#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/92/4069288.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_4069288
loop_
_publ_author_name
'Hao, Jingjun'
'Song, Haibin'
'Cui, Chunming'
_publ_section_title
;
 Monomeric and Linear Polymeric Samarium(II) Complexes of the
 2-(N-Arylimino)pyrrolide Ligand
;
_journal_issue                   10
_journal_name_full               Organometallics
_journal_page_first              3100
_journal_paper_doi               10.1021/om9001236
_journal_volume                  28
_journal_year                    2009
_chemical_formula_sum            'C42 H60 N4 O0.5 Sm'
_chemical_formula_weight         779.29
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           114
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P -4 2n'
_symmetry_space_group_name_H-M   'P -4 21 c'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.045(3)
_cell_length_b                   18.045(3)
_cell_length_c                   26.868(5)
_cell_measurement_reflns_used    13457
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      26.115
_cell_measurement_theta_min      1.516
_cell_volume                     8749(3)
_computing_cell_refinement       crystalclear
_computing_data_collection       crystalclear
_computing_data_reduction        crystalclear
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'rigaku saturn'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0907
_diffrn_reflns_av_sigmaI/netI    0.0711
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            42127
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.36
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.373
_exptl_absorpt_correction_T_max  0.8526
_exptl_absorpt_correction_T_min  0.7902
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3248
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.750
_refine_diff_density_min         -1.541
_refine_diff_density_rms         0.191
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         7720
_refine_ls_number_restraints     84
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0993
_refine_ls_R_factor_gt           0.0823
_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)+(0.1607P)²+13.5031P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2355
_refine_ls_wR_factor_ref         0.2544
_reflns_number_gt                6238
_reflns_number_total             7720
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om9001236_si_002.cif
_cod_data_source_block           r80918d
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from
2011-04-26.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed
to 'constr' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        8748(3)
_cod_original_sg_symbol_H-M      P-42(1)c
_cod_original_formula_sum        'C42 H60 N4 O0.50 Sm'
_cod_database_code               4069288
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+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 0.88387(3) 0.50707(3) 0.14297(2) 0.0436(2) Uani 1 1 d . . .
O1 O 1.0035(9) 0.5355(8) 0.1605(7) 0.062(4) Uani 0.50 1 d PU . .
N1 N 0.7993(5) 0.5488(5) 0.0717(4) 0.049(2) Uani 1 1 d . . .
N2 N 0.8558(5) 0.6417(5) 0.1520(3) 0.040(2) Uani 1 1 d . . .
N3 N 0.7972(5) 0.4610(5) 0.2097(4) 0.046(2) Uani 1 1 d . . .
N4 N 0.8505(5) 0.3752(6) 0.1256(4) 0.048(2) Uani 1 1 d . . .
C1 C 0.7702(6) 0.5141(7) 0.0252(5) 0.050(3) Uani 1 1 d . . .
C2 C 0.7107(7) 0.4618(7) 0.0307(6) 0.063(4) Uani 1 1 d . . .
C3 C 0.6865(10) 0.4283(11) -0.0140(9) 0.097(7) Uani 1 1 d . . .
H3A H 0.6492 0.3928 -0.0115 0.117 Uiso 1 1 calc R . .
C4 C 0.7122(13) 0.4429(14) -0.0596(10) 0.125(10) Uani 1 1 d . . .
H4A H 0.6929 0.4193 -0.0875 0.150 Uiso 1 1 calc R . .
C5 C 0.7727(10) 0.4982(15) -0.0642(6) 0.103(7) Uani 1 1 d . . .
H5A H 0.7931 0.5083 -0.0952 0.124 Uiso 1 1 calc R . .
C6 C 0.7997(8) 0.5363(10) -0.0210(6) 0.075(5) Uani 1 1 d . . .
C7 C 0.8607(9) 0.5959(10) -0.0272(6) 0.075(4) Uani 1 1 d . . .
H7A H 0.8845 0.6030 0.0052 0.090 Uiso 1 1 calc R . .
C8 C 0.8300(10) 0.6679(11) -0.0432(9) 0.106(7) Uani 1 1 d . . .
H8A H 0.7919 0.6830 -0.0204 0.159 Uiso 1 1 calc R . .
H8B H 0.8094 0.6632 -0.0760 0.159 Uiso 1 1 calc R . .
H8C H 0.8688 0.7044 -0.0435 0.159 Uiso 1 1 calc R . .
C9 C 0.9211(9) 0.5759(17) -0.0648(7) 0.124(10) Uani 1 1 d . . .
H9A H 0.9420 0.5286 -0.0564 0.186 Uiso 1 1 calc R . .
H9B H 0.9592 0.6129 -0.0641 0.186 Uiso 1 1 calc R . .
H9C H 0.9000 0.5735 -0.0976 0.186 Uiso 1 1 calc R . .
C10 C 0.6712(7) 0.4452(8) 0.0791(6) 0.064(4) Uani 1 1 d . . .
H10A H 0.7041 0.4611 0.1061 0.077 Uiso 1 1 calc R . .
C11 C 0.6573(11) 0.3649(9) 0.0862(7) 0.106(7) Uani 1 1 d . . .
H11A H 0.7036 0.3386 0.0858 0.158 Uiso 1 1 calc R . .
H11B H 0.6262 0.3469 0.0599 0.158 Uiso 1 1 calc R . .
H11C H 0.6332 0.3570 0.1176 0.158 Uiso 1 1 calc R . .
C12 C 0.6033(9) 0.4973(15) 0.0800(7) 0.131(10) Uani 1 1 d . . .
H12A H 0.5761 0.4899 0.1103 0.196 Uiso 1 1 calc R . .
H12B H 0.5719 0.4865 0.0520 0.196 Uiso 1 1 calc R . .
H12C H 0.6197 0.5478 0.0781 0.196 Uiso 1 1 calc R . .
C13 C 0.7832(7) 0.6205(6) 0.0754(5) 0.049(3) Uani 1 1 d . . .
H13A H 0.7514 0.6412 0.0519 0.059 Uiso 1 1 calc R . .
C14 C 0.8114(7) 0.6658(7) 0.1123(5) 0.055(3) Uani 1 1 d . . .
C15 C 0.8003(8) 0.7466(8) 0.1164(6) 0.066(4) Uani 1 1 d . . .
H15A H 0.8179 0.7717 0.0868 0.080 Uiso 1 1 calc R . .
H15B H 0.7484 0.7583 0.1212 0.080 Uiso 1 1 calc R . .
C16 C 0.8409(8) 0.7670(7) 0.1570(5) 0.057(3) Uani 1 1 d . . .
H16A H 0.8091 0.7910 0.1812 0.069 Uiso 1 1 calc R . .
H16B H 0.8790 0.8020 0.1471 0.069 Uiso 1 1 calc R . .
C17 C 0.8740(6) 0.7042(7) 0.1785(6) 0.063(4) Uani 1 1 d . . .
C18 C 0.9249(7) 0.7030(11) 0.2254(6) 0.072(5) Uani 1 1 d . . .
C19 C 1.0087(9) 0.7100(13) 0.2096(8) 0.114(7) Uani 1 1 d . . .
H19A H 1.0155 0.7545 0.1904 0.171 Uiso 1 1 calc R . .
H19B H 1.0224 0.6679 0.1898 0.171 Uiso 1 1 calc R . .
H19C H 1.0393 0.7120 0.2388 0.171 Uiso 1 1 calc R . .
C20 C 0.9114(15) 0.7769(15) 0.2545(9) 0.153(12) Uani 1 1 d . . .
H20A H 0.9227 0.8182 0.2334 0.229 Uiso 1 1 calc R . .
H20B H 0.9427 0.7782 0.2834 0.229 Uiso 1 1 calc R . .
H20C H 0.8604 0.7795 0.2647 0.229 Uiso 1 1 calc R . .
C21 C 0.9069(9) 0.6337(9) 0.2595(8) 0.093(6) Uani 1 1 d . . .
H21A H 0.9167 0.5889 0.2414 0.139 Uiso 1 1 calc R . .
H21B H 0.8556 0.6349 0.2691 0.139 Uiso 1 1 calc R . .
H21C H 0.9374 0.6352 0.2888 0.139 Uiso 1 1 calc R . .
C22 C 0.7697(7) 0.4910(7) 0.2588(5) 0.055(3) Uani 1 1 d . . .
C23 C 0.8047(8) 0.4665(8) 0.3023(5) 0.058(3) Uani 1 1 d . . .
C24 C 0.7786(11) 0.5027(11) 0.3472(6) 0.088(5) Uani 1 1 d . . .
H24A H 0.8027 0.4920 0.3769 0.105 Uiso 1 1 calc R . .
C25 C 0.7220(10) 0.5504(11) 0.3486(7) 0.090(5) Uani 1 1 d . . .
H25A H 0.7030 0.5675 0.3787 0.108 Uiso 1 1 calc R . .
C26 C 0.6916(10) 0.5744(11) 0.3019(7) 0.090(6) Uani 1 1 d . . .
H26A H 0.6556 0.6113 0.3021 0.109 Uiso 1 1 calc R . .
C27 C 0.7138(7) 0.5449(8) 0.2560(6) 0.062(4) Uani 1 1 d . . .
C28 C 0.6735(7) 0.5636(9) 0.2096(6) 0.067(4) Uani 1 1 d . . .
H28A H 0.7009 0.5435 0.1811 0.081 Uiso 1 1 calc R . .
C29 C 0.5952(10) 0.5315(14) 0.2096(9) 0.136(10) Uani 1 1 d . . .
H29A H 0.5977 0.4786 0.2131 0.204 Uiso 1 1 calc R . .
H29B H 0.5710 0.5437 0.1788 0.204 Uiso 1 1 calc R . .
H29C H 0.5676 0.5521 0.2368 0.204 Uiso 1 1 calc R . .
C30 C 0.6666(9) 0.6506(11) 0.2035(7) 0.092(6) Uani 1 1 d . . .
H30A H 0.7152 0.6722 0.2028 0.138 Uiso 1 1 calc R . .
H30B H 0.6392 0.6706 0.2310 0.138 Uiso 1 1 calc R . .
H30C H 0.6413 0.6617 0.1730 0.138 Uiso 1 1 calc R . .
C31 C 0.8691(9) 0.4136(9) 0.3026(5) 0.072(4) Uani 1 1 d . . .
H31A H 0.8913 0.4114 0.2694 0.086 Uiso 1 1 calc R . .
C32 C 0.8450(13) 0.3364(11) 0.3186(10) 0.120(8) Uani 1 1 d . . .
H32A H 0.8069 0.3188 0.2966 0.180 Uiso 1 1 calc R . .
H32B H 0.8262 0.3382 0.3520 0.180 Uiso 1 1 calc R . .
H32C H 0.8867 0.3034 0.3172 0.180 Uiso 1 1 calc R . .
C33 C 0.9297(12) 0.4371(17) 0.3418(13) 0.163(14) Uani 1 1 d . . .
H33A H 0.9462 0.4866 0.3348 0.244 Uiso 1 1 calc R . .
H33B H 0.9710 0.4037 0.3398 0.244 Uiso 1 1 calc R . .
H33C H 0.9089 0.4353 0.3747 0.244 Uiso 1 1 calc R . .
C34 C 0.7797(7) 0.3907(7) 0.2027(5) 0.051(3) Uani 1 1 d . . .
H34A H 0.7485 0.3682 0.2258 0.061 Uiso 1 1 calc R . .
C35 C 0.8052(7) 0.3483(7) 0.1629(5) 0.051(3) Uani 1 1 d . . .
C36 C 0.7975(10) 0.2703(8) 0.1531(7) 0.087(5) Uani 1 1 d . . .
H36A H 0.7713 0.2367 0.1726 0.104 Uiso 1 1 calc R . .
C37 C 0.8336(8) 0.2547(8) 0.1122(6) 0.063(4) Uani 1 1 d . . .
H37A H 0.8361 0.2084 0.0971 0.076 Uiso 1 1 calc R . .
C38 C 0.8674(8) 0.3186(7) 0.0950(5) 0.060(3) Uani 1 1 d . A .
C39 C 0.9226(6) 0.3332(6) 0.0534(4) 0.078(5) Uani 1 1 d D . .
C40 C 0.9404(11) 0.4149(7) 0.0436(8) 0.0276(19) Uani 0.40 1 d PDU A 1
H40A H 0.9070 0.4340 0.0190 0.041 Uiso 0.40 1 calc PR A 1
H40B H 0.9905 0.4193 0.0319 0.041 Uiso 0.40 1 calc PR A 1
H40C H 0.9349 0.4425 0.0739 0.041 Uiso 0.40 1 calc PR A 1
C41 C 0.9945(12) 0.2892(13) 0.0577(14) 0.111(9) Uani 0.40 1 d PDU A 1
H41A H 0.9866 0.2396 0.0458 0.166 Uiso 0.40 1 calc PR A 1
H41B H 1.0099 0.2876 0.0919 0.166 Uiso 0.40 1 calc PR A 1
H41C H 1.0323 0.3126 0.0380 0.166 Uiso 0.40 1 calc PR A 1
C42 C 0.8771(12) 0.3034(11) 0.0083(7) 0.035(2) Uani 0.40 1 d PDU A 1
H42A H 0.8415 0.2678 0.0199 0.053 Uiso 0.40 1 calc PR A 1
H42B H 0.9100 0.2803 -0.0151 0.053 Uiso 0.40 1 calc PR A 1
H42C H 0.8518 0.3438 -0.0075 0.053 Uiso 0.40 1 calc PR A 1
C40' C 0.8991(8) 0.3725(8) 0.0060(5) 0.035(2) Uani 0.60 1 d PDU A 2
H40D H 0.8612 0.3442 -0.0104 0.052 Uiso 0.60 1 calc PR A 2
H40E H 0.9410 0.3775 -0.0158 0.052 Uiso 0.60 1 calc PR A 2
H40F H 0.8802 0.4208 0.0140 0.052 Uiso 0.60 1 calc PR A 2
C41' C 0.9870(6) 0.3843(7) 0.0770(4) 0.020(2) Uani 0.60 1 d PDU A 2
H41D H 0.9883 0.3774 0.1125 0.030 Uiso 0.60 1 calc PR A 2
H41E H 0.9770 0.4354 0.0697 0.030 Uiso 0.60 1 calc PR A 2
H41F H 1.0340 0.3706 0.0631 0.030 Uiso 0.60 1 calc PR A 2
C42' C 0.9620(14) 0.2603(7) 0.0406(9) 0.111(9) Uani 0.60 1 d PDU A 2
H42D H 0.9275 0.2270 0.0251 0.167 Uiso 0.60 1 calc PR A 2
H42E H 0.9810 0.2382 0.0705 0.167 Uiso 0.60 1 calc PR A 2
H42F H 1.0022 0.2700 0.0181 0.167 Uiso 0.60 1 calc PR A 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
O1 Sm1 O1 33.3(8) 2_765 .
O1 Sm1 N2 120.1(5) 2_765 .
O1 Sm1 N2 87.3(4) . .
O1 Sm1 N4 86.0(5) 2_765 .
O1 Sm1 N4 118.9(4) . .
N2 Sm1 N4 153.8(3) . .
O1 Sm1 N3 107.6(5) 2_765 .
O1 Sm1 N3 121.1(6) . .
N2 Sm1 N3 97.3(3) . .
N4 Sm1 N3 70.7(3) . .
O1 Sm1 N1 143.6(6) 2_765 .
O1 Sm1 N1 131.0(6) . .
N2 Sm1 N1 70.4(3) . .
N4 Sm1 N1 89.8(3) . .
N3 Sm1 N1 105.1(4) . .
O1 O1 Sm1 75.4(13) 2_765 2_765
O1 O1 Sm1 71.4(13) 2_765 .
Sm1 O1 Sm1 138.4(7) 2_765 .
C13 N1 C1 113.2(11) . .
C13 N1 Sm1 111.1(8) . .
C1 N1 Sm1 135.4(7) . .
C17 N2 C14 106.0(9) . .
C17 N2 Sm1 143.3(7) . .
C14 N2 Sm1 110.2(7) . .
C34 N3 C22 113.0(10) . .
C34 N3 Sm1 111.3(8) . .
C22 N3 Sm1 135.0(7) . .
C38 N4 C35 108.0(11) . .
C38 N4 Sm1 141.5(9) . .
C35 N4 Sm1 110.1(8) . .
C6 C1 C2 124.0(13) . .
C6 C1 N1 119.0(12) . .
C2 C1 N1 116.9(12) . .
C3 C2 C1 115.1(17) . .
C3 C2 C10 120.0(15) . .
C1 C2 C10 124.8(12) . .
C4 C3 C2 126(2) . .
C4 C3 H3A 117.1 . .
C2 C3 H3A 117.1 . .
C3 C4 C5 117.7(17) . .
C3 C4 H4A 121.2 . .
C5 C4 H4A 121.2 . .
C6 C5 C4 120.4(19) . .
C6 C5 H5A 119.8 . .
C4 C5 H5A 119.8 . .
C1 C6 C5 116.6(18) . .
C1 C6 C7 124.2(14) . .
C5 C6 C7 119.1(17) . .
C8 C7 C9 106.5(16) . .
C8 C7 C6 112.2(14) . .
C9 C7 C6 114.4(16) . .
C8 C7 H7A 107.8 . .
C9 C7 H7A 107.8 . .
C6 C7 H7A 107.8 . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C7 C9 H9A 109.5 . .
C7 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C7 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C11 C10 C2 112.5(14) . .
C11 C10 C12 117.3(16) . .
C2 C10 C12 105.4(11) . .
C11 C10 H10A 107.0 . .
C2 C10 H10A 107.0 . .
C12 C10 H10A 107.0 . .
C10 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C10 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C10 C12 H12A 109.5 . .
C10 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C10 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
N1 C13 C14 123.3(12) . .
N1 C13 H13A 118.4 . .
C14 C13 H13A 118.4 . .
C13 C14 N2 124.9(11) . .
C13 C14 C15 126.0(13) . .
N2 C14 C15 109.1(11) . .
C16 C15 C14 104.7(12) . .
C16 C15 H15A 110.8 . .
C14 C15 H15A 110.8 . .
C16 C15 H15B 110.8 . .
C14 C15 H15B 110.8 . .
H15A C15 H15B 108.9 . .
C15 C16 C17 109.9(12) . .
C15 C16 H16A 109.7 . .
C17 C16 H16A 109.7 . .
C15 C16 H16B 109.7 . .
C17 C16 H16B 109.7 . .
H16A C16 H16B 108.2 . .
N2 C17 C16 110.3(12) . .
N2 C17 C18 123.3(12) . .
C16 C17 C18 126.4(13) . .
C17 C18 C20 107.5(15) . .
C17 C18 C19 110.2(14) . .
C20 C18 C19 102.5(17) . .
C17 C18 C21 110.9(13) . .
C20 C18 C21 110.6(16) . .
C19 C18 C21 114.6(15) . .
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 . .
C23 C22 C27 125.9(13) . .
C23 C22 N3 117.9(12) . .
C27 C22 N3 116.0(13) . .
C22 C23 C24 114.0(14) . .
C22 C23 C31 123.6(12) . .
C24 C23 C31 122.1(13) . .
C25 C24 C23 124.1(15) . .
C25 C24 H24A 117.9 . .
C23 C24 H24A 117.9 . .
C24 C25 C26 117.5(16) . .
C24 C25 H25A 121.3 . .
C26 C25 H25A 121.3 . .
C27 C26 C25 123.0(17) . .
C27 C26 H26A 118.5 . .
C25 C26 H26A 118.5 . .
C26 C27 C22 115.0(16) . .
C26 C27 C28 120.9(15) . .
C22 C27 C28 123.6(13) . .
C27 C28 C29 111.6(14) . .
C27 C28 C30 110.5(14) . .
C29 C28 C30 107.6(15) . .
C27 C28 H28A 109.0 . .
C29 C28 H28A 109.0 . .
C30 C28 H28A 109.0 . .
C28 C29 H29A 109.5 . .
C28 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C28 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C28 C30 H30A 109.5 . .
C28 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C28 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C23 C31 C32 111.3(15) . .
C23 C31 C33 111.7(14) . .
C32 C31 C33 104.8(18) . .
C23 C31 H31A 109.6 . .
C32 C31 H31A 109.6 . .
C33 C31 H31A 109.6 . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C31 C33 H33A 109.5 . .
C31 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C31 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
N3 C34 C35 123.9(12) . .
N3 C34 H34A 118.0 . .
C35 C34 H34A 118.0 . .
N4 C35 C34 123.9(12) . .
N4 C35 C36 105.7(12) . .
C34 C35 C36 130.1(14) . .
C37 C36 C35 108.3(14) . .
C37 C36 H36A 125.8 . .
C35 C36 H36A 125.8 . .
C36 C37 C38 108.7(13) . .
C36 C37 H37A 125.6 . .
C38 C37 H37A 125.6 . .
N4 C38 C37 109.2(13) . .
N4 C38 C39 117.7(11) . .
C37 C38 C39 132.8(12) . .
C40' C39 C38 121.0(11) . .
C40' C39 C41 123.0(16) . .
C38 C39 C41 114.3(17) . .
C40' C39 C40 57.7(9) . .
C38 C39 C40 115.5(12) . .
C41 C39 C40 109.6(9) . .
C40' C39 C42' 110.0(9) . .
C38 C39 C42' 108.7(14) . .
C41 C39 C42' 34.6(12) . .
C40 C39 C42' 133.6(14) . .
C40' C39 C42 50.4(9) . .
C38 C39 C42 99.5(12) . .
C41 C39 C42 109.1(9) . .
C40 C39 C42 108.0(8) . .
C42' C39 C42 77.0(11) . .
C40' C39 C41' 105.3(7) . .
C38 C39 C41' 106.3(9) . .
C41 C39 C41' 69.9(11) . .
C40 C39 C41' 50.7(9) . .
C42' C39 C41' 104.2(8) . .
C42 C39 C41' 151.9(11) . .
C39 C40 H40A 109.5 . .
C39 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C39 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C39 C41 H41A 109.5 . .
C39 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C39 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C39 C42 H42A 109.5 . .
C39 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C39 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C39 C40' H40D 109.5 . .
C39 C40' H40E 109.5 . .
H40D C40' H40E 109.5 . .
C39 C40' H40F 109.5 . .
H40D C40' H40F 109.5 . .
H40E C40' H40F 109.5 . .
C39 C41' H41D 109.5 . .
C39 C41' H41E 109.5 . .
H41D C41' H41E 109.5 . .
C39 C41' H41F 109.5 . .
H41D C41' H41F 109.5 . .
H41E C41' H41F 109.5 . .
C39 C42' H42D 109.5 . .
C39 C42' H42E 109.5 . .
H42D C42' H42E 109.5 . .
C39 C42' H42F 109.5 . .
H42D C42' H42F 109.5 . .
H42E C42' H42F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm1 O1 2.222(15) 2_765
Sm1 O1 2.269(16) .
Sm1 N2 2.493(9) .
Sm1 N4 2.498(10) .
Sm1 N3 2.521(9) .
Sm1 N1 2.562(11) .
O1 O1 1.29(3) 2_765
O1 Sm1 2.222(15) 2_765
N1 C13 1.329(14) .
N1 C1 1.492(15) .
N2 C17 1.373(16) .
N2 C14 1.403(16) .
N3 C34 1.320(15) .
N3 C22 1.509(16) .
N4 C38 1.347(16) .
N4 C35 1.381(15) .
C1 C6 1.41(2) .
C1 C2 1.437(19) .
C2 C3 1.42(2) .
C2 C10 1.51(2) .
C3 C4 1.34(3) .
C3 H3A 0.9300 .
C4 C5 1.48(3) .
C4 H4A 0.9300 .
C5 C6 1.43(2) .
C5 H5A 0.9300 .
C6 C7 1.55(2) .
C7 C8 1.48(2) .
C7 C9 1.53(2) .
C7 H7A 0.9800 .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 C11 1.48(2) .
C10 C12 1.54(2) .
C10 H10A 0.9800 .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C13 C14 1.384(18) .
C13 H13A 0.9300 .
C14 C15 1.475(18) .
C15 C16 1.363(19) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 C17 1.405(18) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C17 C18 1.56(2) .
C18 C20 1.56(2) .
C18 C19 1.58(2) .
C18 C21 1.59(3) .
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 C23 1.40(2) .
C22 C27 1.405(19) .
C23 C24 1.451(19) .
C23 C31 1.50(2) .
C24 C25 1.34(2) .
C24 H24A 0.9300 .
C25 C26 1.44(3) .
C25 H25A 0.9300 .
C26 C27 1.40(2) .
C26 H26A 0.9300 .
C27 C28 1.48(2) .
C28 C29 1.53(2) .
C28 C30 1.58(2) .
C28 H28A 0.9800 .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C31 C32 1.52(2) .
C31 C33 1.58(3) .
C31 H31A 0.9800 .
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 1.395(18) .
C34 H34A 0.9300 .
C35 C36 1.438(19) .
C36 C37 1.31(2) .
C36 H36A 0.9300 .
C37 C38 1.38(2) .
C37 H37A 0.9300 .
C38 C39 1.521(18) .
C39 C40' 1.519(9) .
C39 C41 1.525(10) .
C39 C40 1.531(9) .
C39 C42' 1.534(9) .
C39 C42 1.558(9) .
C39 C41' 1.613(9) .
C40 H40A 0.9600 .
C40 H40B 0.9600 .
C40 H40C 0.9600 .
C41 H41A 0.9600 .
C41 H41B 0.9600 .
C41 H41C 0.9600 .
C42 H42A 0.9600 .
C42 H42B 0.9600 .
C42 H42C 0.9600 .
C40' H40D 0.9600 .
C40' H40E 0.9600 .
C40' H40F 0.9600 .
C41' H41D 0.9600 .
C41' H41E 0.9600 .
C41' H41F 0.9600 .
C42' H42D 0.9600 .
C42' H42E 0.9600 .
C42' H42F 0.9600 .
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_4
N2 Sm1 O1 O1 170.8(4) . 2_765
N4 Sm1 O1 O1 -9.9(4) . 2_765
N3 Sm1 O1 O1 73.9(5) . 2_765
N1 Sm1 O1 O1 -128.2(5) . 2_765
O1 Sm1 O1 Sm1 38.6(16) 2_765 2_765
N2 Sm1 O1 Sm1 -150.6(14) . 2_765
N4 Sm1 O1 Sm1 28.8(16) . 2_765
N3 Sm1 O1 Sm1 112.5(13) . 2_765
N1 Sm1 O1 Sm1 -89.6(14) . 2_765
O1 Sm1 N1 C13 -114.5(11) 2_765 .
O1 Sm1 N1 C13 -68.0(10) . .
N2 Sm1 N1 C13 0.0(8) . .
N4 Sm1 N1 C13 162.4(9) . .
N3 Sm1 N1 C13 92.5(9) . .
O1 Sm1 N1 C1 58.5(14) 2_765 .
O1 Sm1 N1 C1 105.0(11) . .
N2 Sm1 N1 C1 173.0(12) . .
N4 Sm1 N1 C1 -24.6(11) . .
N3 Sm1 N1 C1 -94.5(11) . .
O1 Sm1 N2 C17 -30.3(16) 2_765 .
O1 Sm1 N2 C17 -36.1(15) . .
N4 Sm1 N2 C17 145.2(13) . .
N3 Sm1 N2 C17 84.9(14) . .
N1 Sm1 N2 C17 -171.6(15) . .
O1 Sm1 N2 C14 139.6(9) 2_765 .
O1 Sm1 N2 C14 133.7(9) . .
N4 Sm1 N2 C14 -45.0(11) . .
N3 Sm1 N2 C14 -105.2(8) . .
N1 Sm1 N2 C14 -1.8(7) . .
O1 Sm1 N3 C34 -77.5(10) 2_765 .
O1 Sm1 N3 C34 -111.1(9) . .
N2 Sm1 N3 C34 157.7(8) . .
N4 Sm1 N3 C34 1.7(8) . .
N1 Sm1 N3 C34 86.1(9) . .
O1 Sm1 N3 C22 92.2(12) 2_765 .
O1 Sm1 N3 C22 58.6(12) . .
N2 Sm1 N3 C22 -32.6(11) . .
N4 Sm1 N3 C22 171.4(12) . .
N1 Sm1 N3 C22 -104.2(11) . .
O1 Sm1 N4 C38 -62.7(14) 2_765 .
O1 Sm1 N4 C38 -57.3(15) . .
N2 Sm1 N4 C38 121.3(13) . .
N3 Sm1 N4 C38 -172.9(14) . .
N1 Sm1 N4 C38 81.1(13) . .
O1 Sm1 N4 C35 108.0(9) 2_765 .
O1 Sm1 N4 C35 113.4(9) . .
N2 Sm1 N4 C35 -68.0(11) . .
N3 Sm1 N4 C35 -2.2(7) . .
N1 Sm1 N4 C35 -108.2(8) . .
C13 N1 C1 C6 66.6(15) . .
Sm1 N1 C1 C6 -106.3(13) . .
C13 N1 C1 C2 -110.7(13) . .
Sm1 N1 C1 C2 76.5(13) . .
C6 C1 C2 C3 5.0(18) . .
N1 C1 C2 C3 -177.9(11) . .
C6 C1 C2 C10 -171.1(12) . .
N1 C1 C2 C10 6.0(17) . .
C1 C2 C3 C4 -2(2) . .
C10 C2 C3 C4 173.9(17) . .
C2 C3 C4 C5 1(3) . .
C3 C4 C5 C6 -2(3) . .
C2 C1 C6 C5 -6(2) . .
N1 C1 C6 C5 176.7(13) . .
C2 C1 C6 C7 176.3(13) . .
N1 C1 C6 C7 -0.8(19) . .
C4 C5 C6 C1 5(3) . .
C4 C5 C6 C7 -177.6(17) . .
C1 C6 C7 C8 -101.4(18) . .
C5 C6 C7 C8 81(2) . .
C1 C6 C7 C9 137.1(15) . .
C5 C6 C7 C9 -40(2) . .
C3 C2 C10 C11 46.3(17) . .
C1 C2 C10 C11 -137.8(13) . .
C3 C2 C10 C12 -82.7(18) . .
C1 C2 C10 C12 93.1(17) . .
C1 N1 C13 C14 -172.5(12) . .
Sm1 N1 C13 C14 2.1(16) . .
N1 C13 C14 N2 -4(2) . .
N1 C13 C14 C15 175.1(13) . .
C17 N2 C14 C13 177.6(13) . .
Sm1 N2 C14 C13 3.9(15) . .
C17 N2 C14 C15 -2.0(14) . .
Sm1 N2 C14 C15 -175.7(9) . .
C13 C14 C15 C16 -177.3(14) . .
N2 C14 C15 C16 2.3(16) . .
C14 C15 C16 C17 -1.7(17) . .
C14 N2 C17 C16 1.0(15) . .
Sm1 N2 C17 C16 171.1(10) . .
C14 N2 C17 C18 -178.5(12) . .
Sm1 N2 C17 C18 -8(2) . .
C15 C16 C17 N2 0.5(17) . .
C15 C16 C17 C18 179.9(14) . .
N2 C17 C18 C20 -161.6(17) . .
C16 C17 C18 C20 19(2) . .
N2 C17 C18 C19 87.4(19) . .
C16 C17 C18 C19 -92.0(19) . .
N2 C17 C18 C21 -40.6(18) . .
C16 C17 C18 C21 140.0(16) . .
C34 N3 C22 C23 71.5(14) . .
Sm1 N3 C22 C23 -98.1(14) . .
C34 N3 C22 C27 -112.3(13) . .
Sm1 N3 C22 C27 78.1(14) . .
C27 C22 C23 C24 0(2) . .
N3 C22 C23 C24 175.3(13) . .
C27 C22 C23 C31 -174.2(13) . .
N3 C22 C23 C31 1.5(19) . .
C22 C23 C24 C25 6(3) . .
C31 C23 C24 C25 179.5(19) . .
C23 C24 C25 C26 -8(3) . .
C24 C25 C26 C27 6(3) . .
C25 C26 C27 C22 -2(2) . .
C25 C26 C27 C28 171.2(16) . .
C23 C22 C27 C26 -1(2) . .
N3 C22 C27 C26 -177.1(12) . .
C23 C22 C27 C28 -173.8(13) . .
N3 C22 C27 C28 10.3(18) . .
C26 C27 C28 C29 -67(2) . .
C22 C27 C28 C29 104.9(18) . .
C26 C27 C28 C30 52.6(18) . .
C22 C27 C28 C30 -135.4(14) . .
C22 C23 C31 C32 -104.5(18) . .
C24 C23 C31 C32 82(2) . .
C22 C23 C31 C33 138.7(19) . .
C24 C23 C31 C33 -35(2) . .
C22 N3 C34 C35 -173.1(12) . .
Sm1 N3 C34 C35 -1.0(16) . .
C38 N4 C35 C34 176.7(12) . .
Sm1 N4 C35 C34 2.8(15) . .
C38 N4 C35 C36 1.5(15) . .
Sm1 N4 C35 C36 -172.5(9) . .
N3 C34 C35 N4 -1(2) . .
N3 C34 C35 C36 172.7(15) . .
N4 C35 C36 C37 -2.2(18) . .
C34 C35 C36 C37 -177.0(14) . .
C35 C36 C37 C38 2(2) . .
C35 N4 C38 C37 -0.2(15) . .
Sm1 N4 C38 C37 170.6(10) . .
C35 N4 C38 C39 -174.7(10) . .
Sm1 N4 C38 C39 -4(2) . .
C36 C37 C38 N4 -1.2(19) . .
C36 C37 C38 C39 172.1(15) . .
N4 C38 C39 C40' -79.0(15) . .
C37 C38 C39 C40' 108.2(17) . .
N4 C38 C39 C41 115.7(14) . .
C37 C38 C39 C41 -57(2) . .
N4 C38 C39 C40 -12.9(17) . .
C37 C38 C39 C40 174.3(16) . .
N4 C38 C39 C42' 152.5(12) . .
C37 C38 C39 C42' -20(2) . .
N4 C38 C39 C42 -128.2(13) . .
C37 C38 C39 C42 59.0(19) . .
N4 C38 C39 C41' 40.8(14) . .
C37 C38 C39 C41' -132.0(16) . .
