#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:41:51 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179858 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/54/7015435.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_7015435
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            'C52 H76 N4 O10 Zn2'
_chemical_formula_weight         1047.9
_chemical_name_systematic
;
?
;
_space_group_IT_number           1
_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                96.667(2)
_cell_angle_beta                 102.141(3)
_cell_angle_gamma                95.722(2)
_cell_formula_units_Z            1
_cell_length_a                   7.7586(6)
_cell_length_b                   11.1224(15)
_cell_length_c                   17.327(2)
_cell_measurement_reflns_used    1623
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.161
_cell_measurement_theta_min      2.429
_cell_volume                     1440.0(3)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_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  0.0438
_diffrn_reflns_av_sigmaI/netI    0.1286
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7433
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.21
_exptl_absorpt_coefficient_mu    0.887
_exptl_absorpt_correction_T_max  0.9088
_exptl_absorpt_correction_T_min  0.6910
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             556
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.544
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.105
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     629
_refine_ls_number_reflns         6034
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.1339
_refine_ls_R_factor_gt           0.0762
_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)+(0.1070P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1732
_refine_ls_wR_factor_ref         0.2072
_reflns_number_gt                3569
_reflns_number_total             6034
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01590c.txt
_cod_data_source_block           1
_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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P1
_cod_database_code               7015435
loop_
_symmetry_equiv_pos_as_xyz
'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
Zn1 Zn 0.96552(14) 0.71617(10) 0.26434(8) 0.0420(5) Uani 1 1 d . . .
Zn2 Zn 1.09558(14) 0.27201(10) 0.51769(8) 0.0445(5) Uani 1 1 d . . .
N1 N 1.0088(13) 0.4330(9) 0.3991(6) 0.041(2) Uani 1 1 d . . .
H1 H 0.9940 0.4999 0.3796 0.049 Uiso 1 1 calc R . .
N2 N 1.0000(15) 0.4258(11) 0.4775(7) 0.043(3) Uani 1 1 d . . .
N3 N 0.9971(14) 0.9337(9) 0.3806(7) 0.046(3) Uani 1 1 d . . .
H3 H 1.0035 1.0097 0.3988 0.056 Uiso 1 1 calc R . .
N4 N 0.9113(13) 0.8869(10) 0.3034(7) 0.042(3) Uani 1 1 d . . .
O1 O 1.0638(15) 0.2390(10) 0.3846(7) 0.062(3) Uani 1 1 d . . .
O2 O 0.9700(13) 0.5473(8) 0.2782(6) 0.051(3) Uani 1 1 d . . .
O3 O 0.9934(14) 0.3145(8) 0.6097(5) 0.060(3) Uani 1 1 d . . .
O4 O 1.0605(14) 0.7465(9) 0.3946(6) 0.054(3) Uani 1 1 d . . .
O5 O 1.0736(13) 1.0946(8) 0.5039(6) 0.054(3) Uani 1 1 d . . .
O6 O 0.7559(12) 0.7136(8) 0.1775(5) 0.051(2) Uani 1 1 d . . .
O7 O 1.1891(15) 0.7607(10) 0.2256(7) 0.082(3) Uani 1 1 d . A .
H7 H 1.2799 0.7416 0.2524 0.123 Uiso 1 1 d R . .
O8 O 1.3600(16) 0.3274(11) 0.5537(8) 0.093(4) Uani 1 1 d . B .
H8 H 1.4208 0.2977 0.5249 0.140 Uiso 1 1 d R . .
O9 O 0.4933(17) 0.6741(13) 0.2697(8) 0.102(4) Uani 1 1 d . C .
H9 H 0.5633 0.6694 0.2403 0.152 Uiso 1 1 calc R . .
O10 O 0.627(2) 0.2200(18) 0.5219(11) 0.146(6) Uani 1 1 d . D .
H10 H 0.7243 0.2327 0.5532 0.220 Uiso 1 1 calc R . .
C1 C 1.0399(18) 0.3376(11) 0.3550(9) 0.050(4) Uani 1 1 d . . .
C2 C 1.0351(19) 0.3335(13) 0.2711(7) 0.059(4) Uani 1 1 d . . .
C3 C 1.0198(19) 0.4537(12) 0.2359(9) 0.043(4) Uani 1 1 d . . .
C4 C 1.042(2) 0.4526(15) 0.1579(9) 0.057(5) Uani 1 1 d . . .
H4 H 1.0221 0.5206 0.1323 0.068 Uiso 1 1 calc R . .
C5 C 1.091(3) 0.3544(18) 0.1193(12) 0.075(6) Uani 1 1 d . . .
H5 H 1.1108 0.3593 0.0686 0.090 Uiso 1 1 calc R . .
C6 C 1.113(3) 0.2488(15) 0.1496(11) 0.089(6) Uani 1 1 d . . .
H6 H 1.1411 0.1814 0.1198 0.107 Uiso 1 1 calc R . .
C7 C 1.094(2) 0.2453(13) 0.2269(9) 0.070(5) Uani 1 1 d . . .
H7A H 1.1232 0.1767 0.2501 0.083 Uiso 1 1 calc R . .
C8 C 0.9634(18) 0.5162(14) 0.5183(9) 0.045(4) Uani 1 1 d . . .
H8A H 0.9414 0.5844 0.4932 0.054 Uiso 1 1 calc R . .
C9 C 0.9524(19) 0.5240(13) 0.5999(8) 0.040(4) Uani 1 1 d . . .
C10 C 0.9726(17) 0.4207(11) 0.6438(8) 0.045(3) Uani 1 1 d . . .
C11 C 0.954(2) 0.4420(12) 0.7261(8) 0.056(4) Uani 1 1 d . . .
C12 C 0.9350(19) 0.5559(12) 0.7582(8) 0.056(4) Uani 1 1 d . . .
H12 H 0.9353 0.5686 0.8122 0.067 Uiso 1 1 calc R . .
C13 C 0.9142(19) 0.6598(12) 0.7143(8) 0.052(3) Uani 1 1 d . . .
C14 C 0.928(2) 0.6381(14) 0.6378(10) 0.051(4) Uani 1 1 d . . .
H14 H 0.9212 0.7027 0.6081 0.061 Uiso 1 1 calc R . .
C15 C 0.964(3) 0.3356(19) 0.7758(11) 0.095(6) Uani 1 1 d . . .
C16 C 0.828(3) 0.231(2) 0.7374(14) 0.128(8) Uani 1 1 d . . .
H16A H 0.7136 0.2592 0.7259 0.192 Uiso 1 1 calc R . .
H16B H 0.8274 0.1710 0.7726 0.192 Uiso 1 1 calc R . .
H16C H 0.8552 0.1964 0.6887 0.192 Uiso 1 1 calc R . .
C17 C 1.148(3) 0.2952(19) 0.7844(11) 0.108(7) Uani 1 1 d . . .
H17A H 1.1949 0.2863 0.8390 0.162 Uiso 1 1 calc R . .
H17B H 1.2259 0.3554 0.7683 0.162 Uiso 1 1 calc R . .
H17C H 1.1404 0.2185 0.7513 0.162 Uiso 1 1 calc R . .
C18 C 0.950(3) 0.3790(19) 0.8624(11) 0.112(7) Uani 1 1 d . . .
H18A H 0.8648 0.4363 0.8615 0.167 Uiso 1 1 calc R . .
H18B H 1.0636 0.4176 0.8931 0.167 Uiso 1 1 calc R . .
H18C H 0.9117 0.3101 0.8860 0.167 Uiso 1 1 calc R . .
C19 C 0.891(2) 0.7811(15) 0.7573(10) 0.072(4) Uani 1 1 d . . .
C20 C 0.736(3) 0.7690(17) 0.7979(11) 0.095(6) Uani 1 1 d . . .
H20A H 0.6483 0.7032 0.7687 0.143 Uiso 1 1 calc R . .
H20B H 0.6833 0.8436 0.7992 0.143 Uiso 1 1 calc R . .
H20C H 0.7771 0.7525 0.8513 0.143 Uiso 1 1 calc R . .
C21 C 1.063(3) 0.8299(17) 0.8146(11) 0.098(6) Uani 1 1 d . . .
H21A H 1.0725 0.7907 0.8616 0.147 Uiso 1 1 calc R . .
H21B H 1.0672 0.9163 0.8290 0.147 Uiso 1 1 calc R . .
H21C H 1.1599 0.8140 0.7901 0.147 Uiso 1 1 calc R . .
C22 C 0.853(2) 0.8761(15) 0.6981(10) 0.084(5) Uani 1 1 d . . .
H22A H 0.9524 0.8892 0.6736 0.126 Uiso 1 1 calc R . .
H22B H 0.8368 0.9519 0.7266 0.126 Uiso 1 1 calc R . .
H22C H 0.7480 0.8457 0.6577 0.126 Uiso 1 1 calc R . .
C23 C 1.070(2) 0.8535(16) 0.4257(10) 0.069(4) Uani 1 1 d . . .
C24 C 1.146(2) 0.8870(13) 0.5094(9) 0.060(4) Uani 1 1 d . . .
C25 C 1.165(2) 1.0193(15) 0.5450(10) 0.061(4) Uani 1 1 d . . .
C26 C 1.254(2) 1.0526(16) 0.6226(10) 0.067(5) Uani 1 1 d . . .
H26 H 1.2582 1.1322 0.6468 0.080 Uiso 1 1 calc R . .
C27 C 1.337(2) 0.9717(18) 0.6648(11) 0.071(5) Uani 1 1 d . . .
H27 H 1.3993 0.9979 0.7171 0.085 Uiso 1 1 calc R . .
C28 C 1.333(2) 0.8528(16) 0.6330(10) 0.074(5) Uani 1 1 d . . .
H28 H 1.3853 0.7979 0.6644 0.089 Uiso 1 1 calc R . .
C29 C 1.253(2) 0.8158(15) 0.5556(10) 0.072(5) Uani 1 1 d . . .
H29 H 1.2693 0.7397 0.5320 0.086 Uiso 1 1 calc R . .
C30 C 0.8287(18) 0.9641(13) 0.2599(8) 0.041(3) Uani 1 1 d . . .
H30 H 0.8286 1.0438 0.2832 0.049 Uiso 1 1 calc R . .
C31 C 0.7410(16) 0.9280(13) 0.1788(8) 0.036(3) Uani 1 1 d . . .
C32 C 0.7026(17) 0.8065(11) 0.1390(8) 0.045(3) Uani 1 1 d . . .
C33 C 0.6023(17) 0.7829(11) 0.0591(7) 0.042(3) Uani 1 1 d . . .
C34 C 0.5547(18) 0.8823(14) 0.0233(9) 0.058(4) Uani 1 1 d . . .
H34 H 0.4914 0.8674 -0.0294 0.069 Uiso 1 1 calc R . .
C35 C 0.593(2) 1.0045(13) 0.0596(9) 0.050(3) Uani 1 1 d . . .
C36 C 0.6796(19) 1.0266(14) 0.1366(10) 0.050(4) Uani 1 1 d . . .
H36 H 0.7002 1.1060 0.1632 0.060 Uiso 1 1 calc R . .
C37 C 0.551(2) 0.6532(16) 0.0129(10) 0.078(5) Uani 1 1 d . . .
C38 C 0.447(3) 0.5702(17) 0.0589(11) 0.099(6) Uani 1 1 d . . .
H38A H 0.3598 0.6136 0.0779 0.148 Uiso 1 1 calc R . .
H38B H 0.5285 0.5482 0.1033 0.148 Uiso 1 1 calc R . .
H38C H 0.3890 0.4977 0.0238 0.148 Uiso 1 1 calc R . .
C39 C 0.713(3) 0.5967(18) 0.0030(11) 0.097(6) Uani 1 1 d . . .
H39A H 0.6781 0.5145 -0.0236 0.145 Uiso 1 1 calc R . .
H39B H 0.7882 0.5961 0.0545 0.145 Uiso 1 1 calc R . .
H39C H 0.7754 0.6431 -0.0281 0.145 Uiso 1 1 calc R . .
C40 C 0.431(3) 0.6463(16) -0.0686(10) 0.096(6) Uani 1 1 d . . .
H40A H 0.3227 0.6785 -0.0634 0.145 Uiso 1 1 calc R . .
H40B H 0.4032 0.5627 -0.0933 0.145 Uiso 1 1 calc R . .
H40C H 0.4894 0.6932 -0.1009 0.145 Uiso 1 1 calc R . .
C41 C 0.543(3) 1.1071(15) 0.0108(10) 0.078(5) Uani 1 1 d . . .
C42 C 0.650(3) 1.1145(18) -0.0487(12) 0.113(8) Uani 1 1 d . . .
H42A H 0.6359 1.1883 -0.0717 0.170 Uiso 1 1 calc R . .
H42B H 0.6123 1.0455 -0.0897 0.170 Uiso 1 1 calc R . .
H42C H 0.7731 1.1145 -0.0238 0.170 Uiso 1 1 calc R . .
C43 C 0.342(3) 1.0847(18) -0.0252(12) 0.115(8) Uani 1 1 d . . .
H43A H 0.2967 1.1616 -0.0298 0.172 Uiso 1 1 calc R . .
H43B H 0.2830 1.0412 0.0087 0.172 Uiso 1 1 calc R . .
H43C H 0.3193 1.0374 -0.0771 0.172 Uiso 1 1 calc R . .
C44 C 0.582(3) 1.2341(16) 0.0630(11) 0.106(7) Uani 1 1 d . . .
H44A H 0.6981 1.2428 0.0973 0.159 Uiso 1 1 calc R . .
H44B H 0.4947 1.2414 0.0948 0.159 Uiso 1 1 calc R . .
H44C H 0.5762 1.2969 0.0292 0.159 Uiso 1 1 calc R . .
C45 C 1.231(3) 0.8632(18) 0.1859(12) 0.091(6) Uani 1 1 d . . .
H45A H 1.3576 0.8724 0.1878 0.109 Uiso 0.62(3) 1 calc PR A 1
H45B H 1.2059 0.9364 0.2155 0.109 Uiso 0.62(3) 1 calc PR A 1
H45C H 1.1214 0.8879 0.1577 0.109 Uiso 0.38(3) 1 d PR A 2
H45D H 1.2979 0.8388 0.1466 0.109 Uiso 0.38(3) 1 d PR A 2
C47 C 1.442(3) 0.4481(18) 0.5937(12) 0.094(6) Uani 1 1 d . . .
H47C H 1.5502 0.4396 0.6312 0.113 Uiso 0.49(2) 1 calc PR B 1
H47D H 1.3619 0.4820 0.6241 0.113 Uiso 0.49(2) 1 calc PR B 1
H47A H 1.3789 0.5065 0.5651 0.113 Uiso 0.51(2) 1 d PR B 2
H47B H 1.5642 0.4606 0.5888 0.113 Uiso 0.51(2) 1 d PR B 2
C49 C 0.535(3) 0.597(2) 0.3295(14) 0.112(7) Uani 1 1 d . . .
H49A H 0.6600 0.5881 0.3377 0.134 Uiso 0.47(3) 1 calc PR C 1
H49B H 0.4687 0.5167 0.3094 0.134 Uiso 0.47(3) 1 calc PR C 1
H49C H 0.4614 0.6130 0.3676 0.134 Uiso 0.53(3) 1 d PR C 2
H49D H 0.6569 0.6248 0.3571 0.134 Uiso 0.53(3) 1 d PR C 2
C51 C 0.602(4) 0.098(3) 0.480(2) 0.165(11) Uani 1 1 d . . .
H51A H 0.5351 0.0458 0.5078 0.198 Uiso 0.62(3) 1 calc PR D 1
H51B H 0.7172 0.0706 0.4837 0.198 Uiso 0.62(3) 1 calc PR D 1
H51C H 0.7019 0.1028 0.4551 0.198 Uiso 0.38(3) 1 d PR D 2
H51D H 0.4948 0.0922 0.4386 0.198 Uiso 0.38(3) 1 d PR D 2
C46 C 1.132(4) 0.854(3) 0.099(2) 0.097(9) Uani 0.62(3) 1 d P A 1
H46A H 1.2000 0.8175 0.0651 0.146 Uiso 0.62(3) 1 calc PR A 1
H46B H 1.1137 0.9348 0.0869 0.146 Uiso 0.62(3) 1 calc PR A 1
H46C H 1.0186 0.8056 0.0915 0.146 Uiso 0.62(3) 1 calc PR A 1
C48 C 1.486(6) 0.538(4) 0.539(2) 0.100(9) Uani 0.49(2) 1 d P B 1
H48A H 1.5229 0.4959 0.4951 0.150 Uiso 0.49(2) 1 calc PR B 1
H48B H 1.5805 0.5995 0.5684 0.150 Uiso 0.49(2) 1 calc PR B 1
H48C H 1.3829 0.5762 0.5196 0.150 Uiso 0.49(2) 1 calc PR B 1
C50 C 0.495(6) 0.639(5) 0.410(3) 0.123(11) Uani 0.47(3) 1 d P C 1
H50A H 0.5872 0.6204 0.4521 0.184 Uiso 0.47(3) 1 calc PR C 1
H50B H 0.3829 0.5979 0.4136 0.184 Uiso 0.47(3) 1 calc PR C 1
H50C H 0.4912 0.7256 0.4162 0.184 Uiso 0.47(3) 1 calc PR C 1
C52 C 0.505(6) 0.082(4) 0.393(3) 0.156(15) Uani 0.62(3) 1 d P D 1
H52A H 0.3794 0.0651 0.3882 0.235 Uiso 0.62(3) 1 calc PR D 1
H52B H 0.5455 0.0159 0.3637 0.235 Uiso 0.62(3) 1 calc PR D 1
H52C H 0.5297 0.1559 0.3708 0.235 Uiso 0.62(3) 1 calc PR D 1
C46' C 1.329(7) 0.977(5) 0.241(3) 0.097(9) Uani 0.38(3) 1 d P A 2
H46D H 1.2480 1.0151 0.2685 0.146 Uiso 0.38(3) 1 calc PR A 2
H46E H 1.3764 1.0337 0.2109 0.146 Uiso 0.38(3) 1 calc PR A 2
H46F H 1.4245 0.9552 0.2800 0.146 Uiso 0.38(3) 1 calc PR A 2
C48' C 1.434(5) 0.475(4) 0.681(2) 0.100(9) Uani 0.51(2) 1 d P B 2
H48D H 1.3170 0.4472 0.6867 0.150 Uiso 0.51(2) 1 calc PR B 2
H48E H 1.4611 0.5610 0.6980 0.150 Uiso 0.51(2) 1 calc PR B 2
H48F H 1.5193 0.4329 0.7122 0.150 Uiso 0.51(2) 1 calc PR B 2
C50' C 0.543(6) 0.463(4) 0.300(3) 0.123(11) Uani 0.53(3) 1 d P C 2
H50D H 0.4341 0.4296 0.2629 0.184 Uiso 0.53(3) 1 calc PR C 2
H50E H 0.5616 0.4181 0.3441 0.184 Uiso 0.53(3) 1 calc PR C 2
H50F H 0.6404 0.4581 0.2735 0.184 Uiso 0.53(3) 1 calc PR C 2
C52' C 0.674(11) 0.001(8) 0.528(5) 0.156(15) Uani 0.38(3) 1 d P D 2
H52D H 0.6778 -0.0708 0.4928 0.235 Uiso 0.38(3) 1 calc PR D 2
H52E H 0.5985 -0.0178 0.5638 0.235 Uiso 0.38(3) 1 calc PR D 2
H52F H 0.7919 0.0314 0.5590 0.235 Uiso 0.38(3) 1 calc PR D 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
_geom_angle_publ_flag
O2 Zn1 O6 103.8(4) . . ?
O2 Zn1 O7 104.1(4) . . ?
O6 Zn1 O7 109.6(4) . . ?
O2 Zn1 N4 149.2(4) . . ?
O6 Zn1 N4 85.0(4) . . ?
O7 Zn1 N4 100.3(4) . . ?
O2 Zn1 O4 83.2(4) . . ?
O6 Zn1 O4 143.6(4) . . ?
O7 Zn1 O4 102.8(5) . . ?
N4 Zn1 O4 73.2(4) . . ?
O5 Zn2 O3 104.2(4) 1_545 . ?
O5 Zn2 O8 104.9(4) 1_545 . ?
O3 Zn2 O8 106.5(5) . . ?
O5 Zn2 N2 147.0(4) 1_545 . ?
O3 Zn2 N2 85.6(4) . . ?
O8 Zn2 N2 102.2(5) . . ?
O5 Zn2 O1 81.7(4) 1_545 . ?
O3 Zn2 O1 149.2(4) . . ?
O8 Zn2 O1 100.9(5) . . ?
N2 Zn2 O1 74.9(4) . . ?
C1 N1 N2 119.6(10) . . ?
C1 N1 H1 120.2 . . ?
N2 N1 H1 120.2 . . ?
C8 N2 N1 119.1(13) . . ?
C8 N2 Zn2 127.4(11) . . ?
N1 N2 Zn2 112.6(8) . . ?
C23 N3 N4 115.9(12) . . ?
C23 N3 H3 122.0 . . ?
N4 N3 H3 122.0 . . ?
C30 N4 N3 116.3(12) . . ?
C30 N4 Zn1 127.7(10) . . ?
N3 N4 Zn1 115.0(7) . . ?
C1 O1 Zn2 110.4(10) . . ?
C3 O2 Zn1 132.0(9) . . ?
C10 O3 Zn2 129.9(8) . . ?
C23 O4 Zn1 114.6(10) . . ?
C25 O5 Zn2 130.9(10) . 1_565 ?
C32 O6 Zn1 128.1(8) . . ?
C45 O7 Zn1 128.1(10) . . ?
C45 O7 H7 110.6 . . ?
Zn1 O7 H7 114.6 . . ?
C47 O8 Zn2 125.7(12) . . ?
C47 O8 H8 111.2 . . ?
Zn2 O8 H8 115.1 . . ?
C49 O9 H9 109.5 . . ?
C51 O10 H10 109.5 . . ?
O1 C1 N1 119.9(13) . . ?
O1 C1 C2 116.8(12) . . ?
N1 C1 C2 123.2(11) . . ?
C7 C2 C1 124.6(11) . . ?
C7 C2 C3 115.2(11) . . ?
C1 C2 C3 117.3(12) . . ?
O2 C3 C4 124.5(13) . . ?
O2 C3 C2 118.5(13) . . ?
C4 C3 C2 116.6(13) . . ?
C5 C4 C3 120.8(16) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C4 C5 C6 124.1(17) . . ?
C4 C5 H5 117.9 . . ?
C6 C5 H5 117.9 . . ?
C5 C6 C7 117.3(16) . . ?
C5 C6 H6 121.4 . . ?
C7 C6 H6 121.4 . . ?
C2 C7 C6 125.2(13) . . ?
C2 C7 H7A 117.4 . . ?
C6 C7 H7A 117.4 . . ?
N2 C8 C9 125.8(15) . . ?
N2 C8 H8A 117.1 . . ?
C9 C8 H8A 117.1 . . ?
C14 C9 C8 117.2(14) . . ?
C14 C9 C10 120.7(14) . . ?
C8 C9 C10 122.0(14) . . ?
O3 C10 C9 121.6(12) . . ?
O3 C10 C11 122.6(11) . . ?
C9 C10 C11 115.6(12) . . ?
C12 C11 C10 119.4(12) . . ?
C12 C11 C15 121.5(13) . . ?
C10 C11 C15 119.0(12) . . ?
C11 C12 C13 125.0(13) . . ?
C11 C12 H12 117.5 . . ?
C13 C12 H12 117.5 . . ?
C14 C13 C12 114.7(13) . . ?
C14 C13 C19 125.8(13) . . ?
C12 C13 C19 119.4(13) . . ?
C13 C14 C9 124.3(14) . . ?
C13 C14 H14 117.9 . . ?
C9 C14 H14 117.9 . . ?
C16 C15 C17 110(2) . . ?
C16 C15 C11 111.2(18) . . ?
C17 C15 C11 108.7(16) . . ?
C16 C15 C18 111.6(17) . . ?
C17 C15 C18 104.9(17) . . ?
C11 C15 C18 110.7(16) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C21 C19 C13 107.7(13) . . ?
C21 C19 C20 112.7(16) . . ?
C13 C19 C20 111.4(14) . . ?
C21 C19 C22 106.6(15) . . ?
C13 C19 C22 111.0(13) . . ?
C20 C19 C22 107.4(13) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O4 C23 N3 118.3(15) . . ?
O4 C23 C24 119.9(13) . . ?
N3 C23 C24 121.6(15) . . ?
C29 C24 C23 123.7(14) . . ?
C29 C24 C25 114.3(14) . . ?
C23 C24 C25 118.9(13) . . ?
O5 C25 C26 122.2(15) . . ?
O5 C25 C24 118.4(15) . . ?
C26 C25 C24 118.6(14) . . ?
C27 C26 C25 121.1(18) . . ?
C27 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
C26 C27 C28 122.1(19) . . ?
C26 C27 H27 118.9 . . ?
C28 C27 H27 118.9 . . ?
C29 C28 C27 119.3(16) . . ?
C29 C28 H28 120.4 . . ?
C27 C28 H28 120.4 . . ?
C28 C29 C24 122.9(15) . . ?
C28 C29 H29 118.5 . . ?
C24 C29 H29 118.5 . . ?
N4 C30 C31 121.6(13) . . ?
N4 C30 H30 119.2 . . ?
C31 C30 H30 119.2 . . ?
C32 C31 C30 125.7(12) . . ?
C32 C31 C36 119.4(14) . . ?
C30 C31 C36 114.9(14) . . ?
O6 C32 C31 120.3(13) . . ?
O6 C32 C33 120.1(11) . . ?
C31 C32 C33 119.6(11) . . ?
C34 C33 C32 116.9(12) . . ?
C34 C33 C37 120.6(13) . . ?
C32 C33 C37 122.5(11) . . ?
C33 C34 C35 125.6(13) . . ?
C33 C34 H34 117.2 . . ?
C35 C34 H34 117.2 . . ?
C36 C35 C34 117.6(12) . . ?
C36 C35 C41 122.3(14) . . ?
C34 C35 C41 120.1(14) . . ?
C35 C36 C31 120.8(15) . . ?
C35 C36 H36 119.6 . . ?
C31 C36 H36 119.6 . . ?
C39 C37 C40 108.0(16) . . ?
C39 C37 C33 110.7(15) . . ?
C40 C37 C33 114.4(13) . . ?
C39 C37 C38 107.6(15) . . ?
C40 C37 C38 105.3(16) . . ?
C33 C37 C38 110.6(14) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C35 109.8(15) . . ?
C42 C41 C43 113.5(16) . . ?
C35 C41 C43 108.6(14) . . ?
C42 C41 C44 105.9(17) . . ?
C35 C41 C44 112.2(14) . . ?
C43 C41 C44 106.8(16) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O7 C45 C46 115.4(19) . . ?
O7 C45 C46' 115(3) . . ?
C46 C45 C46' 128(3) . . ?
O7 C45 H45A 108.4 . . ?
C46 C45 H45A 108.4 . . ?
C46' C45 H45A 67.9 . . ?
O7 C45 H45B 108.4 . . ?
C46 C45 H45B 108.4 . . ?
C46' C45 H45B 40.1 . . ?
H45A C45 H45B 107.5 . . ?
O7 C45 H45C 109.1 . . ?
C46 C45 H45C 43.6 . . ?
C46' C45 H45C 105.2 . . ?
H45A C45 H45C 140.9 . . ?
H45B C45 H45C 70.4 . . ?
O7 C45 H45D 109.6 . . ?
C46 C45 H45D 64.7 . . ?
C46' C45 H45D 110.4 . . ?
H45A C45 H45D 48.3 . . ?
H45B C45 H45D 140.1 . . ?
H45C C45 H45D 107.5 . . ?
O8 C47 C48' 115(2) . . ?
O8 C47 C48 115(2) . . ?
C48' C47 C48 128(3) . . ?
O8 C47 H47C 108.5 . . ?
C48' C47 H47C 65.4 . . ?
C48 C47 H47C 108.5 . . ?
O8 C47 H47D 108.4 . . ?
C48' C47 H47D 42.6 . . ?
C48 C47 H47D 108.5 . . ?
H47C C47 H47D 107.5 . . ?
O8 C47 H47A 106.8 . . ?
C48' C47 H47A 108.0 . . ?
C48 C47 H47A 44.8 . . ?
H47C C47 H47A 143.2 . . ?
H47D C47 H47A 70.4 . . ?
O8 C47 H47B 109.4 . . ?
C48' C47 H47B 109.6 . . ?
C48 C47 H47B 63.1 . . ?
H47C C47 H47B 50.1 . . ?
H47D C47 H47B 140.8 . . ?
H47A C47 H47B 107.4 . . ?
O9 C49 C50 116(3) . . ?
O9 C49 C50' 116(3) . . ?
C50 C49 C50' 123(3) . . ?
O9 C49 H49A 108.2 . . ?
C50 C49 H49A 108.2 . . ?
C50' C49 H49A 74.1 . . ?
O9 C49 H49B 108.2 . . ?
C50 C49 H49B 108.2 . . ?
C50' C49 H49B 33.5 . . ?
H49A C49 H49B 107.4 . . ?
O9 C49 H49C 107.6 . . ?
C50 C49 H49C 23.5 . . ?
C50' C49 H49C 117.2 . . ?
H49A C49 H49C 130.7 . . ?
H49B C49 H49C 92.2 . . ?
O9 C49 H49D 105.7 . . ?
C50 C49 H49D 83.6 . . ?
C50' C49 H49D 101.9 . . ?
H49A C49 H49D 30.1 . . ?
H49B C49 H49D 133.3 . . ?
H49C C49 H49D 107.1 . . ?
O10 C51 C52' 116(4) . . ?
O10 C51 C52 116(3) . . ?
C52' C51 C52 128(5) . . ?
O10 C51 H51A 108.4 . . ?
C52' C51 H51A 54.2 . . ?
C52 C51 H51A 108.4 . . ?
O10 C51 H51B 108.4 . . ?
C52' C51 H51B 53.7 . . ?
C52 C51 H51B 108.4 . . ?
H51A C51 H51B 107.4 . . ?
O10 C51 H51C 99.8 . . ?
C52' C51 H51C 91.7 . . ?
C52 C51 H51C 79.4 . . ?
H51A C51 H51C 142.7 . . ?
H51B C51 H51C 38.7 . . ?
O10 C51 H51D 106.2 . . ?
C52' C51 H51D 129.4 . . ?
C52 C51 H51D 28.0 . . ?
H51A C51 H51D 88.1 . . ?
H51B C51 H51D 134.6 . . ?
H51C C51 H51D 107.2 . . ?
C45 C46 H45C 39.2 . . ?
C45 C46 H45D 38.4 . . ?
H45C C46 H45D 77.1 . . ?
C45 C46 H46A 109.5 . . ?
H45C C46 H46A 148.6 . . ?
H45D C46 H46A 71.6 . . ?
C45 C46 H46B 109.5 . . ?
H45C C46 H46B 86.2 . . ?
H45D C46 H46B 118.0 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H45C C46 H46C 89.3 . . ?
H45D C46 H46C 129.1 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C47 C48 H47A 39.5 . . ?
C47 C48 H47B 38.8 . . ?
H47A C48 H47B 78.0 . . ?
C47 C48 H48A 109.5 . . ?
H47A C48 H48A 126.4 . . ?
H47B C48 H48A 90.4 . . ?
C47 C48 H48B 109.5 . . ?
H47A C48 H48B 121.3 . . ?
H47B C48 H48B 85.7 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H47A C48 H48C 70.0 . . ?
H47B C48 H48C 148.0 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C49 C50 H49C 31.2 . . ?
C49 C50 H50A 109.5 . . ?
H49C C50 H50A 133.2 . . ?
C49 C50 H50B 109.5 . . ?
H49C C50 H50B 80.9 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H49C C50 H50C 109.2 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C51 C52 H51D 34.1 . . ?
C51 C52 H52A 109.5 . . ?
H51D C52 H52A 76.2 . . ?
C51 C52 H52B 109.5 . . ?
H51D C52 H52B 129.9 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H51D C52 H52C 115.1 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C45 C46' H46D 109.5 . . ?
C45 C46' H46E 109.5 . . ?
H46D C46' H46E 109.5 . . ?
C45 C46' H46F 109.5 . . ?
H46D C46' H46F 109.5 . . ?
H46E C46' H46F 109.5 . . ?
C47 C48' H48D 109.5 . . ?
C47 C48' H48E 109.5 . . ?
H48D C48' H48E 109.5 . . ?
C47 C48' H48F 109.5 . . ?
H48D C48' H48F 109.5 . . ?
H48E C48' H48F 109.5 . . ?
C49 C50' H50D 109.5 . . ?
C49 C50' H50E 109.5 . . ?
H50D C50' H50E 109.5 . . ?
C49 C50' H50F 109.5 . . ?
H50D C50' H50F 109.5 . . ?
H50E C50' H50F 109.5 . . ?
C51 C52' H52D 109.5 . . ?
C51 C52' H52E 109.5 . . ?
H52D C52' H52E 109.5 . . ?
C51 C52' H52F 109.5 . . ?
H52D C52' H52F 109.5 . . ?
H52E C52' H52F 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 O2 1.924(9) . ?
Zn1 O6 1.965(8) . ?
Zn1 O7 2.025(10) . ?
Zn1 N4 2.054(11) . ?
Zn1 O4 2.197(10) . ?
Zn2 O5 1.945(9) 1_545 ?
Zn2 O3 1.955(9) . ?
Zn2 O8 2.025(13) . ?
Zn2 N2 2.067(12) . ?
Zn2 O1 2.249(11) . ?
N1 C1 1.308(16) . ?
N1 N2 1.386(14) . ?
N1 H1 0.8600 . ?
N2 C8 1.252(18) . ?
N3 C23 1.344(17) . ?
N3 N4 1.378(15) . ?
N3 H3 0.8600 . ?
N4 C30 1.332(16) . ?
O1 C1 1.278(15) . ?
O2 C3 1.338(17) . ?
O3 C10 1.299(15) . ?
O4 C23 1.236(19) . ?
O5 C25 1.327(17) . ?
O5 Zn2 1.945(9) 1_565 ?
O6 C32 1.347(13) . ?
O7 C45 1.442(19) . ?
O7 H7 0.8200 . ?
O8 C47 1.45(2) . ?
O8 H8 0.8200 . ?
O9 C49 1.43(2) . ?
O9 H9 0.8200 . ?
O10 C51 1.43(3) . ?
O10 H10 0.8200 . ?
C1 C2 1.441(17) . ?
C2 C7 1.348(18) . ?
C2 C3 1.538(18) . ?
C3 C4 1.40(2) . ?
C4 C5 1.34(2) . ?
C4 H4 0.9300 . ?
C5 C6 1.35(2) . ?
C5 H5 0.9300 . ?
C6 C7 1.38(2) . ?
C6 H6 0.9300 . ?
C7 H7A 0.9300 . ?
C8 C9 1.43(2) . ?
C8 H8A 0.9300 . ?
C9 C14 1.41(2) . ?
C9 C10 1.453(18) . ?
C10 C11 1.459(17) . ?
C11 C12 1.357(18) . ?
C11 C15 1.54(2) . ?
C12 C13 1.459(18) . ?
C12 H12 0.9300 . ?
C13 C14 1.349(19) . ?
C13 C19 1.51(2) . ?
C14 H14 0.9300 . ?
C15 C16 1.48(3) . ?
C15 C17 1.52(3) . ?
C15 C18 1.55(3) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C21 1.50(2) . ?
C19 C20 1.52(2) . ?
C19 C22 1.56(2) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.43(2) . ?
C24 C29 1.399(19) . ?
C24 C25 1.51(2) . ?
C25 C26 1.37(2) . ?
C26 C27 1.35(2) . ?
C26 H26 0.9300 . ?
C27 C28 1.37(2) . ?
C27 H27 0.9300 . ?
C28 C29 1.35(2) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 C31 1.418(19) . ?
C30 H30 0.9300 . ?
C31 C32 1.416(19) . ?
C31 C36 1.452(18) . ?
C32 C33 1.418(18) . ?
C33 C34 1.374(17) . ?
C33 C37 1.54(2) . ?
C34 C35 1.40(2) . ?
C34 H34 0.9300 . ?
C35 C36 1.34(2) . ?
C35 C41 1.530(18) . ?
C36 H36 0.9300 . ?
C37 C39 1.49(2) . ?
C37 C40 1.51(2) . ?
C37 C38 1.56(2) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 C42 1.46(3) . ?
C41 C43 1.54(3) . ?
C41 C44 1.55(2) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 C46 1.52(3) . ?
C45 C46' 1.53(6) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 H45C 0.9700 . ?
C45 H45D 0.9700 . ?
C47 C48' 1.52(4) . ?
C47 C48 1.52(4) . ?
C47 H47C 0.9700 . ?
C47 H47D 0.9700 . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C49 C50 1.53(5) . ?
C49 C50' 1.53(5) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 H49C 0.9700 . ?
C49 H49D 0.9700 . ?
C51 C52' 1.52(8) . ?
C51 C52 1.53(4) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 H51C 0.9700 . ?
C51 H51D 0.9700 . ?
C46 H45C 1.0579 . ?
C46 H45D 1.4130 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C48 H47A 1.0733 . ?
C48 H47B 1.3816 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C50 H49C 0.7445 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C52 H51D 0.8130 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C46' H46D 0.9600 . ?
C46' H46E 0.9600 . ?
C46' H46F 0.9600 . ?
C48' H48D 0.9600 . ?
C48' H48E 0.9600 . ?
C48' H48F 0.9600 . ?
C50' H50D 0.9600 . ?
C50' H50E 0.9600 . ?
C50' H50F 0.9600 . ?
C52' H52D 0.9600 . ?
C52' H52E 0.9600 . ?
C52' H52F 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
C1 N1 N2 C8 -177.3(13) . . . . ?
C1 N1 N2 Zn2 13.1(14) . . . . ?
O5 Zn2 N2 C8 131.8(12) 1_545 . . . ?
O3 Zn2 N2 C8 22.4(12) . . . . ?
O8 Zn2 N2 C8 -83.5(13) . . . . ?
O1 Zn2 N2 C8 178.3(13) . . . . ?
O5 Zn2 N2 N1 -59.7(12) 1_545 . . . ?
O3 Zn2 N2 N1 -169.0(8) . . . . ?
O8 Zn2 N2 N1 85.1(8) . . . . ?
O1 Zn2 N2 N1 -13.1(7) . . . . ?
C23 N3 N4 C30 175.8(12) . . . . ?
C23 N3 N4 Zn1 -14.8(14) . . . . ?
O2 Zn1 N4 C30 -135.9(11) . . . . ?
O6 Zn1 N4 C30 -27.1(11) . . . . ?
O7 Zn1 N4 C30 82.0(11) . . . . ?
O4 Zn1 N4 C30 -177.6(11) . . . . ?
O2 Zn1 N4 N3 56.1(12) . . . . ?
O6 Zn1 N4 N3 164.9(8) . . . . ?
O7 Zn1 N4 N3 -86.0(9) . . . . ?
O4 Zn1 N4 N3 14.4(8) . . . . ?
O5 Zn2 O1 C1 169.6(10) 1_545 . . . ?
O3 Zn2 O1 C1 65.8(12) . . . . ?
O8 Zn2 O1 C1 -86.7(10) . . . . ?
N2 Zn2 O1 C1 13.1(9) . . . . ?
O6 Zn1 O2 C3 76.5(13) . . . . ?
O7 Zn1 O2 C3 -38.3(13) . . . . ?
N4 Zn1 O2 C3 -179.8(11) . . . . ?
O4 Zn1 O2 C3 -139.8(13) . . . . ?
O5 Zn2 O3 C10 -179.1(11) 1_545 . . . ?
O8 Zn2 O3 C10 70.3(12) . . . . ?
N2 Zn2 O3 C10 -31.1(12) . . . . ?
O1 Zn2 O3 C10 -81.4(14) . . . . ?
O2 Zn1 O4 C23 -173.6(12) . . . . ?
O6 Zn1 O4 C23 -69.5(13) . . . . ?
O7 Zn1 O4 C23 83.4(12) . . . . ?
N4 Zn1 O4 C23 -13.7(11) . . . . ?
O2 Zn1 O6 C32 -172.6(10) . . . . ?
O7 Zn1 O6 C32 -61.8(11) . . . . ?
N4 Zn1 O6 C32 37.4(10) . . . . ?
O4 Zn1 O6 C32 90.0(11) . . . . ?
O2 Zn1 O7 C45 161.9(15) . . . . ?
O6 Zn1 O7 C45 51.3(16) . . . . ?
N4 Zn1 O7 C45 -37.0(15) . . . . ?
O4 Zn1 O7 C45 -112.0(15) . . . . ?
O5 Zn2 O8 C47 -160.9(13) 1_545 . . . ?
O3 Zn2 O8 C47 -50.8(14) . . . . ?
N2 Zn2 O8 C47 38.1(14) . . . . ?
O1 Zn2 O8 C47 114.9(14) . . . . ?
Zn2 O1 C1 N1 -10.8(16) . . . . ?
Zn2 O1 C1 C2 174.0(10) . . . . ?
N2 N1 C1 O1 -0.8(19) . . . . ?
N2 N1 C1 C2 174.1(12) . . . . ?
O1 C1 C2 C7 -16(2) . . . . ?
N1 C1 C2 C7 168.8(16) . . . . ?
O1 C1 C2 C3 -175.8(13) . . . . ?
N1 C1 C2 C3 9(2) . . . . ?
Zn1 O2 C3 C4 -17(2) . . . . ?
Zn1 O2 C3 C2 170.2(9) . . . . ?
C7 C2 C3 O2 -177.1(14) . . . . ?
C1 C2 C3 O2 -15.6(19) . . . . ?
C7 C2 C3 C4 9(2) . . . . ?
C1 C2 C3 C4 170.8(14) . . . . ?
O2 C3 C4 C5 -179.5(16) . . . . ?
C2 C3 C4 C5 -6(2) . . . . ?
C3 C4 C5 C6 4(3) . . . . ?
C4 C5 C6 C7 -4(3) . . . . ?
C1 C2 C7 C6 -170.3(17) . . . . ?
C3 C2 C7 C6 -10(3) . . . . ?
C5 C6 C7 C2 8(3) . . . . ?
N1 N2 C8 C9 -178.8(12) . . . . ?
Zn2 N2 C8 C9 -11(2) . . . . ?
N2 C8 C9 C14 173.4(15) . . . . ?
N2 C8 C9 C10 -4(2) . . . . ?
Zn2 O3 C10 C9 27.3(19) . . . . ?
Zn2 O3 C10 C11 -157.6(10) . . . . ?
C14 C9 C10 O3 179.3(13) . . . . ?
C8 C9 C10 O3 -3(2) . . . . ?
C14 C9 C10 C11 3.9(19) . . . . ?
C8 C9 C10 C11 -178.7(13) . . . . ?
O3 C10 C11 C12 179.2(14) . . . . ?
C9 C10 C11 C12 -5.5(19) . . . . ?
O3 C10 C11 C15 2(2) . . . . ?
C9 C10 C11 C15 177.1(15) . . . . ?
C10 C11 C12 C13 6(2) . . . . ?
C15 C11 C12 C13 -176.4(16) . . . . ?
C11 C12 C13 C14 -5(2) . . . . ?
C11 C12 C13 C19 178.9(15) . . . . ?
C12 C13 C14 C9 3(2) . . . . ?
C19 C13 C14 C9 179.0(15) . . . . ?
C8 C9 C14 C13 179.6(14) . . . . ?
C10 C9 C14 C13 -3(2) . . . . ?
C12 C11 C15 C16 125(2) . . . . ?
C10 C11 C15 C16 -58(2) . . . . ?
C12 C11 C15 C17 -114.5(19) . . . . ?
C10 C11 C15 C17 63(2) . . . . ?
C12 C11 C15 C18 0(3) . . . . ?
C10 C11 C15 C18 177.5(16) . . . . ?
C14 C13 C19 C21 -107.0(18) . . . . ?
C12 C13 C19 C21 68.9(19) . . . . ?
C14 C13 C19 C20 128.9(17) . . . . ?
C12 C13 C19 C20 -55.1(19) . . . . ?
C14 C13 C19 C22 9(2) . . . . ?
C12 C13 C19 C22 -174.8(14) . . . . ?
Zn1 O4 C23 N3 10.4(19) . . . . ?
Zn1 O4 C23 C24 -174.3(11) . . . . ?
N4 N3 C23 O4 2(2) . . . . ?
N4 N3 C23 C24 -172.9(13) . . . . ?
O4 C23 C24 C29 18(3) . . . . ?
N3 C23 C24 C29 -167.1(15) . . . . ?
O4 C23 C24 C25 176.5(15) . . . . ?
N3 C23 C24 C25 -8(2) . . . . ?
Zn2 O5 C25 C26 24(2) 1_565 . . . ?
Zn2 O5 C25 C24 -166.3(10) 1_565 . . . ?
C29 C24 C25 O5 177.5(14) . . . . ?
C23 C24 C25 O5 17(2) . . . . ?
C29 C24 C25 C26 -12(2) . . . . ?
C23 C24 C25 C26 -173.0(16) . . . . ?
O5 C25 C26 C27 175.7(16) . . . . ?
C24 C25 C26 C27 6(3) . . . . ?
C25 C26 C27 C28 -1(3) . . . . ?
C26 C27 C28 C29 4(3) . . . . ?
C27 C28 C29 C24 -12(3) . . . . ?
C23 C24 C29 C28 175.1(17) . . . . ?
C25 C24 C29 C28 15(2) . . . . ?
N3 N4 C30 C31 177.8(11) . . . . ?
Zn1 N4 C30 C31 10.0(18) . . . . ?
N4 C30 C31 C32 12(2) . . . . ?
N4 C30 C31 C36 -171.6(11) . . . . ?
Zn1 O6 C32 C31 -30.1(16) . . . . ?
Zn1 O6 C32 C33 152.2(9) . . . . ?
C30 C31 C32 O6 -2.4(19) . . . . ?
C36 C31 C32 O6 -178.9(11) . . . . ?
C30 C31 C32 C33 175.4(12) . . . . ?
C36 C31 C32 C33 -1.2(18) . . . . ?
O6 C32 C33 C34 -179.1(11) . . . . ?
C31 C32 C33 C34 3.1(18) . . . . ?
O6 C32 C33 C37 0(2) . . . . ?
C31 C32 C33 C37 -178.2(12) . . . . ?
C32 C33 C34 C35 -2(2) . . . . ?
C37 C33 C34 C35 179.7(14) . . . . ?
C33 C34 C35 C36 -2(2) . . . . ?
C33 C34 C35 C41 175.9(14) . . . . ?
C34 C35 C36 C31 4(2) . . . . ?
C41 C35 C36 C31 -173.8(13) . . . . ?
C32 C31 C36 C35 -2.7(19) . . . . ?
C30 C31 C36 C35 -179.6(13) . . . . ?
C34 C33 C37 C39 115.8(16) . . . . ?
C32 C33 C37 C39 -62.9(19) . . . . ?
C34 C33 C37 C40 -6(2) . . . . ?
C32 C33 C37 C40 174.9(14) . . . . ?
C34 C33 C37 C38 -125.1(15) . . . . ?
C32 C33 C37 C38 56.2(19) . . . . ?
C36 C35 C41 C42 110.4(19) . . . . ?
C34 C35 C41 C42 -68(2) . . . . ?
C36 C35 C41 C43 -124.9(17) . . . . ?
C34 C35 C41 C43 57(2) . . . . ?
C36 C35 C41 C44 -7(2) . . . . ?
C34 C35 C41 C44 174.9(15) . . . . ?
Zn1 O7 C45 C46 -73(2) . . . . ?
Zn1 O7 C45 C46' 91(3) . . . . ?
Zn2 O8 C47 C48' 75(2) . . . . ?
Zn2 O8 C47 C48 -93(2) . . . . ?
