#------------------------------------------------------------------------------
#$Date: 2021-02-23 09:52:04 +0200 (Tue, 23 Feb 2021) $
#$Revision: 262147 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/05/1560544.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_1560544
loop_
_publ_author_name
'Arıcı, Mürsel'
'Zafer Yeşilel, Okan'
'Büyükgüngör, Orhan'
_publ_section_title
;
 Four coordination polymers based on 5- tert -butyl isophthalic acid and
 rigid bis(imidazol-1yl)benzene linkers: Synthesis, luminescence detection
 of acetone and optical properties
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              141
_journal_page_last               148
_journal_paper_doi               10.1016/j.jssc.2017.02.028
_journal_volume                  249
_journal_year                    2017
_chemical_formula_moiety         'C45 H45 N6 O8 Zn2'
_chemical_formula_sum            'C45 H45 N6 O8 Zn2'
_chemical_formula_weight         928.61
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                108.644(2)
_cell_angle_beta                 92.555(2)
_cell_angle_gamma                100.285(2)
_cell_formula_units_Z            2
_cell_length_a                   9.8556(2)
_cell_length_b                   13.2219(3)
_cell_length_c                   17.8213(5)
_cell_measurement_reflns_used    58874
_cell_measurement_temperature    296
_cell_measurement_theta_max      28.05
_cell_measurement_theta_min      1.66
_cell_volume                     2152.16(10)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            39089
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.499
_diffrn_reflns_theta_min         1.660
_exptl_absorpt_coefficient_mu    1.175
_exptl_absorpt_correction_T_max  0.8400
_exptl_absorpt_correction_T_min  0.6327
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_description       prism
_exptl_crystal_F_000             962
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.431
_refine_diff_density_min         -0.296
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     581
_refine_ls_number_reflns         8928
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0307
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0444P)²+0.7047P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0756
_refine_ls_wR_factor_ref         0.0787
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7673
_reflns_number_total             8928
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            mmc4.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        2152.16(9)
_cod_database_code               1560544
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6692(2) 0.77998(19) 0.56436(14) 0.0390(5) Uani 1 1 d . . . . .
H1 H 0.578206 0.743754 0.545146 0.047 Uiso 1 1 calc R U . . .
C2 C 0.7508(2) 0.7589(2) 0.61779(15) 0.0431(5) Uani 1 1 d . . . . .
H2 H 0.727309 0.706381 0.642031 0.052 Uiso 1 1 calc R U . . .
C3 C 0.8653(2) 0.89121(17) 0.58224(12) 0.0328(4) Uani 1 1 d . . . . .
H3 H 0.936094 0.945488 0.578278 0.039 Uiso 1 1 calc R U . . .
C4 C 0.9990(2) 0.83623(17) 0.67859(13) 0.0327(4) Uani 1 1 d . . . . .
C5 C 0.9941(2) 0.84745(17) 0.75875(13) 0.0353(4) Uani 1 1 d . . . . .
C6 C 1.1181(2) 0.85144(18) 0.80095(13) 0.0361(4) Uani 1 1 d . . . . .
H6 H 1.119427 0.857955 0.854517 0.043 Uiso 1 1 calc R U . . .
C7 C 1.2397(2) 0.84596(16) 0.76517(12) 0.0323(4) Uani 1 1 d . . . . .
C8 C 1.2453(2) 0.83816(17) 0.68622(13) 0.0343(4) Uani 1 1 d . . . . .
C9 C 1.1213(2) 0.83256(18) 0.64338(12) 0.0352(4) Uani 1 1 d . . . . .
H9 H 1.120344 0.826210 0.589847 0.042 Uiso 1 1 calc R U . . .
C10 C 0.8654(2) 0.8566(2) 0.80109(16) 0.0518(6) Uani 1 1 d . . . . .
H10A H 0.817544 0.905392 0.785791 0.078 Uiso 1 1 calc R U . . .
H10B H 0.891035 0.884380 0.857633 0.078 Uiso 1 1 calc R U . . .
H10C H 0.805676 0.786018 0.786799 0.078 Uiso 1 1 calc R U . . .
C11 C 1.3766(2) 0.8342(2) 0.64694(16) 0.0521(6) Uani 1 1 d . . . . .
H11A H 1.357561 0.827074 0.591994 0.078 Uiso 1 1 calc R U . . .
H11B H 1.412784 0.772789 0.650314 0.078 Uiso 1 1 calc R U . . .
H11C H 1.443622 0.900075 0.673380 0.078 Uiso 1 1 calc R U . . .
C12 C 1.4367(3) 0.93524(18) 0.87413(14) 0.0455(5) Uani 1 1 d . . . . .
H12 H 1.420631 1.005866 0.891177 0.055 Uiso 1 1 calc R U . . .
C13 C 1.5373(2) 0.89856(18) 0.90456(14) 0.0438(5) Uani 1 1 d . . . . .
H13 H 1.603324 0.940306 0.947173 0.053 Uiso 1 1 calc R U . . .
C14 C 1.4215(2) 0.76268(17) 0.80837(13) 0.0359(4) Uani 1 1 d . . . . .
H14 H 1.391303 0.693291 0.771247 0.043 Uiso 1 1 calc R U . . .
C15 C 0.3472(2) 0.64618(17) 0.35586(12) 0.0337(4) Uani 1 1 d . . . . .
H15 H 0.443087 0.663429 0.356740 0.040 Uiso 1 1 calc R U . . .
C16 C 0.2738(2) 0.54366(16) 0.31010(12) 0.0336(4) Uani 1 1 d . . . . .
C17 C 0.1319(2) 0.51658(17) 0.31283(13) 0.0377(5) Uani 1 1 d . . . . .
H17 H 0.083471 0.447379 0.282132 0.045 Uiso 1 1 calc R U . . .
C18 C 0.0597(2) 0.59051(17) 0.36045(13) 0.0374(5) Uani 1 1 d . . . . .
C19 C 0.1345(2) 0.69484(16) 0.40191(12) 0.0348(4) Uani 1 1 d . . . . .
H19 H 0.088002 0.747062 0.431380 0.042 Uiso 1 1 calc R U . . .
C20 C 0.2769(2) 0.72335(16) 0.40056(12) 0.0308(4) Uani 1 1 d . . . . .
C21 C 0.35170(19) 0.83712(16) 0.44646(11) 0.0297(4) Uani 1 1 d . . . . .
C22 C 0.3467(2) 0.46223(17) 0.25559(13) 0.0370(5) Uani 1 1 d . . . . .
C23 C -0.0963(2) 0.5609(2) 0.36499(18) 0.0568(7) Uani 1 1 d . . . . .
C24A C -0.1068(11) 0.5723(14) 0.4614(6) 0.113(5) Uani 0.458(13) 1 d . U P A 1
H24A H -0.059539 0.521344 0.474084 0.169 Uiso 0.458(13) 1 calc R U P A 1
H24B H -0.064403 0.645032 0.494629 0.169 Uiso 0.458(13) 1 calc R U P A 1
H24C H -0.202497 0.556834 0.470319 0.169 Uiso 0.458(13) 1 calc R U P A 1
C25A C -0.1708(8) 0.6411(10) 0.3573(11) 0.104(5) Uani 0.458(13) 1 d . U P A 1
H25A H -0.109226 0.711120 0.373780 0.156 Uiso 0.458(13) 1 calc R U P A 1
H25B H -0.207668 0.622253 0.302720 0.156 Uiso 0.458(13) 1 calc R U P A 1
H25C H -0.245430 0.643686 0.390226 0.156 Uiso 0.458(13) 1 calc R U P A 1
C26B C -0.1379(18) 0.4411(13) 0.3485(13) 0.093(5) Uani 0.458(13) 1 d . U P A 1
H26A H -0.058982 0.413699 0.360899 0.139 Uiso 0.458(13) 1 calc R U P A 1
H26B H -0.209537 0.427014 0.380713 0.139 Uiso 0.458(13) 1 calc R U P A 1
H26C H -0.171774 0.405580 0.293207 0.139 Uiso 0.458(13) 1 calc R U P A 1
C24B C -0.1453(8) 0.6333(8) 0.4319(7) 0.110(5) Uani 0.542(13) 1 d . U P A 2
H24D H -0.089517 0.705343 0.445303 0.165 Uiso 0.542(13) 1 calc R U P A 2
H24E H -0.240161 0.634940 0.418578 0.165 Uiso 0.542(13) 1 calc R U P A 2
H24F H -0.138945 0.608192 0.476610 0.165 Uiso 0.542(13) 1 calc R U P A 2
C25B C -0.1665(6) 0.5822(10) 0.2873(8) 0.102(3) Uani 0.542(13) 1 d . U P A 2
H25D H -0.138391 0.536155 0.239490 0.152 Uiso 0.542(13) 1 calc R U P A 2
H25E H -0.265699 0.565557 0.285417 0.152 Uiso 0.542(13) 1 calc R U P A 2
H25F H -0.136220 0.657142 0.291571 0.152 Uiso 0.542(13) 1 calc R U P A 2
C26A C -0.1603(16) 0.4470(10) 0.3314(10) 0.099(5) Uani 0.542(13) 1 d . U P A 2
H26D H -0.112965 0.412553 0.287363 0.148 Uiso 0.542(13) 1 calc R U P A 2
H26E H -0.154664 0.412890 0.371297 0.148 Uiso 0.542(13) 1 calc R U P A 2
H26F H -0.255879 0.439638 0.313265 0.148 Uiso 0.542(13) 1 calc R U P A 2
C27 C 0.2374(2) 0.13683(16) -0.19637(12) 0.0329(4) Uani 1 1 d . . . . .
H27 H 0.329351 0.129646 -0.199326 0.040 Uiso 1 1 calc R U . . .
C28 C 0.1525(2) 0.12044(16) -0.26500(12) 0.0334(4) Uani 1 1 d . . . . .
C29 C 0.0148(2) 0.13087(17) -0.26059(12) 0.0350(4) Uani 1 1 d . . . . .
H29 H -0.040431 0.121320 -0.306999 0.042 Uiso 1 1 calc R U . . .
C30 C -0.0424(2) 0.15530(16) -0.18827(12) 0.0318(4) Uani 1 1 d . . . . .
C31 C 0.0452(2) 0.17168(16) -0.12010(12) 0.0314(4) Uani 1 1 d . . . . .
H31 H 0.009721 0.188200 -0.071104 0.038 Uiso 1 1 calc R U . . .
C32 C 0.1847(2) 0.16413(15) -0.12287(11) 0.0298(4) Uani 1 1 d . . . . .
C33 C 0.2821(2) 0.19649(16) -0.04788(12) 0.0325(4) Uani 1 1 d . . . . .
C34 C 0.2077(2) 0.09443(18) -0.34469(13) 0.0397(5) Uani 1 1 d . . . . .
C35 C -0.1927(2) 0.17238(19) -0.18528(13) 0.0395(5) Uani 1 1 d . . . . .
C36 C -0.2885(3) 0.0916(3) -0.25806(17) 0.0594(7) Uani 1 1 d . . . . .
H36A H -0.253587 0.099104 -0.305869 0.089 Uiso 1 1 calc R U . . .
H36B H -0.291449 0.018569 -0.258245 0.089 Uiso 1 1 calc R U . . .
H36C H -0.380197 0.106710 -0.255569 0.089 Uiso 1 1 calc R U . . .
C37 C -0.1911(3) 0.2888(2) -0.18450(19) 0.0626(7) Uani 1 1 d . . . . .
H37A H -0.154904 0.297738 -0.231623 0.094 Uiso 1 1 calc R U . . .
H37B H -0.283844 0.301872 -0.183119 0.094 Uiso 1 1 calc R U . . .
H37C H -0.133551 0.339772 -0.138255 0.094 Uiso 1 1 calc R U . . .
C38 C -0.2503(2) 0.1588(3) -0.11022(16) 0.0565(7) Uani 1 1 d . . . . .
H38A H -0.251517 0.085988 -0.110435 0.085 Uiso 1 1 calc R U . . .
H38B H -0.192694 0.209960 -0.064073 0.085 Uiso 1 1 calc R U . . .
H38C H -0.342987 0.172060 -0.108937 0.085 Uiso 1 1 calc R U . . .
C39 C 0.5694(3) 0.5315(2) 0.1254(2) 0.0665(9) Uani 1 1 d . . . . .
H39 H 0.514482 0.573245 0.158048 0.080 Uiso 1 1 calc R U . . .
C40 C 0.6967(3) 0.5702(2) 0.1101(2) 0.0655(9) Uani 1 1 d . . . . .
H40 H 0.745386 0.642047 0.129703 0.079 Uiso 1 1 calc R U . . .
C41 C 0.6376(2) 0.39643(18) 0.04674(14) 0.0398(5) Uani 1 1 d . . . . .
H41 H 0.639961 0.326425 0.013655 0.048 Uiso 1 1 calc R U . . .
C42 C 0.8738(2) 0.48836(17) 0.02866(12) 0.0333(4) Uani 1 1 d . . . . .
C43 C 0.9042(2) 0.55581(17) -0.01619(13) 0.0356(4) Uani 1 1 d . . . . .
H43 H 0.837950 0.593126 -0.026433 0.043 Uiso 1 1 calc R U . . .
C44 C 0.9686(2) 0.43057(17) 0.04647(12) 0.0338(4) Uani 1 1 d . . . . .
C45 C 0.9432(2) 0.3590(2) 0.09728(15) 0.0460(5) Uani 1 1 d . . . . .
H45A H 0.875228 0.382095 0.132362 0.069 Uiso 1 1 calc R U . . .
H45B H 1.028273 0.364617 0.128162 0.069 Uiso 1 1 calc R U . . .
H45C H 0.909998 0.284753 0.063753 0.069 Uiso 1 1 calc R U . . .
N1 N 0.74133(16) 0.86352(14) 0.54263(10) 0.0323(4) Uani 1 1 d . . . . .
N2 N 0.87632(17) 0.83056(15) 0.62940(11) 0.0350(4) Uani 1 1 d . . . . .
N3 N 0.53256(18) 0.42266(15) 0.08651(12) 0.0396(4) Uani 1 1 d . . . . .
N4 N 0.74065(18) 0.48310(14) 0.05986(11) 0.0369(4) Uani 1 1 d . . . . .
N5 N 1.36244(17) 0.84818(14) 0.81311(10) 0.0332(4) Uani 1 1 d . . . . .
N6 N 1.52745(17) 0.79003(14) 0.86308(10) 0.0327(4) Uani 1 1 d . . . . .
O1 O 0.47967(15) 0.85436(13) 0.45931(10) 0.0445(4) Uani 1 1 d . . . . .
O2 O 0.27892(16) 0.90751(12) 0.47133(10) 0.0444(4) Uani 1 1 d . . . . .
O3 O 0.27782(15) 0.40350(13) 0.18849(9) 0.0421(4) Uani 1 1 d . . . . .
O4 O 0.46507(18) 0.45724(16) 0.27555(12) 0.0638(5) Uani 1 1 d . . . . .
O5 O 0.23297(14) 0.23853(13) 0.01830(8) 0.0371(3) Uani 1 1 d . . . . .
O6 O 0.40360(16) 0.18619(14) -0.05209(9) 0.0455(4) Uani 1 1 d . . . . .
O7 O 0.12832(18) 0.07355(15) -0.40636(9) 0.0490(4) Uani 1 1 d . . . . .
O8 O 0.33477(17) 0.09451(16) -0.34799(10) 0.0538(4) Uani 1 1 d . . . . .
Zn1 Zn 0.67248(2) 0.93626(2) 0.46847(2) 0.02763(6) Uani 1 1 d . . . . .
Zn2 Zn 0.37690(2) 0.31616(2) 0.10800(2) 0.02881(7) 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 0.0033 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
C2 C1 N1 109.39(19) . .
C2 C1 H1 125.3 . .
N1 C1 H1 125.3 . .
C1 C2 N2 106.34(19) . .
C1 C2 H2 126.8 . .
N2 C2 H2 126.8 . .
N1 C3 N2 111.00(18) . .
N1 C3 H3 124.5 . .
N2 C3 H3 124.5 . .
C9 C4 C5 121.96(18) . .
C9 C4 N2 117.29(18) . .
C5 C4 N2 120.73(17) . .
C6 C5 C4 116.24(18) . .
C6 C5 C10 119.5(2) . .
C4 C5 C10 124.28(19) . .
C7 C6 C5 121.61(19) . .
C7 C6 H6 119.2 . .
C5 C6 H6 119.2 . .
C8 C7 C6 122.06(18) . .
C8 C7 N5 120.24(17) . .
C6 C7 N5 117.70(18) . .
C7 C8 C9 116.61(18) . .
C7 C8 C11 122.75(19) . .
C9 C8 C11 120.63(19) . .
C4 C9 C8 121.47(19) . .
C4 C9 H9 119.3 . .
C8 C9 H9 119.3 . .
C5 C10 H10A 109.5 . .
C5 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C5 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 . .
C13 C12 N5 106.43(19) . .
C13 C12 H12 126.8 . .
N5 C12 H12 126.8 . .
C12 C13 N6 109.5(2) . .
C12 C13 H13 125.3 . .
N6 C13 H13 125.3 . .
N6 C14 N5 110.98(18) . .
N6 C14 H14 124.5 . .
N5 C14 H14 124.5 . .
C16 C15 C20 119.73(18) . .
C16 C15 H15 120.1 . .
C20 C15 H15 120.1 . .
C15 C16 C17 119.69(18) . .
C15 C16 C22 120.39(18) . .
C17 C16 C22 119.90(18) . .
C16 C17 C18 121.78(19) . .
C16 C17 H17 119.1 . .
C18 C17 H17 119.1 . .
C19 C18 C17 117.23(18) . .
C19 C18 C23 120.49(18) . .
C17 C18 C23 122.23(19) . .
C18 C19 C20 121.80(18) . .
C18 C19 H19 119.1 . .
C20 C19 H19 119.1 . .
C19 C20 C15 119.57(18) . .
C19 C20 C21 119.31(17) . .
C15 C20 C21 121.12(17) . .
O1 C21 O2 124.85(19) . .
O1 C21 C20 117.94(17) . .
O2 C21 C20 117.17(17) . .
O4 C22 O3 124.02(19) . .
O4 C22 C16 120.4(2) . .
O3 C22 C16 115.53(17) . .
C24B C23 C26A 122.0(6) . .
C25A C23 C26B 132.9(9) . .
C25A C23 C18 114.1(4) . .
C24B C23 C18 114.2(3) . .
C26A C23 C18 116.3(6) . .
C26B C23 C18 109.1(7) . .
C24B C23 C25B 104.3(7) . .
C26A C23 C25B 89.6(10) . .
C18 C23 C25B 103.7(3) . .
C25A C23 C24A 101.5(8) . .
C26B C23 C24A 85.5(10) . .
C18 C23 C24A 103.5(4) . .
C23 C24A H24A 109.5 . .
C23 C24A H24B 109.5 . .
H24A C24A H24B 109.5 . .
C23 C24A H24C 109.5 . .
H24A C24A H24C 109.5 . .
H24B C24A H24C 109.5 . .
C23 C25A H25A 109.5 . .
C23 C25A H25B 109.5 . .
H25A C25A H25B 109.5 . .
C23 C25A H25C 109.5 . .
H25A C25A H25C 109.5 . .
H25B C25A H25C 109.5 . .
C23 C26B H26A 109.5 . .
C23 C26B H26B 109.5 . .
H26A C26B H26B 109.5 . .
C23 C26B H26C 109.5 . .
H26A C26B H26C 109.5 . .
H26B C26B H26C 109.5 . .
C23 C24B H24D 109.5 . .
C23 C24B H24E 109.5 . .
H24D C24B H24E 109.5 . .
C23 C24B H24F 109.5 . .
H24D C24B H24F 109.5 . .
H24E C24B H24F 109.5 . .
C23 C25B H25D 109.5 . .
C23 C25B H25E 109.5 . .
H25D C25B H25E 109.5 . .
C23 C25B H25F 109.5 . .
H25D C25B H25F 109.5 . .
H25E C25B H25F 109.5 . .
C23 C26A H26D 109.5 . .
C23 C26A H26E 109.5 . .
H26D C26A H26E 109.5 . .
C23 C26A H26F 109.5 . .
H26D C26A H26F 109.5 . .
H26E C26A H26F 109.5 . .
C28 C27 C32 119.81(18) . .
C28 C27 H27 120.1 . .
C32 C27 H27 120.1 . .
C27 C28 C29 120.08(18) . .
C27 C28 C34 120.99(19) . .
C29 C28 C34 118.90(19) . .
C28 C29 C30 121.64(18) . .
C28 C29 H29 119.2 . .
C30 C29 H29 119.2 . .
C31 C30 C29 117.14(18) . .
C31 C30 C35 122.65(18) . .
C29 C30 C35 120.00(18) . .
C30 C31 C32 122.19(18) . .
C30 C31 H31 118.9 . .
C32 C31 H31 118.9 . .
C27 C32 C31 119.09(18) . .
C27 C32 C33 119.25(17) . .
C31 C32 C33 121.32(17) . .
O6 C33 O5 123.43(19) . .
O6 C33 C32 119.89(18) . .
O5 C33 C32 116.62(16) . .
O7 C34 O8 120.7(2) . .
O7 C34 C28 120.2(2) . .
O8 C34 C28 119.0(2) . .
O7 C34 Zn1 66.16(12) . 2_665
O8 C34 Zn1 54.64(11) . 2_665
C28 C34 Zn1 173.03(17) . 2_665
C38 C35 C37 109.2(2) . .
C38 C35 C36 108.4(2) . .
C37 C35 C36 109.1(2) . .
C38 C35 C30 111.07(18) . .
C37 C35 C30 107.4(2) . .
C36 C35 C30 111.65(18) . .
C35 C36 H36A 109.5 . .
C35 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C35 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C35 C37 H37A 109.5 . .
C35 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C35 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C35 C38 H38A 109.5 . .
C35 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C35 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C40 C39 N3 110.1(2) . .
C40 C39 H39 125.0 . .
N3 C39 H39 125.0 . .
C39 C40 N4 106.4(2) . .
C39 C40 H40 126.8 . .
N4 C40 H40 126.8 . .
N3 C41 N4 111.53(19) . .
N3 C41 H41 124.2 . .
N4 C41 H41 124.2 . .
C43 C42 C44 121.99(18) . .
C43 C42 N4 117.36(18) . .
C44 C42 N4 120.60(18) . .
C42 C43 C44 121.73(18) . 2_765
C42 C43 H43 119.1 . .
C44 C43 H43 119.1 2_765 .
C43 C44 C42 116.28(18) 2_765 .
C43 C44 C45 119.34(18) 2_765 .
C42 C44 C45 124.35(19) . .
C44 C45 H45A 109.5 . .
C44 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
C44 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
C3 N1 C1 106.31(17) . .
C3 N1 Zn1 125.53(14) . .
C1 N1 Zn1 128.11(13) . .
C3 N2 C2 106.96(17) . .
C3 N2 C4 125.86(17) . .
C2 N2 C4 127.09(17) . .
C41 N3 C39 105.49(19) . .
C41 N3 Zn2 125.50(15) . .
C39 N3 Zn2 127.03(15) . .
C41 N4 C40 106.48(18) . .
C41 N4 C42 128.73(18) . .
C40 N4 C42 124.79(19) . .
C14 N5 C12 107.13(17) . .
C14 N5 C7 125.84(18) . .
C12 N5 C7 126.96(17) . .
C14 N6 C13 105.98(17) . .
C14 N6 Zn2 124.60(14) . 2_766
C13 N6 Zn2 128.15(14) . 2_766
C21 O1 Zn1 155.77(15) . .
C21 O2 Zn1 132.19(14) . 2_676
C22 O3 Zn2 117.52(13) . .
C33 O5 Zn2 113.41(12) . .
C34 O7 Zn1 84.19(13) . 2_665
C34 O8 Zn1 95.35(14) . 2_665
O2 Zn1 O1 120.24(7) 2_676 .
O2 Zn1 N1 104.85(7) 2_676 .
O1 Zn1 N1 91.92(7) . .
O2 Zn1 O8 112.12(8) 2_676 2_665
O1 Zn1 O8 92.43(7) . 2_665
N1 Zn1 O8 133.92(7) . 2_665
O2 Zn1 O7 96.67(7) 2_676 2_665
O1 Zn1 O7 140.96(7) . 2_665
N1 Zn1 O7 90.26(6) . 2_665
O8 Zn1 O7 59.64(6) 2_665 2_665
O2 Zn1 C34 107.27(7) 2_676 2_665
O1 Zn1 C34 117.84(7) . 2_665
N1 Zn1 C34 113.03(7) . 2_665
O8 Zn1 C34 30.01(7) 2_665 2_665
O7 Zn1 C34 29.65(7) 2_665 2_665
O3 Zn2 O5 103.55(6) . .
O3 Zn2 N6 117.81(7) . 2_766
O5 Zn2 N6 110.10(7) . 2_766
O3 Zn2 N3 106.30(7) . .
O5 Zn2 N3 115.19(7) . .
N6 Zn2 N3 104.30(7) 2_766 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.347(3) .
C1 N1 1.376(3) .
C1 H1 0.9300 .
C2 N2 1.380(3) .
C2 H2 0.9300 .
C3 N1 1.313(3) .
C3 N2 1.347(3) .
C3 H3 0.9300 .
C4 C9 1.384(3) .
C4 C5 1.392(3) .
C4 N2 1.438(2) .
C5 C6 1.389(3) .
C5 C10 1.509(3) .
C6 C7 1.385(3) .
C6 H6 0.9300 .
C7 C8 1.382(3) .
C7 N5 1.440(2) .
C8 C9 1.390(3) .
C8 C11 1.500(3) .
C9 H9 0.9300 .
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 C13 1.343(3) .
C12 N5 1.368(3) .
C12 H12 0.9300 .
C13 N6 1.371(3) .
C13 H13 0.9300 .
C14 N6 1.312(3) .
C14 N5 1.342(2) .
C14 H14 0.9300 .
C15 C16 1.384(3) .
C15 C20 1.392(3) .
C15 H15 0.9300 .
C16 C17 1.387(3) .
C16 C22 1.513(3) .
C17 C18 1.398(3) .
C17 H17 0.9300 .
C18 C19 1.389(3) .
C18 C23 1.530(3) .
C19 C20 1.390(3) .
C19 H19 0.9300 .
C20 C21 1.496(3) .
C21 O1 1.238(2) .
C21 O2 1.257(2) .
C22 O4 1.224(3) .
C22 O3 1.280(3) .
C23 C25A 1.429(9) .
C23 C24B 1.434(7) .
C23 C26A 1.441(12) .
C23 C26B 1.491(15) .
C23 C25B 1.645(9) .
C23 C24A 1.685(10) .
C24A H24A 0.9600 .
C24A H24B 0.9600 .
C24A H24C 0.9600 .
C25A H25A 0.9600 .
C25A H25B 0.9600 .
C25A H25C 0.9600 .
C26B H26A 0.9600 .
C26B H26B 0.9600 .
C26B H26C 0.9600 .
C24B H24D 0.9600 .
C24B H24E 0.9600 .
C24B H24F 0.9600 .
C25B H25D 0.9600 .
C25B H25E 0.9600 .
C25B H25F 0.9600 .
C26A H26D 0.9600 .
C26A H26E 0.9600 .
C26A H26F 0.9600 .
C27 C28 1.385(3) .
C27 C32 1.393(3) .
C27 H27 0.9300 .
C28 C29 1.392(3) .
C28 C34 1.501(3) .
C29 C30 1.396(3) .
C29 H29 0.9300 .
C30 C31 1.393(3) .
C30 C35 1.538(3) .
C31 C32 1.398(3) .
C31 H31 0.9300 .
C32 C33 1.505(3) .
C33 O6 1.232(2) .
C33 O5 1.290(2) .
C34 O7 1.244(3) .
C34 O8 1.257(3) .
C34 Zn1 2.501(2) 2_665
C35 C38 1.526(3) .
C35 C37 1.532(4) .
C35 C36 1.536(3) .
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 H38A 0.9600 .
C38 H38B 0.9600 .
C38 H38C 0.9600 .
C39 C40 1.343(4) .
C39 N3 1.355(3) .
C39 H39 0.9300 .
C40 N4 1.367(3) .
C40 H40 0.9300 .
C41 N3 1.316(3) .
C41 N4 1.338(3) .
C41 H41 0.9300 .
C42 C43 1.380(3) .
C42 C44 1.394(3) .
C42 N4 1.446(2) .
C43 C44 1.392(3) 2_765
C43 H43 0.9300 .
C44 C45 1.503(3) .
C45 H45A 0.9600 .
C45 H45B 0.9600 .
C45 H45C 0.9600 .
N1 Zn1 2.0243(16) .
N3 Zn2 2.0271(18) .
N6 Zn2 2.0044(16) 2_766
O1 Zn1 1.9836(15) .
O2 Zn1 1.9573(15) 2_676
O3 Zn2 1.9528(14) .
O5 Zn2 1.9621(14) .
O7 Zn1 2.2999(17) 2_665
O8 Zn1 2.0489(17) 2_665
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C3 H3 O7 0.93 2.25 3.159(3) 167.2 1_666
C12 H12 O6 0.93 2.31 3.237(3) 172.2 1_666
C14 H14 O4 0.93 2.59 3.236(3) 126.9 2_766
C41 H41 O6 0.93 2.66 3.220(3) 119.6 .
C43 H43 O5 0.93 2.41 3.255(2) 150.6 2_665
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
N1 C1 C2 N2 -0.1(3) . . . .
C9 C4 C5 C6 -1.9(3) . . . .
N2 C4 C5 C6 179.60(19) . . . .
C9 C4 C5 C10 177.3(2) . . . .
N2 C4 C5 C10 -1.2(3) . . . .
C4 C5 C6 C7 0.8(3) . . . .
C10 C5 C6 C7 -178.4(2) . . . .
C5 C6 C7 C8 1.1(3) . . . .
C5 C6 C7 N5 -178.59(19) . . . .
C6 C7 C8 C9 -2.0(3) . . . .
N5 C7 C8 C9 177.76(18) . . . .
C6 C7 C8 C11 178.9(2) . . . .
N5 C7 C8 C11 -1.4(3) . . . .
C5 C4 C9 C8 1.1(3) . . . .
N2 C4 C9 C8 179.62(19) . . . .
C7 C8 C9 C4 0.9(3) . . . .
C11 C8 C9 C4 -179.9(2) . . . .
N5 C12 C13 N6 0.4(3) . . . .
C20 C15 C16 C17 -3.8(3) . . . .
C20 C15 C16 C22 174.58(19) . . . .
C15 C16 C17 C18 0.4(3) . . . .
C22 C16 C17 C18 -178.0(2) . . . .
C16 C17 C18 C19 3.5(3) . . . .
C16 C17 C18 C23 -179.0(2) . . . .
C17 C18 C19 C20 -4.0(3) . . . .
C23 C18 C19 C20 178.3(2) . . . .
C18 C19 C20 C15 0.8(3) . . . .
C18 C19 C20 C21 180.0(2) . . . .
C16 C15 C20 C19 3.2(3) . . . .
C16 C15 C20 C21 -175.98(19) . . . .
C19 C20 C21 O1 164.0(2) . . . .
C15 C20 C21 O1 -16.8(3) . . . .
C19 C20 C21 O2 -13.7(3) . . . .
C15 C20 C21 O2 165.5(2) . . . .
C15 C16 C22 O4 36.4(3) . . . .
C17 C16 C22 O4 -145.2(2) . . . .
C15 C16 C22 O3 -141.8(2) . . . .
C17 C16 C22 O3 36.6(3) . . . .
C19 C18 C23 C25A 44.7(9) . . . .
C17 C18 C23 C25A -132.8(9) . . . .
C19 C18 C23 C24B -19.2(8) . . . .
C17 C18 C23 C24B 163.4(8) . . . .
C19 C18 C23 C26A -169.8(9) . . . .
C17 C18 C23 C26A 12.7(10) . . . .
C19 C18 C23 C26B -154.7(9) . . . .
C17 C18 C23 C26B 27.8(10) . . . .
C19 C18 C23 C25B 93.7(5) . . . .
C17 C18 C23 C25B -83.8(5) . . . .
C19 C18 C23 C24A -64.7(7) . . . .
C17 C18 C23 C24A 117.8(7) . . . .
C32 C27 C28 C29 -0.2(3) . . . .
C32 C27 C28 C34 178.06(19) . . . .
C27 C28 C29 C30 -1.5(3) . . . .
C34 C28 C29 C30 -179.79(19) . . . .
C28 C29 C30 C31 1.6(3) . . . .
C28 C29 C30 C35 176.62(19) . . . .
C29 C30 C31 C32 -0.1(3) . . . .
C35 C30 C31 C32 -174.96(19) . . . .
C28 C27 C32 C31 1.7(3) . . . .
C28 C27 C32 C33 -171.81(18) . . . .
C30 C31 C32 C27 -1.5(3) . . . .
C30 C31 C32 C33 171.81(18) . . . .
C27 C32 C33 O6 -8.6(3) . . . .
C31 C32 C33 O6 178.04(19) . . . .
C27 C32 C33 O5 168.54(18) . . . .
C31 C32 C33 O5 -4.8(3) . . . .
C27 C28 C34 O7 175.7(2) . . . .
C29 C28 C34 O7 -6.0(3) . . . .
C27 C28 C34 O8 -4.5(3) . . . .
C29 C28 C34 O8 173.7(2) . . . .
C31 C30 C35 C38 -25.0(3) . . . .
C29 C30 C35 C38 160.3(2) . . . .
C31 C30 C35 C37 94.3(3) . . . .
C29 C30 C35 C37 -80.4(3) . . . .
C31 C30 C35 C36 -146.1(2) . . . .
C29 C30 C35 C36 39.2(3) . . . .
N3 C39 C40 N4 0.2(4) . . . .
C44 C42 C43 C44 0.3(4) . . . 2_765
N4 C42 C43 C44 177.71(19) . . . 2_765
C43 C42 C44 C43 -0.3(3) . . . 2_765
N4 C42 C44 C43 -177.61(19) . . . 2_765
C43 C42 C44 C45 177.8(2) . . . .
N4 C42 C44 C45 0.5(3) . . . .
N2 C3 N1 C1 -0.8(2) . . . .
N2 C3 N1 Zn1 176.89(13) . . . .
C2 C1 N1 C3 0.6(3) . . . .
C2 C1 N1 Zn1 -177.06(16) . . . .
N1 C3 N2 C2 0.8(2) . . . .
N1 C3 N2 C4 177.47(18) . . . .
C1 C2 N2 C3 -0.4(3) . . . .
C1 C2 N2 C4 -177.0(2) . . . .
C9 C4 N2 C3 -49.4(3) . . . .
C5 C4 N2 C3 129.2(2) . . . .
C9 C4 N2 C2 126.7(2) . . . .
C5 C4 N2 C2 -54.7(3) . . . .
N4 C41 N3 C39 1.3(3) . . . .
N4 C41 N3 Zn2 -163.63(15) . . . .
C40 C39 N3 C41 -0.9(4) . . . .
C40 C39 N3 Zn2 163.7(2) . . . .
N3 C41 N4 C40 -1.2(3) . . . .
N3 C41 N4 C42 178.9(2) . . . .
C39 C40 N4 C41 0.6(3) . . . .
C39 C40 N4 C42 -179.5(2) . . . .
C43 C42 N4 C41 120.2(3) . . . .
C44 C42 N4 C41 -62.3(3) . . . .
C43 C42 N4 C40 -59.6(3) . . . .
C44 C42 N4 C40 117.8(3) . . . .
N6 C14 N5 C12 0.6(3) . . . .
N6 C14 N5 C7 -176.48(19) . . . .
C13 C12 N5 C14 -0.6(3) . . . .
C13 C12 N5 C7 176.5(2) . . . .
C8 C7 N5 C14 -73.9(3) . . . .
C6 C7 N5 C14 105.9(2) . . . .
C8 C7 N5 C12 109.6(3) . . . .
C6 C7 N5 C12 -70.7(3) . . . .
N5 C14 N6 C13 -0.4(3) . . . .
N5 C14 N6 Zn2 167.63(14) . . . 2_766
C12 C13 N6 C14 0.0(3) . . . .
C12 C13 N6 Zn2 -167.46(17) . . . 2_766
O2 C21 O1 Zn1 -43.9(5) . . . .
C20 C21 O1 Zn1 138.5(3) . . . .
O1 C21 O2 Zn1 3.2(3) . . . 2_676
C20 C21 O2 Zn1 -179.16(14) . . . 2_676
O4 C22 O3 Zn2 -9.0(3) . . . .
C16 C22 O3 Zn2 169.14(14) . . . .
O6 C33 O5 Zn2 14.0(3) . . . .
C32 C33 O5 Zn2 -163.09(13) . . . .
O8 C34 O7 Zn1 -2.8(2) . . . 2_665
C28 C34 O7 Zn1 176.91(19) . . . 2_665
O7 C34 O8 Zn1 3.2(2) . . . 2_665
C28 C34 O8 Zn1 -176.57(17) . . . 2_665
