#------------------------------------------------------------------------------
#$Date: 2025-07-05 13:10:14 +0300 (Sat, 05 Jul 2025) $
#$Revision: 300370 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/29/1552939.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_1552939
loop_
_publ_author_name
'Yoshinari, Nobuto'
'Konno, Takumi'
_publ_section_title
;
 Sodium [N,N′-ethylenebis(D-penicillaminato)]indate(III)
 tetrahydrate
;
_journal_coeditor_code           SJ4211
_journal_issue                   11
_journal_name_full               IUCrData
_journal_page_first              x191529
_journal_paper_doi               10.1107/S2414314619015293
_journal_volume                  4
_journal_year                    2019
_chemical_absolute_configuration rm
_chemical_formula_iupac          'Na [In (C12 H20 N2 O4 S2)], 4H2 O'
_chemical_formula_moiety         'Na +, C12 H20 In1 N2 O4 S2 -, 4(H2 O)'
_chemical_formula_sum            'C12 H28 In N2 Na O8 S2'
_chemical_formula_weight         530.30
_chemical_name_systematic
;
Sodium
[2-({2-[(1-carboxylato-2-methyl-2-sulfanidylpropyl)amino]ethyl}amino)-3-methyl-\
3-sulfanidylbutanoato-κ⁴S,N,N',S']indate(III)
tetrahydrate
;
_space_group_crystal_system      trigonal
_space_group_IT_number           145
_space_group_name_Hall           'P 32'
_space_group_name_H-M_alt        'P 32'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            12
_cell_length_a                   13.3725(17)
_cell_length_b                   13.3725(17)
_cell_length_c                   40.840(5)
_cell_measurement_reflns_used    50136
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     6324.7(14)
_computing_cell_refinement
;
PROCESS-AUTO (Rigaku, 1998)
;
_computing_data_collection
;
PROCESS-AUTO (Rigaku, 1998)
;
_computing_data_reduction
;
CrystalStructure (Rigaku/MSC, 2004)
;
_computing_molecular_graphics
;
Mercury (Macrae et al.,  2008)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0699
_diffrn_reflns_av_unetI/netI     0.0815
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            55488
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.478
_diffrn_reflns_theta_min         2.993
_exptl_absorpt_coefficient_mu    1.378
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_correction_T_min  0.508
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(ABSCOR; Higashi, 1995)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_description       needle
_exptl_crystal_F_000             3240
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.657
_refine_diff_density_min         -0.666
_refine_ls_abs_structure_details
;
Flack x determined using 6790 quotients
[(I⁺)-(I⁻)]/[(I⁺)+(I⁻)]
(Parsons et al.,  2013)
;
_refine_ls_abs_structure_Flack   -0.006(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1050
_refine_ls_number_reflns         18807
_refine_ls_number_restraints     77
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0398
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0175P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0719
_refine_ls_wR_factor_ref         0.0760
_reflns_number_gt                17163
_reflns_number_total             18807
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            sj4211sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        6324.7(18)
_cod_database_code               1552939
_cod_database_fobs_code          1552939
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.770
_shelx_estimated_absorpt_t_max   0.973
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
In In1 0.80767(8) 0.71885(8) 0.90524(2) 0.02286(15) Uani d 1
S S1 0.6551(3) 0.5616(2) 0.93765(8) 0.0386(7) Uani d 1
S S2 0.8712(2) 0.6776(2) 0.85256(6) 0.0276(6) Uani d 1
O O1 0.6758(7) 0.7673(7) 0.89224(19) 0.0315(19) Uani d 1
O O2 0.5385(9) 0.7901(11) 0.9165(2) 0.071(4) Uani d 1
O O3 0.9686(6) 0.7406(7) 0.92835(18) 0.0316(18) Uani d 1
O O4 1.1578(7) 0.8447(8) 0.9248(2) 0.042(2) Uani d 1
N N1 0.8045(8) 0.8345(7) 0.9470(2) 0.025(2) Uani d 1
H H1 0.842441 0.826949 0.967189 0.029 Uiso calc 1
N N2 0.9546(7) 0.9032(7) 0.8918(2) 0.0235(19) Uani d 1
H H2 0.934263 0.931918 0.871732 0.028 Uiso calc 1
C C1 0.6303(11) 0.6583(11) 0.9648(3) 0.040(3) Uani d 1
C C2 0.6801(9) 0.7807(10) 0.9514(3) 0.032(3) Uani d 1
H H3 0.663814 0.827554 0.967301 0.038 Uiso calc 1
C C3 0.6265(11) 0.7813(11) 0.9182(3) 0.038(3) Uani d 1
C C4 0.6863(16) 0.6609(12) 0.9977(3) 0.068(5) Uani d 1
H H4 0.686247 0.720291 1.011702 0.102 Uiso calc 1
H H5 0.765992 0.678641 0.994050 0.102 Uiso calc 1
H H6 0.642562 0.585382 1.008324 0.102 Uiso calc 1
C C5 0.4999(12) 0.6031(14) 0.9708(4) 0.085(7) Uani d 1
H H7 0.465824 0.628965 0.953965 0.128 Uiso calc 1
H H8 0.486859 0.626377 0.992455 0.128 Uiso calc 1
H H9 0.463946 0.518855 0.970008 0.128 Uiso calc 1
C C6 1.0209(9) 0.8055(9) 0.8532(3) 0.027(2) Uani d 1
C C7 1.0471(10) 0.8778(10) 0.8849(3) 0.029(3) Uani d 1
H H10 1.120632 0.952524 0.881675 0.035 Uiso calc 1
C C8 1.0601(10) 0.8176(12) 0.9153(3) 0.037(3) Uani d 1
C C9 1.0377(10) 0.8831(10) 0.8228(3) 0.035(3) Uani d 1
H H11 1.009751 0.834877 0.803134 0.052 Uiso calc 1
H H12 1.119818 0.939956 0.820246 0.052 Uiso calc 1
H H13 0.993979 0.923305 0.825958 0.052 Uiso calc 1
C C10 1.1063(11) 0.7607(12) 0.8494(3) 0.042(3) Uani d 1
H H14 1.102012 0.715417 0.868823 0.062 Uiso calc 1
H H15 1.184923 0.826245 0.847218 0.062 Uiso calc 1
H H16 1.086407 0.711801 0.829912 0.062 Uiso calc 1
C C11 0.8638(9) 0.9573(9) 0.9350(3) 0.026(2) Uani d 1
H H17 0.878655 1.010728 0.953557 0.032 Uiso calc 1
H H18 0.814863 0.967750 0.918794 0.032 Uiso calc 1
C C12 0.9770(9) 0.9818(9) 0.9194(3) 0.027(2) Uani d 1
H H19 1.019502 1.062701 0.911646 0.033 Uiso calc 1
H H20 1.025490 0.971550 0.935900 0.033 Uiso calc 1
In In2 0.34944(6) 0.22759(7) 0.82384(2) 0.02266(15) Uani d 1
S S3 0.1940(2) 0.2254(3) 0.85610(7) 0.0323(6) Uani d 1
S S4 0.3096(2) 0.1226(2) 0.77141(7) 0.0306(6) Uani d 1
O O5 0.4002(7) 0.4056(6) 0.80704(17) 0.0271(17) Uani d 1
O O6 0.4370(7) 0.5739(6) 0.82628(19) 0.0348(18) Uani d 1
O O7 0.3722(7) 0.0880(6) 0.84732(18) 0.0313(18) Uani d 1
O O8 0.4689(10) -0.0044(9) 0.8399(2) 0.063(3) Uani d 1
N N3 0.4638(7) 0.3538(7) 0.8655(2) 0.0229(19) Uani d 1
H H21 0.451572 0.312942 0.886897 0.027 Uiso calc 1
N N4 0.5322(7) 0.2652(8) 0.8117(2) 0.0242(19) Uani d 1
H H22 0.562013 0.316957 0.792149 0.029 Uiso calc 1
C C13 0.2865(10) 0.3614(10) 0.8788(2) 0.028(2) Uani d 1
C C14 0.4140(9) 0.4287(9) 0.8654(2) 0.023(2) Uani d 1
H H23 0.461017 0.495837 0.880143 0.027 Uiso calc 1
C C15 0.4158(9) 0.4756(9) 0.8300(3) 0.027(2) Uani d 1
C C16 0.2322(11) 0.4381(11) 0.8759(3) 0.045(3) Uani d 1
H H24 0.282744 0.512744 0.886372 0.067 Uiso calc 1
H H25 0.156812 0.400525 0.886813 0.067 Uiso calc 1
H H26 0.222369 0.450132 0.852761 0.067 Uiso calc 1
C C17 0.2885(12) 0.3313(12) 0.9145(3) 0.046(3) Uani d 1
H H27 0.210882 0.298994 0.923740 0.069 Uiso calc 1
H H28 0.342075 0.401185 0.926555 0.069 Uiso calc 1
H H29 0.314021 0.274389 0.916126 0.069 Uiso calc 1
C C18 0.4420(9) 0.1085(9) 0.7708(3) 0.028(2) Uani d 1
C C19 0.5108(9) 0.1489(9) 0.8030(2) 0.025(2) Uani d 1
H H30 0.586346 0.151408 0.800223 0.030 Uiso calc 1
C C20 0.4461(10) 0.0713(10) 0.8322(3) 0.028(3) Uani d 1
C C21 0.5170(10) 0.1775(11) 0.7428(3) 0.043(3) Uani d 1
H H31 0.480582 0.139642 0.722148 0.064 Uiso calc 1
H H32 0.592557 0.182916 0.744730 0.064 Uiso calc 1
H H33 0.526838 0.255237 0.743285 0.064 Uiso calc 1
C C22 0.4031(12) -0.0186(12) 0.7649(4) 0.051(4) Uani d 1
H H34 0.469973 -0.029856 0.766225 0.077 Uiso calc 1
H H35 0.367886 -0.041476 0.743185 0.077 Uiso calc 1
H H36 0.346407 -0.066009 0.781630 0.077 Uiso calc 1
C C23 0.5872(9) 0.4109(10) 0.8548(3) 0.029(3) Uani d 1
H H37 0.638691 0.447520 0.873822 0.035 Uiso calc 1
H H38 0.602681 0.471723 0.838469 0.035 Uiso calc 1
C C24 0.6097(10) 0.3215(10) 0.8401(3) 0.029(3) Uani d 1
H H39 0.691178 0.358266 0.832825 0.035 Uiso calc 1
H H40 0.596894 0.262602 0.856765 0.035 Uiso calc 1
In In3 -0.13343(6) 0.17065(8) 0.73892(2) 0.02185(14) Uani d 1
S S5 -0.1703(2) 0.3022(2) 0.77206(7) 0.0308(6) Uani d 1
S S6 -0.2282(3) 0.1041(3) 0.68549(7) 0.0351(7) Uani d 1
O O9 0.0452(7) 0.3234(6) 0.73069(17) 0.0289(17) Uani d 1
O O10 0.1861(7) 0.4659(6) 0.75994(19) 0.0347(18) Uani d 1
O O11 -0.2611(6) -0.0034(6) 0.76053(17) 0.0261(17) Uani d 1
O O12 -0.3270(7) -0.1895(6) 0.75325(19) 0.036(2) Uani d 1
N N5 -0.0180(7) 0.1818(7) 0.78292(19) 0.0194(18) Uani d 1
H H41 -0.066650 0.135336 0.801817 0.023 Uiso calc 1
N N6 -0.0708(7) 0.0411(7) 0.7257(2) 0.0221(19) Uani d 1
H H42 -0.016880 0.070319 0.706603 0.026 Uiso calc 1
C C25 -0.0551(10) 0.3344(10) 0.8029(2) 0.030(3) Uani d 1
C C26 0.0370(9) 0.3050(8) 0.7900(2) 0.021(2) Uani d 1
H H43 0.097303 0.325151 0.807223 0.025 Uiso calc 1
C C27 0.0946(9) 0.3704(9) 0.7587(2) 0.022(2) Uani d 1
C C28 -0.2273(9) -0.0331(9) 0.6844(2) 0.026(2) Uani d 1
C C29 -0.1800(10) -0.0591(10) 0.7162(3) 0.028(2) Uani d 1
H H44 -0.167937 -0.126154 0.712289 0.033 Uiso calc 1
C C30 -0.2618(9) -0.0860(9) 0.7457(2) 0.024(2) Uani d 1
C C31 -0.1144(12) 0.2625(11) 0.8339(3) 0.044(3) Uani d 1
H H45 -0.165375 0.288046 0.843306 0.065 Uiso calc 1
H H46 -0.055518 0.273357 0.850047 0.065 Uiso calc 1
H H47 -0.159927 0.180604 0.828078 0.065 Uiso calc 1
C C32 0.0022(10) 0.4622(10) 0.8117(3) 0.034(3) Uani d 1
H H48 0.069281 0.483261 0.825701 0.051 Uiso calc 1
H H49 -0.053199 0.476967 0.823348 0.051 Uiso calc 1
H H50 0.027173 0.508517 0.791598 0.051 Uiso calc 1
C C33 -0.1499(10) -0.0291(11) 0.6550(3) 0.038(3) Uani d 1
H H51 -0.169047 0.000816 0.635522 0.057 Uiso calc 1
H H52 -0.163971 -0.107060 0.650567 0.057 Uiso calc 1
H H53 -0.068425 0.021585 0.660578 0.057 Uiso calc 1
C C34 -0.3502(11) -0.1318(11) 0.6782(3) 0.037(3) Uani d 1
H H54 -0.401065 -0.133609 0.695701 0.056 Uiso calc 1
H H55 -0.350599 -0.205282 0.677704 0.056 Uiso calc 1
H H56 -0.377681 -0.119792 0.657087 0.056 Uiso calc 1
C C35 0.0593(9) 0.1384(9) 0.7720(2) 0.024(2) Uani d 1
H H57 0.098280 0.127573 0.791194 0.029 Uiso calc 1
H H58 0.119188 0.194980 0.757107 0.029 Uiso calc 1
C C36 -0.0134(9) 0.0227(10) 0.7542(3) 0.027(2) Uani d 1
H H59 0.036840 -0.007621 0.746796 0.032 Uiso calc 1
H H60 -0.072109 -0.034405 0.769331 0.032 Uiso calc 1
In In4 -0.18314(6) 0.59570(7) 0.65354(2) 0.02535(16) Uani d 1
S S7 -0.0320(3) 0.7584(3) 0.68434(7) 0.0351(7) Uani d 1
S S8 -0.2528(3) 0.6289(3) 0.60124(7) 0.0321(6) Uani d 1
O O13 -0.0478(7) 0.5516(7) 0.63979(19) 0.0339(19) Uani d 1
O O14 0.0914(7) 0.5306(9) 0.6622(2) 0.047(2) Uani d 1
O O15 -0.3502(6) 0.5629(7) 0.67759(18) 0.0310(18) Uani d 1
O O16 -0.5409(7) 0.4567(8) 0.6707(2) 0.043(2) Uani d 1
N N7 -0.1691(8) 0.4860(8) 0.6964(2) 0.029(2) Uani d 1
H H61 -0.203082 0.497552 0.716836 0.035 Uiso calc 1
N N8 -0.3235(8) 0.4063(7) 0.6420(2) 0.024(2) Uani d 1
H H62 -0.299978 0.377320 0.622589 0.029 Uiso calc 1
C C37 0.0075(12) 0.6721(11) 0.7113(3) 0.038(3) Uani d 1
C C38 -0.0429(9) 0.5446(10) 0.6992(3) 0.029(2) Uani d 1
H H63 -0.020233 0.501190 0.714597 0.035 Uiso calc 1
C C39 0.0036(10) 0.5445(10) 0.6642(3) 0.033(3) Uani d 1
C C40 -0.0394(14) 0.6701(12) 0.7462(3) 0.057(4) Uani d 1
H H64 0.006629 0.746191 0.756382 0.086 Uiso calc 1
H H65 -0.034226 0.611835 0.759493 0.086 Uiso calc 1
H H66 -0.120161 0.651083 0.744763 0.086 Uiso calc 1
C C41 0.1398(11) 0.7278(12) 0.7128(4) 0.055(4) Uani d 1
H H67 0.160570 0.687976 0.729279 0.082 Uiso calc 1
H H68 0.174052 0.809434 0.718795 0.082 Uiso calc 1
H H69 0.168956 0.721533 0.691366 0.082 Uiso calc 1
C C42 -0.3958(11) 0.4935(11) 0.6007(3) 0.033(3) Uani d 1
C C43 -0.4215(10) 0.4229(10) 0.6334(3) 0.026(2) Uani d 1
H H70 -0.492496 0.345801 0.630512 0.032 Uiso calc 1
C C44 -0.4385(10) 0.4851(10) 0.6624(3) 0.028(3) Uani d 1
C C45 -0.3969(12) 0.4173(11) 0.5730(3) 0.046(3) Uani d 1
H H71 -0.400051 0.450866 0.551965 0.069 Uiso calc 1
H H72 -0.464694 0.340040 0.575175 0.069 Uiso calc 1
H H73 -0.326606 0.411685 0.573966 0.069 Uiso calc 1
C C46 -0.4874(10) 0.5252(12) 0.5951(3) 0.042(3) Uani d 1
H H74 -0.563671 0.455367 0.595757 0.063 Uiso calc 1
H H75 -0.475810 0.562283 0.573634 0.063 Uiso calc 1
H H76 -0.482690 0.578770 0.612224 0.063 Uiso calc 1
C C47 -0.2303(10) 0.3659(9) 0.6871(3) 0.032(3) Uani d 1
H H77 -0.244749 0.318052 0.706984 0.038 Uiso calc 1
H H78 -0.181155 0.350620 0.672214 0.038 Uiso calc 1
C C48 -0.3431(11) 0.3307(10) 0.6706(3) 0.033(3) Uani d 1
H H79 -0.378877 0.249331 0.663362 0.039 Uiso calc 1
H H80 -0.396364 0.337027 0.686189 0.039 Uiso calc 1
Na Na1 0.5474(4) 0.7552(4) 0.84934(10) 0.0300(10) Uani d 1
Na Na2 0.3897(4) 0.5160(4) 0.76279(11) 0.0357(11) Uani d 1
Na Na3 0.1789(4) 0.4514(4) 0.69228(12) 0.0394(11) Uani d 1
Na Na4 0.0712(5) 0.5601(5) 0.59539(13) 0.0503(14) Uani d 1
O O17 0.7134(8) 0.7753(9) 0.8184(2) 0.049(2) Uani d 1
H H81 0.734(10) 0.724(8) 0.819(2) 0.059 Uiso d 1
H H82 0.705(12) 0.786(10) 0.7979(10) 0.059 Uiso d 1
O O18 0.6165(11) 0.9304(11) 0.8206(3) 0.079(4) Uani d 1
H H83 0.640(12) 0.938(12) 0.8008(15) 0.095 Uiso d 1
H H84 0.576(12) 0.964(13) 0.822(3) 0.095 Uiso d 1
O O19 0.3735(8) 0.7639(8) 0.8570(2) 0.040(2) Uani d 1
H H85 0.386(9) 0.831(3) 0.855(3) 0.047 Uiso d 1
H H86 0.316(7) 0.715(6) 0.847(3) 0.047 Uiso d 1
O O20 0.5833(7) 0.5857(7) 0.7402(2) 0.0376(19) Uani d 1
H H87 0.595(10) 0.590(8) 0.7194(8) 0.045 Uiso d 1
H H88 0.601(6) 0.653(3) 0.747(2) 0.045 Uiso d 1
O O21 0.4313(8) 0.7105(8) 0.7502(2) 0.049(2) Uani d 1
H H89 0.504(3) 0.741(6) 0.753(2) 0.058 Uiso d 1
H H90 0.414(9) 0.697(6) 0.7301(10) 0.058 Uiso d 1
O O22 0.3332(8) 0.3489(8) 0.7291(2) 0.046(2) Uani d 1
H H91 0.373(9) 0.377(10) 0.7118(18) 0.056 Uiso d 1
H H92 0.361(8) 0.310(8) 0.739(2) 0.056 Uiso d 1
O O23 0.3678(9) 0.6011(10) 0.6896(3) 0.068(3) Uani d 1
H H93 0.354(6) 0.630(8) 0.673(2) 0.082 Uiso d 1
H H94 0.422(10) 0.586(13) 0.685(3) 0.082 Uiso d 1
O O24 0.2237(8) 0.3419(8) 0.6576(2) 0.051(2) Uani d 1
H H95 0.231(9) 0.375(7) 0.6385(12) 0.061 Uiso d 1
H H96 0.293(4) 0.347(8) 0.659(3) 0.061 Uiso d 1
O O25 0.2531(10) 0.5569(9) 0.5924(3) 0.071(3) Uani d 1
H H97 0.260(15) 0.574(10) 0.5718(11) 0.086 Uiso d 1
H H98 0.227(14) 0.485(3) 0.594(3) 0.086 Uiso d 1
O O26 -0.0207(8) 0.3605(9) 0.5793(2) 0.050(2) Uani d 1
H H99 -0.053(6) 0.346(9) 0.5593(9) 0.060 Uiso d 1
H H100 0.036(7) 0.347(11) 0.576(2) 0.060 Uiso d 1
O O27 -0.0495(14) 0.6058(17) 0.5599(3) 0.117(6) Uani d 1
H H101 -0.117(6) 0.591(16) 0.565(4) 0.140 Uiso d 1
H H102 -0.055(13) 0.564(15) 0.543(3) 0.140 Uiso d 1
O O28 0.5054(9) 0.2466(9) 0.9336(3) 0.069(3) Uani d 1
H H103 0.454(7) 0.179(3) 0.9274(18) 0.082 Uiso d 1
H H104 0.475(10) 0.267(8) 0.949(2) 0.082 Uiso d 1
O O29 0.6791(10) 0.4671(10) 0.7679(4) 0.082(4) Uani d 1
H H105 0.653(14) 0.513(11) 0.764(4) 0.098 Uiso d 1
H H106 0.726(12) 0.494(12) 0.784(3) 0.098 Uiso d 1
O O30 0.2701(9) 0.6871(9) 0.7946(2) 0.057(3) Uani d 1
H H107 0.228(10) 0.612(3) 0.792(3) 0.068 Uiso d 1
H H108 0.308(9) 0.710(9) 0.7759(17) 0.068 Uiso d 1
O O31 0.1417(9) 0.1217(10) 0.6826(3) 0.068(3) Uani d 1
H H109 0.140(10) 0.176(6) 0.671(3) 0.082 Uiso d 1
H H110 0.201(9) 0.161(7) 0.696(3) 0.082 Uiso d 1
O O32 0.8588(8) 0.9988(8) 0.8422(3) 0.052(2) Uani d 1
H H111 0.798(5) 1.006(9) 0.848(2) 0.062 Uiso d 1
H H112 0.826(7) 0.932(6) 0.833(3) 0.062 Uiso d 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
In In -0.7276 1.3100 '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'
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'
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'
Na Na 0.0362 0.0249 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O1 In1 O3 . . 156.3(3)
O1 In1 N1 . . 72.5(3)
O3 In1 N1 . . 86.6(3)
O1 In1 N2 . . 90.4(3)
O3 In1 N2 . . 73.3(3)
N1 In1 N2 . . 75.7(3)
O1 In1 S1 . . 86.5(2)
O3 In1 S1 . . 102.6(2)
N1 In1 S1 . . 83.7(2)
N2 In1 S1 . . 159.2(2)
O1 In1 S2 . . 105.5(2)
O3 In1 S2 . . 88.9(2)
N1 In1 S2 . . 155.7(2)
N2 In1 S2 . . 80.2(2)
S1 In1 S2 . . 120.52(10)
C1 S1 In1 . . 94.9(4)
C6 S2 In1 . . 96.5(3)
C3 O1 In1 . . 112.2(7)
C3 O1 Na1 . . 101.9(7)
In1 O1 Na1 . . 143.0(4)
C3 O2 Na4 . 3_565 136.8(10)
C3 O2 Na1 . . 85.2(7)
Na4 O2 Na1 3_565 . 113.5(4)
C8 O3 In1 . . 114.1(7)
C2 N1 C11 . . 115.3(9)
C2 N1 In1 . . 99.1(6)
C11 N1 In1 . . 108.4(6)
C2 N1 H1 . . 111.1
C11 N1 H1 . . 111.1
In1 N1 H1 . . 111.1
C7 N2 C12 . . 114.9(9)
C7 N2 In1 . . 99.4(6)
C12 N2 In1 . . 109.9(6)
C7 N2 H2 . . 110.7
C12 N2 H2 . . 110.7
In1 N2 H2 . . 110.7
C2 C1 C4 . . 110.1(10)
C2 C1 C5 . . 110.7(13)
C4 C1 C5 . . 107.1(12)
C2 C1 S1 . . 113.6(8)
C4 C1 S1 . . 106.5(10)
C5 C1 S1 . . 108.5(9)
N1 C2 C1 . . 110.5(10)
N1 C2 C3 . . 108.1(9)
C1 C2 C3 . . 111.6(10)
N1 C2 H3 . . 108.9
C1 C2 H3 . . 108.9
C3 C2 H3 . . 108.9
O2 C3 O1 . . 122.5(12)
O2 C3 C2 . . 121.1(11)
O1 C3 C2 . . 116.3(10)
O2 C3 Na1 . . 70.1(7)
O1 C3 Na1 . . 52.5(6)
C2 C3 Na1 . . 167.8(8)
C1 C4 H4 . . 109.5
C1 C4 H5 . . 109.5
H4 C4 H5 . . 109.5
C1 C4 H6 . . 109.5
H4 C4 H6 . . 109.5
H5 C4 H6 . . 109.5
C1 C5 H7 . . 109.5
C1 C5 H8 . . 109.5
H7 C5 H8 . . 109.5
C1 C5 H9 . . 109.5
H7 C5 H9 . . 109.5
H8 C5 H9 . . 109.5
C10 C6 C7 . . 110.3(10)
C10 C6 C9 . . 106.9(9)
C7 C6 C9 . . 109.7(9)
C10 C6 S2 . . 107.8(8)
C7 C6 S2 . . 112.8(8)
C9 C6 S2 . . 109.2(8)
N2 C7 C8 . . 107.2(9)
N2 C7 C6 . . 110.7(9)
C8 C7 C6 . . 113.4(10)
N2 C7 H10 . . 108.5
C8 C7 H10 . . 108.5
C6 C7 H10 . . 108.5
O4 C8 O3 . . 124.5(12)
O4 C8 C7 . . 118.7(12)
O3 C8 C7 . . 116.8(10)
C6 C9 H11 . . 109.5
C6 C9 H12 . . 109.5
H11 C9 H12 . . 109.5
C6 C9 H13 . . 109.5
H11 C9 H13 . . 109.5
H12 C9 H13 . . 109.5
C6 C10 H14 . . 109.5
C6 C10 H15 . . 109.5
H14 C10 H15 . . 109.5
C6 C10 H16 . . 109.5
H14 C10 H16 . . 109.5
H15 C10 H16 . . 109.5
N1 C11 C12 . . 107.2(8)
N1 C11 H17 . . 110.3
C12 C11 H17 . . 110.3
N1 C11 H18 . . 110.3
C12 C11 H18 . . 110.3
H17 C11 H18 . . 108.5
N2 C12 C11 . . 110.1(9)
N2 C12 H19 . . 109.6
C11 C12 H19 . . 109.6
N2 C12 H20 . . 109.6
C11 C12 H20 . . 109.6
H19 C12 H20 . . 108.2
O5 In2 O7 . . 157.0(3)
O5 In2 N4 . . 88.7(3)
O7 In2 N4 . . 72.7(3)
O5 In2 N3 . . 73.4(3)
O7 In2 N3 . . 88.7(3)
N4 In2 N3 . . 76.0(3)
O5 In2 S3 . . 89.0(2)
O7 In2 S3 . . 103.1(2)
N4 In2 S3 . . 157.7(2)
N3 In2 S3 . . 82.1(2)
O5 In2 S4 . . 101.8(2)
O7 In2 S4 . . 88.7(2)
N4 In2 S4 . . 80.8(2)
N3 In2 S4 . . 156.4(2)
S3 In2 S4 . . 121.30(10)
C13 S3 In2 . . 96.4(4)
C18 S4 In2 . . 97.0(4)
C15 O5 In2 . . 114.2(7)
C15 O5 Na2 . . 98.2(6)
In2 O5 Na2 . . 144.5(4)
C15 O6 Na1 . . 140.2(8)
C15 O6 Na2 . . 85.1(7)
Na1 O6 Na2 . . 128.9(3)
C20 O7 In2 . . 112.1(7)
C14 N3 C23 . . 114.5(9)
C14 N3 In2 . . 97.8(6)
C23 N3 In2 . . 108.2(6)
C14 N3 H21 . . 111.8
C23 N3 H21 . . 111.8
In2 N3 H21 . . 111.8
C19 N4 C24 . . 116.1(8)
C19 N4 In2 . . 101.4(6)
C24 N4 In2 . . 109.9(6)
C19 N4 H22 . . 109.7
C24 N4 H22 . . 109.7
In2 N4 H22 . . 109.7
C17 C13 C16 . . 109.3(10)
C17 C13 C14 . . 109.1(9)
C16 C13 C14 . . 109.4(10)
C17 C13 S3 . . 108.2(9)
C16 C13 S3 . . 108.1(8)
C14 C13 S3 . . 112.7(7)
N3 C14 C15 . . 110.9(8)
N3 C14 C13 . . 110.1(9)
C15 C14 C13 . . 110.1(8)
N3 C14 H23 . . 108.6
C15 C14 H23 . . 108.6
C13 C14 H23 . . 108.6
O6 C15 O5 . . 125.0(11)
O6 C15 C14 . . 119.9(10)
O5 C15 C14 . . 115.0(9)
O6 C15 Na2 . . 69.9(6)
O5 C15 Na2 . . 55.7(5)
C14 C15 Na2 . . 169.1(7)
C13 C16 H24 . . 109.5
C13 C16 H25 . . 109.5
H24 C16 H25 . . 109.5
C13 C16 H26 . . 109.5
H24 C16 H26 . . 109.5
H25 C16 H26 . . 109.5
C13 C17 H27 . . 109.5
C13 C17 H28 . . 109.5
H27 C17 H28 . . 109.5
C13 C17 H29 . . 109.5
H27 C17 H29 . . 109.5
H28 C17 H29 . . 109.5
C21 C18 C22 . . 108.5(10)
C21 C18 C19 . . 109.7(9)
C22 C18 C19 . . 109.6(9)
C21 C18 S4 . . 108.9(8)
C22 C18 S4 . . 107.5(8)
C19 C18 S4 . . 112.5(8)
N4 C19 C20 . . 105.8(8)
N4 C19 C18 . . 110.0(8)
C20 C19 C18 . . 113.0(9)
N4 C19 H30 . . 109.3
C20 C19 H30 . . 109.3
C18 C19 H30 . . 109.3
O8 C20 O7 . . 123.4(11)
O8 C20 C19 . . 117.7(10)
O7 C20 C19 . . 118.9(10)
C18 C21 H31 . . 109.5
C18 C21 H32 . . 109.5
H31 C21 H32 . . 109.5
C18 C21 H33 . . 109.5
H31 C21 H33 . . 109.5
H32 C21 H33 . . 109.5
C18 C22 H34 . . 109.5
C18 C22 H35 . . 109.5
H34 C22 H35 . . 109.5
C18 C22 H36 . . 109.5
H34 C22 H36 . . 109.5
H35 C22 H36 . . 109.5
N3 C23 C24 . . 108.7(9)
N3 C23 H37 . . 110.0
C24 C23 H37 . . 110.0
N3 C23 H38 . . 110.0
C24 C23 H38 . . 110.0
H37 C23 H38 . . 108.3
N4 C24 C23 . . 110.5(9)
N4 C24 H39 . . 109.5
C23 C24 H39 . . 109.5
N4 C24 H40 . . 109.5
C23 C24 H40 . . 109.5
H39 C24 H40 . . 108.1
O9 In3 O11 . . 154.0(3)
O9 In3 N5 . . 71.9(3)
O11 In3 N5 . . 84.2(3)
O9 In3 N6 . . 91.6(3)
O11 In3 N6 . . 72.1(3)
N5 In3 N6 . . 75.7(3)
O9 In3 S6 . . 108.4(2)
O11 In3 S6 . . 89.2(2)
N5 In3 S6 . . 156.3(2)
N6 In3 S6 . . 80.7(2)
O9 In3 S5 . . 86.3(2)
O11 In3 S5 . . 101.7(2)
N5 In3 S5 . . 83.9(2)
N6 In3 S5 . . 159.0(2)
S6 In3 S5 . . 119.79(10)
C25 S5 In3 . . 95.7(3)
C28 S6 In3 . . 97.1(3)
C27 O9 In3 . . 110.8(6)
C27 O9 Na3 . . 102.4(6)
In3 O9 Na3 . . 146.3(4)
C27 O10 Na2 . . 131.6(7)
C27 O10 Na3 . . 84.5(6)
Na2 O10 Na3 . . 93.5(3)
C30 O11 In3 . . 112.7(6)
C26 N5 C35 . . 116.4(8)
C26 N5 In3 . . 99.8(6)
C35 N5 In3 . . 108.3(6)
C26 N5 H41 . . 110.6
C35 N5 H41 . . 110.6
In3 N5 H41 . . 110.6
C29 N6 C36 . . 114.9(8)
C29 N6 In3 . . 100.2(6)
C36 N6 In3 . . 110.5(6)
C29 N6 H42 . . 110.3
C36 N6 H42 . . 110.3
In3 N6 H42 . . 110.3
C32 C25 C31 . . 108.5(9)
C32 C25 C26 . . 110.1(9)
C31 C25 C26 . . 110.1(9)
C32 C25 S5 . . 108.1(8)
C31 C25 S5 . . 107.6(8)
C26 C25 S5 . . 112.3(7)
N5 C26 C27 . . 107.8(8)
N5 C26 C25 . . 109.6(9)
C27 C26 C25 . . 112.1(8)
N5 C26 H43 . . 109.1
C27 C26 H43 . . 109.1
C25 C26 H43 . . 109.1
O10 C27 O9 . . 121.8(9)
O10 C27 C26 . . 120.4(9)
O9 C27 C26 . . 117.9(9)
O10 C27 Na3 . . 70.3(6)
O9 C27 Na3 . . 51.7(5)
C26 C27 Na3 . . 168.7(7)
C34 C28 C29 . . 109.0(9)
C34 C28 C33 . . 108.0(9)
C29 C28 C33 . . 108.2(9)
C34 C28 S6 . . 108.9(8)
C29 C28 S6 . . 114.0(7)
C33 C28 S6 . . 108.5(8)
N6 C29 C30 . . 106.0(9)
N6 C29 C28 . . 110.4(9)
C30 C29 C28 . . 112.5(9)
N6 C29 H44 . . 109.3
C30 C29 H44 . . 109.3
C28 C29 H44 . . 109.3
O12 C30 O11 . . 123.2(10)
O12 C30 C29 . . 118.2(10)
O11 C30 C29 . . 118.6(9)
C25 C31 H45 . . 109.5
C25 C31 H46 . . 109.5
H45 C31 H46 . . 109.5
C25 C31 H47 . . 109.5
H45 C31 H47 . . 109.5
H46 C31 H47 . . 109.5
C25 C32 H48 . . 109.5
C25 C32 H49 . . 109.5
H48 C32 H49 . . 109.5
C25 C32 H50 . . 109.5
H48 C32 H50 . . 109.5
H49 C32 H50 . . 109.5
C28 C33 H51 . . 109.5
C28 C33 H52 . . 109.5
H51 C33 H52 . . 109.5
C28 C33 H53 . . 109.5
H51 C33 H53 . . 109.5
H52 C33 H53 . . 109.5
C28 C34 H54 . . 109.5
C28 C34 H55 . . 109.5
H54 C34 H55 . . 109.5
C28 C34 H56 . . 109.5
H54 C34 H56 . . 109.5
H55 C34 H56 . . 109.5
N5 C35 C36 . . 108.8(8)
N5 C35 H57 . . 109.9
C36 C35 H57 . . 109.9
N5 C35 H58 . . 109.9
C36 C35 H58 . . 109.9
H57 C35 H58 . . 108.3
N6 C36 C35 . . 108.9(9)
N6 C36 H59 . . 109.9
C35 C36 H59 . . 109.9
N6 C36 H60 . . 109.9
C35 C36 H60 . . 109.9
H59 C36 H60 . . 108.3
O13 In4 O15 . . 154.7(3)
O13 In4 N8 . . 88.9(3)
O15 In4 N8 . . 72.4(3)
O13 In4 N7 . . 72.2(3)
O15 In4 N7 . . 86.3(3)
N8 In4 N7 . . 75.1(3)
O13 In4 S7 . . 86.9(2)
O15 In4 S7 . . 104.1(2)
N8 In4 S7 . . 158.3(2)
N7 In4 S7 . . 83.4(2)
O13 In4 S8 . . 105.0(2)
O15 In4 S8 . . 89.2(2)
N8 In4 S8 . . 81.3(2)
N7 In4 S8 . . 156.3(2)
S7 In4 S8 . . 120.31(10)
C37 S7 In4 . . 96.8(4)
C42 S8 In4 . . 97.6(3)
C39 O13 In4 . . 111.7(7)
C39 O13 Na4 . . 103.5(7)
In4 O13 Na4 . . 142.1(4)
C39 O14 Na3 . . 138.6(8)
C39 O14 Na4 . . 83.3(7)
Na3 O14 Na4 . . 134.3(4)
C44 O15 In4 . . 111.5(7)
C47 N7 C38 . . 118.4(9)
C47 N7 In4 . . 108.9(7)
C38 N7 In4 . . 98.9(6)
C47 N7 H61 . . 110.0
C38 N7 H61 . . 110.0
In4 N7 H61 . . 110.0
C43 N8 C48 . . 115.1(9)
C43 N8 In4 . . 100.2(6)
C48 N8 In4 . . 110.8(7)
C43 N8 H62 . . 110.1
C48 N8 H62 . . 110.1
In4 N8 H62 . . 110.1
C41 C37 C40 . . 109.2(11)
C41 C37 C38 . . 107.7(11)
C40 C37 C38 . . 108.8(10)
C41 C37 S7 . . 109.8(9)
C40 C37 S7 . . 108.5(10)
C38 C37 S7 . . 112.8(8)
N7 C38 C39 . . 106.3(8)
N7 C38 C37 . . 111.0(10)
C39 C38 C37 . . 109.7(9)
N7 C38 H63 . . 109.9
C39 C38 H63 . . 109.9
C37 C38 H63 . . 109.9
O13 C39 O14 . . 122.8(11)
O13 C39 C38 . . 120.1(11)
O14 C39 C38 . . 117.1(10)
O13 C39 Na4 . . 52.1(6)
O14 C39 Na4 . . 71.0(6)
C38 C39 Na4 . . 171.6(8)
C37 C40 H64 . . 109.5
C37 C40 H65 . . 109.5
H64 C40 H65 . . 109.5
C37 C40 H66 . . 109.5
H64 C40 H66 . . 109.5
H65 C40 H66 . . 109.5
C37 C41 H67 . . 109.5
C37 C41 H68 . . 109.5
H67 C41 H68 . . 109.5
C37 C41 H69 . . 109.5
H67 C41 H69 . . 109.5
H68 C41 H69 . . 109.5
C46 C42 C45 . . 109.9(10)
C46 C42 C43 . . 109.6(9)
C45 C42 C43 . . 107.7(10)
C46 C42 S8 . . 108.3(9)
C45 C42 S8 . . 108.8(8)
C43 C42 S8 . . 112.6(8)
N8 C43 C44 . . 106.4(9)
N8 C43 C42 . . 110.4(9)
C44 C43 C42 . . 112.3(9)
N8 C43 H70 . . 109.2
C44 C43 H70 . . 109.2
C42 C43 H70 . . 109.2
O16 C44 O15 . . 122.2(10)
O16 C44 C43 . . 118.4(10)
O15 C44 C43 . . 119.4(10)
C42 C45 H71 . . 109.5
C42 C45 H72 . . 109.5
H71 C45 H72 . . 109.5
C42 C45 H73 . . 109.5
H71 C45 H73 . . 109.5
H72 C45 H73 . . 109.5
C42 C46 H74 . . 109.5
C42 C46 H75 . . 109.5
H74 C46 H75 . . 109.5
C42 C46 H76 . . 109.5
H74 C46 H76 . . 109.5
H75 C46 H76 . . 109.5
N7 C47 C48 . . 112.9(9)
N7 C47 H77 . . 109.0
C48 C47 H77 . . 109.0
N7 C47 H78 . . 109.0
C48 C47 H78 . . 109.0
H77 C47 H78 . . 107.8
N8 C48 C47 . . 109.6(9)
N8 C48 H79 . . 109.8
C47 C48 H79 . . 109.8
N8 C48 H80 . . 109.8
C47 C48 H80 . . 109.8
H79 C48 H80 . . 108.2
O6 Na1 O18 . . 124.5(4)
O6 Na1 O1 . . 115.3(3)
O18 Na1 O1 . . 112.6(5)
O6 Na1 O19 . . 88.7(3)
O18 Na1 O19 . . 85.7(4)
O1 Na1 O19 . . 125.3(3)
O6 Na1 O17 . . 88.5(3)
O18 Na1 O17 . . 75.6(4)
O1 Na1 O17 . . 77.9(3)
O19 Na1 O17 . . 155.0(3)
O6 Na1 O2 . . 121.1(4)
O18 Na1 O2 . . 110.5(5)
O1 Na1 O2 . . 50.3(3)
O19 Na1 O2 . . 75.0(3)
O17 Na1 O2 . . 126.9(3)
O6 Na1 C3 . . 120.8(4)
O18 Na1 C3 . . 114.6(5)
O1 Na1 C3 . . 25.6(3)
O19 Na1 C3 . . 99.6(4)
O17 Na1 C3 . . 103.1(4)
O2 Na1 C3 . . 24.7(3)
O5 Na2 O22 . . 87.0(3)
O5 Na2 O21 . . 140.6(3)
O22 Na2 O21 . . 132.2(4)
O5 Na2 O20 . . 98.2(3)
O22 Na2 O20 . . 85.4(3)
O21 Na2 O20 . . 83.1(3)
O5 Na2 O10 . . 105.5(3)
O22 Na2 O10 . . 85.9(3)
O21 Na2 O10 . . 84.9(3)
O20 Na2 O10 . . 154.2(3)
O5 Na2 O6 . . 50.9(2)
O22 Na2 O6 . . 137.7(3)
O21 Na2 O6 . . 90.1(3)
O20 Na2 O6 . . 101.6(3)
O10 Na2 O6 . . 101.1(3)
O5 Na2 C15 . . 26.1(3)
O22 Na2 C15 . . 112.8(3)
O21 Na2 C15 . . 115.0(4)
O20 Na2 C15 . . 103.2(3)
O10 Na2 C15 . . 102.6(3)
O6 Na2 C15 . . 25.0(3)
O5 Na2 Na3 . . 134.3(3)
O22 Na2 Na3 . . 60.2(3)
O21 Na2 Na3 . . 80.2(3)
O20 Na2 Na3 . . 108.8(3)
O10 Na2 Na3 . . 46.4(2)
O6 Na2 Na3 . . 146.5(2)
C15 Na2 Na3 . . 146.1(3)
O5 Na2 H88 . . 104(2)
O22 Na2 H88 . . 103.9(9)
O21 Na2 H88 . . 66.5(16)
O20 Na2 H88 . . 19.4(8)
O10 Na2 H88 . . 149(2)
O6 Na2 H88 . . 91.3(19)
C15 Na2 H88 . . 101(2)
Na3 Na2 H88 . . 113(2)
O5 Na2 H89 . . 129.7(17)
O22 Na2 H89 . . 135(2)
O21 Na2 H89 . . 18.9(9)
O20 Na2 H89 . . 67.0(16)
O10 Na2 H89 . . 103.7(10)
O6 Na2 H89 . . 84(2)
C15 Na2 H89 . . 108(2)
Na3 Na2 H89 . . 95.1(14)
H88 Na2 H89 . . 49.0(18)
O5 Na2 H90 . . 159.0(10)
O22 Na2 H90 . . 113.7(10)
O21 Na2 H90 . . 18.6(9)
O20 Na2 H90 . . 81(2)
O10 Na2 H90 . . 81(2)
O6 Na2 H90 . . 108.6(10)
C15 Na2 H90 . . 133.6(10)
Na3 Na2 H90 . . 64.3(13)
H88 Na2 H90 . . 68(3)
H89 Na2 H90 . . 30.9(9)
O14 Na3 O23 . . 99.5(4)
O14 Na3 O24 . . 108.4(4)
O23 Na3 O24 . . 90.2(4)
O14 Na3 O9 . . 108.5(3)
O23 Na3 O9 . . 140.0(4)
O24 Na3 O9 . . 106.9(4)
O14 Na3 O10 . . 120.8(3)
O23 Na3 O10 . . 90.1(4)
O24 Na3 O10 . . 130.0(4)
O9 Na3 O10 . . 51.1(3)
O14 Na3 C27 . . 118.5(3)
O23 Na3 C27 . . 114.5(4)
O24 Na3 C27 . . 120.3(4)
O9 Na3 C27 . . 26.0(3)
O10 Na3 C27 . . 25.2(2)
O14 Na3 Na2 . . 142.3(3)
O23 Na3 Na2 . . 58.3(3)
O24 Na3 Na2 . . 102.1(3)
O9 Na3 Na2 . . 82.4(2)
O10 Na3 Na2 . . 40.07(19)
C27 Na3 Na2 . . 59.3(2)
O14 Na3 H93 . . 80.7(13)
O23 Na3 H93 . . 20.0(9)
O24 Na3 H93 . . 90(3)
O9 Na3 H93 . . 157(3)
O10 Na3 H93 . . 106(2)
C27 Na3 H93 . . 131(2)
Na2 Na3 H93 . . 77.9(12)
O14 Na3 H95 . . 91.6(16)
O23 Na3 H95 . . 85(2)
O24 Na3 H95 . . 18.7(14)
O9 Na3 H95 . . 121.3(17)
O10 Na3 H95 . . 147.6(16)
C27 Na3 H95 . . 138.4(14)
Na2 Na3 H95 . . 113.9(19)
H93 Na3 H95 . . 79(4)
O2 Na4 O13 2_664 . 111.6(4)
O2 Na4 O26 2_664 . 146.7(4)
O13 Na4 O26 . . 101.3(4)
O2 Na4 O25 2_664 . 75.3(4)
O13 Na4 O25 . . 133.0(4)
O26 Na4 O25 . . 85.9(4)
O2 Na4 O27 2_664 . 82.6(6)
O13 Na4 O27 . . 87.4(4)
O26 Na4 O27 . . 94.6(5)
O25 Na4 O27 . . 138.8(5)
O2 Na4 O14 2_664 . 106.4(4)
O13 Na4 O14 . . 50.0(3)
O26 Na4 O14 . . 98.1(3)
O25 Na4 O14 . . 83.1(4)
O27 Na4 O14 . . 137.1(4)
O2 Na4 C39 2_664 . 109.6(4)
O13 Na4 C39 . . 24.3(3)
O26 Na4 C39 . . 102.4(4)
O25 Na4 C39 . . 108.7(4)
O27 Na4 C39 . . 111.4(4)
O14 Na4 C39 . . 25.7(3)
O2 Na4 H97 2_664 . 68(3)
O13 Na4 H97 . . 151.9(18)
O26 Na4 H97 . . 85(3)
O25 Na4 H97 . . 19.2(15)
O27 Na4 H97 . . 119.6(16)
O14 Na4 H97 . . 102.2(17)
C39 Na4 H97 . . 127.6(17)
Na1 O17 H81 . . 122(9)
Na1 O17 H82 . . 109(9)
H81 O17 H82 . . 107(5)
Na1 O18 H83 . . 122(9)
Na1 O18 H84 . . 116(9)
H83 O18 H84 . . 108(5)
Na1 O19 H85 . . 111(8)
Na1 O19 H86 . . 116(8)
H85 O19 H86 . . 114(5)
Na2 O20 H87 . . 121(8)
Na2 O20 H88 . . 88(4)
H87 O20 H88 . . 107(4)
Na2 O21 H89 . . 94(5)
Na2 O21 H90 . . 95(5)
H89 O21 H90 . . 111(5)
Na2 O22 H91 . . 103(9)
Na2 O22 H92 . . 105(8)
H91 O22 H92 . . 106(5)
Na3 O23 H93 . . 92(5)
Na3 O23 H94 . . 119(10)
H93 O23 H94 . . 108(5)
Na3 O24 H95 . . 103(7)
Na3 O24 H96 . . 119(7)
H95 O24 H96 . . 101(4)
Na4 O25 H97 . . 91(10)
Na4 O25 H98 . . 100(10)
H97 O25 H98 . . 107(5)
Na4 O26 H99 . . 114(7)
Na4 O26 H100 . . 105(9)
H99 O26 H100 . . 100(4)
Na4 O27 H101 . . 123(10)
Na4 O27 H102 . . 99(10)
H101 O27 H102 . . 108(5)
H103 O28 H104 . . 107(5)
H105 O29 H106 . . 108(5)
H107 O30 H108 . . 103(4)
H109 O31 H110 . . 102(4)
H111 O32 H112 . . 101(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
In1 O1 . 2.226(7)
In1 O3 . 2.231(7)
In1 N1 . 2.316(9)
In1 N2 . 2.322(9)
In1 S1 . 2.459(3)
In1 S2 . 2.474(3)
S1 C1 . 1.853(12)
S2 C6 . 1.873(12)
O1 C3 . 1.310(14)
O1 Na1 . 2.402(8)
O2 C3 . 1.241(15)
O2 Na4 3_565 2.315(11)
O2 Na1 . 2.796(11)
O3 C8 . 1.257(15)
O4 C8 . 1.229(14)
N1 C2 . 1.457(13)
N1 C11 . 1.504(13)
N1 H1 . 1.0000
N2 C7 . 1.465(14)
N2 C12 . 1.466(13)
N2 H2 . 1.0000
C1 C2 . 1.528(17)
C1 C4 . 1.531(19)
C1 C5 . 1.536(18)
C2 C3 . 1.534(17)
C2 H3 . 1.0000
C3 Na1 . 2.963(13)
C4 H4 . 0.9800
C4 H5 . 0.9800
C4 H6 . 0.9800
C5 H7 . 0.9800
C5 H8 . 0.9800
C5 H9 . 0.9800
C6 C10 . 1.540(16)
C6 C7 . 1.547(14)
C6 C9 . 1.561(15)
C7 C8 . 1.539(16)
C7 H10 . 1.0000
C9 H11 . 0.9800
C9 H12 . 0.9800
C9 H13 . 0.9800
C10 H14 . 0.9800
C10 H15 . 0.9800
C10 H16 . 0.9800
C11 C12 . 1.519(15)
C11 H17 . 0.9900
C11 H18 . 0.9900
C12 H19 . 0.9900
C12 H20 . 0.9900
In2 O5 . 2.232(7)
In2 O7 . 2.250(7)
In2 N4 . 2.290(9)
In2 N3 . 2.345(8)
In2 S3 . 2.449(3)
In2 S4 . 2.468(3)
S3 C13 . 1.857(11)
S4 C18 . 1.872(12)
O5 C15 . 1.267(13)
O5 Na2 . 2.382(8)
O6 C15 . 1.209(13)
O6 Na1 . 2.316(9)
O6 Na2 . 2.690(9)
O7 C20 . 1.275(13)
O8 C20 . 1.236(14)
N3 C14 . 1.454(12)
N3 C23 . 1.495(13)
N3 H21 . 1.0000
N4 C19 . 1.478(14)
N4 C24 . 1.484(13)
N4 H22 . 1.0000
C13 C17 . 1.513(15)
C13 C16 . 1.528(17)
C13 C14 . 1.576(15)
C14 C15 . 1.571(15)
C14 H23 . 1.0000
C15 Na2 . 2.853(12)
C16 H24 . 0.9800
C16 H25 . 0.9800
C16 H26 . 0.9800
C17 H27 . 0.9800
C17 H28 . 0.9800
C17 H29 . 0.9800
C18 C21 . 1.496(16)
C18 C22 . 1.527(16)
C18 C19 . 1.540(15)
C19 C20 . 1.533(15)
C19 H30 . 1.0000
C21 H31 . 0.9800
C21 H32 . 0.9800
C21 H33 . 0.9800
C22 H34 . 0.9800
C22 H35 . 0.9800
C22 H36 . 0.9800
C23 C24 . 1.498(15)
C23 H37 . 0.9900
C23 H38 . 0.9900
C24 H39 . 0.9900
C24 H40 . 0.9900
In3 O9 . 2.261(8)
In3 O11 . 2.266(7)
In3 N5 . 2.325(8)
In3 N6 . 2.333(9)
In3 S6 . 2.456(3)
In3 S5 . 2.457(3)
S5 C25 . 1.867(12)
S6 C28 . 1.841(11)
O9 C27 . 1.312(12)
O9 Na3 . 2.351(8)
O10 C27 . 1.252(12)
O10 Na2 . 2.460(9)
O10 Na3 . 2.768(9)
O11 C30 . 1.257(13)
O12 C30 . 1.252(13)
N5 C26 . 1.459(12)
N5 C35 . 1.484(13)
N5 H41 . 1.0000
N6 C29 . 1.457(14)
N6 C36 . 1.482(13)
N6 H42 . 1.0000
C25 C32 . 1.526(16)
C25 C31 . 1.548(15)
C25 C26 . 1.559(14)
C26 C27 . 1.525(14)
C26 H43 . 1.0000
C27 Na3 . 2.928(11)
C28 C34 . 1.529(16)
C28 C29 . 1.560(14)
C28 C33 . 1.566(15)
C29 C30 . 1.541(15)
C29 H44 . 1.0000
C31 H45 . 0.9800
C31 H46 . 0.9800
C31 H47 . 0.9800
C32 H48 . 0.9800
C32 H49 . 0.9800
C32 H50 . 0.9800
C33 H51 . 0.9800
C33 H52 . 0.9800
C33 H53 . 0.9800
C34 H54 . 0.9800
C34 H55 . 0.9800
C34 H56 . 0.9800
C35 C36 . 1.537(15)
C35 H57 . 0.9900
C35 H58 . 0.9900
C36 H59 . 0.9900
C36 H60 . 0.9900
In4 O13 . 2.238(8)
In4 O15 . 2.273(7)
In4 N8 . 2.325(9)
In4 N7 . 2.349(9)
In4 S7 . 2.450(3)
In4 S8 . 2.458(3)
S7 C37 . 1.854(12)
S8 C42 . 1.863(13)
O13 C39 . 1.241(14)
O13 Na4 . 2.378(9)
O14 C39 . 1.281(14)
O14 Na3 . 2.289(10)
O14 Na4 . 2.788(10)
O15 C44 . 1.279(14)
O16 C44 . 1.269(14)
N7 C47 . 1.441(13)
N7 C38 . 1.468(14)
N7 H61 . 1.0000
N8 C43 . 1.477(14)
N8 C48 . 1.480(13)
N8 H62 . 1.0000
C37 C41 . 1.539(18)
C37 C40 . 1.551(15)
C37 C38 . 1.568(16)
C38 C39 . 1.557(15)
C38 H63 . 1.0000
C39 Na4 . 2.928(12)
C40 H64 . 0.9800
C40 H65 . 0.9800
C40 H66 . 0.9800
C41 H67 . 0.9800
C41 H68 . 0.9800
C41 H69 . 0.9800
C42 C46 . 1.502(16)
C42 C45 . 1.518(17)
C42 C43 . 1.571(14)
C43 C44 . 1.527(16)
C43 H70 . 1.0000
C45 H71 . 0.9800
C45 H72 . 0.9800
C45 H73 . 0.9800
C46 H74 . 0.9800
C46 H75 . 0.9800
C46 H76 . 0.9800
C47 C48 . 1.497(16)
C47 H77 . 0.9900
C47 H78 . 0.9900
C48 H79 . 0.9900
C48 H80 . 0.9900
Na1 O18 . 2.357(11)
Na1 O19 . 2.407(10)
Na1 O17 . 2.450(10)
Na2 O22 . 2.402(10)
Na2 O21 . 2.428(11)
Na2 O20 . 2.451(10)
Na2 Na3 . 3.815(7)
Na2 H88 . 2.57(6)
Na2 H89 . 2.63(7)
Na2 H90 . 2.64(7)
Na3 O23 . 2.312(11)
Na3 O24 . 2.322(11)
Na3 H93 . 2.49(7)
Na3 H95 . 2.66(9)
Na4 O26 . 2.405(11)
Na4 O25 . 2.457(13)
Na4 O27 . 2.462(15)
Na4 H97 . 2.62(18)
O17 H81 . 0.86(3)
O17 H82 . 0.86(3)
O18 H83 . 0.86(3)
O18 H84 . 0.86(3)
O19 H85 . 0.83(3)
O19 H86 . 0.83(3)
O20 H87 . 0.86(3)
O20 H88 . 0.85(3)
O21 H89 . 0.86(3)
O21 H90 . 0.84(3)
O22 H91 . 0.85(3)
O22 H92 . 0.87(3)
O23 H93 . 0.85(3)
O23 H94 . 0.86(3)
O24 H95 . 0.87(3)
O24 H96 . 0.89(3)
O25 H97 . 0.86(3)
O25 H98 . 0.85(3)
O26 H99 . 0.90(3)
O26 H100 . 0.87(3)
O27 H101 . 0.85(3)
O27 H102 . 0.86(3)
O28 H103 . 0.85(3)
O28 H104 . 0.86(3)
O29 H105 . 0.86(3)
O29 H106 . 0.85(3)
O30 H107 . 0.88(3)
O30 H108 . 0.88(3)
O31 H109 . 0.88(3)
O31 H110 . 0.88(3)
O32 H111 . 0.89(3)
O32 H112 . 0.86(3)
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N2 H2 O32 . 1.00 2.04 3.003(13) 160.2 yes
C5 H7 O2 . 0.98 2.41 3.19(2) 135.2 ?
C9 H13 O32 . 0.98 2.56 3.528(15) 169.2 ?
N3 H21 O28 . 1.00 2.36 3.302(15) 156.0 yes
N4 H22 O29 . 1.00 2.08 3.007(15) 153.6 yes
N5 H41 O32 1_445 1.00 2.29 3.246(13) 160.2 yes
N6 H42 O31 . 1.00 2.12 3.045(13) 153.9 yes
C33 H53 O31 . 0.98 2.60 3.561(16) 168.6 ?
N7 H61 O29 1_455 1.00 2.52 3.495(17) 164.2 yes
N8 H62 O28 2_554 1.00 2.23 3.143(14) 150.8 yes
C41 H69 O14 . 0.98 2.52 3.154(18) 122.0 ?
C47 H77 S5 . 0.99 2.88 3.752(12) 147.1 ?
O17 H81 S2 . 0.86(3) 2.60(5) 3.296(9) 139(8) ?
O17 H82 O12 1_665 0.86(3) 1.94(3) 2.800(12) 175(12) ?
O18 H83 O11 1_665 0.86(3) 2.01(5) 2.835(12) 162(14) ?
O18 H84 O8 1_565 0.86(3) 1.83(5) 2.646(14) 157(12) ?
O19 H85 O8 1_565 0.83(3) 2.00(5) 2.785(13) 157(11) ?
O19 H86 O30 . 0.83(3) 2.21(9) 2.838(13) 133(11) ?
O20 H87 O15 1_655 0.86(3) 1.97(4) 2.775(10) 156(10) ?
O22 H91 O16 1_655 0.85(3) 2.02(3) 2.860(12) 173(10) ?
O22 H92 S4 . 0.87(3) 2.61(5) 3.360(10) 145(8) ?
O23 H94 O16 1_655 0.86(3) 2.11(9) 2.860(14) 145(15) ?
O24 H96 O16 1_655 0.89(3) 2.02(6) 2.779(12) 142(9) ?
O25 H98 O4 2_654 0.85(3) 2.00(3) 2.842(13) 172(13) ?
O26 H99 O7 2_554 0.90(3) 1.99(4) 2.838(11) 158(8) ?
O26 H100 O4 2_654 0.87(3) 1.97(4) 2.771(12) 152(8) ?
O27 H101 S8 . 0.85(3) 2.58(7) 3.343(14) 150(13) ?
O27 H102 O8 2_554 0.86(3) 2.30(5) 3.111(18) 157(13) ?
O28 H103 O26 3 0.85(3) 1.93(4) 2.756(14) 161(10) ?
O29 H105 O20 . 0.86(3) 1.92(6) 2.732(14) 157(14) ?
O30 H107 O10 . 0.88(3) 2.18(7) 2.948(12) 146(10) ?
O30 H108 O21 . 0.88(3) 1.95(6) 2.713(12) 143(9) ?
O31 H109 O24 . 0.88(3) 2.00(5) 2.774(15) 147(8) ?
O32 H111 O18 . 0.89(3) 2.39(6) 3.025(16) 129(6) ?
O32 H112 O17 . 0.86(3) 1.96(4) 2.802(14) 164(9) ?
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_site_symmetry_1
_geom_torsion
In1 S1 C1 C2 . 16.8(9)
In1 S1 C1 C4 . -104.6(9)
In1 S1 C1 C5 . 140.4(11)
C11 N1 C2 C1 . -177.8(8)
In1 N1 C2 C1 . 66.8(9)
C11 N1 C2 C3 . 59.8(12)
In1 N1 C2 C3 . -55.6(9)
C4 C1 C2 N1 . 59.3(13)
C5 C1 C2 N1 . 177.5(10)
S1 C1 C2 N1 . -60.1(11)
C4 C1 C2 C3 . 179.6(11)
C5 C1 C2 C3 . -62.2(13)
S1 C1 C2 C3 . 60.2(12)
Na4 O2 C3 O1 3_565 -117.1(13)
Na1 O2 C3 O1 . 2.5(13)
Na4 O2 C3 C2 3_565 66(2)
Na1 O2 C3 C2 . -174.6(11)
Na4 O2 C3 Na1 3_565 -119.7(13)
In1 O1 C3 O2 . -168.1(12)
Na1 O1 C3 O2 . -3.0(15)
In1 O1 C3 C2 . 9.1(13)
Na1 O1 C3 C2 . 174.2(9)
In1 O1 C3 Na1 . -165.1(8)
N1 C2 C3 O2 . -147.8(13)
C1 C2 C3 O2 . 90.4(15)
N1 C2 C3 O1 . 34.9(14)
C1 C2 C3 O1 . -86.8(13)
N1 C2 C3 Na1 . 57(4)
C1 C2 C3 Na1 . -65(4)
In1 S2 C6 C10 . 125.0(7)
In1 S2 C6 C7 . 3.0(8)
In1 S2 C6 C9 . -119.2(7)
C12 N2 C7 C8 . 62.0(12)
In1 N2 C7 C8 . -55.2(9)
C12 N2 C7 C6 . -173.8(9)
In1 N2 C7 C6 . 68.9(9)
C10 C6 C7 N2 . -169.8(9)
C9 C6 C7 N2 . 72.7(12)
S2 C6 C7 N2 . -49.2(11)
C10 C6 C7 C8 . -49.3(13)
C9 C6 C7 C8 . -166.8(10)
S2 C6 C7 C8 . 71.3(11)
In1 O3 C8 O4 . 178.5(10)
In1 O3 C8 C7 . -3.7(14)
N2 C7 C8 O4 . -138.2(11)
C6 C7 C8 O4 . 99.3(14)
N2 C7 C8 O3 . 43.8(14)
C6 C7 C8 O3 . -78.6(13)
C2 N1 C11 C12 . -158.0(9)
In1 N1 C11 C12 . -48.0(9)
C7 N2 C12 C11 . -152.0(9)
In1 N2 C12 C11 . -40.9(10)
N1 C11 C12 N2 . 60.5(11)
In2 S3 C13 C17 . -112.2(8)
In2 S3 C13 C16 . 129.5(8)
In2 S3 C13 C14 . 8.5(8)
C23 N3 C14 C15 . 60.9(11)
In2 N3 C14 C15 . -53.2(8)
C23 N3 C14 C13 . -177.0(8)
In2 N3 C14 C13 . 68.9(7)
C17 C13 C14 N3 . 65.1(11)
C16 C13 C14 N3 . -175.4(8)
S3 C13 C14 N3 . -55.1(10)
C17 C13 C14 C15 . -172.3(9)
C16 C13 C14 C15 . -52.8(11)
S3 C13 C14 C15 . 67.5(10)
Na1 O6 C15 O5 . -142.7(9)
Na2 O6 C15 O5 . 9.1(11)
Na1 O6 C15 C14 . 33.2(17)
Na2 O6 C15 C14 . -175.0(9)
Na1 O6 C15 Na2 . -151.8(11)
In2 O5 C15 O6 . -175.5(9)
Na2 O5 C15 O6 . -10.4(13)
In2 O5 C15 C14 . 8.4(11)
Na2 O5 C15 C14 . 173.5(7)
In2 O5 C15 Na2 . -165.1(7)
N3 C14 C15 O6 . -141.5(10)
C13 C14 C15 O6 . 96.4(12)
N3 C14 C15 O5 . 34.9(13)
C13 C14 C15 O5 . -87.3(11)
N3 C14 C15 Na2 . 65(4)
C13 C14 C15 Na2 . -58(4)
In2 S4 C18 C21 . -114.2(7)
In2 S4 C18 C22 . 128.5(8)
In2 S4 C18 C19 . 7.6(8)
C24 N4 C19 C20 . 64.7(11)
In2 N4 C19 C20 . -54.3(8)
C24 N4 C19 C18 . -172.9(9)
In2 N4 C19 C18 . 68.0(8)
C21 C18 C19 N4 . 70.3(12)
C22 C18 C19 N4 . -170.7(10)
S4 C18 C19 N4 . -51.1(10)
C21 C18 C19 C20 . -171.8(10)
C22 C18 C19 C20 . -52.8(13)
S4 C18 C19 C20 . 66.9(11)
In2 O7 C20 O8 . -176.8(11)
In2 O7 C20 C19 . 3.3(13)
N4 C19 C20 O8 . -142.8(11)
C18 C19 C20 O8 . 96.9(14)
N4 C19 C20 O7 . 37.1(13)
C18 C19 C20 O7 . -83.3(13)
C14 N3 C23 C24 . -151.9(9)
In2 N3 C23 C24 . -44.1(10)
C19 N4 C24 C23 . -156.7(10)
In2 N4 C24 C23 . -42.5(11)
N3 C23 C24 N4 . 59.1(12)
In3 S5 C25 C32 . 140.8(7)
In3 S5 C25 C31 . -102.2(7)
In3 S5 C25 C26 . 19.1(8)
C35 N5 C26 C27 . 60.9(10)
In3 N5 C26 C27 . -55.2(8)
C35 N5 C26 C25 . -176.8(8)
In3 N5 C26 C25 . 67.0(8)
C32 C25 C26 N5 . 177.8(8)
C31 C25 C26 N5 . 58.1(11)
S5 C25 C26 N5 . -61.7(10)
C32 C25 C26 C27 . -62.5(11)
C31 C25 C26 C27 . 177.8(9)
S5 C25 C26 C27 . 58.0(10)
Na2 O10 C27 O9 . -94.2(11)
Na3 O10 C27 O9 . -4.3(9)
Na2 O10 C27 C26 . 85.9(11)
Na3 O10 C27 C26 . 175.8(9)
Na2 O10 C27 Na3 . -89.9(7)
In3 O9 C27 O10 . -169.0(8)
Na3 O9 C27 O10 . 5.2(11)
In3 O9 C27 C26 . 10.8(10)
Na3 O9 C27 C26 . -174.9(7)
In3 O9 C27 Na3 . -174.2(7)
N5 C26 C27 O10 . -147.1(9)
C25 C26 C27 O10 . 92.2(11)
N5 C26 C27 O9 . 33.1(12)
C25 C26 C27 O9 . -87.7(11)
N5 C26 C27 Na3 . 12(4)
C25 C26 C27 Na3 . -108(3)
In3 S6 C28 C34 . 126.4(7)
In3 S6 C28 C29 . 4.4(8)
In3 S6 C28 C33 . -116.2(7)
C36 N6 C29 C30 . 62.6(11)
In3 N6 C29 C30 . -55.8(8)
C36 N6 C29 C28 . -175.3(8)
In3 N6 C29 C28 . 66.3(8)
C34 C28 C29 N6 . -171.0(9)
C33 C28 C29 N6 . 71.8(11)
S6 C28 C29 N6 . -49.0(11)
C34 C28 C29 C30 . -52.8(12)
C33 C28 C29 C30 . -170.0(9)
S6 C28 C29 C30 . 69.1(11)
In3 O11 C30 O12 . -179.0(8)
In3 O11 C30 C29 . 0.0(12)
N6 C29 C30 O12 . -139.6(10)
C28 C29 C30 O12 . 99.7(11)
N6 C29 C30 O11 . 41.4(13)
C28 C29 C30 O11 . -79.3(12)
C26 N5 C35 C36 . -159.8(8)
In3 N5 C35 C36 . -48.5(9)
C29 N6 C36 C35 . -151.5(9)
In3 N6 C36 C35 . -39.0(9)
N5 C35 C36 N6 . 59.6(11)
In4 S7 C37 C41 . 133.9(9)
In4 S7 C37 C40 . -106.8(9)
In4 S7 C37 C38 . 13.8(9)
C47 N7 C38 C39 . 64.1(12)
In4 N7 C38 C39 . -53.1(9)
C47 N7 C38 C37 . -176.7(9)
In4 N7 C38 C37 . 66.1(9)
C41 C37 C38 N7 . -178.7(9)
C40 C37 C38 N7 . 63.1(12)
S7 C37 C38 N7 . -57.4(11)
C41 C37 C38 C39 . -61.5(12)
C40 C37 C38 C39 . -179.8(10)
S7 C37 C38 C39 . 59.8(12)
In4 O13 C39 O14 . -173.4(9)
Na4 O13 C39 O14 . -7.7(14)
In4 O13 C39 C38 . 10.5(14)
Na4 O13 C39 C38 . 176.2(9)
In4 O13 C39 Na4 . -165.8(8)
Na3 O14 C39 O13 . -152.1(10)
Na4 O14 C39 O13 . 6.4(12)
Na3 O14 C39 C38 . 24.1(18)
Na4 O14 C39 C38 . -177.4(10)
Na3 O14 C39 Na4 . -158.5(12)
N7 C38 C39 O13 . 33.2(15)
C37 C38 C39 O13 . -86.9(13)
N7 C38 C39 O14 . -143.1(11)
C37 C38 C39 O14 . 96.8(13)
In4 S8 C42 C46 . 127.9(7)
In4 S8 C42 C45 . -112.6(8)
In4 S8 C42 C43 . 6.7(8)
C48 N8 C43 C44 . 63.8(12)
In4 N8 C43 C44 . -55.0(8)
C48 N8 C43 C42 . -174.1(9)
In4 N8 C43 C42 . 67.0(9)
C46 C42 C43 N8 . -171.3(10)
C45 C42 C43 N8 . 69.1(12)
S8 C42 C43 N8 . -50.8(11)
C46 C42 C43 C44 . -52.8(13)
C45 C42 C43 C44 . -172.3(11)
S8 C42 C43 C44 . 67.8(11)
In4 O15 C44 O16 . -176.7(9)
In4 O15 C44 C43 . 3.8(12)
N8 C43 C44 O16 . -141.7(10)
C42 C43 C44 O16 . 97.4(12)
N8 C43 C44 O15 . 37.8(13)
C42 C43 C44 O15 . -83.1(12)
C38 N7 C47 C48 . -153.8(9)
In4 N7 C47 C48 . -42.0(11)
C43 N8 C48 C47 . -151.2(10)
In4 N8 C48 C47 . -38.4(11)
N7 C47 C48 N8 . 55.3(13)
