#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/24/8102466.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_8102466
loop_
_publ_author_name
'Gui-Lin Wen'
'Xia Bao'
_publ_section_title
;
 Crystal structure of
 diaqua-bis(2,2'-bipyridine)-hexa(N-tosylglycinato)disamarium(III) ---
 2,2'-bipyridine (1:1), Sm2(H2O)2(C10H8N2)2(C9H10NO4S)6 ·
 C10H8N2
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              478
_journal_volume                  224
_journal_year                    2009
_chemical_formula_sum            'C42 H44 N6 O13 S3 Sm'
_chemical_formula_weight         1087.36
_chemical_name_systematic
;
bi-(2,2-bipyridine)-hexa(N-tosyl-glycinato)-
bisamarium (III)- diaqua.2,2-bipyridine
[Sm₂(C₁₂H₈N₂)₂(C₉H₁₀NO₄S)₆.H₂O].(C₁₂H₈N₂)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 115.283(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.147(5)
_cell_length_b                   29.232(11)
_cell_length_c                   12.716(5)
_cell_measurement_reflns_used    4464
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      20.63
_cell_measurement_theta_min      2.28
_cell_volume                     4755(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0688
_diffrn_reflns_av_sigmaI/netI    0.0749
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            41371
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    1.434
_exptl_absorpt_correction_T_max  0.9664
_exptl_absorpt_correction_T_min  0.8344
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2208
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.491
_refine_diff_density_min         -0.589
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     609
_refine_ls_number_reflns         10932
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.1018
_refine_ls_R_factor_gt           0.0410
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0363P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0738
_refine_ls_wR_factor_ref         0.0921
_reflns_number_gt                6240
_reflns_number_total             10932
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2648.cff
_cod_data_source_block           b
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               8102466
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_assembly
_atom_site_disorder_group
N6 N 0.4500(3) 0.44591(13) 0.0209(3) 0.0647(11) Uani 1 1 d . . .
C38 C 0.5166(3) 0.48115(14) 0.0437(4) 0.0486(11) Uani 1 1 d . . .
C39 C 0.6117(4) 0.48175(16) 0.1404(4) 0.0618(13) Uani 1 1 d . . .
H39 H 0.6582 0.5058 0.1517 0.074 Uiso 1 1 calc R . .
C40 C 0.6374(4) 0.44655(17) 0.2197(5) 0.0767(16) Uani 1 1 d . . .
H40 H 0.7002 0.4469 0.2863 0.092 Uiso 1 1 calc R . .
C41 C 0.5696(4) 0.41153(19) 0.1990(5) 0.0837(18) Uani 1 1 d . . .
H41 H 0.5849 0.3872 0.2509 0.100 Uiso 1 1 calc R . .
C42 C 0.4775(4) 0.41244(18) 0.0996(5) 0.0826(18) Uani 1 1 d . . .
H42 H 0.4313 0.3882 0.0865 0.099 Uiso 1 1 calc R . .
Sm1 Sm 0.959064(16) 0.003247(7) 0.149980(17) 0.03956(7) Uani 1 1 d . . .
S1 S 0.48444(11) 0.11054(6) 0.05619(15) 0.0849(5) Uani 1 1 d . . .
S2 S 1.24026(11) -0.18913(4) 0.06251(12) 0.0648(4) Uani 1 1 d . . .
S3 S 1.22514(10) 0.14235(4) 0.30751(11) 0.0536(3) Uani 1 1 d . . .
O1 O 0.7907(2) 0.02441(11) 0.1296(3) 0.0569(8) Uani 1 1 d . . .
O2 O 0.7746(2) 0.09979(11) 0.1386(3) 0.0606(9) Uani 1 1 d . . .
O3 O 0.4263(3) 0.07006(16) 0.0525(4) 0.1110(15) Uani 1 1 d . . .
O4 O 0.4334(3) 0.15145(17) -0.0020(4) 0.1221(17) Uani 1 1 d . . .
O5 O 1.0543(2) -0.06584(10) 0.1596(3) 0.0571(8) Uani 1 1 d . . .
O6 O 1.0903(2) -0.05755(10) 0.0068(2) 0.0563(8) Uani 1 1 d . . .
O7 O 1.2521(3) -0.21063(11) 0.1684(3) 0.0800(11) Uani 1 1 d . . .
O8 O 1.3281(3) -0.18493(12) 0.0344(3) 0.0805(11) Uani 1 1 d . . .
O9 O 1.1228(2) 0.03338(10) 0.1726(2) 0.0484(7) Uani 1 1 d . . .
O10 O 1.1481(2) 0.04129(10) 0.0122(2) 0.0581(8) Uani 1 1 d . . .
O11 O 1.2450(3) 0.14460(11) 0.4276(3) 0.0734(10) Uani 1 1 d . . .
O12 O 1.1195(2) 0.14241(11) 0.2188(3) 0.0719(10) Uani 1 1 d . . .
O13 O 0.9779(3) 0.07900(12) 0.2484(3) 0.0521(9) Uani 1 1 d . . .
N1 N 0.5642(3) 0.09729(19) 0.0007(4) 0.0701(13) Uani 1 1 d . . .
N2 N 1.2001(3) -0.13752(14) 0.0644(4) 0.0582(11) Uani 1 1 d . . .
N3 N 1.2774(3) 0.09616(12) 0.2917(3) 0.0499(10) Uani 1 1 d . . .
N4 N 1.0731(3) -0.01015(12) 0.3715(3) 0.0513(9) Uani 1 1 d . . .
N5 N 0.8958(3) -0.05688(12) 0.2568(3) 0.0529(10) Uani 1 1 d . . .
C1 C 0.7388(4) 0.06074(19) 0.1066(4) 0.0526(12) Uani 1 1 d . . .
C2 C 0.6228(4) 0.05480(18) 0.0325(5) 0.0720(15) Uani 1 1 d . . .
H2A H 0.6130 0.0386 -0.0380 0.086 Uiso 1 1 calc R . .
H2B H 0.5942 0.0358 0.0745 0.086 Uiso 1 1 calc R . .
C3 C 0.5573(4) 0.1245(2) 0.2039(5) 0.0718(15) Uani 1 1 d . . .
C4 C 0.5632(4) 0.0954(2) 0.2901(6) 0.0818(17) Uani 1 1 d . . .
H4 H 0.5284 0.0675 0.2715 0.098 Uiso 1 1 calc R . .
C5 C 0.6207(5) 0.1073(2) 0.4053(6) 0.100(2) Uani 1 1 d . . .
H5 H 0.6225 0.0875 0.4633 0.119 Uiso 1 1 calc R . .
C6 C 0.6750(6) 0.1475(3) 0.4361(6) 0.120(3) Uani 1 1 d . . .
C7 C 0.6690(7) 0.1757(2) 0.3472(7) 0.143(3) Uani 1 1 d . . .
H7 H 0.7053 0.2033 0.3653 0.171 Uiso 1 1 calc R . .
C8 C 0.6113(6) 0.1646(2) 0.2328(6) 0.110(2) Uani 1 1 d . . .
H8 H 0.6090 0.1844 0.1746 0.132 Uiso 1 1 calc R . .
C9 C 0.7407(8) 0.1587(3) 0.5666(7) 0.219(5) Uani 1 1 d . . .
H9A H 0.8134 0.1540 0.5861 0.328 Uiso 1 1 calc R . .
H9B H 0.7198 0.1390 0.6133 0.328 Uiso 1 1 calc R . .
H9C H 0.7295 0.1900 0.5810 0.328 Uiso 1 1 calc R . .
C10 C 1.0831(3) -0.08000(15) 0.0866(4) 0.0461(11) Uani 1 1 d . . .
C11 C 1.1126(4) -0.13020(14) 0.0942(4) 0.0588(13) Uani 1 1 d . . .
H11A H 1.1312 -0.1412 0.1726 0.071 Uiso 1 1 calc R . .
H11B H 1.0528 -0.1477 0.0416 0.071 Uiso 1 1 calc R . .
C12 C 1.1403(4) -0.21777(17) -0.0521(5) 0.0658(14) Uani 1 1 d . . .
C13 C 1.0790(6) -0.2481(3) -0.0310(6) 0.116(2) Uani 1 1 d . . .
H13 H 1.0902 -0.2548 0.0449 0.139 Uiso 1 1 calc R . .
C14 C 0.9978(7) -0.2696(3) -0.1252(8) 0.146(3) Uani 1 1 d . . .
H14 H 0.9551 -0.2901 -0.1099 0.175 Uiso 1 1 calc R . .
C15 C 0.9793(6) -0.2617(3) -0.2369(8) 0.118(3) Uani 1 1 d . . .
C16 C 1.0407(7) -0.2297(3) -0.2536(7) 0.118(3) Uani 1 1 d . . .
H16 H 1.0280 -0.2222 -0.3295 0.142 Uiso 1 1 calc R . .
C17 C 1.1210(6) -0.2078(2) -0.1642(6) 0.101(2) Uani 1 1 d . . .
H17 H 1.1617 -0.1863 -0.1801 0.121 Uiso 1 1 calc R . .
C18 C 0.8915(7) -0.2862(3) -0.3355(7) 0.189(4) Uani 1 1 d . . .
H18A H 0.8726 -0.2693 -0.4064 0.284 Uiso 1 1 calc R . .
H18B H 0.8319 -0.2886 -0.3182 0.284 Uiso 1 1 calc R . .
H18C H 0.9143 -0.3163 -0.3445 0.284 Uiso 1 1 calc R . .
C19 C 1.1691(3) 0.04870(14) 0.1167(4) 0.0437(10) Uani 1 1 d . . .
C20 C 1.2623(3) 0.08030(16) 0.1771(4) 0.0524(12) Uani 1 1 d . . .
H20A H 1.3251 0.0644 0.1847 0.063 Uiso 1 1 calc R . .
H20B H 1.2540 0.1068 0.1279 0.063 Uiso 1 1 calc R . .
C21 C 1.2893(4) 0.18815(15) 0.2775(4) 0.0537(12) Uani 1 1 d . . .
C22 C 1.3819(5) 0.2038(2) 0.3598(5) 0.101(2) Uani 1 1 d . . .
H22 H 1.4108 0.1904 0.4331 0.122 Uiso 1 1 calc R . .
C23 C 1.4325(5) 0.2390(2) 0.3357(5) 0.117(3) Uani 1 1 d . . .
H23 H 1.4968 0.2483 0.3928 0.140 Uiso 1 1 calc R . .
C24 C 1.3936(4) 0.26070(19) 0.2333(5) 0.0827(18) Uani 1 1 d . . .
C25 C 1.3035(6) 0.2443(2) 0.1514(6) 0.143(4) Uani 1 1 d . . .
H25 H 1.2755 0.2577 0.0780 0.172 Uiso 1 1 calc R . .
C26 C 1.2511(5) 0.2082(2) 0.1726(5) 0.125(3) Uani 1 1 d . . .
H26 H 1.1888 0.1978 0.1138 0.150 Uiso 1 1 calc R . .
C27 C 1.4493(5) 0.2999(2) 0.2085(6) 0.126(3) Uani 1 1 d . . .
H27A H 1.5085 0.2887 0.1982 0.189 Uiso 1 1 calc R . .
H27B H 1.4725 0.3210 0.2725 0.189 Uiso 1 1 calc R . .
H27C H 1.4025 0.3153 0.1390 0.189 Uiso 1 1 calc R . .
C28 C 1.1600(4) 0.01447(17) 0.4266(4) 0.0615(13) Uani 1 1 d . . .
H28 H 1.1755 0.0369 0.3847 0.074 Uiso 1 1 calc R . .
C29 C 1.2274(4) 0.0086(2) 0.5411(4) 0.0810(17) Uani 1 1 d . . .
H29 H 1.2870 0.0266 0.5761 0.097 Uiso 1 1 calc R . .
C30 C 1.2049(5) -0.0241(3) 0.6018(5) 0.096(2) Uani 1 1 d . . .
H30 H 1.2490 -0.0291 0.6798 0.115 Uiso 1 1 calc R . .
C31 C 1.1172(4) -0.0498(2) 0.5480(4) 0.0795(17) Uani 1 1 d . . .
H31 H 1.1018 -0.0725 0.5896 0.095 Uiso 1 1 calc R . .
C32 C 1.0501(4) -0.04269(16) 0.4315(4) 0.0526(12) Uani 1 1 d . . .
C33 C 0.9522(4) -0.06757(15) 0.3696(4) 0.0554(12) Uani 1 1 d . . .
C34 C 0.9164(5) -0.09977(19) 0.4239(5) 0.0797(17) Uani 1 1 d . . .
H34 H 0.9558 -0.1070 0.5018 0.096 Uiso 1 1 calc R . .
C35 C 0.8222(5) -0.1210(2) 0.3619(5) 0.0884(19) Uani 1 1 d . . .
H35 H 0.7975 -0.1424 0.3981 0.106 Uiso 1 1 calc R . .
C36 C 0.7645(5) -0.11066(19) 0.2468(5) 0.0874(18) Uani 1 1 d . . .
H36 H 0.7010 -0.1250 0.2030 0.105 Uiso 1 1 calc R . .
C37 C 0.8054(4) -0.07763(17) 0.1985(4) 0.0664(14) Uani 1 1 d . . .
H37 H 0.7667 -0.0698 0.1209 0.080 Uiso 1 1 calc R . .
H1W H 0.924(4) 0.0914(19) 0.225(5) 0.10(2) Uiso 1 1 d . . .
H2W H 1.012(4) 0.0944(16) 0.236(4) 0.058(19) Uiso 1 1 d . . .
H1' H 0.598(4) 0.1181(16) -0.002(4) 0.07(2) Uiso 1 1 d . . .
H2' H 1.195(3) -0.1234(12) 0.011(3) 0.028(12) Uiso 1 1 d . . .
H3' H 1.328(3) 0.0866(11) 0.348(3) 0.024(10) Uiso 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
_geom_angle_publ_flag
C42 N6 C38 116.6(4) . . ?
N6 C38 C39 122.0(4) . . ?
N6 C38 C38 116.0(5) . 3_665 ?
C39 C38 C38 122.0(5) . 3_665 ?
C40 C39 C38 119.6(5) . . ?
C40 C39 H39 120.2 . . ?
C38 C39 H39 120.2 . . ?
C41 C40 C39 118.7(5) . . ?
C41 C40 H40 120.6 . . ?
C39 C40 H40 120.6 . . ?
C40 C41 C42 118.7(5) . . ?
C40 C41 H41 120.6 . . ?
C42 C41 H41 120.6 . . ?
N6 C42 C41 124.2(5) . . ?
N6 C42 H42 117.9 . . ?
C41 C42 H42 117.9 . . ?
O10 Sm1 O1 78.92(11) 3_755 . ?
O10 Sm1 O9 122.59(10) 3_755 . ?
O1 Sm1 O9 143.10(10) . . ?
O10 Sm1 O5 73.61(11) 3_755 . ?
O1 Sm1 O5 137.92(11) . . ?
O9 Sm1 O5 78.98(10) . . ?
O10 Sm1 O6 77.83(11) 3_755 3_755 ?
O1 Sm1 O6 79.29(10) . 3_755 ?
O9 Sm1 O6 77.25(10) . 3_755 ?
O5 Sm1 O6 123.70(10) . 3_755 ?
O10 Sm1 O13 144.75(12) 3_755 . ?
O1 Sm1 O13 73.17(13) . . ?
O9 Sm1 O13 73.82(12) . . ?
O5 Sm1 O13 141.39(12) . . ?
O6 Sm1 O13 76.21(11) 3_755 . ?
O10 Sm1 N5 81.26(11) 3_755 . ?
O1 Sm1 N5 71.29(11) . . ?
O9 Sm1 N5 136.15(11) . . ?
O5 Sm1 N5 73.50(11) . . ?
O6 Sm1 N5 146.60(11) 3_755 . ?
O13 Sm1 N5 108.89(12) . . ?
O10 Sm1 N4 136.92(11) 3_755 . ?
O1 Sm1 N4 106.65(11) . . ?
O9 Sm1 N4 78.69(11) . . ?
O5 Sm1 N4 75.18(10) . . ?
O6 Sm1 N4 145.10(11) 3_755 . ?
O13 Sm1 N4 73.02(12) . . ?
N5 Sm1 N4 61.77(12) . . ?
O4 S1 O3 121.3(3) . . ?
O4 S1 N1 105.5(3) . . ?
O3 S1 N1 106.6(3) . . ?
O4 S1 C3 107.2(3) . . ?
O3 S1 C3 107.0(3) . . ?
N1 S1 C3 108.8(3) . . ?
O7 S2 O8 120.4(2) . . ?
O7 S2 N2 107.3(2) . . ?
O8 S2 N2 105.7(2) . . ?
O7 S2 C12 107.6(2) . . ?
O8 S2 C12 108.1(2) . . ?
N2 S2 C12 107.1(2) . . ?
O11 S3 O12 120.1(2) . . ?
O11 S3 N3 106.4(2) . . ?
O12 S3 N3 106.6(2) . . ?
O11 S3 C21 108.3(2) . . ?
O12 S3 C21 106.9(2) . . ?
N3 S3 C21 108.0(2) . . ?
C1 O1 Sm1 135.2(3) . . ?
C10 O5 Sm1 127.0(3) . . ?
C10 O6 Sm1 157.5(3) . 3_755 ?
C19 O9 Sm1 142.3(3) . . ?
C19 O10 Sm1 142.8(3) . 3_755 ?
Sm1 O13 H1W 110(4) . . ?
Sm1 O13 H2W 113(4) . . ?
H1W O13 H2W 105(6) . . ?
C2 N1 S1 120.5(4) . . ?
C2 N1 H1' 113(4) . . ?
S1 N1 H1' 113(4) . . ?
C11 N2 S2 118.9(3) . . ?
C11 N2 H2' 112(3) . . ?
S2 N2 H2' 113(3) . . ?
C20 N3 S3 121.3(3) . . ?
C20 N3 H3' 118(3) . . ?
S3 N3 H3' 118(3) . . ?
C28 N4 C32 118.4(4) . . ?
C28 N4 Sm1 119.4(3) . . ?
C32 N4 Sm1 122.1(3) . . ?
C37 N5 C33 118.8(4) . . ?
C37 N5 Sm1 119.0(3) . . ?
C33 N5 Sm1 122.2(3) . . ?
O2 C1 O1 125.8(5) . . ?
O2 C1 C2 119.4(5) . . ?
O1 C1 C2 114.8(5) . . ?
N1 C2 C1 114.4(4) . . ?
N1 C2 H2A 108.6 . . ?
C1 C2 H2A 108.6 . . ?
N1 C2 H2B 108.6 . . ?
C1 C2 H2B 108.6 . . ?
H2A C2 H2B 107.6 . . ?
C4 C3 C8 119.1(6) . . ?
C4 C3 S1 121.4(5) . . ?
C8 C3 S1 119.4(5) . . ?
C3 C4 C5 120.1(6) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C6 C5 C4 121.7(6) . . ?
C6 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
C5 C6 C7 116.8(7) . . ?
C5 C6 C9 119.7(7) . . ?
C7 C6 C9 123.5(7) . . ?
C8 C7 C6 122.1(7) . . ?
C8 C7 H7 118.9 . . ?
C6 C7 H7 118.9 . . ?
C3 C8 C7 120.1(6) . . ?
C3 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O5 C10 O6 127.1(4) . . ?
O5 C10 C11 116.5(4) . . ?
O6 C10 C11 116.4(4) . . ?
N2 C11 C10 111.5(4) . . ?
N2 C11 H11A 109.3 . . ?
C10 C11 H11A 109.3 . . ?
N2 C11 H11B 109.3 . . ?
C10 C11 H11B 109.3 . . ?
H11A C11 H11B 108.0 . . ?
C13 C12 C17 119.5(6) . . ?
C13 C12 S2 120.6(5) . . ?
C17 C12 S2 119.8(5) . . ?
C12 C13 C14 119.1(7) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 H13 120.4 . . ?
C15 C14 C13 122.8(7) . . ?
C15 C14 H14 118.6 . . ?
C13 C14 H14 118.6 . . ?
C14 C15 C16 115.8(7) . . ?
C14 C15 C18 120.8(9) . . ?
C16 C15 C18 123.4(9) . . ?
C15 C16 C17 123.5(7) . . ?
C15 C16 H16 118.3 . . ?
C17 C16 H16 118.3 . . ?
C12 C17 C16 119.3(7) . . ?
C12 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O9 C19 O10 127.1(4) . . ?
O9 C19 C20 119.1(4) . . ?
O10 C19 C20 113.8(4) . . ?
N3 C20 C19 115.0(4) . . ?
N3 C20 H20A 108.5 . . ?
C19 C20 H20A 108.5 . . ?
N3 C20 H20B 108.5 . . ?
C19 C20 H20B 108.5 . . ?
H20A C20 H20B 107.5 . . ?
C26 C21 C22 117.7(5) . . ?
C26 C21 S3 121.7(4) . . ?
C22 C21 S3 120.6(4) . . ?
C21 C22 C23 120.5(5) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C24 C23 C22 122.7(5) . . ?
C24 C23 H23 118.6 . . ?
C22 C23 H23 118.6 . . ?
C23 C24 C25 116.4(5) . . ?
C23 C24 C27 122.2(5) . . ?
C25 C24 C27 121.3(5) . . ?
C24 C25 C26 122.1(6) . . ?
C24 C25 H25 118.9 . . ?
C26 C25 H25 118.9 . . ?
C21 C26 C25 120.4(5) . . ?
C21 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N4 C28 C29 123.9(5) . . ?
N4 C28 H28 118.1 . . ?
C29 C28 H28 118.1 . . ?
C30 C29 C28 118.0(6) . . ?
C30 C29 H29 121.0 . . ?
C28 C29 H29 121.0 . . ?
C29 C30 C31 119.4(5) . . ?
C29 C30 H30 120.3 . . ?
C31 C30 H30 120.3 . . ?
C30 C31 C32 120.9(5) . . ?
C30 C31 H31 119.5 . . ?
C32 C31 H31 119.5 . . ?
N4 C32 C31 119.3(5) . . ?
N4 C32 C33 116.8(4) . . ?
C31 C32 C33 123.9(5) . . ?
N5 C33 C34 120.8(5) . . ?
N5 C33 C32 116.9(4) . . ?
C34 C33 C32 122.3(5) . . ?
C35 C34 C33 119.5(5) . . ?
C35 C34 H34 120.2 . . ?
C33 C34 H34 120.2 . . ?
C36 C35 C34 120.2(5) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C35 C36 C37 116.9(5) . . ?
C35 C36 H36 121.6 . . ?
C37 C36 H36 121.6 . . ?
N5 C37 C36 123.7(5) . . ?
N5 C37 H37 118.1 . . ?
C36 C37 H37 118.1 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N6 C42 1.334(6) . ?
N6 C38 1.342(5) . ?
C38 C39 1.382(6) . ?
C38 C38 1.492(8) 3_665 ?
C39 C40 1.377(6) . ?
C39 H39 0.9300 . ?
C40 C41 1.349(7) . ?
C40 H40 0.9300 . ?
C41 C42 1.374(7) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
Sm1 O10 2.361(3) 3_755 ?
Sm1 O1 2.365(3) . ?
Sm1 O9 2.379(3) . ?
Sm1 O5 2.402(3) . ?
Sm1 O6 2.407(3) 3_755 ?
Sm1 O13 2.501(4) . ?
Sm1 N5 2.602(3) . ?
Sm1 N4 2.610(4) . ?
S1 O4 1.429(4) . ?
S1 O3 1.430(4) . ?
S1 N1 1.612(5) . ?
S1 C3 1.761(6) . ?
S2 O7 1.429(3) . ?
S2 O8 1.437(3) . ?
S2 N2 1.616(4) . ?
S2 C12 1.751(6) . ?
S3 O11 1.432(3) . ?
S3 O12 1.438(3) . ?
S3 N3 1.592(4) . ?
S3 C21 1.749(4) . ?
O1 C1 1.253(5) . ?
O2 C1 1.245(5) . ?
O5 C10 1.233(5) . ?
O6 C10 1.249(5) . ?
O6 Sm1 2.406(3) 3_755 ?
O9 C19 1.238(4) . ?
O10 C19 1.250(5) . ?
O10 Sm1 2.362(3) 3_755 ?
O13 H1W 0.78(6) . ?
O13 H2W 0.72(5) . ?
N1 C2 1.452(6) . ?
N1 H1' 0.79(4) . ?
N2 C11 1.458(6) . ?
N2 H2' 0.78(3) . ?
N3 C20 1.456(5) . ?
N3 H3' 0.81(3) . ?
N4 C28 1.336(6) . ?
N4 C32 1.343(5) . ?
N5 C37 1.321(6) . ?
N5 C33 1.347(5) . ?
C1 C2 1.513(6) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.361(7) . ?
C3 C8 1.361(7) . ?
C4 C5 1.383(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.365(8) . ?
C5 H5 0.9300 . ?
C6 C7 1.372(9) . ?
C6 C9 1.551(9) . ?
C7 C8 1.370(9) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.517(6) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.345(7) . ?
C12 C17 1.364(7) . ?
C13 C14 1.404(9) . ?
C13 H13 0.9300 . ?
C14 C15 1.350(9) . ?
C14 H14 0.9300 . ?
C15 C16 1.352(10) . ?
C15 C18 1.517(9) . ?
C16 C17 1.375(9) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.522(5) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C26 1.341(6) . ?
C21 C22 1.360(6) . ?
C22 C23 1.361(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.337(7) . ?
C23 H23 0.9300 . ?
C24 C25 1.344(7) . ?
C24 C27 1.499(7) . ?
C25 C26 1.380(7) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C29 1.369(6) . ?
C28 H28 0.9300 . ?
C29 C30 1.350(8) . ?
C29 H29 0.9300 . ?
C30 C31 1.359(8) . ?
C30 H30 0.9300 . ?
C31 C32 1.392(6) . ?
C31 H31 0.9300 . ?
C32 C33 1.460(6) . ?
C33 C34 1.385(6) . ?
C34 C35 1.373(7) . ?
C34 H34 0.9300 . ?
C35 C36 1.370(7) . ?
C35 H35 0.9300 . ?
C36 C37 1.395(7) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
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
N3 H3' N6 0.81(3) 2.34(3) 3.145(6) 169(3) 4_666
N2 H2' O2 0.78(3) 2.23(4) 2.965(5) 160(4) 3_755
N1 H1' O8 0.79(4) 2.33(5) 3.109(6) 170(5) 3_755
O13 H2W O12 0.72(5) 2.15(5) 2.869(5) 174(5) .
O13 H1W O2 0.78(6) 1.93(6) 2.675(5) 158(6) .
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C42 N6 C38 C39 3.6(7) . . . . ?
C42 N6 C38 C38 -178.5(5) . . . 3_665 ?
N6 C38 C39 C40 -3.7(8) . . . . ?
C38 C38 C39 C40 178.5(5) 3_665 . . . ?
C38 C39 C40 C41 1.9(8) . . . . ?
C39 C40 C41 C42 -0.2(9) . . . . ?
C38 N6 C42 C41 -1.9(9) . . . . ?
C40 C41 C42 N6 0.2(10) . . . . ?
O10 Sm1 O1 C1 -116.3(4) 3_755 . . . ?
O9 Sm1 O1 C1 14.5(5) . . . . ?
O5 Sm1 O1 C1 -166.0(4) . . . . ?
O6 Sm1 O1 C1 -36.7(4) 3_755 . . . ?
O13 Sm1 O1 C1 42.0(4) . . . . ?
N5 Sm1 O1 C1 159.3(4) . . . . ?
N4 Sm1 O1 C1 107.8(4) . . . . ?
O10 Sm1 O5 C10 60.5(3) 3_755 . . . ?
O1 Sm1 O5 C10 111.8(4) . . . . ?
O9 Sm1 O5 C10 -68.5(4) . . . . ?
O6 Sm1 O5 C10 -2.1(4) 3_755 . . . ?
O13 Sm1 O5 C10 -114.2(4) . . . . ?
N5 Sm1 O5 C10 146.0(4) . . . . ?
N4 Sm1 O5 C10 -149.6(4) . . . . ?
O10 Sm1 O9 C19 33.7(5) 3_755 . . . ?
O1 Sm1 O9 C19 -84.5(5) . . . . ?
O5 Sm1 O9 C19 95.9(5) . . . . ?
O6 Sm1 O9 C19 -32.7(4) 3_755 . . . ?
O13 Sm1 O9 C19 -111.8(5) . . . . ?
N5 Sm1 O9 C19 147.6(4) . . . . ?
N4 Sm1 O9 C19 172.8(5) . . . . ?
O4 S1 N1 C2 -174.4(4) . . . . ?
O3 S1 N1 C2 -44.2(5) . . . . ?
C3 S1 N1 C2 70.9(5) . . . . ?
O7 S2 N2 C11 -48.5(4) . . . . ?
O8 S2 N2 C11 -178.1(4) . . . . ?
C12 S2 N2 C11 66.8(4) . . . . ?
O11 S3 N3 C20 173.1(3) . . . . ?
O12 S3 N3 C20 43.8(4) . . . . ?
C21 S3 N3 C20 -70.7(4) . . . . ?
O10 Sm1 N4 C28 147.2(3) 3_755 . . . ?
O1 Sm1 N4 C28 -121.3(3) . . . . ?
O9 Sm1 N4 C28 21.0(3) . . . . ?
O5 Sm1 N4 C28 102.4(3) . . . . ?
O6 Sm1 N4 C28 -26.2(4) 3_755 . . . ?
O13 Sm1 N4 C28 -55.4(3) . . . . ?
N5 Sm1 N4 C28 -178.6(4) . . . . ?
O10 Sm1 N4 C32 -29.6(4) 3_755 . . . ?
O1 Sm1 N4 C32 61.9(3) . . . . ?
O9 Sm1 N4 C32 -155.7(3) . . . . ?
O5 Sm1 N4 C32 -74.3(3) . . . . ?
O6 Sm1 N4 C32 157.1(3) 3_755 . . . ?
O13 Sm1 N4 C32 127.9(3) . . . . ?
N5 Sm1 N4 C32 4.7(3) . . . . ?
O10 Sm1 N5 C37 -26.2(3) 3_755 . . . ?
O1 Sm1 N5 C37 55.0(3) . . . . ?
O9 Sm1 N5 C37 -155.0(3) . . . . ?
O5 Sm1 N5 C37 -101.6(4) . . . . ?
O6 Sm1 N5 C37 25.5(4) 3_755 . . . ?
O13 Sm1 N5 C37 119.0(4) . . . . ?
N4 Sm1 N5 C37 176.7(4) . . . . ?
O10 Sm1 N5 C33 153.9(3) 3_755 . . . ?
O1 Sm1 N5 C33 -124.9(3) . . . . ?
O9 Sm1 N5 C33 25.1(4) . . . . ?
O5 Sm1 N5 C33 78.5(3) . . . . ?
O6 Sm1 N5 C33 -154.5(3) 3_755 . . . ?
O13 Sm1 N5 C33 -61.0(3) . . . . ?
N4 Sm1 N5 C33 -3.3(3) . . . . ?
Sm1 O1 C1 O2 -36.2(7) . . . . ?
Sm1 O1 C1 C2 143.5(3) . . . . ?
S1 N1 C2 C1 -109.8(5) . . . . ?
O2 C1 C2 N1 3.0(6) . . . . ?
O1 C1 C2 N1 -176.6(4) . . . . ?
O4 S1 C3 C4 140.5(5) . . . . ?
O3 S1 C3 C4 9.0(6) . . . . ?
N1 S1 C3 C4 -105.9(5) . . . . ?
O4 S1 C3 C8 -41.3(6) . . . . ?
O3 S1 C3 C8 -172.8(5) . . . . ?
N1 S1 C3 C8 72.3(6) . . . . ?
C8 C3 C4 C5 2.0(9) . . . . ?
S1 C3 C4 C5 -179.8(5) . . . . ?
C3 C4 C5 C6 -1.7(10) . . . . ?
C4 C5 C6 C7 0.5(12) . . . . ?
C4 C5 C6 C9 -178.4(8) . . . . ?
C5 C6 C7 C8 0.3(14) . . . . ?
C9 C6 C7 C8 179.1(9) . . . . ?
C4 C3 C8 C7 -1.2(11) . . . . ?
S1 C3 C8 C7 -179.5(6) . . . . ?
C6 C7 C8 C3 0.1(14) . . . . ?
Sm1 O5 C10 O6 17.4(6) . . . . ?
Sm1 O5 C10 C11 -162.3(3) . . . . ?
Sm1 O6 C10 O5 -41.6(10) 3_755 . . . ?
Sm1 O6 C10 C11 138.1(6) 3_755 . . . ?
S2 N2 C11 C10 -177.6(3) . . . . ?
O5 C10 C11 N2 -143.8(4) . . . . ?
O6 C10 C11 N2 36.5(6) . . . . ?
O7 S2 C12 C13 10.9(6) . . . . ?
O8 S2 C12 C13 142.3(5) . . . . ?
N2 S2 C12 C13 -104.2(5) . . . . ?
O7 S2 C12 C17 -172.2(5) . . . . ?
O8 S2 C12 C17 -40.8(5) . . . . ?
N2 S2 C12 C17 72.7(5) . . . . ?
C17 C12 C13 C14 1.4(11) . . . . ?
S2 C12 C13 C14 178.4(6) . . . . ?
C12 C13 C14 C15 1.1(14) . . . . ?
C13 C14 C15 C16 -3.2(14) . . . . ?
C13 C14 C15 C18 179.2(8) . . . . ?
C14 C15 C16 C17 3.1(13) . . . . ?
C18 C15 C16 C17 -179.4(7) . . . . ?
C13 C12 C17 C16 -1.6(10) . . . . ?
S2 C12 C17 C16 -178.5(5) . . . . ?
C15 C16 C17 C12 -0.8(12) . . . . ?
Sm1 O9 C19 O10 -23.3(8) . . . . ?
Sm1 O9 C19 C20 156.6(3) . . . . ?
Sm1 O10 C19 O9 -7.5(8) 3_755 . . . ?
Sm1 O10 C19 C20 172.6(3) 3_755 . . . ?
S3 N3 C20 C19 -90.7(4) . . . . ?
O9 C19 C20 N3 -10.4(6) . . . . ?
O10 C19 C20 N3 169.4(4) . . . . ?
O11 S3 C21 C26 -148.3(5) . . . . ?
O12 S3 C21 C26 -17.6(6) . . . . ?
N3 S3 C21 C26 96.7(6) . . . . ?
O11 S3 C21 C22 33.5(5) . . . . ?
O12 S3 C21 C22 164.2(5) . . . . ?
N3 S3 C21 C22 -81.5(5) . . . . ?
C26 C21 C22 C23 0.7(10) . . . . ?
S3 C21 C22 C23 179.0(6) . . . . ?
C21 C22 C23 C24 2.1(12) . . . . ?
C22 C23 C24 C25 -3.6(12) . . . . ?
C22 C23 C24 C27 178.9(7) . . . . ?
C23 C24 C25 C26 2.6(13) . . . . ?
C27 C24 C25 C26 -179.9(8) . . . . ?
C22 C21 C26 C25 -1.7(11) . . . . ?
S3 C21 C26 C25 -179.9(6) . . . . ?
C24 C25 C26 C21 0.0(14) . . . . ?
C32 N4 C28 C29 0.0(7) . . . . ?
Sm1 N4 C28 C29 -176.9(4) . . . . ?
N4 C28 C29 C30 0.2(8) . . . . ?
C28 C29 C30 C31 0.0(9) . . . . ?
C29 C30 C31 C32 -0.4(9) . . . . ?
C28 N4 C32 C31 -0.3(6) . . . . ?
Sm1 N4 C32 C31 176.4(3) . . . . ?
C28 N4 C32 C33 177.5(4) . . . . ?
Sm1 N4 C32 C33 -5.7(5) . . . . ?
C30 C31 C32 N4 0.5(8) . . . . ?
C30 C31 C32 C33 -177.2(5) . . . . ?
C37 N5 C33 C34 0.1(7) . . . . ?
Sm1 N5 C33 C34 -180.0(3) . . . . ?
C37 N5 C33 C32 -178.0(4) . . . . ?
Sm1 N5 C33 C32 1.9(5) . . . . ?
N4 C32 C33 N5 2.4(6) . . . . ?
C31 C32 C33 N5 -179.8(4) . . . . ?
N4 C32 C33 C34 -175.7(4) . . . . ?
C31 C32 C33 C34 2.1(7) . . . . ?
N5 C33 C34 C35 -0.1(8) . . . . ?
C32 C33 C34 C35 178.0(5) . . . . ?
C33 C34 C35 C36 0.6(9) . . . . ?
C34 C35 C36 C37 -1.0(9) . . . . ?
C33 N5 C37 C36 -0.6(8) . . . . ?
Sm1 N5 C37 C36 179.4(4) . . . . ?
C35 C36 C37 N5 1.1(9) . . . . ?
