#------------------------------------------------------------------------------
#$Date: 2016-03-21 18:31:43 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178815 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/69/4106923.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_4106923
loop_
_publ_author_name
'Tao Wu'
'Fan Zuo'
'Le Wang'
'Xianhui Bu'
'Shou-Tian Zheng'
'Richard Ma'
'Pingyun Feng'
_publ_section_title
;
 A Large Indium Sulfide Supertetrahedral Cluster Built from Integration of
 ZnS-like Tetrahedral Shell with NaCl-like Octahedral Core
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15886
_journal_page_last               15889
_journal_paper_doi               10.1021/ja2066994
_journal_volume                  133
_journal_year                    2011
_chemical_formula_sum            'C2 In40 N9 O8 S66'
_chemical_formula_weight         6986.87
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   36.0575(14)
_cell_length_b                   26.5202(11)
_cell_length_c                   28.8726(13)
_cell_measurement_temperature    150(2)
_cell_volume                     27609(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_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  0.0925
_diffrn_reflns_av_sigmaI/netI    0.0829
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            27372
_diffrn_reflns_theta_full        16.50
_diffrn_reflns_theta_max         16.50
_diffrn_reflns_theta_min         0.90
_exptl_absorpt_coefficient_mu    3.778
_exptl_crystal_colour            pale_yellow
_exptl_crystal_density_diffrn    1.681
_exptl_crystal_density_meas      ?
_exptl_crystal_description       bar
_exptl_crystal_F_000             12620
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.825
_refine_diff_density_min         -2.492
_refine_diff_density_rms         0.501
_refine_ls_extinction_coef       0.00037(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     579
_refine_ls_number_reflns         7449
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.1423
_refine_ls_R_factor_gt           0.0845
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+2000.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2404
_refine_ls_wR_factor_ref         0.3276
_reflns_number_gt                4766
_reflns_number_total             7449
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja2066994_si_002.cif
_cod_data_source_block           OCF-41-DBU
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               4106923
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -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
In1 In 0.09706(12) 0.43737(16) 0.13721(15) 0.0703(16) Uani 1 1 d .
In2 In 0.20007(11) 0.47372(17) 0.14939(14) 0.0656(15) Uani 1 1 d .
In3 In 0.11492(10) 0.55435(15) 0.20743(13) 0.0552(14) Uani 1 1 d .
In4 In 0.13065(11) 0.55342(16) 0.06767(13) 0.0582(14) Uani 1 1 d .
In5 In 0.4565(2) 0.7500 -0.1031(2) 0.110(3) Uani 1 2 d S
In6 In 0.42386(12) 0.8274(2) -0.00069(15) 0.0816(17) Uani 1 1 d .
In7 In 0.35189(18) 0.7500 -0.0819(2) 0.084(2) Uani 1 2 d S
In8 In 0.40255(15) 0.7500 0.46401(18) 0.0579(19) Uani 1 2 d S
In9 In 0.30364(14) 0.7500 0.41739(18) 0.0550(19) Uani 1 2 d S
In10 In 0.38843(10) 0.82768(16) 0.35756(13) 0.0570(14) Uani 1 1 d .
In11 In 0.16491(11) 0.67703(17) 0.01078(13) 0.0619(15) Uani 1 1 d .
In12 In 0.24753(16) 0.7500 -0.04536(19) 0.072(2) Uani 1 2 d S
In13 In 0.14042(10) 0.67696(15) 0.27454(13) 0.0497(14) Uani 1 1 d .
In14 In 0.21010(14) 0.7500 0.35330(18) 0.0521(18) Uani 1 2 d S
In15 In 0.29980(11) 0.53009(17) 0.16229(14) 0.0666(15) Uani 1 1 d .
In16 In 0.38174(11) 0.60418(18) 0.10690(14) 0.0688(15) Uani 1 1 d .
In17 In 0.36912(11) 0.60457(17) 0.24140(13) 0.0615(15) Uani 1 1 d .
In18 In 0.19071(10) 0.60590(15) 0.14876(13) 0.0520(14) Uani 1 1 d .
In19 In 0.27188(11) 0.67575(18) 0.09220(14) 0.0708(16) Uani 1 1 d .
In20 In 0.25917(13) 0.6764(2) 0.22676(16) 0.0893(18) Uani 1 1 d .
In21 In 0.3390(2) 0.7500 0.1710(3) 0.135(3) Uani 1 2 d S
In22 In 0.09660(11) 0.31234(16) 0.08744(14) 0.0648(15) Uani 1 1 d .
In23 In 0.18925(17) 0.7500 0.1483(2) 0.070(2) Uani 1 2 d S
In24 In 0.32582(14) 0.7500 0.29950(18) 0.0516(18) Uani 1 2 d S
In25 In 0.35146(16) 0.7500 0.03917(19) 0.064(2) Uani 1 2 d S
S1 S 0.0936(5) 0.4784(7) 0.0616(5) 0.084(6) Uani 1 1 d .
S2 S 0.1604(4) 0.4009(6) 0.1462(6) 0.081(5) Uani 1 1 d .
S3 S 0.0727(4) 0.4839(6) 0.2031(5) 0.071(5) Uani 1 1 d .
S4 S 0.1260(4) 0.6035(6) -0.0015(5) 0.072(5) Uani 1 1 d .
S5 S 0.1980(4) 0.5365(6) 0.0844(5) 0.069(5) Uani 1 1 d .
S6 S 0.2653(4) 0.4520(6) 0.1590(6) 0.078(5) Uani 1 1 d .
S7 S 0.1186(3) 0.6077(5) 0.1368(5) 0.046(4) Uani 1 1 d .
S8 S 0.1827(4) 0.5348(5) 0.2121(5) 0.058(4) Uani 1 1 d .
S9 S 0.0995(4) 0.6038(6) 0.2754(5) 0.067(5) Uani 1 1 d .
S11 S 0.3964(8) 0.7500 -0.1435(9) 0.141(13) Uani 1 2 d S
S12 S 0.4690(5) 0.8268(9) -0.0610(6) 0.124(8) Uani 1 1 d .
S13 S 0.2894(6) 0.7500 -0.1122(7) 0.089(9) Uani 1 2 d S
S14 S 0.3572(4) 0.8209(7) -0.0239(5) 0.079(6) Uani 1 1 d .
S15 S 0.4238(5) 0.7500 0.0497(7) 0.075(7) Uani 1 2 d S
S16 S 0.4386(5) 0.7500 0.5386(6) 0.051(6) Uani 1 2 d S
S17 S 0.3373(6) 0.7500 0.4888(7) 0.065(7) Uani 1 2 d S
S18 S 0.4218(4) 0.8292(7) 0.4294(5) 0.082(6) Uani 1 1 d .
S19 S 0.2364(5) 0.7500 0.4300(6) 0.071(7) Uani 1 2 d S
S20 S 0.3202(4) 0.8210(6) 0.3628(5) 0.059(5) Uani 1 1 d .
S21 S 0.3980(6) 0.7500 0.3100(7) 0.061(7) Uani 1 2 d S
S22 S 0.2141(4) 0.6711(7) -0.0467(5) 0.080(5) Uani 1 1 d .
S23 S 0.1754(4) 0.6716(6) 0.3452(5) 0.069(5) Uani 1 1 d .
S24 S 0.1248(5) 0.7500 0.0147(8) 0.074(7) Uani 1 2 d S
S25 S 0.1014(5) 0.7500 0.2607(7) 0.055(6) Uani 1 2 d S
S26 S 0.2790(5) 0.7500 0.0337(7) 0.058(7) Uani 1 2 d S
S27 S 0.2546(5) 0.7500 0.2851(6) 0.050(6) Uani 1 2 d S
S28 S 0.1993(4) 0.6788(5) 0.0880(4) 0.051(4) Uani 1 1 d .
S29 S 0.1872(4) 0.6780(5) 0.2100(4) 0.047(4) Uani 1 1 d .
S30 S 0.3418(4) 0.6837(6) 0.1043(5) 0.056(5) Uani 1 1 d .
S31 S 0.3294(3) 0.6833(6) 0.2343(5) 0.053(4) Uani 1 1 d .
S32 S 0.3396(4) 0.5354(6) 0.0945(6) 0.080(5) Uani 1 1 d .
S33 S 0.4152(4) 0.6118(7) 0.1792(5) 0.085(6) Uani 1 1 d .
S34 S 0.3282(4) 0.5336(7) 0.2387(5) 0.085(6) Uani 1 1 d .
S35 S 0.2643(5) 0.7500 0.1581(6) 0.053(6) Uani 1 2 d S
S36 S 0.0547(4) 0.3661(7) 0.1271(6) 0.097(6) Uani 1 1 d .
S37 S 0.1366(6) 0.2500 0.1244(8) 0.076(7) Uani 1 2 d S
S38 S 0.4040(4) 0.5985(7) 0.3135(5) 0.083(6) Uani 1 1 d .
S39 S 0.2630(3) 0.6126(5) 0.1584(5) 0.052(4) Uani 1 1 d .
S40 S 0.4307(5) 0.5999(8) 0.0489(6) 0.109(7) Uani 1 1 d .
S41 S 0.5045(12) 0.7500 -0.1637(13) 0.26(3) Uani 1 2 d S
O1 O 0.2516(17) 0.6121(19) 0.2821(15) 0.16(2) Uani 1 1 d .
O2 O 0.1299(15) 0.7500 0.138(2) 0.089(19) Uani 1 2 d S
O3 O 0.400(3) 0.7500 0.181(3) 0.19(4) Uani 1 2 d S
O4 O 0.2765(9) 0.6152(16) 0.0368(13) 0.091(14) Uani 1 1 d .
O5 O 0.1317(13) 0.3582(15) 0.0389(15) 0.110(16) Uani 1 1 d .
N1 N 0.489(3) 0.7500 0.247(3) 0.15(4) Uiso 1 2 d S
N2 N 0.5200(17) 0.901(3) 0.437(2) 0.15(2) Uiso 1 1 d .
N3 N 0.007(2) 0.387(3) 0.010(2) 0.17(3) Uiso 1 1 d .
N4 N 0.4916(18) 0.557(3) 0.384(2) 0.15(2) Uiso 1 1 d .
N5 N 0.234(4) 0.313(5) 0.103(4) 0.32(6) Uiso 1 1 d .
C1 C 0.504(3) 0.7500 0.299(3) 0.11(3) Uiso 1 2 d S
C2 C 0.241(5) 0.2500 0.079(6) 0.23(7) Uiso 1 2 d S
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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
S3 In1 S1 117.0(6) . .
S3 In1 S36 105.1(5) . .
S1 In1 S36 101.8(6) . .
S3 In1 S2 116.5(6) . .
S1 In1 S2 108.2(6) . .
S36 In1 S2 106.6(6) . .
S2 In2 S6 112.9(5) . .
S2 In2 S5 119.1(6) . .
S6 In2 S5 105.7(6) . .
S2 In2 S8 113.5(6) . .
S6 In2 S8 108.1(5) . .
S5 In2 S8 96.0(5) . .
S3 In3 S9 108.5(5) . .
S3 In3 S7 115.6(5) . .
S9 In3 S7 111.5(5) . .
S3 In3 S8 117.3(5) . .
S9 In3 S8 107.0(5) . .
S7 In3 S8 96.3(5) . .
S1 In4 S4 111.0(5) . .
S1 In4 S7 116.0(5) . .
S4 In4 S7 109.4(5) . .
S1 In4 S5 113.8(6) . .
S4 In4 S5 109.0(5) . .
S7 In4 S5 96.7(5) . .
S12 In5 S12 115.1(10) . 7_575
S12 In5 S41 103.1(7) . .
S12 In5 S41 103.1(7) 7_575 .
S12 In5 S11 113.7(6) . .
S12 In5 S11 113.7(6) 7_575 .
S41 In5 S11 106.4(13) . .
S12 In6 S40 111.6(7) . 7_575
S12 In6 S14 117.4(6) . .
S40 In6 S14 108.1(6) 7_575 .
S12 In6 S15 114.7(7) . .
S40 In6 S15 107.9(6) 7_575 .
S14 In6 S15 95.6(6) . .
S11 In7 S13 110.9(9) . .
S11 In7 S14 116.2(6) . 7_575
S13 In7 S14 108.1(5) . 7_575
S11 In7 S14 116.2(6) . .
S13 In7 S14 108.1(5) . .
S14 In7 S14 96.2(7) 7_575 .
S18 In8 S18 119.8(9) 7_575 .
S18 In8 S17 113.2(4) 7_575 .
S18 In8 S17 113.2(4) . .
S18 In8 S16 101.8(4) 7_575 .
S18 In8 S16 101.8(4) . .
S17 In8 S16 104.2(6) . .
S17 In9 S19 112.0(7) . .
S17 In9 S20 114.7(4) . 7_575
S19 In9 S20 109.0(4) . 7_575
S17 In9 S20 114.7(4) . .
S19 In9 S20 109.0(4) . .
S20 In9 S20 96.4(7) 7_575 .
S18 In10 S38 109.1(6) . 7_575
S18 In10 S20 116.6(5) . .
S38 In10 S20 108.9(5) 7_575 .
S18 In10 S21 114.8(6) . .
S38 In10 S21 110.4(6) 7_575 .
S20 In10 S21 96.5(6) . .
S24 In11 S4 107.7(6) . .
S24 In11 S22 121.3(7) . .
S4 In11 S22 105.6(6) . .
S24 In11 S28 103.6(6) . .
S4 In11 S28 115.1(5) . .
S22 In11 S28 104.0(5) . .
S22 In12 S22 120.2(8) . 7_575
S22 In12 S13 107.1(4) . .
S22 In12 S13 107.1(4) 7_575 .
S22 In12 S26 103.7(5) . .
S22 In12 S26 103.7(5) 7_575 .
S13 In12 S26 115.6(7) . .
S23 In13 S25 119.4(6) . .
S23 In13 S9 105.2(5) . .
S25 In13 S9 106.6(5) . .
S23 In13 S29 106.2(5) . .
S25 In13 S29 104.9(6) . .
S9 In13 S29 114.9(5) . .
S19 In14 S23 106.8(4) . .
S19 In14 S23 106.8(4) . 7_575
S23 In14 S23 117.0(8) . 7_575
S19 In14 S27 117.7(7) . .
S23 In14 S27 104.5(4) . .
S23 In14 S27 104.5(4) 7_575 .
S6 In15 S32 108.8(6) . .
S6 In15 S34 106.5(6) . .
S32 In15 S34 118.7(6) . .
S6 In15 S39 117.6(5) . .
S32 In15 S39 102.8(5) . .
S34 In15 S39 103.0(5) . .
S32 In16 S33 120.5(6) . .
S32 In16 S40 108.7(7) . .
S33 In16 S40 103.6(6) . .
S32 In16 S30 105.5(5) . .
S33 In16 S30 103.7(6) . .
S40 In16 S30 115.3(6) . .
S34 In17 S38 107.1(6) . .
S34 In17 S33 117.1(6) . .
S38 In17 S33 106.2(5) . .
S34 In17 S31 107.3(5) . .
S38 In17 S31 114.5(5) . .
S33 In17 S31 104.9(5) . .
S29 In18 S7 91.5(4) . .
S29 In18 S39 85.8(4) . .
S7 In18 S39 174.8(5) . .
S29 In18 S5 176.1(5) . .
S7 In18 S5 91.1(4) . .
S39 In18 S5 91.3(5) . .
S29 In18 S28 85.3(4) . .
S7 In18 S28 90.9(4) . .
S39 In18 S28 84.4(4) . .
S5 In18 S28 91.8(5) . .
S29 In18 S8 92.8(4) . .
S7 In18 S8 89.8(4) . .
S39 In18 S8 94.8(4) . .
S5 In18 S8 90.0(5) . .
S28 In18 S8 178.0(5) . .
O4 In19 S30 94.7(9) . .
O4 In19 S39 94.1(11) . .
S30 In19 S39 94.3(5) . .
O4 In19 S26 94.0(11) . .
S30 In19 S26 86.0(5) . .
S39 In19 S26 171.8(5) . .
O4 In19 S28 93.6(9) . .
S30 In19 S28 171.6(5) . .
S39 In19 S28 86.0(4) . .
S26 In19 S28 92.5(5) . .
O4 In19 S35 178.3(10) . .
S30 In19 S35 86.8(5) . .
S39 In19 S35 86.5(4) . .
S26 In19 S35 85.3(4) . .
S28 In19 S35 84.9(5) . .
O1 In20 S31 96.4(15) . .
O1 In20 S27 95.6(11) . .
S31 In20 S27 87.3(5) . .
O1 In20 S39 92.9(11) . .
S31 In20 S39 93.4(4) . .
S27 In20 S39 171.3(5) . .
O1 In20 S29 91.3(15) . .
S31 In20 S29 172.4(5) . .
S27 In20 S29 92.5(5) . .
S39 In20 S29 85.6(4) . .
O1 In20 S35 176.3(15) . .
S31 In20 S35 86.8(5) . .
S27 In20 S35 86.4(4) . .
S39 In20 S35 85.0(4) . .
S29 In20 S35 85.6(5) . .
O3 In21 S31 92.2(18) . .
O3 In21 S31 92.2(18) . 7_575
S31 In21 S31 87.1(7) . 7_575
O3 In21 S30 93.4(18) . 7_575
S31 In21 S30 174.3(5) . 7_575
S31 In21 S30 93.8(5) 7_575 7_575
O3 In21 S30 93.4(18) . .
S31 In21 S30 93.8(5) . .
S31 In21 S30 174.3(5) 7_575 .
S30 In21 S30 84.8(7) 7_575 .
O3 In21 S35 180(2) . .
S31 In21 S35 87.9(4) . .
S31 In21 S35 87.9(4) 7_575 .
S30 In21 S35 86.5(5) 7_575 .
S30 In21 S35 86.5(5) . .
O5 In22 S36 109.5(12) . .
O5 In22 S37 107.9(13) . .
S36 In22 S37 125.0(8) . .
O5 In22 S16 106.9(12) . 2_564
S36 In22 S16 110.1(6) . 2_564
S37 In22 S16 95.6(5) . 2_564
O5 In22 In22 122.8(10) . 7_565
S36 In22 In22 126.9(5) . 7_565
S37 In22 In22 47.3(4) . 7_565
S16 In22 In22 48.9(3) 2_564 7_565
O2 In23 S28 92.9(12) . 7_575
O2 In23 S28 92.9(12) . .
S28 In23 S28 93.4(6) 7_575 .
O2 In23 S29 93.5(12) . 7_575
S28 In23 S29 86.0(4) 7_575 7_575
S28 In23 S29 173.6(5) . 7_575
O2 In23 S29 93.5(12) . .
S28 In23 S29 173.6(5) 7_575 .
S28 In23 S29 86.0(4) . .
S29 In23 S29 94.0(6) 7_575 .
O2 In23 S35 178.4(17) . .
S28 In23 S35 86.0(4) 7_575 .
S28 In23 S35 86.0(4) . .
S29 In23 S35 87.6(4) 7_575 .
S29 In23 S35 87.6(4) . .
S31 In24 S31 86.3(7) 7_575 .
S31 In24 S27 86.2(4) 7_575 .
S31 In24 S27 86.2(4) . .
S31 In24 S21 91.9(4) 7_575 .
S31 In24 S21 91.9(4) . .
S27 In24 S21 177.4(6) . .
S31 In24 S20 91.2(5) 7_575 .
S31 In24 S20 176.9(5) . .
S27 In24 S20 92.0(4) . .
S21 In24 S20 89.8(4) . .
S31 In24 S20 176.9(5) 7_575 7_575
S31 In24 S20 91.2(5) . 7_575
S27 In24 S20 92.0(4) . 7_575
S21 In24 S20 89.8(4) . 7_575
S20 In24 S20 91.4(7) . 7_575
S30 In25 S30 85.1(7) 7_575 .
S30 In25 S26 84.9(4) 7_575 .
S30 In25 S26 84.9(4) . .
S30 In25 S14 91.6(5) 7_575 .
S30 In25 S14 175.7(5) . .
S26 In25 S14 92.1(5) . .
S30 In25 S14 175.7(5) 7_575 7_575
S30 In25 S14 91.6(5) . 7_575
S26 In25 S14 92.1(5) . 7_575
S14 In25 S14 91.5(8) . 7_575
S30 In25 S15 92.8(5) 7_575 .
S30 In25 S15 92.8(5) . .
S26 In25 S15 176.8(7) . .
S14 In25 S15 90.1(5) . .
S14 In25 S15 90.1(5) 7_575 .
In4 S1 In1 106.0(6) . .
In2 S2 In1 103.8(6) . .
In3 S3 In1 101.9(6) . .
In4 S4 In11 106.4(5) . .
In2 S5 In4 106.9(6) . .
In2 S5 In18 86.5(5) . .
In4 S5 In18 85.1(5) . .
In15 S6 In2 107.4(6) . .
In3 S7 In4 109.6(5) . .
In3 S7 In18 86.2(4) . .
In4 S7 In18 85.5(4) . .
In3 S8 In2 109.7(5) . .
In3 S8 In18 85.5(4) . .
In2 S8 In18 86.2(5) . .
In3 S9 In13 106.5(6) . .
In7 S11 In5 103.8(10) . .
In6 S12 In5 104.2(8) . .
In7 S13 In12 106.8(8) . .
In6 S14 In7 107.5(6) . .
In6 S14 In25 86.5(5) . .
In7 S14 In25 85.4(6) . .
In6 S15 In6 109.3(8) 7_575 .
In6 S15 In25 86.2(5) 7_575 .
In6 S15 In25 86.2(5) . .
In22 S16 In22 82.1(6) 8_666 2_565
In22 S16 In8 102.6(6) 8_666 .
In22 S16 In8 102.6(6) 2_565 .
In9 S17 In8 103.6(8) . .
In10 S18 In8 101.4(6) . .
In14 S19 In9 104.7(7) . .
In10 S20 In9 109.0(6) . .
In10 S20 In24 86.0(5) . .
In9 S20 In24 85.3(5) . .
In10 S21 In10 110.9(7) 7_575 .
In10 S21 In24 85.7(5) 7_575 .
In10 S21 In24 85.7(5) . .
In12 S22 In11 107.2(6) . .
In13 S23 In14 107.4(6) . .
In11 S24 In11 106.3(8) 7_575 .
In13 S25 In13 105.9(7) . 7_575
In12 S26 In19 122.5(5) . 7_575
In12 S26 In19 122.5(5) . .
In19 S26 In19 98.1(7) 7_575 .
In12 S26 In25 119.9(7) . .
In19 S26 In25 93.4(5) 7_575 .
In19 S26 In25 93.4(5) . .
In14 S27 In20 123.1(5) . .
In14 S27 In20 123.1(5) . 7_575
In20 S27 In20 98.2(6) . 7_575
In14 S27 In24 119.9(7) . .
In20 S27 In24 92.3(5) . .
In20 S27 In24 92.3(5) 7_575 .
In11 S28 In23 122.1(6) . .
In11 S28 In19 121.7(5) . .
In23 S28 In19 97.6(5) . .
In11 S28 In18 120.7(5) . .
In23 S28 In18 94.1(4) . .
In19 S28 In18 93.7(4) . .
In13 S29 In18 121.8(6) . .
In13 S29 In23 122.2(5) . .
In18 S29 In23 94.2(4) . .
In13 S29 In20 121.5(5) . .
In18 S29 In20 93.7(4) . .
In23 S29 In20 96.3(5) . .
In16 S30 In19 119.4(6) . .
In16 S30 In25 120.3(5) . .
In19 S30 In25 95.1(5) . .
In16 S30 In21 123.9(6) . .
In19 S30 In21 96.8(5) . .
In25 S30 In21 94.8(5) . .
In17 S31 In20 120.5(6) . .
In17 S31 In21 123.2(5) . .
In20 S31 In21 97.0(5) . .
In17 S31 In24 122.1(5) . .
In20 S31 In24 93.5(4) . .
In21 S31 In24 93.1(5) . .
In16 S32 In15 107.3(6) . .
In16 S33 In17 106.6(6) . .
In17 S34 In15 108.6(7) . .
In21 S35 In23 178.1(8) . .
In21 S35 In19 89.8(5) . 7_575
In23 S35 In19 91.5(5) . 7_575
In21 S35 In19 89.8(5) . .
In23 S35 In19 91.5(5) . .
In19 S35 In19 91.4(6) 7_575 .
In21 S35 In20 88.2(5) . 7_575
In23 S35 In20 90.4(5) . 7_575
In19 S35 In20 89.83(14) 7_575 7_575
In19 S35 In20 177.7(7) . 7_575
In21 S35 In20 88.2(5) . .
In23 S35 In20 90.4(5) . .
In19 S35 In20 177.7(7) 7_575 .
In19 S35 In20 89.83(14) . .
In20 S35 In20 88.9(6) 7_575 .
In22 S36 In1 97.1(6) . .
In22 S37 In22 85.3(7) . 7_565
In10 S38 In17 106.1(6) 7_575 .
In19 S39 In15 121.8(5) . .
In19 S39 In20 98.5(5) . .
In15 S39 In20 123.3(5) . .
In19 S39 In18 95.1(5) . .
In15 S39 In18 117.4(5) . .
In20 S39 In18 94.1(4) . .
In6 S40 In16 107.3(7) 7_575 .
N5 C2 N5 133(10) 7_565 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
In1 S3 2.431(16) .
In1 S1 2.442(16) .
In1 S36 2.449(18) .
In1 S2 2.493(15) .
In2 S2 2.405(17) .
In2 S6 2.438(14) .
In2 S5 2.509(17) .
In2 S8 2.510(15) .
In3 S3 2.413(14) .
In3 S9 2.424(14) .
In3 S7 2.486(14) .
In3 S8 2.503(14) .
In4 S1 2.402(16) .
In4 S4 2.405(16) .
In4 S7 2.501(13) .
In4 S5 2.518(15) .
In5 S12 2.41(2) .
In5 S12 2.42(2) 7_575
In5 S41 2.46(3) .
In5 S11 2.46(3) .
In6 S12 2.384(17) .
In6 S40 2.42(2) 7_575
In6 S14 2.500(16) .
In6 S15 2.515(13) .
In7 S11 2.39(2) .
In7 S13 2.42(2) .
In7 S14 2.527(18) 7_575
In7 S14 2.527(18) .
In8 S18 2.427(18) 7_575
In8 S18 2.427(18) .
In8 S17 2.46(2) .
In8 S16 2.516(19) .
In9 S17 2.394(19) .
In9 S19 2.45(2) .
In9 S20 2.527(15) 7_575
In9 S20 2.527(15) .
In10 S18 2.399(14) .
In10 S38 2.402(17) 7_575
In10 S20 2.472(14) .
In10 S21 2.501(12) .
In11 S24 2.418(13) .
In11 S4 2.427(16) .
In11 S22 2.436(15) .
In11 S28 2.552(13) .
In12 S22 2.415(17) .
In12 S22 2.415(17) 7_575
In12 S13 2.45(2) .
In12 S26 2.548(19) .
In13 S23 2.403(13) .
In13 S25 2.427(12) .
In13 S9 2.436(15) .
In13 S29 2.514(13) .
In14 S19 2.409(19) .
In14 S23 2.439(16) .
In14 S23 2.439(16) 7_575
In14 S27 2.540(18) .
In15 S6 2.416(17) .
In15 S32 2.432(16) .
In15 S34 2.434(15) .
In15 S39 2.561(15) .
In16 S32 2.402(18) .
In16 S33 2.421(15) .
In16 S40 2.435(16) .
In16 S30 2.554(15) .
In17 S34 2.394(18) .
In17 S38 2.437(15) .
In17 S33 2.454(16) .
In17 S31 2.540(14) .
In18 S29 2.607(13) .
In18 S7 2.624(13) .
In18 S39 2.628(13) .
In18 S5 2.629(15) .
In18 S28 2.630(14) .
In18 S8 2.642(15) .
In19 O4 2.27(4) .
In19 S30 2.556(13) .
In19 S39 2.561(15) .
In19 S26 2.607(13) .
In19 S28 2.620(14) .
In19 S35 2.752(13) .
In20 O1 2.35(5) .
In20 S31 2.550(13) .
In20 S27 2.584(12) .
In20 S39 2.603(14) .
In20 S29 2.642(14) .
In20 S35 2.789(14) .
In21 O3 2.21(9) .
In21 S31 2.567(16) .
In21 S31 2.567(16) 7_575
In21 S30 2.607(15) 7_575
In21 S30 2.607(15) .
In21 S35 2.72(2) .
In22 O5 2.25(4) .
In22 S36 2.372(17) .
In22 S37 2.439(16) .
In22 S16 2.516(14) 2_564
In22 In22 3.306(8) 7_565
In23 O2 2.16(5) .
In23 S28 2.594(14) 7_575
In23 S28 2.594(14) .
In23 S29 2.611(14) 7_575
In23 S29 2.611(14) .
In23 S35 2.722(19) .
In24 S31 2.586(14) 7_575
In24 S31 2.586(14) .
In24 S27 2.603(19) .
In24 S21 2.62(2) .
In24 S20 2.633(15) .
In24 S20 2.633(15) 7_575
In25 S30 2.598(15) 7_575
In25 S30 2.598(15) .
In25 S26 2.619(19) .
In25 S14 2.626(16) .
In25 S14 2.626(16) 7_575
In25 S15 2.63(2) .
S15 In6 2.515(13) 7_575
S16 In22 2.516(14) 8_666
S16 In22 2.516(14) 2_565
S21 In10 2.501(12) 7_575
S24 In11 2.418(13) 7_575
S25 In13 2.427(12) 7_575
S26 In19 2.607(13) 7_575
S27 In20 2.584(12) 7_575
S35 In19 2.752(13) 7_575
S35 In20 2.789(14) 7_575
S37 In22 2.439(16) 7_565
S38 In10 2.403(17) 7_575
S40 In6 2.42(2) 7_575
N1 C1 1.61(12) .
N5 C2 1.84(13) .
C2 N5 1.84(13) 7_565
