#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/93/4509360.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4509360
loop_
_publ_author_name
'Hunger, Jens'
'Krautscheid, Harald'
'Sieler, Joachim'
_publ_section_title
;
 Hydrothermal Synthesis and Structure of Coordination Polymers by
 Combination of Bipyrazole and Aromatic Dicarboxylate Ligands
;
_journal_issue                   11
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4613
_journal_paper_doi               10.1021/cg801282r
_journal_volume                  9
_journal_year                    2009
_chemical_formula_moiety         '2(C36 H36 N8 O10 Zn2), H2 O, 2.20(O)'
_chemical_formula_sum            'C72 H74 N16 O23.2 Zn4'
_chemical_formula_weight         1796.30
_chemical_name_systematic
;
catena-(bis(μ₂-5-hydroxy-benzene-1,3-dicarboxylato)-bis(μ₂-3,3',5,5'-
tetramethyl-4,4'-bipyrazole)-di-zinc(ii) hydrate)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.549(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.9736(15)
_cell_length_b                   21.3073(16)
_cell_length_c                   27.066(3)
_cell_measurement_reflns_used    7911
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      26.9
_cell_measurement_theta_min      7.4
_cell_volume                     7922.4(14)
_computing_cell_refinement       'RECIPE (Stoe & Cie, 2002)'
_computing_data_collection       'EXPOSE (Stoe & Cie, 2002)'
_computing_data_reduction        'INTEGRATE (Stoe & Cie, 2002)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXL97 and DIAMOND'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Stoe IPDS-I'
_diffrn_measurement_method       ω
_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  0.0431
_diffrn_reflns_av_sigmaI/netI    0.0331
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            43422
_diffrn_reflns_theta_full        26.91
_diffrn_reflns_theta_max         26.91
_diffrn_reflns_theta_min         2.51
_exptl_absorpt_coefficient_mu    1.282
_exptl_absorpt_correction_T_max  0.7146
_exptl_absorpt_correction_T_min  0.5276
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
[X-RED32 (Stoe & Cie, 2001);
crystal description using FACEIT (Stoe & Cie, 2002);
optimization using equivalent reflections
(X-SHAPE; Stoe & Cie, 1999)]
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3694.4
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.518
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.882
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     602
_refine_ls_number_reflns         8499
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      0.887
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0279
_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)+(0.0462P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0668
_refine_ls_wR_factor_ref         0.0683
_reflns_number_gt                6449
_reflns_number_total             8499
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg801282rsup1.cif
_cod_data_source_block           8
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C72 H74 N16 O23.20 Zn4'
_cod_database_code               4509360
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.35654(16) 0.73854(11) 0.33302(8) 0.0360(5) Uani 1 1 d .
C2 C 0.32607(15) 0.68046(10) 0.34827(8) 0.0304(4) Uani 1 1 d .
C3 C 0.34746(14) 0.68157(9) 0.40121(8) 0.0283(4) Uani 1 1 d .
C4 C 0.3552(2) 0.76469(14) 0.28168(9) 0.0604(8) Uani 1 1 d .
H4A H 0.2963 0.7605 0.2634 0.091 Uiso 1 1 calc R
H4B H 0.3976 0.7442 0.2672 0.091 Uiso 1 1 calc R
H4C H 0.3710 0.8049 0.28405 0.091 Uiso 1 1 calc R
C5 C 0.3271(2) 0.63076(11) 0.43607(9) 0.0442(6) Uani 1 1 d .
H5A H 0.3868 0.6166 0.4557 0.066 Uiso 1 1 calc R
H5B H 0.2953 0.5967 0.4170 0.066 Uiso 1 1 calc R
H5C H 0.2863 0.6467 0.4577 0.066 Uiso 1 1 calc R
C6 C 0.17859(19) 0.62227(15) 0.30013(14) 0.0709(11) Uani 1 1 d .
C7 C 0.27734(15) 0.62990(10) 0.31559(8) 0.0332(5) Uani 1 1 d .
C8 C 0.31897(14) 0.57946(10) 0.29376(7) 0.0272(4) Uani 1 1 d .
C9 C 0.0952(2) 0.6594(2) 0.3126(2) 0.126(3) Uani 1 1 d .
H9A H 0.0858 0.6964 0.2920 0.240 Uiso 1 1 calc R
H9B H 0.1091 0.6712 0.3474 0.240 Uiso 1 1 calc R
H9C H 0.0371 0.6343 0.3062 0.240 Uiso 1 1 calc R
C10 C 0.42374(18) 0.56254(16) 0.29981(13) 0.0678(10) Uani 1 1 d .
H10A H 0.4303 0.5289 0.2809 0.102 Uiso 1 1 calc R
H10B H 0.4471 0.5537 0.3321 0.102 Uiso 1 1 calc R
H10C H 0.4569 0.5948 0.2901 0.102 Uiso 1 1 calc R
C11 C 0.39336(14) 0.48960(10) 0.10644(7) 0.0264(4) Uani 1 1 d .
C12 C 0.42025(13) 0.57268(9) 0.61518(7) 0.0237(4) Uani 1 1 d .
C13 C 0.38978(14) 0.41086(9) 0.16056(7) 0.0247(4) Uani 1 1 d .
C14 C 0.40295(18) 0.53373(12) 0.06430(9) 0.0420(6) Uani 1 1 d .
H14A H 0.4526 0.5597 0.0742 0.063 Uiso 1 1 calc R
H14B H 0.3484 0.5558 0.0559 0.063 Uiso 1 1 calc R
H14C H 0.4135 0.5118 0.0379 0.063 Uiso 1 1 calc R
C15 C 0.39735(18) 0.34892(11) 0.18709(8) 0.0394(5) Uani 1 1 d .
H15A H 0.3383 0.3281 0.1794 0.059 Uiso 1 1 calc R
H15B H 0.4130 0.35540 0.2215 0.059 Uiso 1 1 calc R
H15C H 0.4454 0.3249 0.1768 0.059 Uiso 1 1 calc R
C16 C 0.55273(14) 0.60315(9) 0.56451(7) 0.0254(4) Uani 1 1 d .
C17 C 0.46568(14) 0.61374(9) 0.58204(7) 0.0240(4) Uani 1 1 d .
C18 C 0.42782(14) 0.67010(9) 0.55890(7) 0.0248(4) Uani 1 1 d .
C19 C 0.62869(16) 0.55340(11) 0.57743(8) 0.0343(5) Uani 1 1 d .
H19A H 0.6092 0.5183 0.5600 0.051 Uiso 1 1 calc R
H19B H 0.6376 0.5452 0.6105 0.051 Uiso 1 1 calc R
H19C H 0.6850 0.5668 0.5695 0.051 Uiso 1 1 calc R
C20 C 0.33609(15) 0.70439(11) 0.56331(8) 0.0349(5) Uani 1 1 d .
H20A H 0.3467 0.7290 0.5930 0.052 Uiso 1 1 calc R
H20B H 0.2857 0.6750 0.5647 0.052 Uiso 1 1 calc R
H20C H 0.3178 0.7309 0.5350 0.052 Uiso 1 1 calc R
C21 C 0.65351(14) 0.74878(9) 0.44483(7) 0.0251(4) Uani 1 1 d .
C22 C 0.71493(13) 0.76872(9) 0.40691(7) 0.0234(4) Uani 1 1 d .
C23 C 0.68625(14) 0.81774(10) 0.37335(7) 0.0263(4) Uani 1 1 d .
C24 C 0.74288(14) 0.83331(10) 0.33741(7) 0.0258(4) Uani 1 1 d .
C25 C 0.71182(15) 0.88684(10) 0.30113(7) 0.0312(4) Uani 1 1 d .
C26 C 0.82785(15) 0.79976(11) 0.33548(7) 0.0287(4) Uani 1 1 d .
C27 C 0.85671(14) 0.75109(10) 0.36893(7) 0.0291(4) Uani 1 1 d .
C28 C 0.80009(14) 0.73525(10) 0.40479(7) 0.0263(4) Uani 1 1 d .
C29 C 0.44386(15) 0.87287(10) 0.52227(8) 0.0307(4) Uani 1 1 d .
C30 C 0.44099(14) 0.93882(9) 0.54153(7) 0.0246(4) Uani 1 1 d .
C31 C 0.50930(14) 0.95745(10) 0.58365(7) 0.0266(4) Uani 1 1 d .
C32 C 0.51509(14) 1.02009(9) 0.59880(7) 0.0258(4) Uani 1 1 d .
C33 C 0.59049(15) 1.04285(10) 0.64241(7) 0.0298(4) Uani 1 1 d .
C34 C 0.45173(14) 1.06370(9) 0.57159(7) 0.0261(4) Uani 1 1 d .
C35 C 0.38225(14) 1.04521(9) 0.53084(7) 0.0264(4) Uani 1 1 d .
C36 C 0.37690(14) 0.98249(10) 0.51530(7) 0.0261(4) Uani 1 1 d .
N1 N 0.38838(12) 0.73693(8) 0.41752(6) 0.0273(3) Uani 1 1 d .
N2 N 0.39323(14) 0.77057(9) 0.37501(7) 0.0332(4) Uani 1 1 d .
N3 N 0.25113(12) 0.54470(9) 0.26550(7) 0.0325(4) Uani 1 1 d .
N4 N 0.16535(16) 0.57229(12) 0.26926(11) 0.0662(8) Uani 1 1 d .
N5 N 0.34750(12) 0.46061(8) 0.17850(6) 0.0269(3) Uani 1 1 d .
N6 N 0.35062(13) 0.50792(9) 0.14470(6) 0.0286(4) Uani 1 1 d .
N7 N 0.48682(12) 0.69181(8) 0.52881(6) 0.0259(3) Uani 1 1 d .
N8 N 0.56183(12) 0.65022(8) 0.53271(6) 0.0265(4) Uani 1 1 d .
O1 O 0.59411(9) 0.78993(6) 0.45652(5) 0.0251(3) Uani 1 1 d .
O2 O 0.66335(13) 0.69489(7) 0.46224(7) 0.0481(5) Uani 1 1 d .
O3 O 0.26576(11) 0.39549(7) 0.26787(5) 0.0353(3) Uani 1 1 d .
O4 O 0.63967(13) 0.91815(10) 0.30473(7) 0.0560(5) Uani 1 1 d .
O5 O 0.93976(12) 0.71948(9) 0.36456(6) 0.0466(4) Uani 1 1 d .
H5 H 0.9582 0.6988 0.3901 0.070 Uiso 1 1 calc R
O6 O 0.50316(13) 0.83375(7) 0.54648(6) 0.0441(4) Uani 1 1 d .
O7 O 0.39336(12) 0.85631(8) 0.48157(6) 0.0439(4) Uani 1 1 d .
O8 O 0.13692(10) 0.49968(7) 0.17053(5) 0.0337(3) Uani 1 1 d .
O9 O 0.60580(13) 1.09966(8) 0.64966(6) 0.0449(4) Uani 1 1 d .
O10 O 0.31852(11) 1.08744(8) 0.50373(6) 0.0389(4) Uani 1 1 d .
O11 O 0.5000 0.00607(13) 0.7500 0.0463(6) Uani 1 2 d SD
O12A O 0.7695(11) 0.8789(4) 0.67052(19) 0.113(5) Uani 0.69(2) 1 d PU
O12B O 0.8336(12) 0.8643(4) 0.6605(10) 0.114(7) Uani 0.34(2) 1 d PU
O13 O 0.651(2) 0.8708(10) 0.6926(9) 0.057(10) Uani 0.072(6) 1 d PU
Zn1 Zn 0.242370(16) 0.465383(10) 0.221977(8) 0.02360(6) Uani 1 1 d .
Zn2 Zn 0.474567(16) 0.767862(10) 0.483160(8) 0.02240(6) Uani 1 1 d .
H2N H 0.4067(19) 0.8091(14) 0.3749(10) 0.046(8) Uiso 1 1 d .
H4N H 0.113(2) 0.5538(17) 0.2598(13) 0.075(10) Uiso 1 1 d .
H6N H 0.3271(19) 0.5432(13) 0.1480(10) 0.046(8) Uiso 1 1 d .
H8N H 0.6059(17) 0.6554(11) 0.5169(9) 0.031(6) Uiso 1 1 d .
H10O H 0.332(2) 1.1238(14) 0.5152(10) 0.051(8) Uiso 1 1 d .
H11A H 0.4548(19) 0.0312(13) 0.7282(10) 0.080(11) Uiso 1 1 d D
H23 H 0.6273 0.8402 0.3733 0.030(6) Uiso 1 1 calc R
H26 H 0.8647 0.8113 0.3110 0.033(6) Uiso 1 1 calc R
H28 H 0.8191 0.7041 0.4250 0.032(6) Uiso 1 1 calc R
H31 H 0.5518 0.9282 0.6018 0.047(7) Uiso 1 1 calc R
H34 H 0.4561 1.1067 0.5810 0.039(6) Uiso 1 1 calc R
H36 H 0.3370 0.9715 0.4876 0.033(6) Uiso 1 1 calc R
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
N2 C1 C2 106.85(19) . .
N2 C1 C4 122.3(2) . .
C2 C1 C4 130.8(2) . .
C1 C2 C3 105.45(18) . .
C1 C2 C7 127.0(2) . .
C3 C2 C7 127.5(2) . .
N1 C3 C2 110.22(18) . .
N1 C3 C5 122.95(19) . .
C2 C3 C5 126.82(19) . .
C1 C4 H4A 109.5 . .
C1 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C1 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C3 C5 H5A 109.5 . .
C3 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C3 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
N4 C6 C7 107.4(2) . .
N4 C6 C9 122.2(2) . .
C7 C6 C9 130.4(2) . .
C6 C7 C8 104.55(19) . .
C6 C7 C2 126.5(2) . .
C8 C7 C2 128.98(19) . .
N3 C8 C7 111.24(17) . .
N3 C8 C10 120.80(19) . .
C7 C8 C10 128.0(2) . .
C6 C9 H9A 109.5 . .
C6 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C6 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C8 C10 H10A 109.5 . .
C8 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C8 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
N6 C11 C12 106.92(17) . 6_565
N6 C11 C14 121.11(19) . .
C12 C11 C14 131.96(18) 6_565 .
C11 C12 C13 105.65(16) 6_566 6_566
C11 C12 C17 126.59(17) 6_566 .
C13 C12 C17 127.66(18) 6_566 .
N5 C13 C12 109.82(17) . 6_565
N5 C13 C15 121.22(16) . .
C12 C13 C15 128.94(18) 6_565 .
C11 C14 H14A 109.5 . .
C11 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C11 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C13 C15 H15A 109.5 . .
C13 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C13 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
N8 C16 C17 106.64(17) . .
N8 C16 C19 122.20(17) . .
C17 C16 C19 131.10(18) . .
C16 C17 C18 105.34(16) . .
C16 C17 C12 127.30(18) . .
C18 C17 C12 127.27(17) . .
N7 C18 C17 109.90(17) . .
N7 C18 C20 120.62(18) . .
C17 C18 C20 129.47(17) . .
C16 C19 H19A 109.5 . .
C16 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C16 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C18 C20 H20A 109.5 . .
C18 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C18 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
O2 C21 O1 124.74(17) . .
O2 C21 C22 118.72(17) . .
O1 C21 C22 116.54(17) . .
C23 C22 C28 120.06(17) . .
C23 C22 C21 121.39(17) . .
C28 C22 C21 118.50(17) . .
C22 C23 C24 119.88(18) . .
C22 C23 H23 121.6 . .
C24 C23 H23 118.5 . .
C26 C24 C23 119.81(18) . .
C26 C24 C25 120.41(17) . .
C23 C24 C25 119.78(18) . .
O4 C25 O3 124.9(2) . 3
O4 C25 C24 119.97(18) . .
O3 C25 C24 115.17(18) 3 .
C27 C26 C24 120.43(17) . .
C27 C26 H26 121.5 . .
C24 C26 H26 118.1 . .
O5 C27 C26 117.55(17) . .
O5 C27 C28 122.53(19) . .
C26 C27 C28 119.91(18) . .
C22 C28 C27 119.92(19) . .
C22 C28 H28 121.8 . .
C27 C28 H28 118.3 . .
O7 C29 O6 118.8(2) . .
O7 C29 C30 121.7(2) . .
O6 C29 C30 119.4(2) . .
O7 C29 Zn2 59.63(11) . .
O6 C29 Zn2 59.58(11) . .
C30 C29 Zn2 169.81(13) . .
C36 C30 C31 120.22(18) . .
C36 C30 C29 120.25(18) . .
C31 C30 C29 119.29(18) . .
C32 C31 C30 120.25(18) . .
C32 C31 H31 119.0 . .
C30 C31 H31 120.7 . .
C31 C32 C34 118.99(18) . .
C31 C32 C33 122.11(18) . .
C34 C32 C33 118.84(18) . .
O9 C33 O8 122.90(19) . 8_566
O9 C33 C32 120.87(19) . .
O8 C33 C32 116.23(18) 8_566 .
C35 C34 C32 120.96(18) . .
C35 C34 H34 119.2 . .
C32 C34 H34 119.8 . .
O10 C35 C34 121.85(18) . .
O10 C35 C36 118.01(18) . .
C34 C35 C36 120.12(18) . .
C30 C36 C35 119.41(18) . .
C30 C36 H36 120.3 . .
C35 C36 H36 120.0 . .
C3 N1 N2 105.44(16) . .
C3 N1 Zn2 134.95(14) . .
N2 N1 Zn2 116.48(13) . .
C1 N2 N1 112.04(18) . .
C1 N2 H2N 122.9(18) . .
N1 N2 H2N 123.9(18) . .
C8 N3 N4 105.21(17) . .
C8 N3 Zn1 138.68(14) . .
N4 N3 Zn1 116.10(14) . .
C6 N4 N3 111.5(2) . .
C6 N4 H4N 125(2) . .
N3 N4 H4N 121(2) . .
C13 N5 N6 105.63(15) . .
C13 N5 Zn1 130.92(14) . .
N6 N5 Zn1 117.54(12) . .
C11 N6 N5 111.97(17) . .
C11 N6 H6N 125.8(18) . .
N5 N6 H6N 122.2(18) . .
C18 N7 N8 106.15(16) . .
C18 N7 Zn2 130.75(14) . .
N8 N7 Zn2 123.07(12) . .
C16 N8 N7 111.96(16) . .
C16 N8 H8N 127.2(17) . .
N7 N8 H8N 120.8(17) . .
C21 O1 Zn2 123.34(12) . .
C25 O3 Zn1 120.56(14) 3_445 .
C27 O5 H5 109.5 . .
C29 O6 Zn2 90.49(13) . .
C29 O7 Zn2 91.08(13) . .
C33 O8 Zn1 112.89(13) 8_465 .
C35 O10 H10O 109(2) . .
O3 Zn1 O8 139.22(7) . .
O3 Zn1 N5 106.09(6) . .
O8 Zn1 N5 97.73(6) . .
O3 Zn1 N3 106.33(7) . .
O8 Zn1 N3 93.35(7) . .
N5 Zn1 N3 113.43(7) . .
O1 Zn2 N7 115.24(6) . .
O1 Zn2 N1 99.18(6) . .
N7 Zn2 N1 103.92(7) . .
O1 Zn2 O6 94.97(6) . .
N7 Zn2 O6 93.01(6) . .
N1 Zn2 O6 150.54(6) . .
O1 Zn2 O7 104.76(6) . .
N7 Zn2 O7 133.15(6) . .
N1 Zn2 O7 92.25(6) . .
O6 Zn2 O7 59.06(6) . .
O1 Zn2 C29 99.17(6) . .
N7 Zn2 C29 116.83(7) . .
N1 Zn2 C29 121.51(7) . .
O6 Zn2 C29 29.93(7) . .
O7 Zn2 C29 29.29(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N2 1.344(3) .
C1 C2 1.396(3) .
C1 C4 1.494(3) .
C2 C3 1.409(3) .
C2 C7 1.479(3) .
C3 N1 1.349(3) .
C3 C5 1.497(3) .
C4 H4A 0.8832 .
C4 H4B 0.8832 .
C4 H4C 0.8832 .
C5 H5A 0.9518 .
C5 H5B 0.9518 .
C5 H5C 0.9518 .
C6 N4 1.345(3) .
C6 C7 1.376(3) .
C6 C9 1.497(4) .
C7 C8 1.403(3) .
C8 N3 1.329(3) .
C8 C10 1.487(3) .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 H10A 0.8950 .
C10 H10B 0.8950 .
C10 H10C 0.8950 .
C11 N6 1.345(2) .
C11 C12 1.388(3) 6_565
C11 C14 1.503(3) .
C12 C11 1.388(3) 6_566
C12 C13 1.416(2) 6_566
C12 C17 1.477(3) .
C13 N5 1.347(2) .
C13 C12 1.416(2) 6_565
C13 C15 1.497(3) .
C14 H14A 0.8894 .
C14 H14B 0.8894 .
C14 H14C 0.8894 .
C15 H15A 0.9262 .
C15 H15B 0.9262 .
C15 H15C 0.9262 .
C16 N8 1.343(3) .
C16 C17 1.402(3) .
C16 C19 1.495(3) .
C17 C18 1.412(3) .
C18 N7 1.343(2) .
C18 C20 1.499(3) .
C19 H19A 0.8992 .
C19 H19B 0.8992 .
C19 H19C 0.8992 .
C20 H20A 0.9480 .
C20 H20B 0.9480 .
C20 H20C 0.9480 .
C21 O2 1.239(2) .
C21 O1 1.286(2) .
C21 C22 1.514(3) .
C22 C23 1.394(3) .
C22 C28 1.397(3) .
C23 C24 1.402(3) .
C23 H23 0.95 .
C24 C26 1.395(3) .
C24 C25 1.516(3) .
C25 O4 1.228(3) .
C25 O3 1.289(2) 3
C26 C27 1.387(3) .
C26 H26 0.94 .
C27 O5 1.366(2) .
C27 C28 1.401(3) .
C28 H28 0.87 .
C29 O7 1.245(3) .
C29 O6 1.270(3) .
C29 C30 1.502(3) .
C29 Zn2 2.545(2) .
C30 C36 1.393(3) .
C30 C31 1.404(3) .
C31 C32 1.394(3) .
C31 H31 0.93 .
C32 C34 1.397(3) .
C32 C33 1.511(3) .
C33 O9 1.238(3) .
C33 O8 1.281(3) 8_566
C34 C35 1.386(3) .
C34 H34 0.95 .
C35 O10 1.379(2) .
C35 C36 1.399(3) .
C36 H36 0.88 .
N1 N2 1.368(2) .
N1 Zn2 2.0635(17) .
N2 H2N 0.84(3) .
N3 N4 1.356(3) .
N3 Zn1 2.0508(17) .
N4 H4N 0.84(3) .
N5 N6 1.367(2) .
N5 Zn1 2.0461(15) .
N6 H6N 0.83(3) .
N7 N8 1.362(2) .
N7 Zn2 2.0260(17) .
N8 H8N 0.82(2) .
O1 Zn2 1.9930(13) .
O3 C25 1.289(2) 3_445
O3 Zn1 1.9285(15) .
O5 H5 0.8200 .
O6 Zn2 2.1948(17) .
O7 Zn2 2.1963(17) .
O8 C33 1.281(3) 8_465
O8 Zn1 1.9730(14) .
O10 H10O 0.84(3) .
O11 H11A 0.95(3) .
O12A O12B 1.030(13) .
