#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/03/4000308.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_4000308
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm020987z
_journal_year                    2003
_chemical_formula_moiety
'[Zn(4,4'-biPy)(DBM)2]*1/2(4,4'-Bipyridyl)*1/2('
_chemical_formula_sum            'C46 H37 N3 O4.5 S0.5 Zn'
_chemical_formula_weight         785.19
_chemical_name_common            Catena-(bis(Dibenzoylmethanato)-(mu!2$-4,4'-bi
_chemical_name_systematic
;
 Catena-(bis(1,3-Diphenyl-1,3-propanediono)-(mu!2$-4,4'-bipyridyl)-zinc(II)), cl
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                99.79(1)
_cell_angle_beta                 95.59(1)
_cell_angle_gamma                102.04(1)
_cell_formula_units_Z            4
_cell_length_a                   13.006(2)
_cell_length_b                   13.322(2)
_cell_length_c                   22.970(3)
_cell_measurement_reflns_used    'all data'
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29
_cell_measurement_theta_min      1.5
_cell_volume                     3799(1)
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device_type  'Smart CCD'
_diffrn_measurement_method       ?
_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  0.0200
_diffrn_reflns_av_sigmaI/netI    0.0280
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            45243
_diffrn_reflns_theta_max         28.72
_diffrn_reflns_theta_min         1.59
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    0.725
_exptl_absorpt_correction_T_max  0.8312
_exptl_absorpt_correction_T_min  0.7065
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     993
_refine_ls_number_reflns         19443
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0336
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0329P)²+1.6992P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0784
_refine_ls_wR_factor_ref         0.0823
_reflns_number_gt                16383
_reflns_number_total             19443
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0329P)^2^+1.6992P] 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^)+(0.0329P)^2^+1.6992P] 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      P-1
_cod_original_formula_sum        'C46 H37 N3 O4.50 S0.50 Zn'
_cod_database_code               4000308
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
ZnA Zn 0.533074(13) 0.730748(13) 0.651274(7) 0.02004(4) Uani 1 d . . .
O1A O 0.41748(8) 0.81572(8) 0.64450(5) 0.0253(2) Uani 1 d . . .
O3A O 0.41285(8) 0.59622(8) 0.63535(5) 0.0257(2) Uani 1 d . . .
O4A O 0.64418(8) 0.64162(8) 0.64746(5) 0.0249(2) Uani 1 d . . .
O6A O 0.65106(8) 0.86327(8) 0.66517(5) 0.0264(2) Uani 1 d . . .
C1A C 0.33087(12) 0.77894(12) 0.60980(7) 0.0270(3) Uani 1 d . . .
C2A C 0.28048(13) 0.67229(13) 0.59253(8) 0.0310(3) Uani 1 d . . .
H2A H 0.2135 0.6549 0.5682 0.037 Uiso 1 calc R . .
C3A C 0.32101(12) 0.58941(12) 0.60832(7) 0.0249(3) Uani 1 d . . .
C4A C 0.73911(12) 0.67429(12) 0.63883(6) 0.0241(3) Uani 1 d . . .
C5A C 0.78833(12) 0.77851(12) 0.63884(8) 0.0300(3) Uani 1 d . . .
H5A H 0.8584 0.7914 0.6288 0.036 Uiso 1 calc R . .
C6A C 0.74369(12) 0.86600(12) 0.65236(6) 0.0248(3) Uani 1 d . . .
C11A C 0.27957(14) 0.85740(13) 0.58551(8) 0.0330(3) Uani 1 d . . .
C12A C 0.29951(14) 0.95931(13) 0.61723(8) 0.0353(4) Uani 1 d . . .
H12A H 0.3417 0.9779 0.6553 0.042 Uiso 1 calc R . .
C13A C 0.25843(17) 1.03441(16) 0.59389(10) 0.0486(5) Uani 1 d . . .
H13A H 0.2712 1.1036 0.6164 0.058 Uiso 1 calc R . .
C14A C 0.1994(2) 1.00899(19) 0.53838(13) 0.0702(8) Uani 1 d . . .
H14A H 0.1724 1.0608 0.5221 0.084 Uiso 1 calc R . .
C15A C 0.1794(3) 0.9083(2) 0.50638(14) 0.0917(12) Uani 1 d . . .
H15A H 0.1385 0.8907 0.4680 0.110 Uiso 1 calc R . .
C16A C 0.2185(2) 0.83236(18) 0.52985(11) 0.0683(8) Uani 1 d . . .
H16A H 0.2033 0.7627 0.5077 0.082 Uiso 1 calc R . .
C31A C 0.25038(12) 0.48150(12) 0.59222(7) 0.0256(3) Uani 1 d . . .
C32A C 0.19107(14) 0.44234(14) 0.53626(8) 0.0357(4) Uani 1 d . . .
H32A H 0.1921 0.4854 0.5072 0.043 Uiso 1 calc R . .
C33A C 0.13018(16) 0.34023(15) 0.52271(9) 0.0434(4) Uani 1 d . . .
H33A H 0.0903 0.3135 0.4843 0.052 Uiso 1 calc R . .
C34A C 0.12739(15) 0.27744(14) 0.56482(9) 0.0417(4) Uani 1 d . . .
H34A H 0.0860 0.2076 0.5553 0.050 Uiso 1 calc R . .
C35A C 0.18485(15) 0.31643(14) 0.62078(9) 0.0387(4) Uani 1 d . . .
H35A H 0.1820 0.2735 0.6499 0.046 Uiso 1 calc R . .
C36A C 0.24651(13) 0.41756(13) 0.63471(8) 0.0319(3) Uani 1 d . . .
H36A H 0.2863 0.4436 0.6732 0.038 Uiso 1 calc R . .
C41A C 0.80138(12) 0.59088(12) 0.62710(7) 0.0274(3) Uani 1 d . . .
C42A C 0.74638(15) 0.48671(14) 0.61704(9) 0.0394(4) Uani 1 d . . .
H42A H 0.6721 0.4706 0.6185 0.047 Uiso 1 calc R . .
C43A C 0.79810(18) 0.40588(16) 0.60499(11) 0.0518(5) Uani 1 d . . .
H43A H 0.7591 0.3352 0.5976 0.062 Uiso 1 calc R . .
C44A C 0.90635(18) 0.42834(17) 0.60369(10) 0.0511(5) Uani 1 d . . .
H44A H 0.9420 0.3732 0.5954 0.061 Uiso 1 calc R . .
C45A C 0.96245(15) 0.53105(17) 0.61445(9) 0.0459(5) Uani 1 d . . .
H45A H 1.0370 0.5465 0.6139 0.055 Uiso 1 calc R . .
C46A C 0.91075(13) 0.61204(15) 0.62609(8) 0.0358(4) Uani 1 d . . .
H46A H 0.9503 0.6825 0.6334 0.043 Uiso 1 calc R . .
C61A C 0.80992(12) 0.97406(12) 0.65326(7) 0.0281(3) Uani 1 d . . .
C62A C 0.91276(13) 0.99281(14) 0.63836(8) 0.0363(4) Uani 1 d . . .
H62A H 0.9435 0.9356 0.6253 0.044 Uiso 1 calc R . .
C63A C 0.97046(15) 1.09469(16) 0.64253(9) 0.0441(5) Uani 1 d . . .
H63A H 1.0409 1.1067 0.6330 0.053 Uiso 1 calc R . .
C64A C 0.92638(16) 1.17827(15) 0.66037(9) 0.0455(5) Uani 1 d . . .
H64A H 0.9661 1.2477 0.6629 0.055 Uiso 1 calc R . .
C65A C 0.82421(18) 1.16095(14) 0.67465(9) 0.0460(5) Uani 1 d . . .
H65A H 0.7934 1.2185 0.6867 0.055 Uiso 1 calc R . .
C66A C 0.76640(15) 1.05928(13) 0.67138(8) 0.0369(4) Uani 1 d . . .
H66A H 0.6964 1.0479 0.6816 0.044 Uiso 1 calc R . .
N7A N 0.53675(9) 0.73621(9) 0.74564(5) 0.0207(2) Uani 1 d . . .
C71A C 0.51631(12) 0.81669(11) 0.78268(6) 0.0228(3) Uani 1 d . . .
H71A H 0.5058 0.8759 0.7670 0.027 Uiso 1 calc R . .
C72A C 0.50977(12) 0.81787(11) 0.84269(6) 0.0232(3) Uani 1 d . . .
H72A H 0.4948 0.8765 0.8673 0.028 Uiso 1 calc R . .
C73A C 0.52548(11) 0.73156(11) 0.86643(6) 0.0194(3) Uani 1 d . . .
C74A C 0.54637(11) 0.64774(11) 0.82773(6) 0.0222(3) Uani 1 d . . .
H74A H 0.5566 0.5871 0.8419 0.027 Uiso 1 calc R . .
C75A C 0.55204(12) 0.65375(11) 0.76855(6) 0.0237(3) Uani 1 d . . .
H75A H 0.5676 0.5966 0.7429 0.028 Uiso 1 calc R . .
N8A N 0.53511(11) 0.72923(10) 0.55302(5) 0.0262(3) Uani 1 d . . .
C81A C 0.52139(18) 0.81210(14) 0.53067(7) 0.0410(4) Uani 1 d . . .
H81A H 0.5181 0.8736 0.5576 0.049 Uiso 1 calc R . .
C82A C 0.51166(18) 0.81345(14) 0.47027(7) 0.0412(4) Uani 1 d . . .
H82A H 0.5021 0.8748 0.4567 0.049 Uiso 1 calc R . .
C83A C 0.51584(12) 0.72509(12) 0.42948(6) 0.0240(3) Uani 1 d . . .
C84A C 0.53352(14) 0.63968(13) 0.45292(7) 0.0310(3) Uani 1 d . . .
H84A H 0.5395 0.5779 0.4272 0.037 Uiso 1 calc R . .
C85A C 0.54242(14) 0.64533(13) 0.51427(7) 0.0310(3) Uani 1 d . . .
H85A H 0.5544 0.5860 0.5294 0.037 Uiso 1 calc R . .
ZnB Zn 0.501899(12) 0.719079(12) 0.143808(7) 0.01891(4) Uani 1 d . . .
O1B O 0.38191(8) 0.79745(8) 0.14230(5) 0.0241(2) Uani 1 d . . .
O3B O 0.38760(8) 0.57830(8) 0.12558(4) 0.0231(2) Uani 1 d . . .
O4B O 0.62476(8) 0.64381(8) 0.15198(4) 0.0234(2) Uani 1 d . . .
O6B O 0.61343(8) 0.85787(8) 0.16901(5) 0.0241(2) Uani 1 d . . .
C1B C 0.29079(11) 0.76262(11) 0.15561(6) 0.0223(3) Uani 1 d . . .
C2B C 0.25071(12) 0.65810(12) 0.16090(7) 0.0262(3) Uani 1 d . . .
H2B H 0.1851 0.6431 0.1762 0.031 Uiso 1 calc R . .
C3B C 0.29928(11) 0.57443(11) 0.14557(6) 0.0223(3) Uani 1 d . . .
C4B C 0.71127(11) 0.68293(11) 0.18716(6) 0.0219(3) Uani 1 d . . .
C5B C 0.74912(12) 0.78919(12) 0.21345(7) 0.0250(3) Uani 1 d . . .
H5B H 0.8116 0.8076 0.2417 0.030 Uiso 1 calc R . .
C6B C 0.70178(11) 0.87075(11) 0.20120(6) 0.0215(3) Uani 1 d . . .
C11B C 0.22294(12) 0.84052(11) 0.16630(7) 0.0240(3) Uani 1 d . . .
C12B C 0.27030(14) 0.94627(13) 0.17165(8) 0.0339(4) Uani 1 d . . .
H12B H 0.3438 0.9670 0.1688 0.041 Uiso 1 calc R . .
C13B C 0.21121(15) 1.02162(14) 0.18116(10) 0.0452(5) Uani 1 d . . .
H13B H 0.2444 1.0936 0.1853 0.054 Uiso 1 calc R . .
C14B C 0.10361(15) 0.99165(15) 0.18463(10) 0.0439(5) Uani 1 d . . .
H14B H 0.0630 1.0431 0.1911 0.053 Uiso 1 calc R . .
C15B C 0.05541(14) 0.88709(14) 0.17863(9) 0.0360(4) Uani 1 d . . .
H15B H -0.0186 0.8666 0.1802 0.043 Uiso 1 calc R . .
C16B C 0.11476(12) 0.81186(12) 0.17026(7) 0.0287(3) Uani 1 d . . .
H16B H 0.0815 0.7402 0.1672 0.034 Uiso 1 calc R . .
C31B C 0.23988(11) 0.46844(12) 0.15226(7) 0.0252(3) Uani 1 d . . .
C32B C 0.19188(14) 0.45471(14) 0.20291(9) 0.0360(4) Uani 1 d . . .
H32B H 0.1954 0.5132 0.2338 0.043 Uiso 1 calc R . .
C33B C 0.13883(16) 0.35549(17) 0.20819(11) 0.0497(5) Uani 1 d . . .
H33B H 0.1070 0.3460 0.2430 0.060 Uiso 1 calc R . .
C34B C 0.13218(16) 0.27033(16) 0.16289(12) 0.0540(6) Uani 1 d . . .
H34B H 0.0941 0.2029 0.1662 0.065 Uiso 1 calc R . .
C35B C 0.18049(16) 0.28287(14) 0.11308(10) 0.0463(5) Uani 1 d . . .
H35B H 0.1764 0.2241 0.0823 0.056 Uiso 1 calc R . .
C36B C 0.23533(13) 0.38168(13) 0.10794(8) 0.0327(3) Uani 1 d . . .
H36B H 0.2699 0.3900 0.0739 0.039 Uiso 1 calc R . .
C41B C 0.77642(12) 0.60648(12) 0.20009(7) 0.0251(3) Uani 1 d . . .
C42B C 0.72762(14) 0.50037(13) 0.18698(9) 0.0371(4) Uani 1 d . . .
H42B H 0.6546 0.4787 0.1710 0.045 Uiso 1 calc R . .
C43B C 0.78386(17) 0.42556(15) 0.19686(10) 0.0489(5) Uani 1 d . . .
H43B H 0.7494 0.3534 0.1875 0.059 Uiso 1 calc R . .
C44B C 0.88986(16) 0.45630(15) 0.22028(10) 0.0453(5) Uani 1 d . . .
H44B H 0.9285 0.4053 0.2272 0.054 Uiso 1 calc R . .
C45B C 0.93948(15) 0.56083(15) 0.23358(9) 0.0420(4) Uani 1 d . . .
H45B H 1.0125 0.5819 0.2497 0.050 Uiso 1 calc R . .
C46B C 0.88356(13) 0.63589(13) 0.22360(8) 0.0330(3) Uani 1 d . . .
H46B H 0.9187 0.7079 0.2329 0.040 Uiso 1 calc R . .
C61B C 0.75698(11) 0.98277(11) 0.22737(6) 0.0227(3) Uani 1 d . . .
C62B C 0.86344(12) 1.01482(13) 0.25207(8) 0.0311(3) Uani 1 d . . .
H62B H 0.9053 0.9644 0.2531 0.037 Uiso 1 calc R . .
C63B C 0.90893(14) 1.11971(13) 0.27517(8) 0.0372(4) Uani 1 d . . .
H63B H 0.9821 1.1409 0.2908 0.045 Uiso 1 calc R . .
C64B C 0.84827(14) 1.19366(13) 0.27551(8) 0.0332(3) Uani 1 d . . .
H64B H 0.8791 1.2651 0.2925 0.040 Uiso 1 calc R . .
C65B C 0.74254(13) 1.16289(12) 0.25102(7) 0.0304(3) Uani 1 d . . .
H65B H 0.7005 1.2133 0.2511 0.036 Uiso 1 calc R . .
C66B C 0.69776(12) 1.05867(12) 0.22632(7) 0.0266(3) Uani 1 d . . .
H66B H 0.6257 1.0386 0.2084 0.032 Uiso 1 calc R . .
N7B N 0.49197(10) 0.71969(10) 0.24094(5) 0.0235(2) Uani 1 d . . .
C71B C 0.48296(14) 0.80372(13) 0.27919(7) 0.0302(3) Uani 1 d . . .
H71B H 0.4724 0.8633 0.2639 0.036 Uiso 1 calc R . .
C72B C 0.48820(14) 0.80827(13) 0.34014(7) 0.0312(3) Uani 1 d . . .
H72B H 0.4809 0.8698 0.3656 0.037 Uiso 1 calc R . .
C73B C 0.50425(12) 0.72228(11) 0.36411(6) 0.0229(3) Uani 1 d . . .
C74B C 0.51075(13) 0.63395(12) 0.32384(7) 0.0275(3) Uani 1 d . . .
H74B H 0.5191 0.5723 0.3375 0.033 Uiso 1 calc R . .
C75B C 0.50491(13) 0.63683(12) 0.26355(7) 0.0269(3) Uani 1 d . . .
H75B H 0.5105 0.5760 0.2368 0.032 Uiso 1 calc R . .
N8B N 0.51089(9) 0.72259(9) 0.05154(5) 0.0201(2) Uani 1 d . . .
C81B C 0.53492(11) 0.81380(11) 0.03316(6) 0.0228(3) Uani 1 d . . .
H81B H 0.5486 0.8770 0.0620 0.027 Uiso 1 calc R . .
C82B C 0.54065(12) 0.81989(11) -0.02629(6) 0.0231(3) Uani 1 d . . .
H82B H 0.5579 0.8862 -0.0374 0.028 Uiso 1 calc R . .
C83B C 0.52105(11) 0.72862(11) -0.06945(6) 0.0196(3) Uani 1 d . . .
C84B C 0.49680(12) 0.63348(11) -0.04989(6) 0.0242(3) Uani 1 d . . .
H84B H 0.4838 0.5690 -0.0775 0.029 Uiso 1 calc R . .
C85B C 0.49199(12) 0.63463(11) 0.01010(6) 0.0244(3) Uani 1 d . . .
H85B H 0.4743 0.5695 0.0226 0.029 Uiso 1 calc R . .
N7C N 0.87189(13) 0.38362(13) 0.04853(8) 0.0455(4) Uani 1 d . . .
C71C C 0.78630(16) 0.41655(16) 0.03051(12) 0.0541(6) Uani 1 d . . .
H71C H 0.7219 0.3655 0.0166 0.065 Uiso 1 calc R . .
C72C C 0.78525(14) 0.52014(15) 0.03084(10) 0.0451(5) Uani 1 d . . .
H72C H 0.7210 0.5390 0.0190 0.054 Uiso 1 calc R . .
C73C C 0.87866(13) 0.59646(13) 0.04857(7) 0.0306(3) Uani 1 d . . .
C74C C 0.96876(14) 0.56308(14) 0.06732(8) 0.0358(4) Uani 1 d . . .
H74C H 1.0350 0.6120 0.0799 0.043 Uiso 1 calc R . .
C75C C 0.96071(16) 0.45742(15) 0.06740(8) 0.0400(4) Uani 1 d . . .
H75C H 1.0224 0.4366 0.0818 0.048 Uiso 1 calc R . .
N8C N 0.89347(12) 0.91911(12) 0.04037(7) 0.0367(3) Uani 1 d . . .
C81C C 0.81025(13) 0.85993(14) 0.05803(8) 0.0343(4) Uani 1 d . . .
H81C H 0.7542 0.8915 0.0692 0.041 Uiso 1 calc R . .
C82C C 0.80113(13) 0.75538(14) 0.06096(8) 0.0326(3) Uani 1 d . . .
H82C H 0.7395 0.7166 0.0729 0.039 Uiso 1 calc R . .
C83C C 0.88353(12) 0.70804(13) 0.04618(7) 0.0289(3) Uani 1 d . . .
C84C C 0.97073(13) 0.76919(14) 0.02830(8) 0.0335(3) Uani 1 d . . .
H84C H 1.0289 0.7403 0.0179 0.040 Uiso 1 calc R . .
C85C C 0.97181(14) 0.87257(14) 0.02579(8) 0.0368(4) Uani 1 d . . .
H85C H 1.0316 0.9128 0.0130 0.044 Uiso 1 calc R . .
S1D S 0.71021(3) 0.14860(3) 0.06570(2) 0.03091(9) Uani 1 d . . .
O1D O 0.63954(10) 0.04992(9) 0.07470(6) 0.0397(3) Uani 1 d . . .
C1D C 0.73516(15) 0.12281(17) -0.00993(8) 0.0433(4) Uani 1 d . . .
H1D1 H 0.7623 0.0591 -0.0172 0.065 Uiso 1 calc R . .
H1D2 H 0.7878 0.1820 -0.0173 0.065 Uiso 1 calc R . .
H1D3 H 0.6690 0.1132 -0.0368 0.065 Uiso 1 calc R . .
C2D C 0.84075(14) 0.15458(14) 0.10087(8) 0.0369(4) Uani 1 d . . .
H2D1 H 0.8399 0.1578 0.1438 0.055 Uiso 1 calc R . .
H2D2 H 0.8897 0.2171 0.0944 0.055 Uiso 1 calc R . .
H2D3 H 0.8642 0.0921 0.0837 0.055 Uiso 1 calc R . .
