#------------------------------------------------------------------------------
#$Date: 2016-03-22 22:15:30 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179036 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/34/4123451.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_4123451
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         'C114 H54 N0 O26 Zn8'
_chemical_formula_sum            'C114 H54 N0 O26 Zn8'
_chemical_formula_weight         2362.69
_chemical_name_common            MOF-177-I
_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                   37.0830(13)
_cell_length_b                   37.0830(13)
_cell_length_c                   30.0291(11)
_cell_measurement_temperature    298(2)
_cell_volume                     35762(2)
_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      298(2)
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.950
_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  0.1070
_diffrn_reflns_av_sigmaI/netI    0.0517
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            156935
_diffrn_reflns_theta_full        50.53
_diffrn_reflns_theta_max         50.53
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    0.766
_exptl_absorpt_correction_T_max  0.9137
_exptl_absorpt_correction_T_min  0.8375
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.439
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4744
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.487
_refine_diff_density_min         -0.504
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.261
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     515
_refine_ls_number_reflns         11920
_refine_ls_number_restraints     834
_refine_ls_restrained_S_all      16.256
_refine_ls_R_factor_all          0.1577
_refine_ls_R_factor_gt           0.1133
_refine_ls_shift/su_max          0.201
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3215
_refine_ls_wR_factor_ref         0.3511
_reflns_number_gt                7566
_reflns_number_total             11920
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja512311a_si_008.cif
_cod_data_source_block           MOF-177-I
_cod_depositor_comments
'Adding full bibliography for 4123443--4123455.cif.'
_cod_database_code               4123451
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, -z+1/2'
'x, x-y, -z+1/2'
'-x+y, y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'y, x, z-1/2'
'-x, -x+y, z-1/2'
'x-y, -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
Zn2 Zn 0.2244(4) 0.3659(4) -0.2612(5) 0.083(7) Uani 0.722(19) 1 d PD . 1
Zn1 Zn 0.1570(5) 0.2963(5) -0.1982(6) 0.101(7) Uani 0.722(19) 1 d PD . 1
Zn4 Zn 0.6667 0.3333 -0.1933(12) 0.070(11) Uani 0.50 3 d SPD . .
Zn3 Zn 0.6223(6) 0.3416(6) -0.2802(8) 0.087(8) Uani 0.50 1 d PD . .
Zn1A Zn 0.1881(12) 0.3012(12) -0.2775(14) 0.095(17) Uani 0.278(19) 1 d PD . 2
Zn2A Zn 0.2071(12) 0.3713(12) -0.2056(15) 0.097(17) Uani 0.278(19) 1 d PD . 2
O1 O 0.1664(10) 0.333(2) -0.2500 0.08(2) Uani 1 2 d S . .
O2 O 0.6667 0.3333 -0.2500 0.07(3) Uani 1 6 d S . .
O4 O 0.260(3) 0.354(3) -0.225(3) 0.13(2) Uani 0.722(19) 1 d PD . 1
O7 O 0.368(3) 0.239(3) 0.177(4) 0.14(3) Uani 0.722(19) 1 d P . 1
O5 O 0.591(4) 0.342(5) -0.228(5) 0.14(3) Uani 0.50 1 d PD A 1
C36 C 0.2452(19) 0.490(4) -0.2500 0.12(5) Uani 1 2 d SDU . .
O3 O 0.212(3) 0.307(3) -0.179(3) 0.13(2) Uani 0.722(19) 1 d PD . 1
C10 C 0.281(2) 0.322(3) -0.171(3) 0.15(4) Uani 1 1 d GDU . .
C9 C 0.324(3) 0.349(3) -0.178(3) 0.18(4) Uani 0.71(7) 1 d PGDU B 1
C8 C 0.3523(19) 0.342(3) -0.155(4) 0.18(4) Uani 0.71(7) 1 d PGDU B 1
H8 H 0.3807 0.3598 -0.1601 0.221 Uiso 0.71(7) 1 calc PR B 1
C7 C 0.339(2) 0.309(3) -0.126(3) 0.16(5) Uani 1 1 d GDU B .
C12 C 0.296(3) 0.283(3) -0.119(3) 0.18(4) Uani 0.71(7) 1 d PGDU B 1
H12 H 0.2873 0.2610 -0.0985 0.221 Uiso 0.71(7) 1 calc PR B 1
C11 C 0.2676(19) 0.290(3) -0.141(4) 0.18(4) Uani 0.71(7) 1 d PGDU B 1
C21 C 0.582(4) 0.326(4) -0.188(4) 0.15(4) Uani 1 1 d DU . .
C31 C 0.3552(19) 0.6448(19) -0.2500 0.14(6) Uani 1 2 d SU . .
H31 H 0.3696 0.6304 -0.2500 0.168 Uiso 1 2 calc SR . .
O8 O 0.317(4) 0.175(4) 0.149(3) 0.14(3) Uani 0.722(19) 1 d P . 1
C1 C 0.369(2) 0.301(3) -0.101(3) 0.15(5) Uani 1 1 d GD . .
C2 C 0.405(2) 0.308(3) -0.1218(19) 0.16(5) Uani 1 1 d G B .
H2 H 0.4112 0.3173 -0.1509 0.193 Uiso 1 1 calc R . .
C3 C 0.433(2) 0.300(3) -0.099(3) 0.16(5) Uani 1 1 d GD B .
C4 C 0.425(2) 0.285(3) -0.055(2) 0.18(6) Uani 1 1 d G B .
H4 H 0.4434 0.2802 -0.0395 0.210 Uiso 1 1 calc R . .
C5 C 0.388(3) 0.278(3) -0.0347(19) 0.15(4) Uani 1 1 d GDU B .
C6 C 0.360(2) 0.286(3) -0.058(3) 0.16(5) Uani 1 1 d G B .
H6 H 0.3357 0.2814 -0.0442 0.194 Uiso 1 1 calc R . .
C26 C 0.359(3) 0.230(3) 0.098(2) 0.15(4) Uani 1 1 d GDU . .
C25 C 0.400(3) 0.259(4) 0.087(3) 0.17(4) Uani 0.67(7) 1 d PGDU B 1
C24 C 0.409(2) 0.275(3) 0.044(3) 0.17(4) Uani 0.67(7) 1 d PGDU B 1
H24 H 0.4367 0.2949 0.0366 0.204 Uiso 0.67(7) 1 calc PR B 1
C23 C 0.378(3) 0.262(3) 0.012(2) 0.16(4) Uani 1 1 d GDU B .
C28 C 0.338(3) 0.232(4) 0.023(3) 0.17(4) Uani 0.67(7) 1 d PGDU B 1
H28 H 0.3167 0.2234 0.0016 0.204 Uiso 0.67(7) 1 calc PR B 1
C27 C 0.328(2) 0.217(3) 0.066(3) 0.17(4) Uani 0.67(7) 1 d PGDU B 1
C37 C 0.222(2) 0.443(4) -0.2500 0.10(4) Uani 1 2 d SDU . .
C32 C 0.3118(18) 0.624(4) -0.2500 0.13(5) Uani 1 2 d SDU . .
C13 C 0.248(4) 0.327(4) -0.197(4) 0.14(4) Uani 1 1 d DU . .
C29 C 0.349(4) 0.212(6) 0.145(4) 0.15(5) Uani 1 1 d DU . .
C33 C 0.2882(19) 0.576(4) -0.2500 0.14(5) Uani 1 2 d SDU . .
C15 C 0.471(2) 0.306(4) -0.122(3) 0.17(5) Uani 1 1 d GDU . .
C20 C 0.493(3) 0.340(4) -0.150(4) 0.18(4) Uani 0.63(9) 1 d PGDU A 1
H20 H 0.4831 0.3584 -0.1558 0.217 Uiso 0.63(9) 1 calc PR A 1
C19 C 0.529(3) 0.347(3) -0.171(4) 0.18(4) Uani 0.63(9) 1 d PGDU A 1
C18 C 0.544(2) 0.319(3) -0.163(3) 0.16(5) Uani 1 1 d GDU A .
C17 C 0.522(3) 0.286(3) -0.134(4) 0.18(4) Uani 0.63(9) 1 d PGDU A 1
C16 C 0.486(3) 0.279(3) -0.114(4) 0.18(4) Uani 0.63(9) 1 d PGDU A 1
H16 H 0.4715 0.2566 -0.0949 0.217 Uiso 0.63(9) 1 calc PR A 1
O6 O 0.615(4) 0.327(5) -0.169(5) 0.14(3) Uani 0.50 1 d PD . 1
O7A O 0.365(9) 0.188(8) 0.151(8) 0.14(3) Uani 0.278(19) 1 d P . 2
O4A O 0.231(6) 0.305(7) -0.235(7) 0.13(2) Uani 0.278(19) 1 d PD . 2
C41 C 0.0445(17) 0.089(3) -0.2500 0.18(6) Uani 1 2 d SDU . .
C40 C 0.0219(19) 0.044(4) -0.2500 0.16(6) Uani 1 2 d SDU C .
C39 C 0.048(5) 0.024(2) -0.2500 0.17(7) Uani 1 2 d SDU . .
H39 H 0.0774 0.0387 -0.2500 0.206 Uiso 1 2 calc SR C .
C44 C 0.0883(19) 0.177(4) -0.2500 0.20(7) Uani 1 2 d SDU . .
O8A O 0.322(10) 0.210(10) 0.162(9) 0.14(3) Uani 0.278(19) 1 d P . 2
C45 C 0.113(4) 0.227(7) -0.2500 0.21(12) Uani 1 2 d SDU . .
C14 C 0.341(15) 0.385(11) -0.211(14) 0.14(10) Uani 0.177(18) 1 d PDU B 1
H14A H 0.3197 0.3907 -0.2197 0.210 Uiso 0.177(18) 1 calc PR B 1
H14B H 0.3515 0.3778 -0.2369 0.210 Uiso 0.177(18) 1 calc PR B 1
H14C H 0.3636 0.4091 -0.1972 0.210 Uiso 0.177(18) 1 calc PR B 1
O3A O 0.248(7) 0.358(7) -0.187(8) 0.13(2) Uani 0.278(19) 1 d PD . 2
C11A C 0.288(6) 0.332(7) -0.126(6) 0.18(4) Uani 0.29(7) 1 d PDU B 2
C24A C 0.386(6) 0.231(6) 0.025(6) 0.17(4) Uani 0.33(7) 1 d PDU B 2
H24A H 0.3979 0.2204 0.0054 0.204 Uiso 0.33(7) 1 calc PR B 2
C12A C 0.317(7) 0.325(8) -0.103(7) 0.18(4) Uani 0.29(7) 1 d PDU B 2
H12A H 0.3212 0.3307 -0.0728 0.221 Uiso 0.29(7) 1 calc PR B 2
C28A C 0.361(8) 0.277(7) 0.042(6) 0.17(4) Uani 0.33(7) 1 d PDU B 2
H28A H 0.3553 0.2976 0.0328 0.204 Uiso 0.33(7) 1 calc PR B 2
C27A C 0.352(8) 0.262(7) 0.085(6) 0.17(4) Uani 0.33(7) 1 d PDU B 2
C9A C 0.302(7) 0.306(8) -0.195(7) 0.18(4) Uani 0.29(7) 1 d PDU B 2
C22 C 0.550(16) 0.390(11) -0.201(15) 0.19(16) Uani 0.16(2) 1 d PDU A 1
H22A H 0.5469 0.3832 -0.2317 0.281 Uiso 0.16(2) 1 calc PR A 1
H22B H 0.5790 0.4068 -0.1935 0.281 Uiso 0.16(2) 1 calc PR A 1
H22C H 0.5360 0.4052 -0.1938 0.281 Uiso 0.16(2) 1 calc PR A 1
C25A C 0.377(8) 0.215(8) 0.068(6) 0.17(4) Uani 0.33(7) 1 d PDU B 2
C8A C 0.331(7) 0.299(9) -0.171(6) 0.18(4) Uani 0.29(7) 1 d PDU B 2
H8A H 0.3454 0.2875 -0.1853 0.221 Uiso 0.29(7) 1 calc PR B 2
C30A C 0.282(9) 0.184(13) 0.072(16) 0.14(13) Uani 0.166(17) 1 d PDU B 1
H30A H 0.2789 0.1649 0.0960 0.213 Uiso 0.166(17) 1 calc PR B 1
H30B H 0.2707 0.1682 0.0454 0.213 Uiso 0.166(17) 1 calc PR B 1
H30C H 0.2662 0.1972 0.0801 0.213 Uiso 0.166(17) 1 calc PR B 1
C22A C 0.529(17) 0.247(11) -0.117(14) 0.19(16) Uani 0.16(2) 1 d PDU A 1
H22D H 0.5479 0.2560 -0.0924 0.281 Uiso 0.16(2) 1 calc PR A 1
H22E H 0.5411 0.2389 -0.1412 0.281 Uiso 0.16(2) 1 calc PR A 1
H22F H 0.5030 0.2237 -0.1088 0.281 Uiso 0.16(2) 1 calc PR A 1
C20A C 0.505(6) 0.315(8) -0.099(6) 0.18(4) Uani 0.37(9) 1 d PDU A 2
H20A H 0.5063 0.3191 -0.0686 0.217 Uiso 0.37(9) 1 calc PR A 2
C17A C 0.509(6) 0.311(9) -0.187(6) 0.18(4) Uani 0.37(9) 1 d PDU A 2
C16A C 0.476(6) 0.303(9) -0.166(6) 0.18(4) Uani 0.37(9) 1 d PDU A 2
H16A H 0.4523 0.2953 -0.1840 0.217 Uiso 0.37(9) 1 calc PR A 2
C19A C 0.536(6) 0.317(8) -0.120(6) 0.18(4) Uani 0.37(9) 1 d PDU A 2
O5A O 0.606(4) 0.362(5) -0.194(6) 0.14(3) Uani 0.50 1 d PD A 2
O6A O 0.578(4) 0.288(4) -0.191(5) 0.14(3) Uani 0.50 1 d PD . 2
O10A O 0.156(13) 0.250(9) -0.275(16) 0.22(7) Uani 0.278(19) 1 d P . 2
O9A O 0.236(7) 0.430(6) -0.223(8) 0.11(3) Uani 0.278(19) 1 d PD . 2
O10 O 0.128(5) 0.239(4) -0.212(6) 0.22(7) Uani 0.722(19) 1 d P . 1
O9 O 0.242(3) 0.425(2) -0.250(3) 0.11(3) Uani 0.722(19) 1 d PD . 1
C43 C 0.103(4) 0.155(4) -0.224(6) 0.19(5) Uani 0.63(10) 1 d PDU C 1
C35A C 0.283(5) 0.511(5) -0.229(10) 0.14(8) Uani 0.59(16) 1 d PDU D 2
C34 C 0.304(5) 0.555(4) -0.271(8) 0.14(10) Uani 0.41(16) 1 d PDU D 1
H34 H 0.3295 0.5689 -0.2859 0.165 Uiso 0.41(16) 1 calc PR D 1
C42 C 0.081(4) 0.111(4) -0.224(6) 0.19(5) Uani 0.63(10) 1 d PDU C 1
H42 H 0.0905 0.0964 -0.2076 0.229 Uiso 0.63(10) 1 calc PR C 1
C38A C 0.302(16) 0.496(15) -0.195(19) 0.13(11) Uani 0.15(4) 1 d PDU D 2
H38A H 0.2818 0.4782 -0.1737 0.189 Uiso 0.15(4) 1 calc PR D 2
H38B H 0.3245 0.5194 -0.1796 0.189 Uiso 0.15(4) 1 calc PR D 2
H38C H 0.3136 0.4807 -0.2097 0.189 Uiso 0.15(4) 1 calc PR D 2
C42A C 0.080(5) 0.111(4) -0.277(7) 0.19(5) Uani 0.37(10) 1 d PDU C 2
H42A H 0.0897 0.0968 -0.2942 0.229 Uiso 0.37(10) 1 calc PR C 2
C46 C 0.141(11) 0.17(2) -0.193(14) 0.15(13) Uani 0.16(3) 1 d PDU C 1
H46A H 0.1463 0.1489 -0.1871 0.223 Uiso 0.16(3) 1 calc PR C 1
H46B H 0.1350 0.1806 -0.1659 0.223 Uiso 0.16(3) 1 calc PR C 1
H46C H 0.1643 0.1935 -0.2076 0.223 Uiso 0.16(3) 1 calc PR C 1
C35 C 0.283(5) 0.512(4) -0.271(9) 0.13(9) Uani 0.41(16) 1 d PDU D 1
C34A C 0.304(6) 0.555(5) -0.229(9) 0.14(8) Uani 0.59(16) 1 d PDU D 2
H34A H 0.3293 0.5699 -0.2133 0.173 Uiso 0.59(16) 1 calc PR D 2
C43A C 0.102(6) 0.155(4) -0.277(7) 0.19(5) Uani 0.37(10) 1 d PDU C 2
C38 C 0.308(18) 0.50(2) -0.297(19) 0.13(11) Uani 0.10(4) 1 d PDU D 1
H38D H 0.3088 0.4754 -0.2813 0.189 Uiso 0.10(4) 1 calc PR D 1
H38E H 0.3363 0.5205 -0.3002 0.189 Uiso 0.10(4) 1 calc PR D 1
H38F H 0.2963 0.4883 -0.3259 0.189 Uiso 0.10(4) 1 calc PR D 1
C14A C 0.225(8) 0.258(12) -0.125(16) 0.14(10) Uani 0.177(18) 1 d PDU B 1
H14D H 0.2222 0.2638 -0.0944 0.210 Uiso 0.177(18) 1 calc PR B 1
H14E H 0.2219 0.2306 -0.1268 0.210 Uiso 0.177(18) 1 calc PR B 1
H14F H 0.2042 0.2590 -0.1426 0.210 Uiso 0.177(18) 1 calc PR B 1
C30B C 0.332(17) 0.28(2) 0.11(2) 0.14(13) Uani 0.084(17) 1 d PD B 2
H30D H 0.3515 0.3117 0.1130 0.213 Uiso 0.084(17) 1 calc PR B 2
H30E H 0.3255 0.2707 0.1405 0.213 Uiso 0.084(17) 1 calc PR B 2
H30F H 0.3074 0.2777 0.0963 0.213 Uiso 0.084(17) 1 calc PR B 2
C14C C 0.30(3) 0.295(19) -0.244(10) 0.14(10) Uani 0.073(18) 1 d PDU B 2
H14G H 0.2887 0.2666 -0.2478 0.210 Uiso 0.073(18) 1 calc PR B 2
H14H H 0.3197 0.3132 -0.2602 0.210 Uiso 0.073(18) 1 calc PR B 2
H14I H 0.2721 0.2978 -0.2541 0.210 Uiso 0.073(18) 1 calc PR B 2
C30 C 0.438(11) 0.276(15) 0.117(13) 0.14(13) Uani 0.166(17) 1 d PD B 1
H30G H 0.4449 0.3036 0.1273 0.213 Uiso 0.166(17) 1 calc PR B 1
H30H H 0.4608 0.2778 0.1010 0.213 Uiso 0.166(17) 1 calc PR B 1
H30I H 0.4317 0.2582 0.1424 0.213 Uiso 0.166(17) 1 calc PR B 1
C22B C 0.50(3) 0.30(2) -0.240(12) 0.19(16) Uani 0.09(2) 1 d PD A 2
H22G H 0.4753 0.2759 -0.2450 0.281 Uiso 0.09(2) 1 calc PR A 2
H22H H 0.5207 0.3104 -0.2576 0.281 Uiso 0.09(2) 1 calc PR A 2
H22I H 0.4865 0.3226 -0.2484 0.281 Uiso 0.09(2) 1 calc PR A 2
C30C C 0.390(18) 0.182(15) 0.07(3) 0.14(13) Uani 0.084(17) 1 d PD B 2
H30J H 0.3654 0.1554 0.0748 0.213 Uiso 0.084(17) 1 calc PR B 2
H30K H 0.4086 0.1882 0.0948 0.213 Uiso 0.084(17) 1 calc PR B 2
H30L H 0.4031 0.1821 0.0430 0.213 Uiso 0.084(17) 1 calc PR B 2
C66 C 0.266(13) 0.351(14) -0.102(11) 0.14(10) Uani 0.073(18) 1 d PDU B 2
H66A H 0.2495 0.3323 -0.0781 0.210 Uiso 0.073(18) 1 calc PR B 2
H66B H 0.2474 0.3538 -0.1223 0.210 Uiso 0.073(18) 1 calc PR B 2
H66C H 0.2854 0.3772 -0.0899 0.210 Uiso 0.073(18) 1 calc PR B 2
C22C C 0.578(19) 0.325(19) -0.09(3) 0.19(16) Uani 0.09(2) 1 d PD A 2
H22J H 0.5708 0.2994 -0.0719 0.281 Uiso 0.09(2) 1 calc PR A 2
H22K H 0.5832 0.3461 -0.0649 0.281 Uiso 0.09(2) 1 calc PR A 2
H22L H 0.6018 0.3336 -0.1049 0.281 Uiso 0.09(2) 1 calc PR A 2
C46A C 0.138(19) 0.16(3) -0.311(19) 0.15(13) Uani 0.09(3) 1 d PDU C 2
H46D H 0.1407 0.1863 -0.3309 0.223 Uiso 0.09(3) 1 calc PR C 2
H46E H 0.1313 0.1402 -0.3274 0.223 Uiso 0.09(3) 1 calc PR C 2
H46F H 0.1636 0.1742 -0.2950 0.223 Uiso 0.09(3) 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 0.0180 0.0090 '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'
N N 0.0310 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0490 0.0320 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5490 0.6780 '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
O1 Zn2 O4 116(3) . .
O1 Zn2 O7 114(4) . 10
O4 Zn2 O7 110(5) . 10
O1 Zn2 O9 109(3) . .
O4 Zn2 O9 106(4) . .
O7 Zn2 O9 101(4) 10 .
O8 Zn1 O10 121(7) 9 .
O8 Zn1 O3 101(5) 9 .
O10 Zn1 O3 104(6) . .
O8 Zn1 O1 109(4) 9 .
O10 Zn1 O1 114(6) . .
O3 Zn1 O1 106(3) . .
O2 Zn4 O6 112(5) . 2_655
O2 Zn4 O6 112(5) . 3_665
O6 Zn4 O6 107(5) 2_655 3_665
O2 Zn4 O6 112(5) . .
O6 Zn4 O6 107(5) 2_655 .
O6 Zn4 O6 107(5) 3_665 .
O5A Zn3 O5 102(6) 4_664 .
O5A Zn3 O6A 119(7) 4_664 5_554
O5A Zn3 O2 119(5) 4_664 .
O5 Zn3 O2 100(5) . .
O6A Zn3 O2 113(4) 5_554 .
O6A Zn3 O6 112(6) 5_554 4_664
O5A Zn3 O6 116(7) 4_664 5_554
O10A Zn1A O1 113(10) . .
O1 Zn1A O4A 104(7) . .
O10A Zn1A O8A 114(10) . 10
O1 Zn1A O8A 112(10) . 10
O4A Zn1A O8A 114(10) . 10
O3A Zn2A O7A 102(10) . 9
O3A Zn2A O9A 108(10) . .
O7A Zn2A O9A 109(10) 9 .
O3A Zn2A O1 115(7) . .
O7A Zn2A O1 108(10) 9 .
O9A Zn2A O1 115(7) . .
Zn2 O1 Zn2 112(3) . 6_554
Zn1A O1 Zn1A 116(4) . 6_554
Zn2 O1 Zn1 109.1(7) . 6_554
Zn2 O1 Zn1 109.7(7) 6_554 6_554
Zn2 O1 Zn1 109.7(7) . .
Zn2 O1 Zn1 109.1(7) 6_554 .
Zn1 O1 Zn1 107(3) 6_554 .
Zn1A O1 Zn2A 109.3(17) . .
Zn1A O1 Zn2A 109.4(17) 6_554 .
Zn1A O1 Zn2A 109.4(17) . 6_554
Zn1A O1 Zn2A 109.3(17) 6_554 6_554
Zn2A O1 Zn2A 103(4) . 6_554
Zn4 O2 Zn3 116.6(7) . 2_655
Zn4 O2 Zn3 116.6(7) 4_664 6_654
Zn4 O2 Zn3 116.6(7) 4_664 5_554
Zn3 O2 Zn3 101.6(8) 6_654 5_554
Zn4 O2 Zn3 116.6(7) . 3_665
Zn3 O2 Zn3 101.6(8) 2_655 3_665
Zn4 O2 Zn3 116.6(7) 4_664 4_664
Zn3 O2 Zn3 101.6(8) 6_654 4_664
Zn3 O2 Zn3 101.6(8) 5_554 4_664
Zn4 O2 Zn3 116.6(7) . .
Zn3 O2 Zn3 101.6(8) 2_655 .
Zn3 O2 Zn3 101.6(8) 3_665 .
C13 O4 Zn2 125(9) . .
C29 O7 Zn2 123(10) . 10_556
C35A C36 C35A 120(10) . 6_554
C35 C36 C35 119(10) . 6_554
C35A C36 C37 120(10) . .
C35A C36 C37 120(10) 6_554 .
C35 C36 C37 121(6) . .
C35 C36 C37 121(6) 6_554 .
C9 C10 C11 120.0 . .
C9A C10 C11A 121(10) . .
C9 C10 C13 122(7) . .
C11 C10 C13 118(7) . .
C9A C10 C13 116(10) . .
C11A C10 C13 122(10) . .
C10 C9 C8 120.0 . .
C10 C9 C14 124(10) . .
C8 C9 C14 116(10) . .
C9 C8 C7 120.0 . .
C9 C8 H8 120.0 . .
C7 C8 H8 120.0 . .
C12A C7 C12 62(10) . .
C12 C7 C8 120.0 . .
C12A C7 C8A 121(10) . .
C12A C7 C1 121(10) . .
C12 C7 C1 119(6) . .
C8 C7 C1 121(6) . .
C8A C7 C1 118(10) . .
C7 C12 C11 120.0 . .
C7 C12 H12 120.0 . .
C11 C12 H12 120.0 . .
C12 C11 C10 120.0 . .
C12 C11 C14A 107(10) . .
O5 C21 O6 112(10) . .
O5 C21 O6A 107(10) . .
O5A C21 C18 111(10) . .
O5 C21 C18 123(10) . .
O6 C21 C18 123(10) . .
O6A C21 C18 105(9) . .
C32 C31 C32 119(10) . 2_665
C32 C31 H31 120.6 . .
C32 C31 H31 120.6 2_665 .
C29 O8 Zn1 132(10) . 8
C2 C1 C6 120.0 . .
C2 C1 C7 121(6) . .
C6 C1 C7 119(6) . .
C3 C2 C1 120.0 . .
C3 C2 H2 120.0 . .
C1 C2 H2 120.0 . .
C2 C3 C4 120.0 . .
C2 C3 C15 118(6) . .
C4 C3 C15 122(6) . .
C5 C4 C3 120.0 . .
C5 C4 H4 120.0 . .
C3 C4 H4 120.0 . .
C4 C5 C6 120.0 . .
C4 C5 C23 120(6) . .
C6 C5 C23 120(6) . .
C5 C6 C1 120.0 . .
C5 C6 H6 120.0 . .
C1 C6 H6 120.0 . .
C27A C26 C25A 119(10) . .
C25 C26 C27 120.00(6) . .
C27A C26 C29 123(10) . .
C25A C26 C29 118(10) . .
C25 C26 C29 120(8) . .
C27 C26 C29 120(8) . .
C26 C25 C24 120.00(6) . .
C26 C25 C30 127(10) . .
C24 C25 C30 113(10) . .
C23 C24 C25 120.0 . .
C23 C24 H24 120.0 . .
C25 C24 H24 120.0 . .
C28A C23 C24A 119(10) . .
C24 C23 C28 120.00(7) . .
C28A C23 C5 120(10) . .
C24A C23 C5 120(10) . .
C24 C23 C5 121(7) . .
C28 C23 C5 119(7) . .
C27 C28 C23 120.00(6) . .
C27 C28 H28 120.0 . .
C23 C28 H28 120.0 . .
C28 C27 C26 120.0 . .
C28 C27 C30A 113(10) . .
C26 C27 C30A 127(10) . .
O9A C37 O9 115(10) 6_554 .
O9A C37 O9 115(10) . 6_554
O9 C37 O9 123(10) . 6_554
O9A C37 C36 110(10) . .
O9A C37 C36 110(10) 6_554 .
O9 C37 C36 118(7) . .
O9 C37 C36 118(7) 6_554 .
C31 C32 C31 121(10) . 3_565
C31 C32 C33 119(6) . .
C31 C32 C33 119(6) 3_565 .
O4 C13 O3 127(10) . .
O3A C13 O4A 123(10) . .
O3A C13 C10 111(10) . .
O4 C13 C10 118(10) . .
O3 C13 C10 113(9) . .
O4A C13 C10 123(10) . .
O8A C29 O7A 127(10) . .
O8 C29 O7 126(10) . .
O7A C29 O7 101(10) . .
O8A C29 C26 117(10) . .
O8 C29 C26 117(10) . .
O7A C29 C26 110(10) . .
O7 C29 C26 114(10) . .
C34A C33 C34A 120(10) . 6_554
C34 C33 C34 118(10) . 6_554
C34A C33 C32 120(10) . .
C34A C33 C32 120(10) 6_554 .
C34 C33 C32 121(6) . .
C34 C33 C32 121(6) 6_554 .
C20A C15 C16A 113(10) . .
C20 C15 C16 120.0 . .
C20A C15 C3 120(10) . .
C16A C15 C3 127(10) . .
C20 C15 C3 121(7) . .
C16 C15 C3 119(7) . .
C19 C20 C15 120.0 . .
C19 C20 H20 120.0 . .
C15 C20 H20 120.0 . .
C20 C19 C18 120.0 . .
C20 C19 C22 110(10) . .
C18 C19 C22 130(10) . .
C19A C18 C17A 109(10) . .
C17 C18 C19 120.0 . .
C19A C18 C21 133(10) . .
C17A C18 C21 118(10) . .
C17 C18 C21 122(6) . .
C19 C18 C21 118(6) . .
C18 C17 C16 120.0 . .
C18 C17 C22A 134(10) . .
C16 C17 C22A 106(10) . .
C17 C16 C15 120.0 . .
C17 C16 H16 120.0 . .
C15 C16 H16 120.0 . .
C21 O6 Zn4 131(10) . .
C29 O7A Zn2A 128(10) . 8
C13 O4A Zn1A 136(10) . .
C42 C41 C42 120(10) . 6_554
C42A C41 C42A 120(10) 6_554 .
C42 C41 C40 120(5) . .
C42 C41 C40 120(5) 6_554 .
C42A C41 C40 120(6) 6_554 .
C42A C41 C40 120(6) . .
C41 C40 C39 115(7) . 2
C41 C40 C39 115(7) . .
C39 C40 C39 130(10) 2 .
C40 C39 C40 110(10) 3 .
C40 C39 H39 125.0 3 .
C40 C39 H39 125.0 . .
C43 C44 C43 120(10) . 6_554
C43A C44 C43A 121(10) . 6_554
C43 C44 C45 120(6) . .
C43 C44 C45 120(5) 6_554 .
C43A C44 C45 120(6) . .
C43A C44 C45 120(6) 6_554 .
C29 O8A Zn1A 128(10) . 10_556
O10A C45 O10A 122(10) 6_554 .
O10 C45 C44 108(10) 6_554 .
O10 C45 C44 108(10) . .
O10A C45 C44 119(10) 6_554 .
O10A C45 C44 119(10) . .
C13 O3A Zn2A 125(10) . .
C10 C11A C12A 120(10) . .
C10 C11A C66 121(10) . .
C12A C11A C66 119(10) . .
C25A C24A C23 121(10) . .
C25A C24A H24A 119.5 . .
C23 C24A H24A 119.5 . .
C7 C12A C11A 120(10) . .
C7 C12A H12A 120.2 . .
C11A C12A H12A 120.2 . .
C23 C28A C27A 120(10) . .
C23 C28A H28A 119.8 . .
C27A C28A H28A 119.8 . .
C26 C27A C28A 120(10) . .
C26 C27A C30B 129(10) . .
C28A C27A C30B 111(10) . .
C10 C9A C8A 118(10) . .
C10 C9A C14C 123(10) . .
C8A C9A C14C 119(10) . .
C24A C25A C26 120(10) . .
C24A C25A C30C 106(10) . .
C26 C25A C30C 134(10) . .
C7 C8A C9A 120(10) . .
C7 C8A H8A 120.0 . .
C9A C8A H8A 120.0 . .
C19A C20A C15 118(10) . .
C19A C20A H20A 120.9 . .
C15 C20A H20A 120.9 . .
C16A C17A C18 120(10) . .
C16A C17A C22B 104(10) . .
C18 C17A C22B 135(10) . .
C17A C16A C15 126(10) . .
C17A C16A H16A 116.8 . .
C15 C16A H16A 116.9 . .
C20A C19A C18 132(10) . .
C20A C19A C22C 115(10) . .
C18 C19A C22C 113(10) . .
C21 O5A Zn3 118(10) . 4_664
C21 O6A Zn3 121(9) . 5_554
C45 O10A Zn1A 128(10) . .
C37 O9A Zn2A 122(10) . .
C45 O10 Zn1 121(10) . .
C37 O9 Zn2 131(8) . .
C44 C43 C42 120(8) . .
C44 C43 C46 130(10) . .
C42 C43 C46 110(10) . .
C36 C35A C34A 120(10) . .
C36 C35A C38A 130(10) . .
C34A C35A C38A 108(10) . .
C35 C34 C33 121(8) . .
C35 C34 H34 119.6 . .
C33 C34 H34 119.6 . .
C41 C42 C43 120(7) . .
C41 C42 H42 120.1 . .
C43 C42 H42 120.0 . .
C35A C38A H38A 109.4 . .
C35A C38A H38B 109.5 . .
H38A C38A H38B 109.5 . .
C35A C38A H38C 109.6 . .
H38A C38A H38C 109.5 . .
H38B C38A H38C 109.5 . .
C43A C42A C41 120(8) . .
C43A C42A H42A 119.9 . .
C41 C42A H42A 119.9 . .
C36 C35 C34 121(8) . .
C36 C35 C38 132(10) . .
C34 C35 C38 108(10) . .
C33 C34A C35A 120(10) . .
C33 C34A H34A 120.1 . .
C35A C34A H34A 120.1 . .
C44 C43A C42A 120(8) . .
C44 C43A C46A 139(10) . .
C42A C43A C46A 102(10) . .
C27A C30B H30D 109.6 . .
C27A C30B H30E 109.3 . .
H30D C30B H30E 109.5 . .
C27A C30B H30F 109.5 . .
H30D C30B H30F 109.5 . .
H30E C30B H30F 109.5 . .
C9A C14C H14G 109.7 . .
C9A C14C H14H 109.7 . .
H14G C14C H14H 108.9 . .
C9A C14C H14I 110.6 . .
H14G C14C H14I 108.8 . .
H14H C14C H14I 109.0 . .
C17A C22B H22G 109.3 . .
C17A C22B H22H 110.0 . .
H22G C22B H22H 109.4 . .
C17A C22B H22I 109.2 . .
H22G C22B H22I 109.5 . .
H22H C22B H22I 109.5 . .
C25A C30C H30J 109.4 . .
C25A C30C H30K 109.4 . .
H30J C30C H30K 109.5 . .
C25A C30C H30L 109.6 . .
H30J C30C H30L 109.5 . .
H30K C30C H30L 109.5 . .
C11A C66 H66A 111.9 . .
C11A C66 H66B 111.7 . .
H66A C66 H66B 107.1 . .
C11A C66 H66C 111.7 . .
H66A C66 H66C 107.1 . .
H66B C66 H66C 107.1 . .
C19A C22C H22J 109.8 . .
C19A C22C H22K 109.8 . .
H22J C22C H22K 109.2 . .
C19A C22C H22L 109.5 . .
H22J C22C H22L 109.2 . .
H22K C22C H22L 109.3 . .
C43A C46A H46D 109.5 . .
C43A C46A H46E 109.6 . .
H46D C46A H46E 109.5 . .
C43A C46A H46F 109.4 . .
H46D C46A H46F 109.5 . .
H46E C46A H46F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn2 O1 1.90(4) .
Zn2 O4 1.92(8) .
Zn2 O7 1.94(11) 10
Zn2 O9 1.98(7) .
Zn2 Zn2 3.15(3) 6_554
Zn2 Zn1 3.16(2) 6_554
Zn2 Zn1 3.17(2) .
Zn1 O8 1.87(10) 9
Zn1 O10 1.88(12) .
Zn1 O3 1.96(9) .
Zn1 O1 1.97(4) .
Zn1 Zn2 3.16(2) 6_554
Zn1 Zn1 3.18(3) 6_554
Zn4 O2 1.70(4) .
Zn4 O6 1.97(11) 2_655
Zn4 O6 1.97(11) 3_665
Zn4 O6 1.97(11) .
Zn4 Zn3 1.98(3) 6_654
Zn4 Zn3 1.98(3) 5_554
Zn4 Zn3 1.98(3) 4_664
Zn4 Zn3 3.18(4) 2_655
Zn4 Zn3 3.18(4) 3_665
Zn4 Zn3 3.18(4) .
Zn3 O5A 1.90(11) 4_664
Zn3 O5 1.95(11) .
Zn3 O6A 1.98(11) 5_554
Zn3 Zn4 1.98(3) 4_664
Zn3 O2 2.03(2) .
Zn3 O5 2.18(15) 4_664
Zn3 Zn3 2.26(5) 4_664
Zn3 O6 2.34(13) 4_664
Zn3 O6 2.43(14) 5_554
Zn3 Zn3 2.89(4) 5_554
Zn3 Zn3 3.15(4) 2_655
Zn3 Zn3 3.15(4) 3_665
Zn1A O10A 1.7(3) .
Zn1A O1 1.91(5) .
Zn1A O4A 1.98(16) .
Zn1A O8A 2.0(3) 10
Zn1A Zn2A 3.18(6) .
Zn1A Zn2A 3.18(6) 6_554
Zn1A Zn1A 3.23(9) 6_554
Zn2A O3A 1.91(16) .
Zn2A O7A 1.9(3) 9
Zn2A O9A 1.96(19) .
Zn2A O1 1.99(6) .
Zn2A Zn2A 3.10(9) 6_554
Zn2A Zn1A 3.18(6) 6_554
O1 Zn2 1.90(4) 6_554
O1 Zn1A 1.91(5) 6_554
O1 Zn1 1.97(4) 6_554
O1 Zn2A 1.99(6) 6_554
O2 Zn4 1.70(4) 4_664
O2 Zn3 2.03(2) 2_655
O2 Zn3 2.03(2) 6_654
O2 Zn3 2.03(2) 5_554
O2 Zn3 2.03(2) 3_665
O2 Zn3 2.03(2) 4_664
O4 C13 1.23(11) .
O7 C29 1.31(16) .
O7 Zn2 1.94(11) 10_556
O5 C21 1.30(13) .
O5 Zn3 2.18(15) 4_664
C36 C35A 1.35(19) .
C36 C35A 1.35(19) 6_554
C36 C35 1.37(12) .
C36 C35 1.37(12) 6_554
C36 C37 1.52(17) .
O3 C13 1.29(11) .
C10 C9 1.3900 .
C10 C11 1.3900 .
C10 C9A 1.39(16) .
C10 C11A 1.39(16) .
C10 C13 1.52(13) .
C9 C8 1.3900 .
C9 C14 1.52(18) .
C8 C7 1.3900 .
C8 H8 0.9300 .
C7 C12A 1.38(16) .
C7 C12 1.3900 .
C7 C8A 1.40(16) .
C7 C1 1.50(7) .
C12 C11 1.3900 .
C12 H12 0.9300 .
C11 C14A 1.50(18) .
C21 O5A 1.20(13) .
C21 O6 1.33(13) .
C21 O6A 1.34(13) .
C21 C18 1.51(13) .
C31 C32 1.39(8) .
C31 C32 1.39(8) 2_665
C31 H31 0.9300 .
O8 C29 1.29(17) .
O8 Zn1 1.87(10) 8
C1 C2 1.3900 .
C1 C6 1.3900 .
C2 C3 1.3900 .
C2 H2 0.9300 .
C3 C4 1.3900 .
C3 C15 1.48(7) .
C4 C5 1.3900 .
C4 H4 0.9300 .
C5 C6 1.3900 .
C5 C23 1.50(7) .
C6 H6 0.9300 .
C26 C27A 1.38(15) .
C26 C25A 1.39(16) .
C26 C25 1.3900 .
C26 C27 1.3900 .
C26 C29 1.53(13) .
C25 C24 1.3900 .
C25 C30 1.5(2) .
C24 C23 1.3900 .
C24 H24 0.9300 .
C23 C28A 1.37(15) .
C23 C24A 1.38(15) .
C23 C28 1.3900 .
C28 C27 1.3900 .
C28 H28 0.9300 .
C27 C30A 1.5(2) .
C37 O9A 1.2(2) .
C37 O9A 1.2(2) 6_554
C37 O9 1.23(9) .
C37 O9 1.23(9) 6_554
C32 C31 1.39(8) 3_565
C32 C33 1.51(16) .
C13 O3A 1.20(17) .
C13 O4A 1.35(17) .
C29 O8A 1.1(3) .
C29 O7A 1.3(3) .
C33 C34A 1.35(19) .
C33 C34A 1.35(19) 6_554
C33 C34 1.37(12) .
C33 C34 1.37(12) 6_554
C15 C20A 1.32(15) .
C15 C16A 1.36(15) .
C15 C20 1.3900 .
C15 C16 1.3900 .
C20 C19 1.3900 .
C20 H20 0.9300 .
C19 C18 1.3900 .
C19 C22 1.66(19) .
C18 C19A 1.31(15) .
C18 C17A 1.37(15) .
C18 C17 1.3900 .
C17 C16 1.3900 .
C17 C22A 1.65(19) .
C16 H16 0.9300 .
O6 Zn3 2.34(13) 4_664
O6 Zn3 2.43(14) 5_554
O7A Zn2A 1.9(3) 8
C41 C42 1.40(10) .
C41 C42 1.40(10) 6_554
C41 C42A 1.41(12) 6_554
C41 C42A 1.41(12) .
C41 C40 1.45(15) .
C40 C39 1.49(9) 2
C40 C39 1.49(9) .
C39 C40 1.49(9) 3
C39 H39 0.9300 .
C44 C43 1.41(11) .
C44 C43 1.41(11) 6_554
C44 C43A 1.41(12) .
C44 C43A 1.41(12) 6_554
C44 C45 1.6(3) .
O8A Zn1A 2.0(3) 10_556
C45 O10 1.24(16) 6_554
C45 O10 1.24(16) .
C45 O10A 1.5(4) 6_554
C45 O10A 1.5(4) .
C14 H14A 1.0033 .
C14 H14B 1.0036 .
C14 H14C 1.0023 .
C11A C12A 1.40(19) .
C11A C66 1.51(19) .
C24A C25A 1.38(18) .
C24A H24A 0.9300 .
C12A H12A 0.9300 .
C28A C27A 1.39(18) .
C28A H28A 0.9300 .
C27A C30B 1.5(3) .
C9A C8A 1.42(19) .
C9A C14C 1.52(19) .
C22 H22A 1.0031 .
C22 H22B 1.0034 .
C22 H22C 1.0080 .
C25A C30C 1.5(3) .
C8A H8A 0.9300 .
C30A H30A 0.9601 .
C30A H30B 0.9601 .
C30A H30C 0.9601 .
C22A H22D 0.9606 .
C22A H22E 0.9606 .
C22A H22F 0.9606 .
C20A C19A 1.26(17) .
C20A H20A 0.9300 .
C17A C16A 1.29(17) .
C17A C22B 1.7(2) .
C16A H16A 0.9300 .
C19A C22C 1.7(3) .
O5A Zn3 1.90(11) 4_664
O6A Zn3 1.98(11) 5_554
C43 C42 1.41(13) .
C43 C46 1.5(2) .
C35A C34A 1.4(2) .
C35A C38A 1.5(2) .
C34 C35 1.37(16) .
C34 H34 0.9300 .
C42 H42 0.9300 .
C38A H38A 0.9600 .
C38A H38B 0.9600 .
C38A H38C 0.9600 .
C42A C43A 1.41(17) .
C42A H42A 0.9300 .
C46 H46A 0.9928 .
C46 H46B 0.9938 .
C46 H46C 0.9926 .
C35 C38 1.5(3) .
C34A H34A 0.9300 .
C43A C46A 1.6(3) .
C38 H38D 0.9600 .
C38 H38E 0.9600 .
C38 H38F 0.9600 .
C14A H14D 0.9601 .
C14A H14E 0.9601 .
C14A H14F 0.9601 .
C30B H30D 0.9601 .
C30B H30E 0.9600 .
C30B H30F 0.9601 .
C14C H14G 0.9653 .
C14C H14H 0.9654 .
C14C H14I 0.9659 .
C30 H30G 0.9600 .
C30 H30H 0.9600 .
C30 H30I 0.9600 .
C22B H22G 0.9601 .
C22B H22H 0.9602 .
C22B H22I 0.9601 .
C30C H30J 0.9600 .
C30C H30K 0.9600 .
C30C H30L 0.9600 .
C66 H66A 0.9834 .
C66 H66B 0.9831 .
C66 H66C 0.9831 .
C22C H22J 0.9628 .
C22C H22K 0.9628 .
C22C H22L 0.9627 .
C46A H46D 0.9601 .
C46A H46E 0.9601 .
C46A H46F 0.9601 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O4 Zn2 O1 Zn2 127(4) . 6_554
O7 Zn2 O1 Zn2 -104(4) 10 6_554
O9 Zn2 O1 Zn2 7(3) . 6_554
O4 Zn2 O1 Zn1A -70(4) . .
O7 Zn2 O1 Zn1A 59(4) 10 .
O9 Zn2 O1 Zn1A 171(4) . .
O4 Zn2 O1 Zn1A 39(14) . 6_554
O7 Zn2 O1 Zn1A 168(12) 10 6_554
O9 Zn2 O1 Zn1A -80(13) . 6_554
O4 Zn2 O1 Zn1 -112(4) . 6_554
O7 Zn2 O1 Zn1 17(5) 10 6_554
O9 Zn2 O1 Zn1 129(4) . 6_554
O4 Zn2 O1 Zn1 5(5) . .
O7 Zn2 O1 Zn1 134(4) 10 .
O9 Zn2 O1 Zn1 -114(4) . .
O4 Zn2 O1 Zn2A 64(4) . .
O7 Zn2 O1 Zn2A -167(4) 10 .
O9 Zn2 O1 Zn2A -55(4) . .
O4 Zn2 O1 Zn2A 175(4) . 6_554
O7 Zn2 O1 Zn2A -56(4) 10 6_554
O9 Zn2 O1 Zn2A 56(4) . 6_554
O10A Zn1A O1 Zn2 166(17) . .
O4A Zn1A O1 Zn2 60(7) . .
O8A Zn1A O1 Zn2 -64(11) 10 .
O10A Zn1A O1 Zn2 -100(21) . 6_554
O4A Zn1A O1 Zn2 154(14) . 6_554
O8A Zn1A O1 Zn2 30(17) 10 6_554
O10A Zn1A O1 Zn1A 2(17) . 6_554
O4A Zn1A O1 Zn1A -104(7) . 6_554
O8A Zn1A O1 Zn1A 133(11) 10 6_554
O10A Zn1A O1 Zn1 -62(17) . 6_554
O4A Zn1A O1 Zn1 -168(7) . 6_554
O8A Zn1A O1 Zn1 68(11) 10 6_554
O10A Zn1A O1 Zn1 52(17) . .
O4A Zn1A O1 Zn1 -54(7) . .
O8A Zn1A O1 Zn1 -177(11) 10 .
O10A Zn1A O1 Zn2A 126(17) . .
O4A Zn1A O1 Zn2A 20(8) . .
O8A Zn1A O1 Zn2A -103(11) 10 .
O10A Zn1A O1 Zn2A -122(17) . 6_554
O4A Zn1A O1 Zn2A 132(7) . 6_554
O8A Zn1A O1 Zn2A 9(11) 10 6_554
O8 Zn1 O1 Zn2 105(5) 9 .
O10 Zn1 O1 Zn2 -116(7) . .
O3 Zn1 O1 Zn2 -2(4) . .
O8 Zn1 O1 Zn2 -18(5) 9 6_554
O10 Zn1 O1 Zn2 121(7) . 6_554
O3 Zn1 O1 Zn2 -125(4) . 6_554
O8 Zn1 O1 Zn1A 170(4) 9 .
O10 Zn1 O1 Zn1A -51(7) . .
O3 Zn1 O1 Zn1A 63(4) . .
O8 Zn1 O1 Zn1A -65(5) 9 6_554
O10 Zn1 O1 Zn1A 74(7) . 6_554
O3 Zn1 O1 Zn1A -172(4) . 6_554
O8 Zn1 O1 Zn1 -136(4) 9 6_554
O10 Zn1 O1 Zn1 2(6) . 6_554
O3 Zn1 O1 Zn1 116(3) . 6_554
O8 Zn1 O1 Zn2A 59(4) 9 .
O10 Zn1 O1 Zn2A -163(7) . .
O3 Zn1 O1 Zn2A -49(3) . .
O8 Zn1 O1 Zn2A -32(13) 9 6_554
O10 Zn1 O1 Zn2A 106(14) . 6_554
O3 Zn1 O1 Zn2A -140(12) . 6_554
O3A Zn2A O1 Zn2 -63(9) . .
O7A Zn2A O1 Zn2 -176(9) 9 .
O9A Zn2A O1 Zn2 63(9) . .
O3A Zn2A O1 Zn2 173(9) . 6_554
O7A Zn2A O1 Zn2 60(9) 9 6_554
O9A Zn2A O1 Zn2 -61(9) . 6_554
O3A Zn2A O1 Zn1A -18(10) . .
O7A Zn2A O1 Zn1A -131(9) 9 .
O9A Zn2A O1 Zn1A 108(9) . .
O3A Zn2A O1 Zn1A 110(9) . 6_554
O7A Zn2A O1 Zn1A -3(9) 9 6_554
O9A Zn2A O1 Zn1A -124(9) . 6_554
O3A Zn2A O1 Zn1 -47(16) . 6_554
O7A Zn2A O1 Zn1 -160(14) 9 6_554
O9A Zn2A O1 Zn1 79(15) . 6_554
O3A Zn2A O1 Zn1 61(9) . .
O7A Zn2A O1 Zn1 -51(8) 9 .
O9A Zn2A O1 Zn1 -173(9) . .
O3A Zn2A O1 Zn2A -134(9) . 6_554
O7A Zn2A O1 Zn2A 113(9) 9 6_554
O9A Zn2A O1 Zn2A -8(9) . 6_554
O6 Zn4 O2 Zn4 36(59) 2_655 4_664
O6 Zn4 O2 Zn4 156(59) 3_665 4_664
O6 Zn4 O2 Zn4 -84(59) . 4_664
O6 Zn4 O2 Zn3 15(5) 2_655 2_655
O6 Zn4 O2 Zn3 135(5) 3_665 2_655
O6 Zn4 O2 Zn3 -105(5) . 2_655
O6 Zn4 O2 Zn3 -62(5) 2_655 6_654
O6 Zn4 O2 Zn3 58(5) 3_665 6_654
O6 Zn4 O2 Zn3 178(5) . 6_654
O6 Zn4 O2 Zn3 58(5) 2_655 5_554
O6 Zn4 O2 Zn3 178(5) 3_665 5_554
O6 Zn4 O2 Zn3 -62(5) . 5_554
O6 Zn4 O2 Zn3 -105(5) 2_655 3_665
O6 Zn4 O2 Zn3 15(5) 3_665 3_665
O6 Zn4 O2 Zn3 135(5) . 3_665
O6 Zn4 O2 Zn3 178(5) 2_655 4_664
O6 Zn4 O2 Zn3 -62(5) 3_665 4_664
O6 Zn4 O2 Zn3 58(5) . 4_664
O6 Zn4 O2 Zn3 135(5) 2_655 .
O6 Zn4 O2 Zn3 -105(5) 3_665 .
O6 Zn4 O2 Zn3 15(5) . .
O5A Zn3 O2 Zn4 -76(6) 4_664 4_664
O5 Zn3 O2 Zn4 175(5) . 4_664
O6A Zn3 O2 Zn4 71(5) 5_554 4_664
O5 Zn3 O2 Zn4 -99(4) 4_664 4_664
O6 Zn3 O2 Zn4 -41(4) 4_664 4_664
O6 Zn3 O2 Zn4 42(3) 5_554 4_664
O5A Zn3 O2 Zn4 104(6) 4_664 .
O5 Zn3 O2 Zn4 -5(5) . .
O6A Zn3 O2 Zn4 -109(5) 5_554 .
O5 Zn3 O2 Zn4 81(4) 4_664 .
O6 Zn3 O2 Zn4 139(4) 4_664 .
O6 Zn3 O2 Zn4 -138(3) 5_554 .
O5A Zn3 O2 Zn3 -128(6) 4_664 2_655
O5 Zn3 O2 Zn3 123(5) . 2_655
O6A Zn3 O2 Zn3 19(5) 5_554 2_655
O5 Zn3 O2 Zn3 -151(4) 4_664 2_655
O6 Zn3 O2 Zn3 -94(4) 4_664 2_655
O6 Zn3 O2 Zn3 -10(4) 5_554 2_655
O5A Zn3 O2 Zn3 18(6) 4_664 6_654
O5 Zn3 O2 Zn3 -91(5) . 6_654
O6A Zn3 O2 Zn3 165(5) 5_554 6_654
O5 Zn3 O2 Zn3 -5(4) 4_664 6_654
O6 Zn3 O2 Zn3 52(4) 4_664 6_654
O6 Zn3 O2 Zn3 136(3) 5_554 6_654
O5A Zn3 O2 Zn3 165(6) 4_664 5_554
O5 Zn3 O2 Zn3 56(5) . 5_554
O6A Zn3 O2 Zn3 -48(5) 5_554 5_554
O5 Zn3 O2 Zn3 142(4) 4_664 5_554
O6 Zn3 O2 Zn3 -161(4) 4_664 5_554
O6 Zn3 O2 Zn3 -78(3) 5_554 5_554
O5A Zn3 O2 Zn3 -23(6) 4_664 3_665
O5 Zn3 O2 Zn3 -133(5) . 3_665
O6A Zn3 O2 Zn3 124(5) 5_554 3_665
O5 Zn3 O2 Zn3 -46(4) 4_664 3_665
O6 Zn3 O2 Zn3 11(4) 4_664 3_665
O6 Zn3 O2 Zn3 94(3) 5_554 3_665
O5A Zn3 O2 Zn3 63(6) 4_664 4_664
O5 Zn3 O2 Zn3 -46(5) . 4_664
O6A Zn3 O2 Zn3 -150(5) 5_554 4_664
O5 Zn3 O2 Zn3 40(4) 4_664 4_664
O6 Zn3 O2 Zn3 97(4) 4_664 4_664
O6 Zn3 O2 Zn3 -180(4) 5_554 4_664
O1 Zn2 O4 C13 3(14) . .
O7 Zn2 O4 C13 -129(12) 10 .
O9 Zn2 O4 C13 123(12) . .
O5A Zn3 O5 C21 -152(21) 4_664 .
O6A Zn3 O5 C21 86(21) 5_554 .
O2 Zn3 O5 C21 -30(22) . .
O5 Zn3 O5 C21 -122(24) 4_664 .
O6 Zn3 O5 C21 -130(19) 4_664 .
O6 Zn3 O5 C21 64(23) 5_554 .
O5A Zn3 O5 Zn3 -80(6) 4_664 4_664
O6A Zn3 O5 Zn3 158(5) 5_554 4_664
O2 Zn3 O5 Zn3 43(3) . 4_664
O5 Zn3 O5 Zn3 -49(6) 4_664 4_664
O6 Zn3 O5 Zn3 -57(10) 4_664 4_664
O6 Zn3 O5 Zn3 137(6) 5_554 4_664
O8 Zn1 O3 C13 -125(13) 9 .
O10 Zn1 O3 C13 109(14) . .
O1 Zn1 O3 C13 -12(14) . .
C11 C10 C9 C8 0.0 . .
C9A C10 C9 C8 -71(8) . .
C11A C10 C9 C8 56(8) . .
C13 C10 C9 C8 -177(10) . .
C11 C10 C9 C14 179(24) . .
C9A C10 C9 C14 108(25) . .
C11A C10 C9 C14 -125(25) . .
C13 C10 C9 C14 2(25) . .
C10 C9 C8 C7 0.00(8) . .
C14 C9 C8 C7 -179(22) . .
C9 C8 C7 C12A -56(9) . .
C9 C8 C7 C12 0.0 . .
C9 C8 C7 C8A 70(8) . .
C9 C8 C7 C1 178(9) . .
C12A C7 C12 C11 70(8) . .
C8 C7 C12 C11 0.0 . .
C8A C7 C12 C11 -57(9) . .
C1 C7 C12 C11 -178(9) . .
C7 C12 C11 C10 0.00(8) . .
C7 C12 C11 C14A -177(21) . .
C9 C10 C11 C12 0.0 . .
C9A C10 C11 C12 58(9) . .
C11A C10 C11 C12 -69(8) . .
C13 C10 C11 C12 177(10) . .
C9 C10 C11 C14A 176(28) . .
C9A C10 C11 C14A -126(29) . .
C11A C10 C11 C14A 106(29) . .
C13 C10 C11 C14A -7(29) . .
Zn3 O5 C21 O5A 108(21) . .
Zn3 O5 C21 O5A 47(9) 4_664 .
Zn3 O5 C21 O6 42(26) . .
Zn3 O5 C21 O6 -20(14) 4_664 .
Zn3 O5 C21 O6A -34(25) . .
Zn3 O5 C21 O6A -96(12) 4_664 .
Zn3 O5 C21 C18 -156(13) . .
Zn3 O5 C21 C18 143(9) 4_664 .
C12A C7 C1 C2 -144(14) . .
C12 C7 C1 C2 144(7) . .
C8 C7 C1 C2 -34(10) . .
C8A C7 C1 C2 40(15) . .
C12A C7 C1 C6 35(15) . .
C12 C7 C1 C6 -37(10) . .
C8 C7 C1 C6 145(7) . .
C8A C7 C1 C6 -141(13) . .
C6 C1 C2 C3 0.0 . .
C7 C1 C2 C3 179(8) . .
C1 C2 C3 C4 0.0 . .
C1 C2 C3 C15 178(9) . .
C2 C3 C4 C5 0.0 . .
C15 C3 C4 C5 -178(9) . .
C3 C4 C5 C6 0.0 . .
C3 C4 C5 C23 179(8) . .
C4 C5 C6 C1 0.0 . .
C23 C5 C6 C1 -179(8) . .
C2 C1 C6 C5 0.0 . .
C7 C1 C6 C5 -179(8) . .
C27A C26 C25 C24 -59(9) . .
C25A C26 C25 C24 67(8) . .
C27 C26 C25 C24 0.00(6) . .
C29 C26 C25 C24 178(10) . .
C27A C26 C25 C30 123(27) . .
C25A C26 C25 C30 -111(27) . .
C27 C26 C25 C30 -178(25) . .
C29 C26 C25 C30 0(27) . .
C26 C25 C24 C23 0.0 . .
C30 C25 C24 C23 178(22) . .
C25 C24 C23 C28A 59(8) . .
C25 C24 C23 C24A -67(8) . .
C25 C24 C23 C28 0.0 . .
C25 C24 C23 C5 -180(8) . .
C4 C5 C23 C28A 140(14) . .
C6 C5 C23 C28A -42(16) . .
C4 C5 C23 C24A -41(13) . .
C6 C5 C23 C24A 138(11) . .
C4 C5 C23 C24 39(10) . .
C6 C5 C23 C24 -142(7) . .
C4 C5 C23 C28 -141(7) . .
C6 C5 C23 C28 38(9) . .
C28A C23 C28 C27 -67(8) . .
C24A C23 C28 C27 59(8) . .
C24 C23 C28 C27 0.00(5) . .
C5 C23 C28 C27 180(8) . .
C23 C28 C27 C26 0.0 . .
C23 C28 C27 C30A -179(21) . .
C27A C26 C27 C28 66(8) . .
C25A C26 C27 C28 -59(8) . .
C25 C26 C27 C28 0.0 . .
C29 C26 C27 C28 -178(10) . .
C27A C26 C27 C30A -115(26) . .
C25A C26 C27 C30A 120(26) . .
C25 C26 C27 C30A 179(24) . .
C29 C26 C27 C30A 1(26) . .
C35A C36 C37 O9A 14(19) . .
C35A C36 C37 O9A -166(19) 6_554 .
C35 C36 C37 O9A 78(20) . .
C35 C36 C37 O9A -102(20) 6_554 .
C35A C36 C37 O9A -166(19) . 6_554
C35A C36 C37 O9A 14(19) 6_554 6_554
C35 C36 C37 O9A -102(20) . 6_554
C35 C36 C37 O9A 78(20) 6_554 6_554
C35A C36 C37 O9 -31(14) . .
C35A C36 C37 O9 149(14) 6_554 .
C35 C36 C37 O9 33(15) . .
C35 C36 C37 O9 -147(15) 6_554 .
C35A C36 C37 O9 149(14) . 6_554
C35A C36 C37 O9 -31(14) 6_554 6_554
C35 C36 C37 O9 -147(15) . 6_554
C35 C36 C37 O9 33(15) 6_554 6_554
C32 C31 C32 C31 0.0 2_665 3_565
C32 C31 C32 C33 180.0 2_665 .
Zn2 O4 C13 O3A -78(14) . .
Zn2 O4 C13 O3 -17(22) . .
Zn2 O4 C13 O4A 60(14) . .
Zn2 O4 C13 C10 -179(8) . .
Zn1 O3 C13 O3A 75(16) . .
Zn1 O3 C13 O4 24(23) . .
Zn1 O3 C13 O4A -49(16) . .
Zn1 O3 C13 C10 -174(8) . .
C9 C10 C13 O3A -69(19) . .
C11 C10 C13 O3A 114(17) . .
C9A C10 C13 O3A -143(20) . .
C11A C10 C13 O3A 41(21) . .
C9 C10 C13 O4 0(17) . .
C11 C10 C13 O4 -176(11) . .
C9A C10 C13 O4 -73(18) . .
C11A C10 C13 O4 110(16) . .
C9 C10 C13 O3 -164(10) . .
C11 C10 C13 O3 19(15) . .
C9A C10 C13 O3 123(16) . .
C11A C10 C13 O3 -54(16) . .
C9 C10 C13 O4A 93(17) . .
C11 C10 C13 O4A -84(17) . .
C9A C10 C13 O4A 19(21) . .
C11A C10 C13 O4A -157(17) . .
Zn1 O8 C29 O8A -77(21) 8 .
Zn1 O8 C29 O7A 68(19) 8 .
Zn1 O8 C29 O7 -25(25) 8 .
Zn1 O8 C29 C26 174(9) 8 .
Zn2 O7 C29 O8A 70(19) 10_556 .
Zn2 O7 C29 O8 25(21) 10_556 .
Zn2 O7 C29 O7A -56(17) 10_556 .
Zn2 O7 C29 C26 -174(7) 10_556 .
C27A C26 C29 O8A 34(32) . .
C25A C26 C29 O8A -148(28) . .
C25 C26 C29 O8A 134(25) . .
C27 C26 C29 O8A -48(30) . .
C27A C26 C29 O8 106(19) . .
C25A C26 C29 O8 -76(18) . .
C25 C26 C29 O8 -154(11) . .
C27 C26 C29 O8 24(17) . .
C27A C26 C29 O7A -169(20) . .
C25A C26 C29 O7A 9(23) . .
C25 C26 C29 O7A -69(20) . .
C27 C26 C29 O7A 109(17) . .
C27A C26 C29 O7 -57(19) . .
C25A C26 C29 O7 121(17) . .
C25 C26 C29 O7 43(14) . .
C27 C26 C29 O7 -139(10) . .
C31 C32 C33 C34A 33(12) . .
C31 C32 C33 C34A -147(12) 3_565 .
C31 C32 C33 C34A -147(12) . 6_554
C31 C32 C33 C34A 33(12) 3_565 6_554
C31 C32 C33 C34 -33(13) . .
C31 C32 C33 C34 147(13) 3_565 .
C31 C32 C33 C34 147(13) . 6_554
C31 C32 C33 C34 -33(13) 3_565 6_554
C2 C3 C15 C20A 155(12) . .
C4 C3 C15 C20A -27(15) . .
C2 C3 C15 C16A -27(20) . .
C4 C3 C15 C16A 151(17) . .
C2 C3 C15 C20 40(11) . .
C4 C3 C15 C20 -142(8) . .
C2 C3 C15 C16 -142(7) . .
C4 C3 C15 C16 36(11) . .
C20A C15 C20 C19 49(8) . .
C16A C15 C20 C19 -67(9) . .
C16 C15 C20 C19 0.0 . .
C3 C15 C20 C19 177(10) . .
C15 C20 C19 C18 0.0 . .
C15 C20 C19 C22 -177(18) . .
C20 C19 C18 C19A -42(10) . .
C22 C19 C18 C19A 134(24) . .
C20 C19 C18 C17A 70(9) . .
C22 C19 C18 C17A -113(24) . .
C20 C19 C18 C17 0.0 . .
C22 C19 C18 C17 177(23) . .
C20 C19 C18 C21 175(9) . .
C22 C19 C18 C21 -8(24) . .
O5A C21 C18 C19A -88(20) . .
O5 C21 C18 C19A -154(20) . .
O6 C21 C18 C19A 7(20) . .
O6A C21 C18 C19A 84(18) . .
O5A C21 C18 C17A 97(20) . .
O5 C21 C18 C17A 31(21) . .
O6 C21 C18 C17A -168(18) . .
O6A C21 C18 C17A -91(18) . .
O5A C21 C18 C17 -149(13) . .
O5 C21 C18 C17 145(14) . .
O6 C21 C18 C17 -54(15) . .
O6A C21 C18 C17 23(15) . .
O5A C21 C18 C19 36(17) . .
O5 C21 C18 C19 -30(18) . .
O6 C21 C18 C19 131(12) . .
O6A C21 C18 C19 -152(11) . .
C19A C18 C17 C16 63(10) . .
C17A C18 C17 C16 -49(10) . .
C19 C18 C17 C16 0.0 . .
C21 C18 C17 C16 -175(10) . .
C19A C18 C17 C22A -118(14) . .
C17A C18 C17 C22A 129(14) . .
C19 C18 C17 C22A 179(10) . .
C21 C18 C17 C22A 4(14) . .
C18 C17 C16 C15 0.0 . .
C22A C17 C16 C15 -179(7) . .
C20A C15 C16 C17 -70(9) . .
C16A C15 C16 C17 49(10) . .
C20 C15 C16 C17 0.0 . .
C3 C15 C16 C17 -178(10) . .
O5A C21 O6 Zn4 -72(16) . .
O5 C21 O6 Zn4 -20(21) . .
O6A C21 O6 Zn4 82(14) . .
C18 C21 O6 Zn4 178(9) . .
O5A C21 O6 Zn3 -34(10) . 4_664
O5 C21 O6 Zn3 18(13) . 4_664
O6A C21 O6 Zn3 119(8) . 4_664
C18 C21 O6 Zn3 -144(9) . 4_664
O5A C21 O6 Zn3 -117(10) . 5_554
O5 C21 O6 Zn3 -64(13) . 5_554
O6A C21 O6 Zn3 37(8) . 5_554
C18 C21 O6 Zn3 133(9) . 5_554
O2 Zn4 O6 C21 -5(16) . .
O6 Zn4 O6 C21 -128(16) 2_655 .
O6 Zn4 O6 C21 118(17) 3_665 .
O2 Zn4 O6 Zn3 -54(3) . 4_664
O6 Zn4 O6 Zn3 -178(5) 2_655 4_664
O6 Zn4 O6 Zn3 69(7) 3_665 4_664
O2 Zn4 O6 Zn3 57(3) . 5_554
O6 Zn4 O6 Zn3 -66(6) 2_655 5_554
O6 Zn4 O6 Zn3 180(5) 3_665 5_554
O8A C29 O7A Zn2A -38(43) . 8
O8 C29 O7A Zn2A -77(22) . 8
O7 C29 O7A Zn2A 48(25) . 8
C26 C29 O7A Zn2A 168(16) . 8
O3A C13 O4A Zn1A -22(34) . .
O4 C13 O4A Zn1A -66(22) . .
O3 C13 O4A Zn1A 63(22) . .
C10 C13 O4A Zn1A 179(14) . .
O10A Zn1A O4A C13 -123(28) . .
O1 Zn1A O4A C13 -6(25) . .
O8A Zn1A O4A C13 115(24) 10 .
C42 C41 C40 C39 141(9) . 2
C42 C41 C40 C39 -39(9) 6_554 2
C42A C41 C40 C39 41(12) 6_554 2
C42A C41 C40 C39 -139(12) . 2
C42 C41 C40 C39 -39(9) . .
C42 C41 C40 C39 141(9) 6_554 .
C42A C41 C40 C39 -139(12) 6_554 .
C42A C41 C40 C39 41(12) . .
C41 C40 C39 C40 180.0 . 3
C39 C40 C39 C40 0.0 2 3
O8 C29 O8A Zn1A 73(28) . 10_556
O7A C29 O8A Zn1A 29(51) . 10_556
O7 C29 O8A Zn1A -67(30) . 10_556
C26 C29 O8A Zn1A -179(17) . 10_556
C43 C44 C45 O10 145(13) . 6_554
C43 C44 C45 O10 -35(13) 6_554 6_554
C43A C44 C45 O10 64(15) . 6_554
C43A C44 C45 O10 -116(15) 6_554 6_554
C43 C44 C45 O10 -35(13) . .
C43 C44 C45 O10 145(13) 6_554 .
C43A C44 C45 O10 -116(15) . .
C43A C44 C45 O10 64(15) 6_554 .
C43 C44 C45 O10A -107(20) . 6_554
C43 C44 C45 O10A 73(20) 6_554 6_554
C43A C44 C45 O10A 172(22) . 6_554
C43A C44 C45 O10A -8(22) 6_554 6_554
C43 C44 C45 O10A 73(20) . .
C43 C44 C45 O10A -107(20) 6_554 .
C43A C44 C45 O10A -8(22) . .
C43A C44 C45 O10A 172(22) 6_554 .
O4 C13 O3A Zn2A 78(20) . .
O3 C13 O3A Zn2A -58(21) . .
O4A C13 O3A Zn2A 27(33) . .
C10 C13 O3A Zn2A -171(14) . .
O7A Zn2A O3A C13 109(24) 9 .
O9A Zn2A O3A C13 -136(23) . .
O1 Zn2A O3A C13 -7(27) . .
C9 C10 C11A C12A -57(12) . .
C11 C10 C11A C12A 69(11) . .
C9A C10 C11A C12A -1(16) . .
C13 C10 C11A C12A 175(13) . .
C9 C10 C11A C66 123(10) . .
C11 C10 C11A C66 -111(10) . .
C9A C10 C11A C66 179(14) . .
C13 C10 C11A C66 -4(12) . .
C28A C23 C24A C25A 0(17) . .
C24 C23 C24A C25A 67(14) . .
C28 C23 C24A C25A -60(14) . .
C5 C23 C24A C25A -180(14) . .
C12 C7 C12A C11A -71(13) . .
C8 C7 C12A C11A 55(14) . .
C8A C7 C12A C11A -3(22) . .
C1 C7 C12A C11A -179(12) . .
C10 C11A C12A C7 2(19) . .
C66 C11A C12A C7 -178(16) . .
C24A C23 C28A C27A 1(25) . .
C24 C23 C28A C27A -58(20) . .
C28 C23 C28A C27A 68(19) . .
C5 C23 C28A C27A -180(17) . .
C25A C26 C27A C28A 3(27) . .
C25 C26 C27A C28A 61(20) . .
C27 C26 C27A C28A -66(19) . .
C29 C26 C27A C28A -179(18) . .
C25A C26 C27A C30B 179(27) . .
C25 C26 C27A C30B -123(29) . .
C27 C26 C27A C30B 110(29) . .
C29 C26 C27A C30B -3(34) . .
C23 C28A C27A C26 -2(32) . .
C23 C28A C27A C30B -179(22) . .
C9 C10 C9A C8A 69(17) . .
C11 C10 C9A C8A -56(18) . .
C11A C10 C9A C8A 0(23) . .
C13 C10 C9A C8A -176(16) . .
C9 C10 C9A C14C -111(25) . .
C11 C10 C9A C14C 124(24) . .
C11A C10 C9A C14C 180(19) . .
C13 C10 C9A C14C 3(28) . .
C23 C24A C25A C26 1(24) . .
C23 C24A C25A C30C 180(17) . .
C27A C26 C25A C24A -2(25) . .
C25 C26 C25A C24A -68(16) . .
C27 C26 C25A C24A 58(16) . .
C29 C26 C25A C24A 180(15) . .
C27A C26 C25A C30C 179(29) . .
C25 C26 C25A C30C 113(33) . .
C27 C26 C25A C30C -120(32) . .
C29 C26 C25A C30C 1(36) . .
C12A C7 C8A C9A 2(26) . .
C12 C7 C8A C9A 57(19) . .
C8 C7 C8A C9A -69(18) . .
C1 C7 C8A C9A 179(16) . .
C10 C9A C8A C7 -1(29) . .
C14C C9A C8A C7 179(21) . .
C16A C15 C20A C19A -3(19) . .
C20 C15 C20A C19A -56(15) . .
C16 C15 C20A C19A 69(14) . .
C3 C15 C20A C19A 175(15) . .
C19A C18 C17A C16A 1(29) . .
C17 C18 C17A C16A 48(25) . .
C19 C18 C17A C16A -77(23) . .
C21 C18 C17A C16A 177(20) . .
C19A C18 C17A C22B -174(30) . .
C17 C18 C17A C22B -127(32) . .
C19 C18 C17A C22B 108(34) . .
C21 C18 C17A C22B 2(36) . .
C18 C17A C16A C15 6(41) . .
C22B C17A C16A C15 -177(26) . .
C20A C15 C16A C17A -5(32) . .
C20 C15 C16A C17A 72(26) . .
C16 C15 C16A C17A -56(27) . .
C3 C15 C16A C17A 177(22) . .
C15 C20A C19A C18 12(27) . .
C15 C20A C19A C22C -175(15) . .
C17A C18 C19A C20A -11(26) . .
C17 C18 C19A C20A -88(22) . .
C19 C18 C19A C20A 41(21) . .
C21 C18 C19A C20A 174(17) . .
C17A C18 C19A C22C 177(16) . .
C17 C18 C19A C22C 99(14) . .
C19 C18 C19A C22C -131(12) . .
C21 C18 C19A C22C 1(13) . .
O5 C21 O5A Zn3 -69(13) . 4_664
O6 C21 O5A Zn3 51(15) . 4_664
O6A C21 O5A Zn3 7(36) . 4_664
C18 C21 O5A Zn3 174(9) . 4_664
O5A C21 O6A Zn3 -10(34) . 5_554
O5 C21 O6A Zn3 50(17) . 5_554
O6 C21 O6A Zn3 -58(12) . 5_554
C18 C21 O6A Zn3 -178(9) . 5_554
O10 C45 O10A Zn1A 85(32) 6_554 .
O10 C45 O10A Zn1A -62(34) . .
O10A C45 O10A Zn1A 3(23) 6_554 .
C44 C45 O10A Zn1A -177(23) . .
O1 Zn1A O10A C45 -5(39) . .
O4A Zn1A O10A C45 104(33) . .
O8A Zn1A O10A C45 -134(31) 10 .
O9A C37 O9A Zn2A -12(13) 6_554 .
O9 C37 O9A Zn2A -82(20) . .
O9 C37 O9A Zn2A 31(23) 6_554 .
C36 C37 O9A Zn2A 168(13) . .
O3A Zn2A O9A C37 153(20) . .
O7A Zn2A O9A C37 -98(22) 9 .
O1 Zn2A O9A C37 23(24) . .
O10 C45 O10 Zn1 3(10) 6_554 .
O10A C45 O10 Zn1 -63(17) 6_554 .
O10A C45 O10 Zn1 60(19) . .
C44 C45 O10 Zn1 -177(10) . .
O8 Zn1 O10 C45 127(14) 9 .
O3 Zn1 O10 C45 -121(14) . .
O1 Zn1 O10 C45 -6(17) . .
O9A C37 O9 Zn2 104(21) . .
O9A C37 O9 Zn2 -33(15) 6_554 .
O9 C37 O9 Zn2 14(6) 6_554 .
C36 C37 O9 Zn2 -166(6) . .
O1 Zn2 O9 C37 -24(10) . .
O4 Zn2 O9 C37 -150(9) . .
O7 Zn2 O9 C37 96(10) 10 .
C43 C44 C43 C42 1(10) 6_554 .
C43A C44 C43 C42 -67(14) . .
C43A C44 C43 C42 61(14) 6_554 .
C45 C44 C43 C42 -179(10) . .
C43 C44 C43 C46 180(14) 6_554 .
C43A C44 C43 C46 113(16) . .
C43A C44 C43 C46 -120(16) 6_554 .
C45 C44 C43 C46 0(14) . .
C35A C36 C35A C34A 1(15) 6_554 .
C35 C36 C35A C34A 73(21) . .
C35 C36 C35A C34A -50(20) 6_554 .
C37 C36 C35A C34A -179(15) . .
C35A C36 C35A C38A 163(43) 6_554 .
C35 C36 C35A C38A -125(43) . .
C35 C36 C35A C38A 112(42) 6_554 .
C37 C36 C35A C38A -17(43) . .
C34A C33 C34 C35 72(17) . .
C34A C33 C34 C35 -53(16) 6_554 .
C34 C33 C34 C35 0(10) 6_554 .
C32 C33 C34 C35 180(10) . .
C42 C41 C42 C43 1(10) 6_554 .
C42A C41 C42 C43 -59(14) 6_554 .
C42A C41 C42 C43 67(14) . .
C40 C41 C42 C43 -179(10) . .
C44 C43 C42 C41 -1(20) . .
C46 C43 C42 C41 179(15) . .
C42 C41 C42A C43A -68(11) . .
C42 C41 C42A C43A 59(10) 6_554 .
C42A C41 C42A C43A 0(6) 6_554 .
C40 C41 C42A C43A 180(6) . .
C35A C36 C35 C34 -73(17) . .
C35A C36 C35 C34 51(16) 6_554 .
C35 C36 C35 C34 0(10) 6_554 .
C37 C36 C35 C34 180(10) . .
C35A C36 C35 C38 107(31) . .
C35A C36 C35 C38 -128(30) 6_554 .
C35 C36 C35 C38 -180(30) 6_554 .
C37 C36 C35 C38 0(30) . .
C33 C34 C35 C36 1(21) . .
C33 C34 C35 C38 -180(16) . .
C34A C33 C34A C35A 1(15) 6_554 .
C34 C33 C34A C35A -70(19) . .
C34 C33 C34A C35A 53(20) 6_554 .
C32 C33 C34A C35A -179(15) . .
C36 C35A C34A C33 -3(30) . .
C38A C35A C34A C33 -168(32) . .
C43 C44 C43A C42A 66(10) . .
C43 C44 C43A C42A -60(10) 6_554 .
C43A C44 C43A C42A 0(6) 6_554 .
C45 C44 C43A C42A 180(6) . .
C43 C44 C43A C46A -114(29) . .
C43 C44 C43A C46A 120(29) 6_554 .
C43A C44 C43A C46A 179(29) 6_554 .
C45 C44 C43A C46A -1(29) . .
C41 C42A C43A C44 1(12) . .
C41 C42A C43A C46A -179(20) . .
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 -0.006 -0.001 22926 4876 ' '
