#------------------------------------------------------------------------------
#$Date: 2008-01-26 14:05:32 +0100 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006502.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_2006502
_journal_name_full   'Acta Crystallographica'
_journal_year   1997
_journal_volume   C53
_journal_page_first   1302
_journal_page_last   1305
_publ_section_title
;
(+-)-tert-Butyl
3-Hydroxy-4-phenyl-2-(p-toluenesulfonamino)pentanoate--Dichloromethane (1/1):
a Pseudo Centre of Symmetry in an Enantiomeric Pair
;
loop_
_publ_author_name
  'G\"orbitz, Carl Henrik'
  'Kazmaier, Uli'
  'Grandel, Roland'
_chemical_formula_moiety   'C22 H29 N O5 S, C H2 Cl2'
_chemical_formula_sum   'C23 H31 Cl2 N O5 S'
_chemical_formula_weight   504.45
_symmetry_cell_setting   monoclinic
_symmetry_space_group_name_H-M   'P n'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  'x+1/2, -y, z+1/2'
_cell_length_a   14.4318(14)
_cell_length_b   10.2646(10)
_cell_length_c   17.997(2)
_cell_angle_alpha   90.00
_cell_angle_beta   103.6890(10)
_cell_angle_gamma   90.00
_cell_volume   2590.2(4)
_cell_formula_units_Z   4
_cell_measurement_temperature   123(2)
_exptl_crystal_density_diffrn   1.294
_diffrn_ambient_temperature   123(2)
_refine_ls_R_factor_obs  .0412
_refine_ls_wR_factor_obs  .0937
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  S1A  .61275(4)  .93941(5)  .36480(3)  .02635(11) Uani d . 1 . S
  S1B  .37896(4)  .59202(5)  .64513(3)  .02707(11) Uani d . 1 . S
  O1A  .59942(12)  .6055(2)  .45122(9)  .0298(4) Uani d . 1 . O
  O1B  .39981(11)  .90916(14)  .54835(9)  .0257(3) Uani d . 1 . O
  O2A  .53421(11)  .52848(14)  .33248(8)  .0252(3) Uani d . 1 . O
  O2B  .47921(11) 1.00417(14)  .65806(8)  .0229(3) Uani d . 1 . O
  O3A  .39075(11)  .7105(2)  .44678(8)  .0239(3) Uani d . 1 . O
  H0A  .393(2)  .788(3)  .4654(18)  .046(6) Uiso d . 1 . H
  O3B  .60990(11)  .7987(2)  .55853(9)  .0251(3) Uani d . 1 . O
  H0B  .610(2)  .733(4)  .5394(19)  .046(6) Uiso d . 1 . H
  O4A  .57186(13)  .9611(2)  .28499(10)  .0361(4) Uani d . 1 . O
  O4B  .41648(14)  .5786(2)  .72635(10)  .0381(4) Uani d . 1 . O
  O5A  .64005(13) 1.0475(2)  .41573(11)  .0376(4) Uani d . 1 . O
  O5B  .35077(14)  .4791(2)  .59827(11)  .0385(4) Uani d . 1 . O
  N1A  .53393(13)  .8585(2)  .39786(11)  .0206(3) Uani d . 1 . N
  H1A  .5487(19)  .854(3)  .4405(16)  .024(4) Uiso d . 1 . H
  N1B  .46193(13)  .6620(2)  .61096(11)  .0220(4) Uani d . 1 . N
  H1B  .4479(18)  .662(3)  .5609(16)  .024(4) Uiso d . 1 . H
  C1A  .54968(14)  .6182(2)  .38668(11)  .0203(4) Uani d . 1 . C
  C1B  .45401(15)  .9046(2)  .61066(11)  .0202(4) Uani d . 1 . C
  C2A  .49238(15)  .7407(2)  .35790(11)  .0193(4) Uani d . 1 . C
  H2A  .48975(15)  .7512(2)  .30220(11)  .023 Uiso calc R 1 . H
  C2B  .50660(15)  .7820(2)  .64611(11)  .0203(4) Uani d . 1 . C
  H2B  .50731(15)  .7804(2)  .70180(11)  .024 Uiso calc R 1 . H
  C3A  .38943(15)  .7223(2)  .36773(11)  .0201(4) Uani d . 1 . C
  H3A  .36459(15)  .6385(2)  .34232(11)  .024 Uiso calc R 1 . H
  C3B  .61091(15)  .7895(2)  .63775(11)  .0203(4) Uani d . 1 . C
  H3B  .63971(15)  .8715(2)  .66312(11)  .024 Uiso calc R 1 . H
  C4A  .3234(2)  .8317(2)  .32838(12)  .0236(4) Uani d . 1 . C
  H4A  .3559(2)  .9165(2)  .34492(12)  .028 Uiso calc R 1 . H
  C4B  .6718(2)  .6743(2)  .67709(12)  .0253(4) Uani d . 1 . C
  H4B  .6366(2)  .5919(2)  .65921(12)  .030 Uiso calc R 1 . H
  C5A  .2279(2)  .8316(3)  .35257(14)  .0325(5) Uani d . 1 . C
  H5A  .2401(2)  .8371(3)  .40842(14)  .049 Uiso calc R 1 . H
  H5B  .1931(2)  .7510(3)  .33505(14)  .049 Uiso calc R 1 . H
  H5C  .1896(2)  .9066(3)  .32964(14)  .049 Uiso calc R 1 . H
  C5B  .7675(2)  .6702(3)  .65362(15)  .0359(6) Uani d . 1 . C
  H5D  .7557(2)  .6662(3)  .59775(15)  .054 Uiso calc R 1 . H
  H5E  .8035(2)  .5929(3)  .67591(15)  .054 Uiso calc R 1 . H
  H5F  .8043(2)  .7487(3)  .67223(15)  .054 Uiso calc R 1 . H
  C6A  .3067(2)  .8232(2)  .24175(13)  .0272(5) Uani d . 1 . C
  C6B  .6884(2)  .6806(2)  .76381(12)  .0246(4) Uani d . 1 . C
  C7A  .2603(2)  .7151(3)  .20209(14)  .0339(5) Uani d . 1 . C
  H7A  .2427(2)  .6443(3)  .22987(14)  .041 Uiso calc R 1 . H
  C7B  .7359(2)  .7856(3)  .80515(14)  .0353(5) Uani d . 1 . C
  H7B  .7533(2)  .8582(3)  .77864(14)  .042 Uiso calc R 1 . H
  C8A  .2397(2)  .7098(3)  .1225(2)  .0435(7) Uani d . 1 . C
  H8A  .2082(2)  .6357(3)  .0966(2)  .052 Uiso calc R 1 . H
  C8B  .7581(2)  .7855(3)  .8846(2)  .0438(6) Uani d . 1 . C
  H8B  .7902(2)  .8579(3)  .9120(2)  .053 Uiso calc R 1 . H
  C9A  .2645(2)  .8109(4)  .0814(2)  .0493(8) Uani d . 1 . C
  H9A  .2490(2)  .8082(4)  .0271(2)  .059 Uiso calc R 1 . H
  C9B  .7337(2)  .6802(3)  .92378(15)  .0440(7) Uani d . 1 . C
  H9B  .7507(2)  .6790(3)  .97810(15)  .053 Uiso calc R 1 . H
  C10A  .3124(2)  .9170(3)  .1199(2)  .0514(8) Uani d . 1 . C
  H10A  .3308(2)  .9865(3)  .0916(2)  .062 Uiso calc R 1 . H
  C10B  .6845(2)  .5768(3)  .8839(2)  .0428(7) Uani d . 1 . C
  H10B  .6663(2)  .5053(3)  .9108(2)  .051 Uiso calc R 1 . H
  C11A  .3342(2)  .9235(3)  .1999(2)  .0375(6) Uani d . 1 . C
  H11A  .3679(2)  .9964(3)  .2255(2)  .045 Uiso calc R 1 . H
  C11B  .6615(2)  .5771(2)  .80398(15)  .0323(5) Uani d . 1 . C
  H11B  .6271(2)  .5060(2)  .77684(15)  .039 Uiso calc R 1 . H
  C12A  .7141(2)  .8397(2)  .37194(13)  .0259(4) Uani d . 1 . C
  C12B  .2814(2)  .6994(2)  .63169(13)  .0248(4) Uani d . 1 . C
  C13A  .7274(2)  .7723(2)  .30795(13)  .0305(5) Uani d . 1 . C
  H13A  .6823(2)  .7798(2)  .26023(13)  .037 Uiso calc R 1 . H
  C13B  .2672(2)  .7755(3)  .69168(13)  .0334(5) Uani d . 1 . C
  H13B  .3078(2)  .7661(3)  .74131(13)  .040 Uiso calc R 1 . H
  C14A  .8078(2)  .6939(2)  .31508(13)  .0333(5) Uani d . 1 . C
  H14A  .8170(2)  .6473(2)  .27179(13)  .040 Uiso calc R 1 . H
  C14B  .1934(2)  .8653(3)  .67878(15)  .0388(6) Uani d . 1 . C
  H14B  .1838(2)  .9173(3)  .72001(15)  .047 Uiso calc R 1 . H
  C15A  .8745(2)  .6826(2)  .38402(14)  .0323(5) Uani d . 1 . C
  C15B  .1333(2)  .8807(3)  .6069(2)  .0386(6) Uani d . 1 . C
  C16A  .8582(2)  .7492(3)  .44735(14)  .0348(5) Uani d . 1 . C
  H16A  .9028(2)  .7407(3)  .49523(14)  .042 Uiso calc R 1 . H
  C16B  .1481(2)  .8024(3)  .5473(2)  .0391(6) Uani d . 1 . C
  H16B  .1070(2)  .8111(3)  .4978(2)  .047 Uiso calc R 1 . H
  C17A  .7788(2)  .8272(2)  .44230(14)  .0321(5) Uani d . 1 . C
  H17A  .7687(2)  .8715(2)  .48608(14)  .039 Uiso calc R 1 . H
  C17B  .2215(2)  .7124(2)  .55898(14)  .0320(5) Uani d . 1 . C
  H17B  .2309(2)  .6600(2)  .51789(14)  .038 Uiso calc R 1 . H
  C18A  .9630(2)  .6009(3)  .3904(2)  .0477(7) Uani d . 1 . C
  H18A  .9479(4)  .5252(12)  .3566(10)  .072 Uiso calc R 1 . H
  H18B  .9861(10)  .5714(19)  .4433(3)  .072 Uiso calc R 1 . H
  H18C 1.0124(6)  .6532(7)  .3754(13)  .072 Uiso calc R 1 . H
  C18B  .0548(3)  .9813(4)  .5931(2)  .0670(10) Uani d . 1 . C
  H18D  .0817(4) 1.0673(6)  .5875(16)  .100 Uiso calc R 1 . H
  H18E  .0248(14)  .982(2)  .6366(8)  .100 Uiso calc R 1 . H
  H18F  .0070(11)  .9594(16)  .5464(9)  .100 Uiso calc R 1 . H
  C19A  .5682(2)  .3907(2)  .34945(14)  .0280(5) Uani d . 1 . C
  C19B  .44258(15) 1.1392(2)  .63670(12)  .0225(4) Uani d . 1 . C
  C20A  .6759(2)  .3872(2)  .3711(2)  .0381(6) Uani d . 1 . C
  H20A  .6991(2)  .4311(2)  .4204(2)  .057 Uiso calc R 1 . H
  H20B  .7008(2)  .4316(2)  .3318(2)  .057 Uiso calc R 1 . H
  H20C  .6976(2)  .2964(2)  .3753(2)  .057 Uiso calc R 1 . H
  C20B  .3351(2) 1.1409(2)  .62759(14)  .0292(5) Uani d . 1 . C
  H20D  .3200(2) 1.1117(2)  .67525(14)  .044 Uiso calc R 1 . H
  H20E  .3048(2) 1.0824(2)  .58582(14)  .044 Uiso calc R 1 . H
  H20F  .3111(2) 1.2297(2)  .61585(14)  .044 Uiso calc R 1 . H
  C21A  .5249(2)  .3365(3)  .4117(2)  .0541(9) Uani d . 1 . C
  H21A  .5513(2)  .3827(3)  .4597(2)  .081 Uiso calc R 1 . H
  H21B  .5399(2)  .2435(3)  .4185(2)  .081 Uiso calc R 1 . H
  H21C  .4556(2)  .3482(3)  .3973(2)  .081 Uiso calc R 1 . H
  C21B  .4731(2) 1.1832(2)  .56551(14)  .0319(5) Uani d . 1 . C
  H21D  .4398(2) 1.1313(2)  .52160(14)  .048 Uiso calc R 1 . H
  H21E  .5421(2) 1.1713(2)  .57311(14)  .048 Uiso calc R 1 . H
  H21F  .4572(2) 1.2754(2)  .55590(14)  .048 Uiso calc R 1 . H
  C22A  .5304(3)  .3236(3)  .2738(2)  .0601(10) Uani d . 1 . C
  H22A  .4606(3)  .3269(3)  .2606(2)  .090 Uiso calc R 1 . H
  H22B  .5515(3)  .2326(3)  .2776(2)  .090 Uiso calc R 1 . H
  H22C  .5547(3)  .3678(3)  .2340(2)  .090 Uiso calc R 1 . H
  C22B  .4932(2) 1.2183(2)  .70588(14)  .0345(5) Uani d . 1 . C
  H22D  .4726(2) 1.1886(2)  .75118(14)  .052 Uiso calc R 1 . H
  H22E  .4774(2) 1.3107(2)  .69690(14)  .052 Uiso calc R 1 . H
  H22F  .5623(2) 1.2066(2)  .71415(14)  .052 Uiso calc R 1 . H
  C1C  .5065(3)  .6320(3)  .1324(2)  .0561(8) Uani d . 1 . C
  H1C  .5131(3)  .6166(3)  .1877(2)  .067 Uiso calc R 1 . H
  H2C  .4774(3)  .7190(3)  .1197(2)  .067 Uiso calc R 1 . H
  Cl1C  .62071(7)  .62867(12)  .11183(7)  .0818(3) Uani d . 1 . Cl
  Cl2C  .43259(7)  .51291(10)  .07961(6)  .0694(3) Uani d . 1 . Cl
  C1D  .4949(3)  .8048(4)  .8934(2)  .0645(9) Uani d . 1 . C
  H1D1  .5514(3)  .7957(4)  .9367(2)  .077 Uiso calc PR  .553(13) 1 H
  H2D1  .4925(3)  .7278(4)  .8598(2)  .077 Uiso calc PR  .553(13) 1 H
  H1D2  .4912(3)  .7426(4)  .8507(2)  .077 Uiso calc PR  .447(13) 2 H
  H2D2  .5575(3)  .7933(4)  .9299(2)  .077 Uiso calc PR  .447(13) 2 H
  Cl1D  .3917(4)  .8089(8)  .9286(4)  .111(2) Uani d P  .553(13) 1 Cl
  Cl2D  .5067(2)  .9410(4)  .8434(2)  .0756(12) Uani d P  .553(13) 1 Cl
  Cl3D  .4096(6)  .7752(9)  .9361(4)  .108(2) Uani d P  .447(13) 2 Cl
  Cl4D  .4849(11)  .9620(9)  .8586(4)  .212(4) Uani d P  .447(13) 2 Cl
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  S1A  .0290(3)  .0204(2)  .0292(3)  -.0010(2)  .0059(2)  .0057(2)
  S1B  .0303(3)  .0202(2)  .0312(3)  .0019(2)  .0082(2)  .0062(2)
  O1A  .0382(9)  .0251(8)  .0232(8)  .0083(7)  .0016(7)  .0000(6)
  O1B  .0296(8)  .0236(7)  .0204(7)  .0059(6)  -.0011(6)  -.0017(6)
  O2A  .0305(8)  .0200(7)  .0231(7)  .0070(6)  .0022(6)  -.0019(6)
  O2B  .0285(7)  .0177(7)  .0199(7)  .0053(6)  .0006(6)  -.0013(5)
  O3A  .0332(8)  .0228(7)  .0165(7)  .0008(6)  .0077(6)  -.0002(6)
  O3B  .0320(9)  .0254(8)  .0191(7)  .0036(6)  .0087(6)  -.0004(6)
  O4A  .0375(9)  .0382(9)  .0323(9)  -.0007(8)  .0075(7)  .0182(7)
  O4B  .0424(10)  .0389(10)  .0341(9)  .0033(8)  .0111(8)  .0178(8)
  O5A  .0383(9)  .0184(8)  .0536(11)  -.0007(7)  .0058(8)  -.0021(7)
  O5B  .0409(10)  .0170(8)  .0571(12)  -.0016(7)  .0109(9)  -.0010(7)
  N1A  .0254(9)  .0190(8)  .0174(8)  .0008(7)  .0049(7)  -.0001(7)
  N1B  .0263(9)  .0191(8)  .0205(9)  .0031(7)  .0053(7)  -.0001(7)
  C1A  .0220(10)  .0205(9)  .0190(9)  .0030(8)  .0063(8)  .0018(7)
  C1B  .0227(10)  .0205(9)  .0184(9)  .0021(8)  .0066(8)  .0007(7)
  C2A  .0239(10)  .0172(9)  .0160(9)  .0030(7)  .0033(8)  -.0007(7)
  C2B  .0253(10)  .0184(9)  .0175(9)  .0039(8)  .0056(8)  -.0005(7)
  C3A  .0256(10)  .0191(9)  .0148(9)  .0029(8)  .0030(8)  .0007(7)
  C3B  .0240(10)  .0181(9)  .0177(9)  .0030(7)  .0025(8)  -.0011(7)
  C4A  .0252(11)  .0225(10)  .0226(10)  .0040(8)  .0047(8)  .0000(8)
  C4B  .0260(11)  .0255(10)  .0229(10)  .0072(8)  .0024(8)  .0009(8)
  C5A  .0299(12)  .0397(13)  .0280(12)  .0100(10)  .0072(10)  -.0016(10)
  C5B  .0268(12)  .0455(14)  .0358(13)  .0151(10)  .0078(10)  .0012(11)
  C6A  .0228(11)  .0350(12)  .0230(11)  .0084(8)  .0039(8)  .0048(9)
  C6B  .0214(10)  .0268(10)  .0230(10)  .0056(8)  -.0001(8)  .0041(8)
  C7A  .0342(13)  .0411(13)  .0246(11)  .0028(10)  .0035(10)  .0007(10)
  C7B  .0376(14)  .0369(13)  .0268(12)  -.0048(10)  -.0015(10)  .0035(10)
  C8A  .0384(15)  .064(2)  .0254(12)  .0061(13)  .0033(11)  -.0053(12)
  C8B  .042(2)  .052(2)  .0293(13)  -.0049(12)  -.0070(11)  -.0037(11)
  C9A  .038(2)  .086(2)  .0224(12)  .016(2)  .0035(11)  .0072(14)
  C9B  .045(2)  .061(2)  .0228(12)  .0066(13)  .0011(11)  .0109(12)
  C10A  .045(2)  .072(2)  .040(2)  .0163(15)  .0151(14)  .032(2)
  C10B  .045(2)  .047(2)  .0347(14)  .0006(12)  .0065(12)  .0162(12)
  C11A  .0354(14)  .0407(14)  .0358(14)  .0094(11)  .0070(11)  .0165(11)
  C11B  .0309(12)  .0290(11)  .0342(13)  .0014(9)  .0021(10)  .0052(9)
  C12A  .0257(11)  .0250(10)  .0277(11)  -.0034(8)  .0074(9)  .0018(8)
  C12B  .0248(10)  .0215(10)  .0305(11)  -.0003(8)  .0115(9)  .0014(8)
  C13A  .0322(12)  .0369(12)  .0225(10)  -.0055(10)  .0070(9)  -.0019(9)
  C13B  .0364(13)  .0424(13)  .0232(11)  .0025(10)  .0104(9)  .0010(10)
  C14A  .0377(13)  .0380(13)  .0270(11)  -.0034(10)  .0133(10)  -.0073(10)
  C14B  .0374(13)  .0473(15)  .0355(13)  .0060(11)  .0164(10)  -.0084(11)
  C15A  .0324(12)  .0316(12)  .0349(12)  .0006(9)  .0120(10)  -.0033(10)
  C15B  .0311(12)  .0441(14)  .0429(14)  .0092(11)  .0132(11)  -.0047(11)
  C16A  .0365(13)  .0389(13)  .0268(11)  .0067(10)  .0031(10)  -.0064(10)
  C16B  .0299(12)  .050(2)  .0347(13)  .0065(11)  .0019(10)  -.0072(11)
  C17A  .0337(12)  .0343(12)  .0273(11)  .0044(10)  .0052(10)  -.0054(9)
  C17B  .0301(12)  .0344(12)  .0311(12)  .0022(9)  .0061(9)  -.0086(10)
  C18A  .045(2)  .057(2)  .0419(15)  .0168(14)  .0121(12)  -.0071(13)
  C18B  .055(2)  .085(3)  .059(2)  .035(2)  .010(2)  -.009(2)
  C19A  .0304(11)  .0168(10)  .0351(12)  .0064(8)  .0044(9)  .0002(8)
  C19B  .0255(10)  .0159(9)  .0248(10)  .0052(8)  .0032(8)  .0011(7)
  C20A  .0323(13)  .0267(12)  .056(2)  .0099(10)  .0109(12)  -.0009(11)
  C20B  .0293(11)  .0224(10)  .0359(12)  .0051(9)  .0080(9)  .0000(9)
  C21A  .059(2)  .0257(13)  .091(3)  .0087(12)  .044(2)  .0131(14)
  C21B  .0347(12)  .0269(11)  .0343(12)  -.0014(9)  .0085(10)  .0056(9)
  C22A  .073(2)  .0325(14)  .057(2)  .0210(14)  -.019(2)  -.0205(13)
  C22B  .0393(13)  .0246(11)  .0343(12)  .0020(9)  -.0018(10)  -.0054(9)
  C1C  .070(2)  .047(2)  .057(2)  -.004(2)  .026(2)  -.0134(15)
  Cl1C  .0561(5)  .1057(8)  .0865(7)  -.0258(5)  .0227(5)  -.0308(6)
  Cl2C  .0667(5)  .0690(5)  .0811(6)  -.0282(4)  .0350(5)  -.0125(5)
  C1D  .058(2)  .073(2)  .068(2)  .009(2)  .024(2)  .000(2)
  Cl1D  .064(2)  .163(4)  .125(4)  -.067(2)  .063(2)  -.057(3)
  Cl2D  .111(3)  .0729(14)  .0584(14)  -.0224(11)  .0510(14)  .0099(10)
  Cl3D  .115(4)  .137(4)  .074(2)  -.056(3)  .023(2)  .036(3)
  Cl4D  .460(13)  .104(4)  .122(4)  -.055(6)  .168(7)  .020(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  S1A O5A . 1.433(2) ?
  S1A O4A . 1.435(2) ?
  S1A N1A . 1.630(2) ?
  S1A C12A . 1.765(2) ?
  S1B O5B . 1.434(2) ?
  S1B O4B . 1.440(2) ?
  S1B N1B . 1.636(2) ?
  S1B C12B . 1.759(2) ?
  O1A C1A . 1.219(3) ?
  O1B C1B . 1.207(2) ?
  O2A C1A . 1.322(2) ?
  O2A C19A . 1.504(2) ?
  O2B C1B . 1.325(2) ?
  O2B C19B . 1.501(2) ?
  O3A C3A . 1.423(2) ?
  O3A H0A .  .86(3) ?
  O3B C3B . 1.425(2) ?
  O3B H0B .  .76(3) ?
  N1A C2A . 1.461(3) ?
  N1A H1A .  .75(3) ?
  N1B C2B . 1.463(3) ?
  N1B H1B .  .87(3) ?
  C1A C2A . 1.526(3) ?
  C1B C2B . 1.529(3) ?
  C2A C3A . 1.549(3) ?
  C2A H2A . 1.00 ?
  C2B C3B . 1.550(3) ?
  C2B H2B . 1.00 ?
  C3A C4A . 1.533(3) ?
  C3A H3A . 1.00 ?
  C3B C4B . 1.542(3) ?
  C3B H3B . 1.00 ?
  C4A C6A . 1.523(3) ?
  C4A C5A . 1.541(3) ?
  C4A H4A . 1.00 ?
  C4B C6B . 1.523(3) ?
  C4B C5B . 1.537(3) ?
  C4B H4B . 1.00 ?
  C5A H5A .  .98 ?
  C5A H5B .  .98 ?
  C5A H5C .  .98 ?
  C5B H5D .  .98 ?
  C5B H5E .  .98 ?
  C5B H5F .  .98 ?
  C6A C11A . 1.388(3) ?
  C6A C7A . 1.401(3) ?
  C6B C11B . 1.390(3) ?
  C6B C7B . 1.395(3) ?
  C7A C8A . 1.393(3) ?
  C7A H7A .  .95 ?
  C7B C8B . 1.389(4) ?
  C7B H7B .  .95 ?
  C8A C9A . 1.370(5) ?
  C8A H8A .  .95 ?
  C8B C9B . 1.381(4) ?
  C8B H8B .  .95 ?
  C9A C10A . 1.385(5) ?
  C9A H9A .  .95 ?
  C9B C10B . 1.380(4) ?
  C9B H9B .  .95 ?
  C10A C11A . 1.401(4) ?
  C10A H10A .  .95 ?
  C10B C11B . 1.398(4) ?
  C10B H10B .  .95 ?
  C11A H11A .  .95 ?
  C11B H11B .  .95 ?
  C12A C17A . 1.390(3) ?
  C12A C13A . 1.395(3) ?
  C12B C13B . 1.386(3) ?
  C12B C17B . 1.394(3) ?
  C13A C14A . 1.393(4) ?
  C13A H13A .  .95 ?
  C13B C14B . 1.386(4) ?
  C13B H13B .  .95 ?
  C14A C15A . 1.384(3) ?
  C14A H14A .  .95 ?
  C14B C15B . 1.386(4) ?
  C14B H14B .  .95 ?
  C15A C16A . 1.396(3) ?
  C15A C18A . 1.509(4) ?
  C15B C16B . 1.396(4) ?
  C15B C18B . 1.509(4) ?
  C16A C17A . 1.383(3) ?
  C16A H16A .  .95 ?
  C16B C17B . 1.383(3) ?
  C16B H16B .  .95 ?
  C17A H17A .  .95 ?
  C17B H17B .  .95 ?
  C18A H18A .  .98 ?
  C18A H18B .  .98 ?
  C18A H18C .  .98 ?
  C18B H18D .  .98 ?
  C18B H18E .  .98 ?
  C18B H18F .  .98 ?
  C19A C22A . 1.508(4) ?
  C19A C20A . 1.511(3) ?
  C19A C21A . 1.512(4) ?
  C19B C21B . 1.519(3) ?
  C19B C22B . 1.521(3) ?
  C19B C20B . 1.521(3) ?
  C20A H20A .  .98 ?
  C20A H20B .  .98 ?
  C20A H20C .  .98 ?
  C20B H20D .  .98 ?
  C20B H20E .  .98 ?
  C20B H20F .  .98 ?
  C21A H21A .  .98 ?
  C21A H21B .  .98 ?
  C21A H21C .  .98 ?
  C21B H21D .  .98 ?
  C21B H21E .  .98 ?
  C21B H21F .  .98 ?
  C22A H22A .  .98 ?
  C22A H22B .  .98 ?
  C22A H22C .  .98 ?
  C22B H22D .  .98 ?
  C22B H22E .  .98 ?
  C22B H22F .  .98 ?
  C1C Cl2C . 1.748(3) ?
  C1C Cl1C . 1.772(4) ?
  C1C H1C .  .99 ?
  C1C H2C .  .99 ?
  C1D Cl3D . 1.628(7) ?
  C1D Cl2D . 1.693(5) ?
  C1D Cl4D . 1.724(9) ?
  C1D Cl1D . 1.752(5) ?
  C1D H1D1 .  .99 ?
  C1D H2D1 .  .99 ?
  C1D H1D2 .  .99 ?
  C1D H2D2 .  .99 ?