#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2013100.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_2013100
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  m601
_journal_page_last  m604
_publ_section_title
;
Solvent-metal interactions in
bis[1,2-dicarba-closo-dodecaboran(12)-1-yl]mercury(II) dichloromethane solvate
and bis[1,12-dicarba-closo-dodecaboran(12)-1-yl]mercury(II) tetrahydrofuran
solvate
;
loop_
_publ_author_name
  'Morel, Pierre'
  'Schaffer, Paul'
  'Britten, James F.'
  'Valliant, John F.'
_chemical_formula_moiety  'C4 H22 B20 Hg , C H2 Cl2'
_chemical_formula_sum  'C5 H24 B20 Cl2 Hg'
_chemical_formula_iupac  '[Hg (C2 B10 H11)2] , C H2 Cl2'
_chemical_formula_weight  571.94
_chemical_melting_point  >583
_symmetry_cell_setting  Triclinic
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  12.4673(18)
_cell_length_b  13.5634(18)
_cell_length_c  13.5910(18)
_cell_angle_alpha  105.642(4)
_cell_angle_beta  101.243(4)
_cell_angle_gamma  90.381(5)
_cell_volume  2166.4(5)
_cell_formula_units_Z  4
_cell_measurement_temperature  100(2)
_exptl_crystal_density_diffrn  1.753
_diffrn_ambient_temperature  100(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  Hg1 0.442031(5) 0.692684(6) 0.228930(6) 0.01086(2) Uani d . 1 . . Hg
  C1A 0.56461(15) 0.79544(16) 0.22163(18) 0.0123(4) Uani d . 1 . . C
  C2A 0.53076(19) 0.8652(2) 0.1353(2) 0.0243(5) Uani d . 1 . . C
  H2A 0.4455 0.8571 0.0838 0.029 Uiso calc R 1 . . H
  B3A 0.61953(19) 0.7667(2) 0.1104(2) 0.0160(5) Uani d . 1 . . B
  H3A 0.5974 0.6932 0.0439 0.019 Uiso calc R 1 . . H
  B4A 0.69909(18) 0.7672(2) 0.2341(2) 0.0163(5) Uani d . 1 . . B
  H4A 0.7311 0.6935 0.2506 0.020 Uiso calc R 1 . . H
  B5A 0.6550(2) 0.8649(2) 0.3316(2) 0.0188(5) Uani d . 1 . . B
  H5A 0.6568 0.8573 0.4134 0.023 Uiso calc R 1 . . H
  B6A 0.55200(18) 0.9227(2) 0.2647(2) 0.0162(5) Uani d . 1 . . B
  H6A 0.4811 0.9547 0.3028 0.019 Uiso calc R 1 . . H
  B7A 0.60085(19) 0.9851(2) 0.1854(2) 0.0181(5) Uani d . 1 . . B
  H7A 0.5667 1.0581 0.1690 0.022 Uiso calc R 1 . . H
  B8A 0.6457(2) 0.8869(2) 0.0872(2) 0.0177(5) Uani d . 1 . . B
  H8A 0.6421 0.8942 0.0050 0.021 Uiso calc R 1 . . H
  B9A 0.75374(19) 0.8265(2) 0.1510(2) 0.0180(5) Uani d . 1 . . B
  H9A 0.8236 0.7935 0.1118 0.022 Uiso calc R 1 . . H
  B10A 0.7754(2) 0.8872(2) 0.2882(2) 0.0191(5) Uani d . 1 . . B
  H10A 0.8599 0.8947 0.3409 0.023 Uiso calc R 1 . . H
  B11A 0.6809(2) 0.9851(2) 0.3089(2) 0.0207(5) Uani d . 1 . . B
  H11A 0.7009 1.0585 0.3757 0.025 Uiso calc R 1 . . H
  B12A 0.74122(18) 0.9615(2) 0.1980(2) 0.0147(4) Uani d . 1 . . B
  H12A 0.8032 1.0196 0.1901 0.018 Uiso calc R 1 . . H
  C1B 0.31721(15) 0.58608(16) 0.22409(17) 0.0111(4) Uani d . 1 . . C
  C2B 0.34841(16) 0.47187(17) 0.23809(19) 0.0135(4) Uani d . 1 . . C
  H2B 0.4380 0.4533 0.2556 0.016 Uiso calc R 1 . . H
  B3B 0.29608(19) 0.4806(2) 0.1145(2) 0.0146(4) Uani d . 1 . . B
  H3B 0.3434 0.4696 0.0488 0.018 Uiso calc R 1 . . H
  B4B 0.19668(18) 0.5738(2) 0.1338(2) 0.0145(4) Uani d . 1 . . B
  H4B 0.1759 0.6254 0.0798 0.017 Uiso calc R 1 . . H
  B5B 0.20080(19) 0.6200(2) 0.2700(2) 0.0150(4) Uani d . 1 . . B
  H5B 0.1828 0.7025 0.3069 0.018 Uiso calc R 1 . . H
  B6B 0.3017(2) 0.5555(2) 0.3362(2) 0.0154(4) Uani d . 1 . . B
  H6B 0.3526 0.5939 0.4172 0.018 Uiso calc R 1 . . H
  B7B 0.2607(2) 0.4226(2) 0.2954(2) 0.0164(5) Uani d . 1 . . B
  H7B 0.2838 0.3716 0.3497 0.020 Uiso calc R 1 . . H
  B8B 0.25714(19) 0.3759(2) 0.1588(2) 0.0161(5) Uani d . 1 . . B
  H8B 0.2778 0.2942 0.1221 0.019 Uiso calc R 1 . . H
  B9B 0.15538(19) 0.4405(2) 0.0924(2) 0.0160(5) Uani d . 1 . . B
  H9B 0.1062 0.4022 0.0107 0.019 Uiso calc R 1 . . H
  B10B 0.09645(18) 0.5266(2) 0.1895(2) 0.0157(5) Uani d . 1 . . B
  H10B 0.0070 0.5458 0.1726 0.019 Uiso calc R 1 . . H
  B11B 0.16135(19) 0.5154(2) 0.3148(2) 0.0146(4) Uani d . 1 . . B
  H11B 0.1160 0.5270 0.3818 0.018 Uiso calc R 1 . . H
  B12B 0.13368(18) 0.4043(2) 0.2050(2) 0.0139(4) Uani d . 1 . . B
  H12B 0.0696 0.3413 0.1984 0.017 Uiso calc R 1 . . H
  Hg2 0.943757(5) 0.191399(6) 0.245883(6) 0.00996(2) Uani d . 1 . . Hg
  C1C 1.06798(15) 0.08810(16) 0.24089(17) 0.0107(4) Uani d . 1 . . C
  C2C 1.04445(17) -0.02572(18) 0.2566(2) 0.0157(4) Uani d . 1 . . C
  H2C 0.9642 -0.0454 0.2775 0.019 Uiso calc R 1 . . H
  B3C 1.1370(2) 0.0594(2) 0.3521(2) 0.0171(5) Uani d . 1 . . B
  H3C 1.1246 0.0979 0.4344 0.021 Uiso calc R 1 . . H
  B4C 1.20466(19) 0.1240(2) 0.2813(2) 0.0163(5) Uani d . 1 . . B
  H4C 1.2392 0.2068 0.3168 0.020 Uiso calc R 1 . . H
  B5C 1.14393(18) 0.0775(2) 0.1467(2) 0.0146(4) Uani d . 1 . . B
  H5C 1.1379 0.1290 0.0923 0.018 Uiso calc R 1 . . H
  B6C 1.03794(19) -0.0165(2) 0.1334(2) 0.0158(5) Uani d . 1 . . B
  H6C 0.9597 -0.0281 0.0710 0.019 Uiso calc R 1 . . H
  B7C 1.0985(2) -0.1210(2) 0.1749(3) 0.0197(5) Uani d . 1 . . B
  H7C 1.0616 -0.2031 0.1399 0.024 Uiso calc R 1 . . H
  B8C 1.1605(2) -0.0732(2) 0.3104(2) 0.0197(5) Uani d . 1 . . B
  H8C 1.1651 -0.1236 0.3658 0.024 Uiso calc R 1 . . H
  B9C 1.2658(2) 0.0208(2) 0.3242(2) 0.0188(5) Uani d . 1 . . B
  H9C 1.3425 0.0335 0.3886 0.023 Uiso calc R 1 . . H
  B10C 1.27050(19) 0.0316(2) 0.1969(2) 0.0172(5) Uani d . 1 . . B
  H10C 1.3506 0.0514 0.1759 0.021 Uiso calc R 1 . . H
  B11C 1.1666(2) -0.0552(2) 0.1047(2) 0.0179(5) Uani d . 1 . . B
  H11C 1.1766 -0.0934 0.0216 0.022 Uiso calc R 1 . . H
  B12C 1.24200(19) -0.0909(2) 0.2143(2) 0.0171(5) Uani d . 1 . . B
  H12C 1.3027 -0.1536 0.2046 0.021 Uiso calc R 1 . . H
  C1D 0.81591(15) 0.28938(16) 0.23029(17) 0.0112(4) Uani d . 1 . . C
  C2D 0.84531(15) 0.41114(17) 0.24228(18) 0.0118(4) Uani d . 1 . . C
  H2D 0.9341 0.4434 0.2664 0.014 Uiso calc R 1 . . H
  B3D 0.78843(18) 0.38116(19) 0.3364(2) 0.0131(4) Uani d . 1 . . B
  H3D 0.8322 0.3907 0.4206 0.016 Uiso calc R 1 . . H
  B4D 0.69340(18) 0.2757(2) 0.2656(2) 0.0138(4) Uani d . 1 . . B
  H4D 0.6724 0.2142 0.3029 0.017 Uiso calc R 1 . . H
  B5D 0.70285(17) 0.2444(2) 0.1318(2) 0.0126(4) Uani d . 1 . . B
  H5D 0.6880 0.1621 0.0799 0.015 Uiso calc R 1 . . H
  B6D 0.80493(18) 0.3300(2) 0.1189(2) 0.0128(4) Uani d . 1 . . B
  H6D 0.8597 0.3056 0.0596 0.015 Uiso calc R 1 . . H
  B7D 0.75953(18) 0.4572(2) 0.1539(2) 0.0136(4) Uani d . 1 . . B
  H7D 0.7834 0.5183 0.1172 0.016 Uiso calc R 1 . . H
  B8D 0.74900(19) 0.4882(2) 0.2878(2) 0.0137(4) Uani d . 1 . . B
  H8D 0.7657 0.5702 0.3402 0.016 Uiso calc R 1 . . H
  B9D 0.64803(19) 0.4023(2) 0.3010(2) 0.0136(4) Uani d . 1 . . B
  H9D 0.5954 0.4264 0.3622 0.016 Uiso calc R 1 . . H
  B10D 0.59436(18) 0.3177(2) 0.1745(2) 0.0140(4) Uani d . 1 . . B
  H10D 0.5056 0.2853 0.1508 0.017 Uiso calc R 1 . . H
  B11D 0.66402(18) 0.3513(2) 0.0833(2) 0.0135(4) Uani d . 1 . . B
  H11D 0.6223 0.3412 -0.0015 0.016 Uiso calc R 1 . . H
  B12D 0.62963(18) 0.4493(2) 0.1882(2) 0.0140(4) Uani d . 1 . . B
  H12D 0.5644 0.5051 0.1735 0.017 Uiso calc R 1 . . H
  C1' 0.5154(2) 0.7531(2) 0.5390(2) 0.0281(6) Uani d . 1 . . C
  H1'A 0.5674 0.7997 0.5949 0.034 Uiso calc R 1 . . H
  H1'B 0.4720 0.7152 0.5702 0.034 Uiso calc R 1 . . H
  Cl1 0.42779(5) 0.82521(6) 0.46934(6) 0.02837(14) Uani d . 1 . . Cl
  Cl2 0.58761(5) 0.66645(6) 0.45757(6) 0.02772(14) Uani d . 1 . . Cl
  C2' 1.0260(3) 0.2807(2) 0.5468(2) 0.0297(6) Uani d . 1 . . C
  H2'B 1.0051 0.3315 0.6041 0.036 Uiso calc R 1 . . H
  H2'A 1.0839 0.2432 0.5760 0.036 Uiso calc R 1 . . H
  Cl3 0.91120(6) 0.19435(6) 0.47796(6) 0.02991(14) Uani d . 1 . . Cl
  Cl4 1.07596(5) 0.34380(6) 0.46492(5) 0.02740(13) Uani d . 1 . . 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
  Hg1 0.00886(3) 0.00956(4) 0.01435(4) -0.00171(2) 0.00235(2) 0.00370(3)
  C1A 0.0098(7) 0.0086(9) 0.0180(11) -0.0012(6) 0.0029(7) 0.0029(7)
  C2A 0.0177(10) 0.0192(13) 0.0413(17) 0.0028(8) 0.0110(10) 0.0136(11)
  B3A 0.0147(9) 0.0162(12) 0.0163(12) -0.0005(8) 0.0060(8) 0.0014(9)
  B4A 0.0086(8) 0.0151(12) 0.0267(14) 0.0009(8) 0.0023(8) 0.0094(10)
  B5A 0.0204(11) 0.0181(13) 0.0153(13) -0.0080(9) 0.0013(9) 0.0021(10)
  B6A 0.0092(9) 0.0085(11) 0.0305(15) -0.0013(7) 0.0045(8) 0.0046(9)
  B7A 0.0120(9) 0.0127(12) 0.0314(15) 0.0004(8) 0.0047(9) 0.0089(10)
  B8A 0.0160(10) 0.0209(14) 0.0172(13) -0.0026(9) 0.0019(8) 0.0082(10)
  B9A 0.0118(9) 0.0161(13) 0.0284(15) 0.0008(8) 0.0074(9) 0.0077(10)
  B10A 0.0135(10) 0.0204(14) 0.0232(14) -0.0043(9) -0.0018(9) 0.0099(11)
  B11A 0.0209(11) 0.0140(13) 0.0216(14) -0.0071(9) 0.0055(9) -0.0053(10)
  B12A 0.0099(8) 0.0134(12) 0.0223(13) -0.0018(8) 0.0039(8) 0.0073(9)
  C1B 0.0090(7) 0.0099(9) 0.0145(10) -0.0006(6) 0.0014(6) 0.0041(7)
  C2B 0.0092(7) 0.0120(10) 0.0204(11) 0.0004(6) 0.0013(7) 0.0079(8)
  B3B 0.0133(9) 0.0153(12) 0.0149(12) -0.0016(8) 0.0040(8) 0.0028(9)
  B4B 0.0105(8) 0.0163(12) 0.0184(12) 0.0004(8) 0.0007(8) 0.0094(9)
  B5B 0.0144(9) 0.0120(12) 0.0207(13) 0.0014(8) 0.0081(8) 0.0051(9)
  B6B 0.0171(10) 0.0156(12) 0.0137(12) -0.0035(8) 0.0023(8) 0.0049(9)
  B7B 0.0145(9) 0.0155(13) 0.0219(13) -0.0015(8) 0.0007(8) 0.0117(10)
  B8B 0.0137(9) 0.0103(12) 0.0229(14) -0.0002(8) 0.0042(8) 0.0022(9)
  B9B 0.0128(9) 0.0175(13) 0.0165(12) -0.0041(8) -0.0001(8) 0.0051(9)
  B10B 0.0098(9) 0.0163(13) 0.0227(13) 0.0008(8) 0.0035(8) 0.0084(10)
  B11B 0.0158(9) 0.0128(12) 0.0161(12) -0.0004(8) 0.0049(8) 0.0042(9)
  B12B 0.0101(8) 0.0118(11) 0.0206(13) -0.0023(7) 0.0026(8) 0.0061(9)
  Hg2 0.00871(3) 0.01004(4) 0.01127(4) 0.00291(2) 0.00151(2) 0.00351(3)
  C1C 0.0084(7) 0.0110(10) 0.0129(10) 0.0020(6) 0.0021(6) 0.0035(7)
  C2C 0.0148(8) 0.0114(10) 0.0251(12) 0.0037(7) 0.0094(8) 0.0085(8)
  B3C 0.0196(10) 0.0184(13) 0.0148(12) 0.0087(9) 0.0041(8) 0.0065(9)
  B4C 0.0116(9) 0.0110(12) 0.0233(13) 0.0015(8) -0.0010(8) 0.0031(9)
  B5C 0.0124(9) 0.0192(13) 0.0153(12) 0.0039(8) 0.0050(8) 0.0083(9)
  B6C 0.0130(9) 0.0165(12) 0.0156(12) 0.0021(8) 0.0025(8) 0.0010(9)
  B7C 0.0169(10) 0.0098(12) 0.0323(16) 0.0020(8) 0.0081(10) 0.0032(10)
  B8C 0.0208(11) 0.0187(14) 0.0276(15) 0.0087(10) 0.0114(10) 0.0150(11)
  B9C 0.0153(10) 0.0184(13) 0.0228(14) 0.0061(9) 0.0010(9) 0.0079(10)
  B10C 0.0128(9) 0.0149(12) 0.0277(14) 0.0036(8) 0.0076(9) 0.0096(10)
  B11C 0.0155(10) 0.0175(13) 0.0214(14) 0.0061(9) 0.0086(9) 0.0028(10)
  B12C 0.0139(9) 0.0131(12) 0.0265(14) 0.0053(8) 0.0070(9) 0.0070(10)
  C1D 0.0084(7) 0.0110(10) 0.0152(10) 0.0030(6) 0.0020(6) 0.0055(7)
  C2D 0.0091(7) 0.0109(10) 0.0159(10) 0.0007(6) 0.0009(6) 0.0056(7)
  B3D 0.0134(9) 0.0134(12) 0.0130(11) 0.0038(8) 0.0028(7) 0.0042(8)
  B4D 0.0125(9) 0.0137(12) 0.0173(12) 0.0020(8) 0.0051(8) 0.0060(9)
  B5D 0.0093(8) 0.0132(11) 0.0150(11) 0.0009(7) 0.0018(7) 0.0038(8)
  B6D 0.0100(8) 0.0157(12) 0.0136(11) 0.0019(7) 0.0018(7) 0.0059(9)
  B7D 0.0103(8) 0.0135(12) 0.0179(12) 0.0023(7) 0.0017(8) 0.0069(9)
  B8D 0.0130(9) 0.0123(12) 0.0160(12) 0.0017(8) 0.0014(8) 0.0053(9)
  B9D 0.0126(9) 0.0144(12) 0.0149(12) 0.0027(8) 0.0055(8) 0.0039(9)
  B10D 0.0093(8) 0.0148(12) 0.0191(12) 0.0013(7) 0.0028(8) 0.0066(9)
  B11D 0.0092(8) 0.0165(12) 0.0143(11) 0.0015(8) -0.0011(7) 0.0055(9)
  B12D 0.0087(8) 0.0149(12) 0.0193(12) 0.0021(7) 0.0022(7) 0.0067(9)
  C1' 0.0329(13) 0.0329(16) 0.0148(13) -0.0088(11) 0.0008(10) 0.0037(11)
  Cl1 0.0285(3) 0.0277(4) 0.0271(3) 0.0033(2) 0.0103(2) 0.0011(3)
  Cl2 0.0230(3) 0.0340(4) 0.0277(3) 0.0042(2) -0.0002(2) 0.0149(3)
  C2' 0.0440(15) 0.0323(16) 0.0127(12) 0.0154(12) 0.0032(10) 0.0078(10)
  Cl3 0.0374(3) 0.0334(4) 0.0293(4) 0.0084(3) 0.0172(3) 0.0186(3)
  Cl4 0.0236(3) 0.0328(4) 0.0199(3) -0.0035(2) -0.0037(2) 0.0033(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
  Hg1 C1A . 2.096(2) ?
  Hg1 C1B . 2.097(2) ?
  C1A B6A . 1.686(3) ?
  C1A C2A . 1.691(4) ?
  C1A B4A . 1.709(3) ?
  C1A B5A . 1.721(3) ?
  C1A B3A . 1.730(3) ?
  C2A B6A . 1.688(4) ?
  C2A B7A . 1.739(4) ?
  C2A B8A . 1.741(4) ?
  C2A B3A . 1.745(4) ?
  C2A H2A . 1.1400 ?
  B3A B9A . 1.773(4) ?
  B3A B4A . 1.776(4) ?
  B3A B8A . 1.782(4) ?
  B3A H3A . 1.1400 ?
  B4A B10A . 1.776(4) ?
  B4A B5A . 1.777(4) ?
  B4A B9A . 1.780(4) ?
  B4A H4A . 1.1400 ?
  B5A B6A . 1.741(4) ?
  B5A B10A . 1.768(4) ?
  B5A B11A . 1.777(4) ?
  B5A H5A . 1.1400 ?
  B6A B7A . 1.729(4) ?
  B6A B11A . 1.729(4) ?
  B6A H6A . 1.1400 ?
  B7A B12A . 1.765(3) ?
  B7A B11A . 1.777(4) ?
  B7A B8A . 1.792(4) ?
  B7A H7A . 1.1400 ?
  B8A B12A . 1.781(4) ?
  B8A B9A . 1.784(4) ?
  B8A H8A . 1.1400 ?
  B9A B10A . 1.789(4) ?
  B9A B12A . 1.788(4) ?
  B9A H9A . 1.1400 ?
  B10A B12A . 1.780(4) ?
  B10A B11A . 1.783(4) ?
  B10A H10A . 1.1400 ?
  B11A B12A . 1.768(4) ?
  B11A H11A . 1.1400 ?
  B12A H12A . 1.1400 ?
  C1B C2B . 1.651(3) ?
  C1B B5B . 1.707(3) ?
  C1B B4B . 1.720(3) ?
  C1B B6B . 1.729(4) ?
  C1B B3B . 1.740(4) ?
  C2B B7B . 1.689(3) ?
  C2B B8B . 1.702(4) ?
  C2B B6B . 1.703(4) ?
  C2B B3B . 1.716(4) ?
  C2B H2B . 1.1400 ?
  B3B B9B . 1.777(3) ?
  B3B B4B . 1.781(3) ?
  B3B B8B . 1.784(4) ?
  B3B H3B . 1.1400 ?
  B4B B5B . 1.777(4) ?
  B4B B10B . 1.778(4) ?
  B4B B9B . 1.782(4) ?
  B4B H4B . 1.1400 ?
  B5B B6B . 1.776(4) ?
  B5B B10B . 1.780(4) ?
  B5B B11B . 1.789(4) ?
  B5B H5B . 1.1400 ?
  B6B B11B . 1.773(3) ?
  B6B B7B . 1.777(4) ?
  B6B H6B . 1.1400 ?
  B7B B12B . 1.775(3) ?
  B7B B11B . 1.777(4) ?
  B7B B8B . 1.784(4) ?
  B7B H7B . 1.1400 ?
  B8B B12B . 1.779(3) ?
  B8B B9B . 1.786(4) ?
  B8B H8B . 1.1400 ?
  B9B B10B . 1.790(4) ?
  B9B B12B . 1.794(4) ?
  B9B H9B . 1.1400 ?
  B10B B12B . 1.780(4) ?
  B10B B11B . 1.784(4) ?
  B10B H10B . 1.1400 ?
  B11B B12B . 1.787(4) ?
  B11B H11B . 1.1400 ?
  B12B H12B . 1.1400 ?
  Hg2 C1C . 2.0940(19) ?
  Hg2 C1D . 2.0976(19) ?
  C1C C2C . 1.646(3) ?
  C1C B4C . 1.710(3) ?
  C1C B5C . 1.712(3) ?
  C1C B6C . 1.717(3) ?
  C1C B3C . 1.730(3) ?
  C2C B6C . 1.698(4) ?
  C2C B7C . 1.699(4) ?
  C2C B8C . 1.702(3) ?
  C2C B3C . 1.715(4) ?
  C2C H2C . 1.1400 ?
  B3C B9C . 1.771(4) ?
  B3C B8C . 1.778(4) ?
  B3C B4C . 1.780(4) ?
  B3C H3C . 1.1400 ?
  B4C B5C . 1.774(4) ?
  B4C B10C . 1.779(4) ?
  B4C B9C . 1.779(4) ?
  B4C H4C . 1.1400 ?
  B5C B11C . 1.779(4) ?
  B5C B6C . 1.779(4) ?
  B5C B10C . 1.779(3) ?
  B5C H5C . 1.1400 ?
  B6C B11C . 1.774(3) ?
  B6C B7C . 1.782(4) ?
  B6C H6C . 1.1400 ?
  B7C B12C . 1.776(4) ?
  B7C B11C . 1.787(4) ?
  B7C B8C . 1.790(5) ?
  B7C H7C . 1.1400 ?
  B8C B9C . 1.770(4) ?
  B8C B12C . 1.774(4) ?
  B8C H8C . 1.1400 ?
  B9C B10C . 1.788(4) ?
  B9C B12C . 1.793(4) ?
  B9C H9C . 1.1400 ?
  B10C B12C . 1.784(4) ?
  B10C B11C . 1.785(4) ?
  B10C H10C . 1.1400 ?
  B11C B12C . 1.784(4) ?
  B11C H11C . 1.1400 ?
  B12C H12C . 1.1400 ?
  C1D C2D . 1.647(3) ?
  C1D B4D . 1.711(3) ?
  C1D B5D . 1.721(3) ?
  C1D B3D . 1.725(3) ?
  C1D B6D . 1.727(3) ?
  C2D B8D . 1.696(3) ?
  C2D B7D . 1.700(3) ?
  C2D B3D . 1.713(3) ?
  C2D B6D . 1.716(3) ?
  C2D H2D . 1.1400 ?
  B3D B9D . 1.769(3) ?
  B3D B4D . 1.779(4) ?
  B3D B8D . 1.785(4) ?
  B3D H3D . 1.1400 ?
  B4D B5D . 1.780(4) ?
  B4D B9D . 1.781(4) ?
  B4D B10D . 1.782(3) ?
  B4D H4D . 1.1400 ?
  B5D B10D . 1.779(3) ?
  B5D B11D . 1.781(4) ?
  B5D B6D . 1.782(4) ?
  B5D H5D . 1.1400 ?
  B6D B11D . 1.776(3) ?
  B6D B7D . 1.789(3) ?
  B6D H6D . 1.1400 ?
  B7D B12D . 1.780(3) ?
  B7D B8D . 1.785(4) ?
  B7D B11D . 1.787(4) ?
  B7D H7D . 1.1400 ?
  B8D B12D . 1.774(4) ?
  B8D B9D . 1.777(4) ?
  B8D H8D . 1.1400 ?
  B9D B10D . 1.788(4) ?
  B9D B12D . 1.790(4) ?
  B9D H9D . 1.1400 ?
  B10D B12D . 1.787(4) ?
  B10D B11D . 1.793(4) ?
  B10D H10D . 1.1400 ?
  B11D B12D . 1.791(4) ?
  B11D H11D . 1.1400 ?
  B12D H12D . 1.1400 ?
  C1' Cl2 . 1.766(3) ?
  C1' Cl1 . 1.777(3) ?
  C1' H1'A . 0.9700 ?
  C1' H1'B . 0.9700 ?
  C2' Cl4 . 1.770(3) ?
  C2' Cl3 . 1.778(3) ?
  C2' H2'B . 0.9700 ?
  C2' H2'A . 0.9700 ?
_cod_database_code 2013100