#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/4/4300812.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_4300812
_journal_name_full  'Inorganic Chemistry'
_journal_year      2005
loop_
_publ_author_name
'Sanghoon Kim'
'Jong Seung Kim'
'Sung Kuk Kim'
'H-Hwan Suh'
'Sang Ook Kang'
'Jaejung Ko'
_publ_section_title
;
Two Organometallic Fragments Inclusion Inside a 1,3-Alternate
Calix[4]arene Tetraphosphane:
Evidence for Transition Metal-Arene Interaction through the Cavity
;
_chemical_formula_sum  'C84 H76 O4 P4'
_chemical_formula_weight  1273.33
_symmetry_cell_setting  Triclinic
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
_cell_length_a  11.125(2)
_cell_length_b  11.133(2)
_cell_length_c  31.458(6)
_cell_angle_alpha  95.350(4)
_cell_angle_beta  95.120(4)
_cell_angle_gamma  115.772(3)
_cell_volume  3456.6(11)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.223
_diffrn_ambient_temperature  293(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
P1 P 0.21285(6) -0.13650(7) 0.169285(19) 0.06146(17) Uani 1 1 d . . .
P2 P 1.13648(6) 0.78704(7) 0.330641(19) 0.06104(17) Uani 1 1 d . . .
P3 P 1.08626(6) 0.37305(7) 0.41385(2) 0.06718(19) Uani 1 1 d . . .
P4 P 0.62709(6) -0.08630(7) 0.08617(2) 0.06733(19) Uani 1 1 d . . .
O1 O 0.56182(13) 0.10102(14) 0.24729(4) 0.0499(3) Uani 1 1 d . . .
O2 O 0.89902(13) 0.43821(14) 0.25271(4) 0.0504(3) Uani 1 1 d . . .
O3 O 0.87246(14) 0.12353(16) 0.30151(4) 0.0539(4) Uani 1 1 d . . .
O4 O 0.87644(14) 0.12768(15) 0.19854(4) 0.0535(4) Uani 1 1 d . . .
C1 C 0.2376(2) -0.0073(2) 0.13435(7) 0.0536(5) Uani 1 1 d . . .
C2 C 0.2030(2) 0.0951(3) 0.14665(8) 0.0703(7) Uani 1 1 d . . .
H2 H 0.1641 0.0938 0.1717 0.084 Uiso 1 1 calc R . .
C3 C 0.2245(3) 0.1984(3) 0.12299(9) 0.0831(8) Uani 1 1 d . . .
H3 H 0.2018 0.2666 0.1323 0.100 Uiso 1 1 calc R . .
C4 C 0.2795(3) 0.2007(3) 0.08565(8) 0.0738(7) Uani 1 1 d . . .
H4 H 0.2939 0.2699 0.0693 0.089 Uiso 1 1 calc R . .
C5 C 0.3132(3) 0.0997(3) 0.07264(8) 0.0705(7) Uani 1 1 d . . .
H5 H 0.3493 0.1000 0.0471 0.085 Uiso 1 1 calc R . .
C6 C 0.2942(2) -0.0015(3) 0.09682(7) 0.0627(6) Uani 1 1 d . . .
H6 H 0.3200 -0.0677 0.0878 0.075 Uiso 1 1 calc R . .
C7 C 0.2040(2) -0.2758(2) 0.13130(7) 0.0627(6) Uani 1 1 d . . .
C8 C 0.3045(3) -0.3157(3) 0.12889(10) 0.0905(9) Uani 1 1 d . . .
H8 H 0.3859 -0.2684 0.1472 0.109 Uiso 1 1 calc R . .
C9 C 0.2867(3) -0.4256(3) 0.09951(12) 0.1085(11) Uani 1 1 d . . .
H9 H 0.3556 -0.4512 0.0984 0.130 Uiso 1 1 calc R . .
C10 C 0.1692(4) -0.4951(3) 0.07252(10) 0.0980(10) Uani 1 1 d . . .
H10 H 0.1581 -0.5678 0.0527 0.118 Uiso 1 1 calc R . .
C11 C 0.0671(4) -0.4592(3) 0.07419(9) 0.0891(9) Uani 1 1 d . . .
H11 H -0.0137 -0.5077 0.0556 0.107 Uiso 1 1 calc R . .
C12 C 0.0836(3) -0.3506(3) 0.10356(8) 0.0767(7) Uani 1 1 d . . .
H12 H 0.0131 -0.3273 0.1048 0.092 Uiso 1 1 calc R . .
C13 C 0.3863(2) -0.0693(2) 0.19775(7) 0.0603(6) Uani 1 1 d . . .
H13A H 0.3980 -0.1416 0.2095 0.072 Uiso 1 1 calc R . .
H13B H 0.4491 -0.0374 0.1772 0.072 Uiso 1 1 calc R . .
C14 C 0.4196(2) 0.0437(2) 0.23355(7) 0.0580(6) Uani 1 1 d . . .
H14A H 0.3953 0.1110 0.2234 0.070 Uiso 1 1 calc R . .
H14B H 0.3706 0.0100 0.2573 0.070 Uiso 1 1 calc R . .
C15 C 1.2761(2) 0.7961(3) 0.36880(7) 0.0616(6) Uani 1 1 d . . .
C16 C 1.3504(2) 0.9161(3) 0.39636(8) 0.0769(7) Uani 1 1 d . . .
H16 H 1.3271 0.9866 0.3952 0.092 Uiso 1 1 calc R . .
C17 C 1.4596(3) 0.9326(4) 0.42588(9) 0.0884(9) Uani 1 1 d . . .
H17 H 1.5080 1.0133 0.4445 0.106 Uiso 1 1 calc R . .
C18 C 1.4951(3) 0.8306(4) 0.42736(10) 0.0983(11) Uani 1 1 d . . .
H18 H 1.5682 0.8419 0.4470 0.118 Uiso 1 1 calc R . .
C19 C 1.4250(3) 0.7125(4) 0.40050(12) 0.1073(11) Uani 1 1 d . . .
H19 H 1.4496 0.6429 0.4017 0.129 Uiso 1 1 calc R . .
C20 C 1.3155(3) 0.6961(3) 0.37103(10) 0.0909(9) Uani 1 1 d . . .
H20 H 1.2682 0.6152 0.3525 0.109 Uiso 1 1 calc R . .
C21 C 1.0073(2) 0.7623(2) 0.36572(6) 0.0528(5) Uani 1 1 d . . .
C22 C 1.0017(2) 0.7058(2) 0.40321(7) 0.0621(6) Uani 1 1 d . . .
H22 H 1.0680 0.6801 0.4122 0.075 Uiso 1 1 calc R . .
C23 C 0.9002(3) 0.6868(3) 0.42739(7) 0.0695(7) Uani 1 1 d . . .
H23 H 0.8990 0.6502 0.4528 0.083 Uiso 1 1 calc R . .
C24 C 0.8005(3) 0.7216(3) 0.41435(8) 0.0751(7) Uani 1 1 d . . .
H24 H 0.7318 0.7085 0.4309 0.090 Uiso 1 1 calc R . .
C25 C 0.8020(3) 0.7755(3) 0.37700(9) 0.0836(8) Uani 1 1 d . . .
H25 H 0.7333 0.7973 0.3677 0.100 Uiso 1 1 calc R . .
C26 C 0.9053(3) 0.7972(3) 0.35325(8) 0.0700(7) Uani 1 1 d . . .
H26 H 0.9070 0.8362 0.3283 0.084 Uiso 1 1 calc R . .
C27 C 1.0694(2) 0.6139(2) 0.30232(7) 0.0607(6) Uani 1 1 d . . .
H27A H 1.1418 0.6020 0.2905 0.073 Uiso 1 1 calc R . .
H27B H 1.0373 0.5514 0.3229 0.073 Uiso 1 1 calc R . .
C28 C 0.9563(2) 0.5803(2) 0.26647(7) 0.0582(6) Uani 1 1 d . . .
H28A H 0.8889 0.6046 0.2766 0.070 Uiso 1 1 calc R . .
H28B H 0.9902 0.6290 0.2428 0.070 Uiso 1 1 calc R . .
C29 C 1.2275(2) 0.3305(3) 0.42196(8) 0.0643(6) Uani 1 1 d . . .
C30 C 1.2884(3) 0.3448(4) 0.46305(10) 0.1061(11) Uani 1 1 d . . .
H30 H 1.2518 0.3671 0.4862 0.127 Uiso 1 1 calc R . .
C31 C 1.4043(3) 0.3264(4) 0.47104(12) 0.1248(14) Uani 1 1 d . . .
H31 H 1.4437 0.3353 0.4992 0.150 Uiso 1 1 calc R . .
C32 C 1.4589(3) 0.2955(4) 0.43740(14) 0.1178(12) Uani 1 1 d . . .
H32 H 1.5364 0.2836 0.4423 0.141 Uiso 1 1 calc R . .
C33 C 1.3998(3) 0.2822(4) 0.39656(12) 0.1179(13) Uani 1 1 d . . .
H33 H 1.4368 0.2608 0.3734 0.141 Uiso 1 1 calc R . .
C34 C 1.2857(3) 0.3000(3) 0.38917(9) 0.0898(9) Uani 1 1 d . . .
H34 H 1.2471 0.2910 0.3609 0.108 Uiso 1 1 calc R . .
C35 C 0.9687(2) 0.2620(3) 0.44640(7) 0.0627(6) Uani 1 1 d . . .
C36 C 0.9533(2) 0.1344(3) 0.45146(8) 0.0746(7) Uani 1 1 d . . .
H36 H 1.0034 0.0995 0.4372 0.089 Uiso 1 1 calc R . .
C37 C 0.8642(3) 0.0575(3) 0.47758(9) 0.0942(9) Uani 1 1 d . . .
H37 H 0.8551 -0.0279 0.4811 0.113 Uiso 1 1 calc R . .
C38 C 0.7908(3) 0.1090(5) 0.49786(10) 0.1079(13) Uani 1 1 d . . .
H38 H 0.7307 0.0574 0.5152 0.130 Uiso 1 1 calc R . .
C39 C 0.8021(3) 0.2329(5) 0.49360(9) 0.1004(12) Uani 1 1 d . . .
H39 H 0.7503 0.2658 0.5078 0.121 Uiso 1 1 calc R . .
C40 C 0.8923(2) 0.3113(3) 0.46771(8) 0.0808(8) Uani 1 1 d . . .
H40 H 0.9011 0.3969 0.4648 0.097 Uiso 1 1 calc R . .
C41 C 1.0073(2) 0.2978(2) 0.35783(7) 0.0599(6) Uani 1 1 d . . .
H41A H 0.9411 0.3301 0.3505 0.072 Uiso 1 1 calc R . .
H41B H 1.0767 0.3348 0.3396 0.072 Uiso 1 1 calc R . .
C42 C 0.9383(2) 0.1461(2) 0.34467(7) 0.0572(6) Uani 1 1 d . . .
H42A H 1.0039 0.1105 0.3458 0.069 Uiso 1 1 calc R . .
H42B H 0.8732 0.1030 0.3637 0.069 Uiso 1 1 calc R . .
C43 C 0.7385(3) 0.0313(2) 0.05363(7) 0.0614(6) Uani 1 1 d . . .
C44 C 0.6891(3) 0.1079(3) 0.03238(8) 0.0809(8) Uani 1 1 d . . .
H44 H 0.6035 0.0994 0.0354 0.097 Uiso 1 1 calc R . .
C45 C 0.7678(5) 0.1978(3) 0.00642(9) 0.1008(11) Uani 1 1 d . . .
H45 H 0.7348 0.2493 -0.0078 0.121 Uiso 1 1 calc R . .
C46 C 0.8922(5) 0.2096(3) 0.00204(9) 0.1083(12) Uani 1 1 d . . .
H46 H 0.9443 0.2696 -0.0153 0.130 Uiso 1 1 calc R . .
C47 C 0.9421(3) 0.1351(3) 0.02253(9) 0.0921(9) Uani 1 1 d . . .
H47 H 1.0275 0.1437 0.0190 0.110 Uiso 1 1 calc R . .
C48 C 0.8659(3) 0.0466(3) 0.04856(8) 0.0751(7) Uani 1 1 d . . .
H48 H 0.9010 -0.0032 0.0628 0.090 Uiso 1 1 calc R . .
C49 C 0.6698(2) -0.2270(2) 0.07809(8) 0.0648(6) Uani 1 1 d . . .
C50 C 0.6557(4) -0.2885(3) 0.03690(10) 0.1039(10) Uani 1 1 d . . .
H50 H 0.6330 -0.2528 0.0137 0.125 Uiso 1 1 calc R . .
C51 C 0.6748(4) -0.4040(4) 0.02936(12) 0.1241(13) Uani 1 1 d . . .
H51 H 0.6669 -0.4436 0.0012 0.149 Uiso 1 1 calc R . .
C52 C 0.7049(4) -0.4583(4) 0.06292(15) 0.1187(12) Uani 1 1 d . . .
H52 H 0.7162 -0.5362 0.0580 0.142 Uiso 1 1 calc R . .
C53 C 0.7185(4) -0.3988(4) 0.10361(13) 0.1203(12) Uani 1 1 d . . .
H53 H 0.7402 -0.4353 0.1268 0.144 Uiso 1 1 calc R . .
C54 C 0.7005(3) -0.2854(3) 0.11090(10) 0.0883(8) Uani 1 1 d . . .
H54 H 0.7095 -0.2466 0.1392 0.106 Uiso 1 1 calc R . .
C55 C 0.7020(2) -0.0076(2) 0.14209(7) 0.0591(6) Uani 1 1 d . . .
H55A H 0.6695 0.0584 0.1495 0.071 Uiso 1 1 calc R . .
H55B H 0.6649 -0.0771 0.1602 0.071 Uiso 1 1 calc R . .
C56 C 0.8542(2) 0.0619(2) 0.15537(7) 0.0577(6) Uani 1 1 d . . .
H56A H 0.8900 -0.0036 0.1542 0.069 Uiso 1 1 calc R . .
H56B H 0.8974 0.1270 0.1364 0.069 Uiso 1 1 calc R . .
C57 C 0.60759(18) 0.1841(2) 0.28670(6) 0.0448(5) Uani 1 1 d . . .
C58 C 0.62759(18) 0.1273(2) 0.32280(6) 0.0478(5) Uani 1 1 d . . .
C59 C 0.6750(2) 0.2105(3) 0.36229(7) 0.0570(6) Uani 1 1 d . . .
H59 H 0.6865 0.1745 0.3870 0.068 Uiso 1 1 calc R . .
C60 C 0.7052(2) 0.3439(3) 0.36576(8) 0.0638(6) Uani 1 1 d . . .
H60 H 0.7372 0.3979 0.3926 0.077 Uiso 1 1 calc R . .
C61 C 0.6880(2) 0.3986(2) 0.32946(8) 0.0608(6) Uani 1 1 d . . .
H61 H 0.7096 0.4898 0.3320 0.073 Uiso 1 1 calc R . .
C62 C 0.63905(19) 0.3197(2) 0.28903(7) 0.0495(5) Uani 1 1 d . . .
C63 C 0.6181(2) 0.3818(2) 0.24994(7) 0.0580(6) Uani 1 1 d . . .
H63A H 0.5218 0.3466 0.2411 0.070 Uiso 1 1 calc R . .
H63B H 0.6535 0.4782 0.2588 0.070 Uiso 1 1 calc R . .
C64 C 0.6802(2) 0.3606(2) 0.21097(7) 0.0504(5) Uani 1 1 d . . .
C65 C 0.6014(2) 0.3119(2) 0.17062(8) 0.0615(6) Uani 1 1 d . . .
H65 H 0.5102 0.2905 0.1681 0.074 Uiso 1 1 calc R . .
C66 C 0.6559(2) 0.2948(2) 0.13441(8) 0.0642(6) Uani 1 1 d . . .
H66 H 0.6018 0.2626 0.1077 0.077 Uiso 1 1 calc R . .
C67 C 0.7896(2) 0.3251(2) 0.13764(7) 0.0561(6) Uani 1 1 d . . .
H67 H 0.8257 0.3138 0.1129 0.067 Uiso 1 1 calc R . .
C68 C 0.8727(2) 0.3726(2) 0.17726(6) 0.0476(5) Uani 1 1 d . . .
C69 C 0.8162(2) 0.3925(2) 0.21333(6) 0.0455(5) Uani 1 1 d . . .
C70 C 1.0194(2) 0.4048(2) 0.18037(7) 0.0596(6) Uani 1 1 d . . .
H70A H 1.0713 0.5018 0.1881 0.072 Uiso 1 1 calc R . .
H70B H 1.0361 0.3816 0.1517 0.072 Uiso 1 1 calc R . .
C71 C 1.0673(3) 0.1479(3) 0.24486(7) 0.0719(8) Uani 1 1 d . . .
C72 C 1.0090(2) 0.2056(3) 0.21743(6) 0.0536(6) Uani 1 1 d . . .
C73 C 1.0765(2) 0.3397(3) 0.21120(7) 0.0575(6) Uani 1 1 d . . .
C74 C 1.2064(2) 0.4154(3) 0.23312(8) 0.0799(8) Uani 1 1 d . . .
H74 H 1.2539 0.5050 0.2293 0.096 Uiso 1 1 calc R . .
C75 C 1.2665(3) 0.3611(5) 0.26030(9) 0.1003(12) Uani 1 1 d . . .
H75 H 1.3535 0.4137 0.2748 0.120 Uiso 1 1 calc R . .
C76 C 1.1978(4) 0.2293(5) 0.26592(8) 0.0970(12) Uani 1 1 d . . .
H76 H 1.2391 0.1930 0.2843 0.116 Uiso 1 1 calc R . .
C77 C 0.9988(3) 0.0006(4) 0.24995(9) 0.0948(10) Uani 1 1 d . . .
H77A H 1.0104 -0.0494 0.2250 0.114 Uiso 1 1 calc R . .
H77B H 1.0488 -0.0106 0.2749 0.114 Uiso 1 1 calc R . .
C78 C 0.7945(3) -0.0089(2) 0.28274(6) 0.0542(6) Uani 1 1 d . . .
C79 C 0.8518(3) -0.0677(3) 0.25503(7) 0.0715(8) Uani 1 1 d . . .
C80 C 0.7697(5) -0.1981(4) 0.23404(9) 0.0973(11) Uani 1 1 d . . .
H80 H 0.8057 -0.2397 0.2155 0.117 Uiso 1 1 calc R . .
C81 C 0.6384(5) -0.2666(3) 0.23979(10) 0.1023(11) Uani 1 1 d . . .
H81 H 0.5856 -0.3537 0.2254 0.123 Uiso 1 1 calc R . .
C82 C 0.5848(3) -0.2057(3) 0.26708(8) 0.0780(8) Uani 1 1 d . . .
H82 H 0.4950 -0.2529 0.2709 0.094 Uiso 1 1 calc R . .
C83 C 0.6599(2) -0.0769(2) 0.28894(7) 0.0567(6) Uani 1 1 d . . .
C84 C 0.5951(2) -0.0192(2) 0.31969(7) 0.0594(6) Uani 1 1 d . . .
H84A H 0.4982 -0.0709 0.3120 0.071 Uiso 1 1 calc R . .
H84B H 0.6182 -0.0356 0.3483 0.071 Uiso 1 1 calc R . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
P1 0.0543(3) 0.0660(4) 0.0498(3) -0.0011(3) 0.0067(3) 0.0159(3)
P2 0.0647(4) 0.0561(4) 0.0483(3) 0.0060(3) -0.0006(3) 0.0162(3)
P3 0.0634(4) 0.0638(4) 0.0730(4) 0.0023(3) 0.0125(3) 0.0282(3)
P4 0.0631(4) 0.0646(5) 0.0729(4) 0.0125(3) 0.0039(3) 0.0280(3)
O1 0.0497(8) 0.0539(9) 0.0450(8) 0.0014(7) 0.0033(6) 0.0240(7)
O2 0.0544(8) 0.0501(9) 0.0455(8) 0.0013(7) 0.0016(6) 0.0244(7)
O3 0.0671(9) 0.0636(11) 0.0446(8) 0.0162(7) 0.0162(7) 0.0385(8)
O4 0.0614(9) 0.0658(10) 0.0452(8) 0.0157(7) 0.0162(7) 0.0362(8)
C1 0.0446(11) 0.0645(15) 0.0458(12) -0.0077(10) -0.0014(9) 0.0235(11)
C2 0.0656(15) 0.097(2) 0.0605(15) 0.0034(15) 0.0120(12) 0.0489(15)
C3 0.095(2) 0.099(2) 0.085(2) 0.0069(17) 0.0107(16) 0.0711(19)
C4 0.0856(18) 0.082(2) 0.0638(16) 0.0121(14) 0.0023(14) 0.0475(16)
C5 0.0847(17) 0.083(2) 0.0482(14) 0.0035(13) 0.0074(12) 0.0427(16)
C6 0.0742(15) 0.0645(17) 0.0525(14) -0.0028(12) 0.0075(11) 0.0364(13)
C7 0.0632(15) 0.0508(15) 0.0559(14) 0.0068(11) 0.0090(12) 0.0090(12)
C8 0.0695(17) 0.0600(19) 0.114(2) -0.0165(17) 0.0161(16) 0.0083(15)
C9 0.095(2) 0.068(2) 0.137(3) -0.022(2) 0.029(2) 0.0178(18)
C10 0.119(3) 0.060(2) 0.086(2) -0.0086(16) 0.026(2) 0.016(2)
C11 0.110(2) 0.0556(18) 0.0626(17) 0.0000(14) -0.0134(16) 0.0076(17)
C12 0.0883(19) 0.0614(18) 0.0606(16) 0.0059(14) -0.0014(14) 0.0182(15)
C13 0.0646(14) 0.0597(15) 0.0523(13) 0.0004(11) -0.0014(11) 0.0273(12)
C14 0.0502(12) 0.0630(15) 0.0527(13) 0.0004(11) 0.0001(10) 0.0208(11)
C15 0.0477(13) 0.0638(17) 0.0570(14) 0.0108(12) 0.0076(11) 0.0097(12)
C16 0.0597(15) 0.087(2) 0.0633(16) -0.0029(15) 0.0089(13) 0.0165(14)
C17 0.0522(15) 0.112(3) 0.0628(17) -0.0092(16) -0.0007(13) 0.0077(16)
C18 0.0560(17) 0.122(3) 0.090(2) 0.032(2) -0.0055(15) 0.015(2)
C19 0.0640(18) 0.093(3) 0.138(3) 0.032(2) -0.0179(19) 0.0134(17)
C20 0.0601(16) 0.073(2) 0.112(2) 0.0133(17) -0.0219(15) 0.0106(15)
C21 0.0623(13) 0.0434(13) 0.0451(12) -0.0028(10) -0.0084(10) 0.0215(11)
C22 0.0624(14) 0.0740(17) 0.0498(13) 0.0067(12) -0.0032(11) 0.0328(13)
C23 0.0767(16) 0.086(2) 0.0490(14) 0.0097(13) 0.0041(12) 0.0407(15)
C24 0.0832(18) 0.088(2) 0.0635(16) -0.0011(15) 0.0107(13) 0.0493(16)
C25 0.099(2) 0.098(2) 0.0803(19) 0.0095(17) 0.0037(16) 0.0708(19)
C26 0.0967(19) 0.0693(18) 0.0591(15) 0.0136(13) 0.0052(14) 0.0513(15)
C27 0.0568(13) 0.0646(16) 0.0564(14) -0.0020(12) 0.0010(11) 0.0267(12)
C28 0.0643(14) 0.0534(15) 0.0515(13) -0.0005(11) 0.0015(11) 0.0245(12)
C29 0.0507(13) 0.0691(17) 0.0656(16) 0.0067(13) 0.0090(12) 0.0204(12)
C30 0.0784(19) 0.166(4) 0.078(2) 0.024(2) 0.0182(16) 0.056(2)
C31 0.081(2) 0.201(4) 0.097(3) 0.043(3) 0.0041(19) 0.064(3)
C32 0.0682(19) 0.164(4) 0.133(3) 0.027(3) 0.017(2) 0.061(2)
C33 0.072(2) 0.182(4) 0.110(3) 0.004(3) 0.0128(19) 0.070(2)
C34 0.0597(15) 0.132(3) 0.0792(19) 0.0024(18) 0.0124(14) 0.0461(17)
C35 0.0497(13) 0.0838(19) 0.0486(13) -0.0082(12) 0.0025(10) 0.0288(13)
C36 0.0680(16) 0.081(2) 0.0611(16) 0.0010(14) 0.0159(12) 0.0216(15)
C37 0.0814(19) 0.100(2) 0.0614(17) 0.0044(16) 0.0094(15) 0.0061(17)
C38 0.0617(18) 0.157(4) 0.0565(18) -0.010(2) 0.0083(14) 0.009(2)
C39 0.0612(18) 0.181(4) 0.0503(17) -0.022(2) 0.0022(13) 0.054(2)
C40 0.0651(16) 0.127(3) 0.0522(14) -0.0142(15) -0.0048(13) 0.0529(17)
C41 0.0590(13) 0.0620(16) 0.0664(15) 0.0175(12) 0.0150(11) 0.0314(12)
C42 0.0623(13) 0.0643(16) 0.0521(13) 0.0140(11) 0.0094(11) 0.0336(12)
C43 0.0792(16) 0.0499(14) 0.0479(13) 0.0035(11) -0.0061(11) 0.0259(13)
C44 0.126(2) 0.0659(18) 0.0520(15) -0.0038(13) -0.0124(15) 0.0507(17)
C45 0.185(4) 0.062(2) 0.0513(17) 0.0042(14) -0.016(2) 0.057(2)
C46 0.154(3) 0.065(2) 0.0528(18) 0.0045(15) -0.007(2) 0.006(2)
C47 0.098(2) 0.080(2) 0.0580(17) 0.0069(16) 0.0025(15) 0.0053(17)
C48 0.0816(18) 0.0683(18) 0.0601(16) 0.0134(13) 0.0005(13) 0.0204(15)
C49 0.0663(15) 0.0518(15) 0.0658(16) 0.0081(13) 0.0064(12) 0.0174(12)
C50 0.165(3) 0.075(2) 0.077(2) 0.0141(17) 0.021(2) 0.058(2)
C51 0.195(4) 0.081(3) 0.098(3) 0.003(2) 0.046(3) 0.061(3)
C52 0.163(3) 0.071(2) 0.135(3) 0.017(2) 0.028(3) 0.064(2)
C53 0.185(4) 0.076(2) 0.112(3) 0.010(2) 0.005(3) 0.073(3)
C54 0.126(2) 0.0582(18) 0.0812(19) 0.0106(15) 0.0034(17) 0.0439(18)
C55 0.0597(13) 0.0568(15) 0.0672(15) 0.0149(12) 0.0178(11) 0.0292(12)
C56 0.0651(14) 0.0627(15) 0.0518(13) 0.0088(11) 0.0151(11) 0.0331(12)
C57 0.0386(10) 0.0490(13) 0.0450(12) -0.0003(10) 0.0060(9) 0.0194(10)
C58 0.0391(11) 0.0563(14) 0.0474(12) 0.0045(10) 0.0096(9) 0.0206(10)
C59 0.0500(12) 0.0730(18) 0.0457(13) 0.0046(12) 0.0094(10) 0.0258(12)
C60 0.0570(14) 0.0708(18) 0.0525(14) -0.0115(13) 0.0088(11) 0.0223(13)
C61 0.0556(13) 0.0491(14) 0.0730(17) -0.0047(12) 0.0194(12) 0.0197(11)
C62 0.0428(11) 0.0514(14) 0.0572(13) 0.0042(11) 0.0133(10) 0.0233(10)
C63 0.0543(12) 0.0563(15) 0.0737(15) 0.0134(12) 0.0134(11) 0.0325(11)
C64 0.0529(12) 0.0452(13) 0.0578(13) 0.0134(10) 0.0061(10) 0.0253(10)
C65 0.0528(13) 0.0568(15) 0.0728(16) 0.0170(12) -0.0016(12) 0.0231(12)
C66 0.0719(16) 0.0583(16) 0.0519(14) 0.0071(12) -0.0128(12) 0.0237(13)
C67 0.0731(15) 0.0496(14) 0.0442(12) 0.0071(10) 0.0040(11) 0.0268(12)
C68 0.0546(12) 0.0407(12) 0.0464(12) 0.0083(9) 0.0071(10) 0.0200(10)
C69 0.0499(12) 0.0388(12) 0.0470(12) 0.0056(9) 0.0004(9) 0.0203(10)
C70 0.0592(13) 0.0602(15) 0.0592(14) 0.0110(12) 0.0191(11) 0.0239(12)
C71 0.0903(19) 0.127(3) 0.0426(13) 0.0244(14) 0.0280(13) 0.0829(19)
C72 0.0587(14) 0.0866(19) 0.0350(11) 0.0121(11) 0.0151(10) 0.0479(14)
C73 0.0512(13) 0.0826(18) 0.0455(12) 0.0033(12) 0.0126(10) 0.0363(13)
C74 0.0568(15) 0.108(2) 0.0690(17) -0.0111(16) 0.0083(13) 0.0361(16)
C75 0.0631(18) 0.185(4) 0.0619(18) -0.011(2) 0.0016(14) 0.071(2)
C76 0.096(2) 0.197(4) 0.0469(15) 0.018(2) 0.0161(16) 0.109(3)
C77 0.149(3) 0.150(3) 0.0673(17) 0.0576(18) 0.0577(17) 0.125(3)
C78 0.0894(17) 0.0598(16) 0.0341(11) 0.0141(11) 0.0114(11) 0.0505(14)
C79 0.129(2) 0.089(2) 0.0421(13) 0.0280(14) 0.0261(14) 0.0838(19)
C80 0.195(4) 0.102(3) 0.0474(16) 0.0158(18) 0.019(2) 0.113(3)
C81 0.189(4) 0.067(2) 0.0623(19) 0.0010(16) -0.010(2) 0.075(3)
C82 0.108(2) 0.0579(18) 0.0659(17) 0.0071(14) -0.0107(15) 0.0400(16)
C83 0.0793(16) 0.0540(15) 0.0439(12) 0.0108(11) 0.0023(11) 0.0369(13)
C84 0.0606(13) 0.0599(16) 0.0586(14) 0.0167(12) 0.0116(11) 0.0257(12)
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 C7 1.829(3) . ?
P1 C1 1.832(2) . ?
P1 C13 1.843(2) . ?
P2 C21 1.831(2) . ?
P2 C15 1.836(2) . ?
P2 C27 1.837(2) . ?
P3 C29 1.832(2) . ?
P3 C35 1.832(3) . ?
P3 C41 1.841(2) . ?
P4 C49 1.827(3) . ?
P4 C43 1.834(2) . ?
P4 C55 1.837(2) . ?
O1 C57 1.384(2) . ?
O1 C14 1.431(2) . ?
O2 C69 1.383(2) . ?
O2 C28 1.429(3) . ?
O3 C78 1.382(3) . ?
O3 C42 1.429(2) . ?
O4 C72 1.384(3) . ?
O4 C56 1.428(2) . ?
C1 C6 1.381(3) . ?
C1 C2 1.387(3) . ?
C2 C3 1.374(4) . ?
C3 C4 1.369(3) . ?
C4 C5 1.370(3) . ?
C5 C6 1.369(3) . ?
C7 C8 1.376(3) . ?
C7 C12 1.391(3) . ?
C8 C9 1.390(4) . ?
C9 C10 1.352(4) . ?
C10 C11 1.361(4) . ?
C11 C12 1.385(4) . ?
C13 C14 1.498(3) . ?
C15 C20 1.368(3) . ?
C15 C16 1.383(3) . ?
C16 C17 1.395(4) . ?
C17 C18 1.359(4) . ?
C18 C19 1.354(5) . ?
C19 C20 1.396(4) . ?
C21 C22 1.381(3) . ?
C21 C26 1.388(3) . ?
C22 C23 1.370(3) . ?
C23 C24 1.367(3) . ?
C24 C25 1.366(4) . ?
C25 C26 1.372(4) . ?
C27 C28 1.501(3) . ?
C29 C34 1.358(3) . ?
C29 C30 1.367(4) . ?
C30 C31 1.396(4) . ?
C31 C32 1.355(5) . ?
C32 C33 1.354(4) . ?
C33 C34 1.370(4) . ?
C35 C36 1.381(4) . ?
C35 C40 1.382(3) . ?
C36 C37 1.389(4) . ?
C37 C38 1.355(5) . ?
C38 C39 1.350(5) . ?
C39 C40 1.396(4) . ?
C41 C42 1.515(3) . ?
C43 C48 1.378(3) . ?
C43 C44 1.388(3) . ?
C44 C45 1.398(4) . ?
C45 C46 1.353(5) . ?
C46 C47 1.360(4) . ?
C47 C48 1.381(4) . ?
C49 C54 1.364(3) . ?
C49 C50 1.370(4) . ?
C50 C51 1.395(4) . ?
C51 C52 1.350(5) . ?
C52 C53 1.349(5) . ?
C53 C54 1.364(4) . ?
C55 C56 1.521(3) . ?
C57 C62 1.386(3) . ?
C57 C58 1.396(3) . ?
C58 C59 1.387(3) . ?
C58 C84 1.501(3) . ?
C59 C60 1.364(3) . ?
C60 C61 1.379(3) . ?
C61 C62 1.392(3) . ?
C62 C63 1.514(3) . ?
C63 C64 1.509(3) . ?
C64 C69 1.389(3) . ?
C64 C65 1.390(3) . ?
C65 C66 1.373(3) . ?
C66 C67 1.366(3) . ?
C67 C68 1.391(3) . ?
C68 C69 1.390(3) . ?
C68 C70 1.503(3) . ?
C70 C73 1.513(3) . ?
C71 C76 1.393(4) . ?
C71 C72 1.394(3) . ?
C71 C77 1.510(4) . ?
C72 C73 1.391(3) . ?
C73 C74 1.389(3) . ?
C74 C75 1.374(4) . ?
C75 C76 1.366(5) . ?
C77 C79 1.505(4) . ?
C78 C83 1.395(3) . ?
C78 C79 1.396(3) . ?
C79 C80 1.393(4) . ?
C80 C81 1.361(5) . ?
C81 C82 1.374(4) . ?
C82 C83 1.379(3) . ?
C83 C84 1.510(3) . ?