#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/23/4122335.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_4122335
loop_
_publ_author_name
'Protchenko, Andrey V.'
'Dange, Deepak'
'Blake, Matthew P.'
'Schwarz, Andrew D.'
'Jones, Cameron'
'Mountford, Philip'
'Aldridge, Simon'
_publ_section_title
;
 Oxidative Bond Formation and Reductive Bond Cleavage at Main Group Metal
 Centers: Reactivity of Five-Valence-Electron MX2 Radicals.
;
_journal_issue                   31
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10902
_journal_page_last               10905
_journal_paper_doi               10.1021/ja5062467
_journal_volume                  136
_journal_year                    2014
_chemical_formula_moiety         'C156 H213 B6 In19 N12'
_chemical_formula_sum            'C156 H213 B6 In19 N12'
_chemical_formula_weight         4502.95
_chemical_name_systematic
;
In19{B(NArCH)2}}6
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 92.2554(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   18.3798(2)
_cell_length_b                   27.1678(3)
_cell_length_c                   19.4457(2)
_cell_measurement_reflns_used    22408
_cell_measurement_temperature    150
_cell_measurement_theta_max      76
_cell_measurement_theta_min      3
_cell_volume                     9702.47(18)
_computing_cell_refinement       'CrysAlis, (Oxford Diffraction, 2002)'
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlis, (Oxford Diffraction, 2002)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.045
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            19990
_diffrn_reflns_theta_full        73.924
_diffrn_reflns_theta_max         76.210
_diffrn_reflns_theta_min         3.253
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    17.964
_exptl_absorpt_correction_T_max  0.41
_exptl_absorpt_correction_T_min  0.29
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis, (Oxford Diffraction, 2002)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             4388
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_platon_squeeze_details
;
The discrete Fourier transform of the void region were treated as 
contributions to the A and B parts of the calculated structure factors.

PLATON
PLATON, A Multipurpose Crystallographic Tool, A. L. Spek. Utrecht, 
the Netherlands, 1998.; A. Spek, J. Appl. Cryst. (2003), 36, 7-13.

SQUEEZE
A. Spek, J. Appl. Cryst. (2003), 36, 7-13; 
P. van der Sluis & A. L. Spek, Acta Cryst. (1990). A46, 194-201.

MCE
J. Rohlicek & M. Husak, J. Appl. Cryst. (2007), 40, 600-601.

;
_refine_diff_density_max         1.99
_refine_diff_density_min         -2.88
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0735
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     952
_refine_ls_number_reflns         12900
_refine_ls_number_restraints     618
_refine_ls_R_factor_all          0.0955
_refine_ls_R_factor_gt           0.0709
_refine_ls_shift/su_max          0.0020291
_refine_ls_shift/su_mean         0.0000686
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 31.2 28.7 28.3 12.5 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1042
_refine_ls_wR_factor_gt          0.0881
_refine_ls_wR_factor_ref         0.0853
_reflns_limit_h_max              22
_reflns_limit_h_min              -22
_reflns_limit_k_max              33
_reflns_limit_k_min              0
_reflns_limit_l_max              24
_reflns_limit_l_min              0
_reflns_number_gt                14057
_reflns_number_total             19990
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   3.07
_oxford_diffrn_Wilson_scale      3.28
_oxford_refine_ls_r_factor_ref   0.0663
_oxford_refine_ls_scale          0.8220(17)
_oxford_reflns_number_all        19910
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_cod_data_source_file            ja5062467_si_005.cif
_cod_data_source_block           MPB156
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Other' changed to 'other'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/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 

 Adding full bibliography for 4122328--4122335.cif.
;
_cod_original_sg_symbol_Hall     '-P 2yn '
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_database_code               4122335
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,-y+1/2,z+1/2
-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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_disorder_assembly
_atom_site_disorder_group
In1 In 0.18145(3) 0.50005(2) 0.63573(3) 0.0424 1.0000 Uani . . . .
In2 In 0.02691(3) 0.50329(2) 0.66182(3) 0.0389 1.0000 Uani . . . .
In3 In 0.10286(3) 0.58298(2) 0.56643(3) 0.0407 1.0000 Uani . . . .
In4 In 0.17265(3) 0.49634(2) 0.48050(3) 0.0415 1.0000 Uani . . . .
In5 In 0.09793(3) 0.41686(2) 0.57386(3) 0.0417 1.0000 Uani . . . .
In6 In -0.06957(4) 0.58832(2) 0.59010(3) 0.0460 1.0000 Uani . . . .
In7 In 0.00707(4) 0.653600(19) 0.48997(3) 0.0517 1.0000 Uani . . . .
In8 In 0.07703(4) 0.58191(2) 0.40086(3) 0.0465 1.0000 Uani . . . .
In9 In 0.13484(3) 0.49266(2) 0.33177(3) 0.0464 1.0000 Uani . . . .
In10 In 0.0000 0.5000 0.5000 0.0280 1.0000 Uani S . . .
B1 B 0.2897(5) 0.5045(3) 0.6950(5) 0.0412 1.0000 Uani . . . .
B2 B 0.1901(5) 0.4947(4) 0.2308(4) 0.0436 1.0000 Uani . . . .
B3 B 0.0044(6) 0.7356(3) 0.4964(5) 0.0418 1.0000 Uani . . . .
N1 N 0.3063(4) 0.5026(3) 0.7678(3) 0.0461 1.0000 Uani . U . .
N2 N 0.3581(4) 0.5071(3) 0.6636(4) 0.0520 1.0000 Uani . . . .
N3 N 0.2072(5) 0.5364(3) 0.1886(4) 0.0522 1.0000 Uani . U . .
N4 N 0.2112(4) 0.4533(3) 0.1888(4) 0.0493 1.0000 Uani . U . .
N5 N 0.0542(4) 0.7682(2) 0.5316(3) 0.0438 1.0000 Uani . U . .
N6 N -0.0514(4) 0.7690(2) 0.4691(4) 0.0458 1.0000 Uani . U . .
C1 C 0.3812(5) 0.5062(4) 0.7780(5) 0.0568 1.0000 Uani . . . .
C2 C 0.4119(5) 0.5085(4) 0.7163(5) 0.0629 1.0000 Uani . . . .
C3 C 0.2600(4) 0.4959(3) 0.8246(4) 0.0432 1.0000 Uani D U . .
C4 C 0.2383(6) 0.4484(3) 0.8407(4) 0.0578 1.0000 Uani D U . .
C5 C 0.1934(6) 0.4402(4) 0.8956(5) 0.0654 1.0000 Uani D U . .
C6 C 0.1737(7) 0.4800(3) 0.9341(5) 0.0703 1.0000 Uani D U . .
C7 C 0.1942(6) 0.5277(4) 0.9191(5) 0.0657 1.0000 Uani D U . .
C8 C 0.2381(5) 0.5359(3) 0.8634(4) 0.0555 1.0000 Uani D U . .
C9 C 0.2632(6) 0.4039(3) 0.7990(6) 0.0727 1.0000 Uani D U . .
C10 C 0.2013(7) 0.3686(4) 0.7792(7) 0.0840 1.0000 Uani D U . .
C11 C 0.3235(7) 0.3763(5) 0.8401(8) 0.0925 1.0000 Uani D U . .
C12 C 0.2630(6) 0.5885(3) 0.8491(5) 0.0659 1.0000 Uani D U . .
C13 C 0.2067(14) 0.6117(9) 0.7991(12) 0.0680 0.5000 Uani D U . 1
C14 C 0.2716(15) 0.6180(9) 0.9165(10) 0.0697 0.5000 Uani D U . 1
C15 C 0.3749(5) 0.5016(3) 0.5924(4) 0.0524 1.0000 Uani D U . .
C16 C 0.3743(6) 0.5419(3) 0.5494(4) 0.0641 1.0000 Uani D U . .
C17 C 0.3903(7) 0.5344(4) 0.4816(4) 0.0704 1.0000 Uani D U . .
C18 C 0.4088(7) 0.4890(3) 0.4569(5) 0.0733 1.0000 Uani D U . .
C19 C 0.4069(7) 0.4498(4) 0.5015(4) 0.0706 1.0000 Uani D U . .
C20 C 0.3904(6) 0.4551(3) 0.5695(4) 0.0615 1.0000 Uani D U . .
C21 C 0.3507(6) 0.5925(3) 0.5736(6) 0.0755 1.0000 Uani D U . .
C22 C 0.3146(8) 0.6243(5) 0.5173(7) 0.0864 1.0000 Uani D U . .
C23 C 0.4182(7) 0.6178(5) 0.6041(7) 0.0915 1.0000 Uani D U . .
C24 C 0.3929(6) 0.4109(4) 0.6188(6) 0.0802 1.0000 Uani D U . .
C25 C 0.3297(14) 0.3752(11) 0.6066(15) 0.0803 0.5000 Uani D U 1 1
C26 C 0.4625(12) 0.3812(10) 0.6086(17) 0.0872 0.5000 Uani D U 1 1
C27 C 0.2379(6) 0.5201(4) 0.1277(5) 0.0562 1.0000 Uani . U . .
C28 C 0.2387(6) 0.4702(4) 0.1289(5) 0.0591 1.0000 Uani . U . .
C29 C 0.1949(5) 0.5873(4) 0.2023(5) 0.0641 1.0000 Uani D U . .
C30 C 0.2518(6) 0.6153(3) 0.2287(6) 0.0791 1.0000 Uani D U . .
C31 C 0.2427(7) 0.6644(4) 0.2435(6) 0.0870 1.0000 Uani D U . .
C32 C 0.1743(6) 0.6842(5) 0.2338(7) 0.0897 1.0000 Uani D U . .
C33 C 0.1180(7) 0.6548(3) 0.2094(6) 0.0851 1.0000 Uani D U . .
C34 C 0.1258(5) 0.6061(3) 0.1920(6) 0.0753 1.0000 Uani D U . .
C35 C 0.3307(9) 0.5988(12) 0.2500(12) 0.0886 0.4000 Uani D U 2 1
C36 C 0.333(2) 0.6006(16) 0.3307(13) 0.1002 0.4000 Uani D U 2 1
C37 C 0.3894(19) 0.6131(15) 0.1970(15) 0.0899 0.4000 Uani D U 2 1
C38 C 0.0639(6) 0.5739(5) 0.1643(6) 0.0839 1.0000 Uani D U . .
C39 C -0.0097(7) 0.5939(6) 0.1839(8) 0.0960 1.0000 Uani D U . .
C40 C 0.0669(9) 0.5681(6) 0.0870(6) 0.0991 1.0000 Uani D U . .
C41 C 0.1985(4) 0.4018(3) 0.2010(4) 0.0495 1.0000 Uani D U . .
C42 C 0.1341(5) 0.3813(3) 0.1753(5) 0.0555 1.0000 Uani D U . .
C43 C 0.1211(6) 0.3315(3) 0.1859(5) 0.0614 1.0000 Uani D U . .
C44 C 0.1711(6) 0.3034(4) 0.2237(5) 0.0710 1.0000 Uani D U . .
C45 C 0.2344(6) 0.3246(3) 0.2504(5) 0.0739 1.0000 Uani D U . .
C46 C 0.2499(5) 0.3737(3) 0.2379(5) 0.0654 1.0000 Uani D U . .
C47 C 0.0791(5) 0.4102(4) 0.1293(5) 0.0698 1.0000 Uani D U . .
C48 C 0.0020(6) 0.4095(5) 0.1574(6) 0.0754 1.0000 Uani D U . .
C49 C 0.0780(8) 0.3920(5) 0.0545(5) 0.0864 1.0000 Uani D U . .
C50 C 0.3219(6) 0.3957(5) 0.2624(6) 0.0903 1.0000 Uani D U . .
C51 C 0.336(2) 0.3901(14) 0.3384(8) 0.0982 0.5000 Uani D U 3 1
C52 C 0.3798(15) 0.3737(13) 0.2194(15) 0.0986 0.5000 Uani D U 3 1
C53 C 0.0321(6) 0.8167(3) 0.5239(5) 0.0510 1.0000 Uani . U . .
C54 C -0.0318(6) 0.8181(3) 0.4867(5) 0.0532 1.0000 Uani . U . .
C55 C 0.1227(4) 0.7563(3) 0.5661(3) 0.0381 1.0000 Uani D U . .
C56 C 0.1874(4) 0.7646(4) 0.5323(4) 0.0574 1.0000 Uani D U . .
C57 C 0.2528(5) 0.7546(4) 0.5679(4) 0.0629 1.0000 Uani D U . .
C58 C 0.2541(5) 0.7354(4) 0.6337(4) 0.0627 1.0000 Uani D U . .
C59 C 0.1893(4) 0.7255(4) 0.6653(5) 0.0575 1.0000 Uani D U . .
C60 C 0.1222(5) 0.7365(3) 0.6325(4) 0.0466 1.0000 Uani D U . .
C61 C 0.1882(7) 0.7833(4) 0.4592(4) 0.0743 1.0000 Uani D U . .
C62 C 0.2085(9) 0.7422(5) 0.4118(5) 0.0898 1.0000 Uani D U . .
C63 C 0.2374(8) 0.8274(4) 0.4518(6) 0.0834 1.0000 Uani D U . .
C64 C 0.0514(6) 0.7283(4) 0.6694(5) 0.0547 1.0000 Uani . . . .
C65 C 0.0562(7) 0.6858(5) 0.7202(5) 0.0744 1.0000 Uani . . . .
C66 C 0.0301(8) 0.7738(4) 0.7041(7) 0.0807 1.0000 Uani . . . .
C67 C -0.1164(5) 0.7589(3) 0.4293(3) 0.0517 1.0000 Uani D U . .
C68 C -0.1772(4) 0.7447(4) 0.4635(4) 0.0655 1.0000 Uani D U . .
C69 C -0.2417(5) 0.7376(4) 0.4261(4) 0.0690 1.0000 Uani D U . .
C70 C -0.2457(5) 0.7424(4) 0.3557(4) 0.0640 1.0000 Uani D U . .
C71 C -0.1828(4) 0.7532(4) 0.3227(5) 0.0655 1.0000 Uani D U . .
C72 C -0.1185(5) 0.7631(4) 0.3588(4) 0.0667 1.0000 Uani D U . .
C73 C -0.1745(8) 0.7333(5) 0.5394(5) 0.0924 1.0000 Uani D U . .
C74 C -0.2231(9) 0.6926(5) 0.5627(8) 0.1007 1.0000 Uani D U . .
C75 C -0.1957(10) 0.7809(6) 0.5713(9) 0.1175 1.0000 Uani D U . .
C76 C -0.0509(6) 0.7804(4) 0.3210(6) 0.0924 1.0000 Uani D U . .
C77 C -0.0219(9) 0.7381(6) 0.2778(8) 0.1090 1.0000 Uani D U . .
C78 C -0.0652(9) 0.8257(5) 0.2763(7) 0.1034 1.0000 Uani D U . .
C131 C 0.1988(12) 0.6211(8) 0.8249(14) 0.0690 0.5000 Uani D U . 2
C141 C 0.3064(15) 0.6128(9) 0.9087(12) 0.0763 0.5000 Uani D U . 2
C251 C 0.3435(16) 0.3730(11) 0.5821(15) 0.0854 0.5000 Uani D U 1 2
C261 C 0.4708(9) 0.3959(11) 0.6393(17) 0.0860 0.5000 Uani D U 1 2
C351 C 0.3302(13) 0.5873(8) 0.2303(9) 0.0834 0.6000 Uani D U 2 2
C361 C 0.3449(14) 0.5687(8) 0.3057(9) 0.0844 0.6000 Uani D U 2 2
C371 C 0.3888(14) 0.6285(9) 0.2239(13) 0.0887 0.6000 Uani D U 2 2
C511 C 0.3587(16) 0.3739(12) 0.3257(10) 0.0876 0.5000 Uani D U 3 2
C521 C 0.3803(14) 0.3995(13) 0.2106(14) 0.0954 0.5000 Uani D U 3 2
H11 H 0.4059 0.5068 0.8206 0.0689 1.0000 Uiso R . . .
H21 H 0.4615 0.5107 0.7099 0.0758 1.0000 Uiso R . . .
H51 H 0.1774 0.4087 0.9065 0.0790 1.0000 Uiso R . . .
H61 H 0.1450 0.4747 0.9718 0.0840 1.0000 Uiso R . . .
H71 H 0.1788 0.5537 0.9457 0.0780 1.0000 Uiso R . . .
H91 H 0.2833 0.4161 0.7563 0.0881 1.0000 Uiso R . . .
H101 H 0.1862 0.3519 0.8197 0.1269 1.0000 Uiso R . . .
H102 H 0.2185 0.3452 0.7469 0.1270 1.0000 Uiso R . . .
H103 H 0.1617 0.3871 0.7589 0.1269 1.0000 Uiso R . . .
H111 H 0.3412 0.3498 0.8125 0.1400 1.0000 Uiso R . . .
H112 H 0.3036 0.3633 0.8817 0.1400 1.0000 Uiso R . . .
H113 H 0.3629 0.3984 0.8521 0.1400 1.0000 Uiso R . . .
H121 H 0.2956 0.5866 0.8105 0.0789 0.5000 Uiso R . . .
H131 H 0.2229 0.6438 0.7865 0.1020 0.5000 Uiso R . . 1
H132 H 0.1607 0.6141 0.8204 0.1020 0.5000 Uiso R . . 1
H133 H 0.2018 0.5916 0.7586 0.1020 0.5000 Uiso R . . 1
H141 H 0.2919 0.6498 0.9073 0.1040 0.5000 Uiso R . . 1
H142 H 0.3036 0.6005 0.9483 0.1040 0.5000 Uiso R . . 1
H143 H 0.2249 0.6221 0.9365 0.1040 0.5000 Uiso R . . 1
H171 H 0.3889 0.5610 0.4516 0.0880 1.0000 Uiso R . . .
H181 H 0.4227 0.4849 0.4116 0.0930 1.0000 Uiso R . . .
H191 H 0.4172 0.4185 0.4850 0.0890 1.0000 Uiso R . . .
H211 H 0.3163 0.5881 0.6105 0.0912 1.0000 Uiso R . . .
H221 H 0.3062 0.6567 0.5356 0.1300 1.0000 Uiso R . . .
H222 H 0.3457 0.6267 0.4787 0.1299 1.0000 Uiso R . . .
H223 H 0.2688 0.6099 0.5021 0.1301 1.0000 Uiso R . . .
H231 H 0.4063 0.6509 0.6164 0.1370 1.0000 Uiso R . . .
H232 H 0.4359 0.6004 0.6444 0.1369 1.0000 Uiso R . . .
H233 H 0.4561 0.6186 0.5715 0.1370 1.0000 Uiso R . . .
H241 H 0.3798 0.4218 0.6648 0.0960 0.5000 Uiso R . . .
H251 H 0.3360 0.3475 0.6370 0.1210 0.5000 Uiso R . 1 1
H252 H 0.2849 0.3919 0.6156 0.1210 0.5000 Uiso R . 1 1
H253 H 0.3287 0.3643 0.5594 0.1210 0.5000 Uiso R . 1 1
H261 H 0.4641 0.3542 0.6406 0.1310 0.5000 Uiso R . 1 1
H262 H 0.5045 0.4017 0.6167 0.1310 0.5000 Uiso R . 1 1
H263 H 0.4626 0.3685 0.5623 0.1310 0.5000 Uiso R . 1 1
H271 H 0.2546 0.5400 0.0929 0.0669 1.0000 Uiso R . . .
H281 H 0.2550 0.4505 0.0939 0.0710 1.0000 Uiso R . . .
H311 H 0.2817 0.6835 0.2593 0.1162 1.0000 Uiso R . . .
H321 H 0.1661 0.7172 0.2441 0.1191 1.0000 Uiso R . . .
H331 H 0.0718 0.6687 0.2040 0.1091 1.0000 Uiso R . . .
H351 H 0.3285 0.5632 0.2420 0.1150 0.4000 Uiso R . 2 1
H361 H 0.3751 0.5774 0.3465 0.1610 0.4000 Uiso R . 2 1
H362 H 0.3449 0.6366 0.3433 0.1609 0.4000 Uiso R . 2 1
H363 H 0.2846 0.5895 0.3495 0.1610 0.4000 Uiso R . 2 1
H371 H 0.4397 0.6004 0.2156 0.1440 0.4000 Uiso R . 2 1
H372 H 0.3878 0.6511 0.1946 0.1440 0.4000 Uiso R . 2 1
H373 H 0.3744 0.5972 0.1502 0.1440 0.4000 Uiso R . 2 1
H381 H 0.0703 0.5411 0.1849 0.0930 1.0000 Uiso R . . .
H391 H -0.0198 0.6239 0.1591 0.1600 1.0000 Uiso R . . .
H392 H -0.0468 0.5703 0.1718 0.1599 1.0000 Uiso R . . .
H393 H -0.0094 0.6005 0.2323 0.1600 1.0000 Uiso R . . .
H401 H 0.0223 0.5537 0.0690 0.1660 1.0000 Uiso R . . .
H402 H 0.0734 0.5999 0.0662 0.1659 1.0000 Uiso R . . .
H403 H 0.1069 0.5471 0.0762 0.1660 1.0000 Uiso R . . .
H431 H 0.0786 0.3167 0.1677 0.0732 1.0000 Uiso R . . .
H441 H 0.1623 0.2700 0.2316 0.0840 1.0000 Uiso R . . .
H451 H 0.2671 0.3060 0.2777 0.0881 1.0000 Uiso R . . .
H471 H 0.0953 0.4444 0.1286 0.0840 1.0000 Uiso R . . .
H481 H -0.0289 0.4321 0.1311 0.1140 1.0000 Uiso R . . .
H482 H 0.0046 0.4195 0.2050 0.1141 1.0000 Uiso R . . .
H483 H -0.0174 0.3766 0.1540 0.1139 1.0000 Uiso R . . .
H491 H 0.1267 0.3920 0.0383 0.1301 1.0000 Uiso R . . .
H492 H 0.0479 0.4136 0.0263 0.1300 1.0000 Uiso R . . .
H493 H 0.0585 0.3590 0.0526 0.1299 1.0000 Uiso R . . .
H501 H 0.3155 0.4315 0.2632 0.1099 0.5000 Uiso R . . .
H511 H 0.3834 0.4044 0.3491 0.1500 0.5000 Uiso R . 3 1
H512 H 0.2997 0.4075 0.3626 0.1499 0.5000 Uiso R . 3 1
H513 H 0.3369 0.3561 0.3524 0.1500 0.5000 Uiso R . 3 1
H521 H 0.4278 0.3876 0.2400 0.1490 0.5000 Uiso R . 3 1
H522 H 0.3787 0.3360 0.2226 0.1489 0.5000 Uiso R . 3 1
H523 H 0.3703 0.3857 0.1698 0.1490 0.5000 Uiso R . 3 1
H531 H 0.0570 0.8438 0.5423 0.0621 1.0000 Uiso R . . .
H541 H -0.0585 0.8462 0.4750 0.0639 1.0000 Uiso R . . .
H571 H 0.2967 0.7604 0.5470 0.0791 1.0000 Uiso R . . .
H581 H 0.2985 0.7288 0.6572 0.0771 1.0000 Uiso R . . .
H591 H 0.1909 0.7114 0.7092 0.0718 1.0000 Uiso R . . .
H611 H 0.1389 0.7939 0.4457 0.0910 1.0000 Uiso R . . .
H621 H 0.1975 0.7517 0.3649 0.1372 1.0000 Uiso R . . .
H622 H 0.2597 0.7355 0.4180 0.1370 1.0000 Uiso R . . .
H623 H 0.1813 0.7131 0.4228 0.1368 1.0000 Uiso R . . .
H631 H 0.2375 0.8373 0.4040 0.1270 1.0000 Uiso R . . .
H632 H 0.2200 0.8543 0.4793 0.1270 1.0000 Uiso R . . .
H633 H 0.2861 0.8189 0.4676 0.1270 1.0000 Uiso R . . .
H641 H 0.0131 0.7205 0.6346 0.0649 1.0000 Uiso R . . .
H651 H 0.0081 0.6751 0.7304 0.1111 1.0000 Uiso R . . .
H652 H 0.0813 0.6963 0.7623 0.1110 1.0000 Uiso R . . .
H653 H 0.0825 0.6588 0.7011 0.1111 1.0000 Uiso R . . .
H661 H -0.0137 0.7676 0.7278 0.1220 1.0000 Uiso R . . .
H662 H 0.0682 0.7836 0.7367 0.1220 1.0000 Uiso R . . .
H663 H 0.0221 0.7995 0.6704 0.1219 1.0000 Uiso R . . .
H691 H -0.2839 0.7293 0.4492 0.0892 1.0000 Uiso R . . .
H701 H -0.2894 0.7383 0.3310 0.0750 1.0000 Uiso R . . .
H711 H -0.1837 0.7540 0.2749 0.0789 1.0000 Uiso R . . .
H731 H -0.1240 0.7251 0.5540 0.1130 1.0000 Uiso R . . .
H741 H -0.2135 0.6867 0.6110 0.1530 1.0000 Uiso R . . .
H742 H -0.2735 0.7018 0.5547 0.1530 1.0000 Uiso R . . .
H743 H -0.2131 0.6631 0.5371 0.1530 1.0000 Uiso R . . .
H751 H -0.2195 0.7737 0.6134 0.1790 1.0000 Uiso R . . .
H752 H -0.1527 0.8001 0.5811 0.1790 1.0000 Uiso R . . .
H753 H -0.2284 0.7989 0.5407 0.1789 1.0000 Uiso R . . .
H761 H -0.0131 0.7891 0.3556 0.1190 1.0000 Uiso R . . .
H771 H 0.0304 0.7395 0.2797 0.1971 1.0000 Uiso R . . .
H772 H -0.0399 0.7419 0.2308 0.1970 1.0000 Uiso R . . .
H773 H -0.0377 0.7068 0.2953 0.1970 1.0000 Uiso R . . .
H781 H -0.0226 0.8325 0.2502 0.1791 1.0000 Uiso R . . .
H782 H -0.0757 0.8535 0.3052 0.1789 1.0000 Uiso R . . .
H783 H -0.1064 0.8193 0.2452 0.1791 1.0000 Uiso R . . .
H1311 H 0.2122 0.6551 0.8289 0.1040 0.5000 Uiso R . . 2
H1312 H 0.1858 0.6138 0.7778 0.1040 0.5000 Uiso R . . 2
H1313 H 0.1580 0.6148 0.8528 0.1040 0.5000 Uiso R . . 2
H1411 H 0.3571 0.6049 0.9044 0.1140 0.5000 Uiso R . . 2
H1412 H 0.2900 0.6006 0.9518 0.1140 0.5000 Uiso R . . 2
H1413 H 0.3001 0.6479 0.9066 0.1141 0.5000 Uiso R . . 2
H2511 H 0.3461 0.3426 0.6073 0.1280 0.5000 Uiso R . 1 2
H2512 H 0.2941 0.3849 0.5799 0.1280 0.5000 Uiso R . 1 2
H2513 H 0.3595 0.3678 0.5362 0.1280 0.5000 Uiso R . 1 2
H2611 H 0.4718 0.3809 0.6840 0.1290 0.5000 Uiso R . 1 2
H2612 H 0.5011 0.4248 0.6406 0.1290 0.5000 Uiso R . 1 2
H2613 H 0.4884 0.3729 0.6062 0.1290 0.5000 Uiso R . 1 2
H3511 H 0.3333 0.5612 0.1958 0.1099 0.6000 Uiso R . 2 2
H3611 H 0.3798 0.5423 0.3050 0.1410 0.6000 Uiso R . 2 2
H3612 H 0.3643 0.5947 0.3344 0.1411 0.6000 Uiso R . 2 2
H3613 H 0.3003 0.5566 0.3241 0.1410 0.6000 Uiso R . 2 2
H3711 H 0.4341 0.6153 0.2456 0.1540 0.6000 Uiso R . 2 2
H3712 H 0.3736 0.6587 0.2476 0.1540 0.6000 Uiso R . 2 2
H3713 H 0.3952 0.6350 0.1746 0.1539 0.6000 Uiso R . 2 2
H5111 H 0.3289 0.3790 0.3646 0.1340 0.5000 Uiso R . 3 2
H5112 H 0.4044 0.3903 0.3334 0.1340 0.5000 Uiso R . 3 2
H5113 H 0.3670 0.3392 0.3202 0.1340 0.5000 Uiso R . 3 2
H5211 H 0.4168 0.4221 0.2278 0.1500 0.5000 Uiso R . 3 2
H5212 H 0.3587 0.4119 0.1683 0.1500 0.5000 Uiso R . 3 2
H5213 H 0.4024 0.3682 0.2021 0.1500 0.5000 Uiso R . 3 2
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
In 0.0822 5.0449 19.1624 0.5476 18.5596 6.3776 4.2948 25.8499 2.0396 92.8029
4.9391 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
B 0.0090 0.0039 2.0545 23.2185 1.3326 1.0210 1.0979 60.3498 0.7068 0.1403
-0.1932 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
In2 . In1 In3 . 66.12(2) yes
In2 . In1 In5 . 66.39(2) yes
In3 . In1 In5 . 99.18(2) yes
In2 . In1 B1 . 139.1(2) yes
In3 . In1 B1 . 126.4(2) yes
In5 . In1 B1 . 132.8(2) yes
In2 . In1 In4 . 99.29(2) yes
In3 . In1 In4 . 64.259(19) yes
In5 . In1 In4 . 64.003(19) yes
B1 . In1 In4 . 121.5(2) yes
In8 2_566 In2 In9 2_566 57.542(19) yes
In8 2_566 In2 In1 . 118.87(2) yes
In9 2_566 In2 In1 . 172.34(2) yes
In8 2_566 In2 In3 . 122.23(2) yes
In9 2_566 In2 In3 . 117.17(2) yes
In1 . In2 In3 . 57.909(17) yes
In8 2_566 In2 In5 . 61.255(19) yes
In9 2_566 In2 In5 . 118.42(2) yes
In1 . In2 In5 . 57.621(18) yes
In3 . In2 In5 . 89.444(19) yes
In8 2_566 In2 In6 . 92.508(19) yes
In9 2_566 In2 In6 . 56.987(19) yes
In1 . In2 In6 . 118.33(2) yes
In3 . In2 In6 . 60.436(18) yes
In5 . In2 In6 . 121.71(2) yes
In2 . In3 In1 . 55.976(17) yes
In2 . In3 In4 . 89.89(2) yes
In1 . In3 In4 . 58.593(17) yes
In2 . In3 In7 . 117.63(3) yes
In1 . In3 In7 . 170.78(3) yes
In4 . In3 In7 . 117.30(2) yes
In2 . In3 In10 . 59.431(14) yes
In1 . In3 In10 . 85.260(17) yes
In4 . In3 In10 . 60.581(14) yes
In7 . In3 In10 . 85.601(18) yes
In6 2_566 In4 In3 . 120.30(2) yes
In6 2_566 In4 In5 . 60.070(17) yes
In3 . In4 In5 . 90.598(19) yes
In6 2_566 In4 In8 . 90.549(19) yes
In3 . In4 In8 . 60.180(17) yes
In5 . In4 In8 . 121.28(2) yes
In6 2_566 In4 In9 . 56.689(18) yes
In3 . In4 In9 . 117.08(2) yes
In5 . In4 In9 . 116.61(2) yes
In8 . In4 In9 . 57.168(19) yes
In6 2_566 In4 In1 . 116.97(2) yes
In3 . In4 In1 . 57.148(17) yes
In5 . In4 In1 . 57.118(17) yes
In8 . In4 In1 . 117.19(2) yes
In9 . In4 In1 . 169.45(3) yes
In2 . In5 In4 . 90.07(2) yes
In2 . In5 In1 . 55.992(17) yes
In4 . In5 In1 . 58.879(17) yes
In2 . In5 In7 2_566 115.12(2) yes
In4 . In5 In7 2_566 119.42(2) yes
In1 . In5 In7 2_566 169.81(3) yes
In2 . In5 In10 . 59.259(14) yes
In4 . In5 In10 . 60.639(15) yes
In1 . In5 In10 . 85.230(18) yes
In7 2_566 In5 In10 . 85.530(18) yes
In4 2_566 In6 In2 . 88.68(2) yes
In4 2_566 In6 In9 2_566 56.529(18) yes
In2 . In6 In9 2_566 57.820(18) yes
In4 2_566 In6 In7 . 114.96(2) yes
In2 . In6 In7 . 116.12(3) yes
In9 2_566 In6 In7 . 167.69(3) yes
In4 2_566 In6 In10 . 59.120(14) yes
In2 . In6 In10 . 58.707(14) yes
In9 2_566 In6 In10 . 84.501(18) yes
In7 . In6 In10 . 83.29(2) yes
In6 . In7 In3 . 65.15(2) yes
In6 . In7 In5 2_566 65.01(2) yes
In3 . In7 In5 2_566 99.01(2) yes
In6 . In7 In8 . 102.53(2) yes
In3 . In7 In8 . 66.52(2) yes
In5 2_566 In7 In8 . 67.46(2) yes
In6 . In7 B3 . 122.5(3) yes
In3 . In7 B3 . 129.2(3) yes
In5 2_566 In7 B3 . 130.9(3) yes
In8 . In7 B3 . 134.9(3) yes
In4 . In8 In2 2_566 88.16(2) yes
In4 . In8 In7 . 115.60(2) yes
In2 2_566 In8 In7 . 115.74(3) yes
In4 . In8 In9 . 56.052(18) yes
In2 2_566 In8 In9 . 57.388(18) yes
In7 . In8 In9 . 167.24(3) yes
In4 . In8 In10 . 58.563(14) yes
In2 2_566 In8 In10 . 58.200(14) yes
In7 . In8 In10 . 83.95(2) yes
In9 . In8 In10 . 83.326(18) yes
In8 . In9 In2 2_566 65.07(2) yes
In8 . In9 In6 2_566 102.37(2) yes
In2 2_566 In9 In6 2_566 65.19(2) yes
In8 . In9 In4 . 66.78(2) yes
In2 2_566 In9 In4 . 98.89(2) yes
In6 2_566 In9 In4 . 66.782(19) yes
In8 . In9 B2 . 123.7(3) yes
In2 2_566 In9 B2 . 121.4(2) yes
In6 2_566 In9 B2 . 132.4(3) yes
In4 . In9 B2 . 139.4(2) yes
In8 2_566 In10 In8 . 179.997 yes
In8 2_566 In10 In6 . 89.772(16) yes
In8 . In10 In6 . 90.228(16) yes
In8 2_566 In10 In6 2_566 90.228(16) yes
In8 . In10 In6 2_566 89.772(16) yes
In6 . In10 In6 2_566 179.996 yes
In8 2_566 In10 In5 2_566 119.507(16) yes
In8 . In10 In5 2_566 60.493(16) yes
In6 . In10 In5 2_566 59.693(14) yes
In6 2_566 In10 In5 2_566 120.307(14) yes
In8 2_566 In10 In5 . 60.493(16) yes
In8 . In10 In5 . 119.507(16) yes
In6 . In10 In5 . 120.307(14) yes
In6 2_566 In10 In5 . 59.693(14) yes
In5 2_566 In10 In5 . 179.996 yes
In8 2_566 In10 In3 . 120.142(14) yes
In8 . In10 In3 . 59.858(14) yes
In6 . In10 In3 . 60.009(16) yes
In6 2_566 In10 In3 . 119.991(16) yes
In5 2_566 In10 In3 . 89.818(13) yes
In8 2_566 In10 In3 2_566 59.858(14) yes
In8 . In10 In3 2_566 120.142(14) yes
In6 . In10 In3 2_566 119.991(16) yes
In6 2_566 In10 In3 2_566 60.009(16) yes
In5 2_566 In10 In3 2_566 90.182(13) yes
In5 . In10 In3 . 90.182(13) yes
In5 . In10 In3 2_566 89.818(13) yes
In3 . In10 In3 2_566 179.996 yes
In1 . B1 N1 . 130.4(6) yes
In1 . B1 N2 . 124.0(6) yes
N1 . B1 N2 . 105.5(7) yes
In9 . B2 N3 . 129.2(7) yes
In9 . B2 N4 . 127.9(7) yes
N3 . B2 N4 . 102.7(7) yes
In7 . B3 N5 . 129.0(6) yes
In7 . B3 N6 . 128.2(6) yes
N5 . B3 N6 . 102.7(6) yes
B1 . N1 C1 . 108.1(7) yes
B1 . N1 C3 . 130.9(7) yes
C1 . N1 C3 . 120.9(7) yes
B1 . N2 C2 . 107.5(7) yes
B1 . N2 C15 . 129.5(7) yes
C2 . N2 C15 . 122.4(8) yes
B2 . N3 C27 . 109.6(8) yes
B2 . N3 C29 . 128.0(8) yes
C27 . N3 C29 . 122.3(8) yes
B2 . N4 C28 . 109.6(8) yes
B2 . N4 C41 . 127.6(7) yes
C28 . N4 C41 . 122.4(8) yes
B3 . N5 C53 . 111.0(7) yes
B3 . N5 C55 . 128.2(7) yes
C53 . N5 C55 . 120.7(7) yes
B3 . N6 C54 . 109.2(7) yes
B3 . N6 C67 . 130.1(7) yes
C54 . N6 C67 . 120.7(7) yes
N1 . C1 C2 . 108.9(7) yes
N1 . C1 H11 . 125.3 no
C2 . C1 H11 . 125.8 no
N2 . C2 C1 . 110.0(8) yes
N2 . C2 H21 . 125.1 no
C1 . C2 H21 . 124.9 no
N1 . C3 C4 . 118.4(7) yes
N1 . C3 C8 . 120.9(7) yes
C4 . C3 C8 . 120.8(7) yes
C3 . C4 C5 . 120.2(8) yes
C3 . C4 C9 . 121.2(8) yes
C5 . C4 C9 . 118.5(8) yes
C4 . C5 C6 . 118.1(9) yes
C4 . C5 H51 . 121.4 no
C6 . C5 H51 . 120.5 no
C5 . C6 C7 . 122.9(10) yes
C5 . C6 H61 . 118.5 no
C7 . C6 H61 . 118.6 no
C6 . C7 C8 . 119.0(9) yes
C6 . C7 H71 . 120.5 no
C8 . C7 H71 . 120.5 no
C7 . C8 C3 . 119.0(8) yes
C7 . C8 C12 . 118.6(8) yes
C3 . C8 C12 . 122.4(8) yes
C4 . C9 C10 . 113.2(9) yes
C4 . C9 C11 . 109.5(9) yes
C10 . C9 C11 . 109.8(9) yes
C4 . C9 H91 . 108.2 no
C10 . C9 H91 . 107.5 no
C11 . C9 H91 . 108.5 no
C9 . C10 H101 . 109.1 no
C9 . C10 H102 . 108.8 no
H101 . C10 H102 . 109.9 no
C9 . C10 H103 . 108.8 no
H101 . C10 H103 . 110.3 no
H102 . C10 H103 . 110.0 no
C9 . C11 H111 . 109.2 no
C9 . C11 H112 . 108.9 no
H111 . C11 H112 . 109.8 no
C9 . C11 H113 . 109.9 no
H111 . C11 H113 . 109.6 no
H112 . C11 H113 . 109.3 no
C8 . C12 C131 . 111.3(12) yes
C8 . C12 C141 . 114.6(13) yes
C131 . C12 C141 . 110.8(15) yes
C8 . C12 H121 . 106.7 no
C131 . C12 H121 . 106.4 no
C141 . C12 H121 . 106.5 no
C12 . C13 H131 . 109.2 no
C12 . C13 H132 . 110.0 no
H131 . C13 H132 . 109.5 no
C12 . C13 H133 . 109.2 no
H131 . C13 H133 . 109.3 no
H132 . C13 H133 . 109.6 no
C12 . C14 H141 . 109.7 no
C12 . C14 H142 . 109.2 no
H141 . C14 H142 . 109.4 no
C12 . C14 H143 . 109.8 no
H141 . C14 H143 . 109.4 no
H142 . C14 H143 . 109.2 no
N2 . C15 C16 . 120.4(7) yes
N2 . C15 C20 . 117.5(7) yes
C16 . C15 C20 . 122.1(8) yes
C15 . C16 C17 . 117.9(8) yes
C15 . C16 C21 . 121.8(7) yes
C17 . C16 C21 . 120.2(8) yes
C16 . C17 C18 . 122.2(9) yes
C16 . C17 H171 . 119.0 no
C18 . C17 H171 . 118.8 no
C17 . C18 C19 . 117.6(10) yes
C17 . C18 H181 . 121.2 no
C19 . C18 H181 . 121.2 no
C18 . C19 C20 . 122.5(10) yes
C18 . C19 H191 . 118.6 no
C20 . C19 H191 . 118.9 no
C19 . C20 C15 . 117.7(8) yes
C19 . C20 C24 . 121.0(8) yes
C15 . C20 C24 . 121.2(8) yes
C16 . C21 C22 . 114.3(9) yes
C16 . C21 C23 . 106.9(9) yes
C22 . C21 C23 . 110.5(10) yes
C16 . C21 H211 . 108.3 no
C22 . C21 H211 . 108.6 no
C23 . C21 H211 . 108.0 no
C21 . C22 H221 . 108.9 no
C21 . C22 H222 . 109.9 no
H221 . C22 H222 . 109.6 no
C21 . C22 H223 . 109.8 no
H221 . C22 H223 . 109.6 no
H222 . C22 H223 . 109.0 no
C21 . C23 H231 . 109.3 no
C21 . C23 H232 . 109.9 no
H231 . C23 H232 . 109.3 no
C21 . C23 H233 . 110.8 no
H231 . C23 H233 . 108.8 no
H232 . C23 H233 . 108.7 no
C20 . C24 C25 . 113.3(15) yes
C20 . C24 C26 . 109.6(14) yes
C25 . C24 C26 . 106.3(20) yes
C20 . C24 H241 . 109.3 no
C25 . C24 H241 . 96.9 no
C26 . C24 H241 . 120.9 no
C20 . C24 C251 . 103.4(15) yes
C20 . C24 C261 . 112.2(14) yes
C251 . C24 C261 . 118.4(20) yes
C20 . C24 H241 . 109.3 no
C251 . C24 H241 . 117.7 no
C261 . C24 H241 . 96.0 no
C24 . C25 H251 . 109.3 no
C24 . C25 H252 . 108.9 no
H251 . C25 H252 . 109.9 no
C24 . C25 H253 . 109.2 no
H251 . C25 H253 . 110.0 no
H252 . C25 H253 . 109.5 no
C24 . C26 H261 . 108.7 no
C24 . C26 H262 . 110.0 no
H261 . C26 H262 . 109.5 no
C24 . C26 H263 . 110.0 no
H261 . C26 H263 . 109.3 no
H262 . C26 H263 . 109.3 no
N3 . C27 C28 . 107.8(8) yes
N3 . C27 H271 . 125.9 no
C28 . C27 H271 . 126.3 no
N4 . C28 C27 . 110.3(9) yes
N4 . C28 H281 . 125.0 no
C27 . C28 H281 . 124.7 no
N3 . C29 C30 . 118.7(9) yes
N3 . C29 C34 . 118.9(8) yes
C30 . C29 C34 . 122.3(10) yes
C29 . C30 C31 . 121.1(11) yes
C29 . C30 C35 . 128.9(15) yes
C31 . C30 C35 . 110.0(15) yes
C29 . C30 C31 . 121.1(11) yes
C29 . C30 C351 . 114.2(10) yes
C31 . C30 C351 . 124.3(11) yes
C30 . C31 C32 . 118.0(12) yes
C30 . C31 H311 . 120.9 no
C32 . C31 H311 . 121.1 no
C31 . C32 C33 . 119.3(12) yes
C31 . C32 H321 . 120.3 no
C33 . C32 H321 . 120.4 no
C32 . C33 C34 . 124.0(12) yes
C32 . C33 H331 . 118.3 no
C34 . C33 H331 . 117.7 no
C33 . C34 C29 . 115.1(10) yes
C33 . C34 C38 . 123.9(10) yes
C29 . C34 C38 . 121.0(8) yes
C30 . C35 C36 . 104.4(20) yes
C30 . C35 C37 . 114(2) yes
C36 . C35 C37 . 131(2) yes
C30 . C35 H351 . 102.1 no
C36 . C35 H351 . 100.9 no
C37 . C35 H351 . 99.5 no
C35 . C36 H361 . 105.9 no
C35 . C36 H362 . 105.4 no
H361 . C36 H362 . 111.5 no
C35 . C36 H363 . 110.7 no
H361 . C36 H363 . 111.4 no
H362 . C36 H363 . 111.7 no
C35 . C37 H371 . 108.3 no
C35 . C37 H372 . 104.9 no
H371 . C37 H372 . 111.7 no
C35 . C37 H373 . 107.9 no
H371 . C37 H373 . 111.8 no
H372 . C37 H373 . 111.7 no
C34 . C38 C39 . 111.6(10) yes
C34 . C38 C40 . 110.9(10) yes
C39 . C38 C40 . 110.8(11) yes
C34 . C38 H381 . 107.6 no
C39 . C38 H381 . 108.4 no
C40 . C38 H381 . 107.5 no
C38 . C39 H391 . 109.5 no
C38 . C39 H392 . 109.3 no
H391 . C39 H392 . 108.8 no
C38 . C39 H393 . 110.0 no
H391 . C39 H393 . 109.4 no
H392 . C39 H393 . 109.9 no
C38 . C40 H401 . 109.8 no
C38 . C40 H402 . 109.3 no
H401 . C40 H402 . 109.2 no
C38 . C40 H403 . 109.8 no
H401 . C40 H403 . 109.3 no
H402 . C40 H403 . 109.5 no
N4 . C41 C42 . 118.2(7) yes
N4 . C41 C46 . 120.6(8) yes
C42 . C41 C46 . 121.2(8) yes
C41 . C42 C43 . 119.2(8) yes
C41 . C42 C47 . 122.6(7) yes
C43 . C42 C47 . 118.0(8) yes
C42 . C43 C44 . 120.1(9) yes
C42 . C43 H431 . 120.5 no
C44 . C43 H431 . 119.4 no
C43 . C44 C45 . 120.0(10) yes
C43 . C44 H441 . 120.4 no
C45 . C44 H441 . 119.5 no
C44 . C45 C46 . 120.8(10) yes
C44 . C45 H451 . 120.0 no
C46 . C45 H451 . 119.2 no
C41 . C46 C45 . 118.6(9) yes
C41 . C46 C50 . 120.8(8) yes
C45 . C46 C50 . 120.5(9) yes
C42 . C47 C48 . 112.3(8) yes
C42 . C47 C49 . 111.7(9) yes
C48 . C47 C49 . 110.8(10) yes
C42 . C47 H471 . 107.4 no
C48 . C47 H471 . 107.7 no
C49 . C47 H471 . 106.6 no
C47 . C48 H481 . 109.4 no
C47 . C48 H482 . 109.1 no
H481 . C48 H482 . 109.6 no
C47 . C48 H483 . 109.3 no
H481 . C48 H483 . 110.0 no
H482 . C48 H483 . 109.4 no
C47 . C49 H491 . 109.5 no
C47 . C49 H492 . 109.3 no
H491 . C49 H492 . 109.7 no
C47 . C49 H493 . 109.0 no
H491 . C49 H493 . 109.7 no
H492 . C49 H493 . 109.8 no
C46 . C50 C51 . 113.0(17) yes
C46 . C50 C52 . 107.4(17) yes
C51 . C50 C52 . 113.8(20) yes
C46 . C50 H501 . 107.1 no
C51 . C50 H501 . 95.9 no
C52 . C50 H501 . 119.5 no
C46 . C50 C511 . 117.5(17) yes
C46 . C50 C521 . 117.1(16) yes
C511 . C50 C521 . 105.4(18) yes
C46 . C50 H501 . 107.1 no
C511 . C50 H501 . 115.4 no
C521 . C50 H501 . 91.8 no
C50 . C51 H511 . 107.2 no
C50 . C51 H512 . 109.2 no
H511 . C51 H512 . 109.6 no
C50 . C51 H513 . 112.0 no
H511 . C51 H513 . 109.3 no
H512 . C51 H513 . 109.5 no
C50 . C52 H521 . 104.7 no
C50 . C52 H522 . 110.4 no
H521 . C52 H522 . 111.3 no
C50 . C52 H523 . 107.3 no
H521 . C52 H523 . 111.2 no
H522 . C52 H523 . 111.6 no
N5 . C53 C54 . 109.1(8) yes
N5 . C53 H531 . 125.0 no
C54 . C53 H531 . 126.0 no
N6 . C54 C53 . 108.1(8) yes
N6 . C54 H541 . 125.9 no
C53 . C54 H541 . 126.1 no
N5 . C55 C56 . 119.3(6) yes
N5 . C55 C60 . 118.6(7) yes
C56 . C55 C60 . 122.1(7) yes
C55 . C56 C57 . 118.0(7) yes
C55 . C56 C61 . 122.4(8) yes
C57 . C56 C61 . 119.6(8) yes
C56 . C57 C58 . 121.3(9) yes
C56 . C57 H571 . 119.8 no
C58 . C57 H571 . 118.9 no
C57 . C58 C59 . 119.9(9) yes
C57 . C58 H581 . 120.5 no
C59 . C58 H581 . 119.6 no
C58 . C59 C60 . 121.0(8) yes
C58 . C59 H591 . 119.1 no
C60 . C59 H591 . 119.9 no
C55 . C60 C59 . 117.7(8) yes
C55 . C60 C64 . 121.7(7) yes
C59 . C60 C64 . 120.5(7) yes
C56 . C61 C62 . 109.8(8) yes
C56 . C61 C63 . 112.6(9) yes
C62 . C61 C63 . 111.5(10) yes
C56 . C61 H611 . 108.0 no
C62 . C61 H611 . 107.6 no
C63 . C61 H611 . 107.2 no
C61 . C62 H621 . 109.5 no
C61 . C62 H622 . 109.2 no
H621 . C62 H622 . 109.8 no
C61 . C62 H623 . 109.2 no
H621 . C62 H623 . 109.9 no
H622 . C62 H623 . 109.3 no
C61 . C63 H631 . 109.6 no
C61 . C63 H632 . 109.5 no
H631 . C63 H632 . 109.5 no
C61 . C63 H633 . 109.5 no
H631 . C63 H633 . 109.6 no
H632 . C63 H633 . 109.1 no
C60 . C64 C65 . 112.8(8) yes
C60 . C64 C66 . 109.9(9) yes
C65 . C64 C66 . 110.6(9) yes
C60 . C64 H641 . 108.0 no
C65 . C64 H641 . 107.9 no
C66 . C64 H641 . 107.6 no
C64 . C65 H651 . 109.6 no
C64 . C65 H652 . 109.8 no
H651 . C65 H652 . 109.2 no
C64 . C65 H653 . 110.2 no
H651 . C65 H653 . 109.3 no
H652 . C65 H653 . 108.8 no
C64 . C66 H661 . 108.3 no
C64 . C66 H662 . 109.7 no
H661 . C66 H662 . 109.6 no
C64 . C66 H663 . 109.5 no
H661 . C66 H663 . 110.2 no
H662 . C66 H663 . 109.5 no
N6 . C67 C68 . 118.0(6) yes
N6 . C67 C72 . 121.0(7) yes
C68 . C67 C72 . 121.0(8) yes
C67 . C68 C69 . 118.7(8) yes
C67 . C68 C73 . 122.3(8) yes
C69 . C68 C73 . 118.8(8) yes
C68 . C69 C70 . 121.5(9) yes
C68 . C69 H691 . 119.4 no
C70 . C69 H691 . 119.1 no
C69 . C70 C71 . 118.2(9) yes
C69 . C70 H701 . 120.9 no
C71 . C70 H701 . 120.9 no
C70 . C71 C72 . 121.7(9) yes
C70 . C71 H711 . 119.2 no
C72 . C71 H711 . 119.2 no
C71 . C72 C67 . 118.7(8) yes
C71 . C72 C76 . 120.6(8) yes
C67 . C72 C76 . 120.7(8) yes
C68 . C73 C74 . 116.6(10) yes
C68 . C73 C75 . 103.3(11) yes
C74 . C73 C75 . 110.2(13) yes
C68 . C73 H731 . 108.8 no
C74 . C73 H731 . 108.2 no
C75 . C73 H731 . 109.5 no
C73 . C74 H741 . 109.1 no
C73 . C74 H742 . 109.8 no
H741 . C74 H742 . 109.7 no
C73 . C74 H743 . 109.3 no
H741 . C74 H743 . 109.5 no
H742 . C74 H743 . 109.4 no
C73 . C75 H751 . 108.2 no
C73 . C75 H752 . 109.1 no
H751 . C75 H752 . 109.9 no
C73 . C75 H753 . 110.6 no
H751 . C75 H753 . 109.5 no
H752 . C75 H753 . 109.6 no
C72 . C76 C77 . 109.7(11) yes
C72 . C76 C78 . 113.3(11) yes
C77 . C76 C78 . 110.4(12) yes
C72 . C76 H761 . 108.1 no
C77 . C76 H761 . 107.8 no
C78 . C76 H761 . 107.4 no
C76 . C77 H771 . 108.5 no
C76 . C77 H772 . 109.0 no
H771 . C77 H772 . 109.8 no
C76 . C77 H773 . 110.6 no
H771 . C77 H773 . 109.6 no
H772 . C77 H773 . 109.4 no
C76 . C78 H781 . 109.3 no
C76 . C78 H782 . 109.4 no
H781 . C78 H782 . 109.9 no
C76 . C78 H783 . 109.0 no
H781 . C78 H783 . 109.6 no
H782 . C78 H783 . 109.6 no
C12 . C131 H1311 . 109.9 no
C12 . C131 H1312 . 109.5 no
H1311 . C131 H1312 . 109.3 no
C12 . C131 H1313 . 109.5 no
H1311 . C131 H1313 . 109.2 no
H1312 . C131 H1313 . 109.4 no
C12 . C141 H1411 . 108.4 no
C12 . C141 H1412 . 109.8 no
H1411 . C141 H1412 . 109.6 no
C12 . C141 H1413 . 109.7 no
H1411 . C141 H1413 . 109.6 no
H1412 . C141 H1413 . 109.7 no
C24 . C251 H2511 . 108.9 no
C24 . C251 H2512 . 109.8 no
H2511 . C251 H2512 . 109.8 no
C24 . C251 H2513 . 109.5 no
H2511 . C251 H2513 . 109.7 no
H2512 . C251 H2513 . 109.2 no
C24 . C261 H2611 . 109.6 no
C24 . C261 H2612 . 108.9 no
H2611 . C261 H2612 . 109.4 no
C24 . C261 H2613 . 109.7 no
H2611 . C261 H2613 . 109.7 no
H2612 . C261 H2613 . 109.7 no
C30 . C351 C361 . 106.9(18) yes
C30 . C351 C371 . 106.0(18) yes
C361 . C351 C371 . 102.3(14) yes
C30 . C351 H3511 . 113.6 no
C361 . C351 H3511 . 113.3 no
C371 . C351 H3511 . 113.9 no
C351 . C361 H3611 . 108.6 no
C351 . C361 H3612 . 110.7 no
H3611 . C361 H3612 . 108.9 no
C351 . C361 H3613 . 109.9 no
H3611 . C361 H3613 . 109.3 no
H3612 . C361 H3613 . 109.5 no
C351 . C371 H3711 . 106.0 no
C351 . C371 H3712 . 110.5 no
H3711 . C371 H3712 . 110.7 no
C351 . C371 H3713 . 108.4 no
H3711 . C371 H3713 . 110.5 no
H3712 . C371 H3713 . 110.6 no
C50 . C511 H5111 . 109.5 no
C50 . C511 H5112 . 107.9 no
H5111 . C511 H5112 . 109.5 no
C50 . C511 H5113 . 111.3 no
H5111 . C511 H5113 . 109.2 no
H5112 . C511 H5113 . 109.4 no
C50 . C521 H5211 . 108.5 no
C50 . C521 H5212 . 108.3 no
H5211 . C521 H5212 . 109.4 no
C50 . C521 H5213 . 112.0 no
H5211 . C521 H5213 . 109.4 no
H5212 . C521 H5213 . 109.2 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
In1 In2 . 2.9062(7) yes
In1 In3 . 2.9708(8) yes
In1 In5 . 2.9608(8) yes
In1 B1 . 2.263(8) yes
In1 In4 . 3.0182(7) yes
In2 In8 2_566 3.2109(8) yes
In2 In9 2_566 2.9825(8) yes
In2 In3 . 3.2062(8) yes
In2 In5 . 3.2123(8) yes
In2 In6 . 3.1987(8) yes
In3 In4 . 3.1854(8) yes
In3 In7 . 2.9640(8) yes
In3 In10 . 3.1832(6) yes
In4 In6 2_566 3.2495(8) yes
In4 In5 . 3.1689(8) yes
In4 In8 . 3.2676(8) yes
In4 In9 . 2.9495(7) yes
In5 In7 2_566 2.9565(8) yes
In5 In10 . 3.1940(6) yes
In6 In9 2_566 2.9549(8) yes
In6 In7 . 3.0227(9) yes
In6 In10 . 3.2616(6) yes
In7 In8 . 2.9366(9) yes
In7 B3 . 2.233(8) yes
In8 In9 . 2.9877(9) yes
In8 In10 . 3.2997(6) yes
In9 B2 . 2.246(8) yes
B1 N1 . 1.436(11) yes
B1 N2 . 1.420(11) yes
B2 N3 . 1.441(12) yes
B2 N4 . 1.451(12) yes
B3 N5 . 1.428(11) yes
B3 N6 . 1.454(12) yes
N1 C1 . 1.386(11) yes
N1 C3 . 1.434(10) yes
N2 C2 . 1.397(10) yes
N2 C15 . 1.439(11) yes
N3 C27 . 1.404(12) yes
N3 C29 . 1.430(13) yes
N4 C28 . 1.368(11) yes
N4 C41 . 1.439(11) yes
N5 C53 . 1.387(10) yes
N5 C55 . 1.438(10) yes
N6 C54 . 1.419(11) yes
N6 C67 . 1.424(10) yes
C1 C2 . 1.347(14) yes
C1 H11 . 0.929 no
C2 H21 . 0.926 no
C3 C4 . 1.391(8) yes
C3 C8 . 1.391(8) yes
C4 C5 . 1.393(8) yes
C4 C9 . 1.534(8) yes
C5 C6 . 1.371(8) yes
C5 H51 . 0.933 no
C6 C7 . 1.383(8) yes
C6 H61 . 0.930 no
C7 C8 . 1.394(8) yes
C7 H71 . 0.927 no
C8 C12 . 1.530(8) yes
C9 C10 . 1.525(9) yes
C9 C11 . 1.536(9) yes
C9 H91 . 0.981 no
C10 H101 . 0.959 no
C10 H102 . 0.957 no
C10 H103 . 0.956 no
C11 H111 . 0.963 no
C11 H112 . 0.967 no
C11 H113 . 0.963 no
C12 C131 . 1.533(10) yes
C12 C141 . 1.531(9) yes
C12 H121 . 0.980 no
C13 H131 . 0.958 no
C13 H132 . 0.959 no
C13 H133 . 0.959 no
C14 H141 . 0.960 no
C14 H142 . 0.962 no
C14 H143 . 0.963 no
C15 C16 . 1.377(5) yes
C15 C20 . 1.374(5) yes
C16 C17 . 1.378(5) yes
C16 C21 . 1.522(8) yes
C17 C18 . 1.372(5) yes
C17 H171 . 0.929 no
C18 C19 . 1.375(5) yes
C18 H181 . 0.934 no
C19 C20 . 1.375(5) yes
C19 H191 . 0.931 no
C20 C24 . 1.536(8) yes
C21 C22 . 1.526(9) yes
C21 C23 . 1.519(9) yes
C21 H211 . 0.982 no
C22 H221 . 0.964 no
C22 H222 . 0.964 no
C22 H223 . 0.964 no
C23 H231 . 0.958 no
C23 H232 . 0.961 no
C23 H233 . 0.960 no
C24 C25 . 1.524(10) yes
C24 C26 . 1.533(10) yes
C24 H241 . 0.981 no
C24 C251 . 1.530(10) yes
C24 C261 . 1.526(10) yes
C24 H241 . 0.981 no
C25 H251 . 0.961 no
C25 H252 . 0.962 no
C25 H253 . 0.964 no
C26 H261 . 0.961 no
C26 H262 . 0.960 no
C26 H263 . 0.962 no
C27 C28 . 1.354(15) yes
C27 H271 . 0.927 no
C28 H281 . 0.925 no
C29 C30 . 1.375(5) yes
C29 C34 . 1.375(5) yes
C30 C31 . 1.376(5) yes
C30 C35 . 1.559(7) yes
C30 C31 . 1.376(5) yes
C30 C351 . 1.63(3) yes
C31 C32 . 1.374(5) yes
C31 H311 . 0.929 no
C32 C33 . 1.378(5) yes
C32 H321 . 0.932 no
C33 C34 . 1.376(5) yes
C33 H331 . 0.931 no
C34 C38 . 1.516(9) yes
C35 C36 . 1.569(10) yes
C35 C37 . 1.570(10) yes
C35 H351 . 0.980 no
C36 H361 . 1.029 no
C36 H362 . 1.028 no
C36 H363 . 1.028 no
C37 H371 . 1.037 no
C37 H372 . 1.036 no
C37 H373 . 1.035 no
C38 C39 . 1.519(9) yes
C38 C40 . 1.516(9) yes
C38 H381 . 0.983 no
C39 H391 . 0.960 no
C39 H392 . 0.959 no
C39 H393 . 0.959 no
C40 H401 . 0.961 no
C40 H402 . 0.963 no
C40 H403 . 0.958 no
C41 C42 . 1.384(8) yes
C41 C46 . 1.391(8) yes
C42 C43 . 1.392(8) yes
C42 C47 . 1.539(8) yes
C43 C44 . 1.385(8) yes
C43 H431 . 0.935 no
C44 C45 . 1.381(9) yes
C44 H441 . 0.935 no
C45 C46 . 1.387(8) yes
C45 H451 . 0.935 no
C46 C50 . 1.512(9) yes
C47 C48 . 1.538(9) yes
C47 C49 . 1.536(9) yes
C47 H471 . 0.975 no
C48 H481 . 0.969 no
C48 H482 . 0.964 no
C48 H483 . 0.965 no
C49 H491 . 0.960 no
C49 H492 . 0.961 no
C49 H493 . 0.966 no
C50 C51 . 1.501(10) yes
C50 C52 . 1.503(10) yes
C50 H501 . 0.980 no
C50 C511 . 1.504(10) yes
C50 C521 . 1.504(10) yes
C50 H501 . 0.980 no
C51 H511 . 0.961 no
C51 H512 . 0.962 no
C51 H513 . 0.963 no
C52 H521 . 1.025 no
C52 H522 . 1.027 no
C52 H523 . 1.026 no
C53 C54 . 1.356(12) yes
C53 H531 . 0.931 no
C54 H541 . 0.932 no
C55 C56 . 1.400(8) yes
C55 C60 . 1.401(7) yes
C56 C57 . 1.390(8) yes
C56 C61 . 1.510(8) yes
C57 C58 . 1.382(8) yes
C57 H571 . 0.930 no
C58 C59 . 1.387(8) yes
C58 H581 . 0.936 no
C59 C60 . 1.398(8) yes
C59 H591 . 0.935 no
C60 C64 . 1.527(13) yes
C61 C62 . 1.505(9) yes
C61 C63 . 1.510(9) yes
C61 H611 . 0.976 no
C62 H621 . 0.962 no
C62 H622 . 0.962 no
C62 H623 . 0.964 no
C63 H631 . 0.968 no
C63 H632 . 0.966 no
C63 H633 . 0.962 no
C64 C65 . 1.519(14) yes
C64 C66 . 1.469(15) yes
C64 H641 . 0.981 no
C65 H651 . 0.959 no
C65 H652 . 0.968 no
C65 H653 . 0.962 no
C66 H661 . 0.959 no
C66 H662 . 0.962 no
C66 H663 . 0.965 no
C67 C68 . 1.378(5) yes
C67 C72 . 1.375(5) yes
C68 C69 . 1.380(5) yes
C68 C73 . 1.507(8) yes
C69 C70 . 1.375(5) yes
C69 H691 . 0.939 no
C70 C71 . 1.375(5) yes
C70 H701 . 0.927 no
C71 C72 . 1.377(5) yes
C71 H711 . 0.930 no
C72 C76 . 1.540(9) yes
C73 C74 . 1.503(9) yes
C73 C75 . 1.491(9) yes
C73 H731 . 0.985 no
C74 H741 . 0.963 no
C74 H742 . 0.967 no
C74 H743 . 0.965 no
C75 H751 . 0.964 no
C75 H752 . 0.959 no
C75 H753 . 0.963 no
C76 C77 . 1.532(9) yes
C76 C78 . 1.523(9) yes
C76 H761 . 0.977 no
C77 H771 . 0.962 no
C77 H772 . 0.964 no
C77 H773 . 0.966 no
C78 H781 . 0.967 no
C78 H782 . 0.966 no
C78 H783 . 0.966 no
C131 H1311 . 0.959 no
C131 H1312 . 0.958 no
C131 H1313 . 0.959 no
C141 H1411 . 0.962 no
C141 H1412 . 0.962 no
C141 H1413 . 0.961 no
C251 H2511 . 0.960 no
C251 H2512 . 0.962 no
C251 H2513 . 0.962 no
C261 H2611 . 0.961 no
C261 H2612 . 0.964 no
C261 H2613 . 0.961 no
C351 C361 . 1.563(10) yes
C351 C371 . 1.563(10) yes
C351 H3511 . 0.978 no
C361 H3611 . 0.961 no
C361 H3612 . 0.962 no
C361 H3613 . 0.964 no
C371 H3711 . 0.986 no
C371 H3712 . 0.987 no
C371 H3713 . 0.987 no
C511 H5111 . 0.961 no
C511 H5112 . 0.959 no
C511 H5113 . 0.962 no
C521 H5211 . 0.961 no
C521 H5212 . 0.960 no
C521 H5213 . 0.961 no
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.500 261 46 ' '
2 -0.015 0.259 0.998 207 47 ' '
3 0.015 0.741 0.002 207 47 ' '
4 0.205 0.623 0.065 5 0 ' '
5 0.302 0.129 0.437 6 0 ' '
6 0.500 0.500 1.000 261 46 ' '
7 0.486 0.242 0.498 206 47 ' '
8 0.515 0.759 0.502 206 47 ' '
9 0.705 0.877 0.565 6 0 ' '
10 0.795 0.377 0.935 5 0 ' '
