#------------------------------------------------------------------------------
#$Date: 2023-02-07 12:27:38 +0200 (Tue, 07 Feb 2023) $
#$Revision: 280808 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/67/8106708.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_8106708
loop_
_publ_author_name
'Dong, Xiu-Yan'
'Zhang, Han'
'Wang, Bai-Jun'
'Lan, Peng-Fei'
'Dong, Wen-Kui'
_publ_section_title
;
 Crystal structure of bis{5-(N,N′-diethylamine)-5′-methoxy
 -2,2&#x2032;-[ethylenediyldioxybis(nitrilomethylidyne)]diphenolato}-bis(\m2-acetato-\k2
 O:O′)trizinc(II), C46H56Zn3N6O14
;
_journal_issue                   6
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              881
_journal_page_last               883
_journal_paper_doi               10.1515/ncrs-2017-0038
_journal_volume                  232
_journal_year                    2017
_chemical_formula_moiety         'C46 H56 N6 O14 Zn3'
_chemical_formula_sum            'C46 H56 N6 O14 Zn3'
_chemical_formula_weight         1113.08
_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                 96.246(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.6703(7)
_cell_length_b                   27.091(4)
_cell_length_c                   17.9132(16)
_cell_measurement_reflns_used    1437
_cell_measurement_temperature    290.92(10)
_cell_measurement_theta_max      22.2670
_cell_measurement_theta_min      3.7730
_cell_volume                     5147.4(10)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      290.92(10)
_diffrn_detector_area_resol_mean 16.0733
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -20.00   23.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.3571  -99.0000  -90.0000 43

#__ type_ start__ end____ width___ exp.time_
  2 omega   38.00   94.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       19.7946  178.0000  -60.0000 56

#__ type_ start__ end____ width___ exp.time_
  3 omega   -3.00   90.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       19.7946   38.0000  150.0000 93

#__ type_ start__ end____ width___ exp.time_
  4 omega    4.00   40.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       19.7946  -57.0000    0.0000 36
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0272629000
_diffrn_orient_matrix_UB_12      -0.0220178000
_diffrn_orient_matrix_UB_13      0.0158819000
_diffrn_orient_matrix_UB_21      0.0511300000
_diffrn_orient_matrix_UB_22      0.0138272000
_diffrn_orient_matrix_UB_23      0.0179724000
_diffrn_orient_matrix_UB_31      -0.0333524000
_diffrn_orient_matrix_UB_32      0.0031829000
_diffrn_orient_matrix_UB_33      0.0317947000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0624
_diffrn_reflns_av_unetI/netI     0.1118
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            10608
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         3.61
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.454
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91237
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2304
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.651
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         5060
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.1324
_refine_ls_R_factor_gt           0.0647
_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)+(0.0683P)²+1.2018P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1463
_refine_ls_wR_factor_ref         0.1865
_reflns_number_gt                2787
_reflns_number_total             5060
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2017-0038_suppl.cif
_cod_data_source_block           d568
_cod_original_cell_volume        5147.4(9)
_cod_database_code               8106708
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Zn0A Zn 0.26347(6) 0.59405(3) 0.32454(4) 0.0471(3) Uani 1 d . . 1 . . .
Zn2 Zn 0.5000 0.57518(4) 0.2500 0.0430(3) Uani 1 d . . 2 S T P
O1 O 0.8214(4) 0.5690(2) 0.5166(3) 0.0753(16) Uani 1 d . . 1 . . .
O2 O 0.4419(3) 0.57849(16) 0.3607(2) 0.0470(11) Uani 1 d . . 1 . . .
O3 O 0.0921(4) 0.5647(2) 0.4497(3) 0.0708(15) Uani 1 d . . 1 . . .
O4 O 0.0765(4) 0.66252(19) 0.3861(3) 0.0718(15) Uani 1 d . . 1 . . .
O5 O 0.3457(3) 0.62540(15) 0.2373(2) 0.0459(11) Uani 1 d . . 1 . . .
O6 O 0.1932(4) 0.53602(17) 0.2682(3) 0.0578(12) Uani 1 d . . 1 . . .
O7 O 0.3725(4) 0.51796(16) 0.2204(2) 0.0545(12) Uani 1 d . . 1 . . .
N1 N 0.2172(4) 0.5713(2) 0.4320(3) 0.0544(15) Uani 1 d . . 1 . . .
N2 N 0.1549(5) 0.6555(2) 0.3260(3) 0.0584(16) Uani 1 d . . 1 . . .
N3 N 0.4969(7) 0.7486(2) 0.0790(4) 0.097(3) Uani 1 d . . 1 . . .
C1 C 0.4994(5) 0.5716(2) 0.4295(3) 0.0432(15) Uani 1 d . . 1 . . .
C2 C 0.6290(5) 0.5732(2) 0.4423(3) 0.0478(16) Uani 1 d . . 1 . . .
H2 H 0.6752 0.5792 0.4021 0.057 Uiso 1 calc . . 1 R . .
C3 C 0.6922(6) 0.5661(3) 0.5124(4) 0.0537(18) Uani 1 d . . 1 . . .
C4 C 0.6266(6) 0.5558(3) 0.5729(4) 0.062(2) Uani 1 d . . 1 . . .
H4 H 0.6686 0.5505 0.6205 0.074 Uiso 1 calc . . 1 R . .
C5 C 0.4983(6) 0.5536(3) 0.5606(4) 0.0582(19) Uani 1 d . . 1 . . .
H5 H 0.4536 0.5463 0.6010 0.070 Uiso 1 calc . . 1 R . .
C6 C 0.4315(5) 0.5617(2) 0.4913(4) 0.0486(16) Uani 1 d . . 1 . . .
C7 C 0.8915(6) 0.5613(4) 0.5877(4) 0.090(3) Uani 1 d . . 1 . . .
H7A H 0.9799 0.5618 0.5821 0.135 Uiso 1 calc . . 1 GR . .
H7B H 0.8694 0.5298 0.6073 0.135 Uiso 1 calc . . 1 GR . .
H7C H 0.8725 0.5869 0.6216 0.135 Uiso 1 calc . . 1 GR . .
C8 C 0.2954(6) 0.5610(3) 0.4876(4) 0.0566(19) Uani 1 d . . 1 . . .
H8 H 0.2618 0.5518 0.5313 0.068 Uiso 1 calc . . 1 R . .
C9 C 0.0069(6) 0.5758(3) 0.3870(4) 0.0572(19) Uani 1 d . . 1 . . .
H9A H -0.0691 0.5566 0.3898 0.069 Uiso 1 calc . . 1 R . .
H9B H 0.0435 0.5655 0.3422 0.069 Uiso 1 calc . . 1 R . .
C10 C -0.0281(6) 0.6280(3) 0.3790(4) 0.073(2) Uani 1 d . . 1 . . .
H10A H -0.0757 0.6327 0.3302 0.087 Uiso 1 calc . . 1 R . .
H10B H -0.0835 0.6360 0.4168 0.087 Uiso 1 calc . . 1 R . .
C11 C 0.1762(6) 0.6971(3) 0.2967(4) 0.066(2) Uani 1 d . . 1 . . .
H11 H 0.1315 0.7239 0.3123 0.079 Uiso 1 calc . . 1 R . .
C12 C 0.2613(7) 0.7069(3) 0.2422(4) 0.065(2) Uani 1 d . . 1 . . .
C13 C 0.3409(5) 0.6715(2) 0.2130(4) 0.0481(16) Uani 1 d . . 1 . . .
C14 C 0.4167(6) 0.6865(2) 0.1581(4) 0.0534(17) Uani 1 d . . 1 . . .
H14 H 0.4684 0.6632 0.1387 0.064 Uiso 1 calc . . 1 R . .
C15 C 0.4185(7) 0.7343(3) 0.1313(5) 0.076(2) Uani 1 d . . 1 . . .
C16 C 0.3410(9) 0.7699(3) 0.1609(6) 0.111(4) Uani 1 d . . 1 . . .
H16 H 0.3421 0.8026 0.1454 0.133 Uiso 1 calc . . 1 R . .
C17 C 0.2648(8) 0.7551(3) 0.2127(6) 0.101(3) Uani 1 d . . 1 . . .
H17 H 0.2111 0.7784 0.2300 0.121 Uiso 1 calc . . 1 R . .
C18 C 0.5097(12) 0.7985(4) 0.0545(8) 0.144(6) Uani 1 d . . 1 . . .
H18A H 0.4293 0.8152 0.0545 0.173 Uiso 1 calc . . 1 R . .
H18B H 0.5315 0.7983 0.0033 0.173 Uiso 1 calc . . 1 R . .
C19 C 0.6090(13) 0.8272(4) 0.1034(10) 0.195(9) Uani 1 d . . 1 . . .
H19A H 0.6157 0.8599 0.0835 0.292 Uiso 1 calc . . 1 GR . .
H19B H 0.6888 0.8107 0.1042 0.292 Uiso 1 calc . . 1 GR . .
H19C H 0.5855 0.8292 0.1536 0.292 Uiso 1 calc . . 1 GR . .
C20 C 0.5733(10) 0.7132(4) 0.0432(7) 0.115(4) Uani 1 d . . 1 . . .
H20A H 0.6521 0.7285 0.0334 0.138 Uiso 1 calc . . 1 R . .
H20B H 0.5926 0.6852 0.0763 0.138 Uiso 1 calc . . 1 R . .
C21 C 0.5059(14) 0.6971(5) -0.0255(8) 0.181(6) Uani 1 d . . 1 . . .
H21A H 0.5583 0.6753 -0.0510 0.272 Uiso 1 calc . . 1 GR . .
H21B H 0.4830 0.7251 -0.0568 0.272 Uiso 1 calc . . 1 GR . .
H21C H 0.4311 0.6798 -0.0151 0.272 Uiso 1 calc . . 1 GR . .
C22 C 0.2622(6) 0.5089(3) 0.2325(4) 0.0540(17) Uani 1 d . . 1 . . .
C23 C 0.2031(7) 0.4612(3) 0.2010(5) 0.082(3) Uani 1 d . . 1 . . .
H23A H 0.1771 0.4652 0.1483 0.122 Uiso 1 calc . . 1 GR . .
H23B H 0.1311 0.4533 0.2265 0.122 Uiso 1 calc . . 1 GR . .
H23C H 0.2637 0.4350 0.2081 0.122 Uiso 1 calc . . 1 GR . .
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
O2 Zn0A Zn2 44.98(11) . .
O2 Zn0A O5 82.11(15) . .
O2 Zn0A N1 87.25(18) . .
O2 Zn0A N2 134.2(2) . .
O5 Zn0A Zn2 44.69(11) . .
O5 Zn0A N1 165.03(19) . .
O6 Zn0A Zn2 85.91(11) . .
O6 Zn0A O2 107.17(18) . .
O6 Zn0A O5 96.35(17) . .
O6 Zn0A N1 96.8(2) . .
O6 Zn0A N2 118.3(2) . .
N1 Zn0A Zn2 129.56(14) . .
N2 Zn0A Zn2 130.50(15) . .
N2 Zn0A O5 87.87(19) . .
N2 Zn0A N1 92.1(2) . .
Zn0A Zn2 Zn0A 160.53(5) . 2_655
O2 Zn2 Zn0A 137.79(10) . 2_655
O2 Zn2 Zn0A 40.99(10) 2_655 2_655
O2 Zn2 Zn0A 137.79(10) 2_655 .
O2 Zn2 Zn0A 40.99(10) . .
O2 Zn2 O2 175.2(2) 2_655 .
O5 Zn2 Zn0A 42.81(10) 2_655 2_655
O5 Zn2 Zn0A 42.81(10) . .
O5 Zn2 Zn0A 121.17(11) 2_655 .
O5 Zn2 Zn0A 121.17(11) . 2_655
O5 Zn2 O2 76.94(15) . .
O5 Zn2 O2 76.94(15) 2_655 2_655
O5 Zn2 O2 99.93(15) 2_655 .
O5 Zn2 O2 99.93(15) . 2_655
O5 Zn2 O5 100.5(2) . 2_655
O7 Zn2 Zn0A 71.72(10) . .
O7 Zn2 Zn0A 124.34(11) . 2_655
O7 Zn2 Zn0A 71.72(10) 2_655 2_655
O7 Zn2 Zn0A 124.34(11) 2_655 .
O7 Zn2 O2 91.15(16) . .
O7 Zn2 O2 92.41(16) . 2_655
O7 Zn2 O2 92.41(16) 2_655 .
O7 Zn2 O2 91.15(16) 2_655 2_655
O7 Zn2 O5 88.42(16) 2_655 2_655
O7 Zn2 O5 167.05(14) . 2_655
O7 Zn2 O5 167.04(14) 2_655 .
O7 Zn2 O5 88.42(16) . .
O7 Zn2 O7 84.4(2) . 2_655
C3 O1 C7 117.9(5) . .
Zn0A O2 Zn2 94.03(17) . .
C1 O2 Zn0A 131.4(3) . .
C1 O2 Zn2 134.6(3) . .
C9 O3 N1 109.8(5) . .
N2 O4 C10 110.6(5) . .
Zn0A O5 Zn2 92.51(17) . .
C13 O5 Zn0A 129.5(3) . .
C13 O5 Zn2 129.9(3) . .
C22 O6 Zn0A 120.8(4) . .
C22 O7 Zn2 134.7(4) . .
O3 N1 Zn0A 123.8(4) . .
C8 N1 Zn0A 125.5(4) . .
C8 N1 O3 110.7(5) . .
O4 N2 Zn0A 119.7(4) . .
C11 N2 Zn0A 126.3(4) . .
C11 N2 O4 109.5(5) . .
C15 N3 C18 124.0(7) . .
C15 N3 C20 121.7(6) . .
C18 N3 C20 114.3(7) . .
O2 C1 C2 120.2(5) . .
O2 C1 C6 122.0(5) . .
C2 C1 C6 117.8(6) . .
C1 C2 H2 118.9 . .
C3 C2 C1 122.1(5) . .
C3 C2 H2 118.9 . .
O1 C3 C4 124.0(6) . .
C2 C3 O1 115.6(5) . .
C2 C3 C4 120.4(6) . .
C3 C4 H4 121.0 . .
C5 C4 C3 117.9(6) . .
C5 C4 H4 121.0 . .
C4 C5 H5 118.4 . .
C4 C5 C6 123.2(5) . .
C6 C5 H5 118.4 . .
C1 C6 C8 124.3(6) . .
C5 C6 C1 118.5(5) . .
C5 C6 C8 117.2(5) . .
O1 C7 H7A 109.5 . .
O1 C7 H7B 109.5 . .
O1 C7 H7C 109.5 . .
H7A C7 H7B 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
N1 C8 C6 127.5(6) . .
N1 C8 H8 116.2 . .
C6 C8 H8 116.2 . .
O3 C9 H9A 108.5 . .
O3 C9 H9B 108.5 . .
O3 C9 C10 115.0(7) . .
H9A C9 H9B 107.5 . .
C10 C9 H9A 108.5 . .
C10 C9 H9B 108.5 . .
O4 C10 C9 115.3(5) . .
O4 C10 H10A 108.5 . .
O4 C10 H10B 108.5 . .
C9 C10 H10A 108.5 . .
C9 C10 H10B 108.5 . .
H10A C10 H10B 107.5 . .
N2 C11 H11 116.5 . .
N2 C11 C12 127.0(6) . .
C12 C11 H11 116.5 . .
C13 C12 C11 125.2(6) . .
C17 C12 C11 118.2(6) . .
C17 C12 C13 116.5(6) . .
O5 C13 C12 121.4(5) . .
O5 C13 C14 120.1(5) . .
C14 C13 C12 118.5(6) . .
C13 C14 H14 118.4 . .
C15 C14 C13 123.1(6) . .
C15 C14 H14 118.4 . .
N3 C15 C14 122.2(6) . .
N3 C15 C16 119.1(7) . .
C14 C15 C16 118.7(6) . .
C15 C16 H16 120.9 . .
C17 C16 C15 118.2(7) . .
C17 C16 H16 120.9 . .
C12 C17 H17 117.6 . .
C16 C17 C12 124.8(7) . .
C16 C17 H17 117.6 . .
N3 C18 H18A 109.0 . .
N3 C18 H18B 109.0 . .
N3 C18 C19 113.0(12) . .
H18A C18 H18B 107.8 . .
C19 C18 H18A 109.0 . .
C19 C18 H18B 109.0 . .
C18 C19 H19A 109.5 . .
C18 C19 H19B 109.5 . .
C18 C19 H19C 109.5 . .
H19A C19 H19B 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
N3 C20 H20A 109.8 . .
N3 C20 H20B 109.8 . .
H20A C20 H20B 108.3 . .
C21 C20 N3 109.2(11) . .
C21 C20 H20A 109.8 . .
C21 C20 H20B 109.8 . .
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21B 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
O6 C22 C23 116.2(6) . .
O7 C22 O6 126.1(6) . .
O7 C22 C23 117.7(6) . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
C22 C23 H23C 109.5 . .
H23A C23 H23B 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn0A Zn2 3.0245(6) .
Zn0A O2 1.989(4) .
Zn0A O5 2.057(4) .
Zn0A O6 1.972(4) .
Zn0A N1 2.129(5) .
Zn0A N2 2.029(6) .
Zn2 Zn0A 3.0245(6) 2_655
Zn2 O2 2.143(4) 2_655
Zn2 O2 2.143(4) .
Zn2 O5 2.129(4) .
Zn2 O5 2.129(4) 2_655
Zn2 O7 2.092(4) .
Zn2 O7 2.092(4) 2_655
O1 C3 1.374(7) .
O1 C7 1.419(8) .
O2 C1 1.328(7) .
O3 N1 1.417(6) .
O3 C9 1.398(8) .
O4 N2 1.445(6) .
O4 C10 1.451(8) .
O5 C13 1.321(7) .
O6 C22 1.263(7) .
O7 C22 1.244(6) .
N1 C8 1.260(8) .
N2 C11 1.275(8) .
N3 C15 1.378(8) .
N3 C18 1.433(10) .
N3 C20 1.452(11) .
C1 C2 1.377(8) .
C1 C6 1.413(7) .
C2 H2 0.9300 .
C2 C3 1.373(9) .
C3 C4 1.381(8) .
C4 H4 0.9300 .
C4 C5 1.364(8) .
C5 H5 0.9300 .
C5 C6 1.381(9) .
C6 C8 1.446(8) .
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
C8 H8 0.9300 .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C9 C10 1.466(9) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 H11 0.9300 .
C11 C12 1.428(9) .
C12 C13 1.418(8) .
C12 C17 1.411(10) .
C13 C14 1.401(7) .
C14 H14 0.9300 .
C14 C15 1.381(9) .
C15 C16 1.411(9) .
C16 H16 0.9300 .
C16 C17 1.359(10) .
C17 H17 0.9300 .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C18 C19 1.514(18) .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C20 C21 1.427(16) .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C22 C23 1.519(9) .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 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
Zn0A Zn2 O2 Zn0A 150.55(9) 2_655 . . .
Zn0A Zn2 O2 C1 -31.2(7) 2_655 . . .
Zn0A Zn2 O2 C1 178.3(7) . . . .
Zn0A Zn2 O5 Zn0A -165.59(7) 2_655 . . .
Zn0A Zn2 O5 C13 150.0(6) . . . .
Zn0A Zn2 O5 C13 -15.6(6) 2_655 . . .
Zn0A Zn2 O7 C22 3.6(6) . . . .
Zn0A Zn2 O7 C22 -164.0(5) 2_655 . . .
Zn0A O2 C1 C2 -164.0(4) . . . .
Zn0A O2 C1 C6 17.1(9) . . . .
Zn0A O5 C13 C12 -6.8(9) . . . .
Zn0A O5 C13 C14 172.2(5) . . . .
Zn0A O6 C22 O7 -9.6(9) . . . .
Zn0A O6 C22 C23 171.2(5) . . . .
Zn0A N1 C8 C6 -0.5(12) . . . .
Zn0A N2 C11 C12 16.0(12) . . . .
Zn2 Zn0A O2 C1 -178.4(6) . . . .
Zn2 Zn0A O5 C13 -150.2(6) . . . .
Zn2 Zn0A O6 C22 8.8(5) . . . .
Zn2 Zn0A N1 O3 -153.9(4) . . . .
Zn2 Zn0A N1 C8 24.6(8) . . . .
Zn2 Zn0A N2 O4 -156.9(3) . . . .
Zn2 Zn0A N2 C11 -3.2(8) . . . .
Zn2 O2 C1 C2 18.3(10) . . . .
Zn2 O2 C1 C6 -160.6(4) . . . .
Zn2 O5 C13 C12 -146.4(5) . . . .
Zn2 O5 C13 C14 32.5(9) . . . .
Zn2 O7 C22 O6 2.1(10) . . . .
Zn2 O7 C22 C23 -178.8(5) . . . .
O1 C3 C4 C5 -179.4(7) . . . .
O2 Zn0A Zn2 Zn0A -97.62(18) . . . 2_655
O2 Zn0A Zn2 O2 -173.0(3) . . . 2_655
O2 Zn0A Zn2 O5 -137.3(2) . . . .
O2 Zn0A Zn2 O5 -67.1(2) . . . 2_655
O2 Zn0A Zn2 O7 44.9(2) . . . 2_655
O2 Zn0A Zn2 O7 114.4(2) . . . .
O2 Zn0A O5 Zn2 28.92(17) . . . .
O2 Zn0A O5 C13 -121.3(5) . . . .
O2 Zn0A O6 C22 -31.4(5) . . . .
O2 Zn0A N1 O3 -170.5(5) . . . .
O2 Zn0A N1 C8 7.9(7) . . . .
O2 Zn0A N2 O4 -94.7(5) . . . .
O2 Zn0A N2 C11 59.0(7) . . . .
O2 Zn2 O5 Zn0A -27.14(15) . . . .
O2 Zn2 O5 Zn0A 156.58(16) 2_655 . . .
O2 Zn2 O5 C13 122.8(5) . . . .
O2 Zn2 O5 C13 -53.4(5) 2_655 . . .
O2 Zn2 O7 C22 -136.4(6) 2_655 . . .
O2 Zn2 O7 C22 40.3(6) . . . .
O2 C1 C2 C3 -179.9(7) . . . .
O2 C1 C6 C5 178.2(7) . . . .
O2 C1 C6 C8 -3.8(10) . . . .
O3 N1 C8 C6 178.1(6) . . . .
O3 C9 C10 O4 48.9(8) . . . .
O4 N2 C11 C12 171.9(7) . . . .
O5 Zn0A Zn2 Zn0A 39.73(17) . . . 2_655
O5 Zn0A Zn2 O2 -35.6(2) . . . 2_655
O5 Zn0A Zn2 O2 137.3(2) . . . .
O5 Zn0A Zn2 O5 70.2(3) . . . 2_655
O5 Zn0A Zn2 O7 -177.8(2) . . . 2_655
O5 Zn0A Zn2 O7 -108.3(2) . . . .
O5 Zn0A O2 Zn2 -28.75(16) . . . .
O5 Zn0A O2 C1 152.9(6) . . . .
O5 Zn0A O6 C22 52.3(5) . . . .
O5 Zn0A N1 O3 144.9(6) . . . .
O5 Zn0A N1 C8 -36.7(12) . . . .
O5 Zn0A N2 O4 -171.5(4) . . . .
O5 Zn0A N2 C11 -17.9(7) . . . .
O5 Zn2 O2 Zn0A 126.84(16) 2_655 . . .
O5 Zn2 O2 Zn0A 28.21(16) . . . .
O5 Zn2 O2 C1 -54.9(6) 2_655 . . .
O5 Zn2 O2 C1 -153.5(6) . . . .
O5 Zn2 O5 Zn0A -125.0(2) 2_655 . . .
O5 Zn2 O5 C13 25.0(5) 2_655 . . .
O5 Zn2 O7 C22 -36.6(6) . . . .
O5 Zn2 O7 C22 -170.7(7) 2_655 . . .
O5 C13 C14 C15 -178.5(7) . . . .
O6 Zn0A Zn2 Zn0A 143.02(14) . . . 2_655
O6 Zn0A Zn2 O2 -119.4(2) . . . .
O6 Zn0A Zn2 O2 67.6(2) . . . 2_655
O6 Zn0A Zn2 O5 173.5(2) . . . 2_655
O6 Zn0A Zn2 O5 103.3(2) . . . .
O6 Zn0A Zn2 O7 -74.5(2) . . . 2_655
O6 Zn0A Zn2 O7 -5.00(19) . . . .
O6 Zn0A O2 Zn2 65.49(19) . . . .
O6 Zn0A O2 C1 -112.9(6) . . . .
O6 Zn0A O5 Zn2 -77.61(18) . . . .
O6 Zn0A O5 C13 132.2(5) . . . .
O6 Zn0A N1 O3 -63.5(5) . . . .
O6 Zn0A N1 C8 114.9(7) . . . .
O6 Zn0A N2 O4 92.4(5) . . . .
O6 Zn0A N2 C11 -113.9(6) . . . .
O7 Zn2 O2 Zn0A -59.90(18) . . . .
O7 Zn2 O2 Zn0A -144.35(18) 2_655 . . .
O7 Zn2 O2 C1 118.4(6) . . . .
O7 Zn2 O2 C1 33.9(6) 2_655 . . .
O7 Zn2 O5 Zn0A 8.1(8) 2_655 . . .
O7 Zn2 O5 Zn0A 64.41(17) . . . .
O7 Zn2 O5 C13 -145.6(5) . . . .
O7 Zn2 O5 C13 158.1(7) 2_655 . . .
O7 Zn2 O7 C22 132.6(7) 2_655 . . .
N1 Zn0A Zn2 Zn0A -121.5(2) . . . 2_655
N1 Zn0A Zn2 O2 -23.9(3) . . . .
N1 Zn0A Zn2 O2 163.1(3) . . . 2_655
N1 Zn0A Zn2 O5 -91.0(2) . . . 2_655
N1 Zn0A Zn2 O5 -161.2(3) . . . .
N1 Zn0A Zn2 O7 21.0(3) . . . 2_655
N1 Zn0A Zn2 O7 90.5(2) . . . .
N1 Zn0A O2 Zn2 161.8(2) . . . .
N1 Zn0A O2 C1 -16.6(6) . . . .
N1 Zn0A O5 Zn2 74.0(7) . . . .
N1 Zn0A O5 C13 -76.2(9) . . . .
N1 Zn0A O6 C22 -120.6(5) . . . .
N1 Zn0A N2 O4 -6.5(5) . . . .
N1 Zn0A N2 C11 147.2(7) . . . .
N1 O3 C9 C10 -86.6(6) . . . .
N2 Zn0A Zn2 Zn0A 18.6(2) . . . 2_655
N2 Zn0A Zn2 O2 116.3(3) . . . .
N2 Zn0A Zn2 O2 -56.7(3) . . . 2_655
N2 Zn0A Zn2 O5 49.1(3) . . . 2_655
N2 Zn0A Zn2 O5 -21.1(3) . . . .
N2 Zn0A Zn2 O7 161.1(3) . . . 2_655
N2 Zn0A Zn2 O7 -129.4(3) . . . .
N2 Zn0A O2 Zn2 -108.0(3) . . . .
N2 Zn0A O2 C1 73.7(6) . . . .
N2 Zn0A O5 Zn2 164.1(2) . . . .
N2 Zn0A O5 C13 13.9(5) . . . .
N2 Zn0A O6 C22 143.3(5) . . . .
N2 Zn0A N1 O3 55.3(5) . . . .
N2 Zn0A N1 C8 -126.2(7) . . . .
N2 O4 C10 C9 64.2(8) . . . .
N2 C11 C12 C13 -2.1(14) . . . .
N2 C11 C12 C17 175.7(9) . . . .
N3 C15 C16 C17 -179.7(10) . . . .
C1 C2 C3 O1 -179.6(6) . . . .
C1 C2 C3 C4 1.7(11) . . . .
C1 C6 C8 N1 -4.2(12) . . . .
C2 C1 C6 C5 -0.8(10) . . . .
C2 C1 C6 C8 177.2(6) . . . .
C2 C3 C4 C5 -0.9(11) . . . .
C3 C4 C5 C6 -0.8(12) . . . .
C4 C5 C6 C1 1.6(12) . . . .
C4 C5 C6 C8 -176.5(7) . . . .
C5 C6 C8 N1 173.8(8) . . . .
C6 C1 C2 C3 -0.9(10) . . . .
C7 O1 C3 C2 -179.0(7) . . . .
C7 O1 C3 C4 -0.4(11) . . . .
C9 O3 N1 Zn0A -0.6(8) . . . .
C9 O3 N1 C8 -179.3(6) . . . .
C10 O4 N2 Zn0A -70.7(6) . . . .
C10 O4 N2 C11 131.6(7) . . . .
C11 C12 C13 O5 -2.9(12) . . . .
C11 C12 C13 C14 178.2(7) . . . .
C11 C12 C17 C16 179.8(10) . . . .
C12 C13 C14 C15 0.4(11) . . . .
C13 C12 C17 C16 -2.2(16) . . . .
C13 C14 C15 N3 177.9(8) . . . .
C13 C14 C15 C16 0.5(13) . . . .
C14 C15 C16 C17 -2.2(15) . . . .
C15 N3 C18 C19 87.8(13) . . . .
C15 N3 C20 C21 93.0(12) . . . .
C15 C16 C17 C12 3.2(18) . . . .
C17 C12 C13 O5 179.3(8) . . . .
C17 C12 C13 C14 0.3(11) . . . .
C18 N3 C15 C14 -174.4(11) . . . .
C18 N3 C15 C16 3.0(16) . . . .
C18 N3 C20 C21 -86.4(12) . . . .
C20 N3 C15 C14 6.3(15) . . . .
C20 N3 C15 C16 -176.4(10) . . . .
C20 N3 C18 C19 -92.9(12) . . . .
