#------------------------------------------------------------------------------
#$Date: 2017-10-10 08:22:23 +0300 (Tue, 10 Oct 2017) $
#$Revision: 201885 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/93/7229306.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_7229306
loop_
_publ_author_name
'Lin, Shuang-Yan'
'Wu, Jianfeng'
'Xu, Zhikun'
_publ_section_title
;
 The effect of additional methyl on the magnetic relaxation and toroidal
 moment of Dy6 complex
;
_journal_issue                   75
_journal_name_full               'RSC Adv.'
_journal_page_first              47520
_journal_paper_doi               10.1039/C7RA09619D
_journal_volume                  7
_journal_year                    2017
_chemical_formula_sum            'C70 H94 N8 O23 Sm6'
_chemical_formula_weight         2317.63
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-08-02 deposited with the CCDC.
2017-10-03 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 92.6340(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.6094(11)
_cell_length_b                   17.2180(10)
_cell_length_c                   25.3390(14)
_cell_measurement_reflns_used    5200
_cell_measurement_temperature    185(2)
_cell_measurement_theta_max      26.07
_cell_measurement_theta_min      2.24
_cell_volume                     8110.5(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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      185(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and 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  0.0744
_diffrn_reflns_av_sigmaI/netI    0.0921
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            22386
_diffrn_reflns_theta_full        26.10
_diffrn_reflns_theta_max         26.10
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    4.348
_exptl_absorpt_correction_T_max  0.6703
_exptl_absorpt_correction_T_min  0.6018
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.898
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4504
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.116
_refine_diff_density_min         -1.069
_refine_diff_density_rms         0.316
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     492
_refine_ls_number_reflns         8038
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0887
_refine_ls_R_factor_gt           0.0495
_refine_ls_shift/su_max          0.058
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0639P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1146
_refine_ls_wR_factor_ref         0.1394
_reflns_number_gt                5283
_reflns_number_total             8038
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ra09619d2.cif
_cod_data_source_block           1_CCDC1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7229306
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Sm1 Sm 1.0000 0.39622(4) 0.7500 0.0340(2) Uani 1 2 d S
Sm2 Sm 0.97133(3) 0.21201(3) 0.813902(19) 0.02370(14) Uani 1 1 d .
Sm3 Sm 1.01642(3) 0.01927(3) 0.81743(2) 0.02597(15) Uani 1 1 d .
Sm4 Sm 1.0000 -0.16589(4) 0.7500 0.0390(2) Uani 1 2 d S
N1 N 0.8374(5) 0.2255(6) 0.8027(4) 0.046(3) Uani 1 1 d .
N2 N 0.9831(5) -0.0200(5) 0.9097(4) 0.046(2) Uani 1 1 d .
N3 N 0.9847(5) 0.2534(5) 0.9106(3) 0.043(2) Uani 1 1 d .
N4 N 1.1524(5) 0.0138(6) 0.8278(4) 0.057(3) Uani 1 1 d .
O1 O 1.0000 0.1143(5) 0.7500 0.0211(19) Uani 1 2 d S
O2 O 0.9148(3) 0.0962(4) 0.8461(3) 0.0295(16) Uani 1 1 d .
O3 O 0.9339(3) 0.2732(4) 0.7302(2) 0.0269(15) Uani 1 1 d .
O4 O 1.0310(4) -0.1150(4) 0.8336(3) 0.0376(17) Uani 1 1 d .
O5 O 1.0617(3) 0.1330(4) 0.8609(3) 0.0327(16) Uani 1 1 d .
O6 O 0.9561(4) 0.3463(4) 0.8278(3) 0.0365(17) Uani 1 1 d .
O7 O 1.0701(3) -0.0425(4) 0.7416(3) 0.0302(16) Uani 1 1 d .
O8 O 0.8838(5) 0.4636(5) 0.7359(4) 0.069(3) Uani 1 1 d .
O9 O 0.9717(7) 0.5030(5) 0.6883(4) 0.083(3) Uani 1 1 d .
O10 O 0.9586(5) -0.2697(5) 0.8091(4) 0.076(3) Uani 1 1 d .
O11 O 0.8845(5) -0.2408(5) 0.7427(4) 0.064(3) Uani 1 1 d .
O12 O 0.9452(17) 0.6617(18) 0.9240(12) 0.330(15) Uani 1 1 d U
H12A H 0.9677 0.6876 0.9475 0.494 Uiso 1 1 calc R
C1 C 0.8693(5) 0.1009(6) 0.8840(4) 0.031(2) Uani 1 1 d .
C2 C 0.8085(5) 0.1499(6) 0.8790(4) 0.032(2) Uani 1 1 d .
C3 C 0.7611(6) 0.1556(7) 0.9206(5) 0.047(3) Uani 1 1 d .
H3 H 0.7217 0.1906 0.9172 0.056 Uiso 1 1 calc R
C4 C 0.7702(7) 0.1120(8) 0.9660(5) 0.058(4) Uani 1 1 d .
C5 C 0.8273(6) 0.0639(7) 0.9708(4) 0.051(3) Uani 1 1 d .
H5 H 0.8354 0.0360 1.0029 0.061 Uiso 1 1 calc R
C6 C 0.8756(6) 0.0534(6) 0.9299(4) 0.038(3) Uani 1 1 d .
C7 C 0.7921(6) 0.1979(6) 0.8336(4) 0.042(3) Uani 1 1 d .
H7 H 0.7429 0.2101 0.8260 0.050 Uiso 1 1 calc R
C8 C 0.8149(6) 0.2744(9) 0.7591(5) 0.072(5) Uani 1 1 d .
H8A H 0.8177 0.3295 0.7701 0.086 Uiso 1 1 calc R
H8B H 0.7643 0.2626 0.7481 0.086 Uiso 1 1 calc R
C9 C 0.8602(6) 0.2619(8) 0.7151(4) 0.050(3) Uani 1 1 d .
H9 H 0.8554 0.2055 0.7061 0.060 Uiso 1 1 calc R
C10 C 0.8387(6) 0.3052(7) 0.6653(4) 0.050(3) Uani 1 1 d .
H10A H 0.8461 0.3610 0.6710 0.075 Uiso 1 1 calc R
H10B H 0.7879 0.2953 0.6560 0.075 Uiso 1 1 calc R
H10C H 0.8682 0.2875 0.6366 0.075 Uiso 1 1 calc R
C11 C 0.7183(8) 0.1227(9) 1.0112(6) 0.090(5) Uani 1 1 d .
H11A H 0.7462 0.1294 1.0447 0.135 Uiso 1 1 calc R
H11B H 0.6875 0.0768 1.0134 0.135 Uiso 1 1 calc R
H11C H 0.6884 0.1687 1.0043 0.135 Uiso 1 1 calc R
C12 C 0.9324(6) -0.0024(7) 0.9400(4) 0.048(3) Uani 1 1 d .
H12 H 0.9322 -0.0290 0.9729 0.058 Uiso 1 1 calc R
C13 C 1.0326(7) -0.0838(7) 0.9250(4) 0.051(3) Uani 1 1 d .
H13A H 1.0822 -0.0633 0.9295 0.062 Uiso 1 1 calc R
H13B H 1.0191 -0.1055 0.9594 0.062 Uiso 1 1 calc R
C14 C 1.0307(7) -0.1462(7) 0.8851(5) 0.051(3) Uani 1 1 d .
H14 H 0.9843 -0.1747 0.8882 0.061 Uiso 1 1 calc R
C15 C 1.0908(7) -0.2041(7) 0.8951(6) 0.067(4) Uani 1 1 d .
H15A H 1.0873 -0.2450 0.8682 0.101 Uiso 1 1 calc R
H15B H 1.0867 -0.2272 0.9302 0.101 Uiso 1 1 calc R
H15C H 1.1372 -0.1776 0.8935 0.101 Uiso 1 1 calc R
C16 C 1.1053(6) 0.1355(6) 0.9027(4) 0.034(2) Uani 1 1 d .
C17 C 1.0896(6) 0.1832(7) 0.9477(4) 0.042(3) Uani 1 1 d .
C18 C 1.1375(8) 0.1822(7) 0.9919(5) 0.058(4) Uani 1 1 d .
H18 H 1.1248 0.2104 1.0223 0.069 Uiso 1 1 calc R
C19 C 1.2008(7) 0.1435(8) 0.9940(5) 0.056(3) Uani 1 1 d .
C20 C 1.2170(7) 0.1018(7) 0.9492(5) 0.057(4) Uani 1 1 d .
H20 H 1.2623 0.0763 0.9489 0.068 Uiso 1 1 calc R
C21 C 1.1710(6) 0.0953(6) 0.9049(4) 0.039(3) Uani 1 1 d .
C22 C 1.0291(7) 0.2346(7) 0.9490(4) 0.050(3) Uani 1 1 d .
H22 H 1.0207 0.2577 0.9823 0.059 Uiso 1 1 calc R
C23 C 0.9331(7) 0.3141(6) 0.9166(4) 0.049(3) Uani 1 1 d .
H23A H 0.9375 0.3347 0.9531 0.058 Uiso 1 1 calc R
H23B H 0.8839 0.2929 0.9107 0.058 Uiso 1 1 calc R
C24 C 0.9450(6) 0.3806(6) 0.8770(4) 0.042(3) Uani 1 1 d .
H24 H 0.9887 0.4109 0.8887 0.050 Uiso 1 1 calc R
C25 C 0.8787(7) 0.4354(8) 0.8732(5) 0.066(4) Uani 1 1 d .
H25A H 0.8844 0.4730 0.8447 0.098 Uiso 1 1 calc R
H25B H 0.8747 0.4631 0.9067 0.098 Uiso 1 1 calc R
H25C H 0.8350 0.4047 0.8658 0.098 Uiso 1 1 calc R
C26 C 1.2517(8) 0.1437(9) 1.0430(6) 0.092(5) Uani 1 1 d .
H26A H 1.2472 0.1930 1.0619 0.138 Uiso 1 1 calc R
H26B H 1.3014 0.1374 1.0323 0.138 Uiso 1 1 calc R
H26C H 1.2394 0.1007 1.0663 0.138 Uiso 1 1 calc R
C27 C 1.1926(6) 0.0479(7) 0.8615(5) 0.050(3) Uani 1 1 d .
H27 H 1.2429 0.0417 0.8581 0.060 Uiso 1 1 calc R
C28 C 1.1826(7) -0.0370(10) 0.7871(6) 0.085(5) Uani 1 1 d .
H28 H 1.2236 -0.0690 0.7934 0.102 Uiso 1 1 calc R
C29 C 1.1453(6) -0.0328(9) 0.7392(5) 0.057(4) Uani 1 1 d .
H29 H 1.1503 0.0229 0.7289 0.068 Uiso 1 1 calc R
C30 C 1.1738(6) -0.0757(7) 0.6934(4) 0.049(3) Uani 1 1 d .
H30A H 1.2257 -0.0669 0.6922 0.074 Uiso 1 1 calc R
H30B H 1.1499 -0.0570 0.6606 0.074 Uiso 1 1 calc R
H30C H 1.1644 -0.1314 0.6974 0.074 Uiso 1 1 calc R
C31 C 0.9067(11) 0.5074(8) 0.7021(6) 0.078(5) Uani 1 1 d .
C32 C 0.8579(11) 0.5638(11) 0.6734(8) 0.140(9) Uani 1 1 d .
H32A H 0.8078 0.5503 0.6792 0.210 Uiso 1 1 calc R
H32B H 0.8663 0.5617 0.6355 0.210 Uiso 1 1 calc R
H32C H 0.8678 0.6164 0.6866 0.210 Uiso 1 1 calc R
C33 C 0.9016(8) -0.2823(7) 0.7819(6) 0.061(4) Uani 1 1 d .
C34 C 0.8529(8) -0.3460(8) 0.8012(7) 0.101(6) Uani 1 1 d .
H34A H 0.8817 -0.3921 0.8104 0.152 Uiso 1 1 calc R
H34B H 0.8169 -0.3591 0.7732 0.152 Uiso 1 1 calc R
H34C H 0.8286 -0.3278 0.8324 0.152 Uiso 1 1 calc R
C35 C 0.991(2) 0.601(2) 0.9055(16) 0.29(2) Uani 1 1 d U
H35A H 0.9982 0.6075 0.8677 0.433 Uiso 1 1 calc R
H35B H 0.9687 0.5500 0.9114 0.433 Uiso 1 1 calc R
H35C H 1.0380 0.6027 0.9249 0.433 Uiso 1 1 calc R
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
O6 Sm1 O6 136.7(3) . 2_756
O6 Sm1 O9 79.1(3) . 2_756
O6 Sm1 O9 137.8(3) 2_756 2_756
O6 Sm1 O9 137.8(3) . .
O6 Sm1 O9 79.1(3) 2_756 .
O9 Sm1 O9 83.0(5) 2_756 .
O6 Sm1 O8 113.0(3) . 2_756
O6 Sm1 O8 87.6(3) 2_756 2_756
O9 Sm1 O8 52.7(3) 2_756 2_756
O9 Sm1 O8 84.3(4) . 2_756
O6 Sm1 O8 87.6(3) . .
O6 Sm1 O8 113.0(3) 2_756 .
O9 Sm1 O8 84.3(4) 2_756 .
O9 Sm1 O8 52.7(3) . .
O8 Sm1 O8 123.8(4) 2_756 .
O6 Sm1 O3 70.6(2) . .
O6 Sm1 O3 72.8(2) 2_756 .
O9 Sm1 O3 148.8(3) 2_756 .
O9 Sm1 O3 114.8(3) . .
O8 Sm1 O3 148.4(3) 2_756 .
O8 Sm1 O3 87.1(3) . .
O6 Sm1 O3 72.8(2) . 2_756
O6 Sm1 O3 70.6(2) 2_756 2_756
O9 Sm1 O3 114.8(3) 2_756 2_756
O9 Sm1 O3 148.8(3) . 2_756
O8 Sm1 O3 87.1(3) 2_756 2_756
O8 Sm1 O3 148.4(3) . 2_756
O3 Sm1 O3 63.4(3) . 2_756
O6 Sm1 C31 96.8(4) . 2_756
O6 Sm1 C31 112.4(4) 2_756 2_756
O9 Sm1 C31 26.9(4) 2_756 2_756
O9 Sm1 C31 82.9(4) . 2_756
O8 Sm1 C31 25.8(4) 2_756 2_756
O8 Sm1 C31 105.1(5) . 2_756
O3 Sm1 C31 162.3(3) . 2_756
O3 Sm1 C31 101.6(4) 2_756 2_756
O6 Sm1 C31 112.4(4) . .
O6 Sm1 C31 96.8(4) 2_756 .
O9 Sm1 C31 82.9(4) 2_756 .
O9 Sm1 C31 26.9(4) . .
O8 Sm1 C31 105.1(5) 2_756 .
O8 Sm1 C31 25.8(4) . .
O3 Sm1 C31 101.6(4) . .
O3 Sm1 C31 162.3(3) 2_756 .
C31 Sm1 C31 94.6(7) 2_756 .
O6 Sm1 Sm2 96.87(16) . 2_756
O6 Sm1 Sm2 39.88(16) 2_756 2_756
O9 Sm1 Sm2 155.7(3) 2_756 2_756
O9 Sm1 Sm2 113.8(2) . 2_756
O8 Sm1 Sm2 109.4(2) 2_756 2_756
O8 Sm1 Sm2 119.7(2) . 2_756
O3 Sm1 Sm2 40.90(14) . 2_756
O3 Sm1 Sm2 42.37(14) 2_756 2_756
C31 Sm1 Sm2 133.5(4) 2_756 2_756
C31 Sm1 Sm2 120.2(3) . 2_756
O6 Sm1 Sm2 39.88(16) . .
O6 Sm1 Sm2 96.87(16) 2_756 .
O9 Sm1 Sm2 113.8(2) 2_756 .
O9 Sm1 Sm2 155.7(3) . .
O8 Sm1 Sm2 119.7(2) 2_756 .
O8 Sm1 Sm2 109.4(2) . .
O3 Sm1 Sm2 42.37(14) . .
O3 Sm1 Sm2 40.90(14) 2_756 .
C31 Sm1 Sm2 120.2(3) 2_756 .
C31 Sm1 Sm2 133.5(4) . .
Sm2 Sm1 Sm2 57.164(19) 2_756 .
O6 Sm2 O3 74.5(2) . 2_756
O6 Sm2 O1 144.7(2) . .
O3 Sm2 O1 78.55(19) 2_756 .
O6 Sm2 O2 134.6(2) . .
O3 Sm2 O2 150.4(2) 2_756 .
O1 Sm2 O2 76.3(2) . .
O6 Sm2 O5 124.1(2) . .
O3 Sm2 O5 88.1(2) 2_756 .
O1 Sm2 O5 76.64(17) . .
O2 Sm2 O5 71.0(2) . .
O6 Sm2 O3 71.0(2) . .
O3 Sm2 O3 65.7(3) 2_756 .
O1 Sm2 O3 77.34(18) . .
O2 Sm2 O3 122.6(2) . .
O5 Sm2 O3 146.1(2) . .
O6 Sm2 N1 78.5(3) . .
O3 Sm2 N1 131.4(2) 2_756 .
O1 Sm2 N1 103.8(2) . .
O2 Sm2 N1 70.6(3) . .
O5 Sm2 N1 140.3(3) . .
O3 Sm2 N1 67.6(2) . .
O6 Sm2 N3 65.8(3) . .
O3 Sm2 N3 106.6(3) 2_756 .
O1 Sm2 N3 145.5(2) . .
O2 Sm2 N3 86.0(3) . .
O5 Sm2 N3 69.6(3) . .
O3 Sm2 N3 136.5(3) . .
N1 Sm2 N3 97.8(3) . .
O6 Sm2 Sm3 167.91(18) . .
O3 Sm2 Sm3 104.81(15) 2_756 .
O1 Sm2 Sm3 43.93(13) . .
O2 Sm2 Sm3 45.61(14) . .
O5 Sm2 Sm3 44.07(15) . .
O3 Sm2 Sm3 120.06(14) . .
N1 Sm2 Sm3 109.5(2) . .
N3 Sm2 Sm3 103.5(2) . .
O6 Sm2 Sm2 100.59(15) . 2_756
O3 Sm2 Sm2 44.90(15) 2_756 2_756
O1 Sm2 Sm2 44.23(14) . 2_756
O2 Sm2 Sm2 118.35(15) . 2_756
O5 Sm2 Sm2 102.85(15) . 2_756
O3 Sm2 Sm2 43.44(14) . 2_756
N1 Sm2 Sm2 104.0(2) . 2_756
N3 Sm2 Sm2 151.5(2) . 2_756
Sm3 Sm2 Sm2 86.482(12) . 2_756
O6 Sm2 Sm1 39.35(15) . .
O3 Sm2 Sm1 43.29(15) 2_756 .
O1 Sm2 Sm1 105.65(14) . .
O2 Sm2 Sm1 162.28(16) . .
O5 Sm2 Sm1 126.72(15) . .
O3 Sm2 Sm1 43.42(15) . .
N1 Sm2 Sm1 92.0(2) . .
N3 Sm2 Sm1 100.1(2) . .
Sm3 Sm2 Sm1 145.280(17) . .
Sm2 Sm2 Sm1 61.418(9) 2_756 .
O4 Sm3 O1 144.0(2) . .
O4 Sm3 O5 133.6(2) . .
O1 Sm3 O5 78.3(2) . .
O4 Sm3 O7 75.0(2) . 2_756
O1 Sm3 O7 78.24(19) . 2_756
O5 Sm3 O7 150.1(2) . 2_756
O4 Sm3 O2 124.3(2) . .
O1 Sm3 O2 76.41(16) . .
O5 Sm3 O2 71.3(2) . .
O7 Sm3 O2 85.4(2) 2_756 .
O4 Sm3 O7 70.3(2) . .
O1 Sm3 O7 77.22(19) . .
O5 Sm3 O7 124.9(2) . .
O7 Sm3 O7 66.6(3) 2_756 .
O2 Sm3 O7 144.8(2) . .
O4 Sm3 N4 80.7(3) . .
O1 Sm3 N4 101.3(3) . .
O5 Sm3 N4 69.7(3) . .
O7 Sm3 N4 133.4(3) 2_756 .
O2 Sm3 N4 140.5(3) . .
O7 Sm3 N4 67.9(3) . .
O4 Sm3 N2 67.1(3) . .
O1 Sm3 N2 144.8(2) . .
O5 Sm3 N2 83.6(3) . .
O7 Sm3 N2 105.8(3) 2_756 .
O2 Sm3 N2 69.2(3) . .
O7 Sm3 N2 137.1(3) . .
N4 Sm3 N2 100.3(3) . .
O4 Sm3 Sm2 168.47(16) . .
O1 Sm3 Sm2 44.77(14) . .
O5 Sm3 Sm2 45.25(16) . .
O7 Sm3 Sm2 104.92(16) 2_756 .
O2 Sm3 Sm2 44.85(14) . .
O7 Sm3 Sm2 120.61(15) . .
N4 Sm3 Sm2 106.3(3) . .
N2 Sm3 Sm2 102.3(2) . .
O4 Sm3 Sm3 100.69(17) . 2_756
O1 Sm3 Sm3 43.54(14) . 2_756
O5 Sm3 Sm3 120.11(16) . 2_756
O7 Sm3 Sm3 45.31(15) 2_756 2_756
O2 Sm3 Sm3 100.98(16) . 2_756
O7 Sm3 Sm3 44.09(15) . 2_756
N4 Sm3 Sm3 103.5(2) . 2_756
N2 Sm3 Sm3 151.0(2) . 2_756
Sm2 Sm3 Sm3 86.673(12) . 2_756
O4 Sm3 Sm4 39.35(17) . .
O1 Sm3 Sm4 105.17(15) . .
O5 Sm3 Sm4 164.13(16) . .
O7 Sm3 Sm4 43.53(15) 2_756 .
O2 Sm3 Sm4 124.53(15) . .
O7 Sm3 Sm4 43.63(15) . .
N4 Sm3 Sm4 94.5(2) . .
N2 Sm3 Sm4 100.4(2) . .
Sm2 Sm3 Sm4 145.629(19) . .
Sm3 Sm3 Sm4 61.626(10) 2_756 .
O4 Sm4 O4 136.0(3) . 2_756
O4 Sm4 O10 138.3(3) . 2_756
O4 Sm4 O10 78.1(3) 2_756 2_756
O4 Sm4 O10 78.1(3) . .
O4 Sm4 O10 138.3(3) 2_756 .
O10 Sm4 O10 87.7(5) 2_756 .
O4 Sm4 O11 115.8(3) . .
O4 Sm4 O11 87.2(3) 2_756 .
O10 Sm4 O11 82.7(3) 2_756 .
O10 Sm4 O11 52.0(3) . .
O4 Sm4 O11 87.2(3) . 2_756
O4 Sm4 O11 115.8(3) 2_756 2_756
O10 Sm4 O11 52.0(3) 2_756 2_756
O10 Sm4 O11 82.7(3) . 2_756
O11 Sm4 O11 118.0(4) . 2_756
O4 Sm4 O7 69.6(2) . .
O4 Sm4 O7 73.4(2) 2_756 .
O10 Sm4 O7 112.5(3) 2_756 .
O10 Sm4 O7 147.1(3) . .
O11 Sm4 O7 151.4(3) . .
O11 Sm4 O7 89.7(3) 2_756 .
O4 Sm4 O7 73.4(2) . 2_756
O4 Sm4 O7 69.6(2) 2_756 2_756
O10 Sm4 O7 147.1(3) 2_756 2_756
O10 Sm4 O7 112.5(3) . 2_756
O11 Sm4 O7 89.7(3) . 2_756
O11 Sm4 O7 151.4(3) 2_756 2_756
O7 Sm4 O7 64.1(3) . 2_756
O4 Sm4 C33 98.1(4) . .
O4 Sm4 C33 112.6(4) 2_756 .
O10 Sm4 C33 83.5(3) 2_756 .
O10 Sm4 C33 26.0(3) . .
O11 Sm4 C33 26.0(3) . .
O11 Sm4 C33 100.2(4) 2_756 .
O7 Sm4 C33 164.0(3) . .
O7 Sm4 C33 103.2(3) 2_756 .
O4 Sm4 C33 112.6(4) . 2_756
O4 Sm4 C33 98.1(4) 2_756 2_756
O10 Sm4 C33 26.0(3) 2_756 2_756
O10 Sm4 C33 83.5(3) . 2_756
O11 Sm4 C33 100.2(4) . 2_756
O11 Sm4 C33 26.0(3) 2_756 2_756
O7 Sm4 C33 103.2(3) . 2_756
O7 Sm4 C33 164.0(3) 2_756 2_756
C33 Sm4 C33 90.9(5) . 2_756
O4 Sm4 Sm3 39.79(16) . .
O4 Sm4 Sm3 96.27(16) 2_756 .
O10 Sm4 Sm3 153.9(2) 2_756 .
O10 Sm4 Sm3 111.8(2) . .
O11 Sm4 Sm3 122.8(2) . .
O11 Sm4 Sm3 111.4(2) 2_756 .
O7 Sm4 Sm3 42.38(14) . .
O7 Sm4 Sm3 41.19(15) 2_756 .
C33 Sm4 Sm3 121.7(3) . .
C33 Sm4 Sm3 135.2(3) 2_756 .
O4 Sm4 Sm3 96.27(16) . 2_756
O4 Sm4 Sm3 39.79(16) 2_756 2_756
O10 Sm4 Sm3 111.8(2) 2_756 2_756
O10 Sm4 Sm3 153.9(2) . 2_756
O11 Sm4 Sm3 111.4(2) . 2_756
O11 Sm4 Sm3 122.8(2) 2_756 2_756
O7 Sm4 Sm3 41.19(15) . 2_756
O7 Sm4 Sm3 42.38(14) 2_756 2_756
C33 Sm4 Sm3 135.2(3) . 2_756
C33 Sm4 Sm3 121.7(3) 2_756 2_756
Sm3 Sm4 Sm3 56.75(2) . 2_756
C7 N1 C8 121.1(9) . .
C7 N1 Sm2 125.5(7) . .
C8 N1 Sm2 113.2(7) . .
C12 N2 C13 119.1(10) . .
C12 N2 Sm3 135.1(8) . .
C13 N2 Sm3 105.4(6) . .
C22 N3 C23 120.7(9) . .
C22 N3 Sm2 133.3(8) . .
C23 N3 Sm2 105.7(7) . .
C27 N4 C28 121.0(10) . .
C27 N4 Sm3 127.9(8) . .
C28 N4 Sm3 111.0(7) . .
Sm3 O1 Sm3 92.9(3) 2_756 .
Sm3 O1 Sm2 159.78(2) 2_756 .
Sm3 O1 Sm2 91.300(18) . .
Sm3 O1 Sm2 91.300(18) 2_756 2_756
Sm3 O1 Sm2 159.78(2) . 2_756
Sm2 O1 Sm2 91.5(3) . 2_756
C1 O2 Sm2 120.2(6) . .
C1 O2 Sm3 141.7(6) . .
Sm2 O2 Sm3 89.55(18) . .
C9 O3 Sm2 122.7(6) . 2_756
C9 O3 Sm2 114.1(6) . .
Sm2 O3 Sm2 91.7(2) 2_756 .
C9 O3 Sm1 129.3(7) . .
Sm2 O3 Sm1 95.8(2) 2_756 .
Sm2 O3 Sm1 94.2(2) . .
C14 O4 Sm4 133.1(7) . .
C14 O4 Sm3 121.8(6) . .
Sm4 O4 Sm3 100.9(3) . .
C16 O5 Sm3 126.6(6) . .
C16 O5 Sm2 140.2(6) . .
Sm3 O5 Sm2 90.7(2) . .
C24 O6 Sm1 131.9(6) . .
C24 O6 Sm2 124.6(6) . .
Sm1 O6 Sm2 100.8(2) . .
C29 O7 Sm3 123.9(7) . 2_756
C29 O7 Sm3 115.0(6) . .
Sm3 O7 Sm3 90.6(2) 2_756 .
C29 O7 Sm4 128.6(7) . .
Sm3 O7 Sm4 95.3(2) 2_756 .
Sm3 O7 Sm4 94.0(2) . .
C31 O8 Sm1 93.5(10) . .
C31 O9 Sm1 92.8(8) . .
C33 O10 Sm4 94.0(8) . .
C33 O11 Sm4 92.8(8) . .
O2 C1 C2 120.8(9) . .
O2 C1 C6 122.2(9) . .
C2 C1 C6 116.9(9) . .
C3 C2 C1 120.1(10) . .
C3 C2 C7 116.1(10) . .
C1 C2 C7 123.7(8) . .
C4 C3 C2 121.9(11) . .
C5 C4 C3 118.4(10) . .
C5 C4 C11 121.6(13) . .
C3 C4 C11 119.9(12) . .
C4 C5 C6 122.6(12) . .
C5 C6 C1 119.6(11) . .
C5 C6 C12 116.2(10) . .
C1 C6 C12 124.0(9) . .
N1 C7 C2 125.9(10) . .
N1 C8 C9 110.3(11) . .
O3 C9 C8 111.3(10) . .
O3 C9 C10 112.0(9) . .
C8 C9 C10 115.5(10) . .
N2 C12 C6 127.3(10) . .
C14 C13 N2 111.5(10) . .
O4 C14 C13 110.9(10) . .
O4 C14 C15 111.9(10) . .
C13 C14 C15 111.8(11) . .
O5 C16 C21 121.7(10) . .
O5 C16 C17 121.3(10) . .
C21 C16 C17 117.0(10) . .
C18 C17 C22 117.5(11) . .
C18 C17 C16 118.7(11) . .
C22 C17 C16 123.7(10) . .
C19 C18 C17 124.1(12) . .
C18 C19 C20 116.3(11) . .
C18 C19 C26 122.6(13) . .
C20 C19 C26 121.1(13) . .
C21 C20 C19 123.8(12) . .
C20 C21 C16 119.9(11) . .
C20 C21 C27 118.7(11) . .
C16 C21 C27 121.4(10) . .
N3 C22 C17 127.9(10) . .
N3 C23 C24 110.7(8) . .
O6 C24 C23 107.3(8) . .
O6 C24 C25 110.5(10) . .
C23 C24 C25 110.6(9) . .
N4 C27 C21 127.3(11) . .
C29 C28 N4 113.1(12) . .
C28 C29 O7 114.7(10) . .
C28 C29 C30 118.5(10) . .
O7 C29 C30 111.3(10) . .
O8 C31 O9 121.0(14) . .
O8 C31 C32 121.0(18) . .
O9 C31 C32 117.8(16) . .
O8 C31 Sm1 60.7(8) . .
O9 C31 Sm1 60.3(7) . .
C32 C31 Sm1 176.3(13) . .
O11 C33 O10 121.0(12) . .
O11 C33 C34 122.2(14) . .
O10 C33 C34 116.7(13) . .
O11 C33 Sm4 61.2(7) . .
O10 C33 Sm4 59.9(7) . .
C34 C33 Sm4 176.5(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm1 O6 2.331(6) .
Sm1 O6 2.331(6) 2_756
Sm1 O9 2.455(9) 2_756
Sm1 O9 2.455(9) .
Sm1 O8 2.465(9) 2_756
Sm1 O8 2.465(9) .
Sm1 O3 2.489(6) .
Sm1 O3 2.489(6) 2_756
Sm1 C31 2.822(15) 2_756
Sm1 C31 2.822(15) .
Sm1 Sm2 3.6119(8) 2_756
Sm1 Sm2 3.6119(8) .
Sm2 O6 2.357(7) .
Sm2 O3 2.377(6) 2_756
Sm2 O1 2.412(6) .
Sm2 O2 2.414(6) .
Sm2 O5 2.431(7) .
Sm2 O3 2.441(6) .
Sm2 N1 2.507(9) .
Sm2 N3 2.552(9) .
Sm2 Sm3 3.4233(7) .
Sm2 Sm2 3.4560(9) 2_756
Sm3 O4 2.361(7) .
Sm3 O1 2.375(6) .
Sm3 O5 2.381(7) .
Sm3 O7 2.397(6) 2_756
Sm3 O2 2.446(6) .
Sm3 O7 2.448(6) .
Sm3 N4 2.533(9) .
Sm3 N2 2.538(9) .
Sm3 Sm3 3.4439(10) 2_756
Sm3 Sm4 3.6234(9) .
Sm4 O4 2.339(7) .
Sm4 O4 2.339(7) 2_756
Sm4 O10 2.478(8) 2_756
Sm4 O10 2.478(8) .
Sm4 O11 2.506(8) .
Sm4 O11 2.506(8) 2_756
Sm4 O7 2.506(6) .
Sm4 O7 2.506(6) 2_756
Sm4 C33 2.856(13) .
Sm4 C33 2.856(13) 2_756
Sm4 Sm3 3.6234(9) 2_756
N1 C7 1.268(12) .
N1 C8 1.436(14) .
N2 C12 1.280(13) .
N2 C13 1.475(14) .
N3 C22 1.290(14) .
N3 C23 1.433(14) .
N4 C27 1.255(14) .
N4 C28 1.483(15) .
O1 Sm3 2.375(6) 2_756
O1 Sm2 2.412(6) 2_756
O2 C1 1.312(11) .
O3 C9 1.419(12) .
O3 Sm2 2.377(6) 2_756
O4 C14 1.413(13) .
O5 C16 1.305(11) .
O6 C24 1.404(11) .
O7 C29 1.413(12) .
O7 Sm3 2.396(6) 2_756
O8 C31 1.231(17) .
O9 C31 1.278(18) .
O10 C33 1.257(16) .
O11 C33 1.252(15) .
O12 C35 1.45(4) .
C1 C2 1.412(13) .
C1 C6 1.422(14) .
C2 C3 1.409(13) .
C2 C7 1.439(14) .
C3 C4 1.378(17) .
C4 C5 1.348(17) .
C4 C11 1.542(16) .
C5 C6 1.414(14) .
C6 C12 1.442(15) .
C8 C9 1.443(16) .
C9 C10 1.505(14) .
C13 C14 1.474(16) .
C14 C15 1.510(16) .
C16 C21 1.404(14) .
C16 C17 1.447(15) .
C17 C18 1.398(15) .
C17 C22 1.435(16) .
C18 C19 1.352(17) .
C19 C20 1.389(18) .
C19 C26 1.526(16) .
C20 C21 1.384(15) .
C21 C27 1.442(16) .
C23 C24 1.545(15) .
C24 C25 1.554(16) .
C28 C29 1.372(17) .
C29 C30 1.493(15) .
C31 C32 1.49(2) .
C33 C34 1.518(17) .
