#------------------------------------------------------------------------------
#$Date: 2015-01-27 19:58:39 +0000 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$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_scheme
'calc w=1/[\s^2^(Fo^2^)+(0.0329P)^2^+1.6992P] where P=(Fo^2^+2Fc^2^)/3'
_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)
_[local]_cod_cif_authors_sg_H-M  P-1
_[local]_cod_chemical_formula_sum_orig 'C46 H37 N3 O4.50 S0.50 Zn'
_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 
;
_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 . .
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
ZnA 0.02289(8) 0.02083(8) 0.01687(8) 0.00476(6) 0.00351(6) 0.00485(6)
O1A 0.0291(5) 0.0248(5) 0.0218(5) 0.0024(4) 0.0010(4) 0.0087(4)
O3A 0.0261(5) 0.0246(5) 0.0265(5) 0.0084(4) 0.0002(4) 0.0049(4)
O4A 0.0256(5) 0.0238(5) 0.0266(5) 0.0064(4) 0.0066(4) 0.0063(4)
O6A 0.0286(5) 0.0231(5) 0.0267(5) 0.0038(4) 0.0067(4) 0.0035(4)
C1A 0.0305(8) 0.0282(8) 0.0237(7) 0.0037(6) 0.0019(6) 0.0116(6)
C2A 0.0286(8) 0.0274(8) 0.0346(8) 0.0041(6) -0.0048(6) 0.0068(6)
C3A 0.0260(7) 0.0252(7) 0.0228(7) 0.0036(6) 0.0042(5) 0.0049(6)
C4A 0.0256(7) 0.0270(7) 0.0196(6) 0.0043(5) 0.0010(5) 0.0070(6)
C5A 0.0226(7) 0.0284(8) 0.0383(9) 0.0063(7) 0.0056(6) 0.0040(6)
C6A 0.0271(7) 0.0249(7) 0.0200(6) 0.0049(5) 0.0011(5) 0.0008(6)
C11A 0.0376(9) 0.0283(8) 0.0331(8) 0.0049(6) -0.0047(7) 0.0130(7)
C12A 0.0427(9) 0.0285(8) 0.0356(9) 0.0059(7) 0.0015(7) 0.0122(7)
C13A 0.0564(12) 0.0319(10) 0.0607(13) 0.0095(9) 0.0025(10) 0.0195(9)
C14A 0.0853(18) 0.0490(14) 0.0808(18) 0.0196(12) -0.0209(14) 0.0346(13)
C15A 0.129(3) 0.0600(16) 0.0772(19) 0.0023(14) -0.0582(19) 0.0431(17)
C16A 0.099(2) 0.0424(12) 0.0558(14) -0.0025(10) -0.0383(13) 0.0307(13)
C31A 0.0234(7) 0.0241(7) 0.0292(7) 0.0043(6) 0.0057(6) 0.0048(5)
C32A 0.0416(9) 0.0306(9) 0.0312(8) 0.0066(7) 0.0011(7) 0.0009(7)
C33A 0.0511(11) 0.0345(10) 0.0345(9) 0.0006(7) -0.0019(8) -0.0038(8)
C34A 0.0453(10) 0.0267(8) 0.0478(11) 0.0040(7) 0.0100(8) -0.0024(7)
C35A 0.0408(9) 0.0326(9) 0.0437(10) 0.0147(8) 0.0096(8) 0.0030(7)
C36A 0.0308(8) 0.0316(8) 0.0334(8) 0.0091(7) 0.0051(6) 0.0051(6)
C41A 0.0280(7) 0.0295(8) 0.0261(7) 0.0053(6) 0.0026(6) 0.0105(6)
C42A 0.0357(9) 0.0299(9) 0.0558(11) 0.0106(8) 0.0106(8) 0.0112(7)
C43A 0.0562(12) 0.0308(10) 0.0756(15) 0.0134(10) 0.0182(11) 0.0198(9)
C44A 0.0557(12) 0.0472(12) 0.0634(14) 0.0157(10) 0.0159(10) 0.0331(10)
C45A 0.0348(9) 0.0576(13) 0.0512(11) 0.0100(10) 0.0071(8) 0.0235(9)
C46A 0.0283(8) 0.0383(9) 0.0397(9) 0.0027(7) 0.0018(7) 0.0100(7)
C61A 0.0295(7) 0.0259(7) 0.0264(7) 0.0084(6) -0.0003(6) -0.0001(6)
C62A 0.0315(8) 0.0352(9) 0.0441(10) 0.0189(8) 0.0028(7) 0.0042(7)
C63A 0.0327(9) 0.0446(11) 0.0534(12) 0.0261(9) -0.0013(8) -0.0043(8)
C64A 0.0503(11) 0.0321(9) 0.0453(11) 0.0151(8) -0.0047(9) -0.0108(8)
C65A 0.0606(12) 0.0250(9) 0.0492(11) 0.0064(8) 0.0096(9) 0.0026(8)
C66A 0.0420(9) 0.0270(8) 0.0397(9) 0.0060(7) 0.0082(7) 0.0027(7)
N7A 0.0215(5) 0.0226(6) 0.0181(5) 0.0050(4) 0.0024(4) 0.0051(4)
C71A 0.0293(7) 0.0215(7) 0.0209(7) 0.0075(5) 0.0050(5) 0.0101(5)
C72A 0.0297(7) 0.0218(7) 0.0202(6) 0.0045(5) 0.0051(5) 0.0097(6)
C73A 0.0198(6) 0.0216(7) 0.0171(6) 0.0045(5) 0.0026(5) 0.0049(5)
C74A 0.0279(7) 0.0209(7) 0.0192(6) 0.0054(5) 0.0023(5) 0.0079(5)
C75A 0.0316(7) 0.0221(7) 0.0189(6) 0.0031(5) 0.0041(5) 0.0098(6)
N8A 0.0348(7) 0.0250(6) 0.0188(6) 0.0046(5) 0.0046(5) 0.0059(5)
C81A 0.0800(14) 0.0261(8) 0.0210(7) 0.0050(6) 0.0135(8) 0.0178(9)
C82A 0.0810(14) 0.0259(8) 0.0223(8) 0.0081(6) 0.0127(8) 0.0195(9)
C83A 0.0292(7) 0.0253(7) 0.0180(6) 0.0052(5) 0.0050(5) 0.0057(6)
C84A 0.0472(9) 0.0288(8) 0.0197(7) 0.0027(6) 0.0037(6) 0.0168(7)
C85A 0.0457(9) 0.0288(8) 0.0207(7) 0.0053(6) 0.0023(6) 0.0140(7)
ZnB 0.02059(8) 0.02058(8) 0.01573(7) 0.00415(6) 0.00240(6) 0.00466(6)
O1B 0.0247(5) 0.0239(5) 0.0258(5) 0.0075(4) 0.0059(4) 0.0072(4)
O3B 0.0233(5) 0.0229(5) 0.0232(5) 0.0035(4) 0.0054(4) 0.0051(4)
O4B 0.0246(5) 0.0230(5) 0.0224(5) 0.0042(4) 0.0021(4) 0.0059(4)
O6B 0.0251(5) 0.0229(5) 0.0231(5) 0.0061(4) -0.0016(4) 0.0040(4)
C1B 0.0244(7) 0.0239(7) 0.0189(6) 0.0039(5) 0.0026(5) 0.0071(5)
C2B 0.0231(7) 0.0243(7) 0.0323(8) 0.0069(6) 0.0064(6) 0.0061(6)
C3B 0.0242(7) 0.0225(7) 0.0195(6) 0.0041(5) 0.0004(5) 0.0046(5)
C4B 0.0238(7) 0.0238(7) 0.0202(6) 0.0070(5) 0.0043(5) 0.0071(5)
C5B 0.0242(7) 0.0239(7) 0.0263(7) 0.0047(6) -0.0003(5) 0.0059(5)
C6B 0.0232(6) 0.0221(7) 0.0190(6) 0.0041(5) 0.0036(5) 0.0044(5)
C11B 0.0263(7) 0.0226(7) 0.0246(7) 0.0044(5) 0.0042(5) 0.0084(6)
C12B 0.0316(8) 0.0257(8) 0.0474(10) 0.0097(7) 0.0121(7) 0.0084(6)
C13B 0.0416(10) 0.0252(9) 0.0751(14) 0.0149(9) 0.0208(10) 0.0116(7)
C14B 0.0420(10) 0.0327(9) 0.0665(13) 0.0152(9) 0.0196(9) 0.0201(8)
C15B 0.0290(8) 0.0334(9) 0.0492(10) 0.0087(8) 0.0113(7) 0.0117(7)
C16B 0.0280(7) 0.0238(7) 0.0341(8) 0.0038(6) 0.0058(6) 0.0066(6)
C31B 0.0209(7) 0.0230(7) 0.0329(8) 0.0093(6) 0.0007(6) 0.0058(5)
C32B 0.0335(8) 0.0371(9) 0.0440(10) 0.0182(8) 0.0119(7) 0.0118(7)
C33B 0.0398(10) 0.0508(12) 0.0715(14) 0.0391(11) 0.0176(10) 0.0132(9)
C34B 0.0380(10) 0.0334(10) 0.0926(18) 0.0346(11) -0.0020(10) -0.0001(8)
C35B 0.0454(10) 0.0226(8) 0.0638(13) 0.0072(8) -0.0150(9) 0.0036(7)
C36B 0.0330(8) 0.0247(8) 0.0377(9) 0.0060(6) -0.0048(7) 0.0050(6)
C41B 0.0271(7) 0.0253(7) 0.0251(7) 0.0063(6) 0.0041(6) 0.0096(6)
C42B 0.0341(9) 0.0258(8) 0.0495(10) 0.0062(7) -0.0037(7) 0.0075(7)
C43B 0.0522(12) 0.0258(9) 0.0688(14) 0.0099(9) -0.0019(10) 0.0133(8)
C44B 0.0488(11) 0.0369(10) 0.0584(12) 0.0154(9) 0.0041(9) 0.0247(9)
C45B 0.0319(9) 0.0434(10) 0.0540(11) 0.0123(9) 0.0001(8) 0.0164(8)
C46B 0.0289(8) 0.0295(8) 0.0420(9) 0.0093(7) 0.0027(7) 0.0087(6)
C61B 0.0251(7) 0.0216(7) 0.0208(6) 0.0030(5) 0.0024(5) 0.0053(5)
C62B 0.0267(7) 0.0263(8) 0.0371(9) 0.0005(6) -0.0025(6) 0.0073(6)
C63B 0.0289(8) 0.0304(9) 0.0449(10) -0.0009(7) -0.0068(7) 0.0028(7)
C64B 0.0370(9) 0.0224(7) 0.0348(8) 0.0005(6) -0.0016(7) 0.0020(6)
C65B 0.0340(8) 0.0229(7) 0.0341(8) 0.0045(6) 0.0024(6) 0.0082(6)
C66B 0.0260(7) 0.0244(7) 0.0287(7) 0.0046(6) 0.0008(6) 0.0063(6)
N7B 0.0286(6) 0.0238(6) 0.0182(6) 0.0044(5) 0.0031(5) 0.0061(5)
C71B 0.0461(9) 0.0271(8) 0.0209(7) 0.0072(6) 0.0031(6) 0.0150(7)
C72B 0.0489(10) 0.0271(8) 0.0199(7) 0.0030(6) 0.0040(6) 0.0155(7)
C73B 0.0275(7) 0.0241(7) 0.0171(6) 0.0040(5) 0.0036(5) 0.0056(5)
C74B 0.0410(8) 0.0222(7) 0.0209(7) 0.0063(5) 0.0071(6) 0.0083(6)
C75B 0.0395(8) 0.0217(7) 0.0202(7) 0.0038(5) 0.0069(6) 0.0080(6)
N8B 0.0217(5) 0.0216(6) 0.0170(5) 0.0036(4) 0.0028(4) 0.0048(4)
C81B 0.0280(7) 0.0205(7) 0.0192(6) 0.0030(5) 0.0031(5) 0.0049(5)
C82B 0.0291(7) 0.0199(7) 0.0202(6) 0.0049(5) 0.0032(5) 0.0049(5)
C83B 0.0201(6) 0.0228(7) 0.0166(6) 0.0051(5) 0.0021(5) 0.0060(5)
C84B 0.0338(8) 0.0193(7) 0.0191(6) 0.0028(5) 0.0032(5) 0.0059(6)
C85B 0.0332(8) 0.0204(7) 0.0201(7) 0.0054(5) 0.0047(6) 0.0055(6)
N7C 0.0431(9) 0.0402(9) 0.0641(11) 0.0242(8) 0.0180(8) 0.0177(7)
C71C 0.0331(10) 0.0409(11) 0.0976(18) 0.0330(11) 0.0179(10) 0.0091(8)
C72C 0.0289(8) 0.0392(10) 0.0767(14) 0.0295(10) 0.0152(9) 0.0109(7)
C73C 0.0325(8) 0.0331(8) 0.0314(8) 0.0121(7) 0.0103(6) 0.0115(7)
C74C 0.0370(9) 0.0375(9) 0.0325(8) 0.0017(7) 0.0005(7) 0.0142(7)
C75C 0.0458(10) 0.0438(10) 0.0372(9) 0.0104(8) 0.0045(8) 0.0242(8)
N8C 0.0348(7) 0.0324(8) 0.0460(9) 0.0093(6) 0.0110(6) 0.0104(6)
C81C 0.0307(8) 0.0368(9) 0.0404(9) 0.0101(7) 0.0106(7) 0.0139(7)
C82C 0.0280(8) 0.0389(9) 0.0348(8) 0.0123(7) 0.0103(6) 0.0097(7)
C83C 0.0287(7) 0.0311(8) 0.0284(8) 0.0075(6) 0.0046(6) 0.0085(6)
C84C 0.0273(8) 0.0347(9) 0.0406(9) 0.0072(7) 0.0099(7) 0.0093(7)
C85C 0.0309(8) 0.0338(9) 0.0465(10) 0.0082(7) 0.0133(7) 0.0051(7)
S1D 0.03135(19) 0.02329(18) 0.0397(2) 0.00693(16) 0.00938(16) 0.00724(15)
O1D 0.0409(7) 0.0270(6) 0.0515(8) 0.0091(5) 0.0171(6) 0.0021(5)
C1D 0.0382(10) 0.0549(12) 0.0366(9) 0.0128(8) 0.0066(8) 0.0064(8)
C2D 0.0377(9) 0.0345(9) 0.0386(9) 0.0085(7) 0.0042(7) 0.0079(7)