#------------------------------------------------------------------------------
#$Date: 2015-06-26 15:00:04 +0200 (vie 26 de jun de 2015) $
#$Revision: 139685 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/73/7117361.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_7117361
loop_
_publ_author_name
'Yu-Hong Wang'
'Jing Wu'
'Xiao-Wei Zhao'
'Li-Wen Qian'
'Qin-Yu Zhu'
'Jie Dai'
_publ_section_title
;
 A nano-scale triangular ring cluster of indium-selenide: the structure
 and templating effect
;
_journal_name_full               Chem.Commun.
_journal_page_first              10668
_journal_paper_doi               10.1039/C5cc03404C
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C444 H1061 Cl9 In84 Mn23 N148 O7 Se150'
_chemical_formula_weight         31658.89
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_sites_solution_hydrogens   .
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-04-16 deposited with the CCDC.
2015-05-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   34.7264(6)
_cell_length_b                   34.7264(6)
_cell_length_c                   155.851(3)
_cell_measurement_temperature    293(2)
_cell_volume                     162765(5)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_molecular_graphics    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1278
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_laue_measured_fraction_full 0.996
_diffrn_reflns_laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       148
_diffrn_reflns_limit_l_min       -148
_diffrn_reflns_number            314111
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        19.782
_diffrn_reflns_theta_max         19.782
_diffrn_reflns_theta_min         2.954
_exptl_absorpt_coefficient_mu    7.092
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication '
_exptl_crystal_density_diffrn    1.938
_exptl_crystal_F_000             88566
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.100
_refine_diff_density_max         11.073
_refine_diff_density_min         -4.830
_refine_diff_density_rms         0.254
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.167
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1214
_refine_ls_number_reflns         16330
_refine_ls_number_restraints     392
_refine_ls_restrained_S_all      1.157
_refine_ls_R_factor_all          0.1329
_refine_ls_R_factor_gt           0.0985
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0100P)²+38000.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1940
_refine_ls_wR_factor_ref         0.2164
_reflns_Friedel_coverage         0.000
_reflns_friedel_fraction_full    .
_reflns_friedel_fraction_max     .
_reflns_number_gt                12236
_reflns_number_total             16330
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5cc03404c2.cif
_cod_data_source_block           l
_cod_original_cell_volume        162764(6)
_cod_database_code               7117361
_shelx_shelxl_version_number     2014/7
_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   0.126
_shelx_estimated_absorpt_t_max   0.537
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'-x, -x+y, -z+1/2'
'x-y, -y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'x, x-y, z-1/2'
'-x+y, y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
In1 In 1.19226(7) 0.87093(7) 0.05359(2) 0.0566(6) Uani 1 1 d . . . . .
In2 In 1.19979(7) 0.79174(7) 0.03617(2) 0.0548(6) Uani 1 1 d . . . . .
In3 In 1.13764(8) 0.74723(8) 0.05853(2) 0.0679(7) Uani 1 1 d . U . . .
In4 In 1.09241(7) 0.67369(7) 0.03779(2) 0.0588(6) Uani 1 1 d . . . . .
In5 In 1.07861(9) 0.61638(8) 0.06082(2) 0.0733(8) Uani 1 1 d . . . . .
In6 In 0.98735(14) 0.56553(13) 0.04356(2) 0.1584(19) Uani 1 1 d . . . . .
In7 In 1.07047(8) 0.50062(7) 0.05576(2) 0.0602(6) Uani 1 1 d . . . . .
In8 In 0.92913(10) 0.45292(9) 0.05003(2) 0.0936(9) Uani 1 1 d . . . . .
In9 In 1.11146(7) 0.43172(7) 0.04265(2) 0.0542(6) Uani 1 1 d . . . . .
In10 In 0.98123(8) 0.37575(8) 0.04957(2) 0.0656(7) Uani 1 1 d . . . . .
In11 In 1.02207(8) 0.28980(8) 0.04672(2) 0.0695(7) Uani 1 1 d . . . . .
In12 In 0.92001(12) 1.08670(11) 0.01516(2) 0.1256(14) Uani 1 1 d . . . . .
In13 In 0.82696(8) 0.96655(7) 0.00946(2) 0.0636(7) Uani 1 1 d . . . . .
In14 In 0.82495(8) 0.86629(7) 0.00991(2) 0.0634(7) Uani 1 1 d . . . . .
Mn1 Mn 0.0446(2) 0.3333 0.0833 0.086(3) Uani 1 2 d S T P . .
Mn2 Mn 0.0000 0.0000 0.11634(8) 0.096(3) Uani 1 3 d S T P . .
Mn3 Mn 1.07718(14) 0.79026(14) 0.03901(3) 0.0523(5) Uani 1 1 d . U . . .
Mn4 Mn 1.20976(13) 0.68809(13) 0.04927(3) 0.0401(11) Uani 1 1 d . . . . .
Mn5 Mn 1.02334(13) 0.46989(12) 0.02911(2) 0.0357(10) Uani 1 1 d D U . . .
Se1 Se 1.19252(12) 0.94568(11) 0.05421(2) 0.0698(10) Uani 1 1 d . . . . .
Se2 Se 1.16533(10) 0.84297(10) 0.03814(2) 0.0523(5) Uani 1 1 d . . . . .
Se3 Se 1.14722(12) 0.81843(11) 0.06557(2) 0.0717(10) Uani 1 1 d . . . . .
Se4 Se 1.21226(11) 0.76796(10) 0.05103(2) 0.0583(9) Uani 1 1 d . . . . .
Se5 Se 1.14971(11) 0.72499(11) 0.02654(2) 0.0620(9) Uani 1 1 d . . . . .
Se6 Se 1.07128(10) 0.71992(10) 0.04777(2) 0.0523(5) Uani 1 1 d . U . . .
Se7 Se 1.11846(16) 0.68792(13) 0.06999(2) 0.0951(14) Uani 1 1 d . . . . .
Se8 Se 1.12181(11) 0.63030(11) 0.04646(2) 0.0609(9) Uani 1 1 d . . . . .
Se9 Se 0.99663(14) 0.59355(13) 0.05870(3) 0.0915(13) Uani 1 1 d . . . . .
Se10 Se 1.01851(12) 0.61683(11) 0.03079(2) 0.0730(10) Uani 1 1 d . . . . .
Se11 Se 1.08516(13) 0.55398(11) 0.06826(2) 0.0757(11) Uani 1 1 d . . . . .
Se12 Se 1.14132(11) 0.51006(11) 0.04864(2) 0.0689(10) Uani 1 1 d . . . . .
Se13 Se 1.01836(11) 0.50498(11) 0.04402(2) 0.0629(9) Uani 1 1 d . . . . .
Se14 Se 0.90920(13) 0.50028(14) 0.04037(4) 0.1108(16) Uani 1 1 d . . . . .
Se15 Se 1.01953(12) 0.42410(11) 0.06266(2) 0.0694(10) Uani 1 1 d . . . . .
Se16 Se 1.15674(11) 0.43298(11) 0.02957(2) 0.0601(9) Uani 1 1 d . . . . .
Se17 Se 1.03128(10) 0.40234(10) 0.03592(2) 0.0575(9) Uani 1 1 d . . . . .
Se18 Se 0.90697(12) 0.37337(13) 0.04655(3) 0.0907(13) Uani 1 1 d . . . . .
Se19 Se 1.09070(10) 0.36948(10) 0.05397(2) 0.0559(9) Uani 1 1 d . . . . .
Se20 Se 0.95422(12) 0.29215(12) 0.05159(3) 0.0859(12) Uani 1 1 d . . . . .
Se21 Se 0.99334(13) 1.13375(14) 0.02275(3) 0.0873(12) Uani 1 1 d . . . . .
Se22 Se 0.79787(12) 1.00505(14) -0.00031(3) 0.0877(12) Uani 1 1 d . . . . .
Se23 Se 0.86866(16) 1.01361(13) 0.02241(3) 0.1010(15) Uani 1 1 d . . . . .
Se24 Se 0.87380(11) 0.93903(11) 0.00069(2) 0.0673(10) Uani 1 1 d . . . . .
Se25 Se 0.76724(11) 0.88842(11) 0.01471(3) 0.0740(10) Uani 1 1 d . . . . .
N1 N 1.0028(7) 0.7441(7) 0.03407(16) 0.0523(5) Uani 1 1 d . . . . .
N2 N 1.0848(7) 0.7761(7) 0.02491(15) 0.0523(5) Uani 1 1 d . . . . .
N3 N 1.0736(7) 0.8546(7) 0.03625(15) 0.0523(5) Uani 1 1 d . . . . .
N4 N 1.0559(7) 0.8061(8) 0.05187(15) 0.0523(5) Uani 1 1 d . . . . .
N5 N 1.2867(8) 0.7302(8) 0.04549(18) 0.067(8) Uani 1 1 d . . . . .
N6 N 1.2118(8) 0.6769(9) 0.03509(17) 0.075(8) Uani 1 1 d . . . . .
N7 N 1.2204(9) 0.6288(8) 0.05323(16) 0.068(7) Uani 1 1 d . U . . .
N8 N 1.2202(11) 0.6968(9) 0.06349(16) 0.084(9) Uani 1 1 d . . . . .
N9 N 1.0107(11) 0.4341(10) 0.01564(18) 0.093(10) Uani 1 1 d . U . . .
N10 N 0.9478(6) 0.4342(10) 0.0275(2) 0.104(11) Uani 1 1 d D U . . .
N11 N 1.0995(10) 0.5080(11) 0.0270(2) 0.101(10) Uani 1 1 d . U . . .
N12 N 1.0368(12) 0.5338(10) 0.02150(19) 0.099(11) Uani 1 1 d . . . . .
N13 N 1.0564(9) 0.3183(8) 0.03378(16) 0.066(7) Uani 1 1 d . . . . .
N14 N 0.9835(12) 0.2305(10) 0.0362(2) 0.113(12) Uani 1 1 d . . . . .
N15 N 0.8670(13) 0.4337(16) 0.0602(4) 0.17(2) Uani 1 1 d . . . . .
N16 N 0.9586(10) 0.4790(10) 0.06295(18) 0.090(10) Uani 1 1 d . . . . .
N17 N 0.8929(17) 1.1245(16) 0.0085(3) 0.174(14) Uani 1 1 d D U . . .
N19 N 0.0066(12) 0.3609(11) 0.09124(19) 0.098(10) Uani 1 1 d . . . . .
N20 N 0.0823(10) 0.3970(11) 0.07584(19) 0.095(9) Uani 1 1 d . U . . .
N21 N 0.0705(10) 0.2955(10) 0.07564(16) 0.081(9) Uani 1 1 d . . . . .
N23 N 0.820(2) 0.735(3) 0.0643(4) 0.28(4) Uani 1 1 d . . . . .
C1 C 1.0039(14) 0.7325(16) 0.0257(3) 0.13(2) Uani 1 1 d . . . . .
C2 C 0.9598(16) 0.6949(16) 0.0228(3) 0.121(15) Uani 1 1 d . U . . .
C3 C 0.963(2) 0.679(2) 0.0136(4) 0.16(2) Uani 1 1 d . U . . .
C4 C 1.0008(17) 0.6872(16) 0.0092(3) 0.122(15) Uani 1 1 d . U . . .
C5 C 1.0438(15) 0.7248(13) 0.0126(2) 0.099(13) Uani 1 1 d . . . . .
C6 C 1.0402(16) 0.7371(18) 0.0217(3) 0.14(2) Uani 1 1 d . . . . .
C7 C 1.0572(15) 0.8656(15) 0.0439(3) 0.111(14) Uani 1 1 d . U . . .
C8 C 1.0648(12) 0.9152(13) 0.0429(3) 0.090(12) Uani 1 1 d . . . . .
C9 C 1.046(2) 0.9230(18) 0.0516(4) 0.152(16) Uani 1 1 d . U . . .
C10 C 1.0509(19) 0.9092(18) 0.0598(4) 0.141(15) Uani 1 1 d . U . . .
C11 C 1.0438(19) 0.8609(18) 0.0600(3) 0.14(2) Uani 1 1 d . . . . .
C12 C 1.0609(16) 0.8518(15) 0.0517(3) 0.113(15) Uani 1 1 d . . . . .
C13 C 1.2899(15) 0.7266(15) 0.0358(3) 0.110(14) Uani 1 1 d . U . . .
C14 C 1.3378(12) 0.7576(12) 0.0331(3) 0.102(14) Uani 1 1 d . . . . .
C15 C 1.3388(19) 0.754(2) 0.0238(4) 0.16(2) Uani 1 1 d . U . . .
C16 C 1.3060(16) 0.7323(17) 0.0184(3) 0.127(12) Uani 1 1 d . U . . .
C17 C 1.2585(14) 0.7044(15) 0.0217(2) 0.111(12) Uani 1 1 d . U . . .
C18 C 1.2554(13) 0.7027(18) 0.0316(3) 0.15(2) Uani 1 1 d . . . . .
C19 C 1.2350(17) 0.6652(17) 0.0671(3) 0.126(18) Uani 1 1 d . . . . .
C20 C 1.2303(16) 0.6629(13) 0.0772(2) 0.107(14) Uani 1 1 d . . . . .
C21 C 1.244(3) 0.629(2) 0.0800(4) 0.20(3) Uani 1 1 d . . . . .
C22 C 1.228(2) 0.5902(19) 0.0763(3) 0.16(2) Uani 1 1 d . . . . .
C23 C 1.2297(13) 0.5917(12) 0.0665(3) 0.097(13) Uani 1 1 d . . . . .
C24 C 1.2172(13) 0.6243(13) 0.0624(2) 0.088(10) Uani 1 1 d . U . . .
C25 C 0.9631(15) 0.3924(15) 0.0162(3) 0.111(14) Uani 1 1 d . U . . .
C26 C 0.9489(19) 0.3705(18) 0.0070(3) 0.145(18) Uani 1 1 d . U . . .
C27 C 0.8993(19) 0.3322(18) 0.0080(4) 0.17(3) Uani 1 1 d . . . . .
C28 C 0.870(3) 0.351(3) 0.0105(6) 0.23(3) Uani 1 1 d . U . . .
C29 C 0.884(2) 0.369(2) 0.0205(4) 0.18(2) Uani 1 1 d . U . . .
C30 C 0.9344(15) 0.4134(16) 0.0187(3) 0.118(15) Uani 1 1 d . U . . .
C31 C 1.1095(17) 0.5421(16) 0.0208(3) 0.125(12) Uani 1 1 d . U . . .
C32 C 1.143(2) 0.558(2) 0.0166(4) 0.187(18) Uani 1 1 d . U . . .
C33 C 1.155(2) 0.594(2) 0.0092(4) 0.178(18) Uani 1 1 d . U . . .
C34 C 1.128(2) 0.616(2) 0.0108(6) 0.24(5) Uani 1 1 d . . . . .
C35 C 1.096(2) 0.6052(19) 0.0156(4) 0.17(3) Uani 1 1 d . . . . .
C36 C 1.0843(17) 0.5665(16) 0.0219(3) 0.116(12) Uani 1 1 d . U . . .
C37 C 1.0449(11) 0.2825(10) 0.0272(3) 0.080(9) Uani 1 1 d . U . . .
C38 C 1.0600(15) 0.3023(14) 0.0182(2) 0.099(13) Uani 1 1 d . . . . .
C39 C 1.0333(15) 0.3226(14) 0.0153(3) 0.102(13) Uani 1 1 d . . . . .
C40 C 0.9830(16) 0.2892(15) 0.0153(3) 0.104(14) Uani 1 1 d . . . . .
C41 C 0.9677(12) 0.2711(12) 0.0245(3) 0.087(12) Uani 1 1 d . . . . .
C42 C 0.9963(12) 0.2504(11) 0.0275(3) 0.082(9) Uani 1 1 d . U . . .
C43 C 0.893(4) 0.463(3) 0.0675(6) 0.24(4) Uani 1 1 d . U . . .
C44 C 0.854(4) 0.453(3) 0.0745(7) 0.30(5) Uani 1 1 d . U . . .
C46 C 0.902(3) 0.481(3) 0.0831(5) 0.25(3) Uani 1 1 d D U . . .
C47 C 0.942(3) 0.486(3) 0.0781(5) 0.24(3) Uani 1 1 d D U . . .
C48 C 0.927(2) 0.457(3) 0.0702(5) 0.20(3) Uani 1 1 d D . . . .
C49 C 0.873(2) 1.147(2) 0.0134(4) 0.196(16) Uani 1 1 d D U . . .
C50 C 0.854(2) 1.169(2) 0.0073(4) 0.22(2) Uani 1 1 d D U . . .
C51 C 0.752(5) 1.189(5) -0.0044(8) 0.46(8) Uani 1 1 d . U . . .
C52 C 0.833(3) 1.182(3) 0.0200(6) 0.30(4) Uani 1 1 d . U . . .
C54 C 0.8776(16) 1.1199(16) 0.0251(3) 0.141(18) Uani 1 1 d . U . . .
C55 C -0.0379(18) 0.3392(18) 0.0879(3) 0.130(17) Uani 1 1 d . U . . .
C56 C -0.0632(18) 0.3628(18) 0.0917(3) 0.139(18) Uani 1 1 d . U . . .
C57 C -0.112(2) 0.338(2) 0.0879(4) 0.19(3) Uani 1 1 d . U . . .
C58 C 0.1251(16) 0.4197(16) 0.0783(3) 0.126(12) Uani 1 1 d . U . . .
C59 C 0.0306(19) 0.2039(18) 0.0934(3) 0.147(19) Uani 1 1 d . U . . .
C60 C 0.070(2) 0.1976(18) 0.0923(4) 0.147(19) Uani 1 1 d . U . . .
C61 C 0.0761(19) 0.1926(19) 0.0828(4) 0.156(14) Uani 1 1 d . U . . .
C62 C 0.0917(18) 0.2359(18) 0.0781(3) 0.144(12) Uani 1 1 d . U . . .
C63 C 0.0565(17) 0.2528(17) 0.0793(3) 0.127(12) Uani 1 1 d . U . . .
C64 C 0.8454(19) 0.748(3) 0.0471(5) 0.24(3) Uani 1 1 d . U . . .
C65 C 0.866(3) 0.809(3) 0.0664(5) 0.22(3) Uani 1 1 d . U . . .
C66 C 0.887(3) 0.813(4) 0.0462(6) 0.28(3) Uani 1 1 d . U . . .
C67 C 0.905(3) 0.860(3) 0.0532(7) 0.28(3) Uani 1 1 d . U . . .
C68 C 0.905(3) 0.852(3) 0.0630(6) 0.25(4) Uani 1 1 d . U . . .
C69 C 0.861(3) 0.773(3) 0.0592(6) 0.24(4) Uani 1 1 d . U . . .
O1 O 1.0000 1.0000 0.0000 0.20(4) Uani 1 6 d S T P . .
O2 O 0.7962(16) 0.7161(19) 0.0812(3) 0.24(2) Uani 1 1 d . . . . .
Cl1 Cl 0.5000 0.5000 0.0000 0.054(3) Uani 1 2 d S . P . .
Cl2 Cl 0.9409(6) 0.7356(9) 0.04785(15) 0.275(13) Uani 1 1 d . . . . .
C70 C 0.926(4) 0.553(4) 0.0055(8) 0.33(5) Uani 1 1 d . U . . .
C71 C 0.872(4) 0.537(4) 0.0188(8) 0.37(6) Uani 1 1 d . U . . .
C72 C 0.917(5) 0.524(5) 0.0138(8) 0.35(6) Uani 1 1 d . U . . .
C73 C 0.861(7) 0.478(6) 0.0110(11) 0.52(10) Uani 1 1 d . U . . .
C74 C 0.901(3) 0.564(3) -0.0080(9) 0.35(6) Uani 1 1 d . U . . .
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'
O O 0.0106 0.0060 '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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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'
Cl Cl 0.1484 0.1585 '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
Se3 In1 Se2 116.02(14) . .
Se3 In1 Se1 112.65(14) . .
Se2 In1 Se1 103.30(13) . .
Se3 In1 Se19 119.33(14) . 3_775
Se2 In1 Se19 108.72(12) . 3_775
Se1 In1 Se19 93.51(13) . 3_775
Se16 In2 Se4 107.72(13) 3_775 .
Se16 In2 Se5 113.13(13) 3_775 .
Se4 In2 Se5 112.54(13) . .
Se16 In2 Se2 103.85(12) 3_775 .
Se4 In2 Se2 108.74(12) . .
Se5 In2 Se2 110.42(13) . .
Se7 In3 Se3 109.51(14) . .
Se7 In3 Se4 111.16(16) . .
Se3 In3 Se4 107.12(13) . .
Se7 In3 Se6 109.24(15) . .
Se3 In3 Se6 106.81(14) . .
Se4 In3 Se6 112.85(13) . .
Se10 In4 Se5 111.74(14) . .
Se10 In4 Se8 107.93(13) . .
Se5 In4 Se8 111.38(13) . .
Se10 In4 Se6 104.33(13) . .
Se5 In4 Se6 109.84(12) . .
Se8 In4 Se6 111.40(13) . .
Se11 In5 Se9 110.50(15) . .
Se11 In5 Se7 109.31(16) . .
Se9 In5 Se7 110.23(17) . .
Se11 In5 Se8 105.04(14) . .
Se9 In5 Se8 113.21(16) . .
Se7 In5 Se8 108.36(14) . .
Se9 In6 Se10 122.7(2) . .
Se9 In6 Se14 113.5(2) . .
Se10 In6 Se14 111.1(2) . .
Se9 In6 Se13 104.1(2) . .
Se10 In6 Se13 111.1(2) . .
Se14 In6 Se13 88.62(17) . .
Se11 In7 Se12 113.93(15) . .
Se11 In7 Se15 102.38(14) . .
Se12 In7 Se15 115.59(14) . .
Se11 In7 Se13 112.45(14) . .
Se12 In7 Se13 109.58(14) . .
Se15 In7 Se13 102.24(13) . .
N16 In8 N15 72.2(15) . .
N16 In8 Se18 117.6(8) . .
N15 In8 Se18 95.4(12) . .
N16 In8 Se14 119.0(8) . .
N15 In8 Se14 94.0(11) . .
Se18 In8 Se14 122.9(2) . .
N16 In8 Se13 84.7(7) . .
N15 In8 Se13 154.4(14) . .
Se18 In8 Se13 105.23(15) . .
Se14 In8 Se13 87.54(14) . .
Se12 In9 Se16 110.71(13) . .
Se12 In9 Se19 115.73(14) . .
Se16 In9 Se19 117.88(13) . .
Se12 In9 Se17 110.03(13) . .
Se16 In9 Se17 102.05(13) . .
Se19 In9 Se17 98.46(12) . .
Se15 In10 Se18 110.51(16) . .
Se15 In10 Se20 114.75(15) . .
Se18 In10 Se20 100.98(14) . .
Se15 In10 Se17 112.54(13) . .
Se18 In10 Se17 109.94(15) . .
Se20 In10 Se17 107.47(15) . .
N13 In11 N14 73.8(10) . .
N13 In11 Se20 122.9(7) . .
N14 In11 Se20 95.9(9) . .
N13 In11 Se1 111.6(7) . 2_755
N14 In11 Se1 91.7(9) . 2_755
Se20 In11 Se1 124.97(15) . 2_755
N13 In11 Se19 85.9(6) . .
N14 In11 Se19 158.5(9) . .
Se20 In11 Se19 101.09(14) . .
Se1 In11 Se19 89.31(12) 2_755 .
N17 In12 Se23 120.6(14) . .
N17 In12 Se21 115.2(14) . .
Se23 In12 Se21 114.65(19) . .
N17 In12 Se24 88.2(12) . 20_565
Se23 In12 Se24 105.89(17) . 20_565
Se21 In12 Se24 107.09(18) . 20_565
Se23 In13 Se22 112.65(17) . .
Se23 In13 Se25 108.84(15) . .
Se22 In13 Se25 114.78(15) . .
Se23 In13 Se24 112.77(17) . .
Se22 In13 Se24 110.98(15) . .
Se25 In13 Se24 95.72(13) . .
Se21 In14 Se22 112.43(17) 2_765 21_655
Se21 In14 Se25 110.83(16) 2_765 .
Se22 In14 Se25 113.82(15) 21_655 .
Se21 In14 Se24 113.09(15) 2_765 .
Se22 In14 Se24 110.13(15) 21_655 .
Se25 In14 Se24 95.47(13) . .
N20 Mn1 N20 169.7(16) 18_554 .
N20 Mn1 N21 95.2(11) 18_554 18_554
N20 Mn1 N21 77.6(10) . 18_554
N20 Mn1 N21 77.6(10) 18_554 .
N20 Mn1 N21 95.2(11) . .
N21 Mn1 N21 93.5(16) 18_554 .
N20 Mn1 N19 95.6(11) 18_554 .
N20 Mn1 N19 92.4(12) . .
N21 Mn1 N19 94.1(12) 18_554 .
N21 Mn1 N19 170.2(12) . .
N20 Mn1 N19 92.4(12) 18_554 18_554
N20 Mn1 N19 95.6(11) . 18_554
N21 Mn1 N19 170.2(12) 18_554 18_554
N21 Mn1 N19 94.1(12) . 18_554
N19 Mn1 N19 79.0(17) . 18_554
N4 Mn3 N2 166.5(8) . .
N4 Mn3 N3 75.8(8) . .
N2 Mn3 N3 95.5(8) . .
N4 Mn3 N1 94.2(8) . .
N2 Mn3 N1 75.5(8) . .
N3 Mn3 N1 91.5(8) . .
N4 Mn3 Se2 106.0(6) . .
N2 Mn3 Se2 83.3(6) . .
N3 Mn3 Se2 85.8(6) . .
N1 Mn3 Se2 158.2(6) . .
N4 Mn3 Se6 83.6(6) . .
N2 Mn3 Se6 104.6(6) . .
N3 Mn3 Se6 159.4(6) . .
N1 Mn3 Se6 89.3(6) . .
Se2 Mn3 Se6 100.79(17) . .
N8 Mn4 N6 167.7(11) . .
N8 Mn4 N7 76.8(9) . .
N6 Mn4 N7 94.3(10) . .
N8 Mn4 N5 96.0(11) . .
N6 Mn4 N5 75.0(9) . .
N7 Mn4 N5 89.1(9) . .
N8 Mn4 Se8 107.8(8) . .
N6 Mn4 Se8 80.5(6) . .
N7 Mn4 Se8 90.3(7) . .
N5 Mn4 Se8 155.4(7) . .
N8 Mn4 Se4 81.0(7) . .
N6 Mn4 Se4 106.5(8) . .
N7 Mn4 Se4 156.9(6) . .
N5 Mn4 Se4 86.9(6) . .
Se8 Mn4 Se4 102.59(16) . .
N10 Mn5 N11 165.5(11) . .
N10 Mn5 N12 95.2(12) . .
N11 Mn5 N12 76.0(12) . .
N10 Mn5 N9 75.9(12) . .
N11 Mn5 N9 92.0(12) . .
N12 Mn5 N9 86.9(10) . .
N10 Mn5 Se13 91.4(9) . .
N11 Mn5 Se13 100.3(9) . .
N12 Mn5 Se13 92.0(8) . .
N9 Mn5 Se13 167.1(8) . .
N10 Mn5 Se17 99.1(8) . .
N11 Mn5 Se17 88.2(8) . .
N12 Mn5 Se17 163.2(9) . .
N9 Mn5 Se17 88.0(8) . .
Se13 Mn5 Se17 96.42(15) . .
In11 Se1 In1 85.00(12) 3_775 .
In1 Se2 In2 99.35(12) . .
In1 Se2 Mn3 106.55(15) . .
In2 Se2 Mn3 107.32(15) . .
In1 Se3 In3 96.55(13) . .
In2 Se4 In3 100.95(13) . .
In2 Se4 Mn4 108.01(15) . .
In3 Se4 Mn4 104.01(15) . .
In2 Se5 In4 99.55(13) . .
In4 Se6 In3 97.95(12) . .
In4 Se6 Mn3 109.80(15) . .
In3 Se6 Mn3 109.87(15) . .
In3 Se7 In5 100.78(16) . .
In4 Se8 In5 101.47(14) . .
In4 Se8 Mn4 106.20(15) . .
In5 Se8 Mn4 109.17(16) . .
In6 Se9 In5 98.52(18) . .
In6 Se10 In4 96.78(16) . .
In7 Se11 In5 101.40(14) . .
In9 Se12 In7 99.74(13) . .
In7 Se13 Mn5 112.08(15) . .
In7 Se13 In6 126.46(16) . .
Mn5 Se13 In6 117.23(16) . .
In7 Se13 In8 107.20(13) . .
Mn5 Se13 In8 107.11(16) . .
In6 Se13 In8 77.32(12) . .
In8 Se14 In6 86.98(19) . .
In10 Se15 In7 102.02(14) . .
In2 Se16 In9 101.61(13) 2_755 .
In10 Se17 In9 101.47(13) . .
In10 Se17 Mn5 106.73(15) . .
In9 Se17 Mn5 111.28(14) . .
In8 Se18 In10 99.94(16) . .
In9 Se19 In1 119.97(14) . 2_755
In9 Se19 In11 106.85(13) . .
In1 Se19 In11 79.31(11) 2_755 .
In11 Se20 In10 100.37(14) . .
In12 Se21 In14 99.26(17) . 3_675
In14 Se22 In13 95.41(14) 20_565 .
In12 Se23 In13 100.35(17) . .
In13 Se24 In14 81.26(11) . .
In13 Se24 In12 102.59(15) . 21_655
In14 Se24 In12 104.51(15) . 21_655
In13 Se25 In14 83.48(12) . .
C1 N1 Mn3 109(2) . .
C6 N2 Mn3 109(2) . .
C7 N3 Mn3 108(2) . .
C12 N4 Mn3 111(2) . .
C13 N5 Mn4 107(2) . .
C18 N6 Mn4 113(2) . .
C24 N7 Mn4 109(2) . .
C19 N8 Mn4 111(2) . .
C25 N9 Mn5 106(2) . .
C30 N10 Mn5 111(2) . .
C31 N11 Mn5 108(3) . .
C36 N12 Mn5 109(2) . .
C37 N13 In11 112(2) . .
C42 N14 In11 108(2) . .
C43 N15 In8 99(4) . .
C48 N16 In8 114(4) . .
C49 N17 In12 121(4) . .
C55 N19 Mn1 106(3) . .
C58 N20 Mn1 111(2) . .
C63 N21 Mn1 111(2) . .
C6 C1 N1 125(4) . .
C6 C1 C2 117(4) . .
N1 C1 C2 112(4) . .
C1 C2 C3 112(4) . .
C4 C3 C2 127(5) . .
C3 C4 C5 116(5) . .
C6 C5 C4 113(4) . .
C1 C6 C5 128(4) . .
C1 C6 N2 115(4) . .
C5 C6 N2 112(4) . .
C12 C7 N3 122(4) . .
C12 C7 C8 118(4) . .
N3 C7 C8 109(3) . .
C9 C8 C7 104(4) . .
C10 C9 C8 126(5) . .
C9 C10 C11 114(4) . .
C12 C11 C10 110(4) . .
C7 C12 N4 114(4) . .
C7 C12 C11 125(4) . .
N4 C12 C11 111(3) . .
C18 C13 C14 132(4) . .
C18 C13 N5 120(4) . .
C14 C13 N5 109(3) . .
C15 C14 C13 107(4) . .
C16 C15 C14 130(5) . .
C15 C16 C17 120(4) . .
C16 C17 C18 113(4) . .
C13 C18 N6 125(4) . .
C13 C18 C17 119(4) . .
N6 C18 C17 116(3) . .
C24 C19 N8 113(3) . .
C24 C19 C20 119(4) . .
N8 C19 C20 110(4) . .
C21 C20 C19 105(4) . .
C22 C21 C20 122(5) . .
C21 C22 C23 115(4) . .
C22 C23 C24 115(4) . .
N7 C24 C19 116(3) . .
N7 C24 C23 117(3) . .
C19 C24 C23 112(3) . .
C30 C25 N9 102(3) . .
C30 C25 C26 109(4) . .
N9 C25 C26 109(4) . .
C27 C26 C25 105(5) . .
C28 C27 C26 110(5) . .
C27 C28 C29 106(7) . .
C28 C29 C30 98(5) . .
N10 C30 C25 110(4) . .
N10 C30 C29 102(4) . .
C25 C30 C29 104(4) . .
C32 C31 N11 121(5) . .
C32 C31 C36 121(5) . .
N11 C31 C36 115(4) . .
C31 C32 C33 123(6) . .
C34 C33 C32 108(5) . .
C35 C34 C33 130(6) . .
C34 C35 C36 117(5) . .
N12 C36 C31 108(4) . .
N12 C36 C35 110(5) . .
C31 C36 C35 116(4) . .
C42 C37 N13 109(3) . .
C42 C37 C38 112(3) . .
N13 C37 C38 111(3) . .
C39 C38 C37 110(3) . .
C38 C39 C40 112(3) . .
C39 C40 C41 110(3) . .
C40 C41 C42 107(3) . .
N14 C42 C37 110(3) . .
N14 C42 C41 112(3) . .
C37 C42 C41 113(3) . .
C48 C43 N15 114(9) . .
C48 C43 C44 117(9) . .
N15 C43 C44 102(8) . .
C43 C44 C46 87(7) . .
C47 C46 C44 101(6) . .
C48 C47 C46 112(7) . .
C43 C48 N16 99(7) . .
C43 C48 C47 99(7) . .
N16 C48 C47 112(6) . .
N17 C49 C50 111(5) . .
N19 C55 C55 117(3) . 18_554
N19 C55 C56 109(4) . .
C55 C55 C56 118(3) 18_554 .
C55 C56 C57 107(5) . .
C57 C57 C56 117(4) 18_554 .
N20 C58 C63 119(4) . 18_554
N20 C58 C59 121(4) . 18_554
C63 C58 C59 117(4) 18_554 18_554
C60 C59 C58 109(4) . 18_554
C59 C60 C61 109(4) . .
C62 C61 C60 111(5) . .
C61 C62 C63 111(4) . .
N21 C63 C58 115(4) . 18_554
N21 C63 C62 114(4) . .
C58 C63 C62 113(4) 18_554 .
C66 C64 C69 73(5) . .
C68 C65 C69 102(7) . .
C67 C66 C64 135(7) . .
C68 C67 C66 118(8) . .
C65 C68 C67 117(8) . .
N23 C69 C65 90(7) . .
N23 C69 C64 100(6) . .
C65 C69 C64 150(7) . .
C70 C72 C73 98(10) . .
C70 C72 C71 96(9) . .
C73 C72 C71 72(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
In1 Se3 2.531(4) .
In1 Se2 2.589(4) .
In1 Se1 2.593(4) .
In1 Se19 2.609(4) 3_775
In2 Se16 2.560(4) 3_775
In2 Se4 2.568(4) .
In2 Se5 2.573(4) .
In2 Se2 2.611(4) .
In3 Se7 2.550(5) .
In3 Se3 2.570(4) .
In3 Se4 2.595(4) .
In3 Se6 2.615(4) .
In4 Se10 2.571(4) .
In4 Se5 2.582(4) .
In4 Se8 2.583(4) .
In4 Se6 2.590(4) .
In5 Se11 2.566(4) .
In5 Se9 2.566(5) .
In5 Se7 2.587(5) .
In5 Se8 2.602(4) .
In6 Se9 2.511(6) .
In6 Se10 2.526(5) .
In6 Se14 2.568(5) .
In6 Se13 2.802(6) .
In7 Se11 2.559(4) .
In7 Se12 2.566(4) .
In7 Se15 2.578(4) .
In7 Se13 2.630(4) .
In8 N16 2.24(3) .
In8 N15 2.49(4) .
In8 Se18 2.528(5) .
In8 Se14 2.566(5) .
In8 Se13 2.854(4) .
In9 Se12 2.555(4) .
In9 Se16 2.562(4) .
In9 Se19 2.597(4) .
In9 Se17 2.656(4) .
In10 Se15 2.552(4) .
In10 Se18 2.581(5) .
In10 Se20 2.586(4) .
In10 Se17 2.607(4) .
In11 N13 2.30(3) .
In11 N14 2.44(3) .
In11 Se20 2.515(5) .
In11 Se1 2.552(4) 2_755
In11 Se19 2.832(4) .
In12 N17 2.22(4) .
In12 Se23 2.525(5) .
In12 Se21 2.528(5) .
In12 Se24 2.754(5) 20_565
In13 Se23 2.544(5) .
In13 Se22 2.545(5) .
In13 Se25 2.589(4) .
In13 Se24 2.643(4) .
In14 Se21 2.539(5) 2_765
In14 Se22 2.544(4) 21_655
In14 Se25 2.590(4) .
In14 Se24 2.653(4) .
Mn1 N20 2.25(3) 18_554
Mn1 N20 2.25(3) .
Mn1 N21 2.27(3) 18_554
Mn1 N21 2.27(3) .
Mn1 N19 2.33(3) .
Mn1 N19 2.33(3) 18_554
Mn3 N4 2.30(2) .
Mn3 N2 2.30(2) .
Mn3 N3 2.34(2) .
Mn3 N1 2.39(2) .
Mn3 Se2 2.671(5) .
Mn3 Se6 2.715(6) .
Mn4 N8 2.24(2) .
Mn4 N6 2.25(3) .
Mn4 N7 2.35(2) .
Mn4 N5 2.39(2) .
Mn4 Se8 2.724(5) .
Mn4 Se4 2.745(5) .
Mn5 N10 2.285(17) .
Mn5 N11 2.31(3) .
Mn5 N12 2.35(3) .
Mn5 N9 2.37(3) .
Mn5 Se13 2.669(5) .
Mn5 Se17 2.712(5) .
Se1 In11 2.552(4) 3_775
Se16 In2 2.561(4) 2_755
Se19 In1 2.609(4) 2_755
Se21 In14 2.540(5) 3_675
Se22 In14 2.545(4) 20_565
Se24 In12 2.754(5) 21_655
N1 C1 1.37(5) .
N2 C6 1.55(5) .
N3 C7 1.45(5) .
N4 C12 1.51(5) .
N5 C13 1.52(5) .
N6 C18 1.43(4) .
N7 C24 1.43(4) .
N8 C19 1.53(5) .
N9 C25 1.56(5) .
N10 C30 1.51(5) .
N11 C31 1.43(5) .
N12 C36 1.46(5) .
N13 C37 1.50(4) .
N14 C42 1.49(5) .
N15 C43 1.50(9) .
N16 C48 1.48(7) .
N17 C49 1.50(2) .
N19 C55 1.43(5) .
N20 C58 1.34(5) .
N21 C63 1.43(5) .
N23 C69 1.58(10) .
C1 C6 1.34(6) .
C1 C2 1.50(6) .
C2 C3 1.55(7) .
C3 C4 1.40(7) .
C4 C5 1.51(6) .
C5 C6 1.50(6) .
C7 C12 1.34(5) .
C7 C8 1.61(5) .
C8 C9 1.59(6) .
C9 C10 1.40(7) .
C10 C11 1.57(6) .
C11 C12 1.51(5) .
C13 C18 1.25(5) .
C13 C14 1.52(5) .
C14 C15 1.45(6) .
C15 C16 1.31(6) .
C16 C17 1.53(6) .
C17 C18 1.54(5) .
C19 C24 1.44(5) .
C19 C20 1.58(5) .
C20 C21 1.54(6) .
C21 C22 1.31(6) .
C22 C23 1.53(6) .
C23 C24 1.54(5) .
C25 C30 1.55(6) .
C25 C26 1.58(6) .
C26 C27 1.57(7) .
C27 C28 1.51(9) .
C28 C29 1.66(9) .
C29 C30 1.69(7) .
C31 C32 1.22(6) .
C31 C36 1.50(6) .
C32 C33 1.60(7) .
C33 C34 1.51(8) .
C34 C35 1.22(7) .
C35 C36 1.55(6) .
C37 C42 1.49(5) .
C37 C38 1.53(5) .
C38 C39 1.49(5) .
C39 C40 1.54(6) .
C40 C41 1.55(5) .
C41 C42 1.56(5) .
C43 C48 1.37(10) .
C43 C44 1.63(11) .
C44 C46 1.97(11) .
C46 C47 1.52(2) .
C47 C48 1.51(2) .
C49 C50 1.53(2) .
C55 C55 1.47(9) 18_554
C55 C56 1.58(6) .
C56 C57 1.58(7) .
C57 C57 1.44(11) 18_554
C58 C63 1.52(6) 18_554
C58 C59 1.59(6) 18_554
C59 C60 1.49(7) .
C59 C58 1.59(6) 18_554
C60 C61 1.52(7) .
C61 C62 1.50(6) .
C62 C63 1.61(6) .
C63 C58 1.52(6) 18_554
C64 C66 1.99(12) .
C64 C69 2.02(11) .
C65 C68 1.51(10) .
C65 C69 1.64(10) .
C66 C67 1.79(11) .
C67 C68 1.55(10) .
C70 C72 1.58(14) .
C71 C72 1.97(15) .
C72 C73 1.84(19) .
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
Mn3 N1 C1 C6 15(7) . . . .
Mn3 N1 C1 C2 166(3) . . . .
C6 C1 C2 C3 -21(8) . . . .
N1 C1 C2 C3 -174(4) . . . .
C1 C2 C3 C4 17(8) . . . .
C2 C3 C4 C5 -16(8) . . . .
C3 C4 C5 C6 18(6) . . . .
N1 C1 C6 C5 179(5) . . . .
C2 C1 C6 C5 30(9) . . . .
N1 C1 C6 N2 -30(8) . . . .
C2 C1 C6 N2 -180(100) . . . .
C4 C5 C6 C1 -28(8) . . . .
C4 C5 C6 N2 -179(4) . . . .
Mn3 N2 C6 C1 28(6) . . . .
Mn3 N2 C6 C5 -177(3) . . . .
Mn3 N3 C7 C12 23(5) . . . .
Mn3 N3 C7 C8 167(2) . . . .
C12 C7 C8 C9 -34(5) . . . .
N3 C7 C8 C9 -180(3) . . . .
C7 C8 C9 C10 39(7) . . . .
C8 C9 C10 C11 -43(8) . . . .
C9 C10 C11 C12 35(7) . . . .
N3 C7 C12 N4 -35(6) . . . .
C8 C7 C12 N4 -177(3) . . . .
N3 C7 C12 C11 -178(4) . . . .
C8 C7 C12 C11 40(7) . . . .
Mn3 N4 C12 C7 28(5) . . . .
Mn3 N4 C12 C11 176(3) . . . .
C10 C11 C12 C7 -38(7) . . . .
C10 C11 C12 N4 178(4) . . . .
Mn4 N5 C13 C18 -3(6) . . . .
Mn4 N5 C13 C14 173(3) . . . .
C18 C13 C14 C15 -3(8) . . . .
N5 C13 C14 C15 -178(4) . . . .
C13 C14 C15 C16 5(9) . . . .
C14 C15 C16 C17 -2(10) . . . .
C15 C16 C17 C18 -4(8) . . . .
C14 C13 C18 N6 -176(5) . . . .
N5 C13 C18 N6 -1(9) . . . .
C14 C13 C18 C17 -3(10) . . . .
N5 C13 C18 C17 172(4) . . . .
Mn4 N6 C18 C13 5(8) . . . .
Mn4 N6 C18 C17 -168(4) . . . .
C16 C17 C18 C13 6(8) . . . .
C16 C17 C18 N6 -180(4) . . . .
Mn4 N8 C19 C24 -31(5) . . . .
Mn4 N8 C19 C20 -166(3) . . . .
C24 C19 C20 C21 46(6) . . . .
N8 C19 C20 C21 178(4) . . . .
C19 C20 C21 C22 -49(9) . . . .
C20 C21 C22 C23 49(10) . . . .
C21 C22 C23 C24 -41(8) . . . .
Mn4 N7 C24 C19 -36(4) . . . .
Mn4 N7 C24 C23 -171(3) . . . .
N8 C19 C24 N7 46(5) . . . .
C20 C19 C24 N7 177(4) . . . .
N8 C19 C24 C23 -176(4) . . . .
C20 C19 C24 C23 -46(6) . . . .
C22 C23 C24 N7 177(4) . . . .
C22 C23 C24 C19 40(6) . . . .
Mn5 N9 C25 C30 56(3) . . . .
Mn5 N9 C25 C26 171(3) . . . .
C30 C25 C26 C27 -64(5) . . . .
N9 C25 C26 C27 -174(4) . . . .
C25 C26 C27 C28 63(7) . . . .
C26 C27 C28 C29 -71(7) . . . .
C27 C28 C29 C30 71(6) . . . .
Mn5 N10 C30 C25 40(4) . . . .
Mn5 N10 C30 C29 150(3) . . . .
N9 C25 C30 N10 -65(4) . . . .
C26 C25 C30 N10 180(4) . . . .
N9 C25 C30 C29 -174(3) . . . .
C26 C25 C30 C29 71(5) . . . .
C28 C29 C30 N10 175(5) . . . .
C28 C29 C30 C25 -71(5) . . . .
Mn5 N11 C31 C32 -157(6) . . . .
Mn5 N11 C31 C36 42(5) . . . .
N11 C31 C32 C33 176(5) . . . .
C36 C31 C32 C33 -23(11) . . . .
C31 C32 C33 C34 21(10) . . . .
C32 C33 C34 C35 -15(15) . . . .
C33 C34 C35 C36 10(16) . . . .
Mn5 N12 C36 C31 41(4) . . . .
Mn5 N12 C36 C35 169(3) . . . .
C32 C31 C36 N12 140(6) . . . .
N11 C31 C36 N12 -58(6) . . . .
C32 C31 C36 C35 16(9) . . . .
N11 C31 C36 C35 177(5) . . . .
C34 C35 C36 N12 -131(8) . . . .
C34 C35 C36 C31 -8(11) . . . .
In11 N13 C37 C42 45(3) . . . .
In11 N13 C37 C38 168(2) . . . .
C42 C37 C38 C39 55(4) . . . .
N13 C37 C38 C39 -67(4) . . . .
C37 C38 C39 C40 -57(5) . . . .
C38 C39 C40 C41 60(5) . . . .
C39 C40 C41 C42 -57(4) . . . .
In11 N14 C42 C37 43(3) . . . .
In11 N14 C42 C41 -84(3) . . . .
N13 C37 C42 N14 -59(4) . . . .
C38 C37 C42 N14 177(3) . . . .
N13 C37 C42 C41 67(4) . . . .
C38 C37 C42 C41 -57(4) . . . .
C40 C41 C42 N14 -178(3) . . . .
C40 C41 C42 C37 57(4) . . . .
In8 N15 C43 C48 -54(8) . . . .
In8 N15 C43 C44 179(6) . . . .
C48 C43 C44 C46 40(10) . . . .
N15 C43 C44 C46 165(7) . . . .
C44 C46 C47 C48 -17(10) . . . .
N15 C43 C48 N16 73(8) . . . .
C44 C43 C48 N16 -168(8) . . . .
N15 C43 C48 C47 -173(7) . . . .
C44 C43 C48 C47 -54(10) . . . .
In8 N16 C48 C43 -54(7) . . . .
In8 N16 C48 C47 -158(5) . . . .
C46 C47 C48 C43 40(10) . . . .
C46 C47 C48 N16 144(7) . . . .
In12 N17 C49 C50 -177(4) . . . .
Mn1 N19 C55 C55 -32(6) . . . 18_554
Mn1 N19 C55 C56 -169(3) . . . .
N19 C55 C56 C57 -180(100) . . . .
C55 C55 C56 C57 43(7) 18_554 . . .
C55 C56 C57 C57 -46(9) . . . 18_554
Mn1 N20 C58 C63 -28(6) . . . 18_554
Mn1 N20 C58 C59 173(4) . . . 18_554
C58 C59 C60 C61 -59(6) 18_554 . . .
C59 C60 C61 C62 70(6) . . . .
C60 C61 C62 C63 -59(6) . . . .
Mn1 N21 C63 C58 -15(5) . . . 18_554
Mn1 N21 C63 C62 -147(3) . . . .
C61 C62 C63 N21 175(4) . . . .
C61 C62 C63 C58 42(6) . . . 18_554
C64 C66 C67 C68 29(14) . . . .
C69 C65 C68 C67 42(10) . . . .
C66 C67 C68 C65 -39(12) . . . .
C68 C65 C69 N23 -179(7) . . . .
C68 C65 C69 C64 -69(16) . . . .
