#------------------------------------------------------------------------------
#$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2008102.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_2008102
loop_
_publ_author_name
'Turpeinen, Urho'
'H\"am\"al\"anen, Reijo'
'Mutikainen, Ilpo'
_publ_section_title
;
Aquatetrakis[(4-chlorobenzoato)(\m~3~-2-dimethylaminoethanolato)copper(II)]
hydrate
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              50
_journal_page_last               52
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac
'[Cu4 (C7 H4 Cl O2)4 (C4 H10 N O)4 (H2 O)], H2 O'
_chemical_formula_sum            'C44 H60 Cl4 Cu4 N4 O14'
_chemical_formula_weight         1264.92
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P c c n'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   27.447(9)
_cell_length_b                   20.311(6)
_cell_length_c                   18.718(5)
_cell_measurement_temperature    193(2)
_cell_volume                     10435(5)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.610
_refine_ls_R_factor_obs          0.075
_refine_ls_wR_factor_obs         0.133
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2008102
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'x+1/2, -y, -z+1/2'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'-x-1/2, y, z-1/2'
'x, -y-1/2, z-1/2'
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
Cu1 0.48943(3) 0.18395(5) 0.19467(6) 0.0323(3) Uani d . 1 . . Cu
Cu2 0.49816(3) 0.04550(5) 0.16137(6) 0.0334(3) Uani d . 1 . . Cu
Cu3 0.56076(4) 0.10451(5) 0.31374(6) 0.0337(3) Uani d . 1 . . Cu
Cu4 0.45924(4) 0.08637(5) 0.34047(6) 0.0367(3) Uani d . 1 . . Cu
Cl1 0.22388(10) 0.39862(19) 0.2362(2) 0.1008(12) Uani d . 1 . . Cl
Cl2 0.77352(11) -0.0996(2) 0.0229(2) 0.1140(14) Uani d . 1 . . Cl
Cl3 0.74156(12) 0.43555(16) 0.40690(19) 0.0930(11) Uani d . 1 . . Cl
Cl4 0.21364(9) -0.17055(14) 0.35139(16) 0.0652(8) Uani d . 1 . . Cl
O11 0.54147(18) 0.1207(2) 0.1841(3) 0.0302(13) Uani d . 1 . . O
O12 0.43625(19) 0.2446(3) 0.2042(3) 0.0411(15) Uani d . 1 . . O
O13 0.4091(2) 0.2310(3) 0.0921(3) 0.0487(17) Uani d . 1 . . O
O21 0.45010(17) 0.1036(3) 0.2025(3) 0.0356(14) Uani d . 1 . . O
O22 0.5529(2) -0.0019(3) 0.1236(3) 0.0395(15) Uani d . 1 . . O
O23 0.5393(2) -0.1094(3) 0.1186(4) 0.0612(19) Uani d . 1 . . O
O31 0.51265(18) 0.0360(2) 0.2988(3) 0.0334(13) Uani d . 1 . . O
O32 0.6084(2) 0.1731(3) 0.3244(3) 0.0424(15) Uani d . 1 . . O
O33 0.5922(2) 0.1783(3) 0.4420(3) 0.0518(17) Uani d . 1 . . O
O41 0.50198(18) 0.1606(3) 0.3200(3) 0.0331(13) Uani d . 1 . . O
O42 0.4093(2) 0.0214(3) 0.3418(3) 0.0454(15) Uani d . 1 . . O
O43 0.4317(2) -0.0426(3) 0.4332(4) 0.0604(19) Uani d . 1 . . O
O1 0.4777(2) 0.1446(3) 0.0336(4) 0.072(2) Uani d . 1 . . O
H11 0.4745 0.1291 -0.0106 0.086 Uiso d R 1 . . H
H12 0.4524 0.1686 0.0498 0.086 Uiso d R 1 . . H
O2 0.5090(5) 0.0638(8) 0.4606(7) 0.233(8) Uani d . 1 . . O
H21 0.4860 0.0340 0.4518 0.280 Uiso d R 1 . . H
H22 0.5295 0.0561 0.4972 0.280 Uiso d R 1 . . H
N1 0.5397(2) 0.2530(3) 0.1653(4) 0.0344(16) Uani d . 1 . . N
N2 0.4394(2) -0.0068(3) 0.1267(4) 0.0382(17) Uani d . 1 . . N
N3 0.6099(2) 0.0294(4) 0.3249(4) 0.0416(19) Uani d . 1 . . N
N4 0.4229(3) 0.1492(4) 0.4037(4) 0.048(2) Uani d . 1 . . N
C11 0.5763(3) 0.1469(4) 0.1355(5) 0.040(2) Uani d . 1 . . C
H11A 0.5631 0.1466 0.0863 0.048 Uiso calc R 1 . . H
H11B 0.6065 0.1203 0.1364 0.048 Uiso calc R 1 . . H
C12 0.5869(3) 0.2166(4) 0.1590(5) 0.037(2) Uani d . 1 . . C
H12A 0.6038 0.2163 0.2057 0.044 Uiso calc R 1 . . H
H12B 0.6082 0.2386 0.1236 0.044 Uiso calc R 1 . . H
C13 0.5449(3) 0.3058(4) 0.2193(5) 0.049(2) Uani d . 1 . . C
H13A 0.5693 0.3377 0.2031 0.073 Uiso calc R 1 . . H
H13B 0.5553 0.2865 0.2649 0.073 Uiso calc R 1 . . H
H13C 0.5135 0.3280 0.2258 0.073 Uiso calc R 1 . . H
C14 0.5261(3) 0.2840(5) 0.0969(5) 0.053(3) Uani d . 1 . . C
H14A 0.5506 0.3168 0.0838 0.079 Uiso calc R 1 . . H
H14B 0.4943 0.3054 0.1018 0.079 Uiso calc R 1 . . H
H14C 0.5243 0.2502 0.0595 0.079 Uiso calc R 1 . . H
C15 0.4054(3) 0.2515(4) 0.1535(5) 0.039(2) Uiso d . 1 . . C
C16 0.3600(3) 0.2898(4) 0.1750(5) 0.036(2) Uiso d . 1 . . C
C17 0.3216(3) 0.2949(5) 0.1265(5) 0.052(3) Uiso d . 1 . . C
H17A 0.3239 0.2752 0.0806 0.062 Uiso calc R 1 . . H
C18 0.2795(4) 0.3294(5) 0.1465(6) 0.064(3) Uiso d . 1 . . C
H18A 0.2532 0.3344 0.1139 0.077 Uiso calc R 1 . . H
C19 0.2769(3) 0.3559(5) 0.2137(5) 0.050(3) Uiso d . 1 . . C
C110 0.3146(3) 0.3522(5) 0.2608(5) 0.049(2) Uiso d . 1 . . C
H11C 0.3124 0.3727 0.3064 0.059 Uiso calc R 1 . . H
C111 0.3559(3) 0.3182(4) 0.2414(5) 0.037(2) Uiso d . 1 . . C
H11D 0.3820 0.3142 0.2744 0.045 Uiso calc R 1 . . H
C21 0.4016(3) 0.0884(4) 0.1835(5) 0.045(2) Uani d . 1 . . C
H21A 0.3839 0.1295 0.1720 0.054 Uiso calc R 1 . . H
H21B 0.3850 0.0672 0.2245 0.054 Uiso calc R 1 . . H
C22 0.4003(3) 0.0439(5) 0.1213(5) 0.056(3) Uani d . 1 . . C
H22A 0.4047 0.0697 0.0770 0.067 Uiso calc R 1 . . H
H22B 0.3681 0.0219 0.1189 0.067 Uiso calc R 1 . . H
C23 0.4275(3) -0.0585(5) 0.1772(5) 0.053(3) Uani d . 1 . . C
H23A 0.3992 -0.0832 0.1597 0.080 Uiso calc R 1 . . H
H23B 0.4198 -0.0389 0.2237 0.080 Uiso calc R 1 . . H
H23C 0.4553 -0.0883 0.1822 0.080 Uiso calc R 1 . . H
C24 0.4438(3) -0.0340(5) 0.0547(5) 0.051(3) Uani d . 1 . . C
H24A 0.4140 -0.0582 0.0427 0.077 Uiso calc R 1 . . H
H24B 0.4718 -0.0639 0.0528 0.077 Uiso calc R 1 . . H
H24C 0.4485 0.0020 0.0205 0.077 Uiso calc R 1 . . H
C25 0.5649(3) -0.0597(4) 0.1129(5) 0.038(2) Uiso d . 1 . . C
C26 0.6173(3) -0.0700(5) 0.0859(5) 0.041(2) Uani d . 1 . . C
C27 0.6488(3) -0.0186(5) 0.0856(5) 0.046(2) Uani d . 1 . . C
H27A 0.6375 0.0239 0.0989 0.055 Uiso calc R 1 . . H
C28 0.6977(4) -0.0270(5) 0.0663(5) 0.056(3) Uiso d . 1 . . C
H28A 0.7197 0.0090 0.0674 0.068 Uiso calc R 1 . . H
C29 0.7128(4) -0.0882(5) 0.0457(6) 0.058(3) Uiso d . 1 . . C
C210 0.6812(4) -0.1394(6) 0.0426(6) 0.068(3) Uiso d . 1 . . C
H21C 0.6921 -0.1813 0.0266 0.081 Uiso calc R 1 . . H
C211 0.6326(4) -0.1307(5) 0.0630(5) 0.054(3) Uiso d . 1 . . C
H21D 0.6104 -0.1665 0.0610 0.065 Uiso calc R 1 . . H
C31 0.5308(3) -0.0251(4) 0.3238(5) 0.047(2) Uani d . 1 . . C
H31A 0.5121 -0.0618 0.3022 0.056 Uiso calc R 1 . . H
H31B 0.5273 -0.0278 0.3764 0.056 Uiso calc R 1 . . H
C32 0.5828(4) -0.0300(5) 0.3035(6) 0.062(3) Uani d . 1 . . C
H32A 0.5975 -0.0690 0.3267 0.074 Uiso calc R 1 . . H
H32B 0.5854 -0.0358 0.2511 0.074 Uiso calc R 1 . . H
C33 0.6529(4) 0.0374(6) 0.2780(6) 0.067(3) Uani d . 1 . . C
H33A 0.6752 0.0004 0.2853 0.100 Uiso calc R 1 . . H
H33B 0.6695 0.0787 0.2897 0.100 Uiso calc R 1 . . H
H33C 0.6423 0.0384 0.2280 0.100 Uiso calc R 1 . . H
C34 0.6264(4) 0.0254(5) 0.3996(4) 0.056(3) Uani d . 1 . . C
H34A 0.6499 -0.0107 0.4045 0.083 Uiso calc R 1 . . H
H34B 0.5984 0.0171 0.4307 0.083 Uiso calc R 1 . . H
H34C 0.6420 0.0669 0.4132 0.083 Uiso calc R 1 . . H
C35 0.6132(3) 0.1972(4) 0.3884(5) 0.038(2) Uiso d . 1 . . C
C36 0.6467(3) 0.2561(4) 0.3919(5) 0.037(2) Uiso d . 1 . . C
C37 0.6468(3) 0.2946(5) 0.4528(5) 0.050(3) Uiso d . 1 . . C
H37A 0.6264 0.2833 0.4919 0.059 Uiso calc R 1 . . H
C38 0.6762(3) 0.3488(5) 0.4570(6) 0.056(3) Uiso d . 1 . . C
H38A 0.6756 0.3752 0.4989 0.067 Uiso calc R 1 . . H
C39 0.7062(4) 0.3652(5) 0.4023(5) 0.052(3) Uiso d . 1 . . C
C310 0.7070(4) 0.3285(5) 0.3413(6) 0.060(3) Uiso d . 1 . . C
H31C 0.7277 0.3405 0.3028 0.072 Uiso calc R 1 . . H
C311 0.6769(3) 0.2726(5) 0.3359(6) 0.056(3) Uiso d . 1 . . C
H31D 0.6774 0.2464 0.2939 0.068 Uiso calc R 1 . . H
C41 0.4909(3) 0.2163(5) 0.3640(5) 0.050(3) Uani d . 1 . . C
H41A 0.5216 0.2351 0.3828 0.060 Uiso calc R 1 . . H
H41D 0.4747 0.2504 0.3347 0.060 Uiso calc R 1 . . H
C42 0.4600(4) 0.1992(6) 0.4224(7) 0.093(5) Uani d . 1 . . C
H42A 0.4433 0.2394 0.4396 0.111 Uiso calc R 1 . . H
H42B 0.4803 0.1822 0.4620 0.111 Uiso calc R 1 . . H
C43 0.3819(4) 0.1765(5) 0.3648(7) 0.081(4) Uani d . 1 . . C
H43A 0.3642 0.2073 0.3956 0.121 Uiso calc R 1 . . H
H43B 0.3600 0.1409 0.3501 0.121 Uiso calc R 1 . . H
H43C 0.3938 0.1999 0.3224 0.121 Uiso calc R 1 . . H
C44 0.4043(4) 0.1222(6) 0.4710(6) 0.076(4) Uani d . 1 . . C
H44A 0.3873 0.1569 0.4975 0.114 Uiso calc R 1 . . H
H44B 0.4316 0.1057 0.4996 0.114 Uiso calc R 1 . . H
H44C 0.3817 0.0861 0.4608 0.114 Uiso calc R 1 . . H
C45 0.4028(3) -0.0247(4) 0.3852(5) 0.040(2) Uiso d . 1 . . C
C46 0.3561(3) -0.0627(4) 0.3780(5) 0.038(2) Uiso d . 1 . . C
C47 0.3444(3) -0.1156(4) 0.4216(5) 0.042(2) Uiso d . 1 . . C
H47A 0.3670 -0.1295 0.4571 0.050 Uiso calc R 1 . . H
C48 0.3007(3) -0.1485(4) 0.4145(5) 0.041(2) Uiso d . 1 . . C
H48A 0.2929 -0.1843 0.4451 0.049 Uiso calc R 1 . . H
C49 0.2688(3) -0.1288(4) 0.3624(5) 0.044(2) Uiso d . 1 . . C
C410 0.2783(3) -0.0756(5) 0.3198(5) 0.049(2) Uiso d . 1 . . C
H41B 0.2548 -0.0611 0.2860 0.059 Uiso calc R 1 . . H
C411 0.3219(3) -0.0434(5) 0.3262(5) 0.047(2) Uiso d . 1 . . C
H41C 0.3292 -0.0077 0.2952 0.057 Uiso calc R 1 . . H
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
Cu1 0.0284(5) 0.0319(6) 0.0364(6) 0.0026(5) 0.0013(5) 0.0023(5)
Cu2 0.0275(5) 0.0342(5) 0.0386(6) -0.0010(5) 0.0016(5) -0.0039(5)
Cu3 0.0308(5) 0.0362(6) 0.0342(6) -0.0017(5) -0.0013(5) 0.0001(5)
Cu4 0.0326(5) 0.0343(6) 0.0431(6) -0.0044(5) 0.0073(5) -0.0021(5)
Cl1 0.0484(17) 0.125(3) 0.129(3) 0.0417(19) 0.0094(19) -0.022(3)
Cl2 0.0507(18) 0.179(4) 0.112(3) 0.034(2) 0.0116(19) -0.041(3)
Cl3 0.083(2) 0.086(2) 0.109(3) -0.0476(19) 0.020(2) -0.028(2)
Cl4 0.0388(13) 0.0730(19) 0.084(2) -0.0205(13) -0.0052(14) 0.0048(16)
O11 0.030(3) 0.028(3) 0.033(3) -0.002(2) 0.005(3) 0.004(2)
O12 0.035(3) 0.041(3) 0.047(4) 0.013(3) -0.005(3) -0.002(3)
O13 0.047(4) 0.058(4) 0.041(4) 0.014(3) 0.002(3) -0.007(3)
O21 0.020(3) 0.043(3) 0.044(4) 0.000(2) 0.000(2) -0.005(3)
O22 0.036(3) 0.037(3) 0.045(4) 0.005(3) 0.004(3) -0.004(3)
O23 0.053(4) 0.049(4) 0.082(5) -0.001(4) 0.010(4) 0.001(4)
O31 0.034(3) 0.030(3) 0.037(3) 0.000(3) 0.001(3) 0.000(3)
O32 0.037(3) 0.048(4) 0.043(4) -0.010(3) -0.002(3) 0.006(3)
O33 0.058(4) 0.062(4) 0.035(4) -0.016(4) 0.007(3) 0.009(3)
O41 0.030(3) 0.034(3) 0.035(3) -0.002(2) 0.004(3) -0.005(3)
O42 0.046(4) 0.045(4) 0.046(4) -0.012(3) 0.004(3) 0.004(3)
O43 0.040(4) 0.070(5) 0.071(5) -0.020(4) -0.010(4) 0.019(4)
O1 0.066(5) 0.080(5) 0.070(5) 0.014(4) -0.002(4) -0.016(4)
O2 0.232(16) 0.35(2) 0.122(11) 0.142(15) -0.056(11) -0.014(12)
N1 0.036(4) 0.031(4) 0.036(4) -0.001(3) -0.001(3) 0.004(3)
N2 0.037(4) 0.042(4) 0.036(4) -0.007(4) -0.008(3) -0.001(4)
N3 0.034(4) 0.049(5) 0.042(5) 0.005(4) -0.003(3) -0.003(4)
N4 0.035(4) 0.052(5) 0.057(5) -0.006(4) 0.019(4) -0.002(4)
C11 0.029(5) 0.049(6) 0.043(6) 0.000(4) 0.008(4) -0.006(5)
C12 0.026(4) 0.040(5) 0.045(5) -0.006(4) -0.001(4) 0.001(4)
C13 0.049(6) 0.040(6) 0.057(6) -0.004(5) 0.007(5) -0.011(5)
C14 0.053(6) 0.051(6) 0.055(7) -0.013(5) -0.007(5) 0.017(5)
C21 0.027(5) 0.047(6) 0.061(6) -0.002(4) -0.003(4) -0.006(5)
C22 0.036(5) 0.070(7) 0.061(7) 0.005(5) -0.010(5) -0.006(6)
C23 0.047(6) 0.065(7) 0.047(6) -0.017(5) 0.000(5) 0.004(5)
C24 0.046(6) 0.076(7) 0.033(5) -0.014(5) -0.011(5) -0.008(5)
C26 0.042(5) 0.045(6) 0.037(5) 0.014(5) -0.002(4) 0.002(4)
C27 0.038(5) 0.050(6) 0.050(6) 0.002(5) 0.004(5) -0.005(5)
C31 0.049(6) 0.027(5) 0.064(7) 0.004(4) -0.007(5) 0.008(5)
C32 0.062(7) 0.057(7) 0.066(7) 0.019(6) -0.012(6) -0.008(6)
C33 0.057(7) 0.089(9) 0.055(7) 0.024(6) 0.009(6) 0.002(6)
C34 0.057(6) 0.083(8) 0.027(5) 0.020(6) 0.000(5) 0.002(5)
C41 0.046(6) 0.048(6) 0.057(7) -0.005(5) 0.014(5) -0.023(5)
C42 0.083(9) 0.088(9) 0.107(11) -0.039(8) 0.051(8) -0.061(8)
C43 0.082(9) 0.062(8) 0.098(10) 0.021(7) 0.027(8) -0.001(7)
C44 0.073(8) 0.103(10) 0.052(7) 0.007(7) 0.029(6) -0.011(7)
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
Cu1 O12 . 1.919(5) yes
Cu1 O11 . 1.932(5) yes
Cu1 O21 . 1.962(5) yes
Cu1 N1 . 2.043(7) yes
Cu1 O41 . 2.417(5) yes
Cu1 Cu2 . 2.8902(16) yes
Cu2 O22 . 1.918(5) yes
Cu2 O21 . 1.930(5) yes
Cu2 O11 . 1.982(5) yes
Cu2 N2 . 2.037(7) yes
Cu2 O31 . 2.611(5) yes
Cu3 O32 . 1.921(5) yes
Cu3 O31 . 1.939(5) yes
Cu3 O41 . 1.979(5) yes
Cu3 N3 . 2.047(7) yes
Cu3 O11 . 2.505(3) yes
Cu3 Cu4 . 2.8549(17) yes
Cu4 O42 . 1.904(6) yes
Cu4 O41 . 1.949(5) yes
Cu4 O31 . 1.951(5) yes
Cu4 N4 . 2.007(8) yes
Cu4 O21 . 2.618(5) yes
Cu4 O2 . 2.671(12) yes
Cl1 C19 . 1.745(10) ?
Cl2 C29 . 1.735(10) ?
Cl3 C39 . 1.729(10) ?
Cl4 C49 . 1.747(9) ?
O11 C11 . 1.423(9) ?
O12 C15 . 1.280(10) ?
O13 C15 . 1.227(10) ?
O21 C21 . 1.413(9) ?
O22 C25 . 1.238(10) ?
O23 C25 . 1.235(10) ?
O31 C31 . 1.417(9) ?
O32 C35 . 1.300(10) ?
O33 C35 . 1.221(10) ?
O41 C41 . 1.432(9) ?
O42 C45 . 1.252(10) ?
O43 C45 . 1.252(10) ?
O1 H11 . 0.8900 ?
O1 H12 . 0.9000 ?
O2 H21 . 0.8900 ?
O2 H22 . 0.9001 ?
N1 C14 . 1.475(11) ?
N1 C13 . 1.481(10) ?
N1 C12 . 1.494(10) ?
N2 C23 . 1.449(10) ?
N2 C24 . 1.460(10) ?
N2 C22 . 1.492(11) ?
N3 C34 . 1.472(11) ?
N3 C32 . 1.473(11) ?
N3 C33 . 1.477(11) ?
N4 C43 . 1.451(13) ?
N4 C44 . 1.465(12) ?
N4 C42 . 1.480(12) ?
C11 C12 . 1.511(11) ?
C11 H11A . 0.9900 ?
C11 H11B . 0.9900 ?
C12 H12A . 0.9900 ?
C12 H12B . 0.9900 ?
C13 H13A . 0.9800 ?
C13 H13B . 0.9800 ?
C13 H13C . 0.9800 ?
C14 H14A . 0.9800 ?
C14 H14B . 0.9800 ?
C14 H14C . 0.9800 ?
C15 C16 . 1.523(11) ?
C16 C111 . 1.375(11) ?
C16 C17 . 1.394(12) ?
C17 C18 . 1.403(13) ?
C17 H17A . 0.9500 ?
C18 C19 . 1.369(13) ?
C18 H18A . 0.9500 ?
C19 C110 . 1.363(12) ?
C110 C111 . 1.376(12) ?
C110 H11C . 0.9500 ?
C111 H11D . 0.9500 ?
C21 C22 . 1.474(12) ?
C21 H21A . 0.9900 ?
C21 H21B . 0.9900 ?
C22 H22A . 0.9900 ?
C22 H22B . 0.9900 ?
C23 H23A . 0.9800 ?
C23 H23B . 0.9800 ?
C23 H23C . 0.9800 ?
C24 H24A . 0.9800 ?
C24 H24B . 0.9800 ?
C24 H24C . 0.9800 ?
C25 C26 . 1.538(12) ?
C26 C27 . 1.356(12) ?
C26 C211 . 1.371(12) ?
C27 C28 . 1.400(12) ?
C27 H27A . 0.9500 ?
C28 C29 . 1.367(13) ?
C28 H28A . 0.9500 ?
C29 C210 . 1.355(13) ?
C210 C211 . 1.398(13) ?
C210 H21C . 0.9500 ?
C211 H21D . 0.9500 ?
C31 C32 . 1.483(12) ?
C31 H31A . 0.9900 ?
C31 H31B . 0.9900 ?
C32 H32A . 0.9900 ?
C32 H32B . 0.9900 ?
C33 H33A . 0.9800 ?
C33 H33B . 0.9800 ?
C33 H33C . 0.9800 ?
C34 H34A . 0.9800 ?
C34 H34B . 0.9800 ?
C34 H34C . 0.9800 ?
C35 C36 . 1.509(12) ?
C36 C311 . 1.377(12) ?
C36 C37 . 1.382(12) ?
C37 C38 . 1.367(12) ?
C37 H37A . 0.9500 ?
C38 C39 . 1.356(13) ?
C38 H38A . 0.9500 ?
C39 C310 . 1.365(13) ?
C310 C311 . 1.407(13) ?
C310 H31C . 0.9500 ?
C311 H31D . 0.9500 ?
C41 C42 . 1.425(13) ?
C41 H41A . 0.9900 ?
C41 H41D . 0.9900 ?
C42 H42A . 0.9900 ?
C42 H42B . 0.9900 ?
C43 H43A . 0.9800 ?
C43 H43B . 0.9800 ?
C43 H43C . 0.9800 ?
C44 H44A . 0.9800 ?
C44 H44B . 0.9800 ?
C44 H44C . 0.9800 ?
C45 C46 . 1.504(12) ?
C46 C47 . 1.387(11) ?
C46 C411 . 1.404(12) ?
C47 C48 . 1.380(11) ?
C47 H47A . 0.9500 ?
C48 C49 . 1.371(12) ?
C48 H48A . 0.9500 ?
C49 C410 . 1.368(12) ?
C410 C411 . 1.370(12) ?
C410 H41B . 0.9500 ?
C411 H41C . 0.9500 ?