#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/24/4302456.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4302456
loop_
_publ_author_name
'Jocelyn Alcántara-García'
'Vojtech Jancik'
'Joaquín Barroso'
'Sandra Hidalgo-Bonilla'
'Raymundo Cea-Olivares'
'Rubén A. Toscano'
'Mónica Moya-Cabrera'
_publ_section_title
;
Coordination Diversity of Aluminum Centers Molded by Triazole Based
Chalcogen Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5874
_journal_page_last               5883
_journal_paper_doi               10.1021/ic900166u
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C78 H60 Al N9 P6 Se6, C7 H8'
_chemical_formula_sum            'C85 H68 Al N9 P6 Se6'
_chemical_formula_weight         1902.04
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                115.85(2)
_cell_angle_beta                 90.51(2)
_cell_angle_gamma                112.88(2)
_cell_formula_units_Z            2
_cell_length_a                   16.048(2)
_cell_length_b                   16.886(2)
_cell_length_c                   18.437(3)
_cell_measurement_reflns_used    9121
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.33
_cell_measurement_theta_min      2.23
_cell_volume                     4045.4(15)
_computing_cell_refinement       'Bruker AXS SAINT (v 7.01A, Bruker 2003)'
_computing_data_collection       'SMART V 5.625 (Bruker, 1999)'
_computing_data_reduction        'Bruker AXS SAINT (v 7.01A, Bruker 2003)'
_computing_molecular_graphics    'Bruker AXS SHELXTL (v 6.12)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 0.661
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Smart Apex CCD diffractometer'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_sigmaI/netI    0.0461
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            55802
_diffrn_reflns_theta_full        25.39
_diffrn_reflns_theta_max         25.39
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    2.894
_exptl_absorpt_correction_T_max  0.8501
_exptl_absorpt_correction_T_min  0.5507
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, Sheldrick 1996'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1896
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.440
_refine_diff_density_min         -0.611
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1074
_refine_ls_number_reflns         14792
_refine_ls_number_restraints     653
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0394
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0584P)²+0.3186P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0968
_refine_ls_wR_factor_ref         0.1044
_reflns_number_gt                11682
_reflns_number_total             14792
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900166u_si_007.cif
_cod_data_source_block           Compound9
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        4045(2)
_cod_original_sg_symbol_Hall     -P1
_cod_database_code               4302456
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.64487(7) 0.19118(7) 0.15604(6) 0.0231(2) Uani 1 1 d . . .
Se1 Se 0.50382(2) 0.17475(2) 0.07471(2) 0.02708(9) Uani 1 1 d . . .
N1 N 0.71895(18) 0.3159(2) 0.15540(17) 0.0247(6) Uani 1 1 d . . .
C1 C 0.6946(2) 0.3635(2) 0.12291(19) 0.0228(7) Uani 1 1 d . . .
P2 P 0.79660(7) 0.56023(7) 0.13812(6) 0.0323(2) Uani 1 1 d . . .
N2 N 0.80812(19) 0.3702(2) 0.19502(19) 0.0314(7) Uani 1 1 d . . .
Se2 Se 0.74690(3) 0.54618(3) 0.02555(3) 0.05220(13) Uani 1 1 d . . .
C2 C 0.7724(2) 0.4501(2) 0.1440(2) 0.0273(8) Uani 1 1 d . . .
Se3 Se 0.68387(2) 0.09646(3) 0.02004(2) 0.02674(9) Uani 1 1 d . . .
P3 P 0.80484(6) 0.10274(6) 0.07921(5) 0.02397(19) Uani 1 1 d . . .
N3 N 0.84161(19) 0.4513(2) 0.18876(19) 0.0314(7) Uani 1 1 d . . .
N4 N 0.75570(18) 0.20354(19) 0.21619(16) 0.0235(6) Uani 1 1 d . . .
Se4 Se 1.04080(3) 0.12836(3) 0.21176(3) 0.04480(12) Uani 1 1 d . . .
P4 P 1.01823(6) 0.25412(7) 0.26982(6) 0.0310(2) Uani 1 1 d . . .
N5 N 0.78220(19) 0.2591(2) 0.29858(17) 0.0300(7) Uani 1 1 d . . .
Se5 Se 0.54437(2) 0.02489(2) 0.14357(2) 0.02703(9) Uani 1 1 d . . .
P5 P 0.50916(6) 0.08461(6) 0.26205(5) 0.0265(2) Uani 1 1 d . . .
N6 N 0.8677(2) 0.2765(2) 0.32343(18) 0.0314(7) Uani 1 1 d . . .
Se6 Se 0.44922(3) 0.19373(3) 0.48256(3) 0.05174(13) Uani 1 1 d . . .
P6 P 0.57579(7) 0.30085(7) 0.48728(6) 0.0327(2) Uani 1 1 d . . .
N7 N 0.61153(19) 0.2545(2) 0.26158(17) 0.0253(6) Uani 1 1 d . . .
N8 N 0.65085(19) 0.3523(2) 0.30726(18) 0.0288(6) Uani 1 1 d . . .
C9 C 0.5778(3) 0.2771(3) -0.0405(2) 0.0320(8) Uani 1 1 d . . .
N9 N 0.6405(2) 0.3765(2) 0.38373(18) 0.0305(7) Uani 1 1 d . . .
P1 P 0.57760(6) 0.30590(7) 0.06558(5) 0.0255(2) Uani 1 1 d D A .
C3 C 0.5290(2) 0.3921(3) 0.1082(2) 0.0320(8) Uani 1 1 d D . .
C4 C 0.5304(7) 0.4321(6) 0.1899(4) 0.0485(19) Uani 0.606(10) 1 d PDU A 1
H4A H 0.5572 0.4151 0.2238 0.058 Uiso 0.606(10) 1 calc PR A 1
C5 C 0.4932(7) 0.4972(7) 0.2236(5) 0.0532(18) Uani 0.606(10) 1 d PDU A 1
H5A H 0.4917 0.5237 0.2805 0.064 Uiso 0.606(10) 1 calc PR A 1
C6 C 0.4576(12) 0.5241(12) 0.1740(8) 0.0523(18) Uani 0.606(10) 1 d PDU A 1
H6A H 0.4345 0.5716 0.1979 0.063 Uiso 0.606(10) 1 calc PR A 1
C7 C 0.4554(7) 0.4829(7) 0.0909(6) 0.0492(18) Uani 0.606(10) 1 d PDU A 1
H7A H 0.4281 0.4993 0.0569 0.059 Uiso 0.606(10) 1 calc PR A 1
C8 C 0.4928(6) 0.4178(6) 0.0576(5) 0.0405(19) Uani 0.606(10) 1 d PDU A 1
H8A H 0.4941 0.3906 0.0006 0.049 Uiso 0.606(10) 1 calc PR A 1
C4A C 0.4845(9) 0.3965(10) 0.1753(7) 0.047(3) Uani 0.394(10) 1 d PDU A 2
H4AA H 0.4834 0.3554 0.1980 0.056 Uiso 0.394(10) 1 calc PR A 2
C5A C 0.4431(10) 0.4582(10) 0.2085(8) 0.051(2) Uani 0.394(10) 1 d PDU A 2
H5AA H 0.4117 0.4573 0.2517 0.061 Uiso 0.394(10) 1 calc PR A 2
C6A C 0.4474(19) 0.5213(18) 0.1787(14) 0.053(2) Uani 0.394(10) 1 d PDU A 2
H6AA H 0.4233 0.5678 0.2038 0.064 Uiso 0.394(10) 1 calc PR A 2
C7A C 0.4869(10) 0.5159(10) 0.1126(10) 0.051(2) Uani 0.394(10) 1 d PDU A 2
H7AA H 0.4889 0.5581 0.0907 0.062 Uiso 0.394(10) 1 calc PR A 2
C8A C 0.5241(11) 0.4501(10) 0.0767(10) 0.049(3) Uani 0.394(10) 1 d PDU A 2
H8AA H 0.5471 0.4451 0.0284 0.058 Uiso 0.394(10) 1 calc PR A 2
C10 C 0.4929(3) 0.2277(4) -0.0947(3) 0.0563(12) Uani 1 1 d . . .
H10A H 0.4375 0.2058 -0.0763 0.068 Uiso 1 1 calc R . .
C11 C 0.4885(4) 0.2101(4) -0.1757(3) 0.0730(16) Uani 1 1 d . . .
H11A H 0.4302 0.1768 -0.2126 0.088 Uiso 1 1 calc R . .
C12 C 0.5684(4) 0.2408(3) -0.2024(3) 0.0622(14) Uani 1 1 d . . .
H12A H 0.5654 0.2318 -0.2571 0.075 Uiso 1 1 calc R . .
C13 C 0.6517(4) 0.2839(4) -0.1510(3) 0.0624(14) Uani 1 1 d . . .
H13A H 0.7069 0.3025 -0.1705 0.075 Uiso 1 1 calc R . .
C14 C 0.6566(3) 0.3009(3) -0.0703(3) 0.0467(10) Uani 1 1 d . . .
H14A H 0.7152 0.3295 -0.0352 0.056 Uiso 1 1 calc R . .
C15 C 0.7547(3) 0.6266(3) 0.2231(3) 0.0441(10) Uani 1 1 d . . .
C16 C 0.7539(4) 0.6146(4) 0.2925(3) 0.0802(17) Uani 1 1 d . . .
H16A H 0.7747 0.5702 0.2951 0.096 Uiso 1 1 calc R . .
C17 C 0.7234(5) 0.6663(6) 0.3580(4) 0.112(3) Uani 1 1 d . . .
H17A H 0.7241 0.6588 0.4061 0.134 Uiso 1 1 calc R . .
C18 C 0.6914(5) 0.7297(5) 0.3530(5) 0.098(2) Uani 1 1 d . . .
H18A H 0.6694 0.7654 0.3977 0.118 Uiso 1 1 calc R . .
C19 C 0.6915(5) 0.7404(5) 0.2865(5) 0.100(2) Uani 1 1 d . . .
H19A H 0.6695 0.7841 0.2840 0.120 Uiso 1 1 calc R . .
C20 C 0.7227(4) 0.6898(4) 0.2203(4) 0.0702(15) Uani 1 1 d . . .
H20A H 0.7219 0.6988 0.1729 0.084 Uiso 1 1 calc R . .
C21 C 0.9221(3) 0.6223(3) 0.1636(3) 0.0405(10) Uani 1 1 d . . .
C22 C 0.9716(3) 0.5783(4) 0.1122(3) 0.0582(13) Uani 1 1 d . . .
H22A H 0.9389 0.5144 0.0670 0.070 Uiso 1 1 calc R . .
C23 C 1.0657(4) 0.6242(5) 0.1250(4) 0.0704(15) Uani 1 1 d . . .
H23A H 1.0985 0.5925 0.0902 0.084 Uiso 1 1 calc R . .
C24 C 1.1111(4) 0.7159(5) 0.1883(4) 0.0762(17) Uani 1 1 d . . .
H24A H 1.1764 0.7490 0.1962 0.091 Uiso 1 1 calc R . .
C25 C 1.0685(4) 0.7613(4) 0.2397(4) 0.090(2) Uani 1 1 d . . .
H25A H 1.1028 0.8250 0.2846 0.108 Uiso 1 1 calc R . .
C26 C 0.9696(3) 0.7128(4) 0.2266(4) 0.0773(17) Uani 1 1 d . . .
H26A H 0.9378 0.7450 0.2626 0.093 Uiso 1 1 calc R . .
C27 C 0.8268(2) 0.1838(2) 0.1873(2) 0.0241(7) Uani 1 1 d . . .
C28 C 0.8987(2) 0.2312(2) 0.2560(2) 0.0263(7) Uani 1 1 d . . .
C29 C 0.9028(2) 0.1464(3) 0.0373(2) 0.0280(8) Uani 1 1 d . . .
C30 C 0.9262(3) 0.2357(3) 0.0385(2) 0.0365(9) Uani 1 1 d . . .
H30A H 0.8933 0.2732 0.0638 0.044 Uiso 1 1 calc R . .
C31 C 0.9974(3) 0.2691(3) 0.0026(3) 0.0413(10) Uani 1 1 d . . .
H31A H 1.0143 0.3305 0.0042 0.050 Uiso 1 1 calc R . .
C32 C 1.0446(3) 0.2143(3) -0.0357(3) 0.0422(10) Uani 1 1 d . . .
H32A H 1.0929 0.2374 -0.0611 0.051 Uiso 1 1 calc R . .
C33 C 1.0212(3) 0.1260(3) -0.0369(2) 0.0411(10) Uani 1 1 d . . .
H33A H 1.0536 0.0884 -0.0632 0.049 Uiso 1 1 calc R . .
C34 C 0.9507(2) 0.0916(3) -0.0001(2) 0.0335(8) Uani 1 1 d . . .
H34A H 0.9354 0.0311 -0.0005 0.040 Uiso 1 1 calc R . .
C35 C 0.7821(2) -0.0166(2) 0.0646(2) 0.0283(8) Uani 1 1 d . . .
C36 C 0.7524(3) -0.0944(3) -0.0150(3) 0.0387(9) Uani 1 1 d . . .
H36A H 0.7475 -0.0831 -0.0607 0.046 Uiso 1 1 calc R . .
C37 C 0.7297(3) -0.1884(3) -0.0284(3) 0.0478(11) Uani 1 1 d . . .
H37A H 0.7090 -0.2415 -0.0831 0.057 Uiso 1 1 calc R . .
C38 C 0.7375(3) -0.2045(3) 0.0377(3) 0.0486(11) Uani 1 1 d . . .
H38A H 0.7223 -0.2689 0.0285 0.058 Uiso 1 1 calc R . .
C39 C 0.7665(3) -0.1294(3) 0.1160(3) 0.0459(11) Uani 1 1 d . . .
H39A H 0.7708 -0.1418 0.1611 0.055 Uiso 1 1 calc R . .
C40 C 0.7899(3) -0.0347(3) 0.1308(3) 0.0372(9) Uani 1 1 d . . .
H40A H 0.8110 0.0176 0.1858 0.045 Uiso 1 1 calc R . .
C41 C 1.0714(2) 0.3417(3) 0.2332(2) 0.0352(9) Uani 1 1 d . . .
C42 C 1.0370(3) 0.4078(3) 0.2397(2) 0.0399(9) Uani 1 1 d . . .
H42A H 0.9836 0.4057 0.2622 0.048 Uiso 1 1 calc R . .
C43 C 1.0793(3) 0.4760(3) 0.2140(3) 0.0544(12) Uani 1 1 d . . .
H43A H 1.0556 0.5212 0.2188 0.065 Uiso 1 1 calc R . .
C44 C 1.1571(3) 0.4780(4) 0.1809(3) 0.0624(13) Uani 1 1 d . . .
H44A H 1.1874 0.5257 0.1638 0.075 Uiso 1 1 calc R . .
C45 C 1.1908(3) 0.4116(4) 0.1726(3) 0.0625(13) Uani 1 1 d . . .
H45A H 1.2433 0.4127 0.1489 0.075 Uiso 1 1 calc R . .
C46 C 1.1487(3) 0.3440(3) 0.1986(3) 0.0457(10) Uani 1 1 d . . .
H46A H 1.1721 0.2984 0.1930 0.055 Uiso 1 1 calc R . .
C47 C 1.0567(2) 0.3201(3) 0.3819(2) 0.0360(9) Uani 1 1 d . . .
C48 C 1.0645(4) 0.2716(4) 0.4230(3) 0.0677(15) Uani 1 1 d . . .
H48A H 1.0541 0.2052 0.3928 0.081 Uiso 1 1 calc R . .
C49 C 1.0876(5) 0.3194(5) 0.5090(4) 0.093(2) Uani 1 1 d . . .
H49A H 1.0910 0.2848 0.5371 0.112 Uiso 1 1 calc R . .
C50 C 1.1055(4) 0.4159(4) 0.5532(3) 0.0743(16) Uani 1 1 d . . .
H50A H 1.1227 0.4486 0.6118 0.089 Uiso 1 1 calc R . .
C51 C 1.0986(3) 0.4649(4) 0.5127(3) 0.0537(12) Uani 1 1 d . . .
H51A H 1.1118 0.5321 0.5432 0.064 Uiso 1 1 calc R . .
C52 C 1.0724(3) 0.4173(3) 0.4274(3) 0.0451(10) Uani 1 1 d . . .
H52A H 1.0651 0.4511 0.3999 0.054 Uiso 1 1 calc R . .
C53 C 0.5725(2) 0.2146(2) 0.3105(2) 0.0249(7) Uani 1 1 d . . .
C54 C 0.5920(2) 0.2929(3) 0.3881(2) 0.0275(8) Uani 1 1 d . . .
C55 C 0.5422(3) 0.0406(3) 0.3252(2) 0.0367(9) Uani 1 1 d . . .
C56 C 0.6345(3) 0.0591(3) 0.3394(3) 0.0547(12) Uani 1 1 d . . .
H56A H 0.6770 0.0951 0.3173 0.066 Uiso 1 1 calc R . .
C57 C 0.6653(4) 0.0257(4) 0.3859(3) 0.0740(16) Uani 1 1 d . . .
H57A H 0.7290 0.0409 0.3978 0.089 Uiso 1 1 calc R . .
C58 C 0.6023(5) -0.0295(4) 0.4141(3) 0.0752(17) Uani 1 1 d . . .
H58A H 0.6225 -0.0551 0.4437 0.090 Uiso 1 1 calc R . .
C59 C 0.5110(4) -0.0490(3) 0.4010(3) 0.0598(14) Uani 1 1 d . . .
H59A H 0.4687 -0.0868 0.4220 0.072 Uiso 1 1 calc R . .
C60 C 0.4798(3) -0.0128(3) 0.3563(2) 0.0453(10) Uani 1 1 d . . .
H60A H 0.4167 -0.0250 0.3476 0.054 Uiso 1 1 calc R . .
C61 C 0.3871(2) 0.0529(3) 0.2462(2) 0.0314(8) Uani 1 1 d . . .
C62 C 0.3250(3) -0.0433(3) 0.1961(2) 0.0412(10) Uani 1 1 d . . .
H62A H 0.3459 -0.0930 0.1758 0.049 Uiso 1 1 calc R . .
C63 C 0.2318(3) -0.0674(3) 0.1754(3) 0.0498(12) Uani 1 1 d . . .
H63A H 0.1890 -0.1338 0.1414 0.060 Uiso 1 1 calc R . .
C64 C 0.2013(3) 0.0029(4) 0.2033(3) 0.0560(12) Uani 1 1 d . . .
H64A H 0.1376 -0.0142 0.1880 0.067 Uiso 1 1 calc R . .
C65 C 0.2623(3) 0.0985(4) 0.2536(4) 0.0692(15) Uani 1 1 d . . .
H65A H 0.2409 0.1478 0.2736 0.083 Uiso 1 1 calc R . .
C66 C 0.3547(3) 0.1232(3) 0.2750(3) 0.0549(12) Uani 1 1 d . . .
H66A H 0.3967 0.1896 0.3103 0.066 Uiso 1 1 calc R . .
C67 C 0.6759(3) 0.2963(3) 0.5273(2) 0.0355(9) Uani 1 1 d . . .
C68 C 0.7530(3) 0.3069(3) 0.4923(2) 0.0428(10) Uani 1 1 d . . .
H68A H 0.7535 0.3161 0.4450 0.051 Uiso 1 1 calc R . .
C69 C 0.8289(3) 0.3043(3) 0.5250(3) 0.0539(12) Uani 1 1 d . . .
H69A H 0.8815 0.3122 0.5006 0.065 Uiso 1 1 calc R . .
C70 C 0.8280(4) 0.2903(4) 0.5929(3) 0.0626(13) Uani 1 1 d . . .
H70A H 0.8799 0.2879 0.6153 0.075 Uiso 1 1 calc R . .
C71 C 0.7527(4) 0.2797(4) 0.6286(3) 0.0741(16) Uani 1 1 d . . .
H71A H 0.7530 0.2703 0.6758 0.089 Uiso 1 1 calc R . .
C72 C 0.6764(3) 0.2826(3) 0.5969(3) 0.0529(11) Uani 1 1 d . . .
H72A H 0.6244 0.2754 0.6221 0.063 Uiso 1 1 calc R . .
C73 C 0.5886(3) 0.4244(3) 0.5495(2) 0.0363(9) Uani 1 1 d . . .
C74 C 0.5099(3) 0.4388(3) 0.5605(2) 0.0463(10) Uani 1 1 d . . .
H74A H 0.4504 0.3847 0.5378 0.056 Uiso 1 1 calc R . .
C75 C 0.5187(4) 0.5338(4) 0.6055(3) 0.0641(15) Uani 1 1 d . . .
H75A H 0.4650 0.5449 0.6136 0.077 Uiso 1 1 calc R . .
C76 C 0.6054(5) 0.6117(4) 0.6382(3) 0.0730(16) Uani 1 1 d . . .
H76A H 0.6111 0.6763 0.6690 0.088 Uiso 1 1 calc R . .
C77 C 0.6832(4) 0.5970(4) 0.6268(3) 0.0734(16) Uani 1 1 d . . .
H77A H 0.7426 0.6511 0.6494 0.088 Uiso 1 1 calc R . .
C78 C 0.6752(3) 0.5036(3) 0.5827(3) 0.0557(12) Uani 1 1 d . . .
H78A H 0.7293 0.4933 0.5748 0.067 Uiso 1 1 calc R . .
C79 C 0.0090(7) -0.0356(7) 0.3739(5) 0.0791(18) Uani 0.72(2) 1 d PDU B 1
C80 C -0.0059(8) -0.0959(7) 0.4108(6) 0.082(2) Uani 0.72(2) 1 d PDU B 1
H80A H -0.0670 -0.1388 0.4079 0.098 Uiso 0.72(2) 1 calc PR B 1
C81 C 0.0716(10) -0.0918(8) 0.4524(6) 0.093(2) Uani 0.72(2) 1 d PDU B 1
H81A H 0.0620 -0.1323 0.4776 0.112 Uiso 0.72(2) 1 calc PR B 1
C82 C 0.1614(9) -0.0295(9) 0.4571(6) 0.107(3) Uani 0.72(2) 1 d PDU B 1
H82A H 0.2128 -0.0278 0.4848 0.128 Uiso 0.72(2) 1 calc PR B 1
C83 C 0.1754(7) 0.0298(9) 0.4213(8) 0.096(3) Uani 0.72(2) 1 d PDU B 1
H83A H 0.2365 0.0734 0.4248 0.115 Uiso 0.72(2) 1 calc PR B 1
C84 C 0.0995(7) 0.0255(9) 0.3800(7) 0.086(2) Uani 0.72(2) 1 d PDU B 1
H84A H 0.1103 0.0661 0.3548 0.104 Uiso 0.72(2) 1 calc PR B 1
C85 C -0.0713(7) -0.0385(10) 0.3300(8) 0.099(3) Uani 0.72(2) 1 d PDU B 1
H85A H -0.1290 -0.0872 0.3314 0.149 Uiso 0.72(2) 1 calc PR B 1
H85B H -0.0666 -0.0563 0.2725 0.149 Uiso 0.72(2) 1 calc PR B 1
H85C H -0.0712 0.0260 0.3571 0.149 Uiso 0.72(2) 1 calc PR B 1
C79A C 0.0140(16) -0.0390(17) 0.3798(15) 0.087(3) Uani 0.28(2) 1 d PDU B 2
C80A C 0.024(2) -0.0808(19) 0.4280(18) 0.092(3) Uani 0.28(2) 1 d PDU B 2
H80B H -0.0291 -0.1230 0.4370 0.110 Uiso 0.28(2) 1 calc PR B 2
C81A C 0.113(2) -0.061(2) 0.4635(17) 0.102(4) Uani 0.28(2) 1 d PDU B 2
H81B H 0.1208 -0.0891 0.4964 0.122 Uiso 0.28(2) 1 calc PR B 2
C82A C 0.1892(19) 0.001(2) 0.4484(16) 0.101(4) Uani 0.28(2) 1 d PDU B 2
H82B H 0.2497 0.0158 0.4715 0.121 Uiso 0.28(2) 1 calc PR B 2
C83A C 0.1792(16) 0.043(2) 0.4010(19) 0.094(4) Uani 0.28(2) 1 d PDU B 2
H83B H 0.2326 0.0850 0.3921 0.113 Uiso 0.28(2) 1 calc PR B 2
C84A C 0.0912(18) 0.023(2) 0.3658(18) 0.089(3) Uani 0.28(2) 1 d PDU B 2
H84B H 0.0844 0.0514 0.3329 0.107 Uiso 0.28(2) 1 calc PR B 2
C85A C -0.0814(17) -0.063(3) 0.345(2) 0.097(6) Uani 0.28(2) 1 d PDU B 2
H85D H -0.0790 -0.0262 0.3155 0.146 Uiso 0.28(2) 1 calc PR B 2
H85E H -0.1143 -0.0458 0.3896 0.146 Uiso 0.28(2) 1 calc PR B 2
H85F H -0.1142 -0.1333 0.3064 0.146 Uiso 0.28(2) 1 calc PR B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N7 Al1 N4 89.79(12) . . ?
N7 Al1 N1 93.91(12) . . ?
N4 Al1 N1 90.60(12) . . ?
N7 Al1 Se5 89.81(9) . . ?
N4 Al1 Se5 92.72(9) . . ?
N1 Al1 Se5 175.02(9) . . ?
N7 Al1 Se1 91.75(9) . . ?
N4 Al1 Se1 178.34(9) . . ?
N1 Al1 Se1 88.69(9) . . ?
Se5 Al1 Se1 87.89(4) . . ?
N7 Al1 Se3 175.40(9) . . ?
N4 Al1 Se3 88.99(9) . . ?
N1 Al1 Se3 90.54(9) . . ?
Se5 Al1 Se3 85.82(4) . . ?
Se1 Al1 Se3 89.51(4) . . ?
P1 Se1 Al1 94.95(4) . . ?
N2 N1 C1 108.5(3) . . ?
N2 N1 Al1 120.6(2) . . ?
C1 N1 Al1 130.8(2) . . ?
N1 C1 C2 106.8(3) . . ?
N1 C1 P1 117.7(2) . . ?
C2 C1 P1 135.5(3) . . ?
C15 P2 C2 103.33(18) . . ?
C15 P2 C21 108.2(2) . . ?
C2 P2 C21 103.04(17) . . ?
C15 P2 Se2 113.82(14) . . ?
C2 P2 Se2 117.88(12) . . ?
C21 P2 Se2 109.72(13) . . ?
N3 N2 N1 109.6(3) . . ?
N3 C2 C1 106.9(3) . . ?
N3 C2 P2 116.5(2) . . ?
C1 C2 P2 136.0(3) . . ?
P3 Se3 Al1 94.21(4) . . ?
C27 P3 C35 108.81(16) . . ?
C27 P3 C29 110.37(16) . . ?
C35 P3 C29 110.06(16) . . ?
C27 P3 Se3 107.67(11) . . ?
C35 P3 Se3 109.58(12) . . ?
C29 P3 Se3 110.31(12) . . ?
N2 N3 C2 108.1(3) . . ?
N5 N4 C27 108.3(3) . . ?
N5 N4 Al1 120.1(2) . . ?
C27 N4 Al1 129.6(2) . . ?
C28 P4 C41 103.61(16) . . ?
C28 P4 C47 102.51(17) . . ?
C41 P4 C47 106.93(18) . . ?
C28 P4 Se4 114.53(12) . . ?
C41 P4 Se4 113.88(13) . . ?
C47 P4 Se4 114.19(13) . . ?
N6 N5 N4 109.9(3) . . ?
P5 Se5 Al1 94.17(4) . . ?
C53 P5 C55 109.11(17) . . ?
C53 P5 C61 108.79(16) . . ?
C55 P5 C61 112.48(18) . . ?
C53 P5 Se5 107.76(11) . . ?
C55 P5 Se5 109.77(13) . . ?
C61 P5 Se5 108.81(12) . . ?
N5 N6 C28 108.3(3) . . ?
C54 P6 C67 104.63(17) . . ?
C54 P6 C73 104.06(17) . . ?
C67 P6 C73 106.55(18) . . ?
C54 P6 Se6 113.84(12) . . ?
C67 P6 Se6 113.75(13) . . ?
C73 P6 Se6 113.11(14) . . ?
N8 N7 C53 108.5(3) . . ?
N8 N7 Al1 120.7(2) . . ?
C53 N7 Al1 128.0(2) . . ?
N9 N8 N7 109.6(3) . . ?
C14 C9 C10 118.5(4) . . ?
C14 C9 P1 123.9(3) . . ?
C10 C9 P1 117.6(3) . . ?
N8 N9 C54 108.3(3) . . ?
C9 P1 C1 109.78(16) . . ?
C9 P1 C3 108.02(16) . . ?
C1 P1 C3 107.93(16) . . ?
C9 P1 Se1 110.43(12) . . ?
C1 P1 Se1 107.70(11) . . ?
C3 P1 Se1 112.94(12) . . ?
C4 C3 C8A 111.5(8) . . ?
C4 C3 C8 121.4(6) . . ?
C8A C3 C4A 115.3(8) . . ?
C8 C3 C4A 113.0(7) . . ?
C4 C3 P1 118.5(4) . . ?
C8A C3 P1 124.9(6) . . ?
C8 C3 P1 120.0(4) . . ?
C4A C3 P1 119.6(5) . . ?
C3 C4 C5 119.6(6) . . ?
C4 C5 C6 119.6(8) . . ?
C7 C6 C5 120.8(9) . . ?
C8 C7 C6 119.3(8) . . ?
C7 C8 C3 119.2(7) . . ?
C5A C4A C3 122.3(9) . . ?
C4A C5A C6A 119.7(11) . . ?
C7A C6A C5A 118.8(13) . . ?
C6A C7A C8A 121.1(12) . . ?
C3 C8A C7A 122.4(11) . . ?
C9 C10 C11 120.2(4) . . ?
C12 C11 C10 119.9(5) . . ?
C13 C12 C11 120.1(4) . . ?
C12 C13 C14 120.3(5) . . ?
C9 C14 C13 120.7(4) . . ?
C20 C15 C16 118.5(5) . . ?
C20 C15 P2 120.9(4) . . ?
C16 C15 P2 120.6(4) . . ?
C17 C16 C15 120.7(6) . . ?
C16 C17 C18 119.2(7) . . ?
C19 C18 C17 120.0(6) . . ?
C18 C19 C20 121.8(6) . . ?
C15 C20 C19 119.8(6) . . ?
C26 C21 C22 117.9(4) . . ?
C26 C21 P2 122.6(4) . . ?
C22 C21 P2 119.2(3) . . ?
C23 C22 C21 121.9(5) . . ?
C24 C23 C22 118.4(6) . . ?
C25 C24 C23 122.7(5) . . ?
C24 C25 C26 118.9(5) . . ?
C21 C26 C25 120.1(5) . . ?
N4 C27 C28 106.2(3) . . ?
N4 C27 P3 116.6(2) . . ?
C28 C27 P3 137.0(3) . . ?
N6 C28 C27 107.2(3) . . ?
N6 C28 P4 118.1(3) . . ?
C27 C28 P4 134.2(3) . . ?
C34 C29 C30 120.1(3) . . ?
C34 C29 P3 122.1(3) . . ?
C30 C29 P3 117.6(3) . . ?
C31 C30 C29 119.4(4) . . ?
C30 C31 C32 120.8(4) . . ?
C33 C32 C31 119.7(4) . . ?
C32 C33 C34 120.6(4) . . ?
C33 C34 C29 119.3(4) . . ?
C36 C35 C40 118.8(3) . . ?
C36 C35 P3 119.0(3) . . ?
C40 C35 P3 122.2(3) . . ?
C37 C36 C35 120.5(4) . . ?
C38 C37 C36 119.6(4) . . ?
C39 C38 C37 120.7(4) . . ?
C38 C39 C40 120.6(4) . . ?
C39 C40 C35 119.7(4) . . ?
C42 C41 C46 119.2(4) . . ?
C42 C41 P4 121.0(3) . . ?
C46 C41 P4 119.9(3) . . ?
C43 C42 C41 120.7(4) . . ?
C42 C43 C44 119.1(4) . . ?
C45 C44 C43 120.6(4) . . ?
C46 C45 C44 120.1(4) . . ?
C45 C46 C41 120.3(4) . . ?
C48 C47 C52 118.9(4) . . ?
C48 C47 P4 119.6(3) . . ?
C52 C47 P4 121.3(3) . . ?
C47 C48 C49 120.1(5) . . ?
C50 C49 C48 120.5(5) . . ?
C51 C50 C49 119.6(5) . . ?
C50 C51 C52 120.4(5) . . ?
C51 C52 C47 120.3(4) . . ?
N7 C53 C54 105.8(3) . . ?
N7 C53 P5 117.1(2) . . ?
C54 C53 P5 137.0(3) . . ?
N9 C54 C53 107.9(3) . . ?
N9 C54 P6 119.1(3) . . ?
C53 C54 P6 132.7(3) . . ?
C60 C55 C56 119.9(4) . . ?
C60 C55 P5 123.1(3) . . ?
C56 C55 P5 117.0(3) . . ?
C55 C56 C57 120.7(4) . . ?
C58 C57 C56 118.6(5) . . ?
C57 C58 C59 121.9(5) . . ?
C58 C59 C60 119.7(4) . . ?
C55 C60 C59 119.1(5) . . ?
C66 C61 C62 118.9(4) . . ?
C66 C61 P5 121.8(3) . . ?
C62 C61 P5 118.9(3) . . ?
C61 C62 C63 119.7(4) . . ?
C64 C63 C62 120.7(4) . . ?
C63 C64 C65 120.0(4) . . ?
C64 C65 C66 119.9(5) . . ?
C65 C66 C61 120.9(4) . . ?
C68 C67 C72 118.7(4) . . ?
C68 C67 P6 122.5(3) . . ?
C72 C67 P6 118.8(3) . . ?
C69 C68 C67 121.1(4) . . ?
C70 C69 C68 119.5(5) . . ?
C71 C70 C69 120.5(5) . . ?
C70 C71 C72 120.7(5) . . ?
C71 C72 C67 119.6(4) . . ?
C74 C73 C78 120.2(4) . . ?
C74 C73 P6 118.5(3) . . ?
C78 C73 P6 121.3(3) . . ?
C73 C74 C75 119.1(5) . . ?
C76 C75 C74 119.9(5) . . ?
C77 C76 C75 120.7(5) . . ?
C76 C77 C78 119.8(5) . . ?
C77 C78 C73 120.3(5) . . ?
C84 C79 C80 118.0(8) . . ?
C84 C79 C85 122.0(8) . . ?
C80 C79 C85 120.0(8) . . ?
C79 C80 C81 119.0(8) . . ?
C82 C81 C80 121.1(8) . . ?
C83 C82 C81 119.5(9) . . ?
C82 C83 C84 119.5(9) . . ?
C79 C84 C83 122.8(9) . . ?
C84A C79A C80A 120.5(15) . . ?
C84A C79A C85A 121.9(17) . . ?
C80A C79A C85A 117.6(16) . . ?
C79A C80A C81A 120.8(15) . . ?
C82A C81A C80A 117.4(15) . . ?
C83A C82A C81A 121.9(15) . . ?
C82A C83A C84A 120.8(16) . . ?
C79A C84A C83A 118.6(16) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 N7 1.966(3) . ?
Al1 N4 1.978(3) . ?
Al1 N1 1.981(3) . ?
Al1 Se5 2.5393(12) . ?
Al1 Se1 2.5569(11) . ?
Al1 Se3 2.5586(12) . ?
Se1 P1 2.1503(10) . ?
N1 N2 1.341(4) . ?
N1 C1 1.347(4) . ?
C1 C2 1.387(4) . ?
C1 P1 1.799(3) . ?
P2 C15 1.799(4) . ?
P2 C2 1.799(3) . ?
P2 C21 1.813(4) . ?
P2 Se2 2.0963(11) . ?
N2 N3 1.321(4) . ?
C2 N3 1.367(4) . ?
Se3 P3 2.1614(10) . ?
P3 C27 1.789(3) . ?
P3 C35 1.795(3) . ?
P3 C29 1.797(3) . ?
N4 N5 1.343(4) . ?
N4 C27 1.360(4) . ?
Se4 P4 2.0997(11) . ?
P4 C28 1.796(3) . ?
P4 C41 1.809(4) . ?
P4 C47 1.824(4) . ?
N5 N6 1.318(4) . ?
Se5 P5 2.1569(11) . ?
P5 C53 1.786(3) . ?
P5 C55 1.800(4) . ?
P5 C61 1.803(4) . ?
N6 C28 1.362(4) . ?
Se6 P6 2.0995(12) . ?
P6 C54 1.802(3) . ?
P6 C67 1.805(4) . ?
P6 C73 1.813(4) . ?
N7 N8 1.342(4) . ?
N7 C53 1.367(4) . ?
N8 N9 1.318(4) . ?
C9 C14 1.369(5) . ?
C9 C10 1.384(5) . ?
C9 P1 1.798(4) . ?
N9 C54 1.361(4) . ?
P1 C3 1.800(4) . ?
C3 C4 1.352(7) . ?
C3 C8A 1.362(10) . ?
C3 C8 1.392(7) . ?
C3 C4A 1.423(10) . ?
C4 C5 1.370(8) . ?
C5 C6 1.386(10) . ?
C6 C7 1.372(10) . ?
C7 C8 1.370(8) . ?
C4A C5A 1.375(10) . ?
C5A C6A 1.376(12) . ?
C6A C7A 1.363(12) . ?
C7A C8A 1.382(11) . ?
C10 C11 1.384(6) . ?
C11 C12 1.367(7) . ?
C12 C13 1.354(7) . ?
C13 C14 1.381(6) . ?
C15 C20 1.373(6) . ?
C15 C16 1.379(7) . ?
C16 C17 1.372(7) . ?
C17 C18 1.390(10) . ?
C18 C19 1.314(9) . ?
C19 C20 1.380(8) . ?
C21 C26 1.340(6) . ?
C21 C22 1.393(6) . ?
C22 C23 1.364(7) . ?
C23 C24 1.349(8) . ?
C24 C25 1.317(8) . ?
C25 C26 1.434(7) . ?
C27 C28 1.396(5) . ?
C29 C34 1.391(5) . ?
C29 C30 1.395(5) . ?
C30 C31 1.378(5) . ?
C31 C32 1.383(6) . ?
C32 C33 1.379(6) . ?
C33 C34 1.387(5) . ?
C35 C36 1.387(5) . ?
C35 C40 1.398(5) . ?
C36 C37 1.386(6) . ?
C37 C38 1.374(6) . ?
C38 C39 1.357(6) . ?
C39 C40 1.387(5) . ?
C41 C42 1.388(5) . ?
C41 C46 1.394(5) . ?
C42 C43 1.373(6) . ?
C43 C44 1.391(7) . ?
C44 C45 1.377(7) . ?
C45 C46 1.368(6) . ?
C47 C48 1.370(6) . ?
C47 C52 1.391(6) . ?
C48 C49 1.395(7) . ?
C49 C50 1.370(8) . ?
C50 C51 1.365(7) . ?
C51 C52 1.386(6) . ?
C53 C54 1.384(5) . ?
C55 C60 1.380(5) . ?
C55 C56 1.385(6) . ?
C56 C57 1.389(6) . ?
C57 C58 1.364(8) . ?
C58 C59 1.365(8) . ?
C59 C60 1.403(6) . ?
C61 C66 1.376(5) . ?
C61 C62 1.380(5) . ?
C62 C63 1.390(6) . ?
C63 C64 1.354(7) . ?
C64 C65 1.369(7) . ?
C65 C66 1.376(6) . ?
C67 C68 1.386(5) . ?
C67 C72 1.400(5) . ?
C68 C69 1.379(6) . ?
C69 C70 1.372(6) . ?
C70 C71 1.370(7) . ?
C71 C72 1.380(7) . ?
C73 C74 1.376(5) . ?
C73 C78 1.386(6) . ?
C74 C75 1.394(6) . ?
C75 C76 1.378(8) . ?
C76 C77 1.365(8) . ?
C77 C78 1.373(6) . ?
C79 C84 1.385(9) . ?
C79 C80 1.405(9) . ?
C79 C85 1.488(10) . ?
C80 C81 1.419(9) . ?
C81 C82 1.390(10) . ?
C82 C83 1.375(10) . ?
C83 C84 1.391(10) . ?
C79A C84A 1.389(13) . ?
C79A C80A 1.395(13) . ?
C79A C85A 1.482(16) . ?
C80A C81A 1.414(13) . ?
C81A C82A 1.390(13) . ?
C82A C83A 1.376(13) . ?
C83A C84A 1.398(13) . ?
