#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/34/4123453.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_4123453
loop_
_publ_author_name
'Zhang, Yue-Biao'
'Furukawa, Hiroyasu'
'Ko, Nakeun'
'Nie, Weixuan'
'Park, Hye Jeong'
'Okajima, Satoshi'
'Cordova, Kyle E.'
'Deng, Hexiang'
'Kim, Jaheon'
'Yaghi, Omar M.'
_publ_section_title
;
 Introduction of functionality, selection of topology, and enhancement of
 gas adsorption in multivariate metal-organic framework-177.
;
_journal_issue                   7
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2641
_journal_page_last               2650
_journal_paper_doi               10.1021/ja512311a
_journal_volume                  137
_journal_year                    2015
_chemical_formula_moiety         'C115.50 H67.50 O33.50 Zn8'
_chemical_formula_sum            'C115.5 H67.5 O33.5 Zn8'
_chemical_formula_weight         2514.16
_chemical_name_common            MOF-177-D
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           163
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2c'
_symmetry_space_group_name_H-M   'P -3 1 c'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            4
_cell_length_a                   37.1510(3)
_cell_length_b                   37.1510(3)
_cell_length_c                   30.0420(7)
_cell_measurement_reflns_used    9953
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      36.44
_cell_measurement_theta_min      2.75
_cell_volume                     35908.8(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.2282
_diffrn_reflns_av_sigmaI/netI    0.1038
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            97082
_diffrn_reflns_theta_full        37.87
_diffrn_reflns_theta_max         37.87
_diffrn_reflns_theta_min         1.37
_exptl_absorpt_coefficient_mu    0.790
_exptl_absorpt_correction_T_max  0.8774
_exptl_absorpt_correction_T_min  0.8392
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.465
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5074
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.511
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     539
_refine_ls_number_reflns         6337
_refine_ls_number_restraints     872
_refine_ls_restrained_S_all      0.954
_refine_ls_R_factor_all          0.1315
_refine_ls_R_factor_gt           0.0970
_refine_ls_shift/su_max          3.166
_refine_ls_shift/su_mean         0.023
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1997P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2702
_refine_ls_wR_factor_ref         0.2944
_reflns_number_gt                3672
_reflns_number_total             6337
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja512311a_si_003.cif
_cod_data_source_block           MOF-177-D
_cod_depositor_comments
;
The following automatic conversions were performed:
'__cell_measurement_reflns_used' tag replaced with
'_cell_measurement_reflns_used'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

 Adding full bibliography for 4123443--4123455.cif.
;
_cod_original_formula_sum        'C115.50 H67.50 O33.50 Zn8'
_cod_database_code               4123453
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, 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
C1 C 0.1335(4) 0.3459(3) 0.3575(4) 0.146(6) Uani 1 1 d DU . .
C2 C 0.1241(3) 0.3539(3) 0.4030(2) 0.122(4) Uani 1 1 d GDU A .
C3 C 0.1044(3) 0.3230(2) 0.4349(3) 0.138(3) Uani 0.774(6) 1 d PGDU A 1
C4 C 0.0990(3) 0.3333(3) 0.4779(3) 0.138(3) Uani 0.774(6) 1 d PGU A 1
H4 H 0.0859 0.3125 0.4992 0.165 Uiso 0.774(6) 1 calc PR A 1
C5 C 0.1133(3) 0.3745(3) 0.4890(2) 0.131(4) Uani 1 1 d GDU . .
C6 C 0.1330(3) 0.4055(2) 0.4572(3) 0.138(3) Uani 0.774(6) 1 d PGU A 1
H6 H 0.1425 0.4331 0.4647 0.165 Uiso 0.774(6) 1 calc PR A 1
C7 C 0.1384(3) 0.3952(3) 0.4142(3) 0.138(3) Uani 0.774(6) 1 d PGU A 1
H7 H 0.1515 0.4159 0.3929 0.165 Uiso 0.774(6) 1 calc PR A 1
C3A C 0.1573(5) 0.3715(12) 0.4325(6) 0.138(3) Uani 0.226(6) 1 d PD A 2
H3A H 0.1833 0.3762 0.4235 0.165 Uiso 0.226(6) 1 calc PR A 2
C4A C 0.1519(5) 0.3820(12) 0.4752(7) 0.138(3) Uani 0.226(6) 1 d PD A 2
H4A H 0.1744 0.3941 0.4946 0.165 Uiso 0.226(6) 1 calc PR A 2
C6A C 0.0794(5) 0.3535(10) 0.4610(6) 0.138(3) Uani 0.226(6) 1 d PD A 2
H6A H 0.0528 0.3457 0.4713 0.165 Uiso 0.226(6) 1 calc PR A 2
C7A C 0.0850(5) 0.3442(9) 0.4177(6) 0.138(3) Uani 0.226(6) 1 d PDU A 2
C13 C 0.1383(2) 0.4234(2) 0.5544(2) 0.137(5) Uani 1 1 d GU . .
H13 H 0.1616 0.4417 0.5380 0.164 Uiso 1 1 calc R A .
C8 C 0.1083(2) 0.3863(2) 0.53539(18) 0.123(4) Uani 1 1 d GDU A .
C9 C 0.0734(2) 0.35908(19) 0.5598(2) 0.138(5) Uani 1 1 d GU A .
H9 H 0.0533 0.3342 0.5471 0.166 Uiso 1 1 calc R . .
C10 C 0.0685(2) 0.3689(2) 0.6032(2) 0.139(5) Uani 1 1 d GDU A .
C11 C 0.0985(2) 0.4061(2) 0.62214(18) 0.132(4) Uani 1 1 d GU A .
H11 H 0.0952 0.4127 0.6512 0.158 Uiso 1 1 calc R . .
C12 C 0.1334(2) 0.43332(19) 0.5977(2) 0.134(4) Uani 1 1 d GDU A .
C14 C 0.1659(3) 0.4727(2) 0.6193(3) 0.133(4) Uani 1 1 d GDU . .
C19 C 0.1545(2) 0.4929(3) 0.6504(3) 0.135(4) Uani 0.654(6) 1 d PGU A 1
H19 H 0.1266 0.4821 0.6577 0.162 Uiso 0.654(6) 1 calc PR A 1
C18 C 0.1847(3) 0.5291(3) 0.6706(3) 0.135(4) Uani 0.654(6) 1 d PGU A 1
H18 H 0.1771 0.5426 0.6914 0.162 Uiso 0.654(6) 1 calc PR A 1
C17 C 0.2263(3) 0.5452(2) 0.6596(3) 0.133(4) Uani 1 1 d GDU A .
C16 C 0.2377(2) 0.5250(3) 0.6286(4) 0.135(4) Uani 0.654(6) 1 d PGDU A 1
C15 C 0.2075(3) 0.4888(3) 0.6084(3) 0.135(4) Uani 0.654(6) 1 d PGU A 1
H15 H 0.2151 0.4753 0.5876 0.162 Uiso 0.654(6) 1 calc PR A 1
C15A C 0.1872(6) 0.5094(5) 0.5953(5) 0.135(4) Uani 0.346(6) 1 d PD A 2
H15A H 0.1814 0.5093 0.5652 0.162 Uiso 0.346(6) 1 calc PR A 2
C16A C 0.2165(6) 0.5458(5) 0.6148(5) 0.135(4) Uani 0.346(6) 1 d PDU A 2
C18A C 0.2028(7) 0.5099(5) 0.6838(5) 0.135(4) Uani 0.346(6) 1 d PD A 2
H18A H 0.2068 0.5105 0.7144 0.162 Uiso 0.346(6) 1 calc PR A 2
C19A C 0.1733(7) 0.4736(5) 0.6642(5) 0.135(4) Uani 0.346(6) 1 d PD A 2
H19A H 0.1584 0.4498 0.6812 0.162 Uiso 0.346(6) 1 calc PR A 2
C20 C 0.2596(4) 0.5821(4) 0.6831(4) 0.163(6) Uani 1 1 d DU . .
C21 C 0.0294(3) 0.3400(3) 0.6288(4) 0.151(5) Uani 1 1 d GDU . .
C26 C -0.0082(4) 0.3149(4) 0.6074(3) 0.160(5) Uani 0.539(6) 1 d PGU A 1
H26 H -0.0101 0.3166 0.5767 0.192 Uiso 0.539(6) 1 calc PR A 1
C25 C -0.0428(3) 0.2871(4) 0.6318(4) 0.176(10) Uani 0.539(6) 1 d PGU A 1
H25 H -0.0679 0.2703 0.6174 0.211 Uiso 0.539(6) 1 calc PR A 1
C24 C -0.0399(3) 0.2845(3) 0.6777(4) 0.149(5) Uani 1 1 d GDU A .
C23 C -0.0023(4) 0.3097(4) 0.6991(2) 0.160(5) Uani 0.539(6) 1 d PGDU A 1
C22 C 0.0323(3) 0.3374(4) 0.6747(4) 0.160(5) Uani 0.539(6) 1 d PGU A 1
H22 H 0.0574 0.3542 0.6891 0.192 Uiso 0.539(6) 1 calc PR A 1
C22A C 0.0091(6) 0.3536(4) 0.6560(7) 0.160(5) Uani 0.461(6) 1 d PD A 2
H22A H 0.0203 0.3820 0.6603 0.192 Uiso 0.461(6) 1 calc PR A 2
C23A C -0.0269(6) 0.3265(5) 0.6770(7) 0.160(5) Uani 0.461(6) 1 d PDU A 2
C25A C -0.0239(5) 0.2705(4) 0.6448(6) 0.160(5) Uani 0.461(6) 1 d PD A 2
H25A H -0.0373 0.2424 0.6376 0.192 Uiso 0.461(6) 1 calc PR A 2
C26A C 0.0116(5) 0.2977(5) 0.6229(5) 0.160(5) Uani 0.461(6) 1 d PD A 2
H26A H 0.0240 0.2875 0.6035 0.192 Uiso 0.461(6) 1 calc PR A 2
C27 C -0.0743(4) 0.2493(4) 0.7041(5) 0.174(6) Uani 1 1 d DU . .
C28 C 0.1117(3) 0.2235(6) 0.2500 0.189(11) Uani 1 2 d SDU . .
C29 C 0.08837(19) 0.1767(4) 0.2500 0.169(7) Uani 1 2 d SDU . .
C35 C 0.2230(3) 0.4459(6) 0.2500 0.119(6) Uani 1 2 d SD . .
C36 C 0.2460(2) 0.4921(4) 0.2500 0.138(6) Uani 1 2 d SDU . .
O1 O 0.16622(10) 0.3324(2) 0.2500 0.057(2) Uani 1 2 d S . .
O4A O 0.1721(5) 0.3635(6) 0.3465(5) 0.129(3) Uani 0.3808(18) 1 d PD B 2
O3A O 0.1080(6) 0.3153(6) 0.3363(4) 0.129(3) Uani 0.3808(18) 1 d PD B 2
O6A O 0.2943(4) 0.5808(4) 0.6937(5) 0.129(3) Uani 0.50 1 d PD . 2
O5A O 0.2444(4) 0.6010(4) 0.7028(6) 0.129(3) Uani 0.50 1 d PD . 2
O8A O -0.0941(3) 0.2615(4) 0.7280(4) 0.128(3) Uani 0.6192(18) 1 d PD . 1
O7A O -0.0973(4) 0.2152(3) 0.6813(4) 0.128(3) Uani 0.6192(18) 1 d PD . 1
O9A O 0.0956(9) 0.2451(9) 0.2683(12) 0.187(7) Uani 0.3808(18) 1 d PU B 2
Zn1 Zn 0.15904(8) 0.29613(7) 0.30145(7) 0.1166(11) Uani 0.6192(18) 1 d PD B 1
Zn1A Zn 0.20617(10) 0.37023(10) 0.29495(12) 0.1033(17) Uani 0.3808(18) 1 d PD .
2
Zn2A Zn 0.11257(10) 0.30017(10) 0.27631(10) 0.0898(16) Uani 0.3808(18) 1 d PD .
2
C31 C 0.0778(5) 0.1109(4) 0.2203(6) 0.187(5) Uani 0.473(8) 1 d PDU C 1
H31 H 0.0854 0.0964 0.2007 0.224 Uiso 0.473(8) 1 calc PR C 1
C31A C 0.0313(5) 0.1110(4) 0.2230(6) 0.187(5) Uani 0.527(8) 1 d PD C 2
H31A H 0.0085 0.0966 0.2043 0.224 Uiso 0.527(8) 1 calc PR C 2
C32 C 0.04453(19) 0.0891(4) 0.2500 0.183(8) Uani 1 2 d SDU . .
C33 C 0.02126(14) 0.0425(3) 0.2500 0.197(11) Uani 1 2 d SD . .
C34 C -0.02129(14) 0.02129(14) 0.2500 0.206(11) Uani 1 2 d SD . .
H34 H -0.0357 0.0357 0.2500 0.247 Uiso 1 2 calc SR C .
O2 O 0.3333 0.6667 0.7500 0.053(4) Uani 1 6 d S . .
Zn3 Zn 0.3333 0.6667 0.68966(13) 0.0696(14) Uani 0.50 3 d SPD . .
Zn4 Zn 0.27990(7) 0.62317(7) 0.77673(8) 0.0867(10) Uani 0.50 1 d PD . .
C39 C 0.28901(19) 0.5780(4) 0.2500 0.146(7) Uani 1 2 d SDU . .
C40 C 0.31177(15) 0.6235(3) 0.2500 0.119(6) Uani 1 2 d SD . .
C41 C 0.2902(3) 0.64508(15) 0.2500 0.136(7) Uani 1 2 d SD . .
H41 H 0.2613 0.6306 0.2500 0.163 Uiso 1 2 calc SR D .
O3 O 0.1422(4) 0.3167(4) 0.3525(3) 0.129(3) Uani 0.6192(18) 1 d PD B 1
O6 O 0.2534(4) 0.5899(5) 0.7242(4) 0.129(3) Uani 0.50 1 d PD . 1
O10 O 0.1843(5) 0.4253(4) 0.2529(6) 0.116(5) Uani 0.6192(18) 1 d P B 1
O4 O 0.1293(4) 0.3651(4) 0.3246(3) 0.129(3) Uani 0.6192(18) 1 d PD B 1
O5 O 0.2883(4) 0.6167(4) 0.6648(5) 0.129(3) Uani 0.50 1 d PD . 1
O9 O 0.1233(5) 0.2394(5) 0.2880(7) 0.187(7) Uani 0.6192(18) 1 d PU B 1
Zn2 Zn 0.14170(6) 0.36583(6) 0.26325(6) 0.0864(10) Uani 0.6192(18) 1 d PD . 1
O7 O -0.0702(5) 0.2324(5) 0.7420(6) 0.128(3) Uani 0.3808(18) 1 d PD . 2
O8 O -0.1072(4) 0.2465(6) 0.6904(7) 0.128(3) Uani 0.3808(18) 1 d PD . 2
C30A C 0.0522(5) 0.1545(4) 0.2241(7) 0.187(5) Uani 0.527(8) 1 d PDU C 2
C30 C 0.0998(5) 0.1547(4) 0.2202(6) 0.187(5) Uani 0.473(8) 1 d PDU C 1
C38 C 0.3032(5) 0.5567(4) 0.2244(7) 0.155(5) Uani 0.427(8) 1 d PDU D 1
H38 H 0.3270 0.5713 0.2071 0.185 Uiso 0.427(8) 1 calc PR D 1
C37 C 0.2818(5) 0.5135(4) 0.2244(7) 0.155(5) Uani 0.427(8) 1 d PDU D 1
C38A C 0.2514(4) 0.5567(4) 0.2287(6) 0.155(5) Uani 0.573(8) 1 d PD D 2
H38A H 0.2405 0.5711 0.2139 0.185 Uiso 0.573(8) 1 calc PR D 2
C37A C 0.2298(4) 0.5140(4) 0.2291(6) 0.155(5) Uani 0.573(8) 1 d PDU D 2
O10A O 0.2323(9) 0.4294(7) 0.2785(9) 0.116(5) Uani 0.3808(18) 1 d P B 2
O100 O 0.0896(5) 0.2822(5) 0.4225(4) 0.109(5) Uani 0.387(3) 1 d PDU A 1
O102 O 0.2798(5) 0.5360(6) 0.6175(6) 0.124(5) Uani 0.327(3) 1 d PDU A 1
O104 O 0.0050(7) 0.3052(7) 0.7459(7) 0.143(6) Uani 0.269(3) 1 d PDU A 1
C100 C 0.0702(8) 0.2491(7) 0.4565(7) 0.120(6) Uani 0.387(3) 1 d PU A 1
H10A H 0.0636 0.2229 0.4436 0.180 Uiso 0.387(3) 1 calc PR A 1
H10B H 0.0452 0.2477 0.4673 0.180 Uiso 0.387(3) 1 calc PR A 1
H10C H 0.0892 0.2553 0.4808 0.180 Uiso 0.387(3) 1 calc PR A 1
O107 O 0.1889(8) 0.4944(7) 0.2033(10) 0.163(6) Uani 0.287(4) 1 d PU D 2
O103 O 0.2363(10) 0.5851(8) 0.5892(10) 0.124(5) Uani 0.173(3) 1 d PDU A 2
C104 C 0.0442(11) 0.3316(11) 0.7695(11) 0.142(8) Uani 0.269(3) 1 d PU A 1
H10D H 0.0631 0.3533 0.7500 0.213 Uiso 0.269(3) 1 calc PR A 1
H10E H 0.0561 0.3151 0.7787 0.213 Uiso 0.269(3) 1 calc PR A 1
H10F H 0.0389 0.3436 0.7951 0.213 Uiso 0.269(3) 1 calc PR A 1
C107 C 0.1646(12) 0.5170(13) 0.1829(15) 0.187(10) Uani 0.287(4) 1 d PU D 2
H10G H 0.1404 0.4970 0.1670 0.280 Uiso 0.287(4) 1 calc PR D 2
H10H H 0.1827 0.5388 0.1631 0.280 Uiso 0.287(4) 1 calc PR D 2
H10I H 0.1563 0.5285 0.2068 0.280 Uiso 0.287(4) 1 calc PR D 2
C102 C 0.2915(9) 0.5170(9) 0.5837(11) 0.139(7) Uani 0.327(3) 1 d PU A 1
H10J H 0.2864 0.5249 0.5550 0.209 Uiso 0.327(3) 1 calc PR A 1
H10K H 0.2754 0.4873 0.5867 0.209 Uiso 0.327(3) 1 calc PR A 1
H10L H 0.3205 0.5258 0.5866 0.209 Uiso 0.327(3) 1 calc PR A 1
C103 C 0.2059(16) 0.5843(17) 0.5437(18) 0.139(7) Uani 0.173(3) 1 d PU A 2
H10M H 0.2172 0.5803 0.5166 0.209 Uiso 0.173(3) 1 calc PR A 2
H10N H 0.2062 0.6103 0.5422 0.209 Uiso 0.173(3) 1 calc PR A 2
H10O H 0.1779 0.5620 0.5474 0.209 Uiso 0.173(3) 1 calc PR A 2
C106 C 0.3323(13) 0.5093(16) 0.1579(16) 0.187(10) Uani 0.213(4) 1 d PDU D 1
H10P H 0.3566 0.5155 0.1750 0.280 Uiso 0.213(4) 1 calc PR D 1
H10Q H 0.3365 0.5340 0.1431 0.280 Uiso 0.213(4) 1 calc PR D 1
H10R H 0.3275 0.4884 0.1361 0.280 Uiso 0.213(4) 1 calc PR D 1
O105 O -0.0445(8) 0.3394(8) 0.7112(9) 0.143(6) Uani 0.231(3) 1 d PDU A 2
C101 C 0.007(3) 0.320(2) 0.405(2) 0.120(6) Uani 0.113(3) 1 d PU A 2
H10S H -0.0146 0.3016 0.3848 0.180 Uiso 0.113(3) 1 calc PR A 2
H10T H 0.0109 0.3474 0.4025 0.180 Uiso 0.113(3) 1 calc PR A 2
H10U H -0.0008 0.3100 0.4349 0.180 Uiso 0.113(3) 1 calc PR A 2
O106 O 0.2955(10) 0.4935(9) 0.1881(10) 0.163(6) Uani 0.213(4) 1 d PDU D 1
O101 O 0.0502(11) 0.3209(14) 0.3923(13) 0.109(5) Uani 0.113(3) 1 d PDU A 2
C105 C -0.0297(13) 0.3883(12) 0.7079(13) 0.142(8) Uani 0.231(3) 1 d PU A 2
H10V H -0.0310 0.3954 0.6774 0.213 Uiso 0.231(3) 1 calc PR A 2
H10W H -0.0017 0.4044 0.7186 0.213 Uiso 0.231(3) 1 calc PR A 2
H10X H -0.0477 0.3940 0.7256 0.213 Uiso 0.231(3) 1 calc PR A 2
O108 O 0.0294(10) 0.1732(9) 0.1970(13) 0.191(7) Uani 0.264(4) 1 d PU C 2
O109 O 0.1406(10) 0.1713(10) 0.1959(15) 0.191(7) Uani 0.236(4) 1 d PU C 1
C109 C 0.1494(17) 0.1501(18) 0.150(2) 0.225(12) Uani 0.236(4) 1 d PU C 1
H10Y H 0.1369 0.1550 0.1246 0.337 Uiso 0.236(4) 1 calc PR C 1
H H 0.1376 0.1207 0.1543 0.337 Uiso 0.236(4) 1 calc PR C 1
HA H 0.1788 0.1626 0.1452 0.337 Uiso 0.236(4) 1 calc PR C 1
C108 C -0.0080(16) 0.1482(16) 0.1646(18) 0.225(12) Uani 0.264(4) 1 d PU C 2
H10Z H 0.0022 0.1443 0.1367 0.337 Uiso 0.264(4) 1 calc PR C 2
HB H -0.0223 0.1634 0.1598 0.337 Uiso 0.264(4) 1 calc PR C 2
HC H -0.0268 0.1216 0.1774 0.337 Uiso 0.264(4) 1 calc PR 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 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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
O3A C1 O4 82.1(15) . .
O3A C1 O4A 118.8(15) . .
O4 C1 O4A 86.3(12) . .
O3A C1 O3 64.0(11) . .
O4 C1 O3 122.3(14) . .
O4A C1 O3 73.3(12) . .
O3A C1 C2 120.9(11) . .
O4 C1 C2 119.8(11) . .
O4A C1 C2 116.9(11) . .
O3 C1 C2 117.5(11) . .
C7A C2 C3A 119.4(10) . .
C7A C2 C3 61.0(12) . .
C3A C2 C3 85.8(14) . .
C7A C2 C7 89.0(10) . .
C3A C2 C7 64.5(15) . .
C3 C2 C7 120.0 . .
C7A C2 C1 124.5(10) . .
C3A C2 C1 116.1(9) . .
C3 C2 C1 123.3(8) . .
C7 C2 C1 116.5(8) . .
O100 C3 C4 121.3(9) . .
O100 C3 C2 118.7(9) . .
C4 C3 C2 120.0 . .
C3 C4 C5 120.0 . .
C3 C4 H4 120.0 . .
C5 C4 H4 120.0 . .
C4A C5 C6A 119.4(10) . .
C4A C5 C4 86.2(14) . .
C6A C5 C4 59.6(14) . .
C4A C5 C6 64.1(16) . .
C6A C5 C6 90.1(13) . .
C4 C5 C6 120.0 . .
C4A C5 C8 119.3(9) . .
C6A C5 C8 121.1(9) . .
C4 C5 C8 120.8(7) . .
C6 C5 C8 119.2(7) . .
C7 C6 C5 120.0 . .
C7 C6 H6 120.0 . .
C5 C6 H6 120.0 . .
C6 C7 C2 120.0 . .
C6 C7 H7 120.0 . .
C2 C7 H7 120.0 . .
C4A C3A C2 120.2(10) . .
C4A C3A H3A 119.9 . .
C2 C3A H3A 119.9 . .
C5 C4A C3A 120.3(10) . .
C5 C4A H4A 119.9 . .
C3A C4A H4A 119.9 . .
C5 C6A C7A 120.1(10) . .
C5 C6A H6A 119.9 . .
C7A C6A H6A 119.9 . .
O101 C7A C2 122(2) . .
O101 C7A C6A 118(2) . .
C2 C7A C6A 120.1(10) . .
C8 C13 C12 120.0 . .
C8 C13 H13 120.0 . .
C12 C13 H13 120.0 . .
C13 C8 C9 120.0 . .
C13 C8 C5 121.0(6) . .
C9 C8 C5 119.0(6) . .
C8 C9 C10 120.0 . .
C8 C9 H9 120.0 . .
C10 C9 H9 120.0 . .
C11 C10 C9 120.0 . .
C11 C10 C21 120.3(7) . .
C9 C10 C21 119.7(7) . .
C12 C11 C10 120.0 . .
C12 C11 H11 120.0 . .
C10 C11 H11 120.0 . .
C11 C12 C13 120.0 . .
C11 C12 C14 119.0(6) . .
C13 C12 C14 120.9(6) . .
C19A C14 C15A 118.4(9) . .
C19A C14 C19 55.7(11) . .
C15A C14 C19 89.8(7) . .
C19A C14 C15 93.1(10) . .
C15A C14 C15 59.3(8) . .
C19 C14 C15 120.0 . .
C19A C14 C12 120.2(9) . .
C15A C14 C12 121.3(9) . .
C19 C14 C12 120.2(7) . .
C15 C14 C12 119.8(7) . .
C14 C19 C18 120.0 . .
C14 C19 H19 120.0 . .
C18 C19 H19 120.0 . .
C17 C18 C19 120.0 . .
C17 C18 H18 120.0 . .
C19 C18 H18 120.0 . .
C18A C17 C18 54.6(12) . .
C18A C17 C16 93.5(10) . .
C18 C17 C16 120.0 . .
C18A C17 C16A 118.7(9) . .
C18 C17 C16A 89.5(9) . .
C16 C17 C16A 60.9(10) . .
C18A C17 C20 118.1(10) . .
C18 C17 C20 121.2(8) . .
C16 C17 C20 118.6(8) . .
C16A C17 C20 123.1(10) . .
C15 C16 C17 120.0 . .
C15 C16 O102 114.1(10) . .
C17 C16 O102 125.6(10) . .
C16 C15 C14 120.0 . .
C16 C15 H15 120.0 . .
C14 C15 H15 120.0 . .
C16A C15A C14 121.9(10) . .
C16A C15A H15A 119.1 . .
C14 C15A H15A 119.1 . .
C15A C16A C17 118.7(10) . .
C15A C16A O103 120.6(17) . .
C17 C16A O103 120.7(16) . .
C17 C18A C19A 121.8(10) . .
C17 C18A H18A 119.1 . .
C19A C18A H18A 119.1 . .
C14 C19A C18A 119.9(10) . .
C14 C19A H19A 120.0 . .
C18A C19A H19A 120.1 . .
O5A C20 O5 91.3(16) . .
O5A C20 O6 41.6(9) . .
O5 C20 O6 108.8(15) . .
O5A C20 O6A 128.1(14) . .
O5 C20 O6A 79.1(10) . .
O6 C20 O6A 93.6(14) . .
O5A C20 C17 110.0(11) . .
O5 C20 C17 126.7(11) . .
O6 C20 C17 119.5(11) . .
O6A C20 C17 116.5(11) . .
C22A C21 C26A 117.3(8) . .
C22A C21 C26 88.4(9) . .
C26A C21 C26 54.9(8) . .
C22A C21 C22 60.6(10) . .
C26A C21 C22 93.4(7) . .
C26 C21 C22 120.0 . .
C22A C21 C10 123.5(10) . .
C26A C21 C10 119.1(10) . .
C26 C21 C10 121.6(9) . .
C22 C21 C10 118.3(9) . .
C25 C26 C21 120.0 . .
C25 C26 H26 120.0 . .
C21 C26 H26 120.0 . .
C26 C25 C24 120.0 . .
C26 C25 H25 120.0 . .
C24 C25 H25 120.0 . .
C25A C24 C23A 116.2(9) . .
C25A C24 C23 96.1(8) . .
C23A C24 C23 65.3(11) . .
C25A C24 C25 51.8(9) . .
C23A C24 C25 84.4(10) . .
C23 C24 C25 120.0 . .
C25A C24 C27 112.6(11) . .
C23A C24 C27 130.4(11) . .
C23 C24 C27 117.8(10) . .
C25 C24 C27 121.2(10) . .
C24 C23 C22 120.0 . .
C24 C23 O104 123.6(12) . .
C22 C23 O104 115.9(12) . .
C23 C22 C21 120.0 . .
C23 C22 H22 120.0 . .
C21 C22 H22 120.0 . .
C23A C22A C21 121.7(10) . .
C23A C22A H22A 119.1 . .
C21 C22A H22A 119.2 . .
C22A C23A C24 119.8(10) . .
C22A C23A O105 122.3(17) . .
C24 C23A O105 114.2(17) . .
C26A C25A C24 120.4(10) . .
C26A C25A H25A 119.8 . .
C24 C25A H25A 119.8 . .
C25A C26A C21 121.1(10) . .
C25A C26A H26A 119.5 . .
C21 C26A H26A 119.5 . .
O8 C27 O8A 59.7(13) . .
O8 C27 O7A 67.0(12) . .
O8A C27 O7A 115.4(14) . .
O8 C27 O7 125.3(17) . .
O8A C27 O7 84.6(14) . .
O7A C27 O7 99.5(14) . .
O8 C27 C24 105.4(13) . .
O8A C27 C24 112.2(11) . .
O7A C27 C24 114.7(12) . .
O7 C27 C24 127.1(12) . .
O9 C28 O9 132(3) . 5
O9 C28 O9A 94.7(16) . 5
O9 C28 O9A 59.6(16) 5 5
O9 C28 O9A 59.6(16) . .
O9 C28 O9A 94.7(16) 5 .
O9A C28 O9A 117(3) 5 .
O9 C28 C29 114.0(13) . .
O9 C28 C29 114.0(13) 5 .
O9A C28 C29 121.3(15) 5 .
O9A C28 C29 121.3(15) . .
C30A C29 C30A 119.1(9) . 5
C30A C29 C30 77.7(10) . .
C30A C29 C30 72.8(11) 5 .
C30A C29 C30 72.8(11) . 5
C30A C29 C30 77.7(10) 5 5
C30 C29 C30 119.8(10) . 5
C30A C29 C28 120.5(5) . .
C30A C29 C28 120.5(5) 5 .
C30 C29 C28 120.1(5) . .
C30 C29 C28 120.1(5) 5 .
O10A C35 O10A 127(3) 5 .
O10A C35 O10 99.9(15) 5 5
O10A C35 O10 49.8(12) . 5
O10A C35 O10 49.8(12) 5 .
O10A C35 O10 99.9(15) . .
O10 C35 O10 116(2) 5 .
O10A C35 C36 116.3(14) 5 .
O10A C35 C36 116.4(14) . .
O10 C35 C36 122.2(10) 5 .
O10 C35 C36 122.2(10) . .
C37A C36 C37A 118.6(9) 5 .
C37A C36 C37 60.6(10) 5 .
C37A C36 C37 89.1(9) . .
C37A C36 C37 89.1(9) 5 5
C37A C36 C37 60.7(10) . 5
C37 C36 C37 120.5(10) . 5
C37A C36 C35 120.7(5) 5 .
C37A C36 C35 120.7(5) . .
C37 C36 C35 119.8(5) . .
C37 C36 C35 119.8(5) 5 .
Zn2A O1 Zn2A 114.1(4) 5 .
Zn2A O1 Zn2 167.46(11) 5 .
Zn2A O1 Zn2 68.58(11) . .
Zn2A O1 Zn2 68.59(11) 5 5
Zn2A O1 Zn2 167.46(11) . 5
Zn2 O1 Zn2 111.6(3) . 5
Zn2A O1 Zn1A 109.16(14) 5 .
Zn2A O1 Zn1A 109.89(14) . .
Zn2 O1 Zn1A 80.1(2) . .
Zn2 O1 Zn1A 58.68(17) 5 .
Zn2A O1 Zn1A 109.89(14) 5 5
Zn2A O1 Zn1A 109.16(14) . 5
Zn2 O1 Zn1A 58.67(17) . 5
Zn2 O1 Zn1A 80.2(2) 5 5
Zn1A O1 Zn1A 104.1(4) . 5
Zn2A O1 Zn1 60.43(17) 5 5
Zn2A O1 Zn1 81.5(2) . 5
Zn2 O1 Zn1 109.21(9) . 5
Zn2 O1 Zn1 109.51(9) 5 5
Zn1A O1 Zn1 167.68(12) . 5
Zn1A O1 Zn1 75.42(12) 5 5
Zn2A O1 Zn1 81.5(2) 5 .
Zn2A O1 Zn1 60.43(17) . .
Zn2 O1 Zn1 109.50(9) . .
Zn2 O1 Zn1 109.21(9) 5 .
Zn1A O1 Zn1 75.42(12) . .
Zn1A O1 Zn1 167.67(13) 5 .
Zn1 O1 Zn1 107.7(3) 5 .
C1 O4A Zn1A 139.7(12) . .
C1 O3A Zn2A 128.0(13) . .
C20 O6A Zn4 127.3(10) . 5_556
C20 O5A Zn4 119.9(11) . 6_566
C27 O8A Zn2 122.9(10) . 12_556
C27 O7A Zn1 132.8(10) . 9_556
C28 O9A Zn2A 136(2) . .
O9 Zn1 O7A 117.0(7) . 8_556
O9 Zn1 O3 114.9(7) . .
O7A Zn1 O3 100.0(6) 8_556 .
O9 Zn1 O1 111.9(7) . .
O7A Zn1 O1 103.9(4) 8_556 .
O3 Zn1 O1 107.9(4) . .
O8 Zn1A O4A 109.7(9) 8_556 .
O8 Zn1A O10A 112.6(12) 8_556 .
O4A Zn1A O10A 105.7(10) . .
O8 Zn1A O1 110.9(6) 8_556 .
O4A Zn1A O1 104.1(5) . .
O10A Zn1A O1 113.4(9) . .
O8 Zn1A Zn1A 131.7(6) 8_556 5
O4A Zn1A Zn1A 113.4(6) . 5
O10A Zn1A Zn1A 75.5(9) . 5
O1 Zn1A Zn1A 37.94(18) . 5
O9A Zn2A O1 108.4(9) . .
O9A Zn2A O7 98.7(12) . 12
O1 Zn2A O7 111.8(5) . 12
O9A Zn2A O3A 114.7(13) . .
O1 Zn2A O3A 115.0(6) . .
O7 Zn2A O3A 107.2(9) 12 .
C32 C31 C30 120.0(6) . .
C32 C31 H31 120.0 . .
C30 C31 H31 120.0 . .
C30A C31A C32 120.3(6) . .
C30A C31A H31A 119.9 . .
C32 C31A H31A 119.9 . .
C31A C32 C31A 119.6(9) 5 .
C31A C32 C31 74.7(10) 5 .
C31A C32 C31 76.2(10) . .
C31A C32 C31 76.2(10) 5 5
C31A C32 C31 74.7(10) . 5
C31 C32 C31 120.2(10) . 5
C31A C32 C33 120.2(5) 5 .
C31A C32 C33 120.2(5) . .
C31 C32 C33 119.9(5) . .
C31 C32 C33 119.9(5) 5 .
C34 C33 C34 120.1(5) . 3
C34 C33 C32 120.0(2) . .
C34 C33 C32 119.9(2) 3 .
C33 C34 C33 119.9(5) . 2
C33 C34 H34 120.1 . .
C33 C34 H34 120.1 2 .
Zn3 O2 Zn4 113.71(7) 4_666 6_566
Zn3 O2 Zn4 113.71(7) . 3_565
Zn3 O2 Zn4 113.71(7) . .
Zn4 O2 Zn4 104.92(8) 3_565 .
Zn3 O2 Zn4 113.71(7) 4_666 4_666
Zn4 O2 Zn4 104.92(8) 6_566 4_666
Zn3 O2 Zn4 113.71(7) . 2_665
Zn4 O2 Zn4 104.92(8) 3_565 2_665
Zn4 O2 Zn4 104.92(8) . 2_665
Zn3 O2 Zn4 113.71(7) 4_666 5_556
Zn4 O2 Zn4 104.92(8) 6_566 5_556
Zn4 O2 Zn4 104.92(8) 4_666 5_556
O2 Zn3 O5 112.9(5) . 3_565
O2 Zn3 O5 112.9(5) . .
O5 Zn3 O5 105.9(5) 3_565 .
O2 Zn3 O5 112.9(5) . 2_665
O5 Zn3 O5 105.9(5) 3_565 2_665
O5 Zn3 O5 105.9(5) . 2_665
O5A Zn4 O6 106.3(5) 6_566 .
O5A Zn4 O2 114.3(4) 6_566 .
O6A Zn4 O2 111.5(4) 5_556 .
O6A Zn4 O6 149.1(6) 5_556 6_566
O6A Zn4 O5 104.5(6) 5_556 6_566
C38A C39 C38A 119.9(9) 5 .
C38 C39 C38 120.6(10) . 5
C38A C39 C40 120.0(5) 5 .
C38A C39 C40 120.0(5) . .
C38 C39 C40 119.7(5) . .
C38 C39 C40 119.7(5) 5 .
C41 C40 C41 120.1(5) . 5
C41 C40 C39 119.9(2) . .
C41 C40 C39 119.9(2) 5 .
C40 C41 C40 119.9(5) . 3_565
C40 C41 H41 120.1 . .
C40 C41 H41 120.1 3_565 .
C1 O3 Zn1 133.4(11) . .
C20 O6 Zn4 144.6(12) . .
C20 O6 Zn4 102.2(11) . 6_566
C35 O10 Zn2 136.4(14) . .
C1 O4 Zn2 131.6(11) . .
C20 O5 Zn3 132.2(11) . .
C20 O5 Zn4 90.3(10) . 6_566
C28 O9 Zn1 127.1(17) . .
O4 Zn2 O1 112.6(4) . .
O4 Zn2 O8A 109.7(5) . 12
O1 Zn2 O8A 116.4(4) . 12
O4 Zn2 O10 102.7(6) . .
O1 Zn2 O10 108.3(5) . .
O8A Zn2 O10 106.0(7) 12 .
C27 O7 Zn2A 128.6(13) . 12_556
C27 O8 Zn1A 129.4(14) . 9_556
C31A C30A C29 120.3(6) . .
C31A C30A O108 112.9(13) . .
C29 C30A O108 126.7(14) . .
C31 C30 C29 120.0(6) . .
C31 C30 O109 110.7(14) . .
C29 C30 O109 127.1(16) . .
C39 C38 C37 119.9(6) . .
C39 C38 H38 120.0 . .
C37 C38 H38 120.0 . .
C36 C37 C38 119.5(6) . .
C36 C37 O106 124.5(15) . .
C38 C37 O106 114.9(14) . .
C37A C38A C39 120.0(6) . .
C37A C38A H38A 120.0 . .
C39 C38A H38A 120.0 . .
C38A C37A C36 120.7(6) . .
C38A C37A O107 114.3(11) . .
C36 C37A O107 125.0(12) . .
C35 O10A Zn1A 130(2) . .
C3 O100 C100 119.2(13) . .
C102 O102 C16 125.5(17) . .
C104 O104 C23 124.6(19) . .
C37A O107 C107 128(2) . .
C16A O103 C103 113(3) . .
O107 C107 H10G 109.5 . .
O107 C107 H10H 109.5 . .
H10G C107 H10H 109.5 . .
O107 C107 H10I 109.4 . .
H10G C107 H10I 109.5 . .
H10H C107 H10I 109.5 . .
O103 C103 H10M 109.5 . .
O103 C103 H10N 109.5 . .
H10M C103 H10N 109.5 . .
O103 C103 H10O 109.5 . .
H10M C103 H10O 109.5 . .
H10N C103 H10O 109.5 . .
C23A O105 C105 112(2) . .
O101 C101 H10S 109.4 . .
O101 C101 H10T 109.6 . .
H10S C101 H10T 109.5 . .
O101 C101 H10U 109.5 . .
H10S C101 H10U 109.5 . .
H10T C101 H10U 109.5 . .
C106 O106 C37 134(3) . .
C7A O101 C101 119(4) . .
O105 C105 H10V 109.5 . .
O105 C105 H10W 109.4 . .
H10V C105 H10W 109.5 . .
O105 C105 H10X 109.5 . .
H10V C105 H10X 109.5 . .
H10W C105 H10X 109.5 . .
C30A O108 C108 125(3) . .
C30 O109 C109 126(3) . .
O108 C108 H10Z 109.5 . .
O108 C108 HB 109.4 . .
H10Z C108 HB 109.5 . .
O108 C108 HC 109.5 . .
H10Z C108 HC 109.5 . .
HB C108 HC 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O3A 1.234(13) .
C1 O4 1.275(11) .
C1 O4A 1.285(13) .
C1 O3 1.286(11) .
C1 C2 1.479(12) .
C2 C7A 1.383(13) .
C2 C3A 1.387(13) .
C2 C3 1.3900 .
C2 C7 1.3900 .
C3 O100 1.379(14) .
C3 C4 1.3900 .
C4 C5 1.3900 .
C4 H4 0.9300 .
C5 C4A 1.382(13) .
C5 C6A 1.386(13) .
C5 C6 1.3900 .
C5 C8 1.499(6) .
C6 C7 1.3900 .
C6 H6 0.9300 .
C7 H7 0.9300 .
C3A C4A 1.385(15) .
C3A H3A 0.9300 .
C4A H4A 0.9300 .
C6A C7A 1.389(15) .
C6A H6A 0.9300 .
C7A O101 1.37(2) .
C13 C8 1.3900 .
C13 C12 1.3900 .
C13 H13 0.9300 .
C8 C9 1.3900 .
C9 C10 1.3900 .
C9 H9 0.9300 .
C10 C11 1.3900 .
C10 C21 1.515(7) .
C11 C12 1.3900 .
C11 H11 0.9300 .
C12 C14 1.499(7) .
C14 C19A 1.374(12) .
C14 C15A 1.388(12) .
C14 C19 1.3900 .
C14 C15 1.3900 .
C19 C18 1.3900 .
C19 H19 0.9300 .
C18 C17 1.3900 .
C18 H18 0.9300 .
C17 C18A 1.366(12) .
C17 C16 1.3900 .
C17 C16A 1.399(12) .
C17 C20 1.485(12) .
C16 C15 1.3900 .
C16 O102 1.443(18) .
C15 H15 0.9300 .
C15A C16A 1.375(14) .
C15A H15A 0.9300 .
C16A O103 1.48(2) .
C18A C19A 1.374(14) .
C18A H18A 0.9300 .
C19A H19A 0.9300 .
C20 O5A 1.249(12) .
C20 O5 1.313(12) .
C20 O6 1.316(12) .
C20 O6A 1.354(11) .
C21 C22A 1.366(11) .
C21 C26A 1.380(11) .
C21 C26 1.3900 .
C21 C22 1.3900 .
C26 C25 1.3900 .
C26 H26 0.9300 .
C25 C24 1.3900 .
C25 H25 0.9300 .
C24 C25A 1.382(12) .
C24 C23A 1.385(12) .
C24 C23 1.3900 .
C24 C27 1.518(13) .
C23 C22 1.3900 .
C23 O104 1.46(2) .
C22 H22 0.9300 .
C22A C23A 1.363(13) .
C22A H22A 0.9300 .
C23A O105 1.42(2) .
C25A C26A 1.363(13) .
C25A H25A 0.9300 .
C26A H26A 0.9300 .
C27 O8 1.246(14) .
C27 O8A 1.262(12) .
C27 O7A 1.313(11) .
C27 O7 1.344(13) .
C28 O9 1.26(2) .
C28 O9 1.26(2) 5
C28 O9A 1.34(3) 5
C28 O9A 1.34(3) .
C28 C29 1.504(16) .
C29 C30A 1.409(10) .
C29 C30A 1.409(10) 5
C29 C30 1.412(10) .
C29 C30 1.412(10) 5
C35 O10A 1.20(3) 5
C35 O10A 1.20(3) .
C35 O10 1.246(17) 5
C35 O10 1.247(17) .
C35 C36 1.485(15) .
C36 C37A 1.381(9) 5
C36 C37A 1.381(9) .
C36 C37 1.390(10) .
C36 C37 1.390(10) 5
O1 Zn2A 1.909(5) 5
O1 Zn2A 1.909(5) .
O1 Zn2 1.913(4) .
O1 Zn2 1.912(4) 5
O1 Zn1A 1.978(5) .
O1 Zn1A 1.979(5) 5
O1 Zn1 1.980(4) 5
O1 Zn1 1.980(4) .
O4A Zn1A 1.936(12) .
O3A Zn2A 1.920(12) .
O6A Zn4 1.926(10) 5_556
O5A Zn4 1.917(12) 6_566
O8A Zn2 1.928(9) 12_556
O7A Zn1 1.929(10) 9_556
O9A Zn2A 1.83(3) .
Zn1 O9 1.890(17) .
Zn1 O7A 1.929(10) 8_556
Zn1 O3 1.952(9) .
Zn1A O8 1.932(13) 8_556
Zn1A O10A 1.97(2) .
Zn1A Zn1A 3.121(7) 5
Zn2A O7 1.921(12) 12
C31 C32 1.407(10) .
C31 C30 1.412(13) .
C31 H31 0.9300 .
C31A C30A 1.401(12) .
C31A C32 1.403(10) .
C31A H31A 0.9300 .
C32 C31A 1.403(10) 5
C32 C31 1.407(10) 5
C32 C33 1.497(12) .
C33 C34 1.369(9) .
C33 C34 1.369(9) 3
C34 C33 1.369(9) 2
C34 H34 0.9300 .
O2 Zn3 1.813(4) 4_666
O2 Zn3 1.813(4) .
O2 Zn4 1.997(2) 6_566
O2 Zn4 1.997(2) 3_565
O2 Zn4 1.997(2) .
O2 Zn4 1.997(2) 4_666
O2 Zn4 1.997(2) 2_665
O2 Zn4 1.997(2) 5_556
Zn3 O5 1.922(10) 3_565
Zn3 O5 1.922(10) .
Zn3 O5 1.922(10) 2_665
Zn3 Zn4 2.089(3) 6_566
Zn3 Zn4 2.089(3) 4_666
Zn3 Zn4 2.089(3) 5_556
Zn4 O5A 1.917(12) 6_566
Zn4 O6A 1.926(10) 5_556
Zn4 O6 1.940(10) .
Zn4 Zn4 2.033(5) 6_566
Zn4 Zn3 2.089(3) 4_666
Zn4 O6 2.164(15) 6_566
Zn4 O5 2.421(14) 6_566
Zn4 Zn4 2.850(5) 5_556
C39 C38A 1.372(9) 5
C39 C38A 1.372(9) .
C39 C38 1.382(10) .
C39 C38 1.382(10) 5
C39 C40 1.465(11) .
C40 C41 1.388(9) .
C40 C41 1.388(9) 5
C41 C40 1.388(9) 3_565
C41 H41 0.9300 .
O6 Zn4 2.164(15) 6_566
O10 Zn2 1.997(12) .
O4 Zn2 1.896(9) .
O5 Zn4 2.421(14) 6_566
Zn2 O8A 1.928(9) 12
O7 Zn2A 1.921(12) 12_556
O8 Zn1A 1.932(13) 9_556
C30A O108 1.56(3) .
C30 O109 1.51(4) .
C38 C37 1.391(13) .
C38 H38 0.9300 .
C37 O106 1.545(18) .
C38A C37A 1.373(12) .
C38A H38A 0.9300 .
C37A O107 1.53(3) .
O100 C100 1.48(2) .
O102 C102 1.42(3) .
O104 C104 1.47(4) .
C100 H10A 0.9600 .
C100 H10B 0.9600 .
C100 H10C 0.9600 .
O107 C107 1.63(4) .
O103 C103 1.77(6) .
C104 H10D 0.9600 .
C104 H10E 0.9600 .
C104 H10F 0.9600 .
C107 H10G 0.9600 .
C107 H10H 0.9600 .
C107 H10I 0.9600 .
C102 H10J 0.9600 .
C102 H10K 0.9600 .
C102 H10L 0.9600 .
C103 H10M 0.9600 .
C103 H10N 0.9600 .
C103 H10O 0.9600 .
C106 O106 1.494(19) .
C106 H10P 1.0542 .
C106 H10Q 1.0543 .
C106 H10R 1.0530 .
O105 C105 1.62(4) .
C101 O101 1.63(8) .
C101 H10S 0.9600 .
C101 H10T 0.9600 .
C101 H10U 0.9600 .
C105 H10V 0.9601 .
C105 H10W 0.9601 .
C105 H10X 0.9601 .
O108 C108 1.57(5) .
O109 C109 1.70(6) .
C109 H10Y 0.9820 .
C109 H 0.9823 .
C109 HA 0.9826 .
C108 H10Z 0.9600 .
C108 HB 0.9600 .
C108 HC 0.9600 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.011 -0.008 -0.001 23703 4534 ' '
