#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/04/8100426.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_8100426
loop_
_publ_author_name
'Steyer, Stéphane'
'Matt, Dominique'
'Welter, Richard'
'Louati, Alain'
_publ_section_title
;
Crystal structure of 5,11,17,23-tetra-tert-butyl-25,26- bis
(diphenylphosphinoylmethoxy)-27,28-bis(benzoyl-methoxy)calix[4]-arene---ethyl 
acetate---hexane (1:1:0.5), C₈₆H₉₀O₈P₂ · C₄H₈O₂ · 
0.5C₆H₁₄, a new cavity-shaped ligand with eight oxygen donors
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              423
_journal_page_last               426
_journal_volume                  218
_journal_year                    2003
_chemical_formula_moiety         'C86 H90 O8 P2, C4 H8 O2, 1/2(C6 H14)'
_chemical_formula_structural     '(C86 H90 O8 P2)(C4 H8 O2) 0.5(C6 H14)'
_chemical_formula_sum            'C93 H105 O10 P2'
_chemical_formula_weight         1444.71
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                103.1431(9)
_cell_angle_beta                 91.4030(7)
_cell_angle_gamma                95.4738(7)
_cell_formula_units_Z            2
_cell_length_a                   10.4556(2)
_cell_length_b                   15.1838(2)
_cell_length_c                   26.8979(5)
_cell_measurement_temperature    173(2)
_cell_volume                     4134.68(12)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.160
_cod_database_code               8100426
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_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.55595(10) 0.70737(8) 0.23739(4) 0.0392(3) Uani 1 2 i d . . .
P2 P 1.04638(10) 0.58551(7) 0.22794(5) 0.0362(3) Uani 1 2 i d . . .
O1 O 0.4440(3) 0.7612(2) 0.24777(13) 0.0519(8) Uani 1 2 i d . . .
O2 O 0.6419(3) 0.8574(2) 0.36733(12) 0.0500(8) Uani 1 2 i d . . .
O3 O 0.6576(3) 0.96284(19) 0.30341(11) 0.0353(6) Uani 1 2 i d . . .
O4 O 0.7366(2) 0.84152(19) 0.21646(10) 0.0343(6) Uani 1 2 i d . . .
O5 O 0.9232(3) 0.9891(2) 0.41964(11) 0.0475(8) Uani 1 2 i d . . .
O6 O 0.9444(2) 0.94072(18) 0.31358(10) 0.0309(6) Uani 1 2 i d . . .
O7 O 0.9089(3) 0.5549(2) 0.21182(14) 0.0509(8) Uani 1 2 i d . . .
O8 O 1.0281(2) 0.75707(18) 0.22450(10) 0.0325(6) Uani 1 2 i d . . .
C1 C 0.5722(4) 0.6392(3) 0.28415(16) 0.0420(10) Uani 1 2 i d . . .
C2 C 0.4847(5) 0.6502(4) 0.32244(18) 0.0514(12) Uani 1 2 i d . . .
H2 H 0.4270 0.6936 0.3240 0.062 Uiso 1 2 i calc . . .
C3 C 0.4816(5) 0.5978(5) 0.3585(2) 0.0671(16) Uani 1 2 i d . . .
H3 H 0.4219 0.6057 0.3838 0.080 Uiso 1 2 i calc . . .
C4 C 0.5668(6) 0.5348(4) 0.3564(2) 0.0666(16) Uani 1 2 i d . . .
H4 H 0.5647 0.4988 0.3802 0.080 Uiso 1 2 i calc . . .
C5 C 0.6566(6) 0.5241(4) 0.3191(2) 0.0671(15) Uani 1 2 i d . . .
H5 H 0.7148 0.4812 0.3181 0.081 Uiso 1 2 i calc . . .
C6 C 0.6605(5) 0.5762(4) 0.2835(2) 0.0563(13) Uani 1 2 i d . . .
H6 H 0.7222 0.5693 0.2590 0.068 Uiso 1 2 i calc . . .
C7 C 0.5394(4) 0.6317(3) 0.17451(17) 0.0456(11) Uani 1 2 i d . . .
C8 C 0.6280(5) 0.5712(3) 0.15611(19) 0.0528(12) Uani 1 2 i d . . .
H8 H 0.7001 0.5683 0.1765 0.063 Uiso 1 2 i calc . . .
C9 C 0.6097(7) 0.5148(4) 0.1074(2) 0.0726(17) Uani 1 2 i d . . .
H9 H 0.6689 0.4743 0.0950 0.087 Uiso 1 2 i calc . . .
C10 C 0.5014(9) 0.5199(5) 0.0776(2) 0.084(2) Uani 1 2 i d . . .
H10 H 0.4880 0.4822 0.0450 0.101 Uiso 1 2 i calc . . .
C11 C 0.4150(7) 0.5797(5) 0.0955(2) 0.082(2) Uani 1 2 i d . . .
H11 H 0.3429 0.5822 0.0751 0.098 Uiso 1 2 i calc . . .
C12 C 0.4331(5) 0.6368(4) 0.1437(2) 0.0594(14) Uani 1 2 i d . . .
H12 H 0.3745 0.6783 0.1554 0.071 Uiso 1 2 i calc . . .
C13 C 1.0802(4) 0.6120(3) 0.29627(17) 0.0412(10) Uani 1 2 i d . . .
C14 C 1.1571(5) 0.6886(3) 0.32218(19) 0.0496(12) Uani 1 2 i d . . .
H14 H 1.1948 0.7289 0.3041 0.060 Uiso 1 2 i calc . . .
C15 C 1.1785(6) 0.7059(4) 0.3743(2) 0.0649(15) Uani 1 2 i d . . .
H15 H 1.2284 0.7585 0.3915 0.078 Uiso 1 2 i calc . . .
C16 C 1.1260(7) 0.6455(6) 0.4010(2) 0.087(2) Uani 1 2 i d . . .
H16 H 1.1405 0.6570 0.4363 0.104 Uiso 1 2 i calc . . .
C17 C 1.0509(8) 0.5668(7) 0.3752(3) 0.104(3) Uani 1 2 i d . . .
H17 H 1.0166 0.5253 0.3933 0.125 Uiso 1 2 i calc . . .
C18 C 1.0274(6) 0.5503(5) 0.3232(2) 0.0772(18) Uani 1 2 i d . . .
H18 H 0.9763 0.4982 0.3061 0.093 Uiso 1 2 i calc . . .
C19 C 1.1523(4) 0.5030(3) 0.20091(17) 0.0369(10) Uani 1 2 i d . . .
C20 C 1.2728(5) 0.5017(3) 0.2223(2) 0.0508(12) Uani 1 2 i d . . .
H20 H 1.3004 0.5440 0.2523 0.061 Uiso 1 2 i calc . . .
C21 C 1.3536(5) 0.4385(3) 0.2000(2) 0.0568(14) Uani 1 2 i d . . .
H21 H 1.4348 0.4387 0.2150 0.068 Uiso 1 2 i calc . . .
C22 C 1.3145(6) 0.3762(4) 0.1564(2) 0.0664(16) Uani 1 2 i d . . .
H22 H 1.3684 0.3332 0.1416 0.080 Uiso 1 2 i calc . . .
C23 C 1.1967(8) 0.3768(5) 0.1343(3) 0.089(2) Uani 1 2 i d . . .
H23 H 1.1703 0.3340 0.1044 0.107 Uiso 1 2 i calc . . .
C24 C 1.1145(6) 0.4407(4) 0.1559(2) 0.0652(15) Uani 1 2 i d . . .
H24 H 1.0347 0.4413 0.1400 0.078 Uiso 1 2 i calc . . .
C25 C 0.4655(4) 0.9148(3) 0.41231(17) 0.0440(11) Uani 1 2 i d . . .
C26 C 0.3604(5) 0.9649(4) 0.4135(2) 0.0580(14) Uani 1 2 i d . . .
H26 H 0.3480 0.9967 0.3883 0.070 Uiso 1 2 i calc . . .
C27 C 0.2739(6) 0.9676(5) 0.4521(3) 0.0754(18) Uani 1 2 i d . . .
H27 H 0.2020 0.9992 0.4521 0.091 Uiso 1 2 i calc . . .
C28 C 0.2952(7) 0.9236(6) 0.4901(2) 0.087(2) Uani 1 2 i d . . .
H28 H 0.2391 0.9272 0.5166 0.104 Uiso 1 2 i calc . . .
C29 C 0.3975(7) 0.8745(5) 0.4895(2) 0.082(2) Uani 1 2 i d . . .
H29 H 0.4097 0.8438 0.5152 0.098 Uiso 1 2 i calc . . .
C30 C 0.4843(5) 0.8698(4) 0.4507(2) 0.0614(14) Uani 1 2 i d . . .
H30 H 0.5546 0.8366 0.4507 0.074 Uiso 1 2 i calc . . .
C31 C 0.9021(4) 0.8380(3) 0.42988(16) 0.0357(9) Uani 1 2 i d . . .
C32 C 0.9410(5) 0.8615(3) 0.48166(18) 0.0486(11) Uani 1 2 i d . . .
H32 H 0.9839 0.9186 0.4957 0.058 Uiso 1 2 i calc . . .
C33 C 0.9163(6) 0.8009(4) 0.51194(19) 0.0635(15) Uani 1 2 i d . . .
H33 H 0.9437 0.8167 0.5463 0.076 Uiso 1 2 i calc . . .
C34 C 0.8514(7) 0.7171(4) 0.4917(2) 0.0703(17) Uani 1 2 i d . . .
H34 H 0.8332 0.6766 0.5125 0.084 Uiso 1 2 i calc . . .
C35 C 0.8125(6) 0.6924(3) 0.4400(2) 0.0610(14) Uani 1 2 i d . . .
H35 H 0.7692 0.6353 0.4261 0.073 Uiso 1 2 i calc . . .
C36 C 0.8385(5) 0.7529(3) 0.40972(18) 0.0463(11) Uani 1 2 i d . . .
H36 H 0.8129 0.7364 0.3752 0.056 Uiso 1 2 i calc . . .
C37 C 0.5617(4) 0.9110(3) 0.37198(16) 0.0372(9) Uani 1 2 i d . . .
C38 C 0.5598(4) 0.9785(3) 0.33893(17) 0.0397(10) Uani 1 2 i d . . .
H38A H 0.4766 0.9716 0.3209 0.048 Uiso 1 2 i calc . . .
H38B H 0.5746 1.0399 0.3599 0.048 Uiso 1 2 i calc . . .
C39 C 0.9257(4) 0.9093(3) 0.39957(15) 0.0336(9) Uani 1 2 i d . . .
C40 C 0.9649(4) 0.8796(3) 0.34537(16) 0.0354(9) Uani 1 2 i d . . .
H40A H 1.0555 0.8708 0.3460 0.042 Uiso 1 2 i calc . . .
H40B H 0.9176 0.8212 0.3300 0.042 Uiso 1 2 i calc . . .
C41 C 0.7147(4) 0.7716(3) 0.24355(15) 0.0341(9) Uani 1 2 i d . . .
H41A H 0.7334 0.7988 0.2796 0.041 Uiso 1 2 i calc . . .
H41B H 0.7770 0.7284 0.2330 0.041 Uiso 1 2 i calc . . .
C42 C 1.1075(4) 0.6851(3) 0.20584(16) 0.0335(9) Uani 1 2 i d . . .
H42A H 1.1959 0.7040 0.2185 0.040 Uiso 1 2 i calc . . .
H42B H 1.1055 0.6710 0.1688 0.040 Uiso 1 2 i calc . . .
C43 C 0.8479(4) 1.1109(3) 0.34499(15) 0.0336(9) Uani 1 2 i d . . .
H43A H 0.8147 1.0632 0.3612 0.040 Uiso 1 2 i calc . . .
H43B H 0.8397 1.1689 0.3683 0.040 Uiso 1 2 i calc . . .
C44 C 0.5238(4) 0.9364(3) 0.20572(17) 0.0396(10) Uani 1 2 i d . . .
H44A H 0.4433 0.9548 0.1949 0.048 Uiso 1 2 i calc . . .
H44B H 0.5054 0.9021 0.2315 0.048 Uiso 1 2 i calc . . .
C45 C 0.8678(4) 0.7381(3) 0.13365(16) 0.0380(10) Uani 1 2 i d . . .
H45A H 0.8897 0.6993 0.1017 0.046 Uiso 1 2 i calc . . .
H45B H 0.8587 0.7015 0.1588 0.046 Uiso 1 2 i calc . . .
C46 C 1.1941(4) 0.9196(3) 0.27013(15) 0.0344(9) Uani 1 2 i d . . .
H46A H 1.1665 0.8707 0.2864 0.041 Uiso 1 2 i calc . . .
H46B H 1.2868 0.9227 0.2680 0.041 Uiso 1 2 i calc . . .
C47 C 0.6792(4) 1.0300(3) 0.27664(15) 0.0320(9) Uani 1 2 i d . . .
C48 C 0.7686(4) 1.1044(3) 0.29623(15) 0.0330(9) Uani 1 2 i d . . .
C49 C 0.7868(4) 1.1720(3) 0.26890(16) 0.0372(10) Uani 1 2 i d . . .
H49 H 0.8465 1.2220 0.2818 0.045 Uiso 1 2 i calc . . .
C50 C 0.7191(4) 1.1677(3) 0.22284(17) 0.0394(10) Uani 1 2 i d . . .
C51 C 0.6351(4) 1.0904(3) 0.20396(16) 0.0400(10) Uani 1 2 i d . . .
H51 H 0.5910 1.0851 0.1728 0.048 Uiso 1 2 i calc . . .
C52 C 0.6132(4) 1.0202(3) 0.22918(16) 0.0351(9) Uani 1 2 i d . . .
C53 C 0.5788(4) 0.8752(3) 0.16008(16) 0.0345(9) Uani 1 2 i d . . .
C54 C 0.5289(4) 0.8651(3) 0.11070(17) 0.0397(10) Uani 1 2 i d . . .
H54 H 0.4579 0.8951 0.1057 0.048 Uiso 1 2 i calc . . .
C55 C 0.5804(4) 0.8119(3) 0.06822(16) 0.0393(10) Uani 1 2 i d . . .
C56 C 0.6879(4) 0.7687(3) 0.07729(16) 0.0396(10) Uani 1 2 i d . . .
H56 H 0.7249 0.7333 0.0496 0.047 Uiso 1 2 i calc . . .
C57 C 0.7416(4) 0.7768(3) 0.12608(16) 0.0339(9) Uani 1 2 i d . . .
C58 C 0.6844(4) 0.8283(3) 0.16689(15) 0.0330(9) Uani 1 2 i d . . .
C59 C 1.0460(4) 0.8254(3) 0.19729(15) 0.0310(9) Uani 1 2 i d . . .
C60 C 1.1306(4) 0.9011(3) 0.21671(15) 0.0315(9) Uani 1 2 i d . . .
C61 C 1.1501(4) 0.9664(3) 0.18775(17) 0.0382(10) Uani 1 2 i d . . .
H61 H 1.2080 1.0175 0.2003 0.046 Uiso 1 2 i calc . . .
C62 C 1.0862(4) 0.9575(3) 0.14101(18) 0.0420(10) Uani 1 2 i d . . .
C63 C 0.9979(4) 0.8815(3) 0.12397(16) 0.0398(10) Uani 1 2 i d . . .
H63 H 0.9527 0.8748 0.0929 0.048 Uiso 1 2 i calc . . .
C64 C 0.9745(4) 0.8153(3) 0.15158(15) 0.0350(9) Uani 1 2 i d . . .
C65 C 1.0320(4) 1.0163(3) 0.31870(14) 0.0290(8) Uani 1 2 i d . . .
C66 C 0.9885(4) 1.1024(3) 0.33515(14) 0.0321(9) Uani 1 2 i d . . .
C67 C 1.0769(4) 1.1790(3) 0.33941(16) 0.0375(9) Uani 1 2 i d . . .
H67 H 1.0491 1.2362 0.3511 0.045 Uiso 1 2 i calc . . .
C68 C 1.2049(4) 1.1737(3) 0.32688(17) 0.0409(10) Uani 1 2 i d . . .
C69 C 1.2408(4) 1.0875(3) 0.30692(17) 0.0414(10) Uani 1 2 i d . . .
H69 H 1.3247 1.0823 0.2968 0.050 Uiso 1 2 i calc . . .
C70 C 1.1572(4) 1.0083(3) 0.30134(15) 0.0339(9) Uani 1 2 i d . . .
C71 C 0.7330(4) 1.2476(3) 0.19624(17) 0.0509(12) Uani 1 2 i d D . .
C72 C 0.5230(4) 0.8025(3) 0.01447(17) 0.0509(12) Uani 1 2 i d D . .
C73 C 1.1076(5) 1.0301(4) 0.1099(2) 0.0691(16) Uani 1 2 i d D . .
C74 C 1.2989(5) 1.2587(3) 0.33194(19) 0.0606(14) Uani 1 2 i d D . .
C75 C 1.0790(19) 1.1181(8) 0.1484(5) 0.0693(8) Uiso 0.33 2 i d PD . .
H75A H 1.0957 1.1692 0.1332 0.104 Uiso 0.33 2 i calc P . .
H75B H 1.1332 1.1268 0.1788 0.104 Uiso 0.33 2 i calc P . .
H75C H 0.9904 1.1128 0.1570 0.104 Uiso 0.33 2 i calc P . .
C76 C 1.171(2) 1.1250(7) 0.1385(7) 0.0693(8) Uiso 0.33 2 i d PD . .
H76A H 1.1840 1.1632 0.1147 0.104 Uiso 0.33 2 i calc P . .
H76B H 1.2526 1.1188 0.1539 0.104 Uiso 0.33 2 i calc P . .
H76C H 1.1163 1.1519 0.1645 0.104 Uiso 0.33 2 i calc P . .
C77 C 1.0195(17) 1.0301(13) 0.0629(5) 0.0693(8) Uiso 0.33 2 i d PD . .
H77A H 1.0513 1.0784 0.0474 0.104 Uiso 0.33 2 i calc P . .
H77B H 0.9336 1.0388 0.0734 0.104 Uiso 0.33 2 i calc P . .
H77C H 1.0188 0.9729 0.0385 0.104 Uiso 0.33 2 i calc P . .
C78 C 0.9781(11) 1.0708(13) 0.1065(8) 0.0693(8) Uiso 0.33 2 i d PD . .
H78A H 0.9857 1.1128 0.0846 0.104 Uiso 0.33 2 i calc P . .
H78B H 0.9568 1.1020 0.1400 0.104 Uiso 0.33 2 i calc P . .
H78C H 0.9116 1.0228 0.0926 0.104 Uiso 0.33 2 i calc P . .
C79 C 1.1273(18) 0.9857(14) 0.0531(3) 0.0693(8) Uiso 0.33 2 i d PD . .
H79A H 1.1385 1.0321 0.0342 0.104 Uiso 0.33 2 i calc P . .
H79B H 1.0533 0.9441 0.0392 0.104 Uiso 0.33 2 i calc P . .
H79C H 1.2023 0.9533 0.0509 0.104 Uiso 0.33 2 i calc P . .
C80 C 1.1717(17) 0.9835(14) 0.0608(4) 0.0693(8) Uiso 0.33 2 i d PD . .
H80A H 1.1865 1.0258 0.0394 0.104 Uiso 0.33 2 i calc P . .
H80B H 1.1160 0.9316 0.0427 0.104 Uiso 0.33 2 i calc P . .
H80C H 1.2522 0.9644 0.0699 0.104 Uiso 0.33 2 i calc P . .
C81 C 1.2296(14) 1.0976(12) 0.1273(8) 0.0693(8) Uiso 0.33 2 i d PD . .
H81A H 1.2378 1.1401 0.1058 0.104 Uiso 0.33 2 i calc P . .
H81B H 1.3040 1.0647 0.1249 0.104 Uiso 0.33 2 i calc P . .
H81C H 1.2226 1.1299 0.1621 0.104 Uiso 0.33 2 i calc P . .
C82 C 1.2537(6) 1.0589(13) 0.1091(8) 0.0693(8) Uiso 0.33 2 i d PD . .
H82A H 1.2669 1.1058 0.0906 0.104 Uiso 0.33 2 i calc P . .
H82B H 1.2961 1.0073 0.0928 0.104 Uiso 0.33 2 i calc P . .
H82C H 1.2885 1.0814 0.1435 0.104 Uiso 0.33 2 i calc P . .
C83 C 0.9742(11) 1.0404(14) 0.0866(8) 0.0693(8) Uiso 0.33 2 i d PD . .
H83A H 0.9840 1.0837 0.0656 0.104 Uiso 0.33 2 i calc P . .
H83B H 0.9182 1.0612 0.1136 0.104 Uiso 0.33 2 i calc P . .
H83C H 0.9379 0.9826 0.0662 0.104 Uiso 0.33 2 i calc P . .
C84 C 0.6810(19) 1.3316(8) 0.2307(6) 0.0693(8) Uiso 0.33 2 i d PD . .
H84A H 0.6920 1.3820 0.2146 0.104 Uiso 0.33 2 i calc P . .
H84B H 0.7275 1.3471 0.2632 0.104 Uiso 0.33 2 i calc P . .
H84C H 0.5913 1.3178 0.2355 0.104 Uiso 0.33 2 i calc P . .
C85 C 0.6223(15) 1.3073(13) 0.2129(8) 0.0693(8) Uiso 0.33 2 i d PD . .
H85A H 0.6313 1.3592 0.1981 0.104 Uiso 0.33 2 i calc P . .
H85B H 0.6259 1.3272 0.2495 0.104 Uiso 0.33 2 i calc P . .
H85C H 0.5412 1.2724 0.2015 0.104 Uiso 0.33 2 i calc P . .
C86 C 0.6012(10) 1.2864(13) 0.1960(8) 0.0693(8) Uiso 0.33 2 i d PD . .
H86A H 0.6089 1.3382 0.1810 0.104 Uiso 0.33 2 i calc P . .
H86B H 0.5746 1.3044 0.2304 0.104 Uiso 0.33 2 i calc P . .
H86C H 0.5384 1.2406 0.1764 0.104 Uiso 0.33 2 i calc P . .
C87 C 0.6693(18) 1.2222(14) 0.1416(3) 0.0693(8) Uiso 0.33 2 i d PD . .
H87A H 0.6775 1.2744 0.1269 0.104 Uiso 0.33 2 i calc P . .
H87B H 0.5799 1.2022 0.1431 0.104 Uiso 0.33 2 i calc P . .
H87C H 0.7111 1.1741 0.1208 0.104 Uiso 0.33 2 i calc P . .
C88 C 0.8361(14) 1.3250(10) 0.2232(7) 0.0693(8) Uiso 0.33 2 i d PD . .
H88A H 0.8400 1.3732 0.2054 0.104 Uiso 0.33 2 i calc P . .
H88B H 0.9185 1.3018 0.2230 0.104 Uiso 0.33 2 i calc P . .
H88C H 0.8139 1.3478 0.2578 0.104 Uiso 0.33 2 i calc P . .
C89 C 0.7687(18) 1.2178(16) 0.1397(3) 0.0693(8) Uiso 0.33 2 i d PD . .
H89A H 0.7685 1.2684 0.1239 0.104 Uiso 0.33 2 i calc P . .
H89B H 0.7069 1.1693 0.1219 0.104 Uiso 0.33 2 i calc P . .
H89C H 0.8527 1.1971 0.1384 0.104 Uiso 0.33 2 i calc P . .
C90 C 0.7233(19) 1.2107(17) 0.1375(2) 0.0693(8) Uiso 0.33 2 i d PD . .
H90A H 0.7295 1.2607 0.1210 0.104 Uiso 0.33 2 i calc P . .
H90B H 0.6422 1.1747 0.1276 0.104 Uiso 0.33 2 i calc P . .
H90C H 0.7920 1.1738 0.1273 0.104 Uiso 0.33 2 i calc P . .
C91 C 0.8630(11) 1.3077(12) 0.2095(8) 0.0693(8) Uiso 0.33 2 i d PD . .
H91A H 0.8642 1.3576 0.1931 0.104 Uiso 0.33 2 i calc P . .
H91B H 0.9321 1.2721 0.1979 0.104 Uiso 0.33 2 i calc P . .
H91C H 0.8733 1.3308 0.2459 0.104 Uiso 0.33 2 i calc P . .
C92 C 0.8775(7) 1.2764(13) 0.1914(8) 0.0693(8) Uiso 0.33 2 i d PD . .
H92A H 0.8864 1.3301 0.1781 0.104 Uiso 0.33 2 i calc P . .
H92B H 0.9145 1.2282 0.1686 0.104 Uiso 0.33 2 i calc P . .
H92C H 0.9213 1.2887 0.2244 0.104 Uiso 0.33 2 i calc P . .
C93 C 1.2377(18) 1.3479(8) 0.3533(7) 0.0693(8) Uiso 0.33 2 i d PD . .
H93A H 1.3019 1.3988 0.3570 0.104 Uiso 0.33 2 i calc P . .
H93B H 1.2039 1.3464 0.3859 0.104 Uiso 0.33 2 i calc P . .
H93C H 1.1694 1.3536 0.3301 0.104 Uiso 0.33 2 i calc P . .
C94 C 1.266(2) 1.3405(10) 0.3739(6) 0.0693(8) Uiso 0.33 2 i d PD . .
H94A H 1.3282 1.3917 0.3749 0.104 Uiso 0.33 2 i calc P . .
H94B H 1.2673 1.3246 0.4065 0.104 Uiso 0.33 2 i calc P . .
H94C H 1.1818 1.3559 0.3663 0.104 Uiso 0.33 2 i calc P . .
C95 C 1.301(2) 1.2802(14) 0.2783(4) 0.0693(8) Uiso 0.33 2 i d PD . .
H95A H 1.3628 1.3317 0.2791 0.104 Uiso 0.33 2 i calc P . .
H95B H 1.2176 1.2936 0.2687 0.104 Uiso 0.33 2 i calc P . .
H95C H 1.3251 1.2285 0.2538 0.104 Uiso 0.33 2 i calc P . .
C96 C 1.2524(18) 1.3126(12) 0.2936(6) 0.0693(8) Uiso 0.33 2 i d PD . .
H96A H 1.3135 1.3643 0.2943 0.104 Uiso 0.33 2 i calc P . .
H96B H 1.1703 1.3329 0.3030 0.104 Uiso 0.33 2 i calc P . .
H96C H 1.2445 1.2740 0.2598 0.104 Uiso 0.33 2 i calc P . .
C97 C 1.4402(8) 1.2405(15) 0.3216(7) 0.0693(8) Uiso 0.33 2 i d PD . .
H97A H 1.4923 1.2972 0.3247 0.104 Uiso 0.33 2 i calc P . .
H97B H 1.4445 1.2037 0.2877 0.104 Uiso 0.33 2 i calc P . .
H97C H 1.4714 1.2092 0.3459 0.104 Uiso 0.33 2 i calc P . .
C98 C 1.3773(17) 1.2600(13) 0.2839(5) 0.0693(8) Uiso 0.33 2 i d PD . .
H98A H 1.4362 1.3142 0.2902 0.104 Uiso 0.33 2 i calc P . .
H98B H 1.3198 1.2588 0.2554 0.104 Uiso 0.33 2 i calc P . .
H98C H 1.4245 1.2076 0.2765 0.104 Uiso 0.33 2 i calc P . .
C99 C 1.4025(14) 1.2561(13) 0.3737(6) 0.0693(8) Uiso 0.33 2 i d PD . .
H99A H 1.4617 1.3101 0.3793 0.104 Uiso 0.33 2 i calc P . .
H99B H 1.4481 1.2037 0.3627 0.104 Uiso 0.33 2 i calc P . .
H99C H 1.3617 1.2529 0.4049 0.104 Uiso 0.33 2 i calc P . .
C100 C 1.4396(8) 1.2402(15) 0.3416(8) 0.0693(8) Uiso 0.33 2 i d PD . .
H10A H 1.4952 1.2958 0.3460 0.104 Uiso 0.33 2 i calc P . .
H10B H 1.4651 1.1964 0.3129 0.104 Uiso 0.33 2 i calc P . .
H10C H 1.4456 1.2171 0.3718 0.104 Uiso 0.33 2 i calc P . .
C101 C 1.297(2) 1.3188(12) 0.3868(3) 0.0693(8) Uiso 0.33 2 i d PD . .
H10D H 1.3530 1.3736 0.3897 0.104 Uiso 0.33 2 i calc P . .
H10E H 1.3246 1.2861 0.4110 0.104 Uiso 0.33 2 i calc P . .
H10F H 1.2106 1.3338 0.3935 0.104 Uiso 0.33 2 i calc P . .
C102 C 0.5196(12) 0.8982(5) 0.0036(5) 0.0693(8) Uiso 0.50 2 i d PD . .
H10A H 0.4847 0.8924 -0.0304 0.104 Uiso 0.50 2 i calc P . .
H10B H 0.6053 0.9286 0.0070 0.104 Uiso 0.50 2 i calc P . .
H10C H 0.4666 0.9330 0.0277 0.104 Uiso 0.50 2 i calc P . .
C103 C 0.6224(9) 0.8531(8) -0.0137(4) 0.0693(8) Uiso 0.50 2 i d PD . .
H10D H 0.5917 0.8465 -0.0485 0.104 Uiso 0.50 2 i calc P . .
H10E H 0.7030 0.8278 -0.0133 0.104 Uiso 0.50 2 i calc P . .
H10F H 0.6341 0.9165 0.0031 0.104 Uiso 0.50 2 i calc P . .
C104 C 0.3932(7) 0.8435(8) 0.0129(5) 0.0693(8) Uiso 0.50 2 i d PD . .
H10G H 0.3645 0.8375 -0.0220 0.104 Uiso 0.50 2 i calc P . .
H10H H 0.4043 0.9067 0.0301 0.104 Uiso 0.50 2 i calc P . .
H10I H 0.3303 0.8118 0.0297 0.104 Uiso 0.50 2 i calc P . .
C105 C 0.3849(6) 0.7536(8) 0.0104(5) 0.0693(8) Uiso 0.50 2 i d PD . .
H10J H 0.3481 0.7473 -0.0234 0.104 Uiso 0.50 2 i calc P . .
H10K H 0.3331 0.7886 0.0348 0.104 Uiso 0.50 2 i calc P . .
H10L H 0.3879 0.6945 0.0173 0.104 Uiso 0.50 2 i calc P . .
C106 C 0.4964(12) 0.7012(4) -0.0139(4) 0.0693(8) Uiso 0.50 2 i d PD . .
H10M H 0.4636 0.6972 -0.0481 0.104 Uiso 0.50 2 i calc P . .
H10N H 0.4341 0.6709 0.0038 0.104 Uiso 0.50 2 i calc P . .
H10O H 0.5748 0.6729 -0.0151 0.104 Uiso 0.50 2 i calc P . .
C107 C 0.6048(10) 0.7505(7) -0.0275(4) 0.0693(8) Uiso 0.50 2 i d PD . .
H10P H 0.5654 0.7475 -0.0606 0.104 Uiso 0.50 2 i calc P . .
H10Q H 0.6099 0.6900 -0.0229 0.104 Uiso 0.50 2 i calc P . .
H10R H 0.6898 0.7818 -0.0251 0.104 Uiso 0.50 2 i calc P . .
C110 C 0.0342(18) 0.6980(13) -0.0117(7) 0.236(7) Uiso 1 2 i d . . .
H11A H 0.1104 0.7402 -0.0053 0.354 Uiso 1 2 i calc . . .
H11B H -0.0304 0.7208 0.0112 0.354 Uiso 1 2 i calc . . .
H11C H 0.0026 0.6904 -0.0464 0.354 Uiso 1 2 i calc . . .
C111 C -0.027(3) 0.5413(15) -0.0044(9) 0.273(10) Uiso 1 2 i d . . .
H11D H -0.0726 0.5270 -0.0375 0.328 Uiso 1 2 i calc . . .
H11E H -0.0870 0.5613 0.0215 0.328 Uiso 1 2 i calc . . .
C112 C 0.066(2) 0.6071(17) -0.0030(9) 0.267(9) Uiso 1 2 i d . . .
H11F H 0.1261 0.5840 -0.0283 0.320 Uiso 1 2 i calc . . .
H11G H 0.1107 0.6188 0.0301 0.320 Uiso 1 2 i calc . . .
C108 C 0.8212(15) 0.3734(12) 0.4226(7) 0.250 Uiso 1 2 i d D . .
H10S H 0.7913 0.4074 0.3989 0.300 Uiso 1 2 i calc . . .
H10T H 0.8764 0.3293 0.4054 0.300 Uiso 1 2 i calc . . .
C109 C 0.8886(19) 0.4367(13) 0.4716(7) 0.250 Uiso 1 2 i d D . .
H10U H 0.9650 0.4689 0.4627 0.375 Uiso 1 2 i calc . . .
H10V H 0.9112 0.4009 0.4950 0.375 Uiso 1 2 i calc . . .
H10W H 0.8313 0.4795 0.4873 0.375 Uiso 1 2 i calc . . .
O9 O 0.7153(12) 0.3312(7) 0.4458(4) 0.250 Uiso 1 2 i d D . .
O10 O 0.7239(10) 0.4667(7) 0.4974(4) 0.250 Uiso 1 2 i d D . .
C115 C 0.6472(10) 0.3971(7) 0.4803(7) 0.250 Uiso 1 2 i d D . .
C116 C 0.5183(9) 0.4183(10) 0.4940(7) 0.250 Uiso 1 2 i d D . .
H11H H 0.4571 0.3682 0.4777 0.375 Uiso 1 2 i calc . . .
H11I H 0.5001 0.4718 0.4828 0.375 Uiso 1 2 i calc . . .
H11J H 0.5126 0.4290 0.5304 0.375 Uiso 1 2 i calc . . .
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
P1 O1 1.487(3) . ?
P1 C7 1.810(5) . ?
P1 C1 1.816(5) . ?
P1 C41 1.826(4) . ?
P2 O7 1.490(3) . ?
P2 C19 1.792(4) . ?
P2 C13 1.808(5) . ?
P2 C42 1.814(4) . ?
O2 C37 1.212(5) . ?
O3 C47 1.381(5) . ?
O3 C38 1.416(5) . ?
O4 C58 1.392(5) . ?
O4 C41 1.423(5) . ?
O5 C39 1.213(5) . ?
O6 C65 1.378(5) . ?
O6 C40 1.424(5) . ?
O8 C59 1.401(5) . ?
O8 C42 1.442(4) . ?
C1 C2 1.387(6) . ?
C1 C6 1.389(7) . ?
C2 C3 1.385(7) . ?
C3 C4 1.362(8) . ?
C4 C5 1.385(8) . ?
C5 C6 1.372(7) . ?
C7 C8 1.388(7) . ?
C7 C12 1.389(7) . ?
C8 C9 1.389(7) . ?
C9 C10 1.390(10) . ?
C10 C11 1.361(10) . ?
C11 C12 1.383(9) . ?
C13 C14 1.382(7) . ?
C13 C18 1.391(7) . ?
C14 C15 1.376(7) . ?
C15 C16 1.371(9) . ?
C16 C17 1.394(11) . ?
C17 C18 1.376(10) . ?
C19 C20 1.376(6) . ?
C19 C24 1.379(7) . ?
C20 C21 1.383(6) . ?
C21 C22 1.355(8) . ?
C22 C23 1.356(9) . ?
C23 C24 1.394(8) . ?
C25 C30 1.382(7) . ?
C25 C26 1.392(7) . ?
C25 C37 1.493(6) . ?
C26 C27 1.390(8) . ?
C27 C28 1.367(10) . ?
C28 C29 1.359(10) . ?
C29 C30 1.393(8) . ?
C31 C36 1.381(6) . ?
C31 C32 1.397(6) . ?
C31 C39 1.502(6) . ?
C32 C33 1.372(7) . ?
C33 C34 1.370(8) . ?
C34 C35 1.396(8) . ?
C35 C36 1.373(7) . ?
C37 C38 1.503(6) . ?
C39 C40 1.504(6) . ?
C43 C48 1.513(5) . ?
C43 C66 1.513(5) . ?
C44 C52 1.507(6) . ?
C44 C53 1.523(6) . ?
C45 C57 1.522(6) . ?
C45 C64 1.523(6) . ?
C46 C70 1.505(6) . ?
C46 C60 1.523(6) . ?
C47 C48 1.390(6) . ?
C47 C52 1.407(6) . ?
C48 C49 1.394(6) . ?
C49 C50 1.397(6) . ?
C50 C51 1.385(6) . ?
C50 C71 1.539(6) . ?
C51 C52 1.392(6) . ?
C53 C54 1.385(6) . ?
C53 C58 1.400(5) . ?
C54 C55 1.393(6) . ?
C55 C56 1.397(6) . ?
C55 C72 1.523(6) . ?
C56 C57 1.389(6) . ?
C57 C58 1.381(6) . ?
C59 C60 1.373(6) . ?
C59 C64 1.393(6) . ?
C60 C61 1.397(6) . ?
C61 C62 1.382(6) . ?
C62 C63 1.389(6) . ?
C62 C73 1.532(6) . ?
C63 C64 1.386(6) . ?
C65 C66 1.403(5) . ?
C65 C70 1.407(5) . ?
C66 C67 1.396(6) . ?
C67 C68 1.394(6) . ?
C68 C69 1.388(6) . ?
C68 C74 1.524(6) . ?
C69 C70 1.394(6) . ?
C71 C87 1.549(2) . ?
C71 C89 1.549(2) . ?
C71 C91 1.549(2) . ?
C71 C88 1.550(2) . ?
C71 C92 1.550(2) . ?
C71 C84 1.550(2) . ?
C71 C85 1.550(2) . ?
C71 C90 1.550(2) . ?
C71 C86 1.550(2) . ?
C72 C103 1.548(2) . ?
C72 C102 1.549(2) . ?
C72 C105 1.549(2) . ?
C72 C106 1.549(2) . ?
C72 C104 1.549(2) . ?
C72 C107 1.550(2) . ?
C73 C77 1.548(2) . ?
C73 C76 1.548(2) . ?
C73 C81 1.549(2) . ?
C73 C78 1.550(2) . ?
C73 C83 1.551(2) . ?
C73 C82 1.551(2) . ?
C73 C79 1.551(2) . ?
C73 C80 1.551(2) . ?
C73 C75 1.552(2) . ?
C74 C98 1.549(2) . ?
C74 C94 1.549(2) . ?
C74 C97 1.549(2) . ?
C74 C101 1.550(2) . ?
C74 C93 1.550(2) . ?
C74 C100 1.550(2) . ?
C74 C99 1.551(2) . ?
C74 C95 1.551(2) . ?
C74 C96 1.551(2) . ?
C75 C83 2.03(2) . ?
C110 C112 1.51(2) . ?
C111 C112 1.31(3) . ?
C111 C111 1.48(4) 2_565 ?
C108 O9 1.452(2) . ?
C108 C109 1.551(2) . ?
O9 C115 1.454(2) . ?
O10 C115 1.254(2) . ?
C115 C116 1.453(2) . ?
