#------------------------------------------------------------------------------
#$Date: 2016-03-21 13:16:33 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178696 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/07/4080704.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_4080704
loop_
_publ_author_name
'Nie, Kun'
'Gu, Weikai'
'Yao, Yingming'
'Zhang, Yong'
'Shen, Qi'
_publ_section_title
;
 Synthesis and Characterization of Salalen Lanthanide Complexes and Their
 Application in the Polymerization ofrac-Lactide
;
_journal_issue                   9
_journal_name_full               Organometallics
_journal_page_first              2608
_journal_paper_doi               10.1021/om4001023
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety         'C80 H114 N4 O6 Sm2, C4 H8 O'
_chemical_formula_sum            'C84 H122 N4 O7 Sm2'
_chemical_formula_weight         1600.56
_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                108.590(5)
_cell_angle_beta                 104.090(5)
_cell_angle_gamma                107.369(5)
_cell_formula_units_Z            1
_cell_length_a                   12.5937(7)
_cell_length_b                   13.8280(7)
_cell_length_c                   14.6265(7)
_cell_measurement_reflns_used    6575
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.8710
_cell_measurement_theta_min      3.1400
_cell_volume                     2136.6(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      293(2)
_diffrn_detector_area_resol_mean 10.3818
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini '
_diffrn_measurement_method       'ω 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  0.0961
_diffrn_reflns_av_sigmaI/netI    0.0969
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            33077
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    1.411
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85654
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             834
_exptl_crystal_size_max          0.4000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.1500
_refine_diff_density_max         1.761
_refine_diff_density_min         -0.806
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     395
_refine_ls_number_reflns         7927
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0922
_refine_ls_R_factor_gt           0.0601
_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)+(0.0738P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1313
_refine_ls_wR_factor_ref         0.1439
_reflns_number_gt                5724
_reflns_number_total             7927
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om4001023_si_001.cif
_cod_data_source_block           complex5
_cod_original_cell_volume        2136.62(19)
_cod_database_code               4080704
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
Sm1 Sm 0.85070(3) 0.95926(3) 0.01464(3) 0.04038(14) Uani 1 1 d .
O1 O 0.8759(4) 0.9472(4) 0.1639(3) 0.0456(11) Uani 1 1 d .
O2 O 0.6764(4) 0.8196(3) -0.0824(3) 0.0448(11) Uani 1 1 d .
O3 O 1.0315(3) 1.1102(3) 0.0625(3) 0.0449(11) Uani 1 1 d .
O4 O 0.0938(19) 0.541(2) -0.0171(13) 0.293(18) Uani 0.50 1 d PD
N1 N 0.7440(5) 1.0630(4) 0.1007(4) 0.0416(12) Uani 1 1 d .
N2 N 0.7366(4) 1.0314(4) -0.1041(4) 0.0387(12) Uani 1 1 d .
C1 C 0.8082(5) 0.9299(5) 0.2187(5) 0.0411(15) Uani 1 1 d .
C2 C 0.8246(5) 0.8696(5) 0.2801(5) 0.0436(15) Uani 1 1 d .
C3 C 0.7427(5) 0.8448(5) 0.3261(5) 0.0459(16) Uani 1 1 d .
H3 H 0.7518 0.8030 0.3638 0.055 Uiso 1 1 calc R
C4 C 0.6461(6) 0.8777(5) 0.3204(5) 0.0462(16) Uani 1 1 d .
C5 C 0.6401(5) 0.9450(5) 0.2686(5) 0.0450(16) Uani 1 1 d .
H5 H 0.5820 0.9737 0.2678 0.054 Uiso 1 1 calc R
C6 C 0.7170(5) 0.9723(5) 0.2171(5) 0.0398(14) Uani 1 1 d .
C7 C 0.5722(5) 0.7838(5) -0.1599(5) 0.0404(15) Uani 1 1 d .
C8 C 0.4691(6) 0.6894(5) -0.1809(6) 0.0492(17) Uani 1 1 d .
C9 C 0.3650(6) 0.6589(6) -0.2656(6) 0.0580(19) Uani 1 1 d .
H9 H 0.2967 0.5983 -0.2788 0.070 Uiso 1 1 calc R
C10 C 0.3567(6) 0.7121(6) -0.3304(6) 0.0556(19) Uani 1 1 d .
C11 C 0.4588(6) 0.8046(5) -0.3078(5) 0.0468(16) Uani 1 1 d .
H11 H 0.4563 0.8439 -0.3488 0.056 Uiso 1 1 calc R
C12 C 0.5642(5) 0.8393(5) -0.2250(5) 0.0420(15) Uani 1 1 d .
C13 C 0.6969(5) 1.0416(5) 0.1643(5) 0.0448(16) Uani 1 1 d .
H13 H 0.6442 1.0739 0.1779 0.054 Uiso 1 1 calc R
C14 C 0.7045(6) 1.1317(5) 0.0534(5) 0.0491(17) Uani 1 1 d .
H14A H 0.7722 1.2010 0.0736 0.059 Uiso 1 1 calc R
H14B H 0.6448 1.1499 0.0776 0.059 Uiso 1 1 calc R
C15 C 0.6517(5) 1.0677(5) -0.0636(5) 0.0402(15) Uani 1 1 d .
H15A H 0.5793 1.0025 -0.0835 0.048 Uiso 1 1 calc R
H15B H 0.6297 1.1146 -0.0948 0.048 Uiso 1 1 calc R
C16 C 0.6743(5) 0.9348(5) -0.2100(5) 0.0420(15) Uani 1 1 d .
H16A H 0.7317 0.9051 -0.2255 0.050 Uiso 1 1 calc R
H16B H 0.6511 0.9633 -0.2607 0.050 Uiso 1 1 calc R
C17 C 0.8229(6) 1.1225(6) -0.1137(6) 0.0543(18) Uani 1 1 d .
H17A H 0.7809 1.1432 -0.1632 0.082 Uiso 1 1 calc R
H17B H 0.8792 1.0979 -0.1371 0.082 Uiso 1 1 calc R
H17C H 0.8651 1.1859 -0.0473 0.082 Uiso 1 1 calc R
C18 C 0.9267(6) 0.8305(5) 0.2898(5) 0.0471(16) Uani 1 1 d .
C19 C 1.0469(6) 0.9317(6) 0.3353(6) 0.061(2) Uani 1 1 d .
H19A H 1.0459 0.9718 0.2925 0.091 Uiso 1 1 calc R
H19B H 1.1105 0.9068 0.3375 0.091 Uiso 1 1 calc R
H19C H 1.0596 0.9800 0.4045 0.091 Uiso 1 1 calc R
C20 C 0.9102(7) 0.7480(6) 0.1831(6) 0.062(2) Uani 1 1 d .
H20A H 0.8365 0.6831 0.1565 0.093 Uiso 1 1 calc R
H20B H 0.9762 0.7260 0.1897 0.093 Uiso 1 1 calc R
H20C H 0.9075 0.7831 0.1360 0.093 Uiso 1 1 calc R
C21 C 0.9315(7) 0.7722(7) 0.3625(7) 0.071(2) Uani 1 1 d .
H21A H 0.9403 0.8218 0.4297 0.107 Uiso 1 1 calc R
H21B H 0.9985 0.7518 0.3690 0.107 Uiso 1 1 calc R
H21C H 0.8586 0.7061 0.3344 0.107 Uiso 1 1 calc R
C22 C 0.5587(6) 0.8406(6) 0.3704(5) 0.0490(17) Uani 1 1 d .
C23 C 0.4547(7) 0.8768(7) 0.3465(7) 0.076(2) Uani 1 1 d .
H23A H 0.4863 0.9566 0.3712 0.114 Uiso 1 1 calc R
H23B H 0.4023 0.8538 0.3807 0.114 Uiso 1 1 calc R
H23C H 0.4106 0.8425 0.2728 0.114 Uiso 1 1 calc R
C24 C 0.6227(7) 0.8903(7) 0.4875(6) 0.067(2) Uani 1 1 d .
H24A H 0.6886 0.8693 0.5035 0.100 Uiso 1 1 calc R
H24B H 0.5677 0.8628 0.5178 0.100 Uiso 1 1 calc R
H24C H 0.6523 0.9703 0.5153 0.100 Uiso 1 1 calc R
C25 C 0.5049(7) 0.7122(6) 0.3269(6) 0.066(2) Uani 1 1 d .
H25A H 0.4672 0.6806 0.2525 0.098 Uiso 1 1 calc R
H25B H 0.4464 0.6880 0.3555 0.098 Uiso 1 1 calc R
H25C H 0.5675 0.6879 0.3455 0.098 Uiso 1 1 calc R
C26 C 0.4734(6) 0.6271(6) -0.1106(6) 0.061(2) Uani 1 1 d .
C27 C 0.5684(9) 0.5809(7) -0.1112(8) 0.085(3) Uani 1 1 d .
H27A H 0.5527 0.5329 -0.1814 0.127 Uiso 1 1 calc R
H27B H 0.5666 0.5390 -0.0700 0.127 Uiso 1 1 calc R
H27C H 0.6460 0.6415 -0.0827 0.127 Uiso 1 1 calc R
C28 C 0.3543(8) 0.5248(7) -0.1497(9) 0.106(4) Uani 1 1 d .
H28A H 0.3350 0.4769 -0.2208 0.159 Uiso 1 1 calc R
H28B H 0.2914 0.5494 -0.1448 0.159 Uiso 1 1 calc R
H28C H 0.3624 0.4843 -0.1078 0.159 Uiso 1 1 calc R
C29 C 0.4976(8) 0.7042(7) 0.0010(7) 0.073(2) Uani 1 1 d .
H29A H 0.5097 0.6669 0.0452 0.110 Uiso 1 1 calc R
H29B H 0.4301 0.7227 0.0023 0.110 Uiso 1 1 calc R
H29C H 0.5680 0.7715 0.0252 0.110 Uiso 1 1 calc R
C30 C 0.2413(9) 0.6697(9) -0.4231(9) 0.1083(19) Uani 1 1 d .
C31 C 0.2465(9) 0.7431(8) -0.4813(8) 0.1083(19) Uani 1 1 d .
H31A H 0.2581 0.8163 -0.4358 0.162 Uiso 1 1 calc R
H31B H 0.1727 0.7107 -0.5401 0.162 Uiso 1 1 calc R
H31C H 0.3121 0.7489 -0.5047 0.162 Uiso 1 1 calc R
C32 C 0.2057(9) 0.5510(8) -0.4951(8) 0.1083(19) Uani 1 1 d .
H32A H 0.2653 0.5465 -0.5246 0.162 Uiso 1 1 calc R
H32B H 0.1297 0.5246 -0.5498 0.162 Uiso 1 1 calc R
H32C H 0.1993 0.5056 -0.4572 0.162 Uiso 1 1 calc R
C33 C 0.1388(8) 0.6780(9) -0.3844(8) 0.1083(19) Uani 1 1 d .
H33A H 0.1324 0.6399 -0.3401 0.162 Uiso 1 1 calc R
H33B H 0.0645 0.6440 -0.4430 0.162 Uiso 1 1 calc R
H33C H 0.1560 0.7552 -0.3462 0.162 Uiso 1 1 calc R
C34 C 1.0610(7) 1.2225(6) 0.1280(6) 0.070(2) Uani 1 1 d .
H34A H 0.9878 1.2317 0.1289 0.084 Uiso 1 1 calc R
H34B H 1.1002 1.2711 0.0999 0.084 Uiso 1 1 calc R
C35 C 1.1431(10) 1.2578(8) 0.2388(8) 0.0914(12) Uani 1 1 d .
C36 C 1.1048(10) 1.2258(7) 0.3087(8) 0.0914(12) Uani 1 1 d .
H36 H 1.0249 1.1814 0.2918 0.110 Uiso 1 1 calc R
C37 C 1.1965(9) 1.2652(7) 0.4118(8) 0.0914(12) Uani 1 1 d .
H37 H 1.1761 1.2470 0.4630 0.110 Uiso 1 1 calc R
C38 C 1.3083(10) 1.3270(7) 0.4302(8) 0.0914(12) Uani 1 1 d .
H38 H 1.3657 1.3457 0.4939 0.110 Uiso 1 1 calc R
C39 C 1.3446(10) 1.3628(8) 0.3703(8) 0.0914(12) Uani 1 1 d .
H39 H 1.4236 1.4122 0.3907 0.110 Uiso 1 1 calc R
C40 C 1.2630(9) 1.3256(7) 0.2748(8) 0.0914(12) Uani 1 1 d .
H40 H 1.2903 1.3481 0.2282 0.110 Uiso 1 1 calc R
C41 C 0.1474(9) 0.5431(7) 0.0829(8) 0.293(18) Uani 0.50 1 d PRD
H41A H 0.2154 0.6152 0.1173 0.351 Uiso 0.50 1 calc PR
H41B H 0.1821 0.4892 0.0648 0.351 Uiso 0.50 1 calc PR
C42 C 0.1205(9) 0.5304(7) 0.1713(8) 0.293(18) Uani 0.50 1 d PRD
H42A H 0.1502 0.6014 0.2309 0.351 Uiso 0.50 1 calc PR
H42B H 0.1493 0.4798 0.1915 0.351 Uiso 0.50 1 calc PR
C43 C -0.0157(12) 0.480(4) 0.1160(18) 0.293(18) Uani 0.50 1 d PD
C44 C 0.0022(15) 0.488(4) 0.0138(18) 0.293(18) Uani 0.50 1 d PD
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
O2 Sm1 O1 100.27(16) . .
O2 Sm1 O3 99.02(15) . 2_775
O1 Sm1 O3 110.23(16) . 2_775
O2 Sm1 O3 160.03(16) . .
O1 Sm1 O3 99.63(15) . .
O3 Sm1 O3 72.31(16) 2_775 .
O2 Sm1 N1 88.00(16) . .
O1 Sm1 N1 73.49(16) . .
O3 Sm1 N1 171.13(14) 2_775 .
O3 Sm1 N1 99.31(15) . .
O2 Sm1 N2 75.01(14) . .
O1 Sm1 N2 141.20(16) . .
O3 Sm1 N2 108.53(16) 2_775 .
O3 Sm1 N2 90.46(14) . .
N1 Sm1 N2 67.91(16) . .
O2 Sm1 Sm1 132.97(12) . 2_775
O1 Sm1 Sm1 108.49(11) . 2_775
O3 Sm1 Sm1 36.37(9) 2_775 2_775
O3 Sm1 Sm1 35.93(10) . 2_775
N1 Sm1 Sm1 135.18(11) . 2_775
N2 Sm1 Sm1 101.58(10) . 2_775
C1 O1 Sm1 136.1(4) . .
C7 O2 Sm1 144.9(4) . .
C34 O3 Sm1 127.5(4) . 2_775
C34 O3 Sm1 124.8(4) . .
Sm1 O3 Sm1 107.69(16) 2_775 .
C44 O4 C43 75.4(13) 2_565 2_565
C44 O4 C44 25(3) 2_565 .
C43 O4 C44 96.3(16) 2_565 .
C44 O4 C41 91.9(18) 2_565 .
C43 O4 C41 166(2) 2_565 .
C44 O4 C41 70.1(8) . .
C13 N1 C14 116.5(5) . .
C13 N1 Sm1 125.3(4) . .
C14 N1 Sm1 116.0(4) . .
C17 N2 C15 111.1(5) . .
C17 N2 C16 106.9(5) . .
C15 N2 C16 112.4(4) . .
C17 N2 Sm1 109.9(4) . .
C15 N2 Sm1 111.0(4) . .
C16 N2 Sm1 105.1(3) . .
O1 C1 C2 120.9(5) . .
O1 C1 C6 120.1(5) . .
C2 C1 C6 119.0(6) . .
C3 C2 C1 117.5(6) . .
C3 C2 C18 122.1(6) . .
C1 C2 C18 120.4(6) . .
C2 C3 C4 125.3(6) . .
C2 C3 H3 117.3 . .
C4 C3 H3 117.3 . .
C5 C4 C3 115.3(6) . .
C5 C4 C22 124.4(6) . .
C3 C4 C22 120.2(6) . .
C4 C5 C6 123.4(6) . .
C4 C5 H5 118.3 . .
C6 C5 H5 118.3 . .
C5 C6 C1 119.0(6) . .
C5 C6 C13 116.5(5) . .
C1 C6 C13 124.5(6) . .
O2 C7 C12 119.1(5) . .
O2 C7 C8 122.4(6) . .
C12 C7 C8 118.4(6) . .
C9 C8 C7 117.1(6) . .
C9 C8 C26 122.7(6) . .
C7 C8 C26 120.1(6) . .
C10 C9 C8 124.8(6) . .
C10 C9 H9 117.6 . .
C8 C9 H9 117.6 . .
C9 C10 C11 116.8(6) . .
C9 C10 C30 121.0(7) . .
C11 C10 C30 122.2(8) . .
C12 C11 C10 121.1(7) . .
C12 C11 H11 119.4 . .
C10 C11 H11 119.4 . .
C11 C12 C7 121.7(6) . .
C11 C12 C16 118.2(6) . .
C7 C12 C16 120.0(5) . .
N1 C13 C6 126.9(6) . .
N1 C13 H13 116.5 . .
C6 C13 H13 116.5 . .
N1 C14 C15 109.3(5) . .
N1 C14 H14A 109.8 . .
C15 C14 H14A 109.8 . .
N1 C14 H14B 109.8 . .
C15 C14 H14B 109.8 . .
H14A C14 H14B 108.3 . .
N2 C15 C14 112.1(5) . .
N2 C15 H15A 109.2 . .
C14 C15 H15A 109.2 . .
N2 C15 H15B 109.2 . .
C14 C15 H15B 109.2 . .
H15A C15 H15B 107.9 . .
N2 C16 C12 116.6(5) . .
N2 C16 H16A 108.1 . .
C12 C16 H16A 108.1 . .
N2 C16 H16B 108.1 . .
C12 C16 H16B 108.1 . .
H16A C16 H16B 107.3 . .
N2 C17 H17A 109.5 . .
N2 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
N2 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C21 C18 C2 111.9(6) . .
C21 C18 C19 107.3(6) . .
C2 C18 C19 109.5(5) . .
C21 C18 C20 107.9(6) . .
C2 C18 C20 110.2(5) . .
C19 C18 C20 109.9(6) . .
C18 C19 H19A 109.5 . .
C18 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C18 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C18 C20 H20A 109.5 . .
C18 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C18 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C18 C21 H21A 109.5 . .
C18 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C18 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C24 C22 C4 110.3(6) . .
C24 C22 C23 108.6(6) . .
C4 C22 C23 111.6(6) . .
C24 C22 C25 109.4(6) . .
C4 C22 C25 109.1(6) . .
C23 C22 C25 107.9(6) . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C22 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C22 C24 H24A 109.5 . .
C22 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C22 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C22 C25 H25A 109.5 . .
C22 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C22 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C27 C26 C29 110.0(7) . .
C27 C26 C8 110.8(7) . .
C29 C26 C8 110.8(6) . .
C27 C26 C28 105.4(7) . .
C29 C26 C28 107.9(7) . .
C8 C26 C28 111.7(6) . .
C26 C27 H27A 109.5 . .
C26 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C26 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C26 C28 H28A 109.5 . .
C26 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C26 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C26 C29 H29A 109.5 . .
C26 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C26 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C32 C30 C31 111.0(10) . .
C32 C30 C10 111.2(9) . .
C31 C30 C10 113.4(8) . .
C32 C30 C33 109.1(9) . .
C31 C30 C33 102.0(9) . .
C10 C30 C33 109.7(9) . .
C30 C31 H31A 109.5 . .
C30 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C30 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C30 C32 H32A 109.5 . .
C30 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C30 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C30 C33 H33A 109.5 . .
C30 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C30 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
O3 C34 C35 112.5(6) . .
O3 C34 H34A 109.1 . .
C35 C34 H34A 109.1 . .
O3 C34 H34B 109.1 . .
C35 C34 H34B 109.1 . .
H34A C34 H34B 107.8 . .
C36 C35 C40 115.7(10) . .
C36 C35 C34 123.6(10) . .
C40 C35 C34 120.7(10) . .
C35 C36 C37 116.6(10) . .
C35 C36 H36 121.7 . .
C37 C36 H36 121.7 . .
C38 C37 C36 118.5(11) . .
C38 C37 H37 120.7 . .
C36 C37 H37 120.7 . .
C39 C38 C37 126.3(12) . .
C39 C38 H38 116.9 . .
C37 C38 H38 116.9 . .
C38 C39 C40 116.0(12) . .
C38 C39 H39 122.0 . .
C40 C39 H39 122.0 . .
C39 C40 C35 126.6(11) . .
C39 C40 H40 116.7 . .
C35 C40 H40 116.7 . .
O4 C41 C42 142.6(9) . .
O4 C41 C44 38.4(15) . 2_565
C42 C41 C44 104.4(8) . 2_565
O4 C41 H41A 101.3 . .
C42 C41 H41A 101.3 . .
C44 C41 H41A 124.4 2_565 .
O4 C41 H41B 101.3 . .
C42 C41 H41B 101.3 . .
C44 C41 H41B 117.3 2_565 .
H41A C41 H41B 104.5 . .
C41 C42 C43 95.5(6) . .
C41 C42 H42A 112.6 . .
C43 C42 H42A 112.6 . .
C41 C42 H42B 112.6 . .
C43 C42 H42B 112.6 . .
H42A C42 H42B 110.1 . .
O4 C43 C42 134.1(16) 2_565 .
O4 C43 C44 45.3(16) 2_565 .
C42 C43 C44 89.1(6) . .
C44 C44 O4 102(5) 2_565 2_565
C44 C44 O4 53(4) 2_565 .
O4 C44 O4 155(3) 2_565 .
C44 C44 C43 144(10) 2_565 .
O4 C44 C43 59.3(15) 2_565 .
O4 C44 C43 139.8(14) . .
C44 C44 C41 58(3) 2_565 2_565
O4 C44 C41 49.7(9) 2_565 2_565
O4 C44 C41 107.7(14) . 2_565
C43 C44 C41 108.8(14) . 2_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm1 O2 2.183(4) .
Sm1 O1 2.196(4) .
Sm1 O3 2.318(4) 2_775
Sm1 O3 2.342(4) .
Sm1 N1 2.504(5) .
Sm1 N2 2.611(5) .
Sm1 Sm1 3.7624(6) 2_775
O1 C1 1.327(7) .
O2 C7 1.335(7) .
O3 C34 1.415(8) .
O3 Sm1 2.318(4) 2_775
O4 C44 1.17(4) 2_565
O4 C43 1.42(3) 2_565
O4 C44 1.430(10) .
O4 C41 1.443(10) .
N1 C13 1.282(8) .
N1 C14 1.470(8) .
N2 C17 1.469(7) .
N2 C15 1.478(8) .
N2 C16 1.505(8) .
C1 C2 1.426(8) .
C1 C6 1.435(8) .
C2 C3 1.381(9) .
C2 C18 1.530(9) .
C3 C4 1.414(9) .
C3 H3 0.9300 .
C4 C5 1.381(9) .
C4 C22 1.519(9) .
C5 C6 1.402(8) .
C5 H5 0.9300 .
C6 C13 1.450(9) .
C7 C12 1.404(9) .
C7 C8 1.423(8) .
C8 C9 1.406(10) .
C8 C26 1.539(10) .
C9 C10 1.375(10) .
C9 H9 0.9300 .
C10 C11 1.394(9) .
C10 C30 1.523(11) .
C11 C12 1.387(8) .
C11 H11 0.9300 .
C12 C16 1.513(8) .
C13 H13 0.9300 .
C14 C15 1.510(9) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C18 C21 1.526(10) .
C18 C19 1.531(9) .
C18 C20 1.533(10) .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C22 C24 1.517(10) .
C22 C23 1.539(10) .
C22 C25 1.538(10) .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C26 C27 1.516(11) .
C26 C29 1.532(11) .
C26 C28 1.542(10) .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C30 C32 1.495(13) .
C30 C31 1.516(15) .
C30 C33 1.549(15) .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
C33 H33A 0.9600 .
C33 H33B 0.9600 .
C33 H33C 0.9600 .
C34 C35 1.520(12) .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C35 C36 1.369(13) .
C35 C40 1.375(13) .
C36 C37 1.468(13) .
C36 H36 0.9300 .
C37 C38 1.318(13) .
C37 H37 0.9300 .
C38 C39 1.248(13) .
C38 H38 0.9300 .
C39 C40 1.342(12) .
C39 H39 0.9300 .
C40 H40 0.9300 .
C41 C42 1.4624 .
C41 C44 1.89(2) 2_565
C41 H41A 0.9700 .
C41 H41B 0.9700 .
C42 C43 1.528(10) .
C42 H42A 0.9700 .
C42 H42B 0.9700 .
C43 O4 1.42(3) 2_565
C43 C44 1.597(16) .
C44 C44 0.61(7) 2_565
C44 O4 1.17(4) 2_565
C44 C41 1.89(2) 2_565
