#------------------------------------------------------------------------------
#$Date: 2016-03-24 16:20:36 +0100 (jue 24 de mar de 2016) $
#$Revision: 179686 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/08/7000854.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_7000854
loop_
_publ_author_name
'Humphrey, Simon M.'
'Allan, Phoebe K.'
'Oungoulian, Shaunt E.'
'Ironside, Matthew S.'
'Wise, Erica R.'
_publ_section_title
;
 Metal--organophosphine and metal--organophosphonium frameworks with
 layered honeycomb-like structures
;
_journal_issue                   13
_journal_name_full               'Dalton Transactions'
_journal_page_first              2298
_journal_page_last               2305
_journal_paper_doi               10.1039/b820038f
_journal_year                    2009
_chemical_formula_moiety         'C47 H39 N O16 P2 Zn4, C3 H7 N O, 2(H2 O)'
_chemical_formula_sum            'C50 H50 N2 O19 P2 Zn4'
_chemical_formula_weight         1302.31
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 130.8320(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   32.5679(3)
_cell_length_b                   14.4250(2)
_cell_length_c                   22.2199(4)
_cell_measurement_reflns_used    38003
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      1.02
_cell_volume                     7898.3(2)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction
;
HKL Denzo and Scalepack (Otwinowski & Minor 1997)
;
_computing_publication_material  'SHELXL-97 (Sheldrick 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick 1997)'
_computing_structure_solution    'SIR-92 (Altomare et al. 1994)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'Thin slice ω and φ scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0643
_diffrn_reflns_av_sigmaI/netI    0.0593
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            29764
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         3.56
_exptl_absorpt_coefficient_mu    1.292
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.901
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements
Sortav (Blessing 1995)
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.095
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rod
_exptl_crystal_F_000             2648
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         1.623
_refine_diff_density_min         -0.630
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     341
_refine_ls_number_reflns         6877
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.1083
_refine_ls_R_factor_gt           0.0795
_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)+(0.1506P)²+20.2014P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2194
_refine_ls_wR_factor_ref         0.2393
_reflns_number_gt                4885
_reflns_number_total             6877
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b820038f.txt
_cod_data_source_block           sh0705
_cod_original_cell_volume        7898.25(19)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7000854
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn -0.04988(3) -0.02517(4) 0.07550(4) 0.0385(3) Uani 1 1 d . . .
P1 P -0.21871(7) 0.47612(10) 0.02658(11) 0.0433(4) Uani 1 1 d . . .
O1 O -0.09067(19) 0.0849(3) 0.0603(3) 0.0485(11) Uani 1 1 d . . .
C1 C -0.1776(2) 0.3870(4) 0.0284(4) 0.0399(14) Uani 1 1 d . . .
Zn2 Zn -0.00597(3) 0.10548(5) 0.01428(5) 0.0432(3) Uani 1 1 d . . .
O2 O -0.05431(19) 0.1819(3) 0.0265(3) 0.0516(12) Uani 1 1 d . . .
C2 C -0.1770(3) 0.2998(4) 0.0559(4) 0.0505(17) Uani 1 1 d . . .
H2 H -0.1970 0.2896 0.0727 0.061 Uiso 1 1 calc R . .
C3 C -0.1478(3) 0.2288(4) 0.0589(4) 0.0498(17) Uani 1 1 d . . .
H3 H -0.1489 0.1692 0.0760 0.060 Uiso 1 1 calc R . .
O3 O -0.07270(19) 0.8594(3) 0.0940(3) 0.0490(11) Uani 1 1 d . . .
C4 C -0.1171(2) 0.2422(4) 0.0375(4) 0.0395(14) Uani 1 1 d . . .
O4 O -0.1435(2) 0.8867(4) -0.0294(4) 0.0760(17) Uani 1 1 d . . .
C5 C -0.1180(3) 0.3288(4) 0.0094(5) 0.0548(18) Uani 1 1 d . . .
H5 H -0.0982 0.3389 -0.0077 0.066 Uiso 1 1 calc R . .
O5 O -0.47749(18) 0.5087(3) -0.3203(3) 0.0483(11) Uani 1 1 d . . .
C6 C -0.1475(3) 0.4002(5) 0.0062(5) 0.059(2) Uani 1 1 d . . .
H6 H -0.1469 0.4596 -0.0117 0.071 Uiso 1 1 calc R . .
O6 O -0.44613(18) 0.4163(3) -0.3623(3) 0.0477(11) Uani 1 1 d . . .
O7 O -0.04307(18) -0.0227(3) -0.0055(3) 0.0410(10) Uani 1 1 d . . .
H7A H -0.0804 -0.0209 -0.0589 0.049 Uiso 1 1 calc R . .
C7 C -0.0845(3) 0.1645(4) 0.0413(4) 0.0451(16) Uani 1 1 d . . .
C8 C -0.1906(3) 0.5837(4) 0.0226(4) 0.0448(15) Uani 1 1 d . . .
C9 C -0.1349(3) 0.6000(5) 0.0832(5) 0.068(2) Uani 1 1 d . . .
H9 H -0.1123 0.5541 0.1227 0.082 Uiso 1 1 calc R . .
C10 C -0.1130(3) 0.6827(5) 0.0852(5) 0.066(2) Uani 1 1 d . . .
H10 H -0.0754 0.6937 0.1269 0.080 Uiso 1 1 calc R . .
C11 C -0.1442(3) 0.7495(4) 0.0284(4) 0.0459(15) Uani 1 1 d . . .
C12 C -0.1990(4) 0.7345(5) -0.0275(6) 0.079(3) Uani 1 1 d . . .
H12 H -0.2219 0.7821 -0.0645 0.095 Uiso 1 1 calc R . .
C13 C -0.2210(3) 0.6531(6) -0.0309(5) 0.076(3) Uani 1 1 d . . .
H13 H -0.2589 0.6440 -0.0721 0.091 Uiso 1 1 calc R . .
C14 C -0.1193(3) 0.8378(4) 0.0299(5) 0.0501(17) Uani 1 1 d . . .
C15 C -0.2844(2) 0.4681(4) -0.0760(4) 0.0382(14) Uani 1 1 d . . .
C16 C -0.3280(2) 0.5100(4) -0.0905(4) 0.0421(14) Uani 1 1 d . . .
H16 H -0.3235 0.5400 -0.0485 0.051 Uiso 1 1 calc R . .
C17 C -0.3784(3) 0.5085(4) -0.1664(4) 0.0417(14) Uani 1 1 d . . .
H17 H -0.4082 0.5387 -0.1762 0.050 Uiso 1 1 calc R . .
C18 C -0.3860(3) 0.4634(4) -0.2282(4) 0.0393(14) Uani 1 1 d . . .
C19 C -0.3424(3) 0.4185(5) -0.2125(4) 0.0477(16) Uani 1 1 d . . .
H19 H -0.3473 0.3858 -0.2540 0.057 Uiso 1 1 calc R . .
C20 C -0.2919(3) 0.4208(4) -0.1379(4) 0.0507(17) Uani 1 1 d . . .
H20 H -0.2621 0.3904 -0.1281 0.061 Uiso 1 1 calc R . .
C21 C -0.4405(3) 0.4618(4) -0.3106(4) 0.0426(15) Uani 1 1 d . . .
O110 O 0.0377(10) 0.4551(14) 0.2560(14) 0.182(9) Uiso 0.50 1 d PD A -1
N110 N 0.0282(7) 0.2976(11) 0.2378(11) 0.121(7) Uiso 0.50 1 d PD A -1
C110 C 0.0221(8) 0.3746(13) 0.2627(14) 0.136(10) Uiso 0.50 1 d PD A -1
H11G H 0.0060 0.3721 0.2862 0.164 Uiso 0.50 1 calc PR A -1
C111 C 0.0529(11) 0.2977(17) 0.2079(17) 0.140(10) Uiso 0.50 1 d PD A -1
H11A H 0.0427 0.3538 0.1760 0.210 Uiso 0.50 1 calc PR A -1
H11B H 0.0417 0.2429 0.1743 0.210 Uiso 0.50 1 calc PR A -1
H11C H 0.0923 0.2965 0.2515 0.210 Uiso 0.50 1 calc PR A -1
C112 C 0.0141(9) 0.2168(12) 0.2487(15) 0.101(7) Uiso 0.50 1 d PD A -1
H11D H -0.0001 0.2273 0.2757 0.151 Uiso 0.50 1 calc PR A -1
H11E H 0.0460 0.1763 0.2814 0.151 Uiso 0.50 1 calc PR A -1
H11F H -0.0139 0.1875 0.1970 0.151 Uiso 0.50 1 calc PR A -1
O120 O -0.0638(3) 0.1340(5) -0.1072(4) 0.0289(15) Uiso 0.50 1 d PD . .
N120 N -0.1222(6) 0.2059(10) -0.2280(8) 0.080(4) Uiso 0.50 1 d PD . .
C120 C -0.0765(7) 0.1808(11) -0.1593(8) 0.092(6) Uiso 0.50 1 d PD . .
H12G H -0.0461 0.2079 -0.1495 0.138 Uiso 0.50 1 calc PR . .
C121 C -0.1690(8) 0.1717(19) -0.2513(15) 0.135(9) Uiso 0.50 1 d PD . .
H12A H -0.1996 0.2011 -0.3014 0.202 Uiso 0.50 1 calc PR . .
H12B H -0.1715 0.1845 -0.2104 0.202 Uiso 0.50 1 calc PR . .
H12C H -0.1702 0.1046 -0.2591 0.202 Uiso 0.50 1 calc PR . .
C122 C -0.1223(9) 0.2532(16) -0.2766(13) 0.118(8) Uiso 0.50 1 d PD . .
H12D H -0.0853 0.2742 -0.2501 0.176 Uiso 0.50 1 calc PR . .
H12E H -0.1461 0.3071 -0.2946 0.176 Uiso 0.50 1 calc PR . .
H12F H -0.1356 0.2146 -0.3225 0.176 Uiso 0.50 1 calc PR . .
O201 O 0.0000 0.2184(8) 0.7500 0.108(3) Uiso 1 2 d S . .
O202 O 0.0106(8) 0.4065(12) 0.7178(11) 0.123(5) Uiso 0.50 1 d P . .
O100 O 0.0339(3) 0.2258(4) 0.0281(4) 0.0215(14) Uiso 0.50 1 d PD . .
H10F H 0.0078 0.2727 -0.0049 0.026 Uiso 0.50 1 calc PR . .
C101 C 0.1458(8) 0.2177(14) 0.1353(11) 0.083(5) Uiso 0.50 1 d PD . .
H10A H 0.1750 0.2632 0.1582 0.124 Uiso 0.50 1 calc PR . .
H10B H 0.1502 0.1679 0.1100 0.124 Uiso 0.50 1 calc PR . .
H10C H 0.1473 0.1918 0.1775 0.124 Uiso 0.50 1 calc PR . .
C100 C 0.0907(8) 0.265(3) 0.073(3) 0.30(3) Uiso 0.50 1 d PD . .
H10D H 0.0920 0.3221 0.0992 0.358 Uiso 0.50 1 calc PR . .
H10E H 0.0911 0.2869 0.0310 0.358 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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7 Zn1 O1 107.48(18) . . ?
O7 Zn1 O5 108.27(19) . 8_556 ?
O1 Zn1 O5 105.2(2) . 8_556 ?
O7 Zn1 O3 119.50(18) . 1_545 ?
O1 Zn1 O3 114.57(19) . 1_545 ?
O5 Zn1 O3 100.50(19) 8_556 1_545 ?
C8 P1 C1 102.3(3) . . ?
C8 P1 C15 101.9(3) . . ?
C1 P1 C15 102.9(3) . . ?
C7 O1 Zn1 123.3(4) . . ?
C6 C1 C2 118.4(6) . . ?
C6 C1 P1 125.3(5) . . ?
C2 C1 P1 116.2(5) . . ?
O100 Zn2 O2 89.5(2) . . ?
O100 Zn2 O120 88.5(3) . . ?
O2 Zn2 O120 86.8(2) . . ?
O100 Zn2 O7 173.6(2) . . ?
O2 Zn2 O7 96.49(17) . . ?
O120 Zn2 O7 89.6(2) . . ?
O100 Zn2 O7 92.8(2) . 5 ?
O2 Zn2 O7 177.03(17) . 5 ?
O120 Zn2 O7 95.1(2) . 5 ?
O7 Zn2 O7 81.29(17) . 5 ?
O100 Zn2 O6 88.6(2) . 8_556 ?
O2 Zn2 O6 92.55(19) . 8_556 ?
O120 Zn2 O6 177.1(2) . 8_556 ?
O7 Zn2 O6 93.26(16) . 8_556 ?
O7 Zn2 O6 85.63(17) 5 8_556 ?
C7 O2 Zn2 136.1(4) . . ?
C3 C2 C1 120.5(6) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C2 C3 C4 121.0(6) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C14 O3 Zn1 108.2(4) . 1_565 ?
C3 C4 C5 118.5(6) . . ?
C3 C4 C7 121.3(5) . . ?
C5 C4 C7 120.2(6) . . ?
C6 C5 C4 120.4(6) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C21 O5 Zn1 122.6(4) . 8_455 ?
C1 C6 C5 121.1(6) . . ?
C1 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C21 O6 Zn2 138.0(4) . 8_455 ?
Zn1 O7 Zn2 102.77(18) . . ?
Zn1 O7 Zn2 128.8(2) . 5 ?
Zn2 O7 Zn2 98.71(17) . 5 ?
Zn1 O7 H7A 108.2 . . ?
Zn2 O7 H7A 108.2 . . ?
Zn2 O7 H7A 108.2 5 . ?
O2 C7 O1 125.9(6) . . ?
O2 C7 C4 118.7(5) . . ?
O1 C7 C4 115.4(6) . . ?
C13 C8 C9 117.3(6) . . ?
C13 C8 P1 124.4(5) . . ?
C9 C8 P1 118.0(5) . . ?
C10 C9 C8 119.6(7) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C11 C10 C9 121.7(7) . . ?
C11 C10 H10 119.2 . . ?
C9 C10 H10 119.2 . . ?
C12 C11 C10 117.8(6) . . ?
C12 C11 C14 121.3(6) . . ?
C10 C11 C14 120.9(6) . . ?
C13 C12 C11 121.2(7) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C12 C13 C8 122.3(7) . . ?
C12 C13 H13 118.9 . . ?
C8 C13 H13 118.9 . . ?
O4 C14 O3 121.5(6) . . ?
O4 C14 C11 120.6(7) . . ?
O3 C14 C11 117.9(6) . . ?
C16 C15 C20 119.5(6) . . ?
C16 C15 P1 116.6(5) . . ?
C20 C15 P1 123.9(5) . . ?
C15 C16 C17 120.0(6) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 C18 121.0(6) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
C19 C18 C17 118.7(6) . . ?
C19 C18 C21 120.0(6) . . ?
C17 C18 C21 121.3(5) . . ?
C20 C19 C18 121.0(6) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C19 C20 C15 119.8(6) . . ?
C19 C20 H20 120.1 . . ?
C15 C20 H20 120.1 . . ?
O6 C21 O5 125.5(6) . . ?
O6 C21 C18 119.0(6) . . ?
O5 C21 C18 115.5(6) . . ?
C110 N110 C112 119.9(15) . . ?
C110 N110 C111 121.0(15) . . ?
C112 N110 C111 118.8(15) . . ?
N110 C110 O110 121.4(19) . . ?
N110 C110 H11G 119.3 . . ?
O110 C110 H11G 119.3 . . ?
N110 C111 H11A 109.5 . . ?
N110 C111 H11B 109.5 . . ?
H11A C111 H11B 109.5 . . ?
N110 C111 H11C 109.5 . . ?
H11A C111 H11C 109.5 . . ?
H11B C111 H11C 109.5 . . ?
N110 C112 H11D 109.5 . . ?
N110 C112 H11E 109.5 . . ?
H11D C112 H11E 109.5 . . ?
N110 C112 H11F 109.5 . . ?
H11D C112 H11F 109.5 . . ?
H11E C112 H11F 109.5 . . ?
C120 O120 Zn2 147.0(10) . . ?
C122 N120 C120 120.7(14) . . ?
C122 N120 C121 119.7(14) . . ?
C120 N120 C121 119.1(13) . . ?
O120 C120 N120 136.2(17) . . ?
O120 C120 H12G 111.9 . . ?
N120 C120 H12G 111.9 . . ?
N120 C121 H12A 109.5 . . ?
N120 C121 H12B 109.5 . . ?
H12A C121 H12B 109.5 . . ?
N120 C121 H12C 109.5 . . ?
H12A C121 H12C 109.5 . . ?
H12B C121 H12C 109.5 . . ?
N120 C122 H12D 109.5 . . ?
N120 C122 H12E 109.5 . . ?
H12D C122 H12E 109.5 . . ?
N120 C122 H12F 109.5 . . ?
H12D C122 H12F 109.5 . . ?
H12E C122 H12F 109.5 . . ?
C100 O100 Zn2 141.9(14) . . ?
C100 O100 H10F 109.1 . . ?
Zn2 O100 H10F 109.1 . . ?
C100 C101 H10A 109.5 . . ?
C100 C101 H10B 109.5 . . ?
H10A C101 H10B 109.5 . . ?
C100 C101 H10C 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
O100 C100 C101 129(3) . . ?
O100 C100 H10D 105.2 . . ?
C101 C100 H10D 105.2 . . ?
O100 C100 H10E 105.2 . . ?
C101 C100 H10E 105.2 . . ?
H10D C100 H10E 105.9 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O7 1.951(4) . ?
Zn1 O1 1.953(4) . ?
Zn1 O5 1.959(4) 8_556 ?
Zn1 O3 1.973(4) 1_545 ?
P1 C8 1.832(6) . ?
P1 C1 1.838(6) . ?
P1 C15 1.846(6) . ?
O1 C7 1.283(7) . ?
C1 C6 1.369(10) . ?
C1 C2 1.392(9) . ?
Zn2 O100 2.066(6) . ?
Zn2 O2 2.080(4) . ?
Zn2 O120 2.087(7) . ?
Zn2 O7 2.093(4) . ?
Zn2 O7 2.103(4) 5 ?
Zn2 O6 2.104(5) 8_556 ?
O2 C7 1.250(8) . ?
C2 C3 1.369(9) . ?
C2 H2 0.9500 . ?
C3 C4 1.376(9) . ?
C3 H3 0.9500 . ?
O3 C14 1.266(8) . ?
O3 Zn1 1.973(4) 1_565 ?
C4 C5 1.387(9) . ?
C4 C7 1.507(8) . ?
O4 C14 1.223(9) . ?
C5 C6 1.378(9) . ?
C5 H5 0.9500 . ?
O5 C21 1.272(8) . ?
O5 Zn1 1.959(4) 8_455 ?
C6 H6 0.9500 . ?
O6 C21 1.229(8) . ?
O6 Zn2 2.104(5) 8_455 ?
O7 Zn2 2.103(4) 5 ?
O7 H7A 1.0000 . ?
C8 C13 1.363(10) . ?
C8 C9 1.403(10) . ?
C9 C10 1.375(10) . ?
C9 H9 0.9500 . ?
C10 C11 1.370(10) . ?
C10 H10 0.9500 . ?
C11 C12 1.368(10) . ?
C11 C14 1.499(9) . ?
C12 C13 1.351(11) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C15 C16 1.373(9) . ?
C15 C20 1.406(9) . ?
C16 C17 1.386(9) . ?
C16 H16 0.9500 . ?
C17 C18 1.387(9) . ?
C17 H17 0.9500 . ?
C18 C19 1.384(9) . ?
C18 C21 1.500(9) . ?
C19 C20 1.374(10) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
O110 C110 1.315(18) . ?
N110 C110 1.313(17) . ?
N110 C112 1.331(15) . ?
N110 C111 1.335(17) . ?
C110 H11G 0.9500 . ?
C111 H11A 0.9800 . ?
C111 H11B 0.9800 . ?
C111 H11C 0.9800 . ?
C112 H11D 0.9800 . ?
C112 H11E 0.9800 . ?
C112 H11F 0.9800 . ?
O120 C120 1.156(14) . ?
N120 C122 1.276(15) . ?
N120 C120 1.305(15) . ?
N120 C121 1.345(16) . ?
C120 H12G 0.9500 . ?
C121 H12A 0.9800 . ?
C121 H12B 0.9800 . ?
C121 H12C 0.9800 . ?
C122 H12D 0.9800 . ?
C122 H12E 0.9800 . ?
C122 H12F 0.9800 . ?
O100 C100 1.526(19) . ?
O100 H10F 0.9500 . ?
C101 C100 1.537(19) . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
C100 H10D 0.9900 . ?
C100 H10E 0.9900 . ?
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 0.298 -0.156 0.298 1118 206 ' '
2 0.318 0.118 0.818 1118 206 ' '
