#------------------------------------------------------------------------------
#$Date: 2014-07-23 10:49:31 +0100 (Wed, 23 Jul 2014) $
#$Revision: 120677 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/03/4000365.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_4000365
_journal_name_full               'Chemistry of Materials'
_journal_year                    2004
_chemical_formula_moiety         'C54 H108 Cl4 Cu N4 O '
_chemical_formula_sum            'C54 H108 Cl4 Cu N4 O'
_chemical_formula_weight         1034.78
_chemical_name_common            '[(C12H25)2-im]2[CuCl4]H2O'
_chemical_name_systematic
;
 bis[(N-docdecyl)imidazolium]tetrachlorocuprate(II)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 97.468(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   83.357(3)
_cell_length_b                   8.5867(3)
_cell_length_c                   16.8486(4)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_cell_volume                     11957.2(7)
_diffrn_ambient_temperature      150(1)
_diffrn_measurement_device       'Siemens SMART CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_sigmaI/netI    0.0492
_diffrn_reflns_limit_h_max       103
_diffrn_reflns_limit_h_min       -104
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            29780
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.48
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    0.581
_exptl_absorpt_correction_T_max  0.8621
_exptl_absorpt_correction_T_min  0.5531
_exptl_absorpt_correction_type   ' empirical used sadabs'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.150
_exptl_crystal_density_meas      not_measured
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             4520
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.16
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.055
_refine_ls_goodness_of_fit_obs   1.112
_refine_ls_hydrogen_treatment    ?
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         11788
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_restrained_S_obs      1.112
_refine_ls_R_factor_all          0.0810
_refine_ls_R_factor_obs          0.0550
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
'calc w=1/[\s^2^(Fo^2^)+(0.0596P)^2^+24.4671P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_wR_factor_all         0.1395
_refine_ls_wR_factor_obs         0.1277
_reflns_number_observed          8990
_reflns_number_total             11788
_reflns_observed_criterion       >2sigma(I)
_[local]_cod_cif_authors_sg_H-M  C2/c
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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               4000365
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu 0.0291(2) 0.0245(2) 0.0215(2) 0.0003(2) 0.00575(14) 0.0020(2)
Cl1 0.0535(5) 0.0286(4) 0.0237(4) 0.0005(3) 0.0130(3) 0.0022(4)
Cl2 0.0598(5) 0.0233(4) 0.0257(4) 0.0000(3) 0.0084(3) 0.0039(4)
Cl3 0.0386(4) 0.0293(4) 0.0256(4) -0.0032(3) 0.0046(3) -0.0047(3)
Cl4 0.0357(4) 0.0663(6) 0.0363(5) 0.0064(4) 0.0066(3) 0.0176(4)
N1 0.0220(12) 0.040(2) 0.039(2) 0.0010(13) 0.0057(11) -0.0004(12)
N2 0.0239(13) 0.039(2) 0.0340(15) 0.0018(13) 0.0041(11) 0.0021(11)
N3 0.0195(11) 0.0242(13) 0.0256(13) 0.0012(10) 0.0057(9) 0.0018(10)
N4 0.0217(12) 0.0235(13) 0.0227(12) 0.0005(10) 0.0048(9) 0.0014(10)
C1 0.0210(14) 0.046(2) 0.032(2) 0.000(2) 0.0048(12) -0.0003(14)
C2 0.027(2) 0.047(2) 0.049(2) -0.013(2) 0.0107(15) -0.0073(15)
C3 0.031(2) 0.060(2) 0.030(2) -0.006(2) 0.0077(14) -0.001(2)
C4 0.028(2) 0.057(2) 0.060(2) 0.023(2) 0.007(2) 0.005(2)
C5 0.035(2) 0.052(2) 0.080(3) 0.028(2) 0.018(2) 0.005(2)
C6 0.031(2) 0.049(2) 0.077(3) 0.016(2) 0.019(2) 0.000(2)
C7 0.033(2) 0.051(2) 0.094(3) 0.022(2) 0.022(2) 0.002(2)
C8 0.030(2) 0.051(3) 0.125(4) 0.023(3) 0.024(2) 0.001(2)
C9 0.029(2) 0.048(2) 0.103(4) 0.021(2) 0.020(2) 0.001(2)
C10 0.031(2) 0.046(3) 0.148(5) 0.022(3) 0.027(2) 0.003(2)
C11 0.029(2) 0.044(2) 0.098(3) 0.019(2) 0.015(2) 0.003(2)
C12 0.029(2) 0.050(3) 0.136(4) 0.018(3) 0.024(2) 0.004(2)
C13 0.029(2) 0.047(2) 0.084(3) 0.016(2) 0.013(2) 0.004(2)
C14 0.032(2) 0.059(3) 0.119(4) 0.017(3) 0.018(2) 0.007(2)
C15 0.027(2) 0.074(3) 0.090(3) 0.017(3) 0.010(2) 0.004(2)
C16 0.037(2) 0.043(2) 0.059(2) 0.013(2) 0.008(2) 0.001(2)
C17 0.037(2) 0.051(3) 0.142(5) 0.024(3) 0.013(3) 0.008(2)
C18 0.033(2) 0.064(3) 0.070(3) 0.023(2) 0.012(2) 0.011(2)
C19 0.031(2) 0.063(3) 0.093(3) 0.019(2) 0.005(2) 0.004(2)
C20 0.035(2) 0.077(3) 0.092(3) 0.033(3) 0.014(2) 0.011(2)
C21 0.032(2) 0.062(3) 0.092(3) 0.021(2) 0.003(2) 0.003(2)
C22 0.037(2) 0.089(4) 0.109(4) 0.050(3) 0.020(2) 0.013(2)
C23 0.033(2) 0.065(3) 0.094(3) 0.025(3) 0.004(2) 0.000(2)
C24 0.039(2) 0.112(4) 0.116(4) 0.063(4) 0.018(3) 0.012(3)
C25 0.035(2) 0.066(3) 0.091(3) 0.024(3) 0.003(2) -0.004(2)
C26 0.041(3) 0.141(5) 0.130(5) 0.074(4) 0.022(3) 0.014(3)
C27 0.037(2) 0.094(4) 0.107(4) 0.020(3) 0.003(2) -0.005(2)
C28 0.0206(13) 0.024(2) 0.0250(15) -0.0019(12) 0.0044(11) -0.0008(12)
C29 0.0244(14) 0.024(2) 0.028(2) -0.0049(13) 0.0027(12) 0.0018(12)
C30 0.0242(14) 0.030(2) 0.024(2) -0.0054(13) 0.0035(11) 0.0016(12)
C31 0.0270(15) 0.028(2) 0.0219(15) 0.0024(12) 0.0058(12) 0.0003(12)
C32 0.0285(15) 0.027(2) 0.0231(15) 0.0025(12) 0.0040(12) -0.0003(12)
C33 0.0265(15) 0.026(2) 0.029(2) 0.0002(13) 0.0048(12) 0.0006(12)
C34 0.028(2) 0.028(2) 0.037(2) 0.0009(14) 0.0034(13) -0.0006(13)
C35 0.029(2) 0.031(2) 0.035(2) -0.0028(14) 0.0059(13) -0.0004(13)
C36 0.029(2) 0.032(2) 0.047(2) -0.002(2) 0.0063(14) -0.0018(14)
C37 0.030(2) 0.033(2) 0.037(2) -0.0023(14) 0.0066(13) -0.0010(13)
C38 0.030(2) 0.032(2) 0.051(2) -0.003(2) 0.0057(15) -0.0017(14)
C39 0.028(2) 0.030(2) 0.042(2) -0.0014(15) 0.0063(13) -0.0001(13)
C40 0.030(2) 0.031(2) 0.050(2) 0.001(2) 0.0058(15) -0.0019(14)
C41 0.031(2) 0.034(2) 0.046(2) 0.004(2) 0.0087(14) -0.0025(14)
C42 0.030(2) 0.042(2) 0.081(3) 0.013(2) 0.010(2) 0.001(2)
C43 0.0277(15) 0.027(2) 0.027(2) 0.0049(13) 0.0055(12) 0.0055(13)
C44 0.032(2) 0.027(2) 0.026(2) 0.0033(13) 0.0090(12) 0.0001(13)
C45 0.0278(15) 0.028(2) 0.029(2) 0.0014(13) 0.0073(12) 0.0005(13)
C46 0.030(2) 0.028(2) 0.032(2) -0.0010(14) 0.0113(13) 0.0000(13)
C47 0.029(2) 0.030(2) 0.036(2) -0.0020(14) 0.0117(13) -0.0012(13)
C48 0.031(2) 0.032(2) 0.037(2) -0.0029(14) 0.0124(13) 0.0009(13)
C49 0.033(2) 0.030(2) 0.035(2) -0.0022(14) 0.0114(13) -0.0012(13)
C50 0.030(2) 0.030(2) 0.038(2) -0.0034(14) 0.0108(14) -0.0014(13)
C51 0.032(2) 0.031(2) 0.036(2) -0.0006(14) 0.0096(14) -0.0004(14)
C52 0.032(2) 0.029(2) 0.039(2) -0.0024(15) 0.0087(14) 0.0003(13)
C53 0.034(2) 0.031(2) 0.042(2) -0.002(2) 0.0067(14) -0.0014(14)
C54 0.032(2) 0.040(2) 0.056(2) -0.002(2) 0.006(2) 0.000(2)
O1 0.080(2) 0.060(2) 0.070(2) -0.018(2) 0.028(2) -0.012(2)
loop_
_atom_site_label
_atom_site_type_symbol
_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_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Cu Cu 0.120637(4) 0.63090(4) 0.14696(2) 0.02483(11) Uani 1 d . .
Cl1 Cl 0.115942(10) 0.63882(9) 0.27472(4) 0.0346(2) Uani 1 d . .
Cl2 Cl 0.115227(11) 0.88619(9) 0.11699(5) 0.0360(2) Uani 1 d . .
Cl3 Cl 0.110093(9) 0.51664(9) 0.03338(4) 0.0311(2) Uani 1 d . .
Cl4 Cl 0.143959(10) 0.49404(12) 0.16528(5) 0.0459(2) Uani 1 d . .
N1 N 0.14358(3) 0.8672(3) -0.1469(2) 0.0336(6) Uani 1 d . .
N2 N 0.14511(3) 0.6490(3) -0.0821(2) 0.0324(6) Uani 1 d . .
N3 N 0.10239(3) 1.1747(3) 0.27900(14) 0.0228(5) Uani 1 d . .
N4 N 0.10201(3) 1.0130(3) 0.37757(14) 0.0225(5) Uani 1 d . .
C1 C 0.14447(3) 0.7129(4) -0.1542(2) 0.0329(7) Uani 1 d . .
H1A H 0.14461(3) 0.6578(4) -0.2030(2) 0.039 Uiso 1 calc R .
C2 C 0.14373(4) 0.9016(4) -0.0668(2) 0.0403(8) Uani 1 d . .
H2A H 0.14324(4) 1.0024(4) -0.0441(2) 0.048 Uiso 1 calc R .
C3 C 0.14468(4) 0.7654(5) -0.0269(2) 0.0401(8) Uani 1 d . .
H3A H 0.14500(4) 0.7525(5) 0.0292(2) 0.048 Uiso 1 calc R .
C4 C 0.14348(4) 0.9810(5) -0.2124(2) 0.0483(10) Uani 1 d . .
H4A H 0.13427(4) 1.0535(5) -0.2112(2) 0.058 Uiso 1 calc R .
H4B H 0.14197(4) 0.9257(5) -0.2644(2) 0.058 Uiso 1 calc R .
C5 C 0.15923(4) 1.0734(5) -0.2049(3) 0.0548(11) Uani 1 d . .
H5A H 0.15855(4) 1.1510(5) -0.2486(3) 0.066 Uiso 1 calc R .
H5B H 0.16046(4) 1.1310(5) -0.1535(3) 0.066 Uiso 1 calc R .
C6 C 0.17411(4) 0.9733(5) -0.2082(3) 0.0513(10) Uani 1 d . .
H6A H 0.17282(4) 0.9137(5) -0.2589(3) 0.062 Uiso 1 calc R .
H6B H 0.17501(4) 0.8976(5) -0.1635(3) 0.062 Uiso 1 calc R .
C7 C 0.18964(4) 1.0689(5) -0.2026(3) 0.0580(11) Uani 1 d . .
H7A H 0.18895(4) 1.1403(5) -0.2491(3) 0.070 Uiso 1 calc R .
H7B H 0.19054(4) 1.1334(5) -0.1536(3) 0.070 Uiso 1 calc R .
C8 C 0.20484(4) 0.9703(5) -0.2008(3) 0.0676(14) Uani 1 d . .
H8A H 0.20383(4) 0.9038(5) -0.2492(3) 0.081 Uiso 1 calc R .
H8B H 0.20570(4) 0.9009(5) -0.1536(3) 0.081 Uiso 1 calc R .
C9 C 0.22029(4) 1.0663(5) -0.1975(3) 0.0592(12) Uani 1 d . .
H9A H 0.22136(4) 1.1315(5) -0.1486(3) 0.071 Uiso 1 calc R .
H9B H 0.21931(4) 1.1372(5) -0.2442(3) 0.071 Uiso 1 calc R .
C10 C 0.23565(4) 0.9686(5) -0.1972(4) 0.074(2) Uani 1 d . .
H10A H 0.23690(4) 0.9009(5) -0.1492(4) 0.089 Uiso 1 calc R .
H10B H 0.23444(4) 0.9004(5) -0.2450(4) 0.089 Uiso 1 calc R .
C11 C 0.25088(4) 1.0663(5) -0.1971(3) 0.0559(11) Uani 1 d . .
H11A H 0.25210(4) 1.1344(5) -0.1493(3) 0.067 Uiso 1 calc R .
H11B H 0.24962(4) 1.1342(5) -0.2450(3) 0.067 Uiso 1 calc R .
C12 C 0.26623(4) 0.9692(5) -0.1969(3) 0.0706(14) Uani 1 d . .
H12A H 0.26763(4) 0.9035(5) -0.1482(3) 0.085 Uiso 1 calc R .
H12B H 0.26487(4) 0.8990(5) -0.2439(3) 0.085 Uiso 1 calc R .
C13 C 0.28145(4) 1.0659(5) -0.1991(3) 0.0529(10) Uani 1 d . .
H13A H 0.28278(4) 1.1366(5) -0.1523(3) 0.063 Uiso 1 calc R .
H13B H 0.28008(4) 1.1311(5) -0.2479(3) 0.063 Uiso 1 calc R .
C14 C 0.29676(4) 0.9683(5) -0.1983(3) 0.0691(14) Uani 1 d . .
H14A H 0.29827(4) 0.9048(5) -0.1488(3) 0.083 Uiso 1 calc R .
H14B H 0.29535(4) 0.8959(5) -0.2444(3) 0.083 Uiso 1 calc R .
C15 C 0.31188(4) 1.0655(5) -0.2023(3) 0.0636(12) Uani 1 d . .
H15A H 0.32127(4) 0.9966(5) -0.2016(3) 0.095 Uiso 1 calc R .
H15B H 0.31352(4) 1.1357(5) -0.1561(3) 0.095 Uiso 1 calc R .
H15C H 0.31060(4) 1.1268(5) -0.2518(3) 0.095 Uiso 1 calc R .
C16 C 0.14730(4) 0.4812(4) -0.0642(2) 0.0461(9) Uani 1 d . .
H16A H 0.14004(4) 0.4506(4) -0.0248(2) 0.055 Uiso 1 calc R .
H16B H 0.14411(4) 0.4207(4) -0.1137(2) 0.055 Uiso 1 calc R .
C17 C 0.16387(5) 0.4417(5) -0.0324(4) 0.077(2) Uani 1 d . .
H17A H 0.16541(5) 0.4744(5) 0.0244(4) 0.092 Uiso 1 calc R .
H17B H 0.16459(5) 0.3266(5) -0.0326(4) 0.092 Uiso 1 calc R .
C18 C 0.17772(4) 0.4994(5) -0.0676(3) 0.0552(11) Uani 1 d . .
H18A H 0.17741(4) 0.6145(5) -0.0647(3) 0.066 Uiso 1 calc R .
H18B H 0.17599(4) 0.4714(5) -0.1250(3) 0.066 Uiso 1 calc R .
C19 C 0.19421(4) 0.4514(5) -0.0364(3) 0.0626(12) Uani 1 d . .
H19A H 0.19559(4) 0.4718(5) 0.0219(3) 0.075 Uiso 1 calc R .
H19B H 0.19468(4) 0.3369(5) -0.0430(3) 0.075 Uiso 1 calc R .
C20 C 0.20836(5) 0.5148(6) -0.0668(3) 0.0673(13) Uani 1 d . .
H20A H 0.20793(5) 0.6292(6) -0.0598(3) 0.081 Uiso 1 calc R .
H20B H 0.20693(5) 0.4951(6) -0.1251(3) 0.081 Uiso 1 calc R .
C21 C 0.22476(4) 0.4668(5) -0.0364(3) 0.0626(12) Uani 1 d . .
H21A H 0.22615(4) 0.4874(5) 0.0219(3) 0.075 Uiso 1 calc R .
H21B H 0.22509(4) 0.3523(5) -0.0428(3) 0.075 Uiso 1 calc R .
C22 C 0.23900(5) 0.5265(6) -0.0657(3) 0.078(2) Uani 1 d . .
H22A H 0.23865(5) 0.6410(6) -0.0591(3) 0.093 Uiso 1 calc R .
H22B H 0.23753(5) 0.5066(6) -0.1241(3) 0.093 Uiso 1 calc R .
C23 C 0.25533(4) 0.4800(5) -0.0368(3) 0.0646(12) Uani 1 d . .
H23A H 0.25686(4) 0.5023(5) 0.0213(3) 0.077 Uiso 1 calc R .
H23B H 0.25558(4) 0.3653(5) -0.0421(3) 0.077 Uiso 1 calc R .
C24 C 0.26952(5) 0.5358(7) -0.0664(4) 0.088(2) Uani 1 d . .
H24A H 0.26910(5) 0.6506(7) -0.0620(4) 0.106 Uiso 1 calc R .
H24B H 0.26800(5) 0.5119(7) -0.1244(4) 0.106 Uiso 1 calc R .
C25 C 0.28593(4) 0.4935(6) -0.0382(3) 0.0646(12) Uani 1 d . .
H25A H 0.28754(4) 0.5201(6) 0.0195(3) 0.078 Uiso 1 calc R .
H25B H 0.28627(4) 0.3784(6) -0.0411(3) 0.078 Uiso 1 calc R .
C26 C 0.30007(5) 0.5460(8) -0.0686(4) 0.103(2) Uani 1 d . .
H26A H 0.29964(5) 0.6611(8) -0.0661(4) 0.124 Uiso 1 calc R .
H26B H 0.29845(5) 0.5188(8) -0.1262(4) 0.124 Uiso 1 calc R .
C27 C 0.31638(5) 0.5062(6) -0.0412(3) 0.080(2) Uani 1 d . .
H27A H 0.32357(5) 0.5602(6) -0.0737(3) 0.120 Uiso 1 calc R .
H27B H 0.31781(5) 0.3934(6) -0.0459(3) 0.120 Uiso 1 calc R .
H27C H 0.31901(5) 0.5374(6) 0.0149(3) 0.120 Uiso 1 calc R .
C28 C 0.10097(3) 1.0247(3) 0.2980(2) 0.0231(6) Uani 1 d . .
H28A H 0.09947(3) 0.9405(3) 0.2612(2) 0.028 Uiso 1 calc R .
C29 C 0.10439(3) 1.2611(3) 0.3489(2) 0.0255(6) Uani 1 d . .
H29A H 0.10573(3) 1.3708(3) 0.3530(2) 0.031 Uiso 1 calc R .
C30 C 0.10409(3) 1.1605(3) 0.4098(2) 0.0261(6) Uani 1 d . .
H30A H 0.10513(3) 1.1863(3) 0.4651(2) 0.031 Uiso 1 calc R .
C31 C 0.10095(3) 1.2409(3) 0.1976(2) 0.0255(6) Uani 1 d . .
H31A H 0.10090(3) 1.1556(3) 0.1580(2) 0.031 Uiso 1 calc R .
H31B H 0.11040(3) 1.3084(3) 0.1926(2) 0.031 Uiso 1 calc R .
C32 C 0.08544(3) 1.3358(3) 0.1797(2) 0.0261(6) Uani 1 d . .
H32A H 0.08551(3) 1.4191(3) 0.2204(2) 0.031 Uiso 1 calc R .
H32B H 0.08533(3) 1.3866(3) 0.1269(2) 0.031 Uiso 1 calc R .
C33 C 0.07005(3) 1.2408(3) 0.1791(2) 0.0272(6) Uani 1 d . .
H33A H 0.07020(3) 1.1877(3) 0.2313(2) 0.033 Uiso 1 calc R .
H33B H 0.06972(3) 1.1597(3) 0.1371(2) 0.033 Uiso 1 calc R .
C34 C 0.05490(4) 1.3409(4) 0.1635(2) 0.0312(7) Uani 1 d . .
H34A H 0.05519(4) 1.4199(4) 0.2065(2) 0.037 Uiso 1 calc R .
H34B H 0.05508(4) 1.3971(4) 0.1123(2) 0.037 Uiso 1 calc R .
C35 C 0.03913(3) 1.2510(4) 0.1595(2) 0.0316(7) Uani 1 d . .
H35A H 0.03897(3) 1.1931(4) 0.2102(2) 0.038 Uiso 1 calc R .
H35B H 0.03863(3) 1.1739(4) 0.1155(2) 0.038 Uiso 1 calc R .
C36 C 0.02422(4) 1.3558(4) 0.1457(2) 0.0359(7) Uani 1 d . .
H36A H 0.02469(4) 1.4315(4) 0.1902(2) 0.043 Uiso 1 calc R .
H36B H 0.02459(4) 1.4155(4) 0.0957(2) 0.043 Uiso 1 calc R .
C37 C 0.00814(4) 1.2690(4) 0.1395(2) 0.0329(7) Uani 1 d . .
H37A H 0.00749(4) 1.1950(4) 0.0942(2) 0.039 Uiso 1 calc R .
H37B H 0.00777(4) 1.2079(4) 0.1891(2) 0.039 Uiso 1 calc R .
C38 C -0.00639(4) 1.3770(4) 0.1274(2) 0.0376(8) Uani 1 d . .
H38A H -0.00586(4) 1.4395(4) 0.0784(2) 0.045 Uiso 1 calc R .
H38B H -0.00577(4) 1.4499(4) 0.1732(2) 0.045 Uiso 1 calc R .
C39 C -0.02261(4) 1.2929(4) 0.1198(2) 0.0330(7) Uani 1 d . .
H39A H -0.02318(4) 1.2307(4) 0.1688(2) 0.040 Uiso 1 calc R .
H39B H -0.02325(4) 1.2199(4) 0.0740(2) 0.040 Uiso 1 calc R .
C40 C -0.03711(4) 1.4023(4) 0.1075(2) 0.0367(8) Uani 1 d . .
H40A H -0.03659(4) 1.4736(4) 0.1539(2) 0.044 Uiso 1 calc R .
H40B H -0.03636(4) 1.4665(4) 0.0593(2) 0.044 Uiso 1 calc R .
C41 C -0.05337(4) 1.3199(4) 0.0977(2) 0.0365(8) Uani 1 d . .
H41A H -0.05428(4) 1.2571(4) 0.1462(2) 0.044 Uiso 1 calc R .
H41B H -0.05392(4) 1.2476(4) 0.0516(2) 0.044 Uiso 1 calc R .
C42 C -0.06755(4) 1.4328(4) 0.0843(3) 0.0509(10) Uani 1 d . .
H42A H -0.07773(4) 1.3742(4) 0.0784(3) 0.076 Uiso 1 calc R .
H42B H -0.06685(4) 1.4936(4) 0.0357(3) 0.076 Uiso 1 calc R .
H42C H -0.06721(4) 1.5031(4) 0.1303(3) 0.076 Uiso 1 calc R .
C43 C 0.10047(3) 0.8693(3) 0.4233(2) 0.0269(6) Uani 1 d . .
H43A H 0.10998(3) 0.8589(3) 0.4648(2) 0.032 Uiso 1 calc R .
H43B H 0.10038(3) 0.7786(3) 0.3870(2) 0.032 Uiso 1 calc R .
C44 C 0.08513(3) 0.8685(4) 0.4631(2) 0.0278(6) Uani 1 d . .
H44A H 0.08543(3) 0.9581(4) 0.5003(2) 0.033 Uiso 1 calc R .
H44B H 0.08492(3) 0.7722(4) 0.4953(2) 0.033 Uiso 1 calc R .
C45 C 0.06966(3) 0.8770(4) 0.4045(2) 0.0278(6) Uani 1 d . .
H45A H 0.06977(3) 0.7926(4) 0.3646(2) 0.033 Uiso 1 calc R .
H45B H 0.06940(3) 0.9775(4) 0.3755(2) 0.033 Uiso 1 calc R .
C46 C 0.05436(3) 0.8626(4) 0.4447(2) 0.0294(7) Uani 1 d . .
H46A H 0.05498(3) 0.7657(4) 0.4768(2) 0.035 Uiso 1 calc R .
H46B H 0.05387(3) 0.9512(4) 0.4819(2) 0.035 Uiso 1 calc R .
C47 C 0.03888(4) 0.8598(4) 0.3857(2) 0.0311(7) Uani 1 d . .
H47A H 0.03952(4) 0.7732(4) 0.3474(2) 0.037 Uiso 1 calc R .
H47B H 0.03807(4) 0.9582(4) 0.3548(2) 0.037 Uiso 1 calc R .
C48 C 0.02353(4) 0.8400(4) 0.4259(2) 0.0324(7) Uani 1 d . .
H48A H 0.02436(4) 0.7420(4) 0.4571(2) 0.039 Uiso 1 calc R .
H48B H 0.02283(4) 0.9270(4) 0.4638(2) 0.039 Uiso 1 calc R .
C49 C 0.00803(4) 0.8361(4) 0.3664(2) 0.0320(7) Uani 1 d . .
H49A H 0.00721(4) 0.9342(4) 0.3353(2) 0.038 Uiso 1 calc R .
H49B H 0.00879(4) 0.7494(4) 0.3283(2) 0.038 Uiso 1 calc R .
C50 C -0.00730(4) 0.8158(4) 0.4055(2) 0.0324(7) Uani 1 d . .
H50A H -0.00801(4) 0.9018(4) 0.4440(2) 0.039 Uiso 1 calc R .
H50B H -0.00655(4) 0.7170(4) 0.4361(2) 0.039 Uiso 1 calc R .
C51 C -0.02268(4) 0.8137(4) 0.3459(2) 0.0328(7) Uani 1 d . .
H51A H -0.02193(4) 0.7274(4) 0.3076(2) 0.039 Uiso 1 calc R .
H51B H -0.02335(4) 0.9123(4) 0.3152(2) 0.039 Uiso 1 calc R .
C52 C -0.03819(4) 0.7942(4) 0.3838(2) 0.0330(7) Uani 1 d . .
H52A H -0.03893(4) 0.8800(4) 0.4224(2) 0.040 Uiso 1 calc R .
H52B H -0.03759(4) 0.6952(4) 0.4141(2) 0.040 Uiso 1 calc R .
C53 C -0.05353(4) 0.7935(4) 0.3235(2) 0.0357(7) Uani 1 d . .
H53A H -0.05421(4) 0.8930(4) 0.2937(2) 0.043 Uiso 1 calc R .
H53B H -0.05274(4) 0.7084(4) 0.2846(2) 0.043 Uiso 1 calc R .
C54 C -0.06894(4) 0.7721(4) 0.3616(2) 0.0427(8) Uani 1 d . .
H54A H -0.07829(4) 0.7727(4) 0.3198(2) 0.064 Uiso 1 calc R .
H54B H -0.06997(4) 0.8573(4) 0.3993(2) 0.064 Uiso 1 calc R .
H54C H -0.06850(4) 0.6725(4) 0.3902(2) 0.064 Uiso 1 calc R .
O1 O 0.13987(4) 1.1566(3) 0.0647(2) 0.0682(8) Uani 1 d . .
H1B H 0.1509 1.1281 0.0852 0.102 Uiso 1 d . .
H1C H 0.1428 1.2322 0.1097 0.102 Uiso 1 d . .
_journal_paper_doi 10.1021/cm030296i