#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:23:56 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180037 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/31/7033167.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_7033167
loop_
_publ_author_name
'Ewing, S. J.'
'Vaqueiro, P.'
_publ_section_title
;
 Structural complexity in indium selenides prepared using bicyclic amines
 as structure-directing agents.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1592
_journal_page_last               1600
_journal_paper_doi               10.1039/c4dt02819h
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C27 H51 In5 N6 Se9.26'
_chemical_formula_sum            'C27 H51 In5 N6 Se9.26'
_chemical_formula_weight         1764.67
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_cell_angle_alpha                105.196(3)
_cell_angle_beta                 100.004(3)
_cell_angle_gamma                109.565(3)
_cell_formula_units_Z            2
_cell_length_a                   10.9401(8)
_cell_length_b                   12.9893(9)
_cell_length_c                   18.1462(12)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    100
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     2245.8(3)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'USER DEFINED DATA REDUCTION'
_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      100
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.077
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            35949
_diffrn_reflns_theta_full        25.076
_diffrn_reflns_theta_max         27.863
_diffrn_reflns_theta_min         1.214
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.057
_exptl_absorpt_correction_T_max  0.67
_exptl_absorpt_correction_T_min  0.01
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.609
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1629.384
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_refine_diff_density_max         3.16
_refine_diff_density_min         -2.86
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1316
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     261
_refine_ls_number_reflns         5534
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.1144
_refine_ls_R_factor_gt           0.0610
_refine_ls_shift/su_max          0.0023341
_refine_ls_shift/su_mean         0.0001151
_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: 
 0.510 0.789E-01 0.208 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1151
_refine_ls_wR_factor_gt          0.0628
_refine_ls_wR_factor_ref         0.0572
_reflns_limit_h_max              14
_reflns_limit_h_min              -14
_reflns_limit_k_max              16
_reflns_limit_k_min              -17
_reflns_limit_l_max              23
_reflns_limit_l_min              0
_reflns_number_gt                6393
_reflns_number_total             10404
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0522
_oxford_refine_ls_scale          0.06982(11)
_oxford_reflns_number_all        10372
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_cod_data_source_file            c4dt02819h2.cif
_cod_data_source_block           1
_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/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 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 7033166--7033170.cif.
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               7033167
#BEGIN Tags that were not found in dictionaries:
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE 
CONT N(1, X'S, U[ISO]) UNTIL C(33) 
CONT IN (1, X'S, U'S) UNTIL SE(13) 
CONT SE(14, X'S, U[ISO]) UNTIL SE(16) 
EQUIV SE(14,U[ISO]) SE(15,U[ISO]) SE(16,U[ISO]) 
EQUIV SE(14,OCC) SE(15,OCC) SE(16,OCC) 
WEIGHT -1 SE(16,OCC) 
END                                                                             
;
_iucr_refine_instruction_details_restraints
;
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
DIST 1.45 0.01 = C(8) TO C(9), C(8) TO C(7), C(2) TO C(3) 
DIST 1.45 0.01 = C(4) TO C(3) 
DIST 1.50 0.02 = C(7) TO C(6) 
DIST 1.50 0.02 = C(6) TO N(5), C(10) TO C(9), C(11) TO C(10) 
END                                                                             
;
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
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_occupancy
N1 N 0.434(2) 0.6406(18) 0.6655(12) 0.072(5) 1.0000 Uiso . .
C2 C 0.481(3) 0.554(3) 0.6342(18) 0.095(9) 1.0000 Uiso D .
C3 C 0.565(3) 0.591(3) 0.5853(18) 0.133(13) 1.0000 Uiso D .
C4 C 0.684(3) 0.695(2) 0.6322(15) 0.078(7) 1.0000 Uiso D .
N5 N 0.632(2) 0.789(2) 0.6776(14) 0.089(7) 1.0000 Uiso D .
C6 C 0.728(5) 0.915(3) 0.703(3) 0.19(2) 1.0000 Uiso D .
C7 C 0.785(5) 0.958(5) 0.791(3) 0.178(19) 1.0000 Uiso D .
C8 C 0.686(4) 0.999(3) 0.815(2) 0.115(11) 1.0000 Uiso D .
C9 C 0.547(4) 0.927(5) 0.809(3) 0.22(3) 1.0000 Uiso D .
C10 C 0.454(5) 0.834(4) 0.731(3) 0.177(19) 1.0000 Uiso D .
C11 C 0.513(2) 0.755(2) 0.6894(13) 0.061(5) 1.0000 Uiso D .
N12 N 0.659(2) 0.6336(18) 0.8852(12) 0.072(5) 1.0000 Uiso . .
C13 C 0.516(2) 0.5399(19) 0.8701(13) 0.062(6) 1.0000 Uiso . .
C14 C 0.450(2) 0.571(2) 0.9265(14) 0.065(6) 1.0000 Uiso . .
C15 C 0.4649(17) 0.6899(15) 0.9449(10) 0.039(4) 1.0000 Uiso . .
N16 N 0.6014(14) 0.7723(12) 0.9615(8) 0.038(3) 1.0000 Uiso . .
C17 C 0.6368(17) 0.8976(14) 1.0082(10) 0.038(4) 1.0000 Uiso . .
C18 C 0.725(2) 0.9310(19) 1.0942(13) 0.060(5) 1.0000 Uiso . .
C19 C 0.8707(18) 0.9547(15) 1.0991(11) 0.043(4) 1.0000 Uiso . .
C20 C 0.9045(17) 0.8642(15) 1.0499(10) 0.039(4) 1.0000 Uiso . .
C21 C 0.8359(19) 0.8261(17) 0.9615(11) 0.049(4) 1.0000 Uiso . .
C22 C 0.6911(16) 0.7398(14) 0.9363(10) 0.036(4) 1.0000 Uiso . .
N23 N 1.1329(12) 1.0057(11) 0.5928(7) 0.030(3) 1.0000 Uiso . .
C24 C 1.0535(16) 1.0511(14) 0.6405(9) 0.033(3) 1.0000 Uiso . .
C25 C 1.1465(16) 1.1324(14) 0.7207(10) 0.037(4) 1.0000 Uiso . .
C26 C 1.2730(16) 1.2230(13) 0.7141(9) 0.032(3) 1.0000 Uiso . .
N27 N 1.3331(12) 1.1675(10) 0.6589(7) 0.027(3) 1.0000 Uiso . .
C28 C 1.4737(16) 1.2389(14) 0.6635(10) 0.036(4) 1.0000 Uiso . .
C29 C 1.4890(17) 1.2716(15) 0.5898(10) 0.038(4) 1.0000 Uiso . .
C30 C 1.4912(15) 1.1803(13) 0.5217(9) 0.031(3) 1.0000 Uiso . .
C31 C 1.3608(15) 1.0670(13) 0.4879(9) 0.029(3) 1.0000 Uiso . .
C32 C 1.3258(16) 1.0074(14) 0.5478(9) 0.035(3) 1.0000 Uiso . .
C33 C 1.2643(15) 1.0638(13) 0.6030(9) 0.030(3) 1.0000 Uiso . .
In1 In 1.13217(9) 0.63097(7) 1.00501(5) 0.0162 1.0000 Uani . .
In2 In 1.15993(9) 0.63226(7) 0.19840(5) 0.0154 1.0000 Uani . .
In3 In 1.06618(10) 0.65656(8) 0.78870(5) 0.0224 1.0000 Uani . .
In4 In 1.01192(9) 0.64092(7) 0.36910(5) 0.0171 1.0000 Uani . .
In5 In 1.00449(9) 0.64308(8) 0.56650(6) 0.0221 1.0000 Uani . .
Se6 Se 1.33782(13) 0.69711(12) 1.12534(8) 0.0219 1.0000 Uani . .
Se7 Se 1.05649(13) 0.41122(10) 0.91794(7) 0.0170 1.0000 Uani . .
Se8 Se 1.16651(13) 0.78853(10) 0.32081(7) 0.0186 1.0000 Uani . .
Se9 Se 0.81418(14) 0.53455(11) 0.76048(9) 0.0248 1.0000 Uani . .
Se10 Se 1.17276(15) 0.78160(11) 0.93740(8) 0.0250 1.0000 Uani . .
Se11 Se 1.18563(13) 0.52203(12) 0.74375(8) 0.0242 1.0000 Uani . .
Se12 Se 0.90760(14) 0.73234(11) 0.47258(8) 0.0193 1.0000 Uani . .
Se13 Se 1.0877(2) 0.79084(13) 0.70467(10) 0.0558 1.0000 Uani . .
Se14 Se 0.8218(5) 0.4424(4) 0.5708(3) 0.0206(3) 0.256(2) Uiso . P
Se15 Se 1.2417(5) 0.6706(4) 0.5653(3) 0.0206(3) 0.256(2) Uiso . P
Se16 Se 0.84597(17) 0.42482(15) 0.52781(11) 0.0206(3) 0.744(2) Uiso . P
H61 H 0.8030 0.9204 0.6804 0.2250 1.0000 Uiso . .
H62 H 0.6849 0.9598 0.6867 0.2250 1.0000 Uiso . .
H71 H 0.8704 1.0240 0.8094 0.2066 1.0000 Uiso . .
H72 H 0.7901 0.9018 0.8117 0.2066 1.0000 Uiso . .
H81 H 0.7212 1.0446 0.8701 0.1439 1.0000 Uiso . .
H82 H 0.6742 1.0490 0.7856 0.1439 1.0000 Uiso . .
H91 H 0.5493 0.8909 0.8468 0.2662 1.0000 Uiso . .
H92 H 0.5001 0.9786 0.8210 0.2662 1.0000 Uiso . .
H101 H 0.4191 0.8657 0.6961 0.2098 1.0000 Uiso . .
H102 H 0.3742 0.7834 0.7436 0.2098 1.0000 Uiso . .
H131 H 0.5243 0.4683 0.8685 0.0726 1.0000 Uiso . .
H132 H 0.4619 0.5268 0.8172 0.0726 1.0000 Uiso . .
H141 H 0.4869 0.5610 0.9749 0.0806 1.0000 Uiso . .
H142 H 0.3549 0.5212 0.9073 0.0806 1.0000 Uiso . .
H151 H 0.4334 0.7113 0.9905 0.0477 1.0000 Uiso . .
H152 H 0.4087 0.6952 0.9006 0.0477 1.0000 Uiso . .
H171 H 0.5548 0.9089 1.0092 0.0475 1.0000 Uiso . .
H172 H 0.6857 0.9457 0.9829 0.0475 1.0000 Uiso . .
H181 H 0.7176 0.9973 1.1288 0.0729 1.0000 Uiso . .
H182 H 0.6895 0.8672 1.1137 0.0729 1.0000 Uiso . .
H191 H 0.9184 0.9751 1.1540 0.0533 1.0000 Uiso . .
H192 H 0.9045 1.0227 1.0844 0.0533 1.0000 Uiso . .
H201 H 1.0012 0.8929 1.0590 0.0475 1.0000 Uiso . .
H202 H 0.8776 0.7977 1.0665 0.0475 1.0000 Uiso . .
H211 H 0.8378 0.8930 0.9482 0.0586 1.0000 Uiso . .
H212 H 0.8852 0.7914 0.9314 0.0586 1.0000 Uiso . .
H241 H 0.9826 0.9886 0.6457 0.0405 1.0000 Uiso . .
H242 H 1.0128 1.0921 0.6144 0.0405 1.0000 Uiso . .
H251 H 1.1737 1.0890 0.7504 0.0442 1.0000 Uiso . .
H252 H 1.0995 1.1719 0.7496 0.0442 1.0000 Uiso . .
H261 H 1.2483 1.2780 0.6955 0.0398 1.0000 Uiso . .
H262 H 1.3383 1.2646 0.7654 0.0398 1.0000 Uiso . .
H281 H 1.5282 1.1960 0.6713 0.0432 1.0000 Uiso . .
H282 H 1.5077 1.3087 0.7090 0.0432 1.0000 Uiso . .
H291 H 1.4150 1.2910 0.5723 0.0456 1.0000 Uiso . .
H292 H 1.5714 1.3393 0.6051 0.0456 1.0000 Uiso . .
H301 H 1.5057 1.2105 0.4798 0.0363 1.0000 Uiso . .
H302 H 1.5659 1.1605 0.5388 0.0363 1.0000 Uiso . .
H311 H 1.3699 1.0136 0.4438 0.0352 1.0000 Uiso . .
H312 H 1.2869 1.0861 0.4687 0.0352 1.0000 Uiso . .
H321 H 1.2643 0.9281 0.5194 0.0427 1.0000 Uiso . .
H322 H 1.4072 1.0079 0.5778 0.0427 1.0000 Uiso . .
H21 H 0.5323 0.5397 0.6757 0.1137 1.0000 Uiso . .
H22 H 0.4065 0.4811 0.6014 0.1137 1.0000 Uiso . .
H31 H 0.5923 0.5315 0.5606 0.1602 1.0000 Uiso . .
H32 H 0.5158 0.6085 0.5453 0.1602 1.0000 Uiso . .
H41 H 0.7424 0.6785 0.6696 0.0965 1.0000 Uiso . .
H42 H 0.7361 0.7234 0.5983 0.0965 1.0000 Uiso . .
H231 H 1.0874 0.9301 0.5522 0.0354 1.0000 Uiso . .
H11 H 0.3427 0.6172 0.6699 0.0860 1.0000 Uiso . .
H121 H 0.7222 0.6159 0.8581 0.0854 1.0000 Uiso . .
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
C 0.0033 0.0016 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'
N 0.0061 0.0033 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'
Se -0.0929 2.2259 17.0006 2.4098 5.8196 0.2726 3.9731 15.2372 4.3543 43.8163
2.8409 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
In -0.7276 1.3100 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'
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
C2 . N1 C11 . 122(2) yes
C2 . N1 H11 . 119.1 no
C11 . N1 H11 . 118.7 no
N1 . C2 C3 . 110(3) yes
N1 . C2 H21 . 111.6 no
C3 . C2 H21 . 108.4 no
N1 . C2 H22 . 112.0 no
C3 . C2 H22 . 107.9 no
H21 . C2 H22 . 107.0 no
C2 . C3 C4 . 111(3) yes
C2 . C3 H31 . 111.0 no
C4 . C3 H31 . 109.2 no
C2 . C3 H32 . 108.8 no
C4 . C3 H32 . 107.7 no
H31 . C3 H32 . 109.3 no
C3 . C4 N5 . 107(2) yes
C3 . C4 H41 . 110.0 no
N5 . C4 H41 . 111.3 no
C3 . C4 H42 . 110.5 no
N5 . C4 H42 . 111.4 no
H41 . C4 H42 . 106.9 no
C4 . N5 C6 . 116(3) yes
C4 . N5 C11 . 120(2) yes
C6 . N5 C11 . 124(3) yes
N5 . C6 C7 . 108(4) yes
N5 . C6 H61 . 109.6 no
C7 . C6 H61 . 107.2 no
N5 . C6 H62 . 111.6 no
C7 . C6 H62 . 111.9 no
H61 . C6 H62 . 108.4 no
C6 . C7 C8 . 100(4) yes
C6 . C7 H71 . 112.3 no
C8 . C7 H71 . 107.5 no
C6 . C7 H72 . 114.2 no
C8 . C7 H72 . 110.3 no
H71 . C7 H72 . 111.8 no
C7 . C8 C9 . 126(4) yes
C7 . C8 H81 . 108.3 no
C9 . C8 H81 . 102.6 no
C7 . C8 H82 . 107.5 no
C9 . C8 H82 . 102.8 no
H81 . C8 H82 . 108.4 no
C8 . C9 C10 . 121(5) yes
C8 . C9 H91 . 108.6 no
C10 . C9 H91 . 106.7 no
C8 . C9 H92 . 107.9 no
C10 . C9 H92 . 103.4 no
H91 . C9 H92 . 108.3 no
C9 . C10 C11 . 115(4) yes
C9 . C10 H101 . 111.7 no
C11 . C10 H101 . 109.7 no
C9 . C10 H102 . 107.3 no
C11 . C10 H102 . 106.2 no
H101 . C10 H102 . 106.3 no
C10 . C11 N1 . 115(3) yes
C10 . C11 N5 . 125(3) yes
N1 . C11 N5 . 120(2) yes
C13 . N12 C22 . 117.7(18) yes
C13 . N12 H121 . 121.2 no
C22 . N12 H121 . 121.1 no
N12 . C13 C14 . 113.7(19) yes
N12 . C13 H131 . 108.6 no
C14 . C13 H131 . 110.8 no
N12 . C13 H132 . 107.7 no
C14 . C13 H132 . 109.0 no
H131 . C13 H132 . 106.8 no
C13 . C14 C15 . 112.2(19) yes
C13 . C14 H141 . 109.0 no
C15 . C14 H141 . 108.5 no
C13 . C14 H142 . 110.4 no
C15 . C14 H142 . 109.1 no
H141 . C14 H142 . 107.6 no
C14 . C15 N16 . 114.6(16) yes
C14 . C15 H151 . 108.9 no
N16 . C15 H151 . 108.3 no
C14 . C15 H152 . 108.1 no
N16 . C15 H152 . 108.7 no
H151 . C15 H152 . 108.1 no
C15 . N16 C17 . 118.0(13) yes
C15 . N16 C22 . 121.1(14) yes
C17 . N16 C22 . 120.9(14) yes
N16 . C17 C18 . 110.5(14) yes
N16 . C17 H171 . 108.9 no
C18 . C17 H171 . 110.1 no
N16 . C17 H172 . 109.3 no
C18 . C17 H172 . 109.2 no
H171 . C17 H172 . 108.8 no
C17 . C18 C19 . 112.6(17) yes
C17 . C18 H181 . 109.8 no
C19 . C18 H181 . 110.3 no
C17 . C18 H182 . 108.9 no
C19 . C18 H182 . 108.2 no
H181 . C18 H182 . 106.8 no
C18 . C19 C20 . 119.2(16) yes
C18 . C19 H191 . 107.6 no
C20 . C19 H191 . 108.5 no
C18 . C19 H192 . 105.9 no
C20 . C19 H192 . 107.6 no
H191 . C19 H192 . 107.5 no
C19 . C20 C21 . 113.2(15) yes
C19 . C20 H201 . 109.2 no
C21 . C20 H201 . 109.2 no
C19 . C20 H202 . 108.7 no
C21 . C20 H202 . 108.8 no
H201 . C20 H202 . 107.6 no
C20 . C21 C22 . 113.3(15) yes
C20 . C21 H211 . 109.0 no
C22 . C21 H211 . 108.6 no
C20 . C21 H212 . 109.6 no
C22 . C21 H212 . 108.4 no
H211 . C21 H212 . 107.8 no
C21 . C22 N12 . 118.1(16) yes
C21 . C22 N16 . 119.4(15) yes
N12 . C22 N16 . 122.3(16) yes
C24 . N23 C33 . 123.7(12) yes
C24 . N23 H231 . 118.2 no
C33 . N23 H231 . 118.0 no
N23 . C24 C25 . 108.7(12) yes
N23 . C24 H241 . 110.4 no
C25 . C24 H241 . 110.3 no
N23 . C24 H242 . 109.8 no
C25 . C24 H242 . 109.6 no
H241 . C24 H242 . 108.1 no
C24 . C25 C26 . 111.5(13) yes
C24 . C25 H251 . 109.4 no
C26 . C25 H251 . 109.1 no
C24 . C25 H252 . 109.7 no
C26 . C25 H252 . 109.3 no
H251 . C25 H252 . 107.8 no
C25 . C26 N27 . 110.9(12) yes
C25 . C26 H261 . 109.3 no
N27 . C26 H261 . 109.2 no
C25 . C26 H262 . 110.0 no
N27 . C26 H262 . 109.3 no
H261 . C26 H262 . 108.0 no
C26 . N27 C28 . 116.0(12) yes
C26 . N27 C33 . 122.9(12) yes
C28 . N27 C33 . 120.9(12) yes
N27 . C28 C29 . 114.6(13) yes
N27 . C28 H281 . 108.3 no
C29 . C28 H281 . 108.2 no
N27 . C28 H282 . 108.7 no
C29 . C28 H282 . 108.8 no
H281 . C28 H282 . 108.1 no
C28 . C29 C30 . 115.7(14) yes
C28 . C29 H291 . 107.7 no
C30 . C29 H291 . 108.1 no
C28 . C29 H292 . 108.2 no
C30 . C29 H292 . 108.5 no
H291 . C29 H292 . 108.5 no
C29 . C30 C31 . 114.3(13) yes
C29 . C30 H301 . 109.2 no
C31 . C30 H301 . 108.6 no
C29 . C30 H302 . 108.6 no
C31 . C30 H302 . 107.9 no
H301 . C30 H302 . 108.0 no
C30 . C31 C32 . 114.6(12) yes
C30 . C31 H311 . 108.9 no
C32 . C31 H311 . 108.8 no
C30 . C31 H312 . 108.0 no
C32 . C31 H312 . 107.9 no
H311 . C31 H312 . 108.4 no
C31 . C32 C33 . 113.3(13) yes
C31 . C32 H321 . 108.7 no
C33 . C32 H321 . 109.0 no
C31 . C32 H322 . 108.2 no
C33 . C32 H322 . 109.2 no
H321 . C32 H322 . 108.2 no
C32 . C33 N23 . 116.4(13) yes
C32 . C33 N27 . 122.7(13) yes
N23 . C33 N27 . 120.8(13) yes
Se7 2_767 In1 Se6 . 96.85(5) yes
Se7 2_767 In1 Se7 . 94.94(4) yes
Se6 . In1 Se7 . 111.32(5) yes
Se7 2_767 In1 Se10 . 123.25(6) yes
Se6 . In1 Se10 . 109.20(5) yes
Se7 . In1 Se10 . 118.83(5) yes
Se7 2_766 In2 Se6 1_554 96.77(5) yes
Se7 2_766 In2 Se9 2_766 119.59(5) yes
Se6 1_554 In2 Se9 2_766 108.03(6) yes
Se7 2_766 In2 In4 . 100.33(4) yes
Se6 1_554 In2 In4 . 156.98(4) yes
Se9 2_766 In2 In4 . 76.53(4) yes
Se7 2_766 In2 Se8 . 106.96(5) yes
Se6 1_554 In2 Se8 . 116.66(5) yes
Se9 2_766 In2 Se8 . 108.89(5) yes
In4 . In2 Se8 . 43.13(3) yes
Se9 . In3 Se10 . 110.63(6) yes
Se9 . In3 Se11 . 109.45(5) yes
Se10 . In3 Se11 . 111.40(6) yes
Se9 . In3 Se13 . 107.71(7) yes
Se10 . In3 Se13 . 109.36(6) yes
Se11 . In3 Se13 . 108.19(7) yes
In2 . In4 Se16 2_766 107.17(5) yes
In2 . In4 Se14 2_766 89.02(12) yes
Se16 2_766 In4 Se14 2_766 18.54(11) yes
In2 . In4 Se11 2_766 79.17(4) yes
Se16 2_766 In4 Se11 2_766 116.36(6) yes
Se14 2_766 In4 Se11 2_766 110.00(12) yes
In2 . In4 Se8 . 43.19(3) yes
Se16 2_766 In4 Se8 . 112.12(6) yes
Se14 2_766 In4 Se8 . 101.59(12) yes
Se11 2_766 In4 Se8 . 112.79(5) yes
In2 . In4 Se12 . 152.90(4) yes
Se16 2_766 In4 Se12 . 94.22(6) yes
Se14 2_766 In4 Se12 . 112.70(12) yes
Se11 2_766 In4 Se12 . 106.41(5) yes
Se8 . In4 Se12 . 113.44(5) yes
Se16 2_766 In5 Se14 2_766 5.40(9) yes
Se16 2_766 In5 Se12 . 94.01(6) yes
Se14 2_766 In5 Se12 . 88.89(9) yes
Se16 2_766 In5 Se13 . 128.34(8) yes
Se14 2_766 In5 Se13 . 131.98(10) yes
Se12 . In5 Se13 . 106.73(6) yes
Se16 2_766 In5 Se14 . 105.72(12) yes
Se14 2_766 In5 Se14 . 106.44(12) yes
Se12 . In5 Se14 . 114.85(12) yes
Se13 . In5 Se14 . 107.10(12) yes
Se16 2_766 In5 Se15 . 37.20(12) yes
Se14 2_766 In5 Se15 . 41.35(14) yes
Se12 . In5 Se15 . 110.45(12) yes
Se13 . In5 Se15 . 91.21(13) yes
Se14 . In5 Se15 . 122.57(16) yes
Se16 2_766 In5 Se16 . 88.75(6) yes
Se14 2_766 In5 Se16 . 88.85(9) yes
Se12 . In5 Se16 . 109.94(6) yes
Se13 . In5 Se16 . 124.65(6) yes
Se14 . In5 Se16 . 18.45(11) yes
Se15 . In5 Se16 . 112.27(13) yes
In2 1_556 Se6 In1 . 84.71(5) yes
In1 2_767 Se7 In2 2_766 80.80(4) yes
In1 2_767 Se7 In1 . 85.06(4) yes
In2 2_766 Se7 In1 . 104.18(5) yes
In2 . Se8 In4 . 93.69(5) yes
In3 . Se9 In2 2_766 97.24(6) yes
In3 . Se10 In1 . 102.80(5) yes
In3 . Se11 In4 2_766 98.59(6) yes
In4 . Se12 In5 . 88.12(5) yes
In3 . Se13 In5 . 100.52(6) yes
Se15 2_766 Se14 In5 . 98.3(2) yes
Se15 2_766 Se14 In4 2_766 100.2(2) yes
In5 . Se14 In4 2_766 100.06(17) yes
Se15 2_766 Se14 In5 2_766 44.57(15) yes
In5 . Se14 In5 2_766 73.56(12) yes
In4 2_766 Se14 In5 2_766 69.07(12) yes
Se14 2_766 Se15 In5 . 94.1(2) yes
Se14 2_766 Se15 Se16 2_766 15.86(14) yes
In5 . Se15 Se16 2_766 79.2(2) yes
In5 2_766 Se16 In4 2_766 82.27(6) yes
In5 2_766 Se16 In5 . 91.25(6) yes
In4 2_766 Se16 In5 . 101.25(6) yes
In5 2_766 Se16 Se15 2_766 63.61(18) yes
In4 2_766 Se16 Se15 2_766 119.01(19) yes
In5 . Se16 Se15 2_766 126.64(19) yes
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
N1 C2 . 1.40(3) yes
N1 C11 . 1.34(3) yes
N1 H11 . 0.972 no
C2 C3 . 1.443(10) yes
C2 H21 . 0.963 no
C2 H22 . 0.967 no
C3 C4 . 1.442(10) yes
C3 H31 . 0.950 no
C3 H32 . 0.952 no
C4 N5 . 1.61(3) yes
C4 H41 . 0.965 no
C4 H42 . 0.966 no
N5 C6 . 1.504(19) yes
N5 C11 . 1.30(3) yes
C6 C7 . 1.482(19) yes
C6 H61 . 0.973 no
C6 H62 . 0.939 no
C7 C8 . 1.445(10) yes
C7 H71 . 0.957 no
C7 H72 . 0.916 no
C8 C9 . 1.456(10) yes
C8 H81 . 0.945 no
C8 H82 . 0.968 no
C9 C10 . 1.505(19) yes
C9 H91 . 0.935 no
C9 H92 . 0.978 no
C10 C11 . 1.508(19) yes
C10 H101 . 0.935 no
C10 H102 . 1.003 no
N12 C13 . 1.55(3) yes
N12 C22 . 1.33(2) yes
N12 H121 . 0.971 no
C13 C14 . 1.41(3) yes
C13 H131 . 0.957 no
C13 H132 . 0.975 no
C14 C15 . 1.43(3) yes
C14 H141 . 0.962 no
C14 H142 . 0.960 no
C15 N16 . 1.44(2) yes
C15 H151 . 0.960 no
C15 H152 . 0.956 no
N16 C17 . 1.50(2) yes
N16 C22 . 1.30(2) yes
C17 C18 . 1.55(3) yes
C17 H171 . 0.958 no
C17 H172 . 0.949 no
C18 C19 . 1.50(3) yes
C18 H181 . 0.959 no
C18 H182 . 0.973 no
C19 C20 . 1.47(2) yes
C19 H191 . 0.961 no
C19 H192 . 0.962 no
C20 C21 . 1.52(2) yes
C20 H201 . 0.963 no
C20 H202 . 0.959 no
C21 C22 . 1.51(2) yes
C21 H211 . 0.956 no
C21 H212 . 0.964 no
N23 C24 . 1.48(2) yes
N23 C33 . 1.333(19) yes
N23 H231 . 0.959 no
C24 C25 . 1.49(2) yes
C24 H241 . 0.956 no
C24 H242 . 0.961 no
C25 C26 . 1.53(2) yes
C25 H251 . 0.956 no
C25 H252 . 0.964 no
C26 N27 . 1.458(19) yes
C26 H261 . 0.960 no
C26 H262 . 0.957 no
N27 C28 . 1.480(19) yes
N27 C33 . 1.323(18) yes
C28 C29 . 1.52(2) yes
C28 H281 . 0.959 no
C28 H282 . 0.958 no
C29 C30 . 1.48(2) yes
C29 H291 . 0.953 no
C29 H292 . 0.958 no
C30 C31 . 1.55(2) yes
C30 H301 . 0.957 no
C30 H302 . 0.960 no
C31 C32 . 1.52(2) yes
C31 H311 . 0.956 no
C31 H312 . 0.957 no
C32 C33 . 1.47(2) yes
C32 H321 . 0.958 no
C32 H322 . 0.957 no
In1 Se7 2_767 2.6763(15) yes
In1 Se6 . 2.5658(16) yes
In1 Se7 . 2.6321(15) yes
In1 Se10 . 2.5290(15) yes
In2 Se7 2_766 2.6691(15) yes
In2 Se6 1_554 2.5765(15) yes
In2 Se9 2_766 2.5528(15) yes
In2 In4 . 3.7298(12) yes
In2 Se8 . 2.5579(15) yes
In3 Se9 . 2.5558(17) yes
In3 Se10 . 2.5729(16) yes
In3 Se11 . 2.5650(18) yes
In3 Se13 . 2.5820(17) yes
In4 Se16 2_766 2.713(2) yes
In4 Se14 2_766 2.630(5) yes
In4 Se11 2_766 2.5438(16) yes
In4 Se8 . 2.5550(15) yes
In4 Se12 . 2.5927(15) yes
In5 Se16 2_766 2.744(2) yes
In5 Se14 2_766 3.557(6) yes
In5 Se12 . 2.5697(15) yes
In5 Se13 . 2.512(2) yes
In5 Se14 . 2.733(5) yes
In5 Se15 . 2.503(5) yes
In5 Se16 . 2.6036(19) yes
Se14 Se15 2_766 2.356(7) yes
Se15 Se16 2_766 1.689(5) yes
