#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/33/7113389.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_7113389
loop_
_publ_author_name
'Deng, Mingyu'
'Yao, Yingmin'
'Zhang, Yong'
'Shen, Qi'
_publ_section_title
;
 A first oxalamidino complex of samarium via reduction-coupling of
 carbodiimine: synthesis and molecular structure of
 [eta4-C2(NR)4][(MeC5H4)2Sm(HMPA)]2.2THF (R = Pr i, Cy).
;
_journal_issue                   23
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2742
_journal_page_last               2743
_journal_paper_doi               10.1039/b410599k
_journal_year                    2004
_chemical_formula_moiety         'C62 H108 N10 O2 P2 Sm2, 2(C4 H8 O)'
_chemical_formula_sum            'C70 H124 N10 O4 P2 Sm2'
_chemical_formula_weight         1532.43
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 114.29(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.679(5)
_cell_length_b                   15.220(2)
_cell_length_c                   21.545(4)
_cell_measurement_reflns_used    10568
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     7974(3)
_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      193(2)
_diffrn_detector_area_resol_mean 14.62
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       ω
_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  0.0476
_diffrn_reflns_av_sigmaI/netI    0.0439
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            31467
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.10
_exptl_absorpt_coefficient_mu    1.546
_exptl_absorpt_correction_T_max  0.7577
_exptl_absorpt_correction_T_min  0.5002
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3200
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_refine_diff_density_max         2.168
_refine_diff_density_min         -0.689
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.224
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         8903
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.226
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0637
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w==1/[σ²(Fo²)+(0.0627P)²+60.4763P] where P==(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1522
_refine_ls_wR_factor_ref         0.1573
_reflns_number_gt                8006
_reflns_number_total             8903
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b410599k.txt
_cod_data_source_block           shelxl
_cod_original_sg_symbol_Hall     '-c 2yc'
_cod_original_sg_symbol_H-M      'c 2/c'
_cod_database_code               7113389
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Sm1 Sm 0.147331(11) 0.487005(18) 0.368112(14) 0.02372(10) Uani 1 1 d .
P1 P 0.25200(7) 0.36179(12) 0.31801(9) 0.0358(4) Uani 1 1 d .
O1 O 0.20513(17) 0.3972(3) 0.3309(2) 0.0323(9) Uani 1 1 d .
O2 O 0.4220(8) 0.5237(14) 0.7394(10) 0.231(8) Uiso 1 1 d D
N1 N 0.2408(3) 0.3683(4) 0.2374(3) 0.0446(15) Uani 1 1 d .
N2 N 0.2638(2) 0.2595(4) 0.3431(3) 0.0442(14) Uani 1 1 d .
N3 N 0.3086(2) 0.4169(5) 0.3602(3) 0.0522(16) Uani 1 1 d .
N4 N 0.04647(19) 0.5302(3) 0.3316(2) 0.0245(10) Uani 1 1 d .
N5 N 0.0683(2) 0.4295(3) 0.2704(2) 0.0275(10) Uani 1 1 d .
C1 C 0.1229(4) 0.4185(9) 0.4700(5) 0.081(4) Uani 1 1 d .
H1A H 0.0856 0.4194 0.4707 0.097 Uiso 1 1 calc R
C2 C 0.1635(7) 0.4803(8) 0.5007(4) 0.093(5) Uani 1 1 d .
H2A H 0.1603 0.5316 0.5279 0.112 Uiso 1 1 calc R
C3 C 0.2121(4) 0.4484(7) 0.5015(4) 0.072(3) Uani 1 1 d .
H3A H 0.2494 0.4733 0.5287 0.086 Uiso 1 1 calc R
C4 C 0.2014(3) 0.3654(5) 0.4716(4) 0.0481(19) Uani 1 1 d .
H4A H 0.2299 0.3224 0.4719 0.058 Uiso 1 1 calc R
C5 C 0.1459(4) 0.3467(6) 0.4524(4) 0.055(2) Uani 1 1 d .
C6 C 0.1188(7) 0.2610(9) 0.4221(6) 0.137(7) Uani 1 1 d .
H6A H 0.1195 0.2218 0.4585 0.206 Uiso 1 1 calc R
H6B H 0.1386 0.2336 0.3975 0.206 Uiso 1 1 calc R
H6C H 0.0806 0.2719 0.3904 0.206 Uiso 1 1 calc R
C7 C 0.1686(3) 0.6667(5) 0.3891(5) 0.058(2) Uani 1 1 d .
H7A H 0.1582 0.7045 0.4199 0.069 Uiso 1 1 calc R
C8 C 0.1375(3) 0.6552(5) 0.3202(5) 0.054(2) Uani 1 1 d .
H8A H 0.1019 0.6856 0.2932 0.065 Uiso 1 1 calc R
C9 C 0.1690(3) 0.6132(5) 0.2932(4) 0.0488(18) Uani 1 1 d .
H9A H 0.1601 0.6087 0.2435 0.059 Uiso 1 1 calc R
C10 C 0.2215(3) 0.5972(5) 0.3463(4) 0.0475(18) Uani 1 1 d .
H10A H 0.2550 0.5780 0.3401 0.057 Uiso 1 1 calc R
C11 C 0.2207(3) 0.6305(5) 0.4053(4) 0.054(2) Uani 1 1 d D
C12 C 0.2691(5) 0.6461(9) 0.4705(6) 0.117(5) Uani 1 1 d D
H12A H 0.2987 0.6055 0.4741 0.175 Uiso 1 1 calc R
H12B H 0.2587 0.6362 0.5087 0.175 Uiso 1 1 calc R
H12C H 0.2818 0.7068 0.4718 0.175 Uiso 1 1 calc R
C13 C 0.2280(4) 0.4524(6) 0.2018(5) 0.062(2) Uani 1 1 d .
H13A H 0.2573 0.4682 0.1876 0.093 Uiso 1 1 calc R
H13B H 0.2249 0.4978 0.2323 0.093 Uiso 1 1 calc R
H13C H 0.1930 0.4477 0.1616 0.093 Uiso 1 1 calc R
C14 C 0.2522(5) 0.2979(7) 0.1997(5) 0.077(3) Uani 1 1 d .
H14A H 0.2210 0.2911 0.1554 0.115 Uiso 1 1 calc R
H14B H 0.2579 0.2429 0.2254 0.115 Uiso 1 1 calc R
H14C H 0.2853 0.3120 0.1927 0.115 Uiso 1 1 calc R
C15 C 0.2198(4) 0.1991(6) 0.3325(5) 0.067(3) Uani 1 1 d .
H15A H 0.2135 0.1631 0.2922 0.101 Uiso 1 1 calc R
H15B H 0.1863 0.2319 0.3254 0.101 Uiso 1 1 calc R
H15C H 0.2296 0.1611 0.3724 0.101 Uiso 1 1 calc R
C16 C 0.3182(4) 0.2195(6) 0.3656(5) 0.066(3) Uani 1 1 d .
H16A H 0.3274 0.1894 0.4091 0.100 Uiso 1 1 calc R
H16B H 0.3456 0.2653 0.3712 0.100 Uiso 1 1 calc R
H16C H 0.3182 0.1770 0.3314 0.100 Uiso 1 1 calc R
C17 C 0.3512(4) 0.4343(8) 0.3349(6) 0.085(3) Uani 1 1 d .
H17A H 0.3576 0.4977 0.3352 0.127 Uiso 1 1 calc R
H17B H 0.3389 0.4119 0.2883 0.127 Uiso 1 1 calc R
H17C H 0.3854 0.4048 0.3643 0.127 Uiso 1 1 calc R
C18 C 0.3259(4) 0.4318(8) 0.4316(5) 0.072(3) Uani 1 1 d .
H18A H 0.3566 0.3925 0.4571 0.108 Uiso 1 1 calc R
H18B H 0.2952 0.4200 0.4442 0.108 Uiso 1 1 calc R
H18C H 0.3377 0.4930 0.4423 0.108 Uiso 1 1 calc R
C19 C 0.0298(2) 0.4799(4) 0.2770(3) 0.0234(11) Uani 1 1 d .
C20 C 0.0072(2) 0.5842(4) 0.3463(3) 0.0275(12) Uani 1 1 d .
H20 H -0.0303 0.5727 0.3102 0.033 Uiso 1 1 calc R
C21 C 0.0185(3) 0.6833(4) 0.3469(3) 0.0352(14) Uani 1 1 d .
H21A H 0.0558 0.6961 0.3819 0.042 Uiso 1 1 calc R
H21B H 0.0173 0.7009 0.3021 0.042 Uiso 1 1 calc R
C22 C -0.0235(3) 0.7368(5) 0.3618(4) 0.0433(16) Uani 1 1 d .
H22A H -0.0605 0.7274 0.3251 0.052 Uiso 1 1 calc R
H22B H -0.0146 0.8001 0.3627 0.052 Uiso 1 1 calc R
C23 C -0.0239(3) 0.7107(5) 0.4301(3) 0.0439(17) Uani 1 1 d .
H23A H 0.0119 0.7256 0.4675 0.053 Uiso 1 1 calc R
H23B H -0.0530 0.7437 0.4374 0.053 Uiso 1 1 calc R
C24 C -0.0344(3) 0.6128(5) 0.4306(4) 0.0431(16) Uani 1 1 d .
H24A H -0.0325 0.5957 0.4758 0.052 Uiso 1 1 calc R
H24B H -0.0719 0.5994 0.3963 0.052 Uiso 1 1 calc R
C25 C 0.0069(2) 0.5594(4) 0.4150(3) 0.0307(13) Uani 1 1 d .
H25A H -0.0020 0.4962 0.4147 0.037 Uiso 1 1 calc R
H25B H 0.0441 0.5689 0.4515 0.037 Uiso 1 1 calc R
C26 C 0.0560(3) 0.3735(4) 0.2110(3) 0.0330(13) Uani 1 1 d .
H26 H 0.0166 0.3825 0.1789 0.040 Uiso 1 1 calc R
C27 C 0.0646(3) 0.2762(5) 0.2317(4) 0.0515(19) Uani 1 1 d .
H27A H 0.1026 0.2677 0.2665 0.062 Uiso 1 1 calc R
H27B H 0.0389 0.2593 0.2522 0.062 Uiso 1 1 calc R
C28 C 0.0551(4) 0.2170(6) 0.1706(5) 0.074(3) Uani 1 1 d .
H28A H 0.0631 0.1554 0.1863 0.089 Uiso 1 1 calc R
H28B H 0.0160 0.2205 0.1382 0.089 Uiso 1 1 calc R
C29 C 0.0913(4) 0.2431(7) 0.1340(5) 0.084(4) Uani 1 1 d .
H29A H 0.1304 0.2331 0.1644 0.101 Uiso 1 1 calc R
H29B H 0.0820 0.2060 0.0930 0.101 Uiso 1 1 calc R
C30 C 0.0827(4) 0.3386(7) 0.1134(4) 0.066(3) Uani 1 1 d .
H30A H 0.0447 0.3470 0.0787 0.079 Uiso 1 1 calc R
H30B H 0.1083 0.3553 0.0927 0.079 Uiso 1 1 calc R
C31 C 0.0925(3) 0.3982(5) 0.1748(3) 0.0436(17) Uani 1 1 d .
H31A H 0.1315 0.3938 0.2074 0.052 Uiso 1 1 calc R
H31B H 0.0852 0.4599 0.1592 0.052 Uiso 1 1 calc R
C32 C 0.4046(10) 0.4580(17) 0.6882(13) 0.195(9) Uiso 1 1 d D
C33A C 0.3489(13) 0.502(2) 0.646(2) 0.17(2) Uiso 0.40 1 d PD
C33B C 0.3815(16) 0.4941(18) 0.6168(15) 0.154(12) Uiso 0.60 1 d PD
C34A C 0.3671(12) 0.595(2) 0.6363(14) 0.101(10) Uiso 0.40 1 d PD
C34B C 0.4008(13) 0.5917(18) 0.6271(12) 0.133(9) Uiso 0.60 1 d PD
C35 C 0.4191(9) 0.6049(16) 0.7024(10) 0.171(8) Uiso 1 1 d D
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'
P P 0.1023 0.0942 '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
cent(1) Sm1 cent(2) 125.9(4) . .
O1 Sm1 N5 87.33(15) . .
O1 Sm1 N4 140.58(14) . .
N5 Sm1 N4 53.35(15) . .
O1 Sm1 C2 118.7(3) . .
N5 Sm1 C2 126.9(4) . .
N4 Sm1 C2 91.4(3) . .
O1 Sm1 C9 83.2(2) . .
N5 Sm1 C9 93.5(2) . .
N4 Sm1 C9 95.14(19) . .
C2 Sm1 C9 132.2(4) . .
O1 Sm1 C8 112.2(2) . .
N5 Sm1 C8 95.5(2) . .
N4 Sm1 C8 73.61(19) . .
C2 Sm1 C8 112.5(3) . .
C9 Sm1 C8 28.9(2) . .
O1 Sm1 C3 90.8(3) . .
N5 Sm1 C3 140.7(3) . .
N4 Sm1 C3 120.5(3) . .
C2 Sm1 C3 29.3(3) . .
C9 Sm1 C3 125.3(3) . .
C8 Sm1 C3 121.2(3) . .
O1 Sm1 C1 116.3(2) . .
N5 Sm1 C1 98.5(3) . .
N4 Sm1 C1 77.1(2) . .
C2 Sm1 C1 29.4(4) . .
C9 Sm1 C1 157.4(3) . .
C8 Sm1 C1 129.9(3) . .
C3 Sm1 C1 48.2(3) . .
O1 Sm1 C10 71.98(19) . .
N5 Sm1 C10 119.4(2) . .
N4 Sm1 C10 121.64(19) . .
C2 Sm1 C10 112.7(4) . .
C9 Sm1 C10 29.8(2) . .
C8 Sm1 C10 48.3(2) . .
C3 Sm1 C10 97.0(3) . .
C1 Sm1 C10 141.9(3) . .
O1 Sm1 C7 119.3(2) . .
N5 Sm1 C7 122.4(2) . .
N4 Sm1 C7 85.2(2) . .
C2 Sm1 C7 86.1(4) . .
C9 Sm1 C7 47.6(3) . .
C8 Sm1 C7 28.9(3) . .
C3 Sm1 C7 92.4(3) . .
C1 Sm1 C7 110.0(4) . .
C10 Sm1 C7 47.5(2) . .
O1 Sm1 C4 72.66(18) . .
N5 Sm1 C4 115.4(2) . .
N4 Sm1 C4 123.19(19) . .
C2 Sm1 C4 47.9(3) . .
C9 Sm1 C4 140.7(2) . .
C8 Sm1 C4 149.1(3) . .
C3 Sm1 C4 29.1(3) . .
C1 Sm1 C4 47.5(2) . .
C10 Sm1 C4 111.4(2) . .
C7 Sm1 C4 121.0(3) . .
O1 Sm1 C5 88.0(2) . .
N5 Sm1 C5 92.8(2) . .
N4 Sm1 C5 95.9(2) . .
C2 Sm1 C5 47.9(3) . .
C9 Sm1 C5 169.0(2) . .
C8 Sm1 C5 158.5(3) . .
C3 Sm1 C5 47.9(3) . .
C1 Sm1 C5 28.8(3) . .
C10 Sm1 C5 140.1(2) . .
C7 Sm1 C5 134.0(3) . .
C4 Sm1 C5 28.7(2) . .
O1 P1 N2 110.2(3) . .
O1 P1 N3 111.4(3) . .
N2 P1 N3 107.2(3) . .
O1 P1 N1 112.0(3) . .
N2 P1 N1 109.5(3) . .
N3 P1 N1 106.3(3) . .
P1 O1 Sm1 163.9(3) . .
C32 O2 C35 104.2(19) . .
C14 N1 C13 114.3(6) . .
C14 N1 P1 124.1(5) . .
C13 N1 P1 120.7(5) . .
C15 N2 C16 115.0(7) . .
C15 N2 P1 121.7(5) . .
C16 N2 P1 122.3(6) . .
C18 N3 C17 114.4(7) . .
C18 N3 P1 119.6(6) . .
C17 N3 P1 124.2(7) . .
C19 N4 C20 120.7(5) . .
C19 N4 Sm1 92.9(3) . .
C20 N4 Sm1 146.3(4) . .
C19 N5 C26 121.5(5) . .
C19 N5 Sm1 97.5(3) . .
C26 N5 Sm1 140.2(4) . .
C5 C1 C2 108.6(9) . .
C5 C1 Sm1 78.5(4) . .
C2 C1 Sm1 74.1(5) . .
C5 C1 H1A 124.9 . .
C2 C1 H1A 124.9 . .
Sm1 C1 H1A 124.9 . .
C3 C2 C1 108.3(9) . .
C3 C2 Sm1 76.6(5) . .
C1 C2 Sm1 76.6(5) . .
C3 C2 H2A 125.0 . .
C1 C2 H2A 125.0 . .
Sm1 C2 H2A 125.0 . .
C2 C3 C4 107.6(10) . .
C2 C3 Sm1 74.1(5) . .
C4 C3 Sm1 77.8(4) . .
C2 C3 H3A 125.4 . .
C4 C3 H3A 125.4 . .
Sm1 C3 H3A 125.4 . .
C5 C4 C3 108.2(8) . .
C5 C4 Sm1 76.2(4) . .
C3 C4 Sm1 73.1(4) . .
C5 C4 H4A 125.4 . .
C3 C4 H4A 125.4 . .
Sm1 C4 H4A 125.4 . .
C1 C5 C4 107.2(9) . .
C1 C5 C6 128.0(11) . .
C4 C5 C6 124.7(10) . .
C1 C5 Sm1 72.7(5) . .
C4 C5 Sm1 75.1(4) . .
C6 C5 Sm1 120.7(6) . .
C5 C6 H6A 109.5 . .
C5 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C5 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C8 C7 C11 108.3(8) . .
C8 C7 Sm1 73.2(4) . .
C11 C7 Sm1 76.7(4) . .
C8 C7 H7A 125.3 . .
C11 C7 H7A 125.3 . .
Sm1 C7 H7A 125.3 . .
C9 C8 C7 108.4(7) . .
C9 C8 Sm1 75.0(4) . .
C7 C8 Sm1 77.9(4) . .
C9 C8 H8A 125.0 . .
C7 C8 H8A 125.0 . .
Sm1 C8 H8A 125.0 . .
C8 C9 C10 108.3(8) . .
C8 C9 Sm1 76.1(4) . .
C10 C9 Sm1 77.3(4) . .
C8 C9 H9A 125.0 . .
C10 C9 H9A 125.0 . .
Sm1 C9 H9A 125.0 . .
C11 C10 C9 107.2(7) . .
C11 C10 Sm1 77.5(4) . .
C9 C10 Sm1 72.8(4) . .
C11 C10 H10A 125.7 . .
C9 C10 H10A 125.7 . .
Sm1 C10 H10A 125.7 . .
C10 C11 C7 107.8(7) . .
C10 C11 C12 126.5(9) . .
C7 C11 C12 124.2(9) . .
C10 C11 Sm1 74.0(4) . .
C7 C11 Sm1 74.4(4) . .
C12 C11 Sm1 128.6(8) . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
N1 C13 H13A 109.5 . .
N1 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
N1 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
N1 C14 H14A 109.5 . .
N1 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
N1 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
N2 C15 H15A 109.5 . .
N2 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
N2 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
N2 C16 H16A 109.5 . .
N2 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
N2 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
N3 C17 H17A 109.5 . .
N3 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
N3 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
N3 C18 H18A 109.5 . .
N3 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
N3 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
N4 C19 N5 115.9(5) . .
N4 C19 C19 122.6(5) . 2
N5 C19 C19 121.5(5) . 2
N4 C19 Sm1 60.5(3) . .
N5 C19 Sm1 55.7(3) . .
C19 C19 Sm1 173.7(5) 2 .
N4 C20 C25 111.1(5) . .
N4 C20 C21 113.5(5) . .
C25 C20 C21 108.2(5) . .
N4 C20 H20 107.9 . .
C25 C20 H20 107.9 . .
C21 C20 H20 107.9 . .
C22 C21 C20 111.7(6) . .
C22 C21 H21A 109.3 . .
C20 C21 H21A 109.3 . .
C22 C21 H21B 109.3 . .
C20 C21 H21B 109.3 . .
H21A C21 H21B 107.9 . .
C21 C22 C23 111.1(5) . .
C21 C22 H22A 109.4 . .
C23 C22 H22A 109.4 . .
C21 C22 H22B 109.4 . .
C23 C22 H22B 109.4 . .
H22A C22 H22B 108.0 . .
C24 C23 C22 109.7(5) . .
C24 C23 H23A 109.7 . .
C22 C23 H23A 109.7 . .
C24 C23 H23B 109.7 . .
C22 C23 H23B 109.7 . .
H23A C23 H23B 108.2 . .
C25 C24 C23 111.9(6) . .
C25 C24 H24A 109.2 . .
C23 C24 H24A 109.2 . .
C25 C24 H24B 109.2 . .
C23 C24 H24B 109.2 . .
H24A C24 H24B 107.9 . .
C24 C25 C20 112.1(5) . .
C24 C25 H25A 109.2 . .
C20 C25 H25A 109.2 . .
C24 C25 H25B 109.2 . .
C20 C25 H25B 109.2 . .
H25A C25 H25B 107.9 . .
N5 C26 C31 110.1(5) . .
N5 C26 C27 110.8(5) . .
C31 C26 C27 109.5(6) . .
N5 C26 H26 108.8 . .
C31 C26 H26 108.8 . .
C27 C26 H26 108.8 . .
C28 C27 C26 111.5(7) . .
C28 C27 H27A 109.3 . .
C26 C27 H27A 109.3 . .
C28 C27 H27B 109.3 . .
C26 C27 H27B 109.3 . .
H27A C27 H27B 108.0 . .
C29 C28 C27 112.1(8) . .
C29 C28 H28A 109.2 . .
C27 C28 H28A 109.2 . .
C29 C28 H28B 109.2 . .
C27 C28 H28B 109.2 . .
H28A C28 H28B 107.9 . .
C30 C29 C28 110.5(7) . .
C30 C29 H29A 109.5 . .
C28 C29 H29A 109.5 . .
C30 C29 H29B 109.5 . .
C28 C29 H29B 109.5 . .
H29A C29 H29B 108.1 . .
C29 C30 C31 111.3(7) . .
C29 C30 H30A 109.4 . .
C31 C30 H30A 109.4 . .
C29 C30 H30B 109.4 . .
C31 C30 H30B 109.4 . .
H30A C30 H30B 108.0 . .
C26 C31 C30 112.2(7) . .
C26 C31 H31A 109.2 . .
C30 C31 H31A 109.2 . .
C26 C31 H31B 109.2 . .
C30 C31 H31B 109.2 . .
H31A C31 H31B 107.9 . .
O2 C32 C33B 114(2) . .
O2 C32 C33A 94(2) . .
C33B C32 C33A 50(2) . .
C32 C33A C34A 101(2) . .
C32 C33B C34B 103(2) . .
C35 C34A C33A 100(2) . .
C35 C34B C33B 103(2) . .
O2 C35 C34B 113(2) . .
O2 C35 C34A 104(2) . .
C34B C35 C34A 38.3(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm1 O1 2.431(4) .
Sm1 N5 2.447(5) .
Sm1 N4 2.560(5) .
Sm1 cent(1) 2.578(12) .
Sm1 cent(2) 2.582(12) .
Sm1 C2 2.709(8) .
Sm1 C9 2.720(7) .
Sm1 C8 2.733(7) .
Sm1 C3 2.739(8) .
Sm1 C1 2.740(8) .
Sm1 C10 2.777(7) .
Sm1 C7 2.791(7) .
Sm1 C4 2.798(6) .
Sm1 C5 2.812(7) .
P1 O1 1.488(4) .
P1 N2 1.635(6) .
P1 N3 1.638(7) .
P1 N1 1.640(6) .
O2 C32 1.42(3) .
O2 C35 1.46(2) .
N1 C14 1.450(9) .
N1 C13 1.459(9) .
N2 C15 1.432(11) .
N2 C16 1.463(8) .
N3 C18 1.430(11) .
N3 C17 1.472(10) .
N4 C19 1.319(7) .
N4 C20 1.464(7) .
N5 C19 1.336(7) .
N5 C26 1.457(7) .
C1 C5 1.381(13) .
C1 C2 1.382(17) .
C1 H1A 1.0000 .
C2 C3 1.378(16) .
C2 H2A 1.0000 .
C3 C4 1.393(13) .
C3 H3A 1.0000 .
C4 C5 1.393(11) .
C4 H4A 1.0000 .
C5 C6 1.505(15) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 C8 1.381(12) .
C7 C11 1.399(11) .
C7 H7A 1.0000 .
C8 C9 1.362(11) .
C8 H8A 1.0000 .
C9 C10 1.416(11) .
C9 H9A 1.0000 .
C10 C11 1.378(11) .
C10 H10A 1.0000 .
C11 C12 1.485(11) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
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 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
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 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 C19 1.536(11) 2
C20 C25 1.531(8) .
C20 C21 1.536(8) .
C20 H20 1.0000 .
C21 C22 1.522(9) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 C23 1.528(10) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 C24 1.518(11) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 C25 1.513(8) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 C31 1.525(9) .
C26 C27 1.537(10) .
C26 H26 1.0000 .
C27 C28 1.528(10) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 C29 1.528(15) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 C30 1.509(15) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 C31 1.536(9) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 C33B 1.506(18) .
C32 C33A 1.537(19) .
C33A C34A 1.541(19) .
C33B C34B 1.557(18) .
C34A C35 1.533(18) .
C34B C35 1.503(17) .
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_4
N2 P1 O1 Sm1 126.8(9) .
N3 P1 O1 Sm1 7.9(11) .
N1 P1 O1 Sm1 -111.1(9) .
N5 Sm1 O1 P1 152.9(10) .
N4 Sm1 O1 P1 149.0(9) .
C2 Sm1 O1 P1 -75.8(11) .
C9 Sm1 O1 P1 59.1(10) .
C8 Sm1 O1 P1 58.1(10) .
C3 Sm1 O1 P1 -66.3(10) .
C1 Sm1 O1 P1 -108.9(10) .
C10 Sm1 O1 P1 30.8(9) .
C7 Sm1 O1 P1 26.9(10) .
C4 Sm1 O1 P1 -89.5(10) .
C5 Sm1 O1 P1 -114.2(10) .
O1 P1 N1 C14 -135.4(7) .
N2 P1 N1 C14 -12.9(9) .
N3 P1 N1 C14 102.7(8) .
O1 P1 N1 C13 56.1(7) .
N2 P1 N1 C13 178.6(6) .
N3 P1 N1 C13 -65.8(7) .
O1 P1 N2 C15 39.8(7) .
N3 P1 N2 C15 161.2(7) .
N1 P1 N2 C15 -83.8(7) .
O1 P1 N2 C16 -152.2(6) .
N3 P1 N2 C16 -30.8(7) .
N1 P1 N2 C16 84.2(7) .
O1 P1 N3 C18 50.7(8) .
N2 P1 N3 C18 -69.9(7) .
N1 P1 N3 C18 173.0(7) .
O1 P1 N3 C17 -145.4(7) .
N2 P1 N3 C17 93.9(8) .
N1 P1 N3 C17 -23.2(8) .
O1 Sm1 N4 C19 1.6(4) .
N5 Sm1 N4 C19 -3.3(3) .
C2 Sm1 N4 C19 -140.2(4) .
C9 Sm1 N4 C19 87.2(4) .
C8 Sm1 N4 C19 106.8(4) .
C3 Sm1 N4 C19 -136.2(4) .
C1 Sm1 N4 C19 -114.4(5) .
C10 Sm1 N4 C19 101.8(4) .
C7 Sm1 N4 C19 133.8(4) .
C4 Sm1 N4 C19 -102.0(4) .
C5 Sm1 N4 C19 -92.4(4) .
O1 Sm1 N4 C20 -176.0(6) .
N5 Sm1 N4 C20 179.1(7) .
C2 Sm1 N4 C20 42.2(7) .
C9 Sm1 N4 C20 -90.4(7) .
C8 Sm1 N4 C20 -70.8(7) .
C3 Sm1 N4 C20 46.1(7) .
C1 Sm1 N4 C20 68.0(7) .
C10 Sm1 N4 C20 -75.8(7) .
C7 Sm1 N4 C20 -43.8(7) .
C4 Sm1 N4 C20 80.4(7) .
C5 Sm1 N4 C20 90.0(7) .
O1 Sm1 N5 C19 -173.6(3) .
N4 Sm1 N5 C19 3.3(3) .
C2 Sm1 N5 C19 61.9(4) .
C9 Sm1 N5 C19 -90.6(4) .
C8 Sm1 N5 C19 -61.6(4) .
C3 Sm1 N5 C19 98.4(5) .
C1 Sm1 N5 C19 70.2(4) .
C10 Sm1 N5 C19 -106.1(4) .
C7 Sm1 N5 C19 -50.2(4) .
C4 Sm1 N5 C19 117.0(4) .
C5 Sm1 N5 C19 98.5(4) .
O1 Sm1 N5 C26 -4.6(6) .
N4 Sm1 N5 C26 172.3(7) .
C2 Sm1 N5 C26 -129.0(6) .
C9 Sm1 N5 C26 78.5(6) .
C8 Sm1 N5 C26 107.4(6) .
C3 Sm1 N5 C26 -92.6(7) .
C1 Sm1 N5 C26 -120.8(6) .
C10 Sm1 N5 C26 63.0(7) .
C7 Sm1 N5 C26 118.9(6) .
C4 Sm1 N5 C26 -74.0(6) .
C5 Sm1 N5 C26 -92.5(6) .
O1 Sm1 C1 C5 -11.1(8) .
N5 Sm1 C1 C5 80.1(6) .
N4 Sm1 C1 C5 129.3(7) .
C2 Sm1 C1 C5 -113.4(8) .
C9 Sm1 C1 C5 -158.6(6) .
C8 Sm1 C1 C5 -175.3(5) .
C3 Sm1 C1 C5 -76.2(6) .
C10 Sm1 C1 C5 -105.2(8) .
C7 Sm1 C1 C5 -150.8(6) .
C4 Sm1 C1 C5 -36.6(5) .
O1 Sm1 C1 C2 102.3(7) .
N5 Sm1 C1 C2 -166.5(6) .
N4 Sm1 C1 C2 -117.3(7) .
C9 Sm1 C1 C2 -45.3(9) .
C8 Sm1 C1 C2 -61.9(7) .
C3 Sm1 C1 C2 37.2(6) .
C10 Sm1 C1 C2 8.2(8) .
C7 Sm1 C1 C2 -37.4(7) .
C4 Sm1 C1 C2 76.8(6) .
C5 Sm1 C1 C2 113.4(8) .
C5 C1 C2 C3 1.0(10) .
Sm1 C1 C2 C3 -70.7(7) .
C5 C1 C2 Sm1 71.7(6) .
O1 Sm1 C2 C3 19.6(9) .
N5 Sm1 C2 C3 129.7(7) .
N4 Sm1 C2 C3 173.0(8) .
C9 Sm1 C2 C3 -88.7(7) .
C8 Sm1 C2 C3 -114.2(7) .
C1 Sm1 C2 C3 112.9(9) .
C10 Sm1 C2 C3 -61.6(8) .
C7 Sm1 C2 C3 -101.9(8) .
C4 Sm1 C2 C3 37.3(6) .
C5 Sm1 C2 C3 76.4(7) .
O1 Sm1 C2 C1 -93.3(7) .
N5 Sm1 C2 C1 16.8(7) .
N4 Sm1 C2 C1 60.1(6) .
C9 Sm1 C2 C1 158.3(5) .
C8 Sm1 C2 C1 132.9(6) .
C3 Sm1 C2 C1 -112.9(9) .
C10 Sm1 C2 C1 -174.5(6) .
C7 Sm1 C2 C1 145.1(6) .
C4 Sm1 C2 C1 -75.6(6) .
C5 Sm1 C2 C1 -36.5(5) .
C1 C2 C3 C4 -0.6(10) .
Sm1 C2 C3 C4 -71.3(6) .
C1 C2 C3 Sm1 70.7(6) .
O1 Sm1 C3 C2 -162.9(8) .
N5 Sm1 C3 C2 -76.1(9) .
N4 Sm1 C3 C2 -8.1(9) .
C9 Sm1 C3 C2 114.8(8) .
C8 Sm1 C3 C2 80.4(8) .
C1 Sm1 C3 C2 -37.3(7) .
C10 Sm1 C3 C2 125.2(8) .
C7 Sm1 C3 C2 77.7(8) .
C4 Sm1 C3 C2 -112.5(10) .
C5 Sm1 C3 C2 -76.3(8) .
O1 Sm1 C3 C4 -50.4(6) .
N5 Sm1 C3 C4 36.4(8) .
N4 Sm1 C3 C4 104.4(6) .
C2 Sm1 C3 C4 112.5(10) .
C9 Sm1 C3 C4 -132.7(5) .
C8 Sm1 C3 C4 -167.1(5) .
C1 Sm1 C3 C4 75.2(6) .
C10 Sm1 C3 C4 -122.3(6) .
C7 Sm1 C3 C4 -169.8(6) .
C5 Sm1 C3 C4 36.2(5) .
C2 C3 C4 C5 0.0(9) .
Sm1 C3 C4 C5 -68.7(5) .
C2 C3 C4 Sm1 68.8(6) .
O1 Sm1 C4 C5 -119.5(5) .
N5 Sm1 C4 C5 -41.2(6) .
N4 Sm1 C4 C5 20.2(6) .
C2 Sm1 C4 C5 76.7(7) .
C9 Sm1 C4 C5 -174.4(5) .
C8 Sm1 C4 C5 136.1(6) .
C3 Sm1 C4 C5 114.3(8) .
C1 Sm1 C4 C5 36.6(6) .
C10 Sm1 C4 C5 178.5(5) .
C7 Sm1 C4 C5 126.2(5) .
O1 Sm1 C4 C3 126.2(6) .
N5 Sm1 C4 C3 -155.5(6) .
N4 Sm1 C4 C3 -94.1(6) .
C2 Sm1 C4 C3 -37.5(7) .
C9 Sm1 C4 C3 71.4(7) .
C8 Sm1 C4 C3 21.8(8) .
C1 Sm1 C4 C3 -77.6(7) .
C10 Sm1 C4 C3 64.2(6) .
C7 Sm1 C4 C3 11.9(7) .
C5 Sm1 C4 C3 -114.3(8) .
C2 C1 C5 C4 -0.9(9) .
Sm1 C1 C5 C4 67.7(5) .
C2 C1 C5 C6 175.6(8) .
Sm1 C1 C5 C6 -115.7(8) .
C2 C1 C5 Sm1 -68.7(6) .
C3 C4 C5 C1 0.6(8) .
Sm1 C4 C5 C1 -66.1(5) .
C3 C4 C5 C6 -176.1(8) .
Sm1 C4 C5 C6 117.2(8) .
C3 C4 C5 Sm1 66.7(5) .
O1 Sm1 C5 C1 170.0(7) .
N5 Sm1 C5 C1 -102.7(7) .
N4 Sm1 C5 C1 -49.3(7) .
C2 Sm1 C5 C1 37.3(6) .
C9 Sm1 C5 C1 132.8(14) .
C8 Sm1 C5 C1 9.8(11) .
C3 Sm1 C5 C1 77.2(7) .
C10 Sm1 C5 C1 111.7(7) .
C7 Sm1 C5 C1 39.6(8) .
C4 Sm1 C5 C1 113.8(9) .
O1 Sm1 C5 C4 56.2(5) .
N5 Sm1 C5 C4 143.4(5) .
N4 Sm1 C5 C4 -163.1(5) .
C2 Sm1 C5 C4 -76.5(6) .
C9 Sm1 C5 C4 19.0(17) .
C8 Sm1 C5 C4 -104.0(8) .
C3 Sm1 C5 C4 -36.7(5) .
C1 Sm1 C5 C4 -113.8(9) .
C10 Sm1 C5 C4 -2.2(7) .
C7 Sm1 C5 C4 -74.2(6) .
O1 Sm1 C5 C6 -65.6(10) .
N5 Sm1 C5 C6 21.6(10) .
N4 Sm1 C5 C6 75.1(10) .
C2 Sm1 C5 C6 161.7(12) .
C9 Sm1 C5 C6 -102.8(16) .
C8 Sm1 C5 C6 134.2(10) .
C3 Sm1 C5 C6 -158.5(11) .
C1 Sm1 C5 C6 124.4(13) .
C10 Sm1 C5 C6 -123.9(10) .
C7 Sm1 C5 C6 164.0(9) .
C4 Sm1 C5 C6 -121.8(12) .
O1 Sm1 C7 C8 83.0(5) .
N5 Sm1 C7 C8 -24.1(6) .
N4 Sm1 C7 C8 -64.4(5) .
C2 Sm1 C7 C8 -156.2(6) .
C9 Sm1 C7 C8 37.1(5) .
C3 Sm1 C7 C8 175.2(5) .
C1 Sm1 C7 C8 -138.8(5) .
C10 Sm1 C7 C8 78.0(5) .
C4 Sm1 C7 C8 169.5(5) .
C5 Sm1 C7 C8 -157.9(5) .
O1 Sm1 C7 C11 -31.2(6) .
N5 Sm1 C7 C11 -138.2(5) .
N4 Sm1 C7 C11 -178.5(6) .
C2 Sm1 C7 C11 89.7(6) .
C9 Sm1 C7 C11 -77.0(6) .
C8 Sm1 C7 C11 -114.1(8) .
C3 Sm1 C7 C11 61.1(6) .
C1 Sm1 C7 C11 107.1(6) .
C10 Sm1 C7 C11 -36.2(5) .
C4 Sm1 C7 C11 55.3(6) .
C5 Sm1 C7 C11 88.0(6) .
C11 C7 C8 C9 -0.2(9) .
Sm1 C7 C8 C9 -69.5(5) .
C11 C7 C8 Sm1 69.3(6) .
O1 Sm1 C8 C9 2.1(6) .
N5 Sm1 C8 C9 -87.2(5) .
N4 Sm1 C8 C9 -136.5(5) .
C2 Sm1 C8 C9 138.9(6) .
C3 Sm1 C8 C9 107.4(6) .
C1 Sm1 C8 C9 166.8(5) .
C10 Sm1 C8 C9 37.9(5) .
C7 Sm1 C8 C9 113.0(7) .
C4 Sm1 C8 C9 95.2(7) .
C5 Sm1 C8 C9 160.7(6) .
O1 Sm1 C8 C7 -110.9(5) .
N5 Sm1 C8 C7 159.7(5) .
N4 Sm1 C8 C7 110.5(5) .
C2 Sm1 C8 C7 25.9(6) .
C9 Sm1 C8 C7 -113.0(7) .
C3 Sm1 C8 C7 -5.6(6) .
C1 Sm1 C8 C7 53.8(6) .
C10 Sm1 C8 C7 -75.1(5) .
C4 Sm1 C8 C7 -17.8(8) .
C5 Sm1 C8 C7 47.6(9) .
C7 C8 C9 C10 0.2(8) .
Sm1 C8 C9 C10 -71.3(5) .
C7 C8 C9 Sm1 71.5(5) .
O1 Sm1 C9 C8 -178.0(5) .
N5 Sm1 C9 C8 95.1(5) .
N4 Sm1 C9 C8 41.6(5) .
C2 Sm1 C9 C8 -55.1(7) .
C3 Sm1 C9 C8 -91.9(6) .
C1 Sm1 C9 C8 -27.0(10) .
C10 Sm1 C9 C8 -112.8(7) .
C7 Sm1 C9 C8 -37.1(5) .
C4 Sm1 C9 C8 -126.2(5) .
C5 Sm1 C9 C8 -140.5(13) .
O1 Sm1 C9 C10 -65.2(5) .
N5 Sm1 C9 C10 -152.1(5) .
N4 Sm1 C9 C10 154.4(5) .
C2 Sm1 C9 C10 57.8(7) .
C8 Sm1 C9 C10 112.8(7) .
C3 Sm1 C9 C10 21.0(6) .
C1 Sm1 C9 C10 85.8(8) .
C7 Sm1 C9 C10 75.8(5) .
C4 Sm1 C9 C10 -13.4(7) .
C5 Sm1 C9 C10 -27.7(16) .
C8 C9 C10 C11 -0.1(8) .
Sm1 C9 C10 C11 -70.5(5) .
C8 C9 C10 Sm1 70.5(5) .
O1 Sm1 C10 C11 -138.7(5) .
N5 Sm1 C10 C11 145.2(4) .
N4 Sm1 C10 C11 82.4(5) .
C2 Sm1 C10 C11 -24.5(6) .
C9 Sm1 C10 C11 112.7(7) .
C8 Sm1 C10 C11 76.0(5) .
C3 Sm1 C10 C11 -50.2(5) .
C1 Sm1 C10 C11 -28.8(7) .
C7 Sm1 C10 C11 36.7(5) .
C4 Sm1 C10 C11 -76.4(5) .
C5 Sm1 C10 C11 -75.2(6) .
O1 Sm1 C10 C9 108.6(5) .
N5 Sm1 C10 C9 32.4(5) .
N4 Sm1 C10 C9 -30.4(5) .
C2 Sm1 C10 C9 -137.2(5) .
C8 Sm1 C10 C9 -36.7(5) .
C3 Sm1 C10 C9 -162.9(5) .
C1 Sm1 C10 C9 -141.6(5) .
C7 Sm1 C10 C9 -76.0(5) .
C4 Sm1 C10 C9 170.9(5) .
C5 Sm1 C10 C9 172.0(5) .
C9 C10 C11 C7 -0.1(9) .
Sm1 C10 C11 C7 -67.4(6) .
C9 C10 C11 C12 -166.1(10) .
Sm1 C10 C11 C12 126.6(10) .
C9 C10 C11 Sm1 67.3(5) .
C8 C7 C11 C10 0.2(9) .
Sm1 C7 C11 C10 67.1(6) .
C8 C7 C11 C12 166.6(10) .
Sm1 C7 C11 C12 -126.4(10) .
C8 C7 C11 Sm1 -66.9(5) .
O1 Sm1 C11 C10 39.0(5) .
N5 Sm1 C11 C10 -51.6(6) .
N4 Sm1 C11 C10 -112.5(5) .
C2 Sm1 C11 C10 157.5(5) .
C9 Sm1 C11 C10 -38.2(5) .
C8 Sm1 C11 C10 -77.6(5) .
C3 Sm1 C11 C10 129.0(5) .
C1 Sm1 C11 C10 160.7(5) .
C7 Sm1 C11 C10 -114.1(8) .
C4 Sm1 C11 C10 112.1(5) .
C5 Sm1 C11 C10 129.4(5) .
O1 Sm1 C11 C7 153.1(5) .
N5 Sm1 C11 C7 62.5(7) .
N4 Sm1 C11 C7 1.6(6) .
C2 Sm1 C11 C7 -88.4(6) .
C9 Sm1 C11 C7 75.9(6) .
C8 Sm1 C11 C7 36.5(5) .
C3 Sm1 C11 C7 -116.9(6) .
C1 Sm1 C11 C7 -85.2(6) .
C10 Sm1 C11 C7 114.1(8) .
C4 Sm1 C11 C7 -133.8(6) .
C5 Sm1 C11 C7 -116.4(6) .
O1 Sm1 C11 C12 -85.3(9) .
N5 Sm1 C11 C12 -175.9(8) .
N4 Sm1 C11 C12 123.2(9) .
C2 Sm1 C11 C12 33.2(10) .
C9 Sm1 C11 C12 -162.5(10) .
C8 Sm1 C11 C12 158.1(11) .
C3 Sm1 C11 C12 4.7(9) .
C1 Sm1 C11 C12 36.4(10) .
C10 Sm1 C11 C12 -124.3(11) .
C7 Sm1 C11 C12 121.6(12) .
C4 Sm1 C11 C12 -12.2(10) .
C5 Sm1 C11 C12 5.1(10) .
C20 N4 C19 N5 -176.2(5) .
Sm1 N4 C19 N5 5.4(5) .
C20 N4 C19 C19 5.0(8) 2
Sm1 N4 C19 C19 -173.5(4) 2
C20 N4 C19 Sm1 178.5(5) .
C26 N5 C19 N4 -177.5(5) .
Sm1 N5 C19 N4 -5.7(5) .
C26 N5 C19 C19 1.4(8) 2
Sm1 N5 C19 C19 173.2(4) 2
C26 N5 C19 Sm1 -171.8(6) .
O1 Sm1 C19 N4 -178.9(3) .
N5 Sm1 C19 N4 174.1(5) .
C2 Sm1 C19 N4 43.5(4) .
C9 Sm1 C19 N4 -94.8(4) .
C8 Sm1 C19 N4 -67.9(4) .
C3 Sm1 C19 N4 61.1(5) .
C1 Sm1 C19 N4 62.7(4) .
C10 Sm1 C19 N4 -95.4(4) .
C7 Sm1 C19 N4 -47.7(4) .
C4 Sm1 C19 N4 96.3(4) .
C5 Sm1 C19 N4 90.5(4) .
O1 Sm1 C19 N5 7.0(4) .
N4 Sm1 C19 N5 -174.1(5) .
C2 Sm1 C19 N5 -130.7(4) .
C9 Sm1 C19 N5 91.1(4) .
C8 Sm1 C19 N5 118.0(4) .
C3 Sm1 C19 N5 -113.0(5) .
C1 Sm1 C19 N5 -111.5(4) .
C10 Sm1 C19 N5 90.4(4) .
C7 Sm1 C19 N5 138.2(4) .
C4 Sm1 C19 N5 -77.9(4) .
C5 Sm1 C19 N5 -83.6(4) .
O1 Sm1 C19 C19 -58.4(18) 2
N5 Sm1 C19 C19 -65.4(19) 2
N4 Sm1 C19 C19 120.5(18) 2
C2 Sm1 C19 C19 163.9(18) 2
C9 Sm1 C19 C19 25.7(18) 2
C8 Sm1 C19 C19 52.6(18) 2
C3 Sm1 C19 C19 -178(100) 2
C1 Sm1 C19 C19 -176.9(18) 2
C10 Sm1 C19 C19 25.1(19) 2
C7 Sm1 C19 C19 72.8(18) 2
C4 Sm1 C19 C19 -143.2(17) 2
C5 Sm1 C19 C19 -149.0(18) 2
C19 N4 C20 C25 120.1(6) .
Sm1 N4 C20 C25 -62.7(8) .
C19 N4 C20 C21 -117.7(6) .
Sm1 N4 C20 C21 59.5(8) .
N4 C20 C21 C22 179.5(5) .
C25 C20 C21 C22 -56.7(7) .
C20 C21 C22 C23 58.0(8) .
C21 C22 C23 C24 -55.9(8) .
C22 C23 C24 C25 55.7(8) .
C23 C24 C25 C20 -57.4(7) .
N4 C20 C25 C24 -178.5(5) .
C21 C20 C25 C24 56.3(7) .
C19 N5 C26 C31 121.2(6) .
Sm1 N5 C26 C31 -46.0(8) .
C19 N5 C26 C27 -117.5(6) .
Sm1 N5 C26 C27 75.3(8) .
N5 C26 C27 C28 -176.6(7) .
C31 C26 C27 C28 -54.9(8) .
C26 C27 C28 C29 55.7(10) .
C27 C28 C29 C30 -55.3(10) .
C28 C29 C30 C31 55.1(10) .
N5 C26 C31 C30 177.7(6) .
C27 C26 C31 C30 55.6(8) .
C29 C30 C31 C26 -56.7(9) .
C35 O2 C32 C33B -9(3) .
C35 O2 C32 C33A -57(3) .
O2 C32 C33A C34A 54(3) .
C33B C32 C33A C34A -64(3) .
O2 C32 C33B C34B 15(3) .
C33A C32 C33B C34B 90(3) .
C32 C33A C34A C35 -32(4) .
C32 C33B C34B C35 -14(3) .
C32 O2 C35 C34B -1(3) .
C32 O2 C35 C34A 38(3) .
C33B C34B C35 O2 10(3) .
C33B C34B C35 C34A -73(3) .
C33A C34A C35 O2 -2(3) .
C33A C34A C35 C34B 108(4) .
