
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge
# Structural Database, then it will include bibliographic, chemical,
# crystal, experimental, refinement or atomic coordinate data resulting
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_CSD_CIF_BEVLIZ
_audit_creation_date 2013-05-17
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD BEVLIZ
_database_code_depnum_ccdc_archive 'CCDC 915855'
_chemical_formula_sum 'C62 H84 B2 Cl1 Li1 O4'
_chemical_formula_moiety
;
C41 H41 B2 1-,C16 H32 Li1 O4 1+,C5 H11 Cl1
;
_journal_coden_Cambridge 179
_journal_volume 52
_journal_year 2013
_journal_page_first 3760
_journal_name_full 'Angew.Chem.,Int.Ed. '
loop_
_publ_author_name
"A.Iida"
"S.Saito"
"T.Sasamori"
"S.Yamaguchi"
_chemical_name_systematic
;
tetrakis(Tetrahydrofuran)-lithium 
dimesityl(η²-5-mesityl-5H-dibenzo(b,f)borepine-10,11-diyl)borate 
1-chloropentane solvate
;
_chemical_name_common
;
PDB Chemical Component code: 7CL
;
_cell_volume   5635.831
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.128
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 123
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0842
_refine_ls_wR_factor_gt 0.0842
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21'
_symmetry_Int_Tables_number 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,-z
_cell_length_a 12.9819(4)
_cell_length_b 30.2091(7)
_cell_length_c 14.4830(5)
_cell_angle_alpha 90
_cell_angle_beta 97.1355(9)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
B 0.83
Cl 0.99
Li 1.28
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
B1 B -0.9912(6) 0.1192(3) 0.4701(5)
C1 C -0.9082(5) 0.1472(2) 0.4273(4)
C2 C -0.8294(5) 0.1240(2) 0.3887(4)
H1 H -0.83010 0.09260 0.39110
C3 C -0.7516(5) 0.1443(3) 0.3476(5)
H2 H -0.70010 0.12720 0.32290
C4 C -0.7498(5) 0.1900(3) 0.3432(4)
H3 H -0.69810 0.20450 0.31350
C5 C -0.8229(5) 0.2142(3) 0.3817(4)
H4 H -0.82030 0.24560 0.37840
C6 C -0.9014(5) 0.1943(2) 0.4257(4)
C7 C -0.9758(5) 0.2221(2) 0.4643(4)
C8 C -1.0626(5) 0.2161(2) 0.5018(5)
C9 C -1.1182(5) 0.1789(2) 0.5319(4)
C10 C -1.2056(5) 0.1874(2) 0.5789(4)
H5 H -1.22660 0.21720 0.58640
C11 C -1.2616(5) 0.1534(2) 0.6144(5)
H6 H -1.31860 0.15990 0.64750
C12 C -1.2325(5) 0.1096(3) 0.6004(5)
H7 H -1.27110 0.08590 0.62230
C13 C -1.1472(5) 0.1008(2) 0.5545(4)
H8 H -1.12830 0.07080 0.54650
C14 C -1.0868(5) 0.1344(2) 0.5190(4)
C15 C -0.9749(5) 0.0666(2) 0.4673(5)
C16 C -0.9249(5) 0.0437(2) 0.5446(5)
C17 C -0.9098(5) -0.0014(2) 0.5409(5)
H9 H -0.87470 -0.01600 0.59380
C18 C -0.9446(6) -0.0265(3) 0.4617(5)
C19 C -0.9940(5) -0.0038(2) 0.3857(5)
H10 H -1.01880 -0.01970 0.33080
C20 C -1.0082(5) 0.0420(2) 0.3878(5)
C21 C -0.8892(6) 0.0681(3) 0.6335(5)
H11 H -0.85520 0.04730 0.67960
H12 H -0.94910 0.08150 0.65760
H13 H -0.83990 0.09130 0.62130
C22 C -0.9278(7) -0.0758(3) 0.4580(6)
H14 H -0.95740 -0.08710 0.39700
H15 H -0.96170 -0.09030 0.50670
H16 H -0.85320 -0.08220 0.46780
C23 C -1.0639(5) 0.0648(3) 0.3006(5)
H17 H -1.06840 0.09670 0.31210
H18 H -1.13400 0.05260 0.28630
H19 H -1.02480 0.05980 0.24780
B2 B -1.0283(6) 0.2680(3) 0.4937(5)
C24 C -1.0783(5) 0.2989(2) 0.4092(4)
C25 C -1.1779(5) 0.2933(2) 0.3582(5)
C26 C -1.2135(6) 0.3203(3) 0.2827(5)
H20 H -1.28010 0.31480 0.24970
C27 C -1.1551(6) 0.3550(3) 0.2543(5)
C28 C -1.0588(6) 0.3616(3) 0.3039(5)
H21 H -1.01750 0.38550 0.28710
C29 C -1.0191(5) 0.3343(2) 0.3784(4)
C30 C -1.2518(5) 0.2578(3) 0.3840(5)
H22 H -1.21920 0.24140 0.43820
H23 H -1.26820 0.23750 0.33150
H24 H -1.31590 0.27170 0.39910
C31 C -1.1931(7) 0.3842(3) 0.1720(5)
H25 H -1.26290 0.37480 0.14570
H26 H -1.14580 0.38160 0.12460
H27 H -1.19530 0.41500 0.19260
C32 C -0.9107(5) 0.3436(3) 0.4251(5)
H28 H -0.88170 0.36890 0.39480
H29 H -0.86680 0.31750 0.41990
H30 H -0.91320 0.35040 0.49100
C33 C -0.9883(5) 0.2915(2) 0.5929(5)
C34 C -0.8849(5) 0.2872(2) 0.6399(4)
C35 C -0.8577(6) 0.3079(2) 0.7255(5)
H31 H -0.78910 0.30410 0.75580
C36 C -0.9268(6) 0.3340(3) 0.7689(4)
C37 C -1.0266(5) 0.3375(3) 0.7232(5)
H32 H -1.07570 0.35500 0.75030
C38 C -1.0577(5) 0.3163(2) 0.6390(4)
C39 C -0.7998(6) 0.2625(3) 0.6011(5)
H33 H -0.73640 0.26380 0.64540
H34 H -0.78680 0.27610 0.54220
H35 H -0.82050 0.23160 0.59020
C40 C -0.8919(6) 0.3564(3) 0.8604(5)
H36 H -0.81830 0.35000 0.87930
H37 H -0.93300 0.34530 0.90790
H38 H -0.90170 0.38850 0.85360
C41 C -1.1709(5) 0.3217(2) 0.5990(5)
H39 H -1.18350 0.30620 0.53920
H40 H -1.18680 0.35320 0.58970
H41 H -1.21540 0.30910 0.64220
B3 B -0.5269(6) 0.1572(3) 0.9991(5)
C42 C -0.4327(5) 0.1417(2) 0.9513(4)
C43 C -0.3729(5) 0.1750(2) 0.9152(5)
H42 H -0.39160 0.20500 0.92420
C44 C -0.2897(6) 0.1670(3) 0.8683(5)
H43 H -0.25240 0.19070 0.84480
C45 C -0.2606(5) 0.1227(3) 0.8556(5)
H44 H -0.20320 0.11640 0.82310
C46 C -0.3133(5) 0.0895(2) 0.8892(4)
H45 H -0.29170 0.05990 0.88050
C47 C -0.4009(5) 0.0972(2) 0.9375(4)
C48 C -0.4575(5) 0.0597(2) 0.9671(4)
C49 C -0.5439(5) 0.0530(2) 1.0056(4)
C50 C -0.6172(5) 0.0813(2) 1.0449(4)
C51 C -0.6965(5) 0.0606(2) 1.0861(4)
H46 H -0.69890 0.02920 1.08820
C52 C -0.7718(5) 0.0851(3) 1.1239(5)
H47 H -0.82550 0.07060 1.15120
C53 C -0.7673(5) 0.1309(3) 1.1214(5)
H48 H -0.81750 0.14790 1.14820
C54 C -0.6916(5) 0.1517(3) 1.0808(4)
H49 H -0.69170 0.18310 1.07900
C55 C -0.6119(5) 0.1286(2) 1.0407(4)
C56 C -0.5424(5) 0.2096(2) 1.0066(4)
C57 C -0.5064(5) 0.2318(2) 1.0894(5)
C58 C -0.5239(5) 0.2773(3) 1.0969(5)
H50 H -0.50070 0.29190 1.15370
C59 C -0.5742(5) 0.3016(2) 1.0235(5)
C60 C -0.6080(5) 0.2799(2) 0.9421(5)
H51 H -0.64180 0.29610 0.89090
C61 C -0.5935(5) 0.2338(2) 0.9329(4)
C62 C -0.4535(6) 0.2067(3) 1.1716(5)
H52 H -0.44720 0.17550 1.15480
H53 H -0.49450 0.20920 1.22380
H54 H -0.38420 0.21920 1.18960
C63 C -0.5919(6) 0.3511(3) 1.0344(6)
H55 H -0.56370 0.36030 1.09740
H56 H -0.66650 0.35730 1.02420
H57 H -0.55690 0.36740 0.98880
C64 C -0.6322(6) 0.2114(3) 0.8424(5)
H58 H -0.66550 0.23340 0.79860
H59 H -0.68260 0.18850 0.85340
H60 H -0.57360 0.19790 0.81630
B4 B -0.4895(6) 0.0090(3) 0.9758(6)
C65 C -0.5300(5) -0.0161(2) 0.8770(4)
C66 C -0.4585(6) -0.0429(2) 0.8350(5)
C67 C -0.4890(6) -0.0657(2) 0.7514(5)
H61 H -0.44010 -0.08400 0.72610
C68 C -0.5885(6) -0.0621(3) 0.7050(5)
C69 C -0.6570(6) -0.0353(3) 0.7450(5)
H62 H -0.72530 -0.03190 0.71380
C70 C -0.6310(5) -0.0129(2) 0.8282(5)
C71 C -0.3482(5) -0.0466(2) 0.8753(5)
H63 H -0.31120 -0.06570 0.83580
H64 H -0.34410 -0.05940 0.93780
H65 H -0.31640 -0.01710 0.87900
C72 C -0.6214(6) -0.0862(3) 0.6138(5)
H66 H -0.56280 -0.10350 0.59660
H67 H -0.64310 -0.06460 0.56480
H68 H -0.67940 -0.10610 0.62130
C73 C -0.7139(5) 0.0131(3) 0.8665(5)
H69 H -0.68530 0.02690 0.92540
H70 H -0.77110 -0.00670 0.87720
H71 H -0.73980 0.03620 0.82200
C74 C -0.4400(5) -0.0226(2) 1.0628(5)
C75 C -0.3408(5) -0.0169(2) 1.1135(5)
C76 C -0.3052(6) -0.0430(3) 1.1884(5)
H72 H -0.23790 -0.03750 1.22020
C77 C -0.3644(6) -0.0772(3) 1.2193(5)
C78 C -0.4626(6) -0.0833(3) 1.1680(5)
H73 H -0.50470 -0.10690 1.18530
C79 C -0.5009(5) -0.0572(2) 1.0946(4)
C80 C -0.2662(5) 0.0185(3) 1.0871(5)
H74 H -0.20180 0.01730 1.13030
H75 H -0.29820 0.04770 1.09050
H76 H -0.25050 0.01320 1.02360
C81 C -0.3252(6) -0.1061(3) 1.2999(5)
H77 H -0.25550 -0.09640 1.32580
H78 H -0.32230 -0.13680 1.27890
H79 H -0.37200 -0.10390 1.34780
C82 C -0.6072(5) -0.0665(2) 1.0466(5)
H80 H -0.62410 -0.04510 0.99600
H81 H -0.65780 -0.06390 1.09120
H82 H -0.60940 -0.09650 1.02090
Li1 Li -1.033(1) 0.2332(4) 0.9960(8)
O1 O -0.9886(4) 0.2034(2) 0.8927(3)
C83 C -0.9025(8) 0.1737(4) 0.9078(6)
H83 H -0.90830 0.15480 0.96280
H84 H -0.83650 0.19040 0.91850
C84 C -0.9050(8) 0.1458(4) 0.8220(6)
H85 H -0.83600 0.13320 0.81500
H86 H -0.95680 0.12170 0.82090
C85 C -0.9368(8) 0.1801(3) 0.7507(5)
H87 H -0.97090 0.16640 0.69280
H88 H -0.87570 0.19720 0.73610
C86 C -1.0125(6) 0.2101(3) 0.7939(5)
H89 H -1.00220 0.24140 0.77730
H90 H -1.08520 0.20160 0.77240
O2 O -1.1631(3) 0.26172(16) 0.9665(3)
C87 C -1.1749(6) 0.2894(2) 0.8852(5)
H91 H -1.20970 0.27300 0.83080
H92 H -1.10650 0.29980 0.87050
C88 C -1.2406(6) 0.3279(3) 0.9091(5)
H93 H -1.28150 0.34030 0.85270
H94 H -1.19740 0.35160 0.94130
C89 C -1.3106(5) 0.3067(3) 0.9732(5)
H95 H -1.37040 0.29170 0.93740
H96 H -1.33640 0.32890 1.01510
C90 C -1.2379(5) 0.2737(3) 1.0272(5)
H97 H -1.20310 0.28730 1.08510
H98 H -1.27680 0.24730 1.04390
O3 O -0.9376(3) 0.27710(17) 1.0551(3)
C91 C -0.9654(6) 0.3191(3) 1.0935(5)
H99 H -1.01280 0.31450 1.14120
H100 H -1.00040 0.33840 1.04390
C92 C -0.8656(7) 0.3398(4) 1.1362(6)
H101 H -0.87660 0.35930 1.18910
H102 H -0.83220 0.35700 1.08990
C93 C -0.8028(7) 0.2992(4) 1.1684(7)
H103 H -0.72740 0.30560 1.17490
H104 H -0.82130 0.28830 1.22860
C94 C -0.8319(6) 0.2671(3) 1.0938(6)
H105 H -0.78490 0.26960 1.04530
H106 H -0.82730 0.23660 1.11900
O4 O -1.0322(3) 0.18920(17) 1.0948(3)
C95 C -1.0833(6) 0.1483(3) 1.0800(5)
H107 H -1.03550 0.12360 1.10010
H108 H -1.10910 0.14440 1.01320
C96 C -1.1743(6) 0.1495(3) 1.1385(5)
H109 H -1.23880 0.15970 1.10100
H110 H -1.18650 0.11990 1.16460
C97 C -1.1377(6) 0.1827(3) 1.2160(5)
H111 H -1.18680 0.20780 1.21570
H112 H -1.13090 0.16830 1.27780
C98 C -1.0332(6) 0.1981(3) 1.1921(5)
H113 H -1.02390 0.23010 1.20480
H114 H -0.97650 0.18180 1.22960
Li2 Li -0.4887(9) 0.0414(4) 0.4745(7)
O5 O -0.4866(4) 0.08468(17) 0.3765(3)
C99 C -0.4343(6) 0.1272(3) 0.3876(5)
H115 H -0.40890 0.13280 0.45390
H116 H -0.48160 0.15150 0.36410
C100 C -0.3471(6) 0.1234(3) 0.3322(6)
H117 H -0.28390 0.11280 0.37130
H118 H -0.33200 0.15240 0.30510
C101 C -0.3821(5) 0.0898(3) 0.2550(6)
H119 H -0.38750 0.10380 0.19280
H120 H -0.33360 0.06450 0.25680
C102 C -0.4890(6) 0.0752(3) 0.2784(5)
H121 H -0.54500 0.09210 0.24130
H122 H -0.50000 0.04330 0.26600
O6 O -0.3592(4) 0.01248(17) 0.5076(3)
C103 C -0.3498(6) -0.0163(3) 0.5883(5)
H123 H -0.41900 -0.02720 0.59980
H124 H -0.31810 -0.00010 0.64420
C104 C -0.2815(6) -0.0543(3) 0.5666(6)
H125 H -0.32270 -0.07850 0.53400
H126 H -0.24140 -0.06620 0.62380
C105 C -0.2101(6) -0.0323(3) 0.5032(6)
H127 H -0.15140 -0.01690 0.54010
H128 H -0.18240 -0.05430 0.46200
C106 C -0.2812(5) 0.0000(3) 0.4481(5)
H129 H -0.24200 0.02640 0.43160
H130 H -0.31450 -0.01390 0.39000
O7 O -0.5310(4) 0.07307(19) 0.5787(3)
C107 C -0.5081(7) 0.0661(3) 0.6768(5)
H131 H -0.43470 0.07330 0.69830
H132 H -0.52110 0.03480 0.69270
C108 C -0.5793(8) 0.0964(4) 0.7205(6)
H133 H -0.63950 0.07970 0.73830
H134 H -0.54220 0.11030 0.77700
C109 C -0.6139(8) 0.1302(3) 0.6513(6)
H135 H -0.68510 0.14030 0.65820
H136 H -0.56660 0.15600 0.65690
C110 C -0.6112(8) 0.1075(4) 0.5627(6)
H137 H -0.59380 0.12860 0.51470
H138 H -0.67960 0.09400 0.54130
O8 O -0.5844(4) -0.00328(17) 0.4211(3)
C111 C -0.5583(6) -0.0433(3) 0.3785(6)
H139 H -0.52150 -0.06360 0.42530
H140 H -0.51290 -0.03740 0.32980
C112 C -0.6589(7) -0.0633(4) 0.3367(7)
H141 H -0.64890 -0.08260 0.28340
H142 H -0.69140 -0.08060 0.38340
C113 C -0.7226(8) -0.0237(4) 0.3059(7)
H143 H -0.70480 -0.01210 0.24580
H144 H -0.79770 -0.03050 0.29980
C114 C -0.6926(6) 0.0081(3) 0.3829(8)
H145 H -0.69640 0.03890 0.35930
H146 H -0.73940 0.00510 0.43160
Cl1 Cl -0.6397(2) 0.33287(10) 0.38058(19)
C115 C -0.5409(7) 0.2944(4) 0.3748(6)
H147 H -0.55680 0.27650 0.31760
H148 H -0.47490 0.31030 0.37070
C116 C -0.5276(7) 0.2643(4) 0.4573(6)
H149 H -0.47740 0.24080 0.44650
H150 H -0.59490 0.25000 0.46350
C117 C -0.4901(7) 0.2876(3) 0.5464(6)
H151 H -0.54210 0.31020 0.55880
H152 H -0.42470 0.30330 0.53910
C118 C -0.4710(8) 0.2563(4) 0.6310(7)
H153 H -0.41280 0.23610 0.62280
H154 H -0.53380 0.23810 0.63470
C119 C -0.4445(8) 0.2834(4) 0.7247(6)
H155 H -0.43420 0.26290 0.77740
H156 H -0.50200 0.30350 0.73260
H157 H -0.38100 0.30060 0.72190
Cl2 Cl 0.11827(19) -0.06063(10) 1.09066(18)
C120 C 0.0221(7) -0.0206(3) 1.1001(6)
H158 H -0.04460 -0.03560 1.10640
H159 H 0.04150 -0.00270 1.15680
C121 C 0.0082(7) 0.0098(3) 1.0149(7)
H160 H -0.04220 0.03320 1.02570
H161 H 0.07540 0.02450 1.00950
C122 C -0.0283(6) -0.0124(3) 0.9236(6)
H162 H -0.09320 -0.02880 0.92960
H163 H 0.02460 -0.03420 0.90970
C123 C -0.0482(7) 0.0201(3) 0.8419(6)
H164 H -0.10010 0.04210 0.85690
H165 H 0.01710 0.03620 0.83610
C124 C -0.0843(9) 0.0005(4) 0.7537(6)
H166 H -0.09440 0.02360 0.70610
H167 H -0.15040 -0.01470 0.75770
H168 H -0.03290 -0.02090 0.73720
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
B1 C1 1.558 1_555 1_555
C1 C2 1.411 1_555 1_555
C2 H1 0.949 1_555 1_555
C3 C2 1.378 1_555 1_555
H2 C3 0.949 1_555 1_555
C4 C3 1.382 1_555 1_555
H3 C4 0.948 1_555 1_555
C5 C4 1.370 1_555 1_555
H4 C5 0.951 1_555 1_555
C6 C1 1.426 1_555 1_555
C7 C6 1.444 1_555 1_555
C8 C7 1.323 1_555 1_555
C9 C8 1.433 1_555 1_555
C10 C9 1.417 1_555 1_555
H5 C10 0.951 1_555 1_555
C11 C10 1.393 1_555 1_555
H6 C11 0.951 1_555 1_555
C12 C11 1.398 1_555 1_555
H7 C12 0.951 1_555 1_555
C13 C12 1.386 1_555 1_555
H8 C13 0.950 1_555 1_555
C14 B1 1.572 1_555 1_555
C15 B1 1.604 1_555 1_555
C16 C15 1.405 1_555 1_555
C17 C16 1.378 1_555 1_555
H9 C17 0.950 1_555 1_555
C18 C17 1.402 1_555 1_555
C19 C18 1.385 1_555 1_555
H10 C19 0.950 1_555 1_555
C20 C15 1.393 1_555 1_555
C21 C16 1.506 1_555 1_555
H11 C21 0.981 1_555 1_555
H12 C21 0.979 1_555 1_555
H13 C21 0.980 1_555 1_555
C22 C18 1.507 1_555 1_555
H14 C22 0.980 1_555 1_555
H15 C22 0.980 1_555 1_555
H16 C22 0.980 1_555 1_555
C23 C20 1.538 1_555 1_555
H17 C23 0.981 1_555 1_555
H18 C23 0.980 1_555 1_555
H19 C23 0.981 1_555 1_555
B2 C7 1.625 1_555 1_555
C24 B2 1.610 1_555 1_555
C25 C24 1.417 1_555 1_555
C26 C25 1.396 1_555 1_555
H20 C26 0.949 1_555 1_555
C27 C26 1.386 1_555 1_555
C28 C27 1.377 1_555 1_555
H21 C28 0.949 1_555 1_555
C29 C24 1.421 1_555 1_555
C30 C25 1.516 1_555 1_555
H22 C30 0.979 1_555 1_555
H23 C30 0.979 1_555 1_555
H24 C30 0.981 1_555 1_555
C31 C27 1.515 1_555 1_555
H25 C31 0.980 1_555 1_555
H26 C31 0.979 1_555 1_555
H27 C31 0.979 1_555 1_555
C32 C29 1.510 1_555 1_555
H28 C32 0.980 1_555 1_555
H29 C32 0.981 1_555 1_555
H30 C32 0.981 1_555 1_555
C33 B2 1.629 1_555 1_555
C34 C33 1.434 1_555 1_555
C35 C34 1.394 1_555 1_555
H31 C35 0.950 1_555 1_555
C36 C35 1.401 1_555 1_555
C37 C36 1.384 1_555 1_555
H32 C37 0.950 1_555 1_555
C38 C33 1.403 1_555 1_555
C39 C34 1.499 1_555 1_555
H33 C39 0.979 1_555 1_555
H34 C39 0.980 1_555 1_555
H35 C39 0.979 1_555 1_555
C40 C36 1.507 1_555 1_555
H36 C40 0.980 1_555 1_555
H37 C40 0.981 1_555 1_555
H38 C40 0.981 1_555 1_555
C41 C38 1.520 1_555 1_555
H39 C41 0.980 1_555 1_555
H40 C41 0.979 1_555 1_555
H41 C41 0.980 1_555 1_555
B3 C42 1.551 1_555 1_555
C42 C43 1.410 1_555 1_555
C43 H42 0.951 1_555 1_555
C44 C43 1.367 1_555 1_555
H43 C44 0.951 1_555 1_555
C45 C44 1.409 1_555 1_555
H44 C45 0.949 1_555 1_555
C46 C45 1.339 1_555 1_555
H45 C46 0.950 1_555 1_555
C47 C42 1.428 1_555 1_555
C48 C47 1.444 1_555 1_555
C49 C48 1.329 1_555 1_555
C50 C49 1.447 1_555 1_555
C51 C50 1.400 1_555 1_555
H46 C51 0.950 1_555 1_555
C52 C51 1.391 1_555 1_555
H47 C52 0.950 1_555 1_555
C53 C52 1.385 1_555 1_555
H48 C53 0.950 1_555 1_555
C54 C53 1.360 1_555 1_555
H49 C54 0.949 1_555 1_555
C55 B3 1.579 1_555 1_555
C56 B3 1.601 1_555 1_555
C57 C56 1.402 1_555 1_555
C58 C57 1.400 1_555 1_555
H50 C58 0.949 1_555 1_555
C59 C58 1.387 1_555 1_555
C60 C59 1.372 1_555 1_555
H51 C60 0.949 1_555 1_555
C61 C56 1.392 1_555 1_555
C62 C57 1.504 1_555 1_555
H52 C62 0.979 1_555 1_555
H53 C62 0.980 1_555 1_555
H54 C62 0.981 1_555 1_555
C63 C59 1.524 1_555 1_555
H55 C63 0.980 1_555 1_555
H56 C63 0.979 1_555 1_555
H57 C63 0.980 1_555 1_555
C64 C61 1.505 1_555 1_555
H58 C64 0.981 1_555 1_555
H59 C64 0.979 1_555 1_555
H60 C64 0.979 1_555 1_555
B4 C48 1.596 1_555 1_555
C65 B4 1.647 1_555 1_555
C66 C65 1.424 1_555 1_555
C67 C66 1.406 1_555 1_555
H61 C67 0.949 1_555 1_555
C68 C67 1.384 1_555 1_555
C69 C68 1.382 1_555 1_555
H62 C69 0.949 1_555 1_555
C70 C65 1.413 1_555 1_555
C71 C66 1.482 1_555 1_555
H63 C71 0.979 1_555 1_555
H64 C71 0.980 1_555 1_555
H65 C71 0.981 1_555 1_555
C72 C68 1.522 1_555 1_555
H66 C72 0.980 1_555 1_555
H67 C72 0.979 1_555 1_555
H68 C72 0.980 1_555 1_555
C73 C70 1.494 1_555 1_555
H69 C73 0.980 1_555 1_555
H70 C73 0.981 1_555 1_555
H71 C73 0.981 1_555 1_555
C74 B4 1.646 1_555 1_555
C75 C74 1.412 1_555 1_555
C76 C75 1.374 1_555 1_555
H72 C76 0.950 1_555 1_555
C77 C76 1.394 1_555 1_555
C78 C77 1.406 1_555 1_555
H73 C78 0.951 1_555 1_555
C79 C74 1.421 1_555 1_555
C80 C75 1.523 1_555 1_555
H74 C80 0.981 1_555 1_555
H75 C80 0.979 1_555 1_555
H76 C80 0.980 1_555 1_555
C81 C77 1.495 1_555 1_555
H77 C81 0.980 1_555 1_555
H78 C81 0.978 1_555 1_555
H79 C81 0.980 1_555 1_555
C82 C79 1.493 1_555 1_555
H80 C82 0.981 1_555 1_555
H81 C82 0.980 1_555 1_555
H82 C82 0.979 1_555 1_555
Li1 O1 1.896 1_555 1_555
O1 C83 1.429 1_555 1_555
C83 H83 0.990 1_555 1_555
H84 C83 0.990 1_555 1_555
C84 C83 1.499 1_555 1_555
H85 C84 0.990 1_555 1_555
H86 C84 0.990 1_555 1_555
C85 C84 1.485 1_555 1_555
H87 C85 0.989 1_555 1_555
H88 C85 0.991 1_555 1_555
C86 O1 1.440 1_555 1_555
H89 C86 0.989 1_555 1_555
H90 C86 0.990 1_555 1_555
O2 Li1 1.897 1_555 1_555
C87 O2 1.437 1_555 1_555
H91 C87 0.991 1_555 1_555
H92 C87 0.990 1_555 1_555
C88 C87 1.508 1_555 1_555
H93 C88 0.991 1_555 1_555
H94 C88 0.990 1_555 1_555
C89 C88 1.519 1_555 1_555
H95 C89 0.988 1_555 1_555
H96 C89 0.990 1_555 1_555
C90 O2 1.435 1_555 1_555
H97 C90 0.991 1_555 1_555
H98 C90 0.990 1_555 1_555
O3 Li1 1.940 1_555 1_555
C91 O3 1.449 1_555 1_555
H99 C91 0.990 1_555 1_555
H100 C91 0.991 1_555 1_555
C92 C91 1.501 1_555 1_555
H101 C92 0.991 1_555 1_555
H102 C92 0.990 1_555 1_555
C93 C92 1.514 1_555 1_555
H103 C93 0.991 1_555 1_555
H104 C93 0.989 1_555 1_555
C94 O3 1.448 1_555 1_555
H105 C94 0.989 1_555 1_555
H106 C94 0.990 1_555 1_555
O4 Li1 1.952 1_555 1_555
C95 O4 1.406 1_555 1_555
H107 C95 0.991 1_555 1_555
H108 C95 0.991 1_555 1_555
C96 C95 1.537 1_555 1_555
H109 C96 0.989 1_555 1_555
H110 C96 0.991 1_555 1_555
C97 C96 1.536 1_555 1_555
H111 C97 0.990 1_555 1_555
H112 C97 0.989 1_555 1_555
C98 O4 1.436 1_555 1_555
H113 C98 0.989 1_555 1_555
H114 C98 0.990 1_555 1_555
Li2 O5 1.932 1_555 1_555
O5 C99 1.452 1_555 1_555
C99 H115 0.990 1_555 1_555
H116 C99 0.990 1_555 1_555
C100 C99 1.471 1_555 1_555
H117 C100 0.990 1_555 1_555
H118 C100 0.989 1_555 1_555
C101 C100 1.536 1_555 1_555
H119 C101 0.990 1_555 1_555
H120 C101 0.989 1_555 1_555
C102 O5 1.446 1_555 1_555
H121 C102 0.990 1_555 1_555
H122 C102 0.987 1_555 1_555
O6 Li2 1.902 1_555 1_555
C103 O6 1.450 1_555 1_555
H123 C103 0.990 1_555 1_555
H124 C103 0.991 1_555 1_555
C104 C103 1.507 1_555 1_555
H125 C104 0.990 1_555 1_555
H126 C104 0.990 1_555 1_555
C105 C104 1.535 1_555 1_555
H127 C105 0.991 1_555 1_555
H128 C105 0.990 1_555 1_555
C106 O6 1.458 1_555 1_555
H129 C106 0.991 1_555 1_555
H130 C106 0.990 1_555 1_555
O7 Li2 1.924 1_555 1_555
C107 O7 1.431 1_555 1_555
H131 C107 0.989 1_555 1_555
H132 C107 0.993 1_555 1_555
C108 C107 1.496 1_555 1_555
H133 C108 0.991 1_555 1_555
H134 C108 0.990 1_555 1_555
C109 C108 1.462 1_555 1_555
H135 C109 0.990 1_555 1_555
H136 C109 0.989 1_555 1_555
C110 O7 1.470 1_555 1_555
H137 C110 0.990 1_555 1_555
H138 C110 0.991 1_555 1_555
O8 Li2 1.930 1_555 1_555
C111 O8 1.417 1_555 1_555
H139 C111 0.992 1_555 1_555
H140 C111 0.990 1_555 1_555
C112 C111 1.497 1_555 1_555
H141 C112 0.989 1_555 1_555
H142 C112 0.990 1_555 1_555
C113 C112 1.491 1_555 1_555
H143 C113 0.992 1_555 1_555
H144 C113 0.990 1_555 1_555
C114 O8 1.485 1_555 1_555
H145 C114 0.990 1_555 1_555
H146 C114 0.991 1_555 1_555
Cl1 C115 1.741 1_555 1_555
C115 H147 0.989 1_555 1_555
H148 C115 0.990 1_555 1_555
C116 C115 1.494 1_555 1_555
H149 C116 0.989 1_555 1_555
H150 C116 0.989 1_555 1_555
C117 C116 1.497 1_555 1_555
H151 C117 0.992 1_555 1_555
H152 C117 0.990 1_555 1_555
C118 C117 1.543 1_555 1_555
H153 C118 0.990 1_555 1_555
H154 C118 0.990 1_555 1_555
C119 C118 1.586 1_555 1_555
H155 C119 0.979 1_555 1_555
H156 C119 0.980 1_555 1_555
H157 C119 0.980 1_555 1_555
Cl2 C120 1.756 1_555 1_555
C120 H158 0.991 1_555 1_555
H159 C120 0.989 1_555 1_555
C121 C120 1.531 1_555 1_555
H160 C121 0.989 1_555 1_555
H161 C121 0.991 1_555 1_555
C122 C121 1.506 1_555 1_555
H162 C122 0.990 1_555 1_555
H163 C122 0.990 1_555 1_555
C123 C122 1.535 1_555 1_555
H164 C123 0.990 1_555 1_555
H165 C123 0.990 1_555 1_555
C124 C123 1.433 1_555 1_555
H166 C124 0.978 1_555 1_555
H167 C124 0.981 1_555 1_555
H168 C124 0.980 1_555 1_555
C5 C6 1.403 1_555 1_555
C8 B2 1.638 1_555 1_555
C9 C14 1.424 1_555 1_555
C13 C14 1.418 1_555 1_555
C19 C20 1.397 1_555 1_555
C28 C29 1.404 1_555 1_555
C37 C38 1.392 1_555 1_555
C46 C47 1.426 1_555 1_555
C49 B4 1.590 1_555 1_555
C50 C55 1.432 1_555 1_555
C54 C55 1.430 1_555 1_555
C60 C61 1.414 1_555 1_555
C69 C70 1.387 1_555 1_555
C78 C79 1.367 1_555 1_555
C85 C86 1.527 1_555 1_555
C89 C90 1.521 1_555 1_555
C93 C94 1.466 1_555 1_555
C97 C98 1.514 1_555 1_555
C101 C102 1.534 1_555 1_555
C105 C106 1.503 1_555 1_555
C109 C110 1.459 1_555 1_555
C113 C114 1.487 1_555 1_555
#END

data_CSD_CIF_CICFAX
_audit_creation_date 2013-07-07
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD CICFAX
_database_code_depnum_ccdc_archive 'CCDC 909317'
_chemical_formula_sum 'C21 H50 B3 N7 Si2'
_chemical_formula_moiety
;
C21 H50 B3 N7 Si2
;
_journal_coden_Cambridge 4
_journal_volume 135
_journal_year 2013
_journal_page_first 1903
_journal_name_full 'J.Am.Chem.Soc. '
loop_
_publ_author_name
"H.Braunschweig"
"A.Damme"
"R.D.Dewhurst"
"S.Ghosh"
"T.Kramer"
"B.Pfaffinger"
"K.Radacki"
"A.Vargas"
_chemical_name_systematic
;
N-(2,3-bis[bis(dimethylamino)boranyl]-1H-boriren-1-yl-1-(1,3-dimethyl-1H-imida
zol-3-ium-2-yl))-1,1,1-trimethyl-N-(trimethylsilyl)silanamine
;
_cell_volume   3019.382
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.076
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 100
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0368
_refine_ls_wR_factor_gt 0.0368
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/c'
_symmetry_Int_Tables_number 14
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
_cell_length_a 16.0641(12)
_cell_length_b 11.2963(9)
_cell_length_c 16.6406(14)
_cell_angle_alpha 90
_cell_angle_beta 90.811(3)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
B 0.83
N 0.68
Si 1.20
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.75903(9) 0.95414(13) -0.05750(8)
N1 N 0.71421(8) 0.87229(11) -0.09931(7)
C2 C 0.74002(11) 0.86537(15) -0.17795(10)
H1 H 0.71800 0.81490 -0.21870
C3 C 0.80192(11) 0.94344(15) -0.18571(10)
H2 H 0.83220 0.95910 -0.23320
N2 N 0.81353(8) 0.99710(11) -0.11193(7)
C4 C 0.64474(10) 0.80203(15) -0.06944(10)
H3 H 0.64000 0.81360 -0.01130
H4 H 0.65460 0.71810 -0.08070
H5 H 0.59300 0.82730 -0.09630
C5 C 0.87968(10) 1.08179(15) -0.09488(10)
H6 H 0.85530 1.15730 -0.07820
H7 H 0.91260 1.09390 -0.14330
H8 H 0.91570 1.05120 -0.05160
B1 B 0.75133(10) 0.99461(14) 0.03607(9)
C6 C 0.79336(9) 0.91113(13) 0.10147(8)
C7 C 0.71023(9) 0.90409(12) 0.09701(8)
N3 N 0.74674(7) 1.13297(11) 0.04265(7)
Si1 Si 0.66416(3) 1.20552(4) -0.00374(2)
Si2 Si 0.81632(3) 1.20990(4) 0.10264(3)
C8 C 0.58394(10) 1.09871(15) -0.04095(11)
H9 H 0.60420 1.05880 -0.08910
H10 H 0.53240 1.14140 -0.05410
H11 H 0.57300 1.03980 0.00080
C9 C 0.69564(11) 1.29530(18) -0.09294(11)
H12 H 0.73640 1.35520 -0.07610
H13 H 0.64650 1.33440 -0.11630
H14 H 0.72050 1.24330 -0.13320
C10 C 0.60925(11) 1.31035(15) 0.06529(11)
H15 H 0.58980 1.26710 0.11250
H16 H 0.56150 1.34580 0.03690
H17 H 0.64780 1.37290 0.08250
C11 C 0.91643(10) 1.12869(16) 0.12289(11)
H18 H 0.90970 1.07610 0.16920
H19 H 0.96090 1.18590 0.13450
H20 H 0.93090 1.08170 0.07560
C12 C 0.77408(13) 1.24929(18) 0.20344(10)
H21 H 0.73090 1.31000 0.19700
H22 H 0.81920 1.27980 0.23790
H23 H 0.75000 1.17870 0.22820
C13 C 0.84657(11) 1.35581(15) 0.05629(12)
H24 H 0.87030 1.34180 0.00320
H25 H 0.88790 1.39520 0.09090
H26 H 0.79720 1.40620 0.05070
B2 B 0.86321(10) 0.85239(15) 0.15348(11)
N4 N 0.91955(8) 0.77303(12) 0.11491(8)
N5 N 0.86975(8) 0.87643(12) 0.23774(8)
C14 C 0.9615(1) 0.67342(15) 0.15363(12)
H27 H 0.94720 0.67140 0.21070
H28 H 1.02190 0.68230 0.14840
H29 H 0.94360 0.59950 0.12780
C15 C 0.92110(11) 0.76258(17) 0.02791(11)
H30 H 0.88860 0.69320 0.01110
H31 H 0.97880 0.75350 0.01050
H32 H 0.89700 0.83400 0.00350
C16 C 0.94543(12) 0.86710(18) 0.28588(12)
H33 H 0.99120 0.84050 0.25190
H34 H 0.93710 0.80980 0.32930
H35 H 0.95910 0.94460 0.30890
C17 C 0.80485(11) 0.93553(16) 0.28279(10)
H36 H 0.75460 0.94260 0.24910
H37 H 0.82400 1.01460 0.29880
H38 H 0.79230 0.88920 0.33090
B3 B 0.64102(10) 0.83549(15) 0.1420(1)
N6 N 0.63531(7) 0.70908(11) 0.13387(8)
N7 N 0.58498(7) 0.90072(11) 0.19090(7)
C18 C 0.70415(10) 0.63653(14) 0.10629(10)
H39 H 0.68970 0.60200 0.05390
H40 H 0.71500 0.57300 0.14510
H41 H 0.75410 0.68570 0.10130
C19 C 0.55967(10) 0.63928(15) 0.13960(12)
H42 H 0.51220 0.69200 0.14830
H43 H 0.56490 0.58400 0.18480
H44 H 0.55090 0.59480 0.08970
C20 C 0.53149(10) 0.85327(15) 0.25284(10)
H45 H 0.54450 0.76940 0.26150
H46 H 0.47310 0.86140 0.23580
H47 H 0.54080 0.89710 0.30300
C21 C 0.58133(10) 1.02913(14) 0.18758(9)
H48 H 0.62140 1.05820 0.14840
H49 H 0.59500 1.06180 0.24070
H50 H 0.52510 1.05400 0.17140
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
C1 N1 1.358 1_555 1_555
N1 C2 1.381 1_555 1_555
C2 H1 0.950 1_555 1_555
C3 C2 1.337 1_555 1_555
H2 C3 0.950 1_555 1_555
N2 C1 1.358 1_555 1_555
C4 N1 1.462 1_555 1_555
H3 C4 0.980 1_555 1_555
H4 C4 0.980 1_555 1_555
H5 C4 0.981 1_555 1_555
C5 N2 1.455 1_555 1_555
H6 C5 0.980 1_555 1_555
H7 C5 0.980 1_555 1_555
H8 C5 0.980 1_555 1_555
B1 C1 1.629 1_555 1_555
C6 B1 1.584 1_555 1_555
C7 B1 1.590 1_555 1_555
N3 B1 1.569 1_555 1_555
Si1 N3 1.732 1_555 1_555
Si2 N3 1.723 1_555 1_555
C8 Si1 1.865 1_555 1_555
H9 C8 0.979 1_555 1_555
H10 C8 0.980 1_555 1_555
H11 C8 0.980 1_555 1_555
C9 Si1 1.873 1_555 1_555
H12 C9 0.980 1_555 1_555
H13 C9 0.980 1_555 1_555
H14 C9 0.980 1_555 1_555
C10 Si1 1.878 1_555 1_555
H15 C10 0.980 1_555 1_555
H16 C10 0.981 1_555 1_555
H17 C10 0.980 1_555 1_555
C11 Si2 1.878 1_555 1_555
H18 C11 0.980 1_555 1_555
H19 C11 0.981 1_555 1_555
H20 C11 0.980 1_555 1_555
C12 Si2 1.872 1_555 1_555
H21 C12 0.980 1_555 1_555
H22 C12 0.980 1_555 1_555
H23 C12 0.980 1_555 1_555
C13 Si2 1.886 1_555 1_555
H24 C13 0.980 1_555 1_555
H25 C13 0.980 1_555 1_555
H26 C13 0.980 1_555 1_555
B2 C6 1.556 1_555 1_555
N4 B2 1.432 1_555 1_555
N5 B2 1.431 1_555 1_555
C14 N4 1.457 1_555 1_555
H27 C14 0.980 1_555 1_555
H28 C14 0.981 1_555 1_555
H29 C14 0.980 1_555 1_555
C15 N4 1.453 1_555 1_555
H30 C15 0.980 1_555 1_555
H31 C15 0.980 1_555 1_555
H32 C15 0.980 1_555 1_555
C16 N5 1.450 1_555 1_555
H33 C16 0.981 1_555 1_555
H34 C16 0.981 1_555 1_555
H35 C16 0.979 1_555 1_555
C17 N5 1.455 1_555 1_555
H36 C17 0.980 1_555 1_555
H37 C17 0.980 1_555 1_555
H38 C17 0.980 1_555 1_555
B3 C7 1.556 1_555 1_555
N6 B3 1.437 1_555 1_555
N7 B3 1.427 1_555 1_555
C18 N6 1.456 1_555 1_555
H39 C18 0.980 1_555 1_555
H40 C18 0.979 1_555 1_555
H41 C18 0.980 1_555 1_555
C19 N6 1.453 1_555 1_555
H42 C19 0.980 1_555 1_555
H43 C19 0.980 1_555 1_555
H44 C19 0.979 1_555 1_555
C20 N7 1.454 1_555 1_555
H45 C20 0.980 1_555 1_555
H46 C20 0.980 1_555 1_555
H47 C20 0.980 1_555 1_555
C21 N7 1.453 1_555 1_555
H48 C21 0.979 1_555 1_555
H49 C21 0.980 1_555 1_555
H50 C21 0.980 1_555 1_555
C3 N2 1.380 1_555 1_555
C6 C7 1.339 1_555 1_555
#END

data_CSD_CIF_CICFEB
_audit_creation_date 2013-07-07
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD CICFEB
_database_code_depnum_ccdc_archive 'CCDC 909316'
_chemical_formula_sum 'C37 H41 B1 N2'
_chemical_formula_moiety
;
C31 H35 B1 N2,C6 H6
;
_journal_coden_Cambridge 4
_journal_volume 135
_journal_year 2013
_journal_page_first 1903
_journal_name_full 'J.Am.Chem.Soc. '
loop_
_publ_author_name
"H.Braunschweig"
"A.Damme"
"R.D.Dewhurst"
"S.Ghosh"
"T.Kramer"
"B.Pfaffinger"
"K.Radacki"
"A.Vargas"
_chemical_name_systematic
;
(1,3-Dimethyl-1H-imidazol-3-ium-2-yl)(mesityl)(1-mesityl-2-phenylethene-1,2-di
yl)boron benzene solvate
;
_cell_volume   1529.758
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.139
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 100
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0437
_refine_ls_wR_factor_gt 0.0437
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 8.8762(4)
_cell_length_b 11.8267(6)
_cell_length_c 15.1722(8)
_cell_angle_alpha 85.547(2)
_cell_angle_beta 77.086(2)
_cell_angle_gamma 80.498(2)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
B 0.83
N 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
B1 B 0.86761(16) 0.30991(12) 0.67160(9)
C1 C 0.77420(14) 0.42639(11) 0.71940(8)
C2 C 0.74612(14) 0.33039(10) 0.76530(8)
C3 C 0.64742(14) 0.29091(11) 0.84843(8)
C4 C 0.61556(16) 0.35120(12) 0.92777(9)
H1 H 0.65940 0.41920 0.92800
C5 C 0.52067(17) 0.31311(13) 1.00627(9)
H2 H 0.50170 0.35420 1.06000
C6 C 0.45346(17) 0.21539(13) 1.00660(9)
H3 H 0.38720 0.19010 1.06020
C7 C 0.48310(16) 0.15465(12) 0.92855(10)
H4 H 0.43640 0.08790 0.92840
C8 C 0.58098(15) 0.19124(11) 0.85059(9)
H5 H 0.60320 0.14780 0.79780
C9 C 0.81660(14) 0.24936(11) 0.59341(8)
C10 C 0.74147(14) 0.30899(11) 0.52678(8)
C11 C 0.68792(14) 0.24937(11) 0.46701(8)
H6 H 0.63820 0.29150 0.42270
C12 C 0.70515(15) 0.13037(12) 0.47031(9)
C13 C 0.78213(15) 0.07133(11) 0.53430(9)
H7 H 0.79680 -0.01020 0.53730
C14 C 0.83830(14) 0.12839(11) 0.59424(8)
C15 C 0.71802(16) 0.43826(11) 0.51807(9)
H8 H 0.69220 0.46350 0.45940
H9 H 0.81430 0.46580 0.52230
H10 H 0.63230 0.46950 0.56680
C16 C 0.64271(18) 0.06799(13) 0.40638(10)
H11 H 0.64690 -0.01320 0.42600
H12 H 0.70650 0.07470 0.34510
H13 H 0.53420 0.10190 0.40660
C17 C 0.92382(16) 0.05691(11) 0.66034(9)
H14 H 0.91640 -0.02420 0.65640
H15 H 0.87640 0.08130 0.72200
H16 H 1.03400 0.06740 0.64540
C18 C 0.72252(14) 0.55017(11) 0.72580(8)
C19 C 0.83322(15) 0.62457(11) 0.72005(8)
C20 C 0.78347(16) 0.74101(11) 0.73186(9)
H17 H 0.85920 0.79000 0.72930
C21 C 0.62564(17) 0.78819(11) 0.74736(9)
C22 C 0.51800(16) 0.71447(11) 0.74985(8)
H18 H 0.41020 0.74540 0.75870
C23 C 0.56241(15) 0.59677(11) 0.73991(8)
C24 C 1.00500(16) 0.57707(12) 0.70333(10)
H19 H 1.06620 0.64050 0.69150
H20 H 1.03270 0.52860 0.65080
H21 H 1.02780 0.53120 0.75670
C25 C 0.57495(19) 0.91491(12) 0.76185(10)
H22 H 0.59790 0.95790 0.70380
H23 H 0.63170 0.93960 0.80360
H24 H 0.46230 0.92950 0.78760
C26 C 0.43935(15) 0.52096(12) 0.74589(10)
H25 H 0.47490 0.46410 0.69910
H26 H 0.34180 0.56800 0.73680
H27 H 0.42130 0.48150 0.80570
C27 C 1.05164(14) 0.28379(10) 0.67187(9)
N1 N 1.17186(12) 0.27854(9) 0.59862(7)
C28 C 1.31390(16) 0.26241(12) 0.62459(10)
H28 H 1.41470 0.25610 0.58570
C29 C 1.28164(16) 0.25733(12) 0.7152(1)
H29 H 1.35560 0.24700 0.75290
N2 N 1.12098(13) 0.26982(9) 0.74379(8)
C30 C 1.15730(16) 0.28688(12) 0.50404(9)
H30 H 1.12670 0.21600 0.48900
H31 H 1.25790 0.29810 0.46470
H32 H 1.07760 0.35210 0.49510
C31 C 1.04133(17) 0.26464(14) 0.83914(9)
H33 H 0.98760 0.34130 0.85710
H34 H 1.11830 0.23760 0.87640
H35 H 0.96480 0.21160 0.84780
C32 C 0.16113(18) 0.47466(15) 0.9763(1)
H36 H 0.27190 0.45720 0.95990
C33 C 0.08407(19) 0.57030(15) 0.93769(11)
H37 H 0.14180 0.61880 0.89500
C34 C -0.07747(19) 0.59521(16) 0.96145(11)
H38 H -0.13060 0.66070 0.93470
C35 C 0.8862(3) -0.0070(3) -0.0464(2)
H39 H 0.80740 -0.01270 -0.07840
C36 C 0.8576(2) 0.0652(2) 0.0198(2)
H40 H 0.75850 0.11220 0.03440
C37 C 0.9711(4) 0.0731(2) 0.0684(2)
H41 H 0.94910 0.12420 0.11660
C32A C -0.16113(18) 0.52534(15) 1.0237(1)
H36A H -0.27190 0.54280 1.04010
C33A C -0.08407(19) 0.42970(15) 1.06231(11)
H37A H -0.14180 0.38120 1.10500
C34A C 0.07747(19) 0.40479(16) 1.03855(11)
H38A H 0.13060 0.33930 1.06530
C35A C 1.1138(3) 0.0070(3) 0.0464(2)
H39A H 1.19260 0.01270 0.07840
C36A C 1.1424(2) -0.0652(2) -0.0198(2)
H40A H 1.24150 -0.11220 -0.03440
C37A C 1.0289(4) -0.0731(2) -0.0684(2)
H41A H 1.05090 -0.12420 -0.11660
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
B1 C1 1.619 1_555 1_555
C1 C2 1.315 1_555 1_555
C2 B1 1.589 1_555 1_555
C3 C2 1.458 1_555 1_555
C4 C3 1.397 1_555 1_555
H1 C4 0.950 1_555 1_555
C5 C4 1.387 1_555 1_555
H2 C5 0.950 1_555 1_555
C6 C5 1.385 1_555 1_555
H3 C6 0.950 1_555 1_555
C7 C6 1.385 1_555 1_555
H4 C7 0.951 1_555 1_555
C8 C3 1.398 1_555 1_555
H5 C8 0.951 1_555 1_555
C9 B1 1.614 1_555 1_555
C10 C9 1.414 1_555 1_555
C11 C10 1.396 1_555 1_555
H6 C11 0.950 1_555 1_555
C12 C11 1.389 1_555 1_555
C13 C12 1.390 1_555 1_555
H7 C13 0.950 1_555 1_555
C14 C9 1.411 1_555 1_555
C15 C10 1.508 1_555 1_555
H8 C15 0.980 1_555 1_555
H9 C15 0.980 1_555 1_555
H10 C15 0.980 1_555 1_555
C16 C12 1.510 1_555 1_555
H11 C16 0.980 1_555 1_555
H12 C16 0.979 1_555 1_555
H13 C16 0.980 1_555 1_555
C17 C14 1.514 1_555 1_555
H14 C17 0.980 1_555 1_555
H15 C17 0.980 1_555 1_555
H16 C17 0.980 1_555 1_555
C18 C1 1.464 1_555 1_555
C19 C18 1.408 1_555 1_555
C20 C19 1.388 1_555 1_555
H17 C20 0.950 1_555 1_555
C21 C20 1.394 1_555 1_555
C22 C21 1.389 1_555 1_555
H18 C22 0.950 1_555 1_555
C23 C18 1.412 1_555 1_555
C24 C19 1.507 1_555 1_555
H19 C24 0.980 1_555 1_555
H20 C24 0.980 1_555 1_555
H21 C24 0.980 1_555 1_555
C25 C21 1.510 1_555 1_555
H22 C25 0.980 1_555 1_555
H23 C25 0.980 1_555 1_555
H24 C25 0.980 1_555 1_555
C26 C23 1.507 1_555 1_555
H25 C26 0.980 1_555 1_555
H26 C26 0.980 1_555 1_555
H27 C26 0.980 1_555 1_555
C27 B1 1.612 1_555 1_555
N1 C27 1.355 1_555 1_555
C28 N1 1.383 1_555 1_555
H28 C28 0.950 1_555 1_555
C29 C28 1.339 1_555 1_555
H29 C29 0.951 1_555 1_555
N2 C27 1.355 1_555 1_555
C30 N1 1.464 1_555 1_555
H30 C30 0.980 1_555 1_555
H31 C30 0.980 1_555 1_555
H32 C30 0.980 1_555 1_555
C31 N2 1.463 1_555 1_555
H33 C31 0.980 1_555 1_555
H34 C31 0.980 1_555 1_555
H35 C31 0.980 1_555 1_555
C32 H36 0.950 1_555 1_555
C33 C32 1.382 1_555 1_555
H37 C33 0.950 1_555 1_555
C34 C33 1.385 1_555 1_555
H38 C34 0.950 1_555 1_555
C35 H39 0.950 1_555 1_555
C36 C35 1.323 1_555 1_555
H40 C36 0.950 1_555 1_555
C37 C36 1.393 1_555 1_555
H41 C37 0.951 1_555 1_555
C32A C34 1.376 1_555 1_555
H36A C32A 0.950 1_555 1_555
C33A C32A 1.382 1_555 1_555
H37A C33A 0.950 1_555 1_555
C34A C32 1.376 1_555 1_555
H38A C34A 0.950 1_555 1_555
C35A C37 1.361 1_555 1_555
H39A C35A 0.950 1_555 1_555
C36A C35A 1.323 1_555 1_555
H40A C36A 0.950 1_555 1_555
C37A C35 1.361 1_555 1_555
H41A C37A 0.951 1_555 1_555
C7 C8 1.388 1_555 1_555
C13 C14 1.393 1_555 1_555
C22 C23 1.393 1_555 1_555
C29 N2 1.381 1_555 1_555
C33A C34A 1.385 1_555 1_555
C36A C37A 1.393 1_555 1_555
#END

data_CSD_CIF_CICFIF
_audit_creation_date 2013-07-07
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD CICFIF
_database_code_depnum_ccdc_archive 'CCDC 909315'
_chemical_formula_sum 'C20 H47 B2 N5 Si3'
_chemical_formula_moiety
;
C20 H47 B2 N5 Si3
;
_journal_coden_Cambridge 4
_journal_volume 135
_journal_year 2013
_journal_page_first 1903
_journal_name_full 'J.Am.Chem.Soc. '
loop_
_publ_author_name
"H.Braunschweig"
"A.Damme"
"R.D.Dewhurst"
"S.Ghosh"
"T.Kramer"
"B.Pfaffinger"
"K.Radacki"
"A.Vargas"
_chemical_name_systematic
;
N-(2-[bis(dimethylamino)boranyl]-3-(trimethylsilyl)-1H-boriren-1-yl-1-(1,3-dim
ethyl-1H-imidazol-3-ium-2-yl))-1,1,1-trimethyl-N-(trimethylsilyl)silanamine
;
_cell_volume   1466.855
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.049
_exptl_crystal_description 'plate'
_diffrn_ambient_temperature 100
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0528
_refine_ls_wR_factor_gt 0.0528
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 10.7942(7)
_cell_length_b 11.7520(7)
_cell_length_c 11.9824(7)
_cell_angle_alpha 104.2570(32)
_cell_angle_beta 94.7520(31)
_cell_angle_gamma 91.1370(33)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
B 0.83
N 0.68
Si 1.20
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
B1 B 0.3318(2) 0.76960(19) 0.75406(18)
C1 C 0.30410(18) 0.72248(17) 0.86502(17)
C2 C 0.27236(18) 0.64803(17) 0.76173(17)
B2 B 0.3071(2) 0.7229(2) 0.9952(2)
Si1 Si 0.17947(6) 0.50837(5) 0.71915(5)
C3 C 0.1749(2) 0.4415(2) 0.8449(2)
H1 H 0.25880 0.41980 0.86730
H2 H 0.11920 0.37110 0.82320
H3 H 0.14420 0.49830 0.91000
C4 C 0.0164(2) 0.5384(2) 0.6699(2)
H4 H -0.02350 0.58520 0.73570
H5 H -0.03110 0.46380 0.63840
H6 H 0.01850 0.58190 0.61000
C5 C 0.2406(3) 0.3974(2) 0.5978(2)
H7 H 0.24470 0.43090 0.53090
H8 H 0.18510 0.32700 0.57660
H9 H 0.32400 0.37640 0.62250
N1 N 0.19766(17) 0.74003(16) 1.05479(14)
C6 C 0.0735(2) 0.7337(2) 0.99634(19)
H10 H 0.07840 0.71260 0.91250
H11 H 0.03590 0.81030 1.01930
H12 H 0.02220 0.67410 1.01780
C7 C 0.1947(2) 0.7738(2) 1.17935(18)
H13 H 0.15710 0.70920 1.20500
H14 H 0.14540 0.84370 1.20100
H15 H 0.27980 0.79140 1.21620
N2 N 0.42404(16) 0.70542(15) 1.05306(15)
C8 C 0.4393(2) 0.6421(2) 1.1427(2)
H16 H 0.35750 0.61470 1.15790
H17 H 0.47970 0.69440 1.21360
H18 H 0.49090 0.57450 1.11720
C9 C 0.5419(2) 0.7220(2) 1.00641(19)
H19 H 0.57180 0.64540 0.96780
H20 H 0.60340 0.76160 1.06950
H21 H 0.52970 0.77020 0.95060
C10 C 0.47777(18) 0.77857(18) 0.73639(16)
N3 N 0.55190(15) 0.87825(15) 0.75796(15)
C11 C 0.6741(2) 0.8512(2) 0.7425(2)
H22 H 0.74280 0.90560 0.75250
C12 C 0.6776(2) 0.7351(2) 0.71092(19)
H23 H 0.74940 0.69070 0.69450
N4 N 0.55697(16) 0.69075(16) 0.70637(15)
C13 C 0.5135(2) 0.99766(19) 0.8030(2)
H24 H 0.43980 1.01210 0.75580
H25 H 0.58130 1.05350 0.80040
H26 H 0.49370 1.00780 0.88310
C14 C 0.5216(2) 0.56561(19) 0.6734(2)
H27 H 0.49230 0.54210 0.74000
H28 H 0.59380 0.52040 0.64770
H29 H 0.45490 0.55030 0.61030
N5 N 0.25711(14) 0.86187(14) 0.70648(13)
Si2 Si 0.24340(5) 0.84163(5) 0.55850(5)
C15 C 0.0779(2) 0.8314(2) 0.49638(19)
H30 H 0.03320 0.76790 0.51820
H31 H 0.07500 0.81490 0.41190
H32 H 0.03880 0.90590 0.52650
C16 C 0.3116(3) 0.7014(2) 0.4835(2)
H33 H 0.40220 0.70720 0.50080
H34 H 0.29130 0.68720 0.39980
H35 H 0.27720 0.63620 0.51050
C17 C 0.3238(3) 0.9616(3) 0.5106(2)
H36 H 0.28510 1.03630 0.54130
H37 H 0.31640 0.94350 0.42590
H38 H 0.41190 0.96780 0.53950
Si3 Si 0.16678(5) 0.96055(5) 0.79184(5)
C18 C 0.1621(2) 1.10215(18) 0.74645(19)
H39 H 0.24680 1.13620 0.75280
H40 H 0.11100 1.15710 0.79670
H41 H 0.12600 1.08720 0.66620
C19 C 0.00023(19) 0.9075(2) 0.78152(19)
H42 H -0.04200 0.91330 0.70760
H43 H -0.04120 0.95610 0.84520
H44 H -0.00320 0.82550 0.78630
C20 C 0.2245(2) 1.00124(18) 0.94862(17)
H45 H 0.21760 0.93220 0.98020
H46 H 0.17440 1.06360 0.99040
H47 H 0.31170 1.02920 0.95740
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
B1 C1 1.608 1_555 1_555
C1 C2 1.341 1_555 1_555
C2 B1 1.581 1_555 1_555
B2 C1 1.556 1_555 1_555
Si1 C2 1.843 1_555 1_555
C3 Si1 1.867 1_555 1_555
H1 C3 0.980 1_555 1_555
H2 C3 0.981 1_555 1_555
H3 C3 0.979 1_555 1_555
C4 Si1 1.878 1_555 1_555
H4 C4 0.981 1_555 1_555
H5 C4 0.980 1_555 1_555
H6 C4 0.980 1_555 1_555
C5 Si1 1.873 1_555 1_555
H7 C5 0.980 1_555 1_555
H8 C5 0.980 1_555 1_555
H9 C5 0.980 1_555 1_555
N1 B2 1.423 1_555 1_555
C6 N1 1.452 1_555 1_555
H10 C6 0.980 1_555 1_555
H11 C6 0.981 1_555 1_555
H12 C6 0.980 1_555 1_555
C7 N1 1.450 1_555 1_555
H13 C7 0.979 1_555 1_555
H14 C7 0.980 1_555 1_555
H15 C7 0.981 1_555 1_555
N2 B2 1.432 1_555 1_555
C8 N2 1.450 1_555 1_555
H16 C8 0.980 1_555 1_555
H17 C8 0.980 1_555 1_555
H18 C8 0.980 1_555 1_555
C9 N2 1.460 1_555 1_555
H19 C9 0.980 1_555 1_555
H20 C9 0.980 1_555 1_555
H21 C9 0.980 1_555 1_555
C10 B1 1.612 1_555 1_555
N3 C10 1.363 1_555 1_555
C11 N3 1.380 1_555 1_555
H22 C11 0.950 1_555 1_555
C12 C11 1.325 1_555 1_555
H23 C12 0.950 1_555 1_555
N4 C10 1.352 1_555 1_555
C13 N3 1.456 1_555 1_555
H24 C13 0.980 1_555 1_555
H25 C13 0.981 1_555 1_555
H26 C13 0.980 1_555 1_555
C14 N4 1.460 1_555 1_555
H27 C14 0.980 1_555 1_555
H28 C14 0.980 1_555 1_555
H29 C14 0.980 1_555 1_555
N5 B1 1.554 1_555 1_555
Si2 N5 1.723 1_555 1_555
C15 Si2 1.867 1_555 1_555
H30 C15 0.980 1_555 1_555
H31 C15 0.980 1_555 1_555
H32 C15 0.979 1_555 1_555
C16 Si2 1.869 1_555 1_555
H33 C16 0.980 1_555 1_555
H34 C16 0.981 1_555 1_555
H35 C16 0.980 1_555 1_555
C17 Si2 1.872 1_555 1_555
H36 C17 0.981 1_555 1_555
H37 C17 0.980 1_555 1_555
H38 C17 0.980 1_555 1_555
Si3 N5 1.723 1_555 1_555
C18 Si3 1.874 1_555 1_555
H39 C18 0.980 1_555 1_555
H40 C18 0.981 1_555 1_555
H41 C18 0.979 1_555 1_555
C19 Si3 1.875 1_555 1_555
H42 C19 0.980 1_555 1_555
H43 C19 0.980 1_555 1_555
H44 C19 0.980 1_555 1_555
C20 Si3 1.870 1_555 1_555
H45 C20 0.980 1_555 1_555
H46 C20 0.980 1_555 1_555
H47 C20 0.979 1_555 1_555
C12 N4 1.385 1_555 1_555
#END

data_CSD_CIF_CICFUR
_audit_creation_date 2013-07-07
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD CICFUR
_database_code_depnum_ccdc_archive 'CCDC 909313'
_chemical_formula_sum 'C40 H45 B1 N2'
_chemical_formula_moiety
;
C33 H37 B1 N2,C7 H8
;
_journal_coden_Cambridge 4
_journal_volume 135
_journal_year 2013
_journal_page_first 1903
_journal_name_full 'J.Am.Chem.Soc. '
loop_
_publ_author_name
"H.Braunschweig"
"A.Damme"
"R.D.Dewhurst"
"S.Ghosh"
"T.Kramer"
"B.Pfaffinger"
"K.Radacki"
"A.Vargas"
_chemical_name_systematic
;
(4-(Dimethyliminio)pyridin-1(4H)-yl)(mesityl)(1-mesityl-2-phenylethene-1,2-diy
l)boron toluene solvate
;
_cell_volume   1634.706
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.147
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 100
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0533
_refine_ls_wR_factor_gt 0.0533
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 10.9744(8)
_cell_length_b 11.7456(9)
_cell_length_c 13.8486(11)
_cell_angle_alpha 78.514(4)
_cell_angle_beta 72.072(3)
_cell_angle_gamma 76.311(3)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
B 0.83
N 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
B1 B 0.82385(17) 0.29406(16) 0.16707(14)
C1 C 0.73236(15) 0.41038(14) 0.20829(13)
C2 C 0.71613(15) 0.31010(14) 0.27050(13)
C3 C 0.68148(16) 0.53777(14) 0.19885(12)
C4 C 0.76110(16) 0.61685(15) 0.19669(12)
C5 C 0.71488(17) 0.73771(15) 0.18284(13)
H1 H 0.76910 0.79010 0.18240
C6 C 0.59094(17) 0.78449(15) 0.16952(13)
C7 C 0.51351(17) 0.70574(15) 0.17145(14)
H2 H 0.42880 0.73600 0.16260
C8 C 0.55597(16) 0.58402(15) 0.18594(13)
C9 C 0.89610(17) 0.56855(16) 0.20891(15)
H3 H 0.94010 0.63420 0.20280
H4 H 0.94580 0.51870 0.15550
H5 H 0.89030 0.52130 0.27640
C10 C 0.5428(2) 0.91627(16) 0.15257(16)
H6 H 0.49690 0.94450 0.21870
H7 H 0.48320 0.93400 0.10920
H8 H 0.61720 0.95600 0.11880
C11 C 0.46886(18) 0.50237(16) 0.18445(16)
H9 H 0.43070 0.46740 0.25460
H10 H 0.52040 0.43940 0.14350
H11 H 0.39900 0.54740 0.15420
C12 C 0.63568(16) 0.27302(15) 0.37247(13)
C13 C 0.65351(18) 0.15527(16) 0.41665(14)
H12 H 0.71980 0.09860 0.38040
C14 C 0.5761(2) 0.11941(19) 0.51269(15)
H13 H 0.58880 0.03840 0.54110
C15 C 0.4807(2) 0.20028(19) 0.56725(15)
H14 H 0.42740 0.17540 0.63290
C16 C 0.46345(19) 0.31827(18) 0.52538(15)
H15 H 0.39910 0.37480 0.56320
C17 C 0.53893(17) 0.35448(17) 0.42909(14)
H16 H 0.52510 0.43560 0.40090
C18 C 0.81921(14) 0.23720(14) 0.07200(12)
C19 C 0.80712(15) 0.30651(14) -0.02150(13)
C20 C 0.80879(16) 0.25367(15) -0.10374(13)
H17 H 0.80190 0.30230 -0.16620
C21 C 0.82020(16) 0.13224(15) -0.09721(13)
C22 C 0.83122(16) 0.06362(15) -0.00539(13)
H18 H 0.83870 -0.01960 0.00100
C23 C 0.83157(15) 0.11366(14) 0.07786(13)
C24 C 0.79235(17) 0.43951(15) -0.03538(13)
H19 H 0.80780 0.47030 -0.10840
H20 H 0.85570 0.46040 -0.00850
H21 H 0.70390 0.47400 0.00170
C25 C 0.82524(19) 0.07682(17) -0.18831(15)
H22 H 0.90970 0.07930 -0.23930
H23 H 0.75510 0.12080 -0.21870
H24 H 0.81420 -0.00560 -0.16590
C26 C 0.84372(17) 0.03192(15) 0.17482(13)
H25 H 0.75660 0.02360 0.21930
H26 H 0.88890 0.06490 0.21060
H27 H 0.89360 -0.04580 0.15750
N1 N 0.97325(13) 0.27069(11) 0.17265(10)
C27 C 1.07422(15) 0.27275(13) 0.08694(12)
H28 H 1.05600 0.28310 0.02260
C28 C 1.20135(16) 0.26077(14) 0.08755(13)
H29 H 1.26820 0.26400 0.02480
C29 C 1.23285(16) 0.24364(14) 0.18158(13)
C30 C 1.12696(17) 0.24104(15) 0.27067(13)
H30 H 1.14180 0.22960 0.33630
C31 C 1.00261(17) 0.25502(15) 0.26264(13)
H31 H 0.93330 0.25360 0.32390
N2 N 1.35741(14) 0.22951(13) 0.18557(11)
C32 C 1.46378(16) 0.23202(16) 0.09159(14)
H32 H 1.46740 0.16790 0.05450
H33 H 1.54640 0.22170 0.10860
H34 H 1.44910 0.30820 0.04850
C33 C 1.38748(19) 0.20371(18) 0.28381(15)
H35 H 1.34280 0.26930 0.32360
H36 H 1.48180 0.19370 0.27250
H37 H 1.35800 0.13080 0.32160
C34 C 1.0985(2) 0.6930(2) 0.43930(18)
C35 C 1.0695(3) 0.8066(2) 0.45882(18)
H38 H 1.13270 0.83830 0.47360
C36 C 0.9457(3) 0.8790(3) 0.4574(2)
H39 H 0.92640 0.95850 0.47080
C37 C 0.8561(3) 0.8329(2) 0.43681(19)
H40 H 0.77300 0.88010 0.43610
C38 C 0.8847(3) 0.7174(3) 0.4168(2)
H41 H 0.82170 0.68540 0.40200
C39 C 1.0036(3) 0.6495(3) 0.4184(2)
H42 H 1.02210 0.57020 0.40470
C40 C 1.2274(3) 0.6168(3) 0.4411(3)
H43 H 1.29690 0.65420 0.39160
H44 H 1.23130 0.53930 0.42300
H45 H 1.23890 0.60690 0.50990
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
B1 C1 1.584 1_555 1_555
C1 C2 1.327 1_555 1_555
C2 B1 1.563 1_555 1_555
C3 C1 1.463 1_555 1_555
C4 C3 1.409 1_555 1_555
C5 C4 1.386 1_555 1_555
H1 C5 0.950 1_555 1_555
C6 C5 1.395 1_555 1_555
C7 C6 1.388 1_555 1_555
H2 C7 0.950 1_555 1_555
C8 C3 1.408 1_555 1_555
C9 C4 1.505 1_555 1_555
H3 C9 0.980 1_555 1_555
H4 C9 0.980 1_555 1_555
H5 C9 0.979 1_555 1_555
C10 C6 1.508 1_555 1_555
H6 C10 0.980 1_555 1_555
H7 C10 0.980 1_555 1_555
H8 C10 0.981 1_555 1_555
C11 C8 1.513 1_555 1_555
H9 C11 0.980 1_555 1_555
H10 C11 0.980 1_555 1_555
H11 C11 0.980 1_555 1_555
C12 C2 1.460 1_555 1_555
C13 C12 1.391 1_555 1_555
H12 C13 0.950 1_555 1_555
C14 C13 1.385 1_555 1_555
H13 C14 0.949 1_555 1_555
C15 C14 1.377 1_555 1_555
H14 C15 0.950 1_555 1_555
C16 C15 1.384 1_555 1_555
H15 C16 0.950 1_555 1_555
C17 C12 1.401 1_555 1_555
H16 C17 0.950 1_555 1_555
C18 B1 1.609 1_555 1_555
C19 C18 1.411 1_555 1_555
C20 C19 1.395 1_555 1_555
H17 C20 0.950 1_555 1_555
C21 C20 1.389 1_555 1_555
C22 C21 1.386 1_555 1_555
H18 C22 0.950 1_555 1_555
C23 C18 1.413 1_555 1_555
C24 C19 1.511 1_555 1_555
H19 C24 0.980 1_555 1_555
H20 C24 0.979 1_555 1_555
H21 C24 0.980 1_555 1_555
C25 C21 1.512 1_555 1_555
H22 C25 0.980 1_555 1_555
H23 C25 0.980 1_555 1_555
H24 C25 0.980 1_555 1_555
C26 C23 1.510 1_555 1_555
H25 C26 0.980 1_555 1_555
H26 C26 0.980 1_555 1_555
H27 C26 0.980 1_555 1_555
N1 B1 1.621 1_555 1_555
C27 N1 1.352 1_555 1_555
H28 C27 0.951 1_555 1_555
C28 C27 1.371 1_555 1_555
H29 C28 0.950 1_555 1_555
C29 C28 1.413 1_555 1_555
C30 C29 1.412 1_555 1_555
H30 C30 0.950 1_555 1_555
C31 N1 1.349 1_555 1_555
H31 C31 0.950 1_555 1_555
N2 C29 1.355 1_555 1_555
C32 N2 1.457 1_555 1_555
H32 C32 0.980 1_555 1_555
H33 C32 0.980 1_555 1_555
H34 C32 0.980 1_555 1_555
C33 N2 1.455 1_555 1_555
H35 C33 0.981 1_555 1_555
H36 C33 0.980 1_555 1_555
H37 C33 0.980 1_555 1_555
C34 C35 1.358 1_555 1_555
C35 H38 0.950 1_555 1_555
C36 C35 1.426 1_555 1_555
H39 C36 0.950 1_555 1_555
C37 C36 1.352 1_555 1_555
H40 C37 0.950 1_555 1_555
C38 C37 1.382 1_555 1_555
H41 C38 0.950 1_555 1_555
C39 C34 1.388 1_555 1_555
H42 C39 0.950 1_555 1_555
C40 C34 1.489 1_555 1_555
H43 C40 0.981 1_555 1_555
H44 C40 0.979 1_555 1_555
H45 C40 0.980 1_555 1_555
C7 C8 1.389 1_555 1_555
C16 C17 1.381 1_555 1_555
C22 C23 1.396 1_555 1_555
C30 C31 1.372 1_555 1_555
C38 C39 1.363 1_555 1_555
#END

data_CSD_CIF_CICGEC
_audit_creation_date 2013-07-07
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD CICGEC
_database_code_depnum_ccdc_archive 'CCDC 909311'
_chemical_formula_sum 'C23 H43 B2 N5 Si2'
_chemical_formula_moiety
;
C23 H43 B2 N5 Si2
;
_journal_coden_Cambridge 4
_journal_volume 135
_journal_year 2013
_journal_page_first 1903
_journal_name_full 'J.Am.Chem.Soc. '
loop_
_publ_author_name
"H.Braunschweig"
"A.Damme"
"R.D.Dewhurst"
"S.Ghosh"
"T.Kramer"
"B.Pfaffinger"
"K.Radacki"
"A.Vargas"
_chemical_name_systematic
;
N-(2-[bis(dimethylamino)boranyl]-3-phenyl-1H-boriren-1-yl-1-(1,3-dimethyl-1H-i
midazol-3-ium-2-yl))-1,1,1-trimethyl-N-(trimethylsilyl)silanamine
;
_cell_volume   2782.649
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.116
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 100
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0357
_refine_ls_wR_factor_gt 0.0357
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/c'
_symmetry_Int_Tables_number 14
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
_cell_length_a 12.7499(7)
_cell_length_b 8.9770(5)
_cell_length_c 24.3871(13)
_cell_angle_alpha 90
_cell_angle_beta 94.498(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
B 0.83
N 0.68
Si 1.20
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
B1 B 0.78533(11) 0.54645(18) 0.10981(6)
C1 C 0.80399(10) 0.66507(15) 0.06100(6)
C2 C 0.88055(10) 0.65071(15) 0.10095(5)
N1 N 0.70217(9) 0.56752(14) 0.15282(5)
B2 B 0.76614(12) 0.73966(17) 0.00546(7)
C3 C 0.9857(1) 0.71526(16) 0.11287(6)
C4 C 1.01413(11) 0.84641(16) 0.08666(6)
H1 H 0.96400 0.89450 0.06180
C5 C 1.11383(12) 0.90769(18) 0.09626(7)
H2 H 1.13100 0.99780 0.07860
C6 C 1.18837(12) 0.83655(19) 0.13178(7)
H3 H 1.25700 0.87730 0.13810
C7 C 1.16240(12) 0.7065(2) 0.15783(6)
H4 H 1.21350 0.65760 0.18200
C8 C 1.06152(11) 0.64662(18) 0.14885(6)
H5 H 1.04420 0.55800 0.16740
Si1 Si 0.58097(3) 0.48010(5) 0.140671(16)
C9 C 0.55259(11) 0.42660(19) 0.06684(6)
H6 H 0.57490 0.50710 0.04320
H7 H 0.47690 0.40940 0.05930
H8 H 0.59110 0.33530 0.05930
C10 C 0.46717(12) 0.60209(19) 0.15638(7)
H9 H 0.47530 0.63260 0.19510
H10 H 0.40130 0.54660 0.14940
H11 H 0.46560 0.69070 0.13280
C11 C 0.57038(14) 0.3029(2) 0.18029(8)
H12 H 0.62390 0.23240 0.16970
H13 H 0.50030 0.25970 0.17210
H14 H 0.58140 0.32380 0.21980
Si2 Si 0.72119(3) 0.68297(6) 0.209469(17)
C12 C 0.86208(14) 0.7170(3) 0.23352(8)
H15 H 0.89760 0.62140 0.24090
H16 H 0.86570 0.77670 0.26720
H17 H 0.89680 0.77060 0.20500
C13 C 0.66165(17) 0.8733(2) 0.19903(8)
H18 H 0.69410 0.92390 0.16900
H19 H 0.67400 0.93140 0.23290
H20 H 0.58580 0.86380 0.18970
C14 C 0.66250(14) 0.5959(2) 0.27017(6)
H21 H 0.58730 0.57840 0.26120
H22 H 0.67190 0.66310 0.30190
H23 H 0.69770 0.50100 0.27910
C15 C 0.80297(10) 0.37063(16) 0.09733(6)
N2 N 0.79384(9) 0.29423(13) 0.04922(5)
C16 C 0.81539(12) 0.14488(17) 0.05795(7)
H24 H 0.81370 0.06880 0.03080
C17 C 0.83912(12) 0.12798(18) 0.11225(7)
H25 H 0.85750 0.03760 0.13080
N3 N 0.83175(9) 0.26633(14) 0.13580(5)
C18 C 0.76628(12) 0.35542(16) -0.00546(6)
H26 H 0.74240 0.45860 -0.00210
H27 H 0.70980 0.29580 -0.02410
H28 H 0.82810 0.35300 -0.02690
C19 C 0.85681(13) 0.2968(2) 0.19435(6)
H29 H 0.91580 0.36680 0.19870
H30 H 0.87610 0.20360 0.21350
H31 H 0.79530 0.34020 0.21000
N4 N 0.67233(9) 0.82742(13) 0.00282(5)
C20 C 0.60570(12) 0.83385(18) 0.04845(7)
H32 H 0.63470 0.76880 0.07820
H33 H 0.53460 0.80060 0.03600
H34 H 0.60290 0.93650 0.06200
C21 C 0.63636(12) 0.92831(18) -0.04115(7)
H35 H 0.69060 0.93720 -0.06730
H36 H 0.62260 1.02650 -0.02570
H37 H 0.57150 0.88940 -0.06020
N5 N 0.82105(9) 0.71260(13) -0.04273(5)
C22 C 0.77173(12) 0.69682(18) -0.09837(6)
H38 H 0.69560 0.71140 -0.09800
H39 H 0.78580 0.59690 -0.11220
H40 H 0.80060 0.77150 -0.12230
C23 C 0.93049(11) 0.66393(17) -0.03983(6)
H41 H 0.96010 0.66720 -0.00150
H42 H 0.97080 0.73010 -0.06220
H43 H 0.93400 0.56180 -0.05370
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
B1 C1 1.628 1_555 1_555
C1 C2 1.330 1_555 1_555
C2 B1 1.561 1_555 1_555
N1 B1 1.560 1_555 1_555
B2 C1 1.553 1_555 1_555
C3 C2 1.469 1_555 1_555
C4 C3 1.401 1_555 1_555
H1 C4 0.950 1_555 1_555
C5 C4 1.388 1_555 1_555
H2 C5 0.950 1_555 1_555
C6 C5 1.390 1_555 1_555
H3 C6 0.950 1_555 1_555
C7 C6 1.382 1_555 1_555
H4 C7 0.951 1_555 1_555
C8 C3 1.397 1_555 1_555
H5 C8 0.950 1_555 1_555
Si1 N1 1.738 1_555 1_555
C9 Si1 1.871 1_555 1_555
H6 C9 0.980 1_555 1_555
H7 C9 0.980 1_555 1_555
H8 C9 0.980 1_555 1_555
C10 Si1 1.881 1_555 1_555
H9 C10 0.981 1_555 1_555
H10 C10 0.980 1_555 1_555
H11 C10 0.981 1_555 1_555
C11 Si1 1.872 1_555 1_555
H12 C11 0.980 1_555 1_555
H13 C11 0.980 1_555 1_555
H14 C11 0.981 1_555 1_555
Si2 N1 1.729 1_555 1_555
C12 Si2 1.871 1_555 1_555
H15 C12 0.980 1_555 1_555
H16 C12 0.979 1_555 1_555
H17 C12 0.980 1_555 1_555
C13 Si2 1.879 1_555 1_555
H18 C13 0.980 1_555 1_555
H19 C13 0.979 1_555 1_555
H20 C13 0.980 1_555 1_555
C14 Si2 1.880 1_555 1_555
H21 C14 0.979 1_555 1_555
H22 C14 0.981 1_555 1_555
H23 C14 0.979 1_555 1_555
C15 B1 1.626 1_555 1_555
N2 C15 1.356 1_555 1_555
C16 N2 1.382 1_555 1_555
H24 C16 0.950 1_555 1_555
C17 C16 1.344 1_555 1_555
H25 C17 0.949 1_555 1_555
N3 C15 1.356 1_555 1_555
C18 N2 1.459 1_555 1_555
H26 C18 0.980 1_555 1_555
H27 C18 0.980 1_555 1_555
H28 C18 0.980 1_555 1_555
C19 N3 1.464 1_555 1_555
H29 C19 0.979 1_555 1_555
H30 C19 0.980 1_555 1_555
H31 C19 0.980 1_555 1_555
N4 B2 1.429 1_555 1_555
C20 N4 1.453 1_555 1_555
H32 C20 0.981 1_555 1_555
H33 C20 0.980 1_555 1_555
H34 C20 0.981 1_555 1_555
C21 N4 1.450 1_555 1_555
H35 C21 0.980 1_555 1_555
H36 C21 0.980 1_555 1_555
H37 C21 0.981 1_555 1_555
N5 B2 1.435 1_555 1_555
C22 N5 1.457 1_555 1_555
H38 C22 0.980 1_555 1_555
H39 C22 0.980 1_555 1_555
H40 C22 0.979 1_555 1_555
C23 N5 1.459 1_555 1_555
H41 C23 0.981 1_555 1_555
H42 C23 0.979 1_555 1_555
H43 C23 0.979 1_555 1_555
C7 C8 1.395 1_555 1_555
C17 N3 1.375 1_555 1_555
#END

data_CSD_CIF_QUPTUS
_audit_creation_date 2015-10-29
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD QUPTUS
_database_code_depnum_ccdc_archive 'CCDC 1422335'
_chemical_formula_sum 'C30 H49 B1 Fe1 N4 O2 Si2'
_chemical_formula_moiety
;
C18 H34 B1 N4 Si2 1+,C12 H15 Fe1 O2 1-
;
_journal_coden_Cambridge 182
_journal_volume 52
_journal_year 2016
_journal_page_first 183
_journal_name_full 'Chem.Commun. '
loop_
_publ_author_name
"H.Braunschweig"
"R.D.Dewhurst"
"K.Ferkinghoff"
_chemical_name_systematic
;
(η⁵-pentamethylcyclopentadienyl)-dicarbonyl-iron 
(1,2-bis(trimethylsilyl)ethene-1,2-diyl)-bis(1,3-dimethyl-1H-imidazol-3-ium-2-
yl)-boron
;
_cell_volume   3508.739
_exptl_crystal_colour 'orange'
_exptl_crystal_density_diffrn 1.175
_exptl_special_details
;
Air-sensitive, Moisture-sensitive

;
_exptl_crystal_description 'needle'
_diffrn_ambient_temperature 100
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0345
_refine_ls_wR_factor_gt 0.0345
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/n'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 16.807(7)
_cell_length_b 12.849(6)
_cell_length_c 17.795(8)
_cell_angle_alpha 90
_cell_angle_beta 114.070(6)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
B 0.83
Fe 1.52
N 0.68
O 0.68
Si 1.20
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si1 Si 0.19942(3) 0.20202(4) 0.21890(3)
C1 C 0.19289(11) 0.20917(13) 0.31990(11)
B1 B 0.13479(12) 0.18888(15) 0.37130(12)
Si2 Si 0.35073(3) 0.19973(4) 0.48080(3)
C2 C 0.23848(11) 0.19600(13) 0.39961(11)
C3 C 0.12887(13) 0.30177(17) 0.14587(12)
H1 H 0.14980 0.37150 0.16710
H2 H 0.06870 0.29340 0.14010
H3 H 0.13100 0.29280 0.09210
C4 C 0.1586(2) 0.06895(18) 0.17856(15)
H4 H 0.09920 0.06030 0.17480
H5 H 0.19660 0.01640 0.21590
H6 H 0.15870 0.06050 0.12380
C5 C 0.31370(15) 0.2192(2) 0.22900(15)
H7 H 0.35120 0.16640 0.26650
H8 H 0.33460 0.28870 0.25090
H9 H 0.31530 0.21160 0.17480
C6 C 0.34767(16) 0.17328(19) 0.58317(13)
H10 H 0.32190 0.10460 0.58220
H11 H 0.31240 0.22660 0.59460
H12 H 0.40710 0.17480 0.62620
C7 C 0.39535(13) 0.33300(16) 0.48120(14)
H13 H 0.35710 0.38470 0.49000
H14 H 0.39850 0.34620 0.42820
H15 H 0.45380 0.33810 0.52550
C8 C 0.42054(13) 0.10182(18) 0.45961(14)
H16 H 0.41950 0.11430 0.40490
H17 H 0.39840 0.03180 0.46160
H18 H 0.48050 0.10780 0.50120
N1 N 0.11775(9) -0.01694(11) 0.37353(9)
C9 C 0.08450(11) 0.08044(13) 0.35557(10)
N2 N -0.00302(9) 0.06620(11) 0.31386(9)
C10 C 0.05236(12) -0.09055(14) 0.34278(11)
H19 H 0.05950 -0.16400 0.34690
N3 N 0.05167(9) 0.27034(11) 0.45414(9)
C11 C -0.02326(12) -0.03862(14) 0.30591(11)
H20 H -0.07970 -0.06830 0.27950
N4 N 0.07941(10) 0.38181(11) 0.37756(10)
C12 C 0.21002(11) -0.04243(14) 0.41863(12)
H21 H 0.23560 0.00340 0.46660
H22 H 0.24060 -0.03270 0.38250
H23 H 0.21570 -0.11500 0.43700
C13 C -0.06745(12) 0.14918(15) 0.27892(12)
H24 H -0.04180 0.20570 0.25920
H25 H -0.08520 0.17600 0.32130
H26 H -0.11850 0.12140 0.23290
C14 C 0.08882(11) 0.27966(13) 0.39935(11)
C15 C 0.01899(12) 0.36461(15) 0.46516(13)
H27 H -0.01050 0.37770 0.49980
C16 C 0.03654(12) 0.43474(15) 0.41787(13)
H28 H 0.02230 0.50670 0.41310
C17 C 0.04965(12) 0.17490(14) 0.49886(11)
H29 H 0.10580 0.13900 0.51650
H30 H 0.00320 0.12910 0.46270
H31 H 0.03860 0.19290 0.54730
C18 C 0.10779(15) 0.43193(16) 0.31883(14)
H32 H 0.07030 0.40930 0.26290
H33 H 0.16830 0.41240 0.33150
H34 H 0.10380 0.50770 0.32280
Fe1 Fe 0.77125(2) 0.25671(2) 0.40730(2)
C19 C 0.63837(12) 0.25072(15) 0.32212(13)
C20 C 0.69336(12) 0.26918(14) 0.27948(11)
C21 C 0.74049(11) 0.36288(14) 0.30927(11)
C22 C 0.71549(12) 0.40300(14) 0.37167(11)
C23 C 0.65111(12) 0.33333(16) 0.37865(12)
C24 C 0.57499(14) 0.16188(19) 0.30407(16)
H35 H 0.56200 0.14890 0.35220
H36 H 0.60060 0.09930 0.29150
H37 H 0.52100 0.17960 0.25670
C25 C 0.69543(14) 0.20401(16) 0.20973(13)
H38 H 0.73230 0.23810 0.18630
H39 H 0.63620 0.19660 0.16710
H40 H 0.71920 0.13510 0.23050
C26 C 0.80071(13) 0.41316(16) 0.27613(13)
H41 H 0.83260 0.35910 0.26090
H42 H 0.84220 0.45820 0.31840
H43 H 0.76650 0.45480 0.22750
C27 C 0.74746(15) 0.50176(16) 0.41994(13)
H44 H 0.80340 0.52170 0.41910
H45 H 0.75500 0.49060 0.47690
H46 H 0.70480 0.55740 0.39520
C28 C 0.60100(16) 0.3518(2) 0.43080(16)
H47 H 0.55140 0.39760 0.40140
H48 H 0.63920 0.38450 0.48280
H49 H 0.57970 0.28520 0.44220
O1 O 0.84169(9) 0.04754(10) 0.41714(9)
C29 C 0.81297(11) 0.13257(15) 0.41348(11)
O2 O 0.89611(9) 0.31878(10) 0.56984(8)
C30 C 0.84511(12) 0.29092(14) 0.50392(12)
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
Si1 C1 1.847 1_555 1_555
C1 B1 1.608 1_555 1_555
B1 C2 1.607 1_555 1_555
Si2 C2 1.851 1_555 1_555
C2 C1 1.320 1_555 1_555
C3 Si1 1.866 1_555 1_555
H1 C3 0.980 1_555 1_555
H2 C3 0.980 1_555 1_555
H3 C3 0.979 1_555 1_555
C4 Si1 1.873 1_555 1_555
H4 C4 0.979 1_555 1_555
H5 C4 0.979 1_555 1_555
H6 C4 0.981 1_555 1_555
C5 Si1 1.868 1_555 1_555
H7 C5 0.980 1_555 1_555
H8 C5 0.980 1_555 1_555
H9 C5 0.981 1_555 1_555
C6 Si2 1.874 1_555 1_555
H10 C6 0.980 1_555 1_555
H11 C6 0.980 1_555 1_555
H12 C6 0.980 1_555 1_555
C7 Si2 1.868 1_555 1_555
H13 C7 0.980 1_555 1_555
H14 C7 0.981 1_555 1_555
H15 C7 0.979 1_555 1_555
C8 Si2 1.861 1_555 1_555
H16 C8 0.980 1_555 1_555
H17 C8 0.980 1_555 1_555
H18 C8 0.980 1_555 1_555
N1 C9 1.354 1_555 1_555
C9 B1 1.594 1_555 1_555
N2 C9 1.363 1_555 1_555
C10 N1 1.382 1_555 1_555
H19 C10 0.950 1_555 1_555
N3 C14 1.361 1_555 1_555
C11 N2 1.382 1_555 1_555
H20 C11 0.950 1_555 1_555
N4 C14 1.359 1_555 1_555
C12 N1 1.463 1_555 1_555
H21 C12 0.980 1_555 1_555
H22 C12 0.981 1_555 1_555
H23 C12 0.980 1_555 1_555
C13 N2 1.465 1_555 1_555
H24 C13 0.980 1_555 1_555
H25 C13 0.980 1_555 1_555
H26 C13 0.980 1_555 1_555
C14 B1 1.588 1_555 1_555
C15 N3 1.377 1_555 1_555
H27 C15 0.950 1_555 1_555
C16 N4 1.385 1_555 1_555
H28 C16 0.950 1_555 1_555
C17 N3 1.470 1_555 1_555
H29 C17 0.980 1_555 1_555
H30 C17 0.980 1_555 1_555
H31 C17 0.981 1_555 1_555
C18 N4 1.463 1_555 1_555
H32 C18 0.980 1_555 1_555
H33 C18 0.980 1_555 1_555
H34 C18 0.980 1_555 1_555
Fe1 C19 2.128 1_555 1_555
C19 C20 1.435 1_555 1_555
C20 Fe1 2.118 1_555 1_555
C21 Fe1 2.106 1_555 1_555
C22 Fe1 2.081 1_555 1_555
C23 Fe1 2.113 1_555 1_555
C24 C19 1.504 1_555 1_555
H35 C24 0.981 1_555 1_555
H36 C24 0.980 1_555 1_555
H37 C24 0.981 1_555 1_555
C25 C20 1.509 1_555 1_555
H38 C25 0.980 1_555 1_555
H39 C25 0.980 1_555 1_555
H40 C25 0.980 1_555 1_555
C26 C21 1.509 1_555 1_555
H41 C26 0.981 1_555 1_555
H42 C26 0.979 1_555 1_555
H43 C26 0.980 1_555 1_555
C27 C22 1.503 1_555 1_555
H44 C27 0.980 1_555 1_555
H45 C27 0.979 1_555 1_555
H46 C27 0.981 1_555 1_555
C28 C23 1.505 1_555 1_555
H47 C28 0.979 1_555 1_555
H48 C28 0.980 1_555 1_555
H49 C28 0.980 1_555 1_555
O1 C29 1.185 1_555 1_555
C29 Fe1 1.728 1_555 1_555
O2 C30 1.191 1_555 1_555
C30 Fe1 1.717 1_555 1_555
C10 C11 1.346 1_555 1_555
C15 C16 1.345 1_555 1_555
C19 C23 1.417 1_555 1_555
C20 C21 1.420 1_555 1_555
C21 C22 1.434 1_555 1_555
C22 C23 1.448 1_555 1_555
#END

data_CSD_CIF_QUPVAA
_audit_creation_date 2015-10-29
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD QUPVAA
_database_code_depnum_ccdc_archive 'CCDC 1422336'
_chemical_formula_sum 'C34 H57 B1 Fe1 N4 O2 Si2'
_chemical_formula_moiety
;
C22 H42 B1 N4 Si2 1+,C12 H15 Fe1 O2 1-
;
_journal_coden_Cambridge 182
_journal_volume 52
_journal_year 2016
_journal_page_first 183
_journal_name_full 'Chem.Commun. '
loop_
_publ_author_name
"H.Braunschweig"
"R.D.Dewhurst"
"K.Ferkinghoff"
_chemical_name_systematic
;
(η⁵-pentamethylcyclopentadienyl)-dicarbonyl-iron 
(1,2-bis(trimethylsilyl)ethene-1,2-diyl)-bis(1,3,4,5-tetramethyl-1H-imidazol-3
-ium-2-yl)-boron
;
_cell_volume   3757.199
_exptl_crystal_colour 'orange'
_exptl_crystal_density_diffrn 1.196
_exptl_special_details
;
Air-sensitive, Moisture-sensitive

;
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 100
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0282
_refine_ls_wR_factor_gt 0.0282
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/c'
_symmetry_Int_Tables_number 14
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
_cell_length_a 10.5605(6)
_cell_length_b 17.2867(10)
_cell_length_c 20.8645(12)
_cell_angle_alpha 90
_cell_angle_beta 99.455(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
B 0.83
Fe 1.52
N 0.68
O 0.68
Si 1.20
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Fe1 Fe 0.20011(2) 0.44944(2) 0.20097(2)
C1 C 0.04921(12) 0.45525(8) 0.25615(7)
C2 C 0.03778(12) 0.38808(8) 0.21509(6)
C3 C 0.02352(12) 0.41298(8) 0.14840(6)
C4 C 0.02924(12) 0.49517(8) 0.14886(6)
C5 C 0.04525(12) 0.52104(8) 0.21524(6)
C6 C 0.05266(14) 0.45697(9) 0.32844(7)
H1 H 0.10600 0.50040 0.34720
H2 H 0.08900 0.40840 0.34750
H3 H -0.03470 0.46330 0.33780
C7 C 0.03871(13) 0.30521(8) 0.23707(7)
H4 H -0.04970 0.28600 0.23230
H5 H 0.07910 0.30180 0.28280
H6 H 0.08730 0.27380 0.21050
C8 C 0.00063(14) 0.36089(8) 0.09002(7)
H7 H -0.09160 0.35130 0.07780
H8 H 0.04530 0.31170 0.10040
H9 H 0.03330 0.38570 0.05380
C9 C 0.01736(14) 0.54794(8) 0.09095(7)
H10 H 0.03630 0.51900 0.05330
H11 H 0.07830 0.59080 0.10030
H12 H -0.07020 0.56840 0.08150
C10 C 0.04830(14) 0.60410(8) 0.23659(7)
H13 H -0.03890 0.62100 0.24010
H14 H 0.08220 0.63630 0.20460
H15 H 0.10350 0.60910 0.27900
O1 O 0.38431(10) 0.32399(6) 0.22645(5)
C11 C 0.31067(13) 0.37560(8) 0.21729(6)
O2 O 0.3911(1) 0.55437(6) 0.16491(5)
C12 C 0.31460(12) 0.51227(8) 0.18139(6)
Si1 Si 0.61780(4) 0.29654(2) 0.61927(2)
N1 N 0.63113(10) 0.27442(6) 0.41162(5)
C13 C 0.48233(13) 0.29461(7) 0.55075(6)
B1 B 0.43993(14) 0.26880(8) 0.47648(7)
Si2 Si 0.21920(4) 0.36400(2) 0.54219(2)
N2 N 0.50562(11) 0.37215(6) 0.39184(5)
C14 C 0.36873(13) 0.32076(8) 0.52326(6)
N3 N 0.36442(10) 0.15430(6) 0.39471(5)
C15 C 0.75360(15) 0.34244(10) 0.58570(8)
H16 H 0.76540 0.31590 0.54560
H17 H 0.83250 0.33830 0.61760
H18 H 0.73400 0.39710 0.57630
N4 N 0.37131(10) 0.12275(6) 0.49467(5)
C16 C 0.66559(14) 0.19598(9) 0.64594(8)
H19 H 0.60170 0.17430 0.67010
H20 H 0.74970 0.19710 0.67400
H21 H 0.67050 0.16380 0.60770
C17 C 0.57962(16) 0.3510(1) 0.69051(7)
H22 H 0.55810 0.40460 0.67780
H23 H 0.65420 0.35040 0.72530
H24 H 0.50640 0.32680 0.70600
C18 C 0.20801(17) 0.47018(9) 0.52403(8)
H25 H 0.28860 0.49540 0.54300
H26 H 0.13700 0.49260 0.54270
H27 H 0.19260 0.47800 0.47690
C19 C 0.08218(15) 0.31449(11) 0.48981(8)
H28 H 0.08730 0.32380 0.44400
H29 H 0.00090 0.33490 0.49960
H30 H 0.08660 0.25870 0.49850
C20 C 0.20941(15) 0.34747(9) 0.62977(7)
H31 H 0.22370 0.29260 0.64020
H32 H 0.12430 0.36270 0.63820
H33 H 0.27510 0.37850 0.65690
C21 C 0.52251(12) 0.30597(7) 0.42654(6)
C22 C 0.68088(13) 0.32002(8) 0.36661(6)
C23 C 0.60212(13) 0.38169(8) 0.35447(6)
C24 C 0.68980(14) 0.20274(8) 0.43923(7)
H34 H 0.65690 0.19050 0.47930
H35 H 0.78320 0.20910 0.44890
H36 H 0.66860 0.16050 0.40790
C25 C 0.79680(14) 0.29746(9) 0.33922(7)
H37 H 0.81510 0.33700 0.30840
H38 H 0.78160 0.24770 0.31680
H39 H 0.87020 0.29280 0.37450
C26 C 0.60676(15) 0.44907(9) 0.31070(7)
H40 H 0.67880 0.44300 0.28690
H41 H 0.61820 0.49670 0.33650
H42 H 0.52630 0.45200 0.27980
C27 C 0.39744(14) 0.42508(8) 0.39070(7)
H43 H 0.33350 0.40170 0.41390
H44 H 0.35840 0.43530 0.34560
H45 H 0.42780 0.47380 0.41190
C28 C 0.39181(12) 0.18295(8) 0.45622(6)
C29 C 0.33042(12) 0.07655(8) 0.39512(7)
C30 C 0.33436(12) 0.05695(8) 0.45816(7)
C31 C 0.36393(14) 0.19839(9) 0.33467(6)
H46 H 0.34440 0.25270 0.34220
H47 H 0.29860 0.17720 0.30040
H48 H 0.44850 0.19470 0.32130
C32 C 0.29926(14) 0.02935(9) 0.33470(7)
H49 H 0.28330 -0.02430 0.34620
H50 H 0.37160 0.03100 0.31070
H51 H 0.22240 0.05030 0.30750
C33 C 0.30827(14) -0.01790(8) 0.48897(7)
H52 H 0.27480 -0.05540 0.45510
H53 H 0.24480 -0.00980 0.51770
H54 H 0.38800 -0.03770 0.51430
C34 C 0.38170(14) 0.12286(8) 0.56558(6)
H55 H 0.40190 0.17520 0.58220
H56 H 0.45010 0.08740 0.58450
H57 H 0.30010 0.10600 0.57750
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
Fe1 C1 2.116 1_555 1_555
C1 C2 1.436 1_555 1_555
C2 Fe1 2.078 1_555 1_555
C3 Fe1 2.099 1_555 1_555
C4 Fe1 2.102 1_555 1_555
C5 Fe1 2.111 1_555 1_555
C6 C1 1.503 1_555 1_555
H1 C6 0.981 1_555 1_555
H2 C6 0.980 1_555 1_555
H3 C6 0.980 1_555 1_555
C7 C2 1.504 1_555 1_555
H4 C7 0.980 1_555 1_555
H5 C7 0.981 1_555 1_555
H6 C7 0.979 1_555 1_555
C8 C3 1.502 1_555 1_555
H7 C8 0.980 1_555 1_555
H8 C8 0.979 1_555 1_555
H9 C8 0.980 1_555 1_555
C9 C4 1.503 1_555 1_555
H10 C9 0.979 1_555 1_555
H11 C9 0.980 1_555 1_555
H12 C9 0.979 1_555 1_555
C10 C5 1.502 1_555 1_555
H13 C10 0.980 1_555 1_555
H14 C10 0.981 1_555 1_555
H15 C10 0.980 1_555 1_555
O1 C11 1.178 1_555 1_555
C11 Fe1 1.726 1_555 1_555
O2 C12 1.180 1_555 1_555
C12 Fe1 1.724 1_555 1_555
Si1 C13 1.849 1_555 1_555
N1 C21 1.352 1_555 1_555
C13 B1 1.604 1_555 1_555
B1 C14 1.602 1_555 1_555
Si2 C14 1.847 1_555 1_555
N2 C21 1.350 1_555 1_555
C14 C13 1.322 1_555 1_555
N3 C28 1.362 1_555 1_555
C15 Si1 1.873 1_555 1_555
H16 C15 0.980 1_555 1_555
H17 C15 0.980 1_555 1_555
H18 C15 0.980 1_555 1_555
N4 C28 1.353 1_555 1_555
C16 Si1 1.869 1_555 1_555
H19 C16 0.981 1_555 1_555
H20 C16 0.980 1_555 1_555
H21 C16 0.981 1_555 1_555
C17 Si1 1.859 1_555 1_555
H22 C17 0.980 1_555 1_555
H23 C17 0.980 1_555 1_555
H24 C17 0.980 1_555 1_555
C18 Si2 1.874 1_555 1_555
H25 C18 0.980 1_555 1_555
H26 C18 0.980 1_555 1_555
H27 C18 0.979 1_555 1_555
C19 Si2 1.871 1_555 1_555
H28 C19 0.979 1_555 1_555
H29 C19 0.980 1_555 1_555
H30 C19 0.981 1_555 1_555
C20 Si2 1.869 1_555 1_555
H31 C20 0.979 1_555 1_555
H32 C20 0.980 1_555 1_555
H33 C20 0.980 1_555 1_555
C21 B1 1.599 1_555 1_555
C22 N1 1.393 1_555 1_555
C23 N2 1.391 1_555 1_555
C24 N1 1.461 1_555 1_555
H34 C24 0.980 1_555 1_555
H35 C24 0.980 1_555 1_555
H36 C24 0.981 1_555 1_555
C25 C22 1.486 1_555 1_555
H37 C25 0.979 1_555 1_555
H38 C25 0.980 1_555 1_555
H39 C25 0.981 1_555 1_555
C26 C23 1.486 1_555 1_555
H40 C26 0.980 1_555 1_555
H41 C26 0.980 1_555 1_555
H42 C26 0.980 1_555 1_555
C27 N2 1.461 1_555 1_555
H43 C27 0.980 1_555 1_555
H44 C27 0.979 1_555 1_555
H45 C27 0.980 1_555 1_555
C28 B1 1.603 1_555 1_555
C29 N3 1.392 1_555 1_555
C30 N4 1.389 1_555 1_555
C31 N3 1.466 1_555 1_555
H46 C31 0.979 1_555 1_555
H47 C31 0.979 1_555 1_555
H48 C31 0.980 1_555 1_555
C32 C29 1.492 1_555 1_555
H49 C32 0.979 1_555 1_555
H50 C32 0.980 1_555 1_555
H51 C32 0.980 1_555 1_555
C33 C30 1.490 1_555 1_555
H52 C33 0.981 1_555 1_555
H53 C33 0.980 1_555 1_555
H54 C33 0.979 1_555 1_555
C34 N4 1.465 1_555 1_555
H55 C34 0.980 1_555 1_555
H56 C34 0.980 1_555 1_555
H57 C34 0.980 1_555 1_555
C1 C5 1.418 1_555 1_555
C2 C3 1.441 1_555 1_555
C3 C4 1.422 1_555 1_555
C4 C5 1.439 1_555 1_555
C22 C23 1.350 1_555 1_555
C29 C30 1.352 1_555 1_555
#END

data_CSD_CIF_VAMSOR
_audit_creation_date 1990-01-09
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD VAMSOR
_chemical_formula_sum 'C30 H28 B1 K1 O1'
_chemical_formula_moiety
;
C4 H8 K1 O1 1+,C26 H20 B1 1-
;
_journal_coden_Cambridge 4
_journal_volume 111
_journal_year 1989
_journal_page_first 2316
_journal_name_full 'J.Am.Chem.Soc. '
loop_
_publ_author_name
"M.A.Kropp"
"G.B.Schuster"
_chemical_name_systematic
;
Tetrahydrofuran-potassium 1,1,2,3-tetraphenylboratirene
;
_cell_volume   2488.343
_exptl_crystal_colour 'bright yellow'
_exptl_special_details
;
Air- and water-sensitive

;
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.061
_refine_ls_wR_factor_gt 0.061
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/c'
_symmetry_Int_Tables_number 14
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
_cell_length_a 14.548(6)
_cell_length_b 11.193(6)
_cell_length_c 15.509(7)
_cell_angle_alpha 90
_cell_angle_beta 99.83(3)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
B 0.83
K 1.57
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
K1 K 0.22910 0.3155(1) 0.38380
O1 O 0.3134(3) 0.5237(4) 0.3782(3)
C1 C 0.2913(4) 0.3370(5) 0.6808(3)
C2 C 0.2246(3) 0.3957(5) 0.6247(3)
C3 C 0.2272(4) 0.1690(4) 0.5538(3)
C4 C 0.3158(4) 0.1482(5) 0.5345(3)
C5 C 0.3295(5) 0.0781(6) 0.4632(4)
C6 C 0.2534(6) 0.0268(5) 0.4108(4)
C7 C 0.1657(5) 0.0427(6) 0.4285(4)
C8 C 0.1539(4) 0.1124(5) 0.4986(3)
C9 C 0.1346(3) 0.2080(5) 0.6886(3)
C10 C 0.1222(4) 0.0858(5) 0.7032(3)
C11 C 0.0642(4) 0.0443(6) 0.7585(3)
C12 C 0.0143(4) 0.1239(6) 0.8001(3)
C13 C 0.0232(4) 0.2436(6) 0.7866(4)
C14 C 0.0830(4) 0.2845(5) 0.7326(3)
C15 C 0.3794(3) 0.3491(5) 0.7400(3)
C16 C 0.4172(4) 0.2425(6) 0.7826(3)
C17 C 0.5004(4) 0.2477(7) 0.8410(4)
C18 C 0.5469(5) 0.3544(7) 0.8605(4)
C19 C 0.5102(4) 0.4568(7) 0.8187(4)
C20 C 0.4283(4) 0.4523(6) 0.7598(3)
C21 C 0.1954(3) 0.5104(5) 0.5891(3)
C22 C 0.1269(4) 0.5190(6) 0.5182(3)
C23 C 0.0940(5) 0.6248(7) 0.4809(4)
C24 C 0.1288(5) 0.7318(7) 0.5162(5)
C25 C 0.1965(5) 0.7288(6) 0.5897(5)
C26 C 0.2292(4) 0.6233(6) 0.6255(4)
C27 C 0.3843(5) 0.5550(8) 0.4467(5)
C28 C 0.4280(7) 0.6610(9) 0.4202(6)
C29 C 0.3589(7) 0.7159(7) 0.3562(7)
C30 C 0.2907(5) 0.6252(7) 0.3238(5)
B1 B 0.2103(4) 0.2549(6) 0.6327(4)
H1 H 0.36840 0.18260 0.57070
H2 H 0.39060 0.06570 0.45100
H3 H 0.26230 -0.02010 0.36190
H4 H 0.11350 0.00640 0.39290
H5 H 0.09240 0.12270 0.51050
H6 H 0.15480 0.02950 0.67390
H7 H 0.05880 -0.03910 0.76790
H8 H -0.02610 0.09570 0.83780
H9 H -0.01160 0.29890 0.81450
H10 H 0.08910 0.36730 0.72520
H11 H 0.38550 0.16850 0.77100
H12 H 0.52610 0.17630 0.86830
H13 H 0.60310 0.35720 0.90190
H14 H 0.54180 0.53080 0.83060
H15 H 0.40460 0.52410 0.73190
H16 H 0.10010 0.44710 0.49290
H17 H 0.04690 0.62450 0.43030
H18 H 0.10650 0.80560 0.49050
H19 H 0.22080 0.80160 0.61570
H20 H 0.27600 0.62410 0.67640
H21 H 0.35900 0.57050 0.49810
H22 H 0.42860 0.49220 0.45770
H23 H 0.48160 0.64100 0.39570
H24 H 0.44560 0.71290 0.46870
H25 H 0.32980 0.77950 0.38190
H26 H 0.38680 0.74590 0.30950
H27 H 0.29410 0.60600 0.26470
H28 H 0.22970 0.65250 0.32750
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
K1 O1 2.642 1_555 1_555
O1 C27 1.393 1_555 1_555
C1 C2 1.357 1_555 1_555
C2 C21 1.433 1_555 1_555
C3 C4 1.392 1_555 1_555
C4 C5 1.398 1_555 1_555
C5 C6 1.382 1_555 1_555
C6 C7 1.362 1_555 1_555
C7 C8 1.373 1_555 1_555
C8 C3 1.400 1_555 1_555
C9 C10 1.403 1_555 1_555
C10 C11 1.382 1_555 1_555
C11 C12 1.377 1_555 1_555
C12 C13 1.366 1_555 1_555
C13 C14 1.384 1_555 1_555
C14 C9 1.392 1_555 1_555
C15 C1 1.450 1_555 1_555
C16 C15 1.428 1_555 1_555
C17 C16 1.384 1_555 1_555
C18 C17 1.380 1_555 1_555
C19 C18 1.379 1_555 1_555
C20 C15 1.364 1_555 1_555
C21 C22 1.355 1_555 1_555
C22 C23 1.368 1_555 1_555
C23 C24 1.377 1_555 1_555
C24 C25 1.374 1_555 1_555
C25 C26 1.356 1_555 1_555
C26 C21 1.436 1_555 1_555
C27 C28 1.439 1_555 1_555
C28 C29 1.426 1_555 1_555
C29 C30 1.448 1_555 1_555
C30 O1 1.420 1_555 1_555
B1 C1 1.578 1_555 1_555
H1 C4 0.950 1_555 1_555
H2 C5 0.950 1_555 1_555
H3 C6 0.949 1_555 1_555
H4 C7 0.951 1_555 1_555
H5 C8 0.951 1_555 1_555
H6 C10 0.950 1_555 1_555
H7 C11 0.950 1_555 1_555
H8 C12 0.951 1_555 1_555
H9 C13 0.949 1_555 1_555
H10 C14 0.940 1_555 1_555
H11 C16 0.950 1_555 1_555
H12 C17 0.951 1_555 1_555
H13 C18 0.950 1_555 1_555
H14 C19 0.950 1_555 1_555
H15 C20 0.949 1_555 1_555
H16 C22 0.949 1_555 1_555
H17 C23 0.950 1_555 1_555
H18 C24 0.950 1_555 1_555
H19 C25 0.950 1_555 1_555
H20 C26 0.950 1_555 1_555
H21 C27 0.949 1_555 1_555
H22 C27 0.949 1_555 1_555
H23 C28 0.951 1_555 1_555
H24 C28 0.950 1_555 1_555
H25 C29 0.950 1_555 1_555
H26 C29 0.950 1_555 1_555
H27 C30 0.951 1_555 1_555
H28 C30 0.950 1_555 1_555
C2 B1 1.597 1_555 1_555
C3 B1 1.608 1_555 1_555
C9 B1 1.602 1_555 1_555
C19 C20 1.373 1_555 1_555
#END
