#------------------------------------------------------------------------------
#$Date: 2016-02-20 02:53:41 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176768 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/12/2101290.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_2101290
loop_
_publ_author_name
'Spengler, R.'
'Lange, J.'
'Zimmermann, H.'
'Burzlaff, H.'
'Veltsistas, P. G.'
'Karayannis, M. I.'
_publ_section_title
;
 Structure of C₃₆H₅₂Cl₆InN₃O₁₄
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              174
_journal_page_last               177
_journal_paper_doi               10.1107/S010876819400563X
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C36 H52 Cl6 In N3 O14'
_chemical_formula_weight         1078.36
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.639(4)
_cell_length_b                   16.667(2)
_cell_length_c                   10.538(2)
_cell_volume                     4678.8(13)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.70926
_exptl_absorpt_coefficient_mu    0.9087
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_F_000             2208
_cod_data_source_file            se0148.cif
_cod_data_source_block           se0148a
_cod_original_cell_volume        4678.6(5)
_cod_database_code               2101290
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
1/2+x,1/2+y,1/2-z
-1/2-x,-1/2-y,-1/2+z
x,-y,1/2+z
-x,+y,-1/2-z
1/2-x,1/2+y,z
-1/2+x,-1/2-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
H(1) .2532(2) .4827(4) .2391(7) .0695(5)
H(2) .2576(2) .4438(4) .4374(7) .0695(5)
H(3) .2988(2) .3650(4) .3946(6) .0695(5)
H(4) .2029(2) .3792(4) .3350(7) .0695(5)
H(5) .2100(2) .3258(4) .4124(7) .0695(5)
H(6) .2351(2) .2919(4) .2917(7) .0695(5)
H(7) .3015(2) .4287(4) .0735(7) .0695(5)
H(8) .2574(2) .3763(4) .1133(7) .0695(5)
H(9) .3524(2) .3492(4) .1888(7) .0695(5)
H(10) .3277(3) .3078(4) .0669(8) .0695(5)
H(11) .3078(2) .2823(4) .2173(7) .0695(5)
H(12) .3538(2) .4613(4) .2903(7) .0695(5)
H(13) .3189(2) .5007(5) .3791(7) .0695(5)
H(14) .3417(3) .5505(4) .1131(8) .0695(5)
H(15) .3608(2) .5987(4) .2451(8) .0695(5)
H(16) .3028(2) .6031(4) .2070(7) .0695(5)
H(17) .50000 .6912(6) .25000 .0695(5)
H(18) .5594(2) .7629(4) .3572(7) .0695(5)
H(19) .5595(4) .8339(7) .2770(10) .0695(5)
H(20) .4173(2) .7042(4) .3438(7) .0695(5)
H(21) .3954(2) .7752(4) .3214(7) .0695(5)
H(22) .4140(4) .7874(8) .4260(10) .0695(5)
H(23) .4787(4) .8172(7) .4000(10) .0695(5)
H(24) .4930(3) .7492(3) .4290(7) .0695(5)
H(25) .4607(5) .9028(8) .1100(10) .0695(5)
H(26) .5006(6) .9038(7) .1430(10) .0695(5)
H(27) .4812(4) .9255(6) .243(2) .0695(5)
In(1) .50000 .218316(6) .25000 .0363
Cl(1) .661460(10) .19295(2) -.01039(3) .0712
Cl(2) .608300(10) .03227(2) .51629(3) .0866
Cl(3) .573881(9) .45717(2) .48529(3) .0503
O(1) .54431(2) .13705(4) .35762(6) .0439
O(2) .56549(2) .20264(4) .13441(6) .0403
O(3) .72561(2) .08674(5) .14732(8) .0691
O(4) .70319(2) .01741(5) .36839(8) .0786
O(5) .52868(2) .31841(4) .35313(6) .0403
O(6) .53350(2) .59967(4) .34422(7) .0520
O(7) .40411(3) .36165(5) .43300(10) .1182
N(1) .28346(3) .44411(5) .25840(9) .0514
N(2) .50000 .75937(6) .25000 .0453
C(1) .58780(3) .12213(6) .31310(10) .0384
C(2) .60057(3) .16072(6) .18523(9) .0357
C(3) .64697(3) .14908(6) .13340(10) .0419
C(4) .68377(3) .09992(6) .19040(10) .0475
C(5) .67067(3) .05996(6) .31930(10) .0504
C(6) .62293(4) .07518(6) .37000(10) .0526
C(7) .51729(3) .38693(5) .30852(9) .0333
C(8) .53387(3) .45919(6) .35510(10) .0360
C(9) .51916(3) .53368(5) .30574(9) .0380
C(10) .26705(4) .39652(7) .37280(10) .0771
C(11) .22179(5) .34508(8) .3442(2) .1200
C(12) .29146(4) .39501(7) .14190(10) .0609
C(13) .32702(5) .32434(7) .15910(10) .0851
C(14) .32844(3) .49699(8) .29110(10) .0706
C(15) .33405(4) .56635(7) .20620(10) .0851
C(16) .55731(7) .77740(10) .2718(2) .0547
C(17) .41574(4) .75350(7) .35210(10) .0893
C(18) .47309(7) .77420(10) .3716(2) .0567
C(19) .47969(7) .80090(10) .1404(2) .0633
C(20) .47620(10) .8897(2) .1582(3) .1077
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O(1) In(1) O(1) . 6_656 100.79(3)
O(5) In(1) O(1) 6_6556 . 165.86(2)
O(5) In(1) O(1) 6_656 6_656 91.58(3)
O(5) In(1) O(1) . . 91.58(3)
O(5) In(1) O(1) . 6_656 165.88(2)
O(5) In(1) O(5) . 6_656 77.06(3)
O(2) In(1) O(1) . . 76.91(3)
O(2) In(1) O(1) . 6_656 94.08(3)
O(2) In(1) O(5) . 6_656 95.59(2)
O(2) In(1) O(5) . . 95.36(2)
O(2) In(1) O(1) 6_6556 . 94.08(3)
O(2) In(1) O(1) 6_656 6_656 76.91(3)
O(2) In(1) O(5) 6_656 6_656 95.36(2)
O(2) In(1) O(5) 6_6556 . 95.59(2)
O(2) In(1) O(2) 6_6556 . 166.00(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
In(1) O(1) . 2.1246(7)
In(1) O(1) 6_656 2.1246(7)
In(1) O(5) . 2.1325(6)
In(1) O(5) 6_656 2.1325(6)
In(1) O(2) . 2.1438(6)
In(1) O(2) 6_656 2.1438(6)
