#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:22:20 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179787 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/83/7008320.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_7008320
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         'C39 H56 Cl N2 Sm'
_chemical_formula_sum            'C39 H56 Cl N2 Sm'
_chemical_formula_weight         738.66
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.1520(10)
_cell_angle_beta                 97.11
_cell_angle_gamma                106.8410(10)
_cell_formula_units_Z            2
_cell_length_a                   10.6492(4)
_cell_length_b                   12.0177(5)
_cell_length_c                   15.7839(6)
_cell_measurement_reflns_used    2678
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.40
_cell_measurement_theta_min      2.20
_cell_volume                     1833.02(13)
_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      173(2)
_diffrn_measured_fraction_theta_full 0.866
_diffrn_measured_fraction_theta_max 0.866
_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  0.0362
_diffrn_reflns_av_sigmaI/netI    0.0553
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9258
_diffrn_reflns_theta_full        25.40
_diffrn_reflns_theta_max         25.40
_diffrn_reflns_theta_min         1.85
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.702
_exptl_absorpt_correction_T_max  0.7843
_exptl_absorpt_correction_T_min  0.6292
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             766
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.956
_refine_diff_density_min         -1.722
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     402
_refine_ls_number_reflns         5844
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0332
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0477P)²+1.0160P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0859
_refine_ls_wR_factor_ref         0.0880
_reflns_number_gt                5444
_reflns_number_total             5844
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b501437a.txt
_cod_data_source_block           NACSmCpCl
_cod_original_cell_volume        1832.99(12)
_cod_database_code               7008320
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.804631(15) 0.787619(14) 0.738804(10) 0.01766(9) Uani 1 1 d . . .
N1 N 0.6977(3) 0.7481(3) 0.8571(2) 0.0219(6) Uani 1 1 d . . .
N2 N 0.7512(3) 0.9699(3) 0.78006(19) 0.0194(6) Uani 1 1 d . . .
C1 C 0.7568(5) 0.8237(4) 1.0234(3) 0.0339(9) Uani 1 1 d . . .
H1A H 0.7570 0.7411 1.0198 0.051 Uiso 1 1 calc R . .
H1B H 0.6777 0.8351 1.0451 0.051 Uiso 1 1 calc R . .
H1C H 0.8382 0.8830 1.0648 0.051 Uiso 1 1 calc R . .
C2 C 0.7530(4) 0.8419(3) 0.9312(3) 0.0247(8) Uani 1 1 d . . .
C3 C 0.8095(4) 0.9647(3) 0.9326(3) 0.0252(8) Uani 1 1 d . . .
H3A H 0.8676 1.0161 0.9877 0.030 Uiso 1 1 calc R . .
C4 C 0.7955(3) 1.0248(3) 0.8676(2) 0.0215(8) Uani 1 1 d . . .
C5 C 0.8343(4) 1.1620(3) 0.9041(3) 0.0321(9) Uani 1 1 d . . .
H5A H 0.7664 1.1891 0.8755 0.048 Uiso 1 1 calc R . .
H5B H 0.9216 1.2007 0.8915 0.048 Uiso 1 1 calc R . .
H5C H 0.8400 1.1848 0.9688 0.048 Uiso 1 1 calc R . .
C6 C 0.6212(4) 0.6327(3) 0.8654(2) 0.0231(8) Uani 1 1 d . A .
C7 C 0.6821(4) 0.5470(4) 0.8755(3) 0.0360(10) Uani 1 1 d . . .
C8 C 0.6050(4) 0.4350(3) 0.8810(3) 0.0332(9) Uani 1 1 d . A .
H8A H 0.6469 0.3771 0.8883 0.040 Uiso 1 1 calc R . .
C9 C 0.4693(4) 0.4064(4) 0.8762(3) 0.0384(10) Uani 1 1 d . . .
H9A H 0.4175 0.3293 0.8797 0.046 Uiso 1 1 calc R A .
C10 C 0.4087(4) 0.4917(4) 0.8660(3) 0.0367(10) Uani 1 1 d . A .
H10A H 0.3150 0.4724 0.8638 0.044 Uiso 1 1 calc R . .
C11 C 0.4817(4) 0.6047(3) 0.8590(2) 0.0242(8) Uani 1 1 d . . .
C12 C 0.8215(8) 0.5581(7) 0.8476(6) 0.0317(18) Uiso 0.50 1 d P A 1
H12B H 0.8253 0.5966 0.7981 0.038 Uiso 0.50 1 calc PR A 1
C13 C 0.9284(9) 0.6443(8) 0.9276(6) 0.042(2) Uiso 0.50 1 d P A 1
H13D H 1.0173 0.6501 0.9146 0.063 Uiso 0.50 1 calc PR A 1
H13E H 0.9187 0.6137 0.9794 0.063 Uiso 0.50 1 calc PR A 1
H13F H 0.9185 0.7250 0.9408 0.063 Uiso 0.50 1 calc PR A 1
C14 C 0.8508(10) 0.4414(9) 0.8170(7) 0.041(2) Uiso 0.50 1 d P A 1
H14D H 0.9347 0.4574 0.7953 0.061 Uiso 0.50 1 calc PR A 1
H14E H 0.7772 0.3830 0.7687 0.061 Uiso 0.50 1 calc PR A 1
H14F H 0.8598 0.4076 0.8672 0.061 Uiso 0.50 1 calc PR A 1
C12A C 0.8382(7) 0.5846(7) 0.9056(5) 0.0210(15) Uiso 0.50 1 d P A 2
H12A H 0.8778 0.6748 0.9188 0.025 Uiso 0.50 1 calc PR A 2
C13A C 0.8922(9) 0.5485(9) 0.9852(6) 0.042(2) Uiso 0.50 1 d P A 2
H13A H 0.9905 0.5756 0.9962 0.063 Uiso 0.50 1 calc PR A 2
H13B H 0.8571 0.4599 0.9723 0.063 Uiso 0.50 1 calc PR A 2
H13C H 0.8639 0.5869 1.0383 0.063 Uiso 0.50 1 calc PR A 2
C14A C 0.8838(9) 0.5234(8) 0.8227(6) 0.0359(19) Uiso 0.50 1 d P A 2
H14A H 0.9816 0.5448 0.8360 0.054 Uiso 0.50 1 calc PR A 2
H14B H 0.8565 0.5517 0.7725 0.054 Uiso 0.50 1 calc PR A 2
H14C H 0.8421 0.4349 0.8070 0.054 Uiso 0.50 1 calc PR A 2
C15 C 0.4094(4) 0.6931(4) 0.8447(3) 0.0309(9) Uani 1 1 d . A .
H15A H 0.4676 0.7514 0.8185 0.037 Uiso 1 1 calc R . .
C16 C 0.3918(6) 0.7672(5) 0.9323(4) 0.0623(15) Uani 1 1 d . . .
H16A H 0.4798 0.8216 0.9684 0.093 Uiso 1 1 calc R A .
H16B H 0.3488 0.7123 0.9650 0.093 Uiso 1 1 calc R . .
H16C H 0.3355 0.8154 0.9203 0.093 Uiso 1 1 calc R . .
C17 C 0.2742(4) 0.6299(5) 0.7783(4) 0.0469(12) Uani 1 1 d . . .
H17A H 0.2393 0.6913 0.7635 0.070 Uiso 1 1 calc R A .
H17B H 0.2104 0.5800 0.8052 0.070 Uiso 1 1 calc R . .
H17C H 0.2864 0.5778 0.7237 0.070 Uiso 1 1 calc R . .
C18 C 0.7286(3) 1.0414(3) 0.7223(2) 0.0198(7) Uani 1 1 d . . .
C19 C 0.5955(4) 1.0365(3) 0.6930(2) 0.0246(8) Uani 1 1 d . . .
C20 C 0.5752(4) 1.1016(4) 0.6338(3) 0.0311(9) Uani 1 1 d . . .
H20A H 0.4869 1.1006 0.6138 0.037 Uiso 1 1 calc R . .
C21 C 0.6798(4) 1.1678(4) 0.6034(3) 0.0332(9) Uani 1 1 d . . .
H21A H 0.6626 1.2101 0.5622 0.040 Uiso 1 1 calc R . .
C22 C 0.8093(4) 1.1723(3) 0.6327(3) 0.0293(9) Uani 1 1 d . . .
H22A H 0.8807 1.2179 0.6115 0.035 Uiso 1 1 calc R . .
C23 C 0.8366(4) 1.1102(3) 0.6935(2) 0.0236(8) Uani 1 1 d . . .
C24 C 0.4798(4) 0.9667(4) 0.7272(3) 0.0280(8) Uani 1 1 d . . .
H24A H 0.4991 0.8932 0.7359 0.034 Uiso 1 1 calc R . .
C25 C 0.4692(5) 1.0409(4) 0.8181(3) 0.0433(11) Uani 1 1 d . . .
H25A H 0.5503 1.0572 0.8625 0.065 Uiso 1 1 calc R . .
H25B H 0.3906 0.9948 0.8365 0.065 Uiso 1 1 calc R . .
H25C H 0.4597 1.1181 0.8136 0.065 Uiso 1 1 calc R . .
C26 C 0.3441(4) 0.9219(4) 0.6622(3) 0.0399(11) Uani 1 1 d . . .
H26A H 0.3524 0.8787 0.6030 0.060 Uiso 1 1 calc R . .
H26B H 0.3161 0.9917 0.6583 0.060 Uiso 1 1 calc R . .
H26C H 0.2771 0.8667 0.6836 0.060 Uiso 1 1 calc R . .
C27 C 0.9811(4) 1.1178(4) 0.7243(3) 0.0289(9) Uani 1 1 d . . .
H27A H 0.9845 1.0861 0.7772 0.035 Uiso 1 1 calc R . .
C28 C 1.0791(5) 1.2496(4) 0.7539(4) 0.0495(12) Uani 1 1 d . . .
H28A H 1.0493 1.2999 0.8006 0.074 Uiso 1 1 calc R . .
H28B H 1.0810 1.2819 0.7026 0.074 Uiso 1 1 calc R . .
H28C H 1.1692 1.2507 0.7774 0.074 Uiso 1 1 calc R . .
C29 C 1.0264(4) 1.0380(4) 0.6520(3) 0.0418(11) Uani 1 1 d . . .
H29A H 0.9661 0.9537 0.6358 0.063 Uiso 1 1 calc R . .
H29B H 1.1181 1.0419 0.6745 0.063 Uiso 1 1 calc R . .
H29C H 1.0243 1.0671 0.5992 0.063 Uiso 1 1 calc R . .
C30 C 0.6085(4) 0.6608(3) 0.5931(2) 0.0264(8) Uani 1 1 d . . .
C31 C 0.7081(4) 0.7336(3) 0.5599(2) 0.0281(8) Uani 1 1 d . . .
C32 C 0.8199(4) 0.6904(3) 0.5647(2) 0.0257(8) Uani 1 1 d . . .
C33 C 0.7861(4) 0.5903(3) 0.6002(2) 0.0249(8) Uani 1 1 d . . .
C34 C 0.6555(4) 0.5714(3) 0.6179(2) 0.0268(8) Uani 1 1 d . . .
C35 C 0.4684(4) 0.6659(4) 0.5935(3) 0.0409(11) Uani 1 1 d . . .
H35A H 0.4029 0.5907 0.5524 0.061 Uiso 1 1 calc R . .
H35B H 0.4600 0.7356 0.5744 0.061 Uiso 1 1 calc R . .
H35C H 0.4514 0.6748 0.6540 0.061 Uiso 1 1 calc R . .
C36 C 0.6938(5) 0.8283(4) 0.5147(3) 0.0387(10) Uani 1 1 d . . .
H36A H 0.6653 0.7903 0.4499 0.058 Uiso 1 1 calc R . .
H36B H 0.7803 0.8936 0.5282 0.058 Uiso 1 1 calc R . .
H36C H 0.6267 0.8622 0.5367 0.058 Uiso 1 1 calc R . .
C37 C 0.9428(5) 0.7279(4) 0.5270(3) 0.0387(10) Uani 1 1 d . . .
H37A H 0.9413 0.6604 0.4768 0.058 Uiso 1 1 calc R . .
H37B H 1.0231 0.7492 0.5735 0.058 Uiso 1 1 calc R . .
H37C H 0.9443 0.7986 0.5062 0.058 Uiso 1 1 calc R . .
C38 C 0.8719(4) 0.5105(4) 0.6051(3) 0.0349(9) Uani 1 1 d . . .
H38A H 0.8763 0.4684 0.5445 0.052 Uiso 1 1 calc R . .
H38C H 0.8324 0.4504 0.6349 0.052 Uiso 1 1 calc R . .
H38D H 0.9626 0.5609 0.6389 0.052 Uiso 1 1 calc R . .
C39 C 0.5706(4) 0.4662(4) 0.6443(3) 0.0342(9) Uani 1 1 d . . .
H39C H 0.4996 0.4114 0.5930 0.051 Uiso 1 1 calc R . .
H39D H 0.5301 0.4972 0.6934 0.051 Uiso 1 1 calc R . .
H39A H 0.6270 0.4217 0.6637 0.051 Uiso 1 1 calc R . .
Cl1 Cl 1.06094(9) 0.84318(10) 0.80032(7) 0.0364(2) Uani 1 1 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'
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'
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
N1 Sm1 N2 82.20(10) . . ?
N1 Sm1 Cl1 105.93(7) . . ?
N2 Sm1 Cl1 107.42(7) . . ?
N1 Sm1 C30 102.60(11) . . ?
N2 Sm1 C30 99.83(11) . . ?
Cl1 Sm1 C30 142.65(8) . . ?
N1 Sm1 C34 94.76(11) . . ?
N2 Sm1 C34 128.56(11) . . ?
Cl1 Sm1 C34 122.46(9) . . ?
C30 Sm1 C34 30.56(12) . . ?
N1 Sm1 C31 131.97(11) . . ?
N2 Sm1 C31 95.57(11) . . ?
Cl1 Sm1 C31 120.14(9) . . ?
C30 Sm1 C31 30.17(12) . . ?
C34 Sm1 C31 50.16(12) . . ?
N1 Sm1 C33 117.17(11) . . ?
N2 Sm1 C33 145.16(11) . . ?
Cl1 Sm1 C33 95.20(8) . . ?
C30 Sm1 C33 49.77(11) . . ?
C34 Sm1 C33 30.11(11) . . ?
C31 Sm1 C33 49.71(11) . . ?
N1 Sm1 C32 144.49(11) . . ?
N2 Sm1 C32 120.08(10) . . ?
Cl1 Sm1 C32 93.81(8) . . ?
C30 Sm1 C32 49.80(11) . . ?
C34 Sm1 C32 49.86(12) . . ?
C31 Sm1 C32 30.25(11) . . ?
C33 Sm1 C32 29.91(11) . . ?
C2 N1 C6 118.5(3) . . ?
C2 N1 Sm1 109.9(2) . . ?
C6 N1 Sm1 128.3(2) . . ?
C4 N2 C18 118.9(3) . . ?
C4 N2 Sm1 110.3(2) . . ?
C18 N2 Sm1 126.2(2) . . ?
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 124.7(3) . . ?
N1 C2 C1 121.2(3) . . ?
C3 C2 C1 114.1(3) . . ?
C4 C3 C2 132.0(4) . . ?
C4 C3 H3A 114.0 . . ?
C2 C3 H3A 114.0 . . ?
N2 C4 C3 124.9(3) . . ?
N2 C4 C5 120.2(3) . . ?
C3 C4 C5 114.8(3) . . ?
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 120.1(3) . . ?
C7 C6 N1 121.0(3) . . ?
C11 C6 N1 118.8(3) . . ?
C8 C7 C6 119.7(4) . . ?
C8 C7 C12A 117.3(4) . . ?
C6 C7 C12A 121.1(4) . . ?
C8 C7 C12 118.2(4) . . ?
C6 C7 C12 118.8(4) . . ?
C12A C7 C12 32.1(3) . . ?
C9 C8 C7 121.2(4) . . ?
C9 C8 H8A 119.4 . . ?
C7 C8 H8A 119.4 . . ?
C8 C9 C10 119.2(4) . . ?
C8 C9 H9A 120.4 . . ?
C10 C9 H9A 120.4 . . ?
C9 C10 C11 121.7(4) . . ?
C9 C10 H10A 119.1 . . ?
C11 C10 H10A 119.1 . . ?
C10 C11 C6 118.1(3) . . ?
C10 C11 C15 119.6(3) . . ?
C6 C11 C15 122.3(3) . . ?
C14 C12 C13 109.6(7) . . ?
C14 C12 C7 116.3(7) . . ?
C13 C12 C7 106.6(7) . . ?
C14 C12 H12B 108.0 . . ?
C13 C12 H12B 108.0 . . ?
C7 C12 H12B 108.0 . . ?
C13A C12A C14A 108.8(6) . . ?
C13A C12A C7 117.6(6) . . ?
C14A C12A C7 104.7(6) . . ?
C13A C12A H12A 108.5 . . ?
C14A C12A H12A 108.5 . . ?
C7 C12A H12A 108.5 . . ?
C12A C13A H13A 109.5 . . ?
C12A C13A H13B 109.5 . . ?
H13A C13A H13B 109.5 . . ?
C12A C13A H13C 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
C12A C14A H14A 109.5 . . ?
C12A C14A H14B 109.5 . . ?
H14A C14A H14B 109.5 . . ?
C12A C14A H14C 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C16 C15 C11 111.6(4) . . ?
C16 C15 C17 110.6(4) . . ?
C11 C15 C17 112.7(3) . . ?
C16 C15 H15A 107.2 . . ?
C11 C15 H15A 107.2 . . ?
C17 C15 H15A 107.2 . . ?
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 . . ?
C23 C18 C19 121.4(3) . . ?
C23 C18 N2 120.1(3) . . ?
C19 C18 N2 118.5(3) . . ?
C20 C19 C18 117.5(3) . . ?
C20 C19 C24 121.2(3) . . ?
C18 C19 C24 121.3(3) . . ?
C21 C20 C19 121.9(4) . . ?
C21 C20 H20A 119.0 . . ?
C19 C20 H20A 119.0 . . ?
C22 C21 C20 120.1(4) . . ?
C22 C21 H21A 120.0 . . ?
C20 C21 H21A 120.0 . . ?
C21 C22 C23 120.7(4) . . ?
C21 C22 H22A 119.6 . . ?
C23 C22 H22A 119.6 . . ?
C22 C23 C18 118.4(3) . . ?
C22 C23 C27 119.0(3) . . ?
C18 C23 C27 122.6(3) . . ?
C19 C24 C25 111.8(3) . . ?
C19 C24 C26 113.7(3) . . ?
C25 C24 C26 109.4(3) . . ?
C19 C24 H24A 107.2 . . ?
C25 C24 H24A 107.2 . . ?
C26 C24 H24A 107.2 . . ?
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(3) . . ?
C23 C27 C28 112.3(3) . . ?
C29 C27 C28 110.1(3) . . ?
C23 C27 H27A 107.6 . . ?
C29 C27 H27A 107.6 . . ?
C28 C27 H27A 107.6 . . ?
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 C34 108.9(3) . . ?
C31 C30 C35 126.3(4) . . ?
C34 C30 C35 124.4(4) . . ?
C31 C30 Sm1 76.5(2) . . ?
C34 C30 Sm1 75.6(2) . . ?
C35 C30 Sm1 119.5(2) . . ?
C30 C31 C32 107.6(3) . . ?
C30 C31 C36 126.8(4) . . ?
C32 C31 C36 125.1(4) . . ?
C30 C31 Sm1 73.3(2) . . ?
C32 C31 Sm1 75.9(2) . . ?
C36 C31 Sm1 123.3(3) . . ?
C33 C32 C31 107.6(3) . . ?
C33 C32 C37 124.1(3) . . ?
C31 C32 C37 127.6(4) . . ?
C33 C32 Sm1 74.7(2) . . ?
C31 C32 Sm1 73.9(2) . . ?
C37 C32 Sm1 124.3(3) . . ?
C34 C33 C32 108.6(3) . . ?
C34 C33 C38 127.5(4) . . ?
C32 C33 C38 123.4(3) . . ?
C34 C33 Sm1 73.6(2) . . ?
C32 C33 Sm1 75.4(2) . . ?
C38 C33 Sm1 123.3(3) . . ?
C33 C34 C30 107.2(3) . . ?
C33 C34 C39 127.6(4) . . ?
C30 C34 C39 124.6(4) . . ?
C33 C34 Sm1 76.3(2) . . ?
C30 C34 Sm1 73.8(2) . . ?
C39 C34 Sm1 122.6(2) . . ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C30 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
C33 C38 H38D 109.5 . . ?
H38A C38 H38D 109.5 . . ?
H38C C38 H38D 109.5 . . ?
C34 C39 H39C 109.5 . . ?
C34 C39 H39D 109.5 . . ?
H39C C39 H39D 109.5 . . ?
C34 C39 H39A 109.5 . . ?
H39C C39 H39A 109.5 . . ?
H39D C39 H39A 109.5 . . ?
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 N1 2.378(3) . ?
Sm1 N2 2.380(3) . ?
Sm1 Cl1 2.6095(9) . ?
Sm1 C30 2.688(4) . ?
Sm1 C34 2.711(4) . ?
Sm1 C31 2.729(4) . ?
Sm1 C33 2.745(4) . ?
Sm1 C32 2.755(4) . ?
N1 C2 1.337(5) . ?
N1 C6 1.437(4) . ?
N2 C4 1.334(5) . ?
N2 C18 1.441(4) . ?
C1 C2 1.521(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.417(5) . ?
C3 C4 1.409(5) . ?
C3 H3A 0.9500 . ?
C4 C5 1.518(5) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.397(5) . ?
C6 C11 1.410(5) . ?
C7 C8 1.388(5) . ?
C7 C12A 1.567(8) . ?
C7 C12 1.578(9) . ?
C8 C9 1.373(6) . ?
C8 H8A 0.9500 . ?
C9 C10 1.389(6) . ?
C9 H9A 0.9500 . ?
C10 C11 1.395(5) . ?
C10 H10A 0.9500 . ?
C11 C15 1.522(5) . ?
C12 C14 1.503(13) . ?
C12 C13 1.512(12) . ?
C12 H12B 1.0000 . ?
C13 H13D 0.9800 . ?
C13 H13E 0.9800 . ?
C13 H13F 0.9800 . ?
C14 H14D 0.9800 . ?
C14 H14E 0.9800 . ?
C14 H14F 0.9800 . ?
C12A C13A 1.527(11) . ?
C12A C14A 1.543(11) . ?
C12A H12A 1.0000 . ?
C13A H13A 0.9800 . ?
C13A H13B 0.9800 . ?
C13A H13C 0.9800 . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C15 C16 1.516(6) . ?
C15 C17 1.534(6) . ?
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 C23 1.406(5) . ?
C18 C19 1.415(5) . ?
C19 C20 1.391(5) . ?
C19 C24 1.517(5) . ?
C20 C21 1.382(6) . ?
C20 H20A 0.9500 . ?
C21 C22 1.379(6) . ?
C21 H21A 0.9500 . ?
C22 C23 1.403(5) . ?
C22 H22A 0.9500 . ?
C23 C27 1.525(5) . ?
C24 C25 1.529(6) . ?
C24 C26 1.530(5) . ?
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 1.525(6) . ?
C27 C28 1.541(6) . ?
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 1.410(6) . ?
C30 C34 1.423(6) . ?
C30 C35 1.512(5) . ?
C31 C32 1.431(5) . ?
C31 C36 1.516(5) . ?
C32 C33 1.420(5) . ?
C32 C37 1.501(6) . ?
C33 C34 1.418(5) . ?
C33 C38 1.512(5) . ?
C34 C39 1.510(5) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38C 0.9800 . ?
C38 H38D 0.9800 . ?
C39 H39C 0.9800 . ?
C39 H39D 0.9800 . ?
C39 H39A 0.9800 . ?
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 N1 C2 -52.8(2) . . . . ?
Cl1 Sm1 N1 C2 53.1(2) . . . . ?
C30 Sm1 N1 C2 -151.2(2) . . . . ?
C34 Sm1 N1 C2 178.9(2) . . . . ?
C31 Sm1 N1 C2 -143.3(2) . . . . ?
C33 Sm1 N1 C2 157.8(2) . . . . ?
C32 Sm1 N1 C2 174.4(2) . . . . ?
N2 Sm1 N1 C6 148.3(3) . . . . ?
Cl1 Sm1 N1 C6 -105.8(3) . . . . ?
C30 Sm1 N1 C6 49.9(3) . . . . ?
C34 Sm1 N1 C6 20.0(3) . . . . ?
C31 Sm1 N1 C6 57.8(3) . . . . ?
C33 Sm1 N1 C6 -1.1(3) . . . . ?
C32 Sm1 N1 C6 15.5(4) . . . . ?
N1 Sm1 N2 C4 52.2(2) . . . . ?
Cl1 Sm1 N2 C4 -52.1(2) . . . . ?
C30 Sm1 N2 C4 153.7(2) . . . . ?
C34 Sm1 N2 C4 142.1(2) . . . . ?
C31 Sm1 N2 C4 -176.1(2) . . . . ?
C33 Sm1 N2 C4 179.8(2) . . . . ?
C32 Sm1 N2 C4 -157.3(2) . . . . ?
N1 Sm1 N2 C18 -152.6(3) . . . . ?
Cl1 Sm1 N2 C18 103.1(2) . . . . ?
C30 Sm1 N2 C18 -51.1(3) . . . . ?
C34 Sm1 N2 C18 -62.7(3) . . . . ?
C31 Sm1 N2 C18 -20.9(3) . . . . ?
C33 Sm1 N2 C18 -25.0(3) . . . . ?
C32 Sm1 N2 C18 -2.1(3) . . . . ?
C6 N1 C2 C3 -167.9(3) . . . . ?
Sm1 N1 C2 C3 30.8(4) . . . . ?
C6 N1 C2 C1 10.6(5) . . . . ?
Sm1 N1 C2 C1 -150.6(3) . . . . ?
N1 C2 C3 C4 18.1(6) . . . . ?
C1 C2 C3 C4 -160.6(4) . . . . ?
C18 N2 C4 C3 173.5(3) . . . . ?
Sm1 N2 C4 C3 -29.2(4) . . . . ?
C18 N2 C4 C5 -6.0(5) . . . . ?
Sm1 N2 C4 C5 151.3(3) . . . . ?
C2 C3 C4 N2 -19.1(6) . . . . ?
C2 C3 C4 C5 160.4(4) . . . . ?
C2 N1 C6 C7 -91.0(4) . . . . ?
Sm1 N1 C6 C7 66.3(5) . . . . ?
C2 N1 C6 C11 91.9(4) . . . . ?
Sm1 N1 C6 C11 -110.8(3) . . . . ?
C11 C6 C7 C8 -1.3(6) . . . . ?
N1 C6 C7 C8 -178.3(4) . . . . ?
C11 C6 C7 C12A -165.2(5) . . . . ?
N1 C6 C7 C12A 17.8(7) . . . . ?
C11 C6 C7 C12 157.8(5) . . . . ?
N1 C6 C7 C12 -19.3(7) . . . . ?
C6 C7 C8 C9 0.4(7) . . . . ?
C12A C7 C8 C9 164.9(5) . . . . ?
C12 C7 C8 C9 -158.8(5) . . . . ?
C7 C8 C9 C10 -0.3(7) . . . . ?
C8 C9 C10 C11 1.2(7) . . . . ?
C9 C10 C11 C6 -2.0(6) . . . . ?
C9 C10 C11 C15 177.9(4) . . . . ?
C7 C6 C11 C10 2.1(6) . . . . ?
N1 C6 C11 C10 179.2(3) . . . . ?
C7 C6 C11 C15 -177.9(4) . . . . ?
N1 C6 C11 C15 -0.8(5) . . . . ?
C8 C7 C12 C14 8.1(10) . . . . ?
C6 C7 C12 C14 -151.3(7) . . . . ?
C12A C7 C12 C14 105.3(11) . . . . ?
C8 C7 C12 C13 -114.5(6) . . . . ?
C6 C7 C12 C13 86.2(7) . . . . ?
C12A C7 C12 C13 -17.3(7) . . . . ?
C8 C7 C12A C13A -36.7(8) . . . . ?
C6 C7 C12A C13A 127.5(6) . . . . ?
C12 C7 C12A C13A -136.9(11) . . . . ?
C8 C7 C12A C14A 84.1(7) . . . . ?
C6 C7 C12A C14A -111.6(6) . . . . ?
C12 C7 C12A C14A -16.0(7) . . . . ?
C10 C11 C15 C16 84.2(5) . . . . ?
C6 C11 C15 C16 -95.8(5) . . . . ?
C10 C11 C15 C17 -41.0(5) . . . . ?
C6 C11 C15 C17 139.0(4) . . . . ?
C4 N2 C18 C23 81.7(4) . . . . ?
Sm1 N2 C18 C23 -71.7(4) . . . . ?
C4 N2 C18 C19 -100.7(4) . . . . ?
Sm1 N2 C18 C19 106.0(3) . . . . ?
C23 C18 C19 C20 0.7(5) . . . . ?
N2 C18 C19 C20 -177.0(3) . . . . ?
C23 C18 C19 C24 -177.2(3) . . . . ?
N2 C18 C19 C24 5.1(5) . . . . ?
C18 C19 C20 C21 0.7(6) . . . . ?
C24 C19 C20 C21 178.6(4) . . . . ?
C19 C20 C21 C22 -1.1(6) . . . . ?
C20 C21 C22 C23 0.0(6) . . . . ?
C21 C22 C23 C18 1.3(6) . . . . ?
C21 C22 C23 C27 -179.9(4) . . . . ?
C19 C18 C23 C22 -1.7(5) . . . . ?
N2 C18 C23 C22 175.9(3) . . . . ?
C19 C18 C23 C27 179.6(3) . . . . ?
N2 C18 C23 C27 -2.8(5) . . . . ?
C20 C19 C24 C25 -95.9(4) . . . . ?
C18 C19 C24 C25 81.9(4) . . . . ?
C20 C19 C24 C26 28.6(5) . . . . ?
C18 C19 C24 C26 -153.5(4) . . . . ?
C22 C23 C27 C29 -75.7(4) . . . . ?
C18 C23 C27 C29 103.0(4) . . . . ?
C22 C23 C27 C28 48.3(5) . . . . ?
C18 C23 C27 C28 -133.0(4) . . . . ?
N1 Sm1 C30 C31 168.2(2) . . . . ?
N2 Sm1 C30 C31 84.1(2) . . . . ?
Cl1 Sm1 C30 C31 -52.6(3) . . . . ?
C34 Sm1 C30 C31 -113.9(3) . . . . ?
C33 Sm1 C30 C31 -76.7(2) . . . . ?
C32 Sm1 C30 C31 -37.2(2) . . . . ?
N1 Sm1 C30 C34 -77.8(2) . . . . ?
N2 Sm1 C30 C34 -161.9(2) . . . . ?
Cl1 Sm1 C30 C34 61.4(3) . . . . ?
C31 Sm1 C30 C34 113.9(3) . . . . ?
C33 Sm1 C30 C34 37.3(2) . . . . ?
C32 Sm1 C30 C34 76.8(2) . . . . ?
N1 Sm1 C30 C35 43.9(3) . . . . ?
N2 Sm1 C30 C35 -40.2(3) . . . . ?
Cl1 Sm1 C30 C35 -177.0(3) . . . . ?
C34 Sm1 C30 C35 121.7(4) . . . . ?
C31 Sm1 C30 C35 -124.4(4) . . . . ?
C33 Sm1 C30 C35 159.0(4) . . . . ?
C32 Sm1 C30 C35 -161.5(4) . . . . ?
C34 C30 C31 C32 -0.6(4) . . . . ?
C35 C30 C31 C32 -174.4(4) . . . . ?
Sm1 C30 C31 C32 68.8(3) . . . . ?
C34 C30 C31 C36 171.2(4) . . . . ?
C35 C30 C31 C36 -2.6(6) . . . . ?
Sm1 C30 C31 C36 -119.5(4) . . . . ?
C34 C30 C31 Sm1 -69.4(3) . . . . ?
C35 C30 C31 Sm1 116.8(4) . . . . ?
N1 Sm1 C31 C30 -15.5(3) . . . . ?
N2 Sm1 C31 C30 -100.0(2) . . . . ?
Cl1 Sm1 C31 C30 146.13(19) . . . . ?
C34 Sm1 C31 C30 37.2(2) . . . . ?
C33 Sm1 C31 C30 76.9(2) . . . . ?
C32 Sm1 C31 C30 113.6(3) . . . . ?
N1 Sm1 C31 C32 -129.1(2) . . . . ?
N2 Sm1 C31 C32 146.4(2) . . . . ?
Cl1 Sm1 C31 C32 32.5(2) . . . . ?
C30 Sm1 C31 C32 -113.6(3) . . . . ?
C34 Sm1 C31 C32 -76.4(2) . . . . ?
C33 Sm1 C31 C32 -36.7(2) . . . . ?
N1 Sm1 C31 C36 107.9(3) . . . . ?
N2 Sm1 C31 C36 23.4(3) . . . . ?
Cl1 Sm1 C31 C36 -90.4(3) . . . . ?
C30 Sm1 C31 C36 123.4(4) . . . . ?
C34 Sm1 C31 C36 160.7(4) . . . . ?
C33 Sm1 C31 C36 -159.6(4) . . . . ?
C32 Sm1 C31 C36 -122.9(4) . . . . ?
C30 C31 C32 C33 0.6(4) . . . . ?
C36 C31 C32 C33 -171.4(4) . . . . ?
Sm1 C31 C32 C33 67.6(3) . . . . ?
C30 C31 C32 C37 171.8(4) . . . . ?
C36 C31 C32 C37 -0.2(6) . . . . ?
Sm1 C31 C32 C37 -121.2(4) . . . . ?
C30 C31 C32 Sm1 -67.0(3) . . . . ?
C36 C31 C32 Sm1 121.0(4) . . . . ?
N1 Sm1 C32 C33 -30.7(3) . . . . ?
N2 Sm1 C32 C33 -153.5(2) . . . . ?
Cl1 Sm1 C32 C33 93.8(2) . . . . ?
C30 Sm1 C32 C33 -76.9(2) . . . . ?
C34 Sm1 C32 C33 -36.5(2) . . . . ?
C31 Sm1 C32 C33 -114.0(3) . . . . ?
N1 Sm1 C32 C31 83.2(3) . . . . ?
N2 Sm1 C32 C31 -39.6(3) . . . . ?
Cl1 Sm1 C32 C31 -152.2(2) . . . . ?
C30 Sm1 C32 C31 37.1(2) . . . . ?
C34 Sm1 C32 C31 77.4(2) . . . . ?
C33 Sm1 C32 C31 114.0(3) . . . . ?
N1 Sm1 C32 C37 -151.9(3) . . . . ?
N2 Sm1 C32 C37 85.3(3) . . . . ?
Cl1 Sm1 C32 C37 -27.3(3) . . . . ?
C30 Sm1 C32 C37 162.0(4) . . . . ?
C34 Sm1 C32 C37 -157.7(4) . . . . ?
C31 Sm1 C32 C37 124.9(4) . . . . ?
C33 Sm1 C32 C37 -121.2(4) . . . . ?
C31 C32 C33 C34 -0.3(4) . . . . ?
C37 C32 C33 C34 -171.9(4) . . . . ?
Sm1 C32 C33 C34 66.7(3) . . . . ?
C31 C32 C33 C38 172.4(4) . . . . ?
C37 C32 C33 C38 0.8(6) . . . . ?
Sm1 C32 C33 C38 -120.5(4) . . . . ?
C31 C32 C33 Sm1 -67.1(3) . . . . ?
C37 C32 C33 Sm1 121.4(4) . . . . ?
N1 Sm1 C33 C34 45.7(3) . . . . ?
N2 Sm1 C33 C34 -72.4(3) . . . . ?
Cl1 Sm1 C33 C34 156.5(2) . . . . ?
C30 Sm1 C33 C34 -37.9(2) . . . . ?
C31 Sm1 C33 C34 -77.7(2) . . . . ?
C32 Sm1 C33 C34 -114.9(3) . . . . ?
N1 Sm1 C33 C32 160.5(2) . . . . ?
N2 Sm1 C33 C32 42.5(3) . . . . ?
Cl1 Sm1 C33 C32 -88.6(2) . . . . ?
C30 Sm1 C33 C32 77.0(2) . . . . ?
C34 Sm1 C33 C32 114.9(3) . . . . ?
C31 Sm1 C33 C32 37.1(2) . . . . ?
N1 Sm1 C33 C38 -78.9(3) . . . . ?
N2 Sm1 C33 C38 163.1(3) . . . . ?
Cl1 Sm1 C33 C38 32.0(3) . . . . ?
C30 Sm1 C33 C38 -162.4(4) . . . . ?
C34 Sm1 C33 C38 -124.5(4) . . . . ?
C31 Sm1 C33 C38 157.7(4) . . . . ?
C32 Sm1 C33 C38 120.6(4) . . . . ?
C32 C33 C34 C30 0.0(4) . . . . ?
C38 C33 C34 C30 -172.4(4) . . . . ?
Sm1 C33 C34 C30 67.9(3) . . . . ?
C32 C33 C34 C39 171.3(4) . . . . ?
C38 C33 C34 C39 -1.0(7) . . . . ?
Sm1 C33 C34 C39 -120.8(4) . . . . ?
C32 C33 C34 Sm1 -67.9(3) . . . . ?
C38 C33 C34 Sm1 119.7(4) . . . . ?
C31 C30 C34 C33 0.4(4) . . . . ?
C35 C30 C34 C33 174.3(3) . . . . ?
Sm1 C30 C34 C33 -69.6(3) . . . . ?
C31 C30 C34 C39 -171.3(3) . . . . ?
C35 C30 C34 C39 2.7(6) . . . . ?
Sm1 C30 C34 C39 118.8(4) . . . . ?
C31 C30 C34 Sm1 70.0(3) . . . . ?
C35 C30 C34 Sm1 -116.1(4) . . . . ?
N1 Sm1 C34 C33 -140.3(2) . . . . ?
N2 Sm1 C34 C33 135.9(2) . . . . ?
Cl1 Sm1 C34 C33 -28.0(3) . . . . ?
C30 Sm1 C34 C33 112.9(3) . . . . ?
C31 Sm1 C34 C33 76.1(2) . . . . ?
C32 Sm1 C34 C33 36.3(2) . . . . ?
N1 Sm1 C34 C30 106.8(2) . . . . ?
N2 Sm1 C34 C30 23.0(3) . . . . ?
Cl1 Sm1 C34 C30 -140.88(19) . . . . ?
C31 Sm1 C34 C30 -36.7(2) . . . . ?
C33 Sm1 C34 C30 -112.9(3) . . . . ?
C32 Sm1 C34 C30 -76.6(2) . . . . ?
N1 Sm1 C34 C39 -14.2(3) . . . . ?
N2 Sm1 C34 C39 -98.0(3) . . . . ?
Cl1 Sm1 C34 C39 98.1(3) . . . . ?
C30 Sm1 C34 C39 -121.1(4) . . . . ?
C31 Sm1 C34 C39 -157.8(4) . . . . ?
C33 Sm1 C34 C39 126.1(4) . . . . ?
C32 Sm1 C34 C39 162.4(4) . . . . ?
