#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:47:56 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179864 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/60/7016042.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_7016042
loop_
_publ_author_name
'Du, Zhu'
'Zhang, Yong'
'Yao, Yingming'
'Shen, Qi'
_publ_section_title
;
 Synthesis and molecular structure of piperazidine-bridged
 bis(phenolate) samarium(ii) complex and its reactivity to
 carbodiimides.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7639
_journal_page_last               7644
_journal_paper_doi               10.1039/c1dt10081e
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C70 H108 N8 O4 Sm2, C4 H8 O'
_chemical_formula_sum            'C74 H116 N8 O5 Sm2'
_chemical_formula_weight         1498.45
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 102.694(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.0159(7)
_cell_length_b                   19.9480(10)
_cell_length_c                   28.2760(16)
_cell_measurement_reflns_used    34038
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     7712.4(7)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0546
_diffrn_reflns_av_sigmaI/netI    0.0689
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            39337
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    1.558
_exptl_absorpt_correction_T_max  0.851
_exptl_absorpt_correction_T_min  0.626
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3120
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.812
_refine_diff_density_min         -0.853
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     783
_refine_ls_number_reflns         14277
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.148
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_gt           0.0599
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0472P)²+7.4333P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1250
_refine_ls_wR_factor_ref         0.1332
_reflns_number_gt                11773
_reflns_number_total             14277
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10081e.txt
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7016042
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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 0.36113(2) 0.196864(15) 0.609899(10) 0.03423(10) Uani 1 1 d . . .
Sm2 Sm 0.69315(2) -0.047507(15) 0.705975(11) 0.03769(10) Uani 1 1 d . . .
O1 O 0.2119(3) 0.1557(2) 0.59623(13) 0.0407(10) Uani 1 1 d . . .
O2 O 0.3781(3) 0.2681(2) 0.66953(14) 0.0451(10) Uani 1 1 d . . .
O3 O 0.6674(3) -0.0471(2) 0.77932(16) 0.0538(12) Uani 1 1 d . . .
O4 O 0.6450(3) -0.1450(2) 0.67099(15) 0.0449(10) Uani 1 1 d . . .
O5 O 0.028(2) 0.6387(18) 0.5246(10) 0.245(6) Uiso 0.50 1 d PD A 1
O5' O 0.122(3) 0.7424(13) 0.5322(11) 0.245(6) Uiso 0.50 1 d PD B 2
N1 N 0.2850(3) 0.2160(2) 0.52252(16) 0.0370(11) Uani 1 1 d . . .
N2 N 0.3580(3) 0.3145(2) 0.57033(16) 0.0382(11) Uani 1 1 d . . .
N3 N 0.8586(4) -0.0361(2) 0.76439(19) 0.0466(13) Uani 1 1 d . . .
N4 N 0.8447(3) -0.1020(2) 0.68901(17) 0.0405(12) Uani 1 1 d . . .
N5 N 0.4397(3) 0.0918(2) 0.62963(18) 0.0393(12) Uani 1 1 d . . .
N6 N 0.5351(3) 0.1683(2) 0.60433(17) 0.0370(11) Uani 1 1 d . . .
N7 N 0.6602(4) 0.0732(2) 0.69583(17) 0.0391(11) Uani 1 1 d . . .
N8 N 0.6429(3) 0.0127(2) 0.62711(16) 0.0393(11) Uani 1 1 d . . .
C1 C 0.1378(4) 0.1338(3) 0.5608(2) 0.0391(14) Uani 1 1 d . . .
C2 C 0.0439(4) 0.1194(3) 0.5690(2) 0.0431(15) Uani 1 1 d . . .
C3 C -0.0270(5) 0.0963(3) 0.5299(2) 0.0513(17) Uani 1 1 d . . .
H3 H -0.0888 0.0851 0.5353 0.062 Uiso 1 1 calc R . .
C4 C -0.0116(5) 0.0890(4) 0.4835(3) 0.0565(18) Uani 1 1 d . . .
C5 C 0.0789(5) 0.1066(3) 0.4758(2) 0.0526(17) Uani 1 1 d . . .
H5 H 0.0907 0.1034 0.4444 0.063 Uiso 1 1 calc R . .
C6 C 0.1529(4) 0.1289(3) 0.5135(2) 0.0420(14) Uani 1 1 d . . .
C7 C 0.3554(4) 0.3312(3) 0.6795(2) 0.0407(14) Uani 1 1 d . . .
C8 C 0.3250(4) 0.3458(3) 0.7233(2) 0.0469(16) Uani 1 1 d . . .
C9 C 0.3048(5) 0.4129(4) 0.7309(2) 0.0534(18) Uani 1 1 d . . .
H9 H 0.2849 0.4239 0.7596 0.064 Uiso 1 1 calc R . .
C10 C 0.3120(5) 0.4642(4) 0.6990(3) 0.0554(18) Uani 1 1 d . . .
C11 C 0.3400(5) 0.4475(3) 0.6569(3) 0.0496(16) Uani 1 1 d . . .
H11 H 0.3438 0.4815 0.6343 0.059 Uiso 1 1 calc R . .
C12 C 0.3627(4) 0.3822(3) 0.6465(2) 0.0424(14) Uani 1 1 d . . .
C13 C 0.2480(5) 0.1497(3) 0.5021(2) 0.0462(15) Uani 1 1 d . . .
H13A H 0.2973 0.1155 0.5146 0.055 Uiso 1 1 calc R . .
H13B H 0.2400 0.1511 0.4668 0.055 Uiso 1 1 calc R . .
C14 C 0.2118(4) 0.2693(3) 0.5165(2) 0.0419(14) Uani 1 1 d . . .
H14A H 0.1500 0.2519 0.5222 0.050 Uiso 1 1 calc R . .
H14B H 0.2000 0.2872 0.4834 0.050 Uiso 1 1 calc R . .
C15 C 0.2519(4) 0.3252(3) 0.5537(2) 0.0457(15) Uani 1 1 d . . .
H15A H 0.2391 0.3694 0.5385 0.055 Uiso 1 1 calc R . .
H15B H 0.2199 0.3230 0.5812 0.055 Uiso 1 1 calc R . .
C16 C 0.3690(4) 0.2394(3) 0.5030(2) 0.0419(14) Uani 1 1 d . . .
H16A H 0.3497 0.2446 0.4678 0.050 Uiso 1 1 calc R . .
H16B H 0.4228 0.2071 0.5106 0.050 Uiso 1 1 calc R . .
C17 C 0.4010(5) 0.3076(3) 0.5274(2) 0.0447(15) Uani 1 1 d . . .
H17A H 0.4725 0.3097 0.5372 0.054 Uiso 1 1 calc R . .
H17B H 0.3785 0.3442 0.5046 0.054 Uiso 1 1 calc R . .
C18 C 0.4050(5) 0.3697(3) 0.6024(2) 0.0427(14) Uani 1 1 d . . .
H18A H 0.3994 0.4111 0.5833 0.051 Uiso 1 1 calc R . .
H18B H 0.4748 0.3595 0.6133 0.051 Uiso 1 1 calc R . .
C19 C 0.0202(5) 0.1317(3) 0.6183(3) 0.0517(17) Uani 1 1 d . . .
C20 C -0.0870(5) 0.1142(4) 0.6189(3) 0.071(2) Uani 1 1 d . . .
H20A H -0.1306 0.1413 0.5949 0.107 Uiso 1 1 calc R . .
H20B H -0.0989 0.1233 0.6508 0.107 Uiso 1 1 calc R . .
H20C H -0.0987 0.0671 0.6112 0.107 Uiso 1 1 calc R . .
C21 C 0.0333(6) 0.2064(4) 0.6308(3) 0.067(2) Uani 1 1 d . . .
H21A H 0.1001 0.2196 0.6313 0.101 Uiso 1 1 calc R . .
H21B H 0.0192 0.2143 0.6624 0.101 Uiso 1 1 calc R . .
H21C H -0.0112 0.2325 0.6066 0.101 Uiso 1 1 calc R . .
C22 C 0.0860(5) 0.0895(4) 0.6580(3) 0.066(2) Uani 1 1 d . . .
H22A H 0.0722 0.0423 0.6517 0.100 Uiso 1 1 calc R . .
H22B H 0.0733 0.1013 0.6894 0.100 Uiso 1 1 calc R . .
H22C H 0.1541 0.0984 0.6581 0.100 Uiso 1 1 calc R . .
C23 C -0.0933(6) 0.0638(4) 0.4434(3) 0.076(2) Uani 1 1 d . . .
H23A H -0.1180 0.0218 0.4531 0.115 Uiso 1 1 calc R . .
H23B H -0.0688 0.0570 0.4142 0.115 Uiso 1 1 calc R . .
H23C H -0.1457 0.0966 0.4370 0.115 Uiso 1 1 calc R . .
C24 C 0.3106(5) 0.2911(4) 0.7594(2) 0.0552(18) Uani 1 1 d . . .
C25 C 0.2758(7) 0.3198(5) 0.8026(3) 0.081(3) Uani 1 1 d . . .
H25A H 0.3226 0.3527 0.8189 0.122 Uiso 1 1 calc R . .
H25B H 0.2701 0.2839 0.8250 0.122 Uiso 1 1 calc R . .
H25C H 0.2126 0.3410 0.7915 0.122 Uiso 1 1 calc R . .
C26 C 0.4050(5) 0.2509(4) 0.7781(3) 0.070(2) Uani 1 1 d . . .
H26A H 0.4321 0.2368 0.7510 0.104 Uiso 1 1 calc R . .
H26B H 0.3904 0.2117 0.7956 0.104 Uiso 1 1 calc R . .
H26C H 0.4522 0.2788 0.7997 0.104 Uiso 1 1 calc R . .
C27 C 0.2314(5) 0.2419(4) 0.7341(3) 0.066(2) Uani 1 1 d . . .
H27A H 0.1716 0.2663 0.7209 0.098 Uiso 1 1 calc R . .
H27B H 0.2193 0.2090 0.7573 0.098 Uiso 1 1 calc R . .
H27C H 0.2534 0.2193 0.7080 0.098 Uiso 1 1 calc R . .
C28 C 0.2882(6) 0.5367(4) 0.7096(3) 0.077(2) Uani 1 1 d . . .
H28A H 0.3379 0.5662 0.7020 0.116 Uiso 1 1 calc R . .
H28B H 0.2868 0.5412 0.7436 0.116 Uiso 1 1 calc R . .
H28C H 0.2249 0.5488 0.6898 0.116 Uiso 1 1 calc R . .
C29 C 0.7074(8) -0.0486(4) 0.8267(3) 0.0816(12) Uani 1 1 d . . .
C30 C 0.6558(8) -0.0703(4) 0.8614(3) 0.0816(12) Uani 1 1 d . . .
C31 C 0.7077(8) -0.0739(4) 0.9104(3) 0.0816(12) Uani 1 1 d . . .
H31 H 0.6750 -0.0896 0.9339 0.098 Uiso 1 1 calc R . .
C32 C 0.8041(8) -0.0553(4) 0.9248(3) 0.0816(12) Uani 1 1 d . . .
C33 C 0.8520(8) -0.0313(4) 0.8918(3) 0.0816(12) Uani 1 1 d . . .
H33 H 0.9173 -0.0172 0.9019 0.098 Uiso 1 1 calc R . .
C34 C 0.8052(8) -0.0273(4) 0.8426(3) 0.0816(12) Uani 1 1 d . . .
C35 C 0.6746(4) -0.2003(3) 0.6516(2) 0.0415(14) Uani 1 1 d . . .
C36 C 0.6164(5) -0.2594(3) 0.6429(2) 0.0449(15) Uani 1 1 d . . .
C37 C 0.6562(5) -0.3158(3) 0.6251(2) 0.0483(16) Uani 1 1 d . . .
H37 H 0.6179 -0.3549 0.6196 0.058 Uiso 1 1 calc R . .
C38 C 0.7485(5) -0.3177(3) 0.6150(2) 0.0507(17) Uani 1 1 d . . .
C39 C 0.8026(5) -0.2587(3) 0.6224(2) 0.0458(15) Uani 1 1 d . . .
H39 H 0.8654 -0.2579 0.6157 0.055 Uiso 1 1 calc R . .
C40 C 0.7667(4) -0.2014(3) 0.6394(2) 0.0398(14) Uani 1 1 d . . .
C41 C 0.8600(5) 0.0038(4) 0.8084(3) 0.068(2) Uani 1 1 d . . .
H41A H 0.8319 0.0480 0.7988 0.082 Uiso 1 1 calc R . .
H41B H 0.9281 0.0104 0.8255 0.082 Uiso 1 1 calc R . .
C42 C 0.8948(6) -0.1045(3) 0.7766(2) 0.060(2) Uani 1 1 d . . .
H42A H 0.8584 -0.1253 0.7986 0.071 Uiso 1 1 calc R . .
H42B H 0.9642 -0.1031 0.7928 0.071 Uiso 1 1 calc R . .
C43 C 0.8815(5) -0.1448(3) 0.7304(2) 0.0558(18) Uani 1 1 d . . .
H43A H 0.9442 -0.1644 0.7277 0.067 Uiso 1 1 calc R . .
H43B H 0.8353 -0.1814 0.7312 0.067 Uiso 1 1 calc R . .
C44 C 0.9201(5) -0.0047(4) 0.7344(3) 0.064(2) Uani 1 1 d . . .
H44A H 0.9882 -0.0027 0.7526 0.077 Uiso 1 1 calc R . .
H44B H 0.8977 0.0411 0.7259 0.077 Uiso 1 1 calc R . .
C45 C 0.9132(6) -0.0464(4) 0.6886(3) 0.068(2) Uani 1 1 d . . .
H45A H 0.8901 -0.0183 0.6599 0.082 Uiso 1 1 calc R . .
H45B H 0.9778 -0.0640 0.6873 0.082 Uiso 1 1 calc R . .
C46 C 0.8284(4) -0.1380(3) 0.6423(2) 0.0434(15) Uani 1 1 d . . .
H46A H 0.8922 -0.1501 0.6359 0.052 Uiso 1 1 calc R . .
H46B H 0.7966 -0.1074 0.6165 0.052 Uiso 1 1 calc R . .
C47 C 0.5502(10) -0.0899(6) 0.8463(4) 0.106(4) Uani 1 1 d . . .
C48 C 0.5042(11) -0.1107(5) 0.8898(4) 0.150(6) Uani 1 1 d . . .
H48A H 0.5395 -0.1488 0.9064 0.225 Uiso 1 1 calc R . .
H48B H 0.4362 -0.1227 0.8777 0.225 Uiso 1 1 calc R . .
H48C H 0.5085 -0.0734 0.9122 0.225 Uiso 1 1 calc R . .
C49 C 0.4906(8) -0.0296(7) 0.8238(4) 0.126(4) Uani 1 1 d . . .
H49A H 0.4942 0.0053 0.8480 0.189 Uiso 1 1 calc R . .
H49B H 0.4229 -0.0429 0.8120 0.189 Uiso 1 1 calc R . .
H49C H 0.5166 -0.0128 0.7970 0.189 Uiso 1 1 calc R . .
C50 C 0.5364(11) -0.1492(6) 0.8106(4) 0.156(6) Uani 1 1 d . . .
H50A H 0.5597 -0.1367 0.7819 0.234 Uiso 1 1 calc R . .
H50B H 0.4676 -0.1608 0.8014 0.234 Uiso 1 1 calc R . .
H50C H 0.5733 -0.1875 0.8260 0.234 Uiso 1 1 calc R . .
C51 C 0.8572(12) -0.0598(8) 0.9791(3) 0.193(8) Uani 1 1 d . . .
H51A H 0.9269 -0.0649 0.9816 0.290 Uiso 1 1 calc R . .
H51B H 0.8326 -0.0981 0.9939 0.290 Uiso 1 1 calc R . .
H51C H 0.8451 -0.0191 0.9957 0.290 Uiso 1 1 calc R . .
C52 C 0.5121(5) -0.2616(4) 0.6528(3) 0.0598(19) Uani 1 1 d . . .
C53 C 0.4607(6) -0.3281(4) 0.6382(4) 0.093(3) Uani 1 1 d . . .
H53A H 0.4948 -0.3636 0.6586 0.140 Uiso 1 1 calc R . .
H53B H 0.4609 -0.3375 0.6046 0.140 Uiso 1 1 calc R . .
H53C H 0.3938 -0.3254 0.6421 0.140 Uiso 1 1 calc R . .
C54 C 0.5158(6) -0.2520(4) 0.7060(3) 0.074(2) Uani 1 1 d . . .
H54A H 0.4498 -0.2510 0.7114 0.110 Uiso 1 1 calc R . .
H54B H 0.5485 -0.2101 0.7168 0.110 Uiso 1 1 calc R . .
H54C H 0.5515 -0.2889 0.7242 0.110 Uiso 1 1 calc R . .
C55 C 0.4499(5) -0.2058(4) 0.6227(3) 0.078(3) Uani 1 1 d . . .
H55A H 0.3830 -0.2088 0.6266 0.117 Uiso 1 1 calc R . .
H55B H 0.4511 -0.2113 0.5887 0.117 Uiso 1 1 calc R . .
H55C H 0.4767 -0.1623 0.6338 0.117 Uiso 1 1 calc R . .
C56 C 0.7894(6) -0.3810(3) 0.5972(3) 0.063(2) Uani 1 1 d . . .
H56A H 0.7910 -0.4166 0.6208 0.095 Uiso 1 1 calc R . .
H56B H 0.8551 -0.3725 0.5929 0.095 Uiso 1 1 calc R . .
H56C H 0.7480 -0.3945 0.5665 0.095 Uiso 1 1 calc R . .
C57 C 0.5294(4) 0.1103(3) 0.62604(19) 0.0331(12) Uani 1 1 d . . .
C58 C 0.4161(5) 0.0278(3) 0.6492(3) 0.0532(18) Uani 1 1 d . . .
H58 H 0.4766 0.0008 0.6588 0.064 Uiso 1 1 calc R . .
C59 C 0.3421(6) -0.0107(4) 0.6116(3) 0.078(3) Uani 1 1 d . . .
H59A H 0.2814 0.0144 0.6035 0.118 Uiso 1 1 calc R . .
H59B H 0.3301 -0.0541 0.6246 0.118 Uiso 1 1 calc R . .
H59C H 0.3676 -0.0168 0.5826 0.118 Uiso 1 1 calc R . .
C60 C 0.3717(7) 0.0383(5) 0.6932(3) 0.093(3) Uani 1 1 d . . .
H60A H 0.4186 0.0610 0.7185 0.140 Uiso 1 1 calc R . .
H60B H 0.3551 -0.0048 0.7051 0.140 Uiso 1 1 calc R . .
H60C H 0.3131 0.0654 0.6841 0.140 Uiso 1 1 calc R . .
C61 C 0.6320(4) 0.1932(3) 0.6004(2) 0.0476(16) Uani 1 1 d . . .
H61 H 0.6821 0.1610 0.6170 0.057 Uiso 1 1 calc R . .
C62 C 0.6388(5) 0.1979(4) 0.5471(3) 0.064(2) Uani 1 1 d . . .
H62A H 0.6203 0.1552 0.5312 0.096 Uiso 1 1 calc R . .
H62B H 0.7054 0.2087 0.5453 0.096 Uiso 1 1 calc R . .
H62C H 0.5950 0.2327 0.5311 0.096 Uiso 1 1 calc R . .
C63 C 0.6527(5) 0.2612(3) 0.6252(3) 0.0606(19) Uani 1 1 d . . .
H63A H 0.6116 0.2950 0.6061 0.091 Uiso 1 1 calc R . .
H63B H 0.7209 0.2728 0.6279 0.091 Uiso 1 1 calc R . .
H63C H 0.6388 0.2590 0.6573 0.091 Uiso 1 1 calc R . .
C64 C 0.6160(4) 0.0659(3) 0.6494(2) 0.0344(13) Uani 1 1 d . . .
C65 C 0.6451(5) 0.1343(3) 0.7227(2) 0.0472(16) Uani 1 1 d . . .
H65 H 0.5942 0.1623 0.7020 0.057 Uiso 1 1 calc R . .
C66 C 0.6134(6) 0.1173(4) 0.7695(2) 0.066(2) Uani 1 1 d . . .
H66A H 0.5468 0.1006 0.7618 0.098 Uiso 1 1 calc R . .
H66B H 0.6168 0.1573 0.7893 0.098 Uiso 1 1 calc R . .
H66C H 0.6565 0.0832 0.7870 0.098 Uiso 1 1 calc R . .
C67 C 0.7416(5) 0.1730(3) 0.7342(3) 0.065(2) Uani 1 1 d . . .
H67A H 0.7864 0.1515 0.7609 0.098 Uiso 1 1 calc R . .
H67B H 0.7295 0.2187 0.7431 0.098 Uiso 1 1 calc R . .
H67C H 0.7701 0.1734 0.7059 0.098 Uiso 1 1 calc R . .
C68 C 0.6045(5) 0.0032(3) 0.5746(2) 0.0430(15) Uani 1 1 d . . .
H68 H 0.5515 0.0361 0.5633 0.052 Uiso 1 1 calc R . .
C69 C 0.5641(5) -0.0665(3) 0.5634(2) 0.0482(16) Uani 1 1 d . . .
H69A H 0.6145 -0.0992 0.5760 0.072 Uiso 1 1 calc R . .
H69B H 0.5429 -0.0720 0.5286 0.072 Uiso 1 1 calc R . .
H69C H 0.5089 -0.0732 0.5784 0.072 Uiso 1 1 calc R . .
C70 C 0.6866(5) 0.0161(4) 0.5478(2) 0.0539(17) Uani 1 1 d . . .
H70A H 0.7142 0.0602 0.5563 0.081 Uiso 1 1 calc R . .
H70B H 0.6604 0.0138 0.5132 0.081 Uiso 1 1 calc R . .
H70C H 0.7372 -0.0176 0.5572 0.081 Uiso 1 1 calc R . .
C71 C 0.085(3) 0.6827(15) 0.5637(15) 0.245(6) Uiso 0.50 1 d PD A 1
C71' C 0.214(2) 0.716(2) 0.5471(17) 0.245(6) Uiso 0.50 1 d PD B 2
C72 C 0.173(3) 0.638(2) 0.5828(15) 0.245(6) Uiso 0.50 1 d PD A 1
C72' C 0.209(3) 0.640(2) 0.5517(17) 0.245(6) Uiso 0.50 1 d PD B 2
C73 C 0.136(3) 0.5654(18) 0.5774(16) 0.245(6) Uiso 0.50 1 d PD A 1
C73' C 0.104(3) 0.6233(18) 0.5526(17) 0.245(6) Uiso 0.50 1 d PD B 2
C74 C 0.033(3) 0.5697(17) 0.5417(15) 0.245(6) Uiso 0.50 1 d PD A 1
C74' C 0.059(2) 0.686(2) 0.5226(17) 0.245(6) Uiso 0.50 1 d PD B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Sm1 O1 108.49(15) . . ?
O2 Sm1 N5 115.32(16) . . ?
O1 Sm1 N5 94.92(16) . . ?
O2 Sm1 N1 128.09(15) . . ?
O1 Sm1 N1 72.54(15) . . ?
N5 Sm1 N1 116.26(16) . . ?
O2 Sm1 N6 104.57(15) . . ?
O1 Sm1 N6 142.45(15) . . ?
N5 Sm1 N6 54.23(15) . . ?
N1 Sm1 N6 100.39(15) . . ?
O2 Sm1 N2 74.49(15) . . ?
O1 Sm1 N2 109.65(15) . . ?
N5 Sm1 N2 149.49(16) . . ?
N1 Sm1 N2 58.14(15) . . ?
N6 Sm1 N2 95.83(15) . . ?
O2 Sm1 C57 108.83(15) . . ?
O1 Sm1 C57 121.21(15) . . ?
N5 Sm1 C57 27.37(15) . . ?
N1 Sm1 C57 113.96(15) . . ?
N6 Sm1 C57 27.31(15) . . ?
N2 Sm1 C57 123.13(15) . . ?
O3 Sm2 O4 109.22(16) . . ?
O3 Sm2 N7 92.38(16) . . ?
O4 Sm2 N7 140.90(15) . . ?
O3 Sm2 N8 140.79(17) . . ?
O4 Sm2 N8 91.43(15) . . ?
N7 Sm2 N8 54.17(15) . . ?
O3 Sm2 N4 120.27(16) . . ?
O4 Sm2 N4 73.98(15) . . ?
N7 Sm2 N4 122.98(16) . . ?
N8 Sm2 N4 97.00(15) . . ?
O3 Sm2 N3 72.56(18) . . ?
O4 Sm2 N3 120.84(15) . . ?
N7 Sm2 N3 96.25(16) . . ?
N8 Sm2 N3 125.12(17) . . ?
N4 Sm2 N3 58.47(16) . . ?
O3 Sm2 C64 114.23(17) . . ?
O4 Sm2 C64 113.93(15) . . ?
N7 Sm2 C64 27.88(15) . . ?
N8 Sm2 C64 27.87(15) . . ?
N4 Sm2 C64 117.86(16) . . ?
N3 Sm2 C64 118.25(16) . . ?
C1 O1 Sm1 143.0(4) . . ?
C7 O2 Sm1 141.6(4) . . ?
C29 O3 Sm2 146.4(6) . . ?
C35 O4 Sm2 144.5(4) . . ?
C74 O5 C71 109(2) . . ?
C71' O5' C74' 104.9(19) . . ?
C14 N1 C16 108.7(5) . . ?
C14 N1 C13 115.2(5) . . ?
C16 N1 C13 111.9(4) . . ?
C14 N1 Sm1 111.3(3) . . ?
C16 N1 Sm1 102.4(3) . . ?
C13 N1 Sm1 106.5(3) . . ?
C15 N2 C17 108.5(5) . . ?
C15 N2 C18 111.7(5) . . ?
C17 N2 C18 111.3(5) . . ?
C15 N2 Sm1 100.9(4) . . ?
C17 N2 Sm1 107.4(3) . . ?
C18 N2 Sm1 116.4(3) . . ?
C42 N3 C41 111.2(5) . . ?
C42 N3 C44 108.2(6) . . ?
C41 N3 C44 110.9(6) . . ?
C42 N3 Sm2 106.7(4) . . ?
C41 N3 Sm2 116.0(4) . . ?
C44 N3 Sm2 103.3(4) . . ?
C43 N4 C45 109.6(5) . . ?
C43 N4 C46 113.2(5) . . ?
C45 N4 C46 109.4(5) . . ?
C43 N4 Sm2 105.3(4) . . ?
C45 N4 Sm2 104.8(4) . . ?
C46 N4 Sm2 114.1(3) . . ?
C57 N5 C58 124.5(5) . . ?
C57 N5 Sm1 97.7(3) . . ?
C58 N5 Sm1 136.8(4) . . ?
C57 N6 C61 118.7(5) . . ?
C57 N6 Sm1 90.7(3) . . ?
C61 N6 Sm1 147.3(4) . . ?
C64 N7 C65 120.7(5) . . ?
C64 N7 Sm2 92.4(3) . . ?
C65 N7 Sm2 142.5(4) . . ?
C64 N8 C68 120.0(5) . . ?
C64 N8 Sm2 90.9(3) . . ?
C68 N8 Sm2 143.8(4) . . ?
O1 C1 C6 118.6(5) . . ?
O1 C1 C2 122.4(5) . . ?
C6 C1 C2 118.9(5) . . ?
C3 C2 C1 117.6(6) . . ?
C3 C2 C19 121.3(6) . . ?
C1 C2 C19 121.0(5) . . ?
C4 C3 C2 123.8(6) . . ?
C4 C3 H3 118.1 . . ?
C2 C3 H3 118.1 . . ?
C5 C4 C3 117.6(6) . . ?
C5 C4 C23 122.5(7) . . ?
C3 C4 C23 119.9(7) . . ?
C4 C5 C6 121.3(6) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C5 C6 C1 120.7(6) . . ?
C5 C6 C13 118.3(6) . . ?
C1 C6 C13 120.9(5) . . ?
O2 C7 C12 119.0(5) . . ?
O2 C7 C8 120.2(6) . . ?
C12 C7 C8 120.8(6) . . ?
C9 C8 C7 116.1(6) . . ?
C9 C8 C24 121.2(6) . . ?
C7 C8 C24 122.7(6) . . ?
C10 C9 C8 124.3(6) . . ?
C10 C9 H9 117.8 . . ?
C8 C9 H9 117.8 . . ?
C11 C10 C9 117.5(6) . . ?
C11 C10 C28 120.9(7) . . ?
C9 C10 C28 121.6(7) . . ?
C10 C11 C12 122.3(7) . . ?
C10 C11 H11 118.9 . . ?
C12 C11 H11 118.9 . . ?
C11 C12 C7 119.1(6) . . ?
C11 C12 C18 118.6(6) . . ?
C7 C12 C18 122.0(6) . . ?
N1 C13 C6 114.4(5) . . ?
N1 C13 H13A 108.7 . . ?
C6 C13 H13A 108.7 . . ?
N1 C13 H13B 108.7 . . ?
C6 C13 H13B 108.7 . . ?
H13A C13 H13B 107.6 . . ?
N1 C14 C15 107.7(5) . . ?
N1 C14 H14A 110.2 . . ?
C15 C14 H14A 110.2 . . ?
N1 C14 H14B 110.2 . . ?
C15 C14 H14B 110.2 . . ?
H14A C14 H14B 108.5 . . ?
N2 C15 C14 107.6(5) . . ?
N2 C15 H15A 110.2 . . ?
C14 C15 H15A 110.2 . . ?
N2 C15 H15B 110.2 . . ?
C14 C15 H15B 110.2 . . ?
H15A C15 H15B 108.5 . . ?
N1 C16 C17 106.8(5) . . ?
N1 C16 H16A 110.4 . . ?
C17 C16 H16A 110.4 . . ?
N1 C16 H16B 110.4 . . ?
C17 C16 H16B 110.4 . . ?
H16A C16 H16B 108.6 . . ?
N2 C17 C16 108.5(5) . . ?
N2 C17 H17A 110.0 . . ?
C16 C17 H17A 110.0 . . ?
N2 C17 H17B 110.0 . . ?
C16 C17 H17B 110.0 . . ?
H17A C17 H17B 108.4 . . ?
N2 C18 C12 115.0(5) . . ?
N2 C18 H18A 108.5 . . ?
C12 C18 H18A 108.5 . . ?
N2 C18 H18B 108.5 . . ?
C12 C18 H18B 108.5 . . ?
H18A C18 H18B 107.5 . . ?
C2 C19 C21 109.2(6) . . ?
C2 C19 C22 111.4(6) . . ?
C21 C19 C22 110.0(6) . . ?
C2 C19 C20 112.3(6) . . ?
C21 C19 C20 106.5(6) . . ?
C22 C19 C20 107.3(6) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C4 C23 H23A 109.5 . . ?
C4 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C4 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C27 106.7(6) . . ?
C25 C24 C8 112.2(6) . . ?
C27 C24 C8 109.4(6) . . ?
C25 C24 C26 108.7(6) . . ?
C27 C24 C26 107.8(6) . . ?
C8 C24 C26 111.8(6) . . ?
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 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C10 C28 H28A 109.5 . . ?
C10 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C10 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O3 C29 C30 122.6(10) . . ?
O3 C29 C34 118.6(8) . . ?
C30 C29 C34 118.8(8) . . ?
C29 C30 C31 117.7(10) . . ?
C29 C30 C47 120.4(8) . . ?
C31 C30 C47 121.8(9) . . ?
C32 C31 C30 122.3(9) . . ?
C32 C31 H31 118.8 . . ?
C30 C31 H31 118.8 . . ?
C33 C32 C31 119.9(9) . . ?
C33 C32 C51 120.0(11) . . ?
C31 C32 C51 120.1(10) . . ?
C32 C33 C34 120.6(10) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 H33 119.7 . . ?
C33 C34 C29 120.6(9) . . ?
C33 C34 C41 118.0(9) . . ?
C29 C34 C41 121.3(7) . . ?
O4 C35 C40 119.8(5) . . ?
O4 C35 C36 122.4(6) . . ?
C40 C35 C36 117.8(6) . . ?
C37 C36 C35 118.0(6) . . ?
C37 C36 C52 120.6(6) . . ?
C35 C36 C52 121.3(6) . . ?
C38 C37 C36 124.1(6) . . ?
C38 C37 H37 118.0 . . ?
C36 C37 H37 118.0 . . ?
C37 C38 C39 116.6(6) . . ?
C37 C38 C56 121.9(6) . . ?
C39 C38 C56 121.5(7) . . ?
C40 C39 C38 121.8(6) . . ?
C40 C39 H39 119.1 . . ?
C38 C39 H39 119.1 . . ?
C39 C40 C35 121.6(6) . . ?
C39 C40 C46 117.4(6) . . ?
C35 C40 C46 121.0(5) . . ?
N3 C41 C34 114.2(7) . . ?
N3 C41 H41A 108.7 . . ?
C34 C41 H41A 108.7 . . ?
N3 C41 H41B 108.7 . . ?
C34 C41 H41B 108.7 . . ?
H41A C41 H41B 107.6 . . ?
N3 C42 C43 108.7(5) . . ?
N3 C42 H42A 109.9 . . ?
C43 C42 H42A 109.9 . . ?
N3 C42 H42B 109.9 . . ?
C43 C42 H42B 109.9 . . ?
H42A C42 H42B 108.3 . . ?
N4 C43 C42 109.9(5) . . ?
N4 C43 H43A 109.7 . . ?
C42 C43 H43A 109.7 . . ?
N4 C43 H43B 109.7 . . ?
C42 C43 H43B 109.7 . . ?
H43A C43 H43B 108.2 . . ?
N3 C44 C45 108.7(6) . . ?
N3 C44 H44A 109.9 . . ?
C45 C44 H44A 109.9 . . ?
N3 C44 H44B 109.9 . . ?
C45 C44 H44B 109.9 . . ?
H44A C44 H44B 108.3 . . ?
N4 C45 C44 108.9(6) . . ?
N4 C45 H45A 109.9 . . ?
C44 C45 H45A 109.9 . . ?
N4 C45 H45B 109.9 . . ?
C44 C45 H45B 109.9 . . ?
H45A C45 H45B 108.3 . . ?
N4 C46 C40 115.2(5) . . ?
N4 C46 H46A 108.5 . . ?
C40 C46 H46A 108.5 . . ?
N4 C46 H46B 108.5 . . ?
C40 C46 H46B 108.5 . . ?
H46A C46 H46B 107.5 . . ?
C30 C47 C49 109.3(8) . . ?
C30 C47 C50 111.2(10) . . ?
C49 C47 C50 110.8(11) . . ?
C30 C47 C48 113.3(10) . . ?
C49 C47 C48 104.8(10) . . ?
C50 C47 C48 107.3(8) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C32 C51 H51A 109.5 . . ?
C32 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C32 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C54 C52 C53 107.0(7) . . ?
C54 C52 C55 110.6(7) . . ?
C53 C52 C55 107.5(6) . . ?
C54 C52 C36 110.5(6) . . ?
C53 C52 C36 112.6(6) . . ?
C55 C52 C36 108.6(6) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C38 C56 H56A 109.5 . . ?
C38 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C38 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N6 C57 N5 115.5(5) . . ?
N6 C57 C64 125.8(5) . . ?
N5 C57 C64 118.6(5) . . ?
N6 C57 Sm1 62.0(3) . . ?
N5 C57 Sm1 54.9(3) . . ?
C64 C57 Sm1 163.9(4) . . ?
N5 C58 C59 110.7(6) . . ?
N5 C58 C60 110.9(6) . . ?
C59 C58 C60 107.6(6) . . ?
N5 C58 H58 109.2 . . ?
C59 C58 H58 109.2 . . ?
C60 C58 H58 109.2 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
N6 C61 C63 110.5(5) . . ?
N6 C61 C62 110.6(5) . . ?
C63 C61 C62 110.6(6) . . ?
N6 C61 H61 108.3 . . ?
C63 C61 H61 108.3 . . ?
C62 C61 H61 108.3 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
N8 C64 N7 115.8(5) . . ?
N8 C64 C57 122.6(5) . . ?
N7 C64 C57 121.0(5) . . ?
N8 C64 Sm2 61.2(3) . . ?
N7 C64 Sm2 59.7(3) . . ?
C57 C64 Sm2 150.5(4) . . ?
N7 C65 C66 111.5(5) . . ?
N7 C65 C67 107.9(5) . . ?
C66 C65 C67 109.9(6) . . ?
N7 C65 H65 109.2 . . ?
C66 C65 H65 109.2 . . ?
C67 C65 H65 109.2 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
N8 C68 C69 111.5(5) . . ?
N8 C68 C70 109.2(5) . . ?
C69 C68 C70 109.8(5) . . ?
N8 C68 H68 108.8 . . ?
C69 C68 H68 108.8 . . ?
C70 C68 H68 108.8 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
O5 C71 C72 100.3(18) . . ?
O5' C71' C72' 111(2) . . ?
C71 C72 C73 106.6(19) . . ?
C73' C72' C71' 106(2) . . ?
C72 C73 C74 104.7(18) . . ?
C72' C73' C74' 95.2(19) . . ?
O5 C74 C73 103.6(19) . . ?
O5' C74' C73' 112(2) . . ?
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 O2 2.178(4) . ?
Sm1 O1 2.201(4) . ?
Sm1 N5 2.376(4) . ?
Sm1 N1 2.496(4) . ?
Sm1 N6 2.542(5) . ?
Sm1 N2 2.596(5) . ?
Sm1 C57 2.878(5) . ?
Sm2 O3 2.182(4) . ?
Sm2 O4 2.218(4) . ?
Sm2 N7 2.458(5) . ?
Sm2 N8 2.494(5) . ?
Sm2 N4 2.524(5) . ?
Sm2 N3 2.544(5) . ?
Sm2 C64 2.845(6) . ?
O1 C1 1.348(6) . ?
O2 C7 1.344(7) . ?
O3 C29 1.334(9) . ?
O4 C35 1.338(7) . ?
O5 C74 1.456(18) . ?
O5 C71 1.493(19) . ?
O5' C71' 1.362(18) . ?
O5' C74' 1.416(19) . ?
N1 C14 1.461(7) . ?
N1 C16 1.482(7) . ?
N1 C13 1.490(7) . ?
N2 C15 1.473(7) . ?
N2 C17 1.476(7) . ?
N2 C18 1.485(7) . ?
N3 C42 1.470(8) . ?
N3 C41 1.474(9) . ?
N3 C44 1.474(9) . ?
N4 C43 1.450(8) . ?
N4 C45 1.469(8) . ?
N4 C46 1.477(8) . ?
N5 C57 1.336(7) . ?
N5 C58 1.458(8) . ?
N6 C57 1.321(7) . ?
N6 C61 1.474(8) . ?
N7 C64 1.332(7) . ?
N7 C65 1.474(7) . ?
N8 C64 1.330(7) . ?
N8 C68 1.477(7) . ?
C1 C6 1.401(8) . ?
C1 C2 1.415(8) . ?
C2 C3 1.392(8) . ?
C2 C19 1.523(9) . ?
C3 C4 1.382(9) . ?
C3 H3 0.9400 . ?
C4 C5 1.379(10) . ?
C4 C23 1.510(9) . ?
C5 C6 1.387(8) . ?
C5 H5 0.9400 . ?
C6 C13 1.497(9) . ?
C7 C12 1.399(8) . ?
C7 C8 1.425(8) . ?
C8 C9 1.394(9) . ?
C8 C24 1.537(10) . ?
C9 C10 1.383(10) . ?
C9 H9 0.9400 . ?
C10 C11 1.375(9) . ?
C10 C28 1.527(10) . ?
C11 C12 1.389(9) . ?
C11 H11 0.9400 . ?
C12 C18 1.514(8) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C14 C15 1.550(8) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C16 C17 1.546(8) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C19 C21 1.532(10) . ?
C19 C22 1.538(9) . ?
C19 C20 1.546(9) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 H20C 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 H21C 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 H22C 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 H23C 0.9700 . ?
C24 C25 1.525(9) . ?
C24 C27 1.536(9) . ?
C24 C26 1.538(10) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 H25C 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 H26C 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 H27C 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 H28C 0.9700 . ?
C29 C30 1.410(13) . ?
C29 C34 1.410(13) . ?
C30 C31 1.418(11) . ?
C30 C47 1.500(15) . ?
C31 C32 1.374(13) . ?
C31 H31 0.9400 . ?
C32 C33 1.350(12) . ?
C32 C51 1.556(12) . ?
C33 C34 1.404(11) . ?
C33 H33 0.9400 . ?
C34 C41 1.494(12) . ?
C35 C40 1.407(8) . ?
C35 C36 1.425(8) . ?
C36 C37 1.398(9) . ?
C36 C52 1.549(9) . ?
C37 C38 1.386(9) . ?
C37 H37 0.9400 . ?
C38 C39 1.392(9) . ?
C38 C56 1.517(9) . ?
C39 C40 1.377(8) . ?
C39 H39 0.9400 . ?
C40 C46 1.524(8) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C42 C43 1.509(9) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C44 C45 1.526(10) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C47 C49 1.521(15) . ?
C47 C50 1.540(14) . ?
C47 C48 1.564(11) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 H48C 0.9700 . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 H49C 0.9700 . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 H50C 0.9700 . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 H51C 0.9700 . ?
C52 C54 1.506(10) . ?
C52 C53 1.522(10) . ?
C52 C55 1.548(10) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 H53C 0.9700 . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 H54C 0.9700 . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C55 H55C 0.9700 . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C56 H56C 0.9700 . ?
C57 C64 1.529(7) . ?
C58 C59 1.520(10) . ?
C58 C60 1.524(11) . ?
C58 H58 0.9900 . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C59 H59C 0.9700 . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C60 H60C 0.9700 . ?
C61 C63 1.526(9) . ?
C61 C62 1.533(9) . ?
C61 H61 0.9900 . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C62 H62C 0.9700 . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C63 H63C 0.9700 . ?
C65 C66 1.523(9) . ?
C65 C67 1.530(9) . ?
C65 H65 0.9900 . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C66 H66C 0.9700 . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C67 H67C 0.9700 . ?
C68 C69 1.510(8) . ?
C68 C70 1.530(9) . ?
C68 H68 0.9900 . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C69 H69C 0.9700 . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C70 H70C 0.9700 . ?
C71 C72 1.522(19) . ?
C71' C72' 1.533(19) . ?
C72 C73 1.539(19) . ?
C72' C73' 1.52(2) . ?
C73 C74 1.569(19) . ?
C73' C74' 1.563(19) . ?
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
O2 Sm1 O1 C1 145.2(6) . . . . ?
N5 Sm1 O1 C1 -96.0(6) . . . . ?
N1 Sm1 O1 C1 20.0(6) . . . . ?
N6 Sm1 O1 C1 -64.3(7) . . . . ?
N2 Sm1 O1 C1 65.6(6) . . . . ?
C57 Sm1 O1 C1 -87.9(6) . . . . ?
O1 Sm1 O2 C7 -78.1(6) . . . . ?
N5 Sm1 O2 C7 176.9(6) . . . . ?
N1 Sm1 O2 C7 3.8(7) . . . . ?
N6 Sm1 O2 C7 120.0(6) . . . . ?
N2 Sm1 O2 C7 27.9(6) . . . . ?
C57 Sm1 O2 C7 148.2(6) . . . . ?
O4 Sm2 O3 C29 109.5(8) . . . . ?
N7 Sm2 O3 C29 -103.7(8) . . . . ?
N8 Sm2 O3 C29 -132.6(8) . . . . ?
N4 Sm2 O3 C29 27.2(9) . . . . ?
N3 Sm2 O3 C29 -7.9(8) . . . . ?
C64 Sm2 O3 C29 -121.7(8) . . . . ?
O3 Sm2 O4 C35 -117.8(6) . . . . ?
N7 Sm2 O4 C35 122.3(6) . . . . ?
N8 Sm2 O4 C35 96.2(6) . . . . ?
N4 Sm2 O4 C35 -0.7(6) . . . . ?
N3 Sm2 O4 C35 -37.1(7) . . . . ?
C64 Sm2 O4 C35 113.1(6) . . . . ?
O2 Sm1 N1 C14 -26.8(4) . . . . ?
O1 Sm1 N1 C14 73.3(4) . . . . ?
N5 Sm1 N1 C14 160.2(4) . . . . ?
N6 Sm1 N1 C14 -144.7(4) . . . . ?
N2 Sm1 N1 C14 -54.3(4) . . . . ?
C57 Sm1 N1 C14 -169.6(4) . . . . ?
O2 Sm1 N1 C16 89.2(4) . . . . ?
O1 Sm1 N1 C16 -170.7(4) . . . . ?
N5 Sm1 N1 C16 -83.8(4) . . . . ?
N6 Sm1 N1 C16 -28.7(3) . . . . ?
N2 Sm1 N1 C16 61.7(3) . . . . ?
C57 Sm1 N1 C16 -53.6(4) . . . . ?
O2 Sm1 N1 C13 -153.1(3) . . . . ?
O1 Sm1 N1 C13 -53.0(3) . . . . ?
N5 Sm1 N1 C13 33.8(4) . . . . ?
N6 Sm1 N1 C13 88.9(4) . . . . ?
N2 Sm1 N1 C13 179.4(4) . . . . ?
C57 Sm1 N1 C13 64.0(4) . . . . ?
O2 Sm1 N2 C15 -98.2(3) . . . . ?
O1 Sm1 N2 C15 6.3(4) . . . . ?
N5 Sm1 N2 C15 148.1(4) . . . . ?
N1 Sm1 N2 C15 59.7(3) . . . . ?
N6 Sm1 N2 C15 158.3(3) . . . . ?
C57 Sm1 N2 C15 159.2(3) . . . . ?
O2 Sm1 N2 C17 148.4(4) . . . . ?
O1 Sm1 N2 C17 -107.1(4) . . . . ?
N5 Sm1 N2 C17 34.6(5) . . . . ?
N1 Sm1 N2 C17 -53.8(3) . . . . ?
N6 Sm1 N2 C17 44.8(4) . . . . ?
C57 Sm1 N2 C17 45.7(4) . . . . ?
O2 Sm1 N2 C18 22.8(4) . . . . ?
O1 Sm1 N2 C18 127.3(4) . . . . ?
N5 Sm1 N2 C18 -90.9(5) . . . . ?
N1 Sm1 N2 C18 -179.3(4) . . . . ?
N6 Sm1 N2 C18 -80.7(4) . . . . ?
C57 Sm1 N2 C18 -79.8(4) . . . . ?
O3 Sm2 N3 C42 89.2(4) . . . . ?
O4 Sm2 N3 C42 -13.2(5) . . . . ?
N7 Sm2 N3 C42 179.7(4) . . . . ?
N8 Sm2 N3 C42 -130.3(4) . . . . ?
N4 Sm2 N3 C42 -55.2(4) . . . . ?
C64 Sm2 N3 C42 -162.2(4) . . . . ?
O3 Sm2 N3 C41 -35.3(5) . . . . ?
O4 Sm2 N3 C41 -137.7(5) . . . . ?
N7 Sm2 N3 C41 55.2(5) . . . . ?
N8 Sm2 N3 C41 105.2(5) . . . . ?
N4 Sm2 N3 C41 -179.7(5) . . . . ?
C64 Sm2 N3 C41 73.3(5) . . . . ?
O3 Sm2 N3 C44 -156.8(4) . . . . ?
O4 Sm2 N3 C44 100.8(4) . . . . ?
N7 Sm2 N3 C44 -66.3(4) . . . . ?
N8 Sm2 N3 C44 -16.3(5) . . . . ?
N4 Sm2 N3 C44 58.8(4) . . . . ?
C64 Sm2 N3 C44 -48.2(4) . . . . ?
O3 Sm2 N4 C43 17.1(4) . . . . ?
O4 Sm2 N4 C43 -86.1(4) . . . . ?
N7 Sm2 N4 C43 133.0(4) . . . . ?
N8 Sm2 N4 C43 -175.6(4) . . . . ?
N3 Sm2 N4 C43 57.2(4) . . . . ?
C64 Sm2 N4 C43 164.9(4) . . . . ?
O3 Sm2 N4 C45 -98.4(4) . . . . ?
O4 Sm2 N4 C45 158.4(4) . . . . ?
N7 Sm2 N4 C45 17.5(5) . . . . ?
N8 Sm2 N4 C45 68.9(4) . . . . ?
N3 Sm2 N4 C45 -58.3(4) . . . . ?
C64 Sm2 N4 C45 49.4(4) . . . . ?
O3 Sm2 N4 C46 142.0(4) . . . . ?
O4 Sm2 N4 C46 38.7(4) . . . . ?
N7 Sm2 N4 C46 -102.2(4) . . . . ?
N8 Sm2 N4 C46 -50.8(4) . . . . ?
N3 Sm2 N4 C46 -178.0(4) . . . . ?
C64 Sm2 N4 C46 -70.3(4) . . . . ?
O2 Sm1 N5 C57 -82.1(4) . . . . ?
O1 Sm1 N5 C57 164.8(3) . . . . ?
N1 Sm1 N5 C57 91.8(4) . . . . ?
N6 Sm1 N5 C57 8.0(3) . . . . ?
N2 Sm1 N5 C57 20.6(5) . . . . ?
O2 Sm1 N5 C58 86.4(6) . . . . ?
O1 Sm1 N5 C58 -26.7(6) . . . . ?
N1 Sm1 N5 C58 -99.6(6) . . . . ?
N6 Sm1 N5 C58 176.5(7) . . . . ?
N2 Sm1 N5 C58 -170.9(5) . . . . ?
C57 Sm1 N5 C58 168.5(8) . . . . ?
O2 Sm1 N6 C57 102.9(3) . . . . ?
O1 Sm1 N6 C57 -48.2(4) . . . . ?
N5 Sm1 N6 C57 -8.0(3) . . . . ?
N1 Sm1 N6 C57 -123.0(3) . . . . ?
N2 Sm1 N6 C57 178.4(3) . . . . ?
O2 Sm1 N6 C61 -52.5(7) . . . . ?
O1 Sm1 N6 C61 156.4(6) . . . . ?
N5 Sm1 N6 C61 -163.4(8) . . . . ?
N1 Sm1 N6 C61 81.6(7) . . . . ?
N2 Sm1 N6 C61 23.0(7) . . . . ?
C57 Sm1 N6 C61 -155.4(9) . . . . ?
O3 Sm2 N7 C64 -143.1(3) . . . . ?
O4 Sm2 N7 C64 -18.1(5) . . . . ?
N8 Sm2 N7 C64 14.8(3) . . . . ?
N4 Sm2 N7 C64 88.0(4) . . . . ?
N3 Sm2 N7 C64 144.2(3) . . . . ?
O3 Sm2 N7 C65 10.4(6) . . . . ?
O4 Sm2 N7 C65 135.4(6) . . . . ?
N8 Sm2 N7 C65 168.3(7) . . . . ?
N4 Sm2 N7 C65 -118.5(6) . . . . ?
N3 Sm2 N7 C65 -62.3(6) . . . . ?
C64 Sm2 N7 C65 153.5(8) . . . . ?
O3 Sm2 N8 C64 21.7(5) . . . . ?
O4 Sm2 N8 C64 145.1(3) . . . . ?
N7 Sm2 N8 C64 -14.8(3) . . . . ?
N4 Sm2 N8 C64 -140.8(3) . . . . ?
N3 Sm2 N8 C64 -84.7(4) . . . . ?
O3 Sm2 N8 C68 -128.4(6) . . . . ?
O4 Sm2 N8 C68 -4.9(6) . . . . ?
N7 Sm2 N8 C68 -164.9(7) . . . . ?
N4 Sm2 N8 C68 69.1(6) . . . . ?
N3 Sm2 N8 C68 125.2(6) . . . . ?
C64 Sm2 N8 C68 -150.1(8) . . . . ?
Sm1 O1 C1 C6 5.8(9) . . . . ?
Sm1 O1 C1 C2 -170.5(4) . . . . ?
O1 C1 C2 C3 -179.2(5) . . . . ?
C6 C1 C2 C3 4.5(9) . . . . ?
O1 C1 C2 C19 3.4(9) . . . . ?
C6 C1 C2 C19 -172.9(6) . . . . ?
C1 C2 C3 C4 -2.2(10) . . . . ?
C19 C2 C3 C4 175.1(6) . . . . ?
C2 C3 C4 C5 -1.0(10) . . . . ?
C2 C3 C4 C23 -179.7(6) . . . . ?
C3 C4 C5 C6 2.0(10) . . . . ?
C23 C4 C5 C6 -179.4(7) . . . . ?
C4 C5 C6 C1 0.3(10) . . . . ?
C4 C5 C6 C13 -177.7(6) . . . . ?
O1 C1 C6 C5 179.9(6) . . . . ?
C2 C1 C6 C5 -3.6(9) . . . . ?
O1 C1 C6 C13 -2.2(9) . . . . ?
C2 C1 C6 C13 174.3(6) . . . . ?
Sm1 O2 C7 C12 -40.8(9) . . . . ?
Sm1 O2 C7 C8 139.6(5) . . . . ?
O2 C7 C8 C9 178.8(5) . . . . ?
C12 C7 C8 C9 -0.7(8) . . . . ?
O2 C7 C8 C24 -3.8(9) . . . . ?
C12 C7 C8 C24 176.7(6) . . . . ?
C7 C8 C9 C10 0.3(10) . . . . ?
C24 C8 C9 C10 -177.1(6) . . . . ?
C8 C9 C10 C11 0.8(10) . . . . ?
C8 C9 C10 C28 179.7(7) . . . . ?
C9 C10 C11 C12 -1.5(10) . . . . ?
C28 C10 C11 C12 179.5(6) . . . . ?
C10 C11 C12 C7 1.2(9) . . . . ?
C10 C11 C12 C18 -172.4(6) . . . . ?
O2 C7 C12 C11 -179.6(5) . . . . ?
C8 C7 C12 C11 -0.1(9) . . . . ?
O2 C7 C12 C18 -6.2(8) . . . . ?
C8 C7 C12 C18 173.3(5) . . . . ?
C14 N1 C13 C6 -44.9(7) . . . . ?
C16 N1 C13 C6 -169.8(5) . . . . ?
Sm1 N1 C13 C6 79.1(5) . . . . ?
C5 C6 C13 N1 130.8(6) . . . . ?
C1 C6 C13 N1 -47.1(8) . . . . ?
C16 N1 C14 C15 -72.5(6) . . . . ?
C13 N1 C14 C15 161.0(5) . . . . ?
Sm1 N1 C14 C15 39.6(6) . . . . ?
C17 N2 C15 C14 51.1(6) . . . . ?
C18 N2 C15 C14 174.1(5) . . . . ?
Sm1 N2 C15 C14 -61.6(5) . . . . ?
N1 C14 C15 N2 17.2(7) . . . . ?
C14 N1 C16 C17 52.3(6) . . . . ?
C13 N1 C16 C17 -179.2(5) . . . . ?
Sm1 N1 C16 C17 -65.5(5) . . . . ?
C15 N2 C17 C16 -71.2(6) . . . . ?
C18 N2 C17 C16 165.5(5) . . . . ?
Sm1 N2 C17 C16 37.0(5) . . . . ?
N1 C16 C17 N2 16.6(6) . . . . ?
C15 N2 C18 C12 56.4(7) . . . . ?
C17 N2 C18 C12 177.8(5) . . . . ?
Sm1 N2 C18 C12 -58.7(6) . . . . ?
C11 C12 C18 N2 -131.9(6) . . . . ?
C7 C12 C18 N2 54.7(8) . . . . ?
C3 C2 C19 C21 -116.6(7) . . . . ?
C1 C2 C19 C21 60.6(8) . . . . ?
C3 C2 C19 C22 121.7(7) . . . . ?
C1 C2 C19 C22 -61.0(8) . . . . ?
C3 C2 C19 C20 1.3(9) . . . . ?
C1 C2 C19 C20 178.6(6) . . . . ?
C9 C8 C24 C25 -1.5(9) . . . . ?
C7 C8 C24 C25 -178.7(6) . . . . ?
C9 C8 C24 C27 116.7(7) . . . . ?
C7 C8 C24 C27 -60.6(8) . . . . ?
C9 C8 C24 C26 -123.9(7) . . . . ?
C7 C8 C24 C26 58.8(8) . . . . ?
Sm2 O3 C29 C30 -157.3(6) . . . . ?
Sm2 O3 C29 C34 23.1(13) . . . . ?
O3 C29 C30 C31 176.0(7) . . . . ?
C34 C29 C30 C31 -4.4(11) . . . . ?
O3 C29 C30 C47 -2.9(13) . . . . ?
C34 C29 C30 C47 176.7(8) . . . . ?
C29 C30 C31 C32 2.0(12) . . . . ?
C47 C30 C31 C32 -179.2(9) . . . . ?
C30 C31 C32 C33 1.3(12) . . . . ?
C30 C31 C32 C51 179.5(8) . . . . ?
C31 C32 C33 C34 -2.1(12) . . . . ?
C51 C32 C33 C34 179.7(8) . . . . ?
C32 C33 C34 C29 -0.4(12) . . . . ?
C32 C33 C34 C41 176.2(7) . . . . ?
O3 C29 C34 C33 -176.6(6) . . . . ?
C30 C29 C34 C33 3.8(12) . . . . ?
O3 C29 C34 C41 6.9(12) . . . . ?
C30 C29 C34 C41 -172.7(7) . . . . ?
Sm2 O4 C35 C40 -14.8(10) . . . . ?
Sm2 O4 C35 C36 164.7(5) . . . . ?
O4 C35 C36 C37 -176.4(5) . . . . ?
C40 C35 C36 C37 3.1(8) . . . . ?
O4 C35 C36 C52 3.6(9) . . . . ?
C40 C35 C36 C52 -176.9(6) . . . . ?
C35 C36 C37 C38 -0.5(9) . . . . ?
C52 C36 C37 C38 179.6(6) . . . . ?
C36 C37 C38 C39 -1.4(9) . . . . ?
C36 C37 C38 C56 178.1(6) . . . . ?
C37 C38 C39 C40 0.7(9) . . . . ?
C56 C38 C39 C40 -178.9(6) . . . . ?
C38 C39 C40 C35 2.1(9) . . . . ?
C38 C39 C40 C46 -175.1(5) . . . . ?
O4 C35 C40 C39 175.5(5) . . . . ?
C36 C35 C40 C39 -4.0(8) . . . . ?
O4 C35 C40 C46 -7.3(8) . . . . ?
C36 C35 C40 C46 173.1(5) . . . . ?
C42 N3 C41 C34 -55.3(8) . . . . ?
C44 N3 C41 C34 -175.7(6) . . . . ?
Sm2 N3 C41 C34 66.9(7) . . . . ?
C33 C34 C41 N3 131.2(7) . . . . ?
C29 C34 C41 N3 -52.2(10) . . . . ?
C41 N3 C42 C43 173.9(6) . . . . ?
C44 N3 C42 C43 -64.0(7) . . . . ?
Sm2 N3 C42 C43 46.6(7) . . . . ?
C45 N4 C43 C42 58.3(8) . . . . ?
C46 N4 C43 C42 -179.3(6) . . . . ?
Sm2 N4 C43 C42 -53.9(6) . . . . ?
N3 C42 C43 N4 4.5(8) . . . . ?
C42 N3 C44 C45 59.8(7) . . . . ?
C41 N3 C44 C45 -177.9(6) . . . . ?
Sm2 N3 C44 C45 -53.1(6) . . . . ?
C43 N4 C45 C44 -61.9(8) . . . . ?
C46 N4 C45 C44 173.4(6) . . . . ?
Sm2 N4 C45 C44 50.7(6) . . . . ?
N3 C44 C45 N4 2.1(8) . . . . ?
C43 N4 C46 C40 51.6(7) . . . . ?
C45 N4 C46 C40 174.2(6) . . . . ?
Sm2 N4 C46 C40 -68.8(5) . . . . ?
C39 C40 C46 N4 -130.6(6) . . . . ?
C35 C40 C46 N4 52.1(7) . . . . ?
C29 C30 C47 C49 -62.0(11) . . . . ?
C31 C30 C47 C49 119.2(9) . . . . ?
C29 C30 C47 C50 60.6(12) . . . . ?
C31 C30 C47 C50 -118.2(9) . . . . ?
C29 C30 C47 C48 -178.4(8) . . . . ?
C31 C30 C47 C48 2.8(14) . . . . ?
C37 C36 C52 C54 116.0(7) . . . . ?
C35 C36 C52 C54 -63.9(8) . . . . ?
C37 C36 C52 C53 -3.5(10) . . . . ?
C35 C36 C52 C53 176.5(7) . . . . ?
C37 C36 C52 C55 -122.5(7) . . . . ?
C35 C36 C52 C55 57.5(8) . . . . ?
C61 N6 C57 N5 178.0(5) . . . . ?
Sm1 N6 C57 N5 12.9(5) . . . . ?
C61 N6 C57 C64 1.8(8) . . . . ?
Sm1 N6 C57 C64 -163.3(5) . . . . ?
C61 N6 C57 Sm1 165.1(5) . . . . ?
C58 N5 C57 N6 175.5(5) . . . . ?
Sm1 N5 C57 N6 -13.9(5) . . . . ?
C58 N5 C57 C64 -7.9(8) . . . . ?
Sm1 N5 C57 C64 162.6(4) . . . . ?
C58 N5 C57 Sm1 -170.5(7) . . . . ?
O2 Sm1 C57 N6 -85.3(3) . . . . ?
O1 Sm1 C57 N6 147.9(3) . . . . ?
N5 Sm1 C57 N6 165.7(5) . . . . ?
N1 Sm1 C57 N6 64.5(3) . . . . ?
N2 Sm1 C57 N6 -1.9(4) . . . . ?
O2 Sm1 C57 N5 108.9(3) . . . . ?
O1 Sm1 C57 N5 -17.8(4) . . . . ?
N1 Sm1 C57 N5 -101.2(4) . . . . ?
N6 Sm1 C57 N5 -165.7(5) . . . . ?
N2 Sm1 C57 N5 -167.7(3) . . . . ?
O2 Sm1 C57 C64 37.8(14) . . . . ?
O1 Sm1 C57 C64 -88.9(13) . . . . ?
N5 Sm1 C57 C64 -71.1(13) . . . . ?
N1 Sm1 C57 C64 -172.3(13) . . . . ?
N6 Sm1 C57 C64 123.2(14) . . . . ?
N2 Sm1 C57 C64 121.2(13) . . . . ?
C57 N5 C58 C59 -120.8(6) . . . . ?
Sm1 N5 C58 C59 73.0(8) . . . . ?
C57 N5 C58 C60 119.8(7) . . . . ?
Sm1 N5 C58 C60 -46.4(8) . . . . ?
C57 N6 C61 C63 -120.9(6) . . . . ?
Sm1 N6 C61 C63 30.7(9) . . . . ?
C57 N6 C61 C62 116.3(6) . . . . ?
Sm1 N6 C61 C62 -92.1(8) . . . . ?
C68 N8 C64 N7 -174.8(5) . . . . ?
Sm2 N8 C64 N7 25.2(5) . . . . ?
C68 N8 C64 C57 14.2(8) . . . . ?
Sm2 N8 C64 C57 -145.9(5) . . . . ?
C68 N8 C64 Sm2 160.1(6) . . . . ?
C65 N7 C64 N8 172.8(5) . . . . ?
Sm2 N7 C64 N8 -25.6(5) . . . . ?
C65 N7 C64 C57 -16.0(8) . . . . ?
Sm2 N7 C64 C57 145.6(5) . . . . ?
C65 N7 C64 Sm2 -161.6(6) . . . . ?
N6 C57 C64 N8 -99.5(7) . . . . ?
N5 C57 C64 N8 84.4(7) . . . . ?
Sm1 C57 C64 N8 146.2(11) . . . . ?
N6 C57 C64 N7 89.9(7) . . . . ?
N5 C57 C64 N7 -86.2(7) . . . . ?
Sm1 C57 C64 N7 -24.4(16) . . . . ?
N6 C57 C64 Sm2 172.2(5) . . . . ?
N5 C57 C64 Sm2 -3.9(10) . . . . ?
Sm1 C57 C64 Sm2 57.9(17) . . . . ?
O3 Sm2 C64 N8 -165.2(3) . . . . ?
O4 Sm2 C64 N8 -38.7(4) . . . . ?
N7 Sm2 C64 N8 153.7(5) . . . . ?
N4 Sm2 C64 N8 45.2(4) . . . . ?
N3 Sm2 C64 N8 112.4(3) . . . . ?
O3 Sm2 C64 N7 41.2(4) . . . . ?
O4 Sm2 C64 N7 167.6(3) . . . . ?
N8 Sm2 C64 N7 -153.7(5) . . . . ?
N4 Sm2 C64 N7 -108.5(3) . . . . ?
N3 Sm2 C64 N7 -41.3(4) . . . . ?
O3 Sm2 C64 C57 -59.1(8) . . . . ?
O4 Sm2 C64 C57 67.4(8) . . . . ?
N7 Sm2 C64 C57 -100.3(8) . . . . ?
N8 Sm2 C64 C57 106.1(8) . . . . ?
N4 Sm2 C64 C57 151.2(7) . . . . ?
N3 Sm2 C64 C57 -141.6(7) . . . . ?
C64 N7 C65 C66 127.3(6) . . . . ?
Sm2 N7 C65 C66 -21.5(9) . . . . ?
C64 N7 C65 C67 -112.0(6) . . . . ?
Sm2 N7 C65 C67 99.2(7) . . . . ?
C64 N8 C68 C69 -130.2(6) . . . . ?
Sm2 N8 C68 C69 14.6(9) . . . . ?
C64 N8 C68 C70 108.3(6) . . . . ?
Sm2 N8 C68 C70 -106.8(7) . . . . ?
C74 O5 C71 C72 41(4) . . . . ?
C74' O5' C71' C72' -5(5) . . . . ?
O5 C71 C72 C73 -33(4) . . . . ?
O5' C71' C72' C73' -17(6) . . . . ?
C71 C72 C73 C74 15(5) . . . . ?
C71' C72' C73' C74' 28(5) . . . . ?
C71 O5 C74 C73 -31(4) . . . . ?
C72 C73 C74 O5 9(5) . . . . ?
C71' O5' C74' C73' 26(5) . . . . ?
C72' C73' C74' O5' -34(5) . . . . ?
