#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/07/4020758.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_4020758
loop_
_publ_author_name
'Ulrich Darbost'
'Xianshun Zeng'
'Michel Giorgi'
'Ivan Jabin'
_publ_section_title
;
 Optically Pure Calix[6]tris-ammoniums: Syntheses and
 Host-Guest Properties toward Neutral Guests
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              10552
_journal_page_last               10560
_journal_paper_doi               10.1021/jo051886y
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C93 H123 F9 N4 O12.5'
_chemical_formula_weight         1667.96
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.9165(2)
_cell_length_b                   19.0923(3)
_cell_length_c                   26.6298(5)
_cell_measurement_temperature    223(2)
_cell_volume                     9617.6(3)
_diffrn_ambient_temperature      223(2)
_exptl_crystal_density_diffrn    1.152
_refine_diff_density_rms         0.053
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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_database_code               4020758
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
F1 F -0.3838(7) -0.5606(7) -0.0930(3) 0.227(7) Uani 1 1 d . . .
F2 F -0.3216(5) -0.4807(4) -0.1267(3) 0.150(3) Uani 1 1 d . . .
F3 F -0.2867(8) -0.5822(7) -0.1222(4) 0.220(6) Uani 1 1 d . . .
F4 F -0.4175(11) -0.0166(9) -0.0695(4) 0.271(9) Uani 1 1 d . . .
F5 F -0.3923(8) 0.0610(7) -0.1107(5) 0.233(7) Uani 1 1 d . . .
F6 F -0.3169(6) -0.0125(8) -0.0939(4) 0.221(6) Uani 1 1 d . . .
F7 F -0.3792(11) -0.2572(11) -0.0258(8) 0.178(7) Uiso 0.50 1 d P . .
F8 F -0.4511(14) -0.2086(16) -0.0730(10) 0.197(9) Uiso 0.50 1 d P . .
F9 F -0.4539(13) -0.3145(13) -0.0612(9) 0.168(6) Uiso 0.50 1 d P . .
F10 F -0.4708(11) -0.2561(15) -0.0760(8) 0.167(7) Uiso 0.50 1 d P . .
F11 F -0.4110(14) -0.3218(14) -0.0329(10) 0.108(7) Uiso 0.25 1 d P . .
F12 F -0.3803(18) -0.3830(19) -0.0446(13) 0.149(11) Uiso 0.25 1 d P . .
F13 F -0.4288(10) -0.3781(10) -0.1166(7) 0.157(6) Uiso 0.50 1 d P . .
O1 O -0.3649(2) -0.1192(2) -0.32433(16) 0.0513(10) Uani 1 1 d . . .
O2 O -0.4875(2) -0.2525(3) -0.38239(16) 0.0584(12) Uani 1 1 d . . .
O3 O -0.3490(2) -0.3915(2) -0.33270(18) 0.0589(12) Uani 1 1 d . . .
O4 O -0.1880(3) -0.4289(3) -0.22856(18) 0.0649(12) Uani 1 1 d . . .
O5 O -0.1115(3) -0.2145(4) -0.2032(2) 0.0813(17) Uani 1 1 d . . .
O6 O -0.1731(3) -0.0526(3) -0.21482(18) 0.0675(13) Uani 1 1 d . . .
O7 O -0.4078(3) -0.6181(3) -0.1835(2) 0.0864(17) Uani 1 1 d . . .
O8 O -0.3620(5) -0.5216(4) -0.2140(2) 0.121(3) Uani 1 1 d . . .
O9 O -0.4597(3) -0.0315(3) -0.1707(2) 0.0827(16) Uani 1 1 d . . .
O10 O -0.3563(5) -0.0836(5) -0.1710(3) 0.140(4) Uani 1 1 d . . .
O11 O -0.3309(9) -0.2898(8) -0.1449(6) 0.103(4) Uiso 0.50 1 d P . .
O12 O -0.3169(12) -0.2475(13) -0.0690(9) 0.159(7) Uiso 0.50 1 d P . .
O13 O -0.2977(12) -0.2858(12) -0.1016(9) 0.147(6) Uiso 0.50 1 d P . .
O14 O -0.3857(11) -0.2808(10) -0.1524(7) 0.132(5) Uiso 0.50 1 d P . .
O15 O -0.032(3) -0.682(3) -0.4190(18) 0.145(14) Uiso 0.25 1 d P . .
O16 O -0.0091(17) -0.7237(17) -0.4333(13) 0.086(9) Uiso 0.25 1 d P . .
N1 N -0.2598(5) -0.2528(4) -0.2667(3) 0.095(2) Uani 1 1 d . . .
N2 N -0.5078(3) -0.1384(3) -0.2314(2) 0.0553(13) Uani 1 1 d . . .
N4 N -0.2478(4) -0.1793(4) -0.1693(3) 0.085(2) Uani 1 1 d . . .
N6 N -0.3409(4) -0.3799(3) -0.2232(2) 0.0724(17) Uani 1 1 d . . .
C1 C -0.2551(4) -0.0212(4) -0.2987(3) 0.0604(17) Uani 1 1 d . . .
H1A H -0.2761 -0.0557 -0.2770 0.072 Uiso 1 1 d R . .
H1B H -0.2554 0.0235 -0.2823 0.072 Uiso 1 1 d R . .
C2 C -0.2969(3) -0.0172(3) -0.3461(2) 0.0497(15) Uani 1 1 d . . .
C3 C -0.2853(4) 0.0364(4) -0.3808(3) 0.0573(17) Uani 1 1 d . . .
H3 H -0.2494 0.0707 -0.3739 0.069 Uiso 1 1 d R . .
C4 C -0.3227(4) 0.0423(3) -0.4257(3) 0.0559(16) Uani 1 1 d . . .
C5 C -0.3751(4) -0.0066(4) -0.4350(3) 0.0588(17) Uani 1 1 d . . .
H5 H -0.4013 -0.0036 -0.4658 0.071 Uiso 1 1 d R . .
C6 C -0.3894(3) -0.0620(3) -0.4016(2) 0.0502(15) Uani 1 1 d . . .
C7 C -0.3506(3) -0.0657(3) -0.3581(2) 0.0472(15) Uani 1 1 d . . .
C8 C -0.4197(4) -0.0980(3) -0.2891(3) 0.0529(16) Uani 1 1 d . . .
H8A H -0.4579 -0.0763 -0.3070 0.064 Uiso 1 1 d R . .
H8B H -0.4004 -0.0652 -0.2654 0.064 Uiso 1 1 d R . .
C9 C -0.4452(4) -0.1599(3) -0.2610(3) 0.0518(15) Uani 1 1 d . . .
H9A H -0.4600 -0.1956 -0.2841 0.062 Uiso 1 1 d R . .
H9B H -0.4098 -0.1785 -0.2388 0.062 Uiso 1 1 d R . .
C10 C -0.5355(4) -0.1879(4) -0.1921(3) 0.0619(18) Uani 1 1 d . . .
H10 H -0.4983 -0.1967 -0.1685 0.074 Uiso 1 1 d R . .
C11 C -0.5952(5) -0.1491(5) -0.1650(4) 0.087(3) Uani 1 1 d . . .
H11A H -0.6191 -0.1816 -0.1434 0.105 Uiso 1 1 d R . .
H11B H -0.5771 -0.1109 -0.1454 0.105 Uiso 1 1 d R . .
H11C H -0.6278 -0.1315 -0.1896 0.105 Uiso 1 1 d R . .
C12 C -0.5577(3) -0.2582(4) -0.2116(3) 0.0594(17) Uani 1 1 d . . .
C13 C -0.5802(4) -0.2703(4) -0.2609(3) 0.0668(19) Uani 1 1 d . . .
H13 H -0.5821 -0.2326 -0.2847 0.080 Uiso 1 1 d R . .
C14 C -0.6006(5) -0.3375(5) -0.2759(4) 0.081(2) Uani 1 1 d . . .
H14 H -0.6148 -0.3458 -0.3100 0.097 Uiso 1 1 d R . .
C15 C -0.5990(5) -0.3917(5) -0.2420(4) 0.089(3) Uani 1 1 d . . .
H15 H -0.6126 -0.4376 -0.2530 0.107 Uiso 1 1 d R . .
C16 C -0.5788(5) -0.3797(5) -0.1941(4) 0.085(3) Uani 1 1 d . . .
H16 H -0.5800 -0.4173 -0.1702 0.102 Uiso 1 1 d R . .
C17 C -0.5577(4) -0.3140(5) -0.1783(3) 0.078(2) Uani 1 1 d . . .
H17 H -0.5423 -0.3069 -0.1444 0.093 Uiso 1 1 d R . .
C18 C -0.3088(5) 0.1008(4) -0.4637(3) 0.084(3) Uani 1 1 d . . .
C19 C -0.3707(11) 0.1418(13) -0.4726(14) 0.42(3) Uani 1 1 d . . .
H19A H -0.3516 0.1873 -0.4797 0.504 Uiso 1 1 d R . .
H19B H -0.4089 0.1321 -0.4952 0.504 Uiso 1 1 d R . .
H19C H -0.3878 0.1407 -0.4386 0.504 Uiso 1 1 d R . .
C20 C -0.2978(17) 0.0703(11) -0.5144(6) 0.251(15) Uani 1 1 d . . .
H20A H -0.3129 0.1012 -0.5407 0.301 Uiso 1 1 d R . .
H20B H -0.2488 0.0589 -0.5189 0.301 Uiso 1 1 d R . .
H20C H -0.3255 0.0283 -0.5153 0.301 Uiso 1 1 d R . .
C21 C -0.2410(10) 0.1358(13) -0.4543(10) 0.265(16) Uani 1 1 d . . .
H21A H -0.2497 0.1718 -0.4299 0.318 Uiso 1 1 d R . .
H21B H -0.2062 0.1038 -0.4416 0.318 Uiso 1 1 d R . .
H21C H -0.2239 0.1568 -0.4848 0.318 Uiso 1 1 d R . .
C22 C -0.4438(4) -0.1168(4) -0.4135(3) 0.0580(17) Uani 1 1 d . . .
H22A H -0.4766 -0.0981 -0.4376 0.070 Uiso 1 1 d R . .
H22B H -0.4686 -0.1284 -0.3832 0.070 Uiso 1 1 d R . .
C23 C -0.4112(3) -0.1833(4) -0.4342(2) 0.0535(16) Uani 1 1 d . . .
C24 C -0.3586(4) -0.1806(4) -0.4699(3) 0.0584(17) Uani 1 1 d . . .
H24 H -0.3419 -0.1358 -0.4812 0.070 Uiso 1 1 d R . .
C25 C -0.3288(4) -0.2410(5) -0.4905(3) 0.0644(19) Uani 1 1 d . . .
C26 C -0.3537(4) -0.3049(4) -0.4737(3) 0.0631(18) Uani 1 1 d . . .
H26 H -0.3343 -0.3476 -0.4868 0.076 Uiso 1 1 d R . .
C27 C -0.4070(4) -0.3097(4) -0.4375(2) 0.0547(16) Uani 1 1 d . . .
C28 C -0.4354(3) -0.2487(4) -0.4187(2) 0.0552(16) Uani 1 1 d . . .
C29 C -0.5561(4) -0.2527(5) -0.4035(3) 0.071(2) Uani 1 1 d . . .
H29A H -0.5626 -0.2940 -0.4235 0.085 Uiso 1 1 d R . .
H29B H -0.5902 -0.2523 -0.3767 0.085 Uiso 1 1 d R . .
H29C H -0.5624 -0.2118 -0.4240 0.085 Uiso 1 1 d R . .
C30 C -0.2695(4) -0.2375(5) -0.5300(3) 0.075(2) Uani 1 1 d . . .
C31 C -0.2048(7) -0.2759(13) -0.5063(7) 0.201(11) Uani 1 1 d . . .
H31A H -0.1857 -0.2480 -0.4795 0.241 Uiso 1 1 d R . .
H31B H -0.2183 -0.3210 -0.4935 0.241 Uiso 1 1 d R . .
H31C H -0.1697 -0.2817 -0.5320 0.241 Uiso 1 1 d R . .
C32 C -0.2863(15) -0.2833(10) -0.5723(7) 0.261(15) Uani 1 1 d . . .
H32A H -0.2453 -0.2929 -0.5924 0.314 Uiso 1 1 d R . .
H32B H -0.3054 -0.3265 -0.5598 0.314 Uiso 1 1 d R . .
H32C H -0.3213 -0.2600 -0.5924 0.314 Uiso 1 1 d R . .
C33 C -0.2562(10) -0.1649(8) -0.5483(7) 0.185(9) Uani 1 1 d . . .
H33A H -0.2174 -0.1661 -0.5715 0.222 Uiso 1 1 d R . .
H33B H -0.2977 -0.1479 -0.5651 0.222 Uiso 1 1 d R . .
H33C H -0.2448 -0.1344 -0.5208 0.222 Uiso 1 1 d R . .
C34 C -0.4343(4) -0.3807(4) -0.4224(3) 0.070(2) Uani 1 1 d . . .
H34A H -0.4662 -0.3981 -0.4476 0.084 Uiso 1 1 d R . .
H34B H -0.4591 -0.3758 -0.3911 0.084 Uiso 1 1 d R . .
C35 C -0.3777(4) -0.4364(4) -0.4149(3) 0.0636(18) Uani 1 1 d . . .
C36 C -0.3621(6) -0.4832(4) -0.4527(3) 0.084(3) Uani 1 1 d . . .
H36 H -0.3892 -0.4818 -0.4832 0.100 Uiso 1 1 d R . .
C37 C -0.3085(6) -0.5330(5) -0.4479(3) 0.093(3) Uani 1 1 d . . .
C38 C -0.2716(5) -0.5362(4) -0.4057(3) 0.072(2) Uani 1 1 d . . .
H38 H -0.2382 -0.5730 -0.3994 0.086 Uiso 1 1 d R . .
C39 C -0.2832(4) -0.4897(4) -0.3653(3) 0.0571(17) Uani 1 1 d . . .
C40 C -0.3366(4) -0.4397(4) -0.3711(3) 0.0555(16) Uani 1 1 d . . .
C41 C -0.4062(4) -0.4117(5) -0.3003(3) 0.072(2) Uani 1 1 d . . .
H41A H -0.3994 -0.4596 -0.2905 0.087 Uiso 1 1 d R . .
H41B H -0.4500 -0.4073 -0.3183 0.087 Uiso 1 1 d R . .
C42 C -0.4029(5) -0.3645(5) -0.2550(3) 0.082(2) Uani 1 1 d . . .
H42A H -0.4446 -0.3724 -0.2352 0.098 Uiso 1 1 d R . .
H42B H -0.4019 -0.3165 -0.2659 0.098 Uiso 1 1 d R . .
C43 C -0.2796(8) -0.5787(5) -0.4923(4) 0.174(9) Uani 1 1 d D . .
C44 C -0.3135(9) -0.5602(7) -0.5427(3) 0.145(5) Uani 1 1 d DU . .
C45 C -0.2726(10) -0.6549(5) -0.4750(5) 0.146(6) Uani 1 1 d DU . .
C47 C -0.2394(4) -0.4928(4) -0.3180(3) 0.0626(18) Uani 1 1 d . . .
H47A H -0.2232 -0.5399 -0.3128 0.075 Uiso 1 1 d R . .
H47B H -0.2682 -0.4787 -0.2902 0.075 Uiso 1 1 d R . .
C48 C -0.1752(4) -0.4470(4) -0.3174(2) 0.0547(16) Uani 1 1 d . . .
C49 C -0.1351(4) -0.4332(4) -0.3611(3) 0.0674(19) Uani 1 1 d . . .
H49 H -0.1527 -0.4500 -0.3927 0.081 Uiso 1 1 d R . .
C50 C -0.0736(4) -0.3952(5) -0.3608(3) 0.079(2) Uani 1 1 d . . .
C51 C -0.0501(4) -0.3691(5) -0.3141(3) 0.077(2) Uani 1 1 d . . .
H51 H -0.0071 -0.3426 -0.3125 0.092 Uiso 1 1 d R . .
C52 C -0.0864(4) -0.3814(4) -0.2704(3) 0.0673(19) Uani 1 1 d . . .
C53 C -0.1491(4) -0.4185(4) -0.2729(2) 0.0553(16) Uani 1 1 d . . .
C54 C -0.1670(6) -0.4887(5) -0.2004(3) 0.089(3) Uani 1 1 d . . .
H54A H -0.1172 -0.4868 -0.1939 0.107 Uiso 1 1 d R . .
H54B H -0.1923 -0.4877 -0.1692 0.107 Uiso 1 1 d R . .
H54C H -0.1780 -0.5311 -0.2181 0.107 Uiso 1 1 d R . .
C55 C -0.0315(4) -0.3834(6) -0.4087(3) 0.101(3) Uani 1 1 d D . .
C56 C 0.0477(6) -0.3708(18) -0.3993(12) 0.110(8) Uiso 0.40 1 d PDU . .
C57 C -0.001(3) -0.4563(14) -0.421(2) 0.190(19) Uiso 0.40 1 d PDU . .
C58 C -0.0779(11) -0.3749(16) -0.4556(6) 0.033(6) Uiso 0.20 1 d PDU . .
C59 C -0.0595(5) -0.3572(5) -0.2192(4) 0.091(3) Uani 1 1 d . . .
H59A H -0.0333 -0.3949 -0.2043 0.109 Uiso 1 1 d R . .
H59B H -0.0990 -0.3456 -0.1981 0.109 Uiso 1 1 d R . .
C60 C -0.0121(4) -0.2920(5) -0.2208(3) 0.071(2) Uani 1 1 d . . .
C61 C 0.0588(5) -0.2989(5) -0.2296(3) 0.080(2) Uani 1 1 d . . .
H61 H 0.0798 -0.3445 -0.2328 0.096 Uiso 1 1 d R . .
C62 C 0.1056(4) -0.2426(4) -0.2329(3) 0.072(2) Uani 1 1 d . . .
C63 C 0.0742(4) -0.1774(4) -0.2284(3) 0.0644(19) Uani 1 1 d . . .
H63 H 0.1031 -0.1365 -0.2327 0.077 Uiso 1 1 d R . .
C64 C 0.0033(4) -0.1650(4) -0.2184(3) 0.0658(19) Uani 1 1 d . . .
C65 C -0.0384(4) -0.2260(5) -0.2137(3) 0.073(2) Uani 1 1 d . . .
C66 C -0.1297(5) -0.2271(8) -0.1519(4) 0.124(5) Uani 1 1 d . . .
H66A H -0.0885 -0.2201 -0.1315 0.148 Uiso 1 1 d R . .
H66B H -0.1467 -0.2741 -0.1476 0.148 Uiso 1 1 d R . .
C67 C -0.1844(6) -0.1772(8) -0.1361(4) 0.112(4) Uani 1 1 d . . .
H67A H -0.1660 -0.1304 -0.1376 0.135 Uiso 1 1 d R . .
H67B H -0.1994 -0.1875 -0.1025 0.135 Uiso 1 1 d R . .
C68 C 0.1844(4) -0.2529(5) -0.2422(4) 0.081(2) Uani 1 1 d . . .
C69 C 0.2154(9) -0.3011(12) -0.2047(7) 0.206(10) Uani 1 1 d . . .
H69A H 0.2105 -0.2803 -0.1721 0.247 Uiso 1 1 d R . .
H69B H 0.1888 -0.3439 -0.2060 0.247 Uiso 1 1 d R . .
H69C H 0.2643 -0.3108 -0.2112 0.247 Uiso 1 1 d R . .
C70 C 0.1933(8) -0.2894(11) -0.2940(6) 0.163(7) Uani 1 1 d . . .
H70A H 0.2432 -0.2916 -0.3004 0.196 Uiso 1 1 d R . .
H70B H 0.1739 -0.3359 -0.2945 0.196 Uiso 1 1 d R . .
H70C H 0.1709 -0.2616 -0.3195 0.196 Uiso 1 1 d R . .
C71 C 0.2210(6) -0.1878(7) -0.2532(10) 0.207(12) Uani 1 1 d . . .
H71A H 0.2562 -0.1840 -0.2274 0.248 Uiso 1 1 d R . .
H71B H 0.2434 -0.1867 -0.2855 0.248 Uiso 1 1 d R . .
H71C H 0.1884 -0.1494 -0.2505 0.248 Uiso 1 1 d R . .
C72 C -0.0262(4) -0.0930(4) -0.2157(3) 0.073(2) Uani 1 1 d . . .
H72A H 0.0105 -0.0590 -0.2108 0.087 Uiso 1 1 d R . .
H72B H -0.0582 -0.0918 -0.1878 0.087 Uiso 1 1 d R . .
C73 C -0.0680(4) -0.0752(4) -0.2635(3) 0.071(2) Uani 1 1 d . . .
C74 C -0.0367(4) -0.0799(5) -0.3097(3) 0.078(2) Uani 1 1 d . . .
H74 H 0.0120 -0.0936 -0.3118 0.093 Uiso 1 1 d R . .
C75 C -0.0717(4) -0.0647(5) -0.3542(3) 0.075(2) Uani 1 1 d . . .
C76 C -0.1442(4) -0.0472(4) -0.3503(3) 0.0660(19) Uani 1 1 d . . .
H76 H -0.1715 -0.0382 -0.3800 0.079 Uiso 1 1 d R . .
C77 C -0.1784(4) -0.0409(4) -0.3039(3) 0.0572(17) Uani 1 1 d . . .
C78 C -0.1391(4) -0.0551(4) -0.2609(3) 0.0594(17) Uani 1 1 d . . .
C79 C -0.1713(7) 0.0131(6) -0.1895(5) 0.116(4) Uani 1 1 d . . .
H79A H -0.1941 0.0471 -0.2104 0.139 Uiso 1 1 d R . .
H79B H -0.1964 0.0091 -0.1583 0.139 Uiso 1 1 d R . .
H79C H -0.1235 0.0275 -0.1830 0.139 Uiso 1 1 d R . .
C80 C -0.0373(5) -0.0690(7) -0.4058(4) 0.104(4) Uani 1 1 d . . .
C81 C -0.0800(7) -0.1056(15) -0.4428(5) 0.209(12) Uani 1 1 d . . .
H81A H -0.1243 -0.0823 -0.4482 0.251 Uiso 1 1 d R . .
H81B H -0.0546 -0.1084 -0.4739 0.251 Uiso 1 1 d R . .
H81C H -0.0886 -0.1520 -0.4302 0.251 Uiso 1 1 d R . .
C82 C 0.0362(6) -0.0948(10) -0.4023(5) 0.143(6) Uani 1 1 d . . .
H82A H 0.0555 -0.0995 -0.4355 0.171 Uiso 1 1 d R . .
H82B H 0.0637 -0.0618 -0.3835 0.171 Uiso 1 1 d R . .
H82C H 0.0372 -0.1395 -0.3858 0.171 Uiso 1 1 d R . .
C83 C -0.0308(10) 0.0074(10) -0.4261(7) 0.176(8) Uani 1 1 d . . .
H83A H -0.0763 0.0290 -0.4297 0.211 Uiso 1 1 d R . .
H83B H -0.0044 0.0312 -0.4004 0.211 Uiso 1 1 d R . .
H83C H -0.0056 0.0102 -0.4573 0.211 Uiso 1 1 d R . .
C84 C -0.2503(4) -0.2492(5) -0.3088(4) 0.075(2) Uani 1 1 d . . .
C85 C -0.2403(6) -0.2455(7) -0.3612(4) 0.104(3) Uani 1 1 d . . .
H85A H -0.2815 -0.2651 -0.3770 0.125 Uiso 1 1 d R . .
H85B H -0.2351 -0.1975 -0.3712 0.125 Uiso 1 1 d R . .
H85C H -0.1993 -0.2715 -0.3713 0.125 Uiso 1 1 d R . .
C86 C -0.3760(5) -0.5618(4) -0.1810(3) 0.075(2) Uani 1 1 d . . .
C87 C -0.3503(9) -0.5429(8) -0.1303(5) 0.141(6) Uani 1 1 d . . .
C88 C -0.4005(5) -0.0446(5) -0.1545(3) 0.075(2) Uani 1 1 d . . .
C89 C -0.3792(8) -0.0028(7) -0.1084(5) 0.120(4) Uani 1 1 d . . .
C90 C -0.3593(8) -0.2817(7) -0.1069(6) 0.120(4) Uiso 1 1 d . . .
C92 C -0.071(3) -0.614(4) -0.398(2) 0.115(16) Uiso 0.25 1 d P . .
C93 C 0.013(8) -0.602(8) -0.427(5) 0.21(5) Uiso 0.20 1 d P . .
C94 C -0.028(3) -0.786(3) -0.435(2) 0.135(15) Uiso 0.30 1 d P . .
C95 C -0.033(3) -0.730(2) -0.4193(17) 0.076(11) Uiso 0.25 1 d P . .
C96 C 0.033(3) -0.812(3) -0.471(2) 0.086(16) Uiso 0.15 1 d P . .
C97 C -0.0757(18) -0.696(3) -0.4118(12) 0.087(8) Uiso 0.35 1 d P . .
C99 C 0.021(5) -0.660(5) -0.422(3) 0.08(2) Uiso 0.10 1 d P . .
C100 C -0.040(4) -0.609(3) -0.418(2) 0.196(19) Uiso 0.50 1 d P . .
C101 C -0.066(3) -0.650(4) -0.412(2) 0.033(12) Uiso 0.10 1 d P . .
C102 C -0.076(4) -0.735(4) -0.423(3) 0.080(17) Uiso 0.15 1 d P . .
C103 C -0.037(5) -0.818(5) -0.486(3) 0.12(2) Uiso 0.15 1 d P . .
C46A C -0.3511(17) -0.617(3) -0.488(2) 0.22(2) Uiso 0.50 1 d PDU . .
C46B C -0.2019(9) -0.5634(11) -0.5068(7) 0.087(5) Uiso 0.50 1 d PD . .
C56A C 0.0411(7) -0.4197(10) -0.4074(7) 0.096(5) Uiso 0.60 1 d PDU . .
C57A C -0.0673(9) -0.4158(11) -0.4552(5) 0.063(5) Uiso 0.40 1 d PDU . .
C58A C -0.0219(11) -0.3037(6) -0.4157(8) 0.112(6) Uiso 0.60 1 d PDU . .
C91A C -0.4058(14) -0.2605(14) -0.0701(10) 0.110(7) Uiso 0.50 1 d P . .
C91B C -0.4069(18) -0.3327(18) -0.0834(13) 0.137(9) Uiso 0.50 1 d P . .
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
F1 C87 1.225(15) . ?
F2 C87 1.308(13) . ?
F3 C87 1.43(2) . ?
F4 C89 1.29(2) . ?
F5 C89 1.244(15) . ?
F6 C89 1.252(16) . ?
F7 C91A 1.28(3) . ?
F7 F11 1.38(3) . ?
F7 O12 1.66(3) . ?
F8 F10 0.98(3) . ?
F8 C91A 1.31(3) . ?
F9 F11 1.12(3) . ?
F9 C91B 1.12(3) . ?
F9 F10 1.22(3) . ?
F9 C91A 1.39(3) . ?
F10 C91A 1.24(3) . ?
F11 F12 1.34(4) . ?
F11 C91B 1.36(4) . ?
F11 C91A 1.54(4) . ?
F12 C91B 1.50(5) . ?
F13 C91B 1.31(3) . ?
O1 C7 1.388(7) . ?
O1 C8 1.457(8) . ?
O2 C28 1.381(8) . ?
O2 C29 1.415(8) . ?
O3 C40 1.394(8) . ?
O3 C41 1.436(9) . ?
O4 C53 1.405(8) . ?
O4 C54 1.423(10) . ?
O5 C65 1.427(10) . ?
O5 C66 1.429(11) . ?
O6 C78 1.387(9) . ?
O6 C79 1.423(12) . ?
O7 C86 1.234(10) . ?
O8 C86 1.196(10) . ?
O9 C88 1.225(10) . ?
O10 C88 1.203(11) . ?
O11 O14 1.07(2) . ?
O11 C90 1.156(19) . ?
O11 O13 1.32(3) . ?
O12 O13 1.19(3) . ?
O12 C90 1.45(3) . ?
O12 C91A 1.70(4) . ?
O13 C90 1.18(2) . ?
O14 C90 1.31(2) . ?
O15 C97 0.89(6) . ?
O15 C101 0.90(8) . ?
O15 C95 0.92(6) . ?
O15 O16 0.99(6) . ?
O15 C99 1.08(10) . ?
O15 C102 1.33(10) . ?
O15 C100 1.39(8) . ?
O15 C92 1.58(9) . ?
O15 C93 1.76(16) . ?
O16 C95 0.59(5) . ?
O16 C94 1.24(6) . ?
O16 C102 1.31(8) . ?
O16 C99 1.37(11) . ?
O16 C97 1.48(5) . ?
O16 C101 1.85(8) . ?
N1 C84 1.137(11) . ?
N2 C9 1.481(9) . ?
N2 C10 1.504(9) . ?
N4 C67 1.489(13) . ?
N6 C42 1.477(11) . ?
C1 C2 1.491(10) . ?
C1 C77 1.505(10) . ?
C1 H1A 0.9603 . ?
C1 H1B 0.9597 . ?
C2 C3 1.397(9) . ?
C2 C7 1.410(9) . ?
C3 C4 1.394(10) . ?
C3 H3 0.9599 . ?
C4 C5 1.384(10) . ?
C4 C18 1.531(10) . ?
C5 C6 1.408(10) . ?
C5 H5 0.9603 . ?
C6 C7 1.374(9) . ?
C6 C22 1.502(10) . ?
C8 C9 1.480(9) . ?
C8 H8A 0.9601 . ?
C8 H8B 0.9597 . ?
C9 H9A 0.9601 . ?
C9 H9B 0.9606 . ?
C10 C12 1.500(11) . ?
C10 C11 1.530(11) . ?
C10 H10 0.9597 . ?
C11 H11A 0.9599 . ?
C11 H11B 0.9599 . ?
C11 H11C 0.9599 . ?
C12 C17 1.385(11) . ?
C12 C13 1.399(11) . ?
C13 C14 1.399(12) . ?
C13 H13 0.9595 . ?
C14 C15 1.373(13) . ?
C14 H14 0.9602 . ?
C15 C16 1.351(15) . ?
C15 H15 0.9599 . ?
C16 C17 1.381(14) . ?
C16 H16 0.9599 . ?
C17 H17 0.9599 . ?
C18 C19 1.428(18) . ?
C18 C21 1.47(2) . ?
C18 C20 1.48(2) . ?
C19 H19A 0.9597 . ?
C19 H19B 0.9596 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9595 . ?
C20 H20B 0.9604 . ?
C20 H20C 0.9597 . ?
C21 H21A 0.9605 . ?
C21 H21B 0.9601 . ?
C21 H21C 0.9598 . ?
C22 C23 1.517(10) . ?
C22 H22A 0.9601 . ?
C22 H22B 0.9596 . ?
C23 C24 1.376(10) . ?
C23 C28 1.394(10) . ?
C24 C25 1.396(11) . ?
C24 H24 0.9600 . ?
C25 C26 1.381(11) . ?
C25 C30 1.541(11) . ?
C26 C27 1.399(10) . ?
C26 H26 0.9597 . ?
C27 C28 1.377(10) . ?
C27 C34 1.506(11) . ?
C29 H29A 0.9598 . ?
C29 H29B 0.9599 . ?
C29 H29C 0.9595 . ?
C30 C32 1.46(2) . ?
C30 C33 1.490(17) . ?
C30 C31 1.560(16) . ?
C31 H31A 0.9602 . ?
C31 H31B 0.9598 . ?
C31 H31C 0.9602 . ?
C32 H32A 0.9603 . ?
C32 H32B 0.9601 . ?
C32 H32C 0.9593 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9602 . ?
C33 H33C 0.9603 . ?
C34 C35 1.522(10) . ?
C34 H34A 0.9603 . ?
C34 H34B 0.9597 . ?
C35 C36 1.378(11) . ?
C35 C40 1.403(10) . ?
C36 C37 1.397(13) . ?
C36 H36 0.9601 . ?
C37 C38 1.324(12) . ?
C37 C43 1.567(14) . ?
C38 C39 1.413(11) . ?
C38 H38 0.9600 . ?
C39 C40 1.399(10) . ?
C39 C47 1.507(10) . ?
C41 C42 1.507(12) . ?
C41 H41A 0.9601 . ?
C41 H41B 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9605 . ?
C43 C44 1.528(5) . ?
C43 C45 1.532(5) . ?
C43 C46A 1.542(5) . ?
C43 C46B 1.548(5) . ?
C44 C46A 1.95(5) . ?
C45 C46A 1.69(5) . ?
C47 C48 1.498(10) . ?
C47 H47A 0.9598 . ?
C47 H47B 0.9598 . ?
C48 C53 1.393(10) . ?
C48 C49 1.414(10) . ?
C49 C50 1.371(12) . ?
C49 H49 0.9599 . ?
C50 C51 1.411(12) . ?
C50 C55 1.522(12) . ?
C51 C52 1.371(11) . ?
C51 H51 0.9598 . ?
C52 C53 1.383(10) . ?
C52 C59 1.527(12) . ?
C54 H54A 0.9597 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9598 . ?
C55 C58 1.535(5) . ?
C55 C56A 1.537(5) . ?
C55 C56 1.537(5) . ?
C55 C57A 1.542(5) . ?
C55 C57 1.542(5) . ?
C55 C58A 1.543(5) . ?
C56 C56A 0.97(3) . ?
C56 C58A 1.89(3) . ?
C56 C57 1.96(5) . ?
C57 C56A 1.12(5) . ?
C57 C57A 1.73(5) . ?
C58 C57A 0.81(3) . ?
C58 C58A 2.02(3) . ?
C59 C60 1.534(12) . ?
C59 H59A 0.9599 . ?
C59 H59B 0.9601 . ?
C60 C61 1.368(13) . ?
C60 C65 1.370(13) . ?
C61 C62 1.395(12) . ?
C61 H61 0.9602 . ?
C62 C63 1.384(12) . ?
C62 C68 1.524(12) . ?
C63 C64 1.387(11) . ?
C63 H63 0.9600 . ?
C64 C65 1.412(12) . ?
C64 C72 1.486(12) . ?
C66 C67 1.467(17) . ?
C66 H66A 0.9601 . ?
C66 H66B 0.9599 . ?
C67 H67A 0.9599 . ?
C67 H67B 0.9599 . ?
C68 C71 1.453(17) . ?
C68 C69 1.479(17) . ?
C68 C70 1.554(17) . ?
C69 H69A 0.9599 . ?
C69 H69B 0.9601 . ?
C69 H69C 0.9599 . ?
C70 H70A 0.9599 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9602 . ?
C71 H71A 0.9601 . ?
C71 H71B 0.9598 . ?
C71 H71C 0.9600 . ?
C72 C73 1.536(11) . ?
C72 H72A 0.9602 . ?
C72 H72B 0.9597 . ?
C73 C74 1.370(12) . ?
C73 C78 1.400(11) . ?
C74 C75 1.388(12) . ?
C74 H74 0.9601 . ?
C75 C76 1.415(11) . ?
C75 C80 1.522(13) . ?
C76 C77 1.399(11) . ?
C76 H76 0.9600 . ?
C77 C78 1.391(10) . ?
C79 H79A 0.9596 . ?
C79 H79B 0.9604 . ?
C79 H79C 0.9602 . ?
C80 C81 1.45(2) . ?
C80 C82 1.477(15) . ?
C80 C83 1.56(2) . ?
C81 H81A 0.9598 . ?
C81 H81B 0.9602 . ?
C81 H81C 0.9603 . ?
C82 H82A 0.9601 . ?
C82 H82B 0.9599 . ?
C82 H82C 0.9601 . ?
C83 H83A 0.9600 . ?
C83 H83B 0.9599 . ?
C83 H83C 0.9599 . ?
C84 C85 1.410(14) . ?
C85 H85A 0.9601 . ?
C85 H85B 0.9599 . ?
C85 H85C 0.9601 . ?
C86 C87 1.481(15) . ?
C88 C89 1.519(16) . ?
C90 C91A 1.38(3) . ?
C90 C91B 1.47(3) . ?
C92 C101 0.79(7) . ?
C92 C100 0.79(8) . ?
C92 C97 1.60(8) . ?
C92 C93 1.78(16) . ?
C92 C99 2.04(12) . ?
C93 C100 1.05(13) . ?
C93 C99 1.13(14) . ?
C93 C101 1.81(17) . ?
C94 C95 1.16(6) . ?
C94 C102 1.36(9) . ?
C94 C103 1.50(10) . ?
C94 C96 1.57(8) . ?
C94 C97 2.04(7) . ?
C95 C102 0.83(6) . ?
C95 C97 1.06(6) . ?
C95 C101 1.65(9) . ?
C95 C99 1.66(12) . ?
C96 C103 1.38(10) . ?
C97 C102 0.82(7) . ?
C97 C101 0.88(7) . ?
C97 C100 1.79(8) . ?
C97 C99 1.96(11) . ?
C99 C100 1.51(12) . ?
C99 C101 1.68(12) . ?
C100 C101 0.94(9) . ?
C101 C102 1.65(10) . ?
C91A C91B 1.42(4) . ?
