#------------------------------------------------------------------------------
#$Date: 2017-09-09 05:34:06 +0300 (Sat, 09 Sep 2017) $
#$Revision: 200391 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/90/7229091.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_7229091
loop_
_publ_author_name
'Xue, Yuanshan'
'Shi, Dayou'
'Zhang, Haitao'
'Ju, Weiwei'
'Mei, Hua'
'Xu, Yan'
_publ_section_title
;
 A Series of Color-Tunable Light-Emitting Open-Framework Lanthanide
 Sulfates Containing Extra-Large 36-Membered Ring Channels
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE01319A
_journal_year                    2017
_chemical_formula_sum            'C28 H136 N14 O82 S16 Sm10'
_chemical_formula_weight         3997.96
_space_group_crystal_system      tetragonal
_space_group_IT_number           86
_space_group_name_Hall           '-P 4bc'
_space_group_name_H-M_alt        'P 42/n'
_symmetry_space_group_name_Hall  '-P 4bc'
_symmetry_space_group_name_H-M   'P 42/n :2'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-04-19 deposited with the CCDC.
2017-09-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.0748(4)
_cell_length_b                   16.0748(4)
_cell_length_c                   22.7327(13)
_cell_measurement_reflns_used    4047
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.45
_cell_measurement_theta_min      2.53
_cell_volume                     5874.1(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Apex2 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0759
_diffrn_reflns_av_unetI/netI     0.0492
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            25854
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        24.056
_diffrn_reflns_theta_max         24.056
_diffrn_reflns_theta_min         1.552
_exptl_absorpt_coefficient_mu    5.307
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.260
_exptl_crystal_description       block
_exptl_crystal_F_000             3868
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.110
_refine_diff_density_max         1.817
_refine_diff_density_min         -1.095
_refine_diff_density_rms         0.244
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         4622
_refine_ls_number_restraints     63
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0373
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0621P)²+14.2659P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1055
_refine_ls_wR_factor_ref         0.1221
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3400
_reflns_number_total             4622
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7ce01319a2.cif
_cod_data_source_block           zht-3-3
_cod_database_code               7229091
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.545
_shelx_estimated_absorpt_t_max   0.593
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y, x+1/2, z+1/2'
'y+1/2, -x, z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y, -x-1/2, -z-1/2'
'-y-1/2, x, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Sm1 Sm 0.42109(3) 0.20174(3) 0.24534(2) 0.02668(17) Uani 1 1 d . . .
Sm2 Sm 0.42507(3) 0.41792(3) 0.09271(2) 0.03124(17) Uani 1 1 d . . .
Sm3 Sm 0.2500 0.2500 0.12930(3) 0.02254(19) Uani 1 2 d S T P
S1 S 0.45721(17) 0.19853(17) 0.09142(12) 0.0364(6) Uani 1 1 d . . .
S2 S 0.51481(18) 0.39723(19) 0.23565(13) 0.0431(7) Uani 1 1 d . . .
S3 S 0.38627(17) 0.47962(19) -0.03196(13) 0.0431(7) Uani 1 1 d . . .
S4 S 0.3479(2) 0.56553(18) 0.16369(13) 0.0493(8) Uani 1 1 d . . .
O1 O 0.2972(3) 0.1605(4) 0.2021(2) 0.0204(13) Uani 1 1 d . . .
O2 O 0.3596(4) 0.3111(3) 0.1852(3) 0.0218(14) Uani 1 1 d . . .
O3 O 0.3026(4) 0.3528(4) 0.0761(2) 0.0211(13) Uani 1 1 d . . .
O4 O 0.3667(4) 0.1848(4) 0.0851(3) 0.0413(18) Uani 1 1 d . . .
O5 O 0.4759(4) 0.2850(4) 0.0750(3) 0.0449(19) Uani 1 1 d . . .
O6 O 0.3187(5) 0.4754(4) 0.1571(3) 0.0447(19) Uani 1 1 d . . .
O7 O 0.4795(4) 0.1852(5) 0.1534(3) 0.0424(19) Uani 1 1 d . . .
O8 O 0.4408(5) 0.4382(5) 0.2603(3) 0.046(2) Uani 1 1 d . . .
O9 O 0.5018(5) 0.1429(5) 0.0536(3) 0.051(2) Uani 1 1 d . . .
O10 O 0.5136(5) 0.3082(5) 0.2523(3) 0.048(2) Uani 1 1 d . . .
O11 O 0.4234(5) 0.3979(5) -0.0154(4) 0.056(2) Uani 1 1 d . . .
O12 O 0.5138(5) 0.4035(5) 0.1714(3) 0.048(2) Uani 1 1 d . . .
O13 O 0.3595(5) 0.5154(4) 0.0256(3) 0.0461(19) Uani 1 1 d . . .
O14 O 0.5896(5) 0.4360(5) 0.2589(3) 0.056(2) Uani 1 1 d . . .
O15 O 0.3159(5) 0.4730(5) -0.0693(4) 0.070(3) Uani 1 1 d D . .
O16 O 0.2905(6) 0.6205(5) 0.1319(4) 0.064(3) Uani 1 1 d . . .
O17 O 0.4307(5) 0.5654(5) 0.1357(4) 0.059(2) Uani 1 1 d . . .
O18 O 0.4478(5) 0.5350(5) -0.0587(3) 0.052(2) Uani 1 1 d . . .
O19 O 0.3501(6) 0.5803(5) 0.2272(4) 0.061(2) Uani 1 1 d . . .
C1 C 0.3708(11) -0.0191(9) 0.0998(7) 0.087(5) Uani 1 1 d . . .
H1A H 0.3455 -0.0074 0.1371 0.131 Uiso 1 1 calc R U .
H1B H 0.3762 -0.0782 0.0950 0.131 Uiso 1 1 calc R U .
H1C H 0.4249 0.0062 0.0983 0.131 Uiso 1 1 calc R U .
C2 C 0.3560(10) -0.0025(12) -0.0035(6) 0.095(6) Uani 1 1 d . . .
H2A H 0.3205 0.0203 -0.0334 0.143 Uiso 1 1 calc R U .
H2B H 0.4099 0.0230 -0.0059 0.143 Uiso 1 1 calc R U .
H2C H 0.3613 -0.0614 -0.0092 0.143 Uiso 1 1 calc R U .
C3 C 0.5307(12) 0.2496(11) -0.0791(8) 0.110(6) Uani 1 1 d . U .
H3A H 0.4827 0.2744 -0.0972 0.165 Uiso 1 1 calc R U .
H3B H 0.5693 0.2328 -0.1091 0.165 Uiso 1 1 calc R U .
H3C H 0.5139 0.2018 -0.0567 0.165 Uiso 1 1 calc R U .
C4 C 0.6438(10) 0.2815(11) -0.0099(8) 0.108(6) Uani 1 1 d . U .
H4A H 0.6652 0.3254 0.0144 0.162 Uiso 1 1 calc R U .
H4B H 0.6297 0.2346 0.0142 0.162 Uiso 1 1 calc R U .
H4C H 0.6851 0.2655 -0.0382 0.162 Uiso 1 1 calc R U .
C5 C 0.5661(17) 0.6445(17) 0.2392(12) 0.179(11) Uani 1 1 d . U .
H5A H 0.5400 0.6647 0.2040 0.268 Uiso 1 1 calc R U .
H5B H 0.6039 0.6858 0.2539 0.268 Uiso 1 1 calc R U .
H5C H 0.5961 0.5944 0.2305 0.268 Uiso 1 1 calc R U .
C6 C 0.5222(14) 0.5947(13) 0.3441(10) 0.136(8) Uani 1 1 d . U .
H6A H 0.4715 0.5879 0.3659 0.204 Uiso 1 1 calc R U .
H6B H 0.5499 0.5420 0.3408 0.204 Uiso 1 1 calc R U .
H6C H 0.5577 0.6335 0.3641 0.204 Uiso 1 1 calc R U .
C7 C 0.2403(16) 0.8251(12) 0.3438(10) 0.058(6) Uani 0.5 1 d D U P
H7A H 0.2342 0.8729 0.3188 0.087 Uiso 0.5 1 calc R U P
H7B H 0.1919 0.8195 0.3682 0.087 Uiso 0.5 1 calc R U P
H7C H 0.2886 0.8320 0.3682 0.087 Uiso 0.5 1 calc R U P
C8 C 0.208(2) 0.275(2) -0.0568(14) 0.120(11) Uani 0.5 1 d D U P
H8A H 0.1600 0.3002 -0.0742 0.180 Uiso 0.5 1 d R U P
H8B H 0.2358 0.3152 -0.0320 0.180 Uiso 0.5 1 d R U P
H8C H 0.1920 0.2280 -0.0336 0.180 Uiso 0.5 1 d R U P
N1 N 0.3203(6) 0.0136(7) 0.0539(5) 0.061(3) Uani 1 1 d . . .
H1D H 0.3147 0.0683 0.0588 0.073 Uiso 1 1 calc R U .
H1E H 0.2700 -0.0092 0.0558 0.073 Uiso 1 1 calc R U .
N2 N 0.5706(8) 0.3103(7) -0.0401(6) 0.084(4) Uani 1 1 d . . .
H2D H 0.5842 0.3548 -0.0614 0.100 Uiso 1 1 calc R U .
H2E H 0.5335 0.3265 -0.0134 0.100 Uiso 1 1 calc R U .
N3 N 0.5025(12) 0.6272(11) 0.2837(9) 0.141(7) Uani 1 1 d . . .
H3D H 0.4672 0.5912 0.2675 0.169 Uiso 1 1 calc R U .
H3E H 0.4743 0.6743 0.2888 0.169 Uiso 1 1 calc R U .
N4 N 0.2500 0.7500 0.3074(13) 0.078(8) Uani 0.5 2 d DS TU P
H4D H 0.2967 0.7551 0.2858 0.093 Uiso 0.5 1 d R U P
O1W O 0.2854(8) 0.5499(10) -0.1730(6) 0.146(5) Uani 1 1 d . U .
N5 N 0.2500 0.2500 -0.1117(15) 0.113(11) Uani 0.5 2 d DS TU P
H5D H 0.2715 0.2909 -0.1342 0.136 Uiso 0.5 1 d R U P
O2W O 0.1601(12) 0.7082(11) 0.2019(8) 0.072(5) Uani 0.5 1 d . U P
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'
S S 0.1246 0.1234 '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
O10 Sm1 O7 83.3(3) . .
O10 Sm1 O8 132.2(3) . 7_566
O7 Sm1 O8 77.7(3) . 7_566
O10 Sm1 O1 143.8(2) . .
O7 Sm1 O1 86.1(2) . .
O8 Sm1 O1 78.2(2) 7_566 .
O10 Sm1 O1 80.7(2) . 8_656
O7 Sm1 O1 139.8(2) . 8_656
O8 Sm1 O1 138.0(2) 7_566 8_656
O1 Sm1 O1 85.6(3) . 8_656
O10 Sm1 O6 78.5(2) . 7_566
O7 Sm1 O6 132.2(3) . 7_566
O8 Sm1 O6 82.7(3) 7_566 7_566
O1 Sm1 O6 131.5(2) . 7_566
O1 Sm1 O6 79.8(2) 8_656 7_566
O10 Sm1 O2 76.2(2) . .
O7 Sm1 O2 74.9(2) . .
O8 Sm1 O2 137.1(2) 7_566 .
O1 Sm1 O2 67.68(19) . .
O1 Sm1 O2 65.61(19) 8_656 .
O6 Sm1 O2 139.7(2) 7_566 .
O10 Sm1 O2 134.2(2) . 7_566
O7 Sm1 O2 142.5(2) . 7_566
O8 Sm1 O2 74.6(2) 7_566 7_566
O1 Sm1 O2 63.86(19) . 7_566
O1 Sm1 O2 63.47(19) 8_656 7_566
O6 Sm1 O2 68.3(2) 7_566 7_566
O2 Sm1 O2 110.1(3) . 7_566
O10 Sm1 O19 66.7(3) . 7_566
O7 Sm1 O19 78.1(2) . 7_566
O8 Sm1 O19 66.6(3) 7_566 7_566
O1 Sm1 O19 143.7(2) . 7_566
O1 Sm1 O19 126.9(2) 8_656 7_566
O6 Sm1 O19 54.2(2) 7_566 7_566
O2 Sm1 O19 136.0(2) . 7_566
O2 Sm1 O19 112.5(2) 7_566 7_566
O10 Sm1 S4 70.68(19) . 7_566
O7 Sm1 S4 105.12(18) . 7_566
O8 Sm1 S4 72.7(2) 7_566 7_566
O1 Sm1 S4 145.43(15) . 7_566
O1 Sm1 S4 103.84(15) 8_656 7_566
O6 Sm1 S4 27.12(18) 7_566 7_566
O2 Sm1 S4 146.53(15) . 7_566
O2 Sm1 S4 90.34(14) 7_566 7_566
O19 Sm1 S4 27.05(17) 7_566 7_566
O10 Sm1 Sm3 111.09(18) . .
O7 Sm1 Sm3 72.31(17) . .
O8 Sm1 Sm3 104.2(2) 7_566 .
O1 Sm1 Sm3 33.05(14) . .
O1 Sm1 Sm3 79.59(14) 8_656 .
O6 Sm1 Sm3 155.35(17) 7_566 .
O2 Sm1 Sm3 35.78(13) . .
O2 Sm1 Sm3 90.41(13) 7_566 .
O19 Sm1 Sm3 150.29(17) 7_566 .
S4 Sm1 Sm3 176.45(6) 7_566 .
O10 Sm1 Sm3 104.6(2) . 7_566
O7 Sm1 Sm3 159.94(17) . 7_566
O8 Sm1 Sm3 108.11(19) 7_566 7_566
O1 Sm1 Sm3 76.62(14) . 7_566
O1 Sm1 Sm3 29.96(14) 8_656 7_566
O6 Sm1 Sm3 67.80(17) 7_566 7_566
O2 Sm1 Sm3 88.93(14) . 7_566
O2 Sm1 Sm3 33.94(13) 7_566 7_566
O19 Sm1 Sm3 121.98(17) 7_566 7_566
S4 Sm1 Sm3 94.92(6) 7_566 7_566
Sm3 Sm1 Sm3 87.631(17) . 7_566
O3 Sm2 O12 128.5(2) . .
O3 Sm2 O18 149.9(2) . 5_665
O12 Sm2 O18 75.2(3) . 5_665
O3 Sm2 O5 81.5(2) . .
O12 Sm2 O5 79.8(3) . .
O18 Sm2 O5 86.1(3) 5_665 .
O3 Sm2 O13 79.4(2) . .
O12 Sm2 O13 145.4(3) . .
O18 Sm2 O13 87.8(3) 5_665 .
O5 Sm2 O13 129.6(3) . .
O3 Sm2 O6 70.4(2) . .
O12 Sm2 O6 90.4(3) . .
O18 Sm2 O6 134.3(3) 5_665 .
O5 Sm2 O6 134.5(2) . .
O13 Sm2 O6 80.1(2) . .
O3 Sm2 O11 76.4(2) . .
O12 Sm2 O11 139.9(3) . .
O18 Sm2 O11 73.7(3) 5_665 .
O5 Sm2 O11 73.3(3) . .
O13 Sm2 O11 57.0(3) . .
O6 Sm2 O11 129.6(3) . .
O3 Sm2 O17 121.5(2) . .
O12 Sm2 O17 77.0(3) . .
O18 Sm2 O17 78.1(3) 5_665 .
O5 Sm2 O17 154.6(3) . .
O13 Sm2 O17 70.1(3) . .
O6 Sm2 O17 56.3(2) . .
O11 Sm2 O17 119.9(3) . .
O3 Sm2 O2 62.15(18) . .
O12 Sm2 O2 66.6(2) . .
O18 Sm2 O2 138.9(2) 5_665 .
O5 Sm2 O2 73.1(2) . .
O13 Sm2 O2 132.7(2) . .
O6 Sm2 O2 62.3(2) . .
O11 Sm2 O2 129.5(2) . .
O17 Sm2 O2 106.4(2) . .
O3 Sm2 S3 79.54(15) . .
O12 Sm2 S3 151.36(18) . .
O18 Sm2 S3 76.4(2) 5_665 .
O5 Sm2 S3 102.1(2) . .
O13 Sm2 S3 28.60(18) . .
O6 Sm2 S3 106.86(18) . .
O11 Sm2 S3 28.78(19) . .
O17 Sm2 S3 93.47(19) . .
O2 Sm2 S3 141.68(13) . .
O3 Sm2 S4 95.29(16) . .
O12 Sm2 S4 85.5(2) . .
O18 Sm2 S4 106.0(2) 5_665 .
O5 Sm2 S4 158.01(19) . .
O13 Sm2 S4 70.29(18) . .
O6 Sm2 S4 28.66(17) . .
O11 Sm2 S4 127.31(19) . .
O17 Sm2 S4 27.87(18) . .
O2 Sm2 S4 86.07(12) . .
S3 Sm2 S4 98.68(8) . .
O3 Sm2 Sm3 26.74(14) . .
O12 Sm2 Sm3 101.96(18) . .
O18 Sm2 Sm3 156.2(2) 5_665 .
O5 Sm2 Sm3 70.23(18) . .
O13 Sm2 Sm3 105.16(18) . .
O6 Sm2 Sm3 68.61(17) . .
O11 Sm2 Sm3 96.40(19) . .
O17 Sm2 Sm3 124.81(17) . .
O2 Sm2 Sm3 36.39(11) . .
S3 Sm2 Sm3 105.55(6) . .
S4 Sm2 Sm3 97.25(6) . .
O3 Sm3 O3 113.8(3) 2 .
O3 Sm3 O1 136.6(2) 2 2
O3 Sm3 O1 93.0(2) . 2
O3 Sm3 O1 93.0(2) 2 .
O3 Sm3 O1 136.6(2) . .
O1 Sm3 O1 89.0(3) 2 .
O3 Sm3 O4 75.0(2) 2 .
O3 Sm3 O4 78.3(2) . .
O1 Sm3 O4 146.6(2) 2 .
O1 Sm3 O4 76.7(2) . .
O3 Sm3 O4 78.3(2) 2 2
O3 Sm3 O4 75.0(2) . 2
O1 Sm3 O4 76.7(2) 2 2
O1 Sm3 O4 146.6(2) . 2
O4 Sm3 O4 129.9(4) . 2
O3 Sm3 O2 72.6(2) 2 2
O3 Sm3 O2 151.7(2) . 2
O1 Sm3 O2 68.5(2) 2 2
O1 Sm3 O2 66.81(19) . 2
O4 Sm3 O2 128.9(2) . 2
O4 Sm3 O2 79.8(2) 2 2
O3 Sm3 O2 151.7(2) 2 .
O3 Sm3 O2 72.6(2) . .
O1 Sm3 O2 66.81(19) 2 .
O1 Sm3 O2 68.5(2) . .
O4 Sm3 O2 79.8(2) . .
O4 Sm3 O2 128.9(2) 2 .
O2 Sm3 O2 115.6(3) 2 .
O3 Sm3 Sm1 119.43(15) 2 .
O3 Sm3 Sm1 104.44(15) . .
O1 Sm3 Sm1 82.59(14) 2 .
O1 Sm3 Sm1 32.99(14) . .
O4 Sm3 Sm1 68.89(17) . .
O4 Sm3 Sm1 159.18(18) 2 .
O2 Sm3 Sm1 94.55(14) 2 .
O2 Sm3 Sm1 36.70(13) . .
O3 Sm3 Sm1 104.44(15) 2 2
O3 Sm3 Sm1 119.43(15) . 2
O1 Sm3 Sm1 32.99(14) 2 2
O1 Sm3 Sm1 82.59(14) . 2
O4 Sm3 Sm1 159.19(18) . 2
O4 Sm3 Sm1 68.89(17) 2 2
O2 Sm3 Sm1 36.70(13) 2 2
O2 Sm3 Sm1 94.55(14) . 2
Sm1 Sm3 Sm1 94.58(2) . 2
O3 Sm3 Sm2 27.36(15) 2 2
O3 Sm3 Sm2 131.32(16) . 2
O1 Sm3 Sm2 109.74(14) 2 2
O1 Sm3 Sm2 87.70(14) . 2
O4 Sm3 Sm2 99.84(17) . 2
O4 Sm3 Sm2 69.66(18) 2 2
O2 Sm3 Sm2 46.39(14) 2 2
O2 Sm3 Sm2 155.77(14) . 2
Sm1 Sm3 Sm2 120.371(13) . 2
Sm1 Sm3 Sm2 77.138(11) 2 2
O3 Sm3 Sm2 131.32(16) 2 .
O3 Sm3 Sm2 27.36(15) . .
O1 Sm3 Sm2 87.70(14) 2 .
O1 Sm3 Sm2 109.74(14) . .
O4 Sm3 Sm2 69.66(18) . .
O4 Sm3 Sm2 99.84(17) 2 .
O2 Sm3 Sm2 155.77(14) 2 .
O2 Sm3 Sm2 46.40(14) . .
Sm1 Sm3 Sm2 77.138(11) . .
Sm1 Sm3 Sm2 120.372(13) 2 .
Sm2 Sm3 Sm2 155.92(2) 2 .
O9 S1 O7 111.3(5) . .
O9 S1 O5 109.6(5) . .
O7 S1 O5 109.3(5) . .
O9 S1 O4 109.9(5) . .
O7 S1 O4 108.1(4) . .
O5 S1 O4 108.5(4) . .
O14 S2 O12 110.0(5) . .
O14 S2 O8 109.8(5) . .
O12 S2 O8 109.9(5) . .
O14 S2 O10 109.4(5) . .
O12 S2 O10 108.7(5) . .
O8 S2 O10 109.0(5) . .
O15 S3 O18 109.6(5) . .
O15 S3 O11 113.9(5) . .
O18 S3 O11 111.7(5) . .
O15 S3 O13 108.9(5) . .
O18 S3 O13 108.9(5) . .
O11 S3 O13 103.5(5) . .
O15 S3 Sm2 133.8(4) . .
O18 S3 Sm2 116.3(3) . .
O11 S3 Sm2 53.2(3) . .
O13 S3 Sm2 51.2(3) . .
O19 S4 O16 113.7(5) . .
O19 S4 O17 113.8(5) . .
O16 S4 O17 110.9(5) . .
O19 S4 O6 104.9(5) . .
O16 S4 O6 109.2(5) . .
O17 S4 O6 103.5(5) . .
O19 S4 Sm2 128.5(4) . .
O16 S4 Sm2 116.9(4) . .
O17 S4 Sm2 54.5(3) . .
O6 S4 Sm2 49.6(3) . .
O19 S4 Sm1 59.2(4) . 8_656
O16 S4 Sm1 126.5(4) . 8_656
O17 S4 Sm1 120.1(3) . 8_656
O6 S4 Sm1 45.8(3) . 8_656
Sm2 S4 Sm1 83.24(7) . 8_656
Sm1 O1 Sm3 114.0(2) . .
Sm1 O1 Sm1 120.4(2) . 7_566
Sm3 O1 Sm1 119.7(2) . 7_566
Sm3 O2 Sm1 107.5(2) . .
Sm3 O2 Sm1 109.1(2) . 8_656
Sm1 O2 Sm1 107.9(2) . 8_656
Sm3 O2 Sm2 97.22(19) . .
Sm1 O2 Sm2 133.2(2) . .
Sm1 O2 Sm2 100.21(18) 8_656 .
Sm3 O3 Sm2 125.9(3) . .
S1 O4 Sm3 132.2(4) . .
S1 O5 Sm2 138.9(4) . .
S4 O6 Sm1 107.1(4) . 8_656
S4 O6 Sm2 101.7(4) . .
Sm1 O6 Sm2 120.9(3) 8_656 .
S1 O7 Sm1 138.9(4) . .
S2 O8 Sm1 136.7(5) . 8_656
S2 O10 Sm1 135.9(5) . .
S3 O11 Sm2 98.1(4) . .
S2 O12 Sm2 142.2(5) . .
S3 O13 Sm2 100.2(4) . .
S4 O17 Sm2 97.7(4) . .
S3 O18 Sm2 159.3(5) . 5_665
S4 O19 Sm1 93.8(4) . 8_656
N1 C1 H1A 109.5 . .
N1 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
N1 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
N1 C2 H2A 109.5 . .
N1 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
N1 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
N2 C3 H3A 109.5 . .
N2 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
N2 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
N2 C4 H4A 109.5 . .
N2 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
N2 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
N3 C5 H5A 109.5 . .
N3 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
N3 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
N3 C6 H6A 109.5 . .
N3 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
N3 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
N4 C7 H7A 109.5 . .
N4 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
N4 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
N5 C8 C8 57.9(16) . 2
N5 C8 H8A 97.7 . .
C8 C8 H8A 155.4 2 .
N5 C8 H8B 118.2 . .
C8 C8 H8B 87.4 2 .
H8A C8 H8B 109.5 . .
N5 C8 H8C 111.7 . .
C8 C8 H8C 79.9 2 .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C1 N1 C2 111.6(11) . .
C1 N1 H1D 109.3 . .
C2 N1 H1D 109.3 . .
C1 N1 H1E 109.3 . .
C2 N1 H1E 109.3 . .
H1D N1 H1E 108.0 . .
C4 N2 C3 115.6(14) . .
C4 N2 H2D 108.4 . .
C3 N2 H2D 108.4 . .
C4 N2 H2E 108.4 . .
C3 N2 H2E 108.4 . .
H2D N2 H2E 107.4 . .
C5 N3 C6 123(2) . .
C5 N3 H3D 106.5 . .
C6 N3 H3D 106.5 . .
C5 N3 H3E 106.5 . .
C6 N3 H3E 106.5 . .
H3D N3 H3E 106.5 . .
C7 N4 C7 112(3) . 2_565
C7 N4 H4D 108.7 . .
C7 N4 H4D 107.0 2_565 .
C8 N5 C8 64(3) 2 .
C8 N5 H5D 120.5 2 .
C8 N5 H5D 116.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm1 O10 2.272(8) .
Sm1 O7 2.305(7) .
Sm1 O8 2.311(7) 7_566
Sm1 O1 2.317(6) .
Sm1 O1 2.346(6) 8_656
Sm1 O6 2.407(7) 7_566
Sm1 O2 2.437(6) .
Sm1 O2 2.568(6) 7_566
Sm1 O19 2.763(9) 7_566
Sm1 S4 3.210(3) 7_566
Sm1 Sm3 3.8890(7) .
Sm1 Sm3 4.0357(7) 7_566
Sm2 O3 2.262(6) .
Sm2 O12 2.300(7) .
Sm2 O18 2.312(7) 5_665
Sm2 O5 2.323(7) .
Sm2 O13 2.428(7) .
Sm2 O6 2.432(7) .
Sm2 O11 2.479(9) .
Sm2 O17 2.567(8) .
Sm2 O2 2.910(6) .
Sm2 S3 3.067(3) .
Sm2 S4 3.126(3) .
Sm2 Sm3 3.9873(5) .
Sm3 O3 2.215(5) 2
Sm3 O3 2.215(5) .
Sm3 O1 2.321(6) 2
Sm3 O1 2.321(6) .
Sm3 O4 2.372(7) .
Sm3 O4 2.372(7) 2
Sm3 O2 2.384(6) 2
Sm3 O2 2.384(6) .
Sm3 Sm1 3.8890(7) 2
Sm3 Sm2 3.9873(5) 2
S1 O9 1.433(7) .
S1 O7 1.470(7) .
S1 O5 1.470(7) .
S1 O4 1.478(7) .
S2 O14 1.453(8) .
S2 O12 1.464(7) .
S2 O8 1.471(8) .
S2 O10 1.481(8) .
S3 O15 1.418(8) .
S3 O18 1.463(7) .
S3 O11 1.491(8) .
S3 O13 1.492(8) .
S4 O19 1.463(8) .
S4 O16 1.468(9) .
S4 O17 1.474(8) .
S4 O6 1.531(7) .
S4 Sm1 3.210(3) 8_656
O1 Sm1 2.346(6) 7_566
O2 Sm1 2.568(6) 8_656
O6 Sm1 2.406(7) 8_656
O8 Sm1 2.311(7) 8_656
O18 Sm2 2.312(7) 5_665
O19 Sm1 2.762(9) 8_656
C1 N1 1.423(17) .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C2 N1 1.448(16) .
C2 H2A 0.9600 .
C2 H2B 0.9600 .
C2 H2C 0.9600 .
C3 N2 1.466(19) .
C3 H3A 0.9600 .
C3 H3B 0.9600 .
C3 H3C 0.9600 .
C4 N2 1.438(18) .
C4 H4A 0.9600 .
C4 H4B 0.9600 .
C4 H4C 0.9600 .
C5 N3 1.47(3) .
C5 H5A 0.9600 .
C5 H5B 0.9600 .
C5 H5C 0.9600 .
C6 N3 1.50(2) .
C6 H6A 0.9600 .
C6 H6B 0.9600 .
C6 H6C 0.9600 .
C7 N4 1.473(17) .
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
C8 N5 1.474(19) .
C8 C8 1.56(7) 2
C8 H8A 0.9611 .
C8 H8B 0.9609 .
C8 H8C 0.9610 .
N1 H1D 0.8900 .
N1 H1E 0.8900 .
N2 H2D 0.8900 .
N2 H2E 0.8900 .
N3 H3D 0.8900 .
N3 H3E 0.8900 .
N4 C7 1.473(17) 2_565
N4 H4D 0.9009 .
N5 C8 1.474(19) 2
N5 H5D 0.9010 .
