#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:32:35 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178518 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/22/4062233.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_4062233
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_sum            'C139 H151 K4 N3 O6 P8'
_chemical_formula_weight         2363.79
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 92.049(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.756(4)
_cell_length_b                   17.5983(17)
_cell_length_c                   27.040(3)
_cell_measurement_temperature    120(2)
_cell_volume                     12724(3)
_diffrn_ambient_temperature      120(2)
_exptl_crystal_density_diffrn    1.234
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4062233
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'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
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K 0.31269(4) 0.76087(6) 0.57305(4) 0.0397(2) Uani 1 1 d . . .
K2 K 0.58170(4) 0.75975(6) 0.81422(4) 0.0385(2) Uani 1 1 d . . .
K3 K 0.18351(5) 0.78746(7) 0.75146(4) 0.0515(3) Uani 1 1 d . . .
K4 K 0.75432(4) 0.75922(7) 0.68293(5) 0.0516(3) Uani 1 1 d . . .
P1 P 0.43562(4) 0.72087(6) 0.58754(4) 0.0287(2) Uani 1 1 d . . .
P2 P 0.42724(4) 0.80664(6) 0.67842(4) 0.0271(2) Uani 1 1 d . . .
P3 P 0.64097(4) 0.67781(6) 0.69970(4) 0.0271(2) Uani 1 1 d . . .
P4 P 0.64675(4) 0.84230(6) 0.69966(4) 0.0293(2) Uani 1 1 d . . .
P5 P 0.08226(4) 0.71720(6) 0.43697(4) 0.0320(2) Uani 1 1 d . . .
P6 P 0.17474(4) 0.79612(6) 0.41797(4) 0.0278(2) Uani 1 1 d . . .
P7 P 0.20266(4) 0.86022(6) 0.63110(4) 0.0300(2) Uani 1 1 d . . .
P8 P 0.19744(4) 0.69652(6) 0.64248(4) 0.0306(2) Uani 1 1 d . . .
N1 N 0.2776(3) 0.8167(6) 0.7941(4) 0.117(3) Uani 1 1 d . . .
N2 N 0.2230(5) 0.6643(5) 0.8089(3) 0.128(4) Uani 1 1 d . . .
N3 N 0.1409(3) 0.7641(5) 0.8469(3) 0.092(2) Uani 1 1 d . . .
O1 O 0.0821(3) 0.8116(5) 0.7277(4) 0.159(4) Uani 1 1 d . . .
O2 O 0.1446(5) 0.9309(4) 0.7709(3) 0.178(5) Uani 1 1 d . . .
O3 O 0.79096(18) 0.6471(3) 0.6241(2) 0.0824(15) Uani 1 1 d . A .
O4 O 0.8444(2) 0.7841(4) 0.6418(3) 0.0956(18) Uani 1 1 d . A .
O5 O 0.7832(4) 0.8254(8) 0.7681(5) 0.092(4) Uani 0.649(14) 1 d PD A 1
O5A O 0.7770(8) 0.8662(11) 0.7580(7) 0.070(5) Uani 0.351(14) 1 d PD A 2
O6 O 0.7949(4) 0.6687(9) 0.7557(4) 0.081(3) Uani 0.649(14) 1 d PD A 1
O6A O 0.8048(8) 0.7160(11) 0.7679(7) 0.081(6) Uani 0.351(14) 1 d PD A 2
C1 C 0.46650(14) 0.7526(2) 0.64202(15) 0.0253(8) Uani 1 1 d U . .
C2 C 0.52359(14) 0.7466(2) 0.64480(15) 0.0264(8) Uani 1 1 d U . .
C3 C 0.54950(14) 0.7680(2) 0.69469(15) 0.0251(8) Uani 1 1 d U A .
C4 C 0.60680(14) 0.7628(2) 0.69635(15) 0.0257(8) Uani 1 1 d U . .
C5 C 0.45113(16) 0.6186(3) 0.58231(18) 0.0366(10) Uani 1 1 d U . .
C6 C 0.46191(19) 0.5771(3) 0.6255(2) 0.0425(11) Uani 1 1 d U . .
H6 H 0.4653 0.6031 0.6562 0.051 Uiso 1 1 calc R . .
C7 C 0.4677(3) 0.4989(3) 0.6244(3) 0.0701(18) Uani 1 1 d U . .
H7 H 0.4754 0.4720 0.6541 0.084 Uiso 1 1 calc R . .
C8 C 0.4625(3) 0.4598(4) 0.5801(3) 0.084(2) Uani 1 1 d U . .
H8 H 0.4653 0.4060 0.5795 0.101 Uiso 1 1 calc R . .
C9 C 0.4530(3) 0.4998(4) 0.5366(3) 0.0692(17) Uani 1 1 d U . .
H9 H 0.4505 0.4736 0.5059 0.083 Uiso 1 1 calc R . .
C10 C 0.4473(2) 0.5781(3) 0.5378(2) 0.0496(12) Uani 1 1 d U . .
H10 H 0.4406 0.6048 0.5078 0.059 Uiso 1 1 calc R . .
C11 C 0.47313(17) 0.7605(3) 0.53680(16) 0.0344(9) Uani 1 1 d U . .
C12 C 0.5164(2) 0.7280(3) 0.51877(19) 0.0470(12) Uani 1 1 d U . .
H12 H 0.5270 0.6795 0.5305 0.056 Uiso 1 1 calc R . .
C13 C 0.5443(2) 0.7659(4) 0.4836(2) 0.0578(14) Uani 1 1 d U . .
H13 H 0.5737 0.7430 0.4716 0.069 Uiso 1 1 calc R . .
C14 C 0.5293(2) 0.8371(4) 0.4663(2) 0.0584(14) Uani 1 1 d U . .
H14 H 0.5478 0.8623 0.4419 0.070 Uiso 1 1 calc R . .
C15 C 0.4877(2) 0.8703(3) 0.48474(19) 0.0501(12) Uani 1 1 d U . .
H15 H 0.4782 0.9198 0.4739 0.060 Uiso 1 1 calc R . .
C16 C 0.45905(19) 0.8328(3) 0.51908(17) 0.0401(10) Uani 1 1 d U . .
H16 H 0.4297 0.8563 0.5307 0.048 Uiso 1 1 calc R . .
C17 C 0.44822(16) 0.9066(2) 0.67875(15) 0.0302(8) Uani 1 1 d U . .
C18 C 0.48071(17) 0.9320(2) 0.64378(17) 0.0351(9) Uani 1 1 d U . .
H18 H 0.4956 0.8962 0.6225 0.042 Uiso 1 1 calc R . .
C19 C 0.4922(2) 1.0090(3) 0.6389(2) 0.0486(12) Uani 1 1 d U . .
H19 H 0.5146 1.0252 0.6145 0.058 Uiso 1 1 calc R . .
C20 C 0.4706(3) 1.0614(3) 0.6697(2) 0.0579(14) Uani 1 1 d U . .
H20 H 0.4780 1.1139 0.6662 0.069 Uiso 1 1 calc R . .
C21 C 0.4389(3) 1.0383(3) 0.7052(2) 0.0559(14) Uani 1 1 d U . .
H21 H 0.4250 1.0744 0.7269 0.067 Uiso 1 1 calc R . .
C22 C 0.4270(2) 0.9616(3) 0.70938(18) 0.0421(11) Uani 1 1 d U . .
H22 H 0.4040 0.9461 0.7334 0.051 Uiso 1 1 calc R . .
C23 C 0.44118(15) 0.7791(2) 0.74399(16) 0.0295(8) Uani 1 1 d U . .
C24 C 0.45910(17) 0.8255(3) 0.78252(17) 0.0358(9) Uani 1 1 d U . .
H24 H 0.4665 0.8772 0.7758 0.043 Uiso 1 1 calc R . .
C25 C 0.46647(19) 0.7979(3) 0.83070(18) 0.0421(11) Uani 1 1 d U . .
H25 H 0.4781 0.8311 0.8563 0.051 Uiso 1 1 calc R . .
C26 C 0.4569(2) 0.7226(3) 0.8411(2) 0.0480(12) Uani 1 1 d U . .
H26 H 0.4624 0.7034 0.8737 0.058 Uiso 1 1 calc R . .
C27 C 0.4390(2) 0.6754(3) 0.8033(2) 0.0528(13) Uani 1 1 d U . .
H27 H 0.4325 0.6235 0.8101 0.063 Uiso 1 1 calc R . .
C28 C 0.4307(2) 0.7034(3) 0.75589(19) 0.0437(11) Uani 1 1 d U . .
H28 H 0.4177 0.6705 0.7308 0.052 Uiso 1 1 calc R . .
C29 C 0.63169(16) 0.6206(3) 0.64253(18) 0.0365(10) Uani 1 1 d U . .
C30 C 0.6336(2) 0.5408(3) 0.6441(2) 0.0562(14) Uani 1 1 d U A .
H30 H 0.6336 0.5157 0.6752 0.067 Uiso 1 1 calc R . .
C31 C 0.6354(3) 0.4984(3) 0.6015(3) 0.0721(18) Uani 1 1 d U . .
H31 H 0.6368 0.4445 0.6035 0.087 Uiso 1 1 calc R A .
C32 C 0.6354(2) 0.5330(4) 0.5561(3) 0.0664(17) Uani 1 1 d U A .
H32 H 0.6370 0.5036 0.5267 0.080 Uiso 1 1 calc R . .
C33 C 0.6329(2) 0.6110(4) 0.5535(2) 0.0561(14) Uani 1 1 d U . .
H33 H 0.6321 0.6353 0.5222 0.067 Uiso 1 1 calc R A .
C34 C 0.63150(18) 0.6549(3) 0.59657(18) 0.0405(10) Uani 1 1 d U A .
H34 H 0.6304 0.7087 0.5942 0.049 Uiso 1 1 calc R . .
C35 C 0.60699(15) 0.6157(2) 0.74212(16) 0.0284(8) Uani 1 1 d U . .
C36 C 0.62686(17) 0.6002(3) 0.78946(18) 0.0375(10) Uani 1 1 d U A .
H36 H 0.6590 0.6192 0.7989 0.045 Uiso 1 1 calc R . .
C37 C 0.6007(2) 0.5576(3) 0.82313(19) 0.0492(12) Uani 1 1 d U . .
H37 H 0.6151 0.5478 0.8551 0.059 Uiso 1 1 calc R A .
C38 C 0.5538(2) 0.5294(3) 0.8106(2) 0.0473(12) Uani 1 1 d U A .
H38 H 0.5358 0.5006 0.8337 0.057 Uiso 1 1 calc R . .
C39 C 0.53329(18) 0.5440(3) 0.7634(2) 0.0451(11) Uani 1 1 d U . .
H39 H 0.5011 0.5248 0.7544 0.054 Uiso 1 1 calc R A .
C40 C 0.55920(16) 0.5857(2) 0.73002(18) 0.0371(10) Uani 1 1 d U A .
H40 H 0.5446 0.5946 0.6980 0.045 Uiso 1 1 calc R . .
C41 C 0.62598(17) 0.9012(2) 0.75203(16) 0.0333(9) Uani 1 1 d U . .
C42 C 0.58270(19) 0.9450(2) 0.75078(18) 0.0386(10) Uani 1 1 d U A .
H42 H 0.5635 0.9497 0.7207 0.046 Uiso 1 1 calc R . .
C43 C 0.5670(2) 0.9821(3) 0.7929(2) 0.0541(13) Uani 1 1 d U . .
H43 H 0.5372 1.0116 0.7917 0.065 Uiso 1 1 calc R A .
C44 C 0.5952(3) 0.9757(3) 0.8369(2) 0.0637(16) Uani 1 1 d U A .
H44 H 0.5850 1.0012 0.8658 0.076 Uiso 1 1 calc R . .
C45 C 0.6379(3) 0.9324(4) 0.8383(2) 0.0654(16) Uani 1 1 d U . .
H45 H 0.6567 0.9276 0.8686 0.078 Uiso 1 1 calc R A .
C46 C 0.63228(15) 0.9109(2) 0.64873(16) 0.0306(9) Uani 1 1 d U . .
H46 H 0.6357 0.8760 0.6754 0.037 Uiso 1 1 calc R A .
C47 C 0.6539(2) 0.8960(3) 0.79703(19) 0.0487(12) Uani 1 1 d U A .
H47 H 0.6839 0.8671 0.7988 0.058 Uiso 1 1 calc R . .
C48 C 0.61496(18) 0.8879(3) 0.60266(17) 0.0377(10) Uani 1 1 d U A .
H48 H 0.6061 0.8362 0.5974 0.045 Uiso 1 1 calc R . .
C49 C 0.6102(2) 0.9393(3) 0.56351(19) 0.0464(11) Uani 1 1 d U . .
H49 H 0.5981 0.9222 0.5320 0.056 Uiso 1 1 calc R A .
C50 C 0.6229(2) 1.0146(3) 0.57031(19) 0.0453(11) Uani 1 1 d U A .
H50 H 0.6197 1.0493 0.5435 0.054 Uiso 1 1 calc R . .
C51 C 0.6403(2) 1.0392(3) 0.6162(2) 0.0495(13) Uani 1 1 d U . .
H51 H 0.6492 1.0910 0.6211 0.059 Uiso 1 1 calc R A .
C52 C 0.6447(2) 0.9879(3) 0.65500(19) 0.0451(11) Uani 1 1 d U A .
H52 H 0.6564 1.0052 0.6866 0.054 Uiso 1 1 calc R . .
C53 C 0.19620(16) 0.7722(2) 0.60030(16) 0.0285(8) Uani 1 1 d U . .
C54 C 0.19396(15) 0.7635(2) 0.54388(15) 0.0277(8) Uani 1 1 d U . .
H54A H 0.2139 0.8049 0.5296 0.033 Uiso 1 1 calc R . .
H54B H 0.2102 0.7149 0.5355 0.033 Uiso 1 1 calc R . .
C55 C 0.14196(17) 0.7648(3) 0.51905(17) 0.0435(11) Uani 1 1 d U . .
H55A H 0.1257 0.8129 0.5285 0.052 Uiso 1 1 calc R . .
H55B H 0.1225 0.7229 0.5334 0.052 Uiso 1 1 calc R . .
C56 C 0.13685(17) 0.7579(3) 0.46268(16) 0.0352(10) Uani 1 1 d U . .
C57 C 0.08070(18) 0.6170(3) 0.45733(18) 0.0380(10) Uani 1 1 d U . .
C58 C 0.1232(2) 0.5827(3) 0.4783(3) 0.0566(15) Uani 1 1 d U . .
H58 H 0.1521 0.6126 0.4854 0.068 Uiso 1 1 calc R . .
C59 C 0.1243(3) 0.5052(4) 0.4891(3) 0.076(2) Uani 1 1 d U . .
H59 H 0.1538 0.4829 0.5033 0.092 Uiso 1 1 calc R . .
C60 C 0.0823(3) 0.4607(3) 0.4790(3) 0.0718(18) Uani 1 1 d U . .
H60 H 0.0827 0.4081 0.4868 0.086 Uiso 1 1 calc R . .
C61 C 0.0405(3) 0.4931(3) 0.4577(2) 0.0592(14) Uani 1 1 d U . .
H61 H 0.0119 0.4626 0.4502 0.071 Uiso 1 1 calc R . .
C62 C 0.0392(2) 0.5703(3) 0.44700(19) 0.0469(11) Uani 1 1 d U . .
H62 H 0.0097 0.5919 0.4324 0.056 Uiso 1 1 calc R . .
C63 C 0.03160(16) 0.7561(3) 0.47510(17) 0.0360(9) Uani 1 1 d U . .
C64 C 0.01874(19) 0.8323(3) 0.4683(2) 0.0459(11) Uani 1 1 d U . .
H64 H 0.0347 0.8609 0.4436 0.055 Uiso 1 1 calc R . .
C65 C -0.0170(2) 0.8675(3) 0.4969(2) 0.0540(13) Uani 1 1 d U . .
H65 H -0.0249 0.9195 0.4914 0.065 Uiso 1 1 calc R . .
C66 C -0.0408(2) 0.8276(4) 0.5327(3) 0.0616(15) Uani 1 1 d U . .
H66 H -0.0656 0.8513 0.5517 0.074 Uiso 1 1 calc R . .
C67 C -0.0281(3) 0.7529(4) 0.5406(3) 0.075(2) Uani 1 1 d U . .
H67 H -0.0440 0.7248 0.5656 0.090 Uiso 1 1 calc R . .
C68 C 0.0083(2) 0.7175(3) 0.5121(2) 0.0562(14) Uani 1 1 d U . .
H68 H 0.0168 0.6660 0.5185 0.067 Uiso 1 1 calc R . .
C69 C 0.18188(17) 0.8997(2) 0.42724(16) 0.0356(10) Uani 1 1 d U . .
C70 C 0.1482(2) 0.9379(3) 0.45729(19) 0.0480(12) Uani 1 1 d U . .
H70 H 0.1248 0.9101 0.4758 0.058 Uiso 1 1 calc R . .
C71 C 0.1494(3) 1.0177(4) 0.4597(3) 0.0699(18) Uani 1 1 d U . .
H71 H 0.1271 1.0436 0.4804 0.084 Uiso 1 1 calc R . .
C72 C 0.1826(3) 1.0587(3) 0.4324(3) 0.077(2) Uani 1 1 d U . .
H72 H 0.1824 1.1126 0.4341 0.093 Uiso 1 1 calc R . .
C73 C 0.2159(3) 1.0227(3) 0.4029(2) 0.0653(16) Uani 1 1 d U . .
H73 H 0.2392 1.0511 0.3848 0.078 Uiso 1 1 calc R . .
C74 C 0.2147(2) 0.9431(3) 0.39998(19) 0.0454(11) Uani 1 1 d U . .
H74 H 0.2370 0.9180 0.3788 0.054 Uiso 1 1 calc R . .
C75 C 0.23955(16) 0.7629(2) 0.43395(15) 0.0277(8) Uani 1 1 d U . .
C76 C 0.28194(17) 0.8064(2) 0.44529(16) 0.0323(9) Uani 1 1 d U . .
H76 H 0.2794 0.8603 0.4453 0.039 Uiso 1 1 calc R . .
C77 C 0.32821(18) 0.7724(3) 0.45675(18) 0.0404(10) Uani 1 1 d U . .
H77 H 0.3568 0.8031 0.4635 0.048 Uiso 1 1 calc R . .
C78 C 0.3322(2) 0.6939(3) 0.4582(2) 0.0468(12) Uani 1 1 d U . .
H78 H 0.3635 0.6707 0.4665 0.056 Uiso 1 1 calc R . .
C79 C 0.2909(2) 0.6499(3) 0.4475(2) 0.0483(12) Uani 1 1 d U . .
H79 H 0.2936 0.5961 0.4488 0.058 Uiso 1 1 calc R . .
C80 C 0.24530(19) 0.6835(3) 0.43481(18) 0.0394(10) Uani 1 1 d U . .
H80 H 0.2174 0.6521 0.4265 0.047 Uiso 1 1 calc R . .
C81 C 0.14907(17) 0.9231(3) 0.61366(17) 0.0358(10) Uani 1 1 d U . .
C82 C 0.1536(2) 1.0022(3) 0.6108(2) 0.0473(12) Uani 1 1 d U . .
H82 H 0.1858 1.0248 0.6126 0.057 Uiso 1 1 calc R . .
C83 C 0.1114(2) 1.0484(3) 0.6054(2) 0.0597(15) Uani 1 1 d U . .
H83 H 0.1153 1.1020 0.6031 0.072 Uiso 1 1 calc R . .
C84 C 0.0646(2) 1.0178(4) 0.6032(2) 0.0601(15) Uani 1 1 d U . .
H84 H 0.0361 1.0499 0.6007 0.072 Uiso 1 1 calc R . .
C85 C 0.0587(2) 0.9395(4) 0.6048(2) 0.0598(15) Uani 1 1 d U . .
H85 H 0.0263 0.9175 0.6025 0.072 Uiso 1 1 calc R . .
C86 C 0.10111(19) 0.8936(3) 0.6099(2) 0.0490(13) Uani 1 1 d U . .
H86 H 0.0969 0.8400 0.6108 0.059 Uiso 1 1 calc R . .
C87 C 0.25336(16) 0.9126(2) 0.60017(16) 0.0304(9) Uani 1 1 d U . .
C88 C 0.24848(17) 0.9437(2) 0.55270(16) 0.0335(9) Uani 1 1 d U . .
H88 H 0.2170 0.9416 0.5354 0.040 Uiso 1 1 calc R . .
C89 C 0.28864(19) 0.9775(3) 0.53039(18) 0.0402(10) Uani 1 1 d U . .
H89 H 0.2846 0.9977 0.4979 0.048 Uiso 1 1 calc R . .
C90 C 0.33499(19) 0.9821(3) 0.5554(2) 0.0441(11) Uani 1 1 d U . .
H90 H 0.3624 1.0060 0.5404 0.053 Uiso 1 1 calc R . .
C91 C 0.34069(19) 0.9516(3) 0.6024(2) 0.0483(12) Uani 1 1 d U . .
H91 H 0.3722 0.9537 0.6196 0.058 Uiso 1 1 calc R . .
C92 C 0.30025(18) 0.9178(3) 0.62430(18) 0.0409(10) Uani 1 1 d U . .
H92 H 0.3046 0.8976 0.6567 0.049 Uiso 1 1 calc R . .
C93 C 0.24561(18) 0.6301(3) 0.6217(2) 0.0426(11) Uani 1 1 d U . .
C94 C 0.2409(2) 0.5843(3) 0.5806(2) 0.0575(14) Uani 1 1 d U . .
H94 H 0.2101 0.5807 0.5622 0.069 Uiso 1 1 calc R . .
C95 C 0.2846(3) 0.5415(3) 0.5661(3) 0.0659(15) Uani 1 1 d U . .
H95 H 0.2833 0.5092 0.5380 0.079 Uiso 1 1 calc R . .
C96 C 0.3272(2) 0.5495(3) 0.5942(3) 0.0616(15) Uani 1 1 d U . .
H96 H 0.3554 0.5207 0.5848 0.074 Uiso 1 1 calc R . .
C97 C 0.3333(2) 0.5941(4) 0.6337(3) 0.0679(16) Uani 1 1 d U . .
H97 H 0.3646 0.5985 0.6511 0.082 Uiso 1 1 calc R . .
C98 C 0.2925(2) 0.6328(4) 0.6479(3) 0.0590(14) Uani 1 1 d U . .
H98 H 0.2955 0.6634 0.6768 0.071 Uiso 1 1 calc R . .
C99 C 0.14161(17) 0.6337(3) 0.63521(16) 0.0349(9) Uani 1 1 d U . .
C100 C 0.1450(2) 0.5573(3) 0.6506(2) 0.0529(13) Uani 1 1 d U . .
H100 H 0.1768 0.5368 0.6600 0.063 Uiso 1 1 calc R . .
C101 C 0.1027(2) 0.5110(4) 0.6522(2) 0.0625(15) Uani 1 1 d U . .
H101 H 0.1059 0.4596 0.6624 0.075 Uiso 1 1 calc R . .
C102 C 0.0567(2) 0.5397(4) 0.6391(2) 0.0606(15) Uani 1 1 d U . .
H102 H 0.0278 0.5088 0.6412 0.073 Uiso 1 1 calc R . .
C103 C 0.0526(2) 0.6127(4) 0.6232(3) 0.0594(14) Uani 1 1 d U . .
H103 H 0.0207 0.6323 0.6130 0.071 Uiso 1 1 calc R . .
C104 C 0.09478(19) 0.6592(3) 0.6216(2) 0.0471(12) Uani 1 1 d U . .
H104 H 0.0909 0.7102 0.6106 0.057 Uiso 1 1 calc R . .
C105 C 0.2801(13) 0.9026(18) 0.8055(15) 0.47(3) Uani 1 1 d . . .
H10A H 0.3041 0.9269 0.7839 0.699 Uiso 1 1 calc R . .
H10B H 0.2909 0.9102 0.8402 0.699 Uiso 1 1 calc R . .
H10C H 0.2470 0.9253 0.7997 0.699 Uiso 1 1 calc R . .
C106 C 0.3045(6) 0.8288(15) 0.7560(8) 0.269(15) Uani 1 1 d . . .
H10D H 0.3372 0.8489 0.7670 0.403 Uiso 1 1 calc R . .
H10E H 0.2876 0.8657 0.7340 0.403 Uiso 1 1 calc R . .
H10F H 0.3091 0.7810 0.7381 0.403 Uiso 1 1 calc R . .
C107 C 0.3028(6) 0.7546(9) 0.8141(9) 0.212(8) Uani 1 1 d U . .
H10A H 0.3091 0.7652 0.8497 0.254 Uiso 1 1 calc R . .
H10B H 0.3359 0.7527 0.7988 0.254 Uiso 1 1 calc R . .
C108 C 0.2810(6) 0.6767(8) 0.8103(7) 0.173(6) Uani 1 1 d U . .
H10C H 0.2950 0.6470 0.8386 0.208 Uiso 1 1 calc R . .
H10D H 0.2937 0.6533 0.7799 0.208 Uiso 1 1 calc R . .
C109 C 0.2067(6) 0.5971(6) 0.7825(4) 0.148(5) Uani 1 1 d . . .
H10E H 0.2190 0.5519 0.8003 0.223 Uiso 1 1 calc R . .
H10F H 0.2198 0.5978 0.7492 0.223 Uiso 1 1 calc R . .
H10G H 0.1700 0.5960 0.7803 0.223 Uiso 1 1 calc R . .
C110 C 0.2010(6) 0.6577(7) 0.8582(4) 0.144(5) Uani 1 1 d U . .
H11U H 0.1998 0.6029 0.8664 0.173 Uiso 1 1 calc R . .
H11V H 0.2248 0.6814 0.8824 0.173 Uiso 1 1 calc R . .
C111 C 0.1516(5) 0.6891(8) 0.8673(4) 0.122(4) Uani 1 1 d U . .
H11A H 0.1261 0.6533 0.8537 0.147 Uiso 1 1 calc R . .
H11B H 0.1476 0.6914 0.9036 0.147 Uiso 1 1 calc R . .
C112 C 0.0848(4) 0.7637(8) 0.8454(4) 0.130(4) Uani 1 1 d . . .
H11C H 0.0729 0.7698 0.8791 0.195 Uiso 1 1 calc R . .
H11D H 0.0726 0.7154 0.8316 0.195 Uiso 1 1 calc R . .
H11E H 0.0722 0.8057 0.8247 0.195 Uiso 1 1 calc R . .
C113 C 0.1519(7) 0.8270(10) 0.8750(5) 0.182(8) Uani 1 1 d . . .
H11F H 0.1430 0.8175 0.9093 0.273 Uiso 1 1 calc R . .
H11G H 0.1329 0.8706 0.8620 0.273 Uiso 1 1 calc R . .
H11H H 0.1878 0.8378 0.8740 0.273 Uiso 1 1 calc R . .
C114 C 0.0450(8) 0.7501(10) 0.7233(9) 0.249(12) Uani 1 1 d . . .
H11F H 0.0129 0.7682 0.7351 0.373 Uiso 1 1 calc R . .
H11G H 0.0564 0.7066 0.7433 0.373 Uiso 1 1 calc R . .
H11H H 0.0409 0.7347 0.6886 0.373 Uiso 1 1 calc R . .
C115 C 0.0577(5) 0.8798(7) 0.7359(6) 0.148(5) Uani 1 1 d U . .
H11P H 0.0419 0.8791 0.7684 0.178 Uiso 1 1 calc R . .
H11Q H 0.0314 0.8887 0.7098 0.178 Uiso 1 1 calc R . .
C116 C 0.1020(5) 0.9488(6) 0.7345(4) 0.121(4) Uani 1 1 d U . .
H11N H 0.1148 0.9527 0.7007 0.146 Uiso 1 1 calc R . .
H11O H 0.0869 0.9984 0.7430 0.146 Uiso 1 1 calc R . .
C117 C 0.1733(8) 0.9877(7) 0.7578(7) 0.190(8) Uani 1 1 d . . .
C118 C 0.7654(3) 0.5868(6) 0.6023(5) 0.122(4) Uani 1 1 d . . .
H11I H 0.7653 0.5922 0.5662 0.183 Uiso 1 1 calc R A .
H11J H 0.7309 0.5863 0.6133 0.183 Uiso 1 1 calc R . .
H11K H 0.7819 0.5390 0.6119 0.183 Uiso 1 1 calc R . .
C119 C 0.8383(4) 0.6604(7) 0.6072(4) 0.113(3) Uani 1 1 d U . .
H11L H 0.8354 0.6810 0.5732 0.135 Uiso 1 1 calc R A .
H11M H 0.8566 0.6115 0.6058 0.135 Uiso 1 1 calc R . .
C120 C 0.8676(3) 0.7139(7) 0.6387(5) 0.117(3) Uani 1 1 d U A .
H12A H 0.8721 0.6922 0.6723 0.140 Uiso 1 1 calc R . .
H12B H 0.9011 0.7206 0.6250 0.140 Uiso 1 1 calc R . .
C121 C 0.8743(4) 0.8406(7) 0.6672(3) 0.106(3) Uani 1 1 d . . .
H12C H 0.8842 0.8220 0.7003 0.159 Uiso 1 1 calc R A .
H12D H 0.8549 0.8875 0.6702 0.159 Uiso 1 1 calc R . .
H12E H 0.9043 0.8509 0.6486 0.159 Uiso 1 1 calc R . .
C122 C 0.7957(6) 0.9052(10) 0.7730(10) 0.143(10) Uani 0.649(14) 1 d PDU A 1
H12F H 0.7768 0.9276 0.7998 0.214 Uiso 0.649(14) 1 calc PR A 1
H12G H 0.7872 0.9315 0.7419 0.214 Uiso 0.649(14) 1 calc PR A 1
H12H H 0.8316 0.9105 0.7807 0.214 Uiso 0.649(14) 1 calc PR A 1
C123 C 0.8011(8) 0.7680(16) 0.8107(10) 0.097(6) Uani 0.649(14) 1 d PDU A 1
H12I H 0.8378 0.7603 0.8103 0.116 Uiso 0.649(14) 1 calc PR A 1
H12J H 0.7924 0.7876 0.8436 0.116 Uiso 0.649(14) 1 calc PR A 1
C124 C 0.7754(5) 0.6993(10) 0.7998(5) 0.083(4) Uani 0.649(14) 1 d PDU A 1
H12K H 0.7391 0.7092 0.7950 0.100 Uiso 0.649(14) 1 calc PR A 1
H12L H 0.7803 0.6629 0.8274 0.100 Uiso 0.649(14) 1 calc PR A 1
C125 C 0.7768(5) 0.5970(8) 0.7467(7) 0.097(5) Uani 0.649(14) 1 d PDU A 1
H12M H 0.7825 0.5654 0.7762 0.146 Uiso 0.649(14) 1 calc PR A 1
H12N H 0.7940 0.5746 0.7188 0.146 Uiso 0.649(14) 1 calc PR A 1
H12O H 0.7408 0.5997 0.7387 0.146 Uiso 0.649(14) 1 calc PR A 1
C22A C 0.7793(9) 0.9454(11) 0.7488(9) 0.072(6) Uiso 0.351(14) 1 d PDU A 2
H22A H 0.7513 0.9602 0.7264 0.108 Uiso 0.351(14) 1 calc PR A 2
H22B H 0.8110 0.9577 0.7336 0.108 Uiso 0.351(14) 1 calc PR A 2
H22C H 0.7770 0.9731 0.7801 0.108 Uiso 0.351(14) 1 calc PR A 2
C23A C 0.8015(8) 0.8400(18) 0.8018(8) 0.086(7) Uani 0.351(14) 1 d PDU A 2
H23A H 0.7910 0.8697 0.8308 0.104 Uiso 0.351(14) 1 calc PR A 2
H23B H 0.8382 0.8438 0.7995 0.104 Uiso 0.351(14) 1 calc PR A 2
C24A C 0.7862(14) 0.762(2) 0.8059(17) 0.090(8) Uani 0.351(14) 1 d PDU A 2
H24A H 0.7982 0.7418 0.8384 0.109 Uiso 0.351(14) 1 calc PR A 2
H24B H 0.7492 0.7594 0.8046 0.109 Uiso 0.351(14) 1 calc PR A 2
C25A C 0.802(2) 0.6374(14) 0.7707(13) 0.158(17) Uani 0.351(14) 1 d PDU A 2
H25A H 0.7999 0.6219 0.8054 0.237 Uiso 0.351(14) 1 calc PR A 2
H25B H 0.8314 0.6147 0.7563 0.237 Uiso 0.351(14) 1 calc PR A 2
H25C H 0.7717 0.6200 0.7522 0.237 Uiso 0.351(14) 1 calc PR A 2
C126 C 1.2272(9) 0.7047(10) 1.0000(8) 0.142(6) Uani 0.701(12) 1 d PU B 1
H12P H 1.1951 0.7267 0.9889 0.213 Uiso 0.701(12) 1 calc PR B 1
H12Q H 1.2308 0.7081 1.0361 0.213 Uiso 0.701(12) 1 calc PR B 1
H12R H 1.2284 0.6513 0.9898 0.213 Uiso 0.701(12) 1 calc PR B 1
C127 C 1.2708(4) 0.7494(5) 0.9760(4) 0.113(4) Uani 0.701(12) 1 d PGU B 1
C128 C 1.2641(4) 0.8239(5) 0.9600(4) 0.120(5) Uani 0.701(12) 1 d PGU B 1
H128 H 1.2327 0.8482 0.9634 0.144 Uiso 0.701(12) 1 calc PR B 1
C129 C 1.3033(5) 0.8627(4) 0.9391(4) 0.128(5) Uani 0.701(12) 1 d PGU B 1
H129 H 1.2988 0.9136 0.9282 0.153 Uiso 0.701(12) 1 calc PR B 1
C130 C 1.3492(4) 0.8270(6) 0.9342(4) 0.123(5) Uani 0.701(12) 1 d PGU B 1
H130 H 1.3761 0.8536 0.9199 0.148 Uiso 0.701(12) 1 calc PR B 1
C131 C 1.3559(4) 0.7526(6) 0.9502(4) 0.117(5) Uani 0.701(12) 1 d PGU B 1
H131 H 1.3873 0.7282 0.9469 0.140 Uiso 0.701(12) 1 calc PR B 1
C132 C 1.3167(5) 0.7137(4) 0.9711(4) 0.110(4) Uani 0.701(12) 1 d PGU B 1
H132 H 1.3212 0.6628 0.9821 0.132 Uiso 0.701(12) 1 calc PR B 1
C26A C 1.369(2) 0.780(3) 0.939(2) 0.144(12) Uani 0.299(12) 1 d PU B 2
H26A H 1.3883 0.7363 0.9524 0.216 Uiso 0.299(12) 1 calc PR B 2
H26B H 1.3868 0.8269 0.9474 0.216 Uiso 0.299(12) 1 calc PR B 2
H26C H 1.3645 0.7748 0.9034 0.216 Uiso 0.299(12) 1 calc PR B 2
C32A C 1.2652(5) 0.6865(11) 0.9830(11) 0.139(8) Uani 0.299(12) 1 d PGU B 2
H32A H 1.2558 0.6347 0.9864 0.167 Uiso 0.299(12) 1 calc PR B 2
C31A C 1.3114(5) 0.7050(11) 0.9644(10) 0.133(8) Uani 0.299(12) 1 d PGU B 2
H31A H 1.3336 0.6658 0.9550 0.160 Uiso 0.299(12) 1 calc PR B 2
C27A C 1.3250(4) 0.7807(12) 0.9594(7) 0.120(6) Uani 0.299(12) 1 d PGU B 2
C28A C 1.2925(4) 0.8380(11) 0.9730(10) 0.124(8) Uani 0.299(12) 1 d PGU B 2
H28A H 1.3018 0.8897 0.9696 0.149 Uiso 0.299(12) 1 calc PR B 2
C29A C 1.2463(4) 0.8195(12) 0.9916(9) 0.129(8) Uani 0.299(12) 1 d PGU B 2
H29A H 1.2241 0.8586 1.0009 0.154 Uiso 0.299(12) 1 calc PR B 2
C30A C 1.2326(5) 0.7438(13) 0.9966(7) 0.129(8) Uani 0.299(12) 1 d PGU B 2
H30A H 1.2011 0.7311 1.0094 0.155 Uiso 0.299(12) 1 calc PR B 2
C133 C -0.0714(4) 0.6643(8) 0.7711(5) 0.143(5) Uani 1 1 d RU . .
H13A H -0.0662 0.6158 0.7885 0.215 Uiso 1 1 calc R . .
H13B H -0.0472 0.6689 0.7449 0.215 Uiso 1 1 calc R . .
H13C H -0.1054 0.6661 0.7565 0.215 Uiso 1 1 calc R . .
C134 C -0.0642(3) 0.7276(5) 0.8065(4) 0.094(2) Uani 1 1 d U . .
C135 C -0.0620(4) 0.8045(6) 0.7915(4) 0.104(3) Uani 1 1 d U . .
H135 H -0.0632 0.8169 0.7573 0.125 Uiso 1 1 calc R . .
C136 C -0.0579(3) 0.8619(5) 0.8266(4) 0.095(2) Uani 1 1 d U . .
H136 H -0.0570 0.9135 0.8164 0.114 Uiso 1 1 calc R . .
C137 C -0.0552(3) 0.8442(5) 0.8757(4) 0.093(2) Uani 1 1 d U . .
H137 H -0.0528 0.8836 0.8997 0.111 Uiso 1 1 calc R . .
C138 C -0.0559(3) 0.7713(5) 0.8904(4) 0.088(2) Uani 1 1 d U . .
H138 H -0.0523 0.7595 0.9246 0.105 Uiso 1 1 calc R . .
C139 C -0.0618(3) 0.7141(4) 0.8568(4) 0.082(2) Uani 1 1 d U . .
H139 H -0.0643 0.6633 0.8683 0.099 Uiso 1 1 calc R . .
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
K1 P1 3.3727(15) . ?
K1 P2 4.1878(16) . ?
K1 P7 3.8102(16) . ?
K1 P8 3.8380(16) . ?
K1 C53 3.235(4) . ?
K2 P3 3.8124(16) . ?
K2 P4 3.8887(16) . ?
K2 P5 3.3434(15) 4_676 ?
K2 P6 3.8124(15) 4_676 ?
K2 C4 3.281(4) . ?
K3 P7 3.5515(17) . ?
K3 P8 3.3855(17) . ?
K3 N1 2.778(9) . ?
K3 N2 2.847(7) . ?
K3 N3 2.888(7) . ?
K3 O1 2.798(10) . ?
K3 O2 2.788(8) . ?
K4 P3 3.3992(16) . ?
K4 P4 3.2739(16) . ?
K4 O3 2.738(5) . ?
K4 O4 2.725(6) . ?
K4 O5 2.671(11) . ?
K4 O5A 2.818(19) . ?
K4 O6 2.727(10) . ?
K4 O6A 2.732(17) . ?
P1 C1 1.755(4) . ?
P1 C5 1.854(5) . ?
P1 C11 1.864(5) . ?
P2 C1 1.746(4) . ?
P2 C17 1.846(4) . ?
P2 C23 1.863(4) . ?
P3 C4 1.754(4) . ?
P3 C29 1.854(5) . ?
P3 C35 1.847(4) . ?
P4 C4 1.761(4) . ?
P4 C41 1.856(5) . ?
P4 C46 1.862(4) . ?
P5 K2 3.3434(15) 4_575 ?
P5 C56 1.748(4) . ?
P5 C57 1.849(5) . ?
P5 C63 1.862(5) . ?
P6 K2 3.8124(15) 4_575 ?
P6 C56 1.741(5) . ?
P6 C69 1.848(4) . ?
P6 C75 1.866(4) . ?
P7 C53 1.764(4) . ?
P7 C81 1.858(4) . ?
P7 C87 1.863(5) . ?
P8 C53 1.753(4) . ?
P8 C93 1.843(5) . ?
P8 C99 1.863(5) . ?
N1 C105 1.54(3) . ?
N1 C106 1.296(16) . ?
N1 C107 1.385(15) . ?
N2 C108 1.565(19) . ?
N2 C109 1.440(15) . ?
N2 C110 1.482(13) . ?
N3 C111 1.455(14) . ?
N3 C112 1.500(13) . ?
N3 C113 1.369(15) . ?
O1 C114 1.470(17) . ?
O1 C115 1.389(13) . ?
O2 C116 1.514(16) . ?
O2 C117 1.316(16) . ?
O3 C118 1.384(11) . ?
O3 C119 1.383(11) . ?
O4 C120 1.387(12) . ?
O4 C121 1.437(11) . ?
O5 C122 1.449(19) . ?
O5 C123 1.59(3) . ?
O5A C22A 1.42(2) . ?
O5A C23A 1.41(3) . ?
O6 C124 1.424(18) . ?
O6 C125 1.372(19) . ?
O6A C24A 1.41(5) . ?
O6A C25A 1.39(2) . ?
C1 C2 1.530(5) . ?
C2 C3 1.541(5) . ?
C3 C4 1.535(5) . ?
C5 C6 1.398(7) . ?
C5 C10 1.399(7) . ?
C6 C7 1.386(7) . ?
C7 C8 1.383(10) . ?
C8 C9 1.386(11) . ?
C9 C10 1.386(8) . ?
C11 C12 1.394(7) . ?
C11 C16 1.408(7) . ?
C12 C13 1.399(8) . ?
C13 C14 1.391(9) . ?
C14 C15 1.366(9) . ?
C15 C16 1.392(8) . ?
C17 C18 1.382(7) . ?
C17 C22 1.408(6) . ?
C18 C19 1.397(6) . ?
C19 C20 1.385(8) . ?
C20 C21 1.364(9) . ?
C21 C22 1.393(7) . ?
C23 C24 1.395(6) . ?
C23 C28 1.402(6) . ?
C24 C25 1.398(7) . ?
C25 C26 1.381(8) . ?
C26 C27 1.389(8) . ?
C27 C28 1.385(7) . ?
C29 C30 1.406(7) . ?
C29 C34 1.381(7) . ?
C30 C31 1.375(9) . ?
C31 C32 1.370(10) . ?
C32 C33 1.375(9) . ?
C33 C34 1.399(7) . ?
C35 C36 1.395(6) . ?
C35 C40 1.411(6) . ?
C36 C37 1.389(7) . ?
C37 C38 1.379(7) . ?
C38 C39 1.393(7) . ?
C39 C40 1.371(7) . ?
C41 C42 1.390(7) . ?
C41 C47 1.407(6) . ?
C42 C43 1.392(7) . ?
C43 C44 1.390(9) . ?
C44 C45 1.372(10) . ?
C45 C47 1.368(9) . ?
C46 C48 1.375(6) . ?
C46 C52 1.403(6) . ?
C48 C49 1.394(7) . ?
C49 C50 1.379(7) . ?
C50 C51 1.379(8) . ?
C51 C52 1.388(7) . ?
C53 C54 1.532(6) . ?
C54 C55 1.523(6) . ?
C55 C56 1.530(6) . ?
C57 C58 1.391(7) . ?
C57 C62 1.401(7) . ?
C58 C59 1.394(8) . ?
C59 C60 1.389(10) . ?
C60 C61 1.365(10) . ?
C61 C62 1.390(8) . ?
C63 C64 1.395(7) . ?
C63 C68 1.376(8) . ?
C64 C65 1.396(8) . ?
C65 C66 1.372(9) . ?
C66 C67 1.373(10) . ?
C67 C68 1.409(9) . ?
C69 C70 1.406(7) . ?
C69 C74 1.395(7) . ?
C70 C71 1.406(8) . ?
C71 C72 1.378(12) . ?
C72 C73 1.372(11) . ?
C73 C74 1.404(7) . ?
C75 C76 1.394(6) . ?
C75 C80 1.406(6) . ?
C76 C77 1.400(6) . ?
C77 C78 1.385(7) . ?
C78 C79 1.372(8) . ?
C79 C80 1.388(7) . ?
C81 C82 1.400(7) . ?
C81 C86 1.384(7) . ?
C82 C83 1.395(8) . ?
C83 C84 1.363(10) . ?
C84 C85 1.387(9) . ?
C85 C86 1.395(7) . ?
C87 C88 1.397(6) . ?
C87 C92 1.396(6) . ?
C88 C89 1.385(7) . ?
C89 C90 1.394(7) . ?
C90 C91 1.383(8) . ?
C91 C92 1.385(8) . ?
C93 C94 1.374(8) . ?
C93 C98 1.420(8) . ?
C94 C95 1.456(9) . ?
C95 C96 1.354(10) . ?
C96 C97 1.331(10) . ?
C97 C98 1.352(9) . ?
C99 C100 1.410(7) . ?
C99 C104 1.369(7) . ?
C100 C101 1.397(8) . ?
C101 C102 1.364(9) . ?
C102 C103 1.358(9) . ?
C103 C104 1.396(8) . ?
C107 C108 1.49(2) . ?
C110 C111 1.462(17) . ?
C115 C116 1.699(19) . ?
C119 C120 1.475(16) . ?
C123 C124 1.42(3) . ?
C23A C24A 1.44(4) . ?
C126 C127 1.57(2) . ?
C127 C128 1.3900 . ?
C127 C132 1.3900 . ?
C128 C129 1.3900 . ?
C129 C130 1.3900 . ?
C130 C131 1.3900 . ?
C131 C132 1.3900 . ?
C26A C27A 1.31(5) . ?
C32A C31A 1.3900 . ?
C32A C30A 1.3900 . ?
C31A C27A 1.3900 . ?
C27A C28A 1.3900 . ?
C28A C29A 1.3900 . ?
C29A C30A 1.3900 . ?
C133 C134 1.477(14) . ?
C134 C135 1.416(13) . ?
C134 C139 1.378(13) . ?
C135 C136 1.388(14) . ?
C136 C137 1.364(14) . ?
C137 C138 1.343(12) . ?
C138 C139 1.362(12) . ?
