#------------------------------------------------------------------------------
#$Date: 2018-08-17 02:35:39 +0300 (Fri, 17 Aug 2018) $
#$Revision: 209844 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/09/4060938.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_4060938
loop_
_publ_author_name
'Downing, Stephen P.'
'Danopoulos, Andreas A.'
_publ_section_title
;
 Indenyl- and Fluorenyl-Functionalized N-Heterocyclic Carbene Complexes of
 Titanium and Vanadium
;
_journal_coden_ASTM              ORGND7
_journal_issue                   6
_journal_name_full               Organometallics
_journal_page_first              1337
_journal_page_last               1340
_journal_paper_doi               10.1021/om051017z
_journal_volume                  25
_journal_year                    2006
_chemical_formula_moiety         'C30 H31 K N2, C6 H6'
_chemical_formula_sum            'C36 H37 K N2'
_chemical_formula_weight         536.77
_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                 92.220(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.531(7)
_cell_length_b                   13.027(4)
_cell_length_c                   23.378(8)
_cell_measurement_temperature    120(2)
_cell_volume                     6248(4)
_diffrn_ambient_temperature      120(2)
_exptl_crystal_density_diffrn    1.141
_cod_duplicate_entry             4074936
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4060938
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
C1 C 0.5995(2) 0.0531(4) 0.06643(19) 0.0419(12) Uani 1 1 d . . .
C2 C 0.6922(3) 0.1244(4) 0.0334(2) 0.0519(14) Uani 1 1 d . . .
H2 H 0.7370 0.1396 0.0293 0.062 Uiso 1 1 calc R . .
C3 C 0.6421(3) 0.1655(4) 0.0041(2) 0.0541(14) Uani 1 1 d . . .
H3 H 0.6441 0.2155 -0.0253 0.065 Uiso 1 1 calc R . .
C4 C 0.5212(2) 0.1552(4) 0.0061(2) 0.0495(14) Uani 1 1 d . . .
H4A H 0.4902 0.0979 0.0109 0.059 Uiso 1 1 calc R . .
H4B H 0.5210 0.1729 -0.0351 0.059 Uiso 1 1 calc R . .
C5 C 0.4985(2) 0.2483(4) 0.04004(19) 0.0458(13) Uani 1 1 d . . .
H5A H 0.5326 0.3020 0.0387 0.055 Uiso 1 1 calc R . .
H5B H 0.4587 0.2762 0.0205 0.055 Uiso 1 1 calc R . .
C6 C 0.4841(2) 0.2292(4) 0.1013(2) 0.0435(12) Uani 1 1 d . . .
C7 C 0.4343(2) 0.1644(4) 0.1209(2) 0.0449(13) Uani 1 1 d . . .
C8 C 0.4339(2) 0.1722(4) 0.1823(2) 0.0463(13) Uani 1 1 d . . .
C9 C 0.4828(2) 0.2419(4) 0.2007(2) 0.0464(13) Uani 1 1 d . . .
C10 C 0.5029(2) 0.2812(4) 0.2533(2) 0.0474(13) Uani 1 1 d . . .
H10 H 0.4830 0.2574 0.2868 0.057 Uiso 1 1 calc R . .
C11 C 0.5511(3) 0.3539(4) 0.2581(2) 0.0506(14) Uani 1 1 d . . .
H11 H 0.5638 0.3810 0.2946 0.061 Uiso 1 1 calc R . .
C12 C 0.3877(2) 0.5734(4) 0.2964(2) 0.0460(13) Uani 1 1 d . . .
C13 C 0.3801(3) 0.6509(4) 0.3835(2) 0.0568(15) Uani 1 1 d . . .
H13 H 0.3870 0.6645 0.4232 0.068 Uiso 1 1 calc R . .
C14 C 0.3416(3) 0.7025(4) 0.3466(2) 0.0600(16) Uani 1 1 d . . .
H14 H 0.3156 0.7606 0.3547 0.072 Uiso 1 1 calc R . .
C15 C 0.3124(2) 0.6897(4) 0.2428(2) 0.0529(14) Uani 1 1 d . . .
H15A H 0.2670 0.7068 0.2520 0.064 Uiso 1 1 calc R . .
H15B H 0.3109 0.6331 0.2145 0.064 Uiso 1 1 calc R . .
C16 C 0.3442(2) 0.7837(4) 0.2162(2) 0.0531(14) Uani 1 1 d . . .
H16A H 0.3165 0.8070 0.1831 0.064 Uiso 1 1 calc R . .
H16B H 0.3458 0.8399 0.2447 0.064 Uiso 1 1 calc R . .
C17 C 0.4117(2) 0.7646(4) 0.1966(2) 0.0468(13) Uani 1 1 d . . .
C18 C 0.4699(2) 0.8013(4) 0.2223(2) 0.0471(13) Uani 1 1 d . . .
C19 C 0.5251(3) 0.7622(4) 0.1917(2) 0.0490(13) Uani 1 1 d . . .
C20 C 0.4987(3) 0.6978(4) 0.1484(2) 0.0499(14) Uani 1 1 d . . .
C21 C 0.4287(3) 0.7008(4) 0.1508(2) 0.0492(13) Uani 1 1 d . . .
C22 C 0.3906(3) 0.6405(4) 0.1118(2) 0.0580(15) Uani 1 1 d . . .
H22 H 0.3443 0.6429 0.1119 0.070 Uiso 1 1 calc R . .
C23 C 0.4219(4) 0.5779(4) 0.0735(2) 0.0661(17) Uani 1 1 d . . .
H23 H 0.3969 0.5370 0.0472 0.079 Uiso 1 1 calc R . .
C24 C 0.4897(4) 0.5743(5) 0.0733(2) 0.0681(17) Uani 1 1 d . . .
H24 H 0.5100 0.5295 0.0473 0.082 Uiso 1 1 calc R . .
C25 C 0.5273(3) 0.6329(4) 0.1090(2) 0.0583(15) Uani 1 1 d . . .
H25 H 0.5734 0.6299 0.1072 0.070 Uiso 1 1 calc R . .
C26 C 0.5880(3) 0.7930(4) 0.2080(3) 0.0585(15) Uani 1 1 d . . .
H26 H 0.6240 0.7669 0.1882 0.070 Uiso 1 1 calc R . .
C27 C 0.5983(3) 0.8596(5) 0.2517(3) 0.0660(16) Uani 1 1 d . . .
H27 H 0.6413 0.8822 0.2613 0.079 Uiso 1 1 calc R . .
C28 C 0.5460(3) 0.8954(4) 0.2827(2) 0.0608(15) Uani 1 1 d . . .
H28 H 0.5544 0.9399 0.3144 0.073 Uiso 1 1 calc R . .
C29 C 0.4829(3) 0.8678(4) 0.2686(2) 0.0552(14) Uani 1 1 d . . .
H29 H 0.4481 0.8937 0.2900 0.066 Uiso 1 1 calc R . .
C30 C 0.4510(2) 0.4987(4) 0.37802(19) 0.0468(13) Uani 1 1 d . . .
C31 C 0.4271(2) 0.4017(4) 0.3922(2) 0.0494(13) Uani 1 1 d . . .
C32 C 0.3560(2) 0.3755(4) 0.3806(2) 0.0565(15) Uani 1 1 d . . .
H32 H 0.3360 0.4323 0.3571 0.068 Uiso 1 1 calc R . .
C33 C 0.3200(3) 0.3690(6) 0.4351(3) 0.098(2) Uani 1 1 d . . .
H33A H 0.3378 0.3125 0.4586 0.146 Uiso 1 1 calc R . .
H33B H 0.2736 0.3566 0.4262 0.146 Uiso 1 1 calc R . .
H33C H 0.3251 0.4337 0.4563 0.146 Uiso 1 1 calc R . .
C34 C 0.3482(3) 0.2790(6) 0.3472(3) 0.124(3) Uani 1 1 d . . .
H34A H 0.3705 0.2858 0.3111 0.187 Uiso 1 1 calc R . .
H34B H 0.3017 0.2659 0.3391 0.187 Uiso 1 1 calc R . .
H34C H 0.3671 0.2218 0.3693 0.187 Uiso 1 1 calc R . .
C35 C 0.4690(3) 0.3338(5) 0.4180(2) 0.0640(16) Uani 1 1 d . . .
H35 H 0.4535 0.2680 0.4285 0.077 Uiso 1 1 calc R . .
C36 C 0.5337(3) 0.3585(5) 0.4292(2) 0.0703(17) Uani 1 1 d . . .
H36 H 0.5625 0.3098 0.4469 0.084 Uiso 1 1 calc R . .
C37 C 0.5563(3) 0.4544(5) 0.4146(2) 0.0625(16) Uani 1 1 d . . .
H37 H 0.6007 0.4716 0.4229 0.075 Uiso 1 1 calc R . .
C38 C 0.5159(3) 0.5255(4) 0.3884(2) 0.0515(14) Uani 1 1 d . . .
C39 C 0.5434(3) 0.6288(4) 0.3713(2) 0.0572(15) Uani 1 1 d . . .
H39A H 0.5063 0.6703 0.3545 0.069 Uiso 1 1 calc R . .
C40 C 0.5918(4) 0.6161(5) 0.3257(3) 0.109(3) Uani 1 1 d . . .
H40A H 0.6267 0.5698 0.3394 0.164 Uiso 1 1 calc R . .
H40B H 0.6104 0.6831 0.3166 0.164 Uiso 1 1 calc R . .
H40C H 0.5701 0.5870 0.2914 0.164 Uiso 1 1 calc R . .
C41 C 0.5724(6) 0.6880(7) 0.4199(3) 0.181(5) Uani 1 1 d . . .
H41A H 0.5391 0.7016 0.4478 0.272 Uiso 1 1 calc R . .
H41B H 0.5894 0.7533 0.4059 0.272 Uiso 1 1 calc R . .
H41C H 0.6081 0.6485 0.4382 0.272 Uiso 1 1 calc R . .
C42 C 0.5818(2) 0.3884(4) 0.2083(2) 0.0512(14) Uani 1 1 d . . .
H42 H 0.6154 0.4384 0.2116 0.061 Uiso 1 1 calc R . .
C43 C 0.5632(2) 0.3501(4) 0.1556(2) 0.0522(14) Uani 1 1 d . . .
H43 H 0.5844 0.3740 0.1227 0.063 Uiso 1 1 calc R . .
C44 C 0.5140(2) 0.2768(4) 0.1491(2) 0.0435(13) Uani 1 1 d . . .
C45 C 0.3882(3) 0.1146(4) 0.2121(2) 0.0560(15) Uani 1 1 d . . .
H45 H 0.3874 0.1194 0.2526 0.067 Uiso 1 1 calc R . .
C46 C 0.3448(3) 0.0516(4) 0.1831(3) 0.0674(17) Uani 1 1 d . . .
H46 H 0.3138 0.0136 0.2035 0.081 Uiso 1 1 calc R . .
C47 C 0.3462(3) 0.0431(4) 0.1233(2) 0.0627(16) Uani 1 1 d . . .
H47 H 0.3162 -0.0013 0.1037 0.075 Uiso 1 1 calc R . .
C48 C 0.3900(3) 0.0977(4) 0.0929(2) 0.0542(14) Uani 1 1 d . . .
H48 H 0.3903 0.0903 0.0525 0.065 Uiso 1 1 calc R . .
C49 C 0.7047(2) -0.0018(4) 0.1114(2) 0.0423(12) Uani 1 1 d . . .
C50 C 0.7144(2) 0.0387(4) 0.1665(2) 0.0444(13) Uani 1 1 d . . .
C51 C 0.6860(2) 0.1406(4) 0.1827(2) 0.0494(13) Uani 1 1 d . . .
H51 H 0.6492 0.1562 0.1548 0.059 Uiso 1 1 calc R . .
C52 C 0.7358(3) 0.2259(4) 0.1786(2) 0.0635(16) Uani 1 1 d . . .
H52A H 0.7722 0.2132 0.2061 0.095 Uiso 1 1 calc R . .
H52B H 0.7154 0.2917 0.1873 0.095 Uiso 1 1 calc R . .
H52C H 0.7522 0.2278 0.1398 0.095 Uiso 1 1 calc R . .
C53 C 0.6587(3) 0.1385(4) 0.2427(2) 0.0583(15) Uani 1 1 d . . .
H53A H 0.6304 0.0784 0.2464 0.087 Uiso 1 1 calc R . .
H53B H 0.6334 0.2011 0.2488 0.087 Uiso 1 1 calc R . .
H53C H 0.6948 0.1346 0.2714 0.087 Uiso 1 1 calc R . .
C54 C 0.7527(2) -0.0180(4) 0.2049(2) 0.0497(13) Uani 1 1 d . . .
H54 H 0.7600 0.0070 0.2428 0.060 Uiso 1 1 calc R . .
C55 C 0.7803(2) -0.1092(4) 0.1898(2) 0.0508(14) Uani 1 1 d . . .
H55 H 0.8063 -0.1465 0.2172 0.061 Uiso 1 1 calc R . .
C56 C 0.7706(2) -0.1468(4) 0.1355(2) 0.0476(13) Uani 1 1 d . . .
H56 H 0.7903 -0.2098 0.1253 0.057 Uiso 1 1 calc R . .
C57 C 0.7322(2) -0.0939(4) 0.0953(2) 0.0443(13) Uani 1 1 d . . .
C58 C 0.7180(2) -0.1387(4) 0.0368(2) 0.0491(13) Uani 1 1 d . . .
H58 H 0.6983 -0.0834 0.0120 0.059 Uiso 1 1 calc R . .
C59 C 0.6687(3) -0.2246(4) 0.0401(2) 0.0618(16) Uani 1 1 d . . .
H59A H 0.6864 -0.2792 0.0650 0.093 Uiso 1 1 calc R . .
H59B H 0.6593 -0.2523 0.0017 0.093 Uiso 1 1 calc R . .
H59C H 0.6284 -0.1981 0.0557 0.093 Uiso 1 1 calc R . .
C60 C 0.7801(2) -0.1772(5) 0.0086(2) 0.0673(17) Uani 1 1 d . . .
H60A H 0.8124 -0.1218 0.0083 0.101 Uiso 1 1 calc R . .
H60B H 0.7693 -0.1988 -0.0308 0.101 Uiso 1 1 calc R . .
H60C H 0.7982 -0.2356 0.0304 0.101 Uiso 1 1 calc R . .
C61 C 0.3111(3) 0.3620(4) 0.1717(3) 0.0580(15) Uani 1 1 d . . .
H61 H 0.3409 0.3212 0.1938 0.070 Uiso 1 1 calc R . .
C62 C 0.2686(3) 0.4275(4) 0.1985(2) 0.0531(14) Uani 1 1 d . . .
H62 H 0.2702 0.4333 0.2390 0.064 Uiso 1 1 calc R . .
C63 C 0.2246(3) 0.4835(4) 0.1664(3) 0.0585(15) Uani 1 1 d . . .
H63 H 0.1952 0.5273 0.1852 0.070 Uiso 1 1 calc R . .
C64 C 0.2216(3) 0.4781(4) 0.1080(3) 0.0626(15) Uani 1 1 d . . .
H64 H 0.1908 0.5176 0.0860 0.075 Uiso 1 1 calc R . .
C65 C 0.2653(3) 0.4129(4) 0.0814(2) 0.0634(16) Uani 1 1 d . . .
H65 H 0.2641 0.4075 0.0409 0.076 Uiso 1 1 calc R . .
C66 C 0.3097(3) 0.3565(4) 0.1134(3) 0.0631(16) Uani 1 1 d . . .
H66 H 0.3397 0.3134 0.0949 0.076 Uiso 1 1 calc R . .
C67 C 0.2787(5) 0.1111(4) 0.5362(2) 0.106(3) Uani 1 1 d G . .
H67 H 0.2875 0.1627 0.5089 0.127 Uiso 1 1 calc R . .
C68 C 0.2146(4) 0.0883(5) 0.5487(3) 0.112(3) Uani 1 1 d G . .
H68 H 0.1797 0.1245 0.5300 0.135 Uiso 1 1 calc R . .
C69 C 0.2017(3) 0.0127(5) 0.5887(4) 0.117(3) Uani 1 1 d G . .
H69 H 0.1579 -0.0028 0.5973 0.140 Uiso 1 1 calc R . .
C70 C 0.2528(5) -0.0402(4) 0.6160(2) 0.128(3) Uani 1 1 d G . .
H70 H 0.2439 -0.0919 0.6433 0.154 Uiso 1 1 calc R . .
C71 C 0.3168(4) -0.0175(5) 0.6035(3) 0.170(5) Uani 1 1 d G . .
H71 H 0.3517 -0.0536 0.6222 0.204 Uiso 1 1 calc R . .
C72 C 0.3298(3) 0.0582(6) 0.5635(4) 0.147(4) Uani 1 1 d G . .
H72 H 0.3735 0.0737 0.5549 0.176 Uiso 1 1 calc R . .
K1 K 0.51485(6) -0.01342(9) 0.15549(5) 0.0603(4) Uani 1 1 d . . .
K2 K 0.44751(5) 0.48584(8) 0.19658(4) 0.0489(4) Uani 1 1 d . . .
N1 N 0.66593(19) 0.0549(3) 0.07105(16) 0.0418(10) Uani 1 1 d . . .
N2 N 0.58636(19) 0.1220(3) 0.02461(16) 0.0432(10) Uani 1 1 d . . .
N3 N 0.40806(18) 0.5733(3) 0.35238(17) 0.0451(10) Uani 1 1 d . . .
N4 N 0.34689(19) 0.6551(3) 0.29410(17) 0.0465(11) Uani 1 1 d . . .
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
C1 N2 1.347(6) . ?
C1 N1 1.364(6) . ?
C1 K1 2.896(5) . ?
C2 C3 1.326(7) . ?
C2 N1 1.387(6) . ?
C2 H2 0.9500 . ?
C3 N2 1.378(6) . ?
C3 H3 0.9500 . ?
C4 N2 1.456(6) . ?
C4 C5 1.533(6) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.495(6) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C44 1.399(6) . ?
C6 C7 1.414(6) . ?
C6 K1 3.454(5) . ?
C7 C48 1.403(7) . ?
C7 C8 1.442(6) . ?
C7 K1 2.941(5) . ?
C8 C45 1.407(7) . ?
C8 C9 1.408(7) . ?
C8 K1 3.014(5) . ?
C9 C10 1.380(7) . ?
C9 C44 1.460(6) . ?
C9 K2 3.260(5) . ?
C10 C11 1.371(7) . ?
C10 K2 3.169(5) . ?
C10 H10 0.9500 . ?
C11 C42 1.418(7) . ?
C11 K2 3.051(5) . ?
C11 H11 0.9500 . ?
C12 N4 1.355(6) . ?
C12 N3 1.358(6) . ?
C12 K2 2.911(5) . ?
C13 C14 1.331(7) . ?
C13 N3 1.383(6) . ?
C13 H13 0.9500 . ?
C14 N4 1.382(6) . ?
C14 H14 0.9500 . ?
C15 N4 1.441(6) . ?
C15 C16 1.531(7) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.497(6) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.400(7) . ?
C17 C21 1.411(7) . ?
C18 C29 1.405(7) . ?
C18 C19 1.455(7) . ?
C18 K1 3.038(5) 1_565 ?
C19 C26 1.390(7) . ?
C19 C20 1.407(7) . ?
C19 K1 3.049(5) 1_565 ?
C20 C25 1.397(7) . ?
C20 C21 1.440(7) . ?
C20 K2 3.177(5) . ?
C21 C22 1.416(7) . ?
C21 K2 3.018(5) . ?
C22 C23 1.388(7) . ?
C22 K2 3.029(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.392(8) . ?
C23 K2 3.142(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.351(8) . ?
C24 K2 3.252(5) . ?
C24 H24 0.9500 . ?
C25 K2 3.287(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.350(7) . ?
C26 K1 3.159(5) 1_565 ?
C26 H26 0.9500 . ?
C27 C28 1.399(8) . ?
C27 K1 3.229(6) 1_565 ?
C27 H27 0.9500 . ?
C28 C29 1.374(7) . ?
C28 K1 3.244(6) 1_565 ?
C28 H28 0.9500 . ?
C29 K1 3.154(5) 1_565 ?
C29 H29 0.9500 . ?
C30 C38 1.389(7) . ?
C30 C31 1.400(7) . ?
C30 N3 1.428(6) . ?
C31 C35 1.359(7) . ?
C31 C32 1.514(7) . ?
C32 C34 1.485(8) . ?
C32 C33 1.500(7) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.383(7) . ?
C35 H35 0.9500 . ?
C36 C37 1.380(8) . ?
C36 H36 0.9500 . ?
C37 C38 1.373(7) . ?
C37 H37 0.9500 . ?
C38 C39 1.518(7) . ?
C39 C41 1.479(8) . ?
C39 C40 1.495(7) . ?
C39 H39A 1.0000 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.371(7) . ?
C42 K2 3.038(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.395(7) . ?
C43 K2 3.142(5) . ?
C43 H43 0.9500 . ?
C44 K2 3.260(5) . ?
C45 C46 1.371(7) . ?
C45 K1 3.400(5) . ?
C45 H45 0.9500 . ?
C46 C47 1.403(7) . ?
C46 H46 0.9500 . ?
C47 C48 1.367(7) . ?
C47 H47 0.9500 . ?
C48 K1 3.244(5) . ?
C48 H48 0.9500 . ?
C49 C57 1.386(6) . ?
C49 C50 1.399(7) . ?
C49 N1 1.418(6) . ?
C50 C54 1.384(7) . ?
C50 C51 1.503(6) . ?
C51 C52 1.515(7) . ?
C51 C53 1.532(6) . ?
C51 H51 1.0000 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C55 1.368(7) . ?
C54 H54 0.9500 . ?
C55 C56 1.369(7) . ?
C55 H55 0.9500 . ?
C56 C57 1.387(6) . ?
C56 H56 0.9500 . ?
C57 C58 1.505(7) . ?
C58 C59 1.513(7) . ?
C58 C60 1.544(6) . ?
C58 H58 1.0000 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C66 1.363(7) . ?
C61 C62 1.386(7) . ?
C61 K2 3.265(5) . ?
C61 H61 0.9500 . ?
C62 C63 1.363(7) . ?
C62 H62 0.9500 . ?
C63 C64 1.368(7) . ?
C63 H63 0.9500 . ?
C64 C65 1.398(7) . ?
C64 H64 0.9500 . ?
C65 C66 1.371(7) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 C68 1.3900 . ?
C67 C72 1.3900 . ?
C67 H67 0.9500 . ?
C68 C69 1.3900 . ?
C68 H68 0.9500 . ?
C69 C70 1.3900 . ?
C69 H69 0.9500 . ?
C70 C71 1.3900 . ?
C70 H70 0.9500 . ?
C71 C72 1.3900 . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
K1 C18 3.038(5) 1_545 ?
K1 C19 3.049(5) 1_545 ?
K1 C29 3.154(5) 1_545 ?
K1 C26 3.159(5) 1_545 ?
K1 C27 3.229(6) 1_545 ?
K1 C28 3.244(6) 1_545 ?
