#------------------------------------------------------------------------------
#$Date: 2025-08-21 14:03:24 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301848 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/14/7021456.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_7021456
loop_
_publ_author_name
'Zou, Xiaoyan'
'Li, Mingjie'
'Yan, Pengfei'
'Zhang, Juwen'
'Hou, Guangfeng'
'Li, Guangming'
_publ_section_title
;
 Systematic study on the structures of salen type lanthanide complexes
 tuned by lanthanide contraction and corresponding luminescence.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9482
_journal_page_last               9489
_journal_paper_doi               10.1039/c3dt50534k
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C68 H72 N14 O26 Sm2, 2(C H2 Cl2), 2(C H4 O)'
_chemical_formula_sum            'C72 H84 Cl4 N14 O28 Sm2'
_chemical_formula_weight         2036.03
_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                91.91(3)
_cell_angle_beta                 106.88(3)
_cell_angle_gamma                92.56(3)
_cell_formula_units_Z            1
_cell_length_a                   10.958(2)
_cell_length_b                   10.997(2)
_cell_length_c                   18.676(4)
_cell_measurement_reflns_used    16285
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.01
_cell_volume                     2148.9(8)
_computing_cell_refinement       'RAPID-AUTO (Rigaku 1998 RAPID-AUTO)'
_computing_data_collection       'RAPID-AUTO (Rigaku 1998 RAPID-AUTO)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       'ω scan'
_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  0.0750
_diffrn_reflns_av_unetI/netI     0.1033
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            21218
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.01
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.563
_exptl_absorpt_correction_T_max  0.6635
_exptl_absorpt_correction_T_min  0.5653
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1030
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.29
_refine_diff_density_max         1.180
_refine_diff_density_min         -0.993
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         9748
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0921
_refine_ls_R_factor_gt           0.0592
_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)+(0.0482P)²+3.8466P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1272
_refine_ls_wR_factor_ref         0.1443
_reflns_number_gt                7080
_reflns_number_total             9748
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt50534k.txt
_cod_data_source_block           zxy-4
_cod_original_cell_volume        2148.9(7)
_cod_database_code               7021456
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
C1 C 0.2035(6) 0.6970(6) 0.2182(4) 0.0439(14) Uani 1 1 d .
C2 C 0.1913(7) 0.8018(6) 0.1751(5) 0.0589(19) Uani 1 1 d .
H2 H 0.2609 0.8317 0.1607 0.071 Uiso 1 1 calc R
C3 C 0.0786(8) 0.8605(7) 0.1539(5) 0.066(2) Uani 1 1 d .
H3 H 0.0737 0.9285 0.1251 0.079 Uiso 1 1 calc R
C4 C -0.0267(8) 0.8209(7) 0.1745(5) 0.067(2) Uani 1 1 d .
H4 H -0.1017 0.8620 0.1598 0.080 Uiso 1 1 calc R
C5 C -0.0204(7) 0.7211(7) 0.2165(4) 0.0555(18) Uani 1 1 d .
H5 H -0.0917 0.6945 0.2304 0.067 Uiso 1 1 calc R
C6 C 0.0933(6) 0.6573(6) 0.2393(4) 0.0434(14) Uani 1 1 d .
C7 C 0.0954(6) 0.5596(6) 0.2864(4) 0.0481(15) Uani 1 1 d .
H7 H 0.0204 0.5391 0.2980 0.058 Uiso 1 1 calc R
C8 C 0.1953(7) 0.4018(6) 0.3697(4) 0.0483(16) Uani 1 1 d .
H8A H 0.2181 0.3252 0.3512 0.058 Uiso 1 1 calc R
H8B H 0.1110 0.3897 0.3762 0.058 Uiso 1 1 calc R
C9 C 0.2910(7) 0.4404(6) 0.4442(4) 0.0471(15) Uani 1 1 d .
H9A H 0.3739 0.4581 0.4367 0.057 Uiso 1 1 calc R
H9B H 0.2991 0.3738 0.4777 0.057 Uiso 1 1 calc R
C10 C 0.2513(7) 0.5530(6) 0.4803(4) 0.0502(16) Uani 1 1 d .
H10A H 0.2370 0.6179 0.4453 0.060 Uiso 1 1 calc R
H10B H 0.1717 0.5336 0.4914 0.060 Uiso 1 1 calc R
C11 C 0.3933(6) 0.7055(6) 0.5658(4) 0.0458(15) Uani 1 1 d .
H11 H 0.3611 0.7635 0.5312 0.055 Uiso 1 1 calc R
C12 C 0.4871(7) 0.7465(5) 0.6328(4) 0.0447(15) Uani 1 1 d .
C13 C 0.5271(8) 0.8712(6) 0.6433(5) 0.064(2) Uani 1 1 d .
H13 H 0.4926 0.9245 0.6061 0.077 Uiso 1 1 calc R
C14 C 0.6138(10) 0.9131(7) 0.7060(6) 0.078(3) Uani 1 1 d .
H14 H 0.6383 0.9958 0.7121 0.094 Uiso 1 1 calc R
C15 C 0.6686(9) 0.8367(6) 0.7625(5) 0.067(2) Uani 1 1 d .
H15 H 0.7292 0.8682 0.8058 0.080 Uiso 1 1 calc R
C16 C 0.6331(7) 0.7131(6) 0.7545(4) 0.0510(16) Uani 1 1 d .
H16 H 0.6708 0.6619 0.7923 0.061 Uiso 1 1 calc R
C17 C 0.5415(6) 0.6656(5) 0.6903(4) 0.0402(14) Uani 1 1 d .
C18 C 0.4263(7) 0.4922(7) 0.0916(4) 0.0559(18) Uani 1 1 d .
C19 C 0.3423(8) 0.5735(9) 0.0481(5) 0.071(2) Uani 1 1 d .
H19 H 0.3343 0.6495 0.0691 0.086 Uiso 1 1 calc R
C20 C 0.2734(10) 0.5433(13) -0.0236(6) 0.097(3) Uani 1 1 d .
H20 H 0.2197 0.5995 -0.0506 0.117 Uiso 1 1 calc R
C21 C 0.2804(11) 0.4316(15) -0.0578(5) 0.106(4) Uani 1 1 d .
H21 H 0.2316 0.4123 -0.1069 0.127 Uiso 1 1 calc R
C22 C 0.3593(11) 0.3514(11) -0.0186(6) 0.090(3) Uani 1 1 d .
H22 H 0.3650 0.2762 -0.0413 0.108 Uiso 1 1 calc R
C23 C 0.4339(8) 0.3784(8) 0.0565(5) 0.065(2) Uani 1 1 d .
C24 C 0.5141(9) 0.2917(8) 0.0952(5) 0.072(2) Uani 1 1 d .
H24 H 0.5096 0.2157 0.0709 0.087 Uiso 1 1 calc R
C25 C 0.6747(9) 0.2148(8) 0.2057(6) 0.080(3) Uani 1 1 d .
H25A H 0.6454 0.1346 0.1821 0.097 Uiso 1 1 calc R
H25B H 0.6651 0.2156 0.2557 0.097 Uiso 1 1 calc R
C26 C 0.8133(9) 0.2376(9) 0.2111(6) 0.083(3) Uani 1 1 d .
H26A H 0.8428 0.3177 0.2346 0.100 Uiso 1 1 calc R
H26B H 0.8231 0.2364 0.1611 0.100 Uiso 1 1 calc R
C27 C 0.8948(11) 0.1419(10) 0.2563(6) 0.098(3) Uani 1 1 d .
H27A H 0.8593 0.0611 0.2365 0.118 Uiso 1 1 calc R
H27B H 0.9808 0.1507 0.2519 0.118 Uiso 1 1 calc R
C28 C 0.8517(8) 0.0709(8) 0.3659(6) 0.078(3) Uani 1 1 d .
H28 H 0.8118 0.0021 0.3367 0.093 Uiso 1 1 calc R
C29 C 0.8579(8) 0.0781(8) 0.4444(6) 0.072(2) Uani 1 1 d .
C30 C 0.7989(9) -0.0129(10) 0.4745(7) 0.093(3) Uani 1 1 d .
H30 H 0.7559 -0.0789 0.4436 0.111 Uiso 1 1 calc R
C31 C 0.8020(13) -0.0083(13) 0.5486(9) 0.115(4) Uani 1 1 d .
H31 H 0.7599 -0.0693 0.5672 0.138 Uiso 1 1 calc R
C32 C 0.8678(12) 0.0870(14) 0.5944(7) 0.104(4) Uani 1 1 d .
H32 H 0.8716 0.0901 0.6448 0.125 Uiso 1 1 calc R
C33 C 0.9281(12) 0.1778(10) 0.5670(7) 0.100(4) Uani 1 1 d .
H33 H 0.9741 0.2408 0.5995 0.120 Uiso 1 1 calc R
C34 C 0.9219(9) 0.1779(9) 0.4917(6) 0.078(3) Uani 1 1 d .
C35 C 0.0530(13) 0.3162(10) 0.0330(7) 0.111(4) Uani 1 1 d .
H35A H -0.0189 0.3339 -0.0091 0.133 Uiso 1 1 calc R
H35B H 0.1292 0.3222 0.0165 0.133 Uiso 1 1 calc R
Cl1 Cl 0.0679(3) 0.4248(3) 0.10387(19) 0.1177(10) Uani 1 1 d .
Cl2 Cl 0.0317(6) 0.1733(4) 0.0564(3) 0.196(2) Uani 1 1 d .
N1 N 0.1933(5) 0.4956(5) 0.3151(3) 0.0463(13) Uani 1 1 d D
H111 H 0.260(5) 0.513(7) 0.298(4) 0.069 Uiso 1 1 d D
N2 N 0.3484(6) 0.5942(5) 0.5486(3) 0.0459(12) Uani 1 1 d D
H121 H 0.388(7) 0.548(6) 0.586(3) 0.069 Uiso 1 1 d D
N3 N 0.5943(7) 0.3074(6) 0.1619(4) 0.0660(18) Uani 1 1 d D
H131 H 0.586(9) 0.379(4) 0.185(5) 0.099 Uiso 1 1 d D
N4 N 0.8989(8) 0.1556(7) 0.3355(5) 0.081(2) Uani 1 1 d .
N5 N 0.4957(6) 0.7883(5) 0.3960(4) 0.0575(16) Uani 1 1 d .
N6 N 0.6097(6) 0.8334(5) 0.1863(4) 0.0534(15) Uani 1 1 d .
N7 N 0.7872(5) 0.5544(5) 0.3434(3) 0.0489(13) Uani 1 1 d .
O1 O 0.3076(4) 0.6396(4) 0.2381(3) 0.0494(11) Uani 1 1 d .
O2 O 0.5087(5) 0.5486(4) 0.6809(3) 0.0508(11) Uani 1 1 d .
O3 O 0.4952(5) 0.5213(4) 0.1598(3) 0.0536(12) Uani 1 1 d .
O4 O 0.9755(11) 0.2690(6) 0.4664(5) 0.120(3) Uani 1 1 d .
H4A H 0.9653 0.2567 0.4214 0.180 Uiso 1 1 calc R
O5 O 0.4771(5) 0.6737(4) 0.3951(3) 0.0534(12) Uani 1 1 d .
O6 O 0.4850(8) 0.8542(5) 0.4465(4) 0.104(3) Uani 1 1 d .
O7 O 0.5283(6) 0.8291(4) 0.3415(3) 0.0629(15) Uani 1 1 d .
O8 O 0.4938(5) 0.8070(5) 0.1758(3) 0.0644(14) Uani 1 1 d .
O9 O 0.6442(6) 0.9116(5) 0.1500(4) 0.088(2) Uani 1 1 d .
O10 O 0.6879(5) 0.7790(5) 0.2356(3) 0.0666(15) Uani 1 1 d .
O11 O 0.7278(4) 0.6246(4) 0.3756(3) 0.0510(11) Uani 1 1 d .
O12 O 0.8899(5) 0.5157(6) 0.3766(3) 0.0738(17) Uani 1 1 d .
O13 O 0.7332(5) 0.5265(5) 0.2750(3) 0.0597(13) Uani 1 1 d .
O14 O 0.620(2) -0.009(2) 0.9328(13) 0.396(14) Uiso 1 1 d D
H14A H 0.6719 -0.0511 0.9207 0.595 Uiso 1 1 d R
C36 C 0.698(2) 0.0582(18) 1.0003(11) 0.199(8) Uiso 1 1 d D
H36A H 0.7863 0.0464 1.0066 0.299 Uiso 1 1 calc R
H36B H 0.6748 0.0291 1.0429 0.299 Uiso 1 1 calc R
H36C H 0.6827 0.1433 0.9960 0.299 Uiso 1 1 calc R
Sm1 Sm 0.52570(3) 0.63608(3) 0.269291(19) 0.03624(10) 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'
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'
Cl Cl 0.1484 0.1585 '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 C1 C2 122.8(6) . .
O1 C1 C6 121.1(6) . .
C2 C1 C6 116.1(6) . .
C3 C2 C1 121.6(7) . .
C3 C2 H2 119.2 . .
C1 C2 H2 119.2 . .
C4 C3 C2 121.6(7) . .
C4 C3 H3 119.2 . .
C2 C3 H3 119.2 . .
C5 C4 C3 119.6(7) . .
C5 C4 H4 120.2 . .
C3 C4 H4 120.2 . .
C4 C5 C6 121.0(7) . .
C4 C5 H5 119.5 . .
C6 C5 H5 119.5 . .
C7 C6 C5 117.9(6) . .
C7 C6 C1 121.8(6) . .
C5 C6 C1 120.2(6) . .
N1 C7 C6 125.7(6) . .
N1 C7 H7 117.2 . .
C6 C7 H7 117.2 . .
N1 C8 C9 110.1(5) . .
N1 C8 H8A 109.6 . .
C9 C8 H8A 109.6 . .
N1 C8 H8B 109.6 . .
C9 C8 H8B 109.6 . .
H8A C8 H8B 108.2 . .
C8 C9 C10 111.8(5) . .
C8 C9 H9A 109.3 . .
C10 C9 H9A 109.3 . .
C8 C9 H9B 109.3 . .
C10 C9 H9B 109.3 . .
H9A C9 H9B 107.9 . .
N2 C10 C9 111.1(5) . .
N2 C10 H10A 109.4 . .
C9 C10 H10A 109.4 . .
N2 C10 H10B 109.4 . .
C9 C10 H10B 109.4 . .
H10A C10 H10B 108.0 . .
N2 C11 C12 125.6(6) . .
N2 C11 H11 117.2 . .
C12 C11 H11 117.2 . .
C13 C12 C11 119.0(6) . .
C13 C12 C17 119.1(7) . .
C11 C12 C17 121.9(6) . .
C14 C13 C12 120.5(7) . .
C14 C13 H13 119.8 . .
C12 C13 H13 119.8 . .
C13 C14 C15 121.6(8) . .
C13 C14 H14 119.2 . .
C15 C14 H14 119.2 . .
C14 C15 C16 120.0(8) . .
C14 C15 H15 120.0 . .
C16 C15 H15 120.0 . .
C15 C16 C17 120.4(7) . .
C15 C16 H16 119.8 . .
C17 C16 H16 119.8 . .
O2 C17 C16 121.3(6) . .
O2 C17 C12 120.3(6) . .
C16 C17 C12 118.4(6) . .
O3 C18 C23 121.6(7) . .
O3 C18 C19 122.0(8) . .
C23 C18 C19 116.4(8) . .
C20 C19 C18 121.5(10) . .
C20 C19 H19 119.3 . .
C18 C19 H19 119.3 . .
C19 C20 C21 122.0(11) . .
C19 C20 H20 119.0 . .
C21 C20 H20 119.0 . .
C22 C21 C20 118.6(10) . .
C22 C21 H21 120.7 . .
C20 C21 H21 120.7 . .
C21 C22 C23 121.7(10) . .
C21 C22 H22 119.2 . .
C23 C22 H22 119.2 . .
C24 C23 C18 120.6(8) . .
C24 C23 C22 119.7(9) . .
C18 C23 C22 119.8(9) . .
N3 C24 C23 126.1(8) . .
N3 C24 H24 116.9 . .
C23 C24 H24 116.9 . .
N3 C25 C26 112.0(8) . .
N3 C25 H25A 109.2 . .
C26 C25 H25A 109.2 . .
N3 C25 H25B 109.2 . .
C26 C25 H25B 109.2 . .
H25A C25 H25B 107.9 . .
C25 C26 C27 111.4(9) . .
C25 C26 H26A 109.3 . .
C27 C26 H26A 109.3 . .
C25 C26 H26B 109.3 . .
C27 C26 H26B 109.3 . .
H26A C26 H26B 108.0 . .
N4 C27 C26 110.4(7) . .
N4 C27 H27A 109.6 . .
C26 C27 H27A 109.6 . .
N4 C27 H27B 109.6 . .
C26 C27 H27B 109.6 . .
H27A C27 H27B 108.1 . .
N4 C28 C29 122.2(9) . .
N4 C28 H28 118.9 . .
C29 C28 H28 118.9 . .
C30 C29 C34 118.5(10) . .
C30 C29 C28 120.5(10) . .
C34 C29 C28 121.1(9) . .
C31 C30 C29 121.9(12) . .
C31 C30 H30 119.0 . .
C29 C30 H30 119.0 . .
C32 C31 C30 119.1(13) . .
C32 C31 H31 120.5 . .
C30 C31 H31 120.5 . .
C31 C32 C33 120.7(12) . .
C31 C32 H32 119.6 . .
C33 C32 H32 119.6 . .
C32 C33 C34 121.3(12) . .
C32 C33 H33 119.4 . .
C34 C33 H33 119.4 . .
O4 C34 C33 119.9(10) . .
O4 C34 C29 121.7(10) . .
C33 C34 C29 118.4(11) . .
Cl2 C35 Cl1 114.5(7) . .
Cl2 C35 H35A 108.6 . .
Cl1 C35 H35A 108.6 . .
Cl2 C35 H35B 108.6 . .
Cl1 C35 H35B 108.6 . .
H35A C35 H35B 107.6 . .
C7 N1 C8 123.9(5) . .
C7 N1 H111 114(5) . .
C8 N1 H111 122(5) . .
C11 N2 C10 125.3(6) . .
C11 N2 H121 108(5) . .
C10 N2 H121 127(5) . .
C24 N3 C25 127.0(8) . .
C24 N3 H131 112(6) . .
C25 N3 H131 120(6) . .
C28 N4 C27 120.2(9) . .
O6 N5 O7 122.1(6) . .
O6 N5 O5 122.1(6) . .
O7 N5 O5 115.9(5) . .
O6 N5 Sm1 177.5(5) . .
O7 N5 Sm1 55.4(3) . .
O5 N5 Sm1 60.4(3) . .
O9 N6 O8 120.4(7) . .
O9 N6 O10 121.9(7) . .
O8 N6 O10 117.7(5) . .
O9 N6 Sm1 177.6(5) . .
O8 N6 Sm1 59.5(3) . .
O10 N6 Sm1 58.3(3) . .
O12 N7 O13 121.8(6) . .
O12 N7 O11 122.1(6) . .
O13 N7 O11 116.2(5) . .
O12 N7 Sm1 175.3(4) . .
O13 N7 Sm1 59.9(3) . .
O11 N7 Sm1 56.5(3) . .
C1 O1 Sm1 151.3(4) . .
C17 O2 Sm1 149.9(4) . 2_666
C18 O3 Sm1 149.3(5) . .
C34 O4 H4A 109.5 . .
N5 O5 Sm1 94.3(4) . .
N5 O7 Sm1 99.7(4) . .
N6 O8 Sm1 95.8(4) . .
N6 O10 Sm1 97.0(4) . .
N7 O11 Sm1 98.6(4) . .
N7 O13 Sm1 95.2(3) . .
C36 O14 H14A 103.3 . .
O14 C36 H36A 109.5 . .
O14 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
O14 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
O1 Sm1 O3 86.61(18) . .
O1 Sm1 O2 83.47(16) . 2_666
O3 Sm1 O2 84.57(16) . 2_666
O1 Sm1 O7 85.59(18) . .
O3 Sm1 O7 153.12(17) . .
O2 Sm1 O7 119.93(16) 2_666 .
O1 Sm1 O11 144.88(15) . .
O3 Sm1 O11 120.46(16) . .
O2 Sm1 O11 77.91(16) 2_666 .
O7 Sm1 O11 78.48(18) . .
O1 Sm1 O10 130.07(16) . .
O3 Sm1 O10 90.93(19) . .
O2 Sm1 O10 145.92(17) 2_666 .
O7 Sm1 O10 74.80(17) . .
O11 Sm1 O10 75.43(17) . .
O1 Sm1 O8 81.29(16) . .
O3 Sm1 O8 80.26(18) . .
O2 Sm1 O8 159.04(18) 2_666 .
O7 Sm1 O8 73.14(17) . .
O11 Sm1 O8 122.38(17) . .
O10 Sm1 O8 49.31(17) . .
O1 Sm1 O5 75.21(17) . .
O3 Sm1 O5 149.98(17) . .
O2 Sm1 O5 69.98(15) 2_666 .
O7 Sm1 O5 50.14(15) . .
O11 Sm1 O5 70.52(15) . .
O10 Sm1 O5 119.07(17) . .
O8 Sm1 O5 119.23(16) . .
O1 Sm1 O13 151.67(17) . .
O3 Sm1 O13 71.07(17) . .
O2 Sm1 O13 77.39(17) 2_666 .
O7 Sm1 O13 122.08(19) . .
O11 Sm1 O13 49.71(16) . .
O10 Sm1 O13 69.24(17) . .
O8 Sm1 O13 110.73(17) . .
O5 Sm1 O13 116.33(16) . .
O1 Sm1 N5 79.23(18) . .
O3 Sm1 N5 165.77(18) . .
O2 Sm1 N5 95.18(16) 2_666 .
O7 Sm1 N5 24.87(15) . .
O11 Sm1 N5 73.17(17) . .
O10 Sm1 N5 97.03(18) . .
O8 Sm1 N5 96.00(17) . .
O5 Sm1 N5 25.27(14) . .
O13 Sm1 N5 122.82(18) . .
O1 Sm1 N6 105.83(17) . .
O3 Sm1 N6 84.26(17) . .
O2 Sm1 N6 164.99(15) 2_666 .
O7 Sm1 N6 73.24(15) . .
O11 Sm1 N6 99.28(17) . .
O10 Sm1 N6 24.68(16) . .
O8 Sm1 N6 24.66(16) . .
O5 Sm1 N6 123.34(15) . .
O13 Sm1 N6 89.50(16) . .
N5 Sm1 N6 98.10(16) . .
O1 Sm1 N7 158.21(15) . .
O3 Sm1 N7 95.62(17) . .
O2 Sm1 N7 75.20(16) 2_666 .
O7 Sm1 N7 101.09(19) . .
O11 Sm1 N7 24.91(15) . .
O10 Sm1 N7 71.65(16) . .
O8 Sm1 N7 120.48(16) . .
O5 Sm1 N7 93.05(16) . .
O13 Sm1 N7 24.86(15) . .
N5 Sm1 N7 98.08(18) . .
N6 Sm1 N7 95.97(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.292(7) .
C1 C2 1.417(9) .
C1 C6 1.431(8) .
C2 C3 1.379(10) .
C2 H2 0.9300 .
C3 C4 1.376(11) .
C3 H3 0.9300 .
C4 C5 1.362(11) .
C4 H4 0.9300 .
C5 C6 1.420(9) .
C5 H5 0.9300 .
C6 C7 1.407(9) .
C7 N1 1.300(8) .
C7 H7 0.9300 .
C8 N1 1.472(8) .
C8 C9 1.513(9) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C10 1.530(9) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 N2 1.448(9) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 N2 1.292(8) .
C11 C12 1.414(10) .
C11 H11 0.9300 .
C12 C13 1.410(9) .
C12 C17 1.429(8) .
C13 C14 1.329(12) .
C13 H13 0.9300 .
C14 C15 1.383(12) .
C14 H14 0.9300 .
C15 C16 1.388(9) .
C15 H15 0.9300 .
C16 C17 1.389(9) .
C16 H16 0.9300 .
C17 O2 1.312(7) .
C18 O3 1.299(9) .
C18 C23 1.411(11) .
C18 C19 1.412(11) .
C19 C20 1.354(13) .
C19 H19 0.9300 .
C20 C21 1.381(16) .
C20 H20 0.9300 .
C21 C22 1.343(16) .
C21 H21 0.9300 .
C22 C23 1.417(13) .
C22 H22 0.9300 .
C23 C24 1.399(12) .
C24 N3 1.301(11) .
C24 H24 0.9300 .
C25 N3 1.483(11) .
C25 C26 1.501(13) .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C26 C27 1.524(13) .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C27 N4 1.469(12) .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C28 N4 1.274(12) .
C28 C29 1.447(13) .
C28 H28 0.9300 .
C29 C30 1.388(13) .
C29 C34 1.408(13) .
C30 C31 1.372(16) .
C30 H30 0.9300 .
C31 C32 1.366(17) .
C31 H31 0.9300 .
C32 C33 1.367(16) .
C32 H32 0.9300 .
C33 C34 1.389(14) .
C33 H33 0.9300 .
C34 O4 1.309(12) .
C35 Cl2 1.670(11) .
C35 Cl1 1.720(11) .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
N1 H111 0.897(10) .
N2 H121 0.898(10) .
N3 H131 0.900(10) .
N5 O6 1.205(7) .
N5 O7 1.262(7) .
N5 O5 1.266(7) .
N5 Sm1 2.958(6) .
N6 O9 1.226(7) .
N6 O8 1.246(7) .
N6 O10 1.250(8) .
N6 Sm1 2.972(5) .
N7 O12 1.220(7) .
N7 O13 1.262(7) .
N7 O11 1.274(7) .
N7 Sm1 2.990(6) .
O1 Sm1 2.292(4) .
O2 Sm1 2.323(4) 2_666
O3 Sm1 2.297(4) .
O4 H4A 0.8200 .
O5 Sm1 2.580(4) .
O7 Sm1 2.471(5) .
O8 Sm1 2.574(5) .
O10 Sm1 2.548(5) .
O11 Sm1 2.520(5) .
O13 Sm1 2.598(5) .
O14 C36 1.455(10) .
O14 H14A 0.8200 .
C36 H36A 0.9600 .
C36 H36B 0.9600 .
C36 H36C 0.9600 .
Sm1 O2 2.323(4) 2_666
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H111 O1 0.897(10) 1.96(5) 2.676(7) 136(7) .
N1 H111 O2 0.897(10) 2.57(5) 3.303(7) 139(6) 2_666
N2 H121 O2 0.898(10) 1.87(5) 2.661(7) 145(7) .
N2 H121 O11 0.898(10) 2.47(7) 3.037(7) 121(6) 2_666
N3 H131 O3 0.900(10) 1.89(7) 2.632(8) 138(9) .
N3 H131 O13 0.900(10) 2.47(7) 3.170(9) 135(8) .
O4 H4A N4 0.82 1.86 2.598(11) 148.5 .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139159478
