#------------------------------------------------------------------------------
#$Date: 2015-09-06 00:02:38 +0300 (Sun, 06 Sep 2015) $
#$Revision: 154590 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/35/4513516.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_4513516
loop_
_publ_author_name
'Nath, Karabi'
'Husain, Ahmad'
'Dastidar, Parthasarathi'
_publ_section_title
;
 Metallogels and Silver Nanoparticles Generated from a Series of
 Transition Metal-Based Coordination Polymers Derived from a New
 Bis-pyridyl-bis-amide Ligand and Various Carboxylates
;
_journal_issue                   9
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4635
_journal_paper_doi               10.1021/acs.cgd.5b00911
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety         'C36 H24 N4 O7 Zn, C3 H7 N O, 2(O)'
_chemical_formula_sum            'C39 H31 N5 O10 Zn'
_chemical_formula_weight         795.06
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                101.559(19)
_cell_angle_beta                 112.430(18)
_cell_angle_gamma                101.040(18)
_cell_formula_units_Z            2
_cell_length_a                   11.394(6)
_cell_length_b                   14.357(9)
_cell_length_c                   14.395(8)
_cell_measurement_reflns_used    5081
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.27
_cell_measurement_theta_min      2.41
_cell_volume                     2037(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0929
_diffrn_reflns_av_unetI/netI     0.0900
_diffrn_reflns_laue_measured_fraction_full 0.992
_diffrn_reflns_laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_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            20348
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        24.712
_diffrn_reflns_theta_max         24.712
_diffrn_reflns_theta_min         1.846
_exptl_absorpt_coefficient_mu    0.663
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            WHITE
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             820
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_exptl_transmission_factor_max   0.7451
_exptl_transmission_factor_min   0.4482
_refine_diff_density_max         1.284
_refine_diff_density_min         -0.742
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     498
_refine_ls_number_reflns         6891
_refine_ls_number_restraints     867
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1582
_refine_ls_R_factor_gt           0.0979
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2748
_refine_ls_wR_factor_ref         0.3098
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4059
_reflns_number_total             6891
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cg5b00911_si_002.cif
_cod_data_source_block           CP8
_cod_depositor_comments
'Adding full bibliography for 4513508--4513516.cif.'
_cod_database_code               4513516
_shelx_shelxl_version_number     2014/7
_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   0.836
_shelx_estimated_absorpt_t_max   0.949
loop_
_space_group_symop_operation_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_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
C1 C -0.0686(7) 0.2778(5) -0.0005(5) 0.0534(15) Uani 1 1 d . U . . .
C2 C -0.1237(7) 0.2822(5) 0.0791(5) 0.0514(15) Uani 1 1 d . U . . .
C3 C -0.2269(7) 0.2045(6) 0.0645(6) 0.0651(19) Uani 1 1 d . U . . .
H3 H -0.2614 0.1487 0.0059 0.078 Uiso 1 1 calc R U . . .
C4 C -0.2806(8) 0.2091(7) 0.1380(6) 0.074(2) Uani 1 1 d . U . . .
H4 H -0.3495 0.1566 0.1295 0.088 Uiso 1 1 calc R U . . .
C5 C -0.2279(7) 0.2939(7) 0.2228(5) 0.0684(19) Uani 1 1 d . U . . .
C6 C -0.1253(8) 0.3706(6) 0.2386(6) 0.068(2) Uani 1 1 d . U . . .
H6 H -0.0905 0.4260 0.2978 0.081 Uiso 1 1 calc R U . . .
C7 C -0.0730(7) 0.3661(5) 0.1669(5) 0.0556(16) Uani 1 1 d . U . . .
H7 H -0.0036 0.4191 0.1768 0.067 Uiso 1 1 calc R U . . .
C8 C -0.0403(9) 0.3492(6) 0.7205(6) 0.0643(17) Uani 1 1 d . U . . .
C9 C -0.0994(7) 0.3420(5) 0.6084(5) 0.0541(15) Uani 1 1 d . U . . .
C10 C -0.0474(8) 0.2992(6) 0.5426(5) 0.0626(18) Uani 1 1 d . U . . .
H10 H 0.0285 0.2794 0.5706 0.075 Uiso 1 1 calc R U . . .
C11 C -0.1101(7) 0.2865(7) 0.4351(5) 0.069(2) Uani 1 1 d . U . . .
H11 H -0.0761 0.2588 0.3906 0.082 Uiso 1 1 calc R U . . .
C12 C -0.2212(8) 0.3148(7) 0.3959(6) 0.0683(19) Uani 1 1 d . U . . .
C13 C -0.2724(8) 0.3570(7) 0.4601(6) 0.076(2) Uani 1 1 d . U . . .
H13 H -0.3480 0.3771 0.4316 0.091 Uiso 1 1 calc R U . . .
C14 C -0.2126(9) 0.3695(7) 0.5653(6) 0.072(2) Uani 1 1 d . U . . .
H14 H -0.2486 0.3968 0.6084 0.086 Uiso 1 1 calc R U . . .
C15 C 0.3137(7) 0.5132(5) -0.0607(6) 0.0577(17) Uani 1 1 d . U . . .
H15 H 0.3058 0.4702 -0.1219 0.069 Uiso 1 1 calc R U . . .
C16 C 0.4111(8) 0.6020(6) -0.0162(6) 0.0652(19) Uani 1 1 d . U . . .
H16 H 0.4684 0.6187 -0.0461 0.078 Uiso 1 1 calc R U . . .
C17 C 0.4228(8) 0.6672(6) 0.0751(6) 0.065(2) Uani 1 1 d . U . . .
H17 H 0.4874 0.7288 0.1071 0.078 Uiso 1 1 calc R U . . .
C18 C 0.3363(7) 0.6380(5) 0.1167(5) 0.0523(15) Uani 1 1 d . U . . .
C19 C 0.2410(7) 0.5472(5) 0.0660(5) 0.0492(15) Uani 1 1 d . U . . .
H19 H 0.1819 0.5286 0.0938 0.059 Uiso 1 1 calc R U . . .
C20 C 0.4447(9) 0.7644(6) 0.2878(6) 0.070(2) Uani 1 1 d . U . . .
C21 C 0.4156(10) 0.8209(6) 0.3739(7) 0.078(2) Uani 1 1 d . U . . .
C22 C 0.2968(10) 0.8449(6) 0.3538(7) 0.087(2) Uani 1 1 d . U . . .
H22 H 0.2345 0.8297 0.2843 0.105 Uiso 1 1 calc R U . . .
C23 C 0.2685(9) 0.8902(6) 0.4333(7) 0.078(2) Uani 1 1 d . U . . .
H23 H 0.1883 0.9046 0.4189 0.093 Uiso 1 1 calc R U . . .
C24 C 0.3642(8) 0.9132(6) 0.5346(7) 0.0684(18) Uani 1 1 d . U . . .
C25 C 0.3369(10) 0.9612(6) 0.6249(7) 0.074(2) Uani 1 1 d . U . . .
H25 H 0.2557 0.9732 0.6123 0.088 Uiso 1 1 calc R U . . .
C26 C 0.4309(9) 0.9854(6) 0.7213(7) 0.0713(19) Uani 1 1 d . U . . .
C27 C 0.5544(11) 0.9675(7) 0.7393(8) 0.091(3) Uani 1 1 d . U . . .
H27 H 0.6198 0.9872 0.8083 0.109 Uiso 1 1 calc R U . . .
C28 C 0.5825(10) 0.9231(8) 0.6609(7) 0.101(3) Uani 1 1 d . U . . .
H28 H 0.6635 0.9102 0.6752 0.122 Uiso 1 1 calc R U . . .
C29 C 0.4863(8) 0.8984(6) 0.5607(7) 0.072(2) Uani 1 1 d . U . . .
C30 C 0.5139(10) 0.8487(7) 0.4734(7) 0.090(3) Uani 1 1 d . U . . .
H30 H 0.5955 0.8372 0.4865 0.108 Uiso 1 1 calc R U . . .
C31 C 0.4169(8) 1.0316(5) 0.8159(6) 0.0615(17) Uani 1 1 d . U . . .
C32 C 0.2235(7) 1.1952(5) 0.8666(5) 0.0500(15) Uani 1 1 d . U . . .
H32 H 0.1899 1.2018 0.7991 0.060 Uiso 1 1 calc R U . . .
C33 C 0.2959(7) 1.1266(5) 0.8868(5) 0.0508(15) Uani 1 1 d . U . . .
C34 C 0.3444(8) 1.1186(6) 0.9886(6) 0.0652(18) Uani 1 1 d . U . . .
H34 H 0.3904 1.0729 1.0057 0.078 Uiso 1 1 calc R U . . .
C35 C 0.3232(9) 1.1787(6) 1.0620(6) 0.074(2) Uani 1 1 d . U . . .
H35 H 0.3579 1.1759 1.1309 0.089 Uiso 1 1 calc R U . . .
C36 C 0.2523(8) 1.2426(6) 1.0366(6) 0.0678(19) Uani 1 1 d . U . . .
H36 H 0.2390 1.2823 1.0889 0.081 Uiso 1 1 calc R U . . .
N1 N 0.2289(5) 0.4846(4) -0.0211(4) 0.0488(12) Uani 1 1 d . U . . .
N2 N 0.3394(6) 0.6985(4) 0.2091(5) 0.0644(16) Uani 1 1 d . U . . .
H2 H 0.2654 0.6912 0.2138 0.077 Uiso 1 1 calc R U . . .
N3 N 0.3152(7) 1.0737(4) 0.8039(5) 0.0630(15) Uani 1 1 d . U . . .
H3A H 0.2594 1.0670 0.7408 0.076 Uiso 1 1 calc R U . . .
N4 N 0.2009(6) 1.2513(4) 0.9405(4) 0.0544(13) Uani 1 1 d . U . . .
O1 O 0.0170(5) 0.3565(4) 0.0133(4) 0.0642(13) Uani 1 1 d . U . . .
O2 O -0.1045(6) 0.2027(4) -0.0732(5) 0.0893(19) Uani 1 1 d . U . . .
O3 O -0.2941(5) 0.3003(6) 0.2899(4) 0.093(2) Uani 1 1 d . U . . .
O4 O -0.0917(6) 0.3771(4) 0.7788(4) 0.0759(16) Uani 1 1 d . U . . .
O5 O 0.0639(7) 0.3225(4) 0.7571(4) 0.0820(16) Uani 1 1 d . U . . .
O6 O 0.5570(6) 0.7777(4) 0.2902(4) 0.0866(18) Uani 1 1 d . U . . .
O7 O 0.4951(6) 1.0335(5) 0.9013(5) 0.0808(16) Uani 1 1 d . U . . .
Zn1 Zn 0.08619(8) 0.34804(6) -0.09105(6) 0.0523(3) Uani 1 1 d . U . . .
C37 C 0.9548(19) 0.9742(15) 0.8535(14) 0.202(7) Uani 1 1 d . U . . .
H37A H 1.0279 0.9648 0.9086 0.304 Uiso 1 1 calc R U . . .
H37B H 0.8765 0.9575 0.8647 0.304 Uiso 1 1 calc R U . . .
H37C H 0.9755 1.0424 0.8542 0.304 Uiso 1 1 calc R U . . .
C38 C 0.881(2) 0.8041(15) 0.7336(13) 0.199(7) Uani 1 1 d . U . . .
H38A H 0.9364 0.7834 0.7900 0.299 Uiso 1 1 calc R U . . .
H38B H 0.8827 0.7713 0.6691 0.299 Uiso 1 1 calc R U . . .
H38C H 0.7918 0.7869 0.7261 0.299 Uiso 1 1 calc R U . . .
C39 C 0.9496(17) 0.9535(19) 0.6904(15) 0.187(6) Uani 1 1 d . U . . .
H39 H 0.9795 1.0224 0.7076 0.225 Uiso 1 1 calc R U . . .
N5 N 0.9325(10) 0.9136(12) 0.7576(10) 0.136(4) Uani 1 1 d . U . . .
O8 O 0.9265(14) 0.9005(15) 0.6016(10) 0.233(6) Uani 1 1 d . U . . .
O9A O -0.4262(16) 0.5483(11) 0.3656(12) 0.170(7) Uiso 0.73(2) 1 d . U P A 1
O10 O 0.1496(12) 1.1167(9) 0.6104(7) 0.177(5) Uani 1 1 d . . . . .
O9B O -0.339(4) 0.561(3) 0.311(3) 0.148(16) Uiso 0.27(2) 1 d . U P 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_1
_geom_angle_site_symmetry_3
O2 C1 O1 122.8(6) . .
O2 C1 C2 121.3(7) . .
O1 C1 C2 115.9(6) . .
C3 C2 C7 119.6(6) . .
C3 C2 C1 120.0(6) . .
C7 C2 C1 120.4(6) . .
C2 C3 C4 120.3(7) . .
C2 C3 H3 119.9 . .
C4 C3 H3 119.9 . .
C5 C4 C3 118.0(7) . .
C5 C4 H4 121.0 . .
C3 C4 H4 121.0 . .
C6 C5 C4 122.4(7) . .
C6 C5 O3 121.1(7) . .
C4 C5 O3 116.3(7) . .
C5 C6 C7 119.6(7) . .
C5 C6 H6 120.2 . .
C7 C6 H6 120.2 . .
C6 C7 C2 120.1(7) . .
C6 C7 H7 119.9 . .
C2 C7 H7 119.9 . .
O4 C8 O5 119.8(7) . .
O4 C8 C9 121.9(8) . .
O5 C8 C9 118.3(7) . .
O4 C8 Zn1 66.8(4) . 1_556
O5 C8 Zn1 53.0(4) . 1_556
C9 C8 Zn1 171.2(6) . 1_556
C14 C9 C10 119.4(6) . .
C14 C9 C8 120.3(6) . .
C10 C9 C8 120.1(7) . .
C11 C10 C9 119.5(7) . .
C11 C10 H10 120.3 . .
C9 C10 H10 120.3 . .
C12 C11 C10 119.3(7) . .
C12 C11 H11 120.4 . .
C10 C11 H11 120.4 . .
C11 C12 C13 121.5(7) . .
C11 C12 O3 123.4(7) . .
C13 C12 O3 115.0(7) . .
C14 C13 C12 119.9(7) . .
C14 C13 H13 120.0 . .
C12 C13 H13 120.0 . .
C13 C14 C9 120.4(7) . .
C13 C14 H14 119.8 . .
C9 C14 H14 119.8 . .
N1 C15 C16 123.5(6) . .
N1 C15 H15 118.2 . .
C16 C15 H15 118.2 . .
C15 C16 C17 118.5(6) . .
C15 C16 H16 120.8 . .
C17 C16 H16 120.8 . .
C18 C17 C16 118.3(7) . .
C18 C17 H17 120.8 . .
C16 C17 H17 120.8 . .
C19 C18 C17 119.0(6) . .
C19 C18 N2 118.1(6) . .
C17 C18 N2 122.9(6) . .
N1 C19 C18 123.2(6) . .
N1 C19 H19 118.4 . .
C18 C19 H19 118.4 . .
O6 C20 N2 121.9(7) . .
O6 C20 C21 124.3(7) . .
N2 C20 C21 113.8(7) . .
C30 C21 C22 120.9(8) . .
C30 C21 C20 115.8(9) . .
C22 C21 C20 123.3(8) . .
C23 C22 C21 122.4(9) . .
C23 C22 H22 118.8 . .
C21 C22 H22 118.8 . .
C24 C23 C22 116.9(8) . .
C24 C23 H23 121.6 . .
C22 C23 H23 121.6 . .
C29 C24 C23 124.4(8) . .
C29 C24 C25 116.7(8) . .
C23 C24 C25 118.9(8) . .
C26 C25 C24 118.2(8) . .
C26 C25 H25 120.9 . .
C24 C25 H25 120.9 . .
C25 C26 C27 120.4(8) . .
C25 C26 C31 123.7(8) . .
C27 C26 C31 115.9(8) . .
C28 C27 C26 123.4(10) . .
C28 C27 H27 118.3 . .
C26 C27 H27 118.3 . .
C27 C28 C29 116.7(9) . .
C27 C28 H28 121.6 . .
C29 C28 H28 121.6 . .
C28 C29 C24 124.5(8) . .
C28 C29 C30 117.9(8) . .
C24 C29 C30 117.6(8) . .
C21 C30 C29 117.5(9) . .
C21 C30 H30 121.2 . .
C29 C30 H30 121.2 . .
O7 C31 N3 121.7(6) . .
O7 C31 C26 119.8(7) . .
N3 C31 C26 118.5(7) . .
N4 C32 C33 122.7(6) . .
N4 C32 H32 118.7 . .
C33 C32 H32 118.7 . .
C34 C33 N3 125.6(6) . .
C34 C33 C32 117.0(6) . .
N3 C33 C32 117.4(6) . .
C35 C34 C33 118.7(7) . .
C35 C34 H34 120.6 . .
C33 C34 H34 120.6 . .
C36 C35 C34 120.8(7) . .
C36 C35 H35 119.6 . .
C34 C35 H35 119.6 . .
N4 C36 C35 123.0(7) . .
N4 C36 H36 118.5 . .
C35 C36 H36 118.5 . .
C19 N1 C15 117.5(6) . .
C19 N1 Zn1 121.0(4) . .
C15 N1 Zn1 121.4(4) . .
C20 N2 C18 126.0(6) . .
C20 N2 H2 117.0 . .
C18 N2 H2 117.0 . .
C31 N3 C33 124.8(6) . .
C31 N3 H3A 117.6 . .
C33 N3 H3A 117.6 . .
C36 N4 C32 117.7(6) . .
C36 N4 Zn1 119.6(4) . 1_566
C32 N4 Zn1 122.7(5) . 1_566
C1 O1 Zn1 114.8(4) . .
C12 O3 C5 118.6(5) . .
C8 O4 Zn1 84.2(5) . 1_556
C8 O5 Zn1 97.4(5) . 1_556
O1 Zn1 O5 152.6(3) . 1_554
O1 Zn1 N1 97.5(2) . .
O5 Zn1 N1 100.1(2) 1_554 .
O1 Zn1 N4 103.8(2) . 1_544
O5 Zn1 N4 93.1(2) 1_554 1_544
N1 Zn1 N4 101.8(2) . 1_544
O1 Zn1 O4 96.8(2) . 1_554
O5 Zn1 O4 58.6(2) 1_554 1_554
N1 Zn1 O4 103.6(2) . 1_554
N4 Zn1 O4 144.67(19) 1_544 1_554
O1 Zn1 C8 125.0(3) . 1_554
O5 Zn1 C8 29.6(2) 1_554 1_554
N1 Zn1 C8 103.3(2) . 1_554
N4 Zn1 C8 120.4(2) 1_544 1_554
O4 Zn1 C8 29.0(2) 1_554 1_554
N5 C37 H37A 109.5 . .
N5 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
N5 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
N5 C38 H38A 109.5 . .
N5 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
N5 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
O8 C39 N5 120(2) . .
O8 C39 H39 119.8 . .
N5 C39 H39 119.8 . .
C39 N5 C37 119(2) . .
C39 N5 C38 122.2(18) . .
C37 N5 C38 118.7(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.216(8) .
C1 O1 1.268(8) .
C1 C2 1.498(9) .
C2 C3 1.374(10) .
C2 C7 1.396(9) .
C3 C4 1.406(10) .
C3 H3 0.9300 .
C4 C5 1.378(11) .
C4 H4 0.9300 .
C5 C6 1.354(11) .
C5 O3 1.434(8) .
C6 C7 1.372(9) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 O4 1.239(9) .
C8 O5 1.269(10) .
C8 C9 1.465(10) .
C8 Zn1 2.545(8) 1_556
C9 C14 1.374(10) .
C9 C10 1.401(9) .
C10 C11 1.389(10) .
C10 H10 0.9300 .
C11 C12 1.353(11) .
C11 H11 0.9300 .
C12 C13 1.373(10) .
C12 O3 1.380(9) .
C13 C14 1.359(10) .
C13 H13 0.9300 .
C14 H14 0.9300 .
C15 N1 1.338(8) .
C15 C16 1.361(10) .
C15 H15 0.9300 .
C16 C17 1.396(9) .
C16 H16 0.9300 .
C17 C18 1.378(9) .
C17 H17 0.9300 .
C18 C19 1.373(9) .
C18 N2 1.419(8) .
C19 N1 1.330(7) .
C19 H19 0.9300 .
C20 O6 1.244(10) .
C20 N2 1.310(9) .
C20 C21 1.522(10) .
C21 C30 1.356(13) .
C21 C22 1.399(13) .
C22 C23 1.378(11) .
C22 H22 0.9300 .
C23 C24 1.371(12) .
C23 H23 0.9300 .
C24 C29 1.366(12) .
C24 C25 1.514(10) .
C25 C26 1.313(12) .
C25 H25 0.9300 .
C26 C27 1.415(12) .
C26 C31 1.471(10) .
C27 C28 1.358(11) .
C27 H27 0.9300 .
C28 C29 1.360(12) .
C28 H28 0.9300 .
C29 C30 1.489(11) .
C30 H30 0.9300 .
C31 O7 1.204(9) .
C31 N3 1.377(9) .
C32 N4 1.340(7) .
C32 C33 1.407(9) .
C32 H32 0.9300 .
C33 C34 1.392(10) .
C33 N3 1.396(8) .
C34 C35 1.352(10) .
C34 H34 0.9300 .
C35 C36 1.350(11) .
C35 H35 0.9300 .
C36 N4 1.323(9) .
C36 H36 0.9300 .
N1 Zn1 2.059(6) .
N2 H2 0.8600 .
N3 H3A 0.8600 .
N4 Zn1 2.082(6) 1_566
O1 Zn1 1.939(4) .
O4 Zn1 2.352(6) 1_556
O5 Zn1 2.049(5) 1_556
Zn1 O5 2.049(5) 1_554
Zn1 N4 2.082(6) 1_544
Zn1 O4 2.352(6) 1_554
Zn1 C8 2.545(8) 1_554
C37 N5 1.376(17) .
C37 H37A 0.9600 .
C37 H37B 0.9600 .
C37 H37C 0.9600 .
C38 N5 1.49(2) .
C38 H38A 0.9600 .
C38 H38B 0.9600 .
C38 H38C 0.9600 .
C39 O8 1.25(2) .
C39 N5 1.27(2) .
C39 H39 0.9300 .
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
C17 H17 O6 0.93 2.35 2.816(9) 110.7 .
C19 H19 O1 0.93 2.53 3.098(8) 119.9 .
C32 H32 O5 0.93 2.48 3.062(9) 120.9 1_565
C32 H32 O10 0.93 2.57 3.343(11) 141.3 .
C34 H34 O7 0.93 2.30 2.803(9) 113.5 .
C34 H34 O7 0.93 2.46 3.366(10) 163.3 2_677
N2 H2 O4 0.86 2.09 2.908(8) 159.7 2_566
N3 H3A O10 0.86 2.16 2.970(12) 156.0 .
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_4
O2 C1 C2 C3 -7.0(11) .
O1 C1 C2 C3 173.1(7) .
O2 C1 C2 C7 174.5(8) .
O1 C1 C2 C7 -5.4(10) .
C7 C2 C3 C4 -0.4(12) .
C1 C2 C3 C4 -178.9(7) .
C2 C3 C4 C5 1.0(12) .
C3 C4 C5 C6 -1.7(13) .
C3 C4 C5 O3 173.7(7) .
C4 C5 C6 C7 1.8(13) .
O3 C5 C6 C7 -173.4(7) .
C5 C6 C7 C2 -1.1(12) .
C3 C2 C7 C6 0.5(11) .
C1 C2 C7 C6 178.9(7) .
O4 C8 C9 C14 2.0(12) .
O5 C8 C9 C14 179.6(7) .
O4 C8 C9 C10 -172.4(7) .
O5 C8 C9 C10 5.1(11) .
C14 C9 C10 C11 0.9(12) .
C8 C9 C10 C11 175.5(7) .
C9 C10 C11 C12 -0.7(12) .
C10 C11 C12 C13 0.9(14) .
C10 C11 C12 O3 -176.4(8) .
C11 C12 C13 C14 -1.2(14) .
O3 C12 C13 C14 176.3(8) .
C12 C13 C14 C9 1.4(14) .
C10 C9 C14 C13 -1.2(12) .
C8 C9 C14 C13 -175.8(8) .
N1 C15 C16 C17 -0.5(13) .
C15 C16 C17 C18 0.9(12) .
C16 C17 C18 C19 -1.2(12) .
C16 C17 C18 N2 -179.9(8) .
C17 C18 C19 N1 1.2(11) .
N2 C18 C19 N1 180.0(6) .
O6 C20 C21 C30 -32.2(13) .
N2 C20 C21 C30 147.6(9) .
O6 C20 C21 C22 147.0(10) .
N2 C20 C21 C22 -33.3(12) .
C30 C21 C22 C23 -5.3(15) .
C20 C21 C22 C23 175.6(8) .
C21 C22 C23 C24 1.3(14) .
C22 C23 C24 C29 3.3(14) .
C22 C23 C24 C25 -178.8(8) .
C29 C24 C25 C26 0.1(12) .
C23 C24 C25 C26 -178.1(8) .
C24 C25 C26 C27 0.6(13) .
C24 C25 C26 C31 -179.5(7) .
C25 C26 C27 C28 -1.8(15) .
C31 C26 C27 C28 178.3(9) .
C26 C27 C28 C29 2.2(17) .
C27 C28 C29 C24 -1.6(17) .
C27 C28 C29 C30 -179.4(9) .
C23 C24 C29 C28 178.5(10) .
C25 C24 C29 C28 0.5(14) .
C23 C24 C29 C30 -3.7(13) .
C25 C24 C29 C30 178.3(7) .
C22 C21 C30 C29 4.7(14) .
C20 C21 C30 C29 -176.2(7) .
C28 C29 C30 C21 177.5(10) .
C24 C29 C30 C21 -0.4(13) .
C25 C26 C31 O7 165.1(8) .
C27 C26 C31 O7 -14.9(11) .
C25 C26 C31 N3 -16.2(12) .
C27 C26 C31 N3 163.7(8) .
N4 C32 C33 C34 0.1(10) .
N4 C32 C33 N3 -178.8(6) .
N3 C33 C34 C35 176.6(7) .
C32 C33 C34 C35 -2.1(11) .
C33 C34 C35 C36 2.4(13) .
C34 C35 C36 N4 -0.6(14) .
C18 C19 N1 C15 -0.8(10) .
C18 C19 N1 Zn1 178.5(5) .
C16 C15 N1 C19 0.5(11) .
C16 C15 N1 Zn1 -178.8(6) .
O6 C20 N2 C18 -2.7(14) .
C21 C20 N2 C18 177.6(7) .
C19 C18 N2 C20 151.9(8) .
C17 C18 N2 C20 -29.4(12) .
O7 C31 N3 C33 3.7(12) .
C26 C31 N3 C33 -174.9(7) .
C34 C33 N3 C31 -22.4(11) .
C32 C33 N3 C31 156.4(7) .
C35 C36 N4 C32 -1.4(12) .
C35 C36 N4 Zn1 177.3(7) 1_566
C33 C32 N4 C36 1.6(10) .
C33 C32 N4 Zn1 -177.1(5) 1_566
O2 C1 O1 Zn1 0.1(10) .
C2 C1 O1 Zn1 -180.0(5) .
C11 C12 O3 C5 -26.2(13) .
C13 C12 O3 C5 156.3(8) .
C6 C5 O3 C12 -60.6(11) .
C4 C5 O3 C12 123.9(9) .
O5 C8 O4 Zn1 1.0(7) 1_556
C9 C8 O4 Zn1 178.5(7) 1_556
O4 C8 O5 Zn1 -1.1(8) 1_556
C9 C8 O5 Zn1 -178.7(6) 1_556
O8 C39 N5 C37 -177.9(16) .
O8 C39 N5 C38 -2(3) .
