . . . ?
Cl11 Sm11 Sm12 Cl14 -99.85(12) . . . . ?
Cl12 Sm11 Sm12 Cl14 20.09(11) . . . . ?
N102 Sm11 Sm12 Cl11 169.1(3) . . . . ?
N101 Sm11 Sm12 Cl11 -57.0(3) . . . . ?
O101 Sm11 Sm12 Cl11 58.96(18) . . . . ?
Cl13 Sm11 Sm12 Cl11 -118.43(13) . . . . ?
Cl12 Sm11 Sm12 Cl11 119.94(13) . . . . ?
N102 Sm11 Sm12 Cl12 49.2(3) . . . . ?
N101 Sm11 Sm12 Cl12 -177.0(3) . . . . ?
O101 Sm11 Sm12 Cl12 -60.98(18) . . . . ?
Cl13 Sm11 Sm12 Cl12 121.63(12) . . . . ?
Cl11 Sm11 Sm12 Cl12 -119.94(13) . . . . ?
N102 Sm11 Sm12 Cl13 -72.4(3) . . . . ?
N101 Sm11 Sm12 Cl13 61.4(3) . . . . ?
O101 Sm11 Sm12 Cl13 177.39(18) . . . . ?
Cl11 Sm11 Sm12 Cl13 118.43(13) . . . . ?
Cl12 Sm11 Sm12 Cl13 -121.63(12) . . . . ?
N2 Sm1 Cl1 Sm2 -147.4(2) . . . . ?
N1 Sm1 Cl1 Sm2 -173(2) . . . . ?
O1 Sm1 Cl1 Sm2 123.72(16) . . . . ?
Cl2 Sm1 Cl1 Sm2 -39.10(8) . . . . ?
Cl3 Sm1 Cl1 Sm2 39.83(8) . . . . ?
N3 Sm2 Cl1 Sm1 -76.9(4) . . . . ?
N4 Sm2 Cl1 Sm1 108.1(3) . . . . ?
Cl4 Sm2 Cl1 Sm1 -159.72(9) . . . . ?
Cl3 Sm2 Cl1 Sm1 -39.05(8) . . . . ?
Cl2 Sm2 Cl1 Sm1 37.69(8) . . . . ?
N2 Sm1 Cl2 Sm2 133.6(2) . . . . ?
N1 Sm1 Cl2 Sm2 -145.1(2) . . . . ?
O1 Sm1 Cl2 Sm2 -10.1(4) . . . . ?
Cl3 Sm1 Cl2 Sm2 -40.34(8) . . . . ?
Cl1 Sm1 Cl2 Sm2 38.66(8) . . . . ?
N3 Sm2 Cl2 Sm1 117.10(19) . . . . ?
N4 Sm2 Cl2 Sm1 -167.8(2) . . . . ?
Cl4 Sm2 Cl2 Sm1 -81.5(2) . . . . ?
Cl1 Sm2 Cl2 Sm1 -38.49(8) . . . . ?
Cl3 Sm2 Cl2 Sm1 39.82(8) . . . . ?
N2 Sm1 Cl3 Sm2 -97.1(13) . . . . ?
N1 Sm1 Cl3 Sm2 143.1(2) . . . . ?
O1 Sm1 Cl3 Sm2 -127.87(16) . . . . ?
Cl2 Sm1 Cl3 Sm2 40.68(8) . . . . ?
Cl1 Sm1 Cl3 Sm2 -39.71(8) . . . . ?
N3 Sm2 Cl3 Sm1 -155.48(19) . . . . ?
N4 Sm2 Cl3 Sm1 -91.3(4) . . . . ?
Cl4 Sm2 Cl3 Sm1 115.62(9) . . . . ?
Cl1 Sm2 Cl3 Sm1 39.39(8) . . . . ?
Cl2 Sm2 Cl3 Sm1 -39.33(8) . . . . ?
N102 Sm11 Cl11 Sm12 -107.6(13) . . . . ?
N101 Sm11 Cl11 Sm12 145.7(2) . . . . ?
O101 Sm11 Cl11 Sm12 -125.43(16) . . . . ?
Cl13 Sm11 Cl11 Sm12 40.63(8) . . . . ?
Cl12 Sm11 Cl11 Sm12 -39.69(8) . . . . ?
N103 Sm12 Cl11 Sm11 -159.3(2) . . . . ?
N104 Sm12 Cl11 Sm11 -96.0(3) . . . . ?
Cl14 Sm12 Cl11 Sm11 112.87(10) . . . . ?
Cl12 Sm12 Cl11 Sm11 39.21(8) . . . . ?
Cl13 Sm12 Cl11 Sm11 -39.37(8) . . . . ?
N102 Sm11 Cl12 Sm12 -147.82(19) . . . . ?
N101 Sm11 Cl12 Sm12 161.4(18) . . . . ?
O101 Sm11 Cl12 Sm12 123.92(16) . . . . ?
Cl13 Sm11 Cl12 Sm12 -38.79(8) . . . . ?
Cl11 Sm11 Cl12 Sm12 39.58(8) . . . . ?
N103 Sm12 Cl12 Sm11 -82.2(5) . . . . ?
N104 Sm12 Cl12 Sm11 106.4(2) . . . . ?
Cl14 Sm12 Cl12 Sm11 -164.14(9) . . . . ?
Cl11 Sm12 Cl12 Sm11 -38.89(8) . . . . ?
Cl13 Sm12 Cl12 Sm11 37.52(8) . . . . ?
N102 Sm11 Cl13 Sm12 135.18(19) . . . . ?
N101 Sm11 Cl13 Sm12 -143.5(2) . . . . ?
O101 Sm11 Cl13 Sm12 -5.9(4) . . . . ?
Cl11 Sm11 Cl13 Sm12 -40.41(8) . . . . ?
Cl12 Sm11 Cl13 Sm12 38.69(8) . . . . ?
N103 Sm12 Cl13 Sm11 115.1(2) . . . . ?
N104 Sm12 Cl13 Sm11 -171.8(2) . . . . ?
Cl14 Sm12 Cl13 Sm11 -86.71(18) . . . . ?
Cl11 Sm12 Cl13 Sm11 39.92(8) . . . . ?
Cl12 Sm12 Cl13 Sm11 -38.35(8) . . . . ?
N2 Sm1 O1 C62 44.2(7) . . . . ?
N1 Sm1 O1 C62 -32.7(7) . . . . ?
Cl2 Sm1 O1 C62 -169.7(6) . . . . ?
Cl3 Sm1 O1 C62 -140.1(7) . . . . ?
Cl1 Sm1 O1 C62 142.9(7) . . . . ?
Sm2 Sm1 O1 C62 -177.5(7) . . . . ?
N2 Sm1 O1 C59 -144.3(8) . . . . ?
N1 Sm1 O1 C59 138.9(8) . . . . ?
Cl2 Sm1 O1 C59 1.9(10) . . . . ?
Cl3 Sm1 O1 C59 31.4(8) . . . . ?
Cl1 Sm1 O1 C59 -45.6(8) . . . . ?
Sm2 Sm1 O1 C59 -6.0(8) . . . . ?
N102 Sm11 O101 C159 -146.1(9) . . . . ?
N101 Sm11 O101 C159 138.0(9) . . . . ?
Cl13 Sm11 O101 C159 -2.2(11) . . . . ?
Cl11 Sm11 O101 C159 31.5(8) . . . . ?
Cl12 Sm11 O101 C159 -45.7(8) . . . . ?
Sm12 Sm11 O101 C159 -6.6(9) . . . . ?
N102 Sm11 O101 C162 42.0(7) . . . . ?
N101 Sm11 O101 C162 -33.9(7) . . . . ?
Cl13 Sm11 O101 C162 -174.0(5) . . . . ?
Cl11 Sm11 O101 C162 -140.4(7) . . . . ?
Cl12 Sm11 O101 C162 142.4(6) . . . . ?
Sm12 Sm11 O101 C162 -178.5(6) . . . . ?
N2 Sm1 N1 C2 -23.3(8) . . . . ?
O1 Sm1 N1 C2 65.8(8) . . . . ?
Cl2 Sm1 N1 C2 -130.3(7) . . . . ?
Cl3 Sm1 N1 C2 149.1(7) . . . . ?
Cl1 Sm1 N1 C2 2(3) . . . . ?
Sm2 Sm1 N1 C2 -169.6(6) . . . . ?
N2 Sm1 N1 C18 156.6(7) . . . . ?
O1 Sm1 N1 C18 -114.2(6) . . . . ?
Cl2 Sm1 N1 C18 49.6(6) . . . . ?
Cl3 Sm1 N1 C18 -30.9(6) . . . . ?
Cl1 Sm1 N1 C18 -178(34) . . . . ?
Sm2 Sm1 N1 C18 10.3(8) . . . . ?
N1 Sm1 N2 C4 25.2(8) . . . . ?
O1 Sm1 N2 C4 -66.1(8) . . . . ?
Cl2 Sm1 N2 C4 127.3(7) . . . . ?
Cl3 Sm1 N2 C4 -96.6(15) . . . . ?
Cl1 Sm1 N2 C4 -152.6(8) . . . . ?
Sm2 Sm1 N2 C4 174.6(6) . . . . ?
N1 Sm1 N2 C6 -158.8(7) . . . . ?
O1 Sm1 N2 C6 110.0(6) . . . . ?
Cl2 Sm1 N2 C6 -56.6(6) . . . . ?
Cl3 Sm1 N2 C6 79.4(15) . . . . ?
Cl1 Sm1 N2 C6 23.4(6) . . . . ?
Sm2 Sm1 N2 C6 -9.3(7) . . . . ?
N4 Sm2 N3 C31 36.0(7) . . . . ?
Cl4 Sm2 N3 C31 -58.3(7) . . . . ?
Cl1 Sm2 N3 C31 -139.8(6) . . . . ?
Cl3 Sm2 N3 C31 -176.3(7) . . . . ?
Cl2 Sm2 N3 C31 113.7(7) . . . . ?
Sm1 Sm2 N3 C31 162.8(6) . . . . ?
N4 Sm2 N3 C47 -154.0(7) . . . . ?
Cl4 Sm2 N3 C47 111.7(7) . . . . ?
Cl1 Sm2 N3 C47 30.2(9) . . . . ?
Cl3 Sm2 N3 C47 -6.3(6) . . . . ?
Cl2 Sm2 N3 C47 -76.3(7) . . . . ?
Sm1 Sm2 N3 C47 -27.2(7) . . . . ?
N3 Sm2 N4 C33 -39.5(7) . . . . ?
Cl4 Sm2 N4 C33 50.9(7) . . . . ?
Cl1 Sm2 N4 C33 138.4(7) . . . . ?
Cl3 Sm2 N4 C33 -105.4(7) . . . . ?
Cl2 Sm2 N4 C33 -155.1(7) . . . . ?
Sm1 Sm2 N4 C33 -165.5(6) . . . . ?
N3 Sm2 N4 C35 151.1(8) . . . . ?
Cl4 Sm2 N4 C35 -118.5(8) . . . . ?
Cl1 Sm2 N4 C35 -31.0(8) . . . . ?
Cl3 Sm2 N4 C35 85.2(8) . . . . ?
Cl2 Sm2 N4 C35 35.6(7) . . . . ?
Sm1 Sm2 N4 C35 25.1(8) . . . . ?
N102 Sm11 N101 C102 -19.0(8) . . . . ?
O101 Sm11 N101 C102 70.1(8) . . . . ?
Cl13 Sm11 N101 C102 -126.4(8) . . . . ?
Cl11 Sm11 N101 C102 153.2(8) . . . . ?
Cl12 Sm11 N101 C102 33(2) . . . . ?
Sm12 Sm11 N101 C102 -168.0(7) . . . . ?
N102 Sm11 N101 C118 156.5(7) . . . . ?
O101 Sm11 N101 C118 -114.5(6) . . . . ?
Cl13 Sm11 N101 C118 49.0(7) . . . . ?
Cl11 Sm11 N101 C118 -31.3(7) . . . . ?
Cl12 Sm11 N101 C118 -151.7(16) . . . . ?
Sm12 Sm11 N101 C118 7.5(8) . . . . ?
N101 Sm11 N102 C104 21.5(8) . . . . ?
O101 Sm11 N102 C104 -69.5(8) . . . . ?
Cl13 Sm11 N102 C104 125.9(8) . . . . ?
Cl11 Sm11 N102 C104 -87.2(16) . . . . ?
Cl12 Sm11 N102 C104 -153.6(8) . . . . ?
Sm12 Sm11 N102 C104 172.9(7) . . . . ?
N101 Sm11 N102 C106 -159.7(6) . . . . ?
O101 Sm11 N102 C106 109.3(6) . . . . ?
Cl13 Sm11 N102 C106 -55.3(6) . . . . ?
Cl11 Sm11 N102 C106 91.7(14) . . . . ?
Cl12 Sm11 N102 C106 25.2(6) . . . . ?
Sm12 Sm11 N102 C106 -8.3(7) . . . . ?
N104 Sm12 N103 C131 36.6(7) . . . . ?
Cl14 Sm12 N103 C131 -56.2(7) . . . . ?
Cl11 Sm12 N103 C131 -178.3(7) . . . . ?
Cl12 Sm12 N103 C131 -136.6(6) . . . . ?
Cl13 Sm12 N103 C131 113.3(7) . . . . ?
Sm11 Sm12 N103 C131 163.9(6) . . . . ?
N104 Sm12 N103 C147 -154.7(8) . . . . ?
Cl14 Sm12 N103 C147 112.6(7) . . . . ?
Cl11 Sm12 N103 C147 -9.6(7) . . . . ?
Cl12 Sm12 N103 C147 32.1(10) . . . . ?
Cl13 Sm12 N103 C147 -78.0(7) . . . . ?
Sm11 Sm12 N103 C147 -27.4(8) . . . . ?
N103 Sm12 N104 C133 -40.9(8) . . . . ?
Cl14 Sm12 N104 C133 49.4(7) . . . . ?
Cl11 Sm12 N104 C133 -106.4(7) . . . . ?
Cl12 Sm12 N104 C133 135.0(7) . . . . ?
Cl13 Sm12 N104 C133 -160.0(8) . . . . ?
Sm11 Sm12 N104 C133 -167.1(6) . . . . ?
N103 Sm12 N104 C135 152.9(7) . . . . ?
Cl14 Sm12 N104 C135 -116.8(7) . . . . ?
Cl11 Sm12 N104 C135 87.4(7) . . . . ?
Cl12 Sm12 N104 C135 -31.2(8) . . . . ?
Cl13 Sm12 N104 C135 33.8(6) . . . . ?
Sm11 Sm12 N104 C135 26.7(7) . . . . ?
C18 N1 C2 C3 -168.2(9) . . . . ?
Sm1 N1 C2 C3 11.8(14) . . . . ?
C18 N1 C2 C1 10.7(13) . . . . ?
Sm1 N1 C2 C1 -169.4(7) . . . . ?
N1 C2 C3 C4 13.7(18) . . . . ?
C1 C2 C3 C4 -165.2(11) . . . . ?
C6 N2 C4 C3 168.5(9) . . . . ?
Sm1 N2 C4 C3 -15.7(14) . . . . ?
C6 N2 C4 C5 -10.0(13) . . . . ?
Sm1 N2 C4 C5 165.8(6) . . . . ?
C2 C3 C4 N2 -11.9(18) . . . . ?
C2 C3 C4 C5 166.6(11) . . . . ?
C4 N2 C6 C7 -99.7(10) . . . . ?
Sm1 N2 C6 C7 83.8(9) . . . . ?
C4 N2 C6 C11 83.7(11) . . . . ?
Sm1 N2 C6 C11 -92.8(9) . . . . ?
C11 C6 C7 C8 0.5(15) . . . . ?
N2 C6 C7 C8 -176.1(9) . . . . ?
C11 C6 C7 C12 -177.9(9) . . . . ?
N2 C6 C7 C12 5.5(14) . . . . ?
C6 C7 C8 C9 0.4(17) . . . . ?
C12 C7 C8 C9 178.8(11) . . . . ?
C7 C8 C9 C10 -0.1(19) . . . . ?
C8 C9 C10 C11 -1(2) . . . . ?
C9 C10 C11 C6 1.8(17) . . . . ?
C9 C10 C11 C15 -177.3(11) . . . . ?
C7 C6 C11 C10 -1.5(15) . . . . ?
N2 C6 C11 C10 174.9(9) . . . . ?
C7 C6 C11 C15 177.5(9) . . . . ?
N2 C6 C11 C15 -6.0(14) . . . . ?
C6 C7 C12 C13 -154.2(10) . . . . ?
C8 C7 C12 C13 27.4(14) . . . . ?
C6 C7 C12 C14 80.2(12) . . . . ?
C8 C7 C12 C14 -98.2(12) . . . . ?
C10 C11 C15 C16 -64.0(13) . . . . ?
C6 C11 C15 C16 117.0(11) . . . . ?
C10 C11 C15 C17 58.1(13) . . . . ?
C6 C11 C15 C17 -120.9(11) . . . . ?
C2 N1 C18 C19 -103.2(11) . . . . ?
Sm1 N1 C18 C19 76.8(9) . . . . ?
C2 N1 C18 C23 78.2(11) . . . . ?
Sm1 N1 C18 C23 -101.8(8) . . . . ?
C23 C18 C19 C20 -1.2(15) . . . . ?
N1 C18 C19 C20 -179.7(9) . . . . ?
C23 C18 C19 C24 -177.5(9) . . . . ?
N1 C18 C19 C24 4.0(14) . . . . ?
C18 C19 C20 C21 0.6(16) . . . . ?
C24 C19 C20 C21 176.9(10) . . . . ?
C19 C20 C21 C22 0.4(17) . . . . ?
C20 C21 C22 C23 -0.7(16) . . . . ?
C21 C22 C23 C18 0.1(15) . . . . ?
C21 C22 C23 C27 -177.2(9) . . . . ?
C19 C18 C23 C22 0.8(14) . . . . ?
N1 C18 C23 C22 179.4(9) . . . . ?
C19 C18 C23 C27 178.0(9) . . . . ?
N1 C18 C23 C27 -3.4(14) . . . . ?
C20 C19 C24 C25 32.2(14) . . . . ?
C18 C19 C24 C25 -151.5(9) . . . . ?
C20 C19 C24 C26 -87.7(12) . . . . ?
C18 C19 C24 C26 88.6(12) . . . . ?
C22 C23 C27 C29 -58.6(12) . . . . ?
C18 C23 C27 C29 124.2(10) . . . . ?
C22 C23 C27 C28 61.1(13) . . . . ?
C18 C23 C27 C28 -116.1(11) . . . . ?
C47 N3 C31 C32 170.9(9) . . . . ?
Sm2 N3 C31 C32 -18.9(12) . . . . ?
C47 N3 C31 C30 -9.2(12) . . . . ?
Sm2 N3 C31 C30 161.0(6) . . . . ?
N3 C31 C32 C33 -15.4(17) . . . . ?
C30 C31 C32 C33 164.6(10) . . . . ?
C35 N4 C33 C32 -162.9(10) . . . . ?
Sm2 N4 C33 C32 27.4(14) . . . . ?
C35 N4 C33 C34 13.5(14) . . . . ?
Sm2 N4 C33 C34 -156.1(8) . . . . ?
C31 C32 C33 N4 10.2(18) . . . . ?
C31 C32 C33 C34 -166.4(10) . . . . ?
C33 N4 C35 C36 -101.6(11) . . . . ?
Sm2 N4 C35 C36 68.1(11) . . . . ?
C33 N4 C35 C40 80.8(12) . . . . ?
Sm2 N4 C35 C40 -109.6(9) . . . . ?
C40 C35 C36 C37 -2.3(16) . . . . ?
N4 C35 C36 C37 -179.9(9) . . . . ?
C40 C35 C36 C41 177.0(10) . . . . ?
N4 C35 C36 C41 -0.6(16) . . . . ?
C35 C36 C37 C38 1.3(17) . . . . ?
C41 C36 C37 C38 -178.0(12) . . . . ?
C36 C37 C38 C39 -2(2) . . . . ?
C37 C38 C39 C40 3(2) . . . . ?
C38 C39 C40 C35 -4.1(17) . . . . ?
C38 C39 C40 C44 179.5(12) . . . . ?
C36 C35 C40 C39 3.8(16) . . . . ?
N4 C35 C40 C39 -178.6(9) . . . . ?
C36 C35 C40 C44 -180.0(10) . . . . ?
N4 C35 C40 C44 -2.4(16) . . . . ?
C35 C36 C41 C42 101.3(16) . . . . ?
C37 C36 C41 C42 -79.4(16) . . . . ?
C35 C36 C41 C43 -133.3(12) . . . . ?
C37 C36 C41 C43 46.1(16) . . . . ?
C39 C40 C44 C46 -59.7(14) . . . . ?
C35 C40 C44 C46 124.1(11) . . . . ?
C39 C40 C44 C45 63.9(15) . . . . ?
C35 C40 C44 C45 -112.3(12) . . . . ?
C31 N3 C47 C48 88.4(11) . . . . ?
Sm2 N3 C47 C48 -82.2(10) . . . . ?
C31 N3 C47 C52 -97.2(10) . . . . ?
Sm2 N3 C47 C52 92.2(9) . . . . ?
C52 C47 C48 C49 1.3(15) . . . . ?
N3 C47 C48 C49 175.4(9) . . . . ?
C52 C47 C48 C53 -176.7(9) . . . . ?
N3 C47 C48 C53 -2.7(14) . . . . ?
C47 C48 C49 C50 -1.5(15) . . . . ?
C53 C48 C49 C50 176.6(9) . . . . ?
C48 C49 C50 C51 0.8(17) . . . . ?
C49 C50 C51 C52 0.1(17) . . . . ?
C50 C51 C52 C47 -0.2(16) . . . . ?
C50 C51 C52 C56 -178.4(11) . . . . ?
C48 C47 C52 C51 -0.6(15) . . . . ?
N3 C47 C52 C51 -174.8(9) . . . . ?
C48 C47 C52 C56 177.6(10) . . . . ?
N3 C47 C52 C56 3.4(14) . . . . ?
C49 C48 C53 C54 -66.9(12) . . . . ?
C47 C48 C53 C54 111.0(11) . . . . ?
C49 C48 C53 C55 53.6(12) . . . . ?
C47 C48 C53 C55 -128.4(10) . . . . ?
C51 C52 C56 C58 -89.2(12) . . . . ?
C47 C52 C56 C58 92.7(12) . . . . ?
C51 C52 C56 C57 36.2(15) . . . . ?
C47 C52 C56 C57 -141.9(10) . . . . ?
C62 O1 C59 C60 -8.9(13) . . . . ?
Sm1 O1 C59 C60 178.5(8) . . . . ?
O1 C59 C60 C61 28.6(15) . . . . ?
C59 C60 C61 C62 -37.0(15) . . . . ?
C59 O1 C62 C61 -13.1(12) . . . . ?
Sm1 O1 C62 C61 159.2(7) . . . . ?
C60 C61 C62 O1 29.5(13) . . . . ?
C118 N101 C102 C103 -168.6(10) . . . . ?
Sm11 N101 C102 C103 6.8(15) . . . . ?
C118 N101 C102 C101 13.0(14) . . . . ?
Sm11 N101 C102 C101 -171.7(7) . . . . ?
N101 C102 C103 C104 17.1(17) . . . . ?
C101 C102 C103 C104 -164.4(10) . . . . ?
C106 N102 C104 C103 170.6(9) . . . . ?
Sm11 N102 C104 C103 -10.7(15) . . . . ?
C106 N102 C104 C105 -10.4(13) . . . . ?
Sm11 N102 C104 C105 168.3(7) . . . . ?
C102 C103 C104 N102 -15.1(17) . . . . ?
C102 C103 C104 C105 165.8(10) . . . . ?
C104 N102 C106 C111 84.1(12) . . . . ?
Sm11 N102 C106 C111 -94.9(9) . . . . ?
C104 N102 C106 C107 -101.5(10) . . . . ?
Sm11 N102 C106 C107 79.5(9) . . . . ?
C111 C106 C107 C108 -0.7(14) . . . . ?
N102 C106 C107 C108 -175.1(9) . . . . ?
C111 C106 C107 C115 -174.9(9) . . . . ?
N102 C106 C107 C115 10.7(13) . . . . ?
C106 C107 C108 C109 2.4(17) . . . . ?
C115 C107 C108 C109 176.2(11) . . . . ?
C107 C108 C109 C110 -1(2) . . . . ?
C108 C109 C110 C111 -2(2) . . . . ?
C109 C110 C111 C106 3.5(17) . . . . ?
C109 C110 C111 C112 -178.2(11) . . . . ?
C107 C106 C111 C110 -2.1(15) . . . . ?
N102 C106 C111 C110 172.1(9) . . . . ?
C107 C106 C111 C112 179.7(9) . . . . ?
N102 C106 C111 C112 -6.1(15) . . . . ?
C110 C111 C112 C113 -59.5(13) . . . . ?
C106 C111 C112 C113 118.7(11) . . . . ?
C110 C111 C112 C114 62.6(12) . . . . ?
C106 C111 C112 C114 -119.1(10) . . . . ?
C108 C107 C115 C116 -96.7(13) . . . . ?
C106 C107 C115 C116 76.9(12) . . . . ?
C108 C107 C115 C117 23.4(14) . . . . ?
C106 C107 C115 C117 -163.0(9) . . . . ?
C102 N101 C118 C119 -103.7(11) . . . . ?
Sm11 N101 C118 C119 80.3(9) . . . . ?
C102 N101 C118 C123 75.9(12) . . . . ?
Sm11 N101 C118 C123 -100.2(9) . . . . ?
C123 C118 C119 C120 -2.1(15) . . . . ?
N101 C118 C119 C120 177.5(9) . . . . ?
C123 C118 C119 C124 180.0(9) . . . . ?
N101 C118 C119 C124 -0.5(14) . . . . ?
C118 C119 C120 C121 1.2(16) . . . . ?
C124 C119 C120 C121 179.2(10) . . . . ?
C119 C120 C121 C122 0.5(18) . . . . ?
C120 C121 C122 C123 -1.4(18) . . . . ?
C121 C122 C123 C118 0.5(17) . . . . ?
C121 C122 C123 C127 -178.7(10) . . . . ?
C119 C118 C123 C122 1.2(15) . . . . ?
N101 C118 C123 C122 -178.3(9) . . . . ?
C119 C118 C123 C127 -179.5(9) . . . . ?
N101 C118 C123 C127 0.9(15) . . . . ?
C120 C119 C124 C126 -90.1(12) . . . . ?
C118 C119 C124 C126 87.9(12) . . . . ?
C120 C119 C124 C125 35.3(13) . . . . ?
C118 C119 C124 C125 -146.7(10) . . . . ?
C122 C123 C127 C129 -60.6(13) . . . . ?
C118 C123 C127 C129 120.2(11) . . . . ?
C122 C123 C127 C128 61.8(13) . . . . ?
C118 C123 C127 C128 -117.5(12) . . . . ?
C147 N103 C131 C132 171.0(10) . . . . ?
Sm12 N103 C131 C132 -20.1(13) . . . . ?
C147 N103 C131 C130 -9.7(14) . . . . ?
Sm12 N103 C131 C130 159.2(7) . . . . ?
N103 C131 C132 C133 -16.2(18) . . . . ?
C130 C131 C132 C133 164.5(11) . . . . ?
C135 N104 C133 C132 -165.8(9) . . . . ?
Sm12 N104 C133 C132 27.8(13) . . . . ?
C135 N104 C133 C134 13.8(14) . . . . ?
Sm12 N104 C133 C134 -152.7(8) . . . . ?
C131 C132 C133 N104 11.6(18) . . . . ?
C131 C132 C133 C134 -167.9(11) . . . . ?
C133 N104 C135 C136 -100.3(11) . . . . ?
Sm12 N104 C135 C136 66.8(11) . . . . ?
C133 N104 C135 C140 82.4(11) . . . . ?
Sm12 N104 C135 C140 -110.5(9) . . . . ?
C140 C135 C136 C137 -0.6(15) . . . . ?
N104 C135 C136 C137 -177.8(9) . . . . ?
C140 C135 C136 C141 -179.8(10) . . . . ?
N104 C135 C136 C141 3.0(16) . . . . ?
C135 C136 C137 C138 -1.3(16) . . . . ?
C141 C136 C137 C138 178.0(10) . . . . ?
C136 C137 C138 C139 3.1(15) . . . . ?
C137 C138 C139 C140 -3.3(15) . . . . ?
C136 C135 C140 C139 0.5(15) . . . . ?
N104 C135 C140 C139 177.8(8) . . . . ?
C136 C135 C140 C144 -179.6(10) . . . . ?
N104 C135 C140 C144 -2.3(14) . . . . ?
C138 C139 C140 C135 1.5(15) . . . . ?
C138 C139 C140 C144 -178.4(9) . . . . ?
C135 C136 C141 C142 -133.2(11) . . . . ?
C137 C136 C141 C142 47.7(15) . . . . ?
C135 C136 C141 C143 100.1(14) . . . . ?
C137 C136 C141 C143 -79.1(14) . . . . ?
C135 C140 C144 C145 -112.1(11) . . . . ?
C139 C140 C144 C145 67.8(13) . . . . ?
C135 C140 C144 C146 123.8(11) . . . . ?
C139 C140 C144 C146 -56.2(13) . . . . ?
C131 N103 C147 C152 -97.7(11) . . . . ?
Sm12 N103 C147 C152 92.8(9) . . . . ?
C131 N103 C147 C148 84.6(11) . . . . ?
Sm12 N103 C147 C148 -84.9(9) . . . . ?
C152 C147 C148 C149 -1.2(14) . . . . ?
N103 C147 C148 C149 176.4(8) . . . . ?
C152 C147 C148 C153 -176.2(9) . . . . ?
N103 C147 C148 C153 1.4(14) . . . . ?
C147 C148 C149 C150 1.9(15) . . . . ?
C153 C148 C149 C150 177.2(10) . . . . ?
C148 C149 C150 C151 -1.0(17) . . . . ?
C149 C150 C151 C152 -0.9(18) . . . . ?
C150 C151 C152 C147 1.6(16) . . . . ?
C150 C151 C152 C156 -176.6(10) . . . . ?
C148 C147 C152 C151 -0.5(15) . . . . ?
N103 C147 C152 C151 -178.2(9) . . . . ?
C148 C147 C152 C156 177.6(9) . . . . ?
N103 C147 C152 C156 0.0(14) . . . . ?
C149 C148 C153 C154 53.0(13) . . . . ?
C147 C148 C153 C154 -132.2(10) . . . . ?
C149 C148 C153 C155 -70.1(12) . . . . ?
C147 C148 C153 C155 104.7(11) . . . . ?
C151 C152 C156 C157 39.4(14) . . . . ?
C147 C152 C156 C157 -138.8(11) . . . . ?
C151 C152 C156 C158 -85.7(13) . . . . ?
C147 C152 C156 C158 96.1(12) . . . . ?
C162 O101 C159 C160 -4.9(15) . . . . ?
Sm11 O101 C159 C160 -178.2(10) . . . . ?
O101 C159 C160 C161 20.1(19) . . . . ?
C159 C160 C161 C162 -26.8(19) . . . . ?
C159 O101 C162 C161 -11.6(11) . . . . ?
Sm11 O101 C162 C161 161.9(7) . . . . ?
C160 C161 C162 O101 23.6(15) . . . . ?
C207 C201 C202 C203 178.2(14) . . . . ?
C206 C201 C202 C203 -1(2) . . . . ?
C201 C202 C203 C204 2(3) . . . . ?
C202 C203 C204 C205 -4(2) . . . . ?
C203 C204 C205 C206 6(2) . . . . ?
C204 C205 C206 C201 -5(3) . . . . ?
C207 C201 C206 C205 -176.7(16) . . . . ?
C202 C201 C206 C205 2(2) . . . . ?
C307 C301 C302 C303 172(3) . . . . ?
C306 C301 C302 C303 4(4) . . . . ?
C301 C302 C303 C304 -1(4) . . . . ?
C302 C303 C304 C305 0(4) . . . . ?
C303 C304 C305 C306 -3(3) . . . . ?
C304 C305 C306 C301 6(3) . . . . ?
C302 C301 C306 C305 -6(3) . . . . ?
C307 C301 C306 C305 -176(2) . . . . ?
C406 C401 C402 C403 2(3) . . . . ?
C407 C401 C402 C403 179.6(15) . . . . ?
C401 C402 C403 C404 -4(3) . . . . ?
C402 C403 C404 C405 1(3) . . . . ?
C403 C404 C405 C406 4(2) . . . . ?
C402 C401 C406 C405 3(2) . . . . ?
C407 C401 C406 C405 -174.4(14) . . . . ?
C404 C405 C406 C401 -6(2) . . . . ?
C506 C501 C502 C503 0.0 . . . . ?
C507 C501 C502 C503 163(2) . . . . ?
C501 C502 C503 C504 0.0 . . . . ?
C502 C503 C504 C505 0.0 . . . . ?
C502 C503 C504 C57A -175(2) . . . . ?
C503 C504 C505 C506 0.0 . . . . ?
C57A C504 C505 C506 176(2) . . . . ?
C504 C505 C506 C501 0.0 . . . . ?
C502 C501 C506 C505 0.0 . . . . ?
C507 C501 C506 C505 -163(2) . . . . ?
C606 C601 C602 C603 0.0 . . . . ?
C601 C601 C602 C603 149(4) 3_666 . . . ?
C606 C601 C602 C603 172.9(15) 3_666 . . . ?
C601 C602 C603 C604 0.0 . . . . ?
C602 C603 C604 C605 0.0 . . . . ?
C603 C604 C605 C606 0.0 . . . . ?
C604 C605 C606 C601 0.0 . . . . ?
C604 C605 C606 C601 -119(11) . . . 3_666 ?
C602 C601 C606 C605 0.0 . . . . ?
C601 C601 C606 C605 -173.4(11) 3_666 . . . ?
C606 C601 C606 C605 -173.4(16) 3_666 . . . ?
C602 C601 C606 C601 173.4(11) . . . 3_666 ?
C606 C601 C606 C601 0.0(5) 3_666 . . 3_666 ?
C705 C701 C702 C703 -46.4 . . . . ?
C704 C701 C702 C703 -14.7(13) 3_565 . . . ?
C705 C701 C702 C704 -31.7(13) . . . 3_565 ?
C701 C702 C703 C704 21.1 . . . . ?
C704 C702 C703 C704 4.8(15) 3_565 . . . ?
C701 C702 C703 C704 16.4(15) . . . 3_565 ?
C701 C702 C703 C705 21(11) . . . 3_565 ?
C704 C702 C703 C705 5(9) 3_565 . . 3_565 ?
C702 C703 C704 C704 -7(2) . . . 3_565 ?
C705 C703 C704 C704 173(4) 3_565 . . 3_565 ?
C704 C703 C704 C703 0.0(3) 3_565 . . 3_565 ?
C702 C703 C704 C703 -7(2) . . . 3_565 ?
C705 C703 C704 C703 173(4) 3_565 . . 3_565 ?
C704 C703 C704 C705 -173(4) 3_565 . . 3_565 ?
C702 C703 C704 C705 180(2) . . . 3_565 ?
C704 C703 C704 C701 174(4) 3_565 . . 3_565 ?
C702 C703 C704 C701 168(2) . . . 3_565 ?
C705 C703 C704 C701 -12.3(4) 3_565 . . 3_565 ?
C704 C703 C704 C702 -162(8) 3_565 . . 3_565 ?
C702 C703 C704 C702 -169(6) . . . 3_565 ?
C705 C703 C704 C702 11(4) 3_565 . . 3_565 ?
C702 C701 C705 C704 33.6(16) . . . 3_565 ?
C702 C701 C705 C703 45.6(17) . . . 3_565 ?
C704 C701 C705 C703 12.0(4) 3_565 . . 3_565 ?
