#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$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_paper_doi               10.1021/cm030296i
_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       'ω 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      ?
_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_details
'w=1/[σ²(Fo²)+(0.0596P)²+24.4671P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_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)
_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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0596P)^2^+24.4671P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0596P)^2^+24.4671P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      C2/c
_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_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 . .
