#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:01:45 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179089 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/51/4305118.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_4305118
loop_
_publ_author_name
'Liqing Ma'
'Jeong Yong Lee'
'Jing Li'
'Wenbin Lin'
_publ_section_title
;
3D Metal-Organic Frameworks Based on Elongated Tetracarboxylate Building
Blocks for Hydrogen Storage
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3955
_journal_page_last               3957
_journal_paper_doi               10.1021/ic8003855
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C88 H60 O24 Zn4'
_chemical_formula_weight         1762.84
_chemical_name_systematic
; 
 ? 
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.607(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   41.8120(19)
_cell_length_b                   41.8148(19)
_cell_length_c                   31.1563(15)
_cell_measurement_temperature    296(2)
_cell_volume                     51314(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.934
_diffrn_measured_fraction_theta_max 0.934
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.3056
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            25746
_diffrn_reflns_theta_full        21.00
_diffrn_reflns_theta_max         21.00
_diffrn_reflns_theta_min         0.71
_exptl_absorpt_coefficient_mu    0.394
_exptl_absorpt_correction_T_max  0.8583
_exptl_absorpt_correction_T_min  0.8274
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS (Bruker, 2007)'
_exptl_crystal_density_diffrn    0.456
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7200
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.318
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     884
_refine_ls_number_reflns         25746
_refine_ls_number_restraints     1014
_refine_ls_restrained_S_all      0.966
_refine_ls_R_factor_all          0.1043
_refine_ls_R_factor_gt           0.0547
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0400P)²+0.5000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1481
_refine_ls_wR_factor_ref         0.1519
_reflns_number_gt                7602
_reflns_number_total             25746
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8003855-file001_2.cif
_cod_data_source_block           t_-2
_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               4305118
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn2 Zn 0.26268(2) -0.27041(2) 0.97018(3) 0.0667(4) Uani 1 1 d U . .
Zn1 Zn 0.40273(2) 0.10471(2) 1.02963(4) 0.0686(4) Uani 1 1 d U . .
Zn3 Zn -0.01301(2) -0.02026(2) 0.52960(3) 0.0686(4) Uani 1 1 d U . .
Zn4 Zn 0.34725(2) 0.14533(2) 0.97018(3) 0.0673(4) Uani 1 1 d U . .
C1A C 0.25478(14) -0.06376(16) 0.77415(16) 0.063(3) Uani 1 1 d GU A .
C2A C 0.25154(14) -0.09098(11) 0.7991(2) 0.086(3) Uani 1 1 d GDU . .
C3A C 0.26434(15) -0.09047(11) 0.8471(2) 0.071(3) Uani 1 1 d GU A .
C4A C 0.28039(14) -0.06274(16) 0.87020(16) 0.068(3) Uani 1 1 d GU . .
H4A H 0.2888 -0.0624 0.9019 0.082 Uiso 1 1 calc R A .
C5A C 0.28363(13) -0.03552(11) 0.8453(2) 0.068(3) Uani 1 1 d GU A .
C6A C 0.27083(14) -0.03603(12) 0.7972(2) 0.076(3) Uani 1 1 d GDU . .
C7A C 0.24493(17) -0.06406(14) 0.72559(17) 0.063(3) Uani 1 1 d GU . .
C8A C 0.21138(16) -0.05386(12) 0.7027(2) 0.069(3) Uani 1 1 d GDU A .
C9A C 0.19869(12) -0.05320(12) 0.6546(2) 0.069(3) Uani 1 1 d GU A .
C10A C 0.21954(17) -0.06275(13) 0.62955(17) 0.072(3) Uani 1 1 d GU A .
H10A H 0.2112 -0.0623 0.5979 0.087 Uiso 1 1 calc R . .
C11A C 0.25310(16) -0.07295(13) 0.6525(2) 0.072(3) Uani 1 1 d GU A .
C12A C 0.26579(11) -0.07361(14) 0.7005(2) 0.083(3) Uani 1 1 d GDU A .
C13A C 0.25973(14) -0.11810(11) 0.8722(2) 0.077(3) Uani 1 1 d GU . .
C14A C 0.25077(14) -0.11437(10) 0.9117(2) 0.106(4) Uani 1 1 d GU A .
H14A H 0.2467 -0.0941 0.9209 0.127 Uiso 1 1 calc R . .
C15A C 0.24802(14) -0.14141(16) 0.93727(16) 0.093(3) Uani 1 1 d GU A .
H15A H 0.2421 -0.1389 0.9633 0.112 Uiso 1 1 calc R . .
C16A C 0.25423(13) -0.17220(12) 0.92334(19) 0.074(3) Uani 1 1 d GU A .
C17A C 0.26319(12) -0.17593(10) 0.8838(2) 0.085(3) Uani 1 1 d GU A .
H17A H 0.2673 -0.1962 0.8747 0.102 Uiso 1 1 calc R . .
C18A C 0.26594(13) -0.14889(15) 0.85828(16) 0.086(3) Uani 1 1 d GU A .
H18A H 0.2718 -0.1514 0.8322 0.104 Uiso 1 1 calc R . .
C19A C 0.30093(15) -0.00708(12) 0.8719(2) 0.072(3) Uani 1 1 d GU . .
C20A C 0.32996(15) -0.01057(11) 0.9110(2) 0.102(4) Uani 1 1 d GU A .
H20A H 0.3389 -0.0308 0.9202 0.122 Uiso 1 1 calc R . .
C21A C 0.34550(12) 0.01662(16) 0.93619(16) 0.093(3) Uani 1 1 d GU A .
H21A H 0.3646 0.0143 0.9620 0.111 Uiso 1 1 calc R . .
C22A C 0.33201(15) 0.04729(12) 0.92225(19) 0.074(3) Uani 1 1 d GU A .
C23A C 0.30298(15) 0.05079(11) 0.8831(2) 0.096(3) Uani 1 1 d GU A .
H23A H 0.2941 0.0710 0.8739 0.116 Uiso 1 1 calc R . .
C24A C 0.28744(11) 0.02360(16) 0.85793(16) 0.094(3) Uani 1 1 d GU A .
H24A H 0.2683 0.0259 0.8321 0.113 Uiso 1 1 calc R . .
C25A C 0.16306(11) -0.04257(13) 0.62766(19) 0.075(3) Uani 1 1 d GU . .
C26A C 0.13583(17) -0.05215(11) 0.64181(16) 0.096(3) Uani 1 1 d GU A .
H26A H 0.1399 -0.0646 0.6679 0.115 Uiso 1 1 calc R . .
C27A C 0.10238(14) -0.04291(13) 0.6164(2) 0.097(3) Uani 1 1 d GU A .
H27A H 0.0844 -0.0492 0.6258 0.116 Uiso 1 1 calc R . .
C28A C 0.09617(11) -0.02410(13) 0.5769(2) 0.074(3) Uani 1 1 d GU A .
C29A C 0.12340(16) -0.01451(12) 0.56277(16) 0.087(3) Uani 1 1 d GU A .
H29A H 0.1193 -0.0021 0.5367 0.104 Uiso 1 1 calc R . .
C30A C 0.15685(13) -0.02375(13) 0.5881(2) 0.090(3) Uani 1 1 d GU A .
H30A H 0.1748 -0.0174 0.5788 0.108 Uiso 1 1 calc R . .
C31A C 0.50767(18) 0.18889(14) 0.77585(16) 0.062(3) Uiso 1 1 d GU . .
C32A C 0.48664(12) 0.17641(12) 0.7990(2) 0.075(3) Uani 1 1 d GDU . .
C33A C 0.49824(16) 0.17553(13) 0.8470(2) 0.074(3) Uani 1 1 d GU C .
C34A C 0.53087(17) 0.18713(15) 0.87189(16) 0.096(4) Uani 1 1 d GU . .
H34A H 0.5385 0.1865 0.9036 0.115 Uiso 1 1 calc R C .
C35A C 0.55189(12) 0.19962(14) 0.8488(2) 0.084(3) Uani 1 1 d GU C .
C36A C 0.54029(16) 0.20050(13) 0.8008(2) 0.083(3) Uani 1 1 d GDU . .
C37A C 0.47488(14) 0.16653(14) 0.8719(2) 0.085(3) Uani 1 1 d GU . .
C38A C 0.44045(15) 0.17573(11) 0.85754(16) 0.092(3) Uani 1 1 d GU C .
H38A H 0.4313 0.1878 0.8312 0.110 Uiso 1 1 calc R . .
C39A C 0.41983(11) 0.16665(12) 0.8832(2) 0.082(3) Uani 1 1 d GU C .
H39A H 0.3971 0.1727 0.8737 0.099 Uiso 1 1 calc R . .
C40A C 0.43364(15) 0.14835(13) 0.92317(19) 0.077(3) Uani 1 1 d GU C .
C41A C 0.46806(16) 0.13914(12) 0.93752(16) 0.092(3) Uani 1 1 d GU C .
H41A H 0.4772 0.1271 0.9639 0.110 Uiso 1 1 calc R . .
C42A C 0.48868(11) 0.14823(14) 0.9119(2) 0.106(4) Uani 1 1 d GU C .
H42A H 0.5114 0.1422 0.9213 0.127 Uiso 1 1 calc R . .
C43A C 0.58641(11) 0.20865(14) 0.8725(2) 0.084(3) Uani 1 1 d GU . .
C44A C 0.59272(13) 0.22771(14) 0.9118(2) 0.106(4) Uani 1 1 d GU C .
H44A H 0.5748 0.2341 0.9211 0.127 Uiso 1 1 calc R . .
C45A C 0.62620(17) 0.23702(12) 0.93692(17) 0.099(3) Uani 1 1 d GU C .
H45A H 0.6304 0.2496 0.9628 0.119 Uiso 1 1 calc R . .
C46A C 0.65336(11) 0.22726(13) 0.92274(19) 0.073(3) Uani 1 1 d GU C .
C47A C 0.64705(13) 0.20820(13) 0.8834(2) 0.092(3) Uani 1 1 d GU C .
H47A H 0.6650 0.2018 0.8741 0.110 Uiso 1 1 calc R . .
C48A C 0.61357(16) 0.19889(12) 0.85830(17) 0.101(3) Uani 1 1 d GU C .
H48A H 0.6094 0.1863 0.8324 0.121 Uiso 1 1 calc R . .
C49A C 0.00789(15) -0.18867(16) 0.27654(16) 0.063(3) Uiso 1 1 d GU . .
C50A C 0.02558(15) -0.21509(12) 0.3015(2) 0.079(3) Uani 1 1 d GDU . .
C51A C 0.03673(14) -0.21459(12) 0.3496(2) 0.081(3) Uani 1 1 d GU B .
C52A C 0.03019(16) -0.18766(16) 0.37258(16) 0.090(4) Uani 1 1 d GU . .
H52A H 0.0376 -0.1873 0.4042 0.108 Uiso 1 1 calc R B .
C53A C 0.01251(16) -0.16124(12) 0.3476(2) 0.078(3) Uani 1 1 d GU B .
C54A C 0.00135(14) -0.16174(12) 0.2996(2) 0.081(3) Uani 1 1 d GDU . .
C55A C 0.00903(15) -0.13130(11) 0.37306(19) 0.086(3) Uani 1 1 d GU . .
C56A C 0.00014(15) -0.13508(10) 0.4126(2) 0.109(4) Uani 1 1 d GU B .
H56A H -0.0040 -0.1554 0.4217 0.131 Uiso 1 1 calc R . .
C57A C -0.00251(14) -0.10806(15) 0.43828(17) 0.101(3) Uani 1 1 d GU B .
H57A H -0.0084 -0.1106 0.4644 0.121 Uiso 1 1 calc R . .
C58A C 0.00372(13) -0.07727(12) 0.42441(19) 0.074(3) Uani 1 1 d GU B .
C59A C 0.01261(13) -0.07349(10) 0.3849(2) 0.091(3) Uani 1 1 d GU B .
H59A H 0.0167 -0.0532 0.3757 0.109 Uiso 1 1 calc R . .
C60A C 0.01526(14) -0.10050(15) 0.35919(16) 0.097(3) Uani 1 1 d GU B .
H60A H 0.0211 -0.0980 0.3331 0.116 Uiso 1 1 calc R . .
C61A C 0.05193(15) -0.24321(11) 0.37344(19) 0.077(3) Uani 1 1 d GU . .
C62A C 0.03907(11) -0.27397(14) 0.35876(16) 0.086(3) Uani 1 1 d GU B .
H62A H 0.0203 -0.2763 0.3325 0.103 Uiso 1 1 calc R . .
C63A C 0.05469(14) -0.30115(10) 0.3839(2) 0.089(3) Uani 1 1 d GU B .
H63A H 0.0462 -0.3214 0.3742 0.107 Uiso 1 1 calc R . .
C64A C 0.08317(14) -0.29757(12) 0.42371(19) 0.074(3) Uani 1 1 d GU B .
C65A C 0.09603(12) -0.26680(15) 0.43839(16) 0.094(3) Uani 1 1 d GU B .
H65A H 0.1148 -0.2644 0.4647 0.113 Uiso 1 1 calc R . .
C66A C 0.08042(15) -0.23963(10) 0.4133(2) 0.103(4) Uani 1 1 d GU B .
H66A H 0.0889 -0.2193 0.4229 0.123 Uiso 1 1 calc R . .
C67A C 0.27432(15) -0.08385(14) 0.6262(2) 0.080(3) Uani 1 1 d GU . .
C68A C 0.26113(11) -0.10313(14) 0.5871(2) 0.109(4) Uani 1 1 d GU A .
H68A H 0.2386 -0.1097 0.5777 0.130 Uiso 1 1 calc R . .
C69A C 0.28214(15) -0.11249(12) 0.56210(17) 0.101(3) Uani 1 1 d GU A .
H69A H 0.2734 -0.1252 0.5363 0.121 Uiso 1 1 calc R . .
C70A C 0.31634(14) -0.10257(13) 0.57626(19) 0.073(3) Uani 1 1 d GU A .
C71A C 0.32953(10) -0.08329(13) 0.6154(2) 0.093(3) Uani 1 1 d GU A .
H71A H 0.3521 -0.0767 0.6247 0.112 Uiso 1 1 calc R . .
C72A C 0.30851(16) -0.07393(12) 0.64033(16) 0.089(3) Uani 1 1 d GU A .
H72A H 0.3172 -0.0612 0.6661 0.107 Uiso 1 1 calc R . .
C73A C 0.2514(2) -0.2005(3) 0.9521(4) 0.074(3) Uani 1 1 d U . .
C74A C 0.3499(3) 0.0759(3) 0.9521(4) 0.076(3) Uani 1 1 d U . .
C75A C 0.3362(3) -0.1125(2) 0.5469(4) 0.071(3) Uani 1 1 d U . .
C76A C 0.0007(3) -0.0492(3) 0.4526(4) 0.074(3) Uani 1 1 d U . .
C77A C 0.4124(3) 0.1385(2) 0.9509(4) 0.075(3) Uani 1 1 d U . .
C78A C 0.0612(3) -0.0146(2) 0.5490(4) 0.074(3) Uani 1 1 d U . .
C79A C 0.6890(3) 0.2368(3) 0.9507(4) 0.079(3) Uani 1 1 d U . .
C80A C 0.0998(3) -0.3260(2) 0.4524(4) 0.076(3) Uani 1 1 d U . .
O1A O 0.36695(14) -0.09970(12) 0.5608(2) 0.093(2) Uani 1 1 d U . .
O2A O 0.32555(16) -0.13074(15) 0.5156(3) 0.105(3) Uani 1 1 d U . .
O3A O 0.42452(14) 0.12050(14) 0.9842(2) 0.095(2) Uani 1 1 d U C .
O4A O 0.38241(14) 0.15062(13) 0.9383(2) 0.092(2) Uani 1 1 d U C .
O5A O 0.33381(14) 0.10235(13) 0.9378(2) 0.0890(19) Uani 1 1 d U A .
O6A O 0.37634(15) 0.07208(12) 0.9837(2) 0.093(2) Uani 1 1 d U A .
O7A O 0.08405(14) -0.35246(12) 0.43794(19) 0.089(2) Uani 1 1 d U . .
O8A O 0.12548(16) -0.32172(14) 0.4843(2) 0.098(2) Uani 1 1 d U . .
O9A O -0.00940(17) -0.05349(13) 0.4840(3) 0.100(2) Uani 1 1 d U B .
O10A O 0.01001(15) -0.02296(12) 0.4383(2) 0.091(2) Uani 1 1 d U . .
O11A O 0.26021(14) -0.22719(13) 0.9390(2) 0.088(2) Uani 1 1 d U A .
O12A O 0.24124(16) -0.19674(13) 0.9842(2) 0.100(2) Uani 1 1 d U . .
O13A O 0.03729(14) -0.02537(13) 0.5608(2) 0.092(2) Uani 1 1 d U A .
O14A O 0.05670(14) 0.00426(14) 0.5160(2) 0.097(2) Uani 1 1 d U . .
O15A O 0.69287(14) 0.25547(15) 0.9843(2) 0.095(2) Uani 1 1 d U . .
O16A O 0.71243(13) 0.22457(13) 0.9388(2) 0.091(2) Uani 1 1 d U . .
O101 O 0.30821(14) 0.17368(13) 0.9281(2) 0.150(3) Uani 1 1 d U . .
O102 O 0.44233(15) 0.07478(15) 1.0692(2) 0.148(2) Uani 1 1 d U . .
O103 O 0.28009(16) -0.29869(13) 0.9295(2) 0.140(2) Uani 1 1 d U . .
O104 O -0.03303(16) -0.05082(15) 0.5699(2) 0.159(3) Uani 1 1 d U . .
O17A O 0.2970(2) -0.0835(2) 0.7264(4) 0.073(4) Uiso 0.458(3) 1 d PDU A 1
C81A C 0.2979(5) -0.1185(4) 0.7333(7) 0.106(8) Uiso 0.458(3) 1 d PDU A 1
C82A C 0.3338(6) -0.1239(6) 0.7713(9) 0.223(13) Uiso 0.458(3) 1 d PDU A 1
O18A O 0.2771(3) -0.0112(2) 0.7735(4) 0.068(4) Uiso 0.458(3) 1 d PDU A 1
C83A C 0.3122(4) -0.0111(5) 0.7735(8) 0.112(9) Uiso 0.458(3) 1 d PDU A 1
C84A C 0.3110(8) 0.0205(6) 0.7433(12) 0.296(17) Uiso 0.458(3) 1 d PDU A 1
O17B O 0.1915(2) -0.0424(2) 0.7252(3) 0.098(4) Uiso 0.542(3) 1 d PDU A 2
C81B C 0.1907(6) -0.0068(4) 0.7255(9) 0.176(11) Uiso 0.542(3) 1 d PDU A 2
C82B C 0.1661(7) -0.0010(6) 0.7551(10) 0.308(15) Uiso 0.542(3) 1 d PDU A 2
O18B O 0.2354(3) -0.1156(2) 0.7740(4) 0.109(4) Uiso 0.542(3) 1 d PDU A 2
C83B C 0.1976(4) -0.1137(4) 0.7658(7) 0.136(8) Uiso 0.542(3) 1 d PDU A 2
C84B C 0.1802(6) -0.1444(6) 0.7364(10) 0.295(15) Uiso 0.542(3) 1 d PDU A 2
O20A O -0.0181(2) -0.1357(2) 0.2764(4) 0.150(4) Uiso 0.675(4) 1 d PDU B 1
C87A C -0.0541(4) -0.1359(4) 0.2765(7) 0.198(9) Uiso 0.675(4) 1 d PDU B 1
C88A C -0.0698(5) -0.1039(5) 0.2459(8) 0.310(13) Uiso 0.675(4) 1 d PDU B 1
O20B O 0.0304(3) -0.2402(2) 0.2763(4) 0.028(4) Uiso 0.325(4) 1 d PDU B 2
C87B C 0.0633(5) -0.2385(5) 0.2700(8) 0.062(9) Uiso 0.325(4) 1 d PDU B 2
C88B C 0.0652(7) -0.2671(6) 0.2385(10) 0.150(13) Uiso 0.325(4) 1 d PDU B 2
O19A O 0.5587(2) 0.2124(3) 0.7748(4) 0.087(4) Uiso 0.490(5) 1 d PDU C 1
C85A C 0.5539(5) 0.2475(4) 0.7691(8) 0.138(10) Uiso 0.490(5) 1 d PDU C 1
C86A C 0.5764(7) 0.2585(6) 0.7401(10) 0.256(14) Uiso 0.490(5) 1 d PDU C 1
O19B O 0.4554(2) 0.1625(2) 0.7749(3) 0.084(4) Uiso 0.510(5) 1 d PDU C 2
C85B C 0.4587(5) 0.1276(4) 0.7763(7) 0.131(9) Uiso 0.510(5) 1 d PDU C 2
C86B C 0.4202(5) 0.1177(5) 0.7498(9) 0.233(13) Uiso 0.510(5) 1 d PDU C 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O16A Zn2 O15A 159.9(3) 3_445 5_657 ?
O16A Zn2 O12A 87.3(2) 3_445 7_547 ?
O15A Zn2 O12A 89.4(3) 5_657 7_547 ?
O16A Zn2 O103 99.8(3) 3_445 . ?
O15A Zn2 O103 100.3(3) 5_657 . ?
O12A Zn2 O103 100.0(2) 7_547 . ?
O16A Zn2 O11A 89.0(2) 3_445 . ?
O15A Zn2 O11A 87.0(2) 5_657 . ?
O12A Zn2 O11A 159.1(2) 7_547 . ?
O103 Zn2 O11A 100.9(2) . . ?
O16A Zn2 Zn2 80.23(18) 3_445 7_547 ?
O15A Zn2 Zn2 79.64(18) 5_657 7_547 ?
O12A Zn2 Zn2 79.66(19) 7_547 7_547 ?
O103 Zn2 Zn2 179.62(18) . 7_547 ?
O11A Zn2 Zn2 79.48(17) . 7_547 ?
O6A Zn1 O3A 89.6(3) . . ?
O6A Zn1 O7A 159.8(2) . 4_556 ?
O3A Zn1 O7A 87.1(2) . 4_556 ?
O6A Zn1 O1A 87.4(2) . 6_556 ?
O3A Zn1 O1A 158.7(2) . 6_556 ?
O7A Zn1 O1A 88.5(2) 4_556 6_556 ?
O6A Zn1 O102 98.5(2) . . ?
O3A Zn1 O102 98.7(2) . . ?
O7A Zn1 O102 101.7(3) 4_556 . ?
O1A Zn1 O102 102.5(2) 6_556 . ?
O6A Zn1 Zn4 79.48(17) . . ?
O3A Zn1 Zn4 79.57(17) . . ?
O7A Zn1 Zn4 80.32(17) 4_556 . ?
O1A Zn1 Zn4 79.18(17) 6_556 . ?
O102 Zn1 Zn4 177.37(19) . . ?
O13A Zn3 O14A 158.4(3) . 5_556 ?
O13A Zn3 O9A 87.4(3) . . ?
O14A Zn3 O9A 89.8(3) 5_556 . ?
O13A Zn3 O10A 88.5(2) . 5_556 ?
O14A Zn3 O10A 86.8(2) 5_556 5_556 ?
O9A Zn3 O10A 160.0(2) . 5_556 ?
O13A Zn3 O104 101.7(2) . . ?
O14A Zn3 O104 99.8(3) 5_556 . ?
O9A Zn3 O104 97.9(3) . . ?
O10A Zn3 O104 102.2(3) 5_556 . ?
O13A Zn3 Zn3 79.60(18) . 5_556 ?
O14A Zn3 Zn3 78.87(19) 5_556 5_556 ?
O9A Zn3 Zn3 80.04(19) . 5_556 ?
O10A Zn3 Zn3 79.91(17) 5_556 5_556 ?
O104 Zn3 Zn3 177.5(2) . 5_556 ?
O2A Zn4 O8A 89.7(3) 6_556 4_556 ?
O2A Zn4 O4A 160.3(3) 6_556 . ?
O8A Zn4 O4A 86.5(2) 4_556 . ?
O2A Zn4 O5A 88.1(3) 6_556 . ?
O8A Zn4 O5A 159.7(2) 4_556 . ?
O4A Zn4 O5A 88.8(2) . . ?
O2A Zn4 O101 99.9(3) 6_556 . ?
O8A Zn4 O101 101.0(3) 4_556 . ?
O4A Zn4 O101 99.9(2) . . ?
O5A Zn4 O101 99.3(2) . . ?
O2A Zn4 Zn1 80.25(19) 6_556 . ?
O8A Zn4 Zn1 79.31(19) 4_556 . ?
O4A Zn4 Zn1 80.01(17) . . ?
O5A Zn4 Zn1 80.38(17) . . ?
O101 Zn4 Zn1 179.7(2) . . ?
C2A C1A C6A 120.0 . . ?
C2A C1A C7A 122.0(5) . . ?
C6A C1A C7A 117.8(5) . . ?
O18B C2A C1A 115.1(7) . . ?
O18B C2A C3A 124.9(7) . . ?
C1A C2A C3A 120.0 . . ?
C2A C3A C4A 120.0 . . ?
C2A C3A C13A 119.4(6) . . ?
C4A C3A C13A 120.6(6) . . ?
C5A C4A C3A 120.0 . . ?
C4A C5A C6A 120.0 . . ?
C4A C5A C19A 117.1(5) . . ?
C6A C5A C19A 122.9(5) . . ?
O18A C6A C5A 119.7(7) . . ?
O18A C6A C1A 119.9(7) . . ?
C5A C6A C1A 120.0 . . ?
C8A C7A C12A 120.0 . . ?
C8A C7A C1A 114.7(6) . . ?
C12A C7A C1A 125.3(6) . . ?
O17B C8A C7A 121.8(7) . . ?
O17B C8A C9A 118.0(7) . . ?
C7A C8A C9A 120.0 . . ?
C10A C9A C8A 120.0 . . ?
C10A C9A C25A 116.9(5) . . ?
C8A C9A C25A 123.1(5) . . ?
C11A C10A C9A 120.0 . . ?
C10A C11A C12A 120.0 . . ?
C10A C11A C67A 119.7(6) . . ?
C12A C11A C67A 120.3(6) . . ?
O17A C12A C11A 125.7(7) . . ?
O17A C12A C7A 114.3(7) . . ?
C11A C12A C7A 120.0 . . ?
C14A C13A C18A 120.0 . . ?
C14A C13A C3A 120.5(5) . . ?
C18A C13A C3A 119.5(5) . . ?
C15A C14A C13A 120.0 . . ?
C14A C15A C16A 120.0 . . ?
C17A C16A C15A 120.0 . . ?
C17A C16A C73A 121.8(7) . . ?
C15A C16A C73A 118.2(7) . . ?
C16A C17A C18A 120.0 . . ?
C17A C18A C13A 120.0 . . ?
C20A C19A C24A 120.0 . . ?
C20A C19A C5A 121.0(5) . . ?
C24A C19A C5A 119.0(5) . . ?
C19A C20A C21A 120.0 . . ?
C20A C21A C22A 120.0 . . ?
C23A C22A C21A 120.0 . . ?
C23A C22A C74A 122.9(6) . . ?
C21A C22A C74A 117.1(6) . . ?
C24A C23A C22A 120.0 . . ?
C23A C24A C19A 120.0 . . ?
C26A C25A C30A 120.0 . . ?
C26A C25A C9A 119.4(5) . . ?
C30A C25A C9A 120.6(5) . . ?
C25A C26A C27A 120.0 . . ?
C28A C27A C26A 120.0 . . ?
C27A C28A C29A 120.0 . . ?
C27A C28A C78A 121.3(7) . . ?
C29A C28A C78A 118.7(7) . . ?
C30A C29A C28A 120.0 . . ?
C29A C30A C25A 120.0 . . ?
C32A C31A C36A 120.0 . . ?
C32A C31A C31A 115.3(7) . 2_656 ?
C36A C31A C31A 124.7(7) . 2_656 ?
O19B C32A C31A 120.8(7) . . ?
O19B C32A C33A 119.0(7) . . ?
C31A C32A C33A 120.0 . . ?
C34A C33A C32A 120.0 . . ?
C34A C33A C37A 118.9(6) . . ?
C32A C33A C37A 120.6(6) . . ?
C35A C34A C33A 120.0 . . ?
C34A C35A C36A 120.0 . . ?
C34A C35A C43A 121.8(6) . . ?
C36A C35A C43A 117.9(6) . . ?
O19A C36A C35A 124.7(7) . . ?
O19A C36A C31A 115.3(7) . . ?
C35A C36A C31A 120.0 . . ?
C38A C37A C42A 120.0 . . ?
C38A C37A C33A 123.1(5) . . ?
C42A C37A C33A 116.9(5) . . ?
C37A C38A C39A 120.0 . . ?
C40A C39A C38A 120.0 . . ?
C39A C40A C41A 120.0 . . ?
C39A C40A C77A 121.0(6) . . ?
C41A C40A C77A 119.0(6) . . ?
C42A C41A C40A 120.0 . . ?
C41A C42A C37A 120.0 . . ?
C44A C43A C48A 120.0 . . ?
C44A C43A C35A 117.3(5) . . ?
C48A C43A C35A 122.7(5) . . ?
C43A C44A C45A 120.0 . . ?
C46A C45A C44A 120.0 . . ?
C45A C46A C47A 120.0 . . ?
C45A C46A C79A 119.1(7) . . ?
C47A C46A C79A 120.9(7) . . ?
C46A C47A C48A 120.0 . . ?
C47A C48A C43A 120.0 . . ?
C50A C49A C54A 120.0 . . ?
C50A C49A C49A 122.8(3) . 2 ?
C54A C49A C49A 117.0(4) . 2 ?
O20B C50A C49A 115.8(7) . . ?
O20B C50A C51A 124.2(7) . . ?
C49A C50A C51A 120.0 . . ?
C50A C51A C52A 120.0 . . ?
C50A C51A C61A 117.9(6) . . ?
C52A C51A C61A 121.9(5) . . ?
C51A C52A C53A 120.0 . . ?
C54A C53A C52A 120.0 . . ?
C54A C53A C55A 120.8(5) . . ?
C52A C53A C55A 118.9(5) . . ?
O20A C54A C53A 117.5(7) . . ?
O20A C54A C49A 122.4(7) . . ?
C53A C54A C49A 120.0 . . ?
C56A C55A C60A 120.0 . . ?
C56A C55A C53A 117.7(5) . . ?
C60A C55A C53A 122.3(5) . . ?
C57A C56A C55A 120.0 . . ?
C56A C57A C58A 120.0 . . ?
C59A C58A C57A 120.0 . . ?
C59A C58A C76A 121.6(7) . . ?
C57A C58A C76A 118.4(7) . . ?
C58A C59A C60A 120.0 . . ?
C59A C60A C55A 120.0 . . ?
C62A C61A C66A 120.0 . . ?
C62A C61A C51A 122.5(5) . . ?
C66A C61A C51A 117.5(5) . . ?
C61A C62A C63A 120.0 . . ?
C64A C63A C62A 120.0 . . ?
C65A C64A C63A 120.0 . . ?
C65A C64A C80A 118.4(6) . . ?
C63A C64A C80A 121.6(6) . . ?
C64A C65A C66A 120.0 . . ?
C65A C66A C61A 120.0 . . ?
C68A C67A C72A 120.0 . . ?
C68A C67A C11A 121.7(5) . . ?
C72A C67A C11A 118.3(5) . . ?
C69A C68A C67A 120.0 . . ?
C68A C69A C70A 120.0 . . ?
C71A C70A C69A 120.0 . . ?
C71A C70A C75A 123.7(6) . . ?
C69A C70A C75A 116.3(6) . . ?
C70A C71A C72A 120.0 . . ?
C71A C72A C67A 120.0 . . ?
O12A C73A O11A 126.0(11) . . ?
O12A C73A C16A 120.2(10) . . ?
O11A C73A C16A 113.8(10) . . ?
O6A C74A O5A 128.1(11) . . ?
O6A C74A C22A 120.7(10) . . ?
O5A C74A C22A 111.2(9) . . ?
O2A C75A O1A 125.4(11) . . ?
O2A C75A C70A 123.0(10) . . ?
O1A C75A C70A 111.5(9) . . ?
O9A C76A O10A 129.6(11) . . ?
O9A C76A C58A 118.9(10) . . ?
O10A C76A C58A 111.5(9) . . ?
O3A C77A O4A 125.3(11) . . ?
O3A C77A C40A 119.7(9) . . ?
O4A C77A C40A 115.0(9) . . ?
O14A C78A O13A 123.2(11) . . ?
O14A C78A C28A 119.8(10) . . ?
O13A C78A C28A 117.0(10) . . ?
O16A C79A O15A 126.3(11) . . ?
O16A C79A C46A 115.7(10) . . ?
O15A C79A C46A 118.0(10) . . ?
O8A C80A O7A 128.5(11) . . ?
O8A C80A C64A 118.6(10) . . ?
O7A C80A C64A 112.8(9) . . ?
C75A O1A Zn1 125.9(7) . 6 ?
C75A O2A Zn4 129.1(8) . 6 ?
C77A O3A Zn1 128.7(7) . . ?
C77A O4A Zn4 126.5(7) . . ?
C74A O5A Zn4 123.8(7) . . ?
C74A O6A Zn1 128.1(7) . . ?
C80A O7A Zn1 124.0(7) . 4_546 ?
C80A O8A Zn4 127.7(8) . 4_546 ?
C76A O9A Zn3 126.6(8) . . ?
C76A O10A Zn3 123.7(7) . 5_556 ?
C73A O11A Zn2 126.3(7) . . ?
C73A O12A Zn2 128.4(7) . 7_547 ?
C78A O13A Zn3 128.6(7) . . ?
C78A O14A Zn3 129.5(8) . 5_556 ?
C79A O15A Zn2 126.9(7) . 5_657 ?
C79A O16A Zn2 126.8(7) . 3 ?
C12A O17A C81A 111.2(10) . . ?
O17A C81A C82A 102.8(14) . . ?
C6A O18A C83A 112.4(10) . . ?
O18A C83A C84A 99.6(15) . . ?
C8A O17B C81B 112.5(10) . . ?
O17B C81B C82B 100.3(15) . . ?
C2A O18B C83B 110.6(10) . . ?
O18B C83B C84B 107.5(14) . . ?
C54A O20A C87A 113.6(9) . . ?
O20A C87A C88A 101.5(12) . . ?
C50A O20B C87B 111.5(10) . . ?
O20B C87B C88B 107.0(13) . . ?
C36A O19A C85A 110.4(10) . . ?
O19A C85A C86A 106.0(15) . . ?
C32A O19B C85B 109.7(10) . . ?
O19B C85B C86B 100.0(14) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn2 O16A 2.009(5) 3_445 ?
Zn2 O15A 2.022(6) 5_657 ?
Zn2 O12A 2.022(6) 7_547 ?
Zn2 O103 2.038(6) . ?
Zn2 O11A 2.039(5) . ?
Zn2 Zn2 2.9685(19) 7_547 ?
Zn1 O6A 2.017(6) . ?
Zn1 O3A 2.032(6) . ?
Zn1 O7A 2.039(5) 4_556 ?
Zn1 O1A 2.050(5) 6_556 ?
Zn1 O102 2.111(6) . ?
Zn1 Zn4 2.9687(10) . ?
Zn3 O13A 2.011(5) . ?
Zn3 O14A 2.016(6) 5_556 ?
Zn3 O9A 2.028(6) . ?
Zn3 O10A 2.049(5) 5_556 ?
Zn3 O104 2.149(6) . ?
Zn3 Zn3 2.9668(19) 5_556 ?
Zn4 O2A 2.014(6) 6_556 ?
Zn4 O8A 2.031(6) 4_556 ?
Zn4 O4A 2.045(5) . ?
Zn4 O5A 2.045(5) . ?
Zn4 O101 2.086(6) . ?
C1A C2A 1.4100 . ?
C1A C6A 1.4100 . ?
C1A C7A 1.428(8) . ?
C2A O18B 1.332(9) . ?
C2A C3A 1.4100 . ?
C3A C4A 1.4100 . ?
C3A C13A 1.444(5) . ?
C4A C5A 1.4100 . ?
C5A C6A 1.4100 . ?
C5A C19A 1.491(5) . ?
C6A O18A 1.349(9) . ?
C7A C8A 1.4100 . ?
C7A C12A 1.4100 . ?
C8A O17B 1.344(9) . ?
C8A C9A 1.4100 . ?
C9A C10A 1.4100 . ?
C9A C25A 1.511(6) . ?
C10A C11A 1.4100 . ?
C11A C12A 1.4100 . ?
C11A C67A 1.468(5) . ?
C12A O17A 1.348(9) . ?
C13A C14A 1.4100 . ?
C13A C18A 1.4100 . ?
C14A C15A 1.4100 . ?
C15A C16A 1.4100 . ?
C16A C17A 1.4100 . ?
C16A C73A 1.512(10) . ?
C17A C18A 1.4100 . ?
C19A C20A 1.4100 . ?
C19A C24A 1.4100 . ?
C20A C21A 1.4100 . ?
C21A C22A 1.4100 . ?
C22A C23A 1.4100 . ?
C22A C74A 1.546(10) . ?
C23A C24A 1.4100 . ?
C25A C26A 1.4100 . ?
C25A C30A 1.4100 . ?
C26A C27A 1.4100 . ?
C27A C28A 1.4100 . ?
C28A C29A 1.4100 . ?
C28A C78A 1.483(11) . ?
C29A C30A 1.4100 . ?
C31A C32A 1.4100 . ?
C31A C36A 1.4100 . ?
C31A C31A 1.521(10) 2_656 ?
C32A O19B 1.397(9) . ?
C32A C33A 1.4100 . ?
C33A C34A 1.4100 . ?
C33A C37A 1.486(6) . ?
C34A C35A 1.4100 . ?
C35A C36A 1.4100 . ?
C35A C43A 1.434(6) . ?
C36A O19A 1.383(9) . ?
C37A C38A 1.4100 . ?
C37A C42A 1.4100 . ?
C38A C39A 1.4100 . ?
C39A C40A 1.4100 . ?
C40A C41A 1.4100 . ?
C40A C77A 1.491(10) . ?
C41A C42A 1.4100 . ?
C43A C44A 1.4100 . ?
C43A C48A 1.4100 . ?
C44A C45A 1.4100 . ?
C45A C46A 1.4100 . ?
C46A C47A 1.4100 . ?
C46A C79A 1.506(11) . ?
C47A C48A 1.4100 . ?
C49A C50A 1.4100 . ?
C49A C54A 1.4100 . ?
C49A C49A 1.561(9) 2 ?
C50A O20B 1.368(9) . ?
C50A C51A 1.4100 . ?
C51A C52A 1.4100 . ?
C51A C61A 1.440(5) . ?
C52A C53A 1.4100 . ?
C53A C54A 1.4100 . ?
C53A C55A 1.515(5) . ?
C54A O20A 1.405(9) . ?
C55A C56A 1.4100 . ?
C55A C60A 1.4100 . ?
C56A C57A 1.4100 . ?
C57A C58A 1.4100 . ?
C58A C59A 1.4100 . ?
C58A C76A 1.497(10) . ?
C59A C60A 1.4100 . ?
C61A C62A 1.4100 . ?
C61A C66A 1.4100 . ?
C62A C63A 1.4100 . ?
C63A C64A 1.4100 . ?
C64A C65A 1.4100 . ?
C64A C80A 1.509(10) . ?
C65A C66A 1.4100 . ?
C67A C68A 1.4100 . ?
C67A C72A 1.4100 . ?
C68A C69A 1.4100 . ?
C69A C70A 1.4100 . ?
C70A C71A 1.4100 . ?
C70A C75A 1.487(10) . ?
C71A C72A 1.4100 . ?
C73A O12A 1.221(10) . ?
C73A O11A 1.285(9) . ?
C74A O6A 1.218(10) . ?
C74A O5A 1.295(9) . ?
C75A O2A 1.200(10) . ?
C75A O1A 1.323(10) . ?
C76A O9A 1.201(10) . ?
C76A O10A 1.294(10) . ?
C77A O3A 1.244(10) . ?
C77A O4A 1.286(9) . ?
C78A O14A 1.257(10) . ?
C78A O13A 1.261(10) . ?
C79A O16A 1.269(10) . ?
C79A O15A 1.270(10) . ?
C80A O8A 1.206(10) . ?
C80A O7A 1.292(10) . ?
O1A Zn1 2.050(5) 6 ?
O2A Zn4 2.014(6) 6 ?
O7A Zn1 2.039(5) 4_546 ?
O8A Zn4 2.031(6) 4_546 ?
O10A Zn3 2.049(5) 5_556 ?
O12A Zn2 2.022(6) 7_547 ?
O14A Zn3 2.016(6) 5_556 ?
O15A Zn2 2.022(6) 5_657 ?
O16A Zn2 2.009(5) 3 ?
O17A C81A 1.477(13) . ?
C81A C82A 1.587(16) . ?
O18A C83A 1.469(13) . ?
C83A C84A 1.614(17) . ?
O17B C81B 1.486(13) . ?
C81B C82B 1.612(17) . ?
O18B C83B 1.516(13) . ?
C83B C84B 1.604(16) . ?
O20A C87A 1.509(12) . ?
C87A C88A 1.644(15) . ?
O20B C87B 1.455(14) . ?
C87B C88B 1.567(16) . ?
O19A C85A 1.482(14) . ?
C85A C86A 1.575(16) . ?
O19B C85B 1.466(13) . ?
C85B C86B 1.595(16) . ?
