# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
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data_1


_cell_length_a                   11.1124(14)
_cell_length_b                   23.284(3)
_cell_length_c                   18.304(2)
_cell_angle_alpha                90
_cell_angle_beta                 101.943(5)
_cell_angle_gamma                90
_cell_volume                     4633.4(10)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1 '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y+1/2,-z+1/2
x,-y+1/2,z+1/2

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
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'


_cell_formula_units_Z            4

# Given Formula = C11.75 H11.75 In11.75 N11.75 Se11.75 
# Dc =      3.72 Fooo =   3350.02 Mu =    149.84 M =   2594.47
# Found Formula = C27 H51 In5 N6 Se9.93 
# Dc =      2.61 FOOO =   3350.02 Mu =    102.77 M =   1817.65

_chemical_formula_sum            'C27 H51 In5 N6 Se9.93'
_chemical_formula_moiety         'C27 H51 In5 N6 Se9.93'
_chemical_compound_source        ?
_chemical_formula_weight         1817.65


_cell_measurement_reflns_used    0
_cell_measurement_theta_min      0
_cell_measurement_theta_max      0
_cell_measurement_temperature    100

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.070
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_max          0.100

_exptl_crystal_density_diffrn    2.606
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             3350.021
_exptl_absorpt_coefficient_mu    10.277

# Sheldrick geometric approximatio 0.44 0.49 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.31
_exptl_absorpt_correction_T_max  0.49
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       ω/2θ

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      100
_diffrn_reflns_number            41361
_reflns_number_total             9315
_diffrn_reflns_av_R_equivalents  0.042
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 9315 
# Theoretical number of reflections is about 18897 


_diffrn_reflns_theta_min         1.435
_diffrn_reflns_theta_max         26.345
_diffrn_measured_fraction_theta_max 0.987

_diffrn_reflns_theta_full        25.818
_diffrn_measured_fraction_theta_full 0.996


_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       15
_reflns_limit_h_min              -13
_reflns_limit_h_max              13
_reflns_limit_k_min              0
_reflns_limit_k_max              28
_reflns_limit_l_min              0
_reflns_limit_l_max              22

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -3.16
_refine_diff_density_max         3.49


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_refine_ls_number_reflns         7467
_refine_ls_number_restraints     3
_refine_ls_number_parameters     261
_oxford_refine_ls_R_factor_ref   0.0389
_refine_ls_wR_factor_ref         0.0439
_refine_ls_goodness_of_fit_ref   1.0762
_refine_ls_shift/su_max          0.0008847
_refine_ls_shift/su_mean         0.0000676


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        9286
_refine_ls_R_factor_all          0.0511
_refine_ls_wR_factor_all         0.0533

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                7835
_refine_ls_R_factor_gt           0.0414
_refine_ls_wR_factor_gt          0.0451

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef F
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    noref #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_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: 
 0.326 0.160 0.135 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
N1 N 1.1292(6) 0.4997(3) 0.5900(4) 0.0222(14) 1.0000 Uiso . . . . . .
C2 C 1.0369(7) 0.4768(3) 0.6281(4) 0.0216(16) 1.0000 Uiso . . . . . .
C3 C 1.0986(8) 0.4392(4) 0.6914(5) 0.0285(18) 1.0000 Uiso . . . . . .
C4 C 1.1769(8) 0.3944(4) 0.6628(5) 0.0268(18) 1.0000 Uiso . . . . . .
N5 N 1.2611(6) 0.4225(3) 0.6209(4) 0.0204(13) 1.0000 Uiso . . . . . .
C6 C 1.3688(8) 0.3884(4) 0.6094(5) 0.0260(17) 1.0000 Uiso . . . . . .
C7 C 1.3640(8) 0.3708(4) 0.5299(5) 0.0243(17) 1.0000 Uiso . . . . . .
C8 C 1.4051(9) 0.4170(4) 0.4818(5) 0.032(2) 1.0000 Uiso . . . . . .
C9 C 1.3246(9) 0.4706(4) 0.4723(5) 0.0317(19) 1.0000 Uiso . . . . . .
C10 C 1.3189(8) 0.5017(4) 0.5453(5) 0.0247(17) 1.0000 Uiso . . . . . .
C11 C 1.2335(7) 0.4726(3) 0.5890(4) 0.0207(16) 1.0000 Uiso . . . . . .
N12 N 0.1430(7) 0.3134(3) 1.0113(4) 0.0275(15) 1.0000 Uiso . . . . . .
C13 C 0.2234(9) 0.2646(4) 1.0025(5) 0.035(2) 1.0000 Uiso . . . . . .
C14 C 0.2916(8) 0.2801(4) 0.9417(5) 0.0306(19) 1.0000 Uiso . . . . . .
C15 C 0.3573(7) 0.3368(4) 0.9604(4) 0.0227(16) 1.0000 Uiso . . . . . .
N16 N 0.2713(6) 0.3815(3) 0.9772(4) 0.0193(13) 1.0000 Uiso . . . . . .
C17 C 0.2987(8) 0.4413(4) 0.9602(5) 0.0236(16) 1.0000 Uiso . . . . . .
C18 C 0.2200(8) 0.4615(4) 0.8863(5) 0.0287(18) 1.0000 Uiso . . . . . .
C19 C 0.0890(8) 0.4794(4) 0.8925(5) 0.0272(18) 1.0000 Uiso . . . . . .
C20 C 0.0130(8) 0.4334(4) 0.9223(5) 0.0240(17) 1.0000 Uiso . . . . . .
C21 C 0.0721(7) 0.4114(3) 1.0006(4) 0.0205(15) 1.0000 Uiso . . . . . .
C22 C 0.1683(7) 0.3671(3) 0.9978(4) 0.0190(15) 1.0000 Uiso . . . . . .
N23 N 0.5475(15) 0.6042(7) 0.8255(9) 0.096(5) 1.0000 Uiso . . . . . .
C24 C 0.5007(16) 0.5522(8) 0.8402(10) 0.078(4) 1.0000 Uiso . . . . . .
C25 C 0.5232(17) 0.5137(10) 0.7698(12) 0.104(6) 1.0000 Uiso D . . . . .
C26 C 0.6645(17) 0.5114(7) 0.7736(13) 0.112(7) 1.0000 Uiso D . . . . .
N27 N 0.7076(13) 0.5722(6) 0.7726(8) 0.082(4) 1.0000 Uiso D . . . . .
C28 C 0.835(2) 0.5759(10) 0.7651(10) 0.111(7) 1.0000 Uiso D . . . . .
C29 C 0.8257(17) 0.6069(8) 0.6911(9) 0.086(5) 1.0000 Uiso D . . . . .
C30 C 0.8143(15) 0.6702(7) 0.7059(9) 0.070(4) 1.0000 Uiso . . . . . .
C31 C 0.7265(17) 0.6996(8) 0.7428(10) 0.082(5) 1.0000 Uiso . . . . . .
C32 C 0.693(2) 0.6733(11) 0.7997(14) 0.117(7) 1.0000 Uiso . . . . . .
C33 C 0.6461(15) 0.6144(7) 0.7968(9) 0.072(4) 1.0000 Uiso . . . . . .
In1 In 0.78511(5) 0.16994(2) 0.62553(3) 0.0155 1.0000 Uani . . . . . .
In2 In 0.83377(4) 0.32272(2) 0.55383(3) 0.0132 1.0000 Uani . . . . . .
In3 In 0.68812(5) 0.31179(2) 0.90948(3) 0.0142 1.0000 Uani . . . . . .
In4 In 0.82790(5) 0.16872(2) 0.84316(3) 0.0148 1.0000 Uani . . . . . .
In5 In 0.68235(4) 0.31013(2) 0.71878(3) 0.0139 1.0000 Uani . . . . . .
Se6 Se 0.84976(8) 0.10142(3) 0.73706(4) 0.0212 1.0000 Uani . . . . . .
Se7 Se 0.58987(6) 0.22898(3) 0.62978(4) 0.0172 1.0000 Uani . . . . . .
Se8 Se 0.72780(7) 0.39172(3) 1.00580(4) 0.0180 1.0000 Uani . . . . . .
Se9 Se 0.96240(7) 0.24002(3) 0.62157(4) 0.0175 1.0000 Uani . . . . . .
Se10 Se 0.75714(7) 0.39141(3) 0.64400(4) 0.0168 1.0000 Uani . . . . . .
Se11 Se 0.96580(6) 0.36624(3) 0.46703(4) 0.0151 1.0000 Uani . . . . . .
Se12 Se 0.86159(6) 0.28044(3) 0.83572(4) 0.0140 1.0000 Uani . . . . . .
Se13 Se 0.52373(7) 0.34122(4) 0.79586(4) 0.0207 1.0000 Uani . . . . . .
Se14 Se 0.62002(7) 0.28519(3) 0.46839(4) 0.01815(16) 0.9266(18) Uiso . . P . .
.
Se15 Se 0.60428(7) 0.34298(3) 0.35964(4) 0.01815(16) 0.9266(18) Uiso . . P . .
.
Se16 Se 0.6532(9) 0.3010(4) 0.4291(6) 0.01815(16) 0.0734(18) Uiso . . P . . .
H22 H 0.9937 0.5081 0.6475 0.0272 1.0000 Uiso . . . . . .
H21 H 0.9776 0.4544 0.5929 0.0270 1.0000 Uiso . . . . . .
H31 H 1.1497 0.4628 0.7297 0.0353 1.0000 Uiso . . . . . .
H32 H 1.0367 0.4199 0.7135 0.0350 1.0000 Uiso . . . . . .
H42 H 1.2257 0.3735 0.7046 0.0331 1.0000 Uiso . . . . . .
H41 H 1.1239 0.3676 0.6301 0.0329 1.0000 Uiso . . . . . .
H62 H 1.4421 0.4116 0.6263 0.0322 1.0000 Uiso . . . . . .
H61 H 1.3734 0.3541 0.6401 0.0321 1.0000 Uiso . . . . . .
H71 H 1.4155 0.3368 0.5298 0.0301 1.0000 Uiso . . . . . .
H72 H 1.2796 0.3603 0.5079 0.0300 1.0000 Uiso . . . . . .
H82 H 1.4886 0.4283 0.5053 0.0392 1.0000 Uiso . . . . . .
H81 H 1.4051 0.4011 0.4327 0.0391 1.0000 Uiso . . . . . .
H92 H 1.3559 0.4975 0.4398 0.0390 1.0000 Uiso . . . . . .
H91 H 1.2408 0.4594 0.4481 0.0390 1.0000 Uiso . . . . . .
H101 H 1.4012 0.5031 0.5765 0.0303 1.0000 Uiso . . . . . .
H102 H 1.2902 0.5410 0.5337 0.0302 1.0000 Uiso . . . . . .
H132 H 0.2807 0.2576 1.0492 0.0430 1.0000 Uiso . . . . . .
H131 H 0.1740 0.2301 0.9885 0.0432 1.0000 Uiso . . . . . .
H142 H 0.3515 0.2501 0.9381 0.0382 1.0000 Uiso . . . . . .
H141 H 0.2335 0.2831 0.8938 0.0381 1.0000 Uiso . . . . . .
H151 H 0.4248 0.3320 1.0039 0.0282 1.0000 Uiso . . . . . .
H152 H 0.3918 0.3497 0.9183 0.0281 1.0000 Uiso . . . . . .
H172 H 0.2845 0.4661 1.0002 0.0293 1.0000 Uiso . . . . . .
H171 H 0.3849 0.4436 0.9573 0.0291 1.0000 Uiso . . . . . .
H182 H 0.2608 0.4947 0.8684 0.0352 1.0000 Uiso . . . . . .
H181 H 0.2142 0.4308 0.8501 0.0352 1.0000 Uiso . . . . . .
H191 H 0.0966 0.5119 0.9264 0.0341 1.0000 Uiso . . . . . .
H192 H 0.0449 0.4912 0.8429 0.0343 1.0000 Uiso . . . . . .
H202 H -0.0675 0.4495 0.9238 0.0301 1.0000 Uiso . . . . . .
H201 H 0.0028 0.4010 0.8880 0.0301 1.0000 Uiso . . . . . .
H212 H 0.1093 0.4432 1.0311 0.0261 1.0000 Uiso . . . . . .
H211 H 0.0088 0.3943 1.0237 0.0262 1.0000 Uiso . . . . . .
H301 H 0.8958 0.6819 0.7341 0.0861 1.0000 Uiso . . . . . .
H302 H 0.8033 0.6880 0.6565 0.0862 1.0000 Uiso . . . . . .
H11 H 1.1213 0.5354 0.5742 0.0273 1.0000 Uiso . . . . . .
H311 H 0.7604 0.7363 0.7605 0.0978 1.0000 Uiso . . . . . .
H312 H 0.6529 0.7061 0.7067 0.0978 1.0000 Uiso . . . . . .
H321 H 0.7671 0.6730 0.8391 0.1383 1.0000 Uiso . . . . . .
H322 H 0.6349 0.6975 0.8158 0.1383 1.0000 Uiso . . . . . .
H291 H 0.8976 0.5972 0.6729 0.1043 1.0000 Uiso . . . . . .
H292 H 0.7555 0.5916 0.6583 0.1043 1.0000 Uiso . . . . . .
H261 H 0.7050 0.4910 0.8271 0.1409 1.0000 Uiso . . . . . .
H262 H 0.6915 0.4832 0.7416 0.1409 1.0000 Uiso . . . . . .
H281 H 0.8843 0.5994 0.8008 0.1263 1.0000 Uiso . . . . . .
H282 H 0.8708 0.5402 0.7611 0.1263 1.0000 Uiso . . . . . .
H241 H 0.5473 0.5362 0.8861 0.0934 1.0000 Uiso . . . . . .
H242 H 0.4166 0.5549 0.8453 0.0934 1.0000 Uiso . . . . . .
H251 H 0.4811 0.5330 0.7225 0.1129 1.0000 Uiso . . . . . .
H252 H 0.4760 0.4771 0.7678 0.1129 1.0000 Uiso . . . . . .
H121 H 0.0683 0.3057 1.0277 0.0333 1.0000 Uiso . . . . . .
H231 H 0.5041 0.6380 0.8376 0.1141 1.0000 Uiso . . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.03889(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
N1 . C2 . 1.455(10) yes
N1 . C11 . 1.325(10) yes
N1 . H11 . 0.876 no
C2 . C3 . 1.500(12) yes
C2 . H22 . 0.980 no
C2 . H21 . 0.973 no
C3 . C4 . 1.520(12) yes
C3 . H31 . 0.975 no
C3 . H32 . 0.977 no
C4 . N5 . 1.480(11) yes
C4 . H42 . 0.973 no
C4 . H41 . 0.973 no
N5 . C6 . 1.486(11) yes
N5 . C11 . 1.311(10) yes
C6 . C7 . 1.503(12) yes
C6 . H62 . 0.973 no
C6 . H61 . 0.971 no
C7 . C8 . 1.521(12) yes
C7 . H71 . 0.976 no
C7 . H72 . 0.972 no
C8 . C9 . 1.522(13) yes
C8 . H82 . 0.975 no
C8 . H81 . 0.972 no
C9 . C10 . 1.533(12) yes
C9 . H92 . 0.978 no
C9 . H91 . 0.981 no
C10 . C11 . 1.522(11) yes
C10 . H101 . 0.973 no
C10 . H102 . 0.978 no
N12 . C13 . 1.475(12) yes
N12 . C22 . 1.314(11) yes
N12 . H121 . 0.956 no
C13 . C14 . 1.515(13) yes
C13 . H132 . 0.967 no
C13 . H131 . 0.977 no
C14 . C15 . 1.512(12) yes
C14 . H142 . 0.977 no
C14 . H141 . 0.978 no
C15 . N16 . 1.488(10) yes
C15 . H151 . 0.980 no
C15 . H152 . 0.978 no
N16 . C17 . 1.472(10) yes
N16 . C22 . 1.321(10) yes
C17 . C18 . 1.525(12) yes
C17 . H172 . 0.971 no
C17 . H171 . 0.972 no
C18 . C19 . 1.540(12) yes
C18 . H182 . 0.985 no
C18 . H181 . 0.969 no
C19 . C20 . 1.531(12) yes
C19 . H191 . 0.973 no
C19 . H192 . 0.977 no
C20 . C21 . 1.537(11) yes
C20 . H202 . 0.974 no
C20 . H201 . 0.974 no
C21 . C22 . 1.494(11) yes
C21 . H212 . 0.966 no
C21 . H211 . 0.977 no
N23 . C24 . 1.37(2) yes
N23 . C33 . 1.33(2) yes
N23 . H231 . 0.972 no
C24 . C25 . 1.63(3) yes
C24 . H241 . 0.965 no
C24 . H242 . 0.961 no
C25 . C26 . 1.558(9) yes
C25 . H251 . 1.001 no
C25 . H252 . 0.998 no
C26 . N27 . 1.496(9) yes
C26 . H261 . 1.096 no
C26 . H262 . 0.968 no
N27 . C28 . 1.45(3) yes
N27 . C33 . 1.32(2) yes
C28 . C29 . 1.521(9) yes
C28 . H281 . 0.938 no
C28 . H282 . 0.933 no
C29 . C30 . 1.51(2) yes
C29 . H291 . 0.954 no
C29 . H292 . 0.949 no
C30 . C31 . 1.47(2) yes
C30 . H301 . 0.984 no
C30 . H302 . 0.979 no
C31 . C32 . 1.33(3) yes
C31 . H311 . 0.963 no
C31 . H312 . 0.951 no
C32 . C33 . 1.47(3) yes
C32 . H321 . 0.975 no
C32 . H322 . 0.950 no
In1 . Se8 4_554 2.5869(9) yes
In1 . Se6 . 2.5734(9) yes
In1 . Se7 . 2.5831(9) yes
In1 . Se9 . 2.5706(9) yes
In2 . Se9 . 2.5602(9) yes
In2 . Se10 . 2.5668(9) yes
In2 . Se11 . 2.5822(8) yes
In2 . Se14 . 2.7044(10) yes
In2 . Se16 . 2.757(10) yes
In3 . Se16 4_555 2.690(10) yes
In3 . Se14 4_555 2.6781(10) yes
In3 . Se8 . 2.5387(9) yes
In3 . Se12 . 2.6735(9) yes
In3 . Se13 . 2.5611(9) yes
In4 . Se16 4_555 2.829(10) yes
In4 . Se11 4_555 2.5910(9) yes
In4 . Se15 4_555 2.5788(10) yes
In4 . Se6 . 2.5457(9) yes
In4 . Se12 . 2.6356(9) yes
In5 . Se7 . 2.5666(9) yes
In5 . Se10 . 2.5721(9) yes
In5 . Se12 . 2.6949(9) yes
In5 . Se13 . 2.5789(9) yes
Se14 . Se15 . 2.3790(11) yes
Se15 . Se16 . 1.606(10) yes
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 . N1 . C11 . 122.5(7) yes
C2 . N1 . H11 . 118.3 no
C11 . N1 . H11 . 118.4 no
N1 . C2 . C3 . 109.2(7) yes
N1 . C2 . H22 . 110.3 no
C3 . C2 . H22 . 109.5 no
N1 . C2 . H21 . 109.2 no
C3 . C2 . H21 . 109.7 no
H22 . C2 . H21 . 108.9 no
C2 . C3 . C4 . 109.7(7) yes
C2 . C3 . H31 . 109.4 no
C4 . C3 . H31 . 110.2 no
C2 . C3 . H32 . 109.9 no
C4 . C3 . H32 . 109.1 no
H31 . C3 . H32 . 108.6 no
C3 . C4 . N5 . 110.1(7) yes
C3 . C4 . H42 . 109.8 no
N5 . C4 . H42 . 108.6 no
C3 . C4 . H41 . 109.6 no
N5 . C4 . H41 . 109.4 no
H42 . C4 . H41 . 109.3 no
C4 . N5 . C6 . 116.8(6) yes
C4 . N5 . C11 . 120.6(7) yes
C6 . N5 . C11 . 122.2(7) yes
N5 . C6 . C7 . 114.5(7) yes
N5 . C6 . H62 . 107.8 no
C7 . C6 . H62 . 108.6 no
N5 . C6 . H61 . 107.8 no
C7 . C6 . H61 . 108.8 no
H62 . C6 . H61 . 109.5 no
C6 . C7 . C8 . 114.4(7) yes
C6 . C7 . H71 . 108.6 no
C8 . C7 . H71 . 109.1 no
C6 . C7 . H72 . 107.9 no
C8 . C7 . H72 . 108.4 no
H71 . C7 . H72 . 108.2 no
C7 . C8 . C9 . 114.0(8) yes
C7 . C8 . H82 . 108.0 no
C9 . C8 . H82 . 108.2 no
C7 . C8 . H81 . 108.8 no
C9 . C8 . H81 . 108.7 no
H82 . C8 . H81 . 109.1 no
C8 . C9 . C10 . 114.7(8) yes
C8 . C9 . H92 . 108.7 no
C10 . C9 . H92 . 108.1 no
C8 . C9 . H91 . 108.3 no
C10 . C9 . H91 . 108.3 no
H92 . C9 . H91 . 108.6 no
C9 . C10 . C11 . 112.9(7) yes
C9 . C10 . H101 . 108.9 no
C11 . C10 . H101 . 108.6 no
C9 . C10 . H102 . 108.9 no
C11 . C10 . H102 . 108.7 no
H101 . C10 . H102 . 108.8 no
C10 . C11 . N1 . 115.9(7) yes
C10 . C11 . N5 . 121.1(7) yes
N1 . C11 . N5 . 122.9(7) yes
C13 . N12 . C22 . 123.7(7) yes
C13 . N12 . H121 . 118.2 no
C22 . N12 . H121 . 118.2 no
N12 . C13 . C14 . 107.6(8) yes
N12 . C13 . H132 . 109.6 no
C14 . C13 . H132 . 110.5 no
N12 . C13 . H131 . 110.1 no
C14 . C13 . H131 . 110.1 no
H132 . C13 . H131 . 108.9 no
C13 . C14 . C15 . 109.5(7) yes
C13 . C14 . H142 . 109.4 no
C15 . C14 . H142 . 109.6 no
C13 . C14 . H141 . 109.8 no
C15 . C14 . H141 . 109.8 no
H142 . C14 . H141 . 108.8 no
C14 . C15 . N16 . 110.9(7) yes
C14 . C15 . H151 . 109.8 no
N16 . C15 . H151 . 109.1 no
C14 . C15 . H152 . 109.8 no
N16 . C15 . H152 . 108.8 no
H151 . C15 . H152 . 108.5 no
C15 . N16 . C17 . 116.6(6) yes
C15 . N16 . C22 . 120.8(6) yes
C17 . N16 . C22 . 122.0(7) yes
N16 . C17 . C18 . 111.9(7) yes
N16 . C17 . H172 . 109.3 no
C18 . C17 . H172 . 109.4 no
N16 . C17 . H171 . 108.2 no
C18 . C17 . H171 . 109.0 no
H172 . C17 . H171 . 109.0 no
C17 . C18 . C19 . 113.3(7) yes
C17 . C18 . H182 . 108.6 no
C19 . C18 . H182 . 108.6 no
C17 . C18 . H181 . 108.9 no
C19 . C18 . H181 . 108.6 no
H182 . C18 . H181 . 108.7 no
C18 . C19 . C20 . 115.9(7) yes
C18 . C19 . H191 . 107.4 no
C20 . C19 . H191 . 107.3 no
C18 . C19 . H192 . 107.9 no
C20 . C19 . H192 . 108.7 no
H191 . C19 . H192 . 109.5 no
C19 . C20 . C21 . 113.9(7) yes
C19 . C20 . H202 . 108.6 no
C21 . C20 . H202 . 108.7 no
C19 . C20 . H201 . 108.1 no
C21 . C20 . H201 . 108.2 no
H202 . C20 . H201 . 109.3 no
C20 . C21 . C22 . 111.7(6) yes
C20 . C21 . H212 . 109.4 no
C22 . C21 . H212 . 109.0 no
C20 . C21 . H211 . 109.3 no
C22 . C21 . H211 . 108.5 no
H212 . C21 . H211 . 108.9 no
C21 . C22 . N16 . 120.1(7) yes
C21 . C22 . N12 . 117.9(7) yes
N16 . C22 . N12 . 121.8(7) yes
C24 . N23 . C33 . 127.8(16) yes
C24 . N23 . H231 . 116.4 no
C33 . N23 . H231 . 115.8 no
N23 . C24 . C25 . 101.8(15) yes
N23 . C24 . H241 . 110.9 no
C25 . C24 . H241 . 109.4 no
N23 . C24 . H242 . 112.4 no
C25 . C24 . H242 . 115.0 no
H241 . C24 . H242 . 107.3 no
C24 . C25 . C26 . 107.5(16) yes
C24 . C25 . H251 . 108.4 no
C26 . C25 . H251 . 109.9 no
C24 . C25 . H252 . 109.5 no
C26 . C25 . H252 . 119.3 no
H251 . C25 . H252 . 101.8 no
C25 . C26 . N27 . 106.8(15) yes
C25 . C26 . H261 . 106.2 no
N27 . C26 . H261 . 110.3 no
C25 . C26 . H262 . 115.6 no
N27 . C26 . H262 . 119.6 no
H261 . C26 . H262 . 97.2 no
C26 . N27 . C28 . 112.2(15) yes
C26 . N27 . C33 . 120.6(15) yes
C28 . N27 . C33 . 124.6(16) yes
N27 . C28 . C29 . 103.1(16) yes
N27 . C28 . H281 . 114.4 no
C29 . C28 . H281 . 105.3 no
N27 . C28 . H282 . 113.4 no
C29 . C28 . H282 . 107.7 no
H281 . C28 . H282 . 112.0 no
C28 . C29 . C30 . 107.2(16) yes
C28 . C29 . H291 . 107.0 no
C30 . C29 . H291 . 113.8 no
C28 . C29 . H292 . 106.2 no
C30 . C29 . H292 . 113.0 no
H291 . C29 . H292 . 109.2 no
C29 . C30 . C31 . 128.9(15) yes
C29 . C30 . H301 . 105.2 no
C31 . C30 . H301 . 104.8 no
C29 . C30 . H302 . 104.3 no
C31 . C30 . H302 . 105.0 no
H301 . C30 . H302 . 107.0 no
C30 . C31 . C32 . 117.8(18) yes
C30 . C31 . H311 . 108.6 no
C32 . C31 . H311 . 107.5 no
C30 . C31 . H312 . 108.2 no
C32 . C31 . H312 . 106.2 no
H311 . C31 . H312 . 108.3 no
C31 . C32 . C33 . 124(2) yes
C31 . C32 . H321 . 104.7 no
C33 . C32 . H321 . 105.1 no
C31 . C32 . H322 . 106.8 no
C33 . C32 . H322 . 107.8 no
H321 . C32 . H322 . 107.4 no
C32 . C33 . N23 . 117.9(17) yes
C32 . C33 . N27 . 120.2(17) yes
N23 . C33 . N27 . 121.6(16) yes
Se8 4_554 In1 . Se6 . 107.90(3) yes
Se8 4_554 In1 . Se7 . 105.06(3) yes
Se6 . In1 . Se7 . 113.85(3) yes
Se8 4_554 In1 . Se9 . 112.59(3) yes
Se6 . In1 . Se9 . 109.04(3) yes
Se7 . In1 . Se9 . 108.45(3) yes
Se9 . In2 . Se10 . 112.55(3) yes
Se9 . In2 . Se11 . 105.17(3) yes
Se10 . In2 . Se11 . 117.22(3) yes
Se9 . In2 . Se14 . 111.87(3) yes
Se10 . In2 . Se14 . 101.81(3) yes
Se11 . In2 . Se14 . 108.29(3) yes
Se9 . In2 . Se16 . 120.1(2) yes
Se10 . In2 . Se16 . 111.4(2) yes
Se11 . In2 . Se16 . 88.4(2) yes
Se14 . In2 . Se16 . 20.0(2) yes
Se16 4_555 In3 . Se14 4_555 20.3(2) yes
Se16 4_555 In3 . Se8 . 129.2(2) yes
Se14 4_555 In3 . Se8 . 111.19(3) yes
Se16 4_555 In3 . Se12 . 86.6(2) yes
Se14 4_555 In3 . Se12 . 105.45(3) yes
Se8 . In3 . Se12 . 120.73(3) yes
Se16 4_555 In3 . Se13 . 105.7(2) yes
Se14 4_555 In3 . Se13 . 109.82(3) yes
Se8 . In3 . Se13 . 111.09(3) yes
Se12 . In3 . Se13 . 97.51(3) yes
Se16 4_555 In4 . Se11 4_555 86.6(2) yes
Se16 4_555 In4 . Se15 4_555 34.2(2) yes
Se11 4_555 In4 . Se15 4_555 105.91(3) yes
Se16 4_555 In4 . Se6 . 139.7(2) yes
Se11 4_555 In4 . Se6 . 109.98(3) yes
Se15 4_555 In4 . Se6 . 105.70(3) yes
Se16 4_555 In4 . Se12 . 84.5(2) yes
Se11 4_555 In4 . Se12 . 106.89(3) yes
Se15 4_555 In4 . Se12 . 105.12(3) yes
Se6 . In4 . Se12 . 122.08(3) yes
Se7 . In5 . Se10 . 109.57(3) yes
Se7 . In5 . Se12 . 116.63(3) yes
Se10 . In5 . Se12 . 110.14(3) yes
Se7 . In5 . Se13 . 108.94(3) yes
Se10 . In5 . Se13 . 114.66(3) yes
Se12 . In5 . Se13 . 96.54(3) yes
In1 . Se6 . In4 . 99.70(3) yes
In1 . Se7 . In5 . 100.51(3) yes
In1 4_555 Se8 . In3 . 99.11(3) yes
In1 . Se9 . In2 . 97.86(3) yes
In5 . Se10 . In2 . 94.04(3) yes
In4 4_554 Se11 . In2 . 96.13(3) yes
In5 . Se12 . In3 . 80.76(3) yes
In5 . Se12 . In4 . 101.81(3) yes
In3 . Se12 . In4 . 96.80(3) yes
In5 . Se13 . In3 . 85.16(3) yes
In2 . Se14 . In3 4_554 102.58(3) yes
In2 . Se14 . Se15 . 101.82(4) yes
In3 4_554 Se14 . Se15 . 96.77(4) yes
Se14 . Se15 . In4 4_554 97.60(4) yes
Se14 . Se15 . Se16 . 16.2(4) yes
In4 4_554 Se15 . Se16 . 81.5(4) yes
In4 4_554 Se16 . In2 . 87.1(3) yes
In4 4_554 Se16 . In3 4_554 92.0(3) yes
In2 . Se16 . In3 4_554 100.9(3) yes
In4 4_554 Se16 . Se15 . 64.4(3) yes
In2 . Se16 . Se15 . 127.8(5) yes
In3 4_554 Se16 . Se15 . 121.5(5) yes


_iucr_refine_instruction_details_constraints 
;
#
# Punched on 17/08/13 at 09:13:58
#
#LIST     12                                                                    
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 
;
#
# Punched on 17/08/13 at 09:13:58
#
#LIST     16                                                                    
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
DIST 1.54 0.01 = C(29) TO C(28), C(26) TO C(25) 
DIST 1.48 0.01 = N(27) TO C(26) 
END                                                                             
;

# start Validation Reply Form
_vrf_PLAT201_1                   
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         35 Report
RESPONSE: Disordered selenium atoms were modelled with isotropic thermal
parameters
;
_database_code_depnum_ccdc_archive 'CCDC 1023692'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_1


_cell_length_a                   10.9401(8)
_cell_length_b                   12.9893(9)
_cell_length_c                   18.1462(12)
_cell_angle_alpha                105.196(3)
_cell_angle_beta                 100.004(3)
_cell_angle_gamma                109.565(3)
_cell_volume                     2245.8(3)

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

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'


_cell_formula_units_Z            2

# Given Formula = C11.50 H11.50 In11.50 N11.50 Se11.50 
# Dc =      3.75 Fooo =   1629.38 Mu =    151.28 M =   2539.27
# Found Formula = C27 H51 In5 N6 Se9.26 
# Dc =      2.61 FOOO =   1629.38 Mu =    100.57 M =   1764.67

_chemical_formula_sum            'C27 H51 In5 N6 Se9.26'
_chemical_formula_moiety         'C27 H51 In5 N6 Se9.26'
_chemical_compound_source        ?
_chemical_formula_weight         1764.67


_cell_measurement_reflns_used    0
_cell_measurement_theta_min      0
_cell_measurement_theta_max      0
_cell_measurement_temperature    100

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.040
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_max          0.080

_exptl_crystal_density_diffrn    2.609
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1629.384
_exptl_absorpt_coefficient_mu    10.057

# Sheldrick geometric approximatio 0.60 0.67 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.01
_exptl_absorpt_correction_T_max  0.67
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       ω/2θ

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'USER DEFINED DATA REDUCTION'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      100
_diffrn_reflns_number            35949
_reflns_number_total             10404
_diffrn_reflns_av_R_equivalents  0.077
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 10404 
# Theoretical number of reflections is about 21270 


_diffrn_reflns_theta_min         1.214
_diffrn_reflns_theta_max         27.863
_diffrn_measured_fraction_theta_max 0.971

_diffrn_reflns_theta_full        25.076
_diffrn_measured_fraction_theta_full 0.983


_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_reflns_limit_h_min              -14
_reflns_limit_h_max              14
_reflns_limit_k_min              -17
_reflns_limit_k_max              16
_reflns_limit_l_min              0
_reflns_limit_l_max              23

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -2.86
_refine_diff_density_max         3.16


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_refine_ls_number_reflns         5534
_refine_ls_number_restraints     8
_refine_ls_number_parameters     261
_oxford_refine_ls_R_factor_ref   0.0522
_refine_ls_wR_factor_ref         0.0572
_refine_ls_goodness_of_fit_ref   1.1316
_refine_ls_shift/su_max          0.0023341
_refine_ls_shift/su_mean         0.0001151


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        10372
_refine_ls_R_factor_all          0.1144
_refine_ls_wR_factor_all         0.1151

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                6393
_refine_ls_R_factor_gt           0.0610
_refine_ls_wR_factor_gt          0.0628

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef F
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    noref #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_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 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
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 . . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.06982(11)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_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
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_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


_iucr_refine_instruction_details_constraints 
;
#
# Punched on 15/08/13 at 14:18:12
#
#LIST     12                                                                    
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 
;
#
# Punched on 15/08/13 at 14:18:12
#
#LIST     16                                                                    
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                                                                             
;

# start Validation Reply Form
_vrf_PLAT201_1                   
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         34 Report
RESPONSE: Disordered selenium atoms were modelled with isotropic thermal
parameters
;
# end Validation Reply Form
_database_code_depnum_ccdc_archive 'CCDC 1023693'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_1


_cell_length_a                   35.936(3)
_cell_length_b                   21.7994(15)
_cell_length_c                   10.4921(7)
_cell_angle_alpha                90
_cell_angle_beta                 91.201(3)
_cell_angle_gamma                90
_cell_volume                     8217.4(10)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x,-y+1/2,z+1/2
-x,y+1/2,-z+1/2

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
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'


_cell_formula_units_Z            4

# Given Formula = C42 H96 In10 N3.50 Se21 
# Dc =      2.79 Fooo =   6552.00 Mu =    120.83 M =   3456.61
# Found Formula = C42 H84 In10 N14 Se21 
# Dc =      2.90 FOOO =   6552.00 Mu =    120.92 M =   3591.59

_chemical_formula_sum            'C42 H84 In10 N14 Se21'
_chemical_formula_moiety         'C42 H84 In10 N14 Se21'
_chemical_compound_source        ?
_chemical_formula_weight         3591.59


_cell_measurement_reflns_used    0
_cell_measurement_theta_min      0
_cell_measurement_theta_max      0
_cell_measurement_temperature    100

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_min          0.040
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_max          0.060

_exptl_crystal_density_diffrn    2.903
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             6552
_exptl_absorpt_coefficient_mu    12.092

# Sheldrick geometric approximatio 0.62 0.62 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.49
_exptl_absorpt_correction_T_max  0.62
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       ω/2θ

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      100
_diffrn_reflns_number            16685
_reflns_number_total             16685
_diffrn_reflns_av_R_equivalents  0.093
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 16685 
# Theoretical number of reflections is about 33630 


_diffrn_reflns_theta_min         1.093
_diffrn_reflns_theta_max         26.377
_diffrn_measured_fraction_theta_max 0.993

_diffrn_reflns_theta_full        25.849
_diffrn_measured_fraction_theta_full 0.999


_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       13
_reflns_limit_h_min              -44
_reflns_limit_h_max              44
_reflns_limit_k_min              0
_reflns_limit_k_max              27
_reflns_limit_l_min              0
_reflns_limit_l_max              13

_oxford_diffrn_Wilson_B_factor   1.13
_oxford_diffrn_Wilson_scale      6285.30

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -1.90
_refine_diff_density_max         7.20


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_refine_ls_number_reflns         9790
_refine_ls_number_restraints     0
_refine_ls_number_parameters     504
_oxford_refine_ls_R_factor_ref   0.0690
_refine_ls_wR_factor_ref         0.0721
_refine_ls_goodness_of_fit_ref   1.1126
_refine_ls_shift/su_max          0.0007614
_refine_ls_shift/su_mean         0.0000424


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        16623
_refine_ls_R_factor_all          0.1222
_refine_ls_wR_factor_all         0.0999

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                11192
_refine_ls_R_factor_gt           0.0807
_refine_ls_wR_factor_gt          0.0767

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef F
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    noref #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_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: 
 0.856 0.863 0.537 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
N49 N 0.4976(8) 0.8368(13) 0.479(3) 0.073(7) 1.0000 Uiso . . . . . .
C50 C 0.4902(10) 0.8740(18) 0.365(4) 0.078(9) 1.0000 Uiso . . . . . .
C51 C 0.4836(8) 0.8363(14) 0.257(3) 0.056(7) 1.0000 Uiso . . . . . .
N52 N 0.4984(9) 0.7750(15) 0.284(3) 0.083(8) 1.0000 Uiso . . . . . .
C53 C 0.5433(8) 0.7958(13) 0.369(3) 0.052(6) 1.0000 Uiso . . . . . .
C54 C 0.5326(12) 0.820(2) 0.475(4) 0.094(12) 1.0000 Uiso . . . . . .
C55 C 0.4744(10) 0.7885(18) 0.487(4) 0.079(10) 1.0000 Uiso . . . . . .
C56 C 0.4774(10) 0.7471(17) 0.381(4) 0.077(9) 1.0000 Uiso . . . . . .
N1 N 0.6115(5) 0.3430(8) 0.2009(16) 0.027(3) 1.0000 Uiso . . . . . .
C2 C 0.6246(6) 0.4052(10) 0.182(2) 0.030(4) 1.0000 Uiso . . . . . .
C3 C 0.6669(5) 0.4122(9) 0.2209(19) 0.028(4) 1.0000 Uiso . . . . . .
N4 N 0.6822(4) 0.3469(6) 0.2325(13) 0.017(3) 1.0000 Uiso . . . . . .
C5 C 0.6651(5) 0.3164(9) 0.3459(19) 0.027(4) 1.0000 Uiso . . . . . .
C6 C 0.6220(6) 0.3236(10) 0.333(2) 0.031(4) 1.0000 Uiso . . . . . .
C7 C 0.6304(5) 0.3024(9) 0.1079(18) 0.025(4) 1.0000 Uiso . . . . . .
C8 C 0.6736(6) 0.3147(10) 0.112(2) 0.033(5) 1.0000 Uiso . . . . . .
N9 N 0.7592(4) 0.3439(7) 0.2895(13) 0.018(3) 1.0000 Uiso . . . . . .
C10 C 0.7700(5) 0.4052(8) 0.3290(16) 0.019(3) 1.0000 Uiso . . . . . .
C11 C 0.8099(5) 0.4073(8) 0.3793(17) 0.020(4) 1.0000 Uiso . . . . . .
N12 N 0.8261(4) 0.3441(6) 0.3587(13) 0.014(3) 1.0000 Uiso . . . . . .
C13 C 0.8241(5) 0.3266(8) 0.2183(17) 0.020(4) 1.0000 Uiso . . . . . .
C14 C 0.7832(5) 0.3235(8) 0.1828(16) 0.018(3) 1.0000 Uiso . . . . . .
C15 C 0.7639(5) 0.3016(8) 0.3973(17) 0.021(4) 1.0000 Uiso . . . . . .
C16 C 0.8060(4) 0.2967(7) 0.4347(16) 0.016(3) 1.0000 Uiso . . . . . .
N17 N 0.8991(4) 0.3485(6) 0.4344(13) 0.017(3) 1.0000 Uiso . . . . . .
C18 C 0.9157(5) 0.4125(8) 0.4230(17) 0.022(4) 1.0000 Uiso . . . . . .
C19 C 0.9571(5) 0.4108(8) 0.4482(16) 0.018(3) 1.0000 Uiso . . . . . .
N20 N 0.9677(4) 0.3475(6) 0.4911(13) 0.017(3) 1.0000 Uiso . . . . . .
C21 C 0.9459(5) 0.3306(9) 0.6052(19) 0.027(4) 1.0000 Uiso . . . . . .
C22 C 0.9047(4) 0.3252(7) 0.5659(15) 0.015(3) 1.0000 Uiso . . . . . .
C23 C 0.9198(4) 0.3080(7) 0.3461(14) 0.010(3) 1.0000 Uiso . . . . . .
C24 C 0.9606(6) 0.3015(9) 0.3848(19) 0.029(4) 1.0000 Uiso . . . . . .
N25 N 0.8888(4) 0.6549(7) 0.4198(13) 0.018(3) 1.0000 Uiso . . . . . .
C26 C 0.9081(5) 0.6852(8) 0.3139(17) 0.023(4) 1.0000 Uiso . . . . . .
C27 C 0.9509(5) 0.6789(8) 0.3281(17) 0.022(4) 1.0000 Uiso . . . . . .
N28 N 0.9587(4) 0.6548(7) 0.4601(14) 0.023(3) 1.0000 Uiso . . . . . .
C29 C 0.9412(5) 0.6964(9) 0.5548(19) 0.028(4) 1.0000 Uiso . . . . . .
C30 C 0.8983(5) 0.6882(9) 0.5430(18) 0.025(4) 1.0000 Uiso . . . . . .
C31 C 0.9020(4) 0.5903(7) 0.4297(15) 0.015(3) 1.0000 Uiso . . . . . .
C32 C 0.9442(4) 0.5913(7) 0.4689(14) 0.009(3) 1.0000 Uiso . . . . . .
N33 N 0.7470(4) 0.6610(7) 0.3070(15) 0.023(3) 1.0000 Uiso . . . . . .
C34 C 0.7666(5) 0.7045(9) 0.2292(18) 0.026(4) 1.0000 Uiso . . . . . .
C35 C 0.8084(5) 0.7042(8) 0.2560(16) 0.018(3) 1.0000 Uiso . . . . . .
N36 N 0.8165(4) 0.6609(6) 0.3654(13) 0.017(3) 1.0000 Uiso . . . . . .
C37 C 0.7945(5) 0.6832(8) 0.4743(17) 0.022(4) 1.0000 Uiso . . . . . .
C38 C 0.7524(4) 0.6759(7) 0.4440(15) 0.014(3) 1.0000 Uiso . . . . . .
C39 C 0.7633(5) 0.5985(9) 0.2825(18) 0.026(4) 1.0000 Uiso . . . . . .
C40 C 0.8046(5) 0.5975(9) 0.3288(17) 0.022(4) 1.0000 Uiso . . . . . .
N41 N 0.6739(4) 0.6537(7) 0.2209(15) 0.025(3) 1.0000 Uiso . . . . . .
C42 C 0.6503(6) 0.6944(10) 0.299(2) 0.037(5) 1.0000 Uiso . . . . . .
C43 C 0.6119(8) 0.6992(14) 0.220(3) 0.061(7) 1.0000 Uiso . . . . . .
N44 N 0.6095(5) 0.6503(9) 0.1171(17) 0.036(4) 1.0000 Uiso . . . . . .
C45 C 0.6365(6) 0.6664(11) 0.023(2) 0.039(5) 1.0000 Uiso . . . . . .
C46 C 0.6755(6) 0.6756(10) 0.086(2) 0.037(5) 1.0000 Uiso . . . . . .
C47 C 0.6587(5) 0.5892(9) 0.2203(18) 0.024(4) 1.0000 Uiso . . . . . .
C48 C 0.6184(6) 0.5918(10) 0.171(2) 0.035(5) 1.0000 Uiso . . . . . .
In1 In 0.96662(3) 0.41543(5) 1.00458(10) 0.0113 1.0000 Uani . . . . . .
In2 In 0.92541(3) 0.57902(5) 0.92064(10) 0.0133 1.0000 Uani . . . . . .
In3 In 0.86650(3) 0.42632(5) 0.88866(10) 0.0119 1.0000 Uani . . . . . .
In4 In 0.82024(3) 0.57558(5) 0.90047(10) 0.0117 1.0000 Uani . . . . . .
In5 In 0.75979(3) 0.41090(5) 0.77835(11) 0.0135 1.0000 Uani . . . . . .
In6 In 0.71587(3) 0.57921(5) 0.76980(10) 0.0133 1.0000 Uani . . . . . .
In7 In 0.65592(3) 0.41652(5) 0.72550(11) 0.0153 1.0000 Uani . . . . . .
In8 In 0.61937(3) 0.57501(6) 0.63082(11) 0.0172 1.0000 Uani . . . . . .
In9 In 0.55654(3) 0.44976(6) 0.74494(12) 0.0197 1.0000 Uani . . . . . .
In10 In 0.52660(3) 0.55582(6) 0.42571(12) 0.0188 1.0000 Uani . . . . . .
Se11 Se 0.98228(4) 0.64691(7) 0.88647(16) 0.0167 1.0000 Uani . . . . . .
Se12 Se 0.87194(4) 0.65508(7) 0.93816(17) 0.0177 1.0000 Uani . . . . . .
Se13 Se 0.90838(4) 0.49710(7) 0.75041(14) 0.0129 1.0000 Uani . . . . . .
Se14 Se 0.94159(4) 0.51392(7) 1.13296(14) 0.0127 1.0000 Uani . . . . . .
Se15 Se 0.99334(4) 0.46962(7) 0.80609(15) 0.0140 1.0000 Uani . . . . . .
Se16 Se 0.91122(4) 0.34486(7) 0.97999(16) 0.0153 1.0000 Uani . . . . . .
Se17 Se 0.83561(4) 0.48936(7) 1.06272(15) 0.0149 1.0000 Uani . . . . . .
Se18 Se 0.82090(4) 0.35427(7) 0.77101(15) 0.0142 1.0000 Uani . . . . . .
Se19 Se 0.82192(4) 0.52840(7) 0.66958(15) 0.0133 1.0000 Uani . . . . . .
Se20 Se 0.76166(4) 0.64085(7) 0.90445(16) 0.0161 1.0000 Uani . . . . . .
Se21 Se 0.75698(4) 0.50869(7) 0.62016(14) 0.0133 1.0000 Uani . . . . . .
Se22 Se 0.74251(4) 0.46558(8) 0.98702(15) 0.0154 1.0000 Uani . . . . . .
Se23 Se 0.68134(4) 0.49599(7) 0.91251(15) 0.0139 1.0000 Uani . . . . . .
Se24 Se 0.70850(5) 0.33750(8) 0.71050(18) 0.0211 1.0000 Uani . . . . . .
Se25 Se 0.67163(5) 0.65487(8) 0.66704(18) 0.0201 1.0000 Uani . . . . . .
Se26 Se 0.65589(5) 0.48578(8) 0.53052(16) 0.0205 1.0000 Uani . . . . . .
Se27 Se 0.59846(5) 0.35602(8) 0.78325(18) 0.0223 1.0000 Uani . . . . . .
Se28 Se 0.59266(5) 0.53911(9) 0.84178(17) 0.0218 1.0000 Uani . . . . . .
Se29 Se 0.48826(5) 0.44523(9) 0.81309(17) 0.0242 1.0000 Uani . . . . . .
Se30 Se 0.54364(5) 0.44389(8) 0.49474(16) 0.0198 1.0000 Uani . . . . . .
Se31 Se 0.56977(5) 0.63791(8) 0.51124(18) 0.0228 1.0000 Uani . . . . . .
H501 H 0.5098 0.9036 0.3481 0.0980 1.0000 Uiso . . . . . .
H502 H 0.4667 0.8992 0.3766 0.0980 1.0000 Uiso . . . . . .
H511 H 0.4963 0.8516 0.1768 0.0650 1.0000 Uiso . . . . . .
H512 H 0.4575 0.8301 0.2307 0.0650 1.0000 Uiso . . . . . .
H561 H 0.4855 0.7082 0.4091 0.1110 1.0000 Uiso . . . . . .
H562 H 0.4506 0.7423 0.3473 0.1110 1.0000 Uiso . . . . . .
H21 H 0.6204 0.4177 0.0957 0.0330 1.0000 Uiso . . . . . .
H22 H 0.6096 0.4328 0.2380 0.0330 1.0000 Uiso . . . . . .
H31 H 0.6799 0.4363 0.1558 0.0310 1.0000 Uiso . . . . . .
H32 H 0.6699 0.4355 0.3023 0.0310 1.0000 Uiso . . . . . .
H51 H 0.6742 0.3346 0.4244 0.0310 1.0000 Uiso . . . . . .
H52 H 0.6718 0.2727 0.3453 0.0310 1.0000 Uiso . . . . . .
H61 H 0.6134 0.3535 0.3946 0.0410 1.0000 Uiso . . . . . .
H62 H 0.6102 0.2837 0.3533 0.0410 1.0000 Uiso . . . . . .
H71 H 0.6212 0.3111 0.0220 0.0370 1.0000 Uiso . . . . . .
H72 H 0.6267 0.2601 0.1285 0.0370 1.0000 Uiso . . . . . .
H81 H 0.6813 0.3399 0.0374 0.0330 1.0000 Uiso . . . . . .
H82 H 0.6878 0.2760 0.1065 0.0330 1.0000 Uiso . . . . . .
H101 H 0.7673 0.4329 0.2542 0.0210 1.0000 Uiso . . . . . .
H102 H 0.7534 0.4206 0.3940 0.0210 1.0000 Uiso . . . . . .
H111 H 0.8238 0.4376 0.3299 0.0260 1.0000 Uiso . . . . . .
H112 H 0.8104 0.4182 0.4669 0.0260 1.0000 Uiso . . . . . .
H131 H 0.8363 0.3583 0.1686 0.0240 1.0000 Uiso . . . . . .
H132 H 0.8361 0.2879 0.2056 0.0240 1.0000 Uiso . . . . . .
H141 H 0.7776 0.3497 0.1071 0.0289 1.0000 Uiso . . . . . .
H142 H 0.7764 0.2810 0.1558 0.0290 1.0000 Uiso . . . . . .
H151 H 0.7496 0.3154 0.4679 0.0360 1.0000 Uiso . . . . . .
H152 H 0.7553 0.2604 0.3715 0.0360 1.0000 Uiso . . . . . .
H161 H 0.8083 0.3077 0.5257 0.0190 1.0000 Uiso . . . . . .
H162 H 0.8150 0.2571 0.4202 0.0190 1.0000 Uiso . . . . . .
H181 H 0.9033 0.4372 0.4902 0.0221 1.0000 Uiso . . . . . .
H182 H 0.9091 0.4293 0.3416 0.0220 1.0000 Uiso . . . . . .
H191 H 0.9640 0.4401 0.5130 0.0190 1.0000 Uiso . . . . . .
H192 H 0.9694 0.4202 0.3690 0.0189 1.0000 Uiso . . . . . .
H211 H 0.9492 0.3600 0.6733 0.0360 1.0000 Uiso . . . . . .
H212 H 0.9545 0.2898 0.6393 0.0360 1.0000 Uiso . . . . . .
H221 H 0.8896 0.3496 0.6239 0.0230 1.0000 Uiso . . . . . .
H222 H 0.8962 0.2826 0.5701 0.0230 1.0000 Uiso . . . . . .
H231 H 0.9181 0.3260 0.2576 0.0120 1.0000 Uiso . . . . . .
H232 H 0.9081 0.2682 0.3420 0.0120 1.0000 Uiso . . . . . .
H241 H 0.9769 0.3115 0.3140 0.0250 1.0000 Uiso . . . . . .
H242 H 0.9658 0.2608 0.4144 0.0250 1.0000 Uiso . . . . . .
H261 H 0.9027 0.7293 0.3140 0.0321 1.0000 Uiso . . . . . .
H262 H 0.9004 0.6679 0.2331 0.0320 1.0000 Uiso . . . . . .
H271 H 0.9627 0.7173 0.3149 0.0230 1.0000 Uiso . . . . . .
H272 H 0.9593 0.6490 0.2648 0.0229 1.0000 Uiso . . . . . .
H291 H 0.9472 0.7383 0.5356 0.0290 1.0000 Uiso . . . . . .
H292 H 0.9493 0.6856 0.6397 0.0290 1.0000 Uiso . . . . . .
H301 H 0.8849 0.7269 0.5435 0.0370 1.0000 Uiso . . . . . .
H302 H 0.8886 0.6626 0.6128 0.0370 1.0000 Uiso . . . . . .
H311 H 0.8985 0.5713 0.3491 0.0151 1.0000 Uiso . . . . . .
H312 H 0.8882 0.5705 0.4951 0.0150 1.0000 Uiso . . . . . .
H321 H 0.9575 0.5642 0.4091 0.0090 1.0000 Uiso . . . . . .
H322 H 0.9473 0.5749 0.5538 0.0089 1.0000 Uiso . . . . . .
H341 H 0.7571 0.7461 0.2489 0.0280 1.0000 Uiso . . . . . .
H342 H 0.7616 0.6964 0.1401 0.0280 1.0000 Uiso . . . . . .
H351 H 0.8175 0.7447 0.2761 0.0180 1.0000 Uiso . . . . . .
H352 H 0.8211 0.6893 0.1796 0.0180 1.0000 Uiso . . . . . .
H371 H 0.7999 0.7255 0.4936 0.0230 1.0000 Uiso . . . . . .
H372 H 0.8001 0.6584 0.5516 0.0230 1.0000 Uiso . . . . . .
H381 H 0.7398 0.7146 0.4591 0.0210 1.0000 Uiso . . . . . .
H382 H 0.7416 0.6440 0.4941 0.0210 1.0000 Uiso . . . . . .
H391 H 0.7615 0.5872 0.1958 0.0290 1.0000 Uiso . . . . . .
H392 H 0.7490 0.5676 0.3336 0.0290 1.0000 Uiso . . . . . .
H401 H 0.8199 0.5803 0.2636 0.0250 1.0000 Uiso . . . . . .
H402 H 0.8073 0.5694 0.4053 0.0250 1.0000 Uiso . . . . . .
H421 H 0.6607 0.7343 0.3106 0.0510 1.0000 Uiso . . . . . .
H422 H 0.6449 0.6759 0.3812 0.0510 1.0000 Uiso . . . . . .
H431 H 0.6107 0.7408 0.1827 0.0660 1.0000 Uiso . . . . . .
H432 H 0.5914 0.6957 0.2795 0.0661 1.0000 Uiso . . . . . .
H451 H 0.6286 0.7044 -0.0203 0.0430 1.0000 Uiso . . . . . .
H452 H 0.6372 0.6338 -0.0401 0.0430 1.0000 Uiso . . . . . .
H461 H 0.6830 0.7191 0.0852 0.0399 1.0000 Uiso . . . . . .
H462 H 0.6946 0.6525 0.0406 0.0400 1.0000 Uiso . . . . . .
H471 H 0.6739 0.5624 0.1708 0.0210 1.0000 Uiso . . . . . .
H472 H 0.6595 0.5736 0.3111 0.0210 1.0000 Uiso . . . . . .
H481 H 0.6153 0.5591 0.1059 0.0490 1.0000 Uiso . . . . . .
H482 H 0.6016 0.5808 0.2410 0.0490 1.0000 Uiso . . . . . .
H551 H 0.4805 0.7654 0.5686 0.0967 1.0000 Uiso . . . . . .
H552 H 0.4492 0.8033 0.5017 0.0967 1.0000 Uiso . . . . . .
H541 H 0.5489 0.8569 0.4779 0.1079 1.0000 Uiso . . . . . .
H542 H 0.5407 0.7939 0.5403 0.1079 1.0000 Uiso . . . . . .
H531 H 0.5577 0.8192 0.3152 0.0778 1.0000 Uiso . . . . . .
H532 H 0.5565 0.7564 0.3846 0.0778 1.0000 Uiso . . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.01604(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
N49 . C50 . 1.46(4) yes
N49 . C54 . 1.31(5) yes
N49 . C55 . 1.35(4) yes
C50 . C51 . 1.42(5) yes
C50 . H501 . 0.975 no
C50 . H502 . 1.017 no
C51 . N52 . 1.46(4) yes
C51 . H511 . 1.020 no
C51 . H512 . 0.982 no
N52 . C56 . 1.42(5) yes
N52 . C53 . 1.88(4) yes
C53 . C54 . 1.29(5) yes
C53 . H531 . 0.926 no
C53 . H532 . 0.994 no
C54 . H541 . 1.002 no
C54 . H542 . 0.931 no
C55 . C56 . 1.44(5) yes
C55 . H551 . 1.013 no
C55 . H552 . 0.976 no
C56 . H561 . 0.942 no
C56 . H562 . 1.026 no
N1 . C2 . 1.45(3) yes
N1 . C6 . 1.49(3) yes
N1 . C7 . 1.49(2) yes
C2 . C3 . 1.57(3) yes
C2 . H21 . 0.954 no
C2 . H22 . 1.007 no
C3 . N4 . 1.53(2) yes
C3 . H31 . 0.987 no
C3 . H32 . 0.997 no
N4 . C5 . 1.50(2) yes
N4 . C8 . 1.48(2) yes
C5 . C6 . 1.56(3) yes
C5 . H51 . 0.963 no
C5 . H52 . 0.981 no
C6 . H61 . 0.968 no
C6 . H62 . 0.993 no
C7 . C8 . 1.57(3) yes
C7 . H71 . 0.973 no
C7 . H72 . 0.956 no
C8 . H81 . 0.998 no
C8 . H82 . 0.987 no
N9 . C10 . 1.45(2) yes
N9 . C14 . 1.49(2) yes
N9 . C15 . 1.47(2) yes
C10 . C11 . 1.52(2) yes
C10 . H101 . 0.994 no
C10 . H102 . 0.976 no
C11 . N12 . 1.51(2) yes
C11 . H111 . 0.983 no
C11 . H112 . 0.950 no
N12 . C13 . 1.52(2) yes
N12 . C16 . 1.50(2) yes
C13 . C14 . 1.51(2) yes
C13 . H131 . 0.976 no
C13 . H132 . 0.959 no
C14 . H141 . 0.996 no
C14 . H142 . 0.997 no
C15 . C16 . 1.56(2) yes
C15 . H151 . 0.960 no
C15 . H152 . 0.985 no
C16 . H161 . 0.987 no
C16 . H162 . 0.935 no
N17 . C18 . 1.52(2) yes
N17 . C22 . 1.48(2) yes
N17 . C23 . 1.49(2) yes
C18 . C19 . 1.51(2) yes
C18 . H181 . 1.000 no
C18 . H182 . 0.954 no
C19 . N20 . 1.50(2) yes
C19 . H191 . 0.963 no
C19 . H192 . 0.973 no
N20 . C21 . 1.49(2) yes
N20 . C24 . 1.52(2) yes
C21 . C22 . 1.53(2) yes
C21 . H211 . 0.965 no
C21 . H212 . 1.003 no
C22 . H221 . 0.981 no
C22 . H222 . 0.979 no
C23 . C24 . 1.52(2) yes
C23 . H231 . 1.008 no
C23 . H232 . 0.966 no
C24 . H241 . 0.978 no
C24 . H242 . 0.957 no
N25 . C26 . 1.48(2) yes
N25 . C30 . 1.51(2) yes
N25 . C31 . 1.49(2) yes
C26 . C27 . 1.55(2) yes
C26 . H261 . 0.981 no
C26 . H262 . 0.963 no
C27 . N28 . 1.50(2) yes
C27 . H271 . 0.950 no
C27 . H272 . 0.983 no
N28 . C29 . 1.49(2) yes
N28 . C32 . 1.48(2) yes
C29 . C30 . 1.55(3) yes
C29 . H291 . 0.960 no
C29 . H292 . 0.961 no
C30 . H301 . 0.971 no
C30 . H302 . 0.990 no
C31 . C32 . 1.56(2) yes
C31 . H311 . 0.947 no
C31 . H312 . 0.958 no
C32 . H321 . 0.991 no
C32 . H322 . 0.964 no
N33 . C34 . 1.44(2) yes
N33 . C38 . 1.48(2) yes
N33 . C39 . 1.51(2) yes
C34 . C35 . 1.52(2) yes
C34 . H341 . 0.991 no
C34 . H342 . 0.965 no
C35 . N36 . 1.51(2) yes
C35 . H351 . 0.964 no
C35 . H352 . 0.986 no
N36 . C37 . 1.48(2) yes
N36 . C40 . 1.50(2) yes
C37 . C38 . 1.55(2) yes
C37 . H371 . 0.964 no
C37 . H372 . 0.991 no
C38 . H381 . 0.972 no
C38 . H382 . 0.959 no
C39 . C40 . 1.55(2) yes
C39 . H391 . 0.943 no
C39 . H392 . 1.008 no
C40 . H401 . 0.962 no
C40 . H402 . 1.014 no
N41 . C42 . 1.48(3) yes
N41 . C46 . 1.50(3) yes
N41 . C47 . 1.51(2) yes
C42 . C43 . 1.60(4) yes
C42 . H421 . 0.953 no
C42 . H422 . 0.978 no
C43 . N44 . 1.52(4) yes
C43 . H431 . 0.988 no
C43 . H432 . 0.983 no
N44 . C45 . 1.44(3) yes
N44 . C48 . 1.43(3) yes
C45 . C46 . 1.55(3) yes
C45 . H451 . 0.984 no
C45 . H452 . 0.971 no
C46 . H461 . 0.986 no
C46 . H462 . 0.981 no
C47 . C48 . 1.53(3) yes
C47 . H471 . 0.961 no
C47 . H472 . 1.011 no
C48 . H481 . 0.994 no
C48 . H482 . 0.986 no
In1 . Se15 2_767 3.4893(19) yes
In1 . Se11 2_767 2.5374(19) yes
In1 . Se14 . 2.6989(19) yes
In1 . Se15 . 2.5958(19) yes
In1 . Se16 . 2.5249(19) yes
In2 . Se11 . 2.5544(19) yes
In2 . Se12 . 2.548(2) yes
In2 . Se13 . 2.5900(19) yes
In2 . Se14 . 2.6945(19) yes
In2 . Se15 . 3.6352(19) yes
In3 . Se13 . 2.6156(19) yes
In3 . Se16 . 2.5672(19) yes
In3 . Se17 . 2.5575(19) yes
In3 . Se18 . 2.5673(18) yes
In3 . Se19 . 3.5561(19) yes
In4 . Se12 . 2.5651(19) yes
In4 . Se17 . 2.5877(19) yes
In4 . Se19 . 2.6337(18) yes
In4 . Se20 . 2.5421(19) yes
In5 . Se18 . 2.5218(19) yes
In5 . Se19 . 3.5992(19) yes
In5 . Se21 . 2.7022(19) yes
In5 . Se22 . 2.580(2) yes
In5 . Se24 . 2.5316(19) yes
In6 . Se20 . 2.5321(19) yes
In6 . Se21 . 2.6659(19) yes
In6 . Se22 . 3.4865(19) yes
In6 . Se23 . 2.6742(19) yes
In6 . Se25 . 2.518(2) yes
In7 . Se23 . 2.759(2) yes
In7 . Se24 . 2.564(2) yes
In7 . Se26 . 2.543(2) yes
In7 . Se27 . 2.534(2) yes
In8 . In9 . 3.7551(17) yes
In8 . Se25 . 2.583(2) yes
In8 . Se26 . 2.583(2) yes
In8 . Se28 . 2.554(2) yes
In8 . Se31 . 2.557(2) yes
In9 . In10 2_666 3.4527(16) yes
In9 . Se27 . 2.565(2) yes
In9 . Se28 . 2.541(2) yes
In9 . Se29 . 2.572(2) yes
In9 . Se30 . 2.659(2) yes
In10 . In10 2_666 3.483(2) yes
In10 . Se30 2_666 2.675(2) yes
In10 . Se29 2_666 2.551(2) yes
In10 . Se30 . 2.614(2) yes
In10 . Se31 . 2.521(2) yes
Se14 . Se15 2_767 2.438(2) yes
Se19 . Se21 . 2.419(2) yes
Se22 . Se23 . 2.411(2) yes
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C50 . N49 . C54 . 107(3) yes
C50 . N49 . C55 . 113(3) yes
C54 . N49 . C55 . 112(3) yes
N49 . C50 . C51 . 111(3) yes
N49 . C50 . H501 . 113.4 no
C51 . C50 . H501 . 110.4 no
N49 . C50 . H502 . 109.8 no
C51 . C50 . H502 . 106.5 no
H501 . C50 . H502 . 105.6 no
C50 . C51 . N52 . 109(3) yes
C50 . C51 . H511 . 113.6 no
N52 . C51 . H511 . 106.9 no
C50 . C51 . H512 . 116.7 no
N52 . C51 . H512 . 105.6 no
H511 . C51 . H512 . 104.8 no
C51 . N52 . C56 . 110(3) yes
C51 . N52 . C53 . 100(2) yes
C56 . N52 . C53 . 103(3) yes
C54 . C53 . H531 . 119.0 no
C54 . C53 . H532 . 111.0 no
H531 . C53 . H532 . 107.7 no
C54 . C53 . N52 . 104(3) yes
H531 . C53 . N52 . 109.1 no
H532 . C53 . N52 . 105.7 no
N49 . C54 . C53 . 117(4) yes
N49 . C54 . H541 . 109.2 no
C53 . C54 . H541 . 99.8 no
N49 . C54 . H542 . 115.6 no
C53 . C54 . H542 . 107.4 no
H541 . C54 . H542 . 106.7 no
N49 . C55 . C56 . 113(3) yes
N49 . C55 . H551 . 108.6 no
C56 . C55 . H551 . 108.9 no
N49 . C55 . H552 . 109.1 no
C56 . C55 . H552 . 114.5 no
H551 . C55 . H552 . 102.5 no
C55 . C56 . N52 . 110(3) yes
C55 . C56 . H561 . 110.4 no
N52 . C56 . H561 . 116.6 no
C55 . C56 . H562 . 104.1 no
N52 . C56 . H562 . 108.0 no
H561 . C56 . H562 . 107.4 no
C2 . N1 . C6 . 108.4(16) yes
C2 . N1 . C7 . 108.1(15) yes
C6 . N1 . C7 . 109.3(15) yes
N1 . C2 . C3 . 111.8(16) yes
N1 . C2 . H21 . 110.6 no
C3 . C2 . H21 . 110.7 no
N1 . C2 . H22 . 107.4 no
C3 . C2 . H22 . 108.5 no
H21 . C2 . H22 . 107.8 no
C2 . C3 . N4 . 105.8(15) yes
C2 . C3 . H31 . 109.9 no
N4 . C3 . H31 . 112.1 no
C2 . C3 . H32 . 111.0 no
N4 . C3 . H32 . 111.9 no
H31 . C3 . H32 . 106.1 no
C3 . N4 . C5 . 108.9(13) yes
C3 . N4 . C8 . 107.9(14) yes
C5 . N4 . C8 . 112.8(14) yes
N4 . C5 . C6 . 108.0(15) yes
N4 . C5 . H51 . 111.0 no
C6 . C5 . H51 . 110.2 no
N4 . C5 . H52 . 108.6 no
C6 . C5 . H52 . 109.9 no
H51 . C5 . H52 . 109.1 no
C5 . C6 . N1 . 109.7(16) yes
C5 . C6 . H61 . 110.0 no
N1 . C6 . H61 . 110.4 no
C5 . C6 . H62 . 108.8 no
N1 . C6 . H62 . 110.0 no
H61 . C6 . H62 . 107.9 no
N1 . C7 . C8 . 110.2(15) yes
N1 . C7 . H71 . 109.8 no
C8 . C7 . H71 . 107.8 no
N1 . C7 . H72 . 110.9 no
C8 . C7 . H72 . 107.5 no
H71 . C7 . H72 . 110.6 no
C7 . C8 . N4 . 106.9(16) yes
C7 . C8 . H81 . 111.3 no
N4 . C8 . H81 . 110.6 no
C7 . C8 . H82 . 111.3 no
N4 . C8 . H82 . 110.8 no
H81 . C8 . H82 . 106.0 no
C10 . N9 . C14 . 109.5(13) yes
C10 . N9 . C15 . 109.5(13) yes
C14 . N9 . C15 . 109.4(13) yes
N9 . C10 . C11 . 111.9(14) yes
N9 . C10 . H101 . 108.3 no
C11 . C10 . H101 . 109.5 no
N9 . C10 . H102 . 110.6 no
C11 . C10 . H102 . 109.5 no
H101 . C10 . H102 . 106.9 no
C10 . C11 . N12 . 106.7(14) yes
C10 . C11 . H111 . 109.0 no
N12 . C11 . H111 . 109.5 no
C10 . C11 . H112 . 110.1 no
N12 . C11 . H112 . 111.4 no
H111 . C11 . H112 . 110.0 no
C11 . N12 . C13 . 110.8(13) yes
C11 . N12 . C16 . 111.1(12) yes
C13 . N12 . C16 . 109.1(12) yes
N12 . C13 . C14 . 106.1(13) yes
N12 . C13 . H131 . 109.0 no
C14 . C13 . H131 . 110.4 no
N12 . C13 . H132 . 110.0 no
C14 . C13 . H132 . 111.5 no
H131 . C13 . H132 . 109.8 no
C13 . C14 . N9 . 112.0(14) yes
C13 . C14 . H141 . 110.6 no
N9 . C14 . H141 . 108.4 no
C13 . C14 . H142 . 110.1 no
N9 . C14 . H142 . 110.3 no
H141 . C14 . H142 . 105.2 no
N9 . C15 . C16 . 109.4(14) yes
N9 . C15 . H151 . 110.0 no
C16 . C15 . H151 . 111.2 no
N9 . C15 . H152 . 109.3 no
C16 . C15 . H152 . 107.6 no
H151 . C15 . H152 . 109.2 no
C15 . C16 . N12 . 107.2(13) yes
C15 . C16 . H161 . 106.8 no
N12 . C16 . H161 . 108.3 no
C15 . C16 . H162 . 111.2 no
N12 . C16 . H162 . 112.1 no
H161 . C16 . H162 . 111.0 no
C18 . N17 . C22 . 110.0(13) yes
C18 . N17 . C23 . 106.9(12) yes
C22 . N17 . C23 . 108.5(12) yes
N17 . C18 . C19 . 110.5(14) yes
N17 . C18 . H181 . 104.9 no
C19 . C18 . H181 . 110.0 no
N17 . C18 . H182 . 109.4 no
C19 . C18 . H182 . 113.1 no
H181 . C18 . H182 . 108.6 no
C18 . C19 . N20 . 108.8(14) yes
C18 . C19 . H191 . 110.3 no
N20 . C19 . H191 . 109.9 no
C18 . C19 . H192 . 108.1 no
N20 . C19 . H192 . 109.5 no
H191 . C19 . H192 . 110.3 no
C19 . N20 . C21 . 109.5(13) yes
C19 . N20 . C24 . 110.4(13) yes
C21 . N20 . C24 . 110.1(14) yes
N20 . C21 . C22 . 108.9(14) yes
N20 . C21 . H211 . 111.8 no
C22 . C21 . H211 . 110.6 no
N20 . C21 . H212 . 110.0 no
C22 . C21 . H212 . 108.4 no
H211 . C21 . H212 . 107.0 no
C21 . C22 . N17 . 109.7(14) yes
C21 . C22 . H221 . 109.6 no
N17 . C22 . H221 . 109.1 no
C21 . C22 . H222 . 111.2 no
N17 . C22 . H222 . 109.4 no
H221 . C22 . H222 . 107.9 no
N17 . C23 . C24 . 112.4(13) yes
N17 . C23 . H231 . 108.7 no
C24 . C23 . H231 . 108.8 no
N17 . C23 . H232 . 109.6 no
C24 . C23 . H232 . 110.2 no
H231 . C23 . H232 . 106.9 no
C23 . C24 . N20 . 106.3(14) yes
C23 . C24 . H241 . 111.4 no
N20 . C24 . H241 . 108.5 no
C23 . C24 . H242 . 110.7 no
N20 . C24 . H242 . 110.1 no
H241 . C24 . H242 . 109.7 no
C26 . N25 . C30 . 109.1(13) yes
C26 . N25 . C31 . 108.6(13) yes
C30 . N25 . C31 . 109.1(13) yes
N25 . C26 . C27 . 111.6(14) yes
N25 . C26 . H261 . 109.9 no
C27 . C26 . H261 . 106.3 no
N25 . C26 . H262 . 110.9 no
C27 . C26 . H262 . 108.5 no
H261 . C26 . H262 . 109.5 no
C26 . C27 . N28 . 106.5(14) yes
C26 . C27 . H271 . 110.8 no
N28 . C27 . H271 . 111.5 no
C26 . C27 . H272 . 108.2 no
N28 . C27 . H272 . 109.7 no
H271 . C27 . H272 . 109.9 no
C27 . N28 . C29 . 109.2(14) yes
C27 . N28 . C32 . 109.0(13) yes
C29 . N28 . C32 . 111.9(14) yes
N28 . C29 . C30 . 107.9(15) yes
N28 . C29 . H291 . 109.7 no
C30 . C29 . H291 . 108.8 no
N28 . C29 . H292 . 110.1 no
C30 . C29 . H292 . 109.1 no
H291 . C29 . H292 . 111.3 no
C29 . C30 . N25 . 109.2(15) yes
C29 . C30 . H301 . 112.9 no
N25 . C30 . H301 . 108.6 no
C29 . C30 . H302 . 111.7 no
N25 . C30 . H302 . 106.6 no
H301 . C30 . H302 . 107.7 no
N25 . C31 . C32 . 108.2(12) yes
N25 . C31 . H311 . 108.3 no
C32 . C31 . H311 . 110.6 no
N25 . C31 . H312 . 107.8 no
C32 . C31 . H312 . 109.4 no
H311 . C31 . H312 . 112.3 no
C31 . C32 . N28 . 109.6(12) yes
C31 . C32 . H321 . 107.7 no
N28 . C32 . H321 . 110.0 no
C31 . C32 . H322 . 109.4 no
N28 . C32 . H322 . 111.6 no
H321 . C32 . H322 . 108.4 no
C34 . N33 . C38 . 110.5(14) yes
C34 . N33 . C39 . 107.7(14) yes
C38 . N33 . C39 . 108.7(13) yes
N33 . C34 . C35 . 112.5(15) yes
N33 . C34 . H341 . 108.1 no
C35 . C34 . H341 . 107.9 no
N33 . C34 . H342 . 110.2 no
C35 . C34 . H342 . 109.9 no
H341 . C34 . H342 . 108.2 no
C34 . C35 . N36 . 108.5(14) yes
C34 . C35 . H351 . 111.4 no
N36 . C35 . H351 . 110.3 no
C34 . C35 . H352 . 108.8 no
N36 . C35 . H352 . 109.1 no
H351 . C35 . H352 . 108.6 no
C35 . N36 . C37 . 106.5(13) yes
C35 . N36 . C40 . 109.5(13) yes
C37 . N36 . C40 . 110.3(13) yes
N36 . C37 . C38 . 110.0(14) yes
N36 . C37 . H371 . 111.6 no
C38 . C37 . H371 . 109.3 no
N36 . C37 . H372 . 110.5 no
C38 . C37 . H372 . 107.0 no
H371 . C37 . H372 . 108.3 no
C37 . C38 . N33 . 109.1(13) yes
C37 . C38 . H381 . 109.5 no
N33 . C38 . H381 . 107.2 no
C37 . C38 . H382 . 111.6 no
N33 . C38 . H382 . 109.1 no
H381 . C38 . H382 . 110.1 no
N33 . C39 . C40 . 109.3(15) yes
N33 . C39 . H391 . 112.5 no
C40 . C39 . H391 . 110.0 no
N33 . C39 . H392 . 108.1 no
C40 . C39 . H392 . 108.6 no
H391 . C39 . H392 . 108.3 no
C39 . C40 . N36 . 109.5(14) yes
C39 . C40 . H401 . 109.9 no
N36 . C40 . H401 . 112.2 no
C39 . C40 . H402 . 109.3 no
N36 . C40 . H402 . 109.5 no
H401 . C40 . H402 . 106.4 no
C42 . N41 . C46 . 111.3(16) yes
C42 . N41 . C47 . 110.4(15) yes
C46 . N41 . C47 . 108.3(15) yes
N41 . C42 . C43 . 104.4(19) yes
N41 . C42 . H421 . 113.1 no
C43 . C42 . H421 . 109.8 no
N41 . C42 . H422 . 111.4 no
C43 . C42 . H422 . 107.6 no
H421 . C42 . H422 . 110.3 no
C42 . C43 . N44 . 111(2) yes
C42 . C43 . H431 . 107.1 no
N44 . C43 . H431 . 111.5 no
C42 . C43 . H432 . 108.3 no
N44 . C43 . H432 . 111.5 no
H431 . C43 . H432 . 107.0 no
C43 . N44 . C45 . 106.5(19) yes
C43 . N44 . C48 . 109.6(19) yes
C45 . N44 . C48 . 110.0(18) yes
N44 . C45 . C46 . 110.8(18) yes
N44 . C45 . H451 . 109.2 no
C46 . C45 . H451 . 109.7 no
N44 . C45 . H452 . 108.3 no
C46 . C45 . H452 . 110.5 no
H451 . C45 . H452 . 108.3 no
C45 . C46 . N41 . 108.1(17) yes
C45 . C46 . H461 . 111.5 no
N41 . C46 . H461 . 109.2 no
C45 . C46 . H462 . 111.3 no
N41 . C46 . H462 . 109.5 no
H461 . C46 . H462 . 107.2 no
N41 . C47 . C48 . 108.0(15) yes
N41 . C47 . H471 . 111.1 no
C48 . C47 . H471 . 112.8 no
N41 . C47 . H472 . 107.9 no
C48 . C47 . H472 . 109.7 no
H471 . C47 . H472 . 107.4 no
C47 . C48 . N44 . 111.6(17) yes
C47 . C48 . H481 . 107.2 no
N44 . C48 . H481 . 110.1 no
C47 . C48 . H482 . 109.4 no
N44 . C48 . H482 . 112.1 no
H481 . C48 . H482 . 106.1 no
Se15 2_767 In1 . Se11 2_767 80.92(5) yes
Se15 2_767 In1 . Se14 . 44.14(4) yes
Se11 2_767 In1 . Se14 . 116.54(6) yes
Se15 2_767 In1 . Se15 . 88.56(5) yes
Se11 2_767 In1 . Se15 . 109.19(6) yes
Se14 . In1 . Se15 . 99.86(6) yes
Se15 2_767 In1 . Se16 . 144.15(6) yes
Se11 2_767 In1 . Se16 . 106.34(6) yes
Se14 . In1 . Se16 . 105.39(6) yes
Se15 . In1 . Se16 . 119.96(6) yes
Se11 . In2 . Se12 . 103.89(6) yes
Se11 . In2 . Se13 . 118.74(7) yes
Se12 . In2 . Se13 . 109.32(6) yes
Se11 . In2 . Se14 . 105.18(6) yes
Se12 . In2 . Se14 . 115.66(7) yes
Se13 . In2 . Se14 . 104.52(6) yes
Se11 . In2 . Se15 . 77.82(5) yes
Se12 . In2 . Se15 . 164.49(6) yes
Se13 . In2 . Se15 . 58.01(5) yes
Se14 . In2 . Se15 . 78.06(5) yes
Se13 . In3 . Se16 . 104.60(6) yes
Se13 . In3 . Se17 . 110.03(6) yes
Se16 . In3 . Se17 . 112.51(7) yes
Se13 . In3 . Se18 . 117.59(6) yes
Se16 . In3 . Se18 . 98.31(6) yes
Se17 . In3 . Se18 . 112.95(6) yes
Se13 . In3 . Se19 . 61.91(5) yes
Se16 . In3 . Se19 . 160.75(6) yes
Se17 . In3 . Se19 . 85.93(5) yes
Se18 . In3 . Se19 . 78.33(5) yes
Se12 . In4 . Se17 . 104.20(6) yes
Se12 . In4 . Se19 . 112.04(6) yes
Se17 . In4 . Se19 . 108.23(6) yes
Se12 . In4 . Se20 . 102.51(6) yes
Se17 . In4 . Se20 . 124.14(7) yes
Se19 . In4 . Se20 . 105.59(6) yes
Se18 . In5 . Se19 . 78.01(5) yes
Se18 . In5 . Se21 . 112.88(6) yes
Se19 . In5 . Se21 . 42.21(4) yes
Se18 . In5 . Se22 . 118.51(6) yes
Se19 . In5 . Se22 . 95.87(5) yes
Se21 . In5 . Se22 . 98.64(6) yes
Se18 . In5 . Se24 . 108.14(7) yes
Se19 . In5 . Se24 . 144.43(6) yes
Se21 . In5 . Se24 . 107.95(7) yes
Se22 . In5 . Se24 . 110.11(7) yes
Se20 . In6 . Se21 . 105.85(6) yes
Se20 . In6 . Se22 . 81.14(5) yes
Se21 . In6 . Se22 . 80.06(5) yes
Se20 . In6 . Se23 . 110.57(6) yes
Se21 . In6 . Se23 . 102.00(6) yes
Se22 . In6 . Se23 . 43.64(4) yes
Se20 . In6 . Se25 . 106.77(7) yes
Se21 . In6 . Se25 . 118.57(7) yes
Se22 . In6 . Se25 . 155.18(6) yes
Se23 . In6 . Se25 . 112.82(6) yes
Se23 . In7 . Se24 . 103.42(6) yes
Se23 . In7 . Se26 . 101.18(6) yes
Se24 . In7 . Se26 . 109.71(7) yes
Se23 . In7 . Se27 . 114.59(7) yes
Se24 . In7 . Se27 . 105.68(7) yes
Se26 . In7 . Se27 . 120.99(7) yes
In9 . In8 . Se25 . 152.05(6) yes
In9 . In8 . Se26 . 84.05(5) yes
Se25 . In8 . Se26 . 101.15(7) yes
In9 . In8 . Se28 . 42.39(5) yes
Se25 . In8 . Se28 . 111.37(7) yes
Se26 . In8 . Se28 . 109.01(7) yes
In9 . In8 . Se31 . 97.40(5) yes
Se25 . In8 . Se31 . 102.00(7) yes
Se26 . In8 . Se31 . 123.98(7) yes
Se28 . In8 . Se31 . 108.60(7) yes
In10 2_666 In9 . In8 . 112.32(4) yes
In10 2_666 In9 . Se27 . 123.51(6) yes
In8 . In9 . Se27 . 105.91(5) yes
In10 2_666 In9 . Se28 . 131.58(6) yes
In8 . In9 . Se28 . 42.65(5) yes
Se27 . In9 . Se28 . 104.74(7) yes
In10 2_666 In9 . Se29 . 47.37(5) yes
In8 . In9 . Se29 . 134.43(6) yes
Se27 . In9 . Se29 . 119.10(7) yes
Se28 . In9 . Se29 . 113.62(8) yes
In10 2_666 In9 . Se30 . 49.86(5) yes
In8 . In9 . Se30 . 79.27(5) yes
Se27 . In9 . Se30 . 101.89(7) yes
Se28 . In9 . Se30 . 120.58(7) yes
Se29 . In9 . Se30 . 97.19(7) yes
In9 2_666 In10 . In10 2_666 74.37(4) yes
In9 2_666 In10 . Se30 2_666 49.46(5) yes
In10 2_666 In10 . Se30 2_666 48.07(5) yes
In9 2_666 In10 . Se29 2_666 47.89(5) yes
In10 2_666 In10 . Se29 2_666 109.14(7) yes
Se30 2_666 In10 . Se29 2_666 97.31(7) yes
In9 2_666 In10 . Se30 . 107.81(6) yes
In10 2_666 In10 . Se30 . 49.57(5) yes
Se30 2_666 In10 . Se30 . 97.64(6) yes
Se29 2_666 In10 . Se30 . 107.86(7) yes
In9 2_666 In10 . Se31 . 136.79(6) yes
In10 2_666 In10 . Se31 . 132.54(8) yes
Se30 2_666 In10 . Se31 . 117.70(7) yes
Se29 2_666 In10 . Se31 . 118.07(8) yes
Se30 . In10 . Se31 . 115.15(7) yes
In2 . Se11 . In1 2_767 101.54(6) yes
In4 . Se12 . In2 . 95.40(6) yes
In3 . Se13 . In2 . 98.90(6) yes
Se15 2_767 Se14 . In1 . 85.42(6) yes
Se15 2_767 Se14 . In2 . 109.18(7) yes
In1 . Se14 . In2 . 94.29(6) yes
Se14 2_767 Se15 . In1 . 103.03(7) yes
Se14 2_767 Se15 . In1 2_767 50.44(5) yes
In1 . Se15 . In1 2_767 91.44(5) yes
Se14 2_767 Se15 . In2 . 117.63(7) yes
In1 . Se15 . In2 . 76.76(5) yes
In1 2_767 Se15 . In2 . 67.19(4) yes
In3 . Se16 . In1 . 95.89(6) yes
In4 . Se17 . In3 . 90.59(6) yes
In3 . Se18 . In5 . 103.49(6) yes
In4 . Se19 . In3 . 70.64(5) yes
In4 . Se19 . In5 . 87.70(5) yes
In3 . Se19 . In5 . 67.90(4) yes
In4 . Se19 . Se21 . 103.06(7) yes
In3 . Se19 . Se21 . 116.55(7) yes
In5 . Se19 . Se21 . 48.65(5) yes
In4 . Se20 . In6 . 102.85(7) yes
Se19 . Se21 . In5 . 89.13(7) yes
Se19 . Se21 . In6 . 108.38(7) yes
In5 . Se21 . In6 . 96.15(6) yes
In5 . Se22 . In6 . 80.86(5) yes
In5 . Se22 . Se23 . 94.93(7) yes
In6 . Se22 . Se23 . 49.95(5) yes
Se22 . Se23 . In7 . 110.12(7) yes
Se22 . Se23 . In6 . 86.41(7) yes
In7 . Se23 . In6 . 100.28(6) yes
In7 . Se24 . In5 . 95.24(7) yes
In8 . Se25 . In6 . 94.14(7) yes
In8 . Se26 . In7 . 96.37(7) yes
In9 . Se27 . In7 . 91.53(7) yes
In8 . Se28 . In9 . 94.96(7) yes
In9 . Se29 . In10 2_666 84.75(7) yes
In10 2_666 Se30 . In9 . 80.67(6) yes
In10 2_666 Se30 . In10 . 82.36(6) yes
In9 . Se30 . In10 . 105.28(7) yes
In8 . Se31 . In10 . 102.21(7) yes
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C55 . H551 . N52 3_565 171(2) 1.013 2.498 3.50(3) yes


_iucr_refine_instruction_details_constraints 
;
#
# Punched on 28/07/13 at 13:34:31
#
#LIST     12                                                                    
BLOCK SCALE 
CONT N(49, X'S, U[ISO]) UNTIL C(56) 
CONT N(1, X'S, U[ISO]) UNTIL C(48) 
CONT IN(1, X'S, U'S) UNTIL SE(31) 
END                                                                             
;


_iucr_refine_instruction_details_restraints 
;
#
# Punched on 28/07/13 at 13:34:31
#
#LIST     16                                                                    
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;

# start Validation Reply Form
_vrf_PLAT202_1                   
;
PROBLEM: Isotropic non-H Atoms in Anion/Solvent .........         56       
RESPONSE: Light C and N atoms in solvent molecules have been refined
isotropically, while heavier In and Se atoms have been refined 
anisotropically. 
;
# end Validation Reply Form
_database_code_depnum_ccdc_archive 'CCDC 1023694'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_1


_cell_length_a                   15.123(2)
_cell_length_b                   20.189(2)
_cell_length_c                   12.1666(16)
_cell_angle_alpha                90
_cell_angle_beta                 98.459(6)
_cell_angle_gamma                90
_cell_volume                     3674.4(9)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1 '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
-x,y,-z+1/2
x,-y,z+1/2
-x+1/2,y+1/2,-z+1/2
x+1/2,-y+1/2,z+1/2

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
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'
Na 0.0362 0.0249 4.7626 3.2850 3.1736 8.8422 1.2674 0.3136 1.1128 129.4240
0.6760 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C18 H38 In5 N6 Na1 Se9 
# Dc =      2.98 Fooo =   3000.00 Mu =    120.41 M =    823.14
# Found Formula = C18 H38 In5 N6 Na1 Se9 
# Dc =      2.98 FOOO =   3000.00 Mu =    120.41 M =    823.14

_chemical_formula_sum            'C18 H38 In5 N6 Na1 Se9'
_chemical_formula_moiety         'C18 H38 In5 N6 Na1 Se9'
_chemical_compound_source        ?
_chemical_formula_weight         1646.27


_cell_measurement_reflns_used    0
_cell_measurement_theta_min      0
_cell_measurement_theta_max      0
_cell_measurement_temperature    100

_exptl_crystal_description       octahedra
_exptl_crystal_colour            brown
_exptl_crystal_size_min          0.050
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_max          0.090

_exptl_crystal_density_diffrn    2.976
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             3000
_exptl_absorpt_coefficient_mu    12.041

# Sheldrick geometric approximatio 0.55 0.55 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.55
_exptl_absorpt_correction_T_max  0.55
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       ω/2θ

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      100
_diffrn_reflns_number            22829
_reflns_number_total             5612
_diffrn_reflns_av_R_equivalents  0.048
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 5612 
# Theoretical number of reflections is about 11352 


_diffrn_reflns_theta_min         1.694
_diffrn_reflns_theta_max         30.643
_diffrn_measured_fraction_theta_max 0.989

_diffrn_reflns_theta_full        30.030
_diffrn_measured_fraction_theta_full 0.996


_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       10
_reflns_limit_h_min              -21
_reflns_limit_h_max              21
_reflns_limit_k_min              0
_reflns_limit_k_max              28
_reflns_limit_l_min              0
_reflns_limit_l_max              17

_oxford_diffrn_Wilson_B_factor   0.84
_oxford_diffrn_Wilson_scale      1506.71

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -1.03
_refine_diff_density_max         1.01


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_refine_ls_number_reflns         4108
_refine_ls_number_restraints     0
_refine_ls_number_parameters     178
_oxford_refine_ls_R_factor_ref   0.0270
_refine_ls_wR_factor_ref         0.0289
_refine_ls_goodness_of_fit_ref   1.0912
_refine_ls_shift/su_max          0.0007984
_refine_ls_shift/su_mean         0.0000260


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        5597
_refine_ls_R_factor_all          0.0482
_refine_ls_wR_factor_all         0.0434

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                4408
_refine_ls_R_factor_gt           0.0304
_refine_ls_wR_factor_gt          0.0305

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef F
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    noref #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_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: 
 0.267 0.583E-01 0.130 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
N1 N 0.1385(2) 0.42198(18) 0.3906(3) 0.0122 1.0000 Uani . . . . . .
C2 C 0.1214(3) 0.4468(2) 0.4992(4) 0.0150 1.0000 Uani . . . . . .
C3 C 0.2065(3) 0.4421(2) 0.5875(4) 0.0141 1.0000 Uani . . . . . .
N4 N 0.2757(2) 0.40379(19) 0.5372(3) 0.0126 1.0000 Uani . . . . . .
C5 C 0.1604(3) 0.3506(2) 0.4014(4) 0.0157 1.0000 Uani . . . . . .
C6 C 0.2370(3) 0.3387(2) 0.4973(4) 0.0157 1.0000 Uani . . . . . .
C7 C 0.2161(3) 0.4577(2) 0.3598(4) 0.0151 1.0000 Uani . . . . . .
C8 C 0.3016(3) 0.4418(2) 0.4415(4) 0.0140 1.0000 Uani . . . . . .
N9 N 0.4257(2) 0.38434(19) 0.6846(3) 0.0131 1.0000 Uani . . . . . .
C10 C 0.4152(3) 0.4195(2) 0.7883(4) 0.0157 1.0000 Uani . . . . . .
C11 C 0.4541(3) 0.3150(2) 0.7131(4) 0.0160 1.0000 Uani . . . . . .
C12 C 0.4961(3) 0.4167(2) 0.6302(4) 0.0139 1.0000 Uani . . . . . .
In1 In 0.440625(19) 0.171595(14) 0.10740(2) 0.0102 1.0000 Uani . . . . . .
In2 In 0.238458(19) 0.173617(15) -0.07470(2) 0.0108 1.0000 Uani . . . . . .
In3 In 0.5000 0.33459(2) 0.2500 0.0096 1.0000 Uani S T . . . .
Se4 Se 0.5000 0.08240(3) 0.2500 0.0121 1.0000 Uani S T . . . .
Se5 Se 0.55599(3) 0.26283(2) 0.10191(4) 0.0128 1.0000 Uani . . . . . .
Se6 Se 0.39448(3) 0.12899(2) -0.09223(4) 0.0144 1.0000 Uani . . . . . .
Se7 Se 0.27579(3) 0.20268(2) 0.14185(4) 0.0109 1.0000 Uani . . . . . .
Se8 Se 0.12155(3) 0.08919(2) -0.14709(4) 0.0126 1.0000 Uani . . . . . .
Na9 Na 0.0000 0.43516(13) 0.2500 0.0143 1.0000 Uani S T . . . .
H21 H 0.1031 0.4919 0.4917 0.0180 1.0000 Uiso . . . . . .
H22 H 0.0752 0.4213 0.5233 0.0180 1.0000 Uiso . . . . . .
H31 H 0.2282 0.4853 0.6073 0.0167 1.0000 Uiso . . . . . .
H32 H 0.1928 0.4199 0.6516 0.0167 1.0000 Uiso . . . . . .
H51 H 0.1091 0.3268 0.4153 0.0188 1.0000 Uiso . . . . . .
H52 H 0.1782 0.3353 0.3340 0.0188 1.0000 Uiso . . . . . .
H61 H 0.2146 0.3165 0.5565 0.0188 1.0000 Uiso . . . . . .
H62 H 0.2819 0.3122 0.4721 0.0188 1.0000 Uiso . . . . . .
H71 H 0.2049 0.5040 0.3612 0.0182 1.0000 Uiso . . . . . .
H72 H 0.2247 0.4448 0.2870 0.0182 1.0000 Uiso . . . . . .
H81 H 0.3304 0.4819 0.4675 0.0169 1.0000 Uiso . . . . . .
H82 H 0.3411 0.4161 0.4050 0.0169 1.0000 Uiso . . . . . .
H101 H 0.3998 0.4643 0.7718 0.0189 1.0000 Uiso . . . . . .
H102 H 0.3691 0.3989 0.8214 0.0189 1.0000 Uiso . . . . . .
H111 H 0.4113 0.2944 0.7519 0.0197 1.0000 Uiso . . . . . .
H112 H 0.4580 0.2910 0.6467 0.0197 1.0000 Uiso . . . . . .
H121 H 0.4778 0.4604 0.6087 0.0163 1.0000 Uiso . . . . . .
H122 H 0.5049 0.3921 0.5661 0.0163 1.0000 Uiso . . . . . .
H91 H 0.3704 0.3843 0.6356 0.0159 1.0000 Uiso . . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.03428(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
N1 . C2 . 1.470(6) yes
N1 . C5 . 1.480(6) yes
N1 . C7 . 1.472(6) yes
N1 . Na9 . 2.516(4) yes
C2 . C3 . 1.552(6) yes
C2 . H21 . 0.951 no
C2 . H22 . 0.950 no
C3 . N4 . 1.502(6) yes
C3 . H31 . 0.951 no
C3 . H32 . 0.949 no
N4 . C6 . 1.491(6) yes
N4 . C8 . 1.494(6) yes
C5 . C6 . 1.538(6) yes
C5 . H51 . 0.949 no
C5 . H52 . 0.951 no
C6 . H61 . 0.951 no
C6 . H62 . 0.950 no
C7 . C8 . 1.545(6) yes
C7 . H71 . 0.950 no
C7 . H72 . 0.950 no
C8 . H81 . 0.951 no
C8 . H82 . 0.949 no
N9 . C10 . 1.476(6) yes
N9 . C11 . 1.489(6) yes
N9 . C12 . 1.485(6) yes
N9 . H91 . 0.953 no
C10 . C12 5_656 1.548(6) yes
C10 . H101 . 0.950 no
C10 . H102 . 0.949 no
C11 . C11 5_656 1.539(9) yes
C11 . H111 . 0.951 no
C11 . H112 . 0.951 no
C12 . H121 . 0.951 no
C12 . H122 . 0.951 no
In1 . Se4 . 2.5692(6) yes
In1 . Se5 . 2.5447(6) yes
In1 . Se6 . 2.5745(6) yes
In1 . Se7 . 2.6630(6) yes
In2 . Se7 4_555 2.6267(6) yes
In2 . Se6 . 2.5638(6) yes
In2 . Se7 . 2.6771(6) yes
In2 . Se8 . 2.5198(6) yes
In3 . Se8 4_555 2.5763(5) yes
In3 . Se8 8_555 2.5763(5) yes
In3 . Se5 5_655 2.5517(5) yes
In3 . Se5 . 2.5517(5) yes
Se4 . Na9 7_545 2.973(3) yes
Se6 . Na9 8_554 2.9681(13) yes
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 . N1 . C5 . 108.6(4) yes
C2 . N1 . C7 . 108.3(3) yes
C5 . N1 . C7 . 108.8(4) yes
C2 . N1 . Na9 . 109.7(3) yes
C5 . N1 . Na9 . 108.5(3) yes
C7 . N1 . Na9 . 112.9(3) yes
N1 . C2 . C3 . 111.3(3) yes
N1 . C2 . H21 . 109.1 no
C3 . C2 . H21 . 109.0 no
N1 . C2 . H22 . 109.1 no
C3 . C2 . H22 . 109.0 no
H21 . C2 . H22 . 109.4 no
C2 . C3 . N4 . 107.8(3) yes
C2 . C3 . H31 . 109.8 no
N4 . C3 . H31 . 109.9 no
C2 . C3 . H32 . 109.9 no
N4 . C3 . H32 . 109.9 no
H31 . C3 . H32 . 109.5 no
C3 . N4 . C6 . 108.8(3) yes
C3 . N4 . C8 . 109.4(3) yes
C6 . N4 . C8 . 109.6(4) yes
N1 . C5 . C6 . 110.7(4) yes
N1 . C5 . H51 . 109.2 no
C6 . C5 . H51 . 109.2 no
N1 . C5 . H52 . 109.2 no
C6 . C5 . H52 . 109.1 no
H51 . C5 . H52 . 109.4 no
C5 . C6 . N4 . 108.9(4) yes
C5 . C6 . H61 . 109.6 no
N4 . C6 . H61 . 109.6 no
C5 . C6 . H62 . 109.7 no
N4 . C6 . H62 . 109.7 no
H61 . C6 . H62 . 109.4 no
N1 . C7 . C8 . 111.0(4) yes
N1 . C7 . H71 . 109.1 no
C8 . C7 . H71 . 109.1 no
N1 . C7 . H72 . 109.1 no
C8 . C7 . H72 . 109.0 no
H71 . C7 . H72 . 109.5 no
C7 . C8 . N4 . 108.4(3) yes
C7 . C8 . H81 . 109.7 no
N4 . C8 . H81 . 109.7 no
C7 . C8 . H82 . 109.7 no
N4 . C8 . H82 . 109.8 no
H81 . C8 . H82 . 109.4 no
C10 . N9 . C11 . 108.5(4) yes
C10 . N9 . C12 . 110.2(3) yes
C11 . N9 . C12 . 108.4(3) yes
C10 . N9 . H91 . 109.9 no
C11 . N9 . H91 . 109.9 no
C12 . N9 . H91 . 109.9 no
C12 5_656 C10 . N9 . 109.7(3) yes
C12 5_656 C10 . H101 . 109.4 no
N9 . C10 . H101 . 109.3 no
C12 5_656 C10 . H102 . 109.4 no
N9 . C10 . H102 . 109.4 no
H101 . C10 . H102 . 109.5 no
C11 5_656 C11 . N9 . 109.9(2) yes
C11 5_656 C11 . H111 . 109.3 no
N9 . C11 . H111 . 109.5 no
C11 5_656 C11 . H112 . 109.4 no
N9 . C11 . H112 . 109.5 no
H111 . C11 . H112 . 109.3 no
C10 5_656 C12 . N9 . 109.9(3) yes
C10 5_656 C12 . H121 . 109.4 no
N9 . C12 . H121 . 109.4 no
C10 5_656 C12 . H122 . 109.4 no
N9 . C12 . H122 . 109.4 no
H121 . C12 . H122 . 109.3 no
Se4 . In1 . Se5 . 110.623(18) yes
Se4 . In1 . Se6 . 114.97(2) yes
Se5 . In1 . Se6 . 107.987(19) yes
Se4 . In1 . Se7 . 107.529(17) yes
Se5 . In1 . Se7 . 119.66(2) yes
Se6 . In1 . Se7 . 95.574(18) yes
Se7 4_555 In2 . Se6 . 110.037(18) yes
Se7 4_555 In2 . Se7 . 95.37(2) yes
Se6 . In2 . Se7 . 95.48(2) yes
Se7 4_555 In2 . Se8 . 120.881(18) yes
Se6 . In2 . Se8 . 109.890(19) yes
Se7 . In2 . Se8 . 121.857(19) yes
Se8 4_555 In3 . Se8 8_555 106.65(3) yes
Se8 4_555 In3 . Se5 5_655 113.275(17) yes
Se8 8_555 In3 . Se5 5_655 106.447(16) yes
Se8 4_555 In3 . Se5 . 106.447(16) yes
Se8 8_555 In3 . Se5 . 113.275(17) yes
Se5 5_655 In3 . Se5 . 110.81(3) yes
Na9 7_545 Se4 . In1 . 134.500(12) yes
Na9 7_545 Se4 . In1 5_655 134.500(12) yes
In1 . Se4 . In1 5_655 91.00(2) yes
In3 . Se5 . In1 . 95.304(19) yes
Na9 8_554 Se6 . In1 . 131.23(2) yes
Na9 8_554 Se6 . In2 . 142.762(19) yes
In1 . Se6 . In2 . 85.935(18) yes
In2 . Se7 . In1 . 81.965(17) yes
In2 . Se7 . In2 4_555 84.635(16) yes
In1 . Se7 . In2 4_555 102.178(19) yes
In3 4_555 Se8 . In2 . 100.35(2) yes
Se6 4_555 Na9 . Se6 8_455 128.26(9) yes
Se6 4_555 Na9 . Se4 7_555 115.87(5) yes
Se6 8_455 Na9 . Se4 7_555 115.87(5) yes
Se6 4_555 Na9 . N1 . 85.45(9) yes
Se6 8_455 Na9 . N1 . 89.25(9) yes
Se4 7_555 Na9 . N1 . 96.07(10) yes
Se6 4_555 Na9 . N1 5_555 89.25(9) yes
Se6 8_455 Na9 . N1 5_555 85.45(9) yes
Se4 7_555 Na9 . N1 5_555 96.07(10) yes
N1 . Na9 . N1 5_555 167.9(2) yes
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
N9 . H91 . N4 . 166.2(3) 0.953 1.772 2.707(6) yes
N9 . H91 . C6 . 158.7(2) 0.953 2.599 3.504(6) yes


_iucr_refine_instruction_details_constraints 
;
#
# Punched on 15/08/13 at 14:22:48
#
#LIST     12                                                                    
BLOCK SCALE X'S, U'S 
END                                                                             
;


_iucr_refine_instruction_details_restraints 
;
#
# Punched on 15/08/13 at 14:22:48
#
#LIST     16                                                                    
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;
_database_code_depnum_ccdc_archive 'CCDC 1023695'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_1


_cell_length_a                   10.3062(3)
_cell_length_b                   13.4581(4)
_cell_length_c                   10.5966(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.145(2)
_cell_angle_gamma                90
_cell_volume                     1461.32(7)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21 1 '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z

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'


_cell_formula_units_Z            2

# Given Formula = C2 H14 In7.50 N3 Se12 
# Dc =      4.29 Fooo =   1588.00 Mu =    207.53 M =   1888.82
# Found Formula = C2 H10 In7 N3 Se12 
# Dc =      4.15 FOOO =   1588.00 Mu =    203.68 M =   1827.38

_chemical_formula_sum            'C2 H10 In7 N3 Se12'
_chemical_formula_moiety         'C2 H10 In7 N3 Se12'
_chemical_compound_source        ?
_chemical_formula_weight         1827.38


_cell_measurement_reflns_used    0
_cell_measurement_theta_min      0
_cell_measurement_theta_max      0
_cell_measurement_temperature    293

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.050
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_max          0.080

_exptl_crystal_density_diffrn    4.153
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1588
_exptl_absorpt_coefficient_mu    20.368

# Sheldrick geometric approximatio 0.36 0.36 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.23
_exptl_absorpt_correction_T_max  0.36
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       ω/2θ

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      293
_diffrn_reflns_number            26977
_reflns_number_total             6986
_diffrn_reflns_av_R_equivalents  0.051
# Number of reflections without Friedels Law is 6986 
# Number of reflections with Friedels Law is 4089 
# Theoretical number of reflections is about 3924 


_diffrn_reflns_theta_min         1.987
_diffrn_reflns_theta_max         29.133
_diffrn_measured_fraction_theta_max 0.997

_diffrn_reflns_theta_full        29.133
_diffrn_measured_fraction_theta_full 0.997


_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_reflns_limit_h_min              -14
_reflns_limit_h_max              14
_reflns_limit_k_min              -15
_reflns_limit_k_max              18
_reflns_limit_l_min              0
_reflns_limit_l_max              14

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -1.37
_refine_diff_density_max         1.53


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_refine_ls_number_reflns         5410
_refine_ls_number_restraints     2
_refine_ls_number_parameters     193
_oxford_refine_ls_R_factor_ref   0.0327
_refine_ls_wR_factor_ref         0.0344
_refine_ls_goodness_of_fit_ref   0.9972
_refine_ls_shift/su_max          0.0011085
_refine_ls_shift/su_mean         0.0000979


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        6967
_refine_ls_R_factor_all          0.0492
_refine_ls_wR_factor_all         0.0547

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                5838
_refine_ls_R_factor_gt           0.0358
_refine_ls_wR_factor_gt          0.0364

_refine_ls_abs_structure_Flack   0.079(12)
_refine_ls_abs_structure_details 'Flack (1983), 2897 Friedel-pairs'
# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration ad


_refine_ls_structure_factor_coef F
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    noref #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_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: 
 0.240 0.202E-01 0.382E-01 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
N1 N 0.6597(12) 0.7316(9) 0.3622(11) 0.038(3) 1.0000 Uiso . . . . . .
N2 N 0.952(2) 0.8933(16) 0.0616(19) 0.086(6) 1.0000 Uiso . . . . . .
C3 C 1.102(2) 0.9089(16) 0.085(2) 0.073(6) 1.0000 Uiso D . . . . .
C4 C 1.140(3) 0.8150(17) 0.165(2) 0.090(8) 1.0000 Uiso D . . . . .
N5 N 1.261(3) 0.8086(18) 0.195(2) 0.106(8) 1.0000 Uiso . . . . . .
In1 In 0.47290(8) 0.49165(7) 1.00555(7) 0.0215 1.0000 Uani . . . . . .
In2 In 0.63669(8) 0.73038(7) 0.85069(8) 0.0213 1.0000 Uani . . . . . .
In3 In 0.28153(7) 0.50307(7) 0.29235(7) 0.0193 1.0000 Uani . . . . . .
In4 In 0.01020(8) 0.26747(7) 0.30373(9) 0.0263 1.0000 Uani . . . . . .
In5 In 0.31133(8) 0.60350(7) 0.65582(8) 0.0210 1.0000 Uani . . . . . .
In6 In 0.97389(8) 0.51885(7) 0.50800(8) 0.0214 1.0000 Uani . . . . . .
In7 In 0.66350(8) 0.40600(7) 0.32037(8) 0.0200 1.0000 Uani . . . . . .
Se8 Se 0.44287(16) 0.30598(10) 0.95126(12) 0.0328 1.0000 Uani . . . . . .
Se9 Se 0.26364(13) 0.56932(11) 0.06485(12) 0.0305 1.0000 Uani . . . . . .
Se10 Se 0.67646(13) 0.53935(10) 0.15260(12) 0.0266 1.0000 Uani . . . . . .
Se11 Se 0.53505(11) 0.55652(9) 0.78495(10) 0.0173 1.0000 Uani . . . . . .
Se12 Se 0.88103(14) 0.68843(13) 0.87597(19) 0.0492 1.0000 Uani . . . . . .
Se13 Se 0.42201(11) 0.34395(9) 0.34987(10) 0.0190 1.0000 Uani . . . . . .
Se14 Se 0.36534(14) 0.64735(10) 0.43347(12) 0.0277 1.0000 Uani . . . . . .
Se15 Se 0.16221(13) 0.45503(10) 0.66476(13) 0.0296 1.0000 Uani . . . . . .
Se16 Se 0.03198(11) 0.46023(9) 0.28388(11) 0.0202 1.0000 Uani . . . . . .
Se17 Se 0.97407(15) 0.70722(10) 0.47031(14) 0.0349 1.0000 Uani . . . . . .
Se18 Se 0.76163(11) 0.25223(9) 0.21211(10) 0.0189 1.0000 Uani . . . . . .
Se19 Se 0.74697(13) 0.45898(12) 0.54406(12) 0.0327 1.0000 Uani . . . . . .
H31 H 1.1225 0.9724 0.1300 0.0864 1.0000 Uiso . . . . . .
H32 H 1.1413 0.9151 0.0063 0.0864 1.0000 Uiso . . . . . .
H41 H 1.1009 0.8095 0.2458 0.1047 1.0000 Uiso . . . . . .
H42 H 1.1161 0.7514 0.1217 0.1047 1.0000 Uiso . . . . . .
H21 H 0.9078 0.9450 0.0125 0.1019 1.0000 Uiso . . . . . .
H22 H 0.9153 0.8888 0.1409 0.1019 1.0000 Uiso . . . . . .
H23 H 0.9341 0.8315 0.0171 0.1019 1.0000 Uiso . . . . . .
H51 H 1.2901 0.7515 0.2448 0.1226 1.0000 Uiso . . . . . .
H52 H 1.2900 0.8667 0.2441 0.1226 1.0000 Uiso . . . . . .
H53 H 1.3052 0.8087 0.1201 0.1226 1.0000 Uiso . . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.06277(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
N2 . C3 . 1.55(3) yes
N2 . H21 . 0.956 no
N2 . H22 . 0.961 no
N2 . H23 . 0.965 no
C3 . C4 . 1.549(10) yes
C3 . H31 . 0.989 no
C3 . H32 . 0.968 no
C4 . N5 . 1.25(3) yes
C4 . H41 . 0.986 no
C4 . H42 . 0.991 no
N5 . H51 . 0.962 no
N5 . H52 . 0.970 no
N5 . H53 . 0.957 no
In1 . Se10 1_556 2.5577(15) yes
In1 . Se9 1_556 2.5356(16) yes
In1 . Se8 . 2.5754(16) yes
In1 . Se11 . 2.6376(14) yes
In2 . Se13 2_656 2.6350(14) yes
In2 . Se8 2_657 2.5457(16) yes
In2 . Se11 . 2.6270(14) yes
In2 . Se12 . 2.5666(16) yes
In3 . Se9 . 2.5585(14) yes
In3 . Se13 . 2.6200(14) yes
In3 . Se14 . 2.5447(15) yes
In3 . Se16 . 2.6280(14) yes
In4 . Se18 1_455 2.6486(14) yes
In4 . Se12 2_646 2.5439(18) yes
In4 . Se17 2_646 2.5167(18) yes
In4 . Se16 . 2.6143(15) yes
In5 . Se18 2_656 2.5992(14) yes
In5 . Se11 . 2.6292(13) yes
In5 . Se14 . 2.5477(15) yes
In5 . Se15 . 2.5287(15) yes
In6 . Se16 1_655 2.6315(14) yes
In6 . Se15 1_655 2.5639(15) yes
In6 . Se17 . 2.5664(16) yes
In6 . Se19 . 2.5409(15) yes
In7 . Se10 . 2.5396(15) yes
In7 . Se13 . 2.6751(14) yes
In7 . Se18 . 2.6210(14) yes
In7 . Se19 . 2.5359(15) yes
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C3 . N2 . H21 . 113.7 no
C3 . N2 . H22 . 110.5 no
H21 . N2 . H22 . 108.0 no
C3 . N2 . H23 . 109.4 no
H21 . N2 . H23 . 107.7 no
H22 . N2 . H23 . 107.3 no
N2 . C3 . C4 . 99.5(18) yes
N2 . C3 . H31 . 110.3 no
C4 . C3 . H31 . 114.5 no
N2 . C3 . H32 . 111.7 no
C4 . C3 . H32 . 116.1 no
H31 . C3 . H32 . 104.9 no
C3 . C4 . N5 . 112(2) yes
C3 . C4 . H41 . 115.7 no
N5 . C4 . H41 . 105.4 no
C3 . C4 . H42 . 114.5 no
N5 . C4 . H42 . 104.5 no
H41 . C4 . H42 . 103.4 no
C4 . N5 . H51 . 115.9 no
C4 . N5 . H52 . 108.7 no
H51 . N5 . H52 . 106.8 no
C4 . N5 . H53 . 109.9 no
H51 . N5 . H53 . 107.9 no
H52 . N5 . H53 . 107.2 no
Se10 1_556 In1 . Se9 1_556 114.17(5) yes
Se10 1_556 In1 . Se8 . 116.79(6) yes
Se9 1_556 In1 . Se8 . 111.73(6) yes
Se10 1_556 In1 . Se11 . 101.29(5) yes
Se9 1_556 In1 . Se11 . 112.14(5) yes
Se8 . In1 . Se11 . 99.09(5) yes
Se13 2_656 In2 . Se8 2_657 111.51(5) yes
Se13 2_656 In2 . Se11 . 104.61(5) yes
Se8 2_657 In2 . Se11 . 114.84(5) yes
Se13 2_656 In2 . Se12 . 110.47(5) yes
Se8 2_657 In2 . Se12 . 113.63(7) yes
Se11 . In2 . Se12 . 101.00(6) yes
Se9 . In3 . Se13 . 119.10(5) yes
Se9 . In3 . Se14 . 105.87(5) yes
Se13 . In3 . Se14 . 110.04(5) yes
Se9 . In3 . Se16 . 94.17(5) yes
Se13 . In3 . Se16 . 110.06(5) yes
Se14 . In3 . Se16 . 117.18(5) yes
Se18 1_455 In4 . Se12 2_646 100.35(5) yes
Se18 1_455 In4 . Se17 2_646 106.56(5) yes
Se12 2_646 In4 . Se17 2_646 126.07(7) yes
Se18 1_455 In4 . Se16 . 97.78(5) yes
Se12 2_646 In4 . Se16 . 107.83(6) yes
Se17 2_646 In4 . Se16 . 113.51(5) yes
Se18 2_656 In5 . Se11 . 101.13(4) yes
Se18 2_656 In5 . Se14 . 115.09(5) yes
Se11 . In5 . Se14 . 105.71(5) yes
Se18 2_656 In5 . Se15 . 112.11(5) yes
Se11 . In5 . Se15 . 107.05(5) yes
Se14 . In5 . Se15 . 114.30(5) yes
Se16 1_655 In6 . Se15 1_655 104.76(5) yes
Se16 1_655 In6 . Se17 . 98.72(5) yes
Se15 1_655 In6 . Se17 . 114.75(5) yes
Se16 1_655 In6 . Se19 . 110.04(5) yes
Se15 1_655 In6 . Se19 . 116.19(6) yes
Se17 . In6 . Se19 . 110.65(6) yes
Se10 . In7 . Se13 . 114.94(5) yes
Se10 . In7 . Se18 . 101.53(5) yes
Se13 . In7 . Se18 . 102.24(4) yes
Se10 . In7 . Se19 . 114.69(5) yes
Se13 . In7 . Se19 . 101.85(5) yes
Se18 . In7 . Se19 . 121.53(5) yes
In1 . Se8 . In2 2_647 104.20(5) yes
In3 . Se9 . In1 1_554 96.45(5) yes
In1 1_554 Se10 . In7 . 98.51(5) yes
In1 . Se11 . In5 . 104.96(5) yes
In1 . Se11 . In2 . 100.81(5) yes
In5 . Se11 . In2 . 103.09(5) yes
In2 . Se12 . In4 2_656 109.63(6) yes
In7 . Se13 . In2 2_646 102.89(4) yes
In7 . Se13 . In3 . 102.44(4) yes
In2 2_646 Se13 . In3 . 102.30(5) yes
In5 . Se14 . In3 . 105.82(5) yes
In6 1_455 Se15 . In5 . 97.58(5) yes
In6 1_455 Se16 . In3 . 102.69(5) yes
In6 1_455 Se16 . In4 . 101.25(5) yes
In3 . Se16 . In4 . 107.88(5) yes
In6 . Se17 . In4 2_656 99.86(6) yes
In4 1_655 Se18 . In7 . 100.48(5) yes
In4 1_655 Se18 . In5 2_646 100.75(5) yes
In7 . Se18 . In5 2_646 103.00(4) yes
In6 . Se19 . In7 . 100.03(5) yes


_iucr_refine_instruction_details_constraints 
;
#
# Punched on 17/08/13 at 09:21:24
#
#LIST     12                                                                    
BLOCK SCALE 
CONT N(1, X'S, U[ISO]) UNTIL N(5) 
CONT IN (1, X'S, U'S) UNTIL SE(19) 
CONT ENANTIO 
END                                                                             
;


_iucr_refine_instruction_details_restraints 
;
#
# Punched on 17/08/13 at 09:21:24
#
#LIST     16                                                                    
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
DIST 1.54 0.01 = C(4) TO C(3) 
END                                                                             
;
_database_code_depnum_ccdc_archive 'CCDC 1023696'
