#------------------------------------------------------------------------------
#$Date: 2021-11-12 11:57:16 +0200 (Fri, 12 Nov 2021) $
#$Revision: 270619 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/52/1565201.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_1565201
loop_
_publ_author_name
'Moreno-Gómez, Laura'
'Sánchez-Férez, Francisco'
'Calvet, Teresa'
'Font-Bardia, Mercè'
'Pons, Josefina'
_publ_section_title
;
 Zn(II) and Cd(II) monomer, dimer and polymer compounds coordinated by
 benzoic acid and 4-acetylpyridine: Synthesis and crystal structures
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119561
_journal_paper_doi               10.1016/j.ica.2020.119561
_journal_volume                  506
_journal_year                    2020
_chemical_formula_moiety         'C42 H34 N2 O10 Zn2'
_chemical_formula_sum            'C42 H34 N2 O10 Zn2'
_chemical_formula_weight         857.45
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 107.284(6)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   17.307(3)
_cell_length_b                   24.801(4)
_cell_length_c                   27.504(5)
_cell_measurement_reflns_used    9604
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.75
_cell_volume                     11272(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0968
_diffrn_reflns_av_unetI/netI     0.0430
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            187379
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.384
_diffrn_reflns_theta_min         2.259
_diffrn_source                   microfocus
_exptl_absorpt_coefficient_mu    1.340
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5421
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_description       prism
_exptl_crystal_F_000             5280
_exptl_crystal_size_max          0.248
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.192
_refine_diff_density_max         0.994
_refine_diff_density_min         -1.477
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     762
_refine_ls_number_reflns         13991
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0919
_refine_ls_R_factor_gt           0.0492
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0380P)²+49.1569P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1100
_refine_ls_wR_factor_ref         0.1478
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9146
_reflns_number_total             13991
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            compound3.cif
_cod_data_source_block           mo_c20vb202_0m_ab
_cod_original_cell_volume        11273(3)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1565201
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.66486(3) 0.56000(2) 0.58453(2) 0.03843(12) Uani 1 1 d . U . . .
Zn2 Zn 0.66395(2) 0.67876(2) 0.59048(2) 0.03908(12) Uani 1 1 d . U . . .
O1 O 0.6143(3) 0.28258(17) 0.57623(16) 0.0908(13) Uani 1 1 d . U . . .
O2 O 0.6659(2) 0.95913(15) 0.61481(16) 0.0773(11) Uani 1 1 d . . . . .
O3 O 0.63951(19) 0.57315(12) 0.50765(11) 0.0527(7) Uani 1 1 d . . . . .
O4 O 0.63789(17) 0.66385(11) 0.51545(10) 0.0455(6) Uani 1 1 d . . . . .
O5 O 0.54647(19) 0.57613(14) 0.57776(14) 0.0684(10) Uani 1 1 d . U . . .
O6 O 0.54243(17) 0.66514(13) 0.58314(11) 0.0526(7) Uani 1 1 d . . . . .
O7 O 0.6915(2) 0.57683(14) 0.66078(11) 0.0619(8) Uani 1 1 d . U . . .
O8 O 0.68772(18) 0.66727(12) 0.66663(10) 0.0542(8) Uani 1 1 d . . . . .
O9 O 0.78258(18) 0.57213(13) 0.59272(13) 0.0599(8) Uani 1 1 d . . . . .
O10 O 0.78304(16) 0.66162(12) 0.59574(12) 0.0536(7) Uani 1 1 d . U . . .
N1 N 0.66671(18) 0.47898(13) 0.58814(10) 0.0351(7) Uani 1 1 d . . . . .
N2 N 0.66632(17) 0.76041(13) 0.58845(11) 0.0379(6) Uani 1 1 d . U . . .
C1 C 0.7372(2) 0.45211(17) 0.60468(14) 0.0430(9) Uani 1 1 d . . . . .
H1 H 0.785769 0.472514 0.615789 0.052 Uiso 1 1 calc R U . . .
C2 C 0.7429(2) 0.39797(17) 0.60638(15) 0.0449(9) Uani 1 1 d . . . . .
H2 H 0.794096 0.380928 0.619223 0.054 Uiso 1 1 calc R U . . .
C3 C 0.6725(2) 0.36724(16) 0.58900(13) 0.0404(9) Uani 1 1 d . . . . .
C4 C 0.5993(3) 0.39529(17) 0.57204(15) 0.0458(9) Uani 1 1 d . . . . .
H4 H 0.549899 0.375915 0.560505 0.055 Uiso 1 1 calc R U . . .
C5 C 0.5985(2) 0.45003(17) 0.57196(14) 0.0415(9) Uani 1 1 d . . . . .
H5 H 0.548096 0.468312 0.560110 0.050 Uiso 1 1 calc R U . . .
C6 C 0.6786(4) 0.3074(2) 0.58817(17) 0.0665(13) Uani 1 1 d . U . . .
C7 C 0.7533(4) 0.2819(2) 0.5996(2) 0.0794(17) Uani 1 1 d . . . . .
H7A H 0.796432 0.309030 0.608083 0.095 Uiso 1 1 calc R U . . .
H7B H 0.759645 0.257730 0.628722 0.095 Uiso 1 1 calc R U . . .
H7C H 0.756649 0.260949 0.570077 0.095 Uiso 1 1 calc R U . . .
C8 C 0.6698(2) 0.78433(14) 0.54438(13) 0.0340(8) Uani 1 1 d . . . . .
H8 H 0.671522 0.762253 0.516504 0.041 Uiso 1 1 calc R U . . .
C9 C 0.6707(2) 0.83984(16) 0.53920(15) 0.0402(8) Uani 1 1 d . . . . .
H9 H 0.674078 0.856065 0.508605 0.048 Uiso 1 1 calc R U . . .
C10 C 0.6665(2) 0.87166(16) 0.58131(15) 0.0408(9) Uani 1 1 d . . . . .
C11 C 0.6627(2) 0.84584(19) 0.62439(15) 0.0455(10) Uani 1 1 d . . . . .
H11 H 0.659900 0.866444 0.652949 0.055 Uiso 1 1 calc R U . . .
C12 C 0.6627(2) 0.79067(17) 0.62706(15) 0.0423(9) Uani 1 1 d . . . . .
H12 H 0.660012 0.773812 0.657531 0.051 Uiso 1 1 calc R U . . .
C13 C 0.6648(2) 0.93270(19) 0.5763(2) 0.0555(10) Uani 1 1 d . U . . .
C14 C 0.6629(3) 0.95790(19) 0.5299(2) 0.0630(12) Uani 1 1 d . U . . .
H14D H 0.614841 0.945959 0.503063 0.076 Uiso 1 1 calc R U . . .
H14B H 0.711623 0.948105 0.520693 0.076 Uiso 1 1 calc R U . . .
H14C H 0.661027 0.997118 0.533774 0.076 Uiso 1 1 calc DR U . . .
C15 C 0.6349(2) 0.62149(15) 0.48989(13) 0.0331(7) Uani 1 1 d . . . . .
C16 C 0.6270(2) 0.62780(14) 0.43573(13) 0.0327(7) Uani 1 1 d . . . . .
C17 C 0.6279(2) 0.58475(18) 0.40501(15) 0.0443(9) Uani 1 1 d . . . . .
H17 H 0.628041 0.549228 0.417945 0.053 Uiso 1 1 calc R U . . .
C18 C 0.6287(2) 0.59225(19) 0.35433(15) 0.0466(10) Uani 1 1 d . . . . .
H18 H 0.629913 0.561503 0.333959 0.056 Uiso 1 1 calc R U . . .
C19 C 0.6279(3) 0.6416(2) 0.33400(16) 0.0531(11) Uani 1 1 d . . . . .
H19 H 0.628578 0.645653 0.299775 0.064 Uiso 1 1 calc R U . . .
C20 C 0.6261(3) 0.6864(2) 0.36337(16) 0.0549(11) Uani 1 1 d . . . . .
H20 H 0.625872 0.721726 0.350021 0.066 Uiso 1 1 calc R U . . .
C21 C 0.6245(2) 0.67812(18) 0.41420(14) 0.0451(9) Uani 1 1 d . . . . .
H21 H 0.621644 0.708792 0.434277 0.054 Uiso 1 1 calc R U . . .
C22 C 0.5106(2) 0.62048(16) 0.57401(13) 0.0365(8) Uani 1 1 d . . . . .
C23 C 0.4199(2) 0.61953(16) 0.55636(13) 0.0372(8) Uani 1 1 d . . . . .
C24 C 0.3822(3) 0.56945(19) 0.54397(16) 0.0515(10) Uani 1 1 d . . . . .
H24 H 0.412811 0.537094 0.548144 0.062 Uiso 1 1 calc R U . . .
C25 C 0.2992(3) 0.5687(2) 0.52555(18) 0.0652(13) Uani 1 1 d . . . . .
H25 H 0.272233 0.534980 0.517571 0.078 Uiso 1 1 calc R U . . .
C26 C 0.2538(3) 0.6153(2) 0.51829(16) 0.0573(12) Uani 1 1 d . . . . .
H26 H 0.196626 0.613599 0.504678 0.069 Uiso 1 1 calc R U . . .
C27 C 0.2904(2) 0.6630(2) 0.53040(16) 0.0510(10) Uani 1 1 d . . . . .
H27 H 0.259135 0.695075 0.525914 0.061 Uiso 1 1 calc R U . . .
C28 C 0.3747(2) 0.66556(17) 0.54968(14) 0.0419(9) Uani 1 1 d . . . . .
H28 H 0.400585 0.699510 0.558180 0.050 Uiso 1 1 calc R U . . .
C29 C 0.69491(19) 0.61927(15) 0.68493(13) 0.0312(7) Uani 1 1 d . . . . .
C30 C 0.70309(17) 0.61438(12) 0.73988(11) 0.0229(6) Uani 1 1 d . U . . .
C31 C 0.7081(2) 0.56597(14) 0.76355(13) 0.0318(7) Uani 1 1 d . . . . .
H31 H 0.710014 0.533833 0.745154 0.038 Uiso 1 1 calc R U . . .
C32 C 0.7105(2) 0.56293(19) 0.81352(16) 0.0494(10) Uani 1 1 d . . . . .
H32 H 0.714648 0.528679 0.829565 0.059 Uiso 1 1 calc R U . . .
C33 C 0.7069(3) 0.6086(2) 0.84094(16) 0.0545(12) Uani 1 1 d . . . . .
H33 H 0.708462 0.606172 0.875693 0.065 Uiso 1 1 calc R U . . .
C34 C 0.7011(3) 0.6565(2) 0.81796(17) 0.0596(13) Uani 1 1 d . . . . .
H34 H 0.697434 0.687994 0.836772 0.072 Uiso 1 1 calc R U . . .
C35 C 0.7004(2) 0.66175(15) 0.76893(14) 0.0389(8) Uani 1 1 d . U . . .
H35 H 0.698099 0.696471 0.753975 0.047 Uiso 1 1 calc R U . . .
C36 C 0.8185(2) 0.61659(16) 0.59778(13) 0.0343(7) Uani 1 1 d . U . . .
C37 C 0.9089(2) 0.61557(14) 0.60999(12) 0.0292(7) Uani 1 1 d . . . . .
C38 C 0.9516(2) 0.56720(17) 0.61784(15) 0.0444(9) Uani 1 1 d . . . . .
H38 H 0.923001 0.533954 0.612953 0.053 Uiso 1 1 calc R U . . .
C39 C 1.0364(3) 0.5672(2) 0.63291(19) 0.0597(12) Uani 1 1 d . . . . .
H39 H 1.065254 0.534028 0.638065 0.072 Uiso 1 1 calc R U . . .
C40 C 1.0763(2) 0.61363(19) 0.63994(16) 0.0501(10) Uani 1 1 d . . . . .
H40 H 1.133786 0.613323 0.650536 0.060 Uiso 1 1 calc R U . . .
C41 C 1.0355(2) 0.66295(17) 0.63208(13) 0.0413(9) Uani 1 1 d . . . . .
H41 H 1.065175 0.695765 0.636959 0.050 Uiso 1 1 calc R U . . .
C42 C 0.9512(2) 0.66389(15) 0.61707(13) 0.0325(7) Uani 1 1 d . . . . .
H42 H 0.922985 0.697265 0.611741 0.039 Uiso 1 1 calc R U . . .
Zn1A Zn 1.000000 0.42097(2) 0.750000 0.02682(13) Uani 1 2 d S T P . .
Zn2A Zn 1.000000 0.30156(2) 0.750000 0.03467(14) Uani 1 2 d S TU P . .
O3A O 0.96192(16) 0.40590(10) 0.67342(9) 0.0415(6) Uani 1 1 d . . . . .
O4A O 0.98137(17) 0.31736(11) 0.67438(11) 0.0506(7) Uani 1 1 d . U . . .
O5A O 0.88674(15) 0.40395(10) 0.75115(10) 0.0401(6) Uani 1 1 d . . . . .
O6A O 0.87972(15) 0.31474(11) 0.73857(11) 0.0438(6) Uani 1 1 d . . . . .
N1A N 1.000000 0.50289(14) 0.750000 0.0240(7) Uani 1 2 d S T P . .
N2A N 1.000000 0.22032(14) 0.750000 0.0242(7) Uani 1 2 d S T P . .
C1A C 1.0691(2) 0.52962(14) 0.76511(13) 0.0322(7) Uani 1 1 d . . . . .
H1A H 1.118243 0.509900 0.776496 0.039 Uiso 1 1 calc R U . . .
C2A C 1.0722(3) 0.58567(17) 0.76491(15) 0.0469(10) Uani 1 1 d . . . . .
H2A H 1.122689 0.604029 0.774756 0.056 Uiso 1 1 calc R U . . .
C3A C 1.000000 0.61415(19) 0.750000 0.0583(11) Uani 1 2 d DS T P A .
C4A C 1.000000 0.6749(2) 0.750000 0.0583(11) Uani 1 2 d DS TU P . .
O1A O 0.9523(3) 0.7026(2) 0.7408(2) 0.0583(11) Uani 0.5 1 d D . P A -1
C5A C 1.0943(4) 0.6961(3) 0.7664(4) 0.0583(11) Uani 0.5 1 d D U P A -1
H5AA H 1.095332 0.735508 0.768624 0.087 Uiso 0.5 1 calc R U P A -1
H5AB H 1.119968 0.684498 0.740816 0.087 Uiso 0.5 1 calc R U P A -1
H5AC H 1.123917 0.680798 0.799596 0.087 Uiso 0.5 1 calc R U P A -1
C6A C 1.0042(2) 0.19270(15) 0.70800(13) 0.0331(7) Uani 1 1 d . U . . .
H6A H 1.007952 0.211906 0.678898 0.040 Uiso 1 1 calc R U . . .
C7A C 1.0031(2) 0.13871(17) 0.70745(17) 0.0484(10) Uani 1 1 d . U . . .
H7AA H 1.004404 0.120241 0.677451 0.058 Uiso 1 1 calc R U . . .
C8A C 1.000000 0.1088(2) 0.750000 0.0585(13) Uani 1 2 d S T P B .
C9A C 1.000000 0.0508(3) 0.750000 0.0585(13) Uani 1 2 d DS TU P . .
O2A O 1.0014(4) 0.0224(3) 0.7732(2) 0.0467(14) Uani 0.5 1 d . U P B -1
C10A C 0.9931(5) 0.0278(3) 0.6935(3) 0.057(3) Uani 0.5 1 d D . P B -1
H10A H 0.978311 -0.010414 0.691590 0.086 Uiso 0.5 1 calc R U P B -1
H10B H 1.045274 0.032038 0.686752 0.086 Uiso 0.5 1 calc R U P B -1
H10C H 0.951497 0.048084 0.668043 0.086 Uiso 0.5 1 calc R U P B -1
C11A C 0.96916(17) 0.36216(13) 0.65244(11) 0.0250(6) Uani 1 1 d . . . . .
C12A C 0.96247(18) 0.36370(13) 0.59734(12) 0.0278(7) Uani 1 1 d . . . . .
C13A C 0.9627(3) 0.3153(2) 0.57016(18) 0.0592(12) Uani 1 1 d . . . . .
H13A H 0.964187 0.281604 0.586864 0.071 Uiso 1 1 calc R U . . .
C14A C 0.9607(4) 0.3165(3) 0.5203(2) 0.093(2) Uani 1 1 d . . . . .
H14A H 0.957639 0.284062 0.501384 0.112 Uiso 1 1 calc R U . . .
C15A C 0.9631(4) 0.3652(4) 0.4983(2) 0.094(2) Uani 1 1 d . . . . .
H15A H 0.965002 0.366066 0.464112 0.113 Uiso 1 1 calc R U . . .
C16A C 0.9629(3) 0.4127(2) 0.52284(17) 0.0619(13) Uani 1 1 d . . . . .
H16A H 0.963019 0.445966 0.505760 0.074 Uiso 1 1 calc R U . . .
C17A C 0.96256(19) 0.41194(15) 0.57308(12) 0.0318(7) Uani 1 1 d . . . . .
H17A H 0.962380 0.444845 0.590732 0.038 Uiso 1 1 calc R U . . .
C18A C 0.84737(18) 0.36020(13) 0.73965(11) 0.0257(6) Uani 1 1 d . . . . .
C19A C 0.75773(18) 0.36357(12) 0.72794(11) 0.0238(6) Uani 1 1 d . . . . .
C20A C 0.7105(2) 0.31712(14) 0.71577(12) 0.0316(7) Uani 1 1 d . . . . .
H20A H 0.735673 0.282813 0.717785 0.038 Uiso 1 1 calc R U . . .
C21A C 0.6271(2) 0.32097(17) 0.70077(14) 0.0417(9) Uani 1 1 d . . . . .
H21A H 0.594281 0.289565 0.692833 0.050 Uiso 1 1 calc R U . . .
C22A C 0.5927(2) 0.37113(18) 0.69762(16) 0.0491(10) Uani 1 1 d . . . . .
H22A H 0.535376 0.374216 0.686432 0.059 Uiso 1 1 calc R U . . .
C23A C 0.6387(3) 0.41709(19) 0.7102(2) 0.0603(12) Uani 1 1 d . . . . .
H23A H 0.613249 0.451300 0.708187 0.072 Uiso 1 1 calc R U . . .
C24A C 0.7206(3) 0.41336(17) 0.72539(17) 0.0491(10) Uani 1 1 d . . . . .
H24A H 0.752625 0.445016 0.734318 0.059 Uiso 1 1 calc R U . . .
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
_geom_angle_site_symmetry_3
O9 Zn1 N1 98.25(13) . .
O9 Zn1 O5 160.04(14) . .
N1 Zn1 O5 101.60(13) . .
O9 Zn1 O7 86.68(14) . .
N1 Zn1 O7 99.05(12) . .
O5 Zn1 O7 88.19(15) . .
O9 Zn1 O3 89.48(13) . .
N1 Zn1 O3 101.81(12) . .
O5 Zn1 O3 88.47(14) . .
O7 Zn1 O3 159.12(13) . .
O9 Zn1 Zn2 82.30(9) . .
N1 Zn1 Zn2 174.15(8) . .
O5 Zn1 Zn2 77.74(10) . .
O7 Zn1 Zn2 75.14(10) . .
O3 Zn1 Zn2 84.01(9) . .
O4 Zn2 N2 98.95(12) . .
O4 Zn2 O8 161.29(12) . .
N2 Zn2 O8 99.74(12) . .
O4 Zn2 O10 87.07(12) . .
N2 Zn2 O10 100.35(12) . .
O8 Zn2 O10 90.38(13) . .
O4 Zn2 O6 87.62(11) . .
N2 Zn2 O6 100.82(12) . .
O8 Zn2 O6 88.08(12) . .
O10 Zn2 O6 158.73(13) . .
O4 Zn2 Zn1 76.28(8) . .
N2 Zn2 Zn1 174.62(9) . .
O8 Zn2 Zn1 85.08(9) . .
O10 Zn2 Zn1 77.11(9) . .
O6 Zn2 Zn1 81.63(9) . .
C15 O3 Zn1 120.6(2) . .
C15 O4 Zn2 133.4(2) . .
C22 O5 Zn1 129.7(3) . .
C22 O6 Zn2 123.0(3) . .
C29 O7 Zn1 133.0(3) . .
C29 O8 Zn2 120.0(3) . .
C36 O9 Zn1 126.8(3) . .
C36 O10 Zn2 130.1(2) . .
C5 N1 C1 117.9(3) . .
C5 N1 Zn1 121.3(3) . .
C1 N1 Zn1 120.7(3) . .
C12 N2 C8 119.5(3) . .
C12 N2 Zn2 122.7(3) . .
C8 N2 Zn2 117.7(3) . .
N1 C1 C2 123.7(4) . .
N1 C1 H1 118.1 . .
C2 C1 H1 118.1 . .
C1 C2 C3 119.1(4) . .
C1 C2 H2 120.5 . .
C3 C2 H2 120.5 . .
C2 C3 C4 117.0(4) . .
C2 C3 C6 119.5(4) . .
C4 C3 C6 123.5(4) . .
C5 C4 C3 120.4(4) . .
C5 C4 H4 119.8 . .
C3 C4 H4 119.8 . .
N1 C5 C4 121.8(4) . .
N1 C5 H5 119.1 . .
C4 C5 H5 119.1 . .
O1 C6 C7 122.8(6) . .
O1 C6 C3 116.2(5) . .
C7 C6 C3 121.0(5) . .
C6 C7 H7A 109.5 . .
C6 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C6 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
N2 C8 C9 121.9(3) . .
N2 C8 H8 119.1 . .
C9 C8 H8 119.1 . .
C8 C9 C10 117.6(4) . .
C8 C9 H9 121.2 . .
C10 C9 H9 121.2 . .
C11 C10 C9 118.3(4) . .
C11 C10 C13 122.7(4) . .
C9 C10 C13 118.9(4) . .
C10 C11 C12 121.0(4) . .
C10 C11 H11 119.5 . .
C12 C11 H11 119.5 . .
N2 C12 C11 121.7(4) . .
N2 C12 H12 119.2 . .
C11 C12 H12 119.2 . .
O2 C13 C14 121.8(5) . .
O2 C13 C10 117.0(5) . .
C14 C13 C10 121.1(4) . .
C13 C14 H14D 109.5 . .
C13 C14 H14B 109.5 . .
H14D C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14D C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
O4 C15 O3 125.3(3) . .
O4 C15 C16 117.1(3) . .
O3 C15 C16 117.5(3) . .
C17 C16 C21 116.6(3) . .
C17 C16 C15 122.1(3) . .
C21 C16 C15 121.1(3) . .
C16 C17 C18 121.0(4) . .
C16 C17 H17 119.5 . .
C18 C17 H17 119.5 . .
C19 C18 C17 121.9(4) . .
C19 C18 H18 119.0 . .
C17 C18 H18 119.0 . .
C18 C19 C20 119.3(4) . .
C18 C19 H19 120.4 . .
C20 C19 H19 120.4 . .
C19 C20 C21 118.1(4) . .
C19 C20 H20 121.0 . .
C21 C20 H20 121.0 . .
C16 C21 C20 123.1(4) . .
C16 C21 H21 118.4 . .
C20 C21 H21 118.4 . .
O6 C22 O5 126.4(4) . .
O6 C22 C23 116.3(4) . .
O5 C22 C23 117.3(4) . .
C28 C23 C24 120.2(4) . .
C28 C23 C22 122.3(4) . .
C24 C23 C22 117.5(4) . .
C25 C24 C23 117.7(5) . .
C25 C24 H24 121.2 . .
C23 C24 H24 121.2 . .
C24 C25 C26 121.9(5) . .
C24 C25 H25 119.0 . .
C26 C25 H25 119.0 . .
C27 C26 C25 120.0(4) . .
C27 C26 H26 120.0 . .
C25 C26 H26 120.0 . .
C26 C27 C28 120.0(4) . .
C26 C27 H27 120.0 . .
C28 C27 H27 120.0 . .
C23 C28 C27 120.3(4) . .
C23 C28 H28 119.9 . .
C27 C28 H28 119.9 . .
O7 C29 O8 126.5(3) . .
O7 C29 C30 117.0(3) . .
O8 C29 C30 116.4(3) . .
C31 C30 C35 117.9(3) . .
C31 C30 C29 122.4(3) . .
C35 C30 C29 119.6(3) . .
C30 C31 C32 120.7(4) . .
C30 C31 H31 119.6 . .
C32 C31 H31 119.6 . .
C31 C32 C33 121.0(4) . .
C31 C32 H32 119.5 . .
C33 C32 H32 119.5 . .
C34 C33 C32 118.9(4) . .
C34 C33 H33 120.6 . .
C32 C33 H33 120.6 . .
C33 C34 C35 122.4(4) . .
C33 C34 H34 118.8 . .
C35 C34 H34 118.8 . .
C34 C35 C30 119.1(4) . .
C34 C35 H35 120.5 . .
C30 C35 H35 120.5 . .
O9 C36 O10 123.6(3) . .
O9 C36 C37 117.4(3) . .
O10 C36 C37 118.9(3) . .
C42 C37 C38 119.3(3) . .
C42 C37 C36 119.3(3) . .
C38 C37 C36 121.3(3) . .
C37 C38 C39 120.5(4) . .
C37 C38 H38 119.8 . .
C39 C38 H38 119.8 . .
C40 C39 C38 119.7(4) . .
C40 C39 H39 120.1 . .
C38 C39 H39 120.1 . .
C39 C40 C41 121.4(4) . .
C39 C40 H40 119.3 . .
C41 C40 H40 119.3 . .
C42 C41 C40 119.8(4) . .
C42 C41 H41 120.1 . .
C40 C41 H41 120.1 . .
C37 C42 C41 119.3(3) . .
C37 C42 H42 120.3 . .
C41 C42 H42 120.3 . .
O5A Zn1A O5A 155.81(15) . 2_756
O5A Zn1A N1A 102.10(8) . .
O5A Zn1A N1A 102.09(8) 2_756 .
O5A Zn1A O3A 87.87(11) . 2_756
O5A Zn1A O3A 87.74(11) 2_756 2_756
N1A Zn1A O3A 100.52(7) . 2_756
O5A Zn1A O3A 87.74(11) . .
O5A Zn1A O3A 87.87(11) 2_756 .
N1A Zn1A O3A 100.52(7) . .
O3A Zn1A O3A 158.95(15) 2_756 .
O5A Zn1A Zn2A 77.90(8) . .
O5A Zn1A Zn2A 77.91(8) 2_756 .
N1A Zn1A Zn2A 180.0 . .
O3A Zn1A Zn2A 79.48(7) 2_756 .
O3A Zn1A Zn2A 79.48(7) . .
N2A Zn2A O6A 99.23(8) . 2_756
N2A Zn2A O6A 99.23(8) . .
O6A Zn2A O6A 161.53(15) 2_756 .
N2A Zn2A O4A 101.04(8) . 2_756
O6A Zn2A O4A 88.12(12) 2_756 2_756
O6A Zn2A O4A 88.36(11) . 2_756
N2A Zn2A O4A 101.04(8) . .
O6A Zn2A O4A 88.36(11) 2_756 .
O6A Zn2A O4A 88.12(11) . .
O4A Zn2A O4A 157.92(16) 2_756 .
N2A Zn2A Zn1A 180.0 . .
O6A Zn2A Zn1A 80.77(8) 2_756 .
O6A Zn2A Zn1A 80.77(8) . .
O4A Zn2A Zn1A 78.96(8) 2_756 .
O4A Zn2A Zn1A 78.96(8) . .
C11A O3A Zn1A 125.9(2) . .
C11A O4A Zn2A 127.8(2) . .
C18A O5A Zn1A 128.9(2) . .
C18A O6A Zn2A 125.4(2) . .
C1A N1A C1A 119.8(4) . 2_756
C1A N1A Zn1A 120.1(2) . .
C1A N1A Zn1A 120.1(2) 2_756 .
C6A N2A C6A 119.7(4) 2_756 .
C6A N2A Zn2A 120.2(2) 2_756 .
C6A N2A Zn2A 120.2(2) . .
N1A C1A C2A 122.2(3) . .
N1A C1A H1A 118.9 . .
C2A C1A H1A 118.9 . .
C3A C2A C1A 118.5(4) . .
C3A C2A H2A 120.8 . .
C1A C2A H2A 120.8 . .
C2A C3A C2A 118.8(5) 2_756 .
C2A C3A C4A 120.6(2) 2_756 .
C2A C3A C4A 120.6(2) . .
O1A C4A C3A 131.1(4) . .
O1A C4A C5A 120.2(6) . .
C3A C4A C5A 108.6(3) . .
C4A C5A H5AA 109.5 . .
C4A C5A H5AB 109.5 . .
H5AA C5A H5AB 109.5 . .
C4A C5A H5AC 109.5 . .
H5AA C5A H5AC 109.5 . .
H5AB C5A H5AC 109.5 . .
C7A C6A N2A 120.5(4) . .
C7A C6A H6A 119.8 . .
N2A C6A H6A 119.8 . .
C6A C7A C8A 121.6(4) . .
C6A C7A H7AA 119.2 . .
C8A C7A H7AA 119.2 . .
C7A C8A C7A 116.0(5) 2_756 .
C7A C8A C9A 122.0(3) 2_756 .
C7A C8A C9A 122.0(3) . .
O2A C9A C8A 138.1(5) . .
O2A C9A C10A 111.4(7) . .
C8A C9A C10A 110.5(4) . .
C9A C10A H10A 109.5 . .
C9A C10A H10B 109.5 . .
H10A C10A H10B 109.5 . .
C9A C10A H10C 109.5 . .
H10A C10A H10C 109.5 . .
H10B C10A H10C 109.5 . .
O4A C11A O3A 124.9(3) . .
O4A C11A C12A 117.7(3) . .
O3A C11A C12A 117.4(3) . .
C17A C12A C13A 118.9(4) . .
C17A C12A C11A 120.6(3) . .
C13A C12A C11A 120.4(4) . .
C14A C13A C12A 120.7(5) . .
C14A C13A H13A 119.7 . .
C12A C13A H13A 119.7 . .
C15A C14A C13A 118.3(6) . .
C15A C14A H14A 120.9 . .
C13A C14A H14A 120.9 . .
C14A C15A C16A 123.0(6) . .
C14A C15A H15A 118.5 . .
C16A C15A H15A 118.5 . .
C15A C16A C17A 119.1(5) . .
C15A C16A H16A 120.5 . .
C17A C16A H16A 120.5 . .
C12A C17A C16A 119.9(4) . .
C12A C17A H17A 120.0 . .
C16A C17A H17A 120.0 . .
O6A C18A O5A 124.0(3) . .
O6A C18A C19A 119.0(3) . .
O5A C18A C19A 116.9(3) . .
C24A C19A C20A 119.7(3) . .
C24A C19A C18A 119.9(3) . .
C20A C19A C18A 120.3(3) . .
C21A C20A C19A 120.0(3) . .
C21A C20A H20A 120.0 . .
C19A C20A H20A 120.0 . .
C22A C21A C20A 118.5(4) . .
C22A C21A H21A 120.8 . .
C20A C21A H21A 120.8 . .
C21A C22A C23A 121.9(4) . .
C21A C22A H22A 119.0 . .
C23A C22A H22A 119.0 . .
C24A C23A C22A 119.7(4) . .
C24A C23A H23A 120.2 . .
C22A C23A H23A 120.2 . .
C23A C24A C19A 120.2(4) . .
C23A C24A H24A 119.9 . .
C19A C24A H24A 119.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O9 2.005(3) .
Zn1 N1 2.012(3) .
Zn1 O5 2.041(3) .
Zn1 O7 2.052(3) .
Zn1 O3 2.054(3) .
Zn1 Zn2 2.9502(8) .
Zn2 O4 2.012(3) .
Zn2 N2 2.027(3) .
Zn2 O8 2.031(3) .
Zn2 O10 2.067(3) .
Zn2 O6 2.080(3) .
O1 C6 1.228(7) .
O2 C13 1.240(6) .
O3 C15 1.288(4) .
O4 C15 1.257(5) .
O5 C22 1.252(5) .
O6 C22 1.229(5) .
O7 C29 1.237(5) .
O8 C29 1.284(4) .
O9 C36 1.253(5) .
O10 C36 1.267(5) .
N1 C5 1.340(5) .
N1 C1 1.346(5) .
N2 C12 1.317(5) .
N2 C8 1.367(4) .
C1 C2 1.346(6) .
C1 H1 0.9500 .
C2 C3 1.395(6) .
C2 H2 0.9500 .
C3 C4 1.399(5) .
C3 C6 1.489(7) .
C4 C5 1.358(6) .
C4 H4 0.9500 .
C5 H5 0.9500 .
C6 C7 1.389(7) .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 C9 1.385(5) .
C8 H8 0.9500 .
C9 C10 1.421(5) .
C9 H9 0.9500 .
C10 C11 1.366(6) .
C10 C13 1.520(6) .
C11 C12 1.370(6) .
C11 H11 0.9500 .
C12 H12 0.9500 .
C13 C14 1.413(7) .
C14 H14D 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 C16 1.463(5) .
C16 C17 1.365(5) .
C16 C21 1.377(5) .
C17 C18 1.410(5) .
C17 H17 0.9500 .
C18 C19 1.345(6) .
C18 H18 0.9500 .
C19 C20 1.378(7) .
C19 H19 0.9500 .
C20 C21 1.421(5) .
C20 H20 0.9500 .
C21 H21 0.9500 .
C22 C23 1.499(5) .
C23 C28 1.365(5) .
C23 C24 1.398(6) .
C24 C25 1.374(6) .
C24 H24 0.9500 .
C25 C26 1.380(7) .
C25 H25 0.9500 .
C26 C27 1.334(7) .
C26 H26 0.9500 .
C27 C28 1.397(5) .
C27 H27 0.9500 .
C28 H28 0.9500 .
C29 C30 1.481(4) .
C30 C31 1.356(4) .
C30 C35 1.429(5) .
C31 C32 1.365(5) .
C31 H31 0.9500 .
C32 C33 1.372(6) .
C32 H32 0.9500 .
C33 C34 1.335(7) .
C33 H33 0.9500 .
C34 C35 1.351(6) .
C34 H34 0.9500 .
C35 H35 0.9500 .
C36 C37 1.500(5) .
C37 C42 1.388(5) .
C37 C38 1.392(5) .
C38 C39 1.403(6) .
C38 H38 0.9500 .
C39 C40 1.328(7) .
C39 H39 0.9500 .
C40 C41 1.397(6) .
C40 H40 0.9500 .
C41 C42 1.394(5) .
C41 H41 0.9500 .
C42 H42 0.9500 .
Zn1A O5A 2.015(2) .
Zn1A O5A 2.015(2) 2_756
Zn1A N1A 2.032(4) .
Zn1A O3A 2.046(2) 2_756
Zn1A O3A 2.046(2) .
Zn1A Zn2A 2.9613(9) .
Zn2A N2A 2.015(4) .
Zn2A O6A 2.037(3) 2_756
Zn2A O6A 2.037(3) .
Zn2A O4A 2.046(3) 2_756
Zn2A O4A 2.046(3) .
O3A C11A 1.252(4) .
O4A C11A 1.252(4) .
O5A C18A 1.270(4) .
O6A C18A 1.263(4) .
N1A C1A 1.322(4) .
N1A C1A 1.322(4) 2_756
N2A C6A 1.363(4) 2_756
N2A C6A 1.363(4) .
C1A C2A 1.391(5) .
C1A H1A 0.9500 .
C2A C3A 1.388(5) .
C2A H2A 0.9500 .
C3A C4A 1.506(6) .
C4A O1A 1.046(5) .
C4A C5A 1.646(6) .
C5A H5AA 0.9800 .
C5A H5AB 0.9800 .
C5A H5AC 0.9800 .
C6A C7A 1.339(5) .
C6A H6A 0.9500 .
C7A C8A 1.400(5) .
C7A H7AA 0.9500 .
C8A C9A 1.440(9) .
C9A O2A 0.945(7) .
C9A C10A 1.626(8) .
C10A H10A 0.9800 .
C10A H10B 0.9800 .
C10A H10C 0.9800 .
C11A C12A 1.486(4) .
C12A C17A 1.370(5) .
C12A C13A 1.415(5) .
C13A C14A 1.363(8) .
C13A H13A 0.9500 .
C14A C15A 1.357(10) .
C14A H14A 0.9500 .
C15A C16A 1.359(9) .
C15A H15A 0.9500 .
C16A C17A 1.384(5) .
C16A H16A 0.9500 .
C17A H17A 0.9500 .
C18A C19A 1.490(4) .
C19A C24A 1.384(5) .
C19A C20A 1.395(5) .
C20A C21A 1.382(5) .
C20A H20A 0.9500 .
C21A C22A 1.370(6) .
C21A H21A 0.9500 .
C22A C23A 1.374(6) .
C22A H22A 0.9500 .
C23A C24A 1.358(6) .
C23A H23A 0.9500 .
C24A H24A 0.9500 .
