#------------------------------------------------------------------------------
#$Date: 2016-03-22 22:15:30 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179036 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/34/4123447.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_4123447
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         'C78 H30 O13 Zn4'
_chemical_formula_sum            'C78 H30 O13 Zn4'
_chemical_formula_weight         1436.50
_chemical_name_common            MOF-177-G
_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            8
_cell_length_a                   36.780(13)
_cell_length_b                   36.780(13)
_cell_length_c                   29.900(11)
_cell_measurement_reflns_used    9976
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      17.375
_cell_measurement_theta_min      2.92
_cell_volume                     35029(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      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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_wavelength     0.77490
_diffrn_reflns_av_R_equivalents  0.1058
_diffrn_reflns_av_sigmaI/netI    0.0888
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            72223
_diffrn_reflns_theta_full        18.92
_diffrn_reflns_theta_max         18.92
_diffrn_reflns_theta_min         2.89
_exptl_absorpt_coefficient_mu    0.712
_exptl_absorpt_correction_T_max  0.9322
_exptl_absorpt_correction_T_min  0.8826
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.545
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5776
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.346
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.309
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     648
_refine_ls_number_reflns         7152
_refine_ls_number_restraints     1589
_refine_ls_restrained_S_all      1.362
_refine_ls_R_factor_all          0.1500
_refine_ls_R_factor_gt           0.1247
_refine_ls_shift/su_max          0.126
_refine_ls_shift/su_mean         0.003
_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          0.3228
_refine_ls_wR_factor_ref         0.3440
_reflns_number_gt                4778
_reflns_number_total             7152
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja512311a_si_006.cif
_cod_data_source_block           MOF-177-G
_cod_depositor_comments
'Adding full bibliography for 4123443--4123455.cif.'
_cod_original_cell_volume        35028(22)
_cod_database_code               4123447
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
Zn3 Zn 0.66118(8) 0.28202(8) 0.28189(9) 0.1793(12) Uani 0.50 1 d PD . .
Zn4 Zn 0.6667 0.3333 0.30556(17) 0.1505(15) Uani 0.50 3 d SPD . .
O2 O 0.6667 0.3333 0.2500 0.182(7) Uani 1 6 d S . .
Zn1 Zn 1.14108(6) 0.29865(5) 0.30174(5) 0.1931(10) Uani 0.8146(19) 1 d PD . 1
Zn2 Zn 1.14236(5) 0.36761(5) 0.23962(5) 0.1606(9) Uani 0.8146(19) 1 d PD . 1
Zn2A Zn 1.1644(3) 0.3710(2) 0.2933(3) 0.209(4) Uani 0.1854(19) 1 d PD . 2
Zn1A Zn 1.1120(3) 0.3016(2) 0.2234(2) 0.1931(10) Uani 0.1854(19) 1 d PD . 2
O1 O 1.16768(11) 0.3354(2) 0.2500 0.136(2) Uani 1 2 d S . .
O5 O 0.7093(4) 0.2971(4) 0.3176(5) 0.228(5) Uani 0.50 1 d PD A 1
O6 O 0.7539(4) 0.3654(4) 0.3133(5) 0.228(5) Uani 0.50 1 d PD A 1
O5A O 0.7147(4) 0.3278(6) 0.3289(4) 0.228(5) Uani 0.50 1 d PD A 2
O6A O 0.7527(4) 0.3401(6) 0.2684(3) 0.228(5) Uani 0.50 1 d PD A 2
O8 O 0.8941(6) 0.2143(14) 0.6640(12) 0.222(3) Uani 0.1854(19) 1 d PD . 1
O7 O 0.8270(4) 0.1918(13) 0.6533(12) 0.222(3) Uani 0.1854(19) 1 d PD . 1
O7A O 0.8575(4) 0.1784(3) 0.6486(3) 0.222(3) Uani 0.8146(19) 1 d PD . 2
O8A O 0.8717(4) 0.2397(3) 0.6756(3) 0.222(3) Uani 0.8146(19) 1 d PD . 2
O3 O 1.0957(3) 0.3075(3) 0.3214(3) 0.221(3) Uani 0.8146(19) 1 d PD . 1
O4 O 1.0954(3) 0.3554(3) 0.2776(4) 0.221(3) Uani 0.8146(19) 1 d PD . 1
O4A O 1.1100(5) 0.3596(8) 0.3178(11) 0.221(3) Uani 0.1854(19) 1 d PD . 2
O3A O 1.0759(7) 0.3098(11) 0.2682(9) 0.221(3) Uani 0.1854(19) 1 d PD . 2
O10 O 1.18289(13) 0.4256(2) 0.2504(5) 0.228(5) Uani 0.8146(19) 1 d PD . 1
O10A O 1.1867(5) 0.4256(3) 0.2679(11) 0.228(5) Uani 0.1854(19) 1 d PD . 2
O9 O 1.1167(4) 0.2402(3) 0.28656(7) 0.279(7) Uani 0.8146(19) 1 d PD . 1
O9A O 1.0930(7) 0.2402(3) 0.2344(19) 0.279(7) Uani 0.1854(19) 1 d PD . 2
C14 C 0.8693(3) 0.3053(4) 0.4047(3) 0.267(6) Uani 1 1 d GDU . .
C15 C 0.8631(3) 0.2898(3) 0.4481(3) 0.243(6) Uani 1 1 d GU . .
H15 H 0.8393 0.2848 0.4639 0.291 Uiso 1 1 calc R . .
C16 C 0.8925(3) 0.2817(3) 0.4679(2) 0.244(6) Uani 1 1 d GDU . .
C17 C 0.9282(3) 0.2892(3) 0.4443(3) 0.253(6) Uani 1 1 d GU . .
H17 H 0.9479 0.2838 0.4575 0.304 Uiso 1 1 calc R . .
C12 C 0.9344(3) 0.3047(3) 0.4009(3) 0.263(6) Uani 1 1 d GDU . .
C13 C 0.9050(3) 0.3128(3) 0.3811(2) 0.268(7) Uani 1 1 d GU . .
H13 H 0.9091 0.3232 0.3521 0.322 Uiso 1 1 calc R . .
C18 C 0.8359(5) 0.3099(7) 0.3779(5) 0.369(9) Uani 1 1 d DU B .
C23 C 0.8260(5) 0.3374(6) 0.3924(6) 0.418(9) Uani 1 1 d DU . .
C22 C 0.7959(6) 0.3438(6) 0.3703(6) 0.404(9) Uani 1 1 d DU C .
C21 C 0.7774(6) 0.3225(7) 0.3331(6) 0.339(7) Uani 1 1 d DU . .
C20 C 0.7842(8) 0.2882(8) 0.3200(7) 0.409(9) Uani 1 1 d DU B .
C19 C 0.8109(8) 0.2811(8) 0.3422(8) 0.438(10) Uani 1 1 d DU . .
C24 C 0.8273(13) 0.2554(14) 0.3223(14) 0.480(14) Uani 0.50 1 d PDU B -1
H24 H 0.8494 0.2540 0.3355 0.576 Uiso 0.50 1 calc PR B -1
C25 C 0.8094(15) 0.2341(13) 0.2849(13) 0.491(15) Uani 0.50 1 d PDU B -1
H25 H 0.8178 0.2161 0.2731 0.589 Uiso 0.50 1 calc PR B -1
C26 C 0.7778(18) 0.2386(17) 0.2628(15) 0.467(15) Uani 0.50 1 d PDU B -1
H26 H 0.7643 0.2216 0.2382 0.560 Uiso 0.50 1 calc PR B -1
C27 C 0.7670(13) 0.2664(14) 0.2761(12) 0.441(13) Uani 0.50 1 d PDU B -1
H27 H 0.7493 0.2721 0.2590 0.529 Uiso 0.50 1 calc PR B -1
C27A C 0.7878(13) 0.3752(14) 0.3914(12) 0.452(14) Uani 0.50 1 d PDU C -2
H27A H 0.7716 0.3841 0.3761 0.542 Uiso 0.50 1 calc PR C -2
C26A C 0.8025(14) 0.3912(14) 0.4310(13) 0.497(16) Uani 0.50 1 d PDU C -2
H26A H 0.7911 0.4050 0.4467 0.597 Uiso 0.50 1 calc PR C -2
C25A C 0.8377(15) 0.3873(14) 0.4506(12) 0.502(17) Uani 0.50 1 d PDU C -2
H25A H 0.8509 0.4007 0.4771 0.602 Uiso 0.50 1 calc PR C -2
C24A C 0.8490(12) 0.3633(14) 0.4281(12) 0.482(14) Uani 0.50 1 d PDU C -2
H24A H 0.8736 0.3639 0.4365 0.578 Uiso 0.50 1 calc PR C -2
C29 C 0.8847(5) 0.2642(6) 0.5140(4) 0.267(6) Uani 1 1 d DU H .
C30 C 0.8608(5) 0.2216(6) 0.5220(5) 0.393(11) Uani 1 1 d DU . .
H30 H 0.8489 0.2032 0.4981 0.472 Uiso 0.00 1 calc PR D 2
C31 C 0.8545(6) 0.2064(5) 0.5637(5) 0.424(12) Uani 1 1 d DU I .
H31 H 0.8383 0.1776 0.5686 0.509 Uiso 0.00 1 calc PR E 2
C32 C 0.8723(5) 0.2334(6) 0.5998(4) 0.270(6) Uani 1 1 d DU . .
C33 C 0.8906(7) 0.2749(6) 0.5928(5) 0.353(9) Uani 1 1 d DU H .
H33 H 0.8973 0.2931 0.6169 0.424 Uiso 0.00 1 calc PR F 1
C34 C 0.8994(7) 0.2904(6) 0.5496(5) 0.380(11) Uani 1 1 d DU . .
H34 H 0.9157 0.3192 0.5449 0.456 Uiso 0.00 1 calc PR G 1
C35A C 0.9224(14) 0.3331(10) 0.5425(9) 0.50(2) Uani 0.50 1 d PDU H 2
H35A H 0.9259 0.3442 0.5138 0.599 Uiso 0.50 1 calc PR H 2
C36A C 0.9399(15) 0.3591(8) 0.5789(12) 0.57(2) Uani 0.50 1 d PDU H 2
H36A H 0.9530 0.3881 0.5752 0.684 Uiso 0.50 1 calc PR H 2
C37A C 0.9384(14) 0.3430(10) 0.6200(11) 0.54(2) Uani 0.50 1 d PDU H 2
H37A H 0.9561 0.3599 0.6426 0.654 Uiso 0.50 1 calc PR H 2
C38A C 0.9100(14) 0.3007(11) 0.6281(7) 0.47(2) Uani 0.50 1 d PDU H 2
H38A H 0.9044 0.2903 0.6571 0.567 Uiso 0.50 1 calc PR H 2
C38 C 0.8297(15) 0.1632(10) 0.5712(9) 0.53(2) Uani 0.50 1 d PDU I 1
H38 H 0.8264 0.1520 0.5998 0.640 Uiso 0.50 1 calc PR I 1
C37 C 0.8103(15) 0.1376(8) 0.5349(13) 0.58(3) Uani 0.50 1 d PDU I 1
H37 H 0.7938 0.1088 0.5393 0.692 Uiso 0.50 1 calc PR I 1
C36 C 0.8148(15) 0.1535(10) 0.4930(11) 0.57(3) Uani 0.50 1 d PDU I 1
H36 H 0.7992 0.1360 0.4696 0.679 Uiso 0.50 1 calc PR I 1
C35 C 0.8425(14) 0.1957(11) 0.4850(8) 0.50(2) Uani 0.50 1 d PDU I 1
H35 H 0.8486 0.2063 0.4561 0.595 Uiso 0.50 1 calc PR I 1
C5 C 0.9724(4) 0.3126(5) 0.3773(4) 0.302(7) Uani 1 1 d DU N .
C6 C 0.9772(4) 0.2773(5) 0.3688(4) 0.367(9) Uani 1 1 d DU . .
H6 H 0.9570 0.2508 0.3786 0.441 Uiso 0.00 1 calc PR J 1
C7 C 1.0129(4) 0.2828(4) 0.3453(5) 0.358(8) Uani 1 1 d DU O .
H7 H 1.0173 0.2603 0.3408 0.430 Uiso 0.00 1 calc PR K 1
C2 C 1.0422(5) 0.3236(5) 0.3286(6) 0.292(7) Uani 1 1 d DU . .
C3 C 1.0382(5) 0.3587(4) 0.3391(6) 0.327(8) Uani 1 1 d DU N .
H3 H 1.0574 0.3851 0.3281 0.392 Uiso 0.00 1 calc PR L 2
C4 C 1.0043(5) 0.3534(5) 0.3669(6) 0.335(8) Uani 1 1 d DU . .
H4 H 1.0034 0.3766 0.3778 0.402 Uiso 0.00 1 calc PR M 2
C11 C 0.9966(9) 0.3872(8) 0.3754(12) 0.383(13) Uani 0.50 1 d PDU N 1
H11 H 0.9734 0.3826 0.3922 0.460 Uiso 0.50 1 calc PR N 1
C10 C 1.0248(10) 0.4281(8) 0.3582(14) 0.412(15) Uani 0.50 1 d PDU N 1
H10 H 1.0188 0.4498 0.3610 0.494 Uiso 0.50 1 calc PR N 1
C9 C 1.0624(10) 0.4351(7) 0.3366(14) 0.420(16) Uani 0.50 1 d PDU N 1
H9 H 1.0837 0.4623 0.3308 0.503 Uiso 0.50 1 calc PR N 1
C8 C 1.0673(9) 0.4006(7) 0.3239(13) 0.388(14) Uani 0.50 1 d PDU N 1
H8 H 1.0895 0.4050 0.3055 0.466 Uiso 0.50 1 calc PR N 1
C8A C 1.0190(9) 0.2479(8) 0.3371(13) 0.399(14) Uani 0.50 1 d PDU O 2
H8A H 1.0422 0.2517 0.3209 0.479 Uiso 0.50 1 calc PR O 2
C9A C 0.9896(11) 0.2073(8) 0.3538(15) 0.434(16) Uani 0.50 1 d PDU O 2
H9A H 0.9945 0.1850 0.3504 0.521 Uiso 0.50 1 calc PR O 2
C10A C 0.9526(11) 0.2013(8) 0.3757(15) 0.452(17) Uani 0.50 1 d PDU O 2
H10A H 0.9325 0.1745 0.3850 0.542 Uiso 0.50 1 calc PR O 2
C11A C 0.9464(9) 0.2360(8) 0.3835(14) 0.435(15) Uani 0.50 1 d PDU O 2
H11A H 0.9224 0.2319 0.3981 0.522 Uiso 0.50 1 calc PR O 2
C28 C 0.7442(4) 0.3279(4) 0.3080(4) 0.257(6) Uani 1 1 d DU A .
C39 C 0.8648(5) 0.2152(4) 0.6437(3) 0.231(6) Uani 1 1 d DU . .
C1 C 1.0783(3) 0.3264(4) 0.3054(4) 0.240(6) Uani 1 1 d DU . .
C61 C 1.35485(14) 0.64515(14) 0.2500 0.393(15) Uani 1 2 d SDU . .
H61 H 1.3695 0.6305 0.2500 0.472 Uiso 1 2 calc SR . .
C60 C 1.31185(14) 0.6237(3) 0.2500 0.380(14) Uani 1 2 d SDU . .
C59 C 1.2882(2) 0.5764(4) 0.2500 0.386(16) Uani 1 2 d SDU . .
C52 C 1.2450(2) 0.4899(4) 0.2500 0.279(11) Uani 1 2 d SDU . .
C51 C 1.22212(13) 0.4442(3) 0.2500 0.273(12) Uani 1 2 d SDU . .
C50 C 0.97846(14) 0.02154(14) 0.2500 0.254(9) Uani 1 2 d SDU . .
H50 H 0.9639 0.0361 0.2500 0.305 Uiso 1 2 calc SR . .
C49 C 1.02159(14) 0.0432(3) 0.2500 0.248(8) Uani 1 2 d SDU . .
C48 C 1.0455(4) 0.0910(8) 0.2500 0.407(5) Uani 1 2 d SDU . .
C41 C 1.0885(4) 0.1771(8) 0.2500 0.407(5) Uani 1 2 d SDU . .
C40 C 1.11078(14) 0.2216(3) 0.2500 0.407(5) Uani 1 2 d SDU . .
C58A C 1.2578(3) 0.5551(4) 0.2817(3) 0.387(17) Uani 0.50 1 d PGD P 2
C57A C 1.2488(4) 0.5772(5) 0.3133(3) 0.387(17) Uani 0.25 1 d PGD P 2
H57A H 1.2634 0.6064 0.3130 0.464 Uiso 0.25 1 calc PR P 2
C56A C 1.2180(4) 0.5556(6) 0.3453(3) 0.387(17) Uani 0.25 1 d PGD P 2
H56A H 1.2120 0.5704 0.3665 0.464 Uiso 0.25 1 calc PR P 2
C55A C 1.1962(5) 0.5120(6) 0.3457(4) 0.387(17) Uani 0.25 1 d PGD P 2
H55A H 1.1756 0.4976 0.3672 0.464 Uiso 0.25 1 calc PR P 2
C54A C 1.2052(5) 0.4899(5) 0.3141(5) 0.387(17) Uani 0.25 1 d PGD P 2
H54A H 1.1907 0.4607 0.3144 0.464 Uiso 0.25 1 calc PR P 2
C53A C 1.2361(4) 0.5115(4) 0.2821(4) 0.387(17) Uani 0.50 1 d PGD P 2
C53 C 1.2383(3) 0.5111(4) 0.2161(3) 0.38(2) Uani 0.50 1 d PGD P 1
C58 C 1.2603(4) 0.5548(4) 0.2159(3) 0.38(2) Uani 0.50 1 d PGD P 1
C57 C 1.2538(5) 0.5766(4) 0.1818(5) 0.38(2) Uani 0.25 1 d PGD P 1
H57 H 1.2685 0.6058 0.1817 0.459 Uiso 0.25 1 calc PR P 1
C56 C 1.2254(5) 0.5548(6) 0.1478(4) 0.38(2) Uani 0.25 1 d PGD P 1
H56 H 1.2210 0.5693 0.1250 0.459 Uiso 0.25 1 calc PR P 1
C55 C 1.2034(3) 0.5111(6) 0.1479(3) 0.38(2) Uani 0.25 1 d PGD P 1
H55 H 1.1843 0.4965 0.1252 0.459 Uiso 0.25 1 calc PR P 1
C54 C 1.2098(3) 0.4893(4) 0.1821(4) 0.38(2) Uani 0.25 1 d PGD P 1
H54 H 1.1951 0.4601 0.1822 0.459 Uiso 0.25 1 calc PR P 1
C47 C 1.0393(3) 0.1111(4) 0.2160(4) 0.407(5) Uani 1 1 d GDU . .
C42 C 1.0643(4) 0.1546(4) 0.2147(5) 0.407(5) Uani 1 1 d GDU . .
C43 C 1.0583(5) 0.1773(4) 0.1812(5) 0.407(5) Uani 0.50 1 d PGDU . .
H43 H 1.0750 0.2064 0.1803 0.488 Uiso 0.50 1 calc PR . .
C44 C 1.0273(5) 0.1566(4) 0.1491(5) 0.407(5) Uani 0.50 1 d PGDU . .
H44 H 1.0233 0.1718 0.1267 0.488 Uiso 0.50 1 calc PR . .
C45 C 1.0024(3) 0.1131(4) 0.1504(4) 0.407(5) Uani 0.50 1 d PGDU . .
H45 H 0.9817 0.0992 0.1289 0.488 Uiso 0.50 1 calc PR . .
C46 C 1.0084(3) 0.0904(4) 0.1839(4) 0.407(5) Uani 0.50 1 d PGDU . .
H46 H 0.9917 0.0613 0.1848 0.488 Uiso 0.50 1 calc PR . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0040 0.0020 '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 0.0140 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2500 1.7070 '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
O6 Zn3 O5 111.2(5) 3_665 .
O6 Zn3 O6A 103.1(6) 3_665 4_665
O5 Zn3 O6A 109.7(8) . 4_665
O6 Zn3 O2 119.7(4) 3_665 .
O5 Zn3 O2 110.3(4) . .
O6A Zn3 O2 101.8(3) 4_665 .
O5 Zn3 O5A 105.6(8) . 3_665
O6A Zn3 O5A 137.1(6) 4_665 3_665
O6 Zn3 O5A 112.3(7) 3_665 .
O6A Zn3 O5A 132.4(6) 4_665 .
O2 Zn4 O5A 110.4(3) . .
O2 Zn4 O5A 110.4(3) . 3_665
O5A Zn4 O5A 108.5(3) . 3_665
O2 Zn4 O5A 110.4(3) . 2_655
O5A Zn4 O5A 108.5(3) . 2_655
O5A Zn4 O5A 108.5(3) 3_665 2_655
Zn4 O2 Zn3 117.98(8) . 4_665
Zn4 O2 Zn3 117.98(8) 4_665 .
Zn4 O2 Zn3 117.98(8) 4_665 2_655
Zn4 O2 Zn3 117.98(8) . 5_655
Zn4 O2 Zn3 117.98(8) . 6
Zn4 O2 Zn3 117.98(8) 4_665 3_665
O9 Zn1 O3 107.4(5) . .
O9 Zn1 O1 112.1(2) . .
O3 Zn1 O1 107.3(3) . .
O9 Zn1 Zn2 122.3(3) . 5_755
O3 Zn1 Zn2 124.8(3) . 5_755
O9 Zn1 Zn2 125.2(2) . .
O1 Zn2 O10 108.7(2) . .
O1 Zn2 O4 115.5(3) . .
O10 Zn2 O4 105.5(5) . .
O1 Zn2A O10A 108.4(7) . .
O1 Zn2A O4A 121.2(7) . .
O10A Zn2A O4A 103.0(12) . .
O1 Zn1A O3A 101.2(7) . .
O1 Zn1A O9A 108.0(5) . .
O3A Zn1A O9A 100(2) . .
O1 Zn1A O7A 90.3(4) . 12_765
O3A Zn1A O7A 144.0(13) . 12_765
O9A Zn1A O7A 108.9(18) . 12_765
Zn2 O1 Zn2 113.1(4) 5_755 .
Zn2A O1 Zn2A 106.1(6) 5_755 .
Zn2A O1 Zn1A 110.6(3) 5_755 .
Zn2A O1 Zn1A 108.0(3) . .
Zn2A O1 Zn1A 108.0(3) 5_755 5_755
Zn2A O1 Zn1A 110.6(3) . 5_755
Zn1A O1 Zn1A 113.3(5) . 5_755
Zn2 O1 Zn1 109.46(7) 5_755 5_755
Zn2 O1 Zn1 108.87(7) . 5_755
Zn2 O1 Zn1 108.87(7) 5_755 .
Zn2 O1 Zn1 109.46(7) . .
Zn1 O1 Zn1 106.9(4) 5_755 .
C28 O5 Zn3 121.6(11) . .
C28 O6 Zn3 112.4(8) . 2_655
C28 O5A Zn4 129.3(7) . .
C28 O6A Zn3 132.7(9) . 4_665
C1 O3 Zn1 134.3(6) . .
C1 O4 Zn2 126.9(6) . .
C1 O4A Zn2A 116.5(12) . .
C1 O3A Zn1A 140.8(16) . .
C51 O10 Zn2 130.5(3) . .
C51 O10A Zn2A 121.8(12) . .
C40 O9 Zn1 132.4(3) . .
C40 O9A Zn1A 133.5(5) . .
C15 C14 C13 120.0 . .
C15 C14 C18 123.5(8) . .
C13 C14 C18 116.1(8) . .
C14 C15 C16 120.0 . .
C14 C15 H15 120.0 . .
C16 C15 H15 120.0 . .
C17 C16 C15 120.0 . .
C17 C16 C29 121.0(8) . .
C15 C16 C29 119.0(8) . .
C12 C17 C16 120.0 . .
C12 C17 H17 120.0 . .
C16 C17 H17 120.0 . .
C13 C12 C17 120.0 . .
C13 C12 C5 121.5(8) . .
C17 C12 C5 118.5(8) . .
C12 C13 C14 120.0 . .
C12 C13 H13 120.0 . .
C14 C13 H13 120.0 . .
C23 C18 C19 119.1(12) . .
C23 C18 C14 117.3(17) . .
C19 C18 C14 122.9(15) . .
C18 C23 C22 121.4(13) . .
C18 C23 C24A 118(2) . .
C22 C23 C24A 120.1(15) . .
C21 C22 C23 120.4(12) . .
C21 C22 C27A 125.0(18) . .
C23 C22 C27A 114.6(13) . .
C22 C21 C20 118.3(12) . .
C22 C21 C28 122.7(17) . .
C20 C21 C28 118.3(15) . .
C19 C20 C21 120.3(12) . .
C19 C20 C27 119.5(13) . .
C21 C20 C27 119.2(16) . .
C20 C19 C18 119.0(12) . .
C20 C19 C24 120.5(14) . .
C18 C19 C24 116.8(18) . .
C25 C24 C19 118.3(14) . .
C25 C24 H24 120.9 . .
C19 C24 H24 120.9 . .
C24 C25 C26 121.1(14) . .
C24 C25 H25 119.5 . .
C26 C25 H25 119.5 . .
C27 C26 C25 121.8(15) . .
C27 C26 H26 119.1 . .
C25 C26 H26 119.1 . .
C26 C27 C20 117.6(14) . .
C26 C27 H27 121.2 . .
C20 C27 H27 121.2 . .
C26A C27A C22 122.6(19) . .
C26A C27A H27A 118.7 . .
C22 C27A H27A 118.7 . .
C27A C26A C25A 119.6(16) . .
C27A C26A H26A 120.2 . .
C25A C26A H26A 120.2 . .
C24A C25A C26A 116.0(15) . .
C24A C25A H25A 122.0 . .
C26A C25A H25A 122.0 . .
C25A C24A C23 124(2) . .
C25A C24A H24A 118.1 . .
C23 C24A H24A 118.1 . .
C34 C29 C30 118.2(11) . .
C34 C29 C16 119.9(14) . .
C30 C29 C16 121.8(15) . .
C31 C30 C29 120.9(11) . .
C31 C30 C35 122.0(14) . .
C29 C30 C35 117.0(17) . .
C31 C30 H30 119.6 . .
C29 C30 H30 119.6 . .
C35 C30 H30 3.2 . .
C30 C31 C32 120.2(11) . .
C30 C31 C38 120.0(13) . .
C32 C31 C38 119.7(17) . .
C30 C31 H31 119.9 . .
C32 C31 H31 119.9 . .
C38 C31 H31 0.6 . .
C33 C32 C31 118.9(11) . .
C33 C32 C39 122.9(14) . .
C31 C32 C39 117.6(15) . .
C32 C33 C38A 117.7(17) . .
C32 C33 C34 119.7(12) . .
C38A C33 C34 120.2(13) . .
C32 C33 H33 120.1 . .
C38A C33 H33 15.5 . .
C34 C33 H33 120.1 . .
C29 C34 C35A 119.3(15) . .
C29 C34 C33 120.8(11) . .
C35A C34 C33 119.8(13) . .
C29 C34 H34 119.6 . .
C35A C34 H34 1.9 . .
C33 C34 H34 119.6 . .
C34 C35A C36A 118.5(14) . .
C34 C35A H35A 120.7 . .
C36A C35A H35A 120.7 . .
C37A C36A C35A 120.7(16) . .
C37A C36A H36A 119.7 . .
C35A C36A H36A 119.7 . .
C36A C37A C38A 119.4(16) . .
C36A C37A H37A 120.3 . .
C38A C37A H37A 120.3 . .
C33 C38A C37A 118.9(14) . .
C33 C38A H38A 120.5 . .
C37A C38A H38A 120.6 . .
C37 C38 C31 118.1(16) . .
C37 C38 H38 121.0 . .
C31 C38 H38 121.0 . .
C36 C37 C38 121.6(15) . .
C36 C37 H37 119.2 . .
C38 C37 H37 119.2 . .
C37 C36 C35 120.2(15) . .
C37 C36 H36 119.9 . .
C35 C36 H36 119.9 . .
C36 C35 C30 117.6(16) . .
C36 C35 H35 121.2 . .
C30 C35 H35 121.2 . .
C4 C5 C6 121.3(10) . .
C4 C5 C12 121.7(12) . .
C6 C5 C12 116.8(12) . .
C7 C6 C5 119.4(10) . .
C7 C6 C11A 119.2(10) . .
C5 C6 C11A 121.4(13) . .
C7 C6 H6 120.3 . .
C5 C6 H6 120.3 . .
C11A C6 H6 1.1 . .
C6 C7 C2 118.9(9) . .
C6 C7 C8A 120.6(10) . .
C2 C7 C8A 120.5(13) . .
C6 C7 H7 120.5 . .
C2 C7 H7 120.5 . .
C8A C7 H7 1.7 . .
C3 C2 C7 120.9(10) . .
C3 C2 C1 123.7(11) . .
C7 C2 C1 115.0(10) . .
C2 C3 C4 119.4(9) . .
C2 C3 C8 123.1(12) . .
C4 C3 C8 117.5(9) . .
C2 C3 H3 120.3 . .
C4 C3 H3 120.3 . .
C8 C3 H3 2.9 . .
C5 C4 C3 118.8(10) . .
C5 C4 C11 117.9(13) . .
C3 C4 C11 121.6(10) . .
C5 C4 H4 120.6 . .
C3 C4 H4 120.6 . .
C11 C4 H4 12.9 . .
C10 C11 C4 119.7(11) . .
C10 C11 H11 120.1 . .
C4 C11 H11 120.1 . .
C11 C10 C9 118.6(11) . .
C11 C10 H10 120.7 . .
C9 C10 H10 120.7 . .
C8 C9 C10 120.4(12) . .
C8 C9 H9 119.8 . .
C10 C9 H9 119.8 . .
C9 C8 C3 120.7(11) . .
C9 C8 H8 119.6 . .
C3 C8 H8 119.6 . .
C9A C8A C7 120.2(11) . .
C9A C8A H8A 119.9 . .
C7 C8A H8A 119.9 . .
C10A C9A C8A 119.3(11) . .
C10A C9A H9A 120.3 . .
C8A C9A H9A 120.3 . .
C9A C10A C11A 120.3(11) . .
C9A C10A H10A 119.9 . .
C11A C10A H10A 119.9 . .
C10A C11A C6 120.3(11) . .
C10A C11A H11A 119.8 . .
C6 C11A H11A 119.8 . .
O6 C28 O5 124.7(3) . .
O6 C28 O6A 80.9(12) . .
O5 C28 O6A 119.9(16) . .
O6 C28 O5A 73.1(10) . .
O5 C28 O5A 52.0(10) . .
O6A C28 O5A 122.3(3) . .
O6 C28 C21 106.0(14) . .
O5 C28 C21 107.2(12) . .
O6A C28 C21 116.2(10) . .
O5A C28 C21 120.1(10) . .
O8 C39 O8A 77(2) . .
O8 C39 O7 123.3(3) . .
O8A C39 O7 94(2) . .
O8 C39 O7A 69(2) . .
O8A C39 O7A 123.3(3) . .
O7 C39 O7A 70.5(19) . .
O8 C39 C32 119.4(19) . .
O8A C39 C32 116.0(10) . .
O7 C39 C32 114.6(19) . .
O7A C39 C32 120.0(11) . .
O4 C1 O3 123.6(3) . .
O4 C1 O4A 62.4(17) . .
O3 C1 O4A 87(2) . .
O4 C1 O3A 73.0(16) . .
O3 C1 O3A 90(2) . .
O4A C1 O3A 123.0(3) . .
O4 C1 C2 115.2(8) . .
O3 C1 C2 118.9(9) . .
O4A C1 C2 107.3(12) . .
O3A C1 C2 123.4(13) . .
C60 C61 C60 119.8(9) . 2_755
C60 C61 H61 120.1 . .
C60 C61 H61 120.1 2_755 .
C61 C60 C61 120.2(9) . 3_775
C61 C60 C59 119.9(4) . .
C61 C60 C59 119.9(4) 3_775 .
C58A C59 C58A 120.9(10) . 5_755
C58A C59 C58 91.3(7) . .
C58A C59 C58 59.0(7) 5_755 .
C58A C59 C58 59.0(8) . 5_755
C58A C59 C58 91.3(8) 5_755 5_755
C58 C59 C58 120.2(12) . 5_755
C58A C59 C60 119.5(5) . .
C58A C59 C60 119.5(5) 5_755 .
C58 C59 C60 119.9(5) . .
C58 C59 C60 119.9(8) 5_755 .
C53 C52 C53 121.2(9) 5_755 .
C53 C52 C53A 91.5(9) 5_755 5_755
C53 C52 C53A 59.1(8) . 5_755
C53 C52 C53A 59.1(7) 5_755 .
C53 C52 C53A 91.5(7) . .
C53A C52 C53A 120.5(12) 5_755 .
C53 C52 C51 119.4(5) 5_755 .
C53 C52 C51 119.4(5) . .
C53A C52 C51 119.7(8) 5_755 .
C53A C52 C51 119.7(5) . .
O10A C51 O10A 123.3(4) . 5_755
O10A C51 O10 25(2) . .
O10A C51 O10 117.1(10) 5_755 .
O10A C51 O10 117.1(10) . 5_755
O10A C51 O10 25(2) 5_755 5_755
O10 C51 O10 123.2(4) . 5_755
O10A C51 C52 118.33(19) . .
O10A C51 C52 118.33(19) 5_755 .
O10 C51 C52 118.40(18) . .
O10 C51 C52 118.40(18) 5_755 .
C49 C50 C49 120.3(8) 2_645 .
C49 C50 H50 119.9 2_645 .
C49 C50 H50 119.9 . .
C50 C49 C50 119.7(8) 3_765 .
C50 C49 C48 120.1(4) 3_765 .
C50 C49 C48 120.1(4) . .
C47 C48 C47 123(2) 5_755 .
C47 C48 C49 118.5(12) 5_755 .
C47 C48 C49 118.5(12) . .
C42 C41 C42 117(2) . 5_755
C42 C41 C40 121.7(11) . .
C42 C41 C40 121.7(12) 5_755 .
O9 C40 O9 123.4(4) . 5_755
O9 C40 O9A 91(2) . .
O9 C40 O9A 62(3) 5_755 .
O9 C40 O9A 62(3) . 5_755
O9 C40 O9A 91(2) 5_755 5_755
O9A C40 O9A 123.2(4) . 5_755
O9 C40 C41 118.32(19) . .
O9 C40 C41 118.32(19) 5_755 .
O9A C40 C41 118.40(19) . .
O9A C40 C41 118.40(18) 5_755 .
C59 C58A C57A 120.1(7) . .
C59 C58A C53A 119.9(7) . .
C57A C58A C53A 120.0 . .
C58A C57A C56A 120.0 . .
C58A C57A H57A 120.0 . .
C56A C57A H57A 120.0 . .
C55A C56A C57A 120.0 . .
C55A C56A H56A 120.0 . .
C57A C56A H56A 120.0 . .
C56A C55A C54A 120.0 . .
C56A C55A H55A 120.0 . .
C54A C55A H55A 120.0 . .
C53A C54A C55A 120.0 . .
C53A C54A H54A 120.0 . .
C55A C54A H54A 120.0 . .
C52 C53A C54A 120.6(7) . .
C52 C53A C58A 119.4(7) . .
C54A C53A C58A 120.0 . .
C52 C53 C58 119.4(7) . .
C52 C53 C54 120.6(7) . .
C58 C53 C54 120.0 . .
C59 C58 C53 119.9(6) . .
C59 C58 C57 120.1(6) . .
C53 C58 C57 120.0 . .
C58 C57 C56 120.0 . .
C58 C57 H57 120.0 . .
C56 C57 H57 120.0 . .
C55 C56 C57 120.0 . .
C55 C56 H56 120.0 . .
C57 C56 H56 120.0 . .
C56 C55 C54 120.0 . .
C56 C55 H55 120.0 . .
C54 C55 H55 120.0 . .
C55 C54 C53 120.0 . .
C55 C54 H54 120.0 . .
C53 C54 H54 120.0 . .
C48 C47 C42 117.3(12) . .
C48 C47 C46 122.6(12) . .
C42 C47 C46 120.0 . .
C41 C42 C47 122.1(11) . .
C41 C42 C43 116.4(11) . .
C47 C42 C43 120.0 . .
C42 C43 C44 120.0 . .
C42 C43 H43 120.0 . .
C44 C43 H43 120.0 . .
C45 C44 C43 120.0 . .
C45 C44 H44 120.0 . .
C43 C44 H44 120.0 . .
C44 C45 C46 120.0 . .
C44 C45 H45 120.0 . .
C46 C45 H45 120.0 . .
C45 C46 C47 120.0 . .
C45 C46 H46 120.0 . .
C47 C46 H46 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn3 O6 1.886(12) 3_665
Zn3 O5 1.897(12) .
Zn3 Zn4 1.929(3) .
Zn3 O6A 1.957(11) 4_665
Zn3 O2 2.033(3) .
Zn3 O5A 2.310(15) 3_665
Zn3 O5A 2.318(18) .
Zn3 O6A 2.385(15) 3_665
Zn3 Zn3 2.416(6) 5_655
Zn3 Zn3 2.829(5) 4_665
Zn3 Zn3 3.109(5) 2_655
Zn3 Zn3 3.109(5) 3_665
Zn4 O2 1.661(5) .
Zn4 Zn3 1.929(3) 2_655
Zn4 Zn3 1.929(3) 3_665
Zn4 O5A 2.003(10) .
Zn4 O5A 2.003(10) 3_665
Zn4 O5A 2.003(10) 2_655
O2 Zn4 1.661(5) 4_665
O2 Zn3 2.033(3) 4_665
O2 Zn3 2.033(3) 2_655
O2 Zn3 2.033(3) 5_655
O2 Zn3 2.033(3) 6
O2 Zn3 2.033(3) 3_665
Zn1 O9 1.926(8) .
Zn1 O3 1.942(9) .
Zn1 O1 1.963(5) .
Zn1 Zn2 3.114(3) 5_755
Zn1 Zn2 3.125(2) .
Zn1 Zn1 3.153(3) 5_755
Zn2 O1 1.864(4) .
Zn2 O10 1.922(8) .
Zn2 O4 1.924(8) .
Zn2 Zn2 3.111(3) 5_755
Zn2 Zn1 3.114(3) 5_755
Zn2A O1 1.887(10) .
Zn2A O10A 1.908(16) .
Zn2A O4A 1.973(16) .
Zn2A Zn2A 3.01(2) 5_755
Zn2A Zn1A 3.110(12) .
Zn2A Zn1A 3.159(11) 5_755
Zn1A O1 1.957(9) .
Zn1A O3A 2.010(15) .
Zn1A O9A 2.029(12) .
Zn1A O7A 2.445(11) 12_765
Zn1A Zn2A 3.159(11) 5_755
O1 Zn2 1.864(4) 5_755
O1 Zn2A 1.887(10) 5_755
O1 Zn1A 1.956(9) 5_755
O1 Zn1 1.963(5) 5_755
O5 C28 1.2487(12) .
O6 C28 1.2484(12) .
O6 Zn3 1.886(12) 2_655
O5A C28 1.2513(12) .
O5A Zn3 2.310(15) 2_655
O6A C28 1.2507(12) .
O6A Zn3 1.957(11) 4_665
O6A Zn3 2.385(15) 2_655
O8 C39 1.2500(12) .
O7 C39 1.2500(12) .
O7A C39 1.2500(12) .
O7A Zn1A 2.445(11) 12_766
O8A C39 1.2500(12) .
O3 C1 1.2499(12) .
O4 C1 1.2493(12) .
O4A C1 1.2502(12) .
O3A C1 1.2505(12) .
O10 C51 1.2500(12) .
O10A C51 1.2499(12) .
O9 C40 1.2497(12) .
O9A C40 1.2501(12) .
C14 C15 1.3900 .
C14 C13 1.3900 .
C14 C18 1.547(14) .
C15 C16 1.3900 .
C15 H15 0.9300 .
C16 C17 1.3900 .
C16 C29 1.486(12) .
C17 C12 1.3900 .
C17 H17 0.9300 .
C12 C13 1.3900 .
C12 C5 1.459(11) .
C13 H13 0.9300 .
C18 C23 1.307(16) .
C18 C19 1.46(2) .
C23 C22 1.41(2) .
C23 C24A 1.40(3) .
C22 C21 1.335(17) .
C22 C27A 1.47(3) .
C21 C20 1.46(2) .
C21 C28 1.525(16) .
C20 C19 1.316(16) .
C20 C27 1.50(2) .
C19 C24 1.48(2) .
C24 C25 1.33(2) .
C24 H24 0.9300 .
C25 C26 1.42(3) .
C25 H25 0.9300 .
C26 C27 1.332(19) .
C26 H26 0.9300 .
C27 H27 0.9300 .
C27A C26A 1.31(2) .
C27A H27A 0.9300 .
C26A C25A 1.49(3) .
C26A H26A 0.9300 .
C25A C24A 1.33(2) .
C25A H25A 0.9300 .
C24A H24A 0.9300 .
C29 C34 1.354(18) .
C29 C30 1.383(15) .
C30 C31 1.340(18) .
C30 C35 1.39(2) .
C30 H30 0.9300 .
C31 C32 1.388(15) .
C31 C38 1.40(2) .
C31 H31 0.9300 .
C32 C33 1.339(18) .
C32 C39 1.438(13) .
C33 C38A 1.36(2) .
C33 C34 1.386(15) .
C33 H33 0.9300 .
C34 C35A 1.38(2) .
C34 H34 0.9300 .
C35A C36A 1.378(19) .
C35A H35A 0.9300 .
C36A C37A 1.35(3) .
C36A H36A 0.9300 .
C37A C38A 1.395(19) .
C37A H37A 0.9300 .
C38A H38A 0.9300 .
C38 C37 1.378(19) .
C38 H38 0.9300 .
C37 C36 1.36(3) .
C37 H37 0.9300 .
C36 C35 1.386(19) .
C36 H36 0.9300 .
C35 H35 0.9300 .
C5 C4 1.403(12) .
C5 C6 1.416(12) .
C6 C7 1.412(12) .
C6 C11A 1.436(14) .
C6 H6 0.9300 .
C7 C2 1.431(12) .
C7 C8A 1.432(14) .
C7 H7 0.9300 .
C2 C3 1.407(12) .
C2 C1 1.456(14) .
C3 C4 1.426(12) .
C3 C8 1.442(14) .
C3 H3 0.9300 .
C4 C11 1.431(13) .
C4 H4 0.9300 .
C11 C10 1.429(14) .
C11 H11 0.9300 .
C10 C9 1.430(14) .
C10 H10 0.9300 .
C9 C8 1.420(14) .
C9 H9 0.9300 .
C8 H8 0.9300 .
C8A C9A 1.426(14) .
C8A H8A 0.9300 .
C9A C10A 1.422(14) .
C9A H9A 0.9300 .
C10A C11A 1.424(14) .
C10A H10A 0.9300 .
C11A H11A 0.9300 .
C61 C60 1.370(7) .
C61 C60 1.370(7) 2_755
C61 H61 0.9300 .
C60 C61 1.370(7) 3_775
C60 C59 1.508(15) .
C59 C58A 1.371(10) .
C59 C58A 1.371(10) 5_755
C59 C58 1.381(10) .
C59 C58 1.381(10) 5_755
C52 C53 1.375(10) 5_755
C52 C53 1.375(9) .
C52 C53A 1.385(10) 5_755
C52 C53A 1.385(10) .
C52 C51 1.456(14) .
C51 O10A 1.2499(12) 5_755
C51 O10 1.2501(12) 5_755
C50 C49 1.374(7) 2_645
C50 C49 1.374(7) .
C50 H50 0.9300 .
C49 C50 1.374(7) 3_765
C49 C48 1.52(3) .
C48 C47 1.341(10) 5_755
C48 C47 1.341(10) .
C41 C42 1.362(10) .
C41 C42 1.362(10) 5_755
C41 C40 1.42(2) .
C40 O9 1.2498(12) 5_755
C40 O9A 1.2501(12) 5_755
C58A C57A 1.3900 .
C58A C53A 1.3900 .
C57A C56A 1.3900 .
C57A H57A 0.9300 .
C56A C55A 1.3900 .
C56A H56A 0.9300 .
C55A C54A 1.3900 .
C55A H55A 0.9300 .
C54A C53A 1.3900 .
C54A H54A 0.9300 .
C53 C58 1.3900 .
C53 C54 1.3900 .
C58 C57 1.3900 .
C57 C56 1.3900 .
C57 H57 0.9300 .
C56 C55 1.3900 .
C56 H56 0.9300 .
C55 C54 1.3900 .
C55 H55 0.9300 .
C54 H54 0.9300 .
C47 C42 1.3900 .
C47 C46 1.3900 .
C42 C43 1.3900 .
C43 C44 1.3900 .
C43 H43 0.9300 .
C44 C45 1.3900 .
C44 H44 0.9300 .
C45 C46 1.3900 .
C45 H45 0.9300 .
C46 H46 0.9300 .
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 -0.010 -0.007 -0.001 22358 2224 ' '
