#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:29:40 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179248 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/68/4316883.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_4316883
loop_
_publ_author_name
'Yu-Hong Wang'
'Ming-Hui Zhang'
'Yun-Meng Yan'
'Guo-Qing Bian'
'Qin-Yu Zhu'
'Jie Dai'
_publ_section_title
;
 Transition Metal Complexes as Linkages for Assembly of Supertetrahedral
 T4 Clusters
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9731
_journal_page_last               9733
_journal_paper_doi               10.1021/ic100088n
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C152 H41 Fe15 In32 N48 O12 S68'
_chemical_formula_weight         9423.40
_chemical_name_systematic
; 
 ? 
;
_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_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.803(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   22.9573(12)
_cell_length_b                   26.3107(13)
_cell_length_c                   27.4113(15)
_cell_measurement_reflns_used    58687
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      3.0
_cell_volume                     16315.3(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0776
_diffrn_reflns_av_sigmaI/netI    0.1113
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            80624
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    3.332
_exptl_absorpt_correction_T_max  0.717
_exptl_absorpt_correction_T_min  0.677
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication '
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.918
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             8862
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.409
_refine_diff_density_min         -1.170
_refine_diff_density_rms         0.214
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1330
_refine_ls_number_reflns         28537
_refine_ls_number_restraints     602
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.1366
_refine_ls_R_factor_gt           0.0800
_refine_ls_shift/su_max          0.047
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0310P)²+190.3944P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1421
_refine_ls_wR_factor_ref         0.1663
_reflns_number_gt                16869
_reflns_number_total             28537
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100088n_si_002_1.cif
_cod_data_source_block           l
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_database_code               4316883
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
In1 In 0.56099(5) 0.12148(4) 1.30022(4) 0.0633(3) Uani 1 1 d . . .
In2 In 0.42986(5) 0.03832(4) 1.31863(4) 0.0539(3) Uani 1 1 d . . .
In3 In 0.42409(4) 0.12079(4) 1.19610(4) 0.0510(3) Uani 1 1 d . . .
In4 In 0.42113(4) 0.18967(4) 1.32618(4) 0.0491(3) Uani 1 1 d . . .
In5 In 0.28298(4) 0.11629(3) 1.09691(3) 0.0401(2) Uani 1 1 d . . .
In8 In 0.29479(5) -0.04017(4) 1.34006(4) 0.0507(3) Uani 1 1 d . . .
In10 In 0.27690(4) 0.25274(3) 1.34661(3) 0.0454(2) Uani 1 1 d . . .
In11 In 0.14052(4) 0.11271(3) 0.99571(3) 0.0397(2) Uani 1 1 d . . .
In12 In 0.14663(4) 0.03124(3) 1.11581(3) 0.0382(2) Uani 1 1 d . . .
In13 In 0.13343(4) 0.18352(3) 1.11862(3) 0.0399(2) Uani 1 1 d . . .
In14 In 0.15379(4) -0.04440(3) 1.23475(3) 0.0427(2) Uani 1 1 d . . .
In16 In 0.13636(4) 0.25375(3) 1.24145(3) 0.0412(2) Uani 1 1 d . . .
In17 In 0.16145(5) -0.11892(4) 1.35897(4) 0.0519(3) Uani 1 1 d . . .
In18 In 0.14491(5) 0.02564(3) 1.36376(4) 0.0465(2) Uani 1 1 d . . .
In19 In 0.13300(4) 0.17166(3) 1.36268(3) 0.0445(2) Uani 1 1 d . . .
In20 In 0.13357(5) 0.32001(3) 1.37025(3) 0.0455(2) Uani 1 1 d . . .
S1 S 0.66996(19) 0.1315(2) 1.3204(2) 0.0936(16) Uani 1 1 d . . .
S2 S 0.53214(17) 0.12531(18) 1.20923(17) 0.0698(12) Uani 1 1 d . . .
S3 S 0.53702(18) 0.03800(16) 1.32966(19) 0.0739(12) Uani 1 1 d . . .
S4 S 0.52846(17) 0.19512(16) 1.34143(16) 0.0631(11) Uani 1 1 d . . .
S5 S 0.39047(16) 0.12373(15) 1.10735(14) 0.0558(10) Uani 1 1 d . . .
S6 S 0.39161(16) 0.03931(14) 1.22860(14) 0.0525(9) Uani 1 1 d . . .
S7 S 0.38375(15) 0.19370(13) 1.23538(13) 0.0485(9) Uani 1 1 d . . .
S8 S 0.40191(18) -0.03882(15) 1.35715(17) 0.0641(11) Uani 1 1 d . . .
S9 S 0.38833(16) 0.10946(13) 1.36128(14) 0.0514(9) Uani 1 1 d . . .
S10 S 0.38312(17) 0.26097(14) 1.36645(15) 0.0574(10) Uani 1 1 d . . .
S11 S 0.24851(16) 0.12049(14) 1.00860(12) 0.0481(9) Uani 1 1 d . . .
S12 S 0.25623(15) 0.03389(12) 1.13165(12) 0.0415(8) Uani 1 1 d . . .
S13 S 0.24342(15) 0.18969(12) 1.13706(12) 0.0429(8) Uani 1 1 d . . .
S14 S 0.26340(16) -0.04076(12) 1.24877(13) 0.0471(8) Uani 1 1 d . . .
S15 S 0.24922(14) 0.10895(11) 1.25580(11) 0.0374(7) Uani 1 1 d . . .
S16 S 0.24515(16) 0.25935(12) 1.25604(12) 0.0448(8) Uani 1 1 d . . .
S17 S 0.26932(18) -0.11917(14) 1.37577(16) 0.0630(11) Uani 1 1 d . . .
S18 S 0.25537(17) 0.03209(13) 1.38169(14) 0.0525(9) Uani 1 1 d . . .
S19 S 0.24321(17) 0.17339(13) 1.38237(13) 0.0506(9) Uani 1 1 d . . .
S20 S 0.24070(17) 0.32317(13) 1.39024(13) 0.0525(9) Uani 1 1 d . . .
S21 S 0.09625(17) 0.10514(12) 0.90806(12) 0.0498(9) Uani 1 1 d . . .
S22 S 0.11022(16) 0.03102(12) 1.02729(11) 0.0428(8) Uani 1 1 d . . .
S23 S 0.10037(16) 0.18875(13) 1.02985(12) 0.0460(8) Uani 1 1 d . . .
S24 S 0.11135(16) -0.04707(12) 1.14751(12) 0.0459(8) Uani 1 1 d . . .
S25 S 0.10225(15) 0.10363(12) 1.15477(11) 0.0395(7) Uani 1 1 d . . .
S26 S 0.09340(16) 0.25767(12) 1.15436(12) 0.0469(8) Uani 1 1 d . . .
S27 S 0.12503(16) -0.12418(12) 1.26915(13) 0.0479(9) Uani 1 1 d . . .
S28 S 0.11377(16) 0.02979(12) 1.27252(13) 0.0463(8) Uani 1 1 d . . .
S29 S 0.09862(15) 0.17364(12) 1.27235(12) 0.0425(8) Uani 1 1 d . . .
S30 S 0.10053(16) 0.32841(12) 1.28022(12) 0.0443(8) Uani 1 1 d . . .
S31 S 0.1311(3) -0.19969(17) 1.39279(19) 0.0948(17) Uani 1 1 d . . .
S32 S 0.11209(19) -0.05223(14) 1.39796(14) 0.0585(10) Uani 1 1 d . . .
S33 S 0.10095(18) 0.09657(14) 1.40122(14) 0.0558(10) Uani 1 1 d . . .
S34 S 0.09278(18) 0.24312(13) 1.40226(13) 0.0521(9) Uani 1 1 d . . .
Fe1 Fe 0.28720(8) 0.03938(6) 1.21793(7) 0.0401(4) Uani 1 1 d . . .
Fe2 Fe 0.28029(8) 0.18468(6) 1.22253(6) 0.0380(4) Uani 1 1 d . . .
Fe3 Fe 0.28351(9) 0.10619(7) 1.34176(7) 0.0433(5) Uani 1 1 d . . .
Fe4 Fe 0.14546(8) 0.10502(6) 1.23923(6) 0.0374(4) Uani 1 1 d . . .
Fe5 Fe 0.0000 0.0000 1.0000 0.0454(7) Uani 1 2 d S . .
Fe6 Fe -0.01086(10) 0.35210(7) 1.25588(7) 0.0502(5) Uani 1 1 d . . .
Fe7 Fe 0.35796(16) 0.05735(12) 0.89590(13) 0.1107(11) Uani 1 1 d . . .
Fe8 Fe 0.62507(14) 0.29890(13) 1.24402(14) 0.1114(11) Uani 1 1 d U . .
N1 N 0.0287(4) -0.0751(4) 1.0253(4) 0.045(3) Uani 1 1 d . . .
N2 N 0.0268(5) -0.0273(4) 0.9303(4) 0.058(3) Uani 1 1 d . . .
N3 N 0.0137(6) 0.3965(5) 1.1943(5) 0.071(4) Uani 1 1 d . . .
N4 N 0.0117(6) 0.4226(5) 1.2953(5) 0.069(4) Uani 1 1 d . . .
N5 N -0.0348(6) 0.3155(7) 1.3204(6) 0.101(6) Uani 1 1 d . . .
N6 N -0.0346(6) 0.2779(5) 1.2231(6) 0.083(5) Uani 1 1 d . . .
N7 N 0.3753(7) 0.1223(6) 0.9470(6) 0.102(5) Uani 1 1 d . . .
N8 N 0.4518(8) 0.0739(7) 0.8926(7) 0.122(5) Uani 1 1 d . . .
N9 N 0.3196(9) 0.1039(6) 0.8298(6) 0.118(6) Uani 1 1 d . . .
N10 N 0.3506(9) 0.0003(7) 0.8355(7) 0.120(6) Uani 1 1 d . . .
N11 N 0.2711(9) 0.0420(7) 0.9142(8) 0.129(6) Uani 1 1 d U . .
N12 N 0.3834(10) -0.0022(8) 0.9534(9) 0.151(7) Uani 1 1 d U . .
N13 N 0.6418(11) 0.2769(8) 1.3200(8) 0.155(6) Uani 1 1 d U . .
N14 N 0.7149(10) 0.3252(9) 1.2642(10) 0.151(6) Uani 1 1 d U . .
N15 N 0.6434(12) 0.2188(7) 1.2249(9) 0.162(7) Uani 1 1 d U . .
N16 N 0.6323(15) 0.2943(13) 1.1593(13) 0.109(7) Uani 0.50 1 d PU . .
N16A N 0.714(2) 0.3035(17) 1.2183(18) 0.142(10) Uiso 0.50 1 d PU . .
N17A N 0.589(2) 0.3718(16) 1.2437(19) 0.153(8) Uani 0.50 1 d PU . .
N17 N 0.5718(19) 0.3476(17) 1.1924(19) 0.155(7) Uani 0.50 1 d PU . .
N18A N 0.538(2) 0.3098(18) 1.2762(19) 0.156(10) Uiso 0.50 1 d PU . .
N18 N 0.5279(19) 0.2769(16) 1.2313(16) 0.136(9) Uiso 0.50 1 d PU . .
N19 N 0.0896(11) 0.1789(8) 0.5022(7) 0.151(9) Uani 1 1 d D . .
N20 N 0.0966(13) 0.1216(11) 0.5909(9) 0.199(11) Uani 1 1 d . . .
N21 N 0.2178(8) 0.2451(5) 0.9871(6) 0.099(4) Uani 1 1 d . . .
N22 N 0.1990(12) 0.3173(9) 1.0574(10) 0.177(8) Uani 1 1 d . . .
C1 C 0.0677(19) -0.0980(17) 0.9916(18) 0.084(6) Uani 0.50 1 d PU . .
C1A C 0.0383(19) -0.1048(16) 0.9829(19) 0.084(6) Uani 0.50 1 d PU . .
C2 C 0.0672(9) -0.1582(6) 0.9960(7) 0.092(5) Uani 1 1 d U . .
C3 C 0.0943(12) -0.1829(8) 0.9515(9) 0.124(6) Uani 1 1 d U . .
C4 C 0.0829(12) -0.1623(9) 0.9077(9) 0.127(6) Uani 1 1 d U . .
C5 C 0.0666(9) -0.1062(7) 0.8967(7) 0.096(5) Uani 1 1 d U . .
C6 C 0.055(2) -0.0740(16) 0.9408(18) 0.086(6) Uani 0.50 1 d PU . .
C6A C 0.029(2) -0.0893(15) 0.9414(19) 0.084(6) Uani 0.50 1 d PU . .
C7 C 0.0191(9) 0.4519(6) 1.2123(7) 0.085(5) Uani 1 1 d U . .
C8 C 0.0529(10) 0.4851(7) 1.1783(8) 0.105(5) Uani 1 1 d U . .
C9 C 0.0626(12) 0.5393(8) 1.1970(11) 0.133(6) Uani 1 1 d U . .
C10 C 0.0841(13) 0.5423(9) 1.2541(11) 0.142(7) Uani 1 1 d U . .
C11 C 0.0499(11) 0.5117(7) 1.2853(9) 0.119(6) Uani 1 1 d U . .
C12 C 0.0436(10) 0.4528(7) 1.2671(8) 0.101(5) Uani 1 1 d U . .
C13 C -0.0496(18) 0.2594(14) 1.3039(15) 0.184(9) Uani 1 1 d U . .
C14 C -0.084(3) 0.239(3) 1.347(3) 0.186(11) Uiso 0.50 1 d PU . .
C15 C -0.117(3) 0.197(3) 1.326(3) 0.203(11) Uani 0.50 1 d PU . .
C16 C -0.1018(16) 0.1728(13) 1.3017(16) 0.218(11) Uani 1 1 d U . .
C17 C -0.0866(14) 0.1943(9) 1.2433(12) 0.169(8) Uani 1 1 d U . .
C18 C -0.0598(17) 0.2494(11) 1.2600(15) 0.176(8) Uani 1 1 d U . .
C19 C 0.4419(8) 0.1268(8) 0.9644(8) 0.092(6) Uani 1 1 d . . .
C20 C 0.4595(11) 0.1763(8) 0.9895(8) 0.112(7) Uani 1 1 d . . .
C21 C 0.5269(11) 0.1824(12) 1.0033(13) 0.169(13) Uani 1 1 d . . .
C22 C 0.5526(12) 0.1810(11) 0.9504(16) 0.175(10) Uani 1 1 d . . .
C23 C 0.5380(12) 0.1300(11) 0.9248(14) 0.175(10) Uani 1 1 d . . .
C24 C 0.4676(11) 0.1241(10) 0.9138(10) 0.122(5) Uani 1 1 d . . .
C25 C 0.3093(15) 0.0713(9) 0.7839(11) 0.157(7) Uani 1 1 d U . .
C26 C 0.2547(15) 0.0954(10) 0.7456(11) 0.163(8) Uani 1 1 d U . .
C27 C 0.2497(15) 0.0588(11) 0.6964(11) 0.175(8) Uani 1 1 d U . .
C28 C 0.2478(16) 0.0013(11) 0.7116(12) 0.180(8) Uani 1 1 d U . .
C29 C 0.2970(14) -0.0202(10) 0.7528(11) 0.163(8) Uani 1 1 d U . .
C30 C 0.2968(15) 0.0162(10) 0.7989(11) 0.158(7) Uani 1 1 d U . .
C31 C 0.2695(14) -0.0053(12) 0.9419(13) 0.170(6) Uani 1 1 d U . .
C32 C 0.2234(13) -0.0237(13) 0.9599(14) 0.190(8) Uani 1 1 d U . .
C33 C 0.2282(16) -0.0770(15) 0.9817(16) 0.226(9) Uani 1 1 d U . .
C34 C 0.2846(18) -0.0832(15) 1.0152(17) 0.236(9) Uani 1 1 d U . .
C35 C 0.3360(16) -0.0576(14) 1.0069(14) 0.209(8) Uani 1 1 d U . .
C36 C 0.3289(14) -0.0062(12) 0.9797(13) 0.175(7) Uani 1 1 d U . .
C37 C 0.6921(15) 0.2894(12) 1.3495(12) 0.172(7) Uani 1 1 d U . .
C38 C 0.7109(15) 0.2824(13) 1.4041(12) 0.174(8) Uani 1 1 d U . .
C39 C 0.7698(16) 0.2898(14) 1.4213(12) 0.189(8) Uani 1 1 d U . .
C40 C 0.7987(16) 0.3374(15) 1.4002(13) 0.205(8) Uani 1 1 d U . .
C41 C 0.7916(16) 0.3298(14) 1.3392(13) 0.197(8) Uani 1 1 d U . .
C42 C 0.7239(15) 0.3331(13) 1.3208(13) 0.182(7) Uani 1 1 d U . .
C43 C 0.6703(16) 0.2134(12) 1.1795(14) 0.172(7) Uani 1 1 d U . .
C44 C 0.7014(18) 0.1607(12) 1.1719(14) 0.198(8) Uani 1 1 d U . .
C45 C 0.731(2) 0.1637(15) 1.1329(17) 0.228(9) Uani 1 1 d U . .
C46 C 0.712(2) 0.1964(15) 1.0861(15) 0.226(10) Uani 1 1 d U . .
C47 C 0.6732(19) 0.2466(13) 1.0890(14) 0.216(10) Uani 1 1 d U . .
C48A C 0.732(3) 0.249(3) 1.196(3) 0.15(3) Uiso 0.40 1 d P . .
C48 C 0.657(2) 0.2510(17) 1.1477(19) 0.139(7) Uani 0.60 1 d PU . .
C49 C 0.5173(13) 0.3651(11) 1.2149(13) 0.176(6) Uani 1 1 d U . .
C50 C 0.4744(14) 0.3774(13) 1.1617(14) 0.198(8) Uani 1 1 d U . .
C51 C 0.4188(14) 0.3898(13) 1.1814(14) 0.196(8) Uani 1 1 d U . .
C52 C 0.3945(14) 0.3423(13) 1.2066(14) 0.194(8) Uani 1 1 d U . .
C53 C 0.4337(13) 0.3313(12) 1.2552(13) 0.177(7) Uani 1 1 d U . .
C54 C 0.4959(13) 0.3179(11) 1.2406(13) 0.165(6) Uani 1 1 d U . .
C55 C 0.0362(13) 0.1805(12) 0.5281(10) 0.164(8) Uani 1 1 d DU . .
C56 C -0.0295(14) 0.1875(12) 0.4889(10) 0.157(8) Uani 1 1 d U . .
C57 C -0.0397(14) 0.1408(13) 0.4558(11) 0.167(8) Uani 1 1 d U . .
C58 C -0.0378(15) 0.0901(13) 0.4826(11) 0.175(9) Uani 1 1 d U . .
C59 C 0.0284(17) 0.0832(12) 0.5256(11) 0.183(9) Uani 1 1 d U . .
C60 C 0.0303(17) 0.1304(12) 0.5596(11) 0.168(8) Uani 1 1 d U . .
C61 C 0.2679(10) 0.2653(7) 1.0257(8) 0.099(4) Uani 1 1 d . . .
C62 C 0.3256(10) 0.2597(9) 1.0013(12) 0.145(10) Uani 1 1 d . . .
C63 C 0.385(2) 0.2755(19) 1.0442(18) 0.26(2) Uiso 1 1 d . . .
C64 C 0.361(3) 0.332(2) 1.060(2) 0.33(3) Uiso 1 1 d . . .
C65 C 0.3069(19) 0.3296(15) 1.0874(15) 0.222(16) Uiso 1 1 d . . .
C66 C 0.2502(15) 0.3177(11) 1.0346(13) 0.177(8) Uani 1 1 d . . .
O1 O 0.5373(7) 0.9977(6) 0.2105(7) 0.155(7) Uani 1 1 d . . .
O2 O 0.5591(11) 0.0783(9) 0.1015(7) 0.211(10) Uani 1 1 d . . .
O3 O 0.4998(11) 0.2306(9) 0.1313(9) 0.226(10) Uani 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'
Fe Fe 0.3463 0.8444 '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'
In In -0.7276 1.3100 '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
S4 In1 S3 117.49(16) . . ?
S4 In1 S2 112.76(15) . . ?
S3 In1 S2 109.53(16) . . ?
S4 In1 S1 100.98(16) . . ?
S3 In1 S1 107.31(16) . . ?
S2 In1 S1 107.89(17) . . ?
S8 In2 S3 106.30(15) . . ?
S8 In2 S6 111.58(14) . . ?
S3 In2 S6 107.71(15) . . ?
S8 In2 S9 105.96(14) . . ?
S3 In2 S9 113.98(14) . . ?
S6 In2 S9 111.25(13) . . ?
S5 In3 S2 106.70(14) . . ?
S5 In3 S7 109.59(13) . . ?
S2 In3 S7 110.23(14) . . ?
S5 In3 S6 108.88(13) . . ?
S2 In3 S6 110.35(15) . . ?
S7 In3 S6 110.98(12) . . ?
S10 In4 S4 108.06(14) . . ?
S10 In4 S9 109.00(13) . . ?
S4 In4 S9 110.35(14) . . ?
S10 In4 S7 109.50(13) . . ?
S4 In4 S7 109.60(13) . . ?
S9 In4 S7 110.29(12) . . ?
S11 In5 S5 105.40(12) . . ?
S11 In5 S13 109.13(12) . . ?
S5 In5 S13 109.01(13) . . ?
S11 In5 S12 111.30(12) . . ?
S5 In5 S12 109.60(13) . . ?
S13 In5 S12 112.17(11) . . ?
S17 In8 S8 104.03(14) . . ?
S17 In8 S18 110.07(14) . . ?
S8 In8 S18 109.83(14) . . ?
S17 In8 S14 110.78(13) . . ?
S8 In8 S14 107.79(14) . . ?
S18 In8 S14 113.86(12) . . ?
S10 In10 S20 103.76(13) . . ?
S10 In10 S16 109.48(13) . . ?
S20 In10 S16 111.96(12) . . ?
S10 In10 S19 110.88(13) . . ?
S20 In10 S19 106.94(12) . . ?
S16 In10 S19 113.39(12) . . ?
S21 In11 S11 112.83(12) . . ?
S21 In11 S23 108.66(12) . . ?
S11 In11 S23 108.25(12) . . ?
S21 In11 S22 100.30(11) . . ?
S11 In11 S22 111.19(12) . . ?
S23 In11 S22 115.53(12) . . ?
S24 In12 S22 106.05(11) . . ?
S24 In12 S12 110.58(12) . . ?
S22 In12 S12 109.96(12) . . ?
S24 In12 S25 108.09(11) . . ?
S22 In12 S25 109.55(11) . . ?
S12 In12 S25 112.40(11) . . ?
S23 In13 S26 106.46(12) . . ?
S23 In13 S25 112.73(12) . . ?
S26 In13 S25 111.36(11) . . ?
S23 In13 S13 109.41(12) . . ?
S26 In13 S13 107.76(12) . . ?
S25 In13 S13 108.98(11) . . ?
S24 In14 S27 105.46(12) . . ?
S24 In14 S28 108.78(12) . . ?
S27 In14 S28 112.04(12) . . ?
S24 In14 S14 112.36(12) . . ?
S27 In14 S14 107.91(12) . . ?
S28 In14 S14 110.23(12) . . ?
S26 In16 S30 106.47(11) . . ?
S26 In16 S16 112.83(12) . . ?
S30 In16 S16 106.76(12) . . ?
S26 In16 S29 105.37(12) . . ?
S30 In16 S29 111.81(11) . . ?
S16 In16 S29 113.47(12) . . ?
S32 In17 S17 116.91(15) . . ?
S32 In17 S31 105.91(17) . . ?
S17 In17 S31 105.61(16) . . ?
S32 In17 S27 112.02(13) . . ?
S17 In17 S27 110.42(14) . . ?
S31 In17 S27 104.94(15) . . ?
S32 In18 S33 107.85(13) . . ?
S32 In18 S28 111.78(13) . . ?
S33 In18 S28 108.82(13) . . ?
S32 In18 S18 110.61(13) . . ?
S33 In18 S18 110.14(13) . . ?
S28 In18 S18 107.63(12) . . ?
S33 In19 S34 105.70(12) . . ?
S33 In19 S29 112.78(13) . . ?
S34 In19 S29 110.52(12) . . ?
S33 In19 S19 107.08(13) . . ?
S34 In19 S19 109.73(13) . . ?
S29 In19 S19 110.84(12) . . ?
S20 In20 S21 106.93(13) . 4_566 ?
S20 In20 S34 112.40(13) . . ?
S21 In20 S34 109.25(12) 4_566 . ?
S20 In20 S30 110.49(12) . . ?
S21 In20 S30 106.36(11) 4_566 . ?
S34 In20 S30 111.15(12) . . ?
In3 S2 In1 103.72(15) . . ?
In2 S3 In1 103.71(16) . . ?
In1 S4 In4 104.85(14) . . ?
In3 S5 In5 104.93(13) . . ?
Fe1 S6 In2 107.66(15) . . ?
Fe1 S6 In3 108.35(15) . . ?
In2 S6 In3 106.82(14) . . ?
Fe2 S7 In3 107.57(14) . . ?
Fe2 S7 In4 108.19(14) . . ?
In3 S7 In4 108.24(14) . . ?
In8 S8 In2 105.26(15) . . ?
Fe3 S9 In2 108.79(14) . . ?
Fe3 S9 In4 107.76(15) . . ?
In2 S9 In4 106.96(14) . . ?
In4 S10 In10 104.89(14) . . ?
In5 S11 In11 106.92(12) . . ?
Fe1 S12 In12 107.53(13) . . ?
Fe1 S12 In5 106.21(13) . . ?
In12 S12 In5 105.48(13) . . ?
Fe2 S13 In5 107.59(14) . . ?
Fe2 S13 In13 112.19(13) . . ?
In5 S13 In13 107.16(13) . . ?
Fe1 S14 In14 105.56(14) . . ?
Fe1 S14 In8 108.00(14) . . ?
In14 S14 In8 105.60(13) . . ?
Fe1 S15 Fe4 108.73(14) . . ?
Fe1 S15 Fe2 109.24(13) . . ?
Fe4 S15 Fe2 109.07(14) . . ?
Fe1 S15 Fe3 109.45(14) . . ?
Fe4 S15 Fe3 110.31(13) . . ?
Fe2 S15 Fe3 110.01(14) . . ?
Fe2 S16 In16 106.87(13) . . ?
Fe2 S16 In10 105.64(14) . . ?
In16 S16 In10 106.03(13) . . ?
In8 S17 In17 103.27(14) . . ?
Fe3 S18 In8 105.61(14) . . ?
Fe3 S18 In18 108.08(15) . . ?
In8 S18 In18 107.20(14) . . ?
Fe3 S19 In10 105.66(14) . . ?
Fe3 S19 In19 110.40(15) . . ?
In10 S19 In19 107.59(14) . . ?
In10 S20 In20 106.34(13) . . ?
In20 S21 In11 103.47(12) 4_565 . ?
In12 S22 In11 106.23(12) . . ?
In12 S22 Fe5 115.70(12) . . ?
In11 S22 Fe5 118.98(14) . . ?
In13 S23 In11 105.22(13) . . ?
In14 S24 In12 103.05(12) . . ?
Fe4 S25 In13 106.09(13) . . ?
Fe4 S25 In12 107.40(13) . . ?
In13 S25 In12 108.09(12) . . ?
In16 S26 In13 104.13(13) . . ?
In14 S27 In17 105.65(13) . . ?
In14 S27 Fe6 114.89(14) . 2_547 ?
In17 S27 Fe6 114.91(14) . 2_547 ?
Fe4 S28 In14 110.06(14) . . ?
Fe4 S28 In18 111.93(14) . . ?
In14 S28 In18 108.96(13) . . ?
Fe4 S29 In19 106.31(13) . . ?
Fe4 S29 In16 108.05(13) . . ?
In19 S29 In16 106.84(13) . . ?
In16 S30 In20 107.13(13) . . ?
In16 S30 Fe6 118.01(14) . . ?
In20 S30 Fe6 113.51(13) . . ?
In18 S32 In17 103.94(14) . . ?
In19 S33 In18 105.31(13) . . ?
In19 S34 In20 106.33(13) . . ?
S15 Fe1 S12 114.91(13) . . ?
S15 Fe1 S6 113.04(14) . . ?
S12 Fe1 S6 104.50(14) . . ?
S15 Fe1 S14 114.26(13) . . ?
S12 Fe1 S14 104.79(13) . . ?
S6 Fe1 S14 104.21(14) . . ?
S15 Fe2 S7 113.10(14) . . ?
S15 Fe2 S13 110.60(13) . . ?
S7 Fe2 S13 109.01(14) . . ?
S15 Fe2 S16 114.00(13) . . ?
S7 Fe2 S16 105.08(14) . . ?
S13 Fe2 S16 104.53(13) . . ?
S15 Fe3 S19 110.96(14) . . ?
S15 Fe3 S9 112.17(14) . . ?
S19 Fe3 S9 109.26(15) . . ?
S15 Fe3 S18 114.52(14) . . ?
S19 Fe3 S18 103.77(14) . . ?
S9 Fe3 S18 105.67(15) . . ?
S28 Fe4 S15 109.46(13) . . ?
S28 Fe4 S25 105.20(13) . . ?
S15 Fe4 S25 115.69(13) . . ?
S28 Fe4 S29 107.69(13) . . ?
S15 Fe4 S29 113.90(13) . . ?
S25 Fe4 S29 104.26(13) . . ?
N1 Fe5 N1 180.0(6) . 3_557 ?
N1 Fe5 N2 82.3(4) . . ?
N1 Fe5 N2 97.7(4) 3_557 . ?
N1 Fe5 N2 97.7(4) . 3_557 ?
N1 Fe5 N2 82.3(4) 3_557 3_557 ?
N2 Fe5 N2 180.0(2) . 3_557 ?
N1 Fe5 S22 91.9(3) . 3_557 ?
N1 Fe5 S22 88.1(3) 3_557 3_557 ?
N2 Fe5 S22 92.8(3) . 3_557 ?
N2 Fe5 S22 87.2(3) 3_557 3_557 ?
N1 Fe5 S22 88.1(3) . . ?
N1 Fe5 S22 91.9(3) 3_557 . ?
N2 Fe5 S22 87.2(3) . . ?
N2 Fe5 S22 92.8(3) 3_557 . ?
S22 Fe5 S22 180.0 3_557 . ?
N5 Fe6 N4 92.7(7) . . ?
N5 Fe6 N6 81.8(7) . . ?
N4 Fe6 N6 174.4(6) . . ?
N5 Fe6 N3 174.3(6) . . ?
N4 Fe6 N3 81.8(5) . . ?
N6 Fe6 N3 103.8(6) . . ?
N5 Fe6 S30 93.4(4) . . ?
N4 Fe6 S30 86.4(4) . . ?
N6 Fe6 S30 93.3(4) . . ?
N3 Fe6 S30 87.4(4) . . ?
N5 Fe6 S27 86.5(4) . 2_557 ?
N4 Fe6 S27 93.9(4) . 2_557 ?
N6 Fe6 S27 86.4(4) . 2_557 ?
N3 Fe6 S27 92.7(4) . 2_557 ?
S30 Fe6 S27 179.69(14) . 2_557 ?
N11 Fe7 N7 94.1(7) . . ?
N11 Fe7 N8 169.2(8) . . ?
N7 Fe7 N8 78.6(6) . . ?
N11 Fe7 N10 95.1(8) . . ?
N7 Fe7 N10 169.0(7) . . ?
N8 Fe7 N10 93.1(7) . . ?
N11 Fe7 N12 81.2(8) . . ?
N7 Fe7 N12 95.7(8) . . ?
N8 Fe7 N12 91.6(8) . . ?
N10 Fe7 N12 91.7(8) . . ?
N11 Fe7 N9 92.2(8) . . ?
N7 Fe7 N9 95.4(6) . . ?
N8 Fe7 N9 96.4(8) . . ?
N10 Fe7 N9 78.2(6) . . ?
N12 Fe7 N9 167.5(8) . . ?
N17A Fe8 N13 104.9(15) . . ?
N17A Fe8 N17 42.5(17) . . ?
N13 Fe8 N17 143.0(15) . . ?
N17A Fe8 N14 94.1(15) . . ?
N13 Fe8 N14 80.3(9) . . ?
N17 Fe8 N14 113.1(14) . . ?
N17A Fe8 N15 163.2(17) . . ?
N13 Fe8 N15 87.9(9) . . ?
N17 Fe8 N15 121.4(17) . . ?
N14 Fe8 N15 98.8(10) . . ?
N17A Fe8 N16A 109.3(15) . . ?
N13 Fe8 N16A 107.2(14) . . ?
N17 Fe8 N16A 101.9(16) . . ?
N14 Fe8 N16A 36.1(11) . . ?
N15 Fe8 N16A 76.3(13) . . ?
N17A Fe8 N18 81.4(17) . . ?
N13 Fe8 N18 95.1(13) . . ?
N17 Fe8 N18 67.4(16) . . ?
N14 Fe8 N18 172.6(13) . . ?
N15 Fe8 N18 86.7(13) . . ?
N16A Fe8 N18 151.1(17) . . ?
N17A Fe8 N18A 61.4(16) . . ?
N13 Fe8 N18A 71.8(15) . . ?
N17 Fe8 N18A 75.3(17) . . ?
N14 Fe8 N18A 134.9(15) . . ?
N15 Fe8 N18A 114.4(13) . . ?
N16A Fe8 N18A 169.0(17) . . ?
N18 Fe8 N18A 37.7(14) . . ?
N17A Fe8 N16 98.0(16) . . ?
N13 Fe8 N16 156.4(12) . . ?
N17 Fe8 N16 60.4(16) . . ?
N14 Fe8 N16 92.5(10) . . ?
N15 Fe8 N16 70.9(10) . . ?
N16A Fe8 N16 58.7(15) . . ?
N18 Fe8 N16 93.9(14) . . ?
N18A Fe8 N16 125.9(16) . . ?
C1A N1 C1 27(2) . . ?
C1A N1 Fe5 108(2) . . ?
C1 N1 Fe5 110.3(19) . . ?
C6 N2 C6A 26(2) . . ?
C6 N2 Fe5 107(2) . . ?
C6A N2 Fe5 99.4(17) . . ?
C7 N3 Fe6 106.0(10) . . ?
C12 N4 Fe6 108.3(11) . . ?
C13 N5 Fe6 104.8(17) . . ?
C18 N6 Fe6 106.1(16) . . ?
C19 N7 Fe7 108.8(11) . . ?
C24 N8 Fe7 109.8(13) . . ?
C25 N9 Fe7 110.4(14) . . ?
C30 N10 Fe7 105.0(14) . . ?
C31 N11 Fe7 112.5(17) . . ?
C36 N12 Fe7 103.9(16) . . ?
C37 N13 Fe8 121.2(19) . . ?
C42 N14 Fe8 105.1(17) . . ?
C43 N15 Fe8 114.2(17) . . ?
C48 N16 Fe8 113(3) . . ?
C48A N16A Fe8 111(3) . . ?
N17 N17A C49 57(3) . . ?
N17 N17A Fe8 70(2) . . ?
C49 N17A Fe8 105(3) . . ?
N17A N17 C49 67(3) . . ?
N17A N17 Fe8 67(2) . . ?
C49 N17 Fe8 109(2) . . ?
C54 N18A N18 58(3) . . ?
C54 N18A Fe8 109(3) . . ?
N18 N18A Fe8 69(3) . . ?
C54 N18 N18A 53(3) . . ?
C54 N18 Fe8 109(3) . . ?
N18A N18 Fe8 73(3) . . ?
C1A C1 C6 77(7) . . ?
C1A C1 N1 71(6) . . ?
C6 C1 N1 111(3) . . ?
C1A C1 C6A 49(7) . . ?
C6 C1 C6A 28(2) . . ?
N1 C1 C6A 100(3) . . ?
C1A C1 C2 76(7) . . ?
C6 C1 C2 119(3) . . ?
N1 C1 C2 110(3) . . ?
C6A C1 C2 102(3) . . ?
C1 C1A C6A 104(9) . . ?
C1 C1A N1 82(7) . . ?
C6A C1A N1 123(4) . . ?
C1 C1A C6 76(7) . . ?
C6A C1A C6 28(3) . . ?
N1 C1A C6 115(3) . . ?
C1 C1A C2 79(6) . . ?
C6A C1A C2 122(4) . . ?
N1 C1A C2 115(4) . . ?
C6 C1A C2 120(3) . . ?
C1A C2 C1 26(2) . . ?
C1A C2 C3 113(2) . . ?
C1 C2 C3 110(2) . . ?
C4 C3 C2 119.4(18) . . ?
C3 C4 C5 125.7(19) . . ?
C6 C5 C4 116(2) . . ?
C6 C5 C6A 26(2) . . ?
C4 C5 C6A 104(2) . . ?
C6A C6 N2 97(6) . . ?
C6A C6 C1 77(7) . . ?
N2 C6 C1 124(3) . . ?
C6A C6 C1A 51(6) . . ?
N2 C6 C1A 117(3) . . ?
C1 C6 C1A 27(2) . . ?
C6A C6 C5 88(6) . . ?
N2 C6 C5 117(3) . . ?
C1 C6 C5 118(3) . . ?
C1A C6 C5 114(3) . . ?
C6 C6A C1A 101(8) . . ?
C6 C6A C1 75(7) . . ?
C1A C6A C1 26(3) . . ?
C6 C6A N2 57(5) . . ?
C1A C6A N2 120(3) . . ?
C1 C6A N2 108(3) . . ?
C6 C6A C5 66(6) . . ?
C1A C6A C5 125(4) . . ?
C1 C6A C5 109(3) . . ?
N2 C6A C5 97(3) . . ?
C12 C7 N3 109.3(14) . . ?
C12 C7 C8 116.2(18) . . ?
N3 C7 C8 111.0(15) . . ?
C9 C8 C7 112.4(19) . . ?
C8 C9 C10 113(2) . . ?
C11 C10 C9 116(2) . . ?
C10 C11 C12 111.5(19) . . ?
N4 C12 C7 113.5(18) . . ?
N4 C12 C11 113.5(17) . . ?
C7 C12 C11 108.6(17) . . ?
C18 C13 N5 119(3) . . ?
C18 C13 C14 128(4) . . ?
N5 C13 C14 102(4) . . ?
C15 C14 C13 105(6) . . ?
C16 C15 C14 122(7) . . ?
C15 C16 C17 122(4) . . ?
C18 C17 C16 99(3) . . ?
C13 C18 N6 123(3) . . ?
C13 C18 C17 118(3) . . ?
N6 C18 C17 116(3) . . ?
C20 C19 N7 112.9(17) . . ?
C20 C19 C24 109.1(18) . . ?
N7 C19 C24 102.9(17) . . ?
C19 C20 C21 113(2) . . ?
C20 C21 C22 106(2) . . ?
C23 C22 C21 110(3) . . ?
C22 C23 C24 108(2) . . ?
N8 C24 C19 106.4(19) . . ?
N8 C24 C23 110(2) . . ?
C19 C24 C23 110(2) . . ?
N9 C25 C30 109(2) . . ?
N9 C25 C26 108(2) . . ?
C30 C25 C26 112(3) . . ?
C25 C26 C27 104(2) . . ?
C28 C27 C26 110(3) . . ?
C29 C28 C27 119(2) . . ?
C28 C29 C30 105(2) . . ?
N10 C30 C25 106(2) . . ?
N10 C30 C29 104(2) . . ?
C25 C30 C29 109(2) . . ?
C32 C31 N11 126(3) . . ?
C32 C31 C36 114(3) . . ?
N11 C31 C36 105(2) . . ?
C31 C32 C33 118(3) . . ?
C34 C33 C32 110(3) . . ?
C35 C34 C33 121(3) . . ?
C34 C35 C36 118(3) . . ?
C35 C36 N12 105(3) . . ?
C35 C36 C31 110(3) . . ?
N12 C36 C31 112(3) . . ?
N13 C37 C38 130(3) . . ?
N13 C37 C42 107(3) . . ?
C38 C37 C42 119(3) . . ?
C39 C38 C37 115(3) . . ?
C38 C39 C40 116(3) . . ?
C39 C40 C41 107(3) . . ?
C42 C41 C40 104(3) . . ?
N14 C42 C41 106(3) . . ?
N14 C42 C37 113(2) . . ?
C41 C42 C37 108(3) . . ?
C48 C43 N15 114(4) . . ?
C48 C43 C44 129(4) . . ?
N15 C43 C44 117(3) . . ?
C48 C43 C48A 82(3) . . ?
N15 C43 C48A 100(3) . . ?
C44 C43 C48A 98(4) . . ?
C45 C44 C43 110(3) . . ?
C44 C45 C46 125(4) . . ?
C45 C46 C47 120(3) . . ?
C46 C47 C48 108(3) . . ?
N16A C48A C43 110(5) . . ?
C43 C48 N16 123(5) . . ?
C43 C48 C47 121(4) . . ?
N16 C48 C47 117(4) . . ?
C54 C49 N17 106(2) . . ?
C54 C49 C50 112(3) . . ?
N17 C49 C50 96(3) . . ?
C54 C49 N17A 103(2) . . ?
N17 C49 N17A 56(2) . . ?
C50 C49 N17A 141(2) . . ?
C51 C50 C49 98(3) . . ?
C50 C51 C52 112(3) . . ?
C53 C52 C51 110(3) . . ?
C52 C53 C54 104(3) . . ?
N18A C54 N18 69(3) . . ?
N18A C54 C49 103(4) . . ?
N18 C54 C49 109(3) . . ?
N18A C54 C53 117(4) . . ?
N18 C54 C53 140(3) . . ?
C49 C54 C53 108(2) . . ?
N19 C55 C60 112(2) . . ?
N19 C55 C56 114(2) . . ?
C60 C55 C56 107(2) . . ?
C57 C56 C55 108(3) . . ?
C58 C57 C56 116(3) . . ?
C57 C58 C59 111(2) . . ?
C60 C59 C58 105(3) . . ?
C59 C60 C55 109(2) . . ?
C59 C60 N20 97(3) . . ?
C55 C60 N20 104(2) . . ?
C66 C61 N21 104(2) . . ?
C66 C61 C62 115(2) . . ?
N21 C61 C62 105.2(17) . . ?
C61 C62 C63 108(3) . . ?
C64 C63 C62 97(4) . . ?
C65 C64 C63 115(5) . . ?
C64 C65 C66 98(3) . . ?
N22 C66 C61 110(3) . . ?
N22 C66 C65 101(3) . . ?
C61 C66 C65 97(3) . . ?
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
In1 S4 2.424(4) . ?
In1 S3 2.435(5) . ?
In1 S2 2.471(5) . ?
In1 S1 2.482(5) . ?
In2 S8 2.424(4) . ?
In2 S3 2.427(4) . ?
In2 S6 2.475(4) . ?
In2 S9 2.482(4) . ?
In3 S5 2.425(4) . ?
In3 S2 2.448(4) . ?
In3 S7 2.457(4) . ?
In3 S6 2.484(4) . ?
In4 S10 2.414(4) . ?
In4 S4 2.432(4) . ?
In4 S9 2.488(4) . ?
In4 S7 2.493(4) . ?
In5 S11 2.418(3) . ?
In5 S5 2.443(4) . ?
In5 S13 2.471(3) . ?
In5 S12 2.487(3) . ?
In8 S17 2.411(4) . ?
In8 S8 2.424(4) . ?
In8 S18 2.467(4) . ?
In8 S14 2.483(4) . ?
In10 S10 2.416(4) . ?
In10 S20 2.427(3) . ?
In10 S16 2.472(4) . ?
In10 S19 2.485(4) . ?
In11 S21 2.452(3) . ?
In11 S11 2.453(4) . ?
In11 S23 2.454(3) . ?
In11 S22 2.461(3) . ?
In12 S24 2.428(3) . ?
In12 S22 2.428(3) . ?
In12 S12 2.480(3) . ?
In12 S25 2.485(3) . ?
In13 S23 2.427(3) . ?
In13 S26 2.432(3) . ?
In13 S25 2.481(3) . ?
In13 S13 2.495(4) . ?
In14 S24 2.425(4) . ?
In14 S27 2.438(3) . ?
In14 S28 2.460(4) . ?
In14 S14 2.482(4) . ?
In16 S26 2.425(3) . ?
In16 S30 2.442(3) . ?
In16 S16 2.466(4) . ?
In16 S29 2.482(3) . ?
In17 S32 2.433(4) . ?
In17 S17 2.440(4) . ?
In17 S31 2.466(4) . ?
In17 S27 2.466(4) . ?
In18 S32 2.426(4) . ?
In18 S33 2.431(4) . ?
In18 S28 2.484(4) . ?
In18 S18 2.505(4) . ?
In19 S33 2.413(4) . ?
In19 S34 2.430(3) . ?
In19 S29 2.468(3) . ?
In19 S19 2.496(4) . ?
In20 S20 2.428(4) . ?
In20 S21 2.447(3) 4_566 ?
In20 S34 2.453(4) . ?
In20 S30 2.465(3) . ?
S6 Fe1 2.365(4) . ?
S7 Fe2 2.353(4) . ?
S9 Fe3 2.376(4) . ?
S12 Fe1 2.355(4) . ?
S13 Fe2 2.356(4) . ?
S14 Fe1 2.370(4) . ?
S15 Fe1 2.344(3) . ?
S15 Fe4 2.350(4) . ?
S15 Fe2 2.352(3) . ?
S15 Fe3 2.355(4) . ?
S16 Fe2 2.368(4) . ?
S18 Fe3 2.379(4) . ?
S19 Fe3 2.360(4) . ?
S21 In20 2.447(3) 4_565 ?
S22 Fe5 2.643(3) . ?
S25 Fe4 2.359(4) . ?
S27 Fe6 2.668(4) 2_547 ?
S28 Fe4 2.346(4) . ?
S29 Fe4 2.361(4) . ?
S30 Fe6 2.606(4) . ?
Fe5 N1 2.160(10) . ?
Fe5 N1 2.160(10) 3_557 ?
Fe5 N2 2.223(10) . ?
Fe5 N2 2.223(10) 3_557 ?
Fe5 S22 2.643(4) 3_557 ?
Fe6 N5 2.165(14) . ?
Fe6 N4 2.165(13) . ?
Fe6 N6 2.179(13) . ?
Fe6 N3 2.203(13) . ?
Fe6 S27 2.668(4) 2_557 ?
Fe7 N11 2.175(19) . ?
Fe7 N7 2.202(17) . ?
Fe7 N8 2.216(18) . ?
Fe7 N10 2.219(19) . ?
Fe7 N12 2.23(2) . ?
Fe7 N9 2.241(17) . ?
Fe8 N17A 2.09(4) . ?
Fe8 N13 2.13(2) . ?
Fe8 N17 2.13(4) . ?
Fe8 N14 2.16(2) . ?
Fe8 N15 2.23(2) . ?
Fe8 N16A 2.27(4) . ?
Fe8 N18 2.27(4) . ?
Fe8 N18A 2.33(5) . ?
Fe8 N16 2.36(4) . ?
N1 C1A 1.45(4) . ?
N1 C1 1.52(4) . ?
N2 C6 1.40(4) . ?
N2 C6A 1.66(4) . ?
N3 C7 1.54(2) . ?
N4 C12 1.40(2) . ?
N5 C13 1.56(4) . ?
N6 C18 1.45(3) . ?
N7 C19 1.53(2) . ?
N8 C24 1.46(3) . ?
N9 C25 1.51(3) . ?
N10 C30 1.51(3) . ?
N11 C31 1.46(3) . ?
N12 C36 1.55(3) . ?
N13 C37 1.33(3) . ?
N14 C42 1.55(4) . ?
N15 C43 1.49(3) . ?
N16 C48 1.34(5) . ?
N16A C48A 1.64(7) . ?
N17A N17 1.53(6) . ?
N17A C49 1.70(6) . ?
N17 C49 1.56(4) . ?
N18A C54 1.27(5) . ?
N18A N18 1.49(5) . ?
N18 C54 1.35(4) . ?
N19 C55 1.519(17) . ?
N20 C60 1.63(4) . ?
N21 C61 1.52(2) . ?
N22 C66 1.42(3) . ?
C1 C1A 0.70(6) . ?
C1 C6 1.51(6) . ?
C1 C6A 1.53(7) . ?
C1 C2 1.59(5) . ?
C1A C6A 1.19(6) . ?
C1A C6 1.51(7) . ?
C1A C2 1.57(5) . ?
C2 C3 1.60(3) . ?
C3 C4 1.30(3) . ?
C4 C5 1.54(3) . ?
C5 C6 1.53(4) . ?
C5 C6A 1.68(5) . ?
C6 C6A 0.73(6) . ?
C7 C12 1.51(3) . ?
C7 C8 1.57(3) . ?
C8 C9 1.52(3) . ?
C9 C10 1.56(3) . ?
C10 C11 1.49(3) . ?
C11 C12 1.63(2) . ?
C13 C18 1.21(4) . ?
C13 C14 1.62(8) . ?
C14 C15 1.42(10) . ?
C15 C16 1.03(8) . ?
C16 C17 1.79(4) . ?
C17 C18 1.61(4) . ?
C19 C20 1.49(3) . ?
C19 C24 1.60(3) . ?
C20 C21 1.54(3) . ?
C21 C22 1.66(4) . ?
C22 C23 1.52(4) . ?
C23 C24 1.60(3) . ?
C25 C30 1.55(3) . ?
C25 C26 1.62(4) . ?
C26 C27 1.64(4) . ?
C27 C28 1.57(4) . ?
C28 C29 1.56(4) . ?
C29 C30 1.59(3) . ?
C31 C32 1.33(3) . ?
C31 C36 1.57(4) . ?
C32 C33 1.52(4) . ?
C33 C34 1.46(4) . ?
C34 C35 1.41(4) . ?
C35 C36 1.54(4) . ?
C37 C38 1.50(4) . ?
C37 C42 1.63(4) . ?
C38 C39 1.37(4) . ?
C39 C40 1.57(4) . ?
C40 C41 1.66(4) . ?
C41 C42 1.55(4) . ?
C43 C48 1.32(5) . ?
C43 C44 1.59(4) . ?
C43 C48A 1.69(8) . ?
C44 C45 1.37(4) . ?
C45 C46 1.55(5) . ?
C46 C47 1.60(4) . ?
C47 C48 1.71(5) . ?
C49 C54 1.55(3) . ?
C49 C50 1.65(4) . ?
C50 C51 1.50(4) . ?
C51 C52 1.57(4) . ?
C52 C53 1.50(4) . ?
C53 C54 1.59(3) . ?
C55 C60 1.59(4) . ?
C55 C56 1.71(4) . ?
C56 C57 1.52(4) . ?
C57 C58 1.52(4) . ?
C58 C59 1.77(4) . ?
C59 C60 1.55(4) . ?
C61 C66 1.47(3) . ?
C61 C62 1.59(3) . ?
C62 C63 1.69(5) . ?
C63 C64 1.67(6) . ?
C64 C65 1.55(6) . ?
C65 C66 1.80(5) . ?
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
S5 In3 S2 In1 -179.66(15) . . . . ?
S7 In3 S2 In1 61.41(19) . . . . ?
S6 In3 S2 In1 -61.52(19) . . . . ?
S4 In1 S2 In3 -65.66(19) . . . . ?
S3 In1 S2 In3 67.19(19) . . . . ?
S1 In1 S2 In3 -176.30(17) . . . . ?
S8 In2 S3 In1 -172.52(17) . . . . ?
S6 In2 S3 In1 67.77(19) . . . . ?
S9 In2 S3 In1 -56.2(2) . . . . ?
S4 In1 S3 In2 59.3(2) . . . . ?
S2 In1 S3 In2 -71.1(2) . . . . ?
S1 In1 S3 In2 172.04(19) . . . . ?
S3 In1 S4 In4 -62.6(2) . . . . ?
S2 In1 S4 In4 66.19(19) . . . . ?
S1 In1 S4 In4 -178.92(18) . . . . ?
S10 In4 S4 In1 179.37(15) . . . . ?
S9 In4 S4 In1 60.28(19) . . . . ?
S7 In4 S4 In1 -61.37(18) . . . . ?
S2 In3 S5 In5 178.21(15) . . . . ?
S7 In3 S5 In5 -62.45(17) . . . . ?
S6 In3 S5 In5 59.11(17) . . . . ?
S11 In5 S5 In3 179.14(14) . . . . ?
S13 In5 S5 In3 62.11(17) . . . . ?
S12 In5 S5 In3 -61.00(16) . . . . ?
S8 In2 S6 Fe1 63.53(18) . . . . ?
S3 In2 S6 Fe1 179.84(15) . . . . ?
S9 In2 S6 Fe1 -54.57(17) . . . . ?
S8 In2 S6 In3 179.73(13) . . . . ?
S3 In2 S6 In3 -63.97(17) . . . . ?
S9 In2 S6 In3 61.62(16) . . . . ?
S5 In3 S6 Fe1 -65.76(17) . . . . ?
S2 In3 S6 Fe1 177.44(15) . . . . ?
S7 In3 S6 Fe1 54.95(18) . . . . ?
S5 In3 S6 In2 178.51(13) . . . . ?
S2 In3 S6 In2 61.71(18) . . . . ?
S7 In3 S6 In2 -60.78(17) . . . . ?
S5 In3 S7 Fe2 64.34(17) . . . . ?
S2 In3 S7 Fe2 -178.51(15) . . . . ?
S6 In3 S7 Fe2 -55.95(18) . . . . ?
S5 In3 S7 In4 -178.97(12) . . . . ?
S2 In3 S7 In4 -61.82(18) . . . . ?
S6 In3 S7 In4 60.74(16) . . . . ?
S10 In4 S7 Fe2 -64.07(17) . . . . ?
S4 In4 S7 Fe2 177.56(14) . . . . ?
S9 In4 S7 Fe2 55.87(17) . . . . ?
S10 In4 S7 In3 179.64(13) . . . . ?
S4 In4 S7 In3 61.27(17) . . . . ?
S9 In4 S7 In3 -60.42(16) . . . . ?
S17 In8 S8 In2 177.53(16) . . . . ?
S18 In8 S8 In2 -64.69(19) . . . . ?
S14 In8 S8 In2 59.87(18) . . . . ?
S3 In2 S8 In8 -175.92(17) . . . . ?
S6 In2 S8 In8 -58.76(19) . . . . ?
S9 In2 S8 In8 62.47(18) . . . . ?
S8 In2 S9 Fe3 -67.12(18) . . . . ?
S3 In2 S9 Fe3 176.34(16) . . . . ?
S6 In2 S9 Fe3 54.32(18) . . . . ?
S8 In2 S9 In4 176.73(14) . . . . ?
S3 In2 S9 In4 60.19(19) . . . . ?
S6 In2 S9 In4 -61.83(16) . . . . ?
S10 In4 S9 Fe3 63.68(17) . . . . ?
S4 In4 S9 Fe3 -177.80(15) . . . . ?
S7 In4 S9 Fe3 -56.56(17) . . . . ?
S10 In4 S9 In2 -179.49(14) . . . . ?
S4 In4 S9 In2 -60.97(17) . . . . ?
S7 In4 S9 In2 60.27(16) . . . . ?
S4 In4 S10 In10 178.32(15) . . . . ?
S9 In4 S10 In10 -61.73(18) . . . . ?
S7 In4 S10 In10 59.00(17) . . . . ?
S20 In10 S10 In4 177.97(14) . . . . ?
S16 In10 S10 In4 -62.37(17) . . . . ?
S19 In10 S10 In4 63.48(17) . . . . ?
S5 In5 S11 In11 179.69(14) . . . . ?
S13 In5 S11 In11 -63.37(16) . . . . ?
S12 In5 S11 In11 60.95(16) . . . . ?
S21 In11 S11 In5 -172.74(12) . . . . ?
S23 In11 S11 In5 66.97(15) . . . . ?
S22 In11 S11 In5 -60.95(16) . . . . ?
S24 In12 S12 Fe1 -66.84(15) . . . . ?
S22 In12 S12 Fe1 176.38(12) . . . . ?
S25 In12 S12 Fe1 54.05(16) . . . . ?
S24 In12 S12 In5 -179.87(11) . . . . ?
S22 In12 S12 In5 63.35(14) . . . . ?
S25 In12 S12 In5 -58.98(14) . . . . ?
S11 In5 S12 Fe1 -176.05(13) . . . . ?
S5 In5 S12 Fe1 67.76(16) . . . . ?
S13 In5 S12 Fe1 -53.46(16) . . . . ?
S11 In5 S12 In12 -62.09(15) . . . . ?
S5 In5 S12 In12 -178.28(12) . . . . ?
S13 In5 S12 In12 60.50(15) . . . . ?
S11 In5 S13 Fe2 -178.62(13) . . . . ?
S5 In5 S13 Fe2 -63.99(17) . . . . ?
S12 In5 S13 Fe2 57.57(17) . . . . ?
S11 In5 S13 In13 60.54(15) . . . . ?
S5 In5 S13 In13 175.17(13) . . . . ?
S12 In5 S13 In13 -63.27(15) . . . . ?
S23 In13 S13 Fe2 -179.77(13) . . . . ?
S26 In13 S13 Fe2 64.87(16) . . . . ?
S25 In13 S13 Fe2 -56.10(16) . . . . ?
S23 In13 S13 In5 -61.90(15) . . . . ?
S26 In13 S13 In5 -177.26(12) . . . . ?
S25 In13 S13 In5 61.77(14) . . . . ?
S24 In14 S14 Fe1 66.88(16) . . . . ?
S27 In14 S14 Fe1 -177.27(13) . . . . ?
S28 In14 S14 Fe1 -54.63(16) . . . . ?
S24 In14 S14 In8 -178.87(11) . . . . ?
S27 In14 S14 In8 -63.02(15) . . . . ?
S28 In14 S14 In8 59.62(14) . . . . ?
S17 In8 S14 Fe1 177.92(15) . . . . ?
S8 In8 S14 Fe1 -68.87(17) . . . . ?
S18 In8 S14 Fe1 53.23(18) . . . . ?
S17 In8 S14 In14 65.37(16) . . . . ?
S8 In8 S14 In14 178.57(13) . . . . ?
S18 In8 S14 In14 -59.32(15) . . . . ?
S26 In16 S16 Fe2 -66.56(16) . . . . ?
S30 In16 S16 Fe2 176.82(13) . . . . ?
S29 In16 S16 Fe2 53.19(16) . . . . ?
S26 In16 S16 In10 -178.91(11) . . . . ?
S30 In16 S16 In10 64.47(14) . . . . ?
S29 In16 S16 In10 -59.15(14) . . . . ?
S10 In10 S16 Fe2 68.97(16) . . . . ?
S20 In10 S16 Fe2 -176.54(13) . . . . ?
S19 In10 S16 Fe2 -55.43(17) . . . . ?
S10 In10 S16 In16 -177.83(12) . . . . ?
S20 In10 S16 In16 -63.34(15) . . . . ?
S19 In10 S16 In16 57.77(15) . . . . ?
S8 In8 S17 In17 179.29(16) . . . . ?
S18 In8 S17 In17 61.67(19) . . . . ?
S14 In8 S17 In17 -65.14(18) . . . . ?
S32 In17 S17 In8 -63.73(19) . . . . ?
S31 In17 S17 In8 178.81(17) . . . . ?
S27 In17 S17 In8 65.89(18) . . . . ?
S17 In8 S18 Fe3 -179.49(15) . . . . ?
S8 In8 S18 Fe3 66.55(18) . . . . ?
S14 In8 S18 Fe3 -54.42(18) . . . . ?
S17 In8 S18 In18 -64.41(17) . . . . ?
S8 In8 S18 In18 -178.37(14) . . . . ?
S14 In8 S18 In18 60.66(16) . . . . ?
S32 In18 S18 Fe3 175.85(14) . . . . ?
S33 In18 S18 Fe3 -65.02(17) . . . . ?
S28 In18 S18 Fe3 53.48(16) . . . . ?
S32 In18 S18 In8 62.44(17) . . . . ?
S33 In18 S18 In8 -178.43(12) . . . . ?
S28 In18 S18 In8 -59.94(15) . . . . ?
S10 In10 S19 Fe3 -64.69(17) . . . . ?
S20 In10 S19 Fe3 -177.16(14) . . . . ?
S16 In10 S19 Fe3 58.94(18) . . . . ?
S10 In10 S19 In19 177.36(13) . . . . ?
S20 In10 S19 In19 64.89(16) . . . . ?
S16 In10 S19 In19 -59.01(16) . . . . ?
S33 In19 S19 Fe3 67.98(17) . . . . ?
S34 In19 S19 Fe3 -177.76(14) . . . . ?
S29 In19 S19 Fe3 -55.41(17) . . . . ?
S33 In19 S19 In10 -177.18(13) . . . . ?
S34 In19 S19 In10 -62.92(16) . . . . ?
S29 In19 S19 In10 59.43(15) . . . . ?
S10 In10 S20 In20 178.07(14) . . . . ?
S16 In10 S20 In20 60.11(17) . . . . ?
S19 In10 S20 In20 -64.66(17) . . . . ?
S21 In20 S20 In10 -175.27(13) 4_566 . . . ?
S34 In20 S20 In10 64.86(16) . . . . ?
S30 In20 S20 In10 -59.93(16) . . . . ?
S11 In11 S21 In20 -54.95(17) . . . 4_565 ?
S23 In11 S21 In20 65.10(17) . . . 4_565 ?
S22 In11 S21 In20 -173.32(14) . . . 4_565 ?
S24 In12 S22 In11 176.56(13) . . . . ?
S12 In12 S22 In11 -63.87(15) . . . . ?
S25 In12 S22 In11 60.13(16) . . . . ?
S24 In12 S22 Fe5 42.12(16) . . . . ?
S12 In12 S22 Fe5 161.69(12) . . . . ?
S25 In12 S22 Fe5 -74.31(15) . . . . ?
S21 In11 S22 In12 -177.89(14) . . . . ?
S11 In11 S22 In12 62.54(15) . . . . ?
S23 In11 S22 In12 -61.33(17) . . . . ?
S21 In11 S22 Fe5 -45.23(16) . . . . ?
S11 In11 S22 Fe5 -164.80(12) . . . . ?
S23 In11 S22 Fe5 71.32(16) . . . . ?
S26 In13 S23 In11 -179.18(13) . . . . ?
S25 In13 S23 In11 -56.80(16) . . . . ?
S13 In13 S23 In11 64.63(15) . . . . ?
S21 In11 S23 In13 170.12(12) . . . . ?
S11 In11 S23 In13 -67.02(15) . . . . ?
S22 In11 S23 In13 58.39(17) . . . . ?
S27 In14 S24 In12 -177.03(13) . . . . ?
S28 In14 S24 In12 62.62(16) . . . . ?
S14 In14 S24 In12 -59.72(15) . . . . ?
S22 In12 S24 In14 177.55(13) . . . . ?
S12 In12 S24 In14 58.38(15) . . . . ?
S25 In12 S24 In14 -65.04(15) . . . . ?
S23 In13 S25 Fe4 175.84(13) . . . . ?
S26 In13 S25 Fe4 -64.58(16) . . . . ?
S13 In13 S25 Fe4 54.16(15) . . . . ?
S23 In13 S25 In12 60.91(16) . . . . ?
S26 In13 S25 In12 -179.51(12) . . . . ?
S13 In13 S25 In12 -60.77(14) . . . . ?
S24 In12 S25 Fe4 69.29(16) . . . . ?
S22 In12 S25 Fe4 -175.58(12) . . . . ?
S12 In12 S25 Fe4 -53.02(16) . . . . ?
S24 In12 S25 In13 -176.64(12) . . . . ?
S22 In12 S25 In13 -61.50(15) . . . . ?
S12 In12 S25 In13 61.06(15) . . . . ?
S30 In16 S26 In13 178.53(13) . . . . ?
S16 In16 S26 In13 61.74(16) . . . . ?
S29 In16 S26 In13 -62.58(15) . . . . ?
S23 In13 S26 In16 -174.59(13) . . . . ?
S25 In13 S26 In16 62.18(16) . . . . ?
S13 In13 S26 In16 -57.29(15) . . . . ?
S24 In14 S27 In17 -175.76(13) . . . . ?
S28 In14 S27 In17 -57.57(17) . . . . ?
S14 In14 S27 In17 63.96(16) . . . . ?
S24 In14 S27 Fe6 -48.01(17) . . . 2_547 ?
S28 In14 S27 Fe6 70.18(17) . . . 2_547 ?
S14 In14 S27 Fe6 -168.29(14) . . . 2_547 ?
S32 In17 S27 In14 65.14(17) . . . . ?
S17 In17 S27 In14 -67.05(16) . . . . ?
S31 In17 S27 In14 179.59(18) . . . . ?
S32 In17 S27 Fe6 -62.60(17) . . . 2_547 ?
S17 In17 S27 Fe6 165.21(14) . . . 2_547 ?
S31 In17 S27 Fe6 51.9(2) . . . 2_547 ?
S24 In14 S28 Fe4 -65.39(17) . . . . ?
S27 In14 S28 Fe4 178.41(14) . . . . ?
S14 In14 S28 Fe4 58.22(17) . . . . ?
S24 In14 S28 In18 171.53(12) . . . . ?
S27 In14 S28 In18 55.33(17) . . . . ?
S14 In14 S28 In18 -64.85(16) . . . . ?
S32 In18 S28 Fe4 -179.96(15) . . . . ?
S33 In18 S28 Fe4 61.03(18) . . . . ?
S18 In18 S28 Fe4 -58.31(17) . . . . ?
S32 In18 S28 In14 -58.01(18) . . . . ?
S33 In18 S28 In14 -177.02(13) . . . . ?
S18 In18 S28 In14 63.63(15) . . . . ?
S33 In19 S29 Fe4 -65.02(17) . . . . ?
S34 In19 S29 Fe4 176.91(13) . . . . ?
S19 In19 S29 Fe4 55.02(16) . . . . ?
S33 In19 S29 In16 179.77(13) . . . . ?
S34 In19 S29 In16 61.70(16) . . . . ?
S19 In19 S29 In16 -60.19(15) . . . . ?
S26 In16 S29 Fe4 71.39(16) . . . . ?
S30 In16 S29 Fe4 -173.35(13) . . . . ?
S16 In16 S29 Fe4 -52.53(17) . . . . ?
S26 In16 S29 In19 -174.58(12) . . . . ?
S30 In16 S29 In19 -59.32(16) . . . . ?
S16 In16 S29 In19 61.50(15) . . . . ?
S26 In16 S30 In20 173.25(13) . . . . ?
S16 In16 S30 In20 -65.98(15) . . . . ?
S29 In16 S30 In20 58.66(17) . . . . ?
S26 In16 S30 Fe6 43.69(18) . . . . ?
S16 In16 S30 Fe6 164.47(14) . . . . ?
S29 In16 S30 Fe6 -70.89(17) . . . . ?
S20 In20 S30 In16 64.83(16) . . . . ?
S21 In20 S30 In16 -179.47(14) 4_566 . . . ?
S34 In20 S30 In16 -60.67(17) . . . . ?
S20 In20 S30 Fe6 -163.10(13) . . . . ?
S21 In20 S30 Fe6 -47.41(17) 4_566 . . . ?
S34 In20 S30 Fe6 71.40(16) . . . . ?
S33 In18 S32 In17 -178.50(15) . . . . ?
S28 In18 S32 In17 61.91(18) . . . . ?
S18 In18 S32 In17 -58.00(18) . . . . ?
S17 In17 S32 In18 62.03(19) . . . . ?
S31 In17 S32 In18 179.32(17) . . . . ?
S27 In17 S32 In18 -66.83(17) . . . . ?
S34 In19 S33 In18 -177.68(15) . . . . ?
S29 In19 S33 In18 61.45(18) . . . . ?
S19 In19 S33 In18 -60.74(17) . . . . ?
S32 In18 S33 In19 -177.86(15) . . . . ?
S28 In18 S33 In19 -56.42(18) . . . . ?
S18 In18 S33 In19 61.34(18) . . . . ?
S33 In19 S34 In20 173.99(15) . . . . ?
S29 In19 S34 In20 -63.68(17) . . . . ?
S19 In19 S34 In20 58.86(17) . . . . ?
S20 In20 S34 In19 -61.22(17) . . . . ?
S21 In20 S34 In19 -179.74(14) 4_566 . . . ?
S30 In20 S34 In19 63.20(17) . . . . ?
Fe4 S15 Fe1 S12 58.03(17) . . . . ?
Fe2 S15 Fe1 S12 -60.89(18) . . . . ?
Fe3 S15 Fe1 S12 178.60(13) . . . . ?
Fe4 S15 Fe1 S6 177.87(14) . . . . ?
Fe2 S15 Fe1 S6 58.94(19) . . . . ?
Fe3 S15 Fe1 S6 -61.56(18) . . . . ?
Fe4 S15 Fe1 S14 -63.16(18) . . . . ?
Fe2 S15 Fe1 S14 177.91(14) . . . . ?
Fe3 S15 Fe1 S14 57.40(19) . . . . ?
In12 S12 Fe1 S15 -57.08(17) . . . . ?
In5 S12 Fe1 S15 55.45(17) . . . . ?
In12 S12 Fe1 S6 178.46(13) . . . . ?
In5 S12 Fe1 S6 -69.01(16) . . . . ?
In12 S12 Fe1 S14 69.16(16) . . . . ?
In5 S12 Fe1 S14 -178.31(13) . . . . ?
In2 S6 Fe1 S15 58.61(18) . . . . ?
In3 S6 Fe1 S15 -56.58(18) . . . . ?
In2 S6 Fe1 S12 -175.74(13) . . . . ?
In3 S6 Fe1 S12 69.07(16) . . . . ?
In2 S6 Fe1 S14 -66.02(17) . . . . ?
In3 S6 Fe1 S14 178.79(14) . . . . ?
In14 S14 Fe1 S15 58.78(18) . . . . ?
In8 S14 Fe1 S15 -53.80(18) . . . . ?
In14 S14 Fe1 S12 -67.86(16) . . . . ?
In8 S14 Fe1 S12 179.56(13) . . . . ?
In14 S14 Fe1 S6 -177.37(14) . . . . ?
In8 S14 Fe1 S6 70.05(17) . . . . ?
Fe1 S15 Fe2 S7 -60.60(18) . . . . ?
Fe4 S15 Fe2 S7 -179.32(13) . . . . ?
Fe3 S15 Fe2 S7 59.56(18) . . . . ?
Fe1 S15 Fe2 S13 62.00(18) . . . . ?
Fe4 S15 Fe2 S13 -56.72(17) . . . . ?
Fe3 S15 Fe2 S13 -177.84(14) . . . . ?
Fe1 S15 Fe2 S16 179.42(14) . . . . ?
Fe4 S15 Fe2 S16 60.70(18) . . . . ?
Fe3 S15 Fe2 S16 -60.41(19) . . . . ?
In3 S7 Fe2 S15 59.26(18) . . . . ?
In4 S7 Fe2 S15 -57.46(17) . . . . ?
In3 S7 Fe2 S13 -64.21(17) . . . . ?
In4 S7 Fe2 S13 179.07(13) . . . . ?
In3 S7 Fe2 S16 -175.79(14) . . . . ?
In4 S7 Fe2 S16 67.49(16) . . . . ?
In5 S13 Fe2 S15 -60.68(17) . . . . ?
In13 S13 Fe2 S15 56.94(17) . . . . ?
In5 S13 Fe2 S7 64.28(16) . . . . ?
In13 S13 Fe2 S7 -178.11(13) . . . . ?
In5 S13 Fe2 S16 176.22(13) . . . . ?
In13 S13 Fe2 S16 -66.16(16) . . . . ?
In16 S16 Fe2 S15 -57.37(18) . . . . ?
In10 S16 Fe2 S15 55.24(18) . . . . ?
In16 S16 Fe2 S7 178.24(13) . . . . ?
In10 S16 Fe2 S7 -69.15(16) . . . . ?
In16 S16 Fe2 S13 63.50(16) . . . . ?
In10 S16 Fe2 S13 176.11(13) . . . . ?
Fe1 S15 Fe3 S19 -177.46(14) . . . . ?
Fe4 S15 Fe3 S19 -57.86(18) . . . . ?
Fe2 S15 Fe3 S19 62.51(18) . . . . ?
Fe1 S15 Fe3 S9 60.02(18) . . . . ?
Fe4 S15 Fe3 S9 179.62(14) . . . . ?
Fe2 S15 Fe3 S9 -60.01(18) . . . . ?
Fe1 S15 Fe3 S18 -60.40(19) . . . . ?
Fe4 S15 Fe3 S18 59.19(18) . . . . ?
Fe2 S15 Fe3 S18 179.56(14) . . . . ?
In10 S19 Fe3 S15 -60.44(18) . . . . ?
In19 S19 Fe3 S15 55.61(18) . . . . ?
In10 S19 Fe3 S9 63.76(18) . . . . ?
In19 S19 Fe3 S9 179.80(14) . . . . ?
In10 S19 Fe3 S18 176.10(15) . . . . ?
In19 S19 Fe3 S18 -67.85(17) . . . . ?
In2 S9 Fe3 S15 -56.81(18) . . . . ?
In4 S9 Fe3 S15 58.82(17) . . . . ?
In2 S9 Fe3 S19 179.71(14) . . . . ?
In4 S9 Fe3 S19 -64.65(18) . . . . ?
In2 S9 Fe3 S18 68.62(17) . . . . ?
In4 S9 Fe3 S18 -175.74(14) . . . . ?
In8 S18 Fe3 S15 58.01(19) . . . . ?
In18 S18 Fe3 S15 -56.47(18) . . . . ?
In8 S18 Fe3 S19 179.11(15) . . . . ?
In18 S18 Fe3 S19 64.63(17) . . . . ?
In8 S18 Fe3 S9 -65.96(18) . . . . ?
In18 S18 Fe3 S9 179.56(14) . . . . ?
In14 S28 Fe4 S15 -60.43(17) . . . . ?
In18 S28 Fe4 S15 60.88(18) . . . . ?
In14 S28 Fe4 S25 64.48(17) . . . . ?
In18 S28 Fe4 S25 -174.20(14) . . . . ?
In14 S28 Fe4 S29 175.25(14) . . . . ?
In18 S28 Fe4 S29 -63.44(18) . . . . ?
Fe1 S15 Fe4 S28 61.21(17) . . . . ?
Fe2 S15 Fe4 S28 -179.76(13) . . . . ?
Fe3 S15 Fe4 S28 -58.82(17) . . . . ?
Fe1 S15 Fe4 S25 -57.38(17) . . . . ?
Fe2 S15 Fe4 S25 61.66(17) . . . . ?
Fe3 S15 Fe4 S25 -177.41(13) . . . . ?
Fe1 S15 Fe4 S29 -178.18(13) . . . . ?
Fe2 S15 Fe4 S29 -59.15(17) . . . . ?
Fe3 S15 Fe4 S29 61.79(17) . . . . ?
In13 S25 Fe4 S28 179.02(13) . . . . ?
In12 S25 Fe4 S28 -65.57(16) . . . . ?
In13 S25 Fe4 S15 -60.06(16) . . . . ?
In12 S25 Fe4 S15 55.34(17) . . . . ?
In13 S25 Fe4 S29 65.82(15) . . . . ?
In12 S25 Fe4 S29 -178.78(13) . . . . ?
In19 S29 Fe4 S28 62.24(17) . . . . ?
In16 S29 Fe4 S28 176.62(14) . . . . ?
In19 S29 Fe4 S15 -59.36(16) . . . . ?
In16 S29 Fe4 S15 55.03(17) . . . . ?
In19 S29 Fe4 S25 173.65(13) . . . . ?
In16 S29 Fe4 S25 -71.97(16) . . . . ?
In12 S22 Fe5 N1 -67.9(3) . . . . ?
In11 S22 Fe5 N1 163.7(3) . . . . ?
In12 S22 Fe5 N1 112.1(3) . . . 3_557 ?
In11 S22 Fe5 N1 -16.3(3) . . . 3_557 ?
In12 S22 Fe5 N2 -150.3(3) . . . . ?
In11 S22 Fe5 N2 81.3(3) . . . . ?
In12 S22 Fe5 N2 29.7(3) . . . 3_557 ?
In11 S22 Fe5 N2 -98.7(3) . . . 3_557 ?
In12 S22 Fe5 S22 124(100) . . . 3_557 ?
In11 S22 Fe5 S22 -5(100) . . . 3_557 ?
In16 S30 Fe6 N5 97.9(6) . . . . ?
In20 S30 Fe6 N5 -28.6(6) . . . . ?
In16 S30 Fe6 N4 -169.6(4) . . . . ?
In20 S30 Fe6 N4 63.8(4) . . . . ?
In16 S30 Fe6 N6 15.9(5) . . . . ?
In20 S30 Fe6 N6 -110.6(4) . . . . ?
In16 S30 Fe6 N3 -87.7(4) . . . . ?
In20 S30 Fe6 N3 145.7(4) . . . . ?
In16 S30 Fe6 S27 27(28) . . . 2_557 ?
In20 S30 Fe6 S27 -100(28) . . . 2_557 ?
N1 Fe5 N1 C1A -86(26) 3_557 . . . ?
N2 Fe5 N1 C1A -10.6(19) . . . . ?
N2 Fe5 N1 C1A 169.4(19) 3_557 . . . ?
S22 Fe5 N1 C1A 81.9(19) 3_557 . . . ?
S22 Fe5 N1 C1A -98.1(19) . . . . ?
N1 Fe5 N1 C1 -57(26) 3_557 . . . ?
N2 Fe5 N1 C1 18.1(18) . . . . ?
N2 Fe5 N1 C1 -161.9(18) 3_557 . . . ?
S22 Fe5 N1 C1 110.7(18) 3_557 . . . ?
S22 Fe5 N1 C1 -69.3(18) . . . . ?
N1 Fe5 N2 C6 -8(2) . . . . ?
N1 Fe5 N2 C6 172(2) 3_557 . . . ?
N2 Fe5 N2 C6 -177(100) 3_557 . . . ?
S22 Fe5 N2 C6 -100(2) 3_557 . . . ?
S22 Fe5 N2 C6 80(2) . . . . ?
N1 Fe5 N2 C6A 17.1(17) . . . . ?
N1 Fe5 N2 C6A -162.9(17) 3_557 . . . ?
N2 Fe5 N2 C6A -152(100) 3_557 . . . ?
S22 Fe5 N2 C6A -74.4(17) 3_557 . . . ?
S22 Fe5 N2 C6A 105.6(17) . . . . ?
N5 Fe6 N3 C7 1(6) . . . . ?
N4 Fe6 N3 C7 -11.3(11) . . . . ?
N6 Fe6 N3 C7 169.2(10) . . . . ?
S30 Fe6 N3 C7 -98.0(10) . . . . ?
S27 Fe6 N3 C7 82.3(10) 2_557 . . . ?
N5 Fe6 N4 C12 165.7(13) . . . . ?
N6 Fe6 N4 C12 159(5) . . . . ?
N3 Fe6 N4 C12 -15.5(13) . . . . ?
S30 Fe6 N4 C12 72.4(12) . . . . ?
S27 Fe6 N4 C12 -107.6(12) 2_557 . . . ?
N4 Fe6 N5 C13 -175.8(17) . . . . ?
N6 Fe6 N5 C13 3.6(17) . . . . ?
N3 Fe6 N5 C13 172(5) . . . . ?
S30 Fe6 N5 C13 -89.3(17) . . . . ?
S27 Fe6 N5 C13 90.4(17) 2_557 . . . ?
N5 Fe6 N6 C18 7.3(18) . . . . ?
N4 Fe6 N6 C18 14(6) . . . . ?
N3 Fe6 N6 C18 -171.5(18) . . . . ?
S30 Fe6 N6 C18 100.3(18) . . . . ?
S27 Fe6 N6 C18 -79.7(18) 2_557 . . . ?
N11 Fe7 N7 C19 151.3(13) . . . . ?
N8 Fe7 N7 C19 -20.7(13) . . . . ?
N10 Fe7 N7 C19 -62(4) . . . . ?
N12 Fe7 N7 C19 69.8(14) . . . . ?
N9 Fe7 N7 C19 -116.1(13) . . . . ?
N11 Fe7 N8 C24 -63(4) . . . . ?
N7 Fe7 N8 C24 -14.9(16) . . . . ?
N10 Fe7 N8 C24 157.9(16) . . . . ?
N12 Fe7 N8 C24 -110.4(17) . . . . ?
N9 Fe7 N8 C24 79.3(16) . . . . ?
N11 Fe7 N9 C25 -93.4(18) . . . . ?
N7 Fe7 N9 C25 172.4(18) . . . . ?
N8 Fe7 N9 C25 93.3(18) . . . . ?
N10 Fe7 N9 C25 1.4(18) . . . . ?
N12 Fe7 N9 C25 -36(4) . . . . ?
N11 Fe7 N10 C30 59.0(17) . . . . ?
N7 Fe7 N10 C30 -88(4) . . . . ?
N8 Fe7 N10 C30 -128.0(17) . . . . ?
N12 Fe7 N10 C30 140.3(17) . . . . ?
N9 Fe7 N10 C30 -32.2(16) . . . . ?
N7 Fe7 N11 C31 -110(2) . . . . ?
N8 Fe7 N11 C31 -64(5) . . . . ?
N10 Fe7 N11 C31 76(2) . . . . ?
N12 Fe7 N11 C31 -15(2) . . . . ?
N9 Fe7 N11 C31 154(2) . . . . ?
N11 Fe7 N12 C36 -14.9(18) . . . . ?
N7 Fe7 N12 C36 78.4(18) . . . . ?
N8 Fe7 N12 C36 157.0(18) . . . . ?
N10 Fe7 N12 C36 -109.8(18) . . . . ?
N9 Fe7 N12 C36 -74(4) . . . . ?
N17A Fe8 N13 C37 -86(3) . . . . ?
N17 Fe8 N13 C37 -110(3) . . . . ?
N14 Fe8 N13 C37 5(3) . . . . ?
N15 Fe8 N13 C37 105(3) . . . . ?
N16A Fe8 N13 C37 30(3) . . . . ?
N18 Fe8 N13 C37 -169(3) . . . . ?
N18A Fe8 N13 C37 -139(3) . . . . ?
N16 Fe8 N13 C37 79(3) . . . . ?
N17A Fe8 N14 C42 81(2) . . . . ?
N13 Fe8 N14 C42 -23.6(19) . . . . ?
N17 Fe8 N14 C42 120(2) . . . . ?
N15 Fe8 N14 C42 -109.9(19) . . . . ?
N16A Fe8 N14 C42 -162(3) . . . . ?
N18 Fe8 N14 C42 28(10) . . . . ?
N18A Fe8 N14 C42 28(3) . . . . ?
N16 Fe8 N14 C42 179(2) . . . . ?
N17A Fe8 N15 C43 72(5) . . . . ?
N13 Fe8 N15 C43 -148(2) . . . . ?
N17 Fe8 N15 C43 56(3) . . . . ?
N14 Fe8 N15 C43 -68(2) . . . . ?
N16A Fe8 N15 C43 -40(3) . . . . ?
N18 Fe8 N15 C43 117(3) . . . . ?
N18A Fe8 N15 C43 143(3) . . . . ?
N16 Fe8 N15 C43 21(2) . . . . ?
N17A Fe8 N16 C48 178(3) . . . . ?
N13 Fe8 N16 C48 12(4) . . . . ?
N17 Fe8 N16 C48 -162(3) . . . . ?
N14 Fe8 N16 C48 83(3) . . . . ?
N15 Fe8 N16 C48 -15(3) . . . . ?
N16A Fe8 N16 C48 70(3) . . . . ?
N18 Fe8 N16 C48 -101(3) . . . . ?
N18A Fe8 N16 C48 -122(3) . . . . ?
N17A Fe8 N16A C48A -157(4) . . . . ?
N13 Fe8 N16A C48A 90(4) . . . . ?
N17 Fe8 N16A C48A -113(4) . . . . ?
N14 Fe8 N16A C48A 134(5) . . . . ?
N15 Fe8 N16A C48A 7(4) . . . . ?
N18 Fe8 N16A C48A -49(5) . . . . ?
N18A Fe8 N16A C48A 173(8) . . . . ?
N16 Fe8 N16A C48A -69(4) . . . . ?
N13 Fe8 N17A N17 -159(2) . . . . ?
N14 Fe8 N17A N17 120(2) . . . . ?
N15 Fe8 N17A N17 -20(5) . . . . ?
N16A Fe8 N17A N17 87(3) . . . . ?
N18 Fe8 N17A N17 -66(2) . . . . ?
N18A Fe8 N17A N17 -100(3) . . . . ?
N16 Fe8 N17A N17 27(2) . . . . ?
N13 Fe8 N17A C49 -113(2) . . . . ?
N17 Fe8 N17A C49 46(3) . . . . ?
N14 Fe8 N17A C49 166(2) . . . . ?
N15 Fe8 N17A C49 26(5) . . . . ?
N16A Fe8 N17A C49 133(2) . . . . ?
N18 Fe8 N17A C49 -20(2) . . . . ?
N18A Fe8 N17A C49 -54(2) . . . . ?
N16 Fe8 N17A C49 73(2) . . . . ?
Fe8 N17A N17 C49 124.1(19) . . . . ?
C49 N17A N17 Fe8 -124.1(19) . . . . ?
N13 Fe8 N17 N17A 36(3) . . . . ?
N14 Fe8 N17 N17A -70(2) . . . . ?
N15 Fe8 N17 N17A 173.3(19) . . . . ?
N16A Fe8 N17 N17A -106(2) . . . . ?
N18 Fe8 N17 N17A 102(2) . . . . ?
N18A Fe8 N17 N17A 63(2) . . . . ?
N16 Fe8 N17 N17A -149(3) . . . . ?
N17A Fe8 N17 C49 -54(3) . . . . ?
N13 Fe8 N17 C49 -18(5) . . . . ?
N14 Fe8 N17 C49 -123(3) . . . . ?
N15 Fe8 N17 C49 120(3) . . . . ?
N16A Fe8 N17 C49 -159(3) . . . . ?
N18 Fe8 N17 C49 49(3) . . . . ?
N18A Fe8 N17 C49 10(3) . . . . ?
N16 Fe8 N17 C49 158(4) . . . . ?
N17A Fe8 N18A C54 72(4) . . . . ?
N13 Fe8 N18A C54 -169(4) . . . . ?
N17 Fe8 N18A C54 29(3) . . . . ?
N14 Fe8 N18A C54 137(3) . . . . ?
N15 Fe8 N18A C54 -90(4) . . . . ?
N16A Fe8 N18A C54 105(9) . . . . ?
N18 Fe8 N18A C54 -43(3) . . . . ?
N16 Fe8 N18A C54 -6(4) . . . . ?
N17A Fe8 N18A N18 115(3) . . . . ?
N13 Fe8 N18A N18 -125(3) . . . . ?
N17 Fe8 N18A N18 72(3) . . . . ?
N14 Fe8 N18A N18 180(2) . . . . ?
N15 Fe8 N18A N18 -46(3) . . . . ?
N16A Fe8 N18A N18 148(8) . . . . ?
N16 Fe8 N18A N18 37(3) . . . . ?
Fe8 N18A N18 C54 -130(3) . . . . ?
C54 N18A N18 Fe8 130(3) . . . . ?
N17A Fe8 N18 C54 -13(3) . . . . ?
N13 Fe8 N18 C54 91(3) . . . . ?
N17 Fe8 N18 C54 -55(3) . . . . ?
N14 Fe8 N18 C54 40(12) . . . . ?
N15 Fe8 N18 C54 179(3) . . . . ?
N16A Fe8 N18 C54 -128(3) . . . . ?
N18A Fe8 N18 C54 40(3) . . . . ?
N16 Fe8 N18 C54 -111(3) . . . . ?
N17A Fe8 N18 N18A -53(3) . . . . ?
N13 Fe8 N18 N18A 51(3) . . . . ?
N17 Fe8 N18 N18A -95(3) . . . . ?
N14 Fe8 N18 N18A 0(11) . . . . ?
N15 Fe8 N18 N18A 139(3) . . . . ?
N16A Fe8 N18 N18A -168(3) . . . . ?
N16 Fe8 N18 N18A -151(3) . . . . ?
Fe5 N1 C1 C1A -91(7) . . . . ?
C1A N1 C1 C6 67(7) . . . . ?
Fe5 N1 C1 C6 -24(4) . . . . ?
C1A N1 C1 C6A 40(6) . . . . ?
Fe5 N1 C1 C6A -51(3) . . . . ?
C1A N1 C1 C2 -66(7) . . . . ?
Fe5 N1 C1 C2 -157.2(19) . . . . ?
C6 C1 C1A C6A 5(4) . . . . ?
N1 C1 C1A C6A 123(4) . . . . ?
C2 C1 C1A C6A -120(4) . . . . ?
C6 C1 C1A N1 -118(2) . . . . ?
C6A C1 C1A N1 -123(4) . . . . ?
C2 C1 C1A N1 117(2) . . . . ?
N1 C1 C1A C6 118(2) . . . . ?
C6A C1 C1A C6 -5(4) . . . . ?
C2 C1 C1A C6 -125(2) . . . . ?
C6 C1 C1A C2 125(2) . . . . ?
N1 C1 C1A C2 -117(2) . . . . ?
C6A C1 C1A C2 120(4) . . . . ?
Fe5 N1 C1A C1 99(7) . . . . ?
C1 N1 C1A C6A -102(9) . . . . ?
Fe5 N1 C1A C6A -3(5) . . . . ?
C1 N1 C1A C6 -71(7) . . . . ?
Fe5 N1 C1A C6 28(4) . . . . ?
C1 N1 C1A C2 74(7) . . . . ?
Fe5 N1 C1A C2 172(2) . . . . ?
C6A C1A C2 C1 100(9) . . . . ?
N1 C1A C2 C1 -76(7) . . . . ?
C6 C1A C2 C1 67(7) . . . . ?
C1 C1A C2 C3 -88(7) . . . . ?
C6A C1A C2 C3 12(5) . . . . ?
N1 C1A C2 C3 -163(2) . . . . ?
C6 C1A C2 C3 -20(5) . . . . ?
C6 C1 C2 C1A -66(7) . . . . ?
N1 C1 C2 C1A 63(7) . . . . ?
C6A C1 C2 C1A -42(6) . . . . ?
C1A C1 C2 C3 103(7) . . . . ?
C6 C1 C2 C3 37(4) . . . . ?
N1 C1 C2 C3 166(2) . . . . ?
C6A C1 C2 C3 61(4) . . . . ?
C1A C2 C3 C4 -10(4) . . . . ?
C1 C2 C3 C4 -38(4) . . . . ?
C2 C3 C4 C5 25(4) . . . . ?
C3 C4 C5 C6 -8(4) . . . . ?
C3 C4 C5 C6A -33(4) . . . . ?
Fe5 N2 C6 C6A 76(7) . . . . ?
C6A N2 C6 C1 -79(7) . . . . ?
Fe5 N2 C6 C1 -4(5) . . . . ?
C6A N2 C6 C1A -49(5) . . . . ?
Fe5 N2 C6 C1A 26(4) . . . . ?
C6A N2 C6 C5 92(8) . . . . ?
Fe5 N2 C6 C5 168(2) . . . . ?
C1A C1 C6 C6A -8(7) . . . . ?
N1 C1 C6 C6A -71(6) . . . . ?
C2 C1 C6 C6A 57(6) . . . . ?
C1A C1 C6 N2 83(7) . . . . ?
N1 C1 C6 N2 19(6) . . . . ?
C6A C1 C6 N2 90(6) . . . . ?
C2 C1 C6 N2 148(3) . . . . ?
N1 C1 C6 C1A -63(5) . . . . ?
C6A C1 C6 C1A 8(7) . . . . ?
C2 C1 C6 C1A 65(6) . . . . ?
C1A C1 C6 C5 -89(7) . . . . ?
N1 C1 C6 C5 -152(3) . . . . ?
C6A C1 C6 C5 -81(6) . . . . ?
C2 C1 C6 C5 -24(5) . . . . ?
C1 C1A C6 C6A 170(9) . . . . ?
N1 C1A C6 C6A -115(7) . . . . ?
C2 C1A C6 C6A 102(7) . . . . ?
C1 C1A C6 N2 -113(6) . . . . ?
C6A C1A C6 N2 77(6) . . . . ?
N1 C1A C6 N2 -39(6) . . . . ?
C2 C1A C6 N2 178(3) . . . . ?
C6A C1A C6 C1 -170(9) . . . . ?
N1 C1A C6 C1 74(6) . . . . ?
C2 C1A C6 C1 -68(6) . . . . ?
C1 C1A C6 C5 104(6) . . . . ?
C6A C1A C6 C5 -66(6) . . . . ?
N1 C1A C6 C5 179(3) . . . . ?
C2 C1A C6 C5 36(6) . . . . ?
C4 C5 C6 C6A -67(7) . . . . ?
C4 C5 C6 N2 -165(3) . . . . ?
C6A C5 C6 N2 -97(8) . . . . ?
C4 C5 C6 C1 7(5) . . . . ?
C6A C5 C6 C1 75(6) . . . . ?
C4 C5 C6 C1A -22(5) . . . . ?
C6A C5 C6 C1A 45(5) . . . . ?
N2 C6 C6A C1A -119(4) . . . . ?
C1 C6 C6A C1A 4(4) . . . . ?
C5 C6 C6A C1A 123(3) . . . . ?
N2 C6 C6A C1 -124(3) . . . . ?
C1A C6 C6A C1 -4(4) . . . . ?
C5 C6 C6A C1 119(3) . . . . ?
C1 C6 C6A N2 124(3) . . . . ?
C1A C6 C6A N2 119(4) . . . . ?
C5 C6 C6A N2 -117(4) . . . . ?
N2 C6 C6A C5 117(4) . . . . ?
C1 C6 C6A C5 -119(3) . . . . ?
C1A C6 C6A C5 -123(3) . . . . ?
C1 C1A C6A C6 -10(9) . . . . ?
N1 C1A C6A C6 80(7) . . . . ?
C2 C1A C6A C6 -95(7) . . . . ?
N1 C1A C6A C1 90(8) . . . . ?
C6 C1A C6A C1 10(9) . . . . ?
C2 C1A C6A C1 -86(7) . . . . ?
C1 C1A C6A N2 -67(8) . . . . ?
N1 C1A C6A N2 22(7) . . . . ?
C6 C1A C6A N2 -58(5) . . . . ?
C2 C1A C6A N2 -153(3) . . . . ?
C1 C1A C6A C5 59(8) . . . . ?
N1 C1A C6A C5 148(3) . . . . ?
C6 C1A C6A C5 68(6) . . . . ?
C2 C1A C6A C5 -27(7) . . . . ?
C1A C1 C6A C6 170(9) . . . . ?
N1 C1 C6A C6 116(6) . . . . ?
C2 C1 C6A C6 -131(5) . . . . ?
C6 C1 C6A C1A -170(9) . . . . ?
N1 C1 C6A C1A -54(6) . . . . ?
C2 C1 C6A C1A 59(6) . . . . ?
C1A C1 C6A N2 123(7) . . . . ?
C6 C1 C6A N2 -47(4) . . . . ?
N1 C1 C6A N2 69(4) . . . . ?
C2 C1 C6A N2 -178(2) . . . . ?
C1A C1 C6A C5 -132(7) . . . . ?
C6 C1 C6A C5 58(5) . . . . ?
N1 C1 C6A C5 174(2) . . . . ?
C2 C1 C6A C5 -73(4) . . . . ?
Fe5 N2 C6A C6 -110(7) . . . . ?
C6 N2 C6A C1A 83(8) . . . . ?
Fe5 N2 C6A C1A -27(4) . . . . ?
C6 N2 C6A C1 58(6) . . . . ?
Fe5 N2 C6A C1 -53(3) . . . . ?
C6 N2 C6A C5 -55(6) . . . . ?
Fe5 N2 C6A C5 -165.0(18) . . . . ?
C4 C5 C6A C6 121(7) . . . . ?
C6 C5 C6A C1A -87(8) . . . . ?
C4 C5 C6A C1A 34(5) . . . . ?
C6 C5 C6A C1 -63(6) . . . . ?
C4 C5 C6A C1 58(3) . . . . ?
C6 C5 C6A N2 48(6) . . . . ?
C4 C5 C6A N2 170(2) . . . . ?
Fe6 N3 C7 C12 35.0(18) . . . . ?
Fe6 N3 C7 C8 164.5(13) . . . . ?
C12 C7 C8 C9 -50(2) . . . . ?
N3 C7 C8 C9 -176.2(17) . . . . ?
C7 C8 C9 C10 44(3) . . . . ?
C8 C9 C10 C11 -49(3) . . . . ?
C9 C10 C11 C12 52(3) . . . . ?
Fe6 N4 C12 C7 41.5(19) . . . . ?
Fe6 N4 C12 C11 166.2(14) . . . . ?
N3 C7 C12 N4 -53(2) . . . . ?
C8 C7 C12 N4 179.9(15) . . . . ?
N3 C7 C12 C11 179.3(16) . . . . ?
C8 C7 C12 C11 53(2) . . . . ?
C10 C11 C12 N4 -180(2) . . . . ?
C10 C11 C12 C7 -53(3) . . . . ?
Fe6 N5 C13 C18 -18(5) . . . . ?
Fe6 N5 C13 C14 -165(3) . . . . ?
C18 C13 C14 C15 16(8) . . . . ?
N5 C13 C14 C15 159(5) . . . . ?
C13 C14 C15 C16 34(10) . . . . ?
C14 C15 C16 C17 -62(12) . . . . ?
C15 C16 C17 C18 37(9) . . . . ?
N5 C13 C18 N6 29(7) . . . . ?
C14 C13 C18 N6 166(4) . . . . ?
N5 C13 C18 C17 -169(3) . . . . ?
C14 C13 C18 C17 -31(8) . . . . ?
Fe6 N6 C18 C13 -22(5) . . . . ?
Fe6 N6 C18 C17 175(2) . . . . ?
C16 C17 C18 C13 9(5) . . . . ?
C16 C17 C18 N6 173(3) . . . . ?
Fe7 N7 C19 C20 166.5(14) . . . . ?
Fe7 N7 C19 C24 49.0(17) . . . . ?
N7 C19 C20 C21 -175(2) . . . . ?
C24 C19 C20 C21 -62(3) . . . . ?
C19 C20 C21 C22 62(3) . . . . ?
C20 C21 C22 C23 -61(3) . . . . ?
C21 C22 C23 C24 61(3) . . . . ?
Fe7 N8 C24 C19 46(2) . . . . ?
Fe7 N8 C24 C23 164.9(17) . . . . ?
C20 C19 C24 N8 176.8(19) . . . . ?
N7 C19 C24 N8 -63(2) . . . . ?
C20 C19 C24 C23 58(2) . . . . ?
N7 C19 C24 C23 178.3(18) . . . . ?
C22 C23 C24 N8 -176(3) . . . . ?
C22 C23 C24 C19 -59(3) . . . . ?
Fe7 N9 C25 C30 29(3) . . . . ?
Fe7 N9 C25 C26 151.6(19) . . . . ?
N9 C25 C26 C27 177(2) . . . . ?
C30 C25 C26 C27 -63(3) . . . . ?
C25 C26 C27 C28 51(3) . . . . ?
C26 C27 C28 C29 -53(4) . . . . ?
C27 C28 C29 C30 54(4) . . . . ?
Fe7 N10 C30 C25 58(2) . . . . ?
Fe7 N10 C30 C29 172.7(17) . . . . ?
N9 C25 C30 N10 -59(3) . . . . ?
C26 C25 C30 N10 -178(2) . . . . ?
N9 C25 C30 C29 -170(2) . . . . ?
C26 C25 C30 C29 70(3) . . . . ?
C28 C29 C30 N10 -171(2) . . . . ?
C28 C29 C30 C25 -59(3) . . . . ?
Fe7 N11 C31 C32 177(3) . . . . ?
Fe7 N11 C31 C36 41(3) . . . . ?
N11 C31 C32 C33 172(3) . . . . ?
C36 C31 C32 C33 -55(5) . . . . ?
C31 C32 C33 C34 47(6) . . . . ?
C32 C33 C34 C35 -32(7) . . . . ?
C33 C34 C35 C36 28(7) . . . . ?
C34 C35 C36 N12 -152(4) . . . . ?
C34 C35 C36 C31 -31(5) . . . . ?
Fe7 N12 C36 C35 162(2) . . . . ?
Fe7 N12 C36 C31 43(3) . . . . ?
C32 C31 C36 C35 45(5) . . . . ?
N11 C31 C36 C35 -173(3) . . . . ?
C32 C31 C36 N12 161(3) . . . . ?
N11 C31 C36 N12 -57(3) . . . . ?
Fe8 N13 C37 C38 174(3) . . . . ?
Fe8 N13 C37 C42 14(4) . . . . ?
N13 C37 C38 C39 167(4) . . . . ?
C42 C37 C38 C39 -36(5) . . . . ?
C37 C38 C39 C40 44(5) . . . . ?
C38 C39 C40 C41 -61(4) . . . . ?
C39 C40 C41 C42 67(4) . . . . ?
Fe8 N14 C42 C41 157(2) . . . . ?
Fe8 N14 C42 C37 39(3) . . . . ?
C40 C41 C42 N14 -179(2) . . . . ?
C40 C41 C42 C37 -57(4) . . . . ?
N13 C37 C42 N14 -36(4) . . . . ?
C38 C37 C42 N14 162(3) . . . . ?
N13 C37 C42 C41 -153(3) . . . . ?
C38 C37 C42 C41 45(5) . . . . ?
Fe8 N15 C43 C48 -26(4) . . . . ?
Fe8 N15 C43 C44 163(2) . . . . ?
Fe8 N15 C43 C48A 58(4) . . . . ?
C48 C43 C44 C45 20(6) . . . . ?
N15 C43 C44 C45 -171(4) . . . . ?
C48A C43 C44 C45 -66(5) . . . . ?
C43 C44 C45 C46 -33(6) . . . . ?
C44 C45 C46 C47 27(7) . . . . ?
C45 C46 C47 C48 -3(5) . . . . ?
Fe8 N16A C48A C43 21(5) . . . . ?
C48 C43 C48A N16A 64(5) . . . . ?
N15 C43 C48A N16A -49(5) . . . . ?
C44 C43 C48A N16A -168(4) . . . . ?
N15 C43 C48 N16 13(6) . . . . ?
C44 C43 C48 N16 -178(4) . . . . ?
C48A C43 C48 N16 -84(5) . . . . ?
N15 C43 C48 C47 -169(3) . . . . ?
C44 C43 C48 C47 1(7) . . . . ?
C48A C43 C48 C47 95(5) . . . . ?
Fe8 N16 C48 C43 7(6) . . . . ?
Fe8 N16 C48 C47 -172(3) . . . . ?
C46 C47 C48 C43 -8(6) . . . . ?
C46 C47 C48 N16 171(4) . . . . ?
N17A N17 C49 C54 -95(3) . . . . ?
Fe8 N17 C49 C54 -41(4) . . . . ?
N17A N17 C49 C50 150(3) . . . . ?
Fe8 N17 C49 C50 -156(3) . . . . ?
Fe8 N17 C49 N17A 54(3) . . . . ?
N17 N17A C49 C54 101(3) . . . . ?
Fe8 N17A C49 C54 47(3) . . . . ?
Fe8 N17A C49 N17 -54(2) . . . . ?
N17 N17A C49 C50 -52(5) . . . . ?
Fe8 N17A C49 C50 -105(4) . . . . ?
C54 C49 C50 C51 65(3) . . . . ?
N17 C49 C50 C51 175(3) . . . . ?
N17A C49 C50 C51 -144(4) . . . . ?
C49 C50 C51 C52 -65(4) . . . . ?
C50 C51 C52 C53 72(4) . . . . ?
C51 C52 C53 C54 -63(3) . . . . ?
Fe8 N18A C54 N18 49(3) . . . . ?
N18 N18A C54 C49 -106(3) . . . . ?
Fe8 N18A C54 C49 -57(3) . . . . ?
N18 N18A C54 C53 136(4) . . . . ?
Fe8 N18A C54 C53 -175(2) . . . . ?
Fe8 N18 C54 N18A -51(3) . . . . ?
N18A N18 C54 C49 97(4) . . . . ?
Fe8 N18 C54 C49 46(4) . . . . ?
N18A N18 C54 C53 -107(6) . . . . ?
Fe8 N18 C54 C53 -157(4) . . . . ?
N17 C49 C54 N18A 67(5) . . . . ?
C50 C49 C54 N18A 171(3) . . . . ?
N17A C49 C54 N18A 9(4) . . . . ?
N17 C49 C54 N18 -5(5) . . . . ?
C50 C49 C54 N18 99(4) . . . . ?
N17A C49 C54 N18 -63(4) . . . . ?
N17 C49 C54 C53 -170(3) . . . . ?
C50 C49 C54 C53 -66(4) . . . . ?
N17A C49 C54 C53 132(3) . . . . ?
C52 C53 C54 N18A 176(4) . . . . ?
C52 C53 C54 N18 -96(5) . . . . ?
C52 C53 C54 C49 61(4) . . . . ?
N19 C55 C56 C57 64(3) . . . . ?
C60 C55 C56 C57 -60(3) . . . . ?
C55 C56 C57 C58 55(3) . . . . ?
C56 C57 C58 C59 -54(4) . . . . ?
C57 C58 C59 C60 56(3) . . . . ?
C58 C59 C60 C55 -65(3) . . . . ?
C58 C59 C60 N20 -173(2) . . . . ?
N19 C55 C60 C59 -56(4) . . . . ?
C56 C55 C60 C59 69(3) . . . . ?
N19 C55 C60 N20 47(3) . . . . ?
C56 C55 C60 N20 173(2) . . . . ?
C66 C61 C62 C63 72(3) . . . . ?
N21 C61 C62 C63 -174(2) . . . . ?
C61 C62 C63 C64 -53(4) . . . . ?
C62 C63 C64 C65 68(5) . . . . ?
C63 C64 C65 C66 -78(5) . . . . ?
N21 C61 C66 N22 66(3) . . . . ?
C62 C61 C66 N22 -179(2) . . . . ?
N21 C61 C66 C65 170(2) . . . . ?
C62 C61 C66 C65 -75(3) . . . . ?
C64 C65 C66 N22 -178(3) . . . . ?
C64 C65 C66 C61 71(4) . . . . ?
