#------------------------------------------------------------------------------
#$Date: 2016-10-27 15:26:09 +0300 (Thu, 27 Oct 2016) $
#$Revision: 187625 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/20/05/7200532.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_7200532
loop_
_publ_author_name
'Karmakar, Anirban'
'Baruah, Jubaraj B.'
'Boomi Shankar, R.'
_publ_section_title
;
 Zinc(II) and cobalt(II) complexes of
 (3-carboxymethoxy-naphthalen-2-yloxy)-acetic acid: a structural study
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              832
_journal_paper_doi               10.1039/b817416d
_journal_volume                  11
_journal_year                    2009
_chemical_formula_sum            'C34 H38 N4 O12 Zn'
_chemical_formula_weight         760.05
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.683(1)
_cell_angle_beta                 106.283(1)
_cell_angle_gamma                101.937(1)
_cell_formula_units_Z            2
_cell_length_a                   10.8004(1)
_cell_length_b                   11.7121(2)
_cell_length_c                   15.6378(2)
_cell_measurement_reflns_used    5454
_cell_measurement_temperature    296(2)
_cell_volume                     1774.72(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0341
_diffrn_reflns_av_sigmaI/netI    0.0428
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            26316
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    0.760
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.285
_refine_diff_density_min         -0.525
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     476
_refine_ls_number_reflns         8670
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0919
_refine_ls_R_factor_gt           0.0570
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1124P)²+0.1615P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1659
_refine_ls_wR_factor_ref         0.1915
_reflns_number_gt                5599
_reflns_number_total             8670
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b817416d.txt
_cod_data_source_block           zndicarbipy_0m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1774.72(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7200532
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Zn1 Zn 0.22317(3) 0.47607(3) 0.25687(2) 0.05043(16) Uani 1 1 d . . . 0
C1 C 0.0617(3) 0.5185(3) 0.3441(2) 0.0597(9) Uani 1 1 d . . . 0
C2 C -0.0298(3) 0.5495(4) 0.3974(2) 0.0584(9) Uani 1 1 d . . . 0
H2A H -0.0775 0.4756 0.4062 0.070 Uiso 1 1 calc R . . 0
H2B H 0.0246 0.6055 0.4586 0.070 Uiso 1 1 calc R . . 0
C3 C -0.2322(3) 0.5266(3) 0.2750(2) 0.0458(7) Uani 1 1 d . . . 0
C4 C -0.2640(3) 0.4042(3) 0.2458(2) 0.0504(7) Uani 1 1 d . . . 0
H4 H -0.2081 0.3643 0.2765 0.060 Uiso 1 1 calc R . . 0
C5 C -0.3825(3) 0.3344(3) 0.1681(2) 0.0506(7) Uani 1 1 d . . . 0
C6 C -0.4216(4) 0.2059(3) 0.1384(3) 0.0647(9) Uani 1 1 d . . . 0
H6 H -0.3672 0.1640 0.1678 0.078 Uiso 1 1 calc R . . 0
C7 C -0.5391(5) 0.1423(4) 0.0667(3) 0.0755(11) Uani 1 1 d . . . 0
H7 H -0.5658 0.0574 0.0488 0.091 Uiso 1 1 calc R . . 0
C8 C -0.6188(4) 0.2046(4) 0.0204(3) 0.0726(11) Uani 1 1 d . . . 0
H8 H -0.6979 0.1604 -0.0290 0.087 Uiso 1 1 calc R . . 0
C9 C -0.5836(3) 0.3280(3) 0.0458(3) 0.0586(8) Uani 1 1 d . . . 0
H9 H -0.6378 0.3677 0.0135 0.070 Uiso 1 1 calc R . . 0
C10 C -0.4648(3) 0.3969(3) 0.1214(2) 0.0476(7) Uani 1 1 d . . . 0
C11 C -0.4261(3) 0.5268(3) 0.1523(2) 0.0468(7) Uani 1 1 d . . . 0
H11 H -0.4792 0.5684 0.1211 0.056 Uiso 1 1 calc R . . 0
C12 C -0.3135(3) 0.5911(3) 0.2262(2) 0.0444(7) Uani 1 1 d . . . 0
C13 C -0.3431(4) 0.7866(3) 0.2235(3) 0.0571(8) Uani 1 1 d . . . 0
H13A H -0.4204 0.7802 0.2440 0.068 Uiso 1 1 calc R . . 0
H13B H -0.3756 0.7569 0.1559 0.068 Uiso 1 1 calc R . . 0
C14 C -0.2591(4) 0.9185(3) 0.2556(3) 0.0629(9) Uani 1 1 d . . . 0
C15 C 0.3674(4) 0.7528(3) 0.3541(3) 0.0636(9) Uani 1 1 d . . . 0
H15 H 0.2856 0.7640 0.3236 0.076 Uiso 1 1 calc R . . 0
C16 C 0.4735(4) 0.8540(4) 0.4075(3) 0.0719(11) Uani 1 1 d . . . 0
H16 H 0.4638 0.9322 0.4135 0.086 Uiso 1 1 calc R . . 0
C17 C 0.5946(4) 0.8368(4) 0.4519(3) 0.0779(12) Uani 1 1 d . . . 0
H17 H 0.6684 0.9038 0.4880 0.093 Uiso 1 1 calc R . . 0
C18 C 0.6061(4) 0.7205(4) 0.4429(3) 0.0698(10) Uani 1 1 d . . . 0
H18 H 0.6872 0.7080 0.4731 0.084 Uiso 1 1 calc R . . 0
C19 C 0.4951(3) 0.6222(3) 0.3881(2) 0.0505(7) Uani 1 1 d . . . 0
C20 C 0.4967(3) 0.4926(3) 0.3750(2) 0.0475(7) Uani 1 1 d . . . 0
C21 C 0.6030(3) 0.4596(4) 0.4262(2) 0.0593(9) Uani 1 1 d . . . 0
H21 H 0.6776 0.5190 0.4713 0.071 Uiso 1 1 calc R . . 0
C22 C 0.5970(4) 0.3382(4) 0.4097(3) 0.0707(11) Uani 1 1 d . . . 0
H22 H 0.6676 0.3146 0.4437 0.085 Uiso 1 1 calc R . . 0
C23 C 0.4853(4) 0.2514(4) 0.3423(3) 0.0722(10) Uani 1 1 d . . . 0
H23 H 0.4796 0.1687 0.3295 0.087 Uiso 1 1 calc R . . 0
C24 C 0.3835(4) 0.2901(3) 0.2948(3) 0.0633(9) Uani 1 1 d . . . 0
H24 H 0.3083 0.2317 0.2494 0.076 Uiso 1 1 calc R . . 0
C25 C 0.2673(3) 0.6090(3) 0.1120(2) 0.0522(7) Uani 1 1 d . . . 0
H25 H 0.3219 0.6743 0.1639 0.063 Uiso 1 1 calc R . . 0
C26 C 0.2518(3) 0.6233(3) 0.0258(3) 0.0591(9) Uani 1 1 d . . . 0
H26 H 0.2955 0.6964 0.0193 0.071 Uiso 1 1 calc R . . 0
C27 C 0.1703(4) 0.5274(4) -0.0512(2) 0.0619(9) Uani 1 1 d . . . 0
H27 H 0.1580 0.5345 -0.1109 0.074 Uiso 1 1 calc R . . 0
C28 C 0.1069(3) 0.4203(3) -0.0385(2) 0.0559(8) Uani 1 1 d . . . 0
H28 H 0.0510 0.3545 -0.0896 0.067 Uiso 1 1 calc R . . 0
C29 C 0.1277(3) 0.4122(3) 0.0515(2) 0.0461(7) Uani 1 1 d . . . 0
C30 C 0.0587(3) 0.3016(3) 0.0712(2) 0.0500(7) Uani 1 1 d . . . 0
C31 C -0.0316(4) 0.1990(3) 0.0012(3) 0.0709(11) Uani 1 1 d . . . 0
H31 H -0.0472 0.1940 -0.0613 0.085 Uiso 1 1 calc R . . 0
C32 C -0.0975(5) 0.1051(4) 0.0260(4) 0.0925(15) Uani 1 1 d . . . 0
H32 H -0.1589 0.0357 -0.0194 0.111 Uiso 1 1 calc R . . 0
C33 C -0.0709(5) 0.1156(4) 0.1192(4) 0.0997(16) Uani 1 1 d . . . 0
H33 H -0.1145 0.0530 0.1373 0.120 Uiso 1 1 calc R . . 0
C34 C 0.0199(4) 0.2183(4) 0.1850(3) 0.0807(12) Uani 1 1 d . . . 0
H34 H 0.0376 0.2239 0.2478 0.097 Uiso 1 1 calc R . . 0
N1 N 0.3767(3) 0.6388(3) 0.34390(18) 0.0524(6) Uani 1 1 d . . . 0
N2 N 0.3862(3) 0.4085(3) 0.31032(18) 0.0514(6) Uani 1 1 d . . . 0
N3 N 0.2074(2) 0.5050(2) 0.12592(17) 0.0450(6) Uani 1 1 d . . . 0
N4 N 0.0842(3) 0.3112(3) 0.1617(2) 0.0564(7) Uani 1 1 d . . . 0
O1 O 0.0645(2) 0.5603(3) 0.27703(17) 0.0653(6) Uani 1 1 d . . . 0
O2 O 0.1350(3) 0.4554(3) 0.37058(19) 0.0766(8) Uani 1 1 d . . . 0
O3 O -0.1253(2) 0.6033(2) 0.35143(15) 0.0565(6) Uani 1 1 d . . . 0
O4 O -0.2639(2) 0.7147(2) 0.26092(16) 0.0552(6) Uani 1 1 d . . . 0
O5 O -0.1350(3) 0.9397(3) 0.2816(3) 0.0956(11) Uani 1 1 d . . . 0
O6 O -0.3202(3) 0.9959(2) 0.2517(2) 0.0927(10) Uani 1 1 d . . . 0
O7 O 0.0255(4) 0.7836(4) 0.2441(3) 0.0840(9) Uani 1 1 d . . . 0
O8 O 0.2314(4) 0.9915(4) 0.2808(4) 0.1425(17) Uani 1 1 d . . . 2
O9 O 0.3909(5) 0.9064(4) 0.1730(3) 0.1026(12) Uani 1 1 d . . . 0
O10 O 0.0928(3) 0.1275(3) 0.3738(3) 0.1090(12) Uani 1 1 d . . . 2
O11 O 0.0499(6) 0.1382(4) 0.5438(3) 0.1508(18) Uani 1 1 d . . . 2
O12 O 0.8424(6) 0.2171(5) 0.3862(5) 0.221(4) Uani 1 1 d . . . 2
H7A H -0.021(6) 0.816(5) 0.255(4) 0.09(2) Uiso 1 1 d . . . 0
H9A H 0.462(6) 0.948(5) 0.192(4) 0.11(2) Uiso 1 1 d . . . 0
H7B H 0.039(6) 0.771(6) 0.300(5) 0.13(2) Uiso 1 1 d . . . 0
H9B H 0.356(7) 0.980(6) 0.197(5) 0.16(3) Uiso 1 1 d . . . 0
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'
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'
H H 0.0000 0.0000 '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
_geom_angle_publ_flag
N2 Zn1 N3 113.74(10) . . ?
N2 Zn1 N4 99.23(11) . . ?
N3 Zn1 N4 77.17(10) . . ?
N2 Zn1 N1 77.79(10) . . ?
N3 Zn1 N1 98.94(10) . . ?
N4 Zn1 N1 173.80(11) . . ?
N2 Zn1 O1 150.32(10) . . ?
N3 Zn1 O1 95.08(9) . . ?
N4 Zn1 O1 93.75(11) . . ?
N1 Zn1 O1 91.39(10) . . ?
N2 Zn1 O2 94.38(10) . . ?
N3 Zn1 O2 151.03(9) . . ?
N4 Zn1 O2 92.13(11) . . ?
N1 Zn1 O2 93.51(10) . . ?
O1 Zn1 O2 58.37(9) . . ?
N2 Zn1 C1 122.53(11) . . ?
N3 Zn1 C1 123.73(11) . . ?
N4 Zn1 C1 93.45(11) . . ?
N1 Zn1 C1 92.73(11) . . ?
O1 Zn1 C1 29.41(10) . . ?
O2 Zn1 C1 28.96(10) . . ?
O2 C1 O1 122.3(4) . . ?
O2 C1 C2 118.2(3) . . ?
O1 C1 C2 119.4(3) . . ?
O2 C1 Zn1 62.7(2) . . ?
O1 C1 Zn1 59.66(19) . . ?
C2 C1 Zn1 177.4(3) . . ?
O3 C2 C1 113.0(3) . . ?
O3 C2 H2A 109.0 . . ?
C1 C2 H2A 109.0 . . ?
O3 C2 H2B 109.0 . . ?
C1 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
C4 C3 O3 126.4(3) . . ?
C4 C3 C12 120.8(3) . . ?
O3 C3 C12 112.9(3) . . ?
C3 C4 C5 120.8(3) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C6 C5 C10 119.1(3) . . ?
C6 C5 C4 122.1(3) . . ?
C10 C5 C4 118.7(3) . . ?
C7 C6 C5 120.4(4) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C6 C7 C8 120.0(4) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C9 C8 C7 121.3(4) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C8 C9 C10 120.3(3) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C9 C10 C5 118.8(3) . . ?
C9 C10 C11 122.1(3) . . ?
C5 C10 C11 119.1(3) . . ?
C12 C11 C10 121.2(3) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C11 C12 O4 126.9(3) . . ?
C11 C12 C3 119.3(3) . . ?
O4 C12 C3 113.7(3) . . ?
O4 C13 C14 109.6(3) . . ?
O4 C13 H13A 109.7 . . ?
C14 C13 H13A 109.7 . . ?
O4 C13 H13B 109.7 . . ?
C14 C13 H13B 109.7 . . ?
H13A C13 H13B 108.2 . . ?
O6 C14 O5 125.4(4) . . ?
O6 C14 C13 116.9(3) . . ?
O5 C14 C13 117.7(3) . . ?
N1 C15 C16 122.9(4) . . ?
N1 C15 H15 118.6 . . ?
C16 C15 H15 118.6 . . ?
C15 C16 C17 118.3(4) . . ?
C15 C16 H16 120.9 . . ?
C17 C16 H16 120.9 . . ?
C18 C17 C16 119.8(4) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C17 C18 C19 119.1(4) . . ?
C17 C18 H18 120.5 . . ?
C19 C18 H18 120.5 . . ?
N1 C19 C18 121.2(3) . . ?
N1 C19 C20 115.7(3) . . ?
C18 C19 C20 123.2(3) . . ?
N2 C20 C21 121.7(3) . . ?
N2 C20 C19 115.5(3) . . ?
C21 C20 C19 122.7(3) . . ?
C22 C21 C20 119.2(3) . . ?
C22 C21 H21 120.4 . . ?
C20 C21 H21 120.4 . . ?
C21 C22 C23 119.5(3) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 H22 120.3 . . ?
C24 C23 C22 118.3(4) . . ?
C24 C23 H23 120.9 . . ?
C22 C23 H23 120.9 . . ?
N2 C24 C23 123.4(4) . . ?
N2 C24 H24 118.3 . . ?
C23 C24 H24 118.3 . . ?
N3 C25 C26 123.4(3) . . ?
N3 C25 H25 118.3 . . ?
C26 C25 H25 118.3 . . ?
C25 C26 C27 118.6(3) . . ?
C25 C26 H26 120.7 . . ?
C27 C26 H26 120.7 . . ?
C26 C27 C28 118.9(3) . . ?
C26 C27 H27 120.5 . . ?
C28 C27 H27 120.5 . . ?
C27 C28 C29 119.3(3) . . ?
C27 C28 H28 120.4 . . ?
C29 C28 H28 120.4 . . ?
N3 C29 C28 121.6(3) . . ?
N3 C29 C30 115.9(3) . . ?
C28 C29 C30 122.5(3) . . ?
N4 C30 C31 122.1(3) . . ?
N4 C30 C29 114.9(3) . . ?
C31 C30 C29 122.9(3) . . ?
C32 C31 C30 118.8(4) . . ?
C32 C31 H31 120.6 . . ?
C30 C31 H31 120.6 . . ?
C31 C32 C33 118.8(4) . . ?
C31 C32 H32 120.6 . . ?
C33 C32 H32 120.6 . . ?
C34 C33 C32 119.9(4) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
N4 C34 C33 121.9(4) . . ?
N4 C34 H34 119.0 . . ?
C33 C34 H34 119.0 . . ?
C15 N1 C19 118.8(3) . . ?
C15 N1 Zn1 126.1(2) . . ?
C19 N1 Zn1 115.0(2) . . ?
C24 N2 C20 117.8(3) . . ?
C24 N2 Zn1 126.3(2) . . ?
C20 N2 Zn1 115.3(2) . . ?
C29 N3 C25 118.2(3) . . ?
C29 N3 Zn1 115.9(2) . . ?
C25 N3 Zn1 125.9(2) . . ?
C30 N4 C34 118.5(3) . . ?
C30 N4 Zn1 116.0(2) . . ?
C34 N4 Zn1 125.5(3) . . ?
C1 O1 Zn1 90.9(2) . . ?
C1 O2 Zn1 88.4(2) . . ?
C3 O3 C2 116.9(3) . . ?
C12 O4 C13 118.1(2) . . ?
H7A O7 H7B 87(5) . . ?
H9A O9 H9B 90(5) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N2 2.114(3) . ?
Zn1 N3 2.114(3) . ?
Zn1 N4 2.117(3) . ?
Zn1 N1 2.127(3) . ?
Zn1 O1 2.208(3) . ?
Zn1 O2 2.274(3) . ?
Zn1 C1 2.558(4) . ?
C1 O2 1.239(4) . ?
C1 O1 1.256(4) . ?
C1 C2 1.510(5) . ?
C2 O3 1.425(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.343(5) . ?
C3 O3 1.377(4) . ?
C3 C12 1.441(4) . ?
C4 C5 1.429(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.407(5) . ?
C5 C10 1.414(4) . ?
C6 C7 1.366(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.393(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.352(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.413(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.423(4) . ?
C11 C12 1.354(4) . ?
C11 H11 0.9300 . ?
C12 O4 1.360(4) . ?
C13 O4 1.421(4) . ?
C13 C14 1.511(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 O6 1.228(5) . ?
C14 O5 1.240(5) . ?
C15 N1 1.337(4) . ?
C15 C16 1.371(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.377(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.374(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.384(5) . ?
C18 H18 0.9300 . ?
C19 N1 1.349(4) . ?
C19 C20 1.491(5) . ?
C20 N2 1.348(4) . ?
C20 C21 1.382(4) . ?
C21 C22 1.373(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.382(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.364(5) . ?
C23 H23 0.9300 . ?
C24 N2 1.346(4) . ?
C24 H24 0.9300 . ?
C25 N3 1.348(4) . ?
C25 C26 1.363(5) . ?
C25 H25 0.9300 . ?
C26 C27 1.374(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.383(5) . ?
C27 H27 0.9300 . ?
C28 C29 1.390(4) . ?
C28 H28 0.9300 . ?
C29 N3 1.331(4) . ?
C29 C30 1.494(4) . ?
C30 N4 1.339(4) . ?
C30 C31 1.390(5) . ?
C31 C32 1.372(6) . ?
C31 H31 0.9300 . ?
C32 C33 1.376(7) . ?
C32 H32 0.9300 . ?
C33 C34 1.368(6) . ?
C33 H33 0.9300 . ?
C34 N4 1.342(5) . ?
C34 H34 0.9300 . ?
O7 H7A 0.73(5) . ?
O7 H7B 0.90(7) . ?
O9 H9A 0.76(6) . ?
O9 H9B 1.05(7) . ?
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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Zn1 C1 O2 -15.1(3) . . . . ?
N3 Zn1 C1 O2 165.03(19) . . . . ?
N4 Zn1 C1 O2 88.2(2) . . . . ?
N1 Zn1 C1 O2 -92.3(2) . . . . ?
O1 Zn1 C1 O2 179.7(3) . . . . ?
N2 Zn1 C1 O1 165.25(18) . . . . ?
N3 Zn1 C1 O1 -14.6(2) . . . . ?
N4 Zn1 C1 O1 -91.5(2) . . . . ?
N1 Zn1 C1 O1 88.0(2) . . . . ?
O2 Zn1 C1 O1 -179.7(3) . . . . ?
O2 C1 C2 O3 -169.7(3) . . . . ?
O1 C1 C2 O3 12.7(5) . . . . ?
O3 C3 C4 C5 176.4(3) . . . . ?
C12 C3 C4 C5 -2.8(5) . . . . ?
C3 C4 C5 C6 -177.1(3) . . . . ?
C3 C4 C5 C10 1.0(5) . . . . ?
C10 C5 C6 C7 -1.4(5) . . . . ?
C4 C5 C6 C7 176.8(3) . . . . ?
C5 C6 C7 C8 2.1(6) . . . . ?
C6 C7 C8 C9 -1.1(7) . . . . ?
C7 C8 C9 C10 -0.8(6) . . . . ?
C8 C9 C10 C5 1.5(5) . . . . ?
C8 C9 C10 C11 -178.0(3) . . . . ?
C6 C5 C10 C9 -0.4(5) . . . . ?
C4 C5 C10 C9 -178.6(3) . . . . ?
C6 C5 C10 C11 179.1(3) . . . . ?
C4 C5 C10 C11 0.9(4) . . . . ?
C9 C10 C11 C12 178.4(3) . . . . ?
C5 C10 C11 C12 -1.0(5) . . . . ?
C10 C11 C12 O4 178.1(3) . . . . ?
C10 C11 C12 C3 -0.7(5) . . . . ?
C4 C3 C12 C11 2.7(5) . . . . ?
O3 C3 C12 C11 -176.7(3) . . . . ?
C4 C3 C12 O4 -176.3(3) . . . . ?
O3 C3 C12 O4 4.4(4) . . . . ?
O4 C13 C14 O6 -160.1(4) . . . . ?
O4 C13 C14 O5 21.6(5) . . . . ?
N1 C15 C16 C17 0.3(6) . . . . ?
C15 C16 C17 C18 -0.7(7) . . . . ?
C16 C17 C18 C19 0.6(7) . . . . ?
C17 C18 C19 N1 -0.1(6) . . . . ?
C17 C18 C19 C20 -179.0(4) . . . . ?
N1 C19 C20 N2 9.2(4) . . . . ?
C18 C19 C20 N2 -171.8(3) . . . . ?
N1 C19 C20 C21 -170.1(3) . . . . ?
C18 C19 C20 C21 8.9(5) . . . . ?
N2 C20 C21 C22 1.1(5) . . . . ?
C19 C20 C21 C22 -179.7(3) . . . . ?
C20 C21 C22 C23 0.2(5) . . . . ?
C21 C22 C23 C24 -0.7(6) . . . . ?
C22 C23 C24 N2 0.0(6) . . . . ?
N3 C25 C26 C27 0.5(5) . . . . ?
C25 C26 C27 C28 0.1(5) . . . . ?
C26 C27 C28 C29 -0.3(5) . . . . ?
C27 C28 C29 N3 -0.1(5) . . . . ?
C27 C28 C29 C30 177.5(3) . . . . ?
N3 C29 C30 N4 1.2(4) . . . . ?
C28 C29 C30 N4 -176.5(3) . . . . ?
N3 C29 C30 C31 177.5(3) . . . . ?
C28 C29 C30 C31 -0.3(5) . . . . ?
N4 C30 C31 C32 0.6(6) . . . . ?
C29 C30 C31 C32 -175.4(4) . . . . ?
C30 C31 C32 C33 -0.5(7) . . . . ?
C31 C32 C33 C34 0.0(8) . . . . ?
C32 C33 C34 N4 0.6(8) . . . . ?
C16 C15 N1 C19 0.2(6) . . . . ?
C16 C15 N1 Zn1 -176.1(3) . . . . ?
C18 C19 N1 C15 -0.3(5) . . . . ?
C20 C19 N1 C15 178.7(3) . . . . ?
C18 C19 N1 Zn1 176.4(3) . . . . ?
C20 C19 N1 Zn1 -4.6(4) . . . . ?
N2 Zn1 N1 C15 176.3(3) . . . . ?
N3 Zn1 N1 C15 63.8(3) . . . . ?
O1 Zn1 N1 C15 -31.5(3) . . . . ?
O2 Zn1 N1 C15 -89.9(3) . . . . ?
C1 Zn1 N1 C15 -60.9(3) . . . . ?
N2 Zn1 N1 C19 -0.1(2) . . . . ?
N3 Zn1 N1 C19 -112.6(2) . . . . ?
O1 Zn1 N1 C19 152.1(2) . . . . ?
O2 Zn1 N1 C19 93.7(2) . . . . ?
C1 Zn1 N1 C19 122.7(2) . . . . ?
C23 C24 N2 C20 1.2(6) . . . . ?
C23 C24 N2 Zn1 -169.6(3) . . . . ?
C21 C20 N2 C24 -1.7(5) . . . . ?
C19 C20 N2 C24 179.0(3) . . . . ?
C21 C20 N2 Zn1 170.1(2) . . . . ?
C19 C20 N2 Zn1 -9.2(3) . . . . ?
N3 Zn1 N2 C24 -89.2(3) . . . . ?
N4 Zn1 N2 C24 -9.3(3) . . . . ?
N1 Zn1 N2 C24 176.3(3) . . . . ?
O1 Zn1 N2 C24 105.5(3) . . . . ?
O2 Zn1 N2 C24 83.6(3) . . . . ?
C1 Zn1 N2 C24 90.9(3) . . . . ?
N3 Zn1 N2 C20 99.7(2) . . . . ?
N4 Zn1 N2 C20 179.7(2) . . . . ?
N1 Zn1 N2 C20 5.2(2) . . . . ?
O1 Zn1 N2 C20 -65.5(3) . . . . ?
O2 Zn1 N2 C20 -87.4(2) . . . . ?
C1 Zn1 N2 C20 -80.2(2) . . . . ?
C28 C29 N3 C25 0.7(4) . . . . ?
C30 C29 N3 C25 -177.1(3) . . . . ?
C28 C29 N3 Zn1 178.9(2) . . . . ?
C30 C29 N3 Zn1 1.1(3) . . . . ?
C26 C25 N3 C29 -0.9(5) . . . . ?
C26 C25 N3 Zn1 -178.9(2) . . . . ?
N2 Zn1 N3 C29 92.6(2) . . . . ?
N4 Zn1 N3 C29 -2.0(2) . . . . ?
N1 Zn1 N3 C29 173.1(2) . . . . ?
O1 Zn1 N3 C29 -94.7(2) . . . . ?
O2 Zn1 N3 C29 -72.6(3) . . . . ?
C1 Zn1 N3 C29 -87.5(2) . . . . ?
N2 Zn1 N3 C25 -89.4(3) . . . . ?
N4 Zn1 N3 C25 176.0(3) . . . . ?
N1 Zn1 N3 C25 -8.9(3) . . . . ?
O1 Zn1 N3 C25 83.3(2) . . . . ?
O2 Zn1 N3 C25 105.4(3) . . . . ?
C1 Zn1 N3 C25 90.5(3) . . . . ?
C31 C30 N4 C34 -0.1(5) . . . . ?
C29 C30 N4 C34 176.2(3) . . . . ?
C31 C30 N4 Zn1 -179.2(3) . . . . ?
C29 C30 N4 Zn1 -2.9(4) . . . . ?
C33 C34 N4 C30 -0.5(7) . . . . ?
C33 C34 N4 Zn1 178.6(4) . . . . ?
N2 Zn1 N4 C30 -109.7(2) . . . . ?
N3 Zn1 N4 C30 2.7(2) . . . . ?
O1 Zn1 N4 C30 97.1(2) . . . . ?
O2 Zn1 N4 C30 155.5(2) . . . . ?
C1 Zn1 N4 C30 126.5(2) . . . . ?
N2 Zn1 N4 C34 71.2(3) . . . . ?
N3 Zn1 N4 C34 -176.4(4) . . . . ?
O1 Zn1 N4 C34 -82.1(3) . . . . ?
O2 Zn1 N4 C34 -23.6(3) . . . . ?
C1 Zn1 N4 C34 -52.6(3) . . . . ?
O2 C1 O1 Zn1 -0.3(4) . . . . ?
C2 C1 O1 Zn1 177.2(3) . . . . ?
N2 Zn1 O1 C1 -25.7(3) . . . . ?
N3 Zn1 O1 C1 167.8(2) . . . . ?
N4 Zn1 O1 C1 90.4(2) . . . . ?
N1 Zn1 O1 C1 -93.1(2) . . . . ?
O2 Zn1 O1 C1 0.18(19) . . . . ?
O1 C1 O2 Zn1 0.3(3) . . . . ?
C2 C1 O2 Zn1 -177.2(3) . . . . ?
N2 Zn1 O2 C1 167.3(2) . . . . ?
N3 Zn1 O2 C1 -26.3(3) . . . . ?
N4 Zn1 O2 C1 -93.3(2) . . . . ?
N1 Zn1 O2 C1 89.3(2) . . . . ?
O1 Zn1 O2 C1 -0.2(2) . . . . ?
C4 C3 O3 C2 8.2(5) . . . . ?
C12 C3 O3 C2 -172.5(3) . . . . ?
C1 C2 O3 C3 74.8(4) . . . . ?
C11 C12 O4 C13 7.0(5) . . . . ?
C3 C12 O4 C13 -174.1(3) . . . . ?
C14 C13 O4 C12 -167.9(3) . . . . ?
