#------------------------------------------------------------------------------
#$Date: 2021-04-16 12:35:43 +0300 (Fri, 16 Apr 2021) $
#$Revision: 264252 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/18/1561869.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_1561869
loop_
_publ_author_name
'Moradpour, Tahereh'
'Abbasi, Alireza'
'Van Hecke, Kristof'
_publ_section_title
;
 A nanoporous 3D zinc(II) metal--organic framework for selective
 absorption of benzaldehyde and formaldehyde
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              36
_journal_page_last               41
_journal_paper_doi               10.1016/j.jssc.2015.04.013
_journal_volume                  228
_journal_year                    2015
_chemical_formula_moiety         'C48 H30 N12 O15 Zn4, C3 H7 N O, 6(O)'
_chemical_formula_sum            'C51 H37 N13 O22 Zn4'
_chemical_formula_weight         1445.50
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 97.836(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.0338(8)
_cell_length_b                   26.3415(7)
_cell_length_c                   27.5327(7)
_cell_measurement_reflns_used    8803
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.3660
_cell_measurement_theta_min      3.7090
_cell_volume                     18704.8(9)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
olex2.solve (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, in preparation, 2011)
;
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 10.4839
_diffrn_measured_fraction_theta_full 0.9982
_diffrn_measured_fraction_theta_max 0.9982
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -70.00   16.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.8048   95.0000 -154.0000 86

#__ type_ start__ end____ width___ exp.time_
  2 omega  -83.00   -8.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.5000   95.0000   84.0000 75

#__ type_ start__ end____ width___ exp.time_
  3 omega  102.00  157.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.1316   95.0000   25.0000 55

#__ type_ start__ end____ width___ exp.time_
  4 omega  107.00  135.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.1316   95.0000   84.0000 28

#__ type_ start__ end____ width___ exp.time_
  5 omega   50.00   95.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.1316  -95.0000   95.0000 45

#__ type_ start__ end____ width___ exp.time_
  6 omega   28.00  109.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.1316  -95.0000  154.0000 81

#__ type_ start__ end____ width___ exp.time_
  7 omega   69.00   94.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       41.8048 -125.0000  -90.0000 25

#__ type_ start__ end____ width___ exp.time_
  8 omega -122.00  -80.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.5000  -94.0000  -30.0000 42

#__ type_ start__ end____ width___ exp.time_
  9 omega -112.00  -87.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.5000  -94.0000  120.0000 25

#__ type_ start__ end____ width___ exp.time_
 10 omega   34.00   76.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.1316  -30.0000  150.0000 42

#__ type_ start__ end____ width___ exp.time_
 11 omega   58.00  138.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.1316  -61.0000  -60.0000 80

#__ type_ start__ end____ width___ exp.time_
 12 omega   46.00   72.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.1316  -30.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
 13 omega   29.00  100.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.1316  -94.0000  -60.0000 71

#__ type_ start__ end____ width___ exp.time_
 14 omega   36.00   80.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.1316  -30.0000   30.0000 44
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0332782000
_diffrn_orient_matrix_UB_12      0.0476111000
_diffrn_orient_matrix_UB_13      0.0050179000
_diffrn_orient_matrix_UB_21      -0.0470000000
_diffrn_orient_matrix_UB_22      -0.0265241000
_diffrn_orient_matrix_UB_23      -0.0294631000
_diffrn_orient_matrix_UB_31      -0.0157706000
_diffrn_orient_matrix_UB_32      -0.0212135000
_diffrn_orient_matrix_UB_33      0.0479584000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_av_unetI/netI     0.0585
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            17701
_diffrn_reflns_theta_full        70.07
_diffrn_reflns_theta_max         70.07
_diffrn_reflns_theta_min         3.36
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.655
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84301
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.027
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             5840
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.910
_refine_diff_density_min         -0.797
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     813
_refine_ls_number_reflns         17701
_refine_ls_number_restraints     90
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0826
_refine_ls_R_factor_gt           0.0625
_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)+(0.1195P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1798
_refine_ls_wR_factor_ref         0.1946
_reflns_number_gt                11914
_reflns_number_total             17701
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2015-228-36.cif
_cod_data_source_block           final
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1561869
_chemical_oxdiff_formula         'C24 H15 N6 O6 Zn1'
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
 N13 \\sim C49 \\sim C50 \\sim C51 \\sim O14: within 1.7A with sigma of 0.01 
 and sigma for terminal atoms of 0.02
 Uanis(N13) \\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(C50) \\sim Ueq, Uanis(C51)
 \\sim Ueq, Uanis(O14) \\sim Ueq: with sigma of 0.01 and sigma for terminal 
 atoms of 0.02
 Uanis(O13) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
 Uanis(O25) \\sim Ueq: with sigma of 0.03 and sigma for terminal atoms of 0.06
 Uanis(O26) \\sim Ueq: with sigma of 0.03 and sigma for terminal atoms of 0.06
 Uanis(O29) \\sim Ueq: with sigma of 0.03 and sigma for terminal atoms of 0.06
 Uanis(O32) \\sim Ueq: with sigma of 0.03 and sigma for terminal atoms of 0.06
 Uanis(O33) \\sim Ueq: with sigma of 0.03 and sigma for terminal atoms of 0.06
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C11(H11), C12(H12), C14(H14), C15(H15),
 C18(H18), C19(H19), C21(H21), C22(H22), C26(H26), C27(H27), C29(H29), C30(H30),
 C33(H33), C34(H34), C36(H36), C37(H37), C43(H43), C44(H44), C46(H46),
 C47(H47), C51(H51), N1(H1), N4(H4A), N5(H5), N6(H6A), N7(H7A), N11(H11A)
3.b Idealised Me refined as rotating group:
 C49(H49A,H49B,H49C), C50(H50A,H50B,H50C)
;
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.79067(18) 0.31630(17) 0.14808(16) 0.0524(11) Uani 1 1 d . . .
C2 C 0.83598(19) 0.34219(17) 0.13135(16) 0.0547(12) Uani 1 1 d . . .
C3 C 0.8638(2) 0.3203(2) 0.0978(2) 0.082(2) Uani 1 1 d . . .
H3 H 0.8547 0.2873 0.0858 0.098 Uiso 1 1 calc R . .
C4 C 0.9048(2) 0.3455(2) 0.0813(2) 0.092(2) Uani 1 1 d . . .
H4 H 0.9235 0.3300 0.0579 0.110 Uiso 1 1 calc R . .
C5 C 0.9184(2) 0.39411(19) 0.09934(17) 0.0625(14) Uani 1 1 d . . .
C6 C 0.8909(2) 0.41562(18) 0.13403(18) 0.0629(14) Uani 1 1 d . . .
H6 H 0.9003 0.4481 0.1472 0.075 Uiso 1 1 calc R . .
C7 C 0.84967(18) 0.38955(17) 0.14933(15) 0.0528(11) Uani 1 1 d . . .
H7 H 0.8306 0.4047 0.1726 0.063 Uiso 1 1 calc R . .
C8 C 0.9891(2) 0.4169(2) 0.04985(18) 0.0725(17) Uani 1 1 d . . .
C9 C 0.60244(19) 0.32650(18) 0.14298(15) 0.0559(12) Uani 1 1 d . . .
C10 C 0.5671(2) 0.3539(2) 0.10518(16) 0.0682(15) Uani 1 1 d . . .
C11 C 0.5816(2) 0.4005(2) 0.08818(18) 0.083(2) Uani 1 1 d . . .
H11 H 0.6118 0.4169 0.1042 0.100 Uiso 1 1 calc R . .
C12 C 0.5527(3) 0.4237(2) 0.0482(2) 0.098(3) Uani 1 1 d . . .
H12 H 0.5631 0.4557 0.0369 0.117 Uiso 1 1 calc R . .
C13 C 0.5089(2) 0.4000(2) 0.02481(18) 0.085(2) Uani 1 1 d . . .
C14 C 0.4921(2) 0.3543(2) 0.04385(16) 0.0784(19) Uani 1 1 d . . .
H14 H 0.4607 0.3390 0.0294 0.094 Uiso 1 1 calc R . .
C15 C 0.5213(2) 0.3319(2) 0.08336(16) 0.0700(16) Uani 1 1 d . . .
H15 H 0.5100 0.3008 0.0959 0.084 Uiso 1 1 calc R . .
C16 C 0.65520(19) 0.15954(16) 0.12388(15) 0.0526(11) Uani 1 1 d . . .
C17 C 0.63790(19) 0.11452(18) 0.09253(16) 0.0566(13) Uani 1 1 d . . .
C18 C 0.5907(2) 0.09205(19) 0.0973(2) 0.0716(17) Uani 1 1 d . . .
H18 H 0.5697 0.1060 0.1196 0.086 Uiso 1 1 calc R . .
C19 C 0.5736(2) 0.0498(2) 0.0702(2) 0.082(2) Uani 1 1 d . . .
H19 H 0.5408 0.0353 0.0735 0.099 Uiso 1 1 calc R . .
C20 C 0.6045(2) 0.02835(18) 0.03793(18) 0.0643(15) Uani 1 1 d . . .
C21 C 0.65031(18) 0.05338(18) 0.03080(17) 0.0583(13) Uani 1 1 d . . .
H21 H 0.6701 0.0414 0.0066 0.070 Uiso 1 1 calc R . .
C22 C 0.66672(18) 0.09469(18) 0.05825(17) 0.0594(13) Uani 1 1 d . . .
H22 H 0.6987 0.1103 0.0538 0.071 Uiso 1 1 calc R . .
C23 C 0.5531(2) -0.0495(2) 0.0135(2) 0.0739(18) Uani 1 1 d . . .
C24 C 0.6888(3) 0.3425(2) 0.30050(16) 0.0709(16) Uani 1 1 d . . .
C25 C 0.6636(3) 0.3761(2) 0.33398(16) 0.0766(18) Uani 1 1 d . . .
C26 C 0.6394(3) 0.4190(3) 0.31777(19) 0.087(2) Uani 1 1 d . . .
H26 H 0.6389 0.4287 0.2845 0.104 Uiso 1 1 calc R . .
C27 C 0.6151(3) 0.4495(3) 0.3488(2) 0.099(2) Uani 1 1 d . . .
H27 H 0.5982 0.4798 0.3366 0.119 Uiso 1 1 calc R . .
C28 C 0.6154(2) 0.4363(2) 0.39743(18) 0.0784(18) Uani 1 1 d . . .
C29 C 0.6394(4) 0.3937(3) 0.41409(19) 0.136(4) Uani 1 1 d . . .
H29 H 0.6409 0.3850 0.4477 0.163 Uiso 1 1 calc R . .
C30 C 0.6622(4) 0.3616(3) 0.3826(2) 0.137(4) Uani 1 1 d . . .
H30 H 0.6768 0.3301 0.3942 0.165 Uiso 1 1 calc R . .
C31 C 0.79410(19) 0.15335(18) 0.2378(2) 0.0647(14) Uani 1 1 d . . .
C32 C 0.83405(18) 0.1169(2) 0.2588(2) 0.0651(14) Uani 1 1 d . . .
C33 C 0.8386(2) 0.1064(3) 0.3089(2) 0.0831(19) Uani 1 1 d . . .
H33 H 0.8151 0.1217 0.3280 0.100 Uiso 1 1 calc R . .
C34 C 0.8767(2) 0.0743(3) 0.3312(2) 0.087(2) Uani 1 1 d . . .
H34 H 0.8785 0.0671 0.3652 0.104 Uiso 1 1 calc R . .
C35 C 0.9126(2) 0.0524(2) 0.30386(19) 0.0761(18) Uani 1 1 d . . .
C36 C 0.9061(2) 0.0606(2) 0.25363(18) 0.0701(15) Uani 1 1 d . . .
H36 H 0.9282 0.0439 0.2341 0.084 Uiso 1 1 calc R . .
C37 C 0.86732(19) 0.0931(2) 0.2312(2) 0.0689(15) Uani 1 1 d . . .
H37 H 0.8640 0.0989 0.1969 0.083 Uiso 1 1 calc R . .
C38 C 0.9796(2) 0.0215(2) 0.37037(18) 0.0802(19) Uani 1 1 d . . .
C39 C 0.9943(3) 0.0500(3) 0.4473(2) 0.098(2) Uani 1 1 d . . .
C40 C 1.0491(3) -0.0047(3) 0.4200(2) 0.098(2) Uani 1 1 d . . .
C41 C 0.61366(17) 0.20300(15) 0.28977(15) 0.0442(9) Uani 1 1 d . . .
C42 C 0.58581(16) 0.19226(15) 0.33232(14) 0.0418(9) Uani 1 1 d . . .
C43 C 0.53424(18) 0.20721(15) 0.33358(15) 0.0475(10) Uani 1 1 d . . .
H43 H 0.5159 0.2247 0.3064 0.057 Uiso 1 1 calc R . .
C44 C 0.50985(18) 0.19673(16) 0.37403(16) 0.0525(11) Uani 1 1 d . . .
H44 H 0.4749 0.2069 0.3744 0.063 Uiso 1 1 calc R . .
C45 C 0.53641(19) 0.17130(17) 0.41418(17) 0.0582(13) Uani 1 1 d . . .
C46 C 0.58818(19) 0.1567(2) 0.41343(17) 0.0654(15) Uani 1 1 d . . .
H46 H 0.6068 0.1395 0.4406 0.078 Uiso 1 1 calc R . .
C47 C 0.61173(18) 0.16761(17) 0.37261(16) 0.0547(12) Uani 1 1 d . . .
H47 H 0.6468 0.1579 0.3723 0.066 Uiso 1 1 calc R . .
C48 C 0.5171(2) 0.1234(2) 0.48723(19) 0.0714(17) Uani 1 1 d . . .
C49 C 0.5532(4) 0.0004(3) 0.2045(4) 0.167(4) Uani 1 1 d U . .
H49A H 0.5351 -0.0244 0.1817 0.250 Uiso 1 1 calc R . .
H49B H 0.5517 -0.0106 0.2383 0.250 Uiso 1 1 calc R . .
H49C H 0.5895 0.0028 0.1989 0.250 Uiso 1 1 calc R . .
C50 C 0.5573(3) 0.0949(2) 0.2191(3) 0.092(2) Uani 1 1 d U . .
H50A H 0.5560 0.0951 0.2545 0.138 Uiso 1 1 calc R . .
H50B H 0.5407 0.1257 0.2044 0.138 Uiso 1 1 calc R . .
H50C H 0.5935 0.0938 0.2131 0.138 Uiso 1 1 calc R . .
C51 C 0.4840(3) 0.0542(3) 0.1636(3) 0.107(2) Uani 1 1 d U . .
H51 H 0.4706 0.0874 0.1574 0.128 Uiso 1 1 calc R . .
N1 N 0.95866(19) 0.42313(17) 0.08632(16) 0.0838(17) Uani 1 1 d . . .
H1 H 0.9660 0.4503 0.1046 0.101 Uiso 1 1 calc R . .
N2 N 0.98465(19) 0.37625(16) 0.02170(15) 0.0749(15) Uani 1 1 d . . .
N3 N 1.02281(17) 0.45594(16) 0.04836(15) 0.0729(14) Uani 1 1 d . . .
N4 N 0.4801(2) 0.4173(2) -0.01877(17) 0.105(2) Uani 1 1 d . . .
H4A H 0.4484 0.4052 -0.0251 0.126 Uiso 1 1 calc R . .
N5 N 0.59078(17) -0.01444(16) 0.00907(16) 0.0759(15) Uani 1 1 d . . .
H5 H 0.6089 -0.0195 -0.0152 0.091 Uiso 1 1 calc R . .
N6 N 0.5928(2) 0.4669(2) 0.43019(16) 0.095(2) Uani 1 1 d . . .
H6A H 0.6084 0.4678 0.4606 0.114 Uiso 1 1 calc R . .
N7 N 0.95316(17) 0.0215(2) 0.32369(15) 0.0852(17) Uani 1 1 d . . .
H7A H 0.9634 -0.0012 0.3036 0.102 Uiso 1 1 calc R . .
N8 N 0.96283(19) 0.0506(2) 0.40452(15) 0.0892(18) Uani 1 1 d . . .
N9 N 1.0374(2) 0.0230(2) 0.45787(17) 0.106(2) Uani 1 1 d . . .
N10 N 1.02229(19) -0.0063(2) 0.37452(16) 0.0907(18) Uani 1 1 d . . .
N11 N 0.51075(17) 0.16310(17) 0.45536(15) 0.0748(15) Uani 1 1 d . . .
H11A H 0.4881 0.1863 0.4611 0.090 Uiso 1 1 calc R . .
N12 N 0.55206(17) 0.08764(17) 0.48129(15) 0.0718(14) Uani 1 1 d . . .
N13 N 0.5290(3) 0.0488(2) 0.1966(3) 0.1073(18) Uani 1 1 d U . .
O1 O 0.78214(13) 0.26989(12) 0.13624(11) 0.0605(9) Uani 1 1 d . . .
O2 O 0.76512(13) 0.34184(12) 0.17451(12) 0.0604(9) Uani 1 1 d . . .
O3 O 0.64664(14) 0.34689(13) 0.15657(11) 0.0682(10) Uani 1 1 d . . .
O4 O 0.58780(12) 0.28539(11) 0.15957(10) 0.0502(7) Uani 1 1 d . . .
O5 O 0.62604(13) 0.17298(12) 0.15422(11) 0.0594(9) Uani 1 1 d . . .
O6 O 0.69813(12) 0.17925(12) 0.11908(11) 0.0557(8) Uani 1 1 d . . .
O7 O 0.69764(16) 0.36259(12) 0.26061(11) 0.0667(10) Uani 1 1 d . . .
O8 O 0.6966(2) 0.29704(16) 0.31232(12) 0.1074(18) Uani 1 1 d . . .
O9 O 0.79574(13) 0.16968(13) 0.19460(14) 0.0676(9) Uani 1 1 d . . .
O10 O 0.75912(15) 0.16502(14) 0.26228(18) 0.0920(15) Uani 1 1 d . . .
O11 O 0.58759(11) 0.22114(10) 0.25094(9) 0.0418(6) Uani 1 1 d . . .
O12 O 0.66055(13) 0.19144(15) 0.29306(12) 0.0706(11) Uani 1 1 d . . .
O13 O 0.7917(3) 0.2706(3) 0.2731(3) 0.194(3) Uani 1 1 d U . .
O14 O 0.4603(2) 0.01869(19) 0.1420(2) 0.135(2) Uani 1 1 d U . .
O15 O 0.7600(2) 0.21644(19) 0.35392(18) 0.119(2) Uani 1 1 d . . .
O17 O 0.70014(10) 0.25091(10) 0.21252(9) 0.0394(6) Uani 1 1 d . . .
O21 O 0.3770(2) 0.3668(2) 0.95790(16) 0.121(2) Uani 1 1 d . . .
O25 O 0.4494(6) 0.2639(7) 0.8998(5) 0.347(8) Uani 1 1 d U . .
O26 O 0.7093(6) 0.9123(6) 0.0745(7) 0.397(10) Uani 1 1 d U . .
O29 O 0.8351(8) 0.1279(6) 0.0926(4) 0.385(10) Uani 1 1 d U . .
O32 O 0.7187(6) 0.2335(5) 0.4273(5) 0.297(6) Uani 1 1 d U . .
O33 O 0.8723(4) 0.2309(5) 0.3775(3) 0.257(6) Uani 1 1 d U . .
Zn1 Zn 0.74273(2) 0.21856(2) 0.169810(19) 0.04362(15) Uani 1 1 d . . .
Zn2 Zn 0.70441(2) 0.32245(2) 0.203826(18) 0.04034(15) Uani 1 1 d . . .
Zn3 Zn 0.72724(2) 0.23276(2) 0.283012(19) 0.04658(16) Uani 1 1 d . . .
Zn4 Zn 0.62854(2) 0.232283(19) 0.197710(17) 0.03783(14) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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
O1 C1 C2 118.5(4) . .
O2 C1 C2 116.2(4) . .
O2 C1 O1 125.2(4) . .
C3 C2 C1 121.9(4) . .
C7 C2 C1 118.9(4) . .
C7 C2 C3 119.2(4) . .
C2 C3 H3 119.3 . .
C2 C3 C4 121.4(4) . .
C4 C3 H3 119.3 . .
C3 C4 H4 120.4 . .
C3 C4 C5 119.2(4) . .
C5 C4 H4 120.4 . .
C6 C5 C4 119.2(4) . .
N1 C5 C4 125.2(4) . .
N1 C5 C6 115.6(4) . .
C5 C6 H6 120.0 . .
C7 C6 C5 120.0(4) . .
C7 C6 H6 120.0 . .
C2 C7 C6 120.9(4) . .
C2 C7 H7 119.5 . .
C6 C7 H7 119.5 . .
N2 C8 N1 121.0(4) . .
N2 C8 N3 127.1(4) . .
N3 C8 N1 111.8(4) . .
O3 C9 C10 116.7(4) . .
O4 C9 C10 119.1(4) . .
O4 C9 O3 124.2(4) . .
C11 C10 C9 119.9(4) . .
C15 C10 C9 121.0(4) . .
C15 C10 C11 118.8(5) . .
C10 C11 H11 119.5 . .
C10 C11 C12 121.1(5) . .
C12 C11 H11 119.5 . .
C11 C12 H12 120.2 . .
C13 C12 C11 119.6(5) . .
C13 C12 H12 120.2 . .
C12 C13 C14 119.6(4) . .
C12 C13 N4 124.3(4) . .
N4 C13 C14 116.1(4) . .
C13 C14 H14 120.1 . .
C15 C14 C13 119.8(5) . .
C15 C14 H14 120.1 . .
C10 C15 H15 119.5 . .
C14 C15 C10 120.9(4) . .
C14 C15 H15 119.5 . .
O5 C16 C17 116.4(4) . .
O5 C16 O6 125.6(4) . .
O6 C16 C17 117.9(3) . .
C18 C17 C16 119.0(4) . .
C22 C17 C16 122.8(4) . .
C22 C17 C18 118.2(4) . .
C17 C18 H18 119.4 . .
C19 C18 C17 121.2(4) . .
C19 C18 H18 119.4 . .
C18 C19 H19 120.0 . .
C18 C19 C20 120.0(4) . .
C20 C19 H19 120.0 . .
C19 C20 C21 118.3(4) . .
C19 C20 N5 124.3(4) . .
N5 C20 C21 117.1(4) . .
C20 C21 H21 119.7 . .
C22 C21 C20 120.5(4) . .
C22 C21 H21 119.7 . .
C17 C22 H22 119.3 . .
C21 C22 C17 121.4(4) . .
C21 C22 H22 119.3 . .
N3 C23 N5 119.7(4) 3_445 .
N3 C23 N12 126.7(4) 3_445 6
N12 C23 N5 113.5(4) 6 .
O7 C24 C25 115.7(4) . .
O8 C24 C25 118.5(5) . .
O8 C24 O7 125.7(4) . .
C26 C25 C24 121.3(5) . .
C26 C25 C30 118.5(5) . .
C30 C25 C24 120.1(5) . .
C25 C26 H26 119.5 . .
C25 C26 C27 121.1(5) . .
C27 C26 H26 119.5 . .
C26 C27 H27 119.7 . .
C28 C27 C26 120.5(5) . .
C28 C27 H27 119.7 . .
C27 C28 N6 122.2(5) . .
C29 C28 C27 119.0(5) . .
C29 C28 N6 118.8(5) . .
C28 C29 H29 119.6 . .
C28 C29 C30 120.8(6) . .
C30 C29 H29 119.6 . .
C25 C30 C29 119.9(6) . .
C25 C30 H30 120.1 . .
C29 C30 H30 120.1 . .
O9 C31 C32 118.4(4) . .
O10 C31 C32 118.5(5) . .
O10 C31 O9 123.0(5) . .
C33 C32 C31 118.5(4) . .
C37 C32 C31 122.8(5) . .
C37 C32 C33 118.7(5) . .
C32 C33 H33 119.4 . .
C34 C33 C32 121.3(5) . .
C34 C33 H33 119.4 . .
C33 C34 H34 119.8 . .
C33 C34 C35 120.4(5) . .
C35 C34 H34 119.8 . .
C36 C35 C34 118.0(5) . .
N7 C35 C34 124.0(5) . .
N7 C35 C36 118.0(4) . .
C35 C36 H36 119.4 . .
C35 C36 C37 121.2(4) . .
C37 C36 H36 119.4 . .
C32 C37 C36 120.3(5) . .
C32 C37 H37 119.9 . .
C36 C37 H37 119.9 . .
N8 C38 N7 119.3(5) . .
N10 C38 N7 112.9(4) . .
N10 C38 N8 127.6(4) . .
N8 C39 N4 113.9(5) . 8_556
N9 C39 N4 119.4(5) . 8_556
N9 C39 N8 126.6(4) . .
N9 C40 N6 114.3(4) . 3_545
N9 C40 N10 126.6(5) . .
N10 C40 N6 119.1(4) . 3_545
O11 C41 C42 118.0(4) . .
O12 C41 C42 118.2(4) . .
O12 C41 O11 123.6(3) . .
C43 C42 C41 122.5(4) . .
C47 C42 C41 119.1(4) . .
C47 C42 C43 118.5(3) . .
C42 C43 H43 119.7 . .
C44 C43 C42 120.6(4) . .
C44 C43 H43 119.7 . .
C43 C44 H44 119.9 . .
C43 C44 C45 120.2(4) . .
C45 C44 H44 119.9 . .
C44 C45 C46 119.6(3) . .
C44 C45 N11 118.3(4) . .
C46 C45 N11 122.1(4) . .
C45 C46 H46 120.4 . .
C47 C46 C45 119.2(4) . .
C47 C46 H46 120.4 . .
C42 C47 C46 122.0(4) . .
C42 C47 H47 119.0 . .
C46 C47 H47 119.0 . .
N2 C48 N11 114.5(4) 8_456 .
N12 C48 N2 126.4(4) . 8_456
N12 C48 N11 119.2(4) . .
H49A C49 H49B 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
N13 C49 H49A 109.5 . .
N13 C49 H49B 109.5 . .
N13 C49 H49C 109.5 . .
H50A C50 H50B 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
N13 C50 H50A 109.5 . .
N13 C50 H50B 109.5 . .
N13 C50 H50C 109.5 . .
N13 C51 H51 117.9 . .
O14 C51 H51 117.9 . .
O14 C51 N13 124.2(8) . .
C5 N1 H1 114.5 . .
C8 N1 C5 131.1(4) . .
C8 N1 H1 114.5 . .
C8 N2 C48 113.1(4) . 8
C23 N3 C8 113.0(4) 3 .
C13 N4 H4A 115.4 . .
C39 N4 C13 129.2(5) 8_455 .
C39 N4 H4A 115.4 8_455 .
C20 N5 H5 115.6 . .
C23 N5 C20 128.7(3) . .
C23 N5 H5 115.6 . .
C28 N6 H6A 116.6 . .
C40 N6 C28 126.8(4) 3_455 .
C40 N6 H6A 116.6 3_455 .
C35 N7 H7A 115.6 . .
C38 N7 C35 128.9(4) . .
C38 N7 H7A 115.6 . .
C38 N8 C39 113.2(4) . .
C39 N9 C40 113.4(4) . .
C38 N10 C40 112.6(4) . .
C45 N11 H11A 116.3 . .
C48 N11 C45 127.4(4) . .
C48 N11 H11A 116.3 . .
C48 N12 C23 113.6(3) . 6_556
C49 N13 C50 118.5(8) . .
C51 N13 C49 120.5(8) . .
C51 N13 C50 120.5(6) . .
C1 O1 Zn1 127.8(3) . .
C1 O2 Zn2 129.1(3) . .
C9 O3 Zn2 129.4(3) . .
C9 O4 Zn4 129.7(3) . .
C16 O5 Zn4 131.1(3) . .
C16 O6 Zn1 125.9(2) . .
C24 O7 Zn2 121.6(3) . .
C24 O8 Zn3 137.4(3) . .
C31 O9 Zn1 116.1(3) . .
C31 O10 Zn3 135.2(3) . .
C41 O11 Zn4 113.7(2) . .
C41 O12 Zn3 133.0(3) . .
Zn1 O17 Zn3 109.04(14) . .
Zn2 O17 Zn1 108.27(12) . .
Zn2 O17 Zn3 109.55(12) . .
Zn2 O17 Zn4 107.35(14) . .
Zn4 O17 Zn1 112.44(12) . .
Zn4 O17 Zn3 110.13(11) . .
O1 Zn1 Zn2 75.47(9) . .
O6 Zn1 O1 108.41(12) . .
O6 Zn1 Zn2 119.48(10) . .
O9 Zn1 O1 103.07(15) . .
O9 Zn1 O6 102.78(15) . .
O9 Zn1 Zn2 136.17(10) . .
O17 Zn1 O1 110.99(12) . .
O17 Zn1 O6 109.35(12) . .
O17 Zn1 O9 121.37(14) . .
O17 Zn1 Zn2 35.68(8) . .
O2 Zn2 O3 103.45(15) . .
O2 Zn2 Zn1 78.03(10) . .
O2 Zn2 Zn4 137.20(9) . .
O3 Zn2 Zn1 109.81(12) . .
O3 Zn2 Zn4 77.79(9) . .
O7 Zn2 O2 111.43(15) . .
O7 Zn2 O3 102.30(16) . .
O7 Zn2 Zn1 143.41(10) . .
O7 Zn2 Zn4 109.92(12) . .
O17 Zn2 O2 112.19(13) . .
O17 Zn2 O3 110.85(13) . .
O17 Zn2 O7 115.48(13) . .
O17 Zn2 Zn1 36.05(7) . .
O17 Zn2 Zn4 36.46(8) . .
Zn4 Zn2 Zn1 62.168(16) . .
O8 Zn3 O12 90.2(2) . .
O10 Zn3 O8 173.09(16) . .
O10 Zn3 O12 87.68(14) . .
O13 Zn3 O8 91.2(3) . .
O13 Zn3 O10 90.9(3) . .
O13 Zn3 O12 178.6(3) . .
O13 Zn3 O15 89.3(3) . .
O13 Zn3 O17 86.6(3) . .
O15 Zn3 O8 86.2(2) . .
O15 Zn3 O10 87.3(2) . .
O15 Zn3 O12 90.55(19) . .
O17 Zn3 O8 94.43(13) . .
O17 Zn3 O10 92.26(16) . .
O17 Zn3 O12 93.57(12) . .
O17 Zn3 O15 175.82(19) . .
O4 Zn4 Zn2 77.06(8) . .
O5 Zn4 O4 105.61(14) . .
O5 Zn4 Zn2 127.93(8) . .
O11 Zn4 O4 101.41(12) . .
O11 Zn4 O5 111.26(11) . .
O11 Zn4 Zn2 119.19(8) . .
O17 Zn4 O4 111.64(12) . .
O17 Zn4 O5 106.49(12) . .
O17 Zn4 O11 119.64(11) . .
O17 Zn4 Zn2 36.19(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.489(5) .
C1 O1 1.277(5) .
C1 O2 1.248(5) .
C2 C3 1.375(6) .
C2 C7 1.371(6) .
C3 H3 0.9500 .
C3 C4 1.386(6) .
C4 H4 0.9500 .
C4 C5 1.402(6) .
C5 C6 1.390(6) .
C5 N1 1.383(5) .
C6 H6 0.9500 .
C6 C7 1.388(6) .
C7 H7 0.9500 .
C8 N1 1.371(5) .
C8 N2 1.317(6) .
C8 N3 1.357(6) .
C9 C10 1.480(7) .
C9 O3 1.279(5) .
C9 O4 1.255(5) .
C10 C11 1.385(6) .
C10 C15 1.386(7) .
C11 H11 0.9500 .
C11 C12 1.388(7) .
C12 H12 0.9500 .
C12 C13 1.381(7) .
C13 C14 1.405(6) .
C13 N4 1.401(6) .
C14 H14 0.9500 .
C14 C15 1.373(7) .
C15 H15 0.9500 .
C16 C17 1.499(5) .
C16 O5 1.254(5) .
C16 O6 1.256(5) .
C17 C18 1.387(6) .
C17 C22 1.386(6) .
C18 H18 0.9500 .
C18 C19 1.379(6) .
C19 H19 0.9500 .
C19 C20 1.396(6) .
C20 C21 1.401(5) .
C20 N5 1.397(5) .
C21 H21 0.9500 .
C21 C22 1.360(6) .
C22 H22 0.9500 .
C23 N3 1.331(5) 3_445
C23 N5 1.364(5) .
C23 N12 1.338(5) 6
C24 C25 1.493(6) .
C24 O7 1.269(6) .
C24 O8 1.250(6) .
C25 C26 1.341(7) .
C25 C30 1.395(8) .
C26 H26 0.9500 .
C26 C27 1.387(7) .
C27 H27 0.9500 .
C27 C28 1.382(8) .
C28 C29 1.335(8) .
C28 N6 1.399(6) .
C29 H29 0.9500 .
C29 C30 1.400(7) .
C30 H30 0.9500 .
C31 C32 1.475(8) .
C31 O9 1.271(7) .
C31 O10 1.243(6) .
C32 C33 1.395(8) .
C32 C37 1.378(6) .
C33 H33 0.9500 .
C33 C34 1.381(8) .
C34 H34 0.9500 .
C34 C35 1.403(6) .
C35 C36 1.387(8) .
C35 N7 1.384(7) .
C36 H36 0.9500 .
C36 C37 1.401(7) .
C37 H37 0.9500 .
C38 N7 1.373(6) .
C38 N8 1.333(6) .
C38 N10 1.323(6) .
C39 N4 1.358(6) 8_556
C39 N8 1.341(6) .
C39 N9 1.328(7) .
C40 N6 1.357(7) 3_545
C40 N9 1.340(6) .
C40 N10 1.349(6) .
C41 C42 1.487(5) .
C41 O11 1.278(5) .
C41 O12 1.249(5) .
C42 C43 1.404(6) .
C42 C47 1.380(6) .
C43 H43 0.9500 .
C43 C44 1.383(5) .
C44 H44 0.9500 .
C44 C45 1.393(6) .
C45 C46 1.405(6) .
C45 N11 1.409(5) .
C46 H46 0.9500 .
C46 C47 1.382(5) .
C47 H47 0.9500 .
C48 N2 1.353(5) 8_456
C48 N11 1.362(5) .
C48 N12 1.335(5) .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
C49 N13 1.427(10) .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
C50 N13 1.509(8) .
C51 H51 0.9500 .
C51 N13 1.389(11) .
C51 O14 1.228(7) .
N1 H1 0.8800 .
N2 C48 1.353(5) 8
N3 C23 1.331(5) 3
N4 C39 1.358(6) 8_455
N4 H4A 0.8800 .
N5 H5 0.8800 .
N6 C40 1.357(7) 3_455
N6 H6A 0.8800 .
N7 H7A 0.8800 .
N11 H11A 0.8800 .
N12 C23 1.338(5) 6_556
O1 Zn1 1.998(3) .
O2 Zn2 1.939(3) .
O3 Zn2 1.958(3) .
O4 Zn4 1.970(3) .
O5 Zn4 1.964(3) .
O6 Zn1 1.982(3) .
O7 Zn2 1.915(3) .
O8 Zn3 2.081(4) .
O9 Zn1 1.942(4) .
O10 Zn3 2.080(4) .
O11 Zn4 1.949(2) .
O12 Zn3 2.099(4) .
O13 Zn3 2.002(6) .
O15 Zn3 2.066(4) .
O17 Zn1 1.922(2) .
O17 Zn2 1.905(3) .
O17 Zn3 2.030(3) .
O17 Zn4 1.917(3) .
Zn1 Zn2 3.1012(7) .
Zn2 Zn4 3.0791(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
C1 C2 C3 C4 177.8(6) . . . .
C1 C2 C7 C6 -178.6(5) . . . .
C1 O1 Zn1 O6 137.3(4) . . . .
C1 O1 Zn1 O9 -114.2(4) . . . .
C1 O1 Zn1 O17 17.2(5) . . . .
C1 O1 Zn1 Zn2 20.6(4) . . . .
C1 O2 Zn2 O3 -95.0(5) . . . .
C1 O2 Zn2 O7 155.8(4) . . . .
C1 O2 Zn2 O17 24.6(5) . . . .
C1 O2 Zn2 Zn1 12.8(4) . . . .
C1 O2 Zn2 Zn4 -8.5(5) . . . .
C2 C1 O1 Zn1 156.9(3) . . . .
C2 C1 O2 Zn2 -179.7(3) . . . .
C2 C3 C4 C5 0.4(11) . . . .
C3 C2 C7 C6 0.3(9) . . . .
C3 C4 C5 C6 0.9(11) . . . .
C3 C4 C5 N1 179.4(7) . . . .
C4 C5 C6 C7 -1.7(9) . . . .
C4 C5 N1 C8 10.5(12) . . . .
C5 C6 C7 C2 1.1(9) . . . .
C6 C5 N1 C8 -171.0(7) . . . .
C7 C2 C3 C4 -1.0(10) . . . .
C9 C10 C11 C12 170.9(7) . . . .
C9 C10 C15 C14 -171.2(6) . . . .
C9 O3 Zn2 O2 142.2(4) . . . .
C9 O3 Zn2 O7 -101.9(5) . . . .
C9 O3 Zn2 O17 21.7(5) . . . .
C9 O3 Zn2 Zn1 60.2(5) . . . .
C9 O3 Zn2 Zn4 6.1(4) . . . .
C9 O4 Zn4 O5 -112.1(4) . . . .
C9 O4 Zn4 O11 131.7(4) . . . .
C9 O4 Zn4 O17 3.2(4) . . . .
C9 O4 Zn4 Zn2 14.1(4) . . . .
C10 C9 O3 Zn2 -178.4(4) . . . .
C10 C9 O4 Zn4 164.8(4) . . . .
C10 C11 C12 C13 -0.1(12) . . . .
C11 C10 C15 C14 3.5(10) . . . .
C11 C12 C13 C14 4.2(12) . . . .
C11 C12 C13 N4 -173.0(8) . . . .
C12 C13 C14 C15 -4.5(11) . . . .
C12 C13 N4 C39 18.5(14) . . . 8_455
C13 C14 C15 C10 0.6(10) . . . .
C14 C13 N4 C39 -158.8(8) . . . 8_455
C15 C10 C11 C12 -3.8(11) . . . .
C16 C17 C18 C19 -178.3(6) . . . .
C16 C17 C22 C21 179.1(5) . . . .
C16 O5 Zn4 O4 89.9(5) . . . .
C16 O5 Zn4 O11 -160.9(4) . . . .
C16 O5 Zn4 O17 -28.9(5) . . . .
C16 O5 Zn4 Zn2 4.3(5) . . . .
C16 O6 Zn1 O1 -149.7(4) . . . .
C16 O6 Zn1 O9 101.6(4) . . . .
C16 O6 Zn1 O17 -28.6(4) . . . .
C16 O6 Zn1 Zn2 -66.3(4) . . . .
C17 C16 O5 Zn4 -173.2(4) . . . .
C17 C16 O6 Zn1 -154.4(4) . . . .
C17 C18 C19 C20 1.1(11) . . . .
C18 C17 C22 C21 -2.0(9) . . . .
C18 C19 C20 C21 -5.6(10) . . . .
C18 C19 C20 N5 179.8(6) . . . .
C19 C20 C21 C22 6.4(9) . . . .
C19 C20 N5 C23 -15.9(11) . . . .
C20 C21 C22 C17 -2.6(9) . . . .
C21 C20 N5 C23 169.4(6) . . . .
C22 C17 C18 C19 2.7(10) . . . .
C24 C25 C26 C27 178.6(7) . . . .
C24 C25 C30 C29 178.9(8) . . . .
C24 O7 Zn2 O2 -132.3(4) . . . .
C24 O7 Zn2 O3 117.7(4) . . . .
C24 O7 Zn2 O17 -2.8(5) . . . .
C24 O7 Zn2 Zn1 -33.4(6) . . . .
C24 O7 Zn2 Zn4 36.4(5) . . . .
C24 O8 Zn3 O12 -128.4(8) . . . .
C24 O8 Zn3 O13 51.9(8) . . . .
C24 O8 Zn3 O15 141.1(8) . . . .
C24 O8 Zn3 O17 -34.8(8) . . . .
C25 C24 O7 Zn2 -156.0(4) . . . .
C25 C24 O8 Zn3 178.6(5) . . . .
C25 C26 C27 C28 0.2(12) . . . .
C26 C25 C30 C29 -4.7(14) . . . .
C26 C27 C28 C29 -0.1(12) . . . .
C26 C27 C28 N6 178.0(7) . . . .
C27 C28 C29 C30 -2.4(15) . . . .
C27 C28 N6 C40 35.5(12) . . . 3_455
C28 C29 C30 C25 4.9(16) . . . .
C29 C28 N6 C40 -146.4(9) . . . 3_455
C30 C25 C26 C27 2.3(12) . . . .
C31 C32 C33 C34 -177.2(5) . . . .
C31 C32 C37 C36 177.1(5) . . . .
C31 O9 Zn1 O1 137.7(3) . . . .
C31 O9 Zn1 O6 -109.6(3) . . . .
C31 O9 Zn1 O17 12.8(4) . . . .
C31 O9 Zn1 Zn2 55.2(4) . . . .
C31 O10 Zn3 O12 158.0(7) . . . .
C31 O10 Zn3 O13 -22.1(7) . . . .
C31 O10 Zn3 O15 -111.4(7) . . . .
C31 O10 Zn3 O17 64.5(7) . . . .
C32 C31 O9 Zn1 -178.8(3) . . . .
C32 C31 O10 Zn3 130.0(5) . . . .
C32 C33 C34 C35 1.5(10) . . . .
C33 C32 C37 C36 -2.3(8) . . . .
C33 C34 C35 C36 -5.1(10) . . . .
C33 C34 C35 N7 177.3(6) . . . .
C34 C35 C36 C37 5.1(9) . . . .
C34 C35 N7 C38 -28.6(11) . . . .
C35 C36 C37 C32 -1.4(9) . . . .
C36 C35 N7 C38 153.8(7) . . . .
C37 C32 C33 C34 2.2(9) . . . .
C41 C42 C43 C44 -179.6(4) . . . .
C41 C42 C47 C46 179.7(5) . . . .
C41 O11 Zn4 O4 -155.7(3) . . . .
C41 O11 Zn4 O5 92.4(3) . . . .
C41 O11 Zn4 O17 -32.5(3) . . . .
C41 O11 Zn4 Zn2 -74.2(3) . . . .
C41 O12 Zn3 O8 35.6(4) . . . .
C41 O12 Zn3 O10 -151.0(4) . . . .
C41 O12 Zn3 O15 121.8(5) . . . .
C41 O12 Zn3 O17 -58.8(4) . . . .
C42 C41 O11 Zn4 -179.0(3) . . . .
C42 C41 O12 Zn3 -126.2(4) . . . .
C42 C43 C44 C45 0.2(7) . . . .
C43 C42 C47 C46 1.0(7) . . . .
C43 C44 C45 C46 0.4(8) . . . .
C43 C44 C45 N11 177.6(5) . . . .
C44 C45 C46 C47 -0.3(8) . . . .
C44 C45 N11 C48 148.5(6) . . . .
C45 C46 C47 C42 -0.4(9) . . . .
C46 C45 N11 C48 -34.3(10) . . . .
C47 C42 C43 C44 -0.9(7) . . . .
N1 C5 C6 C7 179.7(5) . . . .
N1 C8 N2 C48 179.1(6) . . . 8
N1 C8 N3 C23 179.5(6) . . . 3
N2 C8 N1 C5 -4.3(12) . . . .
N2 C8 N3 C23 0.9(10) . . . 3
N2 C48 N11 C45 -175.9(6) 8_456 . . .
N2 C48 N12 C23 0.3(10) 8_456 . . 6_556
N3 C8 N1 C5 177.0(6) . . . .
N3 C8 N2 C48 -2.4(10) . . . 8
N3 C23 N5 C20 1.9(11) 3_445 . . .
N4 C13 C14 C15 172.9(7) . . . .
N4 C39 N8 C38 174.7(7) 8_556 . . .
N4 C39 N9 C40 -175.0(8) 8_556 . . .
N5 C20 C21 C22 -178.6(5) . . . .
N6 C28 C29 C30 179.4(9) . . . .
N6 C40 N9 C39 -179.3(7) 3_545 . . .
N6 C40 N10 C38 177.5(7) 3_545 . . .
N7 C35 C36 C37 -177.2(6) . . . .
N7 C38 N8 C39 -175.2(7) . . . .
N7 C38 N10 C40 177.8(7) . . . .
N8 C38 N7 C35 7.6(12) . . . .
N8 C38 N10 C40 2.5(12) . . . .
N8 C39 N9 C40 1.6(13) . . . .
N9 C39 N8 C38 -2.0(13) . . . .
N9 C40 N10 C38 -3.0(13) . . . .
N10 C38 N7 C35 -168.0(7) . . . .
N10 C38 N8 C39 -0.3(12) . . . .
N10 C40 N9 C39 1.2(13) . . . .
N11 C45 C46 C47 -177.5(5) . . . .
N11 C48 N12 C23 -177.2(6) . . . 6_556
N12 C23 N5 C20 -176.4(6) 6 . . .
N12 C48 N11 C45 2.0(10) . . . .
O1 C1 C2 C3 10.0(8) . . . .
O1 C1 C2 C7 -171.2(5) . . . .
O1 C1 O2 Zn2 -2.6(8) . . . .
O1 Zn1 Zn2 O2 -13.21(16) . . . .
O1 Zn1 Zn2 O3 86.95(15) . . . .
O1 Zn1 Zn2 O7 -123.1(2) . . . .
O1 Zn1 Zn2 O17 -174.54(18) . . . .
O1 Zn1 Zn2 Zn4 150.55(11) . . . .
O2 C1 C2 C3 -172.7(6) . . . .
O2 C1 C2 C7 6.1(7) . . . .
O2 C1 O1 Zn1 -20.1(8) . . . .
O2 Zn2 Zn4 O4 -104.47(19) . . . .
O2 Zn2 Zn4 O5 -4.6(2) . . . .
O2 Zn2 Zn4 O11 159.54(19) . . . .
O2 Zn2 Zn4 O17 58.3(2) . . . .
O3 C9 C10 C11 -3.2(8) . . . .
O3 C9 C10 C15 171.4(5) . . . .
O3 C9 O4 Zn4 -15.1(7) . . . .
O3 Zn2 Zn4 O4 -7.78(15) . . . .
O3 Zn2 Zn4 O5 92.07(19) . . . .
O3 Zn2 Zn4 O11 -103.76(15) . . . .
O3 Zn2 Zn4 O17 154.95(17) . . . .
O4 C9 C10 C11 176.9(5) . . . .
O4 C9 C10 C15 -8.5(8) . . . .
O4 C9 O3 Zn2 1.5(8) . . . .
O5 C16 C17 C18 2.6(8) . . . .
O5 C16 C17 C22 -178.5(5) . . . .
O5 C16 O6 Zn1 22.6(8) . . . .
O6 C16 C17 C18 179.9(5) . . . .
O6 C16 C17 C22 -1.2(8) . . . .
O6 C16 O5 Zn4 9.8(8) . . . .
O6 Zn1 Zn2 O2 -116.41(14) . . . .
O6 Zn1 Zn2 O3 -16.25(13) . . . .
O6 Zn1 Zn2 O7 133.7(2) . . . .
O6 Zn1 Zn2 O17 82.26(17) . . . .
O6 Zn1 Zn2 Zn4 47.36(9) . . . .
O7 C24 C25 C26 17.5(10) . . . .
O7 C24 C25 C30 -166.3(7) . . . .
O7 C24 O8 Zn3 3.0(12) . . . .
O7 Zn2 Zn4 O4 91.04(14) . . . .
O7 Zn2 Zn4 O5 -169.11(18) . . . .
O7 Zn2 Zn4 O11 -4.94(15) . . . .
O7 Zn2 Zn4 O17 -106.23(16) . . . .
O8 C24 C25 C26 -158.6(7) . . . .
O8 C24 C25 C30 17.7(11) . . . .
O8 C24 O7 Zn2 19.7(9) . . . .
O9 C31 C32 C33 167.8(5) . . . .
O9 C31 C32 C37 -11.6(7) . . . .
O9 C31 O10 Zn3 -53.2(9) . . . .
O9 Zn1 Zn2 O2 80.66(19) . . . .
O9 Zn1 Zn2 O3 -179.18(18) . . . .
O9 Zn1 Zn2 O7 -29.3(3) . . . .
O9 Zn1 Zn2 O17 -80.7(2) . . . .
O9 Zn1 Zn2 Zn4 -115.58(15) . . . .
O10 C31 C32 C33 -15.2(7) . . . .
O10 C31 C32 C37 165.4(5) . . . .
O10 C31 O9 Zn1 4.4(6) . . . .
O11 C41 C42 C43 -8.3(6) . . . .
O11 C41 C42 C47 173.0(4) . . . .
O11 C41 O12 Zn3 57.5(7) . . . .
O12 C41 C42 C43 175.2(4) . . . .
O12 C41 C42 C47 -3.5(6) . . . .
O12 C41 O11 Zn4 -2.7(6) . . . .
O14 C51 N13 C49 5.0(10) . . . .
O14 C51 N13 C50 176.2(6) . . . .
O17 Zn1 Zn2 O2 161.33(18) . . . .
O17 Zn1 Zn2 O3 -98.51(17) . . . .
O17 Zn1 Zn2 O7 51.4(3) . . . .
O17 Zn1 Zn2 Zn4 -34.90(14) . . . .
O17 Zn2 Zn4 O4 -162.73(15) . . . .
O17 Zn2 Zn4 O5 -62.88(19) . . . .
O17 Zn2 Zn4 O11 101.29(15) . . . .
Zn1 O17 Zn2 O2 -19.77(18) . . . .
Zn1 O17 Zn2 O3 95.34(17) . . . .
Zn1 O17 Zn2 O7 -148.93(16) . . . .
Zn1 O17 Zn2 Zn4 121.62(18) . . . .
Zn1 O17 Zn3 O8 155.3(2) . . . .
Zn1 O17 Zn3 O10 -26.39(15) . . . .
Zn1 O17 Zn3 O12 -114.21(15) . . . .
Zn1 O17 Zn3 O13 64.4(3) . . . .
Zn1 O17 Zn4 O4 -100.84(16) . . . .
Zn1 O17 Zn4 O5 13.96(18) . . . .
Zn1 O17 Zn4 O11 141.08(13) . . . .
Zn1 O17 Zn4 Zn2 -118.97(19) . . . .
Zn1 Zn2 Zn4 O4 -128.21(9) . . . .
Zn1 Zn2 Zn4 O5 -28.36(15) . . . .
Zn1 Zn2 Zn4 O11 135.81(10) . . . .
Zn1 Zn2 Zn4 O17 34.52(12) . . . .
Zn2 O17 Zn1 O1 5.66(18) . . . .
Zn2 O17 Zn1 O6 -113.90(15) . . . .
Zn2 O17 Zn1 O9 126.84(15) . . . .
Zn2 O17 Zn3 O8 37.0(2) . . . .
Zn2 O17 Zn3 O10 -144.72(14) . . . .
Zn2 O17 Zn3 O12 127.47(14) . . . .
Zn2 O17 Zn3 O13 -53.9(3) . . . .
Zn2 O17 Zn4 O4 18.14(15) . . . .
Zn2 O17 Zn4 O5 132.93(13) . . . .
Zn2 O17 Zn4 O11 -99.94(14) . . . .
Zn3 O17 Zn1 O1 -113.47(15) . . . .
Zn3 O17 Zn1 O6 126.97(14) . . . .
Zn3 O17 Zn1 O9 7.71(19) . . . .
Zn3 O17 Zn1 Zn2 -119.13(19) . . . .
Zn3 O17 Zn2 O2 99.04(15) . . . .
Zn3 O17 Zn2 O3 -145.86(14) . . . .
Zn3 O17 Zn2 O7 -30.13(19) . . . .
Zn3 O17 Zn2 Zn1 118.81(19) . . . .
Zn3 O17 Zn2 Zn4 -119.57(16) . . . .
Zn3 O17 Zn4 O4 137.34(13) . . . .
Zn3 O17 Zn4 O5 -107.86(15) . . . .
Zn3 O17 Zn4 O11 19.26(18) . . . .
Zn3 O17 Zn4 Zn2 119.20(17) . . . .
Zn4 O17 Zn1 O1 124.09(16) . . . .
Zn4 O17 Zn1 O6 4.53(19) . . . .
Zn4 O17 Zn1 O9 -114.73(16) . . . .
Zn4 O17 Zn1 Zn2 118.4(2) . . . .
Zn4 O17 Zn2 O2 -141.39(13) . . . .
Zn4 O17 Zn2 O3 -26.29(17) . . . .
Zn4 O17 Zn2 O7 89.44(17) . . . .
Zn4 O17 Zn2 Zn1 -121.62(18) . . . .
Zn4 O17 Zn3 O8 -80.8(2) . . . .
Zn4 O17 Zn3 O10 97.43(15) . . . .
Zn4 O17 Zn3 O12 9.61(15) . . . .
Zn4 O17 Zn3 O13 -171.8(3) . . . .
