#------------------------------------------------------------------------------
#$Date: 2016-03-22 13:49:12 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178979 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/02/4120218.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_4120218
loop_
_publ_author_name
'Daiki Umeyama'
'Satoshi Horike'
'Munehiro Inukai'
'Susumu Kitagawa'
_publ_contact_author_address
;
Department of Synthetic Chemistry and Biological Chemistry
Graduate School of Engineering, Kyoto University
Katsura, Nishikyo-ku
Kyoto
615-8510
JAPAN
;
_publ_contact_author_email       KITAGAWA@SBCHEM.KYOTO-U.AC.JP
_publ_contact_author_name        'Susumu Kitagawa'
_publ_section_title
;
 Integration of Intrinsic Proton Conduction and Guest-Accessible Nanospace
 into a Coordination Polymer
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11345
_journal_page_last               11350
_journal_paper_doi               10.1021/ja4051668
_journal_volume                  135
_journal_year                    2013
_chemical_formula_sum            'C7 H11 N2 O27 P6 Zn3'
_chemical_formula_weight         937.11
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                115.820(7)
_cell_angle_beta                 99.384(10)
_cell_angle_gamma                99.565(15)
_cell_formula_units_Z            2
_cell_length_a                   7.4768(15)
_cell_length_b                   14.377(3)
_cell_length_c                   15.145(4)
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3
_cell_volume                     1393.3(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0737
_diffrn_reflns_av_sigmaI/netI    0.1245
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11027
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.10
_exptl_absorpt_coefficient_mu    3.021
_exptl_absorpt_correction_T_max  0.5833
_exptl_absorpt_correction_T_min  0.5833
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.234
_exptl_crystal_description       prism
_exptl_crystal_F_000             926
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.025
_refine_diff_density_min         -1.723
_refine_diff_density_rms         0.335
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.224
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         6073
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.223
_refine_ls_R_factor_all          0.0866
_refine_ls_R_factor_gt           0.0649
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1851
_refine_ls_wR_factor_ref         0.2051
_reflns_number_gt                4448
_reflns_number_total             6073
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja4051668_si_002.cif
_cod_data_source_block           ZnP-Hbim
_cod_original_cell_volume        1393.4(5)
_cod_database_code               4120218
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8422(13) 0.6003(8) 0.4853(7) 0.037(2) Uani 1 1 d . . .
H1 H 0.9087 0.6707 0.5047 0.044 Uiso 1 1 calc R . .
C2 C 0.7627(16) 0.5253(10) 0.3858(7) 0.050(3) Uani 1 1 d . . .
H2 H 0.7743 0.5453 0.3352 0.060 Uiso 1 1 calc R . .
C3 C 0.6656(15) 0.4209(10) 0.3560(7) 0.049(3) Uani 1 1 d . . .
H3 H 0.6138 0.3724 0.2864 0.059 Uiso 1 1 calc R . .
C4 C 0.6444(14) 0.3881(8) 0.4257(7) 0.040(2) Uani 1 1 d . . .
H4 H 0.5797 0.3174 0.4060 0.048 Uiso 1 1 calc R . .
C5 C 0.7207(11) 0.4616(6) 0.5257(6) 0.0248(17) Uani 1 1 d . . .
C6 C 0.8179(11) 0.5653(6) 0.5559(6) 0.0219(16) Uani 1 1 d . . .
C7 C 0.8184(12) 0.5481(7) 0.6922(6) 0.0297(19) Uani 1 1 d . . .
H5 H 0.8377 0.5646 0.7609 0.036 Uiso 1 1 calc R . .
N1 N 0.8809(9) 0.6163(5) 0.6609(5) 0.0243(14) Uani 1 1 d . . .
N2 N 0.7259(10) 0.4546(5) 0.6154(5) 0.0254(15) Uani 1 1 d . . .
O1 O 0.9904(7) 0.0073(4) 0.7990(4) 0.0152(10) Uani 1 1 d . . .
O2 O 1.0520(7) -0.1633(4) 0.7939(4) 0.0208(11) Uani 1 1 d . A .
O3 O 0.776(2) -0.1727(11) 0.6634(12) 0.025(4) Uiso 0.402(15) 1 d P A 2
O4 O 0.7503(13) -0.1699(7) 0.7056(8) 0.025(2) Uiso 0.598(15) 1 d P A 1
O5 O 0.752(2) -0.1058(11) 0.8412(11) 0.026(4) Uiso 0.402(15) 1 d P A 2
O6 O 0.8582(14) -0.0733(7) 0.8976(7) 0.024(3) Uiso 0.598(15) 1 d P A 1
O17 O 0.9395(7) 0.3323(4) 1.0726(4) 0.0206(11) Uani 1 1 d . . .
O16 O 1.0875(7) 0.1880(4) 0.9998(4) 0.0158(10) Uani 1 1 d . . .
O7 O 0.6908(6) 0.1904(4) 0.7110(3) 0.0142(10) Uani 1 1 d . A .
O9 O 0.7614(7) 0.2011(4) 0.5576(3) 0.0174(10) Uani 1 1 d . . .
O10 O 0.5225(7) 0.2845(4) 0.6328(4) 0.0194(11) Uani 1 1 d . . .
O8 O 0.4529(7) 0.0835(4) 0.5403(4) 0.0202(11) Uani 1 1 d . . .
O19 O 0.3947(6) 0.0875(4) 0.7877(3) 0.0129(9) Uani 1 1 d . A .
O20 O 0.5884(6) -0.0263(4) 0.6881(3) 0.0137(10) Uani 1 1 d . A .
O21 O 0.2350(7) -0.0672(4) 0.6186(3) 0.0181(11) Uani 1 1 d . . .
O22 O 0.3775(7) -0.1015(4) 0.7611(4) 0.0217(11) Uani 1 1 d . . .
O15 O 0.7913(6) 0.1843(4) 0.8886(3) 0.0128(10) Uani 1 1 d . A .
O18 O 0.7692(7) 0.1448(4) 1.0295(4) 0.0225(12) Uani 1 1 d . . .
O23 O 0.0978(6) 0.1965(4) 0.7967(3) 0.0123(10) Uani 1 1 d . . .
O24 O 0.3894(6) 0.3031(4) 0.7848(3) 0.0132(10) Uani 1 1 d . A .
O25 O 0.1006(7) 0.2385(4) 0.6503(4) 0.0219(11) Uani 1 1 d . . .
O11 O 0.4669(6) 0.2716(4) 0.9643(3) 0.0134(10) Uani 1 1 d . A .
O14 O 0.3801(7) 0.3486(4) 1.1300(4) 0.0210(11) Uani 1 1 d . . .
O12 O 0.6971(6) 0.4277(4) 1.1213(4) 0.0156(10) Uani 1 1 d . . .
O13 O 0.4070(7) 0.4550(4) 1.0362(4) 0.0214(11) Uani 1 1 d . . .
O27 O 0.8886(7) 0.0055(4) 0.5993(4) 0.0212(11) Uani 1 1 d D A .
H29 H 0.853(12) -0.014(6) 0.530(2) 0.025 Uiso 1 1 d D . .
H27 H 0.988(8) -0.022(6) 0.577(6) 0.025 Uiso 1 1 d D . .
O28 O 0.7803(7) 0.3925(4) 0.9029(4) 0.0206(11) Uani 1 1 d D A .
H28 H 0.744(11) 0.456(4) 0.921(6) 0.025 Uiso 1 1 d D . .
O29 O 0.3626(7) 0.0680(4) 0.9693(4) 0.0199(11) Uani 1 1 d D A .
H31 H 0.492(4) 0.087(6) 1.001(6) 0.024 Uiso 1 1 d D . .
H30 H 0.336(11) 0.009(4) 0.981(6) 0.024 Uiso 1 1 d D . .
P1 P 0.9130(3) -0.10109(15) 0.78998(17) 0.0243(5) Uani 1 1 d . . .
P4 P 0.8980(2) 0.21279(14) 0.99395(13) 0.0115(4) Uani 1 1 d . . .
P2 P 0.6096(2) 0.18613(15) 0.60903(13) 0.0130(4) Uani 1 1 d . . .
P5 P 0.4026(2) -0.02289(14) 0.71399(13) 0.0122(4) Uani 1 1 d . . .
P6 P 0.1773(2) 0.27807(14) 0.76591(13) 0.0117(4) Uani 1 1 d . . .
P3 P 0.4914(2) 0.37673(14) 1.06105(13) 0.0129(4) Uani 1 1 d . . .
Zn1 Zn 0.83368(11) 0.09098(6) 0.73898(6) 0.0129(2) Uani 1 1 d . . .
Zn2 Zn 0.58501(11) 0.24610(6) 0.84216(6) 0.0127(2) Uani 1 1 d . . .
Zn3 Zn 0.23114(11) 0.13643(6) 0.88749(6) 0.0124(2) Uani 1 1 d . . .
O26 O 0.1134(7) 0.3812(4) 0.8263(4) 0.0203(11) Uani 1 1 d . . .
H33 H 0.910(4) 0.411(6) 0.906(6) 0.024 Uiso 1 1 d D . .
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'
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'
H H 0.0000 0.0000 '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
C2 C1 C6 115.4(9) . .
C2 C1 H1 122.3 . .
C6 C1 H1 122.3 . .
C1 C2 C3 123.0(9) . .
C1 C2 H2 118.5 . .
C3 C2 H2 118.5 . .
C4 C3 C2 120.8(9) . .
C4 C3 H3 119.6 . .
C2 C3 H3 119.6 . .
C3 C4 C5 117.5(9) . .
C3 C4 H4 121.3 . .
C5 C4 H4 121.3 . .
C4 C5 C6 122.0(8) . .
C4 C5 N2 132.1(8) . .
C6 C5 N2 105.8(7) . .
C5 C6 N1 106.8(7) . .
C5 C6 C1 121.3(8) . .
N1 C6 C1 131.8(8) . .
N2 C7 N1 111.1(7) . .
N2 C7 H5 124.4 . .
N1 C7 H5 124.4 . .
C7 N1 C6 108.0(7) . .
C7 N2 C5 108.1(7) . .
P1 O1 Zn3 136.2(3) . 1_655
P1 O1 Zn1 125.9(3) . .
Zn3 O1 Zn1 96.74(19) 1_655 .
P4 O16 Zn3 129.6(3) . 1_655
P2 O7 Zn1 128.9(3) . .
P2 O7 Zn2 127.1(3) . .
Zn1 O7 Zn2 98.92(19) . .
P5 O19 Zn3 131.4(3) . .
P5 O19 Zn2 131.0(3) . .
Zn3 O19 Zn2 96.80(18) . .
P5 O20 Zn1 131.4(3) . .
P4 O15 Zn2 129.9(3) . .
P4 O15 Zn1 132.3(3) . .
Zn2 O15 Zn1 96.92(18) . .
P6 O23 Zn1 128.5(3) . 1_455
P6 O23 Zn3 131.0(3) . .
Zn1 O23 Zn3 99.57(19) 1_455 .
P6 O24 Zn2 132.1(3) . .
P3 O11 Zn2 128.9(3) . .
P3 O11 Zn3 128.1(3) . .
Zn2 O11 Zn3 98.17(18) . .
Zn1 O27 H29 144(5) . .
Zn1 O27 H27 136(5) . .
H29 O27 H27 78(6) . .
Zn2 O28 H28 122(5) . .
Zn2 O28 H33 132(5) . .
H28 O28 H33 105(7) . .
Zn3 O29 H31 126(5) . .
Zn3 O29 H30 140(5) . .
H31 O29 H30 94(7) . .
O4 P1 O2 109.3(4) . .
O4 P1 O1 115.5(5) . .
O2 P1 O1 116.0(3) . .
O4 P1 O5 76.3(7) . .
O2 P1 O5 119.3(5) . .
O1 P1 O5 114.0(5) . .
O4 P1 O6 109.8(5) . .
O2 P1 O6 101.0(4) . .
O1 P1 O6 104.0(4) . .
O5 P1 O6 34.2(5) . .
O4 P1 O3 22.1(6) . .
O2 P1 O3 103.7(5) . .
O1 P1 O3 101.5(5) . .
O5 P1 O3 97.6(7) . .
O6 P1 O3 131.6(6) . .
O15 P4 O16 114.1(3) . .
O15 P4 O17 114.4(3) . .
O16 P4 O17 105.2(3) . .
O15 P4 O18 105.9(3) . .
O16 P4 O18 109.2(3) . .
O17 P4 O18 107.9(3) . .
O9 P2 O8 112.3(3) . .
O9 P2 O7 111.9(3) . .
O8 P2 O7 110.7(3) . .
O9 P2 O10 106.1(3) . .
O8 P2 O10 108.2(3) . .
O7 P2 O10 107.3(3) . .
O20 P5 O19 114.0(3) . .
O20 P5 O21 112.6(3) . .
O19 P5 O21 107.5(3) . .
O20 P5 O22 104.1(3) . .
O19 P5 O22 110.9(3) . .
O21 P5 O22 107.6(3) . .
O23 P6 O24 113.3(3) . .
O23 P6 O25 112.0(3) . .
O24 P6 O25 104.9(3) . .
O23 P6 O26 106.7(3) . .
O24 P6 O26 111.4(3) . .
O25 P6 O26 108.4(3) . .
O12 P3 O13 111.1(3) . .
O12 P3 O11 111.5(3) . .
O13 P3 O11 111.2(3) . .
O12 P3 O14 107.7(3) . .
O13 P3 O14 107.7(3) . .
O11 P3 O14 107.5(3) . .
O20 Zn1 O7 91.08(19) . .
O20 Zn1 O23 172.26(18) . 1_655
O7 Zn1 O23 96.57(18) . 1_655
O20 Zn1 O27 88.1(2) . .
O7 Zn1 O27 101.6(2) . .
O23 Zn1 O27 91.5(2) 1_655 .
O20 Zn1 O1 92.28(19) . .
O7 Zn1 O1 168.96(18) . .
O23 Zn1 O1 79.98(17) 1_655 .
O27 Zn1 O1 89.00(19) . .
O20 Zn1 O15 94.58(18) . .
O7 Zn1 O15 79.49(17) . .
O23 Zn1 O15 85.69(18) 1_655 .
O27 Zn1 O15 177.1(2) . .
O1 Zn1 O15 89.76(17) . .
O24 Zn2 O28 90.02(19) . .
O24 Zn2 O15 174.91(18) . .
O28 Zn2 O15 89.8(2) . .
O24 Zn2 O11 90.14(18) . .
O28 Zn2 O11 99.9(2) . .
O15 Zn2 O11 94.90(17) . .
O24 Zn2 O7 94.58(18) . .
O28 Zn2 O7 89.3(2) . .
O15 Zn2 O7 80.34(17) . .
O11 Zn2 O7 169.65(19) . .
O24 Zn2 O19 95.11(18) . .
O28 Zn2 O19 174.58(19) . .
O15 Zn2 O19 85.28(18) . .
O11 Zn2 O19 78.35(18) . .
O7 Zn2 O19 92.04(18) . .
O19 Zn3 O16 174.36(18) . 1_455
O19 Zn3 O1 96.82(19) . 1_455
O16 Zn3 O1 86.85(19) 1_455 1_455
O19 Zn3 O29 89.14(19) . .
O16 Zn3 O29 86.13(19) 1_455 .
O1 Zn3 O29 97.6(2) 1_455 .
O19 Zn3 O11 81.00(18) . .
O16 Zn3 O11 95.77(19) 1_455 .
O1 Zn3 O11 173.79(18) 1_455 .
O29 Zn3 O11 88.19(19) . .
O19 Zn3 O23 88.22(18) . .
O16 Zn3 O23 96.63(18) 1_455 .
O1 Zn3 O23 80.25(18) 1_455 .
O29 Zn3 O23 176.38(19) . .
O11 Zn3 O23 93.84(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.367(13) .
C1 C6 1.388(11) .
C1 H1 0.9400 .
C2 C3 1.387(16) .
C2 H2 0.9400 .
C3 C4 1.351(14) .
C3 H3 0.9400 .
C4 C5 1.364(12) .
C4 H4 0.9400 .
C5 C6 1.378(11) .
C5 N2 1.400(10) .
C6 N1 1.384(10) .
C7 N2 1.306(10) .
C7 N1 1.314(11) .
C7 H5 0.9400 .
O1 P1 1.507(5) .
O1 Zn3 2.102(5) 1_655
O1 Zn1 2.173(5) .
O2 P1 1.489(5) .
O3 P1 1.754(15) .
O4 P1 1.444(10) .
O5 P1 1.540(14) .
O6 P1 1.639(9) .
O17 P4 1.545(5) .
O16 P4 1.516(5) .
O16 Zn3 2.087(5) 1_655
O7 P2 1.536(5) .
O7 Zn1 2.061(5) .
O7 Zn2 2.133(5) .
O9 P2 1.515(5) .
O10 P2 1.579(5) .
O8 P2 1.524(6) .
O19 P5 1.510(5) .
O19 Zn3 2.058(5) .
O19 Zn2 2.192(5) .
O20 P5 1.506(5) .
O20 Zn1 2.044(5) .
O21 P5 1.551(5) .
O22 P5 1.580(5) .
O15 P4 1.502(5) .
O15 Zn2 2.076(4) .
O15 Zn1 2.182(4) .
O18 P4 1.577(5) .
O23 P6 1.510(5) .
O23 Zn1 2.062(5) 1_455
O23 Zn3 2.122(4) .
O24 P6 1.516(5) .
O24 Zn2 2.042(4) .
O25 P6 1.553(5) .
O11 P3 1.535(5) .
O11 Zn2 2.095(5) .
O11 Zn3 2.112(5) .
O14 P3 1.576(5) .
O12 P3 1.523(5) .
O13 P3 1.528(5) .
O27 Zn1 2.083(5) .
O27 H29 0.94(2) .
O27 H27 0.94(2) .
O28 Zn2 2.065(5) .
O28 H28 0.94(2) .
O28 H33 0.95(2) .
O29 Zn3 2.111(5) .
O29 H31 0.94(2) .
O29 H30 0.94(2) .
P6 O26 1.568(5) .
Zn1 O23 2.062(5) 1_655
Zn3 O16 2.087(5) 1_455
Zn3 O1 2.102(5) 1_455
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
C6 C1 C2 C3 -0.6(15) . .
C1 C2 C3 C4 0.2(17) . .
C2 C3 C4 C5 0.5(15) . .
C3 C4 C5 C6 -0.8(14) . .
C3 C4 C5 N2 -179.4(9) . .
C4 C5 C6 N1 -177.9(8) . .
N2 C5 C6 N1 1.1(9) . .
C4 C5 C6 C1 0.3(13) . .
N2 C5 C6 C1 179.3(7) . .
C2 C1 C6 C5 0.3(13) . .
C2 C1 C6 N1 178.0(9) . .
N2 C7 N1 C6 2.8(10) . .
C5 C6 N1 C7 -2.4(9) . .
C1 C6 N1 C7 179.7(9) . .
N1 C7 N2 C5 -2.1(10) . .
C4 C5 N2 C7 179.4(9) . .
C6 C5 N2 C7 0.6(9) . .
Zn3 O1 P1 O4 -171.3(6) 1_655 .
Zn1 O1 P1 O4 24.2(6) . .
Zn3 O1 P1 O2 -41.6(5) 1_655 .
Zn1 O1 P1 O2 154.0(3) . .
Zn3 O1 P1 O5 103.0(7) 1_655 .
Zn1 O1 P1 O5 -61.5(7) . .
Zn3 O1 P1 O6 68.3(5) 1_655 .
Zn1 O1 P1 O6 -96.2(5) . .
Zn3 O1 P1 O3 -153.2(6) 1_655 .
Zn1 O1 P1 O3 42.3(6) . .
Zn2 O15 P4 O16 -155.3(3) . .
Zn1 O15 P4 O16 11.6(5) . .
Zn2 O15 P4 O17 -34.0(5) . .
Zn1 O15 P4 O17 132.9(4) . .
Zn2 O15 P4 O18 84.7(4) . .
Zn1 O15 P4 O18 -108.4(4) . .
Zn3 O16 P4 O15 7.3(5) 1_655 .
Zn3 O16 P4 O17 -118.9(4) 1_655 .
Zn3 O16 P4 O18 125.5(4) 1_655 .
Zn1 O7 P2 O9 -61.7(4) . .
Zn2 O7 P2 O9 149.1(3) . .
Zn1 O7 P2 O8 64.4(4) . .
Zn2 O7 P2 O8 -84.8(4) . .
Zn1 O7 P2 O10 -177.6(3) . .
Zn2 O7 P2 O10 33.1(4) . .
Zn1 O20 P5 O19 2.5(5) . .
Zn1 O20 P5 O21 125.4(4) . .
Zn1 O20 P5 O22 -118.4(4) . .
Zn3 O19 P5 O20 -155.4(3) . .
Zn2 O19 P5 O20 12.4(5) . .
Zn3 O19 P5 O21 79.0(4) . .
Zn2 O19 P5 O21 -113.2(4) . .
Zn3 O19 P5 O22 -38.4(4) . .
Zn2 O19 P5 O22 129.4(3) . .
Zn1 O23 P6 O24 -152.7(3) 1_455 .
Zn3 O23 P6 O24 14.4(5) . .
Zn1 O23 P6 O25 -34.1(4) 1_455 .
Zn3 O23 P6 O25 132.9(4) . .
Zn1 O23 P6 O26 84.4(4) 1_455 .
Zn3 O23 P6 O26 -108.6(4) . .
Zn2 O24 P6 O23 0.8(5) . .
Zn2 O24 P6 O25 -121.7(4) . .
Zn2 O24 P6 O26 121.2(4) . .
Zn2 O11 P3 O12 -59.1(4) . .
Zn3 O11 P3 O12 151.1(3) . .
Zn2 O11 P3 O13 65.5(4) . .
Zn3 O11 P3 O13 -84.3(4) . .
Zn2 O11 P3 O14 -176.8(3) . .
Zn3 O11 P3 O14 33.3(4) . .
P5 O20 Zn1 O7 -49.9(4) . .
P5 O20 Zn1 O23 121.4(12) . 1_655
P5 O20 Zn1 O27 -151.5(4) . .
P5 O20 Zn1 O1 119.6(4) . .
P5 O20 Zn1 O15 29.7(4) . .
P2 O7 Zn1 O20 -76.7(4) . .
Zn2 O7 Zn1 O20 78.9(2) . .
P2 O7 Zn1 O23 104.5(4) . 1_655
Zn2 O7 Zn1 O23 -99.9(2) . 1_655
P2 O7 Zn1 O27 11.6(4) . .
Zn2 O7 Zn1 O27 167.2(2) . .
P2 O7 Zn1 O1 175.6(8) . .
Zn2 O7 Zn1 O1 -28.8(11) . .
P2 O7 Zn1 O15 -171.1(4) . .
Zn2 O7 Zn1 O15 -15.52(19) . .
P1 O1 Zn1 O20 3.1(4) . .
Zn3 O1 Zn1 O20 -166.1(2) 1_655 .
P1 O1 Zn1 O7 110.7(10) . .
Zn3 O1 Zn1 O7 -58.5(10) 1_655 .
P1 O1 Zn1 O23 -176.7(4) . 1_655
Zn3 O1 Zn1 O23 14.10(18) 1_655 1_655
P1 O1 Zn1 O27 -84.9(4) . .
Zn3 O1 Zn1 O27 105.8(2) 1_655 .
P1 O1 Zn1 O15 97.7(4) . .
Zn3 O1 Zn1 O15 -71.57(19) 1_655 .
P4 O15 Zn1 O20 115.7(4) . .
Zn2 O15 Zn1 O20 -74.4(2) . .
P4 O15 Zn1 O7 -154.0(4) . .
Zn2 O15 Zn1 O7 15.88(19) . .
P4 O15 Zn1 O23 -56.5(4) . 1_655
Zn2 O15 Zn1 O23 113.4(2) . 1_655
P4 O15 Zn1 O27 -41(4) . .
Zn2 O15 Zn1 O27 129(4) . .
P4 O15 Zn1 O1 23.4(4) . .
Zn2 O15 Zn1 O1 -166.6(2) . .
P6 O24 Zn2 O28 -148.5(4) . .
P6 O24 Zn2 O15 124(2) . .
P6 O24 Zn2 O11 -48.6(4) . .
P6 O24 Zn2 O7 122.2(4) . .
P6 O24 Zn2 O19 29.7(4) . .
P4 O15 Zn2 O24 153(2) . .
Zn1 O15 Zn2 O24 -17(2) . .
P4 O15 Zn2 O28 65.7(4) . .
Zn1 O15 Zn2 O28 -104.6(2) . .
P4 O15 Zn2 O11 -34.3(4) . .
Zn1 O15 Zn2 O11 155.44(19) . .
P4 O15 Zn2 O7 155.0(4) . .
Zn1 O15 Zn2 O7 -15.30(19) . .
P4 O15 Zn2 O19 -112.1(4) . .
Zn1 O15 Zn2 O19 77.58(18) . .
P3 O11 Zn2 O24 -78.9(3) . .
Zn3 O11 Zn2 O24 77.6(2) . .
P3 O11 Zn2 O28 11.2(4) . .
Zn3 O11 Zn2 O28 167.63(19) . .
P3 O11 Zn2 O15 101.8(3) . .
Zn3 O11 Zn2 O15 -101.8(2) . .
P3 O11 Zn2 O7 163.9(8) . .
Zn3 O11 Zn2 O7 -39.6(10) . .
P3 O11 Zn2 O19 -174.1(4) . .
Zn3 O11 Zn2 O19 -17.60(17) . .
P2 O7 Zn2 O24 -7.6(4) . .
Zn1 O7 Zn2 O24 -163.9(2) . .
P2 O7 Zn2 O28 -97.6(4) . .
Zn1 O7 Zn2 O28 106.2(2) . .
P2 O7 Zn2 O15 172.5(4) . .
Zn1 O7 Zn2 O15 16.3(2) . .
P2 O7 Zn2 O11 109.3(9) . .
Zn1 O7 Zn2 O11 -47.0(10) . .
P2 O7 Zn2 O19 87.7(4) . .
Zn1 O7 Zn2 O19 -68.6(2) . .
P5 O19 Zn2 O24 118.1(4) . .
Zn3 O19 Zn2 O24 -71.06(19) . .
P5 O19 Zn2 O28 -81(2) . .
Zn3 O19 Zn2 O28 90(2) . .
P5 O19 Zn2 O15 -56.8(4) . .
Zn3 O19 Zn2 O15 114.03(19) . .
P5 O19 Zn2 O11 -152.8(4) . .
Zn3 O19 Zn2 O11 18.02(18) . .
P5 O19 Zn2 O7 23.3(4) . .
Zn3 O19 Zn2 O7 -165.84(18) . .
P5 O19 Zn3 O16 97.6(19) . 1_455
Zn2 O19 Zn3 O16 -73.2(19) . 1_455
P5 O19 Zn3 O1 -32.8(4) . 1_455
Zn2 O19 Zn3 O1 156.41(18) . 1_455
P5 O19 Zn3 O29 64.7(4) . .
Zn2 O19 Zn3 O29 -106.0(2) . .
P5 O19 Zn3 O11 153.1(4) . .
Zn2 O19 Zn3 O11 -17.71(17) . .
P5 O19 Zn3 O23 -112.8(4) . .
Zn2 O19 Zn3 O23 76.45(19) . .
P3 O11 Zn3 O19 175.4(4) . .
Zn2 O11 Zn3 O19 18.62(18) . .
P3 O11 Zn3 O16 -9.3(4) . 1_455
Zn2 O11 Zn3 O16 -166.04(18) . 1_455
P3 O11 Zn3 O1 105.4(16) . 1_455
Zn2 O11 Zn3 O1 -51.3(17) . 1_455
P3 O11 Zn3 O29 -95.2(4) . .
Zn2 O11 Zn3 O29 108.0(2) . .
P3 O11 Zn3 O23 87.8(3) . .
Zn2 O11 Zn3 O23 -68.96(19) . .
P6 O23 Zn3 O19 -58.0(4) . .
Zn1 O23 Zn3 O19 111.8(2) 1_455 .
P6 O23 Zn3 O16 119.2(4) . 1_455
Zn1 O23 Zn3 O16 -71.1(2) 1_455 1_455
P6 O23 Zn3 O1 -155.2(4) . 1_455
Zn1 O23 Zn3 O1 14.54(19) 1_455 1_455
P6 O23 Zn3 O29 -101(3) . .
Zn1 O23 Zn3 O29 69(3) 1_455 .
P6 O23 Zn3 O11 22.9(4) . .
Zn1 O23 Zn3 O11 -167.37(19) 1_455 .
