#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:53:43 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179352 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/49/4324900.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_4324900
loop_
_publ_author_name
'Hyunuk Kim'
'Sunirban Das'
'Min Gyu Kim'
'Danil N. Dybtsev'
'Yonghwi Kim'
'Kimoon Kim'
_publ_section_title
;
 Synthesis of Phase-Pure Interpenetrated MOF-5 and Its Gas Sorption
 Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3691
_journal_page_last               3696
_journal_paper_doi               10.1021/ic200054b
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C24.99 H15.06 N0.33 O13.705 Zn4'
_chemical_formula_weight         800.69
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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            12
_cell_length_a                   18.388(3)
_cell_length_b                   18.388(3)
_cell_length_c                   43.916(9)
_cell_measurement_reflns_used    4076
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      30.00
_cell_measurement_theta_min      1.72
_cell_volume                     12859(4)
_computing_cell_refinement       HKL2000
_computing_data_collection       'ADSC Quantum-210 ADX Program'
_computing_data_reduction        HKL2000
_computing_molecular_graphics    'Diamond 3.1'
_computing_publication_material  'Diamond 3.1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  'Si(111) double crystal monochromator'
_diffrn_radiation_source         'bending magnet 6B MX beamline'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.90000
_diffrn_reflns_av_R_equivalents  0.0602
_diffrn_reflns_av_sigmaI/netI    0.0458
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            10957
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.72
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  ?0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.255
_exptl_absorpt_correction_T_max  0.4832
_exptl_absorpt_correction_T_min  0.4832
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   HKL2000
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_description       cubic
_exptl_crystal_F_000             4790
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         4.159
_refine_diff_density_min         -1.500
_refine_diff_density_rms         0.155
_refine_ls_extinction_coef       0.00074(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         4076
_refine_ls_number_restraints     409
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0891
_refine_ls_R_factor_gt           0.0880
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1589P)²+184.6523P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2691
_refine_ls_wR_factor_ref         0.2702
_reflns_number_gt                3941
_reflns_number_total             4076
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200054b_si_002.cif
_cod_data_source_block           r-3
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4324900
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
Zn1 Zn 0.61008(5) 1.22019(5) -0.000639(18) 0.0326(4) Uani 1 1 d .
Zn2 Zn 0.6667 1.3333 -0.06163(3) 0.0332(5) Uani 1 3 d S
Zn3 Zn 0.05773(6) 0.94229(6) 0.13615(2) 0.0403(4) Uani 1 1 d .
Zn4 Zn 0.0000 1.0000 0.19480(3) 0.0296(5) Uani 1 3 d S
O1 O 0.1547(5) 1.0138(5) 0.1124(2) 0.092(3) Uani 1 1 d .
O2 O 0.1539(5) 1.1403(5) 0.1121(2) 0.094(3) Uani 1 1 d .
O3 O 0.5149(4) 1.1969(4) 0.02528(15) 0.0578(16) Uani 1 1 d .
O4 O 0.5152(4) 1.3182(4) 0.02536(15) 0.0585(16) Uani 1 1 d .
O5 O 0.0000 1.0000 0.15060(17) 0.0279(16) Uani 1 3 d S
O6 O 0.0962(5) 0.9036(5) 0.17042(15) 0.080(2) Uani 1 1 d .
O7 O 0.0559(3) 0.9436(3) 0.21221(12) 0.0427(13) Uani 1 1 d .
O8 O 0.6667 1.3333 -0.01621(15) 0.0237(15) Uani 1 3 d S
O9 O 0.2330(4) 0.7672(4) 0.30308(16) 0.0649(17) Uani 1 1 d .
C1 C 0.1820(7) 1.0913(8) 0.1042(3) 0.095(4) Uani 1 1 d .
C2 C 0.2622(8) 1.1314(7) 0.0860(3) 0.094(4) Uani 1 1 d .
C3A C 0.3095(17) 1.2213(18) 0.0836(6) 0.068(6) Uani 0.50 1 d PU
H3A H 0.2933 1.2555 0.0946 0.082 Uiso 0.50 1 calc PR
C4A C 0.2905(18) 1.082(2) 0.0717(6) 0.071(6) Uani 0.50 1 d PU
H4A H 0.2611 1.0227 0.0747 0.085 Uiso 0.50 1 calc PR
C5A C 0.3789(17) 1.2567(19) 0.0650(6) 0.063(6) Uani 0.50 1 d PU
H5A H 0.4078 1.3154 0.0611 0.076 Uiso 0.50 1 calc PR
C6A C 0.3581(17) 1.1168(19) 0.0538(6) 0.065(6) Uani 0.50 1 d PU
H6A H 0.3728 1.0819 0.0426 0.078 Uiso 0.50 1 calc PR
C3B C 0.2903(16) 1.2075(18) 0.0716(6) 0.066(5) Uani 0.50 1 d PU
H3B H 0.2602 1.2367 0.0742 0.079 Uiso 0.50 1 calc PR
C4B C 0.3093(16) 1.0887(17) 0.0836(6) 0.061(5) Uani 0.50 1 d PU
H4B H 0.2929 1.0381 0.0944 0.073 Uiso 0.50 1 calc PR
C5B C 0.3585(17) 1.2408(18) 0.0541(6) 0.065(6) Uani 0.50 1 d PU
H5B H 0.3738 1.2912 0.0433 0.077 Uiso 0.50 1 calc PR
C6B C 0.3785(16) 1.1234(18) 0.0653(6) 0.060(5) Uani 0.50 1 d PU
H6B H 0.4078 1.0938 0.0617 0.072 Uiso 0.50 1 calc PR
C7 C 0.4075(6) 1.2035(6) 0.0514(2) 0.063(3) Uani 1 1 d .
C8 C 0.4856(5) 1.2427(5) 0.03275(19) 0.049(2) Uani 1 1 d .
C9 C 0.0902(5) 0.9089(5) 0.19902(18) 0.0464(19) Uani 1 1 d .
C10 C 0.1285(6) 0.8711(6) 0.2185(2) 0.057(2) Uani 1 1 d .
C11 C 0.1260(6) 0.8743(6) 0.24960(19) 0.055(2) Uani 1 1 d .
C12 C 0.1615(6) 0.8391(6) 0.2677(2) 0.062(2) Uani 1 1 d .
C13A C 0.1966(18) 0.8605(18) 0.2062(6) 0.058(4) Uani 0.39 1 d PU
H13A H 0.2161 0.8774 0.1860 0.070 Uiso 0.39 1 calc PR
C14A C 0.2309(18) 0.8266(18) 0.2242(6) 0.060(4) Uani 0.39 1 d PU
H14A H 0.2685 0.8111 0.2154 0.073 Uiso 0.39 1 calc PR
C15A C 0.213(3) 0.813(3) 0.2556(12) 0.068(4) Uani 0.39 1 d PU
C16A C 0.252(2) 0.779(2) 0.2768(10) 0.072(4) Uani 0.39 1 d PU
O10A O 0.3077(15) 0.7647(15) 0.2654(5) 0.086(4) Uani 0.39 1 d PU
C13B C 0.1501(13) 0.8139(13) 0.2055(4) 0.069(4) Uani 0.61 1 d PU
H13B H 0.1403 0.8010 0.1844 0.083 Uiso 0.61 1 calc PR
C14B C 0.1838(14) 0.7779(13) 0.2222(4) 0.073(3) Uani 0.61 1 d PU
H14B H 0.2021 0.7434 0.2127 0.087 Uiso 0.61 1 calc PR
C15B C 0.1926(16) 0.7910(15) 0.2542(7) 0.065(3) Uani 0.61 1 d PU
C16B C 0.2298(15) 0.7508(13) 0.2731(6) 0.070(3) Uani 0.61 1 d PU
O10B O 0.2671(9) 0.7171(8) 0.2582(3) 0.076(3) Uani 0.61 1 d PU
O1W O 0.6667 1.3333 -0.1667 0.061(4) Uani 0.50 6 d SPU
O2W O 0.6667 1.3333 -0.1132(5) 0.061(4) Uani 0.50 3 d SPU
O1S O 0.1910(13) 1.1226(19) 0.1584(7) 0.086(6) Uani 0.22 1 d PDU
N1S N 0.3225(13) 1.1620(15) 0.1538(6) 0.068(6) Uani 0.22 1 d PDU
C1S C 0.2669(16) 1.1891(16) 0.1523(8) 0.081(6) Uani 0.22 1 d PDU
H1S H 0.2789 1.2445 0.1478 0.098 Uiso 0.22 1 calc PR
C2S C 0.4069(14) 1.211(2) 0.1445(10) 0.077(7) Uani 0.22 1 d PDU
H2S1 H 0.4387 1.1843 0.1517 0.116 Uiso 0.22 1 calc PR
H2S2 H 0.4310 1.2672 0.1530 0.116 Uiso 0.22 1 calc PR
H2S3 H 0.4095 1.2140 0.1222 0.116 Uiso 0.22 1 calc PR
C3S C 0.287(2) 1.0733(16) 0.1603(11) 0.082(7) Uani 0.22 1 d PDU
H3S1 H 0.3321 1.0612 0.1643 0.124 Uiso 0.22 1 calc PR
H3S2 H 0.2538 1.0402 0.1428 0.124 Uiso 0.22 1 calc PR
H3S3 H 0.2504 1.0586 0.1783 0.124 Uiso 0.22 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 -0.0020 0.0028 '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 -0.0031 0.0056 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O -0.0042 0.0102 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -0.0416 2.1555 '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
O9 Zn1 O8 116.3(3) 8_664 .
O9 Zn1 O3 105.0(3) 8_664 .
O8 Zn1 O3 112.7(2) . .
O9 Zn1 O4 105.1(3) 8_664 2_775
O8 Zn1 O4 112.7(2) . 2_775
O3 Zn1 O4 104.0(3) . 2_775
O9 Zn1 Zn1 129.4(2) 8_664 2_775
O8 Zn1 Zn1 35.94(10) . 2_775
O3 Zn1 Zn1 124.03(19) . 2_775
O4 Zn1 Zn1 76.73(17) 2_775 2_775
O9 Zn1 Zn1 129.3(2) 8_664 3_575
O8 Zn1 Zn1 35.94(10) . 3_575
O3 Zn1 Zn1 76.76(17) . 3_575
O4 Zn1 Zn1 123.9(2) 2_775 3_575
Zn1 Zn1 Zn1 60.0 2_775 3_575
O10B Zn2 O10B 111.3(4) 7_554 9_564
O10B Zn2 O10B 111.3(4) 7_554 8_664
O10B Zn2 O10B 111.3(4) 9_564 8_664
O10B Zn2 O8 107.6(4) 7_554 .
O10B Zn2 O8 107.6(4) 9_564 .
O10B Zn2 O8 107.6(4) 8_664 .
O10B Zn2 O10A 24.7(6) 7_554 7_554
O10B Zn2 O10A 94.1(7) 9_564 7_554
O10B Zn2 O10A 135.8(7) 8_664 7_554
O8 Zn2 O10A 97.6(7) . 7_554
O10B Zn2 O10A 94.1(7) 7_554 8_664
O10B Zn2 O10A 135.8(7) 9_564 8_664
O10B Zn2 O10A 24.7(6) 8_664 8_664
O8 Zn2 O10A 97.6(7) . 8_664
O10A Zn2 O10A 118.3(3) 7_554 8_664
O10B Zn2 O10A 135.8(7) 7_554 9_564
O10B Zn2 O10A 24.7(6) 9_564 9_564
O10B Zn2 O10A 94.1(7) 8_664 9_564
O8 Zn2 O10A 97.6(7) . 9_564
O10A Zn2 O10A 118.3(3) 7_554 9_564
O10A Zn2 O10A 118.3(3) 8_664 9_564
O10B Zn2 O2W 72.4(4) 7_554 .
O10B Zn2 O2W 72.4(4) 9_564 .
O10B Zn2 O2W 72.4(4) 8_664 .
O8 Zn2 O2W 180.000(2) . .
O10A Zn2 O2W 82.4(7) 7_554 .
O10A Zn2 O2W 82.4(7) 8_664 .
O10A Zn2 O2W 82.4(7) 9_564 .
O10B Zn2 O2W 72.4(4) 7_554 3_575
O10B Zn2 O2W 72.4(4) 9_564 3_575
O10B Zn2 O2W 72.4(4) 8_664 3_575
O8 Zn2 O2W 180.000(2) . 3_575
O10A Zn2 O2W 82.4(7) 7_554 3_575
O10A Zn2 O2W 82.4(7) 8_664 3_575
O10A Zn2 O2W 82.4(7) 9_564 3_575
O2W Zn2 O2W 0.000(1) . 3_575
O10B Zn2 O2W 72.4(4) 7_554 2_775
O10B Zn2 O2W 72.4(4) 9_564 2_775
O10B Zn2 O2W 72.4(4) 8_664 2_775
O8 Zn2 O2W 180.000(2) . 2_775
O10A Zn2 O2W 82.4(7) 7_554 2_775
O10A Zn2 O2W 82.4(7) 8_664 2_775
O10A Zn2 O2W 82.4(7) 9_564 2_775
O2W Zn2 O2W 0.000(1) . 2_775
O2W Zn2 O2W 0.000(1) 3_575 2_775
O1 Zn3 O2 108.0(4) . 3_465
O1 Zn3 O6 106.8(4) . .
O2 Zn3 O6 107.3(4) 3_465 .
O1 Zn3 O5 112.3(3) . .
O2 Zn3 O5 112.1(3) 3_465 .
O6 Zn3 O5 110.2(3) . .
O7 Zn4 O7 105.55(18) 2_675 3_465
O7 Zn4 O7 105.55(18) 2_675 .
O7 Zn4 O7 105.55(18) 3_465 .
O7 Zn4 O5 113.16(16) 2_675 .
O7 Zn4 O5 113.16(16) 3_465 .
O7 Zn4 O5 113.16(16) . .
C1 O1 Zn3 128.3(7) . .
C1 O2 Zn3 128.9(7) . 2_675
C8 O3 Zn1 130.4(5) . .
C8 O4 Zn1 130.4(5) . 3_575
Zn3 O5 Zn3 109.9(2) 2_675 .
Zn3 O5 Zn3 109.9(2) 2_675 3_465
Zn3 O5 Zn3 109.9(2) . 3_465
Zn3 O5 Zn4 109.0(2) 2_675 .
Zn3 O5 Zn4 109.0(2) . .
Zn3 O5 Zn4 109.0(2) 3_465 .
C9 O6 Zn3 132.6(5) . .
C9 O7 Zn4 129.0(5) . .
Zn1 O8 Zn1 108.1(2) 2_775 .
Zn1 O8 Zn1 108.1(2) 2_775 3_575
Zn1 O8 Zn1 108.1(2) . 3_575
Zn1 O8 Zn2 110.78(19) 2_775 .
Zn1 O8 Zn2 110.78(19) . .
Zn1 O8 Zn2 110.78(19) 3_575 .
C16A O9 C16B 22(2) . .
C16A O9 Zn1 126(2) . 6_465
C16B O9 Zn1 123.6(10) . 6_465
O2 C1 O1 128.4(9) . .
O2 C1 C2 115.8(10) . .
O1 C1 C2 115.4(10) . .
C3A C2 C4A 120.4(17) . .
C3A C2 C3B 25.2(13) . .
C4A C2 C3B 112.3(18) . .
C3A C2 C4B 116.1(18) . .
C4A C2 C4B 24.6(13) . .
C3B C2 C4B 119.9(17) . .
C3A C2 C1 118.9(14) . .
C4A C2 C1 120.6(15) . .
C3B C2 C1 121.3(15) . .
C4B C2 C1 118.8(14) . .
C5A C3A C2 118(2) . .
C6A C4A C2 121(2) . .
C3A C5A C7 119(2) . .
C4A C6A C7 121(2) . .
C5B C3B C2 121(2) . .
C6B C4B C2 118(2) . .
C3B C5B C7 121(2) . .
C4B C6B C7 121(2) . .
C6A C7 C6B 24.6(13) . .
C6A C7 C5B 110.4(18) . .
C6B C7 C5B 118.4(17) . .
C6A C7 C5A 119.5(18) . .
C6B C7 C5A 116.5(17) . .
C5B C7 C5A 23.8(14) . .
C6A C7 C8 121.1(14) . .
C6B C7 C8 120.3(14) . .
C5B C7 C8 121.2(13) . .
C5A C7 C8 119.2(13) . .
O4 C8 O3 125.7(7) . .
O4 C8 C7 117.2(7) . .
O3 C8 C7 117.0(7) . .
O7 C9 O6 126.0(7) . .
O7 C9 C10 117.0(7) . .
O6 C9 C10 117.1(7) . .
C11 C10 C13B 117.6(10) . .
C11 C10 C13A 115.1(12) . .
C13B C10 C13A 34.6(11) . .
C11 C10 C9 121.4(7) . .
C13B C10 C9 119.3(10) . .
C13A C10 C9 119.2(12) . .
C12 C11 C10 121.4(8) . .
C11 C12 C15A 121(2) . .
C11 C12 C15B 119.4(14) . .
C15A C12 C15B 16(2) . .
C14A C13A C10 119(2) . .
C13A C14A C15A 122(3) . .
C12 C15A C14A 118(4) . .
C12 C15A C16A 118(4) . .
C14A C15A C16A 124(4) . .
O10A C16A O9 122(3) . .
O10A C16A C15A 116(4) . .
O9 C16A C15A 122(4) . .
C16A O10A Zn2 132(2) . 4_445
C14B C13B C10 121.2(15) . .
C13B C14B C15B 120.3(18) . .
C14B C15B C12 118(2) . .
C14B C15B C16B 121(2) . .
C12 C15B C16B 121(2) . .
O9 C16B O10B 128.4(18) . .
O9 C16B C15B 114.5(19) . .
O10B C16B C15B 116(2) . .
C16B O10B Zn2 132.3(13) . 4_445
C1S N1S C2S 123.4(9) . .
C1S N1S C3S 115.3(7) . .
C2S N1S C3S 120.4(8) . .
N1S C1S O1S 106.8(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O9 1.909(6) 8_664
Zn1 O8 1.927(3) .
Zn1 O3 1.947(5) .
Zn1 O4 1.946(5) 2_775
Zn1 Zn1 3.1206(14) 2_775
Zn1 Zn1 3.1206(14) 3_575
Zn2 O10B 1.955(10) 7_554
Zn2 O10B 1.955(10) 9_564
Zn2 O10B 1.955(10) 8_664
Zn2 O8 1.995(7) .
Zn2 O10A 2.10(2) 7_554
Zn2 O10A 2.10(2) 8_664
Zn2 O10A 2.10(2) 9_564
Zn2 O2W 2.27(2) .
Zn2 O2W 2.27(2) 3_575
Zn2 O2W 2.27(2) 2_775
Zn3 O1 1.910(7) .
Zn3 O2 1.909(6) 3_465
Zn3 O6 1.942(6) .
Zn3 O5 1.945(3) .
Zn4 O7 1.944(5) 2_675
Zn4 O7 1.944(5) 3_465
Zn4 O7 1.944(5) .
Zn4 O5 1.941(8) .
O1 C1 1.303(15) .
O2 C1 1.288(15) .
O2 Zn3 1.909(6) 2_675
O3 C8 1.251(10) .
O4 C8 1.253(10) .
O4 Zn1 1.947(5) 3_575
O5 Zn3 1.945(3) 2_675
O5 Zn3 1.945(3) 3_465
O6 C9 1.269(10) .
O7 C9 1.242(9) .
O8 Zn1 1.927(3) 2_775
O8 Zn1 1.927(3) 3_575
O9 C16A 1.19(4) .
O9 C16B 1.34(3) .
O9 Zn1 1.909(6) 6_465
C1 C2 1.507(14) .
C2 C3A 1.44(3) .
C2 C4A 1.41(3) .
C2 C3B 1.38(3) .
C2 C4B 1.43(3) .
C3A C5A 1.37(3) .
C4A C6A 1.33(3) .
C5A C7 1.45(3) .
C6A C7 1.39(3) .
C3B C5B 1.33(3) .
C4B C6B 1.37(3) .
C5B C7 1.38(3) .
C6B C7 1.43(3) .
C7 C8 1.489(11) .
C9 C10 1.485(11) .
C10 C11 1.368(13) .
C10 C13B 1.417(19) .
C10 C13A 1.46(3) .
C11 C12 1.378(12) .
C12 C15A 1.36(5) .
C12 C15B 1.40(3) .
C13A C14A 1.34(3) .
C14A C15A 1.41(6) .
C15A C16A 1.49(6) .
C16A O10A 1.28(4) .
O10A Zn2 2.10(2) 4_445
C13B C14B 1.33(2) .
C14B C15B 1.42(3) .
C15B C16B 1.49(3) .
C16B O10B 1.31(3) .
O10B Zn2 1.955(10) 4_445
O1S C1S 1.345(10) .
N1S C1S 1.343(8) .
N1S C2S 1.410(8) .
N1S C3S 1.449(9) .
