#------------------------------------------------------------------------------
#$Date: 2016-03-05 12:20:24 +0200 (Sat, 05 Mar 2016) $
#$Revision: 177865 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/79/7037988.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_7037988
loop_
_publ_author_name
'Maria, Leonor'
'Soares, Marina'
'Santos, Isabel C.'
'Sousa, Vânia R'
'Mora, Elsa'
'Marçalo, Joaquim'
'Luzyanin, Konstantin V.'
_publ_section_title
;
 A novel samarium(ii) complex bearing a dianionic bis(phenolate) cyclam
 ligand: synthesis, structure and electron-transfer reactions.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3778
_journal_page_last               3790
_journal_paper_doi               10.1039/c5dt04647e
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C90 H150 N8 O4 S Sm2'
_chemical_formula_weight         1740.94
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-11-24 deposited with the CCDC.
2016-01-14 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 115.1330(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.8177(3)
_cell_length_b                   37.3695(8)
_cell_length_c                   18.0889(4)
_cell_measurement_reflns_used    9899
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.11
_cell_measurement_theta_min      2.25
_cell_volume                     9680.0(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare et al, 1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0709
_diffrn_reflns_av_sigmaI/netI    0.0768
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            68171
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.43
_exptl_absorpt_coefficient_mu    1.271
_exptl_absorpt_correction_T_max  0.9052
_exptl_absorpt_correction_T_min  0.6304
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3672
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_platon_squeeze_details
;
;
_refine_diff_density_max         5.285
_refine_diff_density_min         -1.634
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     960
_refine_ls_number_reflns         16883
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0921
_refine_ls_R_factor_gt           0.0605
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0807P)²+3.4101P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1387
_refine_ls_wR_factor_ref         0.1507
_reflns_number_gt                11960
_reflns_number_total             16883
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt04647e2.cif
_cod_data_source_block           Complex4
_cod_depositor_comments
'Adding full bibliography for 7037985--7037989.cif.'
_cod_original_cell_volume        9680.0(3)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7037988
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y+1/2, z+1/2'
'-x, -y, -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
_atom_site_disorder_group
Sm1 Sm 0.17414(2) 0.201407(8) -0.015178(18) 0.02398(10) Uani 1 1 d . .
Sm2 Sm 0.21175(2) 0.089394(8) 0.167980(19) 0.02715(11) Uani 1 1 d . .
S1 S 0.19527(12) 0.14676(4) 0.07944(10) 0.0363(4) Uani 1 1 d . .
O1 O 0.0636(3) 0.18131(12) -0.1267(2) 0.0311(10) Uani 1 1 d . .
O2 O 0.2980(3) 0.19300(11) -0.0354(2) 0.0282(10) Uani 1 1 d . .
O3 O 0.2019(3) 0.10936(12) 0.2763(2) 0.0315(10) Uani 1 1 d . .
O4 O 0.3603(3) 0.08006(11) 0.2108(3) 0.0331(10) Uani 1 1 d . .
N1 N 0.0049(3) 0.22763(12) -0.0249(3) 0.0259(12) Uani 1 1 d . .
N2 N 0.1596(4) 0.26693(14) -0.0815(3) 0.0363(13) Uani 1 1 d . .
N3 N 0.3034(3) 0.24532(14) 0.0888(3) 0.0297(12) Uani 1 1 d . .
N4 N 0.1194(4) 0.24702(15) 0.1967(3) 0.0414(15) Uani 1 1 d . .
N5 N 0.0174(3) 0.09367(14) 0.1242(3) 0.0302(12) Uani 1 1 d . .
N6 N 0.1539(4) 0.05443(13) 0.0274(3) 0.0301(12) Uani 1 1 d . .
N7 N 0.2388(4) 0.01840(14) 0.1926(3) 0.0311(12) Uani 1 1 d . .
N8 N -0.0080(4) 0.01704(15) 0.2238(3) 0.0388(14) Uani 1 1 d . .
C1 C -0.0465(5) 0.25173(17) -0.0941(4) 0.0420(18) Uani 1 1 d . .
H1A H -0.1075 0.2574 -0.0939 0.050 Uiso 1 1 calc R .
H1B H -0.0592 0.2387 -0.1454 0.050 Uiso 1 1 calc R .
C2 C 0.0023(5) 0.2868(2) -0.0951(5) 0.0466(19) Uani 1 1 d . .
H2A H -0.0455 0.3049 -0.1259 0.056 Uiso 1 1 calc R .
H2B H 0.0360 0.2955 -0.0384 0.056 Uiso 1 1 calc R .
C3 C 0.0671(6) 0.2837(2) -0.1309(5) 0.065(3) Uani 1 1 d . .
H3A H 0.0785 0.3081 -0.1463 0.078 Uiso 1 1 calc R .
H3B H 0.0364 0.2699 -0.1821 0.078 Uiso 1 1 calc R .
C4 C 0.2136(6) 0.2926(2) -0.0168(6) 0.061(2) Uani 1 1 d . .
H4A H 0.1762 0.2993 0.0133 0.073 Uiso 1 1 calc R .
H4B H 0.2238 0.3146 -0.0425 0.073 Uiso 1 1 calc R .
C5 C 0.3108(4) 0.27806(17) 0.0459(4) 0.0366(16) Uani 1 1 d . .
H5A H 0.3499 0.2728 0.0166 0.044 Uiso 1 1 calc R .
H5B H 0.3427 0.2969 0.0868 0.044 Uiso 1 1 calc R .
C6 C 0.2820(5) 0.25653(19) 0.1582(4) 0.0403(17) Uani 1 1 d . .
H6A H 0.3314 0.2731 0.1938 0.048 Uiso 1 1 calc R .
H6B H 0.2222 0.2698 0.1363 0.048 Uiso 1 1 calc R .
C7 C 0.2753(5) 0.2260(2) 0.2086(4) 0.0434(18) Uani 1 1 d . .
H7A H 0.3386 0.2202 0.2505 0.052 Uiso 1 1 calc R .
H7B H 0.2515 0.2048 0.1731 0.052 Uiso 1 1 calc R .
C8 C 0.2099(5) 0.2338(2) 0.2519(4) 0.0453(18) Uani 1 1 d . .
H8A H 0.2019 0.2116 0.2779 0.054 Uiso 1 1 calc R .
H8B H 0.2403 0.2517 0.2956 0.054 Uiso 1 1 calc R .
C9 C 0.0661(5) 0.22286(19) 0.1291(4) 0.0417(17) Uani 1 1 d . .
H9A H 0.0231 0.2083 0.1436 0.050 Uiso 1 1 calc R .
H9B H 0.1094 0.2064 0.1194 0.050 Uiso 1 1 calc R .
C10 C 0.0094(5) 0.24448(18) 0.0506(4) 0.0371(16) Uani 1 1 d . .
H10A H -0.0550 0.2477 0.0454 0.045 Uiso 1 1 calc R .
H10B H 0.0377 0.2685 0.0560 0.045 Uiso 1 1 calc R .
C11 C 0.1989(8) 0.2617(2) -0.1406(6) 0.084(3) Uani 1 1 d . .
H11A H 0.1541 0.2487 -0.1881 0.127 Uiso 1 1 calc R .
H11B H 0.2569 0.2479 -0.1152 0.127 Uiso 1 1 calc R .
H11C H 0.2122 0.2850 -0.1581 0.127 Uiso 1 1 calc R .
C12 C 0.0631(5) 0.2548(2) 0.2423(5) 0.063(2) Uani 1 1 d . .
H12A H 0.0505 0.2324 0.2643 0.094 Uiso 1 1 calc R .
H12B H 0.0039 0.2658 0.2056 0.094 Uiso 1 1 calc R .
H12C H 0.0976 0.2712 0.2874 0.094 Uiso 1 1 calc R .
C13 C -0.0459(4) 0.19328(16) -0.0377(4) 0.0293(14) Uani 1 1 d . .
H13A H -0.1002 0.1971 -0.0248 0.035 Uiso 1 1 calc R .
H13B H -0.0042 0.1759 0.0027 0.035 Uiso 1 1 calc R .
C14 C -0.0819(4) 0.17573(16) -0.1225(4) 0.0305(15) Uani 1 1 d . .
C15 C -0.1743(4) 0.16379(17) -0.1577(4) 0.0339(15) Uani 1 1 d . .
H15 H -0.2135 0.1690 -0.1313 0.041 Uiso 1 1 calc R .
C16 C -0.2104(4) 0.14459(18) -0.2299(4) 0.0352(16) Uani 1 1 d . .
C17 C -0.1502(4) 0.13797(17) -0.2656(4) 0.0346(16) Uani 1 1 d . .
H17 H -0.1738 0.1248 -0.3152 0.041 Uiso 1 1 calc R .
C18 C -0.0574(4) 0.14920(17) -0.2344(4) 0.0278(14) Uani 1 1 d . .
C19 C -0.0229(4) 0.16884(16) -0.1599(3) 0.0254(14) Uani 1 1 d . .
C20 C -0.3112(4) 0.13081(19) -0.2693(5) 0.0452(19) Uani 1 1 d . .
C21 C 0.0060(4) 0.13916(17) -0.2754(4) 0.0320(15) Uani 1 1 d . .
C22 C -0.3629(6) 0.1502(3) -0.3525(7) 0.100(4) Uani 1 1 d . .
H22A H -0.4241 0.1390 -0.3828 0.151 Uiso 1 1 calc R .
H22B H -0.3260 0.1482 -0.3842 0.151 Uiso 1 1 calc R .
H22C H -0.3712 0.1755 -0.3429 0.151 Uiso 1 1 calc R .
C23 C -0.3155(6) 0.0920(2) -0.2904(7) 0.083(3) Uani 1 1 d . .
H23A H -0.2912 0.0777 -0.2402 0.125 Uiso 1 1 calc R .
H23B H -0.2777 0.0875 -0.3206 0.125 Uiso 1 1 calc R .
H23C H -0.3804 0.0852 -0.3243 0.125 Uiso 1 1 calc R .
C24 C -0.3624(7) 0.1395(5) -0.2234(9) 0.158(8) Uani 1 1 d . .
H24A H -0.4276 0.1321 -0.2537 0.237 Uiso 1 1 calc R .
H24B H -0.3599 0.1654 -0.2141 0.237 Uiso 1 1 calc R .
H24C H -0.3351 0.1271 -0.1707 0.237 Uiso 1 1 calc R .
C25 C 0.0868(5) 0.1158(2) -0.2164(4) 0.0427(18) Uani 1 1 d . .
H25A H 0.1258 0.1300 -0.1684 0.064 Uiso 1 1 calc R .
H25B H 0.1246 0.1075 -0.2441 0.064 Uiso 1 1 calc R .
H25C H 0.0613 0.0952 -0.1993 0.064 Uiso 1 1 calc R .
C26 C 0.0468(5) 0.17280(19) -0.2970(4) 0.0371(16) Uani 1 1 d . .
H26A H -0.0041 0.1872 -0.3367 0.056 Uiso 1 1 calc R .
H26B H 0.0897 0.1657 -0.3206 0.056 Uiso 1 1 calc R .
H26C H 0.0805 0.1869 -0.2475 0.056 Uiso 1 1 calc R .
C27 C -0.0444(5) 0.1178(2) -0.3543(4) 0.0426(18) Uani 1 1 d . .
H27A H -0.0694 0.0957 -0.3423 0.064 Uiso 1 1 calc R .
H27B H -0.0003 0.1119 -0.3775 0.064 Uiso 1 1 calc R .
H27C H -0.0957 0.1321 -0.3935 0.064 Uiso 1 1 calc R .
C28 C 0.3937(4) 0.22489(19) 0.1206(4) 0.0360(16) Uani 1 1 d . .
H28A H 0.3830 0.2016 0.1412 0.043 Uiso 1 1 calc R .
H28B H 0.4396 0.2382 0.1680 0.043 Uiso 1 1 calc R .
C29 C 0.4380(4) 0.21756(17) 0.0630(3) 0.0286(14) Uani 1 1 d . .
C30 C 0.5316(4) 0.22572(17) 0.0880(4) 0.0322(15) Uani 1 1 d . .
H30 H 0.5635 0.2384 0.1376 0.039 Uiso 1 1 calc R .
C31 C 0.5808(4) 0.21588(18) 0.0426(4) 0.0316(15) Uani 1 1 d . .
C32 C 0.5307(4) 0.19643(17) -0.0276(4) 0.0321(15) Uani 1 1 d . .
H32 H 0.5632 0.1887 -0.0585 0.038 Uiso 1 1 calc R .
C33 C 0.4368(4) 0.18721(17) -0.0570(4) 0.0287(14) Uani 1 1 d . .
C34 C 0.3887(4) 0.19909(16) -0.0108(4) 0.0278(14) Uani 1 1 d . .
C35 C 0.6848(4) 0.2241(2) 0.0690(4) 0.0411(18) Uani 1 1 d . .
C36 C 0.3877(4) 0.16498(18) -0.1347(4) 0.0339(15) Uani 1 1 d . .
C37 C 0.7240(5) 0.2486(3) 0.1435(5) 0.070(3) Uani 1 1 d . .
H37A H 0.7257 0.2358 0.1913 0.105 Uiso 1 1 calc R .
H37B H 0.6842 0.2698 0.1335 0.105 Uiso 1 1 calc R .
H37C H 0.7874 0.2560 0.1536 0.105 Uiso 1 1 calc R .
C38 C 0.7388(5) 0.1893(3) 0.0872(6) 0.071(3) Uani 1 1 d . .
H38A H 0.8044 0.1942 0.1000 0.106 Uiso 1 1 calc R .
H38B H 0.7124 0.1736 0.0394 0.106 Uiso 1 1 calc R .
H38C H 0.7346 0.1775 0.1340 0.106 Uiso 1 1 calc R .
C39 C 0.6983(5) 0.2428(3) -0.0015(5) 0.062(2) Uani 1 1 d . .
H39A H 0.6615 0.2649 -0.0164 0.092 Uiso 1 1 calc R .
H39B H 0.6774 0.2268 -0.0489 0.092 Uiso 1 1 calc R .
H39C H 0.7645 0.2485 0.0160 0.092 Uiso 1 1 calc R .
C40 C 0.3534(5) 0.12957(19) -0.1122(5) 0.050(2) Uani 1 1 d . .
H40A H 0.4071 0.1162 -0.0730 0.074 Uiso 1 1 calc R .
H40B H 0.3213 0.1152 -0.1616 0.074 Uiso 1 1 calc R .
H40C H 0.3103 0.1349 -0.0876 0.074 Uiso 1 1 calc R .
C41 C 0.3057(5) 0.1851(2) -0.1980(4) 0.0409(17) Uani 1 1 d . .
H41A H 0.2597 0.1900 -0.1762 0.061 Uiso 1 1 calc R .
H41B H 0.2767 0.1705 -0.2475 0.061 Uiso 1 1 calc R .
H41C H 0.3276 0.2077 -0.2111 0.061 Uiso 1 1 calc R .
C42 C 0.4532(5) 0.1550(2) -0.1744(5) 0.0476(19) Uani 1 1 d . .
H42A H 0.4799 0.1769 -0.1858 0.071 Uiso 1 1 calc R .
H42B H 0.4179 0.1422 -0.2255 0.071 Uiso 1 1 calc R .
H42C H 0.5036 0.1397 -0.1372 0.071 Uiso 1 1 calc R .
C43 C -0.0233(5) 0.09866(17) 0.0347(4) 0.0330(15) Uani 1 1 d . .
H43A H 0.0100 0.1186 0.0223 0.040 Uiso 1 1 calc R .
H43B H -0.0893 0.1060 0.0159 0.040 Uiso 1 1 calc R .
C44 C -0.0196(5) 0.06570(18) -0.0147(4) 0.0370(16) Uani 1 1 d . .
H44A H -0.0171 0.0440 0.0175 0.044 Uiso 1 1 calc R .
H44B H -0.0783 0.0647 -0.0653 0.044 Uiso 1 1 calc R .
C45 C 0.0613(5) 0.06475(19) -0.0376(4) 0.0390(17) Uani 1 1 d . .
H45A H 0.0456 0.0478 -0.0836 0.047 Uiso 1 1 calc R .
H45B H 0.0674 0.0888 -0.0579 0.047 Uiso 1 1 calc R .
C46 C 0.1549(5) 0.01563(16) 0.0422(4) 0.0369(16) Uani 1 1 d . .
H46A H 0.1550 0.0028 -0.0056 0.044 Uiso 1 1 calc R .
H46B H 0.0970 0.0090 0.0472 0.044 Uiso 1 1 calc R .
C47 C 0.2385(4) 0.00338(17) 0.1185(4) 0.0321(15) Uani 1 1 d . .
H47A H 0.2378 -0.0231 0.1217 0.039 Uiso 1 1 calc R .
H47B H 0.2966 0.0105 0.1144 0.039 Uiso 1 1 calc R .
C48 C 0.1668(5) 0.00042(18) 0.2119(4) 0.0394(17) Uani 1 1 d . .
H48A H 0.1047 0.0055 0.1672 0.047 Uiso 1 1 calc R .
H48B H 0.1769 -0.0257 0.2127 0.047 Uiso 1 1 calc R .
C49 C 0.1649(5) 0.0107(2) 0.2893(4) 0.0422(18) Uani 1 1 d . .
H49A H 0.1754 0.0368 0.2972 0.051 Uiso 1 1 calc R .
H49B H 0.2166 -0.0015 0.3347 0.051 Uiso 1 1 calc R .
C50 C 0.0719(5) 0.0012(2) 0.2927(5) 0.0453(18) Uani 1 1 d . .
H50A H 0.0647 -0.0252 0.2914 0.054 Uiso 1 1 calc R .
H50B H 0.0729 0.0100 0.3447 0.054 Uiso 1 1 calc R .
C51 C -0.0095(5) 0.05615(18) 0.2293(4) 0.0402(17) Uani 1 1 d . .
H51A H 0.0549 0.0650 0.2609 0.048 Uiso 1 1 calc R .
H51B H -0.0472 0.0631 0.2588 0.048 Uiso 1 1 calc R .
C52 C -0.0508(5) 0.0736(2) 0.1443(4) 0.0413(17) Uani 1 1 d . .
H52A H -0.0792 0.0547 0.1027 0.050 Uiso 1 1 calc R .
H52B H -0.1013 0.0901 0.1406 0.050 Uiso 1 1 calc R .
C53 C 0.2274(5) 0.0633(2) -0.0009(4) 0.0437(18) Uani 1 1 d . .
H53A H 0.2135 0.0511 -0.0527 0.066 Uiso 1 1 calc R .
H53B H 0.2884 0.0554 0.0401 0.066 Uiso 1 1 calc R .
H53C H 0.2287 0.0892 -0.0085 0.066 Uiso 1 1 calc R .
C54 C -0.0962(5) 0.0014(2) 0.2164(5) 0.0483(19) Uani 1 1 d . .
H54A H -0.0955 -0.0245 0.2078 0.072 Uiso 1 1 calc R .
H54B H -0.1482 0.0122 0.1699 0.072 Uiso 1 1 calc R .
H54C H -0.1038 0.0060 0.2666 0.072 Uiso 1 1 calc R .
C55 C 0.0247(4) 0.13052(16) 0.1592(4) 0.0289(14) Uani 1 1 d . .
H55A H -0.0372 0.1421 0.1309 0.035 Uiso 1 1 calc R .
H55B H 0.0689 0.1443 0.1446 0.035 Uiso 1 1 calc R .
C56 C 0.0546(4) 0.13489(16) 0.2492(4) 0.0276(14) Uani 1 1 d . .
C57 C -0.0057(4) 0.14968(16) 0.2782(4) 0.0294(14) Uani 1 1 d . .
H57 H -0.0677 0.1552 0.2406 0.035 Uiso 1 1 calc R .
C58 C 0.0211(4) 0.15660(18) 0.3594(4) 0.0336(15) Uani 1 1 d . .
C59 C 0.1138(5) 0.14868(17) 0.4127(4) 0.0358(16) Uani 1 1 d . .
H59 H 0.1337 0.1539 0.4690 0.043 Uiso 1 1 calc R .
C60 C 0.1772(4) 0.13408(16) 0.3890(4) 0.0276(14) Uani 1 1 d . .
C61 C 0.1473(4) 0.12545(16) 0.3053(4) 0.0275(14) Uani 1 1 d . .
C62 C -0.0480(5) 0.1732(2) 0.3905(4) 0.0427(18) Uani 1 1 d . .
C63 C 0.2788(4) 0.12679(19) 0.4498(4) 0.0367(16) Uani 1 1 d . .
C64 C -0.1371(5) 0.1506(2) 0.3567(6) 0.062(2) Uani 1 1 d . .
H64A H -0.1229 0.1264 0.3797 0.093 Uiso 1 1 calc R .
H64B H -0.1616 0.1493 0.2971 0.093 Uiso 1 1 calc R .
H64C H -0.1839 0.1616 0.3717 0.093 Uiso 1 1 calc R .
C65 C -0.0088(6) 0.1741(3) 0.4820(5) 0.071(3) Uani 1 1 d . .
H65A H -0.0554 0.1841 0.4985 0.106 Uiso 1 1 calc R .
H65B H 0.0475 0.1889 0.5037 0.106 Uiso 1 1 calc R .
H65C H 0.0069 0.1497 0.5034 0.106 Uiso 1 1 calc R .
C66 C -0.0691(6) 0.2122(2) 0.3580(5) 0.055(2) Uani 1 1 d . .
H66A H -0.1181 0.2223 0.3715 0.082 Uiso 1 1 calc R .
H66B H -0.0904 0.2122 0.2987 0.082 Uiso 1 1 calc R .
H66C H -0.0124 0.2266 0.3835 0.082 Uiso 1 1 calc R .
C67 C 0.3462(5) 0.1475(2) 0.4246(5) 0.057(2) Uani 1 1 d . .
H67A H 0.3438 0.1376 0.3737 0.085 Uiso 1 1 calc R .
H67B H 0.4098 0.1455 0.4677 0.085 Uiso 1 1 calc R .
H67C H 0.3279 0.1728 0.4164 0.085 Uiso 1 1 calc R .
C68 C 0.3019(5) 0.0865(2) 0.4542(4) 0.0475(19) Uani 1 1 d . .
H68A H 0.2597 0.0732 0.4712 0.071 Uiso 1 1 calc R .
H68B H 0.3666 0.0827 0.4940 0.071 Uiso 1 1 calc R .
H68C H 0.2940 0.0781 0.4004 0.071 Uiso 1 1 calc R .
C69 C 0.2974(5) 0.1384(2) 0.5380(4) 0.053(2) Uani 1 1 d . .
H69A H 0.2820 0.1638 0.5381 0.080 Uiso 1 1 calc R .
H69B H 0.3634 0.1346 0.5745 0.080 Uiso 1 1 calc R .
H69C H 0.2585 0.1241 0.5569 0.080 Uiso 1 1 calc R .
C70 C 0.3325(4) 0.01280(18) 0.2643(4) 0.0342(16) Uani 1 1 d . .
H70A H 0.3342 0.0274 0.3105 0.041 Uiso 1 1 calc R .
H70B H 0.3370 -0.0126 0.2811 0.041 Uiso 1 1 calc R .
C71 C 0.4177(4) 0.02181(17) 0.2505(4) 0.0301(14) Uani 1 1 d . .
C72 C 0.4858(4) -0.00359(17) 0.2656(4) 0.0317(15) Uani 1 1 d . .
H72 H 0.4745 -0.0272 0.2788 0.038 Uiso 1 1 calc R .
C73 C 0.5699(5) 0.00363(17) 0.2627(4) 0.0330(15) Uani 1 1 d . .
C74 C 0.5821(4) 0.03873(16) 0.2414(4) 0.0273(14) Uani 1 1 d . .
H74 H 0.6394 0.0446 0.2390 0.033 Uiso 1 1 calc R .
C75 C 0.5143(4) 0.06563(15) 0.2233(4) 0.0288(14) Uani 1 1 d . .
C76 C 0.4294(4) 0.05668(17) 0.2274(4) 0.0278(14) Uani 1 1 d . .
C77 C 0.6486(5) -0.0237(2) 0.2825(4) 0.0448(18) Uani 1 1 d . .
C78 C 0.5311(5) 0.10352(18) 0.1990(5) 0.0412(17) Uani 1 1 d . .
C79 C 0.6748(6) -0.0282(2) 0.2104(6) 0.063(2) Uani 1 1 d . .
H79A H 0.6222 -0.0389 0.1641 0.094 Uiso 1 1 calc R .
H79B H 0.7295 -0.0438 0.2266 0.094 Uiso 1 1 calc R .
H79C H 0.6893 -0.0047 0.1945 0.094 Uiso 1 1 calc R .
C80 C 0.7361(6) -0.0113(3) 0.3574(6) 0.082(3) Uani 1 1 d . .
H80A H 0.7877 -0.0278 0.3668 0.123 Uiso 1 1 calc R .
H80B H 0.7227 -0.0109 0.4056 0.123 Uiso 1 1 calc R .
H80C H 0.7534 0.0128 0.3475 0.123 Uiso 1 1 calc R .
C81 C 0.6201(6) -0.0609(2) 0.2994(7) 0.078(3) Uani 1 1 d . .
H81A H 0.5642 -0.0689 0.2521 0.116 Uiso 1 1 calc R .
H81B H 0.6068 -0.0599 0.3475 0.116 Uiso 1 1 calc R .
H81C H 0.6712 -0.0778 0.3094 0.116 Uiso 1 1 calc R .
C82 C 0.5217(6) 0.1312(2) 0.2564(5) 0.056(2) Uani 1 1 d . .
H82A H 0.4585 0.1302 0.2537 0.084 Uiso 1 1 calc R .
H82B H 0.5331 0.1551 0.2402 0.084 Uiso 1 1 calc R .
H82C H 0.5674 0.1262 0.3123 0.084 Uiso 1 1 calc R .
C83 C 0.4609(5) 0.11196(19) 0.1120(4) 0.0454(18) Uani 1 1 d . .
H83A H 0.3976 0.1121 0.1093 0.068 Uiso 1 1 calc R .
H83B H 0.4650 0.0937 0.0748 0.068 Uiso 1 1 calc R .
H83C H 0.4748 0.1355 0.0961 0.068 Uiso 1 1 calc R .
C84 C 0.6296(5) 0.1076(2) 0.2010(5) 0.057(2) Uani 1 1 d . .
H84A H 0.6386 0.1324 0.1882 0.085 Uiso 1 1 calc R .
H84B H 0.6353 0.0915 0.1605 0.085 Uiso 1 1 calc R .
H84C H 0.6771 0.1014 0.2555 0.085 Uiso 1 1 calc R .
C100 C 0.4803(10) -0.0157(3) -0.0054(9) 0.116(4) Uiso 1 1 d . .
C101 C 0.3992(12) -0.0238(5) 0.0199(10) 0.152(6) Uiso 1 1 d . .
H10C H 0.4225 -0.0167 0.0780 0.182 Uiso 1 1 calc R .
H10D H 0.3484 -0.0068 -0.0113 0.182 Uiso 1 1 calc R .
C102 C 0.3568(13) -0.0569(6) 0.0134(11) 0.185(8) Uiso 1 1 d . .
H10E H 0.3395 -0.0666 -0.0415 0.277 Uiso 1 1 calc R .
H10F H 0.3006 -0.0542 0.0229 0.277 Uiso 1 1 calc R .
H10G H 0.4003 -0.0733 0.0540 0.277 Uiso 1 1 calc R .
C112 C 0.551(3) 0.0059(11) 0.490(2) 0.086(13) Uiso 0.31(3) 1 d P 1
C111 C 0.542(3) 0.0412(9) 0.485(2) 0.074(11) Uiso 0.31(3) 1 d P 1
H11D H 0.4760 0.0447 0.4451 0.089 Uiso 0.31(3) 1 calc PR 1
H11E H 0.5438 0.0482 0.5384 0.089 Uiso 0.31(3) 1 calc PR 1
C110 C 0.581(3) 0.0641(13) 0.470(3) 0.108(16) Uiso 0.31(3) 1 d P 1
H11F H 0.6480 0.0610 0.5017 0.162 Uiso 0.31(3) 1 calc PR 1
H11G H 0.5613 0.0871 0.4843 0.162 Uiso 0.31(3) 1 calc PR 1
H11H H 0.5655 0.0638 0.4116 0.162 Uiso 0.31(3) 1 calc PR 1
C211 C 0.594(2) 0.0383(8) 0.4849(18) 0.160(11) Uiso 0.69(3) 1 d PD 2
H21A H 0.6464 0.0259 0.5294 0.192 Uiso 0.69(3) 1 calc PR 2
H21B H 0.5884 0.0253 0.4353 0.192 Uiso 0.69(3) 1 calc PR 2
C212 C 0.5103(17) 0.0173(7) 0.4964(15) 0.128(9) Uiso 0.69(3) 1 d PD 2
C210 C 0.655(2) 0.0715(8) 0.4759(19) 0.196(14) Uiso 0.69(3) 1 d PD 2
H21C H 0.6721 0.0668 0.4308 0.293 Uiso 0.69(3) 1 calc PR 2
H21D H 0.7116 0.0743 0.5268 0.293 Uiso 0.69(3) 1 calc PR 2
H21E H 0.6177 0.0935 0.4649 0.293 Uiso 0.69(3) 1 calc PR 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'
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
O2 Sm1 O1 102.88(15) . .
O2 Sm1 S1 97.18(11) . .
O1 Sm1 S1 99.70(12) . .
O2 Sm1 N3 74.40(15) . .
O1 Sm1 N3 160.32(16) . .
S1 Sm1 N3 99.98(12) . .
O2 Sm1 N2 88.21(16) . .
O1 Sm1 N2 91.02(16) . .
S1 Sm1 N2 166.56(12) . .
N3 Sm1 N2 69.54(16) . .
O2 Sm1 N1 162.88(15) . .
O1 Sm1 N1 71.90(14) . .
S1 Sm1 N1 99.76(11) . .
N3 Sm1 N1 104.82(14) . .
N2 Sm1 N1 75.77(16) . .
O3 Sm2 O4 102.47(16) . .
O3 Sm2 S1 104.16(12) . .
O4 Sm2 S1 99.29(12) . .
O3 Sm2 N6 155.53(16) . .
O4 Sm2 N6 98.26(16) . .
S1 Sm2 N6 84.99(12) . .
O3 Sm2 N7 104.90(16) . .
O4 Sm2 N7 73.18(15) . .
S1 Sm2 N7 150.91(12) . .
N6 Sm2 N7 68.86(15) . .
O3 Sm2 N5 75.32(15) . .
O4 Sm2 N5 172.50(15) . .
S1 Sm2 N5 88.20(11) . .
N6 Sm2 N5 82.45(15) . .
N7 Sm2 N5 100.30(15) . .
Sm1 S1 Sm2 176.89(8) . .
C19 O1 Sm1 144.5(4) . .
C34 O2 Sm1 147.7(4) . .
C61 O3 Sm2 145.3(4) . .
C76 O4 Sm2 148.1(4) . .
C1 N1 C10 108.5(5) . .
C1 N1 C13 109.3(5) . .
C10 N1 C13 108.9(5) . .
C1 N1 Sm1 115.9(4) . .
C10 N1 Sm1 115.1(3) . .
C13 N1 Sm1 98.5(3) . .
C11 N2 C4 112.7(7) . .
C11 N2 C3 103.5(7) . .
C4 N2 C3 106.9(6) . .
C11 N2 Sm1 102.8(4) . .
C4 N2 Sm1 109.1(4) . .
C3 N2 Sm1 121.7(5) . .
C5 N3 C6 107.8(5) . .
C5 N3 C28 110.3(5) . .
C6 N3 C28 109.9(5) . .
C5 N3 Sm1 110.2(4) . .
C6 N3 Sm1 112.7(4) . .
C28 N3 Sm1 106.0(4) . .
C8 N4 C9 114.7(6) . .
C8 N4 C12 109.7(6) . .
C9 N4 C12 108.5(6) . .
C43 N5 C52 108.0(5) . .
C43 N5 C55 105.4(5) . .
C52 N5 C55 107.2(5) . .
C43 N5 Sm2 103.2(4) . .
C52 N5 Sm2 136.1(4) . .
C55 N5 Sm2 93.1(3) . .
C46 N6 C45 109.2(5) . .
C46 N6 C53 109.3(5) . .
C45 N6 C53 108.7(5) . .
C46 N6 Sm2 109.7(4) . .
C45 N6 Sm2 116.9(4) . .
C53 N6 Sm2 102.5(4) . .
C47 N7 C48 109.9(5) . .
C47 N7 C70 110.8(5) . .
C48 N7 C70 107.8(5) . .
C47 N7 Sm2 106.8(4) . .
C48 N7 Sm2 113.6(4) . .
C70 N7 Sm2 107.9(4) . .
C51 N8 C54 111.2(6) . .
C51 N8 C50 112.2(5) . .
C54 N8 C50 110.9(6) . .
N1 C1 C2 115.8(5) . .
N1 C1 H1A 108.3 . .
C2 C1 H1A 108.3 . .
N1 C1 H1B 108.3 . .
C2 C1 H1B 108.3 . .
H1A C1 H1B 107.4 . .
C3 C2 C1 113.6(7) . .
C3 C2 H2A 108.8 . .
C1 C2 H2A 108.8 . .
C3 C2 H2B 108.8 . .
C1 C2 H2B 108.8 . .
H2A C2 H2B 107.7 . .
C2 C3 N2 118.1(7) . .
C2 C3 H3A 107.8 . .
N2 C3 H3A 107.8 . .
C2 C3 H3B 107.8 . .
N2 C3 H3B 107.8 . .
H3A C3 H3B 107.1 . .
N2 C4 C5 114.0(6) . .
N2 C4 H4A 108.8 . .
C5 C4 H4A 108.8 . .
N2 C4 H4B 108.8 . .
C5 C4 H4B 108.8 . .
H4A C4 H4B 107.7 . .
N3 C5 C4 113.2(5) . .
N3 C5 H5A 108.9 . .
C4 C5 H5A 108.9 . .
N3 C5 H5B 108.9 . .
C4 C5 H5B 108.9 . .
H5A C5 H5B 107.7 . .
C7 C6 N3 113.6(6) . .
C7 C6 H6A 108.8 . .
N3 C6 H6A 108.8 . .
C7 C6 H6B 108.9 . .
N3 C6 H6B 108.9 . .
H6A C6 H6B 107.7 . .
C6 C7 C8 113.4(6) . .
C6 C7 H7A 108.9 . .
C8 C7 H7A 108.9 . .
C6 C7 H7B 108.9 . .
C8 C7 H7B 108.9 . .
H7A C7 H7B 107.7 . .
N4 C8 C7 112.9(6) . .
N4 C8 H8A 109.0 . .
C7 C8 H8A 109.0 . .
N4 C8 H8B 109.0 . .
C7 C8 H8B 109.0 . .
H8A C8 H8B 107.8 . .
N4 C9 C10 110.4(6) . .
N4 C9 H9A 109.6 . .
C10 C9 H9A 109.6 . .
N4 C9 H9B 109.6 . .
C10 C9 H9B 109.6 . .
H9A C9 H9B 108.1 . .
N1 C10 C9 114.1(5) . .
N1 C10 H10A 108.7 . .
C9 C10 H10A 108.7 . .
N1 C10 H10B 108.7 . .
C9 C10 H10B 108.7 . .
H10A C10 H10B 107.6 . .
N2 C11 H11A 109.5 . .
N2 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
N2 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
N4 C12 H12A 109.5 . .
N4 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
N4 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
N1 C13 C14 118.2(5) . .
N1 C13 H13A 107.8 . .
C14 C13 H13A 107.8 . .
N1 C13 H13B 107.8 . .
C14 C13 H13B 107.8 . .
H13A C13 H13B 107.1 . .
C19 C14 C15 120.6(6) . .
C19 C14 C13 121.6(5) . .
C15 C14 C13 117.6(6) . .
C16 C15 C14 121.9(6) . .
C16 C15 H15 119.0 . .
C14 C15 H15 119.0 . .
C17 C16 C15 116.4(6) . .
C17 C16 C20 120.6(6) . .
C15 C16 C20 123.0(6) . .
C16 C17 C18 124.9(6) . .
C16 C17 H17 117.6 . .
C18 C17 H17 117.6 . .
C17 C18 C19 117.0(6) . .
C17 C18 C21 121.6(5) . .
C19 C18 C21 121.3(5) . .
O1 C19 C14 119.6(5) . .
O1 C19 C18 121.1(5) . .
C14 C19 C18 119.3(5) . .
C24 C20 C23 113.3(9) . .
C24 C20 C16 112.9(7) . .
C23 C20 C16 111.7(6) . .
C24 C20 C22 105.3(10) . .
C23 C20 C22 104.8(8) . .
C16 C20 C22 108.0(6) . .
C18 C21 C27 113.0(5) . .
C18 C21 C26 110.8(5) . .
C27 C21 C26 107.4(5) . .
C18 C21 C25 109.0(5) . .
C27 C21 C25 107.5(6) . .
C26 C21 C25 109.0(5) . .
C20 C22 H22A 109.5 . .
C20 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C20 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C20 C23 H23A 109.5 . .
C20 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C20 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C20 C24 H24A 109.5 . .
C20 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C20 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C21 C25 H25A 109.5 . .
C21 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C21 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C21 C26 H26A 109.5 . .
C21 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C21 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C21 C27 H27A 109.5 . .
C21 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C21 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
N3 C28 C29 118.3(5) . .
N3 C28 H28A 107.7 . .
C29 C28 H28A 107.7 . .
N3 C28 H28B 107.7 . .
C29 C28 H28B 107.7 . .
H28A C28 H28B 107.1 . .
C30 C29 C34 120.0(6) . .
C30 C29 C28 118.8(5) . .
C34 C29 C28 120.8(5) . .
C29 C30 C31 122.3(6) . .
C29 C30 H30 118.8 . .
C31 C30 H30 118.8 . .
C32 C31 C30 115.6(6) . .
C32 C31 C35 120.8(6) . .
C30 C31 C35 123.6(6) . .
C31 C32 C33 125.7(6) . .
C31 C32 H32 117.2 . .
C33 C32 H32 117.2 . .
C32 C33 C34 116.7(6) . .
C32 C33 C36 121.9(6) . .
C34 C33 C36 121.4(5) . .
O2 C34 C29 119.0(6) . .
O2 C34 C33 121.4(5) . .
C29 C34 C33 119.5(5) . .
C38 C35 C37 110.1(7) . .
C38 C35 C31 109.1(6) . .
C37 C35 C31 112.0(6) . .
C38 C35 C39 107.7(7) . .
C37 C35 C39 108.1(7) . .
C31 C35 C39 109.7(6) . .
C41 C36 C33 111.3(5) . .
C41 C36 C42 107.3(6) . .
C33 C36 C42 112.4(5) . .
C41 C36 C40 109.8(6) . .
C33 C36 C40 108.7(6) . .
C42 C36 C40 107.3(6) . .
C35 C37 H37A 109.5 . .
C35 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C35 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C35 C38 H38A 109.5 . .
C35 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C35 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C35 C39 H39A 109.5 . .
C35 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C35 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C36 C40 H40A 109.5 . .
C36 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C36 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C36 C41 H41A 109.5 . .
C36 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C36 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C36 C42 H42A 109.5 . .
C36 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C36 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
N5 C43 C44 115.4(5) . .
N5 C43 H43A 108.4 . .
C44 C43 H43A 108.4 . .
N5 C43 H43B 108.4 . .
C44 C43 H43B 108.4 . .
H43A C43 H43B 107.5 . .
C45 C44 C43 115.2(6) . .
C45 C44 H44A 108.5 . .
C43 C44 H44A 108.5 . .
C45 C44 H44B 108.5 . .
C43 C44 H44B 108.5 . .
H44A C44 H44B 107.5 . .
N6 C45 C44 117.2(5) . .
N6 C45 H45A 108.0 . .
C44 C45 H45A 108.0 . .
N6 C45 H45B 108.0 . .
C44 C45 H45B 108.0 . .
H45A C45 H45B 107.2 . .
N6 C46 C47 113.5(5) . .
N6 C46 H46A 108.9 . .
C47 C46 H46A 108.9 . .
N6 C46 H46B 108.9 . .
C47 C46 H46B 108.9 . .
H46A C46 H46B 107.7 . .
N7 C47 C46 112.5(5) . .
N7 C47 H47A 109.1 . .
C46 C47 H47A 109.1 . .
N7 C47 H47B 109.1 . .
C46 C47 H47B 109.1 . .
H47A C47 H47B 107.8 . .
C49 C48 N7 115.8(6) . .
C49 C48 H48A 108.3 . .
N7 C48 H48A 108.3 . .
C49 C48 H48B 108.3 . .
N7 C48 H48B 108.3 . .
H48A C48 H48B 107.4 . .
C48 C49 C50 112.6(6) . .
C48 C49 H49A 109.1 . .
C50 C49 H49A 109.1 . .
C48 C49 H49B 109.1 . .
C50 C49 H49B 109.1 . .
H49A C49 H49B 107.8 . .
N8 C50 C49 111.3(5) . .
N8 C50 H50A 109.4 . .
C49 C50 H50A 109.4 . .
N8 C50 H50B 109.4 . .
C49 C50 H50B 109.4 . .
H50A C50 H50B 108.0 . .
N8 C51 C52 111.5(6) . .
N8 C51 H51A 109.3 . .
C52 C51 H51A 109.3 . .
N8 C51 H51B 109.3 . .
C52 C51 H51B 109.3 . .
H51A C51 H51B 108.0 . .
N5 C52 C51 114.6(5) . .
N5 C52 H52A 108.6 . .
C51 C52 H52A 108.6 . .
N5 C52 H52B 108.6 . .
C51 C52 H52B 108.6 . .
H52A C52 H52B 107.6 . .
N6 C53 H53A 109.5 . .
N6 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
N6 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
N8 C54 H54A 109.5 . .
N8 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
N8 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
N5 C55 C56 119.4(5) . .
N5 C55 H55A 107.5 . .
C56 C55 H55A 107.5 . .
N5 C55 H55B 107.5 . .
C56 C55 H55B 107.5 . .
H55A C55 H55B 107.0 . .
C57 C56 C61 119.6(5) . .
C57 C56 C55 120.3(5) . .
C61 C56 C55 120.0(6) . .
C58 C57 C56 122.2(6) . .
C58 C57 H57 118.9 . .
C56 C57 H57 118.9 . .
C57 C58 C59 117.0(6) . .
C57 C58 C62 121.2(6) . .
C59 C58 C62 121.7(6) . .
C60 C59 C58 124.3(6) . .
C60 C59 H59 117.9 . .
C58 C59 H59 117.9 . .
C59 C60 C61 118.1(6) . .
C59 C60 C63 122.1(5) . .
C61 C60 C63 119.7(5) . .
O3 C61 C60 123.1(5) . .
O3 C61 C56 118.3(5) . .
C60 C61 C56 118.6(6) . .
C65 C62 C64 109.4(7) . .
C65 C62 C66 108.6(7) . .
C64 C62 C66 110.6(6) . .
C65 C62 C58 112.5(6) . .
C64 C62 C58 107.8(6) . .
C66 C62 C58 108.0(6) . .
C67 C63 C60 110.2(5) . .
C67 C63 C68 109.2(6) . .
C60 C63 C68 111.3(5) . .
C67 C63 C69 108.1(6) . .
C60 C63 C69 111.7(6) . .
C68 C63 C69 106.3(6) . .
C62 C64 H64A 109.5 . .
C62 C64 H64B 109.5 . .
H64A C64 H64B 109.5 . .
C62 C64 H64C 109.5 . .
H64A C64 H64C 109.5 . .
H64B C64 H64C 109.5 . .
C62 C65 H65A 109.5 . .
C62 C65 H65B 109.5 . .
H65A C65 H65B 109.5 . .
C62 C65 H65C 109.5 . .
H65A C65 H65C 109.5 . .
H65B C65 H65C 109.5 . .
C62 C66 H66A 109.5 . .
C62 C66 H66B 109.5 . .
H66A C66 H66B 109.5 . .
C62 C66 H66C 109.5 . .
H66A C66 H66C 109.5 . .
H66B C66 H66C 109.5 . .
C63 C67 H67A 109.5 . .
C63 C67 H67B 109.5 . .
H67A C67 H67B 109.5 . .
C63 C67 H67C 109.5 . .
H67A C67 H67C 109.5 . .
H67B C67 H67C 109.5 . .
C63 C68 H68A 109.5 . .
C63 C68 H68B 109.5 . .
H68A C68 H68B 109.5 . .
C63 C68 H68C 109.5 . .
H68A C68 H68C 109.5 . .
H68B C68 H68C 109.5 . .
C63 C69 H69A 109.5 . .
C63 C69 H69B 109.5 . .
H69A C69 H69B 109.5 . .
C63 C69 H69C 109.5 . .
H69A C69 H69C 109.5 . .
H69B C69 H69C 109.5 . .
C71 C70 N7 116.5(5) . .
C71 C70 H70A 108.2 . .
N7 C70 H70A 108.2 . .
C71 C70 H70B 108.2 . .
N7 C70 H70B 108.2 . .
H70A C70 H70B 107.3 . .
C72 C71 C76 120.7(6) . .
C72 C71 C70 119.5(6) . .
C76 C71 C70 119.7(6) . .
C71 C72 C73 122.9(6) . .
C71 C72 H72 118.5 . .
C73 C72 H72 118.5 . .
C72 C73 C74 116.2(6) . .
C72 C73 C77 124.2(6) . .
C74 C73 C77 119.6(6) . .
C73 C74 C75 123.5(6) . .
C73 C74 H74 118.3 . .
C75 C74 H74 118.3 . .
C74 C75 C76 117.8(6) . .
C74 C75 C78 121.2(6) . .
C76 C75 C78 121.0(6) . .
O4 C76 C71 118.5(6) . .
O4 C76 C75 122.7(6) . .
C71 C76 C75 118.8(6) . .
C73 C77 C81 112.0(6) . .
C73 C77 C79 111.1(6) . .
C81 C77 C79 106.1(7) . .
C73 C77 C80 110.0(6) . .
C81 C77 C80 109.2(7) . .
C79 C77 C80 108.3(7) . .
C82 C78 C83 109.0(6) . .
C82 C78 C75 110.7(6) . .
C83 C78 C75 110.3(5) . .
C82 C78 C84 107.9(6) . .
C83 C78 C84 106.7(6) . .
C75 C78 C84 112.1(6) . .
C77 C79 H79A 109.5 . .
C77 C79 H79B 109.5 . .
H79A C79 H79B 109.5 . .
C77 C79 H79C 109.5 . .
H79A C79 H79C 109.5 . .
H79B C79 H79C 109.5 . .
C77 C80 H80A 109.5 . .
C77 C80 H80B 109.5 . .
H80A C80 H80B 109.5 . .
C77 C80 H80C 109.5 . .
H80A C80 H80C 109.5 . .
H80B C80 H80C 109.5 . .
C77 C81 H81A 109.5 . .
C77 C81 H81B 109.5 . .
H81A C81 H81B 109.5 . .
C77 C81 H81C 109.5 . .
H81A C81 H81C 109.5 . .
H81B C81 H81C 109.5 . .
C78 C82 H82A 109.5 . .
C78 C82 H82B 109.5 . .
H82A C82 H82B 109.5 . .
C78 C82 H82C 109.5 . .
H82A C82 H82C 109.5 . .
H82B C82 H82C 109.5 . .
C78 C83 H83A 109.5 . .
C78 C83 H83B 109.5 . .
H83A C83 H83B 109.5 . .
C78 C83 H83C 109.5 . .
H83A C83 H83C 109.5 . .
H83B C83 H83C 109.5 . .
C78 C84 H84A 109.5 . .
C78 C84 H84B 109.5 . .
H84A C84 H84B 109.5 . .
C78 C84 H84C 109.5 . .
H84A C84 H84C 109.5 . .
H84B C84 H84C 109.5 . .
C100 C100 C101 121.9(18) 3_655 .
C102 C101 C100 125.0(16) . .
C102 C101 H10C 106.0 . .
C100 C101 H10C 106.1 . .
C102 C101 H10D 106.1 . .
C100 C101 H10D 106.1 . .
H10C C101 H10D 106.3 . .
C101 C102 H10E 109.4 . .
C101 C102 H10F 109.5 . .
H10E C102 H10F 109.5 . .
C101 C102 H10G 109.5 . .
H10E C102 H10G 109.5 . .
H10F C102 H10G 109.5 . .
C111 C112 C112 100(4) . 3_656
C110 C111 C112 135(5) . .
C110 C111 H11D 104.2 . .
C112 C111 H11D 103.6 . .
C110 C111 H11E 102.3 . .
C112 C111 H11E 103.7 . .
H11D C111 H11E 105.3 . .
C210 C211 C212 159(3) . .
C210 C211 H21A 96.9 . .
C212 C211 H21A 96.4 . .
C210 C211 H21B 96.3 . .
C212 C211 H21B 96.8 . .
H21A C211 H21B 103.4 . .
C212 C212 C211 136(4) 3_656 .
C211 C210 H21C 110.0 . .
C211 C210 H21D 109.4 . .
H21C C210 H21D 109.2 . .
C211 C210 H21E 109.8 . .
H21C C210 H21E 109.2 . .
H21D C210 H21E 109.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm1 O2 2.164(4) .
Sm1 O1 2.167(4) .
Sm1 S1 2.5934(16) .
Sm1 N3 2.673(5) .
Sm1 N2 2.693(5) .
Sm1 N1 2.786(5) .
Sm2 O3 2.163(4) .
Sm2 O4 2.167(4) .
Sm2 S1 2.6217(16) .
Sm2 N6 2.653(5) .
Sm2 N7 2.694(5) .
Sm2 N5 2.835(5) .
O1 C19 1.324(7) .
O2 C34 1.329(7) .
O3 C61 1.330(7) .
O4 C76 1.330(7) .
N1 C1 1.476(8) .
N1 C10 1.477(8) .
N1 C13 1.480(7) .
N2 C11 1.460(10) .
N2 C4 1.474(10) .
N2 C3 1.492(9) .
N3 C5 1.480(8) .
N3 C6 1.492(8) .
N3 C28 1.502(8) .
N4 C8 1.441(9) .
N4 C9 1.464(8) .
N4 C12 1.477(9) .
N5 C43 1.479(8) .
N5 C52 1.479(8) .
N5 C55 1.499(8) .
N6 C46 1.473(8) .
N6 C45 1.488(8) .
N6 C53 1.493(9) .
N7 C47 1.452(8) .
N7 C48 1.486(8) .
N7 C70 1.514(8) .
N8 C51 1.466(8) .
N8 C54 1.466(8) .
N8 C50 1.472(9) .
C1 C2 1.525(10) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 C3 1.429(11) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 C5 1.570(10) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 C7 1.490(10) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 C8 1.568(10) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C10 1.547(9) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 C14 1.539(8) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 C19 1.389(8) .
C14 C15 1.395(9) .
C15 C16 1.383(9) .
C15 H15 0.9500 .
C16 C17 1.382(9) .
C16 C20 1.533(9) .
C17 C18 1.394(8) .
C17 H17 0.9500 .
C18 C19 1.424(8) .
C18 C21 1.527(9) .
C20 C24 1.422(12) .
C20 C23 1.496(11) .
C20 C22 1.553(12) .
C21 C27 1.531(9) .
C21 C26 1.537(9) .
C21 C25 1.541(9) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 C29 1.506(9) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 C30 1.386(9) .
C29 C34 1.408(8) .
C30 C31 1.399(9) .
C30 H30 0.9500 .
C31 C32 1.384(9) .
C31 C35 1.537(9) .
C32 C33 1.391(9) .
C32 H32 0.9500 .
C33 C34 1.420(9) .
C33 C36 1.530(9) .
C35 C38 1.514(11) .
C35 C37 1.526(11) .
C35 C39 1.547(10) .
C36 C41 1.516(9) .
C36 C42 1.536(9) .
C36 C40 1.549(10) .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 C44 1.537(9) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 C45 1.504(9) .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C46 C47 1.521(9) .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
C47 H47A 0.9900 .
C47 H47B 0.9900 .
C48 C49 1.464(10) .
C48 H48A 0.9900 .
C48 H48B 0.9900 .
C49 C50 1.540(10) .
C49 H49A 0.9900 .
C49 H49B 0.9900 .
C50 H50A 0.9900 .
C50 H50B 0.9900 .
C51 C52 1.538(9) .
C51 H51A 0.9900 .
C51 H51B 0.9900 .
C52 H52A 0.9900 .
C52 H52B 0.9900 .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C53 H53C 0.9800 .
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C54 H54C 0.9800 .
C55 C56 1.499(8) .
C55 H55A 0.9900 .
C55 H55B 0.9900 .
C56 C57 1.384(8) .
C56 C61 1.429(8) .
C57 C58 1.369(9) .
C57 H57 0.9500 .
C58 C59 1.402(9) .
C58 C62 1.556(9) .
C59 C60 1.361(9) .
C59 H59 0.9500 .
C60 C61 1.418(8) .
C60 C63 1.537(8) .
C62 C65 1.500(11) .
C62 C64 1.530(10) .
C62 C66 1.552(10) .
C63 C67 1.535(10) .
C63 C68 1.542(10) .
C63 C69 1.556(9) .
C64 H64A 0.9800 .
C64 H64B 0.9800 .
C64 H64C 0.9800 .
C65 H65A 0.9800 .
C65 H65B 0.9800 .
C65 H65C 0.9800 .
C66 H66A 0.9800 .
C66 H66B 0.9800 .
C66 H66C 0.9800 .
C67 H67A 0.9800 .
C67 H67B 0.9800 .
C67 H67C 0.9800 .
C68 H68A 0.9800 .
C68 H68B 0.9800 .
C68 H68C 0.9800 .
C69 H69A 0.9800 .
C69 H69B 0.9800 .
C69 H69C 0.9800 .
C70 C71 1.510(9) .
C70 H70A 0.9900 .
C70 H70B 0.9900 .
C71 C72 1.373(9) .
C71 C76 1.404(9) .
C72 C73 1.381(9) .
C72 H72 0.9500 .
C73 C74 1.404(9) .
C73 C77 1.530(9) .
C74 C75 1.404(8) .
C74 H74 0.9500 .
C75 C76 1.416(9) .
C75 C78 1.539(9) .
C77 C81 1.533(11) .
C77 C79 1.537(11) .
C77 C80 1.541(11) .
C78 C82 1.516(10) .
C78 C83 1.524(10) .
C78 C84 1.551(10) .
C79 H79A 0.9800 .
C79 H79B 0.9800 .
C79 H79C 0.9800 .
C80 H80A 0.9800 .
C80 H80B 0.9800 .
C80 H80C 0.9800 .
C81 H81A 0.9800 .
C81 H81B 0.9800 .
C81 H81C 0.9800 .
C82 H82A 0.9800 .
C82 H82B 0.9800 .
C82 H82C 0.9800 .
C83 H83A 0.9800 .
C83 H83B 0.9800 .
C83 H83C 0.9800 .
C84 H84A 0.9800 .
C84 H84B 0.9800 .
C84 H84C 0.9800 .
C100 C100 1.31(2) 3_655
C100 C101 1.564(19) .
C101 C102 1.39(2) .
C101 H10C 0.9900 .
C101 H10D 0.9900 .
C102 H10E 0.9800 .
C102 H10F 0.9800 .
C102 H10G 0.9800 .
C112 C111 1.33(5) .
C112 C112 1.84(9) 3_656
C111 C110 1.15(5) .
C111 H11D 0.9900 .
C111 H11E 0.9900 .
C110 H11F 0.9835 .
C110 H11G 0.9842 .
C110 H11H 0.9833 .
C211 C210 1.620(18) .
C211 C212 1.627(19) .
C211 H21A 0.9900 .
C211 H21B 0.9900 .
C212 C212 1.36(5) 3_656
C210 H21C 0.9828 .
C210 H21D 0.9827 .
C210 H21E 0.9828 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.500 298 104 ' '
2 0.500 0.500 1.000 298 104 ' '
