#------------------------------------------------------------------------------
#$Date: 2018-09-26 06:29:44 +0300 (Wed, 26 Sep 2018) $
#$Revision: 211175 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/24/8102465.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_8102465
loop_
_publ_author_name
'Gui-Lin Wen'
'Xia Bao'
_publ_section_title
;
 Crystal structure of
 (1,10-phenanthroline)-tri(benzenesulfonylglycinato)samarium(III) ---
 water (1:0.25), Sm(C12H8N2)(C8H8NO4S)3.·.0.25H2O
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              475
_journal_volume                  224
_journal_year                    2009
_chemical_formula_sum            'C36 H32.5 N5 O12.25 S3 Sm'
_chemical_formula_weight         977.70
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.3310(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   28.1460(18)
_cell_length_b                   14.9274(11)
_cell_length_c                   19.5665(11)
_cell_measurement_reflns_used    7239
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      2.50
_cell_volume                     7928.3(9)
_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  0.0166
_diffrn_reflns_av_sigmaI/netI    0.0158
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            34804
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.50
_exptl_absorpt_coefficient_mu    1.708
_exptl_absorpt_correction_T_max  0.7050
_exptl_absorpt_correction_T_min  0.5340
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3932
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_refine_diff_density_max         2.035
_refine_diff_density_min         -1.043
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         9110
_refine_ls_number_restraints     96
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0336
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0457P)²+24.1169P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0870
_refine_ls_wR_factor_ref         0.0903
_reflns_number_gt                8155
_reflns_number_total             9110
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2647.cff
_cod_data_source_block           a
_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      C2/c
_cod_original_formula_sum        'C36 H32.50 N5 O12.25 S3 Sm'
_cod_database_code               8102465
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.005826(5) 1.021410(10) 0.611730(7) 0.02926(6) Uani 1 1 d . . .
S1 S -0.17522(3) 0.87102(7) 0.55840(5) 0.0518(2) Uani 1 1 d . . .
S2 S -0.05175(4) 0.61809(7) 0.56692(9) 0.0774(4) Uani 1 1 d . . .
S3 S 0.21469(4) 0.83961(8) 0.66268(7) 0.0675(3) Uani 1 1 d . . .
O1 O -0.05001(8) 1.00709(17) 0.68346(12) 0.0394(5) Uani 1 1 d . . .
O2 O -0.05765(9) 0.95214(19) 0.78558(11) 0.0482(6) Uani 1 1 d . . .
O3 O -0.17421(11) 0.8916(3) 0.48757(14) 0.0763(10) Uani 1 1 d . . .
O4 O -0.17023(13) 0.7797(2) 0.5800(2) 0.0845(10) Uani 1 1 d . . .
O5 O -0.02475(10) 0.86774(16) 0.59198(13) 0.0482(6) Uani 1 1 d . . .
O6 O -0.01500(9) 0.89471(18) 0.48622(14) 0.0524(6) Uani 1 1 d . . .
O7 O -0.05701(18) 0.5689(3) 0.5030(3) 0.142(2) Uani 1 1 d . . .
O8 O -0.07075(17) 0.5814(3) 0.6210(3) 0.140(2) Uani 1 1 d . . .
O9 O 0.07792(9) 0.96234(19) 0.58318(12) 0.0475(6) Uani 1 1 d . . .
O10 O 0.07695(8) 0.96226(16) 0.46828(11) 0.0380(5) Uani 1 1 d . . .
O11 O 0.21501(13) 0.8157(3) 0.7333(2) 0.1006(14) Uani 1 1 d . . .
O12 O 0.22728(14) 0.7741(3) 0.6184(3) 0.1034(14) Uani 1 1 d . . .
N1 N -0.13397(12) 0.9320(3) 0.60949(15) 0.0658(11) Uani 1 1 d . . .
H1N H -0.1173 0.9581 0.5909 0.099 Uiso 1 1 d R . .
N2 N -0.07838(12) 0.7130(2) 0.5473(2) 0.0561(8) Uani 1 1 d . . .
H2N H -0.0965 0.7245 0.5629 0.084 Uiso 1 1 d R . .
N3 N 0.16005(11) 0.8738(3) 0.62479(17) 0.0581(9) Uani 1 1 d . . .
H3N H 0.1467 0.8841 0.6488 0.087 Uiso 1 1 d R . .
N4 N 0.07469(12) 1.1410(2) 0.67169(17) 0.0569(8) Uani 1 1 d . . .
N5 N -0.02280(13) 1.1824(2) 0.63972(16) 0.0507(7) Uani 1 1 d . . .
C1 C -0.07041(11) 0.9612(2) 0.72001(16) 0.0386(7) Uani 1 1 d . . .
C2 C -0.11616(18) 0.9082(5) 0.6836(2) 0.090(2) Uani 1 1 d . . .
H2A H -0.1086 0.8447 0.6875 0.108 Uiso 1 1 calc R . .
H2B H -0.1418 0.9196 0.7072 0.108 Uiso 1 1 calc R . .
C3 C -0.23091(13) 0.9094(3) 0.57246(19) 0.0521(9) Uani 1 1 d . . .
C4 C -0.2390(2) 0.9989(4) 0.5806(3) 0.0728(13) Uani 1 1 d . . .
H4 H -0.2139 1.0404 0.5832 0.087 Uiso 1 1 calc R . .
C5 C -0.2859(3) 1.0271(5) 0.5850(4) 0.102(2) Uani 1 1 d . . .
H5 H -0.2924 1.0878 0.5887 0.123 Uiso 1 1 calc R . .
C6 C -0.3210(3) 0.9666(6) 0.5837(4) 0.106(2) Uani 1 1 d . . .
H6 H -0.3513 0.9858 0.5889 0.128 Uiso 1 1 calc R . .
C7 C -0.31384(19) 0.8791(6) 0.5752(3) 0.100(2) Uani 1 1 d . . .
H7 H -0.3394 0.8388 0.5729 0.120 Uiso 1 1 calc R . .
C8 C -0.26818(16) 0.8482(4) 0.5697(2) 0.0725(13) Uani 1 1 d . . .
H8 H -0.2629 0.7874 0.5643 0.087 Uiso 1 1 calc R . .
C9 C -0.03208(11) 0.8490(2) 0.52807(17) 0.0374(6) Uani 1 1 d . . .
C10 C -0.06576(14) 0.7722(2) 0.49689(19) 0.0478(8) Uani 1 1 d . . .
H10A H -0.0960 0.7968 0.4667 0.057 Uiso 1 1 calc R . .
H10B H -0.0501 0.7373 0.4671 0.057 Uiso 1 1 calc R . .
C11 C 0.0107(3) 0.6395(5) 0.5974(5) 0.1118(11) Uani 1 1 d U . .
C12 C 0.0409(3) 0.6301(5) 0.5536(4) 0.1132(11) Uani 1 1 d U . .
H12 H 0.0277 0.6104 0.5074 0.136 Uiso 1 1 calc R . .
C13 C 0.0906(3) 0.6492(5) 0.5764(5) 0.1161(11) Uani 1 1 d U . .
H4N H 0.1111 0.6454 0.5462 0.139 Uiso 1 1 calc R . .
C14 C 0.1075(3) 0.6736(5) 0.6445(5) 0.1177(11) Uani 1 1 d U . .
H14 H 0.1412 0.6838 0.6605 0.141 Uiso 1 1 calc R . .
C15 C 0.0833(3) 0.6841(5) 0.6889(5) 0.1185(11) Uani 1 1 d U . .
H15 H 0.0985 0.7027 0.7349 0.142 Uiso 1 1 calc R . .
C16 C 0.0284(3) 0.6658(5) 0.6656(5) 0.1158(11) Uani 1 1 d U . .
H16 H 0.0082 0.6723 0.6960 0.139 Uiso 1 1 calc R . .
C17 C 0.09554(11) 0.9450(2) 0.53290(15) 0.0355(6) Uani 1 1 d . . .
C18 C 0.14478(13) 0.8976(3) 0.55057(18) 0.0544(10) Uani 1 1 d . . .
H18A H 0.1423 0.8438 0.5220 0.065 Uiso 1 1 calc R . .
H18B H 0.1693 0.9363 0.5394 0.065 Uiso 1 1 calc R . .
C19 C 0.2537(2) 0.9316(6) 0.6640(4) 0.1076(11) Uani 1 1 d U . .
C20 C 0.2795(2) 0.9403(6) 0.6139(4) 0.1094(11) Uani 1 1 d U . .
H20 H 0.2774 0.8960 0.5798 0.131 Uiso 1 1 calc R . .
C21 C 0.3087(3) 1.0151(5) 0.6141(4) 0.1123(11) Uani 1 1 d U . .
H21 H 0.3268 1.0215 0.5810 0.135 Uiso 1 1 calc R . .
C22 C 0.3101(2) 1.0784(6) 0.6642(4) 0.1143(11) Uani 1 1 d U . .
H22 H 0.3278 1.1307 0.6628 0.137 Uiso 1 1 calc R . .
C23 C 0.2865(2) 1.0689(6) 0.7171(4) 0.1140(11) Uani 1 1 d U . .
H23 H 0.2898 1.1124 0.7521 0.137 Uiso 1 1 calc R . .
C24 C 0.2576(3) 0.9932(5) 0.7175(4) 0.1108(11) Uani 1 1 d U . .
H24 H 0.2415 0.9846 0.7528 0.133 Uiso 1 1 calc R . .
C25 C 0.12225(17) 1.1211(4) 0.6890(3) 0.0816(15) Uani 1 1 d . . .
H25 H 0.1315 1.0616 0.6868 0.098 Uiso 1 1 calc R . .
C26 C 0.1592(2) 1.1862(6) 0.7105(4) 0.112(2) Uani 1 1 d . . .
H26 H 0.1923 1.1697 0.7227 0.135 Uiso 1 1 calc R . .
C27 C 0.1463(3) 1.2729(5) 0.7133(3) 0.110(2) Uani 1 1 d . . .
H27 H 0.1706 1.3165 0.7271 0.133 Uiso 1 1 calc R . .
C28 C 0.0968(2) 1.2976(4) 0.6956(3) 0.0819(16) Uani 1 1 d . . .
C29 C 0.0809(3) 1.3873(4) 0.6961(3) 0.110(3) Uani 1 1 d . . .
H29 H 0.1042 1.4327 0.7092 0.132 Uiso 1 1 calc R . .
C30 C 0.0334(4) 1.4078(4) 0.6784(3) 0.109(3) Uani 1 1 d . . .
H30 H 0.0241 1.4676 0.6786 0.131 Uiso 1 1 calc R . .
C31 C -0.0040(3) 1.3403(3) 0.6590(2) 0.0788(16) Uani 1 1 d . . .
C32 C -0.0550(3) 1.3581(3) 0.6422(3) 0.097(2) Uani 1 1 d . . .
H32 H -0.0662 1.4169 0.6414 0.116 Uiso 1 1 calc R . .
C33 C -0.0874(2) 1.2904(3) 0.6273(3) 0.0806(15) Uani 1 1 d . . .
H33 H -0.1210 1.3015 0.6177 0.097 Uiso 1 1 calc R . .
C34 C -0.07010(18) 1.2029(3) 0.6263(2) 0.0618(10) Uani 1 1 d . . .
H34 H -0.0930 1.1566 0.6158 0.074 Uiso 1 1 calc R . .
C35 C 0.01047(18) 1.2501(2) 0.65753(18) 0.0562(10) Uani 1 1 d . . .
C36 C 0.06187(18) 1.2279(3) 0.67563(19) 0.0587(10) Uani 1 1 d . . .
O13 O 0.2053(8) 0.7786(17) 0.4560(14) 0.159(10) Uani 0.25 1 d P . .
H1W H 0.2118 0.7694 0.4995 0.238 Uiso 0.25 1 d PR . .
H2W H 0.1867 0.7400 0.4334 0.238 Uiso 0.25 1 d PR . .
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
O6 Sm1 O1 139.33(9) 5_576 . ?
O6 Sm1 O2 137.78(9) 5_576 2_556 ?
O1 Sm1 O2 79.41(8) . 2_556 ?
O6 Sm1 O9 74.11(9) 5_576 . ?
O1 Sm1 O9 146.37(8) . . ?
O2 Sm1 O9 70.82(8) 2_556 . ?
O6 Sm1 O5 118.62(9) 5_576 . ?
O1 Sm1 O5 75.46(9) . . ?
O2 Sm1 O5 80.66(9) 2_556 . ?
O9 Sm1 O5 84.42(9) . . ?
O6 Sm1 O10 73.63(8) 5_576 5_576 ?
O1 Sm1 O10 73.80(7) . 5_576 ?
O2 Sm1 O10 147.96(8) 2_556 5_576 ?
O9 Sm1 O10 127.21(8) . 5_576 ?
O5 Sm1 O10 75.93(8) . 5_576 ?
O6 Sm1 N5 77.89(10) 5_576 . ?
O1 Sm1 N5 70.94(9) . . ?
O2 Sm1 N5 111.88(9) 2_556 . ?
O9 Sm1 N5 134.72(10) . . ?
O5 Sm1 N5 140.68(10) . . ?
O10 Sm1 N5 75.59(9) 5_576 . ?
O6 Sm1 N4 77.25(10) 5_576 . ?
O1 Sm1 N4 108.50(10) . . ?
O2 Sm1 N4 73.04(10) 2_556 . ?
O9 Sm1 N4 77.79(11) . . ?
O5 Sm1 N4 151.88(10) . . ?
O10 Sm1 N4 132.18(10) 5_576 . ?
N5 Sm1 N4 61.66(11) . . ?
O4 S1 O3 118.0(2) . . ?
O4 S1 N1 111.2(2) . . ?
O3 S1 N1 106.66(18) . . ?
O4 S1 C3 106.7(2) . . ?
O3 S1 C3 109.23(19) . . ?
N1 S1 C3 104.3(2) . . ?
O8 S2 O7 119.0(4) . . ?
O8 S2 N2 106.0(2) . . ?
O7 S2 N2 108.2(3) . . ?
O8 S2 C11 111.3(4) . . ?
O7 S2 C11 105.0(4) . . ?
N2 S2 C11 106.7(3) . . ?
O12 S3 O11 118.9(3) . . ?
O12 S3 N3 107.6(2) . . ?
O11 S3 N3 106.7(2) . . ?
O12 S3 C19 107.0(3) . . ?
O11 S3 C19 109.8(3) . . ?
N3 S3 C19 106.1(3) . . ?
C1 O1 Sm1 150.7(2) . . ?
C1 O2 Sm1 140.1(2) . 2_556 ?
C9 O5 Sm1 109.1(2) . . ?
C9 O6 Sm1 164.0(2) . 5_576 ?
C17 O9 Sm1 142.9(2) . . ?
C17 O10 Sm1 137.16(19) . 5_576 ?
C2 N1 S1 119.2(3) . . ?
C2 N1 H1N 120.3 . . ?
S1 N1 H1N 115.0 . . ?
C10 N2 S2 121.6(3) . . ?
C10 N2 H2N 120.2 . . ?
S2 N2 H2N 118.2 . . ?
C18 N3 S3 122.4(3) . . ?
C18 N3 H3N 123.9 . . ?
S3 N3 H3N 112.5 . . ?
C25 N4 C36 117.8(4) . . ?
C25 N4 Sm1 122.0(3) . . ?
C36 N4 Sm1 119.5(3) . . ?
C34 N5 C35 117.9(4) . . ?
C34 N5 Sm1 121.1(3) . . ?
C35 N5 Sm1 120.2(3) . . ?
O1 C1 O2 127.2(3) . . ?
O1 C1 C2 118.9(3) . . ?
O2 C1 C2 113.9(3) . . ?
N1 C2 C1 111.6(3) . . ?
N1 C2 H2A 109.3 . . ?
C1 C2 H2A 109.3 . . ?
N1 C2 H2B 109.3 . . ?
C1 C2 H2B 109.3 . . ?
H2A C2 H2B 108.0 . . ?
C4 C3 C8 120.1(4) . . ?
C4 C3 S1 121.1(3) . . ?
C8 C3 S1 118.6(4) . . ?
C3 C4 C5 118.9(5) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C6 C5 C4 119.9(6) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C5 C6 C7 121.8(6) . . ?
C5 C6 H6 119.1 . . ?
C7 C6 H6 119.1 . . ?
C6 C7 C8 120.3(6) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 H7 119.9 . . ?
C3 C8 C7 119.0(6) . . ?
C3 C8 H8 120.5 . . ?
C7 C8 H8 120.5 . . ?
O5 C9 O6 122.9(3) . . ?
O5 C9 C10 119.7(3) . . ?
O6 C9 C10 117.2(3) . . ?
N2 C10 C9 115.6(3) . . ?
N2 C10 H10A 108.4 . . ?
C9 C10 H10A 108.4 . . ?
N2 C10 H10B 108.4 . . ?
C9 C10 H10B 108.4 . . ?
H10A C10 H10B 107.4 . . ?
C16 C11 C12 121.4(8) . . ?
C16 C11 S2 118.1(7) . . ?
C12 C11 S2 120.6(7) . . ?
C11 C12 C13 121.5(8) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 H12 119.3 . . ?
C14 C13 C12 116.1(8) . . ?
C14 C13 H4N 122.0 . . ?
C12 C13 H4N 122.0 . . ?
C15 C14 C13 127.6(9) . . ?
C15 C14 H14 116.2 . . ?
C13 C14 H14 116.2 . . ?
C14 C15 C16 117.9(9) . . ?
C14 C15 H15 121.0 . . ?
C16 C15 H15 121.0 . . ?
C11 C16 C15 115.5(8) . . ?
C11 C16 H16 122.3 . . ?
C15 C16 H16 122.3 . . ?
O9 C17 O10 127.3(3) . . ?
O9 C17 C18 116.8(3) . . ?
O10 C17 C18 115.9(3) . . ?
N3 C18 C17 110.8(3) . . ?
N3 C18 H18A 109.5 . . ?
C17 C18 H18A 109.5 . . ?
N3 C18 H18B 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 108.1 . . ?
C20 C19 C24 122.0(7) . . ?
C20 C19 S3 120.7(6) . . ?
C24 C19 S3 117.3(6) . . ?
C19 C20 C21 120.0(8) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C22 C21 C20 117.9(8) . . ?
C22 C21 H21 121.0 . . ?
C20 C21 H21 121.0 . . ?
C21 C22 C23 123.0(7) . . ?
C21 C22 H22 118.5 . . ?
C23 C22 H22 118.5 . . ?
C22 C23 C24 119.1(8) . . ?
C22 C23 H23 120.5 . . ?
C24 C23 H23 120.5 . . ?
C19 C24 C23 117.9(8) . . ?
C19 C24 H24 121.1 . . ?
C23 C24 H24 121.1 . . ?
N4 C25 C26 122.7(6) . . ?
N4 C25 H25 118.7 . . ?
C26 C25 H25 118.7 . . ?
C27 C26 C25 119.3(6) . . ?
C27 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
C26 C27 C28 120.3(5) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C27 C28 C29 123.1(6) . . ?
C27 C28 C36 116.9(6) . . ?
C29 C28 C36 120.0(6) . . ?
C30 C29 C28 121.1(6) . . ?
C30 C29 H29 119.4 . . ?
C28 C29 H29 119.4 . . ?
C29 C30 C31 121.7(6) . . ?
C29 C30 H30 119.1 . . ?
C31 C30 H30 119.1 . . ?
C35 C31 C32 117.2(5) . . ?
C35 C31 C30 118.7(6) . . ?
C32 C31 C30 124.0(6) . . ?
C33 C32 C31 119.9(5) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C32 C33 C34 119.3(6) . . ?
C32 C33 H33 120.3 . . ?
C34 C33 H33 120.3 . . ?
N5 C34 C33 123.3(5) . . ?
N5 C34 H34 118.3 . . ?
C33 C34 H34 118.3 . . ?
N5 C35 C31 122.2(5) . . ?
N5 C35 C36 118.3(3) . . ?
C31 C35 C36 119.6(4) . . ?
N4 C36 C28 122.9(5) . . ?
N4 C36 C35 118.3(3) . . ?
C28 C36 C35 118.8(5) . . ?
H1W O13 H2W 111.8 . . ?
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
Sm1 O6 2.360(2) 5_576 ?
Sm1 O1 2.377(2) . ?
Sm1 O2 2.384(2) 2_556 ?
Sm1 O9 2.410(2) . ?
Sm1 O5 2.445(2) . ?
Sm1 O10 2.451(2) 5_576 ?
Sm1 N5 2.638(3) . ?
Sm1 N4 2.668(3) . ?
S1 O4 1.424(4) . ?
S1 O3 1.427(3) . ?
S1 N1 1.601(3) . ?
S1 C3 1.757(4) . ?
S2 O8 1.415(5) . ?
S2 O7 1.424(5) . ?
S2 N2 1.602(3) . ?
S2 C11 1.729(7) . ?
S3 O12 1.413(5) . ?
S3 O11 1.424(4) . ?
S3 N3 1.604(3) . ?
S3 C19 1.754(7) . ?
O1 C1 1.236(4) . ?
O2 C1 1.245(4) . ?
O2 Sm1 2.384(2) 2_556 ?
O5 C9 1.244(4) . ?
O6 C9 1.255(4) . ?
O6 Sm1 2.360(2) 5_576 ?
O9 C17 1.241(4) . ?
O10 C17 1.261(3) . ?
O10 Sm1 2.451(2) 5_576 ?
N1 C2 1.448(5) . ?
N1 H1N 0.7718 . ?
N2 C10 1.437(5) . ?
N2 H2N 0.6816 . ?
N3 C18 1.445(4) . ?
N3 H3N 0.6928 . ?
N4 C25 1.325(6) . ?
N4 C36 1.354(6) . ?
N5 C34 1.323(5) . ?
N5 C35 1.359(5) . ?
C1 C2 1.519(5) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.372(7) . ?
C3 C8 1.381(6) . ?
C4 C5 1.411(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.334(10) . ?
C5 H5 0.9300 . ?
C6 C7 1.339(10) . ?
C6 H6 0.9300 . ?
C7 C8 1.396(8) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C10 1.510(5) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C16 1.352(10) . ?
C11 C12 1.366(10) . ?
C12 C13 1.380(9) . ?
C12 H12 0.9300 . ?
C13 C14 1.342(10) . ?
C13 H4N 0.9300 . ?
C14 C15 1.247(10) . ?
C14 H14 0.9300 . ?
C15 C16 1.516(10) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C18 1.513(4) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.371(10) . ?
C19 C24 1.376(11) . ?
C20 C21 1.387(9) . ?
C20 H20 0.9300 . ?
C21 C22 1.355(11) . ?
C21 H21 0.9300 . ?
C22 C23 1.378(10) . ?
C22 H22 0.9300 . ?
C23 C24 1.393(9) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.405(7) . ?
C25 H25 0.9300 . ?
C26 C27 1.349(10) . ?
C26 H26 0.9300 . ?
C27 C28 1.393(10) . ?
C27 H27 0.9300 . ?
C28 C29 1.413(10) . ?
C28 C36 1.414(6) . ?
C29 C30 1.325(11) . ?
C29 H29 0.9300 . ?
C30 C31 1.435(9) . ?
C30 H30 0.9300 . ?
C31 C35 1.409(6) . ?
C31 C32 1.412(9) . ?
C32 C33 1.341(9) . ?
C32 H32 0.9300 . ?
C33 C34 1.395(6) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 C36 1.434(7) . ?
O13 H1W 0.8335 . ?
O13 H2W 0.8221 . ?
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
O13 H1W O12 0.83 2.25 3.07(3) 168.6 .
N2 H2N O4 0.68 2.34 2.993(5) 161.9 .
N1 H1N O10 0.77 2.18 2.945(4) 174.2 5_576
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
O6 Sm1 O1 C1 147.8(4) 5_576 . . . ?
O2 Sm1 O1 C1 -52.4(4) 2_556 . . . ?
O9 Sm1 O1 C1 -24.6(5) . . . . ?
O5 Sm1 O1 C1 30.6(4) . . . . ?
O10 Sm1 O1 C1 109.9(4) 5_576 . . . ?
N5 Sm1 O1 C1 -170.2(4) . . . . ?
N4 Sm1 O1 C1 -120.3(4) . . . . ?
O6 Sm1 O5 C9 0.8(2) 5_576 . . . ?
O1 Sm1 O5 C9 139.5(2) . . . . ?
O2 Sm1 O5 C9 -139.1(2) 2_556 . . . ?
O9 Sm1 O5 C9 -67.7(2) . . . . ?
O10 Sm1 O5 C9 62.9(2) 5_576 . . . ?
N5 Sm1 O5 C9 107.6(2) . . . . ?
N4 Sm1 O5 C9 -118.4(3) . . . . ?
O6 Sm1 O9 C17 -36.2(4) 5_576 . . . ?
O1 Sm1 O9 C17 138.6(4) . . . . ?
O2 Sm1 O9 C17 167.7(4) 2_556 . . . ?
O5 Sm1 O9 C17 85.6(4) . . . . ?
O10 Sm1 O9 C17 18.0(4) 5_576 . . . ?
N5 Sm1 O9 C17 -90.2(4) . . . . ?
N4 Sm1 O9 C17 -116.3(4) . . . . ?
O4 S1 N1 C2 -32.1(5) . . . . ?
O3 S1 N1 C2 -162.0(4) . . . . ?
C3 S1 N1 C2 82.5(5) . . . . ?
O8 S2 N2 C10 176.1(4) . . . . ?
O7 S2 N2 C10 -55.2(4) . . . . ?
C11 S2 N2 C10 57.3(5) . . . . ?
O12 S3 N3 C18 -46.6(4) . . . . ?
O11 S3 N3 C18 -175.3(4) . . . . ?
C19 S3 N3 C18 67.7(5) . . . . ?
O6 Sm1 N4 C25 -98.6(4) 5_576 . . . ?
O1 Sm1 N4 C25 123.3(4) . . . . ?
O2 Sm1 N4 C25 51.1(4) 2_556 . . . ?
O9 Sm1 N4 C25 -22.4(4) . . . . ?
O5 Sm1 N4 C25 29.6(5) . . . . ?
O10 Sm1 N4 C25 -152.1(3) 5_576 . . . ?
N5 Sm1 N4 C25 178.4(4) . . . . ?
O6 Sm1 N4 C36 71.8(3) 5_576 . . . ?
O1 Sm1 N4 C36 -66.3(3) . . . . ?
O2 Sm1 N4 C36 -138.6(3) 2_556 . . . ?
O9 Sm1 N4 C36 148.0(3) . . . . ?
O5 Sm1 N4 C36 -160.0(2) . . . . ?
O10 Sm1 N4 C36 18.3(3) 5_576 . . . ?
N5 Sm1 N4 C36 -11.2(3) . . . . ?
O6 Sm1 N5 C34 100.0(3) 5_576 . . . ?
O1 Sm1 N5 C34 -53.5(3) . . . . ?
O2 Sm1 N5 C34 -123.1(3) 2_556 . . . ?
O9 Sm1 N5 C34 152.7(3) . . . . ?
O5 Sm1 N5 C34 -20.7(4) . . . . ?
O10 Sm1 N5 C34 24.0(3) 5_576 . . . ?
N4 Sm1 N5 C34 -178.1(3) . . . . ?
O6 Sm1 N5 C35 -69.5(3) 5_576 . . . ?
O1 Sm1 N5 C35 137.1(3) . . . . ?
O2 Sm1 N5 C35 67.4(3) 2_556 . . . ?
O9 Sm1 N5 C35 -16.8(3) . . . . ?
O5 Sm1 N5 C35 169.8(2) . . . . ?
O10 Sm1 N5 C35 -145.4(3) 5_576 . . . ?
N4 Sm1 N5 C35 12.5(2) . . . . ?
Sm1 O1 C1 O2 95.1(5) . . . . ?
Sm1 O1 C1 C2 -84.5(6) . . . . ?
Sm1 O2 C1 O1 16.1(6) 2_556 . . . ?
Sm1 O2 C1 C2 -164.3(4) 2_556 . . . ?
S1 N1 C2 C1 168.3(4) . . . . ?
O1 C1 C2 N1 -9.6(7) . . . . ?
O2 C1 C2 N1 170.7(4) . . . . ?
O4 S1 C3 C4 157.3(4) . . . . ?
O3 S1 C3 C4 -74.1(4) . . . . ?
N1 S1 C3 C4 39.6(4) . . . . ?
O4 S1 C3 C8 -27.7(4) . . . . ?
O3 S1 C3 C8 100.9(4) . . . . ?
N1 S1 C3 C8 -145.4(3) . . . . ?
C8 C3 C4 C5 -0.9(8) . . . . ?
S1 C3 C4 C5 174.0(5) . . . . ?
C3 C4 C5 C6 2.4(10) . . . . ?
C4 C5 C6 C7 -3.1(12) . . . . ?
C5 C6 C7 C8 2.2(12) . . . . ?
C4 C3 C8 C7 0.1(7) . . . . ?
S1 C3 C8 C7 -175.0(4) . . . . ?
C6 C7 C8 C3 -0.7(9) . . . . ?
Sm1 O5 C9 O6 15.5(4) . . . . ?
Sm1 O5 C9 C10 -160.1(2) . . . . ?
Sm1 O6 C9 O5 -130.4(8) 5_576 . . . ?
Sm1 O6 C9 C10 45.2(10) 5_576 . . . ?
S2 N2 C10 C9 -100.8(4) . . . . ?
O5 C9 C10 N2 -13.6(5) . . . . ?
O6 C9 C10 N2 170.6(3) . . . . ?
O8 S2 C11 C16 -34.0(8) . . . . ?
O7 S2 C11 C16 -164.0(6) . . . . ?
N2 S2 C11 C16 81.2(7) . . . . ?
O8 S2 C11 C12 146.2(6) . . . . ?
O7 S2 C11 C12 16.1(8) . . . . ?
N2 S2 C11 C12 -98.6(7) . . . . ?
C16 C11 C12 C13 -1.6(12) . . . . ?
S2 C11 C12 C13 178.2(6) . . . . ?
C11 C12 C13 C14 2.7(12) . . . . ?
C12 C13 C14 C15 -2.8(13) . . . . ?
C13 C14 C15 C16 1.6(14) . . . . ?
C12 C11 C16 C15 0.2(12) . . . . ?
S2 C11 C16 C15 -179.6(5) . . . . ?
C14 C15 C16 C11 -0.1(11) . . . . ?
Sm1 O9 C17 O10 5.3(7) . . . . ?
Sm1 O9 C17 C18 -174.4(3) . . . . ?
Sm1 O10 C17 O9 -29.6(6) 5_576 . . . ?
Sm1 O10 C17 C18 150.2(3) 5_576 . . . ?
S3 N3 C18 C17 -168.3(3) . . . . ?
O9 C17 C18 N3 5.3(5) . . . . ?
O10 C17 C18 N3 -174.5(3) . . . . ?
O12 S3 C19 C20 16.2(7) . . . . ?
O11 S3 C19 C20 146.5(6) . . . . ?
N3 S3 C19 C20 -98.5(6) . . . . ?
O12 S3 C19 C24 -163.0(6) . . . . ?
O11 S3 C19 C24 -32.6(7) . . . . ?
N3 S3 C19 C24 82.3(6) . . . . ?
C24 C19 C20 C21 -3.2(12) . . . . ?
S3 C19 C20 C21 177.6(6) . . . . ?
C19 C20 C21 C22 -0.9(11) . . . . ?
C20 C21 C22 C23 4.3(12) . . . . ?
C21 C22 C23 C24 -3.6(12) . . . . ?
C20 C19 C24 C23 4.0(12) . . . . ?
S3 C19 C24 C23 -176.8(6) . . . . ?
C22 C23 C24 C19 -0.7(11) . . . . ?
C36 N4 C25 C26 -0.4(8) . . . . ?
Sm1 N4 C25 C26 170.1(5) . . . . ?
N4 C25 C26 C27 -0.6(11) . . . . ?
C25 C26 C27 C28 0.5(11) . . . . ?
C26 C27 C28 C29 -178.8(7) . . . . ?
C26 C27 C28 C36 0.5(9) . . . . ?
C27 C28 C29 C30 179.5(6) . . . . ?
C36 C28 C29 C30 0.2(9) . . . . ?
C28 C29 C30 C31 1.0(10) . . . . ?
C29 C30 C31 C35 -1.2(9) . . . . ?
C29 C30 C31 C32 177.6(6) . . . . ?
C35 C31 C32 C33 1.5(7) . . . . ?
C30 C31 C32 C33 -177.3(5) . . . . ?
C31 C32 C33 C34 -2.1(8) . . . . ?
C35 N5 C34 C33 2.3(6) . . . . ?
Sm1 N5 C34 C33 -167.4(3) . . . . ?
C32 C33 C34 N5 0.2(8) . . . . ?
C34 N5 C35 C31 -2.9(5) . . . . ?
Sm1 N5 C35 C31 166.9(3) . . . . ?
C34 N5 C35 C36 176.9(3) . . . . ?
Sm1 N5 C35 C36 -13.3(4) . . . . ?
C32 C31 C35 N5 1.1(6) . . . . ?
C30 C31 C35 N5 179.9(4) . . . . ?
C32 C31 C35 C36 -178.7(4) . . . . ?
C30 C31 C35 C36 0.2(6) . . . . ?
C25 N4 C36 C28 1.6(6) . . . . ?
Sm1 N4 C36 C28 -169.2(3) . . . . ?
C25 N4 C36 C35 -179.5(4) . . . . ?
Sm1 N4 C36 C35 9.7(5) . . . . ?
C27 C28 C36 N4 -1.6(7) . . . . ?
C29 C28 C36 N4 177.7(5) . . . . ?
C27 C28 C36 C35 179.5(5) . . . . ?
C29 C28 C36 C35 -1.2(7) . . . . ?
N5 C35 C36 N4 2.2(5) . . . . ?
C31 C35 C36 N4 -178.0(4) . . . . ?
N5 C35 C36 C28 -178.8(4) . . . . ?
C31 C35 C36 C28 0.9(6) . . . . ?
