#------------------------------------------------------------------------------
#$Date: 2016-03-25 17:04:47 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180002 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/96/7029668.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_7029668
loop_
_publ_author_name
'Karmakar, Anirban'
'Guedes da Silva, M Fátima C'
'Pombeiro, Armando J. L.'
_publ_section_title
;
 Zinc metal-organic frameworks: efficient catalysts for the
 diastereoselective Henry reaction and transesterification.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7795
_journal_page_last               7810
_journal_paper_doi               10.1039/c4dt00219a
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C43 H39 N7 O12 Zn2'
_chemical_formula_sum            'C43 H39 N7 O12 Zn2'
_chemical_formula_weight         976.55
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90.1460(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.4237(10)
_cell_length_b                   11.3275(6)
_cell_length_c                   19.4776(9)
_cell_measurement_reflns_used    9955
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.39
_cell_measurement_theta_min      2.35
_cell_volume                     4064.9(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SIR97 (Giacovazzo et al, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II PHOTON 100 detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1516
_diffrn_reflns_av_unetI/netI     0.0831
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            70544
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         26.435
_diffrn_reflns_theta_min         2.354
_exptl_absorpt_coefficient_mu    1.256
_exptl_absorpt_correction_T_max  0.9
_exptl_absorpt_correction_T_min  0.8
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_description       needle
_exptl_crystal_F_000             2008
_exptl_crystal_size_max          0.267
_exptl_crystal_size_mid          0.081
_exptl_crystal_size_min          0.035
_refine_diff_density_max         0.662
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.920
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     580
_refine_ls_number_reflns         8345
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.920
_refine_ls_R_factor_all          0.1135
_refine_ls_R_factor_gt           0.0503
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0634P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1042
_refine_ls_wR_factor_ref         0.1214
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5071
_reflns_number_total             8345
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4dt00219a2.cif
_cod_data_source_block           Compound1
_cod_depositor_comments
'Adding full bibliography for 7029668--7029670.cif.'
_cod_database_code               7029668
#BEGIN Tags that were not found in dictionaries:
_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.
;
_shelx_estimated_absorpt_t_min   0.730
_shelx_estimated_absorpt_t_max   0.957
_shelxl_version_number           2013-4
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
C1 C 0.1924(2) 0.6388(4) 0.5479(2) 0.0330(10) Uani 1 1 d . .
C2 C 0.2340(2) 0.6139(3) 0.61279(18) 0.0272(9) Uani 1 1 d . .
C3 C 0.1996(2) 0.5770(4) 0.67370(19) 0.0297(9) Uani 1 1 d . .
C4 C 0.2413(2) 0.5547(4) 0.73158(19) 0.0312(10) Uani 1 1 d . .
H4 H 0.2189 0.5303 0.7719 0.037 Uiso 1 1 calc R U
C5 C 0.3156(2) 0.5681(3) 0.73012(18) 0.0263(9) Uani 1 1 d . .
C6 C 0.3604(2) 0.5433(3) 0.7932(2) 0.0292(9) Uani 1 1 d . .
C7 C 0.3495(2) 0.6064(3) 0.67045(19) 0.0293(9) Uani 1 1 d . .
H7 H 0.3995 0.6169 0.6695 0.035 Uiso 1 1 calc R U
C8 C 0.3084(2) 0.6289(3) 0.61262(18) 0.0284(9) Uani 1 1 d . .
H8 H 0.3312 0.6546 0.5728 0.034 Uiso 1 1 calc R U
C9 C 0.0791(3) 0.5208(5) 0.7221(3) 0.0605(15) Uani 1 1 d . .
C10 C -0.0008(3) 0.5346(8) 0.7041(3) 0.102(3) Uani 1 1 d . .
H10A H -0.0070 0.5282 0.6553 0.153 Uiso 1 1 calc R U
H10B H -0.0176 0.6106 0.7191 0.153 Uiso 1 1 calc R U
H10C H -0.0283 0.4739 0.7264 0.153 Uiso 1 1 calc R U
C11 C 0.2042(2) 0.6448(4) 0.2757(2) 0.0359(10) Uani 1 1 d . .
C12 C 0.2538(2) 0.6103(3) 0.21750(18) 0.0263(9) Uani 1 1 d . .
C13 C 0.3273(2) 0.5986(4) 0.23034(19) 0.0316(10) Uani 1 1 d . .
H13 H 0.3447 0.6131 0.2744 0.038 Uiso 1 1 calc R U
C14 C 0.3755(2) 0.5659(3) 0.17952(19) 0.0291(9) Uani 1 1 d . .
H14 H 0.4246 0.5570 0.1894 0.035 Uiso 1 1 calc R U
C15 C 0.3495(2) 0.5464(3) 0.11369(18) 0.0221(8) Uani 1 1 d . .
C16 C 0.4005(2) 0.5117(3) 0.05729(18) 0.0194(8) Uani 1 1 d . .
C17 C 0.2766(2) 0.5587(4) 0.09931(19) 0.0281(9) Uani 1 1 d . .
H17 H 0.2600 0.5467 0.0547 0.034 Uiso 1 1 calc R U
C18 C 0.2278(2) 0.5886(3) 0.15048(19) 0.0272(9) Uani 1 1 d . .
C19 C 0.1154(3) 0.5745(5) 0.0797(2) 0.0472(12) Uani 1 1 d . .
C20 C 0.0359(3) 0.6078(6) 0.0831(3) 0.0653(16) Uani 1 1 d . .
H20A H 0.0258 0.6432 0.1268 0.098 Uiso 1 1 calc R U
H20B H 0.0067 0.5383 0.0774 0.098 Uiso 1 1 calc R U
H20C H 0.0249 0.6630 0.0472 0.098 Uiso 1 1 calc R U
C21 C 0.0098(3) 0.6411(4) 0.4390(2) 0.0455(12) Uani 1 1 d . .
H21 H 0.0269 0.5842 0.4694 0.055 Uiso 1 1 calc R U
C22 C -0.0643(3) 0.6491(4) 0.4289(2) 0.0491(12) Uani 1 1 d . .
H22 H -0.0952 0.5982 0.4522 0.059 Uiso 1 1 calc R U
C23 C -0.0928(3) 0.7324(4) 0.3845(2) 0.0451(12) Uani 1 1 d . .
C24 C -0.1718(3) 0.7397(4) 0.3682(3) 0.0508(13) Uani 1 1 d . .
C25 C -0.2238(3) 0.6952(6) 0.4110(3) 0.0710(17) Uani 1 1 d . .
H25 H -0.2107 0.6620 0.4529 0.085 Uiso 1 1 calc R U
C26 C -0.2964(3) 0.6998(6) 0.3913(4) 0.0817(19) Uani 1 1 d . .
H26 H -0.3306 0.6680 0.4210 0.098 Uiso 1 1 calc R U
C27 C -0.2693(4) 0.7892(6) 0.2936(4) 0.084(2) Uani 1 1 d . .
H27 H -0.2839 0.8231 0.2524 0.101 Uiso 1 1 calc R U
C28 C -0.1957(3) 0.7881(5) 0.3079(3) 0.0685(16) Uani 1 1 d . .
H28 H -0.1628 0.8200 0.2769 0.082 Uiso 1 1 calc R U
C29 C -0.0428(3) 0.8101(5) 0.3566(3) 0.0622(16) Uani 1 1 d . .
H29 H -0.0589 0.8727 0.3297 0.075 Uiso 1 1 calc R U
C30 C 0.0307(3) 0.7956(5) 0.3682(3) 0.0545(14) Uani 1 1 d . .
H30 H 0.0625 0.8483 0.3474 0.065 Uiso 1 1 calc R U
C31 C 0.5122(2) 0.2354(3) 0.13673(19) 0.0265(9) Uani 1 1 d . .
H31 H 0.4779 0.2807 0.1597 0.032 Uiso 1 1 calc R U
C32 C 0.5087(2) 0.1141(3) 0.14258(19) 0.0279(9) Uani 1 1 d . .
H32 H 0.4735 0.0785 0.1698 0.033 Uiso 1 1 calc R U
C33 C 0.5589(2) 0.0461(3) 0.10693(18) 0.0223(8) Uani 1 1 d . .
C34 C 0.6109(2) 0.1043(3) 0.06925(19) 0.0288(9) Uani 1 1 d . .
H34 H 0.6453 0.0614 0.0448 0.035 Uiso 1 1 calc R U
C35 C 0.6121(2) 0.2248(3) 0.06771(19) 0.0256(9) Uani 1 1 d . .
H35 H 0.6487 0.2625 0.0434 0.031 Uiso 1 1 calc R U
C36 C 0.5591(2) 0.7279(3) 0.1632(2) 0.0314(10) Uani 1 1 d . .
H36 H 0.5606 0.6852 0.2039 0.038 Uiso 1 1 calc R U
C37 C 0.5562(2) 0.8494(3) 0.1667(2) 0.0302(9) Uani 1 1 d . .
H37 H 0.5539 0.8868 0.2091 0.036 Uiso 1 1 calc R U
C38 C 0.5566(2) 0.9151(3) 0.10748(18) 0.0236(8) Uani 1 1 d . .
C39 C 0.5561(3) 0.8530(3) 0.0465(2) 0.0380(11) Uani 1 1 d . .
H39 H 0.5548 0.8937 0.0050 0.046 Uiso 1 1 calc R U
C40 C 0.5574(3) 0.7316(3) 0.0465(2) 0.0359(10) Uani 1 1 d . .
H40 H 0.5564 0.6920 0.0047 0.043 Uiso 1 1 calc R U
C51 C 0.1951(3) 0.4107(5) 0.4036(3) 0.0567(14) Uani 1 1 d . .
H51 H 0.2409 0.4444 0.3996 0.068 Uiso 1 1 calc R U
C52 C 0.1229(3) 0.2344(6) 0.4057(4) 0.086(2) Uani 1 1 d . .
H52A H 0.1198 0.1762 0.3700 0.130 Uiso 1 1 calc R U
H52B H 0.0841 0.2904 0.4004 0.130 Uiso 1 1 calc R U
H52C H 0.1190 0.1964 0.4496 0.130 Uiso 1 1 calc R U
C53 C 0.2554(4) 0.2200(6) 0.3959(4) 0.105(3) Uani 1 1 d . .
H53A H 0.2488 0.1644 0.3593 0.158 Uiso 1 1 calc R U
H53B H 0.2626 0.1783 0.4383 0.158 Uiso 1 1 calc R U
H53C H 0.2970 0.2683 0.3867 0.158 Uiso 1 1 calc R U
N1 N 0.1237(2) 0.5676(4) 0.67459(19) 0.0468(10) Uani 1 1 d . .
H1 H 0.1022 0.5962 0.6391 0.056 Uiso 1 1 calc R U
N2 N 0.15337(19) 0.5999(4) 0.13755(17) 0.0419(9) Uani 1 1 d . .
H2 H 0.1281 0.6269 0.1711 0.050 Uiso 1 1 calc R U
N3 N 0.05860(19) 0.7107(3) 0.40735(17) 0.0367(9) Uani 1 1 d . .
N4 N -0.3198(3) 0.7465(5) 0.3333(4) 0.0837(17) Uani 1 1 d . .
N5 N 0.56264(16) 0.2905(2) 0.09973(14) 0.0208(7) Uani 1 1 d . .
N6 N 0.55987(17) 0.6690(2) 0.10404(15) 0.0233(7) Uani 1 1 d . .
N7 N 0.1912(2) 0.2944(4) 0.4013(2) 0.0535(11) Uani 1 1 d . .
O1 O 0.22938(16) 0.6547(3) 0.49388(13) 0.0429(8) Uani 1 1 d . .
O2 O 0.12493(18) 0.6424(3) 0.54780(15) 0.0554(9) Uani 1 1 d . .
O3 O 0.42792(16) 0.5344(2) 0.78774(13) 0.0338(7) Uani 1 1 d . .
O4 O 0.32844(16) 0.5330(2) 0.85037(13) 0.0354(7) Uani 1 1 d . .
O5 O 0.0989(2) 0.4738(4) 0.7741(2) 0.0837(13) Uani 1 1 d . .
O6 O 0.23417(16) 0.6492(3) 0.33510(13) 0.0408(7) Uani 1 1 d . .
O7 O 0.13959(17) 0.6667(3) 0.26540(15) 0.0574(10) Uani 1 1 d . .
O8 O 0.37778(14) 0.5214(2) -0.00400(12) 0.0276(6) Uani 1 1 d . .
O9 O 0.46121(14) 0.4722(2) 0.07351(13) 0.0298(6) Uani 1 1 d . .
O10 O 0.14070(18) 0.5295(3) 0.02842(16) 0.0570(9) Uani 1 1 d . .
O11 O 0.14343(19) 0.4785(3) 0.41064(18) 0.0540(9) Uani 1 1 d . .
O12 O 0.19221(19) 0.8665(3) 0.40695(15) 0.0522(9) Uani 1 1 d . .
Zn1 Zn 0.56960(2) 0.48019(4) 0.09482(2) 0.01854(12) Uani 1 1 d . .
Zn2 Zn 0.16825(3) 0.68175(5) 0.41161(2) 0.03850(16) Uani 1 1 d . .
H12A H 0.2311 0.9042 0.3888 0.058 Uiso 1 1 d . U
H12B H 0.1812 0.9181 0.4481 0.058 Uiso 1 1 d . 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
O2 C1 O1 122.2(4) . .
O2 C1 C2 120.9(4) . .
O1 C1 C2 116.9(4) . .
C8 C2 C3 119.1(3) . .
C8 C2 C1 118.5(3) . .
C3 C2 C1 122.4(4) . .
C4 C3 N1 121.8(4) . .
C4 C3 C2 119.4(4) . .
N1 C3 C2 118.8(3) . .
C5 C4 C3 120.8(4) . .
C5 C4 H4 119.6 . .
C3 C4 H4 119.6 . .
C4 C5 C7 120.0(3) . .
C4 C5 C6 120.4(4) . .
C7 C5 C6 119.6(4) . .
O3 C6 O4 122.2(3) . .
O3 C6 C5 119.2(4) . .
O4 C6 C5 118.6(4) . .
O3 C6 Zn1 64.1(2) . 3_666
O4 C6 Zn1 58.20(19) . 3_666
C5 C6 Zn1 174.2(3) . 3_666
C8 C7 C5 119.6(4) . .
C8 C7 H7 120.2 . .
C5 C7 H7 120.2 . .
C7 C8 C2 121.2(3) . .
C7 C8 H8 119.4 . .
C2 C8 H8 119.4 . .
O5 C9 N1 124.6(5) . .
O5 C9 C10 122.3(5) . .
N1 C9 C10 113.1(5) . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
O7 C11 O6 123.6(4) . .
O7 C11 C12 121.1(4) . .
O6 C11 C12 115.3(4) . .
C13 C12 C18 118.7(3) . .
C13 C12 C11 118.9(3) . .
C18 C12 C11 122.4(4) . .
C14 C13 C12 121.8(4) . .
C14 C13 H13 119.1 . .
C12 C13 H13 119.1 . .
C13 C14 C15 119.0(4) . .
C13 C14 H14 120.5 . .
C15 C14 H14 120.5 . .
C17 C15 C14 120.4(3) . .
C17 C15 C16 119.3(3) . .
C14 C15 C16 120.3(3) . .
O9 C16 O8 124.3(3) . .
O9 C16 C15 118.2(3) . .
O8 C16 C15 117.5(3) . .
C15 C17 C18 120.8(3) . .
C15 C17 H17 119.6 . .
C18 C17 H17 119.6 . .
C17 C18 N2 122.0(3) . .
C17 C18 C12 119.2(4) . .
N2 C18 C12 118.7(3) . .
O10 C19 N2 125.0(4) . .
O10 C19 C20 120.9(5) . .
N2 C19 C20 114.1(4) . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
N3 C21 C22 123.9(4) . .
N3 C21 H21 118.1 . .
C22 C21 H21 118.1 . .
C23 C22 C21 120.5(4) . .
C23 C22 H22 119.7 . .
C21 C22 H22 119.7 . .
C22 C23 C29 115.3(5) . .
C22 C23 C24 122.7(5) . .
C29 C23 C24 122.0(4) . .
C28 C24 C25 116.6(5) . .
C28 C24 C23 121.1(5) . .
C25 C24 C23 122.3(5) . .
C24 C25 C26 119.5(6) . .
C24 C25 H25 120.3 . .
C26 C25 H25 120.3 . .
N4 C26 C25 124.3(6) . .
N4 C26 H26 117.9 . .
C25 C26 H26 117.9 . .
N4 C27 C28 125.4(7) . .
N4 C27 H27 117.3 . .
C28 C27 H27 117.3 . .
C24 C28 C27 119.2(6) . .
C24 C28 H28 120.4 . .
C27 C28 H28 120.4 . .
C30 C29 C23 120.8(5) . .
C30 C29 H29 119.6 . .
C23 C29 H29 119.6 . .
N3 C30 C29 123.8(5) . .
N3 C30 H30 118.1 . .
C29 C30 H30 118.1 . .
N5 C31 C32 123.0(4) . .
N5 C31 H31 118.5 . .
C32 C31 H31 118.5 . .
C31 C32 C33 118.6(3) . .
C31 C32 H32 120.7 . .
C33 C32 H32 120.7 . .
C34 C33 C32 117.8(3) . .
C34 C33 C38 120.1(3) . 1_545
C32 C33 C38 122.1(3) . 1_545
C35 C34 C33 120.1(4) . .
C35 C34 H34 120.0 . .
C33 C34 H34 120.0 . .
N5 C35 C34 122.5(4) . .
N5 C35 H35 118.7 . .
C34 C35 H35 118.7 . .
N6 C36 C37 123.0(4) . .
N6 C36 H36 118.5 . .
C37 C36 H36 118.5 . .
C38 C37 C36 119.9(3) . .
C38 C37 H37 120.1 . .
C36 C37 H37 120.1 . .
C37 C38 C39 116.6(3) . .
C37 C38 C33 123.2(3) . 1_565
C39 C38 C33 120.2(3) . 1_565
C40 C39 C38 120.6(4) . .
C40 C39 H39 119.7 . .
C38 C39 H39 119.7 . .
N6 C40 C39 122.3(4) . .
N6 C40 H40 118.8 . .
C39 C40 H40 118.8 . .
O11 C51 N7 125.7(5) . .
O11 C51 H51 117.1 . .
N7 C51 H51 117.1 . .
N7 C52 H52A 109.5 . .
N7 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
N7 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
N7 C53 H53A 109.5 . .
N7 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
N7 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
C9 N1 C3 130.4(4) . .
C9 N1 H1 114.8 . .
C3 N1 H1 114.8 . .
C19 N2 C18 129.3(4) . .
C19 N2 H2 115.3 . .
C18 N2 H2 115.3 . .
C30 N3 C21 115.4(4) . .
C30 N3 Zn2 121.2(3) . .
C21 N3 Zn2 123.2(3) . .
C27 N4 C26 115.0(6) . .
C35 N5 C31 118.0(3) . .
C35 N5 Zn1 119.7(2) . .
C31 N5 Zn1 122.2(2) . .
C40 N6 C36 117.6(3) . .
C40 N6 Zn1 117.6(2) . .
C36 N6 Zn1 124.8(2) . .
C51 N7 C52 121.3(5) . .
C51 N7 C53 122.4(5) . .
C52 N7 C53 116.3(5) . .
C1 O1 Zn2 112.9(3) . .
C6 O3 Zn1 86.4(2) . 3_666
C6 O4 Zn1 92.0(2) . 3_666
C11 O6 Zn2 115.3(3) . .
C16 O8 Zn1 131.7(2) . 3_665
C16 O9 Zn1 156.1(3) . .
C51 O11 Zn2 117.5(4) . .
Zn2 O12 H12A 130.00 . .
Zn2 O12 H12B 119.00 . .
H12A O12 H12B 101.00 . .
O8 Zn1 O9 107.05(10) 3_665 .
O8 Zn1 N6 97.01(11) 3_665 .
O9 Zn1 N6 88.82(11) . .
O8 Zn1 N5 93.37(11) 3_665 .
O9 Zn1 N5 84.63(11) . .
N6 Zn1 N5 168.99(11) . .
O8 Zn1 O4 90.77(10) 3_665 3_666
O9 Zn1 O4 160.96(10) . 3_666
N6 Zn1 O4 95.72(11) . 3_666
N5 Zn1 O4 87.77(11) . 3_666
O8 Zn1 O3 149.83(11) 3_665 3_666
O9 Zn1 O3 102.51(11) . 3_666
N6 Zn1 O3 89.41(10) . 3_666
N5 Zn1 O3 83.40(10) . 3_666
O4 Zn1 O3 59.19(10) 3_666 3_666
O8 Zn1 C6 120.43(13) 3_665 3_666
O9 Zn1 C6 131.54(13) . 3_666
N6 Zn1 C6 94.27(11) . 3_666
N5 Zn1 C6 83.55(11) . 3_666
O4 Zn1 C6 29.82(12) 3_666 3_666
O3 Zn1 C6 29.43(12) 3_666 3_666
O6 Zn2 O1 103.53(12) . .
O6 Zn2 N3 127.76(13) . .
O1 Zn2 N3 128.06(13) . .
O6 Zn2 O12 91.35(12) . .
O1 Zn2 O12 93.95(13) . .
N3 Zn2 O12 92.59(14) . .
O6 Zn2 O11 86.00(12) . .
O1 Zn2 O11 88.00(13) . .
N3 Zn2 O11 87.97(13) . .
O12 Zn2 O11 177.03(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.245(5) .
C1 O1 1.267(5) .
C1 C2 1.502(5) .
C2 C8 1.382(6) .
C2 C3 1.409(5) .
C3 C4 1.386(5) .
C3 N1 1.403(5) .
C4 C5 1.377(6) .
C4 H4 0.9300 .
C5 C7 1.390(5) .
C5 C6 1.506(5) .
C6 O3 1.252(5) .
C6 O4 1.266(5) .
C6 Zn1 2.544(4) 3_666
C7 C8 1.379(5) .
C7 H7 0.9300 .
C8 H8 0.9300 .
C9 O5 1.199(6) .
C9 N1 1.349(6) .
C9 C10 1.520(8) .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 O7 1.232(5) .
C11 O6 1.281(5) .
C11 C12 1.509(5) .
C12 C13 1.382(6) .
C12 C18 1.411(5) .
C13 C14 1.382(5) .
C13 H13 0.9300 .
C14 C15 1.385(5) .
C14 H14 0.9300 .
C15 C17 1.378(5) .
C15 C16 1.499(5) .
C16 O9 1.245(4) .
C16 O8 1.269(4) .
C17 C18 1.386(5) .
C17 H17 0.9300 .
C18 N2 1.400(5) .
C19 O10 1.215(5) .
C19 N2 1.356(6) .
C19 C20 1.514(7) .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C21 N3 1.347(6) .
C21 C22 1.381(6) .
C21 H21 0.9300 .
C22 C23 1.382(7) .
C22 H22 0.9300 .
C23 C29 1.386(7) .
C23 C24 1.492(7) .
C24 C28 1.368(7) .
C24 C25 1.366(7) .
C25 C26 1.392(8) .
C25 H25 0.9300 .
C26 N4 1.319(8) .
C26 H26 0.9300 .
C27 N4 1.305(8) .
C27 C28 1.384(8) .
C27 H27 0.9300 .
C28 H28 0.9300 .
C29 C30 1.383(7) .
C29 H29 0.9300 .
C30 N3 1.330(6) .
C30 H30 0.9300 .
C31 N5 1.332(5) .
C31 C32 1.381(5) .
C31 H31 0.9300 .
C32 C33 1.390(5) .
C32 H32 0.9300 .
C33 C34 1.376(5) .
C33 C38 1.485(5) 1_545
C34 C35 1.366(5) .
C34 H34 0.9300 .
C35 N5 1.332(5) .
C35 H35 0.9300 .
C36 N6 1.331(5) .
C36 C37 1.379(5) .
C36 H36 0.9300 .
C37 C38 1.372(5) .
C37 H37 0.9300 .
C38 C39 1.380(5) .
C38 C33 1.485(5) 1_565
C39 C40 1.376(5) .
C39 H39 0.9300 .
C40 N6 1.327(5) .
C40 H40 0.9300 .
C51 O11 1.231(6) .
C51 N7 1.320(6) .
C51 H51 0.9300 .
C52 N7 1.433(7) .
C52 H52A 0.9600 .
C52 H52B 0.9600 .
C52 H52C 0.9600 .
C53 N7 1.456(7) .
C53 H53A 0.9600 .
C53 H53B 0.9600 .
C53 H53C 0.9600 .
N1 H1 0.8600 .
N2 H2 0.8600 .
N3 Zn2 2.048(4) .
N5 Zn1 2.154(3) .
N6 Zn1 2.154(3) .
O1 Zn2 1.980(3) .
O3 Zn1 2.294(3) 3_666
O4 Zn1 2.163(3) 3_666
O6 Zn2 1.960(3) .
O8 Zn1 2.019(2) 3_665
O9 Zn1 2.041(3) .
O11 Zn2 2.347(3) .
O12 Zn2 2.141(3) .
O12 H12A 0.910 .
O12 H12B 1.010 .
Zn1 O8 2.019(2) 3_665
Zn1 O4 2.163(3) 3_666
Zn1 O3 2.294(3) 3_666
Zn1 C6 2.544(4) 3_666
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
N1 H1 O2 0.86 1.90 2.611(5) 138.9 .
N2 H2 O7 0.86 1.90 2.616(4) 139.4 .
O12 H12A O4 0.910 2.070 2.971(4) 171.4(2) 4_575
O12 H12B O10 1.010 1.830 2.810(5) 160.9(2) 4_576
