#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:31:56 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178517 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/21/4062109.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_4062109
loop_
_publ_author_name
'Portscheller, Janelle L.'
'Lilly, Sara E.'
'Malinakova, Helena C.'
_publ_section_title
;
  Ligand-Controlled Asymmetric Induction at a Transition Metal-Bonded
  α-Carbon in Ester and Amide Enolates.  Diastereoselective Formation of
  Oxapalladacycles Applied to the Synthesis of a Chiral Nonracemic
  2H-1-Benzopyran.
;
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_moiety         'C39 H40 O3 P2 Pd'
_chemical_formula_sum            'C39 H40 O3 P2 Pd'
_chemical_formula_weight         725.05
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 95.101(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.4777(5)
_cell_length_b                   14.8627(6)
_cell_length_c                   18.4151(8)
_cell_measurement_temperature    100(2)
_cell_volume                     3401.6(2)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.416
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4062109
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, 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
Pd1A Pd 0.046246(10) 0.671287(9) 0.486761(7) 0.01139(3) Uani 1 1 d . . .
P1A P 0.22336(4) 0.62499(3) 0.52058(3) 0.01292(9) Uani 1 1 d . . .
P2A P 0.00101(4) 0.67130(4) 0.60591(2) 0.01249(8) Uani 1 1 d . . .
C1A C 0.06812(14) 0.66906(17) 0.37546(9) 0.0135(3) Uani 1 1 d . . .
H1A H 0.1182 0.6188 0.3657 0.016 Uiso 1 1 calc R . .
O2A O -0.03364(11) 0.65446(10) 0.33328(7) 0.0159(3) Uani 1 1 d . . .
C3A C -0.21269(17) 0.70984(16) 0.32372(11) 0.0207(4) Uani 1 1 d . . .
H3A H -0.2208 0.6936 0.2736 0.025 Uiso 1 1 calc R . .
C4A C -0.29627(17) 0.75050(18) 0.35547(12) 0.0249(5) Uani 1 1 d . . .
H4A H -0.3629 0.7608 0.3276 0.030 Uiso 1 1 calc R . .
C5A C -0.28309(17) 0.77649(17) 0.42859(11) 0.0229(4) Uani 1 1 d . . .
H5A H -0.3394 0.8068 0.4500 0.027 Uiso 1 1 calc R . .
C6A C -0.18598(16) 0.75749(15) 0.47019(10) 0.0188(4) Uani 1 1 d . . .
H6A H -0.1777 0.7757 0.5198 0.023 Uiso 1 1 calc R . .
C7A C -0.10140(16) 0.71294(14) 0.44124(10) 0.0157(4) Uani 1 1 d . . .
C8A C -0.11635(16) 0.69285(13) 0.36566(10) 0.0152(4) Uani 1 1 d . . .
C9A C 0.11389(16) 0.75571(14) 0.35052(10) 0.0153(4) Uani 1 1 d . . .
O10A O 0.06321(12) 0.81477(12) 0.31851(8) 0.0216(3) Uani 1 1 d . . .
O11A O 0.22140(12) 0.75977(11) 0.36684(8) 0.0192(3) Uani 1 1 d . . .
C12A C 0.27133(18) 0.83991(16) 0.34061(12) 0.0237(4) Uani 1 1 d . . .
H12A H 0.2456 0.8936 0.3657 0.028 Uiso 1 1 calc R . .
H12B H 0.2521 0.8469 0.2876 0.028 Uiso 1 1 calc R . .
C13A C 0.39148(19) 0.83129(18) 0.35576(12) 0.0277(5) Uani 1 1 d . . .
H13A H 0.4265 0.8841 0.3365 0.042 Uiso 1 1 d R . .
H13B H 0.4160 0.7769 0.3321 0.042 Uiso 1 1 d R . .
H13C H 0.4101 0.8272 0.4085 0.042 Uiso 1 1 d R . .
C14A C 0.28069(16) 0.55807(14) 0.45083(10) 0.0167(4) Uani 1 1 d . . .
C15A C 0.23858(18) 0.47182(16) 0.43737(12) 0.0221(4) Uani 1 1 d . . .
H15A H 0.1887 0.4477 0.4683 0.027 Uiso 1 1 calc R . .
C16A C 0.2689(2) 0.42105(17) 0.37927(12) 0.0272(5) Uani 1 1 d . . .
H16A H 0.2406 0.3623 0.3708 0.033 Uiso 1 1 calc R . .
C17A C 0.3403(2) 0.4565(2) 0.33388(12) 0.0300(5) Uani 1 1 d . . .
H17A H 0.3610 0.4219 0.2940 0.036 Uiso 1 1 calc R . .
C18A C 0.38209(19) 0.54169(19) 0.34596(12) 0.0272(5) Uani 1 1 d . . .
H18A H 0.4308 0.5657 0.3142 0.033 Uiso 1 1 calc R . .
C19A C 0.35293(17) 0.59257(16) 0.40466(11) 0.0205(4) Uani 1 1 d . . .
H19A H 0.3825 0.6509 0.4131 0.025 Uiso 1 1 calc R . .
C20A C 0.31120(16) 0.72159(14) 0.53875(10) 0.0158(4) Uani 1 1 d . . .
C21A C 0.42367(17) 0.71700(16) 0.54898(11) 0.0221(4) Uani 1 1 d . . .
H21A H 0.4590 0.6608 0.5452 0.027 Uiso 1 1 calc R . .
C22A C 0.48371(18) 0.79436(17) 0.56456(13) 0.0285(5) Uani 1 1 d . . .
H22A H 0.5599 0.7908 0.5715 0.034 Uiso 1 1 calc R . .
C23A C 0.4331(2) 0.87688(18) 0.57003(14) 0.0329(6) Uani 1 1 d . . .
H23A H 0.4747 0.9295 0.5810 0.040 Uiso 1 1 calc R . .
C24A C 0.3216(2) 0.88288(17) 0.55957(13) 0.0281(5) Uani 1 1 d . . .
H24A H 0.2869 0.9394 0.5632 0.034 Uiso 1 1 calc R . .
C25A C 0.26139(17) 0.80549(16) 0.54374(10) 0.0199(4) Uani 1 1 d . . .
H25A H 0.1852 0.8096 0.5362 0.024 Uiso 1 1 calc R . .
C26A C 0.36348(17) 0.52881(17) 0.62466(12) 0.0233(4) Uani 1 1 d . . .
H26A H 0.3670 0.4807 0.6612 0.035 Uiso 1 1 d R . .
H26B H 0.4011 0.5821 0.6452 0.035 Uiso 1 1 d R . .
H26C H 0.3977 0.5085 0.5817 0.035 Uiso 1 1 d R . .
C27A C 0.24541(15) 0.55247(14) 0.60255(10) 0.0160(4) Uani 1 1 d . . .
H27A H 0.2070 0.4945 0.5908 0.019 Uiso 1 1 calc R . .
C28A C 0.19469(15) 0.59359(14) 0.66813(10) 0.0160(4) Uani 1 1 d . . .
H28A H 0.2152 0.6579 0.6717 0.019 Uiso 1 1 calc R . .
H28B H 0.2265 0.5636 0.7130 0.019 Uiso 1 1 calc R . .
C29A C 0.07134(16) 0.58716(14) 0.66659(10) 0.0157(4) Uani 1 1 d . . .
H29A H 0.0523 0.6003 0.7171 0.019 Uiso 1 1 calc R . .
C30A C 0.02991(18) 0.49276(15) 0.64742(13) 0.0216(4) Uani 1 1 d . . .
H30A H 0.0753 0.4483 0.6747 0.032 Uiso 1 1 d R . .
H30B H 0.0322 0.4824 0.5950 0.032 Uiso 1 1 d R . .
H30C H -0.0444 0.4870 0.6602 0.032 Uiso 1 1 d R . .
C31A C 0.02843(15) 0.77967(14) 0.65085(10) 0.0142(3) Uani 1 1 d . . .
C32A C 0.01760(16) 0.85736(14) 0.60773(11) 0.0167(4) Uani 1 1 d . . .
H32A H -0.0043 0.8521 0.5572 0.020 Uiso 1 1 calc R . .
C33A C 0.03837(18) 0.94195(15) 0.63771(12) 0.0212(4) Uani 1 1 d . . .
H33A H 0.0308 0.9940 0.6077 0.025 Uiso 1 1 calc R . .
C34A C 0.07039(18) 0.95057(15) 0.71192(12) 0.0228(4) Uani 1 1 d . . .
H34A H 0.0850 1.0083 0.7325 0.027 Uiso 1 1 calc R . .
C35A C 0.08080(19) 0.87409(16) 0.75560(11) 0.0234(4) Uani 1 1 d . . .
H35A H 0.1022 0.8798 0.8062 0.028 Uiso 1 1 calc R . .
C36A C 0.06003(17) 0.78936(15) 0.72544(10) 0.0190(4) Uani 1 1 d . . .
H36A H 0.0673 0.7375 0.7557 0.023 Uiso 1 1 calc R . .
C37A C -0.13864(15) 0.64668(14) 0.62155(10) 0.0152(4) Uani 1 1 d . . .
C38A C -0.18423(16) 0.68035(16) 0.68248(10) 0.0180(4) Uani 1 1 d . . .
H38A H -0.1440 0.7199 0.7150 0.022 Uiso 1 1 calc R . .
C39A C -0.28824(17) 0.65632(16) 0.69571(12) 0.0215(4) Uani 1 1 d . . .
H39A H -0.3191 0.6799 0.7370 0.026 Uiso 1 1 calc R . .
C40A C -0.34723(17) 0.59799(17) 0.64893(13) 0.0237(4) Uani 1 1 d . . .
H40A H -0.4176 0.5804 0.6589 0.028 Uiso 1 1 calc R . .
C41A C -0.30323(17) 0.56526(16) 0.58745(13) 0.0243(5) Uani 1 1 d . . .
H41A H -0.3441 0.5263 0.5548 0.029 Uiso 1 1 calc R . .
C42A C -0.19908(17) 0.58957(15) 0.57370(11) 0.0205(4) Uani 1 1 d . . .
H42A H -0.1691 0.5672 0.5316 0.025 Uiso 1 1 calc R . .
Pd1B Pd 0.445823(10) 0.815732(9) 0.039460(7) 0.01133(3) Uani 1 1 d . . .
P1B P 0.26701(4) 0.76726(3) 0.01203(2) 0.01223(9) Uani 1 1 d . . .
P2B P 0.48297(4) 0.80925(4) -0.08133(2) 0.01256(9) Uani 1 1 d . . .
C1B C 0.43194(14) 0.82005(17) 0.15223(9) 0.0141(3) Uani 1 1 d . . .
H1B H 0.3854 0.7693 0.1663 0.017 Uiso 1 1 calc R . .
O2B O 0.53690(11) 0.81268(12) 0.19172(7) 0.0169(3) Uani 1 1 d . . .
C3B C 0.70924(17) 0.88121(16) 0.19344(11) 0.0213(4) Uani 1 1 d . . .
H3B H 0.7200 0.8723 0.2446 0.026 Uiso 1 1 calc R . .
C4B C 0.78793(17) 0.92205(16) 0.15668(12) 0.0228(4) Uani 1 1 d . . .
H4B H 0.8534 0.9406 0.1826 0.027 Uiso 1 1 calc R . .
C5B C 0.77159(17) 0.93613(15) 0.08165(11) 0.0206(4) Uani 1 1 d . . .
H5B H 0.8254 0.9644 0.0563 0.025 Uiso 1 1 calc R . .
C6B C 0.67433(16) 0.90787(14) 0.04395(10) 0.0165(4) Uani 1 1 d . . .
H6B H 0.6628 0.9193 -0.0069 0.020 Uiso 1 1 calc R . .
C7B C 0.59446(16) 0.86382(14) 0.07842(10) 0.0153(4) Uani 1 1 d . . .
C8B C 0.61398(15) 0.85323(14) 0.15477(10) 0.0157(4) Uani 1 1 d . . .
C9B C 0.38373(16) 0.90723(14) 0.17245(10) 0.0159(4) Uani 1 1 d . . .
O10B O 0.43092(13) 0.96981(11) 0.20239(8) 0.0217(3) Uani 1 1 d . . .
O11B O 0.27549(12) 0.90899(10) 0.15378(8) 0.0181(3) Uani 1 1 d . . .
C12B C 0.22351(19) 0.99156(16) 0.17324(13) 0.0234(4) Uani 1 1 d . . .
H12C H 0.2467 1.0418 0.1430 0.028 Uiso 1 1 calc R . .
H12D H 0.2442 1.0061 0.2251 0.028 Uiso 1 1 calc R . .
C13B C 0.10347(19) 0.97999(18) 0.16104(13) 0.0276(5) Uani 1 1 d . . .
H13D H 0.0679 1.0355 0.1745 0.041 Uiso 1 1 d R . .
H13E H 0.0810 0.9302 0.1911 0.041 Uiso 1 1 d R . .
H13F H 0.0834 0.9667 0.1095 0.041 Uiso 1 1 d R . .
C14B C 0.21008(16) 0.70360(14) 0.08390(10) 0.0152(4) Uani 1 1 d . . .
C15B C 0.25823(17) 0.62052(16) 0.10194(12) 0.0215(4) Uani 1 1 d . . .
H15B H 0.3144 0.5988 0.0751 0.026 Uiso 1 1 calc R . .
C16B C 0.2241(2) 0.56937(17) 0.15918(12) 0.0275(5) Uani 1 1 d . . .
H16B H 0.2573 0.5132 0.1713 0.033 Uiso 1 1 calc R . .
C17B C 0.1421(2) 0.60049(18) 0.19827(11) 0.0283(5) Uani 1 1 d . . .
H17B H 0.1189 0.5655 0.2371 0.034 Uiso 1 1 calc R . .
C18B C 0.09378(19) 0.68208(18) 0.18114(11) 0.0249(5) Uani 1 1 d . . .
H18B H 0.0369 0.7028 0.2078 0.030 Uiso 1 1 calc R . .
C19B C 0.12858(18) 0.73451(16) 0.12440(11) 0.0203(4) Uani 1 1 d . . .
H19B H 0.0963 0.7914 0.1136 0.024 Uiso 1 1 calc R . .
C20B C 0.17712(16) 0.86121(14) -0.01298(10) 0.0152(4) Uani 1 1 d . . .
C21B C 0.06448(16) 0.85571(15) -0.02201(11) 0.0186(4) Uani 1 1 d . . .
H21B H 0.0295 0.8010 -0.0115 0.022 Uiso 1 1 calc R . .
C22B C 0.00375(18) 0.93027(16) -0.04630(12) 0.0239(5) Uani 1 1 d . . .
H22B H -0.0725 0.9261 -0.0519 0.029 Uiso 1 1 calc R . .
C23B C 0.05321(19) 1.01033(16) -0.06232(11) 0.0258(5) Uani 1 1 d . . .
H23B H 0.0111 1.0606 -0.0793 0.031 Uiso 1 1 calc R . .
C24B C 0.16485(19) 1.01687(16) -0.05341(11) 0.0233(4) Uani 1 1 d . . .
H24B H 0.1992 1.0715 -0.0647 0.028 Uiso 1 1 calc R . .
C25B C 0.22599(17) 0.94329(15) -0.02802(11) 0.0186(4) Uani 1 1 d . . .
H25B H 0.3020 0.9487 -0.0207 0.022 Uiso 1 1 calc R . .
C26B C 0.12636(15) 0.66144(15) -0.08463(10) 0.0180(4) Uani 1 1 d . . .
H26D H 0.1221 0.6125 -0.1205 0.027 Uiso 1 1 d R . .
H26E H 0.0861 0.7136 -0.1050 0.027 Uiso 1 1 d R . .
H26F H 0.0954 0.6414 -0.0403 0.027 Uiso 1 1 d R . .
C27B C 0.24431(15) 0.68775(13) -0.06603(10) 0.0148(4) Uani 1 1 d . . .
H27B H 0.2842 0.6312 -0.0516 0.018 Uiso 1 1 calc R . .
C28B C 0.29111(16) 0.72308(15) -0.13519(10) 0.0168(4) Uani 1 1 d . . .
H28C H 0.2584 0.6883 -0.1774 0.020 Uiso 1 1 calc R . .
H28D H 0.2683 0.7865 -0.1424 0.020 Uiso 1 1 calc R . .
C29B C 0.41406(16) 0.71907(14) -0.13645(10) 0.0164(4) Uani 1 1 d . . .
H29B H 0.4301 0.7290 -0.1881 0.020 Uiso 1 1 calc R . .
C30B C 0.45910(18) 0.62629(16) -0.11365(14) 0.0241(4) Uani 1 1 d . . .
H30D H 0.4141 0.5793 -0.1381 0.036 Uiso 1 1 d R . .
H30E H 0.4592 0.6195 -0.0607 0.036 Uiso 1 1 d R . .
H30F H 0.5328 0.6208 -0.1276 0.036 Uiso 1 1 d R . .
C31B C 0.44871(16) 0.91466(14) -0.12968(10) 0.0156(4) Uani 1 1 d . . .
C32B C 0.47174(16) 0.99487(14) -0.09114(11) 0.0173(4) Uani 1 1 d . . .
H32B H 0.5019 0.9923 -0.0420 0.021 Uiso 1 1 calc R . .
C33B C 0.45084(17) 1.07813(16) -0.12409(12) 0.0226(4) Uani 1 1 d . . .
H33B H 0.4677 1.1320 -0.0978 0.027 Uiso 1 1 calc R . .
C34B C 0.40514(18) 1.08207(17) -0.19573(13) 0.0261(5) Uani 1 1 d . . .
H34B H 0.3910 1.1387 -0.2184 0.031 Uiso 1 1 calc R . .
C35B C 0.38032(19) 1.00375(17) -0.23386(12) 0.0261(5) Uani 1 1 d . . .
H35B H 0.3477 1.0069 -0.2824 0.031 Uiso 1 1 calc R . .
C36B C 0.40270(17) 0.91976(16) -0.20170(11) 0.0203(4) Uani 1 1 d . . .
H36B H 0.3867 0.8662 -0.2287 0.024 Uiso 1 1 calc R . .
C37B C 0.62268(15) 0.79006(14) -0.09968(10) 0.0149(4) Uani 1 1 d . . .
C38B C 0.66749(17) 0.83478(15) -0.15585(11) 0.0189(4) Uani 1 1 d . . .
H38B H 0.6249 0.8761 -0.1853 0.023 Uiso 1 1 calc R . .
C39B C 0.77425(16) 0.81988(18) -0.16959(11) 0.0211(4) Uani 1 1 d . . .
H39B H 0.8045 0.8517 -0.2076 0.025 Uiso 1 1 calc R . .
C40B C 0.83564(16) 0.75860(16) -0.12770(11) 0.0208(4) Uani 1 1 d . . .
H40B H 0.9079 0.7474 -0.1375 0.025 Uiso 1 1 calc R . .
C41B C 0.79238(17) 0.71339(15) -0.07149(12) 0.0210(4) Uani 1 1 d . . .
H41B H 0.8351 0.6713 -0.0428 0.025 Uiso 1 1 calc R . .
C42B C 0.68666(17) 0.72930(15) -0.05677(11) 0.0191(4) Uani 1 1 d . . .
H42C H 0.6577 0.6989 -0.0175 0.023 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
Pd1A C7A 2.0507(19) . ?
Pd1A C1A 2.0920(17) . ?
Pd1A P2A 2.3136(5) . ?
Pd1A P1A 2.3453(5) . ?
P1A C20A 1.819(2) . ?
P1A C14A 1.820(2) . ?
P1A C27A 1.855(2) . ?
P2A C37A 1.828(2) . ?
P2A C31A 1.829(2) . ?
P2A C29A 1.846(2) . ?
C1A O2A 1.445(2) . ?
C1A C9A 1.497(3) . ?
C1A H1A 1.0000 . ?
O2A C8A 1.362(2) . ?
C3A C4A 1.380(3) . ?
C3A C8A 1.393(3) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.396(3) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.403(3) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.392(3) . ?
C6A H6A 0.9500 . ?
C7A C8A 1.420(3) . ?
C9A O10A 1.205(3) . ?
C9A O11A 1.350(2) . ?
O11A C12A 1.447(3) . ?
C12A C13A 1.506(3) . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C13A H13A 0.9800 . ?
C13A H13B 0.9800 . ?
C13A H13C 0.9800 . ?
C14A C19A 1.391(3) . ?
C14A C15A 1.399(3) . ?
C15A C16A 1.389(3) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.380(4) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.380(4) . ?
C17A H17A 0.9500 . ?
C18A C19A 1.394(3) . ?
C18A H18A 0.9500 . ?
C19A H19A 0.9500 . ?
C20A C25A 1.400(3) . ?
C20A C21A 1.401(3) . ?
C21A C22A 1.388(3) . ?
C21A H21A 0.9500 . ?
C22A C23A 1.387(4) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.390(4) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.390(3) . ?
C24A H24A 0.9500 . ?
C25A H25A 0.9500 . ?
C26A C27A 1.534(3) . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C27A C28A 1.539(3) . ?
C27A H27A 1.0000 . ?
C28A C29A 1.540(3) . ?
C28A H28A 0.9900 . ?
C28A H28B 0.9900 . ?
C29A C30A 1.526(3) . ?
C29A H29A 1.0000 . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
C31A C32A 1.401(3) . ?
C31A C36A 1.402(3) . ?
C32A C33A 1.388(3) . ?
C32A H32A 0.9500 . ?
C33A C34A 1.395(3) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.392(3) . ?
C34A H34A 0.9500 . ?
C35A C36A 1.391(3) . ?
C35A H35A 0.9500 . ?
C36A H36A 0.9500 . ?
C37A C38A 1.395(3) . ?
C37A C42A 1.396(3) . ?
C38A C39A 1.388(3) . ?
C38A H38A 0.9500 . ?
C39A C40A 1.387(3) . ?
C39A H39A 0.9500 . ?
C40A C41A 1.389(4) . ?
C40A H40A 0.9500 . ?
C41A C42A 1.394(3) . ?
C41A H41A 0.9500 . ?
C42A H42A 0.9500 . ?
Pd1B C7B 2.056(2) . ?
Pd1B C1B 2.1002(17) . ?
Pd1B P2B 2.3142(5) . ?
Pd1B P1B 2.3563(5) . ?
P1B C14B 1.822(2) . ?
P1B C20B 1.824(2) . ?
P1B C27B 1.8631(19) . ?
P2B C37B 1.827(2) . ?
P2B C31B 1.834(2) . ?
P2B C29B 1.847(2) . ?
C1B O2B 1.444(2) . ?
C1B C9B 1.490(3) . ?
C1B H1B 1.0000 . ?
O2B C8B 1.367(2) . ?
C3B C4B 1.382(3) . ?
C3B C8B 1.394(3) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.394(3) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.408(3) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.392(3) . ?
C6B H6B 0.9500 . ?
C7B C8B 1.414(3) . ?
C9B O10B 1.208(3) . ?
C9B O11B 1.364(2) . ?
O11B C12B 1.448(3) . ?
C12B C13B 1.505(3) . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
C13B H13D 0.9800 . ?
C13B H13E 0.9800 . ?
C13B H13F 0.9800 . ?
C14B C19B 1.391(3) . ?
C14B C15B 1.400(3) . ?
C15B C16B 1.396(3) . ?
C15B H15B 0.9500 . ?
C16B C17B 1.382(4) . ?
C16B H16B 0.9500 . ?
C17B C18B 1.378(4) . ?
C17B H17B 0.9500 . ?
C18B C19B 1.403(3) . ?
C18B H18B 0.9500 . ?
C19B H19B 0.9500 . ?
C20B C25B 1.402(3) . ?
C20B C21B 1.403(3) . ?
C21B C22B 1.394(3) . ?
C21B H21B 0.9500 . ?
C22B C23B 1.384(4) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.391(3) . ?
C23B H23B 0.9500 . ?
C24B C25B 1.390(3) . ?
C24B H24B 0.9500 . ?
C25B H25B 0.9500 . ?
C26B C27B 1.532(3) . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?
C27B C28B 1.540(3) . ?
C27B H27B 1.0000 . ?
C28B C29B 1.538(3) . ?
C28B H28C 0.9900 . ?
C28B H28D 0.9900 . ?
C29B C30B 1.534(3) . ?
C29B H29B 1.0000 . ?
C30B H30D 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30F 0.9800 . ?
C31B C36B 1.400(3) . ?
C31B C32B 1.404(3) . ?
C32B C33B 1.393(3) . ?
C32B H32B 0.9500 . ?
C33B C34B 1.391(3) . ?
C33B H33B 0.9500 . ?
C34B C35B 1.380(4) . ?
C34B H34B 0.9500 . ?
C35B C36B 1.399(3) . ?
C35B H35B 0.9500 . ?
C36B H36B 0.9500 . ?
C37B C38B 1.388(3) . ?
C37B C42B 1.402(3) . ?
C38B C39B 1.396(3) . ?
C38B H38B 0.9500 . ?
C39B C40B 1.381(3) . ?
C39B H39B 0.9500 . ?
C40B C41B 1.383(3) . ?
C40B H40B 0.9500 . ?
C41B C42B 1.390(3) . ?
C41B H41B 0.9500 . ?
C42B H42C 0.9500 . ?
