#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:25:06 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180428 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/97/7209734.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_7209734
loop_
_publ_author_name
'Xu, Guan-Cheng'
'Zhang, Li'
'Zhang, Yan-Hui'
'Guo, Ji-Xi'
'Shi, Man-Qi'
'Jia, Dian-Zeng'
_publ_section_title
;
 Syntheses, crystal structures and luminescent properties of four Zn(ii)
 coordination polymers with pyrazolone derivatives and
 4,4′-bipyridine
;
_journal_issue                   15
_journal_name_full               CrystEngComm
_journal_page_first              2873
_journal_paper_doi               10.1039/c3ce27049a
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C36 H29 N7 O4 Zn, C H4 O'
_chemical_formula_sum            'C37 H33 N7 O5 Zn'
_chemical_formula_weight         721.07
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 91.1060(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.0345(2)
_cell_length_b                   17.8774(5)
_cell_length_c                   18.5558(4)
_cell_measurement_temperature    153(2)
_cell_volume                     3328.12(13)
_computing_cell_refinement       'Rapid Auto Version 3.0 (Rigaku 2004)'
_computing_data_collection       'Rapid Auto Version 3.0 (Rigaku 2004)'
_computing_data_reduction        'Rapid Auto Version 3.0 (Rigaku 2004)'
_computing_molecular_graphics    'Bruker SHELXTL V5.1 (Sheldrick, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-axis SPIDER'
_diffrn_measurement_method       'ω oscillation'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0637
_diffrn_reflns_av_sigmaI/netI    0.0570
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            25332
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    0.794
_exptl_absorpt_correction_T_max  0.7966
_exptl_absorpt_correction_T_min  0.7265
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Abscor
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.766
_refine_diff_density_min         -0.896
_refine_diff_density_rms         0.126
_refine_ls_extinction_coef       0.0024(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.171
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         5837
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.171
_refine_ls_R_factor_all          0.0841
_refine_ls_R_factor_gt           0.0442
_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)+(0.0611P)²+2.9239P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1005
_refine_ls_wR_factor_ref         0.1436
_reflns_number_gt                3993
_reflns_number_total             5837
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce27049a.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7209734
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.40911(4) 0.46282(3) 0.40439(2) 0.02451(18) Uani 1 1 d . . .
O1 O 0.5765(3) 0.44727(15) 0.34735(14) 0.0257(6) Uani 1 1 d . . .
O2 O 0.2774(3) 0.47802(16) 0.48454(15) 0.0333(7) Uani 1 1 d . . .
O3 O -0.0584(3) 0.3736(2) 0.81151(17) 0.0510(9) Uani 1 1 d . . .
O4 O -0.1598(3) 0.4689(2) 0.76462(16) 0.0431(8) Uani 1 1 d . . .
N1 N 0.7236(3) 0.36083(19) 0.29914(17) 0.0261(8) Uani 1 1 d . . .
N2 N 0.7751(3) 0.29033(19) 0.31383(18) 0.0290(8) Uani 1 1 d . . .
N3 N 0.4662(3) 0.3795(2) 0.47437(17) 0.0265(8) Uani 1 1 d . . .
N4 N 0.3840(3) 0.3744(2) 0.53482(17) 0.0267(8) Uani 1 1 d . . .
N5 N -0.0687(4) 0.4227(2) 0.76543(19) 0.0363(9) Uani 1 1 d . . .
N6 N 0.3833(3) 0.56900(19) 0.36315(17) 0.0253(8) Uani 1 1 d . . .
N7 N 0.2042(3) 0.89152(18) 0.16609(17) 0.0248(8) Uani 1 1 d . . .
C1 C 0.6918(4) 0.4530(2) 0.2030(2) 0.0293(10) Uani 1 1 d . . .
H1A H 0.6049 0.4636 0.2197 0.035 Uiso 1 1 calc R . .
C2 C 0.7399(5) 0.4902(3) 0.1436(2) 0.0349(11) Uani 1 1 d . . .
H2B H 0.6861 0.5267 0.1199 0.042 Uiso 1 1 calc R . .
C3 C 0.8655(5) 0.4746(3) 0.1186(2) 0.0373(11) Uani 1 1 d . . .
H3A H 0.8984 0.5003 0.0778 0.045 Uiso 1 1 calc R . .
C4 C 0.9432(5) 0.4213(3) 0.1533(2) 0.0395(11) Uani 1 1 d . . .
H4B H 1.0297 0.4105 0.1361 0.047 Uiso 1 1 calc R . .
C5 C 0.8964(4) 0.3837(3) 0.2126(2) 0.0361(11) Uani 1 1 d . . .
H5A H 0.9500 0.3467 0.2358 0.043 Uiso 1 1 calc R . .
C6 C 0.7704(4) 0.4000(2) 0.2382(2) 0.0276(9) Uani 1 1 d . . .
C7 C 0.6350(4) 0.3840(2) 0.3502(2) 0.0246(9) Uani 1 1 d . . .
C8 C 0.6285(4) 0.3240(2) 0.4008(2) 0.0237(9) Uani 1 1 d . . .
C9 C 0.7179(4) 0.2692(2) 0.3738(2) 0.0264(9) Uani 1 1 d . . .
C10 C 0.7593(4) 0.1942(2) 0.4024(2) 0.0301(10) Uani 1 1 d . . .
H10A H 0.7979 0.1649 0.3627 0.036 Uiso 1 1 calc R . .
H10B H 0.6788 0.1673 0.4185 0.036 Uiso 1 1 calc R . .
C11 C 0.8595(4) 0.1967(2) 0.4646(2) 0.0258(9) Uani 1 1 d . . .
C12 C 0.9488(4) 0.2554(3) 0.4723(2) 0.0334(10) Uani 1 1 d . . .
H12A H 0.9438 0.2967 0.4402 0.040 Uiso 1 1 calc R . .
C13 C 1.0459(4) 0.2542(3) 0.5269(2) 0.0413(12) Uani 1 1 d . . .
H13A H 1.1061 0.2950 0.5320 0.050 Uiso 1 1 calc R . .
C14 C 1.0555(4) 0.1943(3) 0.5736(2) 0.0405(12) Uani 1 1 d . . .
H14A H 1.1229 0.1934 0.6103 0.049 Uiso 1 1 calc R . .
C15 C 0.9668(4) 0.1359(3) 0.5667(2) 0.0349(11) Uani 1 1 d . . .
H15A H 0.9725 0.0947 0.5989 0.042 Uiso 1 1 calc R . .
C16 C 0.8693(4) 0.1373(2) 0.5130(2) 0.0307(10) Uani 1 1 d . . .
H16A H 0.8080 0.0969 0.5090 0.037 Uiso 1 1 calc R . .
C17 C 0.5453(4) 0.3227(2) 0.4636(2) 0.0250(9) Uani 1 1 d . . .
C18 C 0.5414(4) 0.2557(2) 0.5120(2) 0.0289(10) Uani 1 1 d . . .
H18A H 0.5229 0.2719 0.5618 0.035 Uiso 1 1 calc R . .
H18B H 0.6293 0.2306 0.5123 0.035 Uiso 1 1 calc R . .
C19 C 0.4339(4) 0.2007(3) 0.4865(2) 0.0368(11) Uani 1 1 d . . .
H19A H 0.4325 0.1576 0.5191 0.055 Uiso 1 1 calc R . .
H19B H 0.4534 0.1837 0.4376 0.055 Uiso 1 1 calc R . .
H19C H 0.3468 0.2255 0.4864 0.055 Uiso 1 1 calc R . .
C20 C 0.2959(4) 0.4282(2) 0.5342(2) 0.0278(9) Uani 1 1 d . . .
C21 C 0.2040(4) 0.4285(2) 0.5966(2) 0.0247(9) Uani 1 1 d . . .
C22 C 0.2136(4) 0.3730(2) 0.6497(2) 0.0282(10) Uani 1 1 d . . .
H22A H 0.2815 0.3361 0.6471 0.034 Uiso 1 1 calc R . .
C23 C 0.1254(4) 0.3715(2) 0.7058(2) 0.0294(10) Uani 1 1 d . . .
H23A H 0.1314 0.3340 0.7419 0.035 Uiso 1 1 calc R . .
C24 C 0.0283(4) 0.4258(2) 0.7081(2) 0.0275(9) Uani 1 1 d . . .
C25 C 0.0170(4) 0.4816(2) 0.6573(2) 0.0324(10) Uani 1 1 d . . .
H25A H -0.0502 0.5188 0.6608 0.039 Uiso 1 1 calc R . .
C26 C 0.1055(4) 0.4826(2) 0.6010(2) 0.0304(10) Uani 1 1 d . . .
H26A H 0.0987 0.5205 0.5653 0.036 Uiso 1 1 calc R . .
C27 C 0.2801(4) 0.6114(2) 0.3821(2) 0.0273(9) Uani 1 1 d . . .
H27A H 0.2265 0.5953 0.4208 0.033 Uiso 1 1 calc R . .
C28 C 0.2484(4) 0.6773(2) 0.3480(2) 0.0273(9) Uani 1 1 d . . .
H28A H 0.1741 0.7058 0.3631 0.033 Uiso 1 1 calc R . .
C29 C 0.3256(4) 0.7022(2) 0.2912(2) 0.0248(9) Uani 1 1 d . . .
C30 C 0.4366(4) 0.6601(2) 0.2743(2) 0.0285(9) Uani 1 1 d . . .
H30A H 0.4947 0.6764 0.2377 0.034 Uiso 1 1 calc R . .
C31 C 0.4623(4) 0.5945(2) 0.3106(2) 0.0262(9) Uani 1 1 d . . .
H31A H 0.5386 0.5661 0.2983 0.031 Uiso 1 1 calc R . .
C32 C 0.2886(4) 0.7695(2) 0.2492(2) 0.0233(9) Uani 1 1 d . . .
C33 C 0.2224(4) 0.8293(2) 0.2792(2) 0.0266(9) Uani 1 1 d . . .
H33A H 0.2048 0.8295 0.3293 0.032 Uiso 1 1 calc R . .
C34 C 0.1820(4) 0.8883(2) 0.2370(2) 0.0281(9) Uani 1 1 d . . .
H34A H 0.1365 0.9287 0.2590 0.034 Uiso 1 1 calc R . .
C35 C 0.2725(4) 0.8352(2) 0.1368(2) 0.0289(10) Uani 1 1 d . . .
H35A H 0.2921 0.8374 0.0870 0.035 Uiso 1 1 calc R . .
C36 C 0.3151(4) 0.7743(2) 0.1760(2) 0.0290(10) Uani 1 1 d . . .
H36A H 0.3629 0.7354 0.1532 0.035 Uiso 1 1 calc R . .
C37 C -0.3354(6) 0.4377(3) 0.9280(3) 0.0588(15) Uani 0.790(7) 1 d P A 1
H37A H -0.4106 0.4367 0.9609 0.088 Uiso 0.790(7) 1 calc PR A 1
H37B H -0.2651 0.4701 0.9480 0.088 Uiso 0.790(7) 1 calc PR A 1
H37C H -0.3004 0.3869 0.9222 0.088 Uiso 0.790(7) 1 calc PR A 1
O5 O -0.3771(6) 0.4647(4) 0.8625(3) 0.090(2) Uani 0.790(7) 1 d P A 1
H5D H -0.3117 0.4656 0.8341 0.108 Uiso 0.790(7) 1 d PR A 1
C37' C -0.3354(6) 0.4377(3) 0.9280(3) 0.0588(15) Uani 0.210(7) 1 d P A 2
H37D H -0.3718 0.4528 0.9745 0.088 Uiso 0.210(7) 1 d PR A 2
H37E H -0.4076 0.4193 0.8985 0.088 Uiso 0.210(7) 1 d PR A 2
H37F H -0.2732 0.3974 0.9375 0.088 Uiso 0.210(7) 1 d PR A 2
O5' O -0.273(2) 0.4992(16) 0.8956(11) 0.090(2) Uani 0.210(7) 1 d P A 2
H5'C H -0.2408 0.4864 0.8554 0.108 Uiso 0.210(7) 1 d PR A 2
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_3
O1 Zn1 O2 164.30(11) .
O1 Zn1 N3 90.40(12) .
O2 Zn1 N3 79.10(12) .
O1 Zn1 N6 91.84(12) .
O2 Zn1 N6 94.00(12) .
N3 Zn1 N6 159.37(13) .
O1 Zn1 N7 92.02(12) 2_545
O2 Zn1 N7 100.49(12) 2_545
N3 Zn1 N7 95.32(13) 2_545
N6 Zn1 N7 105.09(12) 2_545
C7 O1 Zn1 119.1(2) .
C20 O2 Zn1 110.1(3) .
C7 N1 N2 112.4(3) .
C7 N1 C6 128.9(4) .
N2 N1 C6 118.6(3) .
C9 N2 N1 105.1(3) .
C17 N3 N4 116.0(3) .
C17 N3 Zn1 129.1(3) .
N4 N3 Zn1 113.0(2) .
C20 N4 N3 110.6(3) .
O3 N5 O4 122.7(4) .
O3 N5 C24 119.2(4) .
O4 N5 C24 118.1(4) .
C27 N6 C31 117.9(4) .
C27 N6 Zn1 121.2(3) .
C31 N6 Zn1 120.6(3) .
C35 N7 C34 117.5(3) .
C35 N7 Zn1 118.1(3) 2
C34 N7 Zn1 122.0(3) 2
C2 C1 C6 120.0(4) .
C2 C1 H1A 120.0 .
C6 C1 H1A 120.0 .
C3 C2 C1 120.4(4) .
C3 C2 H2B 119.8 .
C1 C2 H2B 119.8 .
C2 C3 C4 119.6(4) .
C2 C3 H3A 120.2 .
C4 C3 H3A 120.2 .
C5 C4 C3 120.7(4) .
C5 C4 H4B 119.7 .
C3 C4 H4B 119.7 .
C4 C5 C6 119.7(4) .
C4 C5 H5A 120.1 .
C6 C5 H5A 120.1 .
C1 C6 C5 119.7(4) .
C1 C6 N1 121.2(4) .
C5 C6 N1 119.1(4) .
O1 C7 N1 122.8(4) .
O1 C7 C8 131.9(4) .
N1 C7 C8 105.3(3) .
C9 C8 C7 104.4(3) .
C9 C8 C17 130.5(4) .
C7 C8 C17 125.1(4) .
N2 C9 C8 112.8(4) .
N2 C9 C10 115.7(4) .
C8 C9 C10 131.5(4) .
C9 C10 C11 114.7(3) .
C9 C10 H10A 108.6 .
C11 C10 H10A 108.6 .
C9 C10 H10B 108.6 .
C11 C10 H10B 108.6 .
H10A C10 H10B 107.6 .
C12 C11 C16 118.3(4) .
C12 C11 C10 121.3(4) .
C16 C11 C10 120.3(4) .
C11 C12 C13 120.4(4) .
C11 C12 H12A 119.8 .
C13 C12 H12A 119.8 .
C14 C13 C12 120.6(4) .
C14 C13 H13A 119.7 .
C12 C13 H13A 119.7 .
C15 C14 C13 119.5(4) .
C15 C14 H14A 120.2 .
C13 C14 H14A 120.2 .
C14 C15 C16 120.1(4) .
C14 C15 H15A 120.0 .
C16 C15 H15A 120.0 .
C15 C16 C11 121.2(4) .
C15 C16 H16A 119.4 .
C11 C16 H16A 119.4 .
N3 C17 C8 118.2(4) .
N3 C17 C18 120.5(4) .
C8 C17 C18 121.1(4) .
C17 C18 C19 110.9(3) .
C17 C18 H18A 109.5 .
C19 C18 H18A 109.5 .
C17 C18 H18B 109.5 .
C19 C18 H18B 109.5 .
H18A C18 H18B 108.1 .
C18 C19 H19A 109.5 .
C18 C19 H19B 109.5 .
H19A C19 H19B 109.5 .
C18 C19 H19C 109.5 .
H19A C19 H19C 109.5 .
H19B C19 H19C 109.5 .
O2 C20 N4 127.0(4) .
O2 C20 C21 117.9(4) .
N4 C20 C21 115.0(4) .
C26 C21 C22 119.4(4) .
C26 C21 C20 120.0(4) .
C22 C21 C20 120.6(4) .
C23 C22 C21 120.6(4) .
C23 C22 H22A 119.7 .
C21 C22 H22A 119.7 .
C24 C23 C22 118.3(4) .
C24 C23 H23A 120.8 .
C22 C23 H23A 120.8 .
C23 C24 C25 122.6(4) .
C23 C24 N5 118.6(4) .
C25 C24 N5 118.7(4) .
C24 C25 C26 118.7(4) .
C24 C25 H25A 120.7 .
C26 C25 H25A 120.7 .
C25 C26 C21 120.4(4) .
C25 C26 H26A 119.8 .
C21 C26 H26A 119.8 .
N6 C27 C28 122.7(4) .
N6 C27 H27A 118.7 .
C28 C27 H27A 118.7 .
C27 C28 C29 119.8(4) .
C27 C28 H28A 120.1 .
C29 C28 H28A 120.1 .
C30 C29 C28 117.3(4) .
C30 C29 C32 121.2(4) .
C28 C29 C32 121.5(4) .
C31 C30 C29 119.8(4) .
C31 C30 H30A 120.1 .
C29 C30 H30A 120.1 .
N6 C31 C30 122.4(4) .
N6 C31 H31A 118.8 .
C30 C31 H31A 118.8 .
C33 C32 C36 116.6(4) .
C33 C32 C29 122.3(4) .
C36 C32 C29 121.0(4) .
C34 C33 C32 120.3(4) .
C34 C33 H33A 119.9 .
C32 C33 H33A 119.9 .
N7 C34 C33 122.7(4) .
N7 C34 H34A 118.6 .
C33 C34 H34A 118.6 .
N7 C35 C36 122.5(4) .
N7 C35 H35A 118.8 .
C36 C35 H35A 118.8 .
C35 C36 C32 120.2(4) .
C35 C36 H36A 119.9 .
C32 C36 H36A 119.9 .
O5 C37 H37A 109.5 .
O5 C37 H37B 109.5 .
H37A C37 H37B 109.5 .
O5 C37 H37C 109.5 .
H37A C37 H37C 109.5 .
H37B C37 H37C 109.5 .
O5 C37 H37D 124.9 .
H37A C37 H37D 32.1 .
H37B C37 H37D 77.5 .
H37C C37 H37D 119.5 .
O5 C37 H37E 53.0 .
H37A C37 H37E 76.5 .
H37B C37 H37E 161.8 .
H37C C37 H37E 83.5 .
H37D C37 H37E 107.8 .
O5 C37 H37F 127.6 .
H37A C37 H37F 112.1 .
H37B C37 H37F 85.1 .
H37C C37 H37F 25.7 .
H37D C37 H37F 107.3 .
H37E C37 H37F 109.0 .
C37 O5 H5D 109.3 .
C37 O5 H37E 44.1 .
H5D O5 H37E 128.1 .
C37 O5 H5'C 84.2 .
H5D O5 H5'C 35.6 .
H37E O5 H5'C 122.2 .
H5D O5' H5'C 40.6 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 2.022(3) .
Zn1 O2 2.027(3) .
Zn1 N3 2.051(3) .
Zn1 N6 2.061(3) .
Zn1 N7 2.138(3) 2_545
O1 C7 1.275(5) .
O2 C20 1.292(5) .
O3 N5 1.229(5) .
O4 N5 1.232(5) .
N1 C7 1.376(5) .
N1 N2 1.387(5) .
N1 C6 1.418(5) .
N2 C9 1.317(5) .
N3 C17 1.306(5) .
N3 N4 1.408(4) .
N4 C20 1.306(5) .
N5 C24 1.457(5) .
N6 C27 1.336(5) .
N6 C31 1.348(5) .
N7 C35 1.340(5) .
N7 C34 1.340(5) .
N7 Zn1 2.138(3) 2
C1 C2 1.383(6) .
C1 C6 1.387(6) .
C1 H1A 0.9500 .
C2 C3 1.380(6) .
C2 H2B 0.9500 .
C3 C4 1.382(6) .
C3 H3A 0.9500 .
C4 C5 1.380(6) .
C4 H4B 0.9500 .
C5 C6 1.391(6) .
C5 H5A 0.9500 .
C7 C8 1.429(5) .
C8 C9 1.425(6) .
C8 C17 1.448(6) .
C9 C10 1.499(6) .
C10 C11 1.516(5) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 C12 1.385(6) .
C11 C16 1.394(6) .
C12 C13 1.391(6) .
C12 H12A 0.9500 .
C13 C14 1.380(7) .
C13 H13A 0.9500 .
C14 C15 1.376(7) .
C14 H14A 0.9500 .
C15 C16 1.383(5) .
C15 H15A 0.9500 .
C16 H16A 0.9500 .
C17 C18 1.497(6) .
C18 C19 1.528(6) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 C21 1.494(6) .
C21 C26 1.387(6) .
C21 C22 1.400(6) .
C22 C23 1.380(6) .
C22 H22A 0.9500 .
C23 C24 1.376(6) .
C23 H23A 0.9500 .
C24 C25 1.376(6) .
C25 C26 1.383(6) .
C25 H25A 0.9500 .
C26 H26A 0.9500 .
C27 C28 1.371(6) .
C27 H27A 0.9500 .
C28 C29 1.393(6) .
C28 H28A 0.9500 .
C29 C30 1.386(6) .
C29 C32 1.477(5) .
C30 C31 1.374(6) .
C30 H30A 0.9500 .
C31 H31A 0.9500 .
C32 C33 1.381(6) .
C32 C36 1.391(5) .
C33 C34 1.371(6) .
C33 H33A 0.9500 .
C34 H34A 0.9500 .
C35 C36 1.372(6) .
C35 H35A 0.9500 .
C36 H36A 0.9500 .
C37 O5 1.368(7) .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C37 H37D 0.9807 .
C37 H37E 0.9594 .
C37 H37F 0.9664 .
O5 H5D 0.8500 .
O5' H5'C 0.8501 .
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_1
O2 Zn1 O1 C7 71.8(5) .
N3 Zn1 O1 C7 24.2(3) .
N6 Zn1 O1 C7 -176.4(3) .
N7 Zn1 O1 C7 -71.2(3) 2_545
O1 Zn1 O2 C20 -50.4(5) .
N3 Zn1 O2 C20 -1.6(3) .
N6 Zn1 O2 C20 -162.0(3) .
N7 Zn1 O2 C20 91.9(3) 2_545
C7 N1 N2 C9 0.4(4) .
C6 N1 N2 C9 177.8(3) .
O1 Zn1 N3 C17 -24.7(3) .
O2 Zn1 N3 C17 167.0(3) .
N6 Zn1 N3 C17 -121.0(4) .
N7 Zn1 N3 C17 67.4(3) 2_545
O1 Zn1 N3 N4 171.7(2) .
O2 Zn1 N3 N4 3.4(2) .
N6 Zn1 N3 N4 75.4(4) .
N7 Zn1 N3 N4 -96.3(2) 2_545
C17 N3 N4 C20 -170.5(3) .
Zn1 N3 N4 C20 -4.6(4) .
O1 Zn1 N6 C27 179.8(3) .
O2 Zn1 N6 C27 -14.8(3) .
N3 Zn1 N6 C27 -84.2(5) .
N7 Zn1 N6 C27 87.2(3) 2_545
O1 Zn1 N6 C31 6.7(3) .
O2 Zn1 N6 C31 172.1(3) .
N3 Zn1 N6 C31 102.7(4) .
N7 Zn1 N6 C31 -85.9(3) 2_545
C6 C1 C2 C3 0.5(7) .
C1 C2 C3 C4 0.1(7) .
C2 C3 C4 C5 0.0(7) .
C3 C4 C5 C6 -0.7(7) .
C2 C1 C6 C5 -1.3(6) .
C2 C1 C6 N1 -179.8(4) .
C4 C5 C6 C1 1.3(7) .
C4 C5 C6 N1 179.9(4) .
C7 N1 C6 C1 -29.9(6) .
N2 N1 C6 C1 153.2(4) .
C7 N1 C6 C5 151.5(4) .
N2 N1 C6 C5 -25.3(5) .
Zn1 O1 C7 N1 160.7(3) .
Zn1 O1 C7 C8 -19.2(5) .
N2 N1 C7 O1 179.6(3) .
C6 N1 C7 O1 2.6(6) .
N2 N1 C7 C8 -0.4(4) .
C6 N1 C7 C8 -177.5(4) .
O1 C7 C8 C9 -179.8(4) .
N1 C7 C8 C9 0.3(4) .
O1 C7 C8 C17 1.2(6) .
N1 C7 C8 C17 -178.8(3) .
N1 N2 C9 C8 -0.2(4) .
N1 N2 C9 C10 -178.9(3) .
C7 C8 C9 N2 0.0(4) .
C17 C8 C9 N2 178.9(4) .
C7 C8 C9 C10 178.4(4) .
C17 C8 C9 C10 -2.6(7) .
N2 C9 C10 C11 101.2(4) .
C8 C9 C10 C11 -77.1(5) .
C9 C10 C11 C12 -28.2(6) .
C9 C10 C11 C16 155.9(4) .
C16 C11 C12 C13 0.4(6) .
C10 C11 C12 C13 -175.6(4) .
C11 C12 C13 C14 0.6(7) .
C12 C13 C14 C15 -1.0(7) .
C13 C14 C15 C16 0.4(7) .
C14 C15 C16 C11 0.6(6) .
C12 C11 C16 C15 -1.0(6) .
C10 C11 C16 C15 175.0(4) .
N4 N3 C17 C8 177.9(3) .
Zn1 N3 C17 C8 14.7(5) .
N4 N3 C17 C18 2.7(5) .
Zn1 N3 C17 C18 -160.5(3) .
C9 C8 C17 N3 -176.5(4) .
C7 C8 C17 N3 2.3(6) .
C9 C8 C17 C18 -1.3(6) .
C7 C8 C17 C18 177.5(3) .
N3 C17 C18 C19 85.7(5) .
C8 C17 C18 C19 -89.4(4) .
Zn1 O2 C20 N4 -0.8(5) .
Zn1 O2 C20 C21 -177.5(3) .
N3 N4 C20 O2 3.7(5) .
N3 N4 C20 C21 -179.5(3) .
O2 C20 C21 C26 -2.1(5) .
N4 C20 C21 C26 -179.2(4) .
O2 C20 C21 C22 175.9(3) .
N4 C20 C21 C22 -1.3(5) .
C26 C21 C22 C23 0.6(6) .
C20 C21 C22 C23 -177.4(4) .
C21 C22 C23 C24 -0.1(6) .
C22 C23 C24 C25 -0.7(6) .
C22 C23 C24 N5 177.4(3) .
O3 N5 C24 C23 2.7(6) .
O4 N5 C24 C23 -175.8(4) .
O3 N5 C24 C25 -179.2(4) .
O4 N5 C24 C25 2.4(6) .
C23 C24 C25 C26 1.0(6) .
N5 C24 C25 C26 -177.1(4) .
C24 C25 C26 C21 -0.5(6) .
C22 C21 C26 C25 -0.3(6) .
C20 C21 C26 C25 177.7(4) .
C31 N6 C27 C28 3.3(6) .
Zn1 N6 C27 C28 -170.0(3) .
N6 C27 C28 C29 -0.1(6) .
C27 C28 C29 C30 -3.3(6) .
C27 C28 C29 C32 174.9(4) .
C28 C29 C30 C31 3.4(6) .
C32 C29 C30 C31 -174.7(4) .
C27 N6 C31 C30 -3.1(6) .
Zn1 N6 C31 C30 170.2(3) .
C29 C30 C31 N6 -0.2(6) .
C30 C29 C32 C33 -150.7(4) .
C28 C29 C32 C33 31.3(6) .
C30 C29 C32 C36 31.7(6) .
C28 C29 C32 C36 -146.4(4) .
C36 C32 C33 C34 2.2(6) .
C29 C32 C33 C34 -175.6(4) .
C35 N7 C34 C33 -2.1(6) .
Zn1 N7 C34 C33 159.9(3) 2
C32 C33 C34 N7 -0.2(6) .
C34 N7 C35 C36 2.4(6) .
Zn1 N7 C35 C36 -160.4(3) 2
N7 C35 C36 C32 -0.3(6) .
C33 C32 C36 C35 -2.0(6) .
C29 C32 C36 C35 175.8(4) .
