#------------------------------------------------------------------------------
#$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2014295.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_2014295
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2006
_journal_volume  62
_journal_page_first  m4
_journal_page_last  m6
_publ_section_title
;
[{Cu(phen)~2~}(\m-malato){Cu(phen)(NO~3~)}](NO~3~).4H~2~O: malate acting as a
tetradentate and dibridging ligand in a dinuclear copper complex
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_publ_author_name
  'Zhang, Xiang-Dong '
  'Sun, Jin-Yu '
  'Zhao, Zhen'
  'Ma, Yong-Chao '
  'Zhu, Miao-Li'
_chemical_formula_moiety  'C40 H28 Cu2 N7 O8 + , N O3 - , 4H2 O'
_chemical_formula_sum  'C40 H36 Cu2 N8 O15'
_chemical_formula_iupac
  '[Cu2 (C4 H3 O5) (C12 H8 N2)3 (N O3)] (N O3) , 4H2 O'
_chemical_formula_weight  995.85
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y-1/2, z-1/2'
_cell_length_a  12.448(3)
_cell_length_b  14.878(4)
_cell_length_c  22.483(6)
_cell_angle_alpha  90.00
_cell_angle_beta  97.655(5)
_cell_angle_gamma  90.00
_cell_volume  4127.1(19)
_cell_formula_units_Z  4
_cell_measurement_temperature  298(2)
_exptl_crystal_density_diffrn  1.603
_diffrn_ambient_temperature  298(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 0.26891(4) 0.77180(3) 0.06025(2) 0.04803(17) Uani d . 1 . . Cu
  Cu2 0.33851(4) 0.56518(4) 0.18676(2) 0.05783(19) Uani d . 1 . . Cu
  N1 0.4188(3) 0.7846(2) 0.03826(14) 0.0502(8) Uani d . 1 . . N
  N2 0.2395(3) 0.8732(2) -0.00208(14) 0.0496(8) Uani d . 1 . . N
  N3 0.1174(2) 0.7660(2) 0.08023(14) 0.0472(8) Uani d . 1 . . N
  N4 0.2902(3) 0.8387(2) 0.14685(14) 0.0504(8) Uani d . 1 . . N
  N5 0.4019(3) 0.6504(2) 0.25032(14) 0.0515(8) Uani d . 1 . . N
  N6 0.2006(3) 0.5996(2) 0.21593(14) 0.0521(8) Uani d . 1 . . N
  N7 0.3161(3) 0.3774(3) 0.27150(18) 0.0653(10) Uani d . 1 . . N
  N8 0.1541(5) 0.1159(4) 0.0993(3) 0.132(2) Uani d DU 1 . . N
  O1 0.4740(2) 0.53914(19) 0.15952(12) 0.0574(7) Uani d . 1 . . O
  O2 0.5455(3) 0.4773(2) 0.08528(14) 0.0868(10) Uani d . 1 . . O
  O3 0.2807(2) 0.46947(19) 0.13151(12) 0.0658(8) Uani d . 1 . . O
  H3A 0.2760 0.4206 0.1483 0.099 Uiso d R 1 . . H
  O4 0.3013(2) 0.64122(17) 0.08438(12) 0.0537(7) Uani d . 1 . . O
  O5 0.2297(2) 0.6350(2) -0.01031(12) 0.0656(8) Uani d . 1 . . O
  O6 0.3646(3) 0.4493(2) 0.26914(15) 0.0878(11) Uani d . 1 . . O
  O7 0.2519(3) 0.3521(3) 0.22784(19) 0.1112(14) Uani d . 1 . . O
  O8 0.3338(3) 0.3280(2) 0.31584(16) 0.0992(12) Uani d . 1 . . O
  O12 0.2397(3) 0.1527(2) 0.25610(17) 0.0986(11) Uani d . 1 . . O
  H12A 0.2312 0.1959 0.2785 0.148 Uiso d R 1 . . H
  H12B 0.2598 0.1735 0.2252 0.148 Uiso d R 1 . . H
  O13 0.7305(3) 0.5859(3) 0.12647(16) 0.1046(13) Uani d . 1 . . O
  H13A 0.6817 0.5541 0.1081 0.157 Uiso d R 1 . . H
  H13B 0.7173 0.5868 0.1614 0.157 Uiso d R 1 . . H
  O14 0.8978(4) 0.4685(3) 0.09737(19) 0.1372(17) Uani d . 1 . . O
  H14A 0.8742 0.4961 0.1247 0.206 Uiso d R 1 . . H
  H14B 0.8466 0.4476 0.0746 0.206 Uiso d R 1 . . H
  O9A 0.1680(15) 0.0423(7) 0.1233(6) 0.275(7) Uani d PDU 0.649(7) A 2 O
  O9B 0.1209(14) 0.0369(8) 0.0810(11) 0.205(10) Uani d PDU 0.351(7) A 1 O
  O10A 0.1195(8) 0.1251(7) 0.0460(3) 0.171(4) Uani d PDU 0.649(7) A 2 O
  O10B 0.0835(10) 0.1778(8) 0.0944(8) 0.152(6) Uani d PDU 0.351(7) A 1 O
  O11A 0.1849(12) 0.1882(7) 0.1272(5) 0.235(6) Uani d PDU 0.649(7) A 2 O
  O11B 0.2388(8) 0.1190(11) 0.1335(5) 0.120(5) Uani d PDU 0.351(7) A 1 O
  O15A 0.1286(8) 0.3490(7) 0.0934(4) 0.196(5) Uani d PU 0.649(7) A 2 O
  H51A 0.0846 0.3080 0.0965 0.294 Uiso d . 1 B 2 H
  H52A 0.1017 0.3954 0.0895 0.294 Uiso d . 1 C 2 H
  O15B 0.0492(10) 0.4550(8) 0.0435(5) 0.159(7) Uani d PDU 0.351(7) A 1 O
  C1 0.5075(3) 0.7389(3) 0.0601(2) 0.0644(12) Uani d . 1 . . C
  H1 0.5028 0.6961 0.0898 0.077 Uiso calc R 1 . . H
  C2 0.6063(4) 0.7533(3) 0.0399(2) 0.0722(13) Uani d . 1 . . C
  H2 0.6664 0.7197 0.0557 0.087 Uiso calc R 1 . . H
  C3 0.6160(3) 0.8165(3) -0.0031(2) 0.0665(12) Uani d . 1 . . C
  H3 0.6823 0.8258 -0.0169 0.080 Uiso calc R 1 . . H
  C4 0.5248(3) 0.8671(3) -0.02619(17) 0.0548(10) Uani d . 1 . . C
  C5 0.4282(3) 0.8473(3) -0.00378(16) 0.0487(9) Uani d . 1 . . C
  C6 0.3307(3) 0.8961(3) -0.02584(16) 0.0484(9) Uani d . 1 . . C
  C7 0.5254(4) 0.9350(3) -0.0707(2) 0.0667(12) Uani d . 1 . . C
  H7 0.5899 0.9486 -0.0855 0.080 Uiso calc R 1 . . H
  C8 0.4346(4) 0.9799(3) -0.0919(2) 0.0686(13) Uani d . 1 . . C
  H8 0.4372 1.0236 -0.1212 0.082 Uiso calc R 1 . . H
  C9 0.3340(4) 0.9615(3) -0.06999(19) 0.0571(11) Uani d . 1 . . C
  C10 0.2362(4) 1.0043(3) -0.0909(2) 0.0731(13) Uani d . 1 . . C
  H10 0.2334 1.0478 -0.1207 0.088 Uiso calc R 1 . . H
  C11 0.1448(4) 0.9813(3) -0.0669(2) 0.0778(14) Uani d . 1 . . C
  H11 0.0796 1.0098 -0.0803 0.093 Uiso calc R 1 . . H
  C12 0.1483(4) 0.9155(3) -0.0225(2) 0.0621(11) Uani d . 1 . . C
  H12 0.0851 0.9010 -0.0069 0.075 Uiso calc R 1 . . H
  C13 0.0330(3) 0.7275(3) 0.0478(2) 0.0585(11) Uani d . 1 . . C
  H13 0.0431 0.7003 0.0118 0.070 Uiso calc R 1 . . H
  C14 -0.0688(4) 0.7261(3) 0.0652(2) 0.0726(13) Uani d . 1 . . C
  H14 -0.1254 0.6971 0.0416 0.087 Uiso calc R 1 . . H
  C15 -0.0864(4) 0.7672(3) 0.1170(2) 0.0709(13) Uani d . 1 . . C
  H15 -0.1554 0.7672 0.1286 0.085 Uiso calc R 1 . . H
  C16 -0.0002(3) 0.8097(3) 0.15292(19) 0.0568(11) Uani d . 1 . . C
  C17 0.1023(3) 0.8067(2) 0.13273(17) 0.0457(9) Uani d . 1 . . C
  C18 0.1938(3) 0.8456(2) 0.16808(17) 0.0490(9) Uani d . 1 . . C
  C19 -0.0088(4) 0.8527(3) 0.2097(2) 0.0735(13) Uani d . 1 . . C
  H19 -0.0757 0.8549 0.2237 0.088 Uiso calc R 1 . . H
  C20 0.0772(4) 0.8890(3) 0.2421(2) 0.0742(14) Uani d . 1 . . C
  H20 0.0692 0.9161 0.2786 0.089 Uiso calc R 1 . . H
  C21 0.1797(4) 0.8876(3) 0.22288(19) 0.0593(11) Uani d . 1 . . C
  C22 0.2739(5) 0.9248(3) 0.2555(2) 0.0757(14) Uani d . 1 . . C
  H22 0.2702 0.9526 0.2922 0.091 Uiso calc R 1 . . H
  C23 0.3689(4) 0.9201(3) 0.2335(2) 0.0750(14) Uani d . 1 . . C
  H23 0.4303 0.9464 0.2546 0.090 Uiso calc R 1 . . H
  C24 0.3761(4) 0.8757(3) 0.17884(19) 0.0639(12) Uani d . 1 . . C
  H24 0.4430 0.8722 0.1648 0.077 Uiso calc R 1 . . H
  C25 0.5041(3) 0.6752(3) 0.26621(19) 0.0640(12) Uani d . 1 . . C
  H25 0.5567 0.6548 0.2437 0.077 Uiso calc R 1 . . H
  C26 0.5352(4) 0.7303(3) 0.3150(2) 0.0704(13) Uani d . 1 . . C
  H26 0.6073 0.7474 0.3244 0.085 Uiso calc R 1 . . H
  C27 0.4603(4) 0.7592(3) 0.3489(2) 0.0644(12) Uani d . 1 . . C
  H27 0.4811 0.7960 0.3819 0.077 Uiso calc R 1 . . H
  C28 0.3513(4) 0.7341(3) 0.33476(17) 0.0541(10) Uani d . 1 . . C
  C29 0.3265(3) 0.6794(2) 0.28444(16) 0.0453(9) Uani d . 1 . . C
  C30 0.2187(3) 0.6518(2) 0.26627(16) 0.0456(9) Uani d . 1 . . C
  C31 0.2661(4) 0.7599(3) 0.36729(19) 0.0669(13) Uani d . 1 . . C
  H31 0.2814 0.7960 0.4011 0.080 Uiso calc R 1 . . H
  C32 0.1641(4) 0.7330(3) 0.3500(2) 0.0682(13) Uani d . 1 . . C
  H32 0.1100 0.7505 0.3724 0.082 Uiso calc R 1 . . H
  C33 0.1364(3) 0.6784(3) 0.29836(19) 0.0555(10) Uani d . 1 . . C
  C34 0.0307(4) 0.6492(3) 0.2762(2) 0.0711(13) Uani d . 1 . . C
  H34 -0.0271 0.6641 0.2965 0.085 Uiso calc R 1 . . H
  C35 0.0134(4) 0.5999(3) 0.2254(2) 0.0711(13) Uani d . 1 . . C
  H35 -0.0567 0.5827 0.2101 0.085 Uiso calc R 1 . . H
  C36 0.0997(3) 0.5748(3) 0.1963(2) 0.0645(12) Uani d . 1 . . C
  H36 0.0867 0.5396 0.1619 0.077 Uiso calc R 1 . . H
  C37 0.4691(4) 0.4941(3) 0.11147(19) 0.0588(11) Uani d . 1 . . C
  C38 0.3565(4) 0.4566(3) 0.0879(2) 0.0684(13) Uani d . 1 . . C
  H38 0.3634 0.3920 0.0806 0.082 Uiso calc R 1 . . H
  C39 0.3063(4) 0.5000(3) 0.03117(18) 0.0673(12) Uani d . 1 . . C
  H39A 0.2417 0.4664 0.0159 0.081 Uiso calc R 1 . . H
  H39B 0.3565 0.4948 0.0018 0.081 Uiso calc R 1 . . H
  C40 0.2752(3) 0.5984(3) 0.03554(19) 0.0532(10) Uani d . 1 . . C
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 0.0419(3) 0.0545(3) 0.0476(3) -0.0057(2) 0.0057(2) 0.0058(2)
  Cu2 0.0454(3) 0.0758(4) 0.0528(3) -0.0018(2) 0.0084(2) -0.0173(3)
  N1 0.0435(19) 0.056(2) 0.0506(19) -0.0068(15) 0.0037(15) 0.0063(16)
  N2 0.048(2) 0.049(2) 0.0518(19) -0.0025(16) 0.0059(16) 0.0005(15)
  N3 0.0403(18) 0.0521(19) 0.0488(19) -0.0042(15) 0.0051(15) 0.0010(15)
  N4 0.051(2) 0.051(2) 0.0470(18) -0.0119(16) 0.0001(16) 0.0020(15)
  N5 0.0440(19) 0.060(2) 0.0497(19) -0.0066(16) 0.0041(15) -0.0060(16)
  N6 0.0432(19) 0.056(2) 0.057(2) -0.0014(15) 0.0061(16) -0.0049(17)
  N7 0.068(3) 0.067(3) 0.064(3) -0.003(2) 0.022(2) -0.004(2)
  N8 0.125(5) 0.150(6) 0.127(5) -0.018(5) 0.043(4) -0.004(5)
  O1 0.0483(16) 0.074(2) 0.0494(16) 0.0076(14) 0.0059(13) -0.0077(14)
  O2 0.077(2) 0.119(3) 0.070(2) 0.013(2) 0.0291(19) -0.0203(19)
  O3 0.089(2) 0.0599(18) 0.0520(17) -0.0195(16) 0.0198(16) -0.0039(14)
  O4 0.0565(17) 0.0488(16) 0.0536(17) -0.0053(13) -0.0003(13) 0.0042(13)
  O5 0.076(2) 0.071(2) 0.0492(17) 0.0078(16) 0.0048(15) 0.0145(15)
  O6 0.110(3) 0.073(2) 0.075(2) -0.016(2) -0.007(2) 0.0049(18)
  O7 0.105(3) 0.113(3) 0.108(3) -0.036(2) -0.014(3) 0.017(2)
  O8 0.144(4) 0.077(2) 0.080(2) 0.001(2) 0.028(2) 0.017(2)
  O12 0.071(2) 0.105(3) 0.121(3) -0.006(2) 0.017(2) 0.011(2)
  O13 0.107(3) 0.126(3) 0.080(2) -0.025(2) 0.010(2) 0.015(2)
  O14 0.150(4) 0.132(4) 0.115(3) -0.021(3) -0.037(3) 0.001(3)
  O9A 0.303(11) 0.251(10) 0.268(11) 0.065(9) 0.026(9) 0.066(8)
  O9B 0.195(13) 0.212(13) 0.201(13) 0.033(9) -0.001(9) -0.008(9)
  O10A 0.180(7) 0.208(8) 0.114(6) -0.019(6) -0.020(5) 0.035(6)
  O10B 0.117(9) 0.168(10) 0.174(10) 0.030(8) 0.027(8) 0.008(8)
  O11A 0.228(9) 0.240(9) 0.220(9) -0.011(8) -0.036(7) -0.049(8)
  O11B 0.077(7) 0.169(10) 0.107(7) -0.006(7) -0.012(6) -0.023(7)
  O15A 0.212(8) 0.197(7) 0.168(7) -0.127(6) -0.015(6) 0.014(5)
  O15B 0.130(9) 0.169(10) 0.186(10) -0.035(7) 0.044(8) -0.027(8)
  C1 0.047(3) 0.076(3) 0.068(3) -0.003(2) -0.001(2) 0.013(2)
  C2 0.044(3) 0.090(4) 0.081(3) -0.003(2) 0.002(2) 0.006(3)
  C3 0.049(3) 0.081(3) 0.072(3) -0.016(2) 0.016(2) -0.010(3)
  C4 0.055(3) 0.063(3) 0.048(2) -0.015(2) 0.0126(19) -0.006(2)
  C5 0.053(2) 0.049(2) 0.043(2) -0.0107(19) 0.0044(18) -0.0030(18)
  C6 0.057(3) 0.045(2) 0.044(2) -0.0104(19) 0.0082(19) -0.0034(18)
  C7 0.069(3) 0.074(3) 0.061(3) -0.023(3) 0.022(2) 0.000(2)
  C8 0.086(4) 0.060(3) 0.062(3) -0.021(3) 0.018(3) 0.008(2)
  C9 0.068(3) 0.048(2) 0.056(3) -0.008(2) 0.010(2) 0.000(2)
  C10 0.091(4) 0.058(3) 0.071(3) 0.002(3) 0.012(3) 0.018(2)
  C11 0.086(4) 0.062(3) 0.084(3) 0.018(3) 0.004(3) 0.011(3)
  C12 0.058(3) 0.060(3) 0.069(3) 0.005(2) 0.012(2) 0.007(2)
  C13 0.043(2) 0.072(3) 0.059(3) -0.009(2) 0.004(2) -0.007(2)
  C14 0.048(3) 0.091(4) 0.077(3) -0.010(2) 0.000(2) -0.007(3)
  C15 0.037(2) 0.083(3) 0.093(4) 0.005(2) 0.009(2) 0.015(3)
  C16 0.058(3) 0.051(2) 0.064(3) 0.013(2) 0.016(2) 0.011(2)
  C17 0.049(2) 0.041(2) 0.047(2) -0.0010(17) 0.0069(18) 0.0084(18)
  C18 0.055(3) 0.042(2) 0.049(2) -0.0030(18) 0.0055(19) 0.0042(18)
  C19 0.075(3) 0.070(3) 0.080(3) 0.023(3) 0.029(3) 0.004(3)
  C20 0.096(4) 0.066(3) 0.065(3) 0.023(3) 0.023(3) -0.005(2)
  C21 0.080(3) 0.041(2) 0.056(3) 0.003(2) 0.005(2) 0.000(2)
  C22 0.107(4) 0.062(3) 0.056(3) -0.009(3) 0.004(3) -0.010(2)
  C23 0.093(4) 0.059(3) 0.065(3) -0.024(3) -0.017(3) -0.003(2)
  C24 0.063(3) 0.065(3) 0.060(3) -0.019(2) -0.007(2) 0.008(2)
  C25 0.044(2) 0.085(3) 0.063(3) -0.006(2) 0.005(2) -0.002(2)
  C26 0.056(3) 0.083(3) 0.069(3) -0.016(2) -0.005(2) -0.002(3)
  C27 0.075(3) 0.055(3) 0.058(3) -0.011(2) -0.008(2) -0.005(2)
  C28 0.068(3) 0.050(2) 0.043(2) 0.005(2) 0.003(2) 0.0009(19)
  C29 0.049(2) 0.045(2) 0.042(2) 0.0010(18) 0.0059(18) 0.0027(17)
  C30 0.046(2) 0.045(2) 0.047(2) 0.0019(17) 0.0110(18) 0.0011(18)
  C31 0.088(4) 0.064(3) 0.048(3) 0.012(3) 0.006(2) -0.005(2)
  C32 0.080(4) 0.067(3) 0.063(3) 0.019(3) 0.028(3) 0.005(2)
  C33 0.055(3) 0.054(3) 0.059(3) 0.008(2) 0.015(2) 0.007(2)
  C34 0.053(3) 0.069(3) 0.096(4) 0.009(2) 0.028(3) 0.011(3)
  C35 0.045(3) 0.061(3) 0.106(4) -0.005(2) 0.006(3) 0.001(3)
  C36 0.050(3) 0.064(3) 0.077(3) -0.003(2) -0.001(2) -0.010(2)
  C37 0.062(3) 0.059(3) 0.053(3) 0.013(2) -0.001(2) 0.004(2)
  C38 0.083(3) 0.051(3) 0.067(3) 0.009(2) -0.004(3) -0.006(2)
  C39 0.081(3) 0.062(3) 0.055(3) 0.006(2) -0.003(2) -0.006(2)
  C40 0.049(2) 0.052(3) 0.059(3) -0.0023(19) 0.011(2) 0.006(2)
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 N3 . 1.998(3) y
  Cu1 N1 . 2.002(3) y
  Cu1 O4 . 2.043(3) y
  Cu1 N2 . 2.059(3) y
  Cu1 N4 . 2.171(3) y
  Cu1 O5 . 2.587(3) y
  Cu1 Cu2 . 4.1990(10)
  y
  Cu2 O1 . 1.909(3) y
  Cu2 O3 . 1.962(3) y
  Cu2 N6 . 1.985(3) y
  Cu2 N5 . 1.993(3) y
  Cu2 O6 . 2.519(3) y
  Cu2 O4 . 2.551(3) y
  N1 C1 . 1.333(5) ?
  N1 C5 . 1.344(5) ?
  N2 C12 . 1.326(5) ?
  N2 C6 . 1.361(5) ?
  N3 C13 . 1.326(5) ?
  N3 C17 . 1.362(5) ?
  N4 C24 . 1.327(5) ?
  N4 C18 . 1.353(5) ?
  N5 C25 . 1.327(5) ?
  N5 C29 . 1.359(5) ?
  N6 C36 . 1.326(5) ?
  N6 C30 . 1.367(5) ?
  N7 O6 . 1.233(5) ?
  N7 O8 . 1.235(5) ?
  N7 O7 . 1.239(5) ?
  N8 O11B . 1.220(7) ?
  N8 O9A . 1.222(7) ?
  N8 O10A . 1.226(6) ?
  N8 O10B . 1.268(7) ?
  N8 O11A . 1.278(7) ?
  N8 O9B . 1.295(7) ?
  O1 C37 . 1.265(5) ?
  O2 C37 . 1.210(5) ?
  O3 C38 . 1.463(5) ?
  O3 H3A . 0.8250 ?
  O4 C40 . 1.274(5) ?
  O12 H12A . 0.8320 ?
  O12 H12B . 0.8295 ?
  O13 H13A . 0.8349 ?
  O13 H13B . 0.8227 ?
  O14 H14A . 0.8248 ?
  O14 H14B . 0.8234 ?
  O15A H51A . 0.8290 ?
  O15A H52A . 0.7676 ?
  O5 C40 . 1.235(4) ?
  C1 C2 . 1.383(6) ?
  C1 H1 . 0.9300 ?
  C2 C3 . 1.366(6) ?
  C2 H2 . 0.9300 ?
  C3 C4 . 1.404(6) ?
  C3 H3 . 0.9300 ?
  C4 C5 . 1.396(5) ?
  C4 C7 . 1.423(6) ?
  C5 C6 . 1.445(5) ?
  C6 C9 . 1.394(5) ?
  C7 C8 . 1.344(6) ?
  C7 H7 . 0.9300 ?
  C8 C9 . 1.432(6) ?
  C8 H8 . 0.9300 ?
  C9 C10 . 1.398(6) ?
  C10 C11 . 1.366(7) ?
  C10 H10 . 0.9300 ?
  C11 C12 . 1.393(6) ?
  C11 H11 . 0.9300 ?
  C12 H12 . 0.9300 ?
  C13 C14 . 1.375(6) ?
  C13 H13 . 0.9300 ?
  C14 C15 . 1.359(7) ?
  C14 H14 . 0.9300 ?
  C15 C16 . 1.405(6) ?
  C15 H15 . 0.9300 ?
  C16 C17 . 1.410(5) ?
  C16 C19 . 1.444(6) ?
  C17 C18 . 1.422(5) ?
  C18 C21 . 1.414(6) ?
  C19 C20 . 1.328(7) ?
  C19 H19 . 0.9300 ?
  C20 C21 . 1.401(6) ?
  C20 H20 . 0.9300 ?
  C21 C22 . 1.410(6) ?
  C22 C23 . 1.342(7) ?
  C22 H22 . 0.9300 ?
  C23 C24 . 1.410(6) ?
  C23 H23 . 0.9300 ?
  C24 H24 . 0.9300 ?
  C25 C26 . 1.383(6) ?
  C25 H25 . 0.9300 ?
  C26 C27 . 1.351(6) ?
  C26 H26 . 0.9300 ?
  C27 C28 . 1.401(6) ?
  C27 H27 . 0.9300 ?
  C28 C29 . 1.395(5) ?
  C28 C31 . 1.419(6) ?
  C29 C30 . 1.411(5) ?
  C30 C33 . 1.387(5) ?
  C31 C32 . 1.339(7) ?
  C31 H31 . 0.9300 ?
  C32 C33 . 1.421(6) ?
  C32 H32 . 0.9300 ?
  C33 C34 . 1.412(6) ?
  C34 C35 . 1.349(6) ?
  C34 H34 . 0.9300 ?
  C35 C36 . 1.383(6) ?
  C35 H35 . 0.9300 ?
  C36 H36 . 0.9300 ?
  C37 C38 . 1.536(6) ?
  C38 C39 . 1.490(6) ?
  C38 H38 . 0.9800 ?
  C39 C40 . 1.521(6) ?
  C39 H39A . 0.9700 ?
  C39 H39B . 0.9700 ?
_cod_database_code 2014295