#------------------------------------------------------------------------------
#$Date: 2016-03-25 22:18:44 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180007 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/01/7030115.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_7030115
loop_
_publ_author_name
'Zhou, Jian'
'Hu, Feilong'
'An, Litao'
'Liu, Xing'
'Meng, Chang-yu'
_publ_section_title
;
 Novel lanthanoid thioantimonates: the first coexistence of different
 types of thioantimonate anions in the same framework.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11760
_journal_page_last               11764
_journal_paper_doi               10.1039/c2dt31005h
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C32 H92 N20 S18 Sb8 Sm4 '
_chemical_formula_sum            'C32 H92 N20 S18 Sb8 Sm4'
_chemical_formula_weight         2910.04
_chemical_name_systematic
;
?
;
_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                116.67(3)
_cell_angle_beta                 96.56(3)
_cell_angle_gamma                98.88(3)
_cell_formula_units_Z            1
_cell_length_a                   9.6338(19)
_cell_length_b                   14.685(3)
_cell_length_c                   16.265(3)
_cell_measurement_reflns_used    8778
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.46
_cell_measurement_theta_min      2.19
_cell_volume                     1987.2(10)
_computing_cell_refinement       'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)'
_computing_data_collection       'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)'
_computing_data_reduction
'CrystalStructure, Ver. 3.60 (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       ω
_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  0.0394
_diffrn_reflns_av_sigmaI/netI    0.0655
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12630
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    6.087
_exptl_absorpt_correction_T_max  0.5050
_exptl_absorpt_correction_T_min  0.3613
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.432
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_refine_diff_density_max         2.207
_refine_diff_density_min         -3.497
_refine_diff_density_rms         0.287
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         8033
_refine_ls_number_restraints     623
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0521
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0980P)²+4.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1427
_refine_ls_wR_factor_ref         0.1474
_reflns_number_gt                7226
_reflns_number_total             8033
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31005h.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7030115
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.53941(3) 0.89064(2) 0.26728(2) 0.02483(11) Uani 1 1 d . . .
Sm2 Sm 0.71846(3) 0.63238(3) 0.72836(2) 0.02565(11) Uani 1 1 d . . .
Sb1 Sb 0.72294(5) 0.66565(4) 0.19540(3) 0.03265(14) Uani 1 1 d . . .
Sb2 Sb 0.87016(5) 0.87540(4) 0.44557(3) 0.02971(13) Uani 1 1 d . . .
Sb3 Sb 0.91557(5) 0.69659(4) 0.56552(3) 0.03017(13) Uani 1 1 d . . .
Sb4 Sb 0.93415(6) 0.94148(4) 0.87254(4) 0.04240(16) Uani 1 1 d . . .
S1 S 0.81305(18) 0.84255(15) 0.23470(14) 0.0353(4) Uani 1 1 d . . .
S2 S 0.7805(2) 0.68384(15) 0.35498(14) 0.0391(4) Uani 1 1 d . . .
S3 S 0.4742(2) 0.66600(15) 0.18107(16) 0.0403(4) Uani 1 1 d . . .
S4 S 0.6579(2) 0.93986(18) 0.45187(14) 0.0440(5) Uani 1 1 d . . .
S5 S 0.8907(2) 0.87361(16) 0.60007(14) 0.0418(4) Uani 1 1 d . A .
S6 S 0.99394(18) 0.73814(15) 0.72766(12) 0.0327(4) Uani 1 1 d . A .
S7 S 0.6795(2) 0.59954(18) 0.54305(14) 0.0459(5) Uani 1 1 d . A .
S8 S 0.6990(2) 0.84217(15) 0.84460(15) 0.0427(5) Uani 1 1 d . A .
S9 S 1.0764(2) 0.89520(15) 0.97323(16) 0.0466(5) Uani 1 1 d . . .
N1 N 0.4457(7) 1.0578(5) 0.3544(5) 0.0386(14) Uani 1 1 d . . .
H1A H 0.3540 1.0451 0.3257 0.046 Uiso 1 1 calc R . .
H1B H 0.4449 1.0684 0.4133 0.046 Uiso 1 1 calc R . .
N2 N 0.6967(6) 1.0609(5) 0.2804(5) 0.0345(13) Uani 1 1 d . . .
H2A H 0.7902 1.0573 0.2902 0.041 Uiso 1 1 calc R . .
N3 N 0.5541(7) 0.8783(5) 0.1039(4) 0.0365(14) Uani 1 1 d . . .
H3A H 0.5841 0.8186 0.0718 0.044 Uiso 1 1 calc R . .
N4 N 0.2876(6) 0.8421(5) 0.1586(5) 0.0421(16) Uani 1 1 d . . .
H4A H 0.2612 0.9030 0.1708 0.050 Uiso 1 1 calc R . .
N5 N 0.3222(7) 0.8480(5) 0.3342(5) 0.0424(16) Uani 1 1 d . . .
H5A H 0.3278 0.7903 0.3397 0.051 Uiso 1 1 calc R . .
H5B H 0.3327 0.9009 0.3927 0.051 Uiso 1 1 calc R . .
C1 C 0.5245(9) 1.1559(6) 0.3608(6) 0.0407(18) Uani 1 1 d . . .
H1C H 0.5158 1.2151 0.4179 0.049 Uiso 1 1 calc R . .
H1D H 0.4836 1.1636 0.3076 0.049 Uiso 1 1 calc R . .
C2 C 0.6803(8) 1.1544(6) 0.3614(6) 0.0413(18) Uani 1 1 d . . .
H2B H 0.7297 1.2164 0.3601 0.050 Uiso 1 1 calc R . .
H2C H 0.7240 1.1560 0.4189 0.050 Uiso 1 1 calc R . .
C3 C 0.6654(9) 1.0651(7) 0.1916(6) 0.0450(19) Uani 1 1 d . . .
H3B H 0.7377 1.1199 0.1929 0.054 Uiso 1 1 calc R . .
H3C H 0.5727 1.0820 0.1848 0.054 Uiso 1 1 calc R . .
C4 C 0.6640(9) 0.9621(7) 0.1092(6) 0.0437(18) Uani 1 1 d . . .
H4B H 0.6454 0.9670 0.0516 0.052 Uiso 1 1 calc R . .
H4C H 0.7573 0.9459 0.1152 0.052 Uiso 1 1 calc R . .
C5 C 0.4143(10) 0.8635(7) 0.0465(6) 0.047(2) Uani 1 1 d . . .
H5C H 0.4201 0.8340 -0.0193 0.057 Uiso 1 1 calc R . .
H5D H 0.3890 0.9305 0.0656 0.057 Uiso 1 1 calc R . .
C6 C 0.3026(9) 0.7917(7) 0.0594(6) 0.0452(19) Uani 1 1 d . . .
H6C H 0.2117 0.7771 0.0182 0.054 Uiso 1 1 calc R . .
H6D H 0.3302 0.7259 0.0435 0.054 Uiso 1 1 calc R . .
C7 C 0.1755(8) 0.7780(7) 0.1784(8) 0.056(3) Uani 1 1 d . . .
H7A H 0.1931 0.7086 0.1581 0.067 Uiso 1 1 calc R . .
H7B H 0.0820 0.7707 0.1439 0.067 Uiso 1 1 calc R . .
C8 C 0.1777(9) 0.8305(7) 0.2836(7) 0.051(2) Uani 1 1 d . . .
H8A H 0.1502 0.8968 0.3028 0.061 Uiso 1 1 calc R . .
H8B H 0.1099 0.7862 0.2977 0.061 Uiso 1 1 calc R . .
N6 N 0.453(4) 0.628(3) 0.692(2) 0.043(7) Uani 0.50 1 d PDU A 1
H6A H 0.4459 0.6922 0.7030 0.051 Uiso 0.50 1 calc PR A 1
H6B H 0.4202 0.5845 0.6301 0.051 Uiso 0.50 1 calc PR A 1
N7 N 0.564(2) 0.6311(16) 0.8518(12) 0.058(5) Uani 0.50 1 d PDU A 1
H7C H 0.5423 0.5602 0.8268 0.069 Uiso 0.50 1 calc PR A 1
N8 N 0.868(3) 0.647(2) 0.874(2) 0.038(4) Uani 0.50 1 d PDU A 1
H8C H 0.8943 0.7174 0.9127 0.045 Uiso 0.50 1 calc PR A 1
N9 N 0.882(3) 0.5063(13) 0.7093(14) 0.040(5) Uani 0.50 1 d PDU A 1
H9E H 0.9284 0.5117 0.6655 0.048 Uiso 0.50 1 calc PR A 1
N10 N 0.589(4) 0.433(3) 0.643(3) 0.040(5) Uani 0.50 1 d PDU A 1
H10A H 0.5561 0.4143 0.6840 0.048 Uiso 0.50 1 calc PR A 1
H10B H 0.5134 0.4199 0.5976 0.048 Uiso 0.50 1 calc PR A 1
C9 C 0.357(3) 0.5947(14) 0.7423(15) 0.042(5) Uani 0.50 1 d PDU A 1
H9A H 0.2719 0.6223 0.7427 0.050 Uiso 0.50 1 calc PR A 1
H9B H 0.3282 0.5189 0.7124 0.050 Uiso 0.50 1 calc PR A 1
C10 C 0.438(2) 0.6363(19) 0.8370(15) 0.049(5) Uani 0.50 1 d PDU A 1
H10C H 0.4358 0.7097 0.8703 0.059 Uiso 0.50 1 calc PR A 1
H10D H 0.3854 0.6017 0.8666 0.059 Uiso 0.50 1 calc PR A 1
C11 C 0.6646(18) 0.6489(18) 0.9352(13) 0.048(4) Uani 0.50 1 d PDU A 1
H11A H 0.6962 0.7242 0.9745 0.057 Uiso 0.50 1 calc PR A 1
H11B H 0.6094 0.6227 0.9695 0.057 Uiso 0.50 1 calc PR A 1
C12 C 0.7919(17) 0.6079(15) 0.9294(13) 0.047(3) Uani 0.50 1 d PDU A 1
H12A H 0.7672 0.5319 0.8981 0.056 Uiso 0.50 1 calc PR A 1
H12B H 0.8503 0.6336 0.9915 0.056 Uiso 0.50 1 calc PR A 1
C13 C 1.005(2) 0.6160(17) 0.8681(15) 0.066(5) Uani 0.50 1 d PDU A 1
H13A H 1.0779 0.6739 0.8750 0.079 Uiso 0.50 1 calc PR A 1
H13B H 1.0323 0.6025 0.9202 0.079 Uiso 0.50 1 calc PR A 1
C14 C 1.002(2) 0.5261(16) 0.7829(13) 0.057(4) Uani 0.50 1 d PDU A 1
H14A H 0.9949 0.4658 0.7936 0.068 Uiso 0.50 1 calc PR A 1
H14B H 1.0915 0.5358 0.7624 0.068 Uiso 0.50 1 calc PR A 1
C15 C 0.8240(19) 0.3928(13) 0.6649(16) 0.058(4) Uani 0.50 1 d PDU A 1
H15A H 0.8914 0.3553 0.6316 0.069 Uiso 0.50 1 calc PR A 1
H15B H 0.8046 0.3714 0.7117 0.069 Uiso 0.50 1 calc PR A 1
C16 C 0.693(2) 0.372(2) 0.6005(17) 0.058(6) Uani 0.50 1 d PDU A 1
H16A H 0.6478 0.2982 0.5718 0.070 Uiso 0.50 1 calc PR A 1
H16B H 0.7175 0.3868 0.5507 0.070 Uiso 0.50 1 calc PR A 1
N6' N 0.446(3) 0.623(3) 0.6739(18) 0.027(4) Uani 0.50 1 d PDU A 2
H6E H 0.4408 0.6759 0.6604 0.032 Uiso 0.50 1 calc PR A 2
H6F H 0.4089 0.5627 0.6205 0.032 Uiso 0.50 1 calc PR A 2
N7' N 0.561(2) 0.5887(11) 0.8319(10) 0.034(3) Uani 0.50 1 d PDU A 2
H7'A H 0.5451 0.5178 0.8054 0.040 Uiso 0.50 1 calc PR A 2
N8' N 0.865(3) 0.649(3) 0.889(2) 0.045(6) Uani 0.50 1 d PDU A 2
H8'A H 0.9334 0.7095 0.9111 0.054 Uiso 0.50 1 calc PR A 2
N9' N 0.887(3) 0.4900(13) 0.6857(11) 0.032(4) Uani 0.50 1 d PDU A 2
H9'A H 0.9633 0.5121 0.6655 0.038 Uiso 0.50 1 calc PR A 2
N10' N 0.577(5) 0.438(3) 0.630(3) 0.042(6) Uani 0.50 1 d PDU A 2
H10E H 0.5040 0.4285 0.6574 0.050 Uiso 0.50 1 calc PR A 2
H10F H 0.5386 0.4277 0.5727 0.050 Uiso 0.50 1 calc PR A 2
C9' C 0.355(3) 0.630(2) 0.7419(18) 0.061(6) Uani 0.50 1 d PDU A 2
H9C H 0.3388 0.7000 0.7715 0.073 Uiso 0.50 1 calc PR A 2
H9D H 0.2622 0.5820 0.7074 0.073 Uiso 0.50 1 calc PR A 2
C10' C 0.408(3) 0.606(2) 0.8151(19) 0.059(6) Uani 0.50 1 d PDU A 2
H10G H 0.3411 0.5438 0.8052 0.070 Uiso 0.50 1 calc PR A 2
H10H H 0.3983 0.6628 0.8739 0.070 Uiso 0.50 1 calc PR A 2
C11' C 0.6258(17) 0.6234(16) 0.9298(11) 0.040(4) Uani 0.50 1 d PDU A 2
H11C H 0.5706 0.6681 0.9699 0.048 Uiso 0.50 1 calc PR A 2
H11D H 0.6184 0.5625 0.9395 0.048 Uiso 0.50 1 calc PR A 2
C12' C 0.7738(17) 0.6794(17) 0.9594(13) 0.058(4) Uani 0.50 1 d PDU A 2
H12C H 0.8168 0.6718 1.0122 0.069 Uiso 0.50 1 calc PR A 2
H12D H 0.7762 0.7531 0.9823 0.069 Uiso 0.50 1 calc PR A 2
C13' C 0.952(2) 0.5702(14) 0.8643(13) 0.070(5) Uani 0.50 1 d PDU A 2
H13C H 1.0512 0.6091 0.8851 0.084 Uiso 0.50 1 calc PR A 2
H13D H 0.9374 0.5377 0.9040 0.084 Uiso 0.50 1 calc PR A 2
C14' C 0.941(2) 0.4855(15) 0.7714(11) 0.054(4) Uani 0.50 1 d PDU A 2
H14C H 0.8815 0.4238 0.7678 0.065 Uiso 0.50 1 calc PR A 2
H14D H 1.0367 0.4725 0.7678 0.065 Uiso 0.50 1 calc PR A 2
C15' C 0.8010(18) 0.3894(12) 0.6089(12) 0.047(4) Uani 0.50 1 d PDU A 2
H15C H 0.7953 0.3934 0.5507 0.056 Uiso 0.50 1 calc PR A 2
H15D H 0.8517 0.3353 0.6032 0.056 Uiso 0.50 1 calc PR A 2
C16' C 0.6571(19) 0.3570(19) 0.6179(19) 0.051(6) Uani 0.50 1 d PDU A 2
H16C H 0.6607 0.3443 0.6716 0.062 Uiso 0.50 1 calc PR A 2
H16D H 0.6081 0.2921 0.5621 0.062 Uiso 0.50 1 calc PR A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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_3
N5 Sm1 N1 70.4(2) .
N5 Sm1 N3 131.2(2) .
N1 Sm1 N3 104.3(2) .
N5 Sm1 N2 135.7(2) .
N1 Sm1 N2 65.7(2) .
N3 Sm1 N2 67.3(2) .
N5 Sm1 N4 65.0(2) .
N1 Sm1 N4 78.4(2) .
N3 Sm1 N4 66.4(2) .
N2 Sm1 N4 109.7(2) .
N5 Sm1 S4 75.31(18) .
N1 Sm1 S4 81.90(17) .
N3 Sm1 S4 153.48(15) .
N2 Sm1 S4 93.25(15) .
N4 Sm1 S4 139.64(18) .
N5 Sm1 S3 76.86(16) .
N1 Sm1 S3 145.66(15) .
N3 Sm1 S3 89.45(15) .
N2 Sm1 S3 147.33(14) .
N4 Sm1 S3 78.75(16) .
S4 Sm1 S3 99.74(8) .
N5 Sm1 S1 142.23(16) .
N1 Sm1 S1 136.54(16) .
N3 Sm1 S1 75.15(15) .
N2 Sm1 S1 74.99(15) .
N4 Sm1 S1 134.33(17) .
S4 Sm1 S1 82.69(6) .
S3 Sm1 S1 77.10(7) .
N8 Sm2 N6 129.3(7) .
N8 Sm2 N9 61.1(7) .
N6 Sm2 N9 139.3(10) .
N8 Sm2 N10 100.6(11) .
N6 Sm2 N10 74.9(12) .
N9 Sm2 N10 64.4(7) .
N8 Sm2 N7' 67.6(5) .
N6 Sm2 N7' 63.7(7) .
N9 Sm2 N7' 99.1(7) .
N10 Sm2 N7' 69.2(9) .
N8 Sm2 N10' 106.4(10) .
N6 Sm2 N10' 71.3(11) .
N9 Sm2 N10' 68.3(8) .
N10 Sm2 N10' 5.8(15) .
N7' Sm2 N10' 72.1(10) .
N8 Sm2 N7 67.4(5) .
N6 Sm2 N7 62.0(7) .
N9 Sm2 N7 108.2(8) .
N10 Sm2 N7 80.7(10) .
N7' Sm2 N7 12.1(4) .
N10' Sm2 N7 83.2(11) .
N8 Sm2 N6' 134.8(6) .
N6 Sm2 N6' 5.5(10) .
N9 Sm2 N6' 138.3(9) .
N10 Sm2 N6' 74.1(10) .
N7' Sm2 N6' 68.7(7) .
N10' Sm2 N6' 70.0(11) .
N7 Sm2 N6' 67.4(7) .
N8 Sm2 N9' 67.8(6) .
N6 Sm2 N9' 136.9(10) .
N9 Sm2 N9' 6.7(7) .
N10 Sm2 N9' 62.4(8) .
N7' Sm2 N9' 103.6(6) .
N10' Sm2 N9' 65.6(8) .
N7 Sm2 N9' 113.4(7) .
N6' Sm2 N9' 135.0(9) .
N8 Sm2 N8' 3.3(6) .
N6 Sm2 N8' 126.0(7) .
N9 Sm2 N8' 63.5(6) .
N10 Sm2 N8' 100.1(11) .
N7' Sm2 N8' 64.5(7) .
N10' Sm2 N8' 105.9(11) .
N7 Sm2 N8' 64.1(6) .
N6' Sm2 N8' 131.5(7) .
N9' Sm2 N8' 70.2(5) .
N8 Sm2 S7 152.2(4) .
N6 Sm2 S7 78.2(6) .
N9 Sm2 S7 96.4(5) .
N10 Sm2 S7 81.7(9) .
N7' Sm2 S7 136.5(3) .
N10' Sm2 S7 76.6(9) .
N7 Sm2 S7 139.4(4) .
N6' Sm2 S7 72.7(5) .
N9' Sm2 S7 89.7(4) .
N8' Sm2 S7 155.5(4) .
N8 Sm2 S8 86.2(6) .
N6 Sm2 S8 75.8(9) .
N9 Sm2 S8 142.1(4) .
N10 Sm2 S8 146.8(7) .
N7' Sm2 S8 84.0(3) .
N10' Sm2 S8 145.4(8) .
N7 Sm2 S8 71.9(5) .
N6' Sm2 S8 78.2(8) .
N9' Sm2 S8 146.6(4) .
N8' Sm2 S8 84.8(5) .
S7 Sm2 S8 107.16(8) .
S1 Sb1 S3 98.03(7) .
S1 Sb1 S2 98.10(8) .
S3 Sb1 S2 100.62(8) .
S4 Sb2 S2 103.71(8) .
S4 Sb2 S5 96.66(8) .
S2 Sb2 S5 92.60(7) .
S7 Sb3 S6 96.63(7) .
S7 Sb3 S5 105.69(9) .
S6 Sb3 S5 95.79(8) .
S8 Sb4 S9 103.78(9) .
S8 Sb4 S9 97.59(8) 2_777
S9 Sb4 S9 85.90(8) 2_777
Sb1 S1 Sm1 91.40(6) .
Sb2 S2 Sb1 99.21(8) .
Sb1 S3 Sm1 91.23(7) .
Sb2 S4 Sm1 106.60(8) .
Sb3 S5 Sb2 105.54(8) .
Sb3 S6 Sm2 91.19(6) .
Sb3 S7 Sm2 93.58(7) .
Sb4 S8 Sm2 103.23(8) .
Sb4 S9 Sb4 94.10(7) 2_777
C1 N1 Sm1 117.6(5) .
C1 N1 H1A 107.9 .
Sm1 N1 H1A 107.9 .
C1 N1 H1B 107.9 .
Sm1 N1 H1B 107.9 .
H1A N1 H1B 107.2 .
C2 N2 C3 112.7(7) .
C2 N2 Sm1 111.1(5) .
C3 N2 Sm1 110.7(4) .
C2 N2 H2A 107.3 .
C3 N2 H2A 107.3 .
Sm1 N2 H2A 107.3 .
C4 N3 C5 112.8(7) .
C4 N3 Sm1 113.2(5) .
C5 N3 Sm1 114.1(5) .
C4 N3 H3A 105.2 .
C5 N3 H3A 105.2 .
Sm1 N3 H3A 105.2 .
C7 N4 C6 113.1(7) .
C7 N4 Sm1 112.4(5) .
C6 N4 Sm1 108.8(5) .
C7 N4 H4A 107.4 .
C6 N4 H4A 107.4 .
Sm1 N4 H4A 107.4 .
C8 N5 Sm1 119.1(6) .
C8 N5 H5A 107.5 .
Sm1 N5 H5A 107.5 .
C8 N5 H5B 107.5 .
Sm1 N5 H5B 107.5 .
H5A N5 H5B 107.0 .
N1 C1 C2 109.9(7) .
N1 C1 H1C 109.7 .
C2 C1 H1C 109.7 .
N1 C1 H1D 109.7 .
C2 C1 H1D 109.7 .
H1C C1 H1D 108.2 .
N2 C2 C1 111.1(6) .
N2 C2 H2B 109.4 .
C1 C2 H2B 109.4 .
N2 C2 H2C 109.4 .
C1 C2 H2C 109.4 .
H2B C2 H2C 108.0 .
N2 C3 C4 110.8(7) .
N2 C3 H3B 109.5 .
C4 C3 H3B 109.5 .
N2 C3 H3C 109.5 .
C4 C3 H3C 109.5 .
H3B C3 H3C 108.1 .
N3 C4 C3 110.9(7) .
N3 C4 H4B 109.5 .
C3 C4 H4B 109.5 .
N3 C4 H4C 109.5 .
C3 C4 H4C 109.5 .
H4B C4 H4C 108.1 .
N3 C5 C6 109.3(7) .
N3 C5 H5C 109.8 .
C6 C5 H5C 109.8 .
N3 C5 H5D 109.8 .
C6 C5 H5D 109.8 .
H5C C5 H5D 108.3 .
N4 C6 C5 108.8(6) .
N4 C6 H6C 109.9 .
C5 C6 H6C 109.9 .
N4 C6 H6D 109.9 .
C5 C6 H6D 109.9 .
H6C C6 H6D 108.3 .
N4 C7 C8 109.5(7) .
N4 C7 H7A 109.8 .
C8 C7 H7A 109.8 .
N4 C7 H7B 109.8 .
C8 C7 H7B 109.8 .
H7A C7 H7B 108.2 .
N5 C8 C7 108.7(7) .
N5 C8 H8A 109.9 .
C7 C8 H8A 109.9 .
N5 C8 H8B 109.9 .
C7 C8 H8B 109.9 .
H8A C8 H8B 108.3 .
C9 N6 Sm2 119(2) .
C9 N6 H6A 107.6 .
Sm2 N6 H6A 107.6 .
C9 N6 H6B 107.6 .
Sm2 N6 H6B 107.6 .
H6A N6 H6B 107.0 .
C10 N7 C11 134(2) .
C10 N7 Sm2 117.6(16) .
C11 N7 Sm2 106.7(13) .
C10 N7 H7C 94.3 .
C11 N7 H7C 94.3 .
Sm2 N7 H7C 94.3 .
C13 N8 C12 109.1(17) .
C13 N8 Sm2 118.9(17) .
C12 N8 Sm2 117.1(18) .
C13 N8 H8C 103.1 .
C12 N8 H8C 103.1 .
Sm2 N8 H8C 103.1 .
C14 N9 C15 103.8(17) .
C14 N9 Sm2 123.3(13) .
C15 N9 Sm2 121.6(15) .
C14 N9 H9E 101.3 .
C15 N9 H9E 101.3 .
Sm2 N9 H9E 101.3 .
C16 N10 Sm2 108(3) .
C16 N10 H10A 110.1 .
Sm2 N10 H10A 110.1 .
C16 N10 H10B 110.1 .
Sm2 N10 H10B 110.1 .
H10A N10 H10B 108.4 .
C10 C9 N6 106(2) .
C10 C9 H9A 110.5 .
N6 C9 H9A 110.5 .
C10 C9 H9B 110.5 .
N6 C9 H9B 110.5 .
H9A C9 H9B 108.7 .
N7 C10 C9 121(2) .
N7 C10 H10C 107.1 .
C9 C10 H10C 107.1 .
N7 C10 H10D 107.1 .
C9 C10 H10D 107.1 .
H10C C10 H10D 106.8 .
C12 C11 N7 122.8(18) .
C12 C11 H11A 106.6 .
N7 C11 H11A 106.6 .
C12 C11 H11B 106.6 .
N7 C11 H11B 106.6 .
H11A C11 H11B 106.6 .
C11 C12 N8 103.8(14) .
C11 C12 H12A 111.0 .
N8 C12 H12A 111.0 .
C11 C12 H12B 111.0 .
N8 C12 H12B 111.0 .
H12A C12 H12B 109.0 .
C14 C13 N8 114(2) .
C14 C13 H13A 108.8 .
N8 C13 H13A 108.8 .
C14 C13 H13B 108.8 .
N8 C13 H13B 108.8 .
H13A C13 H13B 107.7 .
C13 C14 N9 111.5(17) .
C13 C14 H14A 109.3 .
N9 C14 H14A 109.3 .
C13 C14 H14B 109.3 .
N9 C14 H14B 109.3 .
H14A C14 H14B 108.0 .
C16 C15 N9 105.3(18) .
C16 C15 H15A 110.7 .
N9 C15 H15A 110.7 .
C16 C15 H15B 110.7 .
N9 C15 H15B 110.7 .
H15A C15 H15B 108.8 .
C15 C16 N10 115(2) .
C15 C16 H16A 108.5 .
N10 C16 H16A 108.5 .
C15 C16 H16B 108.5 .
N10 C16 H16B 108.5 .
H16A C16 H16B 107.5 .
C9' N6' Sm2 115.7(18) .
C9' N6' H6E 108.4 .
Sm2 N6' H6E 108.4 .
C9' N6' H6F 108.4 .
Sm2 N6' H6F 108.4 .
H6E N6' H6F 107.4 .
C11' N7' C10' 115.4(17) .
C11' N7' Sm2 118.4(12) .
C10' N7' Sm2 111.7(12) .
C11' N7' H7'A 102.9 .
C10' N7' H7'A 102.9 .
Sm2 N7' H7'A 102.9 .
C13' N8' C12' 131(2) .
C13' N8' Sm2 108.5(16) .
C12' N8' Sm2 107.6(16) .
C13' N8' H8'A 102.1 .
C12' N8' H8'A 102.1 .
Sm2 N8' H8'A 102.1 .
C14' N9' C15' 113.9(16) .
C14' N9' Sm2 108.5(12) .
C15' N9' Sm2 107.9(13) .
C14' N9' H9'A 108.8 .
C15' N9' H9'A 108.8 .
Sm2 N9' H9'A 108.8 .
C16' N10' Sm2 117(3) .
C16' N10' H10E 107.9 .
Sm2 N10' H10E 107.9 .
C16' N10' H10F 107.9 .
Sm2 N10' H10F 107.9 .
H10E N10' H10F 107.2 .
C10' C9' N6' 117(3) .
C10' C9' H9C 108.0 .
N6' C9' H9C 108.0 .
C10' C9' H9D 108.0 .
N6' C9' H9D 108.0 .
H9C C9' H9D 107.3 .
C9' C10' N7' 123(2) .
C9' C10' H10G 106.5 .
N7' C10' H10G 106.5 .
C9' C10' H10H 106.5 .
N7' C10' H10H 106.5 .
H10G C10' H10H 106.5 .
C12' C11' N7' 115.2(16) .
C12' C11' H11C 108.5 .
N7' C11' H11C 108.5 .
C12' C11' H11D 108.5 .
N7' C11' H11D 108.5 .
H11C C11' H11D 107.5 .
C11' C12' N8' 118(2) .
C11' C12' H12C 107.9 .
N8' C12' H12C 107.9 .
C11' C12' H12D 107.9 .
N8' C12' H12D 107.9 .
H12C C12' H12D 107.2 .
C14' C13' N8' 125.9(19) .
C14' C13' H13C 105.8 .
N8' C13' H13C 105.8 .
C14' C13' H13D 105.8 .
N8' C13' H13D 105.8 .
H13C C13' H13D 106.2 .
C13' C14' N9' 122.6(17) .
C13' C14' H14C 106.7 .
N9' C14' H14C 106.7 .
C13' C14' H14D 106.7 .
N9' C14' H14D 106.7 .
H14C C14' H14D 106.6 .
C16' C15' N9' 116.4(18) .
C16' C15' H15C 108.2 .
N9' C15' H15C 108.2 .
C16' C15' H15D 108.2 .
N9' C15' H15D 108.2 .
H15C C15' H15D 107.3 .
C15' C16' N10' 110(3) .
C15' C16' H16C 109.6 .
N10' C16' H16C 109.6 .
C15' C16' H16D 109.6 .
N10' C16' H16D 109.6 .
H16C C16' H16D 108.1 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm1 N5 2.585(6) .
Sm1 N1 2.589(6) .
Sm1 N3 2.604(6) .
Sm1 N2 2.621(6) .
Sm1 N4 2.621(6) .
Sm1 S4 2.802(2) .
Sm1 S3 2.872(2) .
Sm1 S1 2.8787(19) .
Sm2 N8 2.53(3) .
Sm2 N6 2.54(4) .
Sm2 N9 2.55(2) .
Sm2 N10 2.63(4) .
Sm2 N7' 2.609(19) .
Sm2 N10' 2.60(5) .
Sm2 N7 2.64(2) .
Sm2 N6' 2.64(3) .
Sm2 N9' 2.74(2) .
Sm2 N8' 2.72(3) .
Sm2 S7 2.800(2) .
Sm2 S8 2.852(2) .
Sb1 S1 2.366(2) .
Sb1 S3 2.382(2) .
Sb1 S2 2.474(2) .
Sb2 S4 2.376(2) .
Sb2 S2 2.463(2) .
Sb2 S5 2.510(2) .
Sb3 S7 2.383(2) .
Sb3 S6 2.4199(19) .
Sb3 S5 2.458(2) .
Sb4 S8 2.370(2) .
Sb4 S9 2.408(2) .
Sb4 S9 2.606(3) 2_777
S9 Sb4 2.606(3) 2_777
N1 C1 1.474(10) .
N1 H1A 0.9000 .
N1 H1B 0.9000 .
N2 C2 1.462(10) .
N2 C3 1.473(11) .
N2 H2A 0.9100 .
N3 C4 1.457(10) .
N3 C5 1.474(10) .
N3 H3A 0.9100 .
N4 C7 1.481(11) .
N4 C6 1.479(11) .
N4 H4A 0.9100 .
N5 C8 1.456(11) .
N5 H5A 0.9000 .
N5 H5B 0.9000 .
C1 C2 1.503(11) .
C1 H1C 0.9700 .
C1 H1D 0.9700 .
C2 H2B 0.9700 .
C2 H2C 0.9700 .
C3 C4 1.501(12) .
C3 H3B 0.9700 .
C3 H3C 0.9700 .
C4 H4B 0.9700 .
C4 H4C 0.9700 .
C5 C6 1.488(13) .
C5 H5C 0.9700 .
C5 H5D 0.9700 .
C6 H6C 0.9700 .
C6 H6D 0.9700 .
C7 C8 1.524(14) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
N6 C9 1.466(9) .
N6 H6A 0.9000 .
N6 H6B 0.9000 .
N7 C10 1.23(3) .
N7 C11 1.468(9) .
N7 H7C 0.9100 .
N8 C13 1.465(9) .
N8 C12 1.470(9) .
N8 H8C 0.9100 .
N9 C14 1.461(9) .
N9 C15 1.467(9) .
N9 H9E 0.9100 .
N10 C16 1.470(9) .
N10 H10A 0.9000 .
N10 H10B 0.9000 .
C9 C10 1.444(12) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 H10C 0.9700 .
C10 H10D 0.9700 .
C11 C12 1.441(12) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 C14 1.415(12) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 C16 1.440(12) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
N6' C9' 1.466(9) .
N6' H6E 0.9000 .
N6' H6F 0.9000 .
N7' C11' 1.461(9) .
N7' C10' 1.55(3) .
N7' H7'A 0.9100 .
N8' C13' 1.468(9) .
N8' C12' 1.472(9) .
N8' H8'A 0.9100 .
N9' C14' 1.463(9) .
N9' C15' 1.470(9) .
N9' H9'A 0.9100 .
N10' C16' 1.469(9) .
N10' H10E 0.9000 .
N10' H10F 0.9000 .
C9' C10' 1.441(12) .
C9' H9C 0.9700 .
C9' H9D 0.9700 .
C10' H10G 0.9700 .
C10' H10H 0.9700 .
C11' C12' 1.438(11) .
C11' H11C 0.9700 .
C11' H11D 0.9700 .
C12' H12C 0.9700 .
C12' H12D 0.9700 .
C13' C14' 1.442(12) .
C13' H13C 0.9700 .
C13' H13D 0.9700 .
C14' H14C 0.9700 .
C14' H14D 0.9700 .
C15' C16' 1.441(12) .
C15' H15C 0.9700 .
C15' H15D 0.9700 .
C16' H16C 0.9700 .
C16' H16D 0.9700 .
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 H1A S5 0.90 2.94 3.599(7) 131.0 2_676
N1 H1B S4 0.90 2.55 3.400(7) 157.6 2_676
N2 H2A S1 0.91 2.92 3.354(7) 111.0 .
N5 H5B S4 0.90 2.54 3.432(8) 172.6 2_676
N6 H6B S7 0.90 2.81 3.67(4) 160.9 2_666
N8 H8C S9 0.91 2.60 3.41(3) 149.5 .
N10 H10A S3 0.90 2.94 3.81(4) 163.7 2_666
N10 H10B S7 0.90 2.65 3.55(4) 170.7 2_666
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
S3 Sb1 S1 Sm1 12.32(8) . .
S2 Sb1 S1 Sm1 -89.69(7) . .
N5 Sm1 S1 Sb1 37.1(3) . .
N1 Sm1 S1 Sb1 161.4(2) . .
N3 Sm1 S1 Sb1 -103.26(16) . .
N2 Sm1 S1 Sb1 -173.19(16) . .
N4 Sm1 S1 Sb1 -70.1(2) . .
S4 Sm1 S1 Sb1 91.44(8) . .
S3 Sm1 S1 Sb1 -10.35(6) . .
S4 Sb2 S2 Sb1 76.15(9) . .
S5 Sb2 S2 Sb1 173.65(8) . .
S1 Sb1 S2 Sb2 5.07(8) . .
S3 Sb1 S2 Sb2 -94.73(9) . .
S1 Sb1 S3 Sm1 -12.35(8) . .
S2 Sb1 S3 Sm1 87.51(7) . .
N5 Sm1 S3 Sb1 -142.11(19) . .
N1 Sm1 S3 Sb1 -159.7(3) . .
N3 Sm1 S3 Sb1 85.16(16) . .
N2 Sm1 S3 Sb1 42.1(3) . .
N4 Sm1 S3 Sb1 151.22(18) . .
S4 Sm1 S3 Sb1 -69.83(8) . .
S1 Sm1 S3 Sb1 10.28(6) . .
S2 Sb2 S4 Sm1 -66.52(10) . .
S5 Sb2 S4 Sm1 -160.84(8) . .
N5 Sm1 S4 Sb2 137.45(18) . .
N1 Sm1 S4 Sb2 -150.82(17) . .
N3 Sm1 S4 Sb2 -44.9(4) . .
N2 Sm1 S4 Sb2 -85.98(16) . .
N4 Sm1 S4 Sb2 148.0(2) . .
S3 Sm1 S4 Sb2 63.92(10) . .
S1 Sm1 S4 Sb2 -11.58(8) . .
S7 Sb3 S5 Sb2 -95.52(9) . .
S6 Sb3 S5 Sb2 165.90(8) . .
S4 Sb2 S5 Sb3 128.21(9) . .
S2 Sb2 S5 Sb3 24.08(9) . .
S7 Sb3 S6 Sm2 -1.49(8) . .
S5 Sb3 S6 Sm2 105.10(7) . .
N8 Sm2 S6 Sb3 164.2(6) . .
N6 Sm2 S6 Sb3 -53.2(12) . .
N9 Sm2 S6 Sb3 101.4(5) . .
N10 Sm2 S6 Sb3 69.3(11) . .
N7' Sm2 S6 Sb3 -175.3(6) . .
N10' Sm2 S6 Sb3 61.5(10) . .
N7 Sm2 S6 Sb3 -158.8(7) . .
N6' Sm2 S6 Sb3 -46.1(10) . .
N9' Sm2 S6 Sb3 94.4(3) . .
N8' Sm2 S6 Sb3 165.9(5) . .
S7 Sm2 S6 Sb3 1.29(7) . .
S8 Sm2 S6 Sb3 -108.20(8) . .
S6 Sb3 S7 Sm2 1.53(8) . .
S5 Sb3 S7 Sm2 -96.42(8) . .
N8 Sm2 S7 Sb3 -39.7(15) . .
N6 Sm2 S7 Sb3 147.2(9) . .
N9 Sm2 S7 Sb3 -73.7(5) . .
N10 Sm2 S7 Sb3 -136.6(7) . .
N7' Sm2 S7 Sb3 175.8(5) . .
N10' Sm2 S7 Sb3 -139.5(7) . .
N7 Sm2 S7 Sb3 158.3(7) . .
N6' Sm2 S7 Sb3 147.5(8) . .
N9' Sm2 S7 Sb3 -74.5(4) . .
N8' Sm2 S7 Sb3 -40.5(17) . .
S8 Sm2 S7 Sb3 76.24(9) . .
S9 Sb4 S8 Sm2 -69.73(9) . .
S9 Sb4 S8 Sm2 -157.34(8) 2_777 .
N8 Sm2 S8 Sb4 71.2(4) . .
N6 Sm2 S8 Sb4 -156.6(6) . .
N9 Sm2 S8 Sb4 42.0(9) . .
N10 Sm2 S8 Sb4 174.8(16) . .
N7' Sm2 S8 Sb4 139.1(4) . .
N10' Sm2 S8 Sb4 -175.1(15) . .
N7 Sm2 S8 Sb4 138.7(4) . .
N6' Sm2 S8 Sb4 -151.5(6) . .
N9' Sm2 S8 Sb4 33.4(8) . .
N8' Sm2 S8 Sb4 74.2(6) . .
S7 Sm2 S8 Sb4 -83.96(9) . .
S8 Sb4 S9 Sb4 -96.82(8) . 2_777
S9 Sb4 S9 Sb4 0.0 2_777 2_777
N5 Sm1 N1 C1 177.3(6) . .
N3 Sm1 N1 C1 -53.6(6) . .
N2 Sm1 N1 C1 2.8(5) . .
N4 Sm1 N1 C1 -115.3(6) . .
S4 Sm1 N1 C1 100.1(6) . .
S3 Sm1 N1 C1 -164.5(4) . .
S1 Sm1 N1 C1 29.8(7) . .
N5 Sm1 N2 C2 18.0(6) . .
N1 Sm1 N2 C2 25.3(5) . .
N3 Sm1 N2 C2 144.3(5) . .
N4 Sm1 N2 C2 92.0(5) . .
S4 Sm1 N2 C2 -54.2(5) . .
S3 Sm1 N2 C2 -168.0(4) . .
S1 Sm1 N2 C2 -135.8(5) . .
N5 Sm1 N2 C3 -108.1(6) . .
N1 Sm1 N2 C3 -100.7(5) . .
N3 Sm1 N2 C3 18.3(5) . .
N4 Sm1 N2 C3 -34.1(6) . .
S4 Sm1 N2 C3 179.7(5) . .
S3 Sm1 N2 C3 66.0(6) . .
S1 Sm1 N2 C3 98.2(5) . .
N5 Sm1 N3 C4 143.8(5) . .
N1 Sm1 N3 C4 67.5(6) . .
N2 Sm1 N3 C4 12.2(5) . .
N4 Sm1 N3 C4 137.8(6) . .
S4 Sm1 N3 C4 -33.2(7) . .
S3 Sm1 N3 C4 -144.3(5) . .
S1 Sm1 N3 C4 -67.5(5) . .
N5 Sm1 N3 C5 12.9(6) . .
N1 Sm1 N3 C5 -63.4(5) . .
N2 Sm1 N3 C5 -118.7(5) . .
N4 Sm1 N3 C5 6.9(5) . .
S4 Sm1 N3 C5 -164.1(4) . .
S3 Sm1 N3 C5 84.8(5) . .
S1 Sm1 N3 C5 161.6(5) . .
N5 Sm1 N4 C7 -23.8(6) . .
N1 Sm1 N4 C7 -97.3(6) . .
N3 Sm1 N4 C7 151.2(6) . .
N2 Sm1 N4 C7 -156.0(5) . .
S4 Sm1 N4 C7 -35.0(7) . .
S3 Sm1 N4 C7 56.9(6) . .
S1 Sm1 N4 C7 116.0(6) . .
N5 Sm1 N4 C6 -149.8(5) . .
N1 Sm1 N4 C6 136.6(5) . .
N3 Sm1 N4 C6 25.2(5) . .
N2 Sm1 N4 C6 78.0(5) . .
S4 Sm1 N4 C6 -161.0(4) . .
S3 Sm1 N4 C6 -69.2(5) . .
S1 Sm1 N4 C6 -10.0(6) . .
N1 Sm1 N5 C8 79.8(6) . .
N3 Sm1 N5 C8 -12.3(7) . .
N2 Sm1 N5 C8 87.0(6) . .
N4 Sm1 N5 C8 -6.2(6) . .
S4 Sm1 N5 C8 166.3(6) . .
S3 Sm1 N5 C8 -89.7(6) . .
S1 Sm1 N5 C8 -137.3(5) . .
Sm1 N1 C1 C2 -29.6(8) . .
C3 N2 C2 C1 73.0(8) . .
Sm1 N2 C2 C1 -51.9(8) . .
N1 C1 C2 N2 54.1(9) . .
C2 N2 C3 C4 -172.3(6) . .
Sm1 N2 C3 C4 -47.1(7) . .
C5 N3 C4 C3 90.2(8) . .
Sm1 N3 C4 C3 -41.3(8) . .
N2 C3 C4 N3 60.5(9) . .
C4 N3 C5 C6 -169.4(7) . .
Sm1 N3 C5 C6 -38.3(8) . .
C7 N4 C6 C5 178.4(7) . .
Sm1 N4 C6 C5 -56.0(7) . .
N3 C5 C6 N4 64.0(9) . .
C6 N4 C7 C8 174.4(7) . .
Sm1 N4 C7 C8 50.8(8) . .
Sm1 N5 C8 C7 33.8(9) . .
N4 C7 C8 N5 -55.0(10) . .
N8 Sm2 N6 C9 -23(3) . .
N9 Sm2 N6 C9 67(3) . .
N10 Sm2 N6 C9 69(3) . .
N7' Sm2 N6 C9 -5(2) . .
N10' Sm2 N6 C9 74(3) . .
N7 Sm2 N6 C9 -19(2) . .
N6' Sm2 N6 C9 150(19) . .
N9' Sm2 N6 C9 77(3) . .
N8' Sm2 N6 C9 -23(3) . .
S7 Sm2 N6 C9 153(3) . .
S8 Sm2 N6 C9 -95(2) . .
N8 Sm2 N7 C10 172(2) . .
N6 Sm2 N7 C10 -5(2) . .
N9 Sm2 N7 C10 -141.8(18) . .
N10 Sm2 N7 C10 -82.8(19) . .
N7' Sm2 N7 C10 -100(3) . .
N10' Sm2 N7 C10 -77.4(19) . .
N6' Sm2 N7 C10 -6.3(19) . .
N9' Sm2 N7 C10 -137.2(18) . .
N8' Sm2 N7 C10 171(2) . .
S7 Sm2 N7 C10 -17(2) . .
S8 Sm2 N7 C10 78.1(18) . .
N8 Sm2 N7 C11 4.6(15) . .
N6 Sm2 N7 C11 -172.0(19) . .
N9 Sm2 N7 C11 51.2(15) . .
N10 Sm2 N7 C11 110.3(16) . .
N7' Sm2 N7 C11 93(4) . .
N10' Sm2 N7 C11 115.6(15) . .
N6' Sm2 N7 C11 -173.2(17) . .
N9' Sm2 N7 C11 55.9(15) . .
N8' Sm2 N7 C11 4.2(14) . .
S7 Sm2 N7 C11 175.6(10) . .
S8 Sm2 N7 C11 -88.8(13) . .
N6 Sm2 N8 C13 161(2) . .
N9 Sm2 N8 C13 29.3(19) . .
N10 Sm2 N8 C13 82(2) . .
N7' Sm2 N8 C13 144(2) . .
N10' Sm2 N8 C13 82(2) . .
N7 Sm2 N8 C13 157(2) . .
N6' Sm2 N8 C13 160.1(18) . .
N9' Sm2 N8 C13 28.0(19) . .
N8' Sm2 N8 C13 164(25) . .
S7 Sm2 N8 C13 -10(3) . .
S8 Sm2 N8 C13 -131(2) . .
N6 Sm2 N8 C12 27(2) . .
N9 Sm2 N8 C12 -105(2) . .
N10 Sm2 N8 C12 -52.5(19) . .
N7' Sm2 N8 C12 9.7(15) . .
N10' Sm2 N8 C12 -52(2) . .
N7 Sm2 N8 C12 22.7(16) . .
N6' Sm2 N8 C12 26(3) . .
N9' Sm2 N8 C12 -107(2) . .
N8' Sm2 N8 C12 30(22) . .
S7 Sm2 N8 C12 -144.7(10) . .
S8 Sm2 N8 C12 94.7(17) . .
N8 Sm2 N9 C14 -19.3(18) . .
N6 Sm2 N9 C14 -137.2(18) . .
N10 Sm2 N9 C14 -139(2) . .
N7' Sm2 N9 C14 -77.4(19) . .
N10' Sm2 N9 C14 -144(2) . .
N7 Sm2 N9 C14 -69(2) . .
N6' Sm2 N9 C14 -145.5(17) . .
N9' Sm2 N9 C14 150(9) . .
N8' Sm2 N9 C14 -21.9(18) . .
S7 Sm2 N9 C14 143.4(19) . .
S8 Sm2 N9 C14 15(3) . .
N8 Sm2 N9 C15 118(2) . .
N6 Sm2 N9 C15 0(3) . .
N10 Sm2 N9 C15 -2(2) . .
N7' Sm2 N9 C15 60.1(19) . .
N10' Sm2 N9 C15 -6.3(19) . .
N7 Sm2 N9 C15 68.3(19) . .
N6' Sm2 N9 C15 -8(2) . .
N9' Sm2 N9 C15 -72(7) . .
N8' Sm2 N9 C15 116(2) . .
S7 Sm2 N9 C15 -79.1(19) . .
S8 Sm2 N9 C15 152.0(14) . .
N8 Sm2 N10 C16 -76(2) . .
N6 Sm2 N10 C16 156(2) . .
N9 Sm2 N10 C16 -25.0(19) . .
N7' Sm2 N10 C16 -137(2) . .
N10' Sm2 N10 C16 105(17) . .
N7 Sm2 N10 C16 -140(2) . .
N6' Sm2 N10 C16 151(2) . .
N9' Sm2 N10 C16 -17.8(17) . .
N8' Sm2 N10 C16 -79(2) . .
S7 Sm2 N10 C16 76(2) . .
S8 Sm2 N10 C16 -175.0(11) . .
Sm2 N6 C9 C10 37(3) . .
C11 N7 C10 C9 -168(2) . .
Sm2 N7 C10 C9 30(3) . .
N6 C9 C10 N7 -44(3) . .
C10 N7 C11 C12 161(3) . .
Sm2 N7 C11 C12 -36(2) . .
N7 C11 C12 N8 55(3) . .
C13 N8 C12 C11 176(2) . .
Sm2 N8 C12 C11 -45(2) . .
C12 N8 C13 C14 99(3) . .
Sm2 N8 C13 C14 -39(3) . .
N8 C13 C14 N9 19(3) . .
C15 N9 C14 C13 -136(2) . .
Sm2 N9 C14 C13 7(3) . .
C14 N9 C15 C16 172(2) . .
Sm2 N9 C15 C16 28(3) . .
N9 C15 C16 N10 -55(3) . .
Sm2 N10 C16 C15 55(3) . .
N8 Sm2 N6' C9' 1(3) . .
N6 Sm2 N6' C9' -7(15) . .
N9 Sm2 N6' C9' 97(2) . .
N10 Sm2 N6' C9' 91(3) . .
N7' Sm2 N6' C9' 17(2) . .
N10' Sm2 N6' C9' 95(3) . .
N7 Sm2 N6' C9' 4(2) . .
N9' Sm2 N6' C9' 105(2) . .
N8' Sm2 N6' C9' 1(3) . .
S7 Sm2 N6' C9' 177(3) . .
S8 Sm2 N6' C9' -71(2) . .
N8 Sm2 N7' C11' 18.2(14) . .
N6 Sm2 N7' C11' -147.3(17) . .
N9 Sm2 N7' C11' 71.7(13) . .
N10 Sm2 N7' C11' 129.8(15) . .
N10' Sm2 N7' C11' 135.2(15) . .
N7 Sm2 N7' C11' -68(3) . .
N6' Sm2 N7' C11' -149.8(16) . .
N9' Sm2 N7' C11' 76.8(13) . .
N8' Sm2 N7' C11' 16.9(14) . .
S7 Sm2 N7' C11' -178.9(11) . .
S8 Sm2 N7' C11' -70.2(13) . .
N8 Sm2 N7' C10' 155.9(15) . .
N6 Sm2 N7' C10' -9.6(16) . .
N9 Sm2 N7' C10' -150.6(13) . .
N10 Sm2 N7' C10' -92.5(15) . .
N10' Sm2 N7' C10' -87.1(14) . .
N7 Sm2 N7' C10' 69(3) . .
N6' Sm2 N7' C10' -12.2(15) . .
N9' Sm2 N7' C10' -145.5(13) . .
N8' Sm2 N7' C10' 154.6(15) . .
S7 Sm2 N7' C10' -41.2(14) . .
S8 Sm2 N7' C10' 67.5(13) . .
N8 Sm2 N8' C13' -44(21) . .
N6 Sm2 N8' C13' 133(2) . .
N9 Sm2 N8' C13' -0.4(18) . .
N10 Sm2 N8' C13' 54(2) . .
N7' Sm2 N8' C13' 115(2) . .
N10' Sm2 N8' C13' 55(2) . .
N7 Sm2 N8' C13' 129(2) . .
N6' Sm2 N8' C13' 132(2) . .
N9' Sm2 N8' C13' -1.4(19) . .
S7 Sm2 N8' C13' -38(3) . .
S8 Sm2 N8' C13' -159(2) . .
N8 Sm2 N8' C12' 170(24) . .
N6 Sm2 N8' C12' -13(3) . .
N9 Sm2 N8' C12' -146(2) . .
N10 Sm2 N8' C12' -91.5(19) . .
N7' Sm2 N8' C12' -30.5(16) . .
N10' Sm2 N8' C12' -91(2) . .
N7 Sm2 N8' C12' -17.1(16) . .
N6' Sm2 N8' C12' -14(3) . .
N9' Sm2 N8' C12' -147(2) . .
S7 Sm2 N8' C12' 176.4(9) . .
S8 Sm2 N8' C12' 55.3(18) . .
N8 Sm2 N9' C14' 14.0(14) . .
N6 Sm2 N9' C14' -110.4(15) . .
N9 Sm2 N9' C14' 4(6) . .
N10 Sm2 N9' C14' -101.9(18) . .
N7' Sm2 N9' C14' -44.5(15) . .
N10' Sm2 N9' C14' -107.3(18) . .
N7 Sm2 N9' C14' -37.0(15) . .
N6' Sm2 N9' C14' -117.9(15) . .
N8' Sm2 N9' C14' 11.6(15) . .
S7 Sm2 N9' C14' 177.3(14) . .
S8 Sm2 N9' C14' 55.4(18) . .
N8 Sm2 N9' C15' 137.9(15) . .
N6 Sm2 N9' C15' 13.5(18) . .
N9 Sm2 N9' C15' 128(8) . .
N10 Sm2 N9' C15' 22.0(15) . .
N7' Sm2 N9' C15' 79.4(13) . .
N10' Sm2 N9' C15' 16.6(16) . .
N7 Sm2 N9' C15' 86.9(13) . .
N6' Sm2 N9' C15' 6.0(18) . .
N8' Sm2 N9' C15' 135.5(15) . .
S7 Sm2 N9' C15' -58.8(13) . .
S8 Sm2 N9' C15' 179.3(8) . .
N8 Sm2 N10' C16' -46(3) . .
N6 Sm2 N10' C16' -172(3) . .
N9 Sm2 N10' C16' 3(2) . .
N10 Sm2 N10' C16' -45(14) . .
N7' Sm2 N10' C16' -105(3) . .
N7 Sm2 N10' C16' -110(3) . .
N6' Sm2 N10' C16' -178(3) . .
N9' Sm2 N10' C16' 10(2) . .
N8' Sm2 N10' C16' -49(3) . .
S7 Sm2 N10' C16' 106(3) . .
S8 Sm2 N10' C16' -153.4(17) . .
Sm2 N6' C9' C10' -20(4) . .
N6' C9' C10' N7' 8(4) . .
C11' N7' C10' C9' 147(3) . .
Sm2 N7' C10' C9' 8(3) . .
C10' N7' C11' C12' -136(2) . .
Sm2 N7' C11' C12' 0(2) . .
N7' C11' C12' N8' -33(3) . .
C13' N8' C12' C11' -89(4) . .
Sm2 N8' C12' C11' 46(3) . .
C12' N8' C13' C14' 124(3) . .
Sm2 N8' C13' C14' -11(4) . .
N8' C13' C14' N9' 25(4) . .
C15' N9' C14' C13' -143(2) . .
Sm2 N9' C14' C13' -23(3) . .
C14' N9' C15' C16' 75(3) . .
Sm2 N9' C15' C16' -45(2) . .
N9' C15' C16' N10' 56(3) . .
Sm2 N10' C16' C15' -36(3) . .
