#------------------------------------------------------------------------------
#$Date: 2016-03-21 03:48:20 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178445 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/66/4026615.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_4026615
loop_
_publ_author_name
'Prem N. Basa'
'Arundhati Bhowmick'
'Mariah M. Schulz'
'Andrew G. Sykes'
_publ_section_title
;
 Site-Selective Imination of an Anthracenone Sensor: Selective
 Fluorescence Detection of Barium(II)
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7866
_journal_page_last               7871
_journal_paper_doi               10.1021/jo2013143
_journal_volume                  76
_journal_year                    2011
_chemical_formula_moiety
'2(C28 H26 N2 O8), H12 O6 Zn, 2(Cl O4), 2(C H3 O)'
_chemical_formula_sum            'C58 H70 Cl2 N4 O32 Zn'
_chemical_formula_weight         1471.47
_chemical_name_common            '[AQ-PNA-Zn(H2O)6](ClO4)2.MeOH'
_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                95.9600(10)
_cell_angle_beta                 105.1590(10)
_cell_angle_gamma                107.3330(10)
_cell_formula_units_Z            1
_cell_length_a                   9.3014(8)
_cell_length_b                   13.5621(12)
_cell_length_c                   14.1567(12)
_cell_measurement_reflns_used    7979
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.23
_cell_measurement_theta_min      2.27
_cell_volume                     1613.1(2)
_computing_cell_refinement       'Bruker SAINT (Bruker, 2006)'
_computing_data_collection       'Bruker APEXII (Bruker, 2006)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2006)'
_computing_molecular_graphics    'Ortep-3(Farrugia, 1997)'
_computing_publication_material  'WinGX(Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997a)'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0315
_diffrn_reflns_av_sigmaI/netI    0.0380
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15911
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.98
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.561
_exptl_absorpt_correction_T_max  0.8543
_exptl_absorpt_correction_T_min  0.7707
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_description       block
_exptl_crystal_F_000             766
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.29
_refine_diff_density_max         1.465
_refine_diff_density_min         -0.396
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     464
_refine_ls_number_reflns         5663
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0478
_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)+(0.0682P)²+2.0042P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1279
_refine_ls_wR_factor_ref         0.1365
_reflns_number_gt                4562
_reflns_number_total             5663
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo2013143_si_001_4.cif
_cod_data_source_block           10058
_cod_database_code               4026615
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 -0.0091(4) 0.3289(2) 0.2451(2) 0.0232(7) Uani 1 1 d . . .
C2 C -0.0252(4) 0.4278(2) 0.2556(2) 0.0259(7) Uani 1 1 d . . .
H2 H -0.0029 0.4716 0.2093 0.031 Uiso 1 1 calc R . .
C3 C -0.0737(4) 0.4624(2) 0.3335(2) 0.0258(7) Uani 1 1 d . . .
H3 H -0.0861 0.5295 0.3394 0.031 Uiso 1 1 calc R . .
C4 C -0.1042(4) 0.4011(2) 0.4028(2) 0.0239(7) Uani 1 1 d . . .
H4 H -0.1410 0.4248 0.4544 0.029 Uiso 1 1 calc R . .
C5 C -0.0806(3) 0.3045(2) 0.3963(2) 0.0209(6) Uani 1 1 d . . .
C6 C -0.0331(3) 0.2667(2) 0.3171(2) 0.0210(6) Uani 1 1 d . . .
C7 C -0.0901(4) 0.2410(2) 0.4754(2) 0.0232(7) Uani 1 1 d . . .
C8 C 0.0257(4) 0.1840(2) 0.4948(2) 0.0240(7) Uani 1 1 d . . .
C9 C 0.0879(4) 0.1691(3) 0.5903(3) 0.0306(8) Uani 1 1 d . . .
H9 H 0.0562 0.1943 0.6439 0.037 Uiso 1 1 calc R . .
C10 C 0.1963(4) 0.1173(3) 0.6066(3) 0.0353(8) Uani 1 1 d . . .
H10 H 0.2434 0.1103 0.6725 0.042 Uiso 1 1 calc R . .
C11 C 0.2379(4) 0.0751(3) 0.5283(3) 0.0313(8) Uani 1 1 d . . .
H11 H 0.3127 0.0395 0.5412 0.038 Uiso 1 1 calc R . .
C12 C 0.1706(4) 0.0847(2) 0.4311(3) 0.0261(7) Uani 1 1 d . . .
C13 C 0.0675(4) 0.1436(2) 0.4138(2) 0.0228(7) Uani 1 1 d . . .
C14 C -0.0028(4) 0.1649(2) 0.3148(2) 0.0215(7) Uani 1 1 d . . .
C15 C -0.3037(4) 0.2729(2) 0.5232(2) 0.0255(7) Uani 1 1 d . . .
C16 C -0.4172(4) 0.2679(3) 0.4337(2) 0.0270(7) Uani 1 1 d . . .
H16 H -0.4136 0.2352 0.3721 0.032 Uiso 1 1 calc R . .
C17 C -0.5342(4) 0.3106(2) 0.4351(2) 0.0263(7) Uani 1 1 d . . .
H17 H -0.6100 0.3092 0.3747 0.032 Uiso 1 1 calc R . .
C18 C -0.5390(4) 0.3556(2) 0.5266(3) 0.0286(7) Uani 1 1 d . . .
C19 C -0.4353(4) 0.3555(3) 0.6157(3) 0.0295(8) Uani 1 1 d . . .
H19 H -0.4445 0.3836 0.6772 0.035 Uiso 1 1 calc R . .
C20 C -0.3170(4) 0.3137(3) 0.6139(3) 0.0291(7) Uani 1 1 d . . .
H20 H -0.2445 0.3128 0.6748 0.035 Uiso 1 1 calc R . .
C21 C 0.1044(4) 0.3546(3) 0.1098(3) 0.0324(8) Uani 1 1 d . . .
H21A H 0.0596 0.4122 0.1035 0.039 Uiso 1 1 calc R . .
H21B H 0.0806 0.3142 0.0419 0.039 Uiso 1 1 calc R . .
C22 C 0.2801(4) 0.4006(3) 0.1574(3) 0.0345(8) Uani 1 1 d . . .
H22A H 0.3258 0.4578 0.1245 0.041 Uiso 1 1 calc R . .
H22B H 0.3052 0.4305 0.2290 0.041 Uiso 1 1 calc R . .
C23 C 0.5131(4) 0.3546(3) 0.1666(3) 0.0341(8) Uani 1 1 d . . .
H23A H 0.5666 0.3802 0.2392 0.041 Uiso 1 1 calc R . .
H23B H 0.5452 0.4136 0.1322 0.041 Uiso 1 1 calc R . .
C24 C 0.5596(4) 0.2652(3) 0.1299(3) 0.0325(8) Uani 1 1 d . . .
H24A H 0.4927 0.2321 0.0603 0.039 Uiso 1 1 calc R . .
H24B H 0.6713 0.2916 0.1307 0.039 Uiso 1 1 calc R . .
C25 C 0.5609(4) 0.0954(3) 0.1535(3) 0.0319(8) Uani 1 1 d . . .
H25A H 0.6717 0.1100 0.1535 0.038 Uiso 1 1 calc R . .
H25B H 0.4904 0.0669 0.0839 0.038 Uiso 1 1 calc R . .
C26 C 0.5211(4) 0.0174(3) 0.2180(3) 0.0345(8) Uani 1 1 d . . .
H26A H 0.5443 -0.0467 0.1971 0.041 Uiso 1 1 calc R . .
H26B H 0.5849 0.0481 0.2886 0.041 Uiso 1 1 calc R . .
C27 C 0.3023(4) -0.0751(3) 0.2713(3) 0.0340(8) Uani 1 1 d . . .
H27A H 0.3667 -0.1216 0.2841 0.041 Uiso 1 1 calc R . .
H27B H 0.1912 -0.1205 0.2370 0.041 Uiso 1 1 calc R . .
C28 C 0.3118(4) -0.0151(3) 0.3693(3) 0.0324(8) Uani 1 1 d . . .
H28A H 0.2843 -0.0645 0.4138 0.039 Uiso 1 1 calc R . .
H28B H 0.4208 0.0345 0.4024 0.039 Uiso 1 1 calc R . .
N1 N -0.6556(3) 0.4077(2) 0.5290(3) 0.0366(7) Uani 1 1 d . . .
N2 N -0.1813(3) 0.2306(2) 0.5305(2) 0.0265(6) Uani 1 1 d . . .
O1 O 0.0396(3) 0.0763(2) -0.1182(2) 0.0285(6) Uani 1 1 d . . .
O2 O 0.1423(3) -0.0870(2) -0.0254(2) 0.0281(5) Uani 1 1 d . . .
O3 O 0.1891(3) 0.1052(2) 0.1094(2) 0.0312(6) Uani 1 1 d . . .
O5 O 0.5678(4) 0.2807(4) 0.8287(2) 0.0851(12) Uani 1 1 d . . .
O6 O 0.7432(5) 0.2400(3) 0.9470(3) 0.0814(12) Uani 1 1 d . . .
O7 O 0.8314(5) 0.3725(3) 0.8612(3) 0.0974(16) Uani 1 1 d . . .
O8 O 0.7140(6) 0.3986(2) 0.9820(2) 0.0849(13) Uani 1 1 d . . .
O9 O -0.7251(3) 0.4274(2) 0.4499(2) 0.0459(7) Uani 1 1 d . . .
O10 O -0.6756(3) 0.4312(2) 0.6088(2) 0.0505(7) Uani 1 1 d . . .
O11 O -0.0341(3) 0.10402(17) 0.23617(16) 0.0280(5) Uani 1 1 d . . .
O12 O 0.2027(3) 0.04188(17) 0.35066(17) 0.0283(5) Uani 1 1 d . . .
O13 O 0.3564(3) -0.00851(19) 0.20730(18) 0.0327(6) Uani 1 1 d . . .
O14 O 0.5405(3) 0.18944(18) 0.19211(17) 0.0301(5) Uani 1 1 d . . .
O15 O 0.3449(3) 0.31841(18) 0.14664(19) 0.0342(6) Uani 1 1 d . . .
O16 O 0.0316(3) 0.28637(17) 0.16773(16) 0.0279(5) Uani 1 1 d . . .
Zn1 Zn 0.0000 0.0000 0.0000 0.02137(16) Uani 1 2 d S . .
Cl1 Cl 0.71808(12) 0.32379(7) 0.90562(6) 0.0375(2) Uani 1 1 d . . .
O4 O 0.2802(4) 0.2410(3) 0.8651(3) 0.0674(9) Uani 1 1 d D A 1
C29 C 0.2457(12) 0.3492(4) 0.8663(6) 0.168(5) Uani 1 1 d D A 1
H29A H 0.3057 0.3961 0.9312 0.253 Uiso 1 1 calc R A 1
H29B H 0.1323 0.3354 0.8549 0.253 Uiso 1 1 calc R A 1
H29C H 0.2777 0.3827 0.8134 0.253 Uiso 1 1 calc R A 1
H1A H 0.024(6) 0.041(4) -0.161(4) 0.067(19) Uiso 1 1 d . . .
H1B H 0.140(6) 0.129(4) -0.115(4) 0.075(16) Uiso 1 1 d . . .
H2A H 0.176(6) -0.120(4) 0.015(4) 0.055(15) Uiso 1 1 d . . .
H2B H 0.101(5) -0.120(3) -0.074(4) 0.041(14) Uiso 1 1 d . . .
H3A H 0.224(5) 0.159(4) 0.116(3) 0.041(14) Uiso 1 1 d . . .
H3B H 0.241(5) 0.069(3) 0.147(3) 0.051(13) Uiso 1 1 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'
Cl Cl 0.1484 0.1585 '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
O16 C1 C2 123.8(3) . .
O16 C1 C6 116.3(3) . .
C2 C1 C6 119.9(3) . .
C3 C2 C1 119.9(3) . .
C3 C2 H2 120.0 . .
C1 C2 H2 120.0 . .
C4 C3 C2 121.3(3) . .
C4 C3 H3 119.4 . .
C2 C3 H3 119.4 . .
C3 C4 C5 119.4(3) . .
C3 C4 H4 120.3 . .
C5 C4 H4 120.3 . .
C4 C5 C6 120.6(3) . .
C4 C5 C7 122.3(3) . .
C6 C5 C7 116.9(3) . .
C1 C6 C5 118.8(3) . .
C1 C6 C14 122.1(3) . .
C5 C6 C14 119.0(3) . .
N2 C7 C5 129.1(3) . .
N2 C7 C8 115.8(3) . .
C5 C7 C8 115.1(3) . .
C9 C8 C13 121.0(3) . .
C9 C8 C7 120.3(3) . .
C13 C8 C7 118.8(3) . .
C10 C9 C8 119.1(3) . .
C10 C9 H9 120.4 . .
C8 C9 H9 120.4 . .
C9 C10 C11 121.3(3) . .
C9 C10 H10 119.4 . .
C11 C10 H10 119.4 . .
C10 C11 C12 120.3(3) . .
C10 C11 H11 119.9 . .
C12 C11 H11 119.9 . .
O12 C12 C11 123.0(3) . .
O12 C12 C13 117.7(3) . .
C11 C12 C13 119.3(3) . .
C12 C13 C8 118.8(3) . .
C12 C13 C14 124.0(3) . .
C8 C13 C14 117.1(3) . .
O11 C14 C13 123.2(3) . .
O11 C14 C6 121.8(3) . .
C13 C14 C6 115.1(3) . .
C20 C15 C16 119.7(3) . .
C20 C15 N2 115.5(3) . .
C16 C15 N2 124.6(3) . .
C17 C16 C15 119.9(3) . .
C17 C16 H16 120.1 . .
C15 C16 H16 120.1 . .
C16 C17 C18 118.8(3) . .
C16 C17 H17 120.6 . .
C18 C17 H17 120.6 . .
C19 C18 C17 122.3(3) . .
C19 C18 N1 118.2(3) . .
C17 C18 N1 119.5(3) . .
C18 C19 C20 118.7(3) . .
C18 C19 H19 120.7 . .
C20 C19 H19 120.7 . .
C19 C20 C15 120.4(3) . .
C19 C20 H20 119.8 . .
C15 C20 H20 119.8 . .
O16 C21 C22 111.1(3) . .
O16 C21 H21A 109.4 . .
C22 C21 H21A 109.4 . .
O16 C21 H21B 109.4 . .
C22 C21 H21B 109.4 . .
H21A C21 H21B 108.0 . .
O15 C22 C21 108.1(3) . .
O15 C22 H22A 110.1 . .
C21 C22 H22A 110.1 . .
O15 C22 H22B 110.1 . .
C21 C22 H22B 110.1 . .
H22A C22 H22B 108.4 . .
O15 C23 C24 108.5(3) . .
O15 C23 H23A 110.0 . .
C24 C23 H23A 110.0 . .
O15 C23 H23B 110.0 . .
C24 C23 H23B 110.0 . .
H23A C23 H23B 108.4 . .
O14 C24 C23 109.6(3) . .
O14 C24 H24A 109.8 . .
C23 C24 H24A 109.8 . .
O14 C24 H24B 109.8 . .
C23 C24 H24B 109.8 . .
H24A C24 H24B 108.2 . .
O14 C25 C26 108.1(3) . .
O14 C25 H25A 110.1 . .
C26 C25 H25A 110.1 . .
O14 C25 H25B 110.1 . .
C26 C25 H25B 110.1 . .
H25A C25 H25B 108.4 . .
O13 C26 C25 107.6(3) . .
O13 C26 H26A 110.2 . .
C25 C26 H26A 110.2 . .
O13 C26 H26B 110.2 . .
C25 C26 H26B 110.2 . .
H26A C26 H26B 108.5 . .
O13 C27 C28 113.1(3) . .
O13 C27 H27A 109.0 . .
C28 C27 H27A 109.0 . .
O13 C27 H27B 109.0 . .
C28 C27 H27B 109.0 . .
H27A C27 H27B 107.8 . .
O12 C28 C27 108.5(3) . .
O12 C28 H28A 110.0 . .
C27 C28 H28A 110.0 . .
O12 C28 H28B 110.0 . .
C27 C28 H28B 110.0 . .
H28A C28 H28B 108.4 . .
O10 N1 O9 124.0(3) . .
O10 N1 C18 118.3(3) . .
O9 N1 C18 117.7(3) . .
C7 N2 C15 126.1(3) . .
Zn1 O1 H1A 112(4) . .
Zn1 O1 H1B 124(3) . .
H1A O1 H1B 102(5) . .
Zn1 O2 H2A 122(3) . .
Zn1 O2 H2B 106(4) . .
H2A O2 H2B 111(5) . .
Zn1 O3 H3A 131(4) . .
Zn1 O3 H3B 108(3) . .
H3A O3 H3B 119(5) . .
C12 O12 C28 117.3(3) . .
C27 O13 C26 114.6(3) . .
C25 O14 C24 112.5(3) . .
C22 O15 C23 114.3(3) . .
C1 O16 C21 119.2(2) . .
O3 Zn1 O3 180.0(2) . 2
O3 Zn1 O2 89.80(11) . .
O3 Zn1 O2 90.20(11) 2 .
O3 Zn1 O2 90.20(11) . 2
O3 Zn1 O2 89.80(11) 2 2
O2 Zn1 O2 180.0(2) . 2
O3 Zn1 O1 83.83(12) . 2
O3 Zn1 O1 96.17(12) 2 2
O2 Zn1 O1 90.48(10) . 2
O2 Zn1 O1 89.52(10) 2 2
O3 Zn1 O1 96.17(12) . .
O3 Zn1 O1 83.83(12) 2 .
O2 Zn1 O1 89.52(10) . .
O2 Zn1 O1 90.48(10) 2 .
O1 Zn1 O1 180.00(13) 2 .
O6 Cl1 O7 114.4(3) . .
O6 Cl1 O8 108.0(2) . .
O7 Cl1 O8 109.8(2) . .
O6 Cl1 O5 105.9(3) . .
O7 Cl1 O5 107.6(2) . .
O8 Cl1 O5 111.2(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O16 1.376(4) .
C1 C2 1.390(4) .
C1 C6 1.409(4) .
C2 C3 1.386(4) .
C2 H2 0.9500 .
C3 C4 1.381(4) .
C3 H3 0.9500 .
C4 C5 1.390(4) .
C4 H4 0.9500 .
C5 C6 1.410(4) .
C5 C7 1.486(4) .
C6 C14 1.488(4) .
C7 N2 1.283(4) .
C7 C8 1.489(4) .
C8 C9 1.387(5) .
C8 C13 1.412(4) .
C9 C10 1.377(5) .
C9 H9 0.9500 .
C10 C11 1.389(5) .
C10 H10 0.9500 .
C11 C12 1.392(5) .
C11 H11 0.9500 .
C12 O12 1.367(4) .
C12 C13 1.411(4) .
C13 C14 1.481(4) .
C14 O11 1.226(4) .
C15 C20 1.395(4) .
C15 C16 1.402(5) .
C15 N2 1.406(4) .
C16 C17 1.380(5) .
C16 H16 0.9500 .
C17 C18 1.390(5) .
C17 H17 0.9500 .
C18 C19 1.373(5) .
C18 N1 1.466(4) .
C19 C20 1.384(5) .
C19 H19 0.9500 .
C20 H20 0.9500 .
C21 O16 1.436(4) .
C21 C22 1.497(5) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 O15 1.430(4) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 O15 1.432(4) .
C23 C24 1.492(5) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 O14 1.423(4) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 O14 1.420(4) .
C25 C26 1.495(5) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 O13 1.429(4) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 O13 1.424(4) .
C27 C28 1.501(5) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 O12 1.438(4) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
N1 O10 1.217(4) .
N1 O9 1.237(4) .
O1 Zn1 2.112(2) .
O1 H1A 0.69(5) .
O1 H1B 0.98(6) .
O2 Zn1 2.089(2) .
O2 H2A 0.82(5) .
O2 H2B 0.72(5) .
O3 Zn1 2.037(3) .
O3 H3A 0.69(4) .
O3 H3B 0.91(5) .
O5 Cl1 1.438(3) .
O6 Cl1 1.383(3) .
O7 Cl1 1.400(3) .
O8 Cl1 1.419(3) .
Zn1 O3 2.037(3) 2
Zn1 O2 2.089(2) 2
Zn1 O1 2.112(2) 2
O4 C29 1.593(8) .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
