#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:52:46 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178921 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/50/4115004.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_4115004
loop_
_publ_author_name
'Xiangyang Liang'
'John A. Parkinson'
'Michael Weishäupl'
'Robert O. Gould'
'Stephen J. Paisey'
'Hye-seo Park'
'Tina M. Hunter'
'Claudia A. Blindauer'
'Simon Parsons'
'Peter J. Sadler'
_publ_section_title
;
 Structure and Dynamics of Metallomacrocycles: Recognition of Zinc
 Xylyl-Bicyclam by an HIV Coreceptor
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9105
_journal_page_last               9112
_journal_paper_doi               10.1021/ja0260723
_journal_volume                  124
_journal_year                    2002
_chemical_formula_sum            'C36 H74 N8 O8 Zn2'
_chemical_formula_weight         877.77
_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                105.741(3)
_cell_angle_beta                 101.629(3)
_cell_angle_gamma                94.304(4)
_cell_formula_units_Z            1
_cell_length_a                   9.6516(19)
_cell_length_b                   10.089(2)
_cell_length_c                   14.429(3)
_cell_measurement_reflns_used    3187
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      2
_cell_volume                     1312.0(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0200
_diffrn_reflns_av_sigmaI/netI    0.0499
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8482
_diffrn_reflns_theta_full        26.38
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    0.960
_exptl_absorpt_correction_T_max  0.9101
_exptl_absorpt_correction_T_min  0.8538
_exptl_absorpt_correction_type   'Bruker SADABS'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.111
_exptl_crystal_description       block
_exptl_crystal_F_000             470
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.495
_refine_diff_density_min         -0.220
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.929
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         5226
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      0.941
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0471
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0723P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1122
_refine_ls_wR_factor_ref         0.1159
_reflns_number_gt                3995
_reflns_number_total             5226
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0260723_s3.cif
_cod_data_source_block           znxl39
_cod_original_cell_volume        1311.9(4)
_cod_database_code               4115004
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
Zn1 Zn 0.40494(3) 0.86719(3) -0.25945(2) 0.03611(13) Uani 1 1 d .
N1 N 0.4756(3) 0.6982(2) -0.19340(16) 0.0385(5) Uani 1 1 d .
C2 C 0.6312(3) 0.7275(4) -0.1752(2) 0.0490(8) Uani 1 1 d .
H2A H 0.6611 0.6923 -0.2381 0.059 Uiso 1 1 calc R
H2B H 0.6760 0.6781 -0.1287 0.059 Uiso 1 1 calc R
C3 C 0.6823(3) 0.8815(4) -0.1321(2) 0.0551(9) Uani 1 1 d .
H3A H 0.6533 0.9173 -0.0689 0.066 Uiso 1 1 calc R
H3B H 0.7878 0.8985 -0.1187 0.066 Uiso 1 1 calc R
N4 N 0.6187(3) 0.9549(3) -0.20404(17) 0.0452(6) Uani 1 1 d .
H4 H 0.6636 0.9332 -0.2565 0.054 Uiso 1 1 calc R
C5 C 0.6428(4) 1.1059(4) -0.1623(3) 0.0636(10) Uani 1 1 d .
H5A H 0.7459 1.1369 -0.1325 0.076 Uiso 1 1 calc R
H5B H 0.5905 1.1331 -0.1092 0.076 Uiso 1 1 calc R
C6 C 0.5937(4) 1.1768(4) -0.2400(3) 0.0699(11) Uani 1 1 d .
H6A H 0.6332 1.1353 -0.2979 0.084 Uiso 1 1 calc R
H6B H 0.6359 1.2759 -0.2133 0.084 Uiso 1 1 calc R
C7 C 0.4335(5) 1.1703(4) -0.2762(3) 0.0715(11) Uani 1 1 d .
H7A H 0.3934 1.2116 -0.2186 0.086 Uiso 1 1 calc R
H7B H 0.4163 1.2284 -0.3216 0.086 Uiso 1 1 calc R
N8 N 0.3550(3) 1.0288(3) -0.3281(2) 0.0558(7) Uani 1 1 d .
H8B H 0.2584 1.0352 -0.3325 0.067 Uiso 1 1 calc R
C9 C 0.3728(5) 0.9745(4) -0.4290(3) 0.0664(11) Uani 1 1 d .
H9A H 0.4753 0.9880 -0.4293 0.080 Uiso 1 1 calc R
H9B H 0.3216 1.0262 -0.4714 0.080 Uiso 1 1 calc R
C10 C 0.3156(4) 0.8231(4) -0.4698(2) 0.0549(9) Uani 1 1 d .
H10A H 0.2118 0.8093 -0.4732 0.066 Uiso 1 1 calc R
H10B H 0.3306 0.7862 -0.5374 0.066 Uiso 1 1 calc R
N11 N 0.3920(3) 0.7485(3) -0.40342(17) 0.0451(6) Uani 1 1 d .
H11B H 0.4850 0.7510 -0.4119 0.054 Uiso 1 1 calc R
C12 C 0.3353(4) 0.6030(3) -0.4286(2) 0.0516(8) Uani 1 1 d .
H12A H 0.3284 0.5582 -0.4998 0.062 Uiso 1 1 calc R
H12B H 0.2379 0.5949 -0.4167 0.062 Uiso 1 1 calc R
C13 C 0.4289(4) 0.5287(3) -0.3680(2) 0.0555(9) Uani 1 1 d .
H13A H 0.5295 0.5558 -0.3685 0.067 Uiso 1 1 calc R
H13B H 0.4052 0.4275 -0.4014 0.067 Uiso 1 1 calc R
C14 C 0.4186(4) 0.5547(3) -0.2616(2) 0.0534(8) Uani 1 1 d .
H14A H 0.3169 0.5347 -0.2608 0.064 Uiso 1 1 calc R
H14B H 0.4705 0.4875 -0.2344 0.064 Uiso 1 1 calc R
C15 C 0.4271(3) 0.7111(3) -0.09937(19) 0.0362(6) Uani 1 1 d .
H15A H 0.3220 0.7076 -0.1144 0.043 Uiso 1 1 calc R
H15B H 0.4682 0.8039 -0.0529 0.043 Uiso 1 1 calc R
C16 C 0.4653(3) 0.6029(3) -0.04711(19) 0.0345(6) Uani 1 1 d .
C17 C 0.5948(3) 0.6196(3) 0.02053(19) 0.0383(7) Uani 1 1 d .
H17 H 0.6608 0.7015 0.0357 0.046 Uiso 1 1 calc R
C18 C 0.3714(3) 0.4818(3) -0.0660(2) 0.0405(7) Uani 1 1 d .
H18 H 0.2818 0.4685 -0.1114 0.049 Uiso 1 1 calc R
C1A C 0.2119(3) 0.9335(3) -0.1641(2) 0.0453(7) Uani 1 1 d D
O11A O 0.1976(2) 0.8307(2) -0.24122(15) 0.0459(5) Uani 1 1 d .
O12A O 0.3267(2) 1.0092(2) -0.12171(16) 0.0510(5) Uani 1 1 d .
C2A C 0.0803(4) 0.9591(5) -0.1232(3) 0.0650(10) Uani 1 1 d D
H2AA H 0.0003(18) 0.941(3) -0.1738(14) 0.078 Uiso 1 1 d D
H2AB H 0.065(3) 0.905(3) -0.0834(18) 0.078 Uiso 1 1 d D
H2AC H 0.088(3) 1.0508(13) -0.0869(19) 0.078 Uiso 1 1 d D
C1B C 0.2140(3) 0.1808(3) 0.4053(2) 0.0437(7) Uani 1 1 d D
C2B C 0.0992(4) 0.2208(4) 0.4614(3) 0.0611(9) Uani 1 1 d D
H2BA H 0.082(3) 0.156(2) 0.4938(19) 0.073 Uiso 1 1 d D
H2BB H 0.0133(17) 0.224(3) 0.4220(16) 0.073 Uiso 1 1 d D
H2BC H 0.126(3) 0.3061(15) 0.5069(16) 0.073 Uiso 1 1 d D
O11B O 0.1886(2) 0.0659(2) 0.34096(16) 0.0582(6) Uani 1 1 d .
O12B O 0.3239(3) 0.2609(3) 0.4259(2) 0.0734(7) Uani 1 1 d .
O1C O 0.0598(3) 0.0907(3) 0.6769(2) 0.0732(7) Uani 1 1 d D
H1C H -0.026(2) 0.049(4) 0.677(3) 0.088 Uiso 1 1 d D
C2C C 0.0421(5) 0.2215(5) 0.7282(4) 0.0990(16) Uani 1 1 d D
H2CA H 0.091(3) 0.296(2) 0.717(3) 0.119 Uiso 1 1 d D
H2CB H -0.0517(15) 0.241(3) 0.719(3) 0.119 Uiso 1 1 d D
H2CC H 0.068(4) 0.241(3) 0.7969(8) 0.119 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'
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'
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
N11 Zn1 N4 105.32(10) .
N11 Zn1 O11A 103.27(9) .
N4 Zn1 O11A 151.31(9) .
N11 Zn1 N8 83.49(10) .
N4 Zn1 N8 92.43(11) .
O11A Zn1 N8 93.20(9) .
N11 Zn1 N1 93.94(9) .
N4 Zn1 N1 83.73(9) .
O11A Zn1 N1 91.93(8) .
N8 Zn1 N1 174.67(9) .
N11 Zn1 O12A 157.85(9) .
N4 Zn1 O12A 94.18(9) .
O11A Zn1 O12A 58.34(8) .
N8 Zn1 O12A 85.31(9) .
N1 Zn1 O12A 98.62(8) .
N11 Zn1 C1A 131.53(11) .
N4 Zn1 C1A 122.67(10) .
O11A Zn1 C1A 29.72(9) .
N8 Zn1 C1A 87.79(10) .
N1 Zn1 C1A 97.39(8) .
O12A Zn1 C1A 28.67(9) .
C2 N1 C15 111.8(2) .
C2 N1 C14 112.1(2) .
C15 N1 C14 107.8(2) .
C2 N1 Zn1 101.70(17) .
C15 N1 Zn1 110.52(16) .
C14 N1 Zn1 112.97(16) .
N1 C2 C3 111.3(2) .
N4 C3 C2 109.2(2) .
C5 N4 C3 112.9(3) .
C5 N4 Zn1 115.2(2) .
C3 N4 Zn1 106.72(19) .
N4 C5 C6 111.4(3) .
C5 C6 C7 116.9(3) .
N8 C7 C6 115.2(3) .
C9 N8 C7 113.3(3) .
C9 N8 Zn1 104.99(19) .
C7 N8 Zn1 117.0(2) .
N8 C9 C10 110.4(3) .
N11 C10 C9 108.4(3) .
C12 N11 C10 113.8(3) .
C12 N11 Zn1 116.44(19) .
C10 N11 Zn1 107.00(19) .
N11 C12 C13 111.3(3) .
C12 C13 C14 116.6(3) .
N1 C14 C13 116.5(3) .
N1 C15 C16 116.5(2) .
C17 C16 C18 117.6(2) .
C17 C16 C15 121.6(2) .
C18 C16 C15 120.9(2) .
C18 C17 C16 120.6(3) 2_665
C17 C18 C16 121.8(2) 2_665
O12A C1A O11A 123.2(3) .
O12A C1A C2A 120.0(3) .
O11A C1A C2A 116.7(3) .
O12A C1A Zn1 69.00(17) .
O11A C1A Zn1 54.39(15) .
C2A C1A Zn1 170.6(3) .
C1A O11A Zn1 95.88(19) .
C1A O12A Zn1 82.33(19) .
O12B C1B O11B 124.4(3) .
O12B C1B C2B 118.8(3) .
O11B C1B C2B 116.7(3) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N11 2.071(2) .
Zn1 N4 2.087(3) .
Zn1 O11A 2.089(2) .
Zn1 N8 2.161(3) .
Zn1 N1 2.252(2) .
Zn1 O12A 2.407(2) .
Zn1 C1A 2.556(3) .
N1 C2 1.465(4) .
N1 C15 1.498(3) .
N1 C14 1.502(4) .
C2 C3 1.510(5) .
C3 N4 1.493(4) .
N4 C5 1.460(4) .
C5 C6 1.505(5) .
C6 C7 1.520(6) .
C7 N8 1.484(5) .
N8 C9 1.461(4) .
C9 C10 1.497(5) .
C10 N11 1.488(4) .
N11 C12 1.448(4) .
C12 C13 1.511(4) .
C13 C14 1.512(4) .
C15 C16 1.514(4) .
C16 C17 1.390(4) .
C16 C18 1.393(4) .
C17 C18 1.383(4) 2_665
C18 C17 1.383(4) 2_665
C1A O12A 1.237(4) .
C1A O11A 1.274(4) .
C1A C2A 1.516(5) .
C1B O12B 1.217(4) .
C1B O11B 1.243(4) .
C1B C2B 1.515(5) .
O1C C2C 1.368(5) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N4 H4 O11B 0.93 2.06 2.953(3) 161.7 2_665
N8 H8B O1C 0.93 2.06 2.972(4) 168.0 1_564
N11 H11B O12B 0.93 1.90 2.831(4) 174.2 2_665
O1C H1C O11B 0.901(10) 1.809(14) 2.697(4) 168(4) 2_556
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_4
N11 Zn1 N1 C2 90.39(18) .
N4 Zn1 N1 C2 -14.61(17) .
O11A Zn1 N1 C2 -166.17(17) .
N8 Zn1 N1 C2 29.4(11) .
O12A Zn1 N1 C2 -107.90(17) .
C1A Zn1 N1 C2 -136.84(18) .
N11 Zn1 N1 C15 -150.76(18) .
N4 Zn1 N1 C15 104.24(18) .
O11A Zn1 N1 C15 -47.32(18) .
N8 Zn1 N1 C15 148.3(10) .
O12A Zn1 N1 C15 10.95(18) .
C1A Zn1 N1 C15 -17.99(19) .
N11 Zn1 N1 C14 -29.9(2) .
N4 Zn1 N1 C14 -134.9(2) .
O11A Zn1 N1 C14 73.5(2) .
N8 Zn1 N1 C14 -90.9(11) .
O12A Zn1 N1 C14 131.8(2) .
C1A Zn1 N1 C14 102.8(2) .
C15 N1 C2 C3 -75.3(3) .
C14 N1 C2 C3 163.6(2) .
Zn1 N1 C2 C3 42.7(2) .
N1 C2 C3 N4 -61.1(3) .
C2 C3 N4 C5 170.4(3) .
C2 C3 N4 Zn1 42.9(3) .
N11 Zn1 N4 C5 126.3(2) .
O11A Zn1 N4 C5 -58.8(3) .
N8 Zn1 N4 C5 42.4(2) .
N1 Zn1 N4 C5 -141.3(2) .
O12A Zn1 N4 C5 -43.1(2) .
C1A Zn1 N4 C5 -46.5(2) .
N11 Zn1 N4 C3 -107.51(19) .
O11A Zn1 N4 C3 67.4(3) .
N8 Zn1 N4 C3 168.58(19) .
N1 Zn1 N4 C3 -15.12(19) .
O12A Zn1 N4 C3 83.11(19) .
C1A Zn1 N4 C3 79.6(2) .
C3 N4 C5 C6 172.9(3) .
Zn1 N4 C5 C6 -64.2(3) .
N4 C5 C6 C7 73.5(4) .
C5 C6 C7 N8 -63.9(5) .
C6 C7 N8 C9 -76.1(4) .
C6 C7 N8 Zn1 46.3(4) .
N11 Zn1 N8 C9 -12.4(2) .
N4 Zn1 N8 C9 92.7(2) .
O11A Zn1 N8 C9 -115.4(2) .
N1 Zn1 N8 C9 49.0(12) .
O12A Zn1 N8 C9 -173.3(2) .
C1A Zn1 N8 C9 -144.6(2) .
N11 Zn1 N8 C7 -138.9(3) .
N4 Zn1 N8 C7 -33.8(2) .
O11A Zn1 N8 C7 118.1(2) .
N1 Zn1 N8 C7 -77.5(11) .
O12A Zn1 N8 C7 60.2(2) .
C1A Zn1 N8 C7 88.8(2) .
C7 N8 C9 C10 168.9(3) .
Zn1 N8 C9 C10 40.1(3) .
N8 C9 C10 N11 -57.9(4) .
C9 C10 N11 C12 173.5(3) .
C9 C10 N11 Zn1 43.4(3) .
N4 Zn1 N11 C12 123.9(2) .
O11A Zn1 N11 C12 -53.6(2) .
N8 Zn1 N11 C12 -145.4(2) .
N1 Zn1 N11 C12 39.3(2) .
O12A Zn1 N11 C12 -85.3(3) .
C1A Zn1 N11 C12 -64.2(2) .
N4 Zn1 N11 C10 -107.6(2) .
O11A Zn1 N11 C10 74.9(2) .
N8 Zn1 N11 C10 -16.8(2) .
N1 Zn1 N11 C10 167.8(2) .
O12A Zn1 N11 C10 43.3(3) .
C1A Zn1 N11 C10 64.4(2) .
C10 N11 C12 C13 172.2(2) .
Zn1 N11 C12 C13 -62.6(3) .
N11 C12 C13 C14 75.9(4) .
C2 N1 C14 C13 -68.7(3) .
C15 N1 C14 C13 167.9(3) .
Zn1 N1 C14 C13 45.5(3) .
C12 C13 C14 N1 -68.4(4) .
C2 N1 C15 C16 -68.3(3) .
C14 N1 C15 C16 55.3(3) .
Zn1 N1 C15 C16 179.19(19) .
N1 C15 C16 C17 87.2(3) .
N1 C15 C16 C18 -92.3(3) .
C18 C16 C17 C18 0.7(4) 2_665
C15 C16 C17 C18 -178.8(2) 2_665
C17 C16 C18 C17 -0.7(5) 2_665
C15 C16 C18 C17 178.8(2) 2_665
N11 Zn1 C1A O12A -163.56(15) .
N4 Zn1 C1A O12A 7.2(2) .
O11A Zn1 C1A O12A 175.3(3) .
N8 Zn1 C1A O12A -84.26(18) .
N1 Zn1 C1A O12A 94.47(17) .
N11 Zn1 C1A O11A 21.1(2) .
N4 Zn1 C1A O11A -168.14(15) .
N8 Zn1 C1A O11A 100.39(18) .
N1 Zn1 C1A O11A -80.88(16) .
O12A Zn1 C1A O11A -175.3(3) .
N11 Zn1 C1A C2A -0.2(15) .
N4 Zn1 C1A C2A 170.6(14) .
O11A Zn1 C1A C2A -21.3(14) .
N8 Zn1 C1A C2A 79.1(14) .
N1 Zn1 C1A C2A -102.2(14) .
O12A Zn1 C1A C2A 163.4(15) .
O12A C1A O11A Zn1 -5.2(3) .
C2A C1A O11A Zn1 176.2(2) .
N11 Zn1 O11A C1A -163.93(16) .
N4 Zn1 O11A C1A 21.1(3) .
N8 Zn1 O11A C1A -79.87(18) .
N1 Zn1 O11A C1A 101.56(16) .
O12A Zn1 O11A C1A 2.62(15) .
O11A C1A O12A Zn1 4.5(3) .
C2A C1A O12A Zn1 -176.9(3) .
N11 Zn1 O12A C1A 34.2(3) .
N4 Zn1 O12A C1A -173.92(17) .
O11A Zn1 O12A C1A -2.71(16) .
N8 Zn1 O12A C1A 93.98(18) .
N1 Zn1 O12A C1A -89.64(17) .
