#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:41:51 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179858 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/54/7015434.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_7015434
loop_
_publ_author_name
'Peng, Xiaohong'
'Tang, Xiaoliang'
'Qin, Wenwu'
'Dou, Wei'
'Guo, Yanling'
'Zheng, Jiangrong'
'Liu, Weisheng'
'Wang, Daqi'
_publ_section_title
;
 Aroylhydrazone derivative as fluorescent sensor for highly selective
 recognition of Zn(2+) ions: syntheses, characterization, crystal
 structures and spectroscopic properties.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5271
_journal_page_last               5277
_journal_paper_doi               10.1039/c0dt01590c
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C50 H66 N4 O9 Zn2'
_chemical_formula_weight         997.81
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 99.362(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.739(2)
_cell_length_b                   10.4668(11)
_cell_length_c                   29.254(3)
_cell_measurement_reflns_used    5570
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.889
_cell_measurement_theta_min      2.117
_cell_volume                     5057.1(10)
_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      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0517
_diffrn_reflns_av_sigmaI/netI    0.0655
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            25503
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    1.005
_exptl_absorpt_correction_T_max  0.8018
_exptl_absorpt_correction_T_min  0.6387
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2104
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.471
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     586
_refine_ls_number_reflns         8913
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0458
_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)+(0.0541P)²+1.7596P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1024
_refine_ls_wR_factor_ref         0.1214
_reflns_number_gt                5879
_reflns_number_total             8913
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01590c.txt
_cod_data_source_block           3
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7015434
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.05532(2) 0.19831(4) 0.357093(14) 0.03005(13) Uani 1 1 d . . .
Zn2 Zn 0.07107(3) 0.26143(4) 0.563614(15) 0.03603(14) Uani 1 1 d . . .
N1 N 0.05963(16) 0.3653(3) 0.32087(9) 0.0291(7) Uani 1 1 d . . .
N2 N -0.01347(16) 0.4298(3) 0.30909(10) 0.0332(7) Uani 1 1 d . . .
H2 H -0.0173 0.5005 0.2939 0.040 Uiso 1 1 calc R . .
N3 N 0.05424(19) 0.4545(3) 0.56699(11) 0.0392(8) Uani 1 1 d . . .
N4 N -0.02515(18) 0.4895(3) 0.56849(11) 0.0406(8) Uani 1 1 d . . .
H4 H -0.0408 0.5678 0.5658 0.049 Uiso 1 1 calc R . .
O1 O 0.17119(14) 0.1793(2) 0.35591(9) 0.0379(6) Uani 1 1 d . . .
O2 O -0.06994(15) 0.2737(3) 0.34613(9) 0.0446(7) Uani 1 1 d . . .
O3 O 0.05085(16) 0.2368(2) 0.42431(8) 0.0399(7) Uani 1 1 d . . .
O4 O 0.03900(18) 0.2297(3) 0.49642(9) 0.0598(9) Uani 1 1 d . . .
O5 O 0.02543(14) 0.0145(2) 0.35099(8) 0.0361(6) Uani 1 1 d . . .
O6 O 0.02228(16) 0.0492(2) 0.27629(9) 0.0435(7) Uani 1 1 d . . .
O7 O 0.18728(16) 0.2908(2) 0.57361(10) 0.0494(7) Uani 1 1 d . . .
O8 O -0.05045(17) 0.2821(3) 0.57763(10) 0.0478(7) Uani 1 1 d . . .
O9 O 0.07302(16) 0.0935(3) 0.59709(10) 0.0507(8) Uani 1 1 d . . .
H9 H 0.0379 0.0718 0.6121 0.076 Uiso 1 1 d R . .
C1 C 0.1217(2) 0.4144(4) 0.30656(12) 0.0334(9) Uani 1 1 d . . .
H1 H 0.1141 0.4922 0.2911 0.040 Uiso 1 1 calc R . .
C2 C 0.2008(2) 0.3606(4) 0.31216(12) 0.0308(9) Uani 1 1 d . . .
C3 C 0.2212(2) 0.2423(4) 0.33522(12) 0.0325(9) Uani 1 1 d . . .
C4 C 0.3017(2) 0.1939(4) 0.33496(12) 0.0341(9) Uani 1 1 d . . .
C5 C 0.3552(2) 0.2688(4) 0.31645(13) 0.0413(10) Uani 1 1 d . . .
H5 H 0.4074 0.2373 0.3174 0.050 Uiso 1 1 calc R . .
C6 C 0.3380(2) 0.3890(4) 0.29617(13) 0.0385(10) Uani 1 1 d . . .
C7 C 0.2603(2) 0.4310(4) 0.29381(13) 0.0380(10) Uani 1 1 d . . .
H7 H 0.2458 0.5090 0.2796 0.046 Uiso 1 1 calc R . .
C8 C 0.3236(2) 0.0595(4) 0.35420(15) 0.0472(11) Uani 1 1 d . . .
C9 C 0.3242(3) 0.0578(5) 0.40672(15) 0.0685(15) Uani 1 1 d . . .
H9A H 0.3637 0.1177 0.4214 0.103 Uiso 1 1 calc R . .
H9B H 0.3378 -0.0264 0.4185 0.103 Uiso 1 1 calc R . .
H9C H 0.2716 0.0810 0.4131 0.103 Uiso 1 1 calc R . .
C10 C 0.2627(3) -0.0399(4) 0.33060(17) 0.0616(13) Uani 1 1 d . . .
H10A H 0.2121 -0.0300 0.3416 0.092 Uiso 1 1 calc R . .
H10B H 0.2835 -0.1243 0.3378 0.092 Uiso 1 1 calc R . .
H10C H 0.2546 -0.0273 0.2977 0.092 Uiso 1 1 calc R . .
C11 C 0.4076(3) 0.0170(5) 0.34518(18) 0.0761(16) Uani 1 1 d . . .
H11A H 0.4095 0.0219 0.3126 0.114 Uiso 1 1 calc R . .
H11B H 0.4175 -0.0694 0.3556 0.114 Uiso 1 1 calc R . .
H11C H 0.4483 0.0719 0.3617 0.114 Uiso 1 1 calc R . .
C12 C 0.4040(2) 0.4679(5) 0.27828(16) 0.0525(12) Uani 1 1 d . . .
C13 C 0.4655(3) 0.5101(7) 0.3183(2) 0.112(3) Uani 1 1 d . . .
H13A H 0.4805 0.4391 0.3387 0.168 Uiso 1 1 calc R . .
H13B H 0.4430 0.5766 0.3349 0.168 Uiso 1 1 calc R . .
H13C H 0.5126 0.5419 0.3071 0.168 Uiso 1 1 calc R . .
C14 C 0.4462(4) 0.3888(7) 0.2470(2) 0.134(3) Uani 1 1 d . . .
H14A H 0.4833 0.4415 0.2335 0.200 Uiso 1 1 calc R . .
H14B H 0.4069 0.3530 0.2228 0.200 Uiso 1 1 calc R . .
H14C H 0.4755 0.3211 0.2644 0.200 Uiso 1 1 calc R . .
C15 C 0.3717(3) 0.5853(7) 0.2531(3) 0.149(4) Uani 1 1 d . . .
H15A H 0.3412 0.6337 0.2722 0.223 Uiso 1 1 calc R . .
H15B H 0.3373 0.5618 0.2248 0.223 Uiso 1 1 calc R . .
H15C H 0.4159 0.6362 0.2461 0.223 Uiso 1 1 calc R . .
C16 C -0.0781(2) 0.3738(4) 0.32312(13) 0.0333(9) Uani 1 1 d . . .
C17 C -0.1567(2) 0.4399(4) 0.31143(12) 0.0341(9) Uani 1 1 d . . .
C18 C -0.1639(2) 0.5649(4) 0.29609(14) 0.0461(11) Uani 1 1 d . . .
H18 H -0.1177 0.6104 0.2923 0.055 Uiso 1 1 calc R . .
C19 C -0.2382(3) 0.6230(4) 0.28632(15) 0.0538(12) Uani 1 1 d . . .
H19 H -0.2424 0.7069 0.2757 0.065 Uiso 1 1 calc R . .
C20 C -0.3065(3) 0.5563(5) 0.29231(16) 0.0587(13) Uani 1 1 d . . .
H20 H -0.3569 0.5957 0.2861 0.070 Uiso 1 1 calc R . .
C21 C -0.3008(3) 0.4324(5) 0.30738(18) 0.0673(15) Uani 1 1 d . . .
H21 H -0.3473 0.3875 0.3111 0.081 Uiso 1 1 calc R . .
C22 C -0.2254(2) 0.3737(5) 0.31717(16) 0.0565(13) Uani 1 1 d . . .
H22 H -0.2215 0.2896 0.3276 0.068 Uiso 1 1 calc R . .
C23 C 0.1066(2) 0.5425(4) 0.56395(14) 0.0429(10) Uani 1 1 d . . .
H23 H 0.0887 0.6267 0.5621 0.052 Uiso 1 1 calc R . .
C24 C 0.1908(2) 0.5196(4) 0.56323(14) 0.0400(10) Uani 1 1 d . . .
C25 C 0.2279(2) 0.3954(4) 0.56833(14) 0.0407(10) Uani 1 1 d . . .
C26 C 0.3127(2) 0.3891(4) 0.56785(13) 0.0390(10) Uani 1 1 d . . .
C27 C 0.3545(3) 0.5003(4) 0.56311(14) 0.0465(11) Uani 1 1 d . . .
H27 H 0.4099 0.4941 0.5632 0.056 Uiso 1 1 calc R . .
C28 C 0.3199(3) 0.6212(4) 0.55816(14) 0.0453(11) Uani 1 1 d . . .
C29 C 0.2383(3) 0.6278(4) 0.55848(14) 0.0482(11) Uani 1 1 d . . .
H29 H 0.2133 0.7074 0.5554 0.058 Uiso 1 1 calc R . .
C30 C 0.3577(2) 0.2605(4) 0.57255(15) 0.0433(10) Uani 1 1 d . . .
C31 C 0.4466(3) 0.2729(5) 0.5680(2) 0.0777(17) Uani 1 1 d . . .
H31A H 0.4716 0.1901 0.5709 0.117 Uiso 1 1 calc R . .
H31B H 0.4733 0.3281 0.5919 0.117 Uiso 1 1 calc R . .
H31C H 0.4510 0.3083 0.5382 0.117 Uiso 1 1 calc R . .
C32 C 0.3184(3) 0.1678(4) 0.53504(16) 0.0668(14) Uani 1 1 d . . .
H32A H 0.3252 0.1995 0.5051 0.100 Uiso 1 1 calc R . .
H32B H 0.2617 0.1603 0.5365 0.100 Uiso 1 1 calc R . .
H32C H 0.3436 0.0855 0.5400 0.100 Uiso 1 1 calc R . .
C33 C 0.3544(3) 0.2039(4) 0.62022(15) 0.0592(13) Uani 1 1 d . . .
H33A H 0.3780 0.1201 0.6222 0.089 Uiso 1 1 calc R . .
H33B H 0.2990 0.1983 0.6249 0.089 Uiso 1 1 calc R . .
H33C H 0.3841 0.2576 0.6436 0.089 Uiso 1 1 calc R . .
C34 C 0.3695(3) 0.7426(4) 0.55343(17) 0.0574(13) Uani 1 1 d . . .
C35 C 0.3702(3) 0.8257(5) 0.59558(18) 0.0783(16) Uani 1 1 d . . .
H35A H 0.4036 0.8993 0.5933 0.117 Uiso 1 1 calc R . .
H35B H 0.3915 0.7781 0.6229 0.117 Uiso 1 1 calc R . .
H35C H 0.3160 0.8527 0.5974 0.117 Uiso 1 1 calc R . .
C36 C 0.3326(4) 0.8153(5) 0.51042(19) 0.110(2) Uani 1 1 d . . .
H36A H 0.2782 0.8395 0.5129 0.165 Uiso 1 1 calc R . .
H36B H 0.3321 0.7620 0.4837 0.165 Uiso 1 1 calc R . .
H36C H 0.3641 0.8906 0.5074 0.165 Uiso 1 1 calc R . .
C37 C 0.4580(4) 0.7111(5) 0.5499(3) 0.120(3) Uani 1 1 d . . .
H37A H 0.4866 0.7886 0.5457 0.180 Uiso 1 1 calc R . .
H37B H 0.4596 0.6556 0.5239 0.180 Uiso 1 1 calc R . .
H37C H 0.4831 0.6695 0.5778 0.180 Uiso 1 1 calc R . .
C38 C -0.0758(2) 0.3947(4) 0.57428(13) 0.0390(10) Uani 1 1 d . . .
C39 C -0.1607(2) 0.4273(4) 0.57735(13) 0.0373(9) Uani 1 1 d . . .
C40 C -0.1967(3) 0.5389(4) 0.55984(15) 0.0513(12) Uani 1 1 d . . .
H40 H -0.1676 0.5967 0.5448 0.062 Uiso 1 1 calc R . .
C41 C -0.2760(3) 0.5657(5) 0.56444(17) 0.0600(13) Uani 1 1 d . . .
H41 H -0.2999 0.6417 0.5528 0.072 Uiso 1 1 calc R . .
C42 C -0.3192(3) 0.4810(5) 0.58604(17) 0.0608(13) Uani 1 1 d . . .
H42 H -0.3724 0.4993 0.5892 0.073 Uiso 1 1 calc R . .
C43 C -0.2843(3) 0.3690(5) 0.60312(17) 0.0623(13) Uani 1 1 d . . .
H43 H -0.3139 0.3111 0.6177 0.075 Uiso 1 1 calc R . .
C44 C -0.2056(3) 0.3417(4) 0.59882(15) 0.0541(12) Uani 1 1 d . . .
H44 H -0.1824 0.2651 0.6104 0.065 Uiso 1 1 calc R . .
C45 C 0.0626(2) 0.1802(4) 0.46216(13) 0.0332(9) Uani 1 1 d . . .
C46 C 0.1033(3) 0.0538(4) 0.46624(15) 0.0575(13) Uani 1 1 d . . .
H46A H 0.0784 -0.0009 0.4416 0.086 Uiso 1 1 calc R . .
H46B H 0.0983 0.0161 0.4955 0.086 Uiso 1 1 calc R . .
H46C H 0.1595 0.0645 0.4642 0.086 Uiso 1 1 calc R . .
C47 C 0.0224(2) -0.0242(4) 0.30898(14) 0.0385(10) Uani 1 1 d . . .
C48 C 0.0206(3) -0.1668(4) 0.30211(16) 0.0690(15) Uani 1 1 d . . .
H48A H -0.0288 -0.1905 0.2824 0.103 Uiso 1 1 calc R . .
H48B H 0.0234 -0.2084 0.3316 0.103 Uiso 1 1 calc R . .
H48C H 0.0659 -0.1923 0.2880 0.103 Uiso 1 1 calc R . .
C49 C 0.1413(3) 0.0089(4) 0.60723(17) 0.0603(13) Uani 1 1 d . . .
H49A H 0.1809 0.0310 0.5877 0.072 Uiso 1 1 calc R . .
H49B H 0.1235 -0.0780 0.5998 0.072 Uiso 1 1 calc R . .
C50 C 0.1795(3) 0.0149(6) 0.65576(19) 0.0904(19) Uani 1 1 d . . .
H50A H 0.1903 0.1024 0.6645 0.136 Uiso 1 1 calc R . .
H50B H 0.2294 -0.0321 0.6598 0.136 Uiso 1 1 calc R . .
H50C H 0.1439 -0.0215 0.6749 0.136 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
_geom_angle_publ_flag
O1 Zn1 O5 97.79(10) . . ?
O1 Zn1 O3 103.38(11) . . ?
O5 Zn1 O3 103.40(10) . . ?
O1 Zn1 N1 87.67(10) . . ?
O5 Zn1 N1 143.84(11) . . ?
O3 Zn1 N1 110.05(11) . . ?
O1 Zn1 O2 162.22(10) . . ?
O5 Zn1 O2 96.51(10) . . ?
O3 Zn1 O2 83.44(10) . . ?
N1 Zn1 O2 74.55(10) . . ?
O7 Zn2 O4 106.20(12) . . ?
O7 Zn2 O9 97.39(11) . . ?
O4 Zn2 O9 108.50(13) . . ?
O7 Zn2 N3 88.77(12) . . ?
O4 Zn2 N3 101.34(13) . . ?
O9 Zn2 N3 146.32(12) . . ?
O7 Zn2 O8 155.49(12) . . ?
O4 Zn2 O8 95.40(12) . . ?
O9 Zn2 O8 86.31(10) . . ?
N3 Zn2 O8 75.50(12) . . ?
C1 N1 N2 116.7(3) . . ?
C1 N1 Zn1 127.3(2) . . ?
N2 N1 Zn1 116.0(2) . . ?
C16 N2 N1 115.5(3) . . ?
C16 N2 H2 122.3 . . ?
N1 N2 H2 122.3 . . ?
C23 N3 N4 118.8(3) . . ?
C23 N3 Zn2 127.2(3) . . ?
N4 N3 Zn2 113.8(2) . . ?
C38 N4 N3 116.1(3) . . ?
C38 N4 H4 122.0 . . ?
N3 N4 H4 122.0 . . ?
C3 O1 Zn1 132.6(2) . . ?
C16 O2 Zn1 113.4(2) . . ?
C45 O3 Zn1 138.3(3) . . ?
C45 O4 Zn2 142.8(3) . . ?
C47 O5 Zn1 111.1(2) . . ?
C25 O7 Zn2 129.8(3) . . ?
C38 O8 Zn2 113.5(3) . . ?
C49 O9 Zn2 126.1(2) . . ?
C49 O9 H9 109.4 . . ?
Zn2 O9 H9 123.2 . . ?
N1 C1 C2 126.1(3) . . ?
N1 C1 H1 117.0 . . ?
C2 C1 H1 117.0 . . ?
C7 C2 C3 120.3(3) . . ?
C7 C2 C1 116.7(3) . . ?
C3 C2 C1 123.0(3) . . ?
O1 C3 C2 122.8(3) . . ?
O1 C3 C4 120.1(3) . . ?
C2 C3 C4 117.1(3) . . ?
C5 C4 C3 118.3(3) . . ?
C5 C4 C8 122.5(3) . . ?
C3 C4 C8 119.2(3) . . ?
C4 C5 C6 125.4(4) . . ?
C4 C5 H5 117.3 . . ?
C6 C5 H5 117.3 . . ?
C7 C6 C5 116.1(3) . . ?
C7 C6 C12 122.9(4) . . ?
C5 C6 C12 121.1(4) . . ?
C6 C7 C2 122.5(4) . . ?
C6 C7 H7 118.7 . . ?
C2 C7 H7 118.7 . . ?
C9 C8 C4 109.8(4) . . ?
C9 C8 C10 109.8(4) . . ?
C4 C8 C10 110.7(3) . . ?
C9 C8 C11 108.1(4) . . ?
C4 C8 C11 111.8(3) . . ?
C10 C8 C11 106.5(4) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 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 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C15 C12 C14 108.9(5) . . ?
C15 C12 C13 106.9(5) . . ?
C14 C12 C13 108.1(5) . . ?
C15 C12 C6 112.8(4) . . ?
C14 C12 C6 110.4(4) . . ?
C13 C12 C6 109.5(4) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O2 C16 N2 120.5(3) . . ?
O2 C16 C17 122.4(3) . . ?
N2 C16 C17 117.0(3) . . ?
C22 C17 C18 119.0(4) . . ?
C22 C17 C16 117.8(4) . . ?
C18 C17 C16 123.1(3) . . ?
C19 C18 C17 121.0(4) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C18 C19 C20 119.5(4) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
C21 C20 C19 120.4(4) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C20 C21 C22 119.9(4) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C17 C22 C21 120.0(4) . . ?
C17 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
N3 C23 C24 124.4(4) . . ?
N3 C23 H23 117.8 . . ?
C24 C23 H23 117.8 . . ?
C29 C24 C23 116.2(4) . . ?
C29 C24 C25 119.8(4) . . ?
C23 C24 C25 124.0(4) . . ?
O7 C25 C26 120.0(3) . . ?
O7 C25 C24 122.9(4) . . ?
C26 C25 C24 117.1(4) . . ?
C27 C26 C25 119.0(4) . . ?
C27 C26 C30 120.0(4) . . ?
C25 C26 C30 121.0(3) . . ?
C26 C27 C28 124.8(4) . . ?
C26 C27 H27 117.6 . . ?
C28 C27 H27 117.6 . . ?
C29 C28 C27 116.4(4) . . ?
C29 C28 C34 120.9(4) . . ?
C27 C28 C34 122.7(4) . . ?
C28 C29 C24 122.9(4) . . ?
C28 C29 H29 118.6 . . ?
C24 C29 H29 118.6 . . ?
C31 C30 C33 107.2(4) . . ?
C31 C30 C32 107.7(4) . . ?
C33 C30 C32 109.5(4) . . ?
C31 C30 C26 112.9(3) . . ?
C33 C30 C26 109.3(3) . . ?
C32 C30 C26 110.1(3) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 C36 109.7(4) . . ?
C35 C34 C28 109.6(4) . . ?
C36 C34 C28 109.7(4) . . ?
C35 C34 C37 107.4(5) . . ?
C36 C34 C37 108.6(5) . . ?
C28 C34 C37 111.7(4) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O8 C38 N4 119.8(4) . . ?
O8 C38 C39 121.9(4) . . ?
N4 C38 C39 118.2(4) . . ?
C40 C39 C44 118.8(4) . . ?
C40 C39 C38 122.7(4) . . ?
C44 C39 C38 118.5(4) . . ?
C39 C40 C41 120.3(4) . . ?
C39 C40 H40 119.8 . . ?
C41 C40 H40 119.8 . . ?
C42 C41 C40 120.2(4) . . ?
C42 C41 H41 119.9 . . ?
C40 C41 H41 119.9 . . ?
C41 C42 C43 120.0(4) . . ?
C41 C42 H42 120.0 . . ?
C43 C42 H42 120.0 . . ?
C42 C43 C44 120.3(4) . . ?
C42 C43 H43 119.9 . . ?
C44 C43 H43 119.9 . . ?
C43 C44 C39 120.4(4) . . ?
C43 C44 H44 119.8 . . ?
C39 C44 H44 119.8 . . ?
O3 C45 O4 119.5(4) . . ?
O3 C45 C46 120.1(3) . . ?
O4 C45 C46 120.4(4) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O6 C47 O5 122.9(4) . . ?
O6 C47 C48 121.3(4) . . ?
O5 C47 C48 115.9(4) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O9 C49 C50 112.4(4) . . ?
O9 C49 H49A 109.1 . . ?
C50 C49 H49A 109.1 . . ?
O9 C49 H49B 109.1 . . ?
C50 C49 H49B 109.1 . . ?
H49A C49 H49B 107.9 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
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 O1 1.956(2) . ?
Zn1 O5 1.989(2) . ?
Zn1 O3 2.020(2) . ?
Zn1 N1 2.051(3) . ?
Zn1 O2 2.214(3) . ?
Zn2 O7 1.944(3) . ?
Zn2 O4 1.980(3) . ?
Zn2 O9 2.010(3) . ?
Zn2 N3 2.045(3) . ?
Zn2 O8 2.150(3) . ?
N1 C1 1.288(4) . ?
N1 N2 1.391(4) . ?
N2 C16 1.351(4) . ?
N2 H2 0.8600 . ?
N3 C23 1.285(5) . ?
N3 N4 1.386(4) . ?
N4 C38 1.333(5) . ?
N4 H4 0.8600 . ?
O1 C3 1.292(4) . ?
O2 C16 1.241(4) . ?
O3 C45 1.243(4) . ?
O4 C45 1.248(4) . ?
O5 C47 1.287(4) . ?
O6 C47 1.226(4) . ?
O7 C25 1.311(4) . ?
O8 C38 1.251(4) . ?
O9 C49 1.438(5) . ?
O9 H9 0.8200 . ?
C1 C2 1.425(5) . ?
C1 H1 0.9300 . ?
C2 C7 1.412(5) . ?
C2 C3 1.424(5) . ?
C3 C4 1.439(5) . ?
C4 C5 1.367(5) . ?
C4 C8 1.538(5) . ?
C5 C6 1.401(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.364(5) . ?
C6 C12 1.538(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.535(6) . ?
C8 C10 1.538(6) . ?
C8 C11 1.539(5) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C15 1.489(7) . ?
C12 C14 1.494(7) . ?
C12 C13 1.495(6) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.476(5) . ?
C17 C22 1.377(5) . ?
C17 C18 1.382(5) . ?
C18 C19 1.372(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.374(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.368(7) . ?
C20 H20 0.9300 . ?
C21 C22 1.391(6) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.432(5) . ?
C23 H23 0.9300 . ?
C24 C29 1.403(5) . ?
C24 C25 1.438(5) . ?
C25 C26 1.423(5) . ?
C26 C27 1.376(5) . ?
C26 C30 1.539(5) . ?
C27 C28 1.389(5) . ?
C27 H27 0.9300 . ?
C28 C29 1.369(5) . ?
C28 C34 1.537(5) . ?
C29 H29 0.9300 . ?
C30 C31 1.520(6) . ?
C30 C33 1.525(6) . ?
C30 C32 1.530(6) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 C35 1.507(6) . ?
C34 C36 1.514(7) . ?
C34 C37 1.538(7) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 C39 1.479(5) . ?
C39 C40 1.375(5) . ?
C39 C44 1.384(5) . ?
C40 C41 1.385(6) . ?
C40 H40 0.9300 . ?
C41 C42 1.362(6) . ?
C41 H41 0.9300 . ?
C42 C43 1.367(6) . ?
C42 H42 0.9300 . ?
C43 C44 1.373(6) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
C45 C46 1.483(5) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 C48 1.506(6) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 C50 1.461(7) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
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
O1 Zn1 N1 C1 1.2(3) . . . . ?
O5 Zn1 N1 C1 -98.8(3) . . . . ?
O3 Zn1 N1 C1 104.6(3) . . . . ?
O2 Zn1 N1 C1 -178.5(3) . . . . ?
O1 Zn1 N1 N2 178.7(2) . . . . ?
O5 Zn1 N1 N2 78.6(3) . . . . ?
O3 Zn1 N1 N2 -77.9(2) . . . . ?
O2 Zn1 N1 N2 -1.1(2) . . . . ?
C1 N1 N2 C16 177.8(3) . . . . ?
Zn1 N1 N2 C16 0.0(4) . . . . ?
O7 Zn2 N3 C23 15.5(3) . . . . ?
O4 Zn2 N3 C23 -90.8(3) . . . . ?
O9 Zn2 N3 C23 117.0(3) . . . . ?
O8 Zn2 N3 C23 176.5(4) . . . . ?
O7 Zn2 N3 N4 -170.8(2) . . . . ?
O4 Zn2 N3 N4 83.0(2) . . . . ?
O9 Zn2 N3 N4 -69.2(3) . . . . ?
O8 Zn2 N3 N4 -9.7(2) . . . . ?
C23 N3 N4 C38 -176.3(3) . . . . ?
Zn2 N3 N4 C38 9.3(4) . . . . ?
O5 Zn1 O1 C3 137.0(3) . . . . ?
O3 Zn1 O1 C3 -117.2(3) . . . . ?
N1 Zn1 O1 C3 -7.1(3) . . . . ?
O2 Zn1 O1 C3 -6.2(6) . . . . ?
O1 Zn1 O2 C16 1.2(5) . . . . ?
O5 Zn1 O2 C16 -142.1(3) . . . . ?
O3 Zn1 O2 C16 115.1(3) . . . . ?
N1 Zn1 O2 C16 2.1(3) . . . . ?
O1 Zn1 O3 C45 -70.2(4) . . . . ?
O5 Zn1 O3 C45 31.3(4) . . . . ?
N1 Zn1 O3 C45 -162.6(3) . . . . ?
O2 Zn1 O3 C45 126.5(4) . . . . ?
O7 Zn2 O4 C45 34.9(5) . . . . ?
O9 Zn2 O4 C45 -68.9(5) . . . . ?
N3 Zn2 O4 C45 127.0(5) . . . . ?
O8 Zn2 O4 C45 -156.8(5) . . . . ?
O1 Zn1 O5 C47 -76.7(2) . . . . ?
O3 Zn1 O5 C47 177.5(2) . . . . ?
N1 Zn1 O5 C47 20.0(3) . . . . ?
O2 Zn1 O5 C47 92.7(2) . . . . ?
O4 Zn2 O7 C25 82.7(3) . . . . ?
O9 Zn2 O7 C25 -165.5(3) . . . . ?
N3 Zn2 O7 C25 -18.7(3) . . . . ?
O8 Zn2 O7 C25 -68.1(4) . . . . ?
O7 Zn2 O8 C38 61.4(4) . . . . ?
O4 Zn2 O8 C38 -90.6(3) . . . . ?
O9 Zn2 O8 C38 161.2(3) . . . . ?
N3 Zn2 O8 C38 9.8(3) . . . . ?
O7 Zn2 O9 C49 -20.4(3) . . . . ?
O4 Zn2 O9 C49 89.4(3) . . . . ?
N3 Zn2 O9 C49 -119.4(4) . . . . ?
O8 Zn2 O9 C49 -176.1(3) . . . . ?
N2 N1 C1 C2 -176.0(3) . . . . ?
Zn1 N1 C1 C2 1.5(5) . . . . ?
N1 C1 C2 C7 -179.8(3) . . . . ?
N1 C1 C2 C3 -0.3(6) . . . . ?
Zn1 O1 C3 C2 10.0(5) . . . . ?
Zn1 O1 C3 C4 -170.2(2) . . . . ?
C7 C2 C3 O1 174.2(3) . . . . ?
C1 C2 C3 O1 -5.4(6) . . . . ?
C7 C2 C3 C4 -5.6(5) . . . . ?
C1 C2 C3 C4 174.9(3) . . . . ?
O1 C3 C4 C5 -174.1(3) . . . . ?
C2 C3 C4 C5 5.7(5) . . . . ?
O1 C3 C4 C8 7.4(5) . . . . ?
C2 C3 C4 C8 -172.8(3) . . . . ?
C3 C4 C5 C6 -1.9(6) . . . . ?
C8 C4 C5 C6 176.5(4) . . . . ?
C4 C5 C6 C7 -2.2(6) . . . . ?
C4 C5 C6 C12 177.3(4) . . . . ?
C5 C6 C7 C2 2.3(6) . . . . ?
C12 C6 C7 C2 -177.1(4) . . . . ?
C3 C2 C7 C6 1.6(6) . . . . ?
C1 C2 C7 C6 -178.8(3) . . . . ?
C5 C4 C8 C9 114.0(4) . . . . ?
C3 C4 C8 C9 -67.6(5) . . . . ?
C5 C4 C8 C10 -124.7(4) . . . . ?
C3 C4 C8 C10 53.7(5) . . . . ?
C5 C4 C8 C11 -6.1(6) . . . . ?
C3 C4 C8 C11 172.4(4) . . . . ?
C7 C6 C12 C15 -7.3(7) . . . . ?
C5 C6 C12 C15 173.3(5) . . . . ?
C7 C6 C12 C14 -129.4(5) . . . . ?
C5 C6 C12 C14 51.2(6) . . . . ?
C7 C6 C12 C13 111.7(5) . . . . ?
C5 C6 C12 C13 -67.7(6) . . . . ?
Zn1 O2 C16 N2 -3.0(4) . . . . ?
Zn1 O2 C16 C17 179.5(3) . . . . ?
N1 N2 C16 O2 2.1(5) . . . . ?
N1 N2 C16 C17 179.7(3) . . . . ?
O2 C16 C17 C22 -14.9(6) . . . . ?
N2 C16 C17 C22 167.6(4) . . . . ?
O2 C16 C17 C18 163.8(4) . . . . ?
N2 C16 C17 C18 -13.8(6) . . . . ?
C22 C17 C18 C19 -0.4(6) . . . . ?
C16 C17 C18 C19 -179.0(4) . . . . ?
C17 C18 C19 C20 0.6(7) . . . . ?
C18 C19 C20 C21 -0.8(7) . . . . ?
C19 C20 C21 C22 0.7(8) . . . . ?
C18 C17 C22 C21 0.3(6) . . . . ?
C16 C17 C22 C21 178.9(4) . . . . ?
C20 C21 C22 C17 -0.4(7) . . . . ?
N4 N3 C23 C24 178.4(3) . . . . ?
Zn2 N3 C23 C24 -8.1(6) . . . . ?
N3 C23 C24 C29 178.3(4) . . . . ?
N3 C23 C24 C25 -3.5(6) . . . . ?
Zn2 O7 C25 C26 -166.3(3) . . . . ?
Zn2 O7 C25 C24 14.3(6) . . . . ?
C29 C24 C25 O7 178.9(4) . . . . ?
C23 C24 C25 O7 0.8(6) . . . . ?
C29 C24 C25 C26 -0.6(6) . . . . ?
C23 C24 C25 C26 -178.7(4) . . . . ?
O7 C25 C26 C27 -178.8(4) . . . . ?
C24 C25 C26 C27 0.7(6) . . . . ?
O7 C25 C26 C30 1.2(6) . . . . ?
C24 C25 C26 C30 -179.3(4) . . . . ?
C25 C26 C27 C28 -0.7(6) . . . . ?
C30 C26 C27 C28 179.3(4) . . . . ?
C26 C27 C28 C29 0.5(6) . . . . ?
C26 C27 C28 C34 179.4(4) . . . . ?
C27 C28 C29 C24 -0.4(6) . . . . ?
C34 C28 C29 C24 -179.3(4) . . . . ?
C23 C24 C29 C28 178.7(4) . . . . ?
C25 C24 C29 C28 0.4(6) . . . . ?
C27 C26 C30 C31 -3.9(6) . . . . ?
C25 C26 C30 C31 176.1(4) . . . . ?
C27 C26 C30 C33 115.4(4) . . . . ?
C25 C26 C30 C33 -64.6(5) . . . . ?
C27 C26 C30 C32 -124.3(4) . . . . ?
C25 C26 C30 C32 55.7(5) . . . . ?
C29 C28 C34 C35 65.7(6) . . . . ?
C27 C28 C34 C35 -113.1(5) . . . . ?
C29 C28 C34 C36 -54.8(6) . . . . ?
C27 C28 C34 C36 126.3(5) . . . . ?
C29 C28 C34 C37 -175.3(5) . . . . ?
C27 C28 C34 C37 5.8(7) . . . . ?
Zn2 O8 C38 N4 -8.1(4) . . . . ?
Zn2 O8 C38 C39 173.0(3) . . . . ?
N3 N4 C38 O8 -0.5(5) . . . . ?
N3 N4 C38 C39 178.4(3) . . . . ?
O8 C38 C39 C40 -159.0(4) . . . . ?
N4 C38 C39 C40 22.1(6) . . . . ?
O8 C38 C39 C44 21.1(6) . . . . ?
N4 C38 C39 C44 -157.8(4) . . . . ?
C44 C39 C40 C41 1.1(6) . . . . ?
C38 C39 C40 C41 -178.8(4) . . . . ?
C39 C40 C41 C42 -0.5(7) . . . . ?
C40 C41 C42 C43 -0.2(7) . . . . ?
C41 C42 C43 C44 0.3(8) . . . . ?
C42 C43 C44 C39 0.3(7) . . . . ?
C40 C39 C44 C43 -1.0(6) . . . . ?
C38 C39 C44 C43 178.9(4) . . . . ?
Zn1 O3 C45 O4 -166.5(3) . . . . ?
Zn1 O3 C45 C46 12.5(6) . . . . ?
Zn2 O4 C45 O3 -137.9(4) . . . . ?
Zn2 O4 C45 C46 43.1(7) . . . . ?
Zn1 O5 C47 O6 -13.2(5) . . . . ?
Zn1 O5 C47 C48 165.6(3) . . . . ?
Zn2 O9 C49 C50 104.0(4) . . . . ?
