
###########################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
###########################################################################
#
#  This CIF contains data generated directly from an entry in the Cambridge 
#  Structural Database and will include bibliographic, chemical, crystal, 
#  experimental, refinement, and atomic coordinate data, as available.
#     
#  Copyright  2004  The Cambridge Crystallographic Data Centre
# 
#  This CIF is provided on the understanding that it is used for bona fide 
#  research purposes only.  It may contain copyright material of the CCDC
#  or of third parties, and may not be copied or further disseminated in 
#  any form, whether machine-readable or not, except for the purpose of 
#  generating routine backup copies on your local computer system.
# 
#  For further information about the CCDC, data deposition and data 
#  retrieval see <www.ccdc.cam.ac.uk>. Bona fide researchers may freely 
#  download  Mercury and enCIFer from this site to visualise CIF-encoded 
#  structures and to carry out CIF format checking respectively.
#
###########################################################################

data_CSD_CIF_CIJQOB
_audit_creation_date 2000-03-16
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD CIJQOB
_database_code_depnum_ccdc_archive 'CCDC 132402'
_chemical_formula_sum 'C23 H35 Cl3 Ge1 O3'
_chemical_formula_moiety
;
C23 H35 Cl3 Ge1 O3
;
_journal_coden_Cambridge 95
_journal_year 1999
_journal_page_first 116
_journal_name_full 'Izv.Akad.Nauk SSSR,Ser.Khim.(Russ.)(Russ.Chem.Bull.) '
loop_
_publ_author_name
"S.A.Pogozhikh"
"Yu.E.Ovchinnikov"
"V.N.Khrustalev"
"M.Yu.Antipin"
"R.G.Karpenko"
"S.P.Kolesnikov"
_chemical_name_systematic
;
3β-Acetoxy-16β-trichlorogermyl-5α-pregnan-20-one
;
_cell_volume   1261.254
_exptl_crystal_density_diffrn 1.418
_exptl_special_details
;
Absolute configuration

;
_exptl_crystal_preparation 'ether'
_diffrn_ambient_temperature 150
#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 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
_cell_length_a 8.6953(14)
_cell_length_b 12.469(2)
_cell_length_c 13.788(2)
_cell_angle_alpha 106.420(13)
_cell_angle_beta 107.326(12)
_cell_angle_gamma 105.767(12)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
Ge 1.27
O 0.62
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ge1 Ge 1.49999(13) 0.49999(10) 0.99999(9)
Cl1 Cl 1.7738(4) 0.6006(3) 1.1033(3)
Cl2 Cl 1.3829(6) 0.3889(4) 1.0691(3)
Cl3 Cl 1.5238(5) 0.3575(3) 0.8751(3)
O1 O 0.2183(12) 0.4097(8) 0.2926(7)
O2 O 0.1731(14) 0.5726(11) 0.2811(9)
O3 O 1.4637(9) 0.6409(6) 1.1299(5)
C1 C 0.5331(13) 0.5684(9) 0.5933(8)
H1 H 0.5084(13) 0.5832(9) 0.6589(8)
H2 H 0.6037(13) 0.6461(9) 0.5977(8)
C2 C 0.3601(13) 0.5137(9) 0.4911(9)
H3 H 0.2820(13) 0.4422(9) 0.4922(9)
H4 H 0.3054(13) 0.5721(9) 0.4939(9)
C3 C 0.3851(17) 0.4801(13) 0.3879(11)
H5 H 0.4442(17) 0.5544(13) 0.3803(11)
C4 C 0.4904(15) 0.400(1) 0.3791(9)
H6 H 0.5168(15) 0.3921(10) 0.3144(9)
H7 H 0.4220(15) 0.3196(10) 0.3707(9)
C5 C 0.6638(16) 0.4577(11) 0.4851(10)
H8 H 0.7319(16) 0.5350(11) 0.4859(10)
C6 C 0.7700(16) 0.3792(12) 0.4747(9)
H9 H 0.7850(16) 0.3657(12) 0.4059(9)
H10 H 0.7080(16) 0.3010(12) 0.4735(9)
C7 C 0.9528(14) 0.4431(10) 0.5742(8)
H11 H 1.0141(14) 0.3887(10) 0.5705(8)
H12 H 1.0209(14) 0.5149(10) 0.5682(8)
C8 C 0.9396(17) 0.4800(12) 0.686(1)
H13 H 0.8836(17) 0.4063(12) 0.6954(10)
C9 C 0.8245(12) 0.5565(9) 0.6892(8)
H14 H 0.8817(12) 0.6273(9) 0.6763(8)
C10 C 0.6396(14) 0.4880(9) 0.5935(9)
C11 C 0.8236(12) 0.6063(8) 0.8042(7)
H15 H 0.7592(12) 0.5395(8) 0.8178(7)
H16 H 0.7629(12) 0.6611(8) 0.8052(7)
C12 C 1.0094(12) 0.6746(8) 0.8983(7)
H17 H 1.0693(12) 0.7475(8) 0.8905(7)
H18 H 1.0004(12) 0.6987(8) 0.9691(7)
C13 C 1.1155(11) 0.5955(8) 0.8961(7)
C14 C 1.1171(16) 0.5531(12) 0.7817(10)
H19 H 1.1692(16) 0.6264(12) 0.7704(10)
C15 C 1.2520(13) 0.4915(10) 0.7938(8)
H20 H 1.2011(13) 0.4105(10) 0.7909(8)
H21 H 1.2973(13) 0.4874(10) 0.7371(8)
C16 C 1.3965(14) 0.5798(11) 0.9109(9)
H22 H 1.4907(14) 0.6327(11) 0.9002(9)
C17 C 1.3157(11) 0.6608(8) 0.9681(8)
H23 H 1.3543(11) 0.7374(8) 0.9588(8)
C18 C 0.1254(20) 0.4643(16) 0.2480(13)
C19 C -0.0417(20) 0.3761(16) 0.1569(13)
H24 H -0.0899(73) 0.4155(28) 0.1124(54)
H25 H -0.1218(52) 0.3445(76) 0.1867(13)
H26 H -0.0226(30) 0.3109(52) 0.1121(54)
C20 C 0.5366(15) 0.3722(10) 0.6031(9)
H27 H 0.6017(44) 0.3211(30) 0.6042(57)
H28 H 0.4256(40) 0.3293(33) 0.5408(30)
H29 H 0.5186(77) 0.3940(11) 0.6701(29)
C21 C 1.0387(12) 0.4912(9) 0.9279(8)
H30 H 0.9191(26) 0.4436(32) 0.8768(30)
H31 H 1.0441(70) 0.5238(9) 1.0014(20)
H32 H 1.1048(49) 0.4408(31) 0.9255(47)
C22 C 1.3784(13) 0.6920(9) 1.0891(8)
C23 C 1.3352(13) 0.7806(10) 1.1595(8)
H33 H 1.436(3) 0.8315(43) 1.2275(27)
H34 H 1.2414(63) 0.7389(10) 1.1752(47)
H35 H 1.2999(88) 0.8297(41) 1.1220(26)
Ge2 Ge -0.03386(13) 0.00088(10) 0.25646(9)
Cl4 Cl -0.2641(4) -0.0951(3) 0.1058(3)
Cl5 Cl -0.0580(6) 0.1493(4) 0.3652(4)
Cl6 Cl 0.1352(5) 0.1009(4) 0.1963(3)
O4 O 1.2309(13) 0.0854(10) 0.9659(8)
O5 O 1.3238(15) -0.0633(11) 0.9252(11)
O6 O -0.2127(9) -0.1159(7) 0.3224(6)
C24 C 0.7443(13) -0.0838(9) 0.8027(8)
H36 H 0.6531(13) -0.1112(9) 0.8274(8)
H37 H 0.7390(13) -0.1541(9) 0.7468(8)
C25 C 0.9201(15) -0.0294(9) 0.8998(9)
H38 H 0.9211(15) 0.0353(9) 0.9593(9)
H39 H 0.9367(15) -0.0912(9) 0.9266(9)
C26 C 1.0666(19) 0.0196(14) 0.8699(11)
H40 H 1.0763(19) -0.0483(14) 0.8185(11)
C27 C 1.0373(14) 0.105(1) 0.8149(9)
H41 H 1.1293(14) 0.1282(10) 0.7897(9)
H42 H 1.0446(14) 0.1779(10) 0.8687(9)
C28 C 0.8610(14) 0.0495(10) 0.7169(8)
H43 H 0.8605(14) -0.0238(10) 0.6660(8)
C29 C 0.8412(14) 0.1285(11) 0.6532(9)
H44 H 0.9398(14) 0.1494(11) 0.6331(9)
H45 H 0.8408(14) 0.2032(11) 0.6996(9)
C30 C 0.6727(13) 0.0638(10) 0.5494(8)
H46 H 0.6810(13) -0.0035(10) 0.4979(8)
H47 H 0.6557(13) 0.1194(10) 0.5143(8)
C31 C 0.5168(15) 0.0165(11) 0.5764(9)
H48 H 0.5042(15) 0.0868(11) 0.6223(9)
C32 C 0.5372(12) -0.0640(8) 0.6410(7)
H49 H 0.5548(12) -0.1314(8) 0.5948(7)
C33 C 0.7082(15) 0.0042(10) 0.7507(9)
C34 C 0.3748(13) -0.1211(10) 0.6566(9)
H50 H 0.3601(13) -0.0584(10) 0.7092(9)
H51 H 0.3915(13) -0.1791(10) 0.6887(9)
C35 C 0.2057(13) -0.1862(9) 0.5500(8)
H52 H 0.2115(13) -0.2568(9) 0.5012(8)
H53 H 0.1066(13) -0.2137(9) 0.5682(8)
C36 C 0.1799(11) -0.1017(8) 0.4909(7)
C37 C 0.3463(16) -0.0548(12) 0.4714(9)
H54 H 0.3596(16) -0.1277(12) 0.4308(9)
C38 C 0.2963(12) 0.0020(9) 0.3882(8)
H55 H 0.3046(12) 0.0835(9) 0.4248(8)
H56 H 0.3706(12) 0.0049(9) 0.3478(8)
C39 C 0.1074(15) -0.0834(11) 0.3116(9)
H57 H 0.1114(15) -0.1391(11) 0.2469(9)
C40 C 0.0404(12) -0.1605(9) 0.3709(8)
H58 H 0.0398(12) -0.2411(9) 0.3367(8)
C41 C 1.3448(18) 0.0340(16) 0.9824(13)
C42 C 1.5008(20) 0.1198(15) 1.0857(13)
H59 H 1.6028(28) 0.1069(64) 1.0810(37)
H60 H 1.485(6) 0.1061(64) 1.1478(16)
H61 H 1.5152(80) 0.2016(15) 1.0948(46)
C43 C 0.6926(14) 0.1087(10) 0.8306(9)
H62 H 0.8055(20) 0.1604(33) 0.8892(29)
H63 H 0.6136(66) 0.0773(10) 0.8611(41)
H64 H 0.6488(79) 0.1544(36) 0.7920(14)
C44 C 0.1476(14) 0.0037(10) 0.5586(8)
H65 H 0.0409(49) -0.0274(11) 0.5673(50)
H66 H 0.1383(95) 0.0572(36) 0.5209(31)
H67 H 0.2432(46) 0.0475(40) 0.6301(23)
C45 C -0.1475(13) -0.1777(10) 0.3586(8)
C46 C -0.2448(14) -0.2683(10) 0.3924(9)
H68 H -0.3326(65) -0.2450(37) 0.4105(58)
H69 H -0.1650(21) -0.2714(50) 0.4559(39)
H70 H -0.2996(81) -0.3468(16) 0.3326(24)
#END
