#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:02:58 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180409 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/78/7207895.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_7207895
loop_
_publ_author_name
'Dohi, Toshifumi'
'Fukushima, Kei-ichiro'
'Kamitanaka, Tohru'
'Morimoto, Koji'
'Takenaga, Naoko'
'Kita, Yasuyuki'
_publ_section_title
;
 An excellent dual recycling strategy for the hypervalent iodine/nitroxyl
 radical mediated selective oxidation of alcohols to aldehydes and ketones
;
_journal_issue                   5
_journal_name_full               'Green Chemistry'
_journal_page_first              1493
_journal_paper_doi               10.1039/c2gc16632a
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C50 H56 I4 O18'
_chemical_formula_weight         1452.60
_chemical_melting_point          469
_chemical_name_systematic
1,3,5,7-tetrakis[4-(diacetoxyiodo)phenyl]adamantane
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.57(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.11(1)
_cell_length_b                   17.011(9)
_cell_length_c                   33.45(2)
_cell_volume                     13714(12)
_diffrn_ambient_temperature      90
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_description       block
_exptl_crystal_preparation       'acetic acid-methylene chloride-hexanes'
_refine_ls_R_factor_all          0.097
_refine_ls_R_factor_gt           0.067
_refine_ls_wR_factor_ref         0.181
_cod_data_source_file            c2gc16632a.txt
_cod_data_source_block           1
_cod_original_cell_volume        13711(11)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7207895
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_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
I(1) I 0.49638(2) 0.46876(3) 0.06199(2) 0.0587(1) Uani 1.00 1 d .
I(2) I 0.27642(2) -0.12366(3) -0.10806(1) 0.0612(1) Uani 1.00 1 d .
I(3) I 0.22438(2) -0.04366(3) 0.28936(1) 0.0653(2) Uani 1.00 1 d .
I(4) I -0.02138(2) 0.41305(3) 0.03936(2) 0.0565(1) Uani 1.00 1 d .
O(1) O 0.4215(2) 0.5274(3) 0.0403(2) 0.065(2) Uani 1.00 1 d .
O(2) O 0.4797(3) 0.6268(4) 0.0348(2) 0.087(2) Uani 1.00 1 d .
O(3) O 0.5542(2) 0.3796(3) 0.0838(2) 0.079(2) Uani 1.00 1 d .
O(4) O 0.6118(2) 0.4840(4) 0.0845(2) 0.087(2) Uani 1.00 1 d .
O(5) O 0.3238(2) -0.0204(4) -0.1224(2) 0.079(2) Uani 1.00 1 d .
O(6) O 0.3495(4) -0.0918(6) -0.1735(3) 0.137(4) Uani 1.00 1 d .
O(7) O 0.2216(3) -0.2077(3) -0.0790(2) 0.086(2) Uani 1.00 1 d .
O(8) O 0.2297(3) -0.2721(4) -0.1357(2) 0.093(2) Uani 1.00 1 d .
O(9) O 0.2770(3) -0.1323(4) 0.2645(2) 0.090(2) Uani 1.00 1 d .
O(10) O 0.2554(4) -0.1931(5) 0.3198(2) 0.135(3) Uani 1.00 1 d .
O(11) O 0.1769(3) 0.0617(4) 0.2952(2) 0.083(2) Uani 1.00 1 d .
O(12) O 0.1588(3) 0.0068(4) 0.3532(2) 0.091(2) Uani 1.00 1 d .
O(13) O -0.0189(2) 0.4526(3) 0.1006(2) 0.073(2) Uani 1.00 1 d .
O(14) O -0.0994(2) 0.5063(4) 0.0816(2) 0.076(2) Uani 1.00 1 d .
O(15) O -0.0001(2) 0.3556(3) -0.0167(2) 0.075(2) Uani 1.00 1 d .
O(16) O -0.0740(2) 0.4182(4) -0.0396(2) 0.081(2) Uani 1.00 1 d .
O(17) O 0.1702(5) -0.3659(5) -0.1883(3) 0.146(4) Uani 1.00 1 d .
O(18) O 0.0594(8) -0.330(1) -0.1937(6) 0.138(6) Uiso 0.50 1 d P
O(19) O 0.054(1) -0.293(1) -0.1472(7) 0.177(8) Uiso 0.50 1 d P
C(1) C 0.3043(2) 0.2115(4) 0.0756(2) 0.040(1) Uani 1.00 1 d .
C(2) C 0.3024(2) 0.1526(3) 0.0413(2) 0.039(1) Uani 1.00 1 d .
C(3) C 0.2500(2) 0.1004(3) 0.0434(2) 0.040(1) Uani 1.00 1 d .
C(4) C 0.2505(2) 0.0571(4) 0.0840(2) 0.042(2) Uani 1.00 1 d .
C(5) C 0.2515(2) 0.1160(4) 0.1189(2) 0.041(2) Uani 1.00 1 d .
C(6) C 0.1998(2) 0.1702(4) 0.1147(2) 0.042(2) Uani 1.00 1 d .
C(7) C 0.1988(2) 0.2150(3) 0.0746(2) 0.040(1) Uani 1.00 1 d .
C(8) C 0.2519(2) 0.2639(4) 0.0722(2) 0.042(2) Uani 1.00 1 d .
C(9) C 0.3045(2) 0.1670(4) 0.1160(2) 0.043(2) Uani 1.00 1 d .
C(10) C 0.1986(2) 0.1541(4) 0.0408(2) 0.042(2) Uani 1.00 1 d .
C(11) C 0.3557(2) 0.2668(4) 0.0735(2) 0.042(2) Uani 1.00 1 d .
C(12) C 0.3637(2) 0.3259(4) 0.1030(2) 0.050(2) Uani 1.00 1 d .
C(13) C 0.4044(3) 0.3799(4) 0.1002(2) 0.053(2) Uani 1.00 1 d .
C(14) C 0.4397(3) 0.3761(4) 0.0675(2) 0.051(2) Uani 1.00 1 d .
C(15) C 0.4353(2) 0.3197(4) 0.0395(2) 0.048(2) Uani 1.00 1 d .
C(16) C 0.3926(2) 0.2638(4) 0.0422(2) 0.042(2) Uani 1.00 1 d .
C(17) C 0.4328(4) 0.5986(5) 0.0311(3) 0.075(3) Uani 1.00 1 d .
C(18) C 0.3850(4) 0.6474(5) 0.0142(4) 0.100(4) Uani 1.00 1 d .
C(19) C 0.6033(3) 0.4146(7) 0.0891(3) 0.091(3) Uani 1.00 1 d .
C(20) C 0.6466(4) 0.3557(7) 0.1027(5) 0.140(5) Uani 1.00 1 d .
C(21) C 0.2516(2) 0.0418(3) 0.0085(2) 0.041(2) Uani 1.00 1 d .
C(22) C 0.2968(2) -0.0105(4) 0.0066(2) 0.048(2) Uani 1.00 1 d .
C(23) C 0.3021(3) -0.0596(4) -0.0263(2) 0.053(2) Uani 1.00 1 d .
C(24) C 0.2620(3) -0.0569(4) -0.0568(2) 0.049(2) Uani 1.00 1 d .
C(25) C 0.2167(3) -0.0090(4) -0.0556(2) 0.046(2) Uani 1.00 1 d .
C(26) C 0.2114(2) 0.0404(4) -0.0224(2) 0.046(2) Uani 1.00 1 d .
C(27) C 0.3527(4) -0.0322(9) -0.1543(3) 0.100(4) Uani 1.00 1 d .
C(28) C 0.3891(5) 0.032(1) -0.1657(3) 0.159(6) Uani 1.00 1 d .
C(29) C 0.2093(4) -0.2661(6) -0.1017(4) 0.086(3) Uani 1.00 1 d .
C(30) C 0.1719(6) -0.3271(6) -0.0843(4) 0.121(5) Uani 1.00 1 d .
C(31) C 0.2490(3) 0.0741(4) 0.1586(2) 0.048(2) Uani 1.00 1 d .
C(32) C 0.2887(3) 0.0867(4) 0.1904(2) 0.055(2) Uani 1.00 1 d .
C(33) C 0.2823(3) 0.0516(4) 0.2276(2) 0.058(2) Uani 1.00 1 d .
C(34) C 0.2369(3) 0.0048(4) 0.2333(2) 0.058(2) Uani 1.00 1 d .
C(35) C 0.1978(3) -0.0095(5) 0.2031(2) 0.059(2) Uani 1.00 1 d .
C(36) C 0.2037(3) 0.0255(4) 0.1658(2) 0.054(2) Uani 1.00 1 d .
C(37) C 0.2794(5) -0.1944(7) 0.2877(3) 0.104(4) Uani 1.00 1 d .
C(38) C 0.3096(7) -0.2614(7) 0.2708(5) 0.176(7) Uani 1.00 1 d .
C(39) C 0.1515(4) 0.0609(7) 0.3293(3) 0.084(3) Uani 1.00 1 d .
C(40) C 0.1180(5) 0.1290(7) 0.3377(3) 0.114(4) Uani 1.00 1 d .
C(41) C 0.1473(2) 0.2655(4) 0.0708(2) 0.042(2) Uani 1.00 1 d .
C(42) C 0.0954(2) 0.2298(4) 0.0700(2) 0.049(2) Uani 1.00 1 d .
C(43) C 0.0462(3) 0.2733(4) 0.0636(2) 0.057(2) Uani 1.00 1 d .
C(44) C 0.0514(3) 0.3527(4) 0.0575(2) 0.054(2) Uani 1.00 1 d .
C(45) C 0.1021(2) 0.3917(4) 0.0589(2) 0.051(2) Uani 1.00 1 d .
C(46) C 0.1486(2) 0.3474(4) 0.0655(2) 0.045(2) Uani 1.00 1 d .
C(47) C -0.0642(3) 0.4944(5) 0.1078(3) 0.070(2) Uani 1.00 1 d .
C(48) C -0.0679(4) 0.5243(6) 0.1492(3) 0.092(3) Uani 1.00 1 d .
C(49) C -0.0351(3) 0.3737(5) -0.0448(3) 0.066(2) Uani 1.00 1 d .
C(50) C -0.0224(4) 0.3358(5) -0.0843(3) 0.085(3) Uani 1.00 1 d .
H(1) H 0.3020 0.1802 0.0166 0.047(2) Uiso 1.00 1 c R
H(2) H 0.3345 0.1203 0.0432 0.047(2) Uiso 1.00 1 c R
H(3) H 0.2180 0.0256 0.0855 0.051(2) Uiso 1.00 1 c R
H(4) H 0.2824 0.0245 0.0862 0.051(2) Uiso 1.00 1 c R
H(5) H 0.1672 0.1390 0.1162 0.050(2) Uiso 1.00 1 c R
H(6) H 0.2008 0.2071 0.1360 0.050(2) Uiso 1.00 1 c R
H(7) H 0.2526 0.3001 0.0939 0.050(2) Uiso 1.00 1 c R
H(8) H 0.2520 0.2920 0.0477 0.050(2) Uiso 1.00 1 c R
H(9) H 0.3363 0.1340 0.1179 0.052(2) Uiso 1.00 1 c R
H(10) H 0.3056 0.2039 0.1373 0.052(2) Uiso 1.00 1 c R
H(11) H 0.1984 0.1808 0.0159 0.050(2) Uiso 1.00 1 c R
H(12) H 0.1660 0.1230 0.0425 0.050(2) Uiso 1.00 1 c R
H(13) H 0.3395 0.3273 0.1250 0.060(2) Uiso 1.00 1 c R
H(14) H 0.4092 0.4198 0.1198 0.063(2) Uiso 1.00 1 c R
H(15) H 0.4602 0.3179 0.0180 0.057(2) Uiso 1.00 1 c R
H(16) H 0.3899 0.2221 0.0234 0.051(2) Uiso 1.00 1 c R
H(17) H 0.3973 0.6991 0.0083 0.121(4) Uiso 1.00 1 c R
H(18) H 0.3699 0.6238 -0.0094 0.121(4) Uiso 1.00 1 c R
H(19) H 0.3574 0.6499 0.0339 0.121(4) Uiso 1.00 1 c R
H(20) H 0.6358 0.3329 0.1272 0.167(7) Uiso 1.00 1 c R
H(21) H 0.6509 0.3155 0.0833 0.167(7) Uiso 1.00 1 c R
H(22) H 0.6808 0.3827 0.1067 0.167(7) Uiso 1.00 1 c R
H(23) H 0.3237 -0.0115 0.0279 0.057(2) Uiso 1.00 1 c R
H(24) H 0.3322 -0.0956 -0.0273 0.064(2) Uiso 1.00 1 c R
H(25) H 0.1896 -0.0090 -0.0768 0.055(2) Uiso 1.00 1 c R
H(26) H 0.1802 0.0743 -0.0209 0.055(2) Uiso 1.00 1 c R
H(27) H 0.4146 0.0441 -0.1444 0.192(8) Uiso 1.00 1 c R
H(28) H 0.4088 0.0196 -0.1890 0.192(8) Uiso 1.00 1 c R
H(29) H 0.3663 0.0770 -0.1710 0.192(8) Uiso 1.00 1 c R
H(30) H 0.1370 -0.3048 -0.0783 0.145(5) Uiso 1.00 1 c R
H(31) H 0.1667 -0.3678 -0.1034 0.145(5) Uiso 1.00 1 c R
H(32) H 0.1886 -0.3482 -0.0606 0.145(5) Uiso 1.00 1 c R
H(33) H 0.3196 0.1198 0.1860 0.066(2) Uiso 1.00 1 c R
H(34) H 0.3090 0.0603 0.2486 0.070(2) Uiso 1.00 1 c R
H(35) H 0.1665 -0.0414 0.2083 0.071(2) Uiso 1.00 1 c R
H(36) H 0.1772 0.0157 0.1449 0.064(2) Uiso 1.00 1 c R
H(37) H 0.3080 -0.3040 0.2892 0.21(1) Uiso 1.00 1 c R
H(38) H 0.2958 -0.2779 0.2453 0.21(1) Uiso 1.00 1 c R
H(39) H 0.3469 -0.2445 0.2688 0.21(1) Uiso 1.00 1 c R
H(40) H 0.1404 0.1750 0.3371 0.137(5) Uiso 1.00 1 c R
H(41) H 0.0895 0.1325 0.3176 0.137(5) Uiso 1.00 1 c R
H(42) H 0.1018 0.1245 0.3631 0.137(5) Uiso 1.00 1 c R
H(43) H 0.0933 0.1747 0.0742 0.059(2) Uiso 1.00 1 c R
H(44) H 0.0107 0.2490 0.0637 0.068(2) Uiso 1.00 1 c R
H(45) H 0.1038 0.4471 0.0556 0.061(2) Uiso 1.00 1 c R
H(46) H 0.1836 0.3730 0.0666 0.054(2) Uiso 1.00 1 c R
H(47) H -0.0377 0.5587 0.1550 0.110(4) Uiso 1.00 1 c R
H(48) H -0.1018 0.5520 0.1518 0.110(4) Uiso 1.00 1 c R
H(49) H -0.0667 0.4813 0.1673 0.110(4) Uiso 1.00 1 c R
H(50) H -0.0221 0.2803 -0.0812 0.102(3) Uiso 1.00 1 c R
H(51) H -0.0507 0.3503 -0.1032 0.102(3) Uiso 1.00 1 c R
H(52) H 0.0126 0.3527 -0.0935 0.102(3) Uiso 1.00 1 c R
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
O(1) I(1) O(3) 162.5(2) yes
O(1) I(1) C(14) 80.6(2) yes
O(3) I(1) C(14) 81.9(2) yes
O(5) I(2) O(7) 163.6(2) yes
O(5) I(2) C(24) 80.9(2) yes
O(7) I(2) C(24) 82.8(2) yes
O(9) I(3) O(11) 161.0(2) yes
O(9) I(3) C(34) 80.1(3) yes
O(11) I(3) C(34) 80.9(3) yes
O(13) I(4) O(15) 162.3(2) yes
O(13) I(4) C(44) 82.9(2) yes
O(15) I(4) C(44) 79.4(2) yes
C(17) O(1) I(1) 109.6(5) yes
C(19) O(3) I(1) 107.0(6) yes
C(27) O(5) I(2) 110.7(7) yes
C(29) O(7) I(2) 112.1(6) yes
C(37) O(9) I(3) 110.7(6) yes
C(39) O(11) I(3) 109.6(6) yes
C(47) O(13) I(4) 109.7(5) yes
C(49) O(15) I(4) 110.8(5) yes
C(2) C(1) C(8) 108.5(5) yes
C(2) C(1) C(9) 109.6(5) yes
C(2) C(1) C(11) 111.8(5) yes
C(8) C(1) C(9) 109.2(5) yes
C(8) C(1) C(11) 107.3(5) yes
C(9) C(1) C(11) 110.5(5) yes
C(3) C(2) H(1) 109.5 no
C(3) C(2) H(2) 109.2 no
C(3) C(2) C(1) 110.5(5) yes
H(1) C(2) H(2) 109.5 no
H(1) C(2) C(1) 109.2 no
H(2) C(2) C(1) 108.9 no
C(4) C(3) C(10) 108.6(5) yes
C(4) C(3) C(21) 111.1(5) yes
C(4) C(3) C(2) 109.2(5) yes
C(10) C(3) C(21) 112.2(5) yes
C(10) C(3) C(2) 108.3(5) yes
C(21) C(3) C(2) 107.5(5) yes
C(5) C(4) H(3) 108.7 no
C(5) C(4) H(4) 108.9 no
C(5) C(4) C(3) 110.9(5) yes
H(3) C(4) H(4) 109.5 no
H(3) C(4) C(3) 109.3 no
H(4) C(4) C(3) 109.5 no
C(6) C(5) C(9) 108.8(5) yes
C(6) C(5) C(31) 107.9(5) yes
C(6) C(5) C(4) 108.8(5) yes
C(9) C(5) C(31) 111.9(5) yes
C(9) C(5) C(4) 108.3(5) yes
C(31) C(5) C(4) 111.1(5) yes
C(7) C(6) H(5) 109.2 no
C(7) C(6) H(6) 109.0 no
C(7) C(6) C(5) 111.4(5) yes
H(5) C(6) H(6) 109.5 no
H(5) C(6) C(5) 109.0 no
H(6) C(6) C(5) 108.7 no
C(8) C(7) C(10) 108.4(5) yes
C(8) C(7) C(41) 111.9(5) yes
C(8) C(7) C(6) 108.7(5) yes
C(10) C(7) C(41) 109.7(5) yes
C(10) C(7) C(6) 107.8(5) yes
C(41) C(7) C(6) 110.2(5) yes
H(7) C(8) H(8) 109.5 no
H(7) C(8) C(1) 108.7 no
H(7) C(8) C(7) 108.1 no
H(8) C(8) C(1) 109.4 no
H(8) C(8) C(7) 109.8 no
C(1) C(8) C(7) 111.4(5) yes
H(9) C(9) H(10) 109.5 no
H(9) C(9) C(1) 109.5 no
H(9) C(9) C(5) 109.1 no
H(10) C(9) C(1) 109.4 no
H(10) C(9) C(5) 109.2 no
C(1) C(9) C(5) 110.2(5) yes
H(11) C(10) H(12) 109.5 no
H(11) C(10) C(3) 108.5 no
H(11) C(10) C(7) 108.9 no
H(12) C(10) C(3) 109.4 no
H(12) C(10) C(7) 108.6 no
C(3) C(10) C(7) 112.0(5) yes
C(12) C(11) C(16) 118.1(5) yes
C(12) C(11) C(1) 119.3(5) yes
C(16) C(11) C(1) 122.5(5) yes
C(13) C(12) H(13) 120.0 no
C(13) C(12) C(11) 121.2(6) yes
H(13) C(12) C(11) 118.8 no
C(14) C(13) H(14) 120.4 no
C(14) C(13) C(12) 118.8(6) yes
H(14) C(13) C(12) 120.8 no
C(15) C(14) I(1) 121.0(5) yes
C(15) C(14) C(13) 122.5(6) yes
I(1) C(14) C(13) 116.4(5) yes
C(16) C(15) H(15) 120.3 no
C(16) C(15) C(14) 118.8(6) yes
H(15) C(15) C(14) 120.8 no
H(16) C(16) C(11) 119.3 no
H(16) C(16) C(15) 120.1 no
C(11) C(16) C(15) 120.5(6) yes
C(18) C(17) O(1) 116.4(7) yes
C(18) C(17) O(2) 120.7(8) yes
O(1) C(17) O(2) 122.9(8) yes
H(17) C(18) H(18) 109.5 no
H(17) C(18) H(19) 109.5 no
H(17) C(18) C(17) 110.3 no
H(18) C(18) H(19) 109.5 no
H(18) C(18) C(17) 110.3 no
H(19) C(18) C(17) 107.8 no
C(20) C(19) O(3) 110.3(9) yes
C(20) C(19) O(4) 124.6(8) yes
O(3) C(19) O(4) 125.0(8) yes
H(20) C(20) H(21) 109.5 no
H(20) C(20) H(22) 109.5 no
H(20) C(20) C(19) 109.2 no
H(21) C(20) H(22) 109.5 no
H(21) C(20) C(19) 111.0 no
H(22) C(20) C(19) 108.2 no
C(22) C(21) C(26) 118.5(6) yes
C(22) C(21) C(3) 118.5(5) yes
C(26) C(21) C(3) 122.9(5) yes
C(23) C(22) H(23) 120.4 no
C(23) C(22) C(21) 120.1(6) yes
H(23) C(22) C(21) 119.5 no
C(24) C(23) H(24) 120.8 no
C(24) C(23) C(22) 119.0(6) yes
H(24) C(23) C(22) 120.1 no
C(25) C(24) I(2) 119.9(5) yes
C(25) C(24) C(23) 122.7(6) yes
I(2) C(24) C(23) 117.2(5) yes
C(26) C(25) H(25) 121.0 no
C(26) C(25) C(24) 118.2(6) yes
H(25) C(25) C(24) 120.9 no
H(26) C(26) C(21) 118.9 no
H(26) C(26) C(25) 119.8 no
C(21) C(26) C(25) 121.3(6) yes
C(28) C(27) O(5) 115(1) yes
C(28) C(27) O(6) 121(1) yes
O(5) C(27) O(6) 122(1) yes
H(27) C(28) H(28) 109.5 no
H(27) C(28) H(29) 109.5 no
H(27) C(28) C(27) 109.9 no
H(28) C(28) H(29) 109.5 no
H(28) C(28) C(27) 111.0 no
H(29) C(28) C(27) 107.5 no
C(30) C(29) O(7) 115(1) yes
C(30) C(29) O(8) 123.3(9) yes
O(7) C(29) O(8) 120.7(9) yes
H(30) C(30) H(31) 109.5 no
H(30) C(30) H(32) 109.5 no
H(30) C(30) C(29) 110.5 no
H(31) C(30) H(32) 109.5 no
H(31) C(30) C(29) 108.1 no
H(32) C(30) C(29) 109.8 no
C(32) C(31) C(36) 118.2(6) yes
C(32) C(31) C(5) 122.8(6) yes
C(36) C(31) C(5) 118.8(6) yes
C(33) C(32) H(33) 120.0 no
C(33) C(32) C(31) 120.9(6) yes
H(33) C(32) C(31) 119.1 no
C(34) C(33) H(34) 121.1 no
C(34) C(33) C(32) 118.6(6) yes
H(34) C(33) C(32) 120.3 no
C(35) C(34) I(3) 118.4(5) yes
C(35) C(34) C(33) 122.2(7) yes
I(3) C(34) C(33) 119.4(5) yes
C(36) C(35) H(35) 120.5 no
C(36) C(35) C(34) 119.6(7) yes
H(35) C(35) C(34) 119.8 no
H(36) C(36) C(31) 119.3 no
H(36) C(36) C(35) 120.2 no
C(31) C(36) C(35) 120.5(6) yes
C(38) C(37) O(9) 114(1) yes
C(38) C(37) O(10) 126(1) yes
O(9) C(37) O(10) 119(1) yes
H(37) C(38) H(38) 109.5 no
H(37) C(38) H(39) 109.5 no
H(37) C(38) C(37) 108.3 no
H(38) C(38) H(39) 109.5 no
H(38) C(38) C(37) 114.2 no
H(39) C(38) C(37) 105.8 no
C(40) C(39) O(11) 116.0(9) yes
C(40) C(39) O(12) 123.0(9) yes
O(11) C(39) O(12) 120.8(9) yes
H(40) C(40) H(41) 109.5 no
H(40) C(40) H(42) 109.5 no
H(40) C(40) C(39) 109.6 no
H(41) C(40) H(42) 109.5 no
H(41) C(40) C(39) 108.0 no
H(42) C(40) C(39) 110.8 no
C(42) C(41) C(46) 117.0(5) yes
C(42) C(41) C(7) 119.3(6) yes
C(46) C(41) C(7) 123.6(5) yes
C(43) C(42) H(43) 119.4 no
C(43) C(42) C(41) 121.8(6) yes
H(43) C(42) C(41) 118.8 no
C(44) C(43) H(44) 121.0 no
C(44) C(43) C(42) 117.3(6) yes
H(44) C(43) C(42) 121.7 no
C(45) C(44) I(4) 120.0(5) yes
C(45) C(44) C(43) 123.3(6) yes
I(4) C(44) C(43) 116.3(4) yes
C(46) C(45) H(45) 121.9 no
C(46) C(45) C(44) 117.3(6) yes
H(45) C(45) C(44) 120.8 no
H(46) C(46) C(41) 118.2 no
H(46) C(46) C(45) 118.6 no
C(41) C(46) C(45) 123.2(5) yes
C(48) C(47) O(13) 115.1(7) yes
C(48) C(47) O(14) 123.8(8) yes
O(13) C(47) O(14) 121.0(8) yes
H(47) C(48) H(48) 109.5 no
H(47) C(48) H(49) 109.5 no
H(47) C(48) C(47) 109.8 no
H(48) C(48) H(49) 109.5 no
H(48) C(48) C(47) 109.3 no
H(49) C(48) C(47) 109.3 no
C(50) C(49) O(15) 113.1(7) yes
C(50) C(49) O(16) 124.4(8) yes
O(15) C(49) O(16) 122.4(8) yes
H(50) C(50) H(51) 109.5 no
H(50) C(50) H(52) 109.5 no
H(50) C(50) C(49) 109.3 no
H(51) C(50) H(52) 109.5 no
H(51) C(50) C(49) 108.1 no
H(52) C(50) C(49) 111.0 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
I(1) O(1) 2.170(5) yes
I(1) O(3) 2.173(6) yes
I(1) C(14) 2.097(7) yes
I(2) O(5) 2.157(6) yes
I(2) O(7) 2.192(6) yes
I(2) C(24) 2.094(7) yes
I(3) O(9) 2.153(7) yes
I(3) O(11) 2.139(6) yes
I(3) C(34) 2.078(7) yes
I(4) O(13) 2.156(6) yes
I(4) O(15) 2.188(6) yes
I(4) C(44) 2.109(6) yes
O(1) C(17) 1.28(1) yes
O(2) C(17) 1.23(1) yes
O(3) C(19) 1.33(1) yes
O(4) C(19) 1.21(1) yes
O(5) C(27) 1.30(1) yes
O(6) C(27) 1.20(2) yes
O(7) C(29) 1.28(1) yes
O(8) C(29) 1.26(1) yes
O(9) C(37) 1.31(1) yes
O(10) C(37) 1.23(1) yes
O(11) C(39) 1.31(1) yes
O(12) C(39) 1.23(1) yes
O(13) C(47) 1.332(9) yes
O(14) C(47) 1.22(1) yes
O(15) C(49) 1.28(1) yes
O(16) C(49) 1.221(9) yes
C(1) C(2) 1.523(8) yes
C(1) C(8) 1.547(8) yes
C(1) C(9) 1.549(9) yes
C(1) C(11) 1.558(8) yes
C(2) C(3) 1.547(8) yes
C(2) H(1) 0.9501 no
C(2) H(2) 0.9501 no
C(3) C(4) 1.545(8) yes
C(3) C(10) 1.540(8) yes
C(3) C(21) 1.536(8) yes
C(4) C(5) 1.538(8) yes
C(4) H(3) 0.9499 no
C(4) H(4) 0.9501 no
C(5) C(6) 1.554(8) yes
C(5) C(9) 1.551(8) yes
C(5) C(31) 1.512(9) yes
C(6) C(7) 1.543(8) yes
C(6) H(5) 0.9500 no
C(6) H(6) 0.9499 no
C(7) C(8) 1.530(8) yes
C(7) C(10) 1.532(8) yes
C(7) C(41) 1.512(8) yes
C(8) H(7) 0.9499 no
C(8) H(8) 0.9501 no
C(9) H(9) 0.9501 no
C(9) H(10) 0.9501 no
C(10) H(11) 0.9501 no
C(10) H(12) 0.9499 no
C(11) C(12) 1.419(9) yes
C(11) C(16) 1.394(9) yes
C(12) C(13) 1.350(9) yes
C(12) H(13) 0.9499 no
C(13) C(14) 1.40(1) yes
C(13) H(14) 0.9499 no
C(14) C(15) 1.34(1) yes
C(15) C(16) 1.406(8) yes
C(15) H(15) 0.9500 no
C(16) H(16) 0.9501 no
C(17) C(18) 1.52(1) yes
C(18) H(17) 0.9500 no
C(18) H(18) 0.9501 no
C(18) H(19) 0.9499 no
C(19) C(20) 1.51(2) yes
C(20) H(20) 0.9500 no
C(20) H(21) 0.9499 no
C(20) H(22) 0.9500 no
C(21) C(22) 1.410(8) yes
C(21) C(26) 1.397(8) yes
C(22) C(23) 1.39(1) yes
C(22) H(23) 0.9501 no
C(23) C(24) 1.388(9) yes
C(23) H(24) 0.9501 no
C(24) C(25) 1.364(9) yes
C(25) C(26) 1.401(9) yes
C(25) H(25) 0.9500 no
C(26) H(26) 0.9501 no
C(27) C(28) 1.47(2) yes
C(28) H(27) 0.9500 no
C(28) H(28) 0.9500 no
C(28) H(29) 0.9499 no
C(29) C(30) 1.50(2) yes
C(30) H(30) 0.9498 no
C(30) H(31) 0.9500 no
C(30) H(32) 0.9500 no
C(31) C(32) 1.427(9) yes
C(31) C(36) 1.395(9) yes
C(32) C(33) 1.39(1) yes
C(32) H(33) 0.9500 no
C(33) C(34) 1.37(1) yes
C(33) H(34) 0.9501 no
C(34) C(35) 1.38(1) yes
C(35) C(36) 1.39(1) yes
C(35) H(35) 0.9499 no
C(36) H(36) 0.9500 no
C(37) C(38) 1.47(2) yes
C(38) H(37) 0.9501 no
C(38) H(38) 0.9499 no
C(38) H(39) 0.9500 no
C(39) C(40) 1.44(2) yes
C(40) H(40) 0.9501 no
C(40) H(41) 0.9499 no
C(40) H(42) 0.9500 no
C(41) C(42) 1.389(8) yes
C(41) C(46) 1.406(9) yes
C(42) C(43) 1.410(9) yes
C(42) H(43) 0.9500 no
C(43) C(44) 1.37(1) yes
C(43) H(44) 0.9500 no
C(44) C(45) 1.390(9) yes
C(45) C(46) 1.363(8) yes
C(45) H(45) 0.9501 no
C(46) H(46) 0.9499 no
C(47) C(48) 1.48(1) yes
C(48) H(47) 0.9501 no
C(48) H(48) 0.9499 no
C(48) H(49) 0.9500 no
C(49) C(50) 1.51(1) yes
C(50) H(50) 0.9500 no
C(50) H(51) 0.9500 no
C(50) H(52) 0.9500 no
