#------------------------------------------------------------------------------
#$Date: 2016-03-05 02:39:19 +0200 (Sat, 05 Mar 2016) $
#$Revision: 177582 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/04/1100433.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_1100433
loop_
_publ_author_name
'Hill, Christof'
'Bosold, Ferdinand'
'Harms, Klaus'
'Lohrenz, John C. W.'
'Marsch, Michael'
'Schmieczek, Michael'
'Boche, Gernot'
_publ_section_title
;
 Carbene Structure of Stable Acyl (Formyl) Anion Equivalents
;
_journal_coden_ASTM              CHBRFW
_journal_issue                   9
_journal_name_full               'Chemische Berichte/Recueil'
_journal_page_first              1201
_journal_page_last               1212
_journal_paper_doi               10.1002/cber.19971300907
_journal_volume                  130
_journal_year                    1997
_chemical_formula_sum            'C72 H124 Li16 N16 O8'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 102.120(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.232(1)
_cell_length_b                   26.330(2)
_cell_length_c                   14.157(1)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1100433
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x,1/2-y,1/2+z
3 -x,-y,-z
4 -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
N1 N 0.3361(2) 0.34412(8) 1.0035(2)
N2 N 0.2271(2) 0.35233(10) 1.1066(2)
C1 C 0.3055(2) 0.37757(11) 1.0670(2)
C2 C 0.2768(2) 0.29914(11) 1.0040(2)
C3 C 0.2093(3) 0.30447(13) 1.0679(3)
C4 C 0.1670(3) 0.3748(2) 1.1741(3)
H1 H 0.1907(16) 0.4102(3) 1.1863(15)
H2 H 0.1832(17) 0.3558(6) 1.2349(7)
H3 H 0.0865(3) 0.3737(9) 1.1467(8)
C5 C 0.2929(3) 0.25477(12) 0.9423(3)
C6 C 0.2884(5) 0.2717(2) 0.8385(3)
H4 H 0.2991(29) 0.2421(3) 0.7992(6)
H5 H 0.3478(18) 0.2965(10) 0.8374(4)
H6 H 0.2156(11) 0.2872(12) 0.8122(9)
C7 C 0.4072(4) 0.2308(2) 0.9798(4)
H7 H 0.4161(12) 0.2013(8) 0.9400(16)
H8 H 0.4131(11) 0.2200(11) 1.0470(9)
H9 H 0.4658(4) 0.2557(4) 0.9765(23)
C8 C 0.2024(4) 0.2153(2) 0.9441(4)
H10 H 0.2171(19) 0.1850(6) 0.9084(24)
H11 H 0.1293(6) 0.2294(5) 0.9140(25)
H12 H 0.2027(21) 0.2059(11) 1.0112(5)
N3 N 0.6336(2) 0.35509(8) 0.9458(2)
N4 N 0.6311(2) 0.34311(9) 0.7929(2)
C9 C 0.5800(2) 0.36932(10) 0.8554(2)
C10 C 0.7180(2) 0.32015(10) 0.9386(2)
C11 C 0.7161(3) 0.31298(11) 0.8441(2)
C12 C 0.6030(3) 0.34773(15) 0.6889(2)
H13 H 0.5807(21) 0.3145(3) 0.6602(2)
H14 H 0.6681(8) 0.3601(9) 0.6657(3)
H15 H 0.5410(15) 0.3717(8) 0.6703(3)
C13 C 0.7927(2) 0.29566(11) 1.0244(2)
C14 C 0.8883(3) 0.26695(12) 0.9927(3)
H16 H 0.9332(12) 0.2491(7) 1.0483(4)
H17 H 0.9357(11) 0.2912(2) 0.9672(15)
H18 H 0.8571(3) 0.2423(6) 0.9423(12)
C15 C 0.8446(3) 0.33621(13) 1.0979(2)
H19 H 0.8930(15) 0.31985(14) 1.1535(8)
H20 H 0.7850(3) 0.3549(6) 1.1196(12)
H21 H 0.8889(15) 0.3598(5) 1.0677(5)
C16 C 0.7254(3) 0.25841(14) 1.0716(3)
H22 H 0.7744(6) 0.2426(7) 1.1275(12)
H23 H 0.6936(18) 0.2321(6) 1.0249(6)
H24 H 0.6649(14) 0.2766(2) 1.0929(17)
N5 N 0.7835(2) 0.55804(9) 1.1979(2)
N6 N 0.7377(2) 0.58204(10) 1.3313(2)
C17 C 0.7009(2) 0.55302(11) 1.2495(2)
C18 C 0.8674(3) 0.58951(11) 1.2471(2)
C19 C 0.8395(3) 0.60462(13) 1.3302(2)
C20 C 0.6811(3) 0.5865(2) 1.4116(3)
H25 H 0.7284(11) 0.5721(10) 1.4700(5)
H26 H 0.6668(21) 0.6224(2) 1.4227(13)
H27 H 0.6100(11) 0.5681(9) 1.3963(9)
C21 C 0.9740(3) 0.60047(13) 1.2123(2)
C22 C 1.0291(4) 0.6485(2) 1.2639(4)
H28 H 1.0969(17) 0.6566(8) 1.2404(19)
H29 H 0.9767(12) 0.6770(4) 1.2505(21)
H30 H 1.0486(27) 0.6424(5) 1.3337(4)
C23 C 0.9505(3) 0.6085(2) 1.1048(2)
H31 H 1.0203(5) 0.6169(10) 1.0846(4)
H32 H 0.9190(21) 0.5773(4) 1.0721(3)
H33 H 0.8971(17) 0.6364(7) 1.0875(3)
C24 C 1.0556(3) 0.5568(2) 1.2375(3)
H34 H 1.1258(10) 0.5653(5) 1.2181(22)
H35 H 1.0704(21) 0.5508(8) 1.3073(4)
H36 H 1.0236(12) 0.5262(4) 1.2034(19)
N7 N 0.7120(2) 0.42437(8) 1.2408(2)
N8 N 0.6223(2) 0.35352(8) 1.2513(2)
C25 C 0.6174(2) 0.39767(10) 1.1994(2)
C26 C 0.7735(3) 0.39567(11) 1.3160(2)
C27 C 0.7181(3) 0.35197(13) 1.3221(2)
C28 C 0.5357(3) 0.31429(12) 1.2354(3)
H37 H 0.5708(3) 0.28071(12) 1.2388(16)
H38 H 0.4911(12) 0.3169(5) 1.2852(10)
H39 H 0.4871(12) 0.3189(5) 1.1716(7)
C29 C 0.8847(3) 0.41305(12) 1.3750(2)
C30 C 0.9605(7) 0.3661(3) 1.4072(7)
H40 H 0.9694(38) 0.3468(12) 1.3501(7)
H41 H 1.0339(17) 0.3775(3) 1.4428(35)
H42 H 0.9259(24) 0.3445(11) 1.4490(33)
C31 C 0.9492(8) 0.4451(3) 1.3109(7)
H43 H 0.9115(27) 0.4779(8) 1.2954(33)
H44 H 1.0261(15) 0.4509(17) 1.3462(16)
H45 H 0.9502(38) 0.4267(9) 1.2510(17)
C32 C 0.8724(10) 0.4448(4) 1.4603(6)
H46 H 0.8384(47) 0.4243(8) 1.5044(22)
H47 H 0.9462(11) 0.4566(19) 1.4943(26)
H48 H 0.8246(42) 0.4741(13) 1.4381(7)
C33? C 0.0894(14) 0.6200(6) 0.5330(11)
H49? H 0.0240(64) 0.6063(28) 0.4882(40)
H50? H 0.1539(42) 0.6198(37) 0.5020(47)
H51? H 0.074(10) 0.6549(12) 0.5504(16)
C34? C 0.0298(11) 0.5876(6) 0.6831(12)
H52? H 0.0546(35) 0.5668(29) 0.7411(35)
H53? H -0.0402(24) 0.5738(34) 0.6452(25)
H54? H 0.0177(58) 0.6226(7) 0.7021(58)
C35? C 0.1313(13) 0.5338(5) 0.5859(9)
H55? H 0.0611(21) 0.5224(13) 0.5443(47)
H56? H 0.1528(67) 0.5101(8) 0.6401(9)
H57? H 0.1901(45) 0.5348(8) 0.5485(48)
O1 O 0.47228(14) 0.44142(6) 0.98226(12)
O2 O 0.5178(2) 0.47164(8) 1.36917(14)
O3 O 0.45185(15) 0.49478(6) 1.17614(12)
C36 C 0.5553(4) 0.4377(2) 1.4487(2)
H58 H 0.6340(8) 0.4447(7) 1.4774(13)
H59 H 0.5100(16) 0.4428(8) 1.4974(9)
H60 H 0.5476(22) 0.4026(2) 1.4256(4)
C37 C 0.4050(3) 0.46221(13) 1.3209(2)
H61 H 0.3971(3) 0.42672(13) 1.2973(2)
H62 H 0.3542(3) 0.46731(13) 1.3660(2)
C38 C 0.3755(3) 0.49813(11) 1.2378(2)
H63 H 0.3752(3) 0.53328(11) 1.2625(2)
H64 H 0.2994(3) 0.49032(11) 1.2007(2)
O4 O 0.71808(14) 0.47887(7) 1.03387(13)
C39 C 0.8111(3) 0.47061(12) 0.9907(2)
H65 H 0.7953(7) 0.4421(5) 0.9455(11)
H66 H 0.8253(11) 0.5013(3) 0.9559(13)
H67 H 0.8771(5) 0.4628(8) 1.0410(3)
Li1 Li 0.4656(4) 0.3699(2) 0.9577(3)
Li2 Li 0.4547(4) 0.4259(2) 1.1124(3)
Li3 Li 0.6253(4) 0.4172(2) 1.0364(3)
Li4 Li 0.7644(4) 0.4828(2) 1.1662(3)
Li5 Li 0.5715(4) 0.4955(2) 0.9627(3)
Li6 Li 0.5954(4) 0.4841(2) 1.2598(3)
Li7 Li 0.3103(4) 0.4410(2) 0.9507(3)
Li8 Li 0.4790(4) 0.4391(2) 0.8462(3)
H68 H 0.7354(26) 0.3258(13) 1.3616(23)
H69 H 0.8778(28) 0.6304(13) 1.3849(25)
H70 H 0.7583(25) 0.2924(11) 0.8105(22)
H71 H 0.1578(29) 0.2816(13) 1.0839(23)
C17B* C 0.2991(2) 0.44698(11) 0.7505(2)
N5B* N 0.2165(2) 0.44196(9) 0.8021(2)
C18B* C 0.1326(3) 0.41049(11) 0.7529(2)
C19B* C 0.1605(3) 0.39538(13) 0.6698(2)
N6B* N 0.2623(2) 0.41796(10) 0.6687(2)
Li4B* Li 0.2356(4) 0.5172(2) 0.8338(3)
Li7B* Li 0.6897(4) 0.5590(2) 1.0493(3)
N1B* N 0.6639(2) 0.65588(8) 0.9965(2)
C1B* C 0.6945(2) 0.62243(11) 0.9330(2)
N2B* N 0.7729(2) 0.64767(10) 0.8934(2)
C3B* C 0.7907(3) 0.69553(13) 0.9321(3)
C2B* C 0.7232(2) 0.70086(11) 0.9960(2)
Li1B* Li 0.5344(4) 0.6301(2) 1.0423(3)
Li2B* Li 0.5453(4) 0.5741(2) 0.8876(3)
C25B* C 0.3826(2) 0.60233(10) 0.8006(2)
N7B* N 0.2880(2) 0.57563(8) 0.7592(2)
C26B* C 0.2265(3) 0.60433(11) 0.6840(2)
C27B* C 0.2819(3) 0.64803(13) 0.6779(2)
N8B* N 0.3777(2) 0.64648(8) 0.7487(2)
Li3B* Li 0.3747(4) 0.5828(2) 0.9636(3)
N3B* N 0.3664(2) 0.64491(8) 1.0542(2)
C9B* C 0.4200(2) 0.63068(10) 1.1446(2)
N4B* N 0.3689(2) 0.65689(9) 1.2071(2)
C11B* C 0.2839(3) 0.68702(11) 1.1559(2)
C10B* C 0.2820(2) 0.67985(10) 1.0614(2)
Li8B* Li 0.5210(4) 0.5609(2) 1.1538(3)
Li5B* Li 0.4285(4) 0.5045(2) 1.0373(3)
O1B* O 0.52772(14) 0.55858(6) 1.01774(12)
O4B* O 0.28192(14) 0.52113(7) 0.96613(13)
C39B* C 0.1889(3) 0.52939(12) 1.0093(2)
H65B* H 0.2047(7) 0.5579(5) 1.0545(11)
H66B* H 0.1747(11) 0.4987(3) 1.0441(13)
H67B* H 0.1229(5) 0.5372(8) 0.9590(3)
Li6B* Li 0.4046(4) 0.5159(2) 0.7402(3)
O2B* O 0.4822(2) 0.52836(8) 0.63083(14)
C36B* C 0.4447(4) 0.5623(2) 0.5513(2)
H58B* H 0.3660(8) 0.5553(7) 0.5226(13)
H59B* H 0.4900(16) 0.5572(8) 0.5026(9)
H60B* H 0.4524(22) 0.5974(2) 0.5744(4)
C37B* C 0.5950(3) 0.53779(13) 0.6791(2)
H61B* H 0.6029(3) 0.57328(13) 0.7027(2)
H62B* H 0.6458(3) 0.53269(13) 0.6340(2)
C38B* C 0.6245(3) 0.50187(11) 0.7622(2)
O3B* O 0.54815(15) 0.50522(6) 0.82386(12)
H63B* H 0.6248(3) 0.46672(11) 0.7375(2)
H64B* H 0.7006(3) 0.50968(11) 0.7993(2)
H43B* H 0.0885(27) 0.5221(8) 0.7046(33)
C31B* C 0.0508(8) 0.5549(3) 0.6891(7)
C29B* C 0.1153(3) 0.58695(12) 0.6250(2)
C30B* C 0.0395(7) 0.6339(3) 0.5928(7)
H40B* H 0.0306(38) 0.6532(12) 0.6499(7)
H41B* H -0.0339(17) 0.6225(3) 0.5572(35)
C32B* C 0.1276(10) 0.5552(4) 0.5397(6)
H46B* H 0.1616(47) 0.5757(8) 0.4956(22)
H47B* H 0.0538(11) 0.5434(19) 0.5057(26)
H48B* H 0.1754(42) 0.5259(13) 0.5619(7)
H44B* H -0.0261(15) 0.5491(17) 0.6538(16)
H45B* H 0.0498(38) 0.5733(9) 0.7490(17)
C13B* C 0.2073(2) 0.70434(11) 0.9756(2)
C14B* C 0.1117(3) 0.73305(12) 1.0073(3)
H16B* H 0.0668(12) 0.7509(7) 0.9517(4)
H17B* H 0.0643(11) 0.7088(2) 1.0328(15)
H18B* H 0.1429(3) 0.7577(6) 1.0577(12)
C15B* C 0.1554(3) 0.66379(13) 0.9021(2)
H19B* H 0.1070(15) 0.68015(14) 0.8465(8)
H20B* H 0.2150(3) 0.6451(6) 0.8804(12)
H21B* H 0.1111(15) 0.6402(5) 0.9323(5)
C16B* C 0.2746(3) 0.74159(14) 0.9284(3)
H22B* H 0.2256(6) 0.7574(7) 0.8725(12)
H23B* H 0.3064(18) 0.7679(6) 0.9751(6)
H24B* H 0.3351(14) 0.7234(2) 0.9071(17)
H70B* H 0.2417(25) 0.7076(11) 1.1895(22)
C12B* C 0.3970(3) 0.65227(15) 1.3111(2)
H13B* H 0.4193(21) 0.6855(3) 1.3398(2)
H14B* H 0.3319(8) 0.6399(9) 1.3343(3)
H15B* H 0.4590(15) 0.6283(8) 1.3297(3)
C28B* C 0.4643(3) 0.68571(12) 0.7646(3)
H37B* H 0.4292(3) 0.71929(12) 0.7612(16)
H38B* H 0.5089(12) 0.6831(5) 0.7148(10)
H39B* H 0.5129(12) 0.6811(5) 0.8284(7)
H68B* H 0.2646(26) 0.6742(13) 0.6384(23)
C5B* C 0.7071(3) 0.74523(12) 1.0577(3)
C6B* C 0.7116(5) 0.7283(2) 1.1615(3)
H4B* H 0.7009(29) 0.7579(3) 1.2008(6)
H5B* H 0.6522(18) 0.7035(10) 1.1626(4)
H6B* H 0.7844(11) 0.7128(12) 1.1878(9)
C7B* C 0.5928(4) 0.7692(2) 1.0202(4)
H7B* H 0.5839(12) 0.7987(8) 1.0600(16)
H8B* H 0.5869(11) 0.7800(11) 0.9530(9)
H9B* H 0.5342(4) 0.7443(4) 1.0235(23)
C8B* C 0.7976(4) 0.7847(2) 1.0559(4)
H10B* H 0.7829(19) 0.8150(6) 1.0916(24)
H11B* H 0.8707(6) 0.7706(5) 1.0860(25)
H12B* H 0.7973(21) 0.7941(11) 0.9888(5)
H71B* H 0.8422(29) 0.7184(13) 0.9161(23)
C4B* C 0.8330(3) 0.6252(2) 0.8259(3)
H1B* H 0.8093(16) 0.5898(3) 0.8137(15)
H2B* H 0.8168(17) 0.6442(6) 0.7651(7)
H3B* H 0.9135(3) 0.6263(9) 0.8533(8)
C20B* C 0.3189(3) 0.4135(2) 0.5884(3)
H25B* H 0.2716(11) 0.4279(10) 0.5300(5)
H26B* H 0.3332(21) 0.3776(2) 0.5773(13)
H27B* H 0.3900(11) 0.4319(9) 0.6037(9)
H69B* H 0.1222(28) 0.3696(13) 0.6151(25)
C21B* C 0.0260(3) 0.39953(13) 0.7877(2)
C22B* C -0.0291(4) 0.3515(2) 0.7361(4)
H28B* H -0.0969(17) 0.3434(8) 0.7596(19)
H29B* H 0.0233(12) 0.3230(4) 0.7495(21)
H30B* H -0.0486(27) 0.3576(5) 0.6663(4)
C23B* C 0.0495(3) 0.3915(2) 0.8952(2)
H31B* H -0.0203(5) 0.3831(10) 0.9154(4)
H32B* H 0.0810(21) 0.4227(4) 0.9279(3)
H33B* H 0.1029(17) 0.3636(7) 0.9125(3)
C24B* C -0.0556(3) 0.4432(2) 0.7625(3)
H34B* H -0.1258(10) 0.4347(5) 0.7819(22)
H35B* H -0.0704(21) 0.4492(8) 0.6927(4)
H36B* H -0.0236(12) 0.4738(4) 0.7966(19)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Li 1.67
N 0.59
O 0.55
