#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/12/4021218.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_4021218
loop_
_publ_author_name
'Hiroto Nakano'
'Kouichi Takahashi'
'Yuko Okuyama'
'Chieko Senoo'
'Natsumi Tsugawa'
'Yuichiro Suzuki'
'Reiko Fujita'
'Kazuo Sasaki'
'Chizuko Kabuto'
_publ_section_title
;
 Chiral Phosphinooxazolidine Ligands for Palladium- and
 Platinum-Catalyzed Asymmetric Diels-Alder Reactions
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7092
_journal_page_last               7100
_journal_paper_doi               10.1021/jo049375j
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C74 H66 Cl10 N2 O2 P2 Pd2 '
_chemical_formula_sum            'C74 H66 Cl10 N2 O2 P2 Pd2'
_chemical_formula_weight         1644.63
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                100.916(3)
_cell_angle_beta                 96.331(3)
_cell_angle_gamma                104.576(3)
_cell_formula_units_Z            1
_cell_length_a                   10.841(3)
_cell_length_b                   12.860(3)
_cell_length_c                   13.625(3)
_cell_measurement_temperature    173.2
_cell_volume                     1780.0(8)
_exptl_crystal_density_diffrn    1.534
_cod_original_formula_sum        'C74 H66 Cl10 N2 O2 P2 Pd2 '
_cod_database_code               4021218
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd(1) Pd -0.0001(7) -0.0004(6) -0.0022(5) 0.02204(9) Uani 1.00 d . . .
Pd(2) Pd 0.2720(7) -0.4721(6) 0.4321(5) 0.02092(9) Uani 1.00 d . . .
Cl(1) Cl -0.0916(7) 0.1243(6) 0.0950(6) 0.0376(4) Uani 1.00 d . . .
Cl(2) Cl 0.0157(7) -0.0836(6) 0.1307(5) 0.0396(4) Uani 1.00 d . . .
Cl(3) Cl 0.4244(7) -0.5455(6) 0.5139(5) 0.0322(3) Uani 1.00 d . . .
Cl(4) Cl 0.2385(7) -0.3884(6) 0.5871(5) 0.0323(3) Uani 1.00 d . . .
Cl(5) Cl 0.2472(7) 0.5188(6) 0.8256(6) 0.0840(8) Uani 1.00 d . . .
Cl(6) Cl 0.4297(7) 0.4024(6) 0.7835(6) 0.118(1) Uani 1.00 d . . .
Cl(7) Cl 0.1781(8) 0.3154(7) 0.6711(6) 0.191(1) Uani 1.00 d . . .
Cl(8) Cl 0.7313(7) 0.0565(6) 0.3279(6) 0.0762(6) Uani 1.00 d . . .
Cl(9) Cl 0.9561(7) 0.2434(6) 0.4063(6) 0.0784(7) Uani 1.00 d . . .
Cl(10) Cl 0.9715(7) 0.0277(6) 0.4132(6) 0.0798(7) Uani 1.00 d . . .
P(1) P 0.0965(7) -0.1194(6) -0.0819(5) 0.0229(3) Uani 1.00 d . . .
P(101) P 0.1436(7) -0.3792(6) 0.3714(5) 0.0210(3) Uani 1.00 d . . .
O(1) O -0.1087(7) 0.0188(6) -0.2992(6) 0.0213(8) Uani 1.00 d . . .
O(101) O 0.3453(7) -0.5228(6) 0.1312(6) 0.0210(8) Uani 1.00 d . . .
N(1) N -0.0169(7) 0.0686(7) -0.1287(6) 0.0204(8) Uani 1.00 d . . .
N(101) N 0.2886(7) -0.5487(7) 0.2852(6) 0.0198(8) Uani 1.00 d . . .
C(1) C 0.1015(8) 0.1638(7) -0.1206(7) 0.031(1) Uani 1.00 d . . .
C(2) C 0.0648(9) 0.2635(7) -0.0797(7) 0.042(1) Uani 1.00 d . . .
C(3) C -0.0720(9) 0.2386(7) -0.1371(7) 0.039(1) Uani 1.00 d . . .
C(4) C -0.1328(8) 0.1161(7) -0.1441(6) 0.024(1) Uani 1.00 d . . .
C(5) C -0.2105(8) 0.0462(7) -0.2466(6) 0.0213(10) Uani 1.00 d . . .
C(6) C -0.0377(8) -0.0171(7) -0.2256(6) 0.021(1) Uani 1.00 d . . .
C(7) C 0.0856(8) -0.0361(7) -0.2561(6) 0.024(1) Uani 1.00 d . . .
C(8) C 0.1268(8) -0.0096(7) -0.3430(6) 0.029(1) Uani 1.00 d . . .
C(9) C 0.2403(8) -0.0312(7) -0.3704(6) 0.031(1) Uani 1.00 d . . .
C(10) C 0.3102(8) -0.0788(8) -0.3104(7) 0.034(1) Uani 1.00 d . . .
C(11) C 0.2710(8) -0.1023(7) -0.2216(7) 0.029(1) Uani 1.00 d . . .
C(12) C 0.1570(8) -0.0825(7) -0.1940(6) 0.023(1) Uani 1.00 d . . .
C(13) C -0.3051(8) -0.0618(7) -0.2404(6) 0.024(1) Uani 1.00 d . . .
C(14) C -0.3479(8) -0.1456(7) -0.3279(6) 0.030(1) Uani 1.00 d . . .
C(15) C -0.4299(8) -0.2462(7) -0.3271(7) 0.042(1) Uani 1.00 d . . .
C(16) C -0.4717(8) -0.2658(8) -0.2391(8) 0.045(1) Uani 1.00 d . . .
C(17) C -0.4321(8) -0.1849(8) -0.1522(7) 0.043(1) Uani 1.00 d . . .
C(18) C -0.3483(8) -0.0826(7) -0.1511(7) 0.035(1) Uani 1.00 d . . .
C(19) C -0.2776(8) 0.1104(7) -0.3073(6) 0.023(1) Uani 1.00 d . . .
C(20) C -0.3970(8) 0.1227(7) -0.2854(6) 0.032(1) Uani 1.00 d . . .
C(21) C -0.4572(8) 0.1861(8) -0.3337(7) 0.039(1) Uani 1.00 d . . .
C(22) C -0.4026(9) 0.2381(8) -0.4040(7) 0.045(2) Uani 1.00 d . . .
C(23) C -0.2865(9) 0.2248(8) -0.4260(7) 0.049(2) Uani 1.00 d . . .
C(24) C -0.2242(8) 0.1610(8) -0.3785(7) 0.041(2) Uani 1.00 d . . .
C(25) C 0.2380(8) -0.1272(7) -0.0024(7) 0.026(1) Uani 1.00 d . . .
C(26) C 0.3365(9) -0.0322(8) 0.0364(7) 0.041(2) Uani 1.00 d . . .
C(27) C 0.4477(9) -0.0320(8) 0.0967(7) 0.047(2) Uani 1.00 d . . .
C(28) C 0.4578(8) -0.1313(8) 0.1197(7) 0.041(1) Uani 1.00 d . . .
C(29) C 0.3607(8) -0.2266(8) 0.0805(7) 0.041(1) Uani 1.00 d . . .
C(30) C 0.2495(8) -0.2261(7) 0.0190(7) 0.033(1) Uani 1.00 d . . .
C(31) C -0.0123(8) -0.2567(7) -0.1315(7) 0.027(1) Uani 1.00 d . . .
C(32) C 0.0190(8) -0.3328(8) -0.2048(7) 0.037(1) Uani 1.00 d . . .
C(33) C -0.0658(9) -0.4348(8) -0.2459(7) 0.047(2) Uani 1.00 d . . .
C(34) C -0.1861(9) -0.4616(8) -0.2157(7) 0.049(2) Uani 1.00 d . . .
C(35) C -0.2197(8) -0.3873(8) -0.1451(7) 0.045(2) Uani 1.00 d . . .
C(36) C -0.1337(8) -0.2849(7) -0.1026(7) 0.037(1) Uani 1.00 d . . .
C(101) C 0.1814(8) -0.6544(7) 0.2495(6) 0.027(1) Uani 1.00 d . . .
C(102) C 0.2371(8) -0.7381(7) 0.2896(7) 0.033(1) Uani 1.00 d . . .
C(103) C 0.3737(8) -0.7083(7) 0.2645(7) 0.037(1) Uani 1.00 d . . .
C(104) C 0.4128(8) -0.5835(7) 0.2761(6) 0.024(1) Uani 1.00 d . . .
C(105) C 0.4609(8) -0.5391(7) 0.1840(6) 0.0218(10) Uani 1.00 d . . .
C(106) C 0.2895(8) -0.4749(7) 0.2114(6) 0.020(1) Uani 1.00 d . . .
C(107) C 0.1585(8) -0.4658(7) 0.1712(6) 0.0202(10) Uani 1.00 d . . .
C(108) C 0.1173(8) -0.4908(7) 0.0676(6) 0.024(1) Uani 1.00 d . . .
C(109) C -0.0029(8) -0.4822(7) 0.0276(6) 0.027(1) Uani 1.00 d . . .
C(110) C -0.0820(8) -0.4474(7) 0.0930(7) 0.030(1) Uani 1.00 d . . .
C(111) C -0.0398(8) -0.4199(7) 0.1956(7) 0.028(1) Uani 1.00 d . . .
C(112) C 0.0804(8) -0.4276(7) 0.2371(6) 0.0207(10) Uani 1.00 d . . .
C(113) C 0.5640(8) -0.4271(7) 0.2100(7) 0.0234(10) Uani 1.00 d . . .
C(114) C 0.6158(8) -0.3648(8) 0.3065(7) 0.036(1) Uani 1.00 d . . .
C(115) C 0.7068(9) -0.2642(8) 0.3215(7) 0.050(2) Uani 1.00 d . . .
C(116) C 0.7489(8) -0.2231(7) 0.2413(7) 0.045(1) Uani 1.00 d . . .
C(117) C 0.6959(9) -0.2839(8) 0.1456(7) 0.043(1) Uani 1.00 d . . .
C(118) C 0.6052(8) -0.3835(7) 0.1288(7) 0.034(1) Uani 1.00 d . . .
C(119) C 0.5089(8) -0.6215(7) 0.1136(7) 0.024(1) Uani 1.00 d . . .
C(120) C 0.6238(8) -0.6415(8) 0.1486(7) 0.035(1) Uani 1.00 d . . .
C(121) C 0.6674(8) -0.7207(8) 0.0893(7) 0.047(2) Uani 1.00 d . . .
C(122) C 0.5981(9) -0.7788(8) -0.0037(7) 0.048(2) Uani 1.00 d . . .
C(123) C 0.4850(9) -0.7573(8) -0.0399(7) 0.044(2) Uani 1.00 d . . .
C(124) C 0.4397(8) -0.6797(7) 0.0195(7) 0.034(1) Uani 1.00 d . . .
C(125) C 0.0021(8) -0.3801(7) 0.4319(7) 0.026(1) Uani 1.00 d . . .
C(126) C -0.0934(8) -0.4805(7) 0.4148(7) 0.036(1) Uani 1.00 d . . .
C(127) C -0.1995(8) -0.4868(8) 0.4653(7) 0.044(2) Uani 1.00 d . . .
C(128) C -0.2105(8) -0.3963(8) 0.5307(7) 0.046(2) Uani 1.00 d . . .
C(129) C -0.1164(8) -0.2981(8) 0.5471(7) 0.046(1) Uani 1.00 d . . .
C(130) C -0.0087(8) -0.2889(7) 0.4973(7) 0.035(1) Uani 1.00 d . . .
C(131) C 0.2370(8) -0.2375(7) 0.3819(6) 0.024(1) Uani 1.00 d . . .
C(132) C 0.1880(8) -0.1695(7) 0.3294(7) 0.035(1) Uani 1.00 d . . .
C(133) C 0.2642(9) -0.0637(8) 0.3329(7) 0.042(1) Uani 1.00 d . . .
C(134) C 0.3869(9) -0.0252(7) 0.3866(7) 0.040(1) Uani 1.00 d . . .
C(135) C 0.4364(8) -0.0923(7) 0.4396(7) 0.038(1) Uani 1.00 d . . .
C(136) C 0.3626(8) -0.1974(7) 0.4369(7) 0.030(1) Uani 1.00 d . . .
C(201) C 0.295(1) 0.4326(9) 0.7298(8) 0.074(2) Uani 1.00 d . . .
C(202) C 0.9007(9) 0.1037(8) 0.3436(7) 0.053(1) Uani 1.00 d . . .
H(1) H -0.1680 0.0987 -0.0845 0.0172 Uiso 1.00 calc . . .
H(2) H 0.1716 0.1500 -0.0776 0.0502 Uiso 1.00 calc . . .
H(3) H 0.1139 0.1598 -0.1940 0.0371 Uiso 1.00 calc . . .
H(4) H 0.0538 0.2699 -0.0008 0.0654 Uiso 1.00 calc . . .
H(5) H 0.1204 0.3325 -0.0959 0.0564 Uiso 1.00 calc . . .
H(6) H -0.1187 0.2822 -0.1070 0.0366 Uiso 1.00 calc . . .
H(7) H -0.0678 0.2519 -0.1945 0.0472 Uiso 1.00 calc . . .
H(8) H 0.0929 0.0363 -0.3679 0.0536 Uiso 1.00 calc . . .
H(9) H 0.2693 -0.0141 -0.4294 0.0264 Uiso 1.00 calc . . .
H(10) H 0.3850 -0.0910 -0.3217 0.0513 Uiso 1.00 calc . . .
H(11) H 0.3194 -0.1303 -0.1831 0.0177 Uiso 1.00 calc . . .
H(12) H -0.3250 -0.1327 -0.3873 0.0212 Uiso 1.00 calc . . .
H(13) H -0.4595 -0.2987 -0.3848 0.0382 Uiso 1.00 calc . . .
H(14) H -0.5342 -0.3466 -0.2381 0.0549 Uiso 1.00 calc . . .
H(15) H -0.4550 -0.1897 -0.0934 0.0418 Uiso 1.00 calc . . .
H(16) H -0.4356 0.0935 -0.2344 0.0346 Uiso 1.00 calc . . .
H(17) H -0.5383 0.1880 -0.3192 0.0383 Uiso 1.00 calc . . .
H(18) H -0.4508 0.2864 -0.4414 0.0382 Uiso 1.00 calc . . .
H(19) H -0.2516 0.2513 -0.4758 0.0391 Uiso 1.00 calc . . .
H(20) H -0.1601 0.1490 -0.3911 0.0686 Uiso 1.00 calc . . .
H(21) H 0.3380 0.0229 0.0094 0.0543 Uiso 1.00 calc . . .
H(22) H 0.5107 0.0376 0.1200 0.0594 Uiso 1.00 calc . . .
H(23) H 0.5282 -0.1324 0.1648 0.0637 Uiso 1.00 calc . . .
H(24) H 0.3698 -0.3018 0.0916 0.0353 Uiso 1.00 calc . . .
H(25) H 0.1741 -0.2928 -0.0064 0.0406 Uiso 1.00 calc . . .
H(26) H 0.0910 -0.3233 -0.2238 0.0391 Uiso 1.00 calc . . .
H(27) H -0.0508 -0.4850 -0.2970 0.0632 Uiso 1.00 calc . . .
H(28) H -0.2433 -0.5346 -0.2444 0.0814 Uiso 1.00 calc . . .
H(29) H -0.3115 -0.4094 -0.1166 0.0436 Uiso 1.00 calc . . .
H(30) H -0.1561 -0.2207 -0.0452 0.0446 Uiso 1.00 calc . . .
H(31) H -0.0939 -0.0897 -0.2159 0.0339 Uiso 1.00 calc . . .
H(32) H -0.3086 -0.0229 -0.0771 0.0367 Uiso 1.00 calc . . .
H(101) H 0.3492 -0.3955 0.2471 0.0205 Uiso 1.00 calc . . .
H(102) H 0.4675 -0.5476 0.3399 0.0156 Uiso 1.00 calc . . .
H(103) H 0.1086 -0.6467 0.2800 0.0293 Uiso 1.00 calc . . .
H(104) H 0.1728 -0.6781 0.1774 0.0221 Uiso 1.00 calc . . .
H(105) H 0.2403 -0.7256 0.3588 0.0279 Uiso 1.00 calc . . .
H(106) H 0.1849 -0.8145 0.2582 0.0347 Uiso 1.00 calc . . .
H(107) H 0.4311 -0.7285 0.3107 0.0442 Uiso 1.00 calc . . .
H(108) H 0.3747 -0.7446 0.1974 0.0442 Uiso 1.00 calc . . .
H(109) H 0.5954 -0.3815 0.3636 0.0346 Uiso 1.00 calc . . .
H(110) H 0.7409 -0.2340 0.3820 0.0451 Uiso 1.00 calc . . .
H(111) H 0.8176 -0.1539 0.2584 0.0438 Uiso 1.00 calc . . .
H(112) H 0.7102 -0.2645 0.0919 0.0639 Uiso 1.00 calc . . .
H(113) H 0.5738 -0.4216 0.0673 0.0458 Uiso 1.00 calc . . .
H(114) H 0.6752 -0.6033 0.2111 0.0364 Uiso 1.00 calc . . .
H(115) H 0.7341 -0.7344 0.1139 0.0586 Uiso 1.00 calc . . .
H(116) H 0.6253 -0.8350 -0.0406 0.0492 Uiso 1.00 calc . . .
H(117) H 0.4448 -0.7905 -0.0980 0.0243 Uiso 1.00 calc . . .
H(118) H 0.3585 -0.6634 -0.0117 0.0357 Uiso 1.00 calc . . .
H(119) H -0.0829 -0.5400 0.3696 0.0298 Uiso 1.00 calc . . .
H(120) H -0.2576 -0.5515 0.4572 0.0663 Uiso 1.00 calc . . .
H(121) H -0.2883 -0.4051 0.5594 0.0767 Uiso 1.00 calc . . .
H(122) H -0.1186 -0.2302 0.5945 0.0412 Uiso 1.00 calc . . .
H(123) H 0.0610 -0.2159 0.5106 0.0277 Uiso 1.00 calc . . .
H(124) H 0.1096 -0.1932 0.2960 0.0468 Uiso 1.00 calc . . .
H(125) H 0.2332 -0.0253 0.3014 0.0874 Uiso 1.00 calc . . .
H(126) H 0.4382 0.0441 0.3885 0.0375 Uiso 1.00 calc . . .
H(127) H 0.5262 -0.0596 0.4749 0.0488 Uiso 1.00 calc . . .
H(128) H 0.3999 -0.2445 0.4804 0.0484 Uiso 1.00 calc . . .
H(129) H 0.1717 -0.5142 0.0229 0.0284 Uiso 1.00 calc . . .
H(130) H -0.0325 -0.5035 -0.0447 0.0330 Uiso 1.00 calc . . .
H(131) H -0.1658 -0.4429 0.0638 0.0461 Uiso 1.00 calc . . .
H(132) H -0.0970 -0.4006 0.2404 0.0343 Uiso 1.00 calc . . .
H(133) H 0.3242 0.4767 0.6981 0.0252 Uiso 1.00 calc . . .
H(134) H 0.9284 0.0888 0.2892 0.0390 Uiso 1.00 calc . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd(1) Cl(1) 2.366(1) . . yes
Pd(1) Cl(2) 2.283(1) . . yes
Pd(1) P(1) 2.246(1) . . yes
Pd(1) N(1) 2.093(4) . . yes
Pd(2) Cl(3) 2.375(1) . . yes
Pd(2) Cl(4) 2.293(1) . . yes
Pd(2) P(101) 2.237(1) . . yes
Pd(2) N(101) 2.105(4) . . yes
Cl(5) C(201) 1.760(7) . . yes
Cl(6) C(201) 1.723(9) . . yes
Cl(7) C(201) 1.696(9) . . yes
Cl(8) C(202) 1.757(7) . . yes
Cl(9) C(202) 1.755(7) . . yes
Cl(10) C(202) 1.736(7) . . yes
P(1) C(12) 1.824(4) . . yes
P(1) C(25) 1.813(5) . . yes
P(1) C(31) 1.814(5) . . yes
P(101) C(112) 1.812(4) . . yes
P(101) C(125) 1.818(4) . . yes
P(101) C(131) 1.818(5) . . yes
O(1) C(5) 1.459(4) . . yes
O(1) C(6) 1.413(5) . . yes
O(101) C(105) 1.457(4) . . yes
O(101) C(106) 1.420(4) . . yes
N(1) C(1) 1.511(6) . . yes
N(1) C(4) 1.541(5) . . yes
N(1) C(6) 1.506(5) . . yes
N(101) C(101) 1.505(6) . . yes
N(101) C(104) 1.531(4) . . yes
N(101) C(106) 1.507(5) . . yes
C(1) C(2) 1.466(7) . . yes
C(2) C(3) 1.524(7) . . yes
C(3) C(4) 1.526(7) . . yes
C(4) C(5) 1.533(6) . . yes
C(5) C(13) 1.528(6) . . yes
C(5) C(19) 1.525(5) . . yes
C(6) C(7) 1.506(5) . . yes
C(7) C(8) 1.382(6) . . yes
C(7) C(12) 1.397(6) . . yes
C(8) C(9) 1.402(6) . . yes
C(9) C(10) 1.380(7) . . yes
C(10) C(11) 1.385(7) . . yes
C(11) C(12) 1.400(5) . . yes
C(13) C(14) 1.392(6) . . yes
C(13) C(18) 1.398(7) . . yes
C(14) C(15) 1.375(7) . . yes
C(15) C(16) 1.372(8) . . yes
C(16) C(17) 1.365(9) . . yes
C(17) C(18) 1.395(7) . . yes
C(19) C(20) 1.401(6) . . yes
C(19) C(24) 1.368(7) . . yes
C(20) C(21) 1.378(6) . . yes
C(21) C(22) 1.373(8) . . yes
C(22) C(23) 1.370(8) . . yes
C(23) C(24) 1.390(7) . . yes
C(25) C(26) 1.373(7) . . yes
C(25) C(30) 1.389(6) . . yes
C(26) C(27) 1.382(7) . . yes
C(27) C(28) 1.398(8) . . yes
C(28) C(29) 1.369(8) . . yes
C(29) C(30) 1.392(6) . . yes
C(31) C(32) 1.395(7) . . yes
C(31) C(36) 1.395(6) . . yes
C(32) C(33) 1.371(8) . . yes
C(33) C(34) 1.391(9) . . yes
C(34) C(35) 1.370(9) . . yes
C(35) C(36) 1.383(7) . . yes
C(101) C(102) 1.516(6) . . yes
C(102) C(103) 1.528(6) . . yes
C(103) C(104) 1.526(7) . . yes
C(104) C(105) 1.563(6) . . yes
C(105) C(113) 1.536(6) . . yes
C(105) C(119) 1.521(5) . . yes
C(106) C(107) 1.506(5) . . yes
C(107) C(108) 1.384(6) . . yes
C(107) C(112) 1.405(5) . . yes
C(108) C(109) 1.395(6) . . yes
C(109) C(110) 1.393(6) . . yes
C(110) C(111) 1.371(7) . . yes
C(111) C(112) 1.397(5) . . yes
C(113) C(114) 1.378(7) . . yes
C(113) C(118) 1.398(7) . . yes
C(114) C(115) 1.379(8) . . yes
C(115) C(116) 1.373(9) . . yes
C(116) C(117) 1.366(8) . . yes
C(117) C(118) 1.366(7) . . yes
C(119) C(120) 1.387(6) . . yes
C(119) C(124) 1.382(7) . . yes
C(120) C(121) 1.388(7) . . yes
C(121) C(122) 1.371(8) . . yes
C(122) C(123) 1.383(8) . . yes
C(123) C(124) 1.386(7) . . yes
C(125) C(126) 1.397(7) . . yes
C(125) C(130) 1.370(7) . . yes
C(126) C(127) 1.397(6) . . yes
C(127) C(128) 1.365(8) . . yes
C(128) C(129) 1.372(8) . . yes
C(129) C(130) 1.405(6) . . yes
C(131) C(132) 1.395(6) . . yes
C(131) C(136) 1.399(6) . . yes
C(132) C(133) 1.391(8) . . yes
C(133) C(134) 1.366(8) . . yes
C(134) C(135) 1.392(7) . . yes
C(135) C(136) 1.377(7) . . yes
C(1) H(2) 0.980 . . no
C(1) H(3) 1.018 . . no
C(2) H(4) 1.085 . . no
C(2) H(5) 1.016 . . no
C(3) H(6) 0.918 . . no
C(3) H(7) 0.835 . . no
C(4) H(1) 0.975 . . no
C(6) H(31) 1.018 . . no
C(8) H(8) 0.869 . . no
C(9) H(9) 0.938 . . no
C(10) H(10) 0.888 . . no
C(11) H(11) 0.886 . . no
C(14) H(12) 0.905 . . no
C(15) H(13) 0.901 . . no
C(16) H(14) 1.092 . . no
C(17) H(15) 0.874 . . no
C(18) H(32) 1.112 . . no
C(20) H(16) 0.940 . . no
C(21) H(17) 0.926 . . no
C(22) H(18) 1.069 . . no
C(23) H(19) 0.894 . . no
C(24) H(20) 0.779 . . no
C(26) H(21) 0.855 . . no
C(27) H(22) 0.951 . . no
C(28) H(23) 0.930 . . no
C(29) H(24) 1.034 . . no
C(30) H(25) 0.998 . . no
C(32) H(26) 0.836 . . no
C(33) H(27) 0.914 . . no
C(34) H(28) 0.966 . . no
C(35) H(29) 1.098 . . no
C(36) H(30) 1.119 . . no
C(101) H(103) 0.949 . . no
C(101) H(104) 0.958 . . no
C(102) H(105) 0.921 . . no
C(102) H(106) 0.989 . . no
C(103) H(107) 0.953 . . no
C(103) H(108) 0.946 . . no
C(104) H(102) 0.957 . . no
C(106) H(101) 1.053 . . no
C(108) H(129) 0.953 . . no
C(109) H(130) 0.965 . . no
C(110) H(131) 0.971 . . no
C(111) H(132) 0.961 . . no
C(114) H(109) 0.882 . . no
C(115) H(110) 0.841 . . no
C(116) H(111) 0.975 . . no
C(117) H(112) 0.834 . . no
C(118) H(113) 0.870 . . no
C(120) H(114) 0.936 . . no
C(121) H(115) 0.837 . . no
C(122) H(116) 0.929 . . no
C(123) H(117) 0.837 . . no
C(124) H(118) 1.021 . . no
C(126) H(119) 0.927 . . no
C(127) H(120) 0.888 . . no
C(128) H(121) 0.959 . . no
C(129) H(122) 0.991 . . no
C(130) H(123) 1.017 . . no
C(132) H(124) 0.868 . . no
C(133) H(125) 0.821 . . no
C(134) H(126) 0.918 . . no
C(135) H(127) 0.985 . . no
C(136) H(128) 1.043 . . no
C(201) H(133) 0.800 . . no
C(202) H(134) 0.837 . . no
