#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/54/2015433.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2015433
loop_
_publ_author_name
'Jan Janczak'
'Genivaldo Júlio Perpétuo'
_publ_section_title
;
 Tetrakis[phthalocyaninato(2--)antimony(III)]
 docosaiodohexaantimony(III)
;
_journal_coeditor_code           GD3021
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m323
_journal_page_last               m326
_journal_paper_doi               10.1107/S010827010601910X
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Sb (C32 H16 N8)]4 [Sb6 I22]'
_chemical_formula_moiety         '4C32 H16 N8 Sb 2+, I22 Sb6 4-'
_chemical_formula_sum            'C128 H64 I22 N32 Sb10'
_chemical_formula_weight         6059.42
_chemical_melting_point          decomposition
_chemical_name_common            'antimonium phthalocyanine'
_chemical_name_systematic
;
Tetrakis[phthalocyaninato(2-)antimony(III)] docosaiodohexaantimony(III)
;
_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
_cell_angle_alpha                94.99(3)
_cell_angle_beta                 96.62(3)
_cell_angle_gamma                114.88(3)
_cell_formula_units_Z            1
_cell_length_a                   14.708(3)
_cell_length_b                   15.633(3)
_cell_length_c                   19.158(4)
_cell_measurement_reflns_used    3544
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      3.36
_cell_volume                     3924.4(18)
_computing_cell_refinement       'KM-4 CCD Software'
_computing_data_collection       'KM-4 CCD Software (Kuma, 2002)'
_computing_data_reduction        'KM-4 CCD Software'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1990b)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990a)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean '1024x1024 with blocks 2x2'
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Kuma KM-4 diffractometer with CCD detector'
_diffrn_measurement_method       'ω 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  0.0348
_diffrn_reflns_av_sigmaI/netI    0.0534
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            34137
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         3.36
_exptl_absorpt_coefficient_mu    6.075
_exptl_absorpt_correction_T_max  0.5273
_exptl_absorpt_correction_T_min  0.3335
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'face-indexed (SHELXTL; Sheldrick, 1990b)'
_exptl_crystal_colour            black--violet
_exptl_crystal_density_diffrn    2.564
_exptl_crystal_density_meas      2.56
_exptl_crystal_density_method    flotation
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             2732
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.647
_refine_diff_density_min         -1.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     865
_refine_ls_number_reflns         19326
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0907
_refine_ls_R_factor_gt           0.0433
_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)+(0.0181P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0693
_refine_ls_wR_factor_ref         0.0742
_reflns_number_gt                10908
_reflns_number_total             19326
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            gd3021.cif
_cod_data_source_block           I
_cod_database_code               2015433
_cod_database_fobs_code          2015433
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
I I1 -0.04565(3) 0.09385(3) 0.06919(2) 0.03287(11) Uani d . 1
I I2 -0.21207(3) -0.02925(3) -0.14465(2) 0.04029(11) Uani d . 1
I I3 0.23179(3) 0.22663(3) -0.02387(2) 0.03870(12) Uani d . 1
I I4 -0.02419(4) 0.26525(3) -0.09759(3) 0.05507(14) Uani d . 1
I I5 0.07303(3) 0.09047(3) -0.22415(2) 0.04839(12) Uani d . 1
I I6 0.13066(3) 0.23325(3) 0.27861(2) 0.05026(13) Uani d . 1
I I7 0.40122(3) 0.33513(3) 0.18066(2) 0.05394(14) Uani d . 1
I I8 0.15376(4) 0.39939(4) 0.12507(3) 0.06570(16) Uani d . 1
Sb Sb1 0.01045(3) 0.10398(3) -0.08832(2) 0.03463(11) Uani d . 1
Sb Sb2 0.18666(3) 0.23963(3) 0.13822(2) 0.04002(12) Uani d . 1
Sb Sb3 -0.16400(3) -0.03402(3) -0.31235(2) 0.06231(12) Uani d . 1
I I9 -0.17451(4) 0.13752(4) -0.31927(3) 0.06824(17) Uani d . 1
I I10 -0.09206(5) -0.04845(5) -0.43757(3) 0.0854(2) Uani d . 1
I I11 -0.37124(4) -0.13887(4) -0.36682(4) 0.08041(19) Uani d . 1
Sb Sb4 0.31567(3) 0.03451(3) -0.02077(3) 0.04263(12) Uani d . 1
N N1 0.4260(4) 0.0295(4) 0.0639(3) 0.0468(15) Uani d . 1
N N2 0.3446(5) -0.1376(4) 0.0753(4) 0.0592(17) Uani d . 1
N N3 0.2979(4) -0.1122(4) -0.0440(3) 0.0488(15) Uani d . 1
N N4 0.2169(4) -0.1491(4) -0.1683(3) 0.0537(16) Uani d . 1
N N5 0.3192(4) 0.0225(4) -0.1343(3) 0.0469(15) Uani d . 1
N N6 0.4106(4) 0.1900(4) -0.1458(3) 0.0486(15) Uani d . 1
N N7 0.4522(4) 0.1637(4) -0.0276(3) 0.0426(14) Uani d . 1
N N8 0.5325(4) 0.2016(4) 0.0982(3) 0.0480(15) Uani d . 1
C C1 0.4909(5) 0.1102(5) 0.1099(4) 0.0481(18) Uani d . 1
C C2 0.5145(5) 0.0850(5) 0.1773(4) 0.0484(19) Uani d . 1
C C3 0.5724(5) 0.1406(6) 0.2433(4) 0.061(2) Uani d . 1
H H3 0.6079 0.2065 0.2470 0.073 Uiso calc R 1
C C4 0.5754(6) 0.0962(6) 0.3014(4) 0.066(2) Uani d . 1
H H4 0.6136 0.1303 0.3452 0.079 Uiso calc R 1
C C5 0.5182(7) -0.0030(7) 0.2919(5) 0.077(3) Uani d . 1
H H5 0.5208 -0.0327 0.3316 0.093 Uiso calc R 1
C C6 0.4610(6) -0.0590(6) 0.2327(5) 0.068(3) Uani d . 1
H H6 0.4247 -0.1246 0.2306 0.081 Uiso calc R 1
C C7 0.4583(5) -0.0130(5) 0.1729(4) 0.0457(18) Uani d . 1
C C8 0.4047(5) -0.0467(5) 0.1014(4) 0.0498(19) Uani d . 1
C C9 0.2969(5) -0.1668(5) 0.0095(5) 0.0490(19) Uani d . 1
C C10 0.2358(6) -0.2652(5) -0.0192(5) 0.060(2) Uani d . 1
C C11 0.2042(6) -0.3508(6) 0.0088(5) 0.068(2) Uani d . 1
H H11 0.2281 -0.3501 0.0560 0.081 Uiso calc R 1
C C12 0.1404(7) -0.4334(6) -0.0311(6) 0.085(3) Uani d . 1
H H12 0.1212 -0.4894 -0.0112 0.102 Uiso calc R 1
C C13 0.1028(7) -0.4377(6) -0.1001(6) 0.086(3) Uani d . 1
H H13 0.0577 -0.4968 -0.1256 0.103 Uiso calc R 1
C C14 0.1294(6) -0.3547(6) -0.1361(5) 0.079(3) Uani d . 1
H H14 0.1050 -0.3565 -0.1834 0.094 Uiso calc R 1
C C15 0.1962(6) -0.2720(6) -0.0906(5) 0.063(2) Uani d . 1
C C16 0.2364(6) -0.1717(5) -0.1053(5) 0.057(2) Uani d . 1
C C17 0.2579(5) -0.0600(6) -0.1824(4) 0.054(2) Uani d . 1
C C18 0.2468(6) -0.0327(6) -0.2508(5) 0.060(2) Uani d . 1
C C19 0.1922(6) -0.0861(6) -0.3164(5) 0.077(3) Uani d . 1
H H19 0.1516 -0.1514 -0.3209 0.092 Uiso calc R 1
C C20 0.2005(7) -0.0387(8) -0.3743(5) 0.081(3) Uani d . 1
H H20 0.1659 -0.0728 -0.4189 0.098 Uiso calc R 1
C C21 0.2587(7) 0.0577(8) -0.3676(5) 0.081(3) Uani d . 1
H H21 0.2620 0.0876 -0.4078 0.097 Uiso calc R 1
C C22 0.3131(6) 0.1123(6) -0.3024(4) 0.070(2) Uani d . 1
H H22 0.3536 0.1776 -0.2983 0.084 Uiso calc R 1
C C23 0.3039(6) 0.0658(5) -0.2454(4) 0.057(2) Uani d . 1
C C24 0.3507(5) 0.1002(5) -0.1702(4) 0.0465(18) Uani d . 1
C C25 0.4560(5) 0.2190(5) -0.0797(4) 0.0418(17) Uani d . 1
C C26 0.5206(5) 0.3180(5) -0.0506(3) 0.0451(18) Uani d . 1
C C27 0.5483(5) 0.4027(5) -0.0813(4) 0.055(2) Uani d . 1
H H27 0.5283 0.4014 -0.1294 0.066 Uiso calc R 1
C C28 0.6062(5) 0.4867(5) -0.0364(4) 0.061(2) Uani d . 1
H H28 0.6216 0.5439 -0.0541 0.074 Uiso calc R 1
C C29 0.6423(6) 0.4896(6) 0.0339(5) 0.071(2) Uani d . 1
H H29 0.6837 0.5483 0.0616 0.086 Uiso calc R 1
C C30 0.6180(5) 0.4059(5) 0.0644(4) 0.0525(19) Uani d . 1
H H30 0.6409 0.4069 0.1119 0.063 Uiso calc R 1
C C31 0.5566(5) 0.3204(5) 0.0181(4) 0.057(2) Uani d . 1
C C32 0.5127(5) 0.2244(5) 0.0341(4) 0.0469(18) Uani d . 1
Sb Sb5 0.39332(3) 0.38147(3) 0.36588(2) 0.04219(12) Uani d . 1
N N11 0.5009(4) 0.3797(4) 0.4557(3) 0.0481(15) Uani d . 1
N N12 0.6457(4) 0.4174(4) 0.3945(3) 0.0517(16) Uani d . 1
N N13 0.5400(4) 0.4901(4) 0.3476(3) 0.0433(14) Uani d . 1
N N14 0.4843(5) 0.5864(4) 0.2793(3) 0.0519(16) Uani d . 1
N N15 0.3567(4) 0.5004(4) 0.3497(3) 0.0513(16) Uani d . 1
N N16 0.2059(4) 0.4536(4) 0.4056(3) 0.0519(16) Uani d . 1
N N17 0.3182(4) 0.3884(4) 0.4555(3) 0.0493(15) Uani d . 1
N N18 0.3819(5) 0.3044(4) 0.5344(3) 0.0473(15) Uani d . 1
C C33 0.4668(6) 0.3254(5) 0.5089(3) 0.0476(19) Uani d . 1
C C34 0.5391(5) 0.2895(5) 0.5316(4) 0.0460(18) Uani d . 1
C C35 0.5416(6) 0.2318(6) 0.5808(4) 0.070(3) Uani d . 1
H H35 0.4923 0.2124 0.6099 0.085 Uiso calc R 1
C C36 0.6196(6) 0.2024(6) 0.5868(4) 0.071(2) Uani d . 1
H H36 0.6215 0.1626 0.6198 0.085 Uiso calc R 1
C C37 0.6969(7) 0.2331(6) 0.5425(5) 0.079(3) Uani d . 1
H H37 0.7468 0.2111 0.5451 0.094 Uiso calc R 1
C C38 0.6957(6) 0.2958(6) 0.4961(4) 0.070(2) Uani d . 1
H H38 0.7472 0.3202 0.4693 0.083 Uiso calc R 1
C C39 0.6160(5) 0.3214(5) 0.4905(4) 0.056(2) Uani d . 1
C C40 0.5895(6) 0.3788(5) 0.4436(4) 0.0494(19) Uani d . 1
C C41 0.6228(5) 0.4728(5) 0.3515(4) 0.0497(19) Uani d . 1
C C42 0.6893(6) 0.5235(5) 0.3043(4) 0.0515(19) Uani d . 1
C C43 0.7766(6) 0.5263(5) 0.2891(4) 0.069(2) Uani d . 1
H H43 0.8069 0.4917 0.3109 0.083 Uiso calc R 1
C C44 0.8214(6) 0.5847(6) 0.2377(5) 0.075(3) Uani d . 1
H H44 0.8821 0.5880 0.2255 0.090 Uiso calc R 1
C C45 0.7770(6) 0.6357(6) 0.2062(4) 0.066(2) Uani d . 1
H H45 0.8071 0.6719 0.1720 0.079 Uiso calc R 1
C C46 0.6894(6) 0.6348(5) 0.2238(4) 0.061(2) Uani d . 1
H H46 0.6615 0.6728 0.2045 0.074 Uiso calc R 1
C C47 0.6419(6) 0.5731(5) 0.2732(4) 0.0516(19) Uani d . 1
C C48 0.5499(6) 0.5541(5) 0.3001(4) 0.0457(18) Uani d . 1
C C49 0.3972(6) 0.5643(5) 0.3016(4) 0.0482(19) Uani d . 1
C C50 0.3239(5) 0.5979(5) 0.2783(4) 0.0506(19) Uani d . 1
C C51 0.3250(6) 0.6598(5) 0.2300(4) 0.056(2) Uani d . 1
H H51 0.3798 0.6872 0.2064 0.067 Uiso calc R 1
C C52 0.2422(7) 0.6787(6) 0.2186(4) 0.066(2) Uani d . 1
H H52 0.2412 0.7208 0.1874 0.079 Uiso calc R 1
C C53 0.1584(7) 0.6359(5) 0.2532(4) 0.068(2) Uani d . 1
H H53 0.1024 0.6487 0.2429 0.081 Uiso calc R 1
C C54 0.1566(6) 0.5760(5) 0.3016(4) 0.060(2) Uani d . 1
H H54 0.1017 0.5489 0.3252 0.072 Uiso calc R 1
C C55 0.2423(6) 0.5577(5) 0.3134(4) 0.0527(19) Uani d . 1
C C56 0.2654(6) 0.4984(5) 0.3606(4) 0.052(2) Uani d . 1
C C57 0.2331(6) 0.4039(5) 0.4487(4) 0.0493(19) Uani d . 1
C C58 0.1674(6) 0.3561(5) 0.5025(4) 0.060(2) Uani d . 1
C C59 0.0786(6) 0.3495(6) 0.5150(5) 0.072(2) Uani d . 1
H H59 0.0455 0.3792 0.4895 0.087 Uiso calc R 1
C C60 0.0363(7) 0.2973(7) 0.5668(5) 0.079(3) Uani d . 1
H H60 -0.0264 0.2912 0.5768 0.106 Uiso calc R 1
C C61 0.0879(6) 0.2537(6) 0.6043(4) 0.068(2) Uani d . 1
H H61 0.0585 0.2177 0.6388 0.082 Uiso calc R 1
C C62 0.1828(6) 0.2630(5) 0.5909(4) 0.063(2) Uani d . 1
H H62 0.2177 0.2351 0.6168 0.076 Uiso calc R 1
C C63 0.2230(6) 0.3144(5) 0.5388(4) 0.0506(19) Uani d . 1
C C64 0.3111(6) 0.3359(5) 0.5102(4) 0.0478(18) Uani d . 1
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'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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_publ_flag
I4 Sb1 I5 98.07(3) y
I4 Sb1 I3 91.27(3) n
I5 Sb1 I3 88.51(4) n
I4 Sb1 I2 91.97(3) n
I5 Sb1 I2 93.97(4) y
I3 Sb1 I2 175.60(4) n
I4 Sb1 I1 91.13(3) n
I5 Sb1 I1 170.59(2) n
I3 Sb1 I1 89.31(4) y
I2 Sb1 I1 87.65(4) n
I8 Sb2 I7 97.48(4) y
I8 Sb2 I6 91.02(3) n
I7 Sb2 I6 98.05(4) y
I3 Sb2 I1 85.19(4) y
I10 Sb3 I9 98.51(4) y
I10 Sb3 I11 97.36(4) y
I9 Sb3 I11 92.18(4) n
I2 Sb3 I5 80.44(4) y
N5 Sb4 N1 127.4(2) n
N5 Sb4 N3 79.0(2) y
N1 Sb4 N3 77.5(2) y
N5 Sb4 N7 77.8(2) y
N1 Sb4 N7 78.7(2) y
N3 Sb4 N7 125.32(19) n
C1 N1 C8 107.1(6) n
C1 N1 Sb4 120.8(4) n
C8 N1 Sb4 123.0(5) n
C9 N2 C8 123.7(7) n
C16 N3 C9 109.0(6) n
C16 N3 Sb4 121.0(5) n
C9 N3 Sb4 121.6(5) n
C16 N4 C17 122.9(7) n
C24 N5 C17 109.4(6) n
C24 N5 Sb4 123.1(5) n
C17 N5 Sb4 123.5(5) n
C25 N6 C24 122.4(6) n
C25 N7 C32 107.3(5) n
C25 N7 Sb4 122.8(4) n
C32 N7 Sb4 120.1(4) n
C32 N8 C1 120.8(6) n
N8 C1 N1 129.2(7) n
N8 C1 C2 121.1(7) n
N1 C1 C2 109.6(6) n
C7 C2 C3 120.0(7) n
C7 C2 C1 107.2(7) n
C3 C2 C1 132.4(7) n
C4 C3 C2 119.3(7) n
C4 C3 H3 120.4 n
C2 C3 H3 120.4 n
C3 C4 C5 116.9(8) n
C3 C4 H4 121.5 n
C5 C4 H4 121.5 n
C6 C5 C4 127.2(8) n
C6 C5 H5 116.4 n
C4 C5 H5 116.4 n
C5 C6 C7 115.7(7) n
C5 C6 H6 122.1 n
C7 C6 H6 122.1 n
C2 C7 C6 120.8(7) n
C2 C7 C8 106.3(7) n
C6 C7 C8 132.8(7) n
N2 C8 N1 125.6(7) n
N2 C8 C7 124.8(7) n
N1 C8 C7 109.6(6) n
N2 C9 N3 128.0(7) n
N2 C9 C10 123.4(7) n
N3 C9 C10 108.6(7) n
C11 C10 C15 116.1(8) n
C11 C10 C9 134.8(9) n
C15 C10 C9 109.0(8) n
C12 C11 C10 121.2(9) n
C12 C11 H11 119.4 n
C10 C11 H11 119.4 n
C11 C12 C13 121.4(9) n
C11 C12 H12 119.3 n
C13 C12 H12 119.3 n
C12 C13 C14 123.4(9) n
C12 C13 H13 118.3 n
C14 C13 H13 118.3 n
C15 C14 C13 111.2(8) n
C15 C14 H14 124.4 n
C13 C14 H14 124.4 n
C14 C15 C10 126.7(8) n
C14 C15 C16 128.1(9) n
C10 C15 C16 105.1(8) n
N4 C16 N3 128.7(7) n
N4 C16 C15 123.0(8) n
N3 C16 C15 108.2(8) n
N4 C17 N5 127.1(7) n
N4 C17 C18 125.1(7) n
N5 C17 C18 107.8(7) n
C19 C18 C23 119.8(8) n
C19 C18 C17 131.4(8) n
C23 C18 C17 108.7(7) n
C20 C19 C18 117.5(8) n
C20 C19 H19 121.2 n
C18 C19 H19 121.2 n
C21 C20 C19 121.3(9) n
C21 C20 H20 119.4 n
C19 C20 H20 119.4 n
C20 C21 C22 122.0(9) n
C20 C21 H21 119.0 n
C22 C21 H21 119.0 n
C23 C22 C21 116.7(8) n
C23 C22 H22 121.7 n
C21 C22 H22 121.7 n
C22 C23 C18 122.6(8) n
C22 C23 C24 131.0(7) n
C18 C23 C24 106.3(7) n
N6 C24 N5 129.3(7) n
N6 C24 C23 123.0(7) n
N5 C24 C23 107.7(6) n
N6 C25 N7 127.1(6) n
N6 C25 C26 123.7(6) n
N7 C25 C26 109.2(6) n
C31 C26 C27 121.0(7) n
C31 C26 C25 107.2(6) n
C27 C26 C25 131.9(7) n
C28 C27 C26 116.5(7) n
C28 C27 H27 121.7 n
C26 C27 H27 121.7 n
C27 C28 C29 122.5(7) n
C27 C28 H28 118.7 n
C29 C28 H28 118.7 n
C28 C29 C30 121.4(7) n
C28 C29 H29 119.3 n
C30 C29 H29 119.3 n
C29 C30 C31 115.4(7) n
C29 C30 H30 122.3 n
C31 C30 H30 122.3 n
C26 C31 C30 122.9(7) n
C26 C31 C32 107.9(7) n
C30 C31 C32 128.8(7) n
N8 C32 N7 128.3(6) n
N8 C32 C31 123.3(7) n
N7 C32 C31 108.4(6) n
N17 Sb5 N15 78.4(2) y
N17 Sb5 N13 126.4(2) n
N15 Sb5 N13 78.5(2) y
N17 Sb5 N11 77.8(2) y
N15 Sb5 N11 125.5(2) n
N13 Sb5 N11 77.7(2) y
C40 N11 C33 108.6(6) n
C40 N11 Sb5 119.4(5) n
C33 N11 Sb5 121.2(5) n
C40 N12 C41 121.8(6) n
C41 N13 C48 107.4(6) n
C41 N13 Sb5 120.9(4) n
C48 N13 Sb5 124.3(5) n
C48 N14 C49 125.0(6) n
C56 N15 C49 109.1(6) n
C56 N15 Sb5 121.8(4) n
C49 N15 Sb5 124.0(5) n
C57 N16 C56 120.4(6) n
C57 N17 C64 105.8(6) n
C57 N17 Sb5 121.6(5) n
C64 N17 Sb5 125.2(5) n
C33 N18 C64 122.9(6) n
N18 C33 N11 128.2(7) n
N18 C33 C34 123.3(6) n
N11 C33 C34 108.4(7) n
C35 C34 C39 119.9(7) n
C35 C34 C33 132.5(8) n
C39 C34 C33 107.6(6) n
C34 C35 C36 119.0(8) n
C34 C35 H35 120.5 n
C36 C35 H35 120.5 n
C35 C36 C37 120.8(7) n
C35 C36 H36 119.6 n
C37 C36 H36 119.6 n
C38 C37 C36 118.9(8) n
C38 C37 H37 120.6 n
C36 C37 H37 120.6 n
C37 C38 C39 118.5(8) n
C37 C38 H38 120.7 n
C39 C38 H38 120.7 n
C38 C39 C34 122.8(7) n
C38 C39 C40 131.4(8) n
C34 C39 C40 105.8(7) n
N12 C40 N11 128.8(6) n
N12 C40 C39 121.4(7) n
N11 C40 C39 109.6(7) n
N13 C41 N12 126.7(7) n
N13 C41 C42 111.3(6) n
N12 C41 C42 122.0(7) n
C43 C42 C47 123.4(7) n
C43 C42 C41 132.5(7) n
C47 C42 C41 104.1(7) n
C42 C43 C44 117.0(8) n
C42 C43 H43 121.5 n
C44 C43 H43 121.5 n
C45 C44 C43 121.3(8) n
C45 C44 H44 119.4 n
C43 C44 H44 119.4 n
C44 C45 C46 121.4(8) n
C44 C45 H45 119.3 n
C46 C45 H45 119.3 n
C45 C46 C47 117.4(8) n
C45 C46 H46 121.3 n
C47 C46 H46 121.3 n
C42 C47 C48 109.6(7) n
C42 C47 C46 119.4(7) n
C48 C47 C46 130.9(7) n
N14 C48 N13 126.8(7) n
N14 C48 C47 125.4(7) n
N13 C48 C47 107.6(6) n
N14 C49 N15 126.8(6) n
N14 C49 C50 125.5(7) n
N15 C49 C50 107.6(7) n
C55 C50 C51 121.1(7) n
C55 C50 C49 108.0(6) n
C51 C50 C49 130.9(7) n
C52 C51 C50 117.3(8) n
C52 C51 H51 121.4 n
C50 C51 H51 121.4 n
C51 C52 C53 121.4(7) n
C51 C52 H52 119.3 n
C53 C52 H52 119.3 n
C54 C53 C52 122.1(8) n
C54 C53 H53 118.9 n
C52 C53 H53 118.9 n
C53 C54 C55 116.1(8) n
C53 C54 H54 122.0 n
C55 C54 H54 122.0 n
C50 C55 C54 122.0(7) n
C50 C55 C56 107.5(6) n
C54 C55 C56 130.4(7) n
N16 C56 N15 128.9(7) n
N16 C56 C55 123.6(7) n
N15 C56 C55 107.5(7) n
N16 C57 N17 129.6(7) n
N16 C57 C58 120.6(7) n
N17 C57 C58 109.7(7) n
C59 C58 C63 124.7(8) n
C59 C58 C57 131.9(8) n
C63 C58 C57 103.3(7) n
C58 C59 C60 118.0(8) n
C58 C59 H59 121.0 n
C60 C59 H59 121.0 n
C59 C60 C61 119.8(8) n
C59 C60 H60 120.1 n
C61 C60 H60 120.1 n
C60 C61 C62 121.2(8) n
C60 C61 H61 119.4 n
C62 C61 H61 119.4 n
C63 C62 C61 118.1(8) n
C63 C62 H62 121.0 n
C61 C62 H62 121.0 n
C62 C63 C64 134.0(8) n
C62 C63 C58 118.3(8) n
C64 C63 C58 107.8(7) n
N17 C64 N18 124.7(7) n
N17 C64 C63 113.4(7) n
N18 C64 C63 121.9(7) n
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Sb1 I1 . 3.2186(10) y
Sb1 I2 . 3.0451(15) y
Sb1 I3 . 3.0344(15) y
Sb1 I4 . 2.7903(8) y
Sb1 I5 . 2.8781(9) y
Sb1 I1 2_555 3.3864(9) y
Sb2 I6 . 2.9001(9) y
Sb2 I7 . 2.8428(12) y
Sb2 I8 . 2.7630(9) y
Sb2 I1 . 3.2402(16) y
Sb2 I3 . 3.2563(10) y
Sb2 I2 2_555 3.4734(9) y
Sb3 I2 . 3.3696(10) y
Sb3 I5 . 3.3402(9) y
Sb3 I6 2_555 3.4527(10) y
Sb3 I9 . 2.7638(9) y
Sb3 I10 . 2.7600(10) y
Sb3 I11 . 2.7985(14) y
Sb4 I3 . 3.6984(10) y
Sb4 I1 2_555 3.5750(15) y
Sb4 I2 2_555 3.6640(11) y
Sb4 N5 . 2.175(6) y
Sb4 N1 . 2.189(5) y
Sb4 N3 . 2.195(5) y
Sb4 N7 . 2.195(5) y
N1 C1 . 1.369(8) ?
N1 C8 . 1.386(8) ?
N2 C9 . 1.310(9) ?
N2 C8 . 1.329(8) ?
N3 C16 . 1.386(10) ?
N3 C9 . 1.388(9) ?
N4 C16 . 1.320(9) ?
N4 C17 . 1.331(9) ?
N5 C24 . 1.382(8) ?
N5 C17 . 1.396(8) ?
N6 C25 . 1.306(8) ?
N6 C24 . 1.310(8) ?
N7 C25 . 1.368(8) ?
N7 C32 . 1.394(8) ?
N8 C32 . 1.342(8) ?
N8 C1 . 1.349(8) ?
C1 C2 . 1.430(9) ?
C2 C7 . 1.390(9) ?
C2 C3 . 1.421(10) ?
C3 C4 . 1.367(9) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.402(11) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.322(11) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.411(10) ?
C6 H6 . 0.9300 ?
C7 C8 . 1.432(10) ?
C9 C10 . 1.433(10) ?
C10 C11 . 1.397(10) ?
C10 C15 . 1.401(11) ?
C11 C12 . 1.332(10) ?
C11 H11 . 0.9300 ?
C12 C13 . 1.358(12) ?
C12 H12 . 0.9300 ?
C13 C14 . 1.450(11) ?
C13 H13 . 0.9300 ?
C14 C15 . 1.391(10) ?
C14 H14 . 0.9300 ?
C15 C16 . 1.490(10) ?
C17 C18 . 1.426(10) ?
C18 C19 . 1.394(10) ?
C18 C23 . 1.397(10) ?
C19 C20 . 1.376(11) ?
C19 H19 . 0.9300 ?
C20 C21 . 1.371(11) ?
C20 H20 . 0.9300 ?
C21 C22 . 1.391(11) ?
C21 H21 . 0.9300 ?
C22 C23 . 1.354(10) ?
C22 H22 . 0.9300 ?
C23 C24 . 1.470(10) ?
C25 C26 . 1.449(9) ?
C26 C31 . 1.353(9) ?
C26 C27 . 1.414(9) ?
C27 C28 . 1.373(9) ?
C27 H27 . 0.9300 ?
C28 C29 . 1.379(10) ?
C28 H28 . 0.9300 ?
C29 C30 . 1.403(9) ?
C29 H29 . 0.9300 ?
C30 C31 . 1.408(9) ?
C30 H30 . 0.9300 ?
C31 C32 . 1.440(9) ?
Sb5 I6 . 3.6598(18) y
Sb5 I7 . 3.5843(11) y
Sb5 I11 2_555 3.6696(10) y
Sb5 N17 . 2.165(6) y
Sb5 N15 . 2.180(6) y
Sb5 N13 . 2.203(5) y
Sb5 N11 . 2.210(5) y
N11 C40 . 1.356(8) ?
N11 C33 . 1.385(8) ?
N12 C40 . 1.337(8) ?
N12 C41 . 1.360(8) ?
N13 C41 . 1.349(8) ?
N13 C48 . 1.385(8) ?
N14 C48 . 1.303(8) ?
N14 C49 . 1.312(8) ?
N15 C56 . 1.370(9) ?
N15 C49 . 1.410(8) ?
N16 C57 . 1.320(8) ?
N16 C56 . 1.326(8) ?
N17 C57 . 1.365(8) ?
N17 C64 . 1.374(8) ?
N18 C33 . 1.315(8) ?
N18 C64 . 1.379(8) ?
C33 C34 . 1.439(9) ?
C34 C35 . 1.369(9) ?
C34 C39 . 1.395(9) ?
C35 C36 . 1.401(10) ?
C35 H35 . 0.9300 ?
C36 C37 . 1.441(11) ?
C36 H36 . 0.9300 ?
C37 C38 . 1.385(10) ?
C37 H37 . 0.9300 ?
C38 C39 . 1.385(10) ?
C38 H38 . 0.9300 ?
C39 C40 . 1.456(9) ?
C41 C42 . 1.442(9) ?
C42 C43 . 1.334(10) ?
C42 C47 . 1.373(9) ?
C43 C44 . 1.427(10) ?
C43 H43 . 0.9300 ?
C44 C45 . 1.363(10) ?
C44 H44 . 0.9300 ?
C45 C46 . 1.365(10) ?
C45 H45 . 0.9300 ?
C46 C47 . 1.434(9) ?
C46 H46 . 0.9300 ?
C47 C48 . 1.426(9) ?
C49 C50 . 1.431(9) ?
C50 C55 . 1.382(9) ?
C50 C51 . 1.392(9) ?
C51 C52 . 1.369(10) ?
C51 H51 . 0.9300 ?
C52 C53 . 1.406(10) ?
C52 H52 . 0.9300 ?
C53 C54 . 1.368(9) ?
C53 H53 . 0.9300 ?
C54 C55 . 1.405(9) ?
C54 H54 . 0.9300 ?
C55 C56 . 1.462(9) ?
C57 C58 . 1.521(10) ?
C58 C59 . 1.319(10) ?
C58 C63 . 1.405(10) ?
C59 C60 . 1.376(10) ?
C59 H59 . 0.9300 ?
C60 C61 . 1.398(10) ?
C60 H60 . 0.9300 ?
C61 C62 . 1.398(10) ?
C61 H61 . 0.9300 ?
C62 C63 . 1.366(9) ?
C62 H62 . 0.9300 ?
C63 C64 . 1.387(9) ?
