#------------------------------------------------------------------------------
#$Date: 2020-11-06 14:13:51 +0200 (Fri, 06 Nov 2020) $
#$Revision: 258836 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/55/7705554.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_7705554
loop_
_publ_author_name
'Rösch, Andreas'
'Herzog, Christoph M.'
'Schreiner, Simon H. F.'
'Görls, Helmar'
'Kretschmer, Robert'
_publ_section_title
;
 Ditopic bis(N,N',N'-substituted 1,2-ethanediamine)
 ligands: synthesis and coordination chemistry.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13818
_journal_page_last               13828
_journal_paper_doi               10.1039/d0dt03124k
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C28 H44 N4 Zn2'
_chemical_formula_sum            'C28 H44 N4 Zn2'
_chemical_formula_weight         567.41
_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
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-08-31 deposited with the CCDC.	2020-09-24 downloaded from the CCDC.
;
_cell_angle_alpha                104.387(3)
_cell_angle_beta                 90.487(3)
_cell_angle_gamma                109.209(3)
_cell_formula_units_Z            2
_cell_length_a                   9.2946(3)
_cell_length_b                   10.3097(3)
_cell_length_c                   15.5461(6)
_cell_measurement_reflns_used    17904
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      73.670
_cell_measurement_theta_min      4.712
_cell_volume                     1355.99(9)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17904
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.670
_diffrn_reflns_theta_min         4.712
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.333
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76711
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015) 
Numerical absorption correction based on gaussian integration over 
   a multifaceted crystal model 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.104
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.086
_refine_diff_density_max         0.342
_refine_diff_density_min         -0.447
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     324
_refine_ls_number_reflns         5320
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0277
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0322P)²+0.4823P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0674
_refine_ls_wR_factor_ref         0.0706
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4628
_reflns_number_total             5320
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt03124k2.cif
_cod_data_source_block           FO7249_2aZnEt
_cod_depositor_comments
'Adding full bibliography for 7705549--7705563.cif.'
_cod_original_cell_volume        1355.99(8)
_cod_database_code               7705554
_shelx_shelxl_version_number     2018/3
_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. 
;
_shelx_estimated_absorpt_t_min   0.793
_shelx_estimated_absorpt_t_max   0.825
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
Zn1 Zn 0.30174(3) -0.03358(2) 0.64728(2) 0.02157(7) Uani 1 1 d . . . . .
Zn2 Zn 0.66688(2) 0.57089(2) 0.86129(2) 0.02053(7) Uani 1 1 d . . . . .
N1 N 0.29616(16) -0.16459(14) 0.71460(10) 0.0200(3) Uani 1 1 d . . . . .
N2 N 0.47868(16) 0.12181(14) 0.75253(10) 0.0192(3) Uani 1 1 d . . . . .
N3 N 0.49289(15) 0.41093(14) 0.75876(10) 0.0184(3) Uani 1 1 d . . . . .
N4 N 0.68044(16) 0.69226(14) 0.78559(10) 0.0199(3) Uani 1 1 d . . . . .
C1 C 0.19632(18) -0.30598(17) 0.69830(12) 0.0189(3) Uani 1 1 d . . . . .
C2 C 0.18247(19) -0.39968(18) 0.61212(12) 0.0220(4) Uani 1 1 d . . . . .
C3 C 0.0889(2) -0.54221(19) 0.59507(13) 0.0256(4) Uani 1 1 d . . . . .
H3 H 0.078836 -0.603770 0.536951 0.031 Uiso 1 1 calc R U . . .
C4 C 0.0104(2) -0.59596(19) 0.66105(14) 0.0290(4) Uani 1 1 d . . . . .
H4 H -0.048797 -0.694243 0.649389 0.035 Uiso 1 1 calc R U . . .
C5 C 0.0198(2) -0.50366(19) 0.74437(13) 0.0255(4) Uani 1 1 d . . . . .
H5 H -0.035103 -0.539580 0.789566 0.031 Uiso 1 1 calc R U . . .
C6 C 0.10818(19) -0.35887(18) 0.76360(12) 0.0211(3) Uani 1 1 d . . . . .
C7 C 0.2710(2) -0.3504(2) 0.53898(13) 0.0284(4) Uani 1 1 d . . . . .
H7A H 0.261852 -0.433023 0.488884 0.043 Uiso 1 1 calc R U . . .
H7B H 0.378998 -0.300478 0.561515 0.043 Uiso 1 1 calc R U . . .
H7C H 0.229786 -0.285706 0.518804 0.043 Uiso 1 1 calc R U . . .
C8 C 0.0963(2) -0.2630(2) 0.85168(13) 0.0255(4) Uani 1 1 d . . . . .
H8A H 0.003916 -0.310693 0.877097 0.038 Uiso 1 1 calc R U . . .
H8B H 0.090771 -0.173996 0.842554 0.038 Uiso 1 1 calc R U . . .
H8C H 0.186633 -0.241851 0.892723 0.038 Uiso 1 1 calc R U . . .
C9 C 0.39389(19) -0.10186(17) 0.79894(12) 0.0216(3) Uani 1 1 d . . . . .
H9A H 0.429529 -0.174228 0.814823 0.026 Uiso 1 1 calc R U . . .
H9AB H 0.335371 -0.068262 0.847186 0.026 Uiso 1 1 calc R U . . .
C10 C 0.53003(19) 0.02212(17) 0.78898(13) 0.0229(4) Uani 1 1 d . . . . .
H10A H 0.589271 0.073561 0.847850 0.027 Uiso 1 1 calc R U . . .
H10B H 0.597883 -0.014193 0.748433 0.027 Uiso 1 1 calc R U . . .
C11 C 0.61397(19) 0.22747(17) 0.73071(13) 0.0222(4) Uani 1 1 d . . . . .
H11A H 0.667555 0.177681 0.686648 0.027 Uiso 1 1 calc R U . . .
H11B H 0.685538 0.279892 0.785273 0.027 Uiso 1 1 calc R U . . .
C12 C 0.56903(19) 0.33223(17) 0.69284(12) 0.0207(3) Uani 1 1 d . . . . .
H12A H 0.661472 0.400301 0.677296 0.025 Uiso 1 1 calc R U . . .
H12B H 0.498786 0.280334 0.637699 0.025 Uiso 1 1 calc R U . . .
C13 C 0.40197(19) 0.19962(18) 0.81905(12) 0.0215(3) Uani 1 1 d . . . . .
H13A H 0.471506 0.249385 0.874653 0.026 Uiso 1 1 calc R U . . .
H13B H 0.308790 0.130948 0.833453 0.026 Uiso 1 1 calc R U . . .
C14 C 0.35846(19) 0.30746(17) 0.78325(12) 0.0214(3) Uani 1 1 d . . . . .
H14A H 0.283223 0.256639 0.730102 0.026 Uiso 1 1 calc R U . . .
H14B H 0.309203 0.359160 0.829150 0.026 Uiso 1 1 calc R U . . .
C15 C 0.43965(19) 0.50777(17) 0.72036(13) 0.0224(4) Uani 1 1 d . . . . .
H15A H 0.375870 0.548558 0.761856 0.027 Uiso 1 1 calc R U . . .
H15B H 0.375899 0.453097 0.663234 0.027 Uiso 1 1 calc R U . . .
C16 C 0.57531(19) 0.62714(17) 0.70452(12) 0.0213(3) Uani 1 1 d . . . . .
H16A H 0.628083 0.588803 0.654627 0.026 Uiso 1 1 calc R U . . .
H16B H 0.539766 0.699409 0.688423 0.026 Uiso 1 1 calc R U . . .
C17 C 0.78175(18) 0.83189(17) 0.79648(12) 0.0191(3) Uani 1 1 d . . . . .
C18 C 0.80370(19) 0.93309(18) 0.88052(12) 0.0225(4) Uani 1 1 d . . . . .
C19 C 0.8981(2) 1.07385(19) 0.89109(13) 0.0261(4) Uani 1 1 d . . . . .
H19 H 0.913973 1.140240 0.947961 0.031 Uiso 1 1 calc R U . . .
C20 C 0.9691(2) 1.11917(19) 0.82066(14) 0.0286(4) Uani 1 1 d . . . . .
H20 H 1.028218 1.216571 0.827921 0.034 Uiso 1 1 calc R U . . .
C21 C 0.9524(2) 1.01986(19) 0.73948(14) 0.0258(4) Uani 1 1 d . . . . .
H21 H 1.002647 1.049866 0.691224 0.031 Uiso 1 1 calc R U . . .
C22 C 0.86329(19) 0.87604(18) 0.72665(12) 0.0213(3) Uani 1 1 d . . . . .
C23 C 0.7236(2) 0.8942(2) 0.95888(13) 0.0318(4) Uani 1 1 d . . . . .
H23A H 0.727783 0.981192 1.003893 0.048 Uiso 1 1 calc R U . . .
H23B H 0.774374 0.841143 0.984817 0.048 Uiso 1 1 calc R U . . .
H23C H 0.616535 0.834918 0.939010 0.048 Uiso 1 1 calc R U . . .
C24 C 0.8690(2) 0.77209(19) 0.64035(13) 0.0255(4) Uani 1 1 d . . . . .
H24A H 0.958933 0.815572 0.611482 0.038 Uiso 1 1 calc R U . . .
H24B H 0.776064 0.747630 0.600715 0.038 Uiso 1 1 calc R U . . .
H24C H 0.875855 0.685545 0.652800 0.038 Uiso 1 1 calc R U . . .
C25 C 0.2253(2) 0.0153(2) 0.54523(14) 0.0306(4) Uani 1 1 d . . . . .
H25A H 0.127370 -0.060859 0.518374 0.037 Uiso 1 1 calc R U . . .
H25B H 0.202711 0.104380 0.568327 0.037 Uiso 1 1 calc R U . . .
C26 C 0.3298(3) 0.0354(3) 0.47231(15) 0.0396(5) Uani 1 1 d . . . . .
H26A H 0.274734 0.044991 0.421507 0.059 Uiso 1 1 calc R U . . .
H26B H 0.362937 -0.047389 0.453156 0.059 Uiso 1 1 calc R U . . .
H26C H 0.419470 0.121559 0.494859 0.059 Uiso 1 1 calc R U . . .
C27 C 0.7276(3) 0.5484(2) 0.97610(14) 0.0348(5) Uani 1 1 d . . . . .
H27A H 0.794896 0.643307 1.011994 0.042 Uiso 0.584(14) 1 calc R U P A 1
H27B H 0.633936 0.521914 1.007033 0.042 Uiso 0.584(14) 1 calc R U P A 1
H27C H 0.837435 0.607516 0.989201 0.042 Uiso 0.416(14) 1 calc R U P A 2
H27D H 0.673742 0.598522 1.019731 0.042 Uiso 0.416(14) 1 calc R U P A 2
C28 C 0.8080(13) 0.4440(8) 0.9796(4) 0.062(2) Uani 0.584(14) 1 d . . P A 1
H28A H 0.742441 0.347800 0.946946 0.093 Uiso 0.584(14) 1 calc R U P A 1
H28B H 0.829445 0.446364 1.041950 0.093 Uiso 0.584(14) 1 calc R U P A 1
H28C H 0.904462 0.470133 0.952331 0.093 Uiso 0.584(14) 1 calc R U P A 1
C28A C 0.7161(13) 0.4211(6) 1.0038(5) 0.042(3) Uani 0.416(14) 1 d . . P A 2
H28D H 0.608680 0.358971 0.996024 0.063 Uiso 0.416(14) 1 calc R U P A 2
H28E H 0.755356 0.448083 1.066794 0.063 Uiso 0.416(14) 1 calc R U P A 2
H28F H 0.776474 0.370399 0.967403 0.063 Uiso 0.416(14) 1 calc R U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
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
_geom_angle_publ_flag
N1 Zn1 C25 151.19(7) . . ?
N1 Zn1 N2 85.32(6) . . ?
C25 Zn1 N2 123.42(7) . . ?
N4 Zn2 C27 148.36(8) . . ?
N4 Zn2 N3 85.27(6) . . ?
C27 Zn2 N3 126.12(7) . . ?
C1 N1 C9 117.80(14) . . ?
C1 N1 Zn1 127.47(11) . . ?
C9 N1 Zn1 114.15(10) . . ?
C11 N2 C13 108.00(13) . . ?
C11 N2 C10 108.68(13) . . ?
C13 N2 C10 111.15(14) . . ?
C11 N2 Zn1 121.22(11) . . ?
C13 N2 Zn1 107.88(10) . . ?
C10 N2 Zn1 99.61(9) . . ?
C14 N3 C12 108.77(13) . . ?
C14 N3 C15 108.44(13) . . ?
C12 N3 C15 110.76(14) . . ?
C14 N3 Zn2 120.78(11) . . ?
C12 N3 Zn2 108.66(10) . . ?
C15 N3 Zn2 98.92(9) . . ?
C17 N4 C16 117.32(14) . . ?
C17 N4 Zn2 128.31(11) . . ?
C16 N4 Zn2 114.31(10) . . ?
N1 C1 C6 122.92(16) . . ?
N1 C1 C2 118.57(16) . . ?
C6 C1 C2 118.51(15) . . ?
C3 C2 C1 119.80(17) . . ?
C3 C2 C7 118.66(17) . . ?
C1 C2 C7 121.50(15) . . ?
C4 C3 C2 121.47(18) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C3 C4 C5 118.78(16) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
C4 C5 C6 121.68(18) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C5 C6 C1 119.54(17) . . ?
C5 C6 C8 118.05(17) . . ?
C1 C6 C8 122.26(15) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 C10 108.90(14) . . ?
N1 C9 H9A 109.9 . . ?
C10 C9 H9A 109.9 . . ?
N1 C9 H9AB 109.9 . . ?
C10 C9 H9AB 109.9 . . ?
H9A C9 H9AB 108.3 . . ?
N2 C10 C9 110.66(13) . . ?
N2 C10 H10A 109.5 . . ?
C9 C10 H10A 109.5 . . ?
N2 C10 H10B 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
N2 C11 C12 111.25(13) . . ?
N2 C11 H11A 109.4 . . ?
C12 C11 H11A 109.4 . . ?
N2 C11 H11B 109.4 . . ?
C12 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
N3 C12 C11 110.24(14) . . ?
N3 C12 H12A 109.6 . . ?
C11 C12 H12A 109.6 . . ?
N3 C12 H12B 109.6 . . ?
C11 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
N2 C13 C14 110.74(15) . . ?
N2 C13 H13A 109.5 . . ?
C14 C13 H13A 109.5 . . ?
N2 C13 H13B 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 108.1 . . ?
N3 C14 C13 111.86(13) . . ?
N3 C14 H14A 109.2 . . ?
C13 C14 H14A 109.2 . . ?
N3 C14 H14B 109.2 . . ?
C13 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
N3 C15 C16 110.41(13) . . ?
N3 C15 H15A 109.6 . . ?
C16 C15 H15A 109.6 . . ?
N3 C15 H15B 109.6 . . ?
C16 C15 H15B 109.6 . . ?
H15A C15 H15B 108.1 . . ?
N4 C16 C15 108.97(14) . . ?
N4 C16 H16A 109.9 . . ?
C15 C16 H16A 109.9 . . ?
N4 C16 H16B 109.9 . . ?
C15 C16 H16B 109.9 . . ?
H16A C16 H16B 108.3 . . ?
N4 C17 C22 122.39(16) . . ?
N4 C17 C18 119.23(16) . . ?
C22 C17 C18 118.38(15) . . ?
C19 C18 C17 119.86(18) . . ?
C19 C18 C23 118.32(17) . . ?
C17 C18 C23 121.79(16) . . ?
C20 C19 C18 121.56(18) . . ?
C20 C19 H19 119.2 . . ?
C18 C19 H19 119.2 . . ?
C21 C20 C19 118.73(17) . . ?
C21 C20 H20 120.6 . . ?
C19 C20 H20 120.6 . . ?
C20 C21 C22 121.66(18) . . ?
C20 C21 H21 119.2 . . ?
C22 C21 H21 119.2 . . ?
C21 C22 C17 119.55(17) . . ?
C21 C22 C24 117.88(17) . . ?
C17 C22 C24 122.37(15) . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 Zn1 116.57(14) . . ?
C26 C25 H25A 108.1 . . ?
Zn1 C25 H25A 108.1 . . ?
C26 C25 H25B 108.1 . . ?
Zn1 C25 H25B 108.1 . . ?
H25A C25 H25B 107.3 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28A C27 Zn2 130.7(3) . . ?
C28 C27 Zn2 120.4(3) . . ?
C28 C27 H27A 107.2 . . ?
Zn2 C27 H27A 107.2 . . ?
C28 C27 H27B 107.2 . . ?
Zn2 C27 H27B 107.2 . . ?
H27A C27 H27B 106.9 . . ?
C28A C27 H27C 104.6 . . ?
Zn2 C27 H27C 104.6 . . ?
C28A C27 H27D 104.6 . . ?
Zn2 C27 H27D 104.6 . . ?
H27C C27 H27D 105.7 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C28A H28D 109.5 . . ?
C27 C28A H28E 109.5 . . ?
H28D C28A H28E 109.5 . . ?
C27 C28A H28F 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 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 N1 1.8920(14) . ?
Zn1 C25 1.9723(19) . ?
Zn1 N2 2.2060(14) . ?
Zn2 N4 1.8965(14) . ?
Zn2 C27 1.958(2) . ?
Zn2 N3 2.1842(14) . ?
N1 C1 1.405(2) . ?
N1 C9 1.461(2) . ?
N2 C11 1.474(2) . ?
N2 C13 1.483(2) . ?
N2 C10 1.487(2) . ?
N3 C14 1.475(2) . ?
N3 C12 1.479(2) . ?
N3 C15 1.488(2) . ?
N4 C17 1.404(2) . ?
N4 C16 1.456(2) . ?
C1 C6 1.412(3) . ?
C1 C2 1.420(3) . ?
C2 C3 1.395(2) . ?
C2 C7 1.502(3) . ?
C3 C4 1.386(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.386(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.400(2) . ?
C5 H5 0.9500 . ?
C6 C8 1.505(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.515(2) . ?
C9 H9A 0.9900 . ?
C9 H9AB 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.515(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.520(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.517(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C22 1.412(3) . ?
C17 C18 1.420(2) . ?
C18 C19 1.394(2) . ?
C18 C23 1.503(3) . ?
C19 C20 1.385(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.384(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.402(2) . ?
C21 H21 0.9500 . ?
C22 C24 1.509(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.508(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28A 1.452(6) . ?
C27 C28 1.509(6) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 H27C 0.9900 . ?
C27 H27D 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?
