#------------------------------------------------------------------------------
#$Date: 2019-10-02 09:42:19 +0300 (Wed, 02 Oct 2019) $
#$Revision: 219002 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/10/01/4100164.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_4100164
loop_
_publ_author_name
'Yamashita, Makoto'
'Goto, Kei'
'Kawashima, Takayuki'
_publ_section_title
;
 Fixation of Both O2 and CO2 from Air by a Crystalline Palladium Complex
 Bearing N-Heterocyclic Carbene Ligands
;
_journal_coden_ASTM              JACSAT
_journal_issue                   20
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7294
_journal_page_last               7295
_journal_paper_doi               10.1021/ja051054h
_journal_volume                  127
_journal_year                    2005
_chemical_formula_sum            'C107 H110 N4 Pd'
_chemical_formula_weight         1558.39
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90.0000(17)
_cell_angle_beta                 94.6626(18)
_cell_angle_gamma                90.0000(17)
_cell_formula_units_Z            4
_cell_length_a                   15.310(5)
_cell_length_b                   19.927(6)
_cell_length_c                   28.867(9)
_cell_measurement_temperature    120(2)
_cell_volume                     8778(5)
_diffrn_ambient_temperature      120(2)
_exptl_crystal_density_diffrn    1.179
_cod_depositor_comments
;
 Updated bibliographic information.

 Antanas Vaitkus,
 2019-10-02
;
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               4100164
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x-1/2, -y-1/2, 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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.63556(3) 0.01428(2) 0.238281(15) 0.02211(14) Uani 1 1 d . B .
N1 N 0.5075(3) 0.1104(2) 0.27916(15) 0.0231(10) Uani 1 1 d . B .
C1 C 0.7311(4) -0.0554(3) 0.2421(2) 0.0269(12) Uani 1 1 d . . .
C2 C 0.5423(4) 0.0961(3) 0.32576(19) 0.0247(12) Uani 1 1 d . . .
C3 C 0.4948(4) 0.0992(3) 0.15620(19) 0.0244(12) Uani 1 1 d . . .
N2 N 0.4873(3) 0.1118(2) 0.20510(15) 0.0231(10) Uani 1 1 d . B .
C4 C 0.5867(4) 0.1341(3) 0.4028(2) 0.0305(13) Uani 1 1 d . . .
C5 C 0.5394(4) 0.0834(3) 0.23976(18) 0.0216(11) Uani 1 1 d . . .
C6 C 0.5701(4) 0.0323(3) 0.33714(19) 0.0255(12) Uani 1 1 d . . .
H1 H 0.5621 -0.0027 0.3149 0.031 Uiso 1 1 calc R . .
C7 C 0.8592(10) 0.0160(8) 0.2400(6) 0.019(5) Uiso 0.49 1 d P A 2
C8 C 0.6099(4) 0.0187(3) 0.3810(2) 0.0297(13) Uani 1 1 d . . .
C9 C 0.6473(4) -0.0498(3) 0.3908(2) 0.0317(13) Uani 1 1 d . . .
C10 C 0.8578(13) 0.1319(11) 0.2226(7) 0.022(6) Uiso 0.49 1 d P A 2
C11 C 0.5499(4) 0.1477(3) 0.35824(19) 0.0278(12) Uani 1 1 d . . .
H2 H 0.5301 0.1917 0.3501 0.033 Uiso 1 1 calc R . .
N3 N 0.8207(8) -0.0450(6) 0.2496(5) 0.021(3) Uiso 0.51 1 d P B 1
C12 C 0.5581(12) -0.3025(10) 0.3173(7) 0.018(6) Uiso 0.51 1 d P B 1
C13 C 0.4948(13) -0.2337(10) 0.2523(7) 0.019(5) Uiso 0.49 1 d P A 2
H57 H 0.4440 -0.2608 0.2538 0.023 Uiso 0.49 1 calc PR A 2
C14 C 0.4377(4) 0.1543(3) 0.2679(2) 0.0319(14) Uani 1 1 d . . .
H3 H 0.4057 0.1790 0.2890 0.038 Uiso 1 1 calc R B .
C15 C 0.5991(5) -0.0992(3) 0.4116(2) 0.0393(15) Uani 1 1 d . . .
C16 C 0.6173(4) 0.0701(3) 0.4135(2) 0.0321(13) Uani 1 1 d . . .
H4 H 0.6439 0.0611 0.4438 0.039 Uiso 1 1 calc R . .
C17 C 0.8203(15) 0.0692(11) 0.2193(8) 0.021(7) Uiso 0.49 1 d P A 2
H58 H 0.7654 0.0637 0.2018 0.025 Uiso 0.49 1 calc PR A 2
C18 C 0.4249(4) 0.1548(3) 0.2218(2) 0.0326(14) Uani 1 1 d . B .
H5 H 0.3816 0.1796 0.2037 0.039 Uiso 1 1 calc R . .
C19 C 0.4928(15) -0.1794(11) 0.2184(8) 0.027(7) Uiso 0.49 1 d P A 2
C20 C 0.7306(4) -0.0633(3) 0.3772(2) 0.0387(15) Uani 1 1 d . . .
N4 N 0.7256(7) -0.1218(5) 0.2521(4) 0.018(3) Uiso 0.51 1 d P B 1
C21 C 0.5041(4) 0.0751(3) 0.0627(2) 0.0336(14) Uiso 1 1 d . . .
H215 H 0.5107 0.0679 0.0307 0.040 Uiso 0.46 1 calc PR C 1
H216 H 0.5098 0.0645 0.0310 0.040 Uiso 0.54 1 calc PR C 2
C22 C 0.5037(13) -0.2993(10) 0.3512(7) 0.027(6) Uiso 0.51 1 d P B 1
C23 C 0.8013(11) 0.1936(8) 0.2069(6) 0.024(5) Uiso 0.51 1 d P B 1
C24 C 0.5351(10) 0.2086(7) 0.4639(5) 0.034(4) Uiso 0.63 1 d P D 1
C25 C 0.6050(9) 0.1896(6) 0.4379(4) 0.025(4) Uiso 0.63 1 d P D 1
C26 C 0.8150(12) 0.2120(9) 0.1593(6) 0.027(5) Uiso 0.51 1 d P B 1
C27 C 0.3623(11) -0.1126(10) 0.1968(6) 0.033(5) Uiso 0.49 1 d P A 2
C28 C 0.4132(11) -0.1695(9) 0.1893(6) 0.027(5) Uiso 0.49 1 d P A 2
C29 C 0.5503(16) -0.4117(14) 0.3783(9) 0.040(8) Uiso 0.51 1 d P B 1
H59 H 0.5497 -0.4470 0.4004 0.048 Uiso 0.51 1 calc PR B 1
C30 C 0.6181(16) -0.3640(12) 0.3116(9) 0.027(7) Uiso 0.51 1 d P B 1
C31 C 0.7606(11) 0.2645(8) 0.1390(6) 0.030(4) Uiso 0.51 1 d P B 1
H60 H 0.7677 0.2795 0.1083 0.036 Uiso 0.51 1 calc PR B 1
C32 C 1.1482(8) 0.0776(6) 0.2710(6) 0.024(3) Uiso 0.49 1 d P A 2
C33 C 0.4465(14) -0.2408(11) 0.3589(8) 0.027(5) Uiso 0.51 1 d P B 1
H61 H 0.4780 -0.1993 0.3531 0.041 Uiso 0.51 1 calc PR B 1
H62 H 0.4304 -0.2411 0.3911 0.041 Uiso 0.51 1 calc PR B 1
H63 H 0.3933 -0.2435 0.3376 0.041 Uiso 0.51 1 calc PR B 1
C34 C 1.0730(9) 0.0929(7) 0.2945(5) 0.022(3) Uiso 0.49 1 d P A 2
C35 C 0.5993(17) -0.4158(14) 0.3405(10) 0.052(9) Uiso 0.51 1 d P B 1
H64 H 0.6223 -0.4586 0.3338 0.062 Uiso 0.51 1 calc PR B 1
C36 C 0.6347(5) -0.1631(4) 0.4174(3) 0.0486(18) Uani 1 1 d . D .
H6 H 0.6025 -0.1972 0.4314 0.058 Uiso 1 1 calc R . .
C37 C 0.6842(10) 0.2189(7) 0.4463(5) 0.036(4) Uiso 0.63 1 d P D 1
C38 C 0.5070(12) -0.0970(10) 0.0772(7) 0.049(6) Uiso 0.54 1 d P E 2
H17 H 0.5054 -0.1009 0.1110 0.073 Uiso 0.54 1 calc PR E 2
H18 H 0.5511 -0.0637 0.0701 0.073 Uiso 0.54 1 calc PR E 2
H19 H 0.5222 -0.1406 0.0643 0.073 Uiso 0.54 1 calc PR E 2
C39 C 0.6974(11) 0.2934(8) 0.1646(6) 0.038(4) Uiso 0.51 1 d P B 1
H65 H 0.6608 0.3279 0.1511 0.046 Uiso 0.51 1 calc PR B 1
C40 C 0.7352(12) 0.2257(9) 0.2293(6) 0.030(5) Uiso 0.51 1 d P B 1
C41 C 0.5660(11) -0.1464(8) 0.2130(6) 0.029(5) Uiso 0.49 1 d P A 2
H66 H 0.5671 -0.1137 0.1891 0.035 Uiso 0.49 1 calc PR A 2
C42 C 0.5090(6) -0.0846(4) 0.4265(3) 0.061(2) Uani 1 1 d . D .
H7 H 0.4822 -0.1263 0.4363 0.092 Uiso 1 1 calc R . .
H8 H 0.4726 -0.0651 0.4004 0.092 Uiso 1 1 calc R . .
H9 H 0.5136 -0.0528 0.4525 0.092 Uiso 1 1 calc R . .
C43 C 0.7853(5) -0.0094(4) 0.3569(3) 0.0490(18) Uani 1 1 d . D .
H10 H 0.8430 -0.0276 0.3515 0.074 Uiso 1 1 calc R . .
H11 H 0.7923 0.0284 0.3786 0.074 Uiso 1 1 calc R . .
H12 H 0.7560 0.0061 0.3273 0.074 Uiso 1 1 calc R . .
C44 C 0.5441(11) 0.2590(7) 0.4962(5) 0.034(4) Uiso 0.63 1 d P D 1
H145 H 0.4955 0.2731 0.5123 0.040 Uiso 0.63 1 calc PR D 1
C45 C 0.5177(7) 0.0364(5) 0.1439(4) 0.018(2) Uani 0.46 1 d P F 1
H20 H 0.5285 0.0030 0.1671 0.022 Uiso 0.46 1 calc PR F 1
C46 C 0.7209(14) 0.2045(11) 0.2742(7) 0.036(6) Uiso 0.51 1 d P B 1
H67 H 0.7045 0.1569 0.2735 0.054 Uiso 0.51 1 calc PR B 1
H68 H 0.6736 0.2311 0.2859 0.054 Uiso 0.51 1 calc PR B 1
H69 H 0.7746 0.2106 0.2946 0.054 Uiso 0.51 1 calc PR B 1
C47 C 0.3953(11) 0.2791(8) -0.0259(5) 0.048(4) Uani 0.46 1 d P F 1
H21 H 0.3770 0.3111 -0.0491 0.058 Uiso 0.46 1 calc PR F 1
C48 C 0.6836(12) -0.3661(8) 0.2749(6) 0.035(4) Uiso 0.51 1 d P B 1
H70 H 0.7365 -0.3414 0.2860 0.053 Uiso 0.51 1 calc PR B 1
H71 H 0.6576 -0.3455 0.2462 0.053 Uiso 0.51 1 calc PR B 1
H72 H 0.6989 -0.4128 0.2688 0.053 Uiso 0.51 1 calc PR B 1
C49 C 0.5008(12) -0.3525(10) 0.3828(7) 0.032(6) Uiso 0.51 1 d P B 1
H73 H 0.4647 -0.3487 0.4080 0.038 Uiso 0.51 1 calc PR B 1
C50 C 0.6873(15) 0.2728(11) 0.2089(8) 0.053(7) Uiso 0.51 1 d P B 1
H74 H 0.6437 0.2937 0.2255 0.064 Uiso 0.51 1 calc PR B 1
C51 C 0.4183(12) -0.0753(8) 0.0559(5) 0.035(4) Uiso 0.54 1 d P E 2
C52 C 0.6231(9) 0.2884(7) 0.5048(4) 0.035(3) Uiso 0.63 1 d P D 1
H146 H 0.6309 0.3231 0.5274 0.043 Uiso 0.63 1 calc PR D 1
C53 C 0.5890(14) 0.2463(9) 0.0579(6) 0.039(4) Uani 0.46 1 d P F 1
H22 H 0.5805 0.2647 0.0887 0.059 Uiso 0.46 1 calc PR F 1
H23 H 0.6251 0.2773 0.0412 0.059 Uiso 0.46 1 calc PR F 1
H24 H 0.6185 0.2028 0.0614 0.059 Uiso 0.46 1 calc PR F 1
C54 C 1.0803(11) 0.1133(8) 0.3428(6) 0.035(4) Uiso 0.49 1 d P A 2
C55 C 0.8665(8) -0.1051(6) 0.2573(5) 0.023(3) Uiso 0.51 1 d P B 1
H75 H 0.9283 -0.1109 0.2608 0.027 Uiso 0.51 1 calc PR B 1
C56 C 0.4411(13) 0.1586(11) 0.4596(7) 0.026(5) Uiso 0.37 1 d P D 2
H147 H 0.4144 0.1608 0.4276 0.040 Uiso 0.37 1 calc PR D 2
H148 H 0.3983 0.1728 0.4811 0.040 Uiso 0.37 1 calc PR D 2
H149 H 0.4597 0.1125 0.4668 0.040 Uiso 0.37 1 calc PR D 2
C57 C 0.3893(16) -0.2159(12) 0.1535(8) 0.053(7) Uiso 0.49 1 d P A 2
C58 C 0.8951(14) 0.1780(11) 0.1353(8) 0.056(6) Uiso 0.51 1 d P B 1
H76 H 0.9503 0.1892 0.1533 0.083 Uiso 0.51 1 calc PR B 1
H77 H 0.8964 0.1950 0.1035 0.083 Uiso 0.51 1 calc PR B 1
H78 H 0.8874 0.1292 0.1346 0.083 Uiso 0.51 1 calc PR B 1
C59 C 0.2822(12) -0.1032(10) 0.1694(7) 0.043(5) Uiso 0.49 1 d P A 2
H79 H 0.2464 -0.0651 0.1736 0.051 Uiso 0.49 1 calc PR A 2
C60 C 0.4393(8) 0.0533(6) 0.1323(4) 0.031(2) Uani 0.54 1 d P E 2
H25 H 0.3978 0.0290 0.1484 0.037 Uiso 0.54 1 calc PR E 2
C61 C 0.7636(5) -0.1284(4) 0.3829(3) 0.0503(19) Uani 1 1 d . D .
H13 H 0.8197 -0.1388 0.3729 0.060 Uiso 1 1 calc R . .
C62 C 0.7159(6) -0.1776(4) 0.4029(3) 0.0507(19) Uani 1 1 d . . .
H14 H 0.7391 -0.2216 0.4067 0.061 Uiso 1 1 calc R D .
C63 C 0.6915(10) 0.2683(7) 0.4811(5) 0.043(3) Uiso 0.63 1 d P D 1
H150 H 0.7470 0.2886 0.4883 0.051 Uiso 0.63 1 calc PR D 1
C64 C 0.3894(13) -0.0596(9) 0.2358(7) 0.035(5) Uiso 0.49 1 d P A 2
H80 H 0.3882 -0.0808 0.2664 0.052 Uiso 0.49 1 calc PR A 2
H81 H 0.3481 -0.0219 0.2335 0.052 Uiso 0.49 1 calc PR A 2
H82 H 0.4487 -0.0431 0.2319 0.052 Uiso 0.49 1 calc PR A 2
C65 C 0.8059(7) -0.1527(6) 0.2588(5) 0.022(2) Uiso 0.51 1 d P B 1
H83 H 0.8162 -0.1993 0.2636 0.026 Uiso 0.51 1 calc PR B 1
C66 C 1.2342(10) 0.1052(8) 0.3459(6) 0.037(3) Uiso 0.49 1 d P A 2
H84 H 1.2901 0.1095 0.3625 0.044 Uiso 0.49 1 calc PR A 2
C67 C 0.5517(8) -0.0492(6) 0.0854(4) 0.024(3) Uani 0.46 1 d P F 1
C68 C 1.1401(10) 0.0558(8) 0.2217(6) 0.037(4) Uiso 0.49 1 d P A 2
H85 H 1.1975 0.0584 0.2090 0.056 Uiso 0.49 1 calc PR A 2
H86 H 1.0987 0.0852 0.2037 0.056 Uiso 0.49 1 calc PR A 2
H87 H 1.1186 0.0095 0.2197 0.056 Uiso 0.49 1 calc PR A 2
C69 C 0.5552(8) 0.1348(6) 0.1336(4) 0.033(3) Uani 0.54 1 d P F 2
H26 H 0.5930 0.1656 0.1505 0.040 Uiso 0.54 1 calc PR F 2
C70 C 0.5257(8) 0.0202(6) 0.0969(4) 0.024(2) Uani 0.46 1 d P F 1
C71 C 0.6250(8) 0.1624(7) 0.0581(4) 0.039(3) Uani 0.54 1 d P F 2
C72 C 0.6409(9) -0.0677(6) 0.0938(4) 0.030(3) Uani 0.46 1 d P F 1
C73 C 0.7586(9) 0.1980(8) 0.4209(5) 0.049(4) Uiso 0.63 1 d P D 1
H151 H 0.7691 0.1499 0.4257 0.073 Uiso 0.63 1 calc PR D 1
H152 H 0.8109 0.2232 0.4324 0.073 Uiso 0.63 1 calc PR D 1
H153 H 0.7455 0.2069 0.3877 0.073 Uiso 0.63 1 calc PR D 1
C74 C 0.499(2) 0.2373(15) 0.0301(9) 0.045(6) Uani 0.46 1 d P F 1
C75 C 0.3865(8) -0.0065(6) 0.0585(4) 0.034(3) Uani 0.54 1 d P E 2
C76 C 0.4717(8) 0.1478(6) 0.1246(4) 0.025(3) Uani 0.46 1 d P F 1
H27 H 0.4533 0.1906 0.1345 0.030 Uiso 0.46 1 calc PR F 1
C77 C 0.4444(8) 0.0427(6) 0.0845(4) 0.035(3) Uani 0.54 1 d P E 2
C78 C 0.4756(8) 0.1340(6) 0.0771(4) 0.026(3) Uani 0.46 1 d P F 1
C79 C 0.4484(8) 0.1854(6) 0.0411(4) 0.025(3) Uani 0.46 1 d P F 1
C80 C 1.2283(9) 0.0842(7) 0.2974(5) 0.031(3) Uiso 0.49 1 d P A 2
H88 H 1.2808 0.0746 0.2832 0.037 Uiso 0.49 1 calc PR A 2
C81 C 0.2584(14) -0.1502(12) 0.1369(7) 0.053(5) Uiso 0.49 1 d P A 2
H89 H 0.2042 -0.1448 0.1188 0.063 Uiso 0.49 1 calc PR A 2
C82 C 1.1586(13) 0.1191(8) 0.3684(6) 0.039(3) Uiso 0.49 1 d P A 2
H90 H 1.1619 0.1320 0.4001 0.046 Uiso 0.49 1 calc PR A 2
C83 C 0.4335(13) -0.2708(10) 0.1440(8) 0.046(5) Uiso 0.49 1 d P A 2
H91 H 0.4957 -0.2597 0.1428 0.069 Uiso 0.49 1 calc PR A 2
H92 H 0.4105 -0.2889 0.1140 0.069 Uiso 0.49 1 calc PR A 2
H93 H 0.4272 -0.3044 0.1684 0.069 Uiso 0.49 1 calc PR A 2
C84 C 0.3644(10) 0.1795(7) 0.0173(4) 0.035(3) Uani 0.46 1 d P F 1
C85 C 1.0019(13) 0.1271(10) 0.3691(7) 0.056(5) Uiso 0.49 1 d P A 2
H94 H 1.0210 0.1444 0.4000 0.083 Uiso 0.49 1 calc PR A 2
H95 H 0.9688 0.0855 0.3722 0.083 Uiso 0.49 1 calc PR A 2
H96 H 0.9644 0.1604 0.3523 0.083 Uiso 0.49 1 calc PR A 2
C86 C 0.5135(12) -0.1612(7) 0.0635(5) 0.041(4) Uani 0.46 1 d P F 1
H28 H 0.4704 -0.1936 0.0537 0.049 Uiso 0.46 1 calc PR F 1
C87 C 0.3648(11) -0.1189(7) 0.0285(5) 0.055(4) Uani 0.54 1 d P E 2
H29 H 0.3834 -0.1638 0.0244 0.066 Uiso 0.54 1 calc PR E 2
C88 C 0.3065(14) -0.2031(11) 0.1291(7) 0.049(6) Uiso 0.49 1 d P A 2
H97 H 0.2849 -0.2343 0.1061 0.059 Uiso 0.49 1 calc PR A 2
C89 C 0.5988(12) -0.1815(7) 0.0718(5) 0.048(4) Uani 0.46 1 d P F 1
H30 H 0.6148 -0.2271 0.0678 0.058 Uiso 0.46 1 calc PR F 1
C90 C 0.3406(10) 0.2276(7) -0.0163(4) 0.035(3) Uani 0.46 1 d P F 1
H31 H 0.2848 0.2245 -0.0331 0.042 Uiso 0.46 1 calc PR F 1
C91 C 0.5617(8) 0.1260(6) 0.0846(4) 0.033(3) Uani 0.54 1 d P F 2
C92 C 0.2572(10) -0.0351(8) 0.0111(5) 0.056(4) Uani 0.54 1 d P E 2
H32 H 0.2022 -0.0226 -0.0041 0.067 Uiso 0.54 1 calc PR E 2
C93 C 0.3042(10) 0.1228(8) 0.0265(5) 0.037(3) Uani 0.46 1 d P F 1
H33 H 0.2495 0.1276 0.0066 0.056 Uiso 0.46 1 calc PR F 1
H34 H 0.2914 0.1236 0.0592 0.056 Uiso 0.46 1 calc PR F 1
H35 H 0.3322 0.0801 0.0196 0.056 Uiso 0.46 1 calc PR F 1
C94 C 0.2836(11) -0.0975(8) 0.0068(5) 0.053(4) Uani 0.54 1 d P . 2
H36 H 0.2477 -0.1285 -0.0111 0.063 Uiso 0.54 1 calc PR . 2
C95 C 0.7449(12) 0.2292(10) 0.0073(5) 0.068(5) Uani 0.54 1 d P F 2
H37 H 0.7851 0.2521 -0.0105 0.082 Uiso 0.54 1 calc PR F 2
C96 C 0.6606(11) -0.1344(8) 0.0861(5) 0.045(4) Uani 0.46 1 d P F 1
H38 H 0.7200 -0.1482 0.0910 0.054 Uiso 0.46 1 calc PR F 1
C97 C 0.3059(9) 0.0140(7) 0.0369(4) 0.041(3) Uani 0.54 1 d P E 2
C98 C 0.7309(10) 0.0656(8) 0.0746(7) 0.067(5) Uani 0.54 1 d P G 2
H39 H 0.6892 0.0542 0.0974 0.100 Uiso 0.54 1 calc PR G 2
H40 H 0.7902 0.0681 0.0902 0.100 Uiso 0.54 1 calc PR G 2
H41 H 0.7291 0.0311 0.0504 0.100 Uiso 0.54 1 calc PR G 2
C99 C 0.4753(12) 0.2850(7) -0.0026(5) 0.044(4) Uani 0.46 1 d P F 1
H42 H 0.5136 0.3209 -0.0087 0.052 Uiso 0.46 1 calc PR F 1
C100 C 0.7090(10) -0.0182(8) 0.1099(5) 0.043(4) Uani 0.46 1 d P F 1
H43 H 0.7125 -0.0153 0.1439 0.065 Uiso 0.46 1 calc PR F 1
H44 H 0.6938 0.0259 0.0965 0.065 Uiso 0.46 1 calc PR F 1
H45 H 0.7658 -0.0324 0.1000 0.065 Uiso 0.46 1 calc PR F 1
C101 C 0.6654(11) 0.2572(9) 0.0141(5) 0.059(4) Uani 0.54 1 d P F 2
H46 H 0.6509 0.2995 0.0004 0.070 Uiso 0.54 1 calc PR F 2
C102 C 0.7665(10) 0.1666(9) 0.0267(6) 0.063(4) Uani 0.54 1 d P . 2
H47 H 0.8217 0.1470 0.0222 0.075 Uiso 0.54 1 calc PR . 2
C103 C 0.7069(9) 0.1319(8) 0.0531(5) 0.048(3) Uani 0.54 1 d P . 2
C104 C 0.2782(12) 0.0841(9) 0.0382(7) 0.066(5) Uani 0.54 1 d P E 2
H48 H 0.2824 0.0998 0.0705 0.100 Uiso 0.54 1 calc PR E 2
H49 H 0.2175 0.0879 0.0249 0.100 Uiso 0.54 1 calc PR E 2
H50 H 0.3163 0.1115 0.0201 0.100 Uiso 0.54 1 calc PR E 2
C105 C 0.5178(16) 0.2540(13) 0.0438(8) 0.045(5) Uani 0.54 1 d P F 2
H51 H 0.5049 0.2869 0.0190 0.068 Uiso 0.54 1 calc PR F 2
H52 H 0.5157 0.2760 0.0741 0.068 Uiso 0.54 1 calc PR F 2
H53 H 0.4743 0.2179 0.0409 0.068 Uiso 0.54 1 calc PR F 2
C106 C 0.4870(12) -0.0939(8) 0.0690(6) 0.023(4) Uiso 0.46 1 d P F 1
C107 C 0.6054(12) 0.2259(9) 0.0400(6) 0.041(4) Uani 0.54 1 d P F 2
C108 C 1.1346(15) 0.1386(13) 0.3754(8) 0.076(7) Uiso 0.51 1 d P B 1
H98 H 1.1338 0.1587 0.4052 0.091 Uiso 0.51 1 calc PR B 1
C109 C 0.8026(8) -0.1572(7) 0.2399(5) 0.028(3) Uiso 0.49 1 d P A 2
H99 H 0.8125 -0.2043 0.2409 0.034 Uiso 0.49 1 calc PR A 2
C110 C 0.3928(13) -0.0715(9) 0.0574(7) 0.038(5) Uiso 0.46 1 d P F 1
H54 H 0.3703 -0.0511 0.0850 0.056 Uiso 0.46 1 calc PR F 1
H55 H 0.3566 -0.1103 0.0477 0.056 Uiso 0.46 1 calc PR F 1
H56 H 0.3907 -0.0384 0.0322 0.056 Uiso 0.46 1 calc PR F 1
C111 C 1.1449(10) 0.0590(8) 0.2386(7) 0.039(4) Uiso 0.51 1 d P B 1
H100 H 1.1209 0.0134 0.2368 0.058 Uiso 0.51 1 calc PR B 1
H101 H 1.2062 0.0581 0.2311 0.058 Uiso 0.51 1 calc PR B 1
H102 H 1.1109 0.0878 0.2163 0.058 Uiso 0.51 1 calc PR B 1
C112 C 1.2212(11) 0.0945(9) 0.3169(8) 0.050(4) Uiso 0.51 1 d P B 1
H103 H 1.2772 0.0836 0.3071 0.060 Uiso 0.51 1 calc PR B 1
C113 C 0.8631(9) -0.1095(7) 0.2400(6) 0.030(3) Uiso 0.49 1 d P A 2
H104 H 0.9247 -0.1160 0.2412 0.036 Uiso 0.49 1 calc PR A 2
C114 C 1.1398(9) 0.0864(7) 0.2876(6) 0.031(3) Uiso 0.51 1 d P B 1
N5 N 0.7207(7) -0.1243(6) 0.2380(5) 0.022(3) Uiso 0.49 1 d P A 2
C115 C 1.0608(10) 0.1049(8) 0.3055(6) 0.032(4) Uiso 0.51 1 d P B 1
C116 C 1.2081(18) 0.1196(11) 0.3605(8) 0.070(5) Uiso 0.51 1 d P B 1
H105 H 1.2586 0.1232 0.3818 0.084 Uiso 0.51 1 calc PR B 1
C117 C 0.9744(13) 0.1467(11) 0.3677(7) 0.059(5) Uiso 0.51 1 d P B 1
H106 H 0.9478 0.1853 0.3509 0.089 Uiso 0.51 1 calc PR B 1
H107 H 0.9849 0.1578 0.4008 0.089 Uiso 0.51 1 calc PR B 1
H108 H 0.9346 0.1082 0.3641 0.089 Uiso 0.51 1 calc PR B 1
C118 C 1.0591(12) 0.1297(9) 0.3486(6) 0.046(4) Uiso 0.51 1 d P B 1
N6 N 0.8193(8) -0.0482(6) 0.2381(5) 0.020(4) Uiso 0.49 1 d P A 2
C119 C 0.5153(14) 0.2019(9) 0.4643(6) 0.015(5) Uiso 0.37 1 d P D 2
C120 C 0.5943(17) 0.2916(12) 0.5021(8) 0.039(6) Uiso 0.37 1 d P D 2
H154 H 0.5955 0.3271 0.5241 0.046 Uiso 0.37 1 calc PR D 2
C121 C 0.6669(15) 0.2822(11) 0.4766(7) 0.037(5) Uiso 0.37 1 d P D 2
H155 H 0.7172 0.3101 0.4810 0.045 Uiso 0.37 1 calc PR D 2
C122 C 0.5221(17) 0.2522(11) 0.4967(8) 0.033(7) Uiso 0.37 1 d P D 2
H156 H 0.4752 0.2597 0.5157 0.039 Uiso 0.37 1 calc PR D 2
C123 C 0.7424(13) 0.2180(10) 0.4122(7) 0.033(4) Uiso 0.37 1 d P D 2
H157 H 0.7960 0.2358 0.4286 0.050 Uiso 0.37 1 calc PR D 2
H158 H 0.7307 0.2417 0.3826 0.050 Uiso 0.37 1 calc PR D 2
H159 H 0.7499 0.1700 0.4062 0.050 Uiso 0.37 1 calc PR D 2
C124 C 0.5822(15) 0.1885(10) 0.4384(7) 0.021(5) Uiso 0.37 1 d P D 2
C125 C 0.6625(15) 0.2284(11) 0.4432(7) 0.029(6) Uiso 0.37 1 d P D 2
C126 C 0.4419(11) 0.1771(8) 0.4534(6) 0.053(5) Uiso 0.63 1 d P D 1
H160 H 0.4169 0.1922 0.4228 0.079 Uiso 0.63 1 calc PR D 1
H161 H 0.4038 0.1912 0.4773 0.079 Uiso 0.63 1 calc PR D 1
H162 H 0.4466 0.1280 0.4535 0.079 Uiso 0.63 1 calc PR D 1
C127 C 0.4528(16) -0.2562(13) 0.1413(10) 0.070(7) Uiso 0.51 1 d P B 1
H109 H 0.4284 -0.3009 0.1460 0.105 Uiso 0.51 1 calc PR B 1
H110 H 0.5083 -0.2514 0.1604 0.105 Uiso 0.51 1 calc PR B 1
H111 H 0.4631 -0.2505 0.1085 0.105 Uiso 0.51 1 calc PR B 1
C128 C 0.4099(11) -0.1548(10) 0.1947(6) 0.030(5) Uiso 0.51 1 d P B 1
C129 C 0.3838(12) -0.1993(10) 0.1562(6) 0.034(5) Uiso 0.51 1 d P B 1
C130 C 0.3625(10) -0.0991(9) 0.2055(6) 0.029(4) Uiso 0.51 1 d P B 1
C131 C 0.3909(15) -0.0599(11) 0.2483(8) 0.050(6) Uiso 0.51 1 d P B 1
H112 H 0.3886 -0.0887 0.2756 0.075 Uiso 0.51 1 calc PR B 1
H113 H 0.3517 -0.0215 0.2509 0.075 Uiso 0.51 1 calc PR B 1
H114 H 0.4510 -0.0439 0.2463 0.075 Uiso 0.51 1 calc PR B 1
C132 C 0.9423(11) 0.1402(9) 0.2464(6) 0.026(5) Uiso 0.49 1 d P A 2
H115 H 0.9698 0.1829 0.2479 0.031 Uiso 0.49 1 calc PR A 2
C133 C 0.9437(10) 0.0234(8) 0.2657(6) 0.019(4) Uiso 0.49 1 d P A 2
H116 H 0.9712 -0.0141 0.2811 0.023 Uiso 0.49 1 calc PR A 2
C134 C 0.9838(12) 0.0846(9) 0.2676(7) 0.030(5) Uiso 0.49 1 d P A 2
C135 C 0.5589(16) -0.2458(13) 0.2791(9) 0.041(9) Uiso 0.51 1 d P A 2
C136 C 0.2574(10) -0.1261(9) 0.1403(6) 0.037(4) Uiso 0.51 1 d P B 1
H117 H 0.2036 -0.1166 0.1227 0.044 Uiso 0.51 1 calc PR B 1
C137 C 0.3078(13) -0.1818(11) 0.1296(7) 0.048(5) Uiso 0.51 1 d P B 1
H118 H 0.2893 -0.2084 0.1033 0.058 Uiso 0.51 1 calc PR B 1
C138 C 0.6382(12) -0.2093(10) 0.2742(7) 0.031(6) Uiso 0.49 1 d P A 2
H119 H 0.6894 -0.2198 0.2936 0.038 Uiso 0.49 1 calc PR A 2
C139 C 0.6409(9) -0.1588(7) 0.2416(6) 0.022(4) Uiso 0.49 1 d P A 2
C140 C 0.2876(10) -0.0845(9) 0.1775(6) 0.034(4) Uiso 0.51 1 d P B 1
H120 H 0.2554 -0.0452 0.1835 0.040 Uiso 0.51 1 calc PR B 1
C141 C 0.5604(18) -0.4180(14) 0.3729(10) 0.045(9) Uiso 0.49 1 d P A 2
H121 H 0.5561 -0.4576 0.3909 0.054 Uiso 0.49 1 calc PR A 2
C142 C 0.5115(14) -0.3657(12) 0.3822(7) 0.036(6) Uiso 0.49 1 d P A 2
H122 H 0.4769 -0.3670 0.4081 0.043 Uiso 0.49 1 calc PR A 2
C143 C 0.6080(19) -0.3606(16) 0.3072(10) 0.040(10) Uiso 0.49 1 d P A 2
C144 C 0.6613(13) -0.3675(10) 0.2660(7) 0.045(5) Uiso 0.49 1 d P A 2
H123 H 0.6245 -0.3573 0.2375 0.068 Uiso 0.49 1 calc PR A 2
H124 H 0.6833 -0.4136 0.2644 0.068 Uiso 0.49 1 calc PR A 2
H125 H 0.7108 -0.3363 0.2692 0.068 Uiso 0.49 1 calc PR A 2
C145 C 0.6159(15) -0.4175(10) 0.3391(7) 0.027(6) Uiso 0.49 1 d P A 2
H126 H 0.6578 -0.4521 0.3362 0.032 Uiso 0.49 1 calc PR A 2
C146 C 0.5108(15) -0.3106(12) 0.3549(8) 0.035(7) Uiso 0.49 1 d P A 2
C147 C 0.5677(15) -0.3098(12) 0.3146(8) 0.032(8) Uiso 0.49 1 d P A 2
C148 C 0.452(2) -0.2508(14) 0.3624(11) 0.055(10) Uiso 0.49 1 d P A 2
H127 H 0.3978 -0.2551 0.3425 0.082 Uiso 0.49 1 calc PR A 2
H128 H 0.4826 -0.2095 0.3545 0.082 Uiso 0.49 1 calc PR A 2
H129 H 0.4391 -0.2492 0.3950 0.082 Uiso 0.49 1 calc PR A 2
C149 C 0.9411(11) 0.0310(9) 0.2753(6) 0.032(5) Uiso 0.51 1 d P B 1
H130 H 0.9697 -0.0044 0.2925 0.038 Uiso 0.51 1 calc PR B 1
C150 C 0.9780(10) 0.0931(8) 0.2762(6) 0.024(4) Uiso 0.51 1 d P B 1
C151 C 0.9326(11) 0.1475(9) 0.2545(6) 0.029(5) Uiso 0.51 1 d P B 1
H131 H 0.9561 0.1915 0.2579 0.035 Uiso 0.51 1 calc PR B 1
C152 C 0.8563(14) 0.1376(11) 0.2292(8) 0.029(7) Uiso 0.51 1 d P B 1
C153 C 0.8189(16) 0.0733(13) 0.2255(8) 0.031(8) Uiso 0.51 1 d P B 1
H132 H 0.7653 0.0658 0.2073 0.037 Uiso 0.51 1 calc PR B 1
C154 C 0.8641(12) 0.0191(9) 0.2500(7) 0.029(5) Uiso 0.51 1 d P B 1
C155 C 0.7016(12) 0.2779(8) 0.2010(6) 0.028(4) Uiso 0.49 1 d P A 2
H163 H 0.6581 0.3016 0.2161 0.033 Uiso 0.49 1 calc PR A 2
C156 C 0.7201(10) 0.2931(7) 0.1548(5) 0.024(3) Uiso 0.49 1 d P A 2
H133 H 0.6895 0.3291 0.1391 0.029 Uiso 0.49 1 calc PR A 2
C157 C 0.7814(10) 0.2574(7) 0.1312(5) 0.024(4) Uiso 0.49 1 d P A 2
H134 H 0.7920 0.2694 0.1003 0.029 Uiso 0.49 1 calc PR A 2
C158 C 0.8268(13) 0.2041(10) 0.1531(7) 0.036(6) Uiso 0.49 1 d P A 2
C159 C 0.8128(11) 0.1891(8) 0.1985(6) 0.022(5) Uiso 0.49 1 d P A 2
C160 C 0.7532(13) 0.2237(9) 0.2243(6) 0.027(5) Uiso 0.49 1 d P A 2
C161 C 0.5680(12) -0.2487(9) 0.2855(6) 0.015(5) Uiso 0.51 1 d P B 1
C162 C 0.6426(10) -0.2113(8) 0.2845(6) 0.020(4) Uiso 0.51 1 d P B 1
H136 H 0.6924 -0.2217 0.3051 0.024 Uiso 0.51 1 calc PR B 1
C163 C 0.6460(9) -0.1595(7) 0.2543(5) 0.019(4) Uiso 0.51 1 d P B 1
C164 C 0.5738(10) -0.1403(8) 0.2240(6) 0.024(4) Uiso 0.51 1 d P B 1
H137 H 0.5779 -0.1041 0.2029 0.029 Uiso 0.51 1 calc PR B 1
C165 C 0.4944(15) -0.1770(12) 0.2262(8) 0.033(8) Uiso 0.51 1 d P B 1
C166 C 0.4888(17) -0.2261(12) 0.2570(8) 0.038(8) Uiso 0.51 1 d P B 1
H138 H 0.4339 -0.2467 0.2606 0.046 Uiso 0.51 1 calc PR B 1
C167 C 0.8809(12) 0.1667(10) 0.1259(7) 0.040(5) Uiso 0.49 1 d P A 2
H139 H 0.8814 0.1874 0.0951 0.060 Uiso 0.49 1 calc PR A 2
H140 H 0.8586 0.1207 0.1227 0.060 Uiso 0.49 1 calc PR A 2
H141 H 0.9406 0.1660 0.1410 0.060 Uiso 0.49 1 calc PR A 2
C168 C 0.7387(18) 0.2059(15) 0.2775(9) 0.052(8) Uiso 0.49 1 d P A 2
H142 H 0.7139 0.1607 0.2791 0.079 Uiso 0.49 1 calc PR A 2
H143 H 0.6983 0.2385 0.2895 0.079 Uiso 0.49 1 calc PR A 2
H144 H 0.7950 0.2076 0.2961 0.079 Uiso 0.49 1 calc PR A 2
C169 C 0.7290(13) -0.1262(13) 0.1262(9) 0.097(8) Uiso 0.48 1 d PD H 3
H164 H 0.7484 -0.1620 0.1479 0.145 Uiso 0.48 1 calc PR H 3
H165 H 0.6806 -0.1426 0.1049 0.145 Uiso 0.48 1 calc PR H 3
H166 H 0.7092 -0.0877 0.1436 0.145 Uiso 0.48 1 calc PR H 3
C170 C 0.8066(13) -0.1045(14) 0.0979(8) 0.214(11) Uiso 0.48 1 d PD H 3
H167 H 0.7848 -0.0739 0.0725 0.257 Uiso 0.48 1 calc PR H 3
H168 H 0.8320 -0.1445 0.0837 0.257 Uiso 0.48 1 calc PR H 3
C171 C 0.8789(13) -0.0681(13) 0.1302(8) 0.222(11) Uiso 0.48 1 d PD H 3
H169 H 0.8535 -0.0287 0.1450 0.266 Uiso 0.48 1 calc PR H 3
H170 H 0.9026 -0.0990 0.1549 0.266 Uiso 0.48 1 calc PR H 3
C172 C 0.9531(11) -0.0455(11) 0.1004(7) 0.073(5) Uiso 0.48 1 d PD H 3
H171 H 0.9297 -0.0141 0.0759 0.088 Uiso 0.48 1 calc PR H 3
H172 H 0.9783 -0.0848 0.0854 0.088 Uiso 0.48 1 calc PR H 3
C173 C 1.0254(13) -0.0098(12) 0.1331(7) 0.084(6) Uiso 0.48 1 d PD H 3
H173 H 0.9984 0.0248 0.1520 0.101 Uiso 0.48 1 calc PR H 3
H174 H 1.0555 -0.0429 0.1544 0.101 Uiso 0.48 1 calc PR H 3
C174 C 1.0919(15) 0.0231(15) 0.1025(11) 0.102(9) Uiso 0.48 1 d PD H 3
H175 H 1.1231 -0.0119 0.0866 0.153 Uiso 0.48 1 calc PR H 3
H176 H 1.1341 0.0497 0.1221 0.153 Uiso 0.48 1 calc PR H 3
H177 H 1.0607 0.0524 0.0794 0.153 Uiso 0.48 1 calc PR H 3
C175 C 0.9728(16) -0.0313(15) 0.1374(8) 0.124(10) Uiso 0.34 1 d PD I 4
H178 H 0.9702 0.0073 0.1588 0.149 Uiso 0.34 1 calc PR I 4
H179 H 1.0184 -0.0629 0.1503 0.149 Uiso 0.34 1 calc PR I 4
C176 C 0.993(2) -0.0073(15) 0.0881(10) 0.22(2) Uiso 0.34 1 d PD I 4
H180 H 0.9795 -0.0444 0.0658 0.262 Uiso 0.34 1 calc PR I 4
H181 H 0.9533 0.0305 0.0788 0.262 Uiso 0.34 1 calc PR I 4
C177 C 0.988(3) -0.0680(17) 0.0541(10) 0.049(10) Uiso 0.18 1 d PD J 5
H182 H 1.0217 -0.1062 0.0684 0.059 Uiso 0.18 1 calc PR J 5
H183 H 0.9263 -0.0823 0.0476 0.059 Uiso 0.18 1 calc PR J 5
C178 C 1.026(4) -0.047(3) 0.0085(12) 0.072(16) Uiso 0.18 1 d PD J 5
H184 H 0.9825 -0.0216 -0.0108 0.108 Uiso 0.18 1 calc PR J 5
H185 H 1.0427 -0.0874 -0.0083 0.108 Uiso 0.18 1 calc PR J 5
H186 H 1.0785 -0.0192 0.0156 0.108 Uiso 0.18 1 calc PR J 5
C179 C 1.087(3) 0.015(4) 0.0847(17) 0.28(6) Uiso 0.34 1 d PD I 4
H187 H 1.1241 -0.0015 0.1121 0.340 Uiso 0.34 1 calc PR I 4
H188 H 1.0899 0.0647 0.0847 0.340 Uiso 0.34 1 calc PR I 4
C180 C 1.123(4) -0.013(4) 0.039(2) 0.24(4) Uiso 0.34 1 d PD I 4
H189 H 1.1432 0.0250 0.0210 0.367 Uiso 0.34 1 calc PR I 4
H190 H 1.0770 -0.0371 0.0212 0.367 Uiso 0.34 1 calc PR I 4
H191 H 1.1728 -0.0427 0.0476 0.367 Uiso 0.34 1 calc PR I 4
C181 C 0.8066(13) -0.1045(14) 0.0979(8) 0.214(11) Uiso 0.34 1 d P I 4
H192 H 0.7510 -0.0802 0.0985 0.321 Uiso 0.34 1 calc PR I 4
H193 H 0.7992 -0.1505 0.1089 0.321 Uiso 0.34 1 calc PR I 4
H194 H 0.8242 -0.1055 0.0660 0.321 Uiso 0.34 1 calc PR I 4
C182 C 0.8789(13) -0.0681(13) 0.1302(8) 0.222(11) Uiso 0.34 1 d PD I 4
H195 H 0.8871 -0.1021 0.1551 0.266 Uiso 0.34 1 calc PR I 4
H196 H 0.8423 -0.0332 0.1434 0.266 Uiso 0.34 1 calc PR I 4
C183 C 0.8066(13) -0.1045(14) 0.0979(8) 0.214(11) Uiso 0.18 1 d P J 5
H197 H 0.8171 -0.1530 0.0987 0.321 Uiso 0.18 1 calc PR J 5
H198 H 0.8084 -0.0882 0.0659 0.321 Uiso 0.18 1 calc PR J 5
H199 H 0.7488 -0.0950 0.1087 0.321 Uiso 0.18 1 calc PR J 5
C184 C 0.8789(13) -0.0681(13) 0.1302(8) 0.222(11) Uiso 0.18 1 d P J 5
H200 H 0.8871 -0.1021 0.1551 0.266 Uiso 0.18 1 calc PR J 5
H201 H 0.8423 -0.0332 0.1434 0.266 Uiso 0.18 1 calc PR J 5
C185 C 0.9728(16) -0.0313(15) 0.1374(8) 0.124(10) Uiso 0.18 1 d PD J 5
H202 H 0.9702 0.0073 0.1588 0.149 Uiso 0.18 1 calc PR J 5
H203 H 1.0184 -0.0629 0.1503 0.149 Uiso 0.18 1 calc PR J 5
C186 C 0.993(2) -0.0073(15) 0.0881(10) 0.22(2) Uiso 0.18 1 d PD J 5
H204 H 0.9497 0.0272 0.0769 0.262 Uiso 0.18 1 calc PR J 5
H205 H 1.0520 0.0129 0.0895 0.262 Uiso 0.18 1 calc PR J 5
C187 C 0.724(3) 0.1281(14) 0.5753(13) 0.067(11) Uiso 0.32 1 d PD K 2
H206 H 0.7734 0.1570 0.5853 0.101 Uiso 0.32 1 calc PR K 2
H207 H 0.7029 0.1052 0.6023 0.101 Uiso 0.32 1 calc PR K 2
H208 H 0.6763 0.1555 0.5603 0.101 Uiso 0.32 1 calc PR K 2
C188 C 0.730(3) 0.1294(18) 0.5620(15) 0.091(12) Uiso 0.40 1 d P L 1
H209 H 0.6869 0.1544 0.5418 0.136 Uiso 0.40 1 calc PR L 1
H210 H 0.7722 0.1608 0.5775 0.136 Uiso 0.40 1 calc PR L 1
H211 H 0.7002 0.1047 0.5854 0.136 Uiso 0.40 1 calc PR L 1
C189 C 0.7763(10) 0.0823(6) 0.5340(5) 0.032(4) Uiso 0.40 1 d PG L 1
C190 C 0.7459(10) 0.0167(7) 0.5303(6) 0.060(6) Uiso 0.40 1 d PG L 1
H220 H 0.6969 0.0033 0.5463 0.072 Uiso 0.40 1 calc PR L 1
C191 C 0.7871(13) -0.0294(6) 0.5033(7) 0.060(6) Uiso 0.40 1 d PG L 1
H221 H 0.7663 -0.0743 0.5008 0.072 Uiso 0.40 1 calc PR L 1
C192 C 0.8589(13) -0.0099(8) 0.4800(7) 0.077(7) Uiso 0.40 1 d PG L 1
H222 H 0.8871 -0.0414 0.4615 0.092 Uiso 0.40 1 calc PR L 1
C193 C 0.8893(13) 0.0557(9) 0.4836(7) 0.100(10) Uiso 0.40 1 d PG L 1
H223 H 0.9383 0.0691 0.4676 0.120 Uiso 0.40 1 calc PR L 1
C194 C 0.8481(12) 0.1019(7) 0.5106(7) 0.076(8) Uiso 0.40 1 d PG L 1
H224 H 0.8689 0.1467 0.5131 0.091 Uiso 0.40 1 calc PR L 1
C195 C 0.934(3) 0.012(4) 0.475(2) 0.20(3) Uiso 0.28 1 d PG M 3
H225 H 0.9846 0.0033 0.4588 0.234 Uiso 0.28 1 calc PR M 3
C196 C 0.904(5) 0.077(4) 0.480(3) 0.44(12) Uiso 0.28 1 d PG M 3
H226 H 0.9330 0.1130 0.4661 0.522 Uiso 0.28 1 calc PR M 3
C197 C 0.830(5) 0.089(2) 0.503(2) 0.27(6) Uiso 0.28 1 d PGD M 3
H227 H 0.8091 0.1334 0.5064 0.318 Uiso 0.28 1 calc PR M 3
C198 C 0.787(3) 0.036(2) 0.5230(17) 0.13(2) Uiso 0.28 1 d PGD M 3
C199 C 0.818(4) -0.029(2) 0.519(2) 0.27(6) Uiso 0.28 1 d PGD M 3
H228 H 0.7884 -0.0657 0.5321 0.329 Uiso 0.28 1 calc PR M 3
C200 C 0.891(5) -0.042(3) 0.495(3) 0.41(10) Uiso 0.28 1 d PG M 3
H229 H 0.9123 -0.0861 0.4918 0.494 Uiso 0.28 1 calc PR M 3
C201 C 0.7490(16) 0.0826(8) 0.5451(8) 0.059(7) Uiso 0.32 1 d PGD K 2
C202 C 0.8160(16) 0.0974(8) 0.5170(8) 0.068(8) Uiso 0.32 1 d PGD K 2
H230 H 0.8389 0.1417 0.5163 0.081 Uiso 0.32 1 calc PR K 2
C203 C 0.8496(16) 0.0475(11) 0.4899(8) 0.098(12) Uiso 0.32 1 d PG K 2
H231 H 0.8954 0.0577 0.4707 0.117 Uiso 0.32 1 calc PR K 2
C204 C 0.8161(16) -0.0173(9) 0.4908(8) 0.066(8) Uiso 0.32 1 d PG K 2
H232 H 0.8390 -0.0514 0.4723 0.080 Uiso 0.32 1 calc PR K 2
C205 C 0.7491(16) -0.0321(8) 0.5189(8) 0.066(8) Uiso 0.32 1 d PG K 2
H233 H 0.7262 -0.0764 0.5195 0.079 Uiso 0.32 1 calc PR K 2
C206 C 0.7156(15) 0.0178(10) 0.5460(8) 0.089(11) Uiso 0.32 1 d PGD K 2
H234 H 0.6698 0.0077 0.5652 0.107 Uiso 0.32 1 calc PR K 2
C207 C 0.734(4) 0.049(3) 0.556(2) 0.17(3) Uiso 0.28 1 d PD M 3
H217 H 0.6791 0.0237 0.5501 0.253 Uiso 0.28 1 calc PR M 3
H218 H 0.7208 0.0970 0.5565 0.253 Uiso 0.28 1 calc PR M 3
H219 H 0.7622 0.0356 0.5865 0.253 Uiso 0.28 1 calc PR M 3
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
Pd1 C1 2.013(6) . ?
Pd1 C5 2.020(5) . ?
N1 C5 1.382(7) . ?
N1 C14 1.399(7) . ?
N1 C2 1.435(7) . ?
C1 N4 1.360(12) . ?
C1 N6 1.371(14) . ?
C1 N3 1.386(13) . ?
C1 N5 1.387(13) . ?
C2 C6 1.372(8) . ?
C2 C11 1.391(8) . ?
C3 C45 1.354(12) . ?
C3 C76 1.359(13) . ?
C3 C69 1.372(13) . ?
C3 C60 1.393(13) . ?
C3 N2 1.448(7) . ?
N2 C5 1.352(7) . ?
N2 C18 1.398(7) . ?
C4 C16 1.387(9) . ?
C4 C11 1.388(8) . ?
C4 C124 1.50(2) . ?
C4 C25 1.510(13) . ?
C6 C8 1.386(8) . ?
C6 H1 0.9500 . ?
C7 C17 1.34(3) . ?
C7 N6 1.42(2) . ?
C7 C133 1.45(2) . ?
C8 C16 1.389(9) . ?
C8 C9 1.498(8) . ?
C9 C20 1.391(9) . ?
C9 C15 1.396(9) . ?
C10 C17 1.37(3) . ?
C10 C132 1.42(3) . ?
C10 C159 1.48(3) . ?
C11 H2 0.9500 . ?
N3 C55 1.398(17) . ?
N3 C154 1.44(2) . ?
C12 C22 1.34(3) . ?
C12 C161 1.43(3) . ?
C12 C30 1.55(3) . ?
C13 C135 1.22(3) . ?
C13 C19 1.46(3) . ?
C13 H57 0.9500 . ?
C14 C18 1.327(8) . ?
C14 H3 0.9500 . ?
C15 C36 1.390(10) . ?
C15 C42 1.505(11) . ?
C16 H4 0.9500 . ?
C17 H58 0.9500 . ?
C18 H5 0.9500 . ?
C19 C41 1.32(3) . ?
C19 C28 1.44(3) . ?
C20 C61 1.397(10) . ?
C20 C43 1.510(10) . ?
N4 C65 1.374(15) . ?
N4 C163 1.437(17) . ?
C21 C77 1.318(14) . ?
C21 C78 1.331(14) . ?
C21 C91 1.454(13) . ?
C21 C70 1.493(13) . ?
C21 H215 0.9500 . ?
C21 H216 0.9500 . ?
C22 C49 1.40(3) . ?
C22 C33 1.49(3) . ?
C23 C40 1.40(2) . ?
C23 C26 1.45(2) . ?
C23 C152 1.51(3) . ?
C24 C44 1.37(2) . ?
C24 C25 1.407(19) . ?
C24 C126 1.57(2) . ?
C25 C37 1.35(2) . ?
C26 C31 1.43(2) . ?
C26 C58 1.61(3) . ?
C27 C28 1.40(3) . ?
C27 C59 1.42(3) . ?
C27 C64 1.58(3) . ?
C28 C57 1.41(3) . ?
C29 C35 1.38(4) . ?
C29 C49 1.41(3) . ?
C29 H59 0.9500 . ?
C30 C35 1.37(4) . ?
C30 C48 1.52(3) . ?
C31 C39 1.39(2) . ?
C31 H60 0.9500 . ?
C32 C80 1.396(19) . ?
C32 C34 1.42(2) . ?
C32 C68 1.49(2) . ?
C33 H61 0.9800 . ?
C33 H62 0.9800 . ?
C33 H63 0.9800 . ?
C34 C54 1.45(2) . ?
C34 C134 1.52(2) . ?
C35 H64 0.9500 . ?
C36 C62 1.373(11) . ?
C36 H6 0.9500 . ?
C37 C63 1.402(19) . ?
C37 C73 1.46(2) . ?
C38 C51 1.51(2) . ?
C38 H17 0.9800 . ?
C38 H18 0.9800 . ?
C38 H19 0.9800 . ?
C39 C50 1.36(3) . ?
C39 H65 0.9500 . ?
C40 C50 1.30(3) . ?
C40 C46 1.40(3) . ?
C41 C139 1.38(2) . ?
C41 H66 0.9500 . ?
C42 H7 0.9800 . ?
C42 H8 0.9800 . ?
C42 H9 0.9800 . ?
C43 H10 0.9800 . ?
C43 H11 0.9800 . ?
C43 H12 0.9800 . ?
C44 C52 1.35(2) . ?
C44 H145 0.9500 . ?
C45 C70 1.408(16) . ?
C45 H20 0.9500 . ?
C46 H67 0.9800 . ?
C46 H68 0.9800 . ?
C46 H69 0.9800 . ?
C47 C99 1.35(2) . ?
C47 C90 1.37(2) . ?
C47 H21 0.9500 . ?
C48 H70 0.9800 . ?
C48 H71 0.9800 . ?
C48 H72 0.9800 . ?
C49 H73 0.9500 . ?
C50 H74 0.9500 . ?
C51 C87 1.39(2) . ?
C51 C75 1.46(2) . ?
C52 C63 1.36(2) . ?
C52 H146 0.9500 . ?
C53 C74 1.55(3) . ?
C53 H22 0.9800 . ?
C53 H23 0.9800 . ?
C53 H24 0.9800 . ?
C54 C82 1.36(2) . ?
C54 C85 1.50(2) . ?
C55 C65 1.330(17) . ?
C55 H75 0.9500 . ?
C56 C119 1.42(3) . ?
C56 H147 0.9800 . ?
C56 H148 0.9800 . ?
C56 H149 0.9800 . ?
C57 C83 1.33(3) . ?
C57 C88 1.42(3) . ?
C58 H76 0.9800 . ?
C58 H77 0.9800 . ?
C58 H78 0.9800 . ?
C59 C81 1.35(3) . ?
C59 H79 0.9500 . ?
C60 C77 1.404(16) . ?
C60 H25 0.9500 . ?
C61 C62 1.378(12) . ?
C61 H13 0.9500 . ?
C62 H14 0.9500 . ?
C63 H150 0.9500 . ?
C64 H80 0.9800 . ?
C64 H81 0.9800 . ?
C64 H82 0.9800 . ?
C65 H83 0.9500 . ?
C66 C82 1.40(2) . ?
C66 C80 1.46(2) . ?
C66 H84 0.9500 . ?
C67 C106 1.39(2) . ?
C67 C72 1.416(18) . ?
C67 C70 1.485(16) . ?
C68 H85 0.9800 . ?
C68 H86 0.9800 . ?
C68 H87 0.9800 . ?
C69 C91 1.438(16) . ?
C69 H26 0.9500 . ?
C71 C107 1.39(2) . ?
C71 C103 1.412(19) . ?
C71 C91 1.474(16) . ?
C72 C96 1.38(2) . ?
C72 C100 1.48(2) . ?
C73 H151 0.9800 . ?
C73 H152 0.9800 . ?
C73 H153 0.9800 . ?
C74 C79 1.34(4) . ?
C74 C99 1.37(4) . ?
C75 C97 1.398(18) . ?
C75 C77 1.484(16) . ?
C76 C78 1.405(17) . ?
C76 H27 0.9500 . ?
C78 C79 1.493(16) . ?
C79 C84 1.413(18) . ?
C80 H88 0.9500 . ?
C81 C88 1.32(3) . ?
C81 H89 0.9500 . ?
C82 H90 0.9500 . ?
C83 H91 0.9800 . ?
C83 H92 0.9800 . ?
C83 H93 0.9800 . ?
C84 C90 1.392(18) . ?
C84 C93 1.49(2) . ?
C85 H94 0.9800 . ?
C85 H95 0.9800 . ?
C85 H96 0.9800 . ?
C86 C89 1.37(2) . ?
C86 C106 1.41(2) . ?
C86 H28 0.9500 . ?
C87 C94 1.41(2) . ?
C87 H29 0.9500 . ?
C88 H97 0.9500 . ?
C89 C96 1.37(2) . ?
C89 H30 0.9500 . ?
C90 H31 0.9500 . ?
C92 C94 1.32(2) . ?
C92 C97 1.408(19) . ?
C92 H32 0.9500 . ?
C93 H33 0.9800 . ?
C93 H34 0.9800 . ?
C93 H35 0.9800 . ?
C94 C102 1.81(2) 3_655 ?
C94 C103 1.876(19) 3_655 ?
C94 H36 0.9500 . ?
C95 C101 1.37(3) . ?
C95 C102 1.40(3) . ?
C95 H37 0.9500 . ?
C96 H38 0.9500 . ?
C97 C104 1.46(2) . ?
C98 C103 1.49(2) . ?
C98 H39 0.9800 . ?
C98 H40 0.9800 . ?
C98 H41 0.9800 . ?
C99 H42 0.9500 . ?
C100 H43 0.9800 . ?
C100 H44 0.9800 . ?
C100 H45 0.9800 . ?
C101 C107 1.38(2) . ?
C101 H46 0.9500 . ?
C102 C103 1.42(2) . ?
C102 C94 1.81(2) 3_655 ?
C102 H47 0.9500 . ?
C103 C94 1.876(19) 3_655 ?
C104 H48 0.9800 . ?
C104 H49 0.9800 . ?
C104 H50 0.9800 . ?
C105 C107 1.46(3) . ?
C105 H51 0.9800 . ?
C105 H52 0.9800 . ?
C105 H53 0.9800 . ?
C106 C110 1.52(2) . ?
C108 C116 1.29(3) . ?
C108 C118 1.35(3) . ?
C108 H98 0.9500 . ?
C109 C113 1.327(19) . ?
C109 N5 1.413(17) . ?
C109 H99 0.9500 . ?
C110 H54 0.9800 . ?
C110 H55 0.9800 . ?
C110 H56 0.9800 . ?
C111 C114 1.52(2) . ?
C111 H100 0.9800 . ?
C111 H101 0.9800 . ?
C111 H102 0.9800 . ?
C112 C116 1.38(3) . ?
C112 C114 1.46(2) . ?
C112 H103 0.9500 . ?
C113 N6 1.394(19) . ?
C113 H104 0.9500 . ?
C114 C115 1.40(2) . ?
N5 C139 1.413(18) . ?
C115 C118 1.34(2) . ?
C115 C150 1.48(2) . ?
C116 H105 0.9500 . ?
C117 C118 1.49(3) . ?
C117 H106 0.9800 . ?
C117 H107 0.9800 . ?
C117 H108 0.9800 . ?
C119 C124 1.34(3) . ?
C119 C122 1.37(3) . ?
C120 C122 1.35(3) . ?
C120 C121 1.40(3) . ?
C120 H154 0.9500 . ?
C121 C125 1.44(3) . ?
C121 H155 0.9500 . ?
C122 H156 0.9500 . ?
C123 C125 1.59(3) . ?
C123 H157 0.9800 . ?
C123 H158 0.9800 . ?
C123 H159 0.9800 . ?
C124 C125 1.46(3) . ?
C126 H160 0.9800 . ?
C126 H161 0.9800 . ?
C126 H162 0.9800 . ?
C127 C129 1.63(3) . ?
C127 H109 0.9800 . ?
C127 H110 0.9800 . ?
C127 H111 0.9800 . ?
C128 C130 1.38(3) . ?
C128 C129 1.45(3) . ?
C128 C165 1.58(3) . ?
C129 C137 1.39(3) . ?
C130 C140 1.38(2) . ?
C130 C131 1.49(3) . ?
C131 H112 0.9800 . ?
C131 H113 0.9800 . ?
C131 H114 0.9800 . ?
C132 C134 1.39(2) . ?
C132 H115 0.9500 . ?
C133 C134 1.36(2) . ?
C133 H116 0.9500 . ?
C135 C138 1.43(3) . ?
C135 C147 1.63(3) . ?
C136 C140 1.40(2) . ?
C136 C137 1.40(3) . ?
C136 H117 0.9500 . ?
C137 H118 0.9500 . ?
C138 C139 1.38(3) . ?
C138 H119 0.9500 . ?
C140 H120 0.9500 . ?
C141 C142 1.32(4) . ?
C141 C145 1.35(4) . ?
C141 H121 0.9500 . ?
C142 C146 1.35(3) . ?
C142 H122 0.9500 . ?
C143 C147 1.21(3) . ?
C143 C145 1.46(3) . ?
C143 C144 1.50(4) . ?
C144 H123 0.9800 . ?
C144 H124 0.9800 . ?
C144 H125 0.9800 . ?
C145 H126 0.9500 . ?
C146 C148 1.51(3) . ?
C146 C147 1.51(3) . ?
C148 H127 0.9800 . ?
C148 H128 0.9800 . ?
C148 H129 0.9800 . ?
C149 C154 1.36(3) . ?
C149 C150 1.36(2) . ?
C149 H130 0.9500 . ?
C150 C151 1.41(2) . ?
C151 C152 1.34(3) . ?
C151 H131 0.9500 . ?
C152 C153 1.40(3) . ?
C153 C154 1.44(3) . ?
C153 H132 0.9500 . ?
C155 C156 1.42(2) . ?
C155 C160 1.47(2) . ?
C155 H163 0.9500 . ?
C156 C157 1.40(2) . ?
C156 H133 0.9500 . ?
C157 C158 1.39(2) . ?
C157 H134 0.9500 . ?
C158 C159 1.38(3) . ?
C158 C167 1.40(3) . ?
C159 C160 1.40(2) . ?
C160 C168 1.61(3) . ?
C161 C162 1.37(2) . ?
C161 C166 1.48(3) . ?
C162 C163 1.36(2) . ?
C162 H136 0.9500 . ?
C163 C164 1.40(2) . ?
C164 C165 1.43(3) . ?
C164 H137 0.9500 . ?
C165 C166 1.33(3) . ?
C166 H138 0.9500 . ?
C167 H139 0.9800 . ?
C167 H140 0.9800 . ?
C167 H141 0.9800 . ?
C168 H142 0.9800 . ?
C168 H143 0.9800 . ?
C168 H144 0.9800 . ?
C169 C170 1.557(17) . ?
C169 H164 0.9800 . ?
C169 H165 0.9800 . ?
C169 H166 0.9800 . ?
C170 C171 1.567(17) . ?
C170 H167 0.9900 . ?
C170 H168 0.9900 . ?
C171 C172 1.545(16) . ?
C171 H169 0.9900 . ?
C171 H170 0.9900 . ?
C172 C173 1.564(16) . ?
C172 H171 0.9900 . ?
C172 H172 0.9900 . ?
C173 C174 1.547(17) . ?
C173 H173 0.9900 . ?
C173 H174 0.9900 . ?
C174 H175 0.9800 . ?
C174 H176 0.9800 . ?
C174 H177 0.9800 . ?
C175 C176 1.554(18) . ?
C175 H178 0.9900 . ?
C175 H179 0.9900 . ?
C176 C179 1.52(2) . ?
C176 H180 0.9900 . ?
C176 H181 0.9900 . ?
C177 C178 1.54(2) . ?
C177 H182 0.9900 . ?
C177 H183 0.9900 . ?
C178 H184 0.9824 . ?
C178 H185 0.9823 . ?
C178 H186 0.9825 . ?
C179 C180 1.56(2) . ?
C179 H187 0.9900 . ?
C179 H188 0.9900 . ?
C180 H189 1.1227 . ?
C180 H190 1.1074 . ?
C180 H191 1.1125 . ?
C187 C201 1.337(13) . ?
C187 H206 0.9810 . ?
C187 H207 0.9809 . ?
C187 H208 0.9808 . ?
C188 C189 1.46(4) . ?
C188 H209 0.9824 . ?
C188 H210 0.9821 . ?
C188 H211 0.9822 . ?
C189 C190 1.3900 . ?
C189 C194 1.3900 . ?
C190 C191 1.3900 . ?
C190 H220 0.9500 . ?
C191 C192 1.3900 . ?
C191 H221 0.9500 . ?
C192 C193 1.3900 . ?
C192 H222 0.9500 . ?
C193 C194 1.3900 . ?
C193 H223 0.9500 . ?
C194 H224 0.9500 . ?
C195 C196 1.3900 . ?
C195 C200 1.3900 . ?
C195 H225 0.9500 . ?
C196 C197 1.3900 . ?
C196 H226 0.9500 . ?
C197 C198 1.3900 . ?
C197 H227 0.9500 . ?
C198 C207 1.335(15) . ?
C198 C199 1.3900 . ?
C199 C200 1.3900 . ?
C199 H228 0.9500 . ?
C200 H229 0.9500 . ?
C201 C202 1.3900 . ?
C201 C206 1.3900 . ?
C202 C203 1.3900 . ?
C202 H230 0.9500 . ?
C203 C204 1.3900 . ?
C203 H231 0.9500 . ?
C204 C205 1.3900 . ?
C204 H232 0.9500 . ?
C205 C206 1.3900 . ?
C205 H233 0.9500 . ?
C206 H234 0.9500 . ?
C207 H217 0.9998 . ?
C207 H218 1.0001 . ?
C207 H219 0.9998 . ?
