#------------------------------------------------------------------------------
#$Date: 2016-02-18 16:37:37 +0100 (jue 18 de feb de 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/50/1515033.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_1515033
loop_
_publ_author_name
'Xiong, Wei-Wei'
'Li, Jian-Rong'
'Hu, Bing'
'Tan, Bin'
'Li, Ren-Fu'
'Huang, Xiao-Ying'
_publ_section_title
;
 Largest discrete supertetrahedral clusters synthesized in ionic liquids
;
_journal_issue                   4
_journal_name_full               'Chemical Science'
_journal_page_first              1200
_journal_paper_doi               10.1039/c2sc00824f
_journal_volume                  3
_journal_year                    2012
_chemical_formula_moiety         'Cl2 Cu5 In30 S54, C108 H210 N25'
_chemical_formula_sum            'C108 H210 Cl2 Cu5 In30 N25 S54'
_chemical_formula_weight         7423.45
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.748(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.617(2)
_cell_length_b                   40.808(4)
_cell_length_c                   46.252(5)
_cell_measurement_reflns_used    50857
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.5787
_cell_measurement_theta_min      2.6916
_cell_volume                     44423(7)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'DIAMOND. Version 3.0. Crystal Impact'
_computing_publication_material  'Windows Word 2003'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_av_sigmaI/netI    0.0604
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_k_min       -52
_diffrn_reflns_limit_l_max       59
_diffrn_reflns_limit_l_min       -60
_diffrn_reflns_number            153889
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.67
_exptl_absorpt_coefficient_mu    4.083
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7343
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.220
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             28368
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.465
_refine_diff_density_min         -0.983
_refine_diff_density_rms         0.186
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1442
_refine_ls_number_reflns         49728
_refine_ls_number_restraints     1004
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0732
_refine_ls_R_factor_gt           0.0652
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0450P)²+950.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1593
_refine_ls_wR_factor_ref         0.1653
_reflns_number_gt                42937
_reflns_number_total             49728
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2sc00824f.txt
_cod_data_source_block           x
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        44423(8)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1515033
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
In1 In 0.36020(3) 0.378231(14) 0.366337(15) 0.05466(16) Uani 1 1 d . . .
In2 In 0.42204(3) 0.330639(13) 0.431164(13) 0.04687(14) Uani 1 1 d . . .
In3 In 0.46262(3) 0.311561(13) 0.349073(13) 0.04479(13) Uani 1 1 d . . .
In4 In 0.30334(3) 0.292626(14) 0.372060(14) 0.04715(14) Uani 1 1 d . . .
In5 In 0.48512(2) 0.276695(12) 0.495237(12) 0.04077(12) Uani 1 1 d . . .
In6 In 0.52395(3) 0.256012(14) 0.415601(13) 0.0383(2) Uani 0.730(6) 1 d P A 1
Cu6 Cu 0.52395(3) 0.256012(14) 0.415601(13) 0.0383(2) Uani 0.270(6) 1 d P A 2
In7 In 0.37124(3) 0.238205(15) 0.437413(14) 0.03791(17) Uani 0.601(3) 1 d P A 1
Cu7 Cu 0.37124(3) 0.238205(15) 0.437413(14) 0.03791(17) Uani 0.399(3) 1 d P A 2
In8 In 0.56409(2) 0.239784(13) 0.335412(12) 0.04007(12) Uani 1 1 d . . .
In9 In 0.41069(3) 0.219863(15) 0.358780(13) 0.0400(2) Uani 0.668(6) 1 d P A 1
Cu9 Cu 0.41069(3) 0.219863(15) 0.358780(13) 0.0400(2) Uani 0.332(6) 1 d P A 2
In10 In 0.25456(2) 0.202198(13) 0.379513(12) 0.04090(12) Uani 1 1 d . . .
In11 In 0.55053(3) 0.222930(14) 0.559528(12) 0.04417(13) Uani 1 1 d . . .
In12 In 0.58835(3) 0.202764(15) 0.479229(13) 0.0379(2) Uani 0.655(6) 1 d P A 1
Cu12 Cu 0.58835(3) 0.202764(15) 0.479229(13) 0.0379(2) Uani 0.345(6) 1 d P A 2
In13 In 0.43541(3) 0.185039(14) 0.500668(13) 0.0371(2) Uani 0.684(6) 1 d P A 1
Cu13 Cu 0.43541(3) 0.185039(14) 0.500668(13) 0.0371(2) Uani 0.316(6) 1 d P A 2
In14 In 0.62652(3) 0.184935(15) 0.401205(13) 0.0375(2) Uani 0.608(6) 1 d P A 1
Cu14 Cu 0.62652(3) 0.184935(15) 0.401205(13) 0.0375(2) Uani 0.392(6) 1 d P A 2
In15 In 0.32330(3) 0.148656(14) 0.444690(14) 0.0390(2) Uani 0.697(6) 1 d P A 1
Cu15 Cu 0.32330(3) 0.148656(14) 0.444690(14) 0.0390(2) Uani 0.303(6) 1 d P A 2
In16 In 0.66721(2) 0.168454(15) 0.320774(12) 0.04485(13) Uani 1 1 d . . .
In17 In 0.51279(3) 0.149040(16) 0.344268(14) 0.0401(2) Uani 0.643(6) 1 d P A 1
Cu17 Cu 0.51279(3) 0.149040(16) 0.344268(14) 0.0401(2) Uani 0.357(6) 1 d P A 2
In18 In 0.36245(3) 0.130236(15) 0.366403(13) 0.0403(2) Uani 0.712(6) 1 d P A 1
Cu18 Cu 0.36245(3) 0.130236(15) 0.366403(13) 0.0403(2) Uani 0.288(6) 1 d P A 2
In19 In 0.20363(2) 0.112629(14) 0.387328(14) 0.04731(14) Uani 1 1 d . . .
In20 In 0.61101(3) 0.166511(16) 0.619044(12) 0.04936(14) Uani 1 1 d . . .
In21 In 0.65608(2) 0.148092(15) 0.544510(11) 0.04276(12) Uani 1 1 d . . .
In22 In 0.49677(2) 0.128910(14) 0.567297(11) 0.04177(12) Uani 1 1 d . . .
In23 In 0.69380(2) 0.131459(14) 0.465727(11) 0.03823(11) Uani 1 1 d . . .
In24 In 0.53596(3) 0.113060(14) 0.486847(13) 0.0375(2) Uani 0.684(6) 1 d P A 1
Cu24 Cu 0.53596(3) 0.113060(14) 0.486847(13) 0.0375(2) Uani 0.316(6) 1 d P A 2
In25 In 0.38301(2) 0.093213(12) 0.510612(11) 0.03757(11) Uani 1 1 d . . .
In26 In 0.73390(2) 0.112798(15) 0.387575(12) 0.04387(13) Uani 1 1 d . . .
In27 In 0.57554(2) 0.094953(14) 0.408542(12) 0.0371(2) Uani 0.741(6) 1 d P A 1
Cu27 Cu 0.57554(2) 0.094953(14) 0.408542(12) 0.0371(2) Uani 0.259(6) 1 d P A 2
In28 In 0.42472(3) 0.076600(15) 0.430651(14) 0.0389(2) Uani 0.578(6) 1 d P A 1
Cu28 Cu 0.42472(3) 0.076600(15) 0.430651(14) 0.0389(2) Uani 0.422(6) 1 d P A 2
In29 In 0.27201(3) 0.055410(14) 0.453479(13) 0.04669(13) Uani 1 1 d . . .
In30 In 0.76272(3) 0.096586(17) 0.309764(13) 0.05095(15) Uani 1 1 d . . .
In31 In 0.61510(2) 0.074494(14) 0.328411(12) 0.04476(13) Uani 1 1 d . . .
In32 In 0.46339(2) 0.056637(13) 0.350400(12) 0.04188(12) Uani 1 1 d . . .
In33 In 0.31138(3) 0.037962(14) 0.371651(14) 0.04698(13) Uani 1 1 d . . .
In34 In 0.16587(3) 0.023824(16) 0.395498(16) 0.05672(16) Uani 1 1 d . . .
Cu1 Cu 0.47488(4) 0.16680(2) 0.422698(19) 0.03537(18) Uani 1 1 d . A .
S1 S 0.39513(12) 0.38596(5) 0.41669(5) 0.0593(6) Uani 1 1 d . B .
S2 S 0.43458(11) 0.36663(5) 0.33420(5) 0.0547(6) Uani 1 1 d . B .
S3 S 0.27282(11) 0.34722(6) 0.35722(6) 0.0619(6) Uani 1 1 d . B .
S4 S 0.45941(10) 0.33238(5) 0.48125(5) 0.0476(5) Uani 1 1 d . B .
S5 S 0.49989(9) 0.31237(4) 0.40120(4) 0.0424(4) Uani 1 1 d . A .
S6 S 0.33839(9) 0.29324(5) 0.42456(4) 0.0430(4) Uani 1 1 d . A .
S7 S 0.53608(10) 0.29456(5) 0.31886(5) 0.0508(5) Uani 1 1 d . B .
S8 S 0.37978(9) 0.27398(5) 0.34167(4) 0.0424(4) Uani 1 1 d . A .
S9 S 0.22284(9) 0.25617(5) 0.36355(5) 0.0480(5) Uani 1 1 d . B .
S10 S 0.51897(10) 0.27785(5) 0.54632(4) 0.0487(5) Uani 1 1 d . B .
S11 S 0.56318(8) 0.25858(4) 0.46575(4) 0.0385(4) Uani 1 1 d . A .
S12 S 0.40118(8) 0.23969(4) 0.48863(4) 0.0381(4) Uani 1 1 d . A .
S13 S 0.60172(8) 0.24059(4) 0.38733(4) 0.0380(4) Uani 1 1 d . A .
S14 S 0.44469(9) 0.21905(4) 0.40905(4) 0.0425(4) Uani 1 1 d . . .
S15 S 0.28843(8) 0.20314(5) 0.43197(4) 0.0386(4) Uani 1 1 d . A .
S16 S 0.63854(9) 0.22307(5) 0.30568(4) 0.0480(5) Uani 1 1 d . B .
S17 S 0.48127(8) 0.20233(5) 0.32732(4) 0.0399(4) Uani 1 1 d . A .
S18 S 0.33012(8) 0.18358(5) 0.34881(4) 0.0399(4) Uani 1 1 d . A .
S19 S 0.17161(9) 0.16691(5) 0.37279(5) 0.0495(5) Uani 1 1 d . B .
S20 S 0.58617(11) 0.22378(6) 0.61018(5) 0.0548(5) Uani 1 1 d . B .
S21 S 0.62817(8) 0.20515(5) 0.52951(4) 0.0413(4) Uani 1 1 d . A .
S22 S 0.46716(8) 0.18537(5) 0.55199(4) 0.0398(4) Uani 1 1 d . A .
S23 S 0.66608(8) 0.18815(5) 0.45102(4) 0.0378(4) Uani 1 1 d . A .
S24 S 0.50814(9) 0.16706(5) 0.47121(4) 0.0421(4) Uani 1 1 d . . .
S25 S 0.35204(8) 0.14992(4) 0.49630(4) 0.0368(4) Uani 1 1 d . A .
S26 S 0.70452(8) 0.16950(5) 0.37295(4) 0.0414(4) Uani 1 1 d . A .
S27 S 0.54575(8) 0.14968(5) 0.39459(4) 0.0421(4) Uani 1 1 d . . .
S28 S 0.39868(9) 0.13107(5) 0.41655(5) 0.0439(4) Uani 1 1 d . . .
S29 S 0.24146(8) 0.11210(5) 0.43915(5) 0.0434(4) Uani 1 1 d . A .
S30 S 0.74286(10) 0.15177(6) 0.29184(5) 0.0549(5) Uani 1 1 d . B .
S31 S 0.58395(9) 0.13051(5) 0.31279(4) 0.0427(4) Uani 1 1 d . A .
S32 S 0.43268(8) 0.11265(5) 0.33432(4) 0.0408(4) Uani 1 1 d . A .
S33 S 0.28015(8) 0.09435(5) 0.35691(5) 0.0446(4) Uani 1 1 d . A .
S34 S 0.12253(9) 0.07606(6) 0.38163(6) 0.0608(6) Uani 1 1 d . B .
S35 S 0.69277(10) 0.14735(6) 0.59499(4) 0.0525(5) Uani 1 1 d . B .
S36 S 0.53152(10) 0.12868(6) 0.61792(4) 0.0506(5) Uani 1 1 d . B .
S37 S 0.73184(8) 0.12993(6) 0.51620(4) 0.0449(4) Uani 1 1 d . B .
S38 S 0.57371(8) 0.10946(5) 0.53738(4) 0.0392(4) Uani 1 1 d . A .
S39 S 0.41679(9) 0.09164(5) 0.56159(4) 0.0438(4) Uani 1 1 d . B .
S40 S 0.76969(8) 0.11163(6) 0.43805(4) 0.0487(5) Uani 1 1 d . B .
S41 S 0.61140(8) 0.09305(4) 0.45927(4) 0.0371(4) Uani 1 1 d . A .
S42 S 0.45963(8) 0.07337(4) 0.48103(4) 0.0369(4) Uani 1 1 d . A .
S43 S 0.30189(9) 0.05636(5) 0.50474(4) 0.0434(4) Uani 1 1 d . B .
S44 S 0.80853(9) 0.09317(7) 0.35907(5) 0.0571(6) Uani 1 1 d . B .
S45 S 0.65150(8) 0.07419(5) 0.38079(4) 0.0416(4) Uani 1 1 d . A .
S46 S 0.49872(8) 0.05550(4) 0.40267(4) 0.0393(4) Uani 1 1 d . A .
S47 S 0.34898(9) 0.03649(5) 0.42361(5) 0.0436(4) Uani 1 1 d . A .
S48 S 0.19363(11) 0.01693(6) 0.44669(6) 0.0608(6) Uani 1 1 d . B .
S50 S 0.68912(10) 0.05517(6) 0.29955(5) 0.0575(6) Uani 1 1 d . B .
S51 S 0.53789(10) 0.03549(5) 0.32247(5) 0.0516(5) Uani 1 1 d . B .
S52 S 0.38258(10) 0.02044(5) 0.34037(5) 0.0519(5) Uani 1 1 d . B .
S53 S 0.23128(11) 0.00083(6) 0.36316(6) 0.0614(6) Uani 1 1 d . B .
Cl1 Cl 0.32845(16) 0.43323(7) 0.35149(7) 0.0892(10) Uani 0.50 1 d P B 1
Cl2 Cl 0.64643(17) 0.16500(10) 0.67030(6) 0.0947(10) Uani 0.50 1 d P B 1
Cl3 Cl 0.83710(12) 0.07913(8) 0.27879(6) 0.0714(7) Uani 0.50 1 d P B 1
Cl4 Cl 0.08581(17) -0.01391(10) 0.38656(12) 0.1228(15) Uani 0.50 1 d P B 1
S54 S 0.32845(16) 0.43323(7) 0.35149(7) 0.0892(10) Uani 0.50 1 d P B 2
S55 S 0.64643(17) 0.16500(10) 0.67030(6) 0.0947(10) Uani 0.50 1 d P B 2
S49 S 0.83710(12) 0.07913(8) 0.27879(6) 0.0714(7) Uani 0.50 1 d P B 2
S56 S 0.08581(17) -0.01391(10) 0.38656(12) 0.1228(15) Uani 0.50 1 d P B 2
N1 N 0.5921(4) 0.0047(2) 0.4604(2) 0.104(3) Uiso 1 1 d DU . .
N2 N 0.6770(4) 0.0230(3) 0.4737(2) 0.108(3) Uiso 1 1 d DU . .
C1 C 0.6219(5) 0.0065(3) 0.4355(2) 0.104(3) Uiso 1 1 d DU . .
C2 C 0.6740(5) 0.0178(4) 0.4436(2) 0.107(3) Uiso 1 1 d DU . .
C3 C 0.6274(5) 0.0146(3) 0.4824(2) 0.103(3) Uiso 1 1 d DU . .
C4 C 0.5346(5) -0.0062(4) 0.4611(3) 0.112(4) Uiso 1 1 d DU . .
C5 C 0.6126(6) 0.0179(4) 0.5130(3) 0.106(4) Uiso 1 1 d DU . .
C6 C 0.7253(5) 0.0364(4) 0.4916(3) 0.108(3) Uiso 1 1 d DU . .
C7 C 0.7810(5) 0.0326(4) 0.4782(4) 0.123(4) Uiso 1 1 d DU . .
C8 C 0.8284(6) 0.0485(5) 0.4969(4) 0.135(4) Uiso 1 1 d DU . .
C9 C 0.8836(7) 0.0465(6) 0.4828(5) 0.189(8) Uiso 1 1 d DU . .
N1A N 0.5543(7) 0.1839(6) 0.2416(4) 0.212(6) Uiso 0.50 1 d PDU C 1
N2A N 0.6249(9) 0.2150(7) 0.2313(5) 0.207(6) Uiso 0.50 1 d PDU C 1
C1A C 0.5986(8) 0.1638(6) 0.2350(7) 0.201(5) Uiso 0.50 1 d PDU C 1
C2A C 0.6416(9) 0.1828(7) 0.2286(8) 0.205(6) Uiso 0.50 1 d PDU C 1
C3A C 0.5717(9) 0.2150(6) 0.2397(7) 0.207(6) Uiso 0.50 1 d PDU C 1
C4A C 0.5000 0.1729(8) 0.2500 0.208(6) Uiso 1 2 d SDU . 1
C5A C 0.5360(15) 0.2439(7) 0.2441(9) 0.209(6) Uiso 0.50 1 d PDU . 1
C6A C 0.6600(12) 0.2426(7) 0.2272(8) 0.207(6) Uiso 0.50 1 d PDU C 1
C7A C 0.7188(13) 0.2364(9) 0.2191(12) 0.207(6) Uiso 0.50 1 d PDU C 1
C8A C 0.7420(16) 0.2707(10) 0.2110(12) 0.213(6) Uiso 0.50 1 d PDU C 1
C9A C 0.697(2) 0.2956(9) 0.2189(12) 0.214(7) Uiso 0.50 1 d PDU C 1
N1B N 0.3888(9) -0.0517(5) 0.3920(4) 0.149(5) Uiso 0.50 1 d PDU D 1
N2B N 0.4382(9) -0.0509(5) 0.3547(4) 0.155(5) Uiso 0.50 1 d PDU D 1
C1B C 0.4426(10) -0.0396(6) 0.4010(5) 0.146(5) Uiso 0.50 1 d PDU D 1
C2B C 0.4735(9) -0.0391(7) 0.3779(5) 0.147(5) Uiso 0.50 1 d PDU D 1
C3B C 0.3882(9) -0.0578(7) 0.3638(4) 0.148(5) Uiso 0.50 1 d PDU D 1
C4B C 0.3416(11) -0.0552(8) 0.4093(6) 0.132(7) Uiso 0.50 1 d PDU D 1
C5B C 0.3396(11) -0.0720(8) 0.3468(6) 0.135(7) Uiso 0.50 1 d PDU D 1
C6B C 0.4541(13) -0.0532(7) 0.3250(5) 0.159(5) Uiso 0.50 1 d PDU D 1
C7B C 0.5027(12) -0.0746(9) 0.3198(7) 0.165(5) Uiso 0.50 1 d PDU D 1
C8B C 0.4847(19) -0.1055(7) 0.3047(8) 0.173(6) Uiso 0.50 1 d PDU D 1
C9B C 0.469(2) -0.1002(12) 0.2729(8) 0.196(9) Uiso 0.50 1 d PDU D 1
N1C N 0.9952(9) 0.1555(6) 0.3459(5) 0.170(5) Uiso 0.50 1 d PDU E 1
N2C N 0.9160(10) 0.1797(5) 0.3548(5) 0.173(5) Uiso 0.50 1 d PDU E 1
C1C C 1.0075(11) 0.1770(7) 0.3685(6) 0.170(6) Uiso 0.50 1 d PDU E 1
C2C C 0.9592(13) 0.1925(7) 0.3726(6) 0.171(5) Uiso 0.50 1 d PDU E 1
C3C C 0.9405(10) 0.1576(7) 0.3376(6) 0.168(5) Uiso 0.50 1 d PDU E 1
C4C C 1.0361(13) 0.1337(8) 0.3339(8) 0.176(8) Uiso 0.50 1 d PDU E 1
C5C C 0.9078(14) 0.1400(8) 0.3143(7) 0.168(7) Uiso 0.50 1 d PDU E 1
C6C C 0.8561(11) 0.1850(7) 0.3531(7) 0.172(5) Uiso 0.50 1 d PDU E 1
C7C C 0.8266(15) 0.2164(9) 0.3462(7) 0.177(5) Uiso 0.50 1 d PDU E 1
C8C C 0.7991(19) 0.2290(9) 0.3728(7) 0.175(5) Uiso 0.50 1 d PDU E 1
C9C C 0.762(2) 0.2582(11) 0.3685(9) 0.172(6) Uiso 0.50 1 d PDU E 1
N3 N 0.7746(7) 0.0608(4) 0.2090(3) 0.094(4) Uiso 0.50 1 d PDU F 1
N4 N 0.7960(7) 0.1124(3) 0.2056(3) 0.095(4) Uiso 0.50 1 d PDU F 1
C11 C 0.8262(7) 0.0630(4) 0.1976(4) 0.093(4) Uiso 0.50 1 d PDU F 1
C12 C 0.8385(7) 0.0944(5) 0.1949(5) 0.096(4) Uiso 0.50 1 d PDU F 1
C13 C 0.7571(7) 0.0910(4) 0.2138(5) 0.094(4) Uiso 0.50 1 d PDU F 1
C14 C 0.7447(10) 0.0310(5) 0.2158(6) 0.105(6) Uiso 0.50 1 d PDU F 1
C15 C 0.7037(9) 0.1009(6) 0.2254(6) 0.115(6) Uiso 0.50 1 d PDU F 1
C16 C 0.7901(9) 0.1473(4) 0.2074(5) 0.101(4) Uiso 0.50 1 d PDU F 1
C17 C 0.8404(11) 0.1679(6) 0.2129(6) 0.117(5) Uiso 0.50 1 d PDU F 1
C18 C 0.8752(11) 0.1639(8) 0.2405(6) 0.120(5) Uiso 0.50 1 d PDU F 1
C19 C 0.9319(13) 0.1821(11) 0.2404(9) 0.176(12) Uiso 0.50 1 d PDU F 1
N5 N 0.5819(8) 0.4056(4) 0.4135(4) 0.122(5) Uiso 0.50 1 d PDU G 1
N6 N 0.6337(8) 0.4030(5) 0.3772(4) 0.129(4) Uiso 0.50 1 d PDU G 1
C21 C 0.5471(8) 0.3954(6) 0.3898(5) 0.116(5) Uiso 0.50 1 d PDU G 1
C22 C 0.5798(10) 0.3942(7) 0.3674(4) 0.138(4) Uiso 0.50 1 d PDU G 1
C23 C 0.6343(8) 0.4094(6) 0.4057(4) 0.123(5) Uiso 0.50 1 d PDU G 1
C24 C 0.5611(13) 0.4107(8) 0.4421(5) 0.137(7) Uiso 0.50 1 d PDU G 1
C25 C 0.6879(9) 0.4207(7) 0.4209(6) 0.108(6) Uiso 0.50 1 d PDU G 1
C26 C 0.6866(10) 0.4072(8) 0.3629(5) 0.139(4) Uiso 0.50 1 d PDU G 1
C27 C 0.6780(13) 0.4118(11) 0.3310(5) 0.155(5) Uiso 0.50 1 d PDU G 1
C28 C 0.7310(13) 0.4200(12) 0.3165(7) 0.181(6) Uiso 0.50 1 d PDU G 1
C29 C 0.7153(19) 0.4367(12) 0.2874(8) 0.192(10) Uiso 0.50 1 d PDU G 1
N1D N 0.7367(11) 0.3431(6) 0.2623(6) 0.219(6) Uiso 0.50 1 d PDU H 2
N2D N 0.6460(11) 0.3311(6) 0.2570(6) 0.222(6) Uiso 0.50 1 d PDU H 2
C1D C 0.7197(15) 0.3337(8) 0.2893(6) 0.207(5) Uiso 0.50 1 d PDU H 2
C2D C 0.6646(15) 0.3259(9) 0.2856(6) 0.216(5) Uiso 0.50 1 d PDU H 2
C3D C 0.6907(12) 0.3418(8) 0.2432(6) 0.220(5) Uiso 0.50 1 d PDU H 2
C4D C 0.7942(13) 0.3529(10) 0.2575(9) 0.217(8) Uiso 0.50 1 d PDU H 2
C5D C 0.6888(18) 0.3477(11) 0.2120(6) 0.216(8) Uiso 0.50 1 d PDU H 2
C6D C 0.5876(12) 0.3270(8) 0.2445(9) 0.220(5) Uiso 0.50 1 d PDU H 2
C7D C 0.5509(15) 0.3569(10) 0.2507(10) 0.225(6) Uiso 0.50 1 d PDU . 2
C8D C 0.4926(13) 0.3547(10) 0.2358(11) 0.227(7) Uiso 0.50 1 d PDU . 2
C9D C 0.475(2) 0.3841(13) 0.2175(12) 0.232(8) Uiso 0.50 1 d PDU . 2
N1E N 0.5777(6) 0.0570(6) 0.2338(4) 0.189(6) Uiso 0.50 1 d PDU I 2
N2E N 0.5000 0.0390(6) 0.2500 0.187(5) Uiso 1 2 d SDU . 2
C1E C 0.5474(8) 0.0835(6) 0.2412(6) 0.185(5) Uiso 0.50 1 d PDU I 2
C2E C 0.5000 0.0715(6) 0.2500 0.192(5) Uiso 1 2 d SDU . 2
C3E C 0.5522(8) 0.0303(6) 0.2402(7) 0.187(6) Uiso 0.50 1 d PDU . 2
C4E C 0.6323(10) 0.0600(9) 0.2201(7) 0.176(7) Uiso 0.50 1 d PDU I 2
C5E C 0.5633(14) -0.0045(6) 0.2354(9) 0.190(6) Uiso 0.50 1 d PDU . 2
C6E C 0.4648(9) 0.0127(7) 0.2575(6) 0.186(5) Uiso 0.50 1 d PDU . 2
C7E C 0.4069(11) 0.0069(9) 0.2462(10) 0.192(6) Uiso 0.50 1 d PDU . 2
C8E C 0.3862(17) -0.0281(9) 0.2490(9) 0.192(7) Uiso 0.50 1 d PDU . 2
C9E C 0.410(2) -0.0417(10) 0.2787(9) 0.180(5) Uiso 0.50 1 d PDU . 2
N1F N 0.3658(10) 0.4924(6) 0.3084(5) 0.184(6) Uiso 0.50 1 d PDU J 2
N2F N 0.4511(10) 0.4760(6) 0.3227(5) 0.187(6) Uiso 0.50 1 d PDU J 2
C1F C 0.3883(13) 0.5142(6) 0.3288(6) 0.181(7) Uiso 0.50 1 d PDU J 2
C2F C 0.4400(13) 0.5043(7) 0.3377(6) 0.186(6) Uiso 0.50 1 d PDU J 2
C3F C 0.4052(11) 0.4694(6) 0.3046(6) 0.183(6) Uiso 0.50 1 d PDU J 2
C4F C 0.3093(12) 0.4932(9) 0.2932(8) 0.179(9) Uiso 0.50 1 d PDU J 2
C5F C 0.3979(16) 0.4410(8) 0.2858(8) 0.182(8) Uiso 0.50 1 d PDU J 2
C6F C 0.5035(11) 0.4576(8) 0.3251(7) 0.184(6) Uiso 0.50 1 d PDU J 2
C7F C 0.5346(13) 0.4581(10) 0.2973(8) 0.192(7) Uiso 0.50 1 d PDU J 2
C8F C 0.5687(18) 0.4891(9) 0.2949(10) 0.196(7) Uiso 0.50 1 d PDU J 2
C9F C 0.6313(15) 0.4810(12) 0.2915(12) 0.201(9) Uiso 0.50 1 d PDU J 2
N13 N 0.6746(9) 0.3112(5) 0.4015(5) 0.169(5) Uiso 0.50 1 d PDU K 2
N14 N 0.7212(10) 0.2832(6) 0.3710(5) 0.167(5) Uiso 0.50 1 d PDU K 2
C61 C 0.6569(11) 0.3215(6) 0.3739(6) 0.156(4) Uiso 0.50 1 d PDU K 2
C62 C 0.6859(13) 0.3051(8) 0.3551(5) 0.175(4) Uiso 0.50 1 d PDU K 2
C63 C 0.7142(11) 0.2879(6) 0.3989(5) 0.168(5) Uiso 0.50 1 d PDU K 2
C64 C 0.6560(14) 0.3230(8) 0.4287(6) 0.159(7) Uiso 0.50 1 d PDU K 2
C65 C 0.7431(15) 0.2709(8) 0.4239(6) 0.165(7) Uiso 0.50 1 d PDU K 2
C66 C 0.7590(17) 0.2609(9) 0.3581(6) 0.173(4) Uiso 0.50 1 d PDU K 2
C67 C 0.7649(17) 0.2624(10) 0.3265(6) 0.179(5) Uiso 0.50 1 d PDU K 2
C68 C 0.8062(18) 0.2371(9) 0.3162(7) 0.175(5) Uiso 0.50 1 d PDU K 2
C69 C 0.8313(19) 0.2491(12) 0.2893(9) 0.189(10) Uiso 0.50 1 d PDU K 2
N15 N 0.8405(8) 0.1878(5) 0.4819(4) 0.144(5) Uiso 0.50 1 d PDU L 2
N16 N 0.8906(8) 0.1571(5) 0.4552(5) 0.145(5) Uiso 0.50 1 d PDU L 2
C71 C 0.8735(11) 0.1668(6) 0.5001(4) 0.140(6) Uiso 0.50 1 d PDU L 2
C72 C 0.9026(11) 0.1481(6) 0.4837(5) 0.144(5) Uiso 0.50 1 d PDU L 2
C73 C 0.8518(10) 0.1813(6) 0.4550(4) 0.144(5) Uiso 0.50 1 d PDU L 2
C74 C 0.8016(11) 0.2118(6) 0.4924(6) 0.124(7) Uiso 0.50 1 d PDU L 2
C75 C 0.8257(14) 0.1979(8) 0.4289(5) 0.147(6) Uiso 0.50 1 d PDU L 2
C76 C 0.9159(13) 0.1430(6) 0.4309(6) 0.154(5) Uiso 0.50 1 d PDU L 2
C77 C 0.9341(17) 0.1080(6) 0.4324(7) 0.156(5) Uiso 0.50 1 d PDU L 2
C78 C 0.9673(17) 0.0989(7) 0.4071(8) 0.170(6) Uiso 0.50 1 d PDU L 2
C79 C 0.965(2) 0.0626(8) 0.4005(10) 0.189(11) Uiso 0.50 1 d PDU L 2
N7 N 0.2835(7) 0.4776(4) 0.4065(3) 0.212(5) Uiso 1 1 d DU . .
N8 N 0.2058(7) 0.4721(4) 0.3793(3) 0.218(5) Uiso 1 1 d DU . .
C31 C 0.2783(8) 0.5046(4) 0.3886(4) 0.213(5) Uiso 1 1 d DU . .
C32 C 0.2297(9) 0.5009(5) 0.3715(4) 0.210(5) Uiso 1 1 d DU . .
C33 C 0.2393(8) 0.4581(4) 0.4001(4) 0.203(5) Uiso 1 1 d DU . .
C34 C 0.3319(9) 0.4711(6) 0.4280(5) 0.226(7) Uiso 1 1 d DU . .
C35 C 0.2266(10) 0.4266(5) 0.4136(5) 0.195(6) Uiso 1 1 d DU . .
C36 C 0.1516(8) 0.4574(6) 0.3689(5) 0.226(5) Uiso 1 1 d DU . .
C37 C 0.1588(12) 0.4233(5) 0.3551(5) 0.228(5) Uiso 1 1 d DU . .
C38 C 0.1736(13) 0.4307(7) 0.3242(6) 0.240(6) Uiso 1 1 d DU . .
C39 C 0.1528(17) 0.4029(9) 0.3042(6) 0.301(10) Uiso 1 1 d DU . .
N9 N 0.3481(6) 0.2068(4) 0.5829(3) 0.198(5) Uiso 1 1 d DU . .
N10 N 0.4064(6) 0.1967(4) 0.6201(3) 0.206(5) Uiso 1 1 d DU . .
C41 C 0.3398(8) 0.1741(4) 0.5904(4) 0.194(5) Uiso 1 1 d DU . .
C42 C 0.3773(9) 0.1682(4) 0.6137(4) 0.206(5) Uiso 1 1 d DU . .
C43 C 0.3881(8) 0.2191(4) 0.6009(4) 0.198(5) Uiso 1 1 d DU . .
C44 C 0.3157(9) 0.2228(5) 0.5583(4) 0.187(7) Uiso 1 1 d DU . .
C45 C 0.4104(10) 0.2532(4) 0.6013(5) 0.205(7) Uiso 1 1 d DU . .
C46 C 0.4487(8) 0.2016(6) 0.6445(4) 0.217(5) Uiso 1 1 d DU . .
C47 C 0.4170(10) 0.1989(8) 0.6732(4) 0.232(6) Uiso 1 1 d DU . .
C48 C 0.4632(13) 0.1970(8) 0.6984(5) 0.249(6) Uiso 1 1 d DU . .
C49 C 0.5076(13) 0.2243(9) 0.6947(8) 0.303(11) Uiso 1 1 d DU . .
N11 N 0.1699(6) 0.1716(3) 0.4834(3) 0.179(4) Uiso 1 1 d DU . .
N12 N 0.1318(6) 0.1232(4) 0.4765(3) 0.183(4) Uiso 1 1 d DU . .
C51 C 0.1351(7) 0.1734(4) 0.4586(3) 0.175(5) Uiso 1 1 d DU . .
C52 C 0.1103(8) 0.1438(5) 0.4538(4) 0.184(5) Uiso 1 1 d DU . .
C53 C 0.1654(8) 0.1405(4) 0.4939(4) 0.177(5) Uiso 1 1 d DU . .
C54 C 0.2063(8) 0.1962(4) 0.4975(4) 0.161(6) Uiso 1 1 d DU . .
C55 C 0.1995(8) 0.1313(5) 0.5202(4) 0.159(6) Uiso 1 1 d DU . .
C56 C 0.1175(9) 0.0887(4) 0.4767(5) 0.194(5) Uiso 1 1 d DU . .
C57 C 0.0729(10) 0.0790(5) 0.4950(5) 0.208(5) Uiso 1 1 d DU . .
C58 C 0.0609(12) 0.0417(6) 0.4927(6) 0.237(7) Uiso 1 1 d DU . .
C59 C 0.0624(16) 0.0314(7) 0.5253(6) 0.286(10) Uiso 1 1 d DU . .
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'
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
S1 In1 S3 116.81(9) . .
S1 In1 S2 113.91(9) . .
S3 In1 S2 115.95(9) . .
S1 In1 Cl1 102.83(11) . .
S3 In1 Cl1 101.14(11) . .
S2 In1 Cl1 103.09(9) . .
S4 In2 S1 107.74(8) . .
S4 In2 S6 111.03(7) . .
S1 In2 S6 110.42(9) . .
S4 In2 S5 108.25(8) . .
S1 In2 S5 108.18(7) . .
S6 In2 S5 111.10(7) . .
S7 In3 S2 107.10(7) . .
S7 In3 S8 109.72(8) . .
S2 In3 S8 109.81(8) . .
S7 In3 S5 110.45(8) . .
S2 In3 S5 109.13(8) . .
S8 In3 S5 110.57(7) . .
S9 In4 S3 107.93(8) . .
S9 In4 S8 108.41(8) . .
S3 In4 S8 109.43(8) . .
S9 In4 S6 110.89(7) . .
S3 In4 S6 109.43(9) . .
S8 In4 S6 110.68(7) . .
S4 In5 S10 107.21(7) . .
S4 In5 S12 110.86(7) . .
S10 In5 S12 108.99(7) . .
S4 In5 S11 108.16(7) . .
S10 In5 S11 109.80(7) . .
S12 In5 S11 111.71(6) . .
S14 In6 S13 112.71(7) . .
S14 In6 S11 112.28(7) . .
S13 In6 S11 106.28(7) . .
S14 In6 S5 113.23(7) . .
S13 In6 S5 105.44(7) . .
S11 In6 S5 106.32(7) . .
S14 In7 S12 112.29(7) . .
S14 In7 S15 111.49(7) . .
S12 In7 S15 106.58(7) . .
S14 In7 S6 113.50(7) . .
S12 In7 S6 106.13(7) . .
S15 In7 S6 106.37(7) . .
S16 In8 S7 105.75(7) . .
S16 In8 S17 109.94(8) . .
S7 In8 S17 109.09(8) . .
S16 In8 S13 109.50(7) . .
S7 In8 S13 110.90(8) . .
S17 In8 S13 111.51(6) . .
S14 In9 S17 112.87(7) . .
S14 In9 S18 111.76(7) . .
S17 In9 S18 105.96(7) . .
S14 In9 S8 113.26(7) . .
S17 In9 S8 106.05(7) . .
S18 In9 S8 106.40(7) . .
S9 In10 S19 105.91(7) . .
S9 In10 S18 108.77(7) . .
S19 In10 S18 110.76(8) . .
S9 In10 S15 110.44(7) . .
S19 In10 S15 108.91(7) . .
S18 In10 S15 111.88(6) . .
S20 In11 S10 107.78(8) . .
S20 In11 S22 110.52(8) . .
S10 In11 S22 108.06(8) . .
S20 In11 S21 109.23(8) . .
S10 In11 S21 110.68(7) . .
S22 In11 S21 110.53(6) . .
S24 In12 S23 113.16(7) . .
S24 In12 S11 110.99(7) . .
S23 In12 S11 105.94(7) . .
S24 In12 S21 114.20(7) . .
S23 In12 S21 105.97(7) . .
S11 In12 S21 105.97(7) . .
S24 In13 S12 113.14(7) . .
S24 In13 S22 112.32(7) . .
S12 In13 S22 106.85(7) . .
S24 In13 S25 112.73(7) . .
S12 In13 S25 105.74(7) . .
S22 In13 S25 105.48(7) . .
S27 In14 S23 113.35(7) . .
S27 In14 S13 111.00(7) . .
S23 In14 S13 105.54(7) . .
S27 In14 S26 114.09(7) . .
S23 In14 S26 106.05(7) . .
S13 In14 S26 106.18(7) . .
S28 In15 S15 113.24(7) . .
S28 In15 S25 112.33(7) . .
S15 In15 S25 106.30(7) . .
S28 In15 S29 112.16(7) . .
S15 In15 S29 106.55(7) . .
S25 In15 S29 105.73(7) . .
S16 In16 S30 107.59(8) . .
S16 In16 S26 109.34(7) . .
S30 In16 S26 108.76(7) . .
S16 In16 S31 109.25(8) . .
S30 In16 S31 110.57(8) . .
S26 In16 S31 111.25(7) . .
S27 In17 S17 111.94(7) . .
S27 In17 S32 112.21(7) . .
S17 In17 S32 106.05(7) . .
S27 In17 S31 113.60(7) . .
S17 In17 S31 107.21(7) . .
S32 In17 S31 105.28(7) . .
S28 In18 S32 112.81(7) . .
S28 In18 S18 112.82(7) . .
S32 In18 S18 105.83(7) . .
S28 In18 S33 113.32(7) . .
S32 In18 S33 106.67(7) . .
S18 In18 S33 104.71(7) . .
S19 In19 S34 107.91(8) . .
S19 In19 S29 110.79(8) . .
S34 In19 S29 108.47(8) . .
S19 In19 S33 109.97(8) . .
S34 In19 S33 110.93(8) . .
S29 In19 S33 108.76(7) . .
S36 In20 S35 115.27(8) . .
S36 In20 S20 115.56(9) . .
S35 In20 S20 114.83(9) . .
S36 In20 Cl2 101.91(10) . .
S35 In20 Cl2 102.36(11) . .
S20 In20 Cl2 104.20(11) . .
S37 In21 S35 107.23(8) . .
S37 In21 S21 108.94(7) . .
S35 In21 S21 110.11(8) . .
S37 In21 S38 109.70(7) . .
S35 In21 S38 109.34(7) . .
S21 In21 S38 111.43(7) . .
S36 In22 S39 107.61(7) . .
S36 In22 S22 110.09(7) . .
S39 In22 S22 110.57(7) . .
S36 In22 S38 109.30(7) . .
S39 In22 S38 109.63(7) . .
S22 In22 S38 109.61(6) . .
S40 In23 S37 105.52(7) . .
S40 In23 S23 110.83(7) . .
S37 In23 S23 110.78(7) . .
S40 In23 S41 109.26(7) . .
S37 In23 S41 108.73(7) . .
S23 In23 S41 111.52(6) . .
S24 In24 S41 110.32(7) . .
S24 In24 S42 113.51(7) . .
S41 In24 S42 106.85(7) . .
S24 In24 S38 114.52(7) . .
S41 In24 S38 104.99(7) . .
S42 In24 S38 106.03(7) . .
S39 In25 S43 106.54(7) . .
S39 In25 S42 109.24(7) . .
S43 In25 S42 109.79(7) . .
S39 In25 S25 110.32(7) . .
S43 In25 S25 109.40(7) . .
S42 In25 S25 111.42(6) . .
S40 In26 S44 107.88(7) . .
S40 In26 S26 110.34(8) . .
S44 In26 S26 110.97(8) . .
S40 In26 S45 108.35(8) . .
S44 In26 S45 108.47(8) . .
S26 In26 S45 110.74(7) . .
S27 In27 S46 112.69(7) . .
S27 In27 S41 111.01(7) . .
S46 In27 S41 106.56(7) . .
S27 In27 S45 113.03(7) . .
S46 In27 S45 106.63(7) . .
S41 In27 S45 106.49(7) . .
S28 In28 S42 112.06(7) . .
S28 In28 S46 111.55(7) . .
S42 In28 S46 107.07(7) . .
S28 In28 S47 114.95(7) . .
S42 In28 S47 106.39(7) . .
S46 In28 S47 104.21(7) . .
S43 In29 S48 107.14(8) . .
S43 In29 S47 112.40(7) . .
S48 In29 S47 108.11(8) . .
S43 In29 S29 107.46(7) . .
S48 In29 S29 111.38(8) . .
S47 In29 S29 110.33(7) . .
S30 In30 S50 117.44(9) . .
S30 In30 S44 115.38(9) . .
S50 In30 S44 113.19(9) . .
S30 In30 Cl3 101.33(9) . .
S50 In30 Cl3 102.58(9) . .
S44 In30 Cl3 104.13(8) . .
S50 In31 S51 107.18(8) . .
S50 In31 S31 110.42(8) . .
S51 In31 S31 111.68(8) . .
S50 In31 S45 109.07(8) . .
S51 In31 S45 107.57(8) . .
S31 In31 S45 110.79(7) . .
S51 In32 S52 105.97(8) . .
S51 In32 S46 108.09(7) . .
S52 In32 S46 111.65(8) . .
S51 In32 S32 111.92(8) . .
S52 In32 S32 107.23(8) . .
S46 In32 S32 111.86(6) . .
S52 In33 S53 106.85(8) . .
S52 In33 S47 111.11(8) . .
S53 In33 S47 110.56(8) . .
S52 In33 S33 108.30(8) . .
S53 In33 S33 108.82(8) . .
S47 In33 S33 111.06(7) . .
S48 In34 S53 115.05(10) . .
S48 In34 S34 115.76(10) . .
S53 In34 S34 116.92(10) . .
S48 In34 Cl4 103.60(14) . .
S53 In34 Cl4 100.08(14) . .
S34 In34 Cl4 101.82(12) . .
S27 Cu1 S24 110.06(8) . .
S27 Cu1 S28 109.40(8) . .
S24 Cu1 S28 108.65(8) . .
S27 Cu1 S14 110.21(8) . .
S24 Cu1 S14 109.37(8) . .
S28 Cu1 S14 109.11(8) . .
In2 S1 In1 101.81(9) . .
In3 S2 In1 101.56(8) . .
In4 S3 In1 101.63(9) . .
In2 S4 In5 106.99(8) . .
In6 S5 In3 107.79(8) . .
In6 S5 In2 107.07(7) . .
In3 S5 In2 108.77(8) . .
In7 S6 In2 107.54(8) . .
In7 S6 In4 107.53(8) . .
In2 S6 In4 108.67(7) . .
In3 S7 In8 105.72(7) . .
In9 S8 In3 107.63(8) . .
In9 S8 In4 107.72(7) . .
In3 S8 In4 109.38(8) . .
In4 S9 In10 106.88(8) . .
In11 S10 In5 107.25(8) . .
In12 S11 In6 105.74(7) . .
In12 S11 In5 108.34(7) . .
In6 S11 In5 107.12(8) . .
In7 S12 In13 105.52(7) . .
In7 S12 In5 107.51(7) . .
In13 S12 In5 106.44(7) . .
In14 S13 In6 106.15(7) . .
In14 S13 In8 107.61(7) . .
In6 S13 In8 107.32(7) . .
Cu1 S14 In7 111.82(8) . .
Cu1 S14 In9 110.34(8) . .
In7 S14 In9 109.13(8) . .
Cu1 S14 In6 108.91(8) . .
In7 S14 In6 108.57(8) . .
In9 S14 In6 107.98(8) . .
In7 S15 In15 105.16(7) . .
In7 S15 In10 107.58(7) . .
In15 S15 In10 107.29(7) . .
In16 S16 In8 107.19(7) . .
In17 S17 In9 106.39(7) . .
In17 S17 In8 106.74(7) . .
In9 S17 In8 107.54(8) . .
In9 S18 In18 105.30(7) . .
In9 S18 In10 107.06(8) . .
In18 S18 In10 107.65(7) . .
In19 S19 In10 106.09(8) . .
In11 S20 In20 102.04(8) . .
In12 S21 In11 107.40(8) . .
In12 S21 In21 107.42(7) . .
In11 S21 In21 107.75(7) . .
In13 S22 In22 109.20(7) . .
In13 S22 In11 108.41(7) . .
In22 S22 In11 109.17(8) . .
In12 S23 In14 106.11(7) . .
In12 S23 In23 106.09(7) . .
In14 S23 In23 106.43(7) . .
Cu1 S24 In24 110.57(8) . .
Cu1 S24 In12 110.71(8) . .
In24 S24 In12 108.63(8) . .
Cu1 S24 In13 110.55(8) . .
In24 S24 In13 107.58(8) . .
In12 S24 In13 108.72(8) . .
In15 S25 In13 104.65(7) . .
In15 S25 In25 107.02(7) . .
In13 S25 In25 107.86(7) . .
In14 S26 In26 107.53(7) . .
In14 S26 In16 107.54(7) . .
In26 S26 In16 108.30(8) . .
Cu1 S27 In14 110.72(8) . .
Cu1 S27 In17 110.99(8) . .
In14 S27 In17 108.86(8) . .
Cu1 S27 In27 109.76(8) . .
In14 S27 In27 108.13(8) . .
In17 S27 In27 108.31(8) . .
Cu1 S28 In28 111.93(9) . .
Cu1 S28 In15 110.42(8) . .
In28 S28 In15 108.46(8) . .
Cu1 S28 In18 109.77(8) . .
In28 S28 In18 108.29(8) . .
In15 S28 In18 107.85(8) . .
In15 S29 In19 108.32(8) . .
In15 S29 In29 109.26(8) . .
In19 S29 In29 109.68(8) . .
In16 S30 In30 101.70(8) . .
In17 S31 In31 108.28(8) . .
In17 S31 In16 106.99(8) . .
In31 S31 In16 108.37(8) . .
In17 S32 In18 105.42(7) . .
In17 S32 In32 107.61(8) . .
In18 S32 In32 106.61(8) . .
In18 S33 In33 106.91(8) . .
In18 S33 In19 108.79(8) . .
In33 S33 In19 109.47(8) . .
In19 S34 In34 101.52(9) . .
In21 S35 In20 101.68(8) . .
In22 S36 In20 102.61(8) . .
In21 S37 In23 106.30(7) . .
In24 S38 In22 106.65(7) . .
In24 S38 In21 107.88(7) . .
In22 S38 In21 108.61(7) . .
In22 S39 In25 106.26(7) . .
In26 S40 In23 106.77(8) . .
In24 S41 In27 106.59(7) . .
In24 S41 In23 109.01(7) . .
In27 S41 In23 107.55(7) . .
In28 S42 In24 105.23(7) . .
In28 S42 In25 107.89(7) . .
In24 S42 In25 106.82(7) . .
In29 S43 In25 106.42(7) . .
In26 S44 In30 101.71(8) . .
In27 S45 In31 107.37(7) . .
In27 S45 In26 108.24(8) . .
In31 S45 In26 108.62(8) . .
In28 S46 In27 105.72(7) . .
In28 S46 In32 108.29(7) . .
In27 S46 In32 106.49(7) . .
In28 S47 In33 108.24(8) . .
In28 S47 In29 106.25(8) . .
In33 S47 In29 107.98(8) . .
In34 S48 In29 101.14(9) . .
In31 S50 In30 101.71(9) . .
In31 S51 In32 106.17(8) . .
In33 S52 In32 106.30(8) . .
In34 S53 In33 100.72(9) . .
C3 N1 C1 106.9(8) . .
C3 N1 C4 127.8(10) . .
C1 N1 C4 125.2(10) . .
C3 N2 C2 106.9(8) . .
C3 N2 C6 126.7(10) . .
C2 N2 C6 126.4(9) . .
C2 C1 N1 107.4(9) . .
C1 C2 N2 107.5(9) . .
N2 C3 N1 111.3(9) . .
N2 C3 C5 123.4(10) . .
N1 C3 C5 125.1(10) . .
N2 C6 C7 113.2(10) . .
C8 C7 C6 110.5(12) . .
C7 C8 C9 110.9(13) . .
C3A N1A C1A 107.8(10) . .
C3A N1A C4A 126.8(16) . .
C1A N1A C4A 125.4(16) . .
C3A N2A C2A 107.9(10) . .
C3A N2A C6A 127.3(15) . .
C2A N2A C6A 124.6(14) . .
C2A C1A N1A 107.9(11) . .
C1A C2A N2A 107.9(11) . .
N1A C3A N2A 108.5(10) . .
N1A C3A C5A 124.5(15) . .
N2A C3A C5A 126.8(15) . .
N1A C4A N1A 144(3) 2_655 .
C3A C5A C5A 126.7(14) . 2_655
N2A C6A C7A 117.7(18) . .
C6A C7A C8A 105.2(15) . .
C9A C8A C7A 105.9(15) . .
C3B N1B C1B 107.3(10) . .
C3B N1B C4B 125.7(15) . .
C1B N1B C4B 127.0(15) . .
C3B N2B C2B 108.9(10) . .
C3B N2B C6B 126.5(15) . .
C2B N2B C6B 124.5(14) . .
C2B C1B N1B 107.9(11) . .
C1B C2B N2B 106.3(11) . .
N2B C3B N1B 109.7(10) . .
N2B C3B C5B 126.9(14) . .
N1B C3B C5B 123.3(14) . .
N2B C6B C7B 117.0(17) . .
C6B C7B C8B 112.4(19) . .
C7B C8B C9B 112.1(19) . .
C3C N1C C1C 108.7(10) . .
C3C N1C C4C 126.1(15) . .
C1C N1C C4C 125.2(15) . .
C3C N2C C2C 105.9(10) . .
C3C N2C C6C 122.3(15) . .
C2C N2C C6C 131.7(15) . .
C2C C1C N1C 106.5(11) . .
C1C C2C N2C 109.7(11) . .
N1C C3C N2C 108.9(10) . .
N1C C3C C5C 129.0(15) . .
N2C C3C C5C 122.1(14) . .
N2C C6C C7C 126(2) . .
C6C C7C C8C 110.1(18) . .
C9C C8C C7C 117(2) . .
C13 N3 C11 107.7(10) . .
C13 N3 C14 125.4(13) . .
C11 N3 C14 126.9(13) . .
C13 N4 C12 107.0(9) . .
C13 N4 C16 123.8(13) . .
C12 N4 C16 129.2(13) . .
C12 C11 N3 108.0(11) . .
C11 C12 N4 108.2(11) . .
N3 C13 N4 109.1(10) . .
N3 C13 C15 127.3(13) . .
N4 C13 C15 123.6(13) . .
N4 C16 C17 119.9(15) . .
C16 C17 C18 118.4(17) . .
C17 C18 C19 111.7(18) . .
C23 N5 C21 109.1(10) . .
C23 N5 C24 128.2(17) . .
C21 N5 C24 122.7(17) . .
C23 N6 C22 108.0(10) . .
C23 N6 C26 118.8(15) . .
C22 N6 C26 133.2(15) . .
C22 C21 N5 106.4(11) . .
C21 C22 N6 108.4(11) . .
N5 C23 N6 108.1(10) . .
N5 C23 C25 133.9(16) . .
N6 C23 C25 117.8(15) . .
N6 C26 C27 114.3(16) . .
C26 C27 C28 114.9(19) . .
C27 C28 C29 110.0(19) . .
C3D N1D C1D 107.4(10) . .
C3D N1D C4D 128.9(16) . .
C1D N1D C4D 123.7(16) . .
C3D N2D C2D 107.8(10) . .
C3D N2D C6D 126.7(16) . .
C2D N2D C6D 125.4(16) . .
C2D C1D N1D 107.5(11) . .
C1D C2D N2D 108.4(11) . .
N1D C3D N2D 108.8(10) . .
N1D C3D C5D 126.8(16) . .
N2D C3D C5D 124.1(15) . .
N2D C6D C7D 111.4(16) . .
C8D C7D C8D 57(5) 2_655 .
C8D C7D C6D 122(4) 2_655 .
C8D C7D C6D 112(2) . .
C8D C7D C9D 50(2) 2_655 2_655
C8D C7D C9D 93(3) . 2_655
C6D C7D C9D 143(4) . 2_655
C7D C8D C8D 71(4) 2_655 2_655
C7D C8D C7D 122(5) 2_655 .
C8D C8D C7D 52(3) 2_655 .
C7D C8D C9D 91(3) 2_655 .
C8D C8D C9D 126(3) 2_655 .
C7D C8D C9D 114(2) . .
C8D C9D C7D 39(2) . 2_655
C3E N1E C1E 110.3(11) . .
C3E N1E C4E 127.2(15) . .
C1E N1E C4E 122.5(15) . .
C2E N2E C3E 104.7(8) . 2_655
C2E N2E C3E 104.7(8) . .
C3E N2E C3E 150.7(16) 2_655 .
C2E N2E C6E 139.2(13) . .
C3E N2E C6E 34.5(16) 2_655 .
C3E N2E C6E 116.1(14) . .
C2E N2E C6E 139.2(13) . 2_655
C3E N2E C6E 116.1(14) 2_655 2_655
C3E N2E C6E 34.5(16) . 2_655
C6E N2E C6E 82(3) . 2_655
C2E C1E N1E 105.3(11) . .
C1E C2E C1E 136.4(19) 2_655 .
C1E C2E N2E 111.8(10) 2_655 .
C1E C2E N2E 111.8(10) . .
C6E C3E N1E 174(4) 2_655 .
C6E C3E N2E 74.3(18) 2_655 .
N1E C3E N2E 107.6(10) . .
C6E C3E C7E 72(2) 2_655 2_655
N1E C3E C7E 110(2) . 2_655
N2E C3E C7E 127(3) . 2_655
C6E C3E C5E 43.7(18) 2_655 .
N1E C3E C5E 133.7(16) . .
N2E C3E C5E 118.0(15) . .
C7E C3E C5E 47(2) 2_655 .
C6E C5E C7E 82(3) 2_655 2_655
C6E C5E C3E 34(2) 2_655 .
C7E C5E C3E 67(2) 2_655 .
C6E C5E C8E 135(4) 2_655 2_655
C7E C5E C8E 63(2) 2_655 2_655
C3E C5E C8E 129(3) . 2_655
C6E C5E C9E 161(4) 2_655 2_655
C7E C5E C9E 113(3) 2_655 2_655
C3E C5E C9E 162(3) . 2_655
C8E C5E C9E 52.8(12) 2_655 2_655
C3E C6E C5E 102(4) 2_655 2_655
C3E C6E N2E 71.1(13) 2_655 .
C5E C6E N2E 173(4) 2_655 .
C3E C6E C7E 75(3) 2_655 .
C5E C6E C7E 53(3) 2_655 .
N2E C6E C7E 126(2) . .
C3E C6E C6E 120.2(17) 2_655 2_655
C5E C6E C6E 137(3) 2_655 2_655
N2E C6E C6E 49.2(13) . 2_655
C7E C6E C6E 136(3) . 2_655
C5E C7E C6E 45.4(13) 2_655 .
C5E C7E C3E 66.7(19) 2_655 2_655
C6E C7E C3E 33.4(16) . 2_655
C5E C7E C8E 74.9(18) 2_655 .
C6E C7E C8E 115.1(19) . .
C3E C7E C8E 141(2) 2_655 .
C7E C8E C9E 108.8(17) . .
C7E C8E C5E 42.5(16) . 2_655
C9E C8E C5E 68(2) . 2_655
C8E C9E C5E 59.0(18) . 2_655
C3F N1F C1F 107.9(10) . .
C3F N1F C4F 125.0(16) . .
C1F N1F C4F 127.1(16) . .
C3F N2F C2F 107.6(10) . .
C3F N2F C6F 125.9(15) . .
C2F N2F C6F 126.4(16) . .
C2F C1F N1F 108.1(11) . .
C1F C2F N2F 108.0(11) . .
N1F C3F N2F 108.3(10) . .
N1F C3F C5F 125.9(15) . .
N2F C3F C5F 125.7(15) . .
N2F C6F C7F 113.2(17) . .
C8F C7F C6F 111.8(19) . .
C7F C8F C9F 110.5(19) . .
C63 N13 C61 107.0(10) . .
C63 N13 C64 125.3(15) . .
C61 N13 C64 127.7(16) . .
C63 N14 C62 107.8(10) . .
C63 N14 C66 128.7(14) . .
C62 N14 C66 123.5(14) . .
C62 C61 N13 108.6(11) . .
C61 C62 N14 107.1(11) . .
N14 C63 N13 109.4(10) . .
N14 C63 C65 127.8(15) . .
N13 C63 C65 122.9(14) . .
N14 C66 C67 119.7(18) . .
C66 C67 C68 113.3(19) . .
C69 C68 C67 110.3(19) . .
C73 N15 C71 107.4(10) . .
C73 N15 C74 129.2(15) . .
C71 N15 C74 123.4(14) . .
C73 N16 C72 106.9(10) . .
C73 N16 C76 127.7(14) . .
C72 N16 C76 125.4(14) . .
C72 C71 N15 107.6(11) . .
C71 C72 N16 108.9(11) . .
N15 C73 N16 109.2(10) . .
N15 C73 C75 125.1(14) . .
N16 C73 C75 125.7(14) . .
N16 C76 C77 118.8(17) . .
C76 C77 C78 111.4(18) . .
C77 C78 C79 113.0(19) . .
C33 N7 C31 108.4(10) . .
C33 N7 C34 126.6(14) . .
C31 N7 C34 125.0(14) . .
C33 N8 C32 109.2(10) . .
C33 N8 C36 121.1(13) . .
C32 N8 C36 129.6(14) . .
C32 C31 N7 107.0(11) . .
C31 C32 N8 107.0(11) . .
N8 C33 N7 108.4(10) . .
N8 C33 C35 123.8(13) . .
N7 C33 C35 127.8(13) . .
N8 C36 C37 112.5(14) . .
C38 C37 C36 104.4(15) . .
C39 C38 C37 109.7(17) . .
C43 N9 C41 108.7(10) . .
C43 N9 C44 128.5(13) . .
C41 N9 C44 122.8(13) . .
C43 N10 C42 108.2(10) . .
C43 N10 C46 126.0(13) . .
C42 N10 C46 125.7(13) . .
C42 C41 N9 105.8(10) . .
C41 C42 N10 107.5(10) . .
N9 C43 N10 109.8(10) . .
N9 C43 C45 127.3(13) . .
N10 C43 C45 122.9(13) . .
N10 C46 C47 107.3(13) . .
C48 C47 C46 106.6(14) . .
C47 C48 C49 108.9(16) . .
C51 N11 C53 106.8(10) . .
C51 N11 C54 130.0(13) . .
C53 N11 C54 123.1(12) . .
C53 N12 C52 107.6(10) . .
C53 N12 C56 131.2(13) . .
C52 N12 C56 121.1(13) . .
C52 C51 N11 108.3(10) . .
C51 C52 N12 106.8(10) . .
N12 C53 N11 110.4(10) . .
N12 C53 C55 130.6(13) . .
N11 C53 C55 118.9(12) . .
N12 C56 C57 116.7(14) . .
C56 C57 C58 111.4(16) . .
C57 C58 C59 102.2(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
In1 S1 2.426(3) .
In1 S3 2.428(3) .
In1 S2 2.440(2) .
In1 Cl1 2.447(2) .
In2 S4 2.411(2) .
In2 S1 2.425(2) .
In2 S6 2.495(2) .
In2 S5 2.506(2) .
In3 S7 2.418(2) .
In3 S2 2.426(2) .
In3 S8 2.487(2) .
In3 S5 2.498(2) .
In4 S9 2.421(2) .
In4 S3 2.423(2) .
In4 S8 2.497(2) .
In4 S6 2.500(2) .
In5 S4 2.426(2) .
In5 S10 2.431(2) .
In5 S12 2.491(2) .
In5 S11 2.4942(19) .
In6 S14 2.403(2) .
In6 S13 2.4241(19) .
In6 S11 2.428(2) .
In6 S5 2.4479(19) .
In7 S14 2.391(2) .
In7 S12 2.416(2) .
In7 S15 2.420(2) .
In7 S6 2.4336(19) .
In8 S16 2.418(2) .
In8 S7 2.436(2) .
In8 S17 2.486(2) .
In8 S13 2.491(2) .
In9 S14 2.396(2) .
In9 S17 2.4103(19) .
In9 S18 2.425(2) .
In9 S8 2.4375(19) .
In10 S9 2.422(2) .
In10 S19 2.431(2) .
In10 S18 2.490(2) .
In10 S15 2.491(2) .
In11 S20 2.423(2) .
In11 S10 2.424(2) .
In11 S22 2.497(2) .
In11 S21 2.498(2) .
In12 S24 2.394(2) .
In12 S23 2.4133(19) .
In12 S11 2.4227(19) .
In12 S21 2.437(2) .
In13 S24 2.394(2) .
In13 S12 2.4212(19) .
In13 S22 2.430(2) .
In13 S25 2.4302(19) .
In14 S27 2.389(2) .
In14 S23 2.417(2) .
In14 S13 2.4190(19) .
In14 S26 2.4284(19) .
In15 S28 2.400(2) .
In15 S15 2.4263(19) .
In15 S25 2.427(2) .
In15 S29 2.438(2) .
In16 S16 2.415(2) .
In16 S30 2.417(2) .
In16 S26 2.500(2) .
In16 S31 2.506(2) .
In17 S27 2.392(2) .
In17 S17 2.409(2) .
In17 S32 2.419(2) .
In17 S31 2.4333(19) .
In18 S28 2.405(2) .
In18 S32 2.424(2) .
In18 S18 2.425(2) .
In18 S33 2.444(2) .
In19 S19 2.418(2) .
In19 S34 2.425(2) .
In19 S29 2.488(2) .
In19 S33 2.495(2) .
In20 S36 2.428(2) .
In20 S35 2.436(2) .
In20 S20 2.436(2) .
In20 Cl2 2.449(3) .
In21 S37 2.419(2) .
In21 S35 2.422(2) .
In21 S21 2.502(2) .
In21 S38 2.504(2) .
In22 S36 2.416(2) .
In22 S39 2.422(2) .
In22 S22 2.493(2) .
In22 S38 2.503(2) .
In23 S40 2.426(2) .
In23 S37 2.432(2) .
In23 S23 2.4839(19) .
In23 S41 2.497(2) .
In24 S24 2.394(2) .
In24 S41 2.4176(19) .
In24 S42 2.4219(19) .
In24 S38 2.4360(19) .
In25 S39 2.426(2) .
In25 S43 2.433(2) .
In25 S42 2.4923(19) .
In25 S25 2.4995(18) .
In26 S40 2.417(2) .
In26 S44 2.423(2) .
In26 S26 2.493(2) .
In26 S45 2.503(2) .
In27 S27 2.413(2) .
In27 S46 2.424(2) .
In27 S41 2.4288(19) .
In27 S45 2.4422(19) .
In28 S28 2.383(2) .
In28 S42 2.410(2) .
In28 S46 2.418(2) .
In28 S47 2.427(2) .
In29 S43 2.417(2) .
In29 S48 2.428(2) .
In29 S47 2.495(2) .
In29 S29 2.496(2) .
In30 S30 2.432(3) .
In30 S50 2.442(3) .
In30 S44 2.446(2) .
In30 Cl3 2.462(2) .
In31 S50 2.418(2) .
In31 S51 2.419(2) .
In31 S31 2.490(2) .
In31 S45 2.503(2) .
In32 S51 2.426(2) .
In32 S52 2.427(2) .
In32 S46 2.492(2) .
In32 S32 2.493(2) .
In33 S52 2.416(2) .
In33 S53 2.430(2) .
In33 S47 2.493(2) .
In33 S33 2.494(2) .
In34 S48 2.421(3) .
In34 S53 2.426(3) .
In34 S34 2.428(3) .
In34 Cl4 2.447(4) .
Cu1 S27 2.311(2) .
Cu1 S24 2.315(2) .
Cu1 S28 2.315(2) .
Cu1 S14 2.319(2) .
N1 C3 1.325(11) .
N1 C1 1.401(12) .
N1 C4 1.433(12) .
N2 C3 1.316(11) .
N2 C2 1.407(12) .
N2 C6 1.457(11) .
C1 C2 1.340(13) .
C3 C5 1.492(12) .
C6 C7 1.510(14) .
C7 C8 1.505(15) .
C8 C9 1.508(16) .
N1A C3A 1.339(15) .
N1A C1A 1.384(16) .
N1A C4A 1.442(14) .
N2A C3A 1.344(14) .
N2A C2A 1.378(16) .
N2A C6A 1.424(14) .
C1A C2A 1.330(16) .
C3A C5A 1.473(15) .
C4A N1A 1.442(14) 2_655
C5A C5A 1.83(7) 2_655
C6A C7A 1.489(18) .
C7A C8A 1.561(18) .
C8A C9A 1.529(19) .
N1B C3B 1.327(14) .
N1B C1B 1.394(15) .
N1B C4B 1.432(14) .
N2B C3B 1.317(14) .
N2B C2B 1.389(15) .
N2B C6B 1.457(14) .
C1B C2B 1.344(16) .
C3B C5B 1.456(14) .
C6B C7B 1.477(18) .
C7B C8B 1.488(19) .
C8B C9B 1.502(19) .
N1C C3C 1.322(15) .
N1C C1C 1.372(15) .
N1C C4C 1.459(15) .
N2C C3C 1.363(15) .
N2C C2C 1.363(15) .
N2C C6C 1.427(14) .
C1C C2C 1.332(16) .
C3C C5C 1.458(15) .
C6C C7C 1.480(18) .
C7C C8C 1.523(19) .
C8C C9C 1.481(19) .
N3 C13 1.324(14) .
N3 C11 1.372(14) .
N3 C14 1.453(14) .
N4 C13 1.344(13) .
N4 C12 1.369(14) .
N4 C16 1.436(14) .
C11 C12 1.321(15) .
C13 C15 1.467(14) .
C16 C17 1.461(16) .
C17 C18 1.469(18) .
C18 C19 1.532(18) .
N5 C23 1.324(15) .
N5 C21 1.380(15) .
N5 C24 1.463(15) .
N6 C23 1.344(15) .
N6 C22 1.365(15) .
N6 C26 1.472(15) .
C21 C22 1.339(16) .
C23 C25 1.471(15) .
C26 C27 1.481(18) .
C27 C28 1.506(19) .
C28 C29 1.526(19) .
N1D C3D 1.343(15) .
N1D C1D 1.395(16) .
N1D C4D 1.452(15) .
N2D C3D 1.350(15) .
N2D C2D 1.374(16) .
N2D C6D 1.461(14) .
C1D C2D 1.336(17) .
C3D C5D 1.462(15) .
C6D C7D 1.537(19) .
C7D C8D 1.25(6) 2_655
C7D C8D 1.489(19) .
C7D C9D 1.98(6) 2_655
C8D C7D 1.25(6) 2_655
C8D C8D 1.33(10) 2_655
C8D C9D 1.508(19) .
C9D C7D 1.98(6) 2_655
N1E C3E 1.290(15) .
N1E C1E 1.356(16) .
N1E C4E 1.490(15) .
N2E C2E 1.328(15) .
N2E C3E 1.393(14) 2_655
N2E C3E 1.393(14) .
N2E C6E 1.418(14) .
N2E C6E 1.418(14) 2_655
C1E C2E 1.314(15) .
C2E C1E 1.314(15) 2_655
C3E C6E 0.84(4) 2_655
C3E C7E 1.46(3) 2_655
C3E C5E 1.464(15) .
C5E C6E 1.04(2) 2_655
C5E C7E 1.16(5) 2_655
C5E C8E 1.65(4) 2_655
C5E C9E 1.79(4) 2_655
C6E C3E 0.84(4) 2_655
C6E C5E 1.04(2) 2_655
C6E C7E 1.442(18) .
C6E C6E 1.85(5) 2_655
C7E C5E 1.16(5) 2_655
C7E C3E 1.46(3) 2_655
C7E C8E 1.519(18) .
C8E C9E 1.537(19) .
C8E C5E 1.65(4) 2_655
C9E C5E 1.79(4) 2_655
N1F C3F 1.340(15) .
N1F C1F 1.374(16) .
N1F C4F 1.454(15) .
N2F C3F 1.342(15) .
N2F C2F 1.380(15) .
N2F C6F 1.444(14) .
C1F C2F 1.321(16) .
C3F C5F 1.452(15) .
C6F C7F 1.534(18) .
C7F C8F 1.506(19) .
C8F C9F 1.536(19) .
N13 C63 1.346(15) .
N13 C61 1.376(15) .
N13 C64 1.448(14) .
N14 C63 1.327(14) .
N14 C62 1.390(15) .
N14 C66 1.442(14) .
C61 C62 1.331(16) .
C63 C65 1.469(15) .
C66 C67 1.477(18) .
C67 C68 1.523(19) .
C68 C69 1.506(19) .
N15 C73 1.325(14) .
N15 C71 1.393(15) .
N15 C74 1.452(14) .
N16 C73 1.346(14) .
N16 C72 1.375(15) .
N16 C76 1.439(14) .
C71 C72 1.309(16) .
C73 C75 1.475(14) .
C76 C77 1.492(18) .
C77 C78 1.506(18) .
C78 C79 1.512(19) .
N7 C33 1.326(14) .
N7 C31 1.377(14) .
N7 C34 1.477(14) .
N8 C33 1.322(14) .
N8 C32 1.362(14) .
N8 C36 1.461(14) .
C31 C32 1.347(15) .
C33 C35 1.474(14) .
C36 C37 1.545(17) .
C37 C38 1.530(18) .
C38 C39 1.520(18) .
N9 C43 1.307(13) .
N9 C41 1.395(14) .
N9 C44 1.472(13) .
N10 C43 1.325(13) .
N10 C42 1.372(14) .
N10 C46 1.456(13) .
C41 C42 1.360(15) .
C43 C45 1.484(14) .
C46 C47 1.580(17) .
C47 C48 1.533(17) .
C48 C49 1.551(18) .
N11 C51 1.358(14) .
N11 C53 1.368(13) .
N11 C54 1.442(13) .
N12 C53 1.293(13) .
N12 C52 1.406(14) .
N12 C56 1.445(13) .
C51 C52 1.352(15) .
C53 C55 1.452(13) .
C56 C57 1.459(16) .
C57 C58 1.550(17) .
C58 C59 1.564(18) .
