#------------------------------------------------------------------------------
#$Date: 2026-05-12 03:35:23 +0200 (Tue, 12 May 2026) $
#$Revision: 305930 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/7/25/19/7251973.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_7251973
loop_
_publ_author_name
'Jeaydi, Towhidi Illius'
'Chen, Wei-Yuan'
'Tedesco, Michael D.'
'Schrage, Briana R.'
'Nemykin, Victor N.'
'Ziegler, Christopher J.'
_publ_section_title
;
 Closing and coupling: metal linked biliazine dimers
;
_journal_issue                   27
_journal_name_full               'RSC Advances'
_journal_page_first              24747
_journal_page_last               24751
_journal_paper_doi               10.1039/D6RA01668E
_journal_volume                  16
_journal_year                    2026
_chemical_formula_moiety         'C66 H50 N20 O4 Zn3, 2(C3 H7 N O)'
_chemical_formula_sum            'C72 H64 N22 O6 Zn3'
_chemical_formula_weight         1529.56
_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   mixed
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2026-04-01 deposited with the CCDC.	2026-05-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 124.932(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.5950(13)
_cell_length_b                   17.0614(8)
_cell_length_c                   20.0999(10)
_cell_measurement_reflns_used    9953
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66.26
_cell_measurement_theta_min      3.45
_cell_volume                     7196.0(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1461
_diffrn_reflns_av_unetI/netI     0.1083
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            88274
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.506
_diffrn_reflns_theta_min         3.338
_exptl_absorpt_coefficient_mu    1.724
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.5645
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3152
_exptl_crystal_size_max          0.548
_exptl_crystal_size_mid          0.098
_exptl_crystal_size_min          0.086
_refine_diff_density_max         0.884
_refine_diff_density_min         -0.689
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     472
_refine_ls_number_reflns         6383
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.1040
_refine_ls_R_factor_gt           0.0835
_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)+(0.0001P)²+57.1997P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1847
_refine_ls_wR_factor_ref         0.1963
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5134
_reflns_number_total             6383
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6ra01668e2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7251973
_shelx_shelxl_version_number     2019/1
_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'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_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 0.4369(3) 0.4433(3) 0.6320(3) 0.0410(12) Uani 1 1 d . . . . .
C2 C 0.4926(3) 0.4114(3) 0.6451(3) 0.0484(14) Uani 1 1 d . . . . .
H2 H 0.533540 0.431141 0.686125 0.058 Uiso 1 1 calc R U . . .
C3 C 0.4850(3) 0.3501(4) 0.5956(4) 0.0575(16) Uani 1 1 d . . . . .
H3 H 0.521799 0.326682 0.603431 0.069 Uiso 1 1 calc R U . . .
C4 C 0.4242(3) 0.3208(4) 0.5337(4) 0.0582(17) Uani 1 1 d . . . . .
H4 H 0.421051 0.279405 0.499909 0.070 Uiso 1 1 calc R U . . .
C5 C 0.3700(3) 0.3511(4) 0.5218(4) 0.0557(16) Uani 1 1 d . . . . .
H5 H 0.329146 0.331230 0.480510 0.067 Uiso 1 1 calc R U . . .
C6 C 0.3766(3) 0.4126(3) 0.5725(3) 0.0447(13) Uani 1 1 d . . . . .
C7 C 0.3339(2) 0.4570(3) 0.5796(3) 0.0421(13) Uani 1 1 d . . . . .
C8 C 0.2283(3) 0.4691(3) 0.5446(3) 0.0444(13) Uani 1 1 d . . . . .
C9 C 0.1614(3) 0.4446(4) 0.4967(3) 0.0488(14) Uani 1 1 d . . . . .
C10 C 0.1276(3) 0.3895(4) 0.4347(4) 0.0673(19) Uani 1 1 d . . . . .
H10 H 0.146954 0.360193 0.414086 0.081 Uiso 1 1 calc R U . . .
C11 C 0.0635(4) 0.3803(5) 0.4049(5) 0.086(3) Uani 1 1 d . . . . .
H11 H 0.038420 0.343928 0.362287 0.103 Uiso 1 1 calc R U . . .
C12 C 0.0351(4) 0.4223(6) 0.4352(5) 0.093(3) Uani 1 1 d . . . . .
H12 H -0.008843 0.414644 0.412322 0.112 Uiso 1 1 calc R U . . .
C13 C 0.0691(3) 0.4743(5) 0.4972(4) 0.073(2) Uani 1 1 d . . . . .
H13 H 0.049974 0.501858 0.519118 0.088 Uiso 1 1 calc R U . . .
C14 C 0.1325(3) 0.4856(4) 0.5271(3) 0.0517(15) Uani 1 1 d . . . . .
C15 C 0.1821(2) 0.5359(3) 0.5925(3) 0.0446(13) Uani 1 1 d . . . . .
C16 C 0.2112(2) 0.6293(3) 0.6925(3) 0.0412(12) Uani 1 1 d . . . . .
C17 C 0.1924(3) 0.6778(3) 0.7360(3) 0.0408(12) Uani 1 1 d . . . . .
C18 C 0.1352(3) 0.6855(4) 0.7284(3) 0.0482(14) Uani 1 1 d . . . . .
H18 H 0.098238 0.656776 0.689157 0.058 Uiso 1 1 calc R U . . .
C19 C 0.1352(3) 0.7380(4) 0.7820(4) 0.0519(15) Uani 1 1 d . . . . .
H19 H 0.096976 0.745311 0.778715 0.062 Uiso 1 1 calc R U . . .
C20 C 0.1892(3) 0.7798(4) 0.8399(4) 0.0550(15) Uani 1 1 d . . . . .
H20 H 0.187354 0.814560 0.875406 0.066 Uiso 1 1 calc R U . . .
C21 C 0.2456(3) 0.7712(3) 0.8461(3) 0.0475(14) Uani 1 1 d . . . . .
H21 H 0.282584 0.799756 0.885584 0.057 Uiso 1 1 calc R U . . .
C22 C 0.2468(3) 0.7202(3) 0.7937(3) 0.0425(13) Uani 1 1 d . . . . .
C23 C 0.2972(3) 0.6960(3) 0.7843(3) 0.0437(13) Uani 1 1 d . . . . .
C24 C 0.4044(2) 0.7004(3) 0.8250(3) 0.0427(13) Uani 1 1 d . . . . .
C25 C 0.4653(3) 0.7332(4) 0.8775(3) 0.0461(13) Uani 1 1 d . . . . .
C26 C 0.4931(3) 0.7891(4) 0.9394(4) 0.0528(15) Uani 1 1 d . . . . .
H26 H 0.468426 0.816446 0.953590 0.063 Uiso 1 1 calc R U . . .
C27 C 0.5575(3) 0.8035(4) 0.9794(4) 0.0637(18) Uani 1 1 d . . . . .
H27 H 0.577496 0.840411 1.022570 0.076 Uiso 1 1 calc R U . . .
C28 C 0.5943(3) 0.7643(4) 0.9575(4) 0.0651(19) Uani 1 1 d . . . . .
H28 H 0.638393 0.776274 0.985766 0.078 Uiso 1 1 calc R U . . .
C29 C 0.5683(3) 0.7098(4) 0.8969(4) 0.0531(15) Uani 1 1 d . . . . .
H29 H 0.593143 0.683733 0.882361 0.064 Uiso 1 1 calc R U . . .
C30 C 0.5027(3) 0.6941(3) 0.8570(3) 0.0465(14) Uani 1 1 d . . . . .
C31 C 0.3777(3) 0.4928(4) 0.8459(3) 0.0495(14) Uani 1 1 d . . . . .
H31 H 0.397821 0.541812 0.868487 0.059 Uiso 1 1 calc R U . . .
C32 C 0.4230(4) 0.4502(4) 0.9839(4) 0.0646(18) Uani 1 1 d . . . . .
H32A H 0.459220 0.413996 1.009891 0.097 Uiso 1 1 calc R U . . .
H32B H 0.396812 0.440360 1.004305 0.097 Uiso 1 1 calc R U . . .
H32C H 0.438643 0.504302 0.996255 0.097 Uiso 1 1 calc R U . . .
C33 C 0.3538(4) 0.3621(4) 0.8676(4) 0.0667(19) Uani 1 1 d . . . . .
H33A H 0.328965 0.360642 0.808231 0.100 Uiso 1 1 calc R U . . .
H33B H 0.325336 0.353691 0.884895 0.100 Uiso 1 1 calc R U . . .
H33C H 0.386196 0.320771 0.890261 0.100 Uiso 1 1 calc R U . . .
C34 C 0.3062(5) 0.8482(6) 0.6597(6) 0.105(3) Uani 1 1 d . . . . .
H34 H 0.334408 0.809869 0.697867 0.126 Uiso 1 1 calc R U . . .
C35 C 0.3284(7) 0.9223(8) 0.7742(8) 0.146(5) Uani 1 1 d . U . . .
H35A H 0.360757 0.963631 0.798602 0.219 Uiso 1 1 calc R U . . .
H35B H 0.347712 0.872396 0.801598 0.219 Uiso 1 1 calc R U . . .
H35C H 0.294000 0.935611 0.780202 0.219 Uiso 1 1 calc R U . . .
C36 C 0.2726(4) 0.9869(6) 0.6463(5) 0.102(3) Uani 1 1 d . . . . .
H36A H 0.305237 1.023760 0.654650 0.153 Uiso 1 1 calc R U . . .
H36B H 0.249730 1.009705 0.667460 0.153 Uiso 1 1 calc R U . . .
H36C H 0.242535 0.976274 0.588203 0.153 Uiso 1 1 calc R U . . .
N1 N 0.4293(2) 0.5044(3) 0.6694(2) 0.0397(10) Uani 1 1 d . . . . .
N2 N 0.3655(2) 0.5117(3) 0.6378(2) 0.0415(11) Uani 1 1 d . . . . .
N3 N 0.2695(2) 0.4398(3) 0.5340(3) 0.0464(12) Uani 1 1 d . . . . .
N4 N 0.2382(2) 0.5251(3) 0.6011(2) 0.0444(11) Uani 1 1 d . . . . .
N5 N 0.1689(2) 0.5827(3) 0.6337(3) 0.0474(12) Uani 1 1 d . . . . .
N6 N 0.2734(2) 0.6408(3) 0.7221(2) 0.0402(10) Uani 1 1 d . . . . .
N7 N 0.3545(2) 0.7232(3) 0.8290(3) 0.0434(11) Uani 1 1 d . . . . .
N8 N 0.4044(2) 0.6469(3) 0.7761(2) 0.0423(11) Uani 1 1 d . . . . .
N9 N 0.4657(2) 0.6418(3) 0.7955(3) 0.0436(11) Uani 1 1 d . . . . .
N10 N 0.3848(2) 0.4383(3) 0.8966(3) 0.0521(13) Uani 1 1 d . . . . .
N11 N 0.3024(5) 0.9151(5) 0.6883(5) 0.119(3) Uani 1 1 d . . . . .
O1 O 0.34748(18) 0.4860(2) 0.7718(2) 0.0497(10) Uani 1 1 d . . . . .
O2 O 0.2985(2) 0.6731(2) 0.5896(2) 0.0542(10) Uani 1 1 d G . . . .
H2A H 0.292695 0.722598 0.593459 0.081 Uiso 1 1 d DG U . . .
H2B H 0.277052 0.664341 0.537689 0.081 Uiso 1 1 d DG U . . .
O3 O 0.2758(3) 0.8307(3) 0.5863(3) 0.0913(18) Uani 1 1 d . . . . .
Zn1 Zn 0.32496(3) 0.58164(4) 0.68466(4) 0.0421(2) Uani 1 1 d D . . . .
Zn2 Zn 0.500000 0.57287(6) 0.750000 0.0405(3) Uani 1 2 d S T P . .
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
_geom_angle_publ_flag
N1 C1 C2 130.1(5) . . ?
N1 C1 C6 108.7(5) . . ?
C2 C1 C6 121.2(5) . . ?
C3 C2 C1 116.8(5) . . ?
C3 C2 H2 121.6 . . ?
C1 C2 H2 121.6 . . ?
C2 C3 C4 122.2(6) . . ?
C2 C3 H3 118.9 . . ?
C4 C3 H3 118.9 . . ?
C5 C4 C3 120.9(6) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C4 C5 C6 117.9(6) . . ?
C4 C5 H5 121.1 . . ?
C6 C5 H5 121.1 . . ?
C7 C6 C5 134.5(5) . . ?
C7 C6 C1 104.6(5) . . ?
C5 C6 C1 120.9(5) . . ?
N2 C7 N3 128.2(5) . . ?
N2 C7 C6 110.3(5) . . ?
N3 C7 C6 121.3(5) . . ?
N3 C8 N4 128.1(5) . . ?
N3 C8 C9 122.6(5) . . ?
N4 C8 C9 109.3(5) . . ?
C14 C9 C10 121.2(6) . . ?
C14 C9 C8 106.5(5) . . ?
C10 C9 C8 132.3(6) . . ?
C11 C10 C9 115.7(7) . . ?
C11 C10 H10 122.1 . . ?
C9 C10 H10 122.1 . . ?
C12 C11 C10 122.5(7) . . ?
C12 C11 H11 118.8 . . ?
C10 C11 H11 118.8 . . ?
C13 C12 C11 121.2(7) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C12 C13 C14 117.6(7) . . ?
C12 C13 H13 121.2 . . ?
C14 C13 H13 121.2 . . ?
C13 C14 C9 121.8(6) . . ?
C13 C14 C15 131.8(6) . . ?
C9 C14 C15 106.4(5) . . ?
N5 C15 N4 129.2(5) . . ?
N5 C15 C14 120.7(5) . . ?
N4 C15 C14 110.1(5) . . ?
N5 C16 N6 129.4(5) . . ?
N5 C16 C17 119.5(5) . . ?
N6 C16 C17 111.1(5) . . ?
C18 C17 C22 121.9(5) . . ?
C18 C17 C16 132.2(5) . . ?
C22 C17 C16 105.9(5) . . ?
C17 C18 C19 116.1(5) . . ?
C17 C18 H18 122.0 . . ?
C19 C18 H18 122.0 . . ?
C20 C19 C18 122.2(6) . . ?
C20 C19 H19 118.9 . . ?
C18 C19 H19 118.9 . . ?
C21 C20 C19 120.6(6) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C22 C21 C20 118.4(6) . . ?
C22 C21 H21 120.8 . . ?
C20 C21 H21 120.8 . . ?
C21 C22 C17 120.7(5) . . ?
C21 C22 C23 133.0(5) . . ?
C17 C22 C23 106.2(5) . . ?
N7 C23 N6 127.3(5) . . ?
N7 C23 C22 122.8(5) . . ?
N6 C23 C22 109.9(5) . . ?
N8 C24 N7 128.5(5) . . ?
N8 C24 C25 110.8(5) . . ?
N7 C24 C25 120.7(5) . . ?
C26 C25 C24 136.2(6) . . ?
C26 C25 C30 119.9(5) . . ?
C24 C25 C30 103.9(5) . . ?
C27 C26 C25 118.0(6) . . ?
C27 C26 H26 121.0 . . ?
C25 C26 H26 121.0 . . ?
C26 C27 C28 121.4(6) . . ?
C26 C27 H27 119.3 . . ?
C28 C27 H27 119.3 . . ?
C29 C28 C27 121.8(6) . . ?
C29 C28 H28 119.1 . . ?
C27 C28 H28 119.1 . . ?
C28 C29 C30 116.9(6) . . ?
C28 C29 H29 121.6 . . ?
C30 C29 H29 121.6 . . ?
N9 C30 C25 109.7(5) . . ?
N9 C30 C29 128.3(6) . . ?
C25 C30 C29 122.0(5) . . ?
O1 C31 N10 125.7(6) . . ?
O1 C31 H31 117.1 . . ?
N10 C31 H31 117.1 . . ?
N10 C32 H32A 109.5 . . ?
N10 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N10 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N10 C33 H33A 109.5 . . ?
N10 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N10 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O3 C34 N11 125.1(10) . . ?
O3 C34 H34 117.4 . . ?
N11 C34 H34 117.4 . . ?
N11 C35 H35A 109.5 . . ?
N11 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
N11 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N11 C36 H36A 109.5 . . ?
N11 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
N11 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C1 N1 N2 108.7(4) . . ?
C1 N1 Zn2 123.5(4) . . ?
N2 N1 Zn2 127.6(3) . . ?
C7 N2 N1 107.6(4) . . ?
C7 N2 Zn1 124.9(4) . . ?
N1 N2 Zn1 126.7(3) . . ?
C8 N3 C7 125.7(5) . . ?
C15 N4 C8 107.7(4) . . ?
C15 N4 Zn1 126.6(4) . . ?
C8 N4 Zn1 125.6(4) . . ?
C16 N5 C15 123.4(5) . . ?
C16 N6 C23 106.9(5) . . ?
C16 N6 Zn1 126.2(4) . . ?
C23 N6 Zn1 126.8(4) . . ?
C23 N7 C24 125.3(5) . . ?
C24 N8 N9 108.2(4) . . ?
C24 N8 Zn1 126.3(4) . . ?
N9 N8 Zn1 125.5(3) . . ?
C30 N9 N8 107.4(5) . . ?
C30 N9 Zn2 122.9(4) . . ?
N8 N9 Zn2 129.7(3) . . ?
C31 N10 C32 122.4(5) . . ?
C31 N10 C33 121.3(5) . . ?
C32 N10 C33 116.3(5) . . ?
C34 N11 C36 129.6(9) . . ?
C34 N11 C35 119.7(10) . . ?
C36 N11 C35 110.7(9) . . ?
C31 O1 Zn1 125.9(4) . . ?
Zn1 O2 H2A 125.6 . . ?
Zn1 O2 H2B 125.2 . . ?
H2A O2 H2B 104.5 . . ?
N4 Zn1 N6 85.06(18) . . ?
N4 Zn1 N8 170.72(19) . . ?
N6 Zn1 N8 85.70(17) . . ?
N4 Zn1 N2 87.08(18) . . ?
N6 Zn1 N2 171.98(17) . . ?
N8 Zn1 N2 102.14(17) . . ?
N4 Zn1 O1 88.33(16) . . ?
N6 Zn1 O1 90.18(16) . . ?
N8 Zn1 O1 90.88(16) . . ?
N2 Zn1 O1 88.02(16) . . ?
N4 Zn1 O2 88.48(16) . . ?
N6 Zn1 O2 91.47(17) . . ?
N8 Zn1 O2 92.57(17) . . ?
N2 Zn1 O2 89.89(17) . . ?
O1 Zn1 O2 176.27(15) . . ?
N9 Zn2 N9 107.0(3) 2_656 . ?
N9 Zn2 N1 114.39(18) 2_656 . ?
N9 Zn2 N1 106.89(18) . . ?
N9 Zn2 N1 106.89(18) 2_656 2_656 ?
N9 Zn2 N1 114.39(18) . 2_656 ?
N1 Zn2 N1 107.5(2) . 2_656 ?
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
C1 N1 1.362(7) . ?
C1 C2 1.402(8) . ?
C1 C6 1.405(8) . ?
C2 C3 1.379(9) . ?
C2 H2 0.9500 . ?
C3 C4 1.414(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.369(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.403(8) . ?
C5 H5 0.9500 . ?
C6 C7 1.402(8) . ?
C7 N2 1.346(7) . ?
C7 N3 1.383(7) . ?
C8 N3 1.292(8) . ?
C8 N4 1.391(7) . ?
C8 C9 1.464(8) . ?
C9 C14 1.388(9) . ?
C9 C10 1.397(9) . ?
C10 C11 1.396(10) . ?
C10 H10 0.9500 . ?
C11 C12 1.384(12) . ?
C11 H11 0.9500 . ?
C12 C13 1.363(10) . ?
C12 H12 0.9500 . ?
C13 C14 1.383(9) . ?
C13 H13 0.9500 . ?
C14 C15 1.471(8) . ?
C15 N5 1.327(8) . ?
C15 N4 1.356(8) . ?
C16 N5 1.317(7) . ?
C16 N6 1.357(7) . ?
C16 C17 1.470(8) . ?
C17 C18 1.388(8) . ?
C17 C22 1.400(8) . ?
C18 C19 1.403(9) . ?
C18 H18 0.9500 . ?
C19 C20 1.389(9) . ?
C19 H19 0.9500 . ?
C20 C21 1.383(9) . ?
C20 H20 0.9500 . ?
C21 C22 1.382(8) . ?
C21 H21 0.9500 . ?
C22 C23 1.466(8) . ?
C23 N7 1.290(7) . ?
C23 N6 1.397(7) . ?
C24 N8 1.342(7) . ?
C24 N7 1.380(7) . ?
C24 C25 1.403(8) . ?
C25 C26 1.398(8) . ?
C25 C30 1.410(8) . ?
C26 C27 1.380(9) . ?
C26 H26 0.9500 . ?
C27 C28 1.417(10) . ?
C27 H27 0.9500 . ?
C28 C29 1.364(9) . ?
C28 H28 0.9500 . ?
C29 C30 1.410(8) . ?
C29 H29 0.9500 . ?
C30 N9 1.372(7) . ?
C31 O1 1.228(7) . ?
C31 N10 1.314(8) . ?
C31 H31 0.9500 . ?
C32 N10 1.453(7) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 N10 1.459(8) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 O3 1.248(10) . ?
C34 N11 1.306(12) . ?
C34 H34 0.9500 . ?
C35 N11 1.459(14) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 N11 1.434(12) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
N1 N2 1.377(6) . ?
N1 Zn2 1.977(4) . ?
N2 Zn1 2.124(5) . ?
N4 Zn1 2.100(4) . ?
N6 Zn1 2.112(5) . ?
N8 N9 1.387(6) . ?
N8 Zn1 2.115(4) . ?
N9 Zn2 1.976(5) . ?
O1 Zn1 2.216(4) . ?
O2 Zn1 2.250(4) . ?
O2 H2A 0.8693 . ?
O2 H2B 0.8696 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 -178.3(6) . . . . ?
C6 C1 C2 C3 1.5(8) . . . . ?
C1 C2 C3 C4 0.8(9) . . . . ?
C2 C3 C4 C5 -1.9(11) . . . . ?
C3 C4 C5 C6 0.6(10) . . . . ?
C4 C5 C6 C7 -179.0(7) . . . . ?
C4 C5 C6 C1 1.7(9) . . . . ?
N1 C1 C6 C7 -2.4(6) . . . . ?
C2 C1 C6 C7 177.8(5) . . . . ?
N1 C1 C6 C5 177.1(5) . . . . ?
C2 C1 C6 C5 -2.8(9) . . . . ?
C5 C6 C7 N2 -178.0(6) . . . . ?
C1 C6 C7 N2 1.4(6) . . . . ?
C5 C6 C7 N3 5.2(10) . . . . ?
C1 C6 C7 N3 -175.4(5) . . . . ?
N3 C8 C9 C14 177.5(5) . . . . ?
N4 C8 C9 C14 -1.3(6) . . . . ?
N3 C8 C9 C10 0.6(11) . . . . ?
N4 C8 C9 C10 -178.2(7) . . . . ?
C14 C9 C10 C11 1.3(11) . . . . ?
C8 C9 C10 C11 177.9(7) . . . . ?
C9 C10 C11 C12 -0.7(13) . . . . ?
C10 C11 C12 C13 -1.1(16) . . . . ?
C11 C12 C13 C14 2.0(14) . . . . ?
C12 C13 C14 C9 -1.4(12) . . . . ?
C12 C13 C14 C15 -179.6(8) . . . . ?
C10 C9 C14 C13 -0.3(10) . . . . ?
C8 C9 C14 C13 -177.7(6) . . . . ?
C10 C9 C14 C15 178.3(6) . . . . ?
C8 C9 C14 C15 0.9(6) . . . . ?
C13 C14 C15 N5 -1.5(11) . . . . ?
C9 C14 C15 N5 -179.9(5) . . . . ?
C13 C14 C15 N4 178.1(7) . . . . ?
C9 C14 C15 N4 -0.3(7) . . . . ?
N5 C16 C17 C18 0.6(9) . . . . ?
N6 C16 C17 C18 -179.1(6) . . . . ?
N5 C16 C17 C22 -179.9(5) . . . . ?
N6 C16 C17 C22 0.4(6) . . . . ?
C22 C17 C18 C19 -0.1(8) . . . . ?
C16 C17 C18 C19 179.4(5) . . . . ?
C17 C18 C19 C20 -0.4(9) . . . . ?
C18 C19 C20 C21 0.5(9) . . . . ?
C19 C20 C21 C22 -0.1(9) . . . . ?
C20 C21 C22 C17 -0.4(8) . . . . ?
C20 C21 C22 C23 -178.6(6) . . . . ?
C18 C17 C22 C21 0.5(8) . . . . ?
C16 C17 C22 C21 -179.0(5) . . . . ?
C18 C17 C22 C23 179.1(5) . . . . ?
C16 C17 C22 C23 -0.5(6) . . . . ?
C21 C22 C23 N7 -0.9(10) . . . . ?
C17 C22 C23 N7 -179.2(5) . . . . ?
C21 C22 C23 N6 178.7(6) . . . . ?
C17 C22 C23 N6 0.4(6) . . . . ?
N8 C24 C25 C26 -179.6(7) . . . . ?
N7 C24 C25 C26 -0.6(11) . . . . ?
N8 C24 C25 C30 -0.8(6) . . . . ?
N7 C24 C25 C30 178.3(5) . . . . ?
C24 C25 C26 C27 177.9(7) . . . . ?
C30 C25 C26 C27 -0.8(9) . . . . ?
C25 C26 C27 C28 1.4(11) . . . . ?
C26 C27 C28 C29 -1.0(12) . . . . ?
C27 C28 C29 C30 -0.1(11) . . . . ?
C26 C25 C30 N9 179.5(5) . . . . ?
C24 C25 C30 N9 0.4(6) . . . . ?
C26 C25 C30 C29 -0.3(9) . . . . ?
C24 C25 C30 C29 -179.4(6) . . . . ?
C28 C29 C30 N9 -179.0(6) . . . . ?
C28 C29 C30 C25 0.8(10) . . . . ?
C2 C1 N1 N2 -177.6(5) . . . . ?
C6 C1 N1 N2 2.6(6) . . . . ?
C2 C1 N1 Zn2 6.1(8) . . . . ?
C6 C1 N1 Zn2 -173.7(4) . . . . ?
N3 C7 N2 N1 176.7(5) . . . . ?
C6 C7 N2 N1 0.2(6) . . . . ?
N3 C7 N2 Zn1 6.6(8) . . . . ?
C6 C7 N2 Zn1 -170.0(4) . . . . ?
C1 N1 N2 C7 -1.7(6) . . . . ?
Zn2 N1 N2 C7 174.4(4) . . . . ?
C1 N1 N2 Zn1 168.2(3) . . . . ?
Zn2 N1 N2 Zn1 -15.7(6) . . . . ?
N4 C8 N3 C7 2.2(9) . . . . ?
C9 C8 N3 C7 -176.3(5) . . . . ?
N2 C7 N3 C8 -7.1(9) . . . . ?
C6 C7 N3 C8 169.0(6) . . . . ?
N5 C15 N4 C8 179.1(6) . . . . ?
C14 C15 N4 C8 -0.5(6) . . . . ?
N5 C15 N4 Zn1 -0.7(9) . . . . ?
C14 C15 N4 Zn1 179.7(4) . . . . ?
N3 C8 N4 C15 -177.6(6) . . . . ?
C9 C8 N4 C15 1.1(6) . . . . ?
N3 C8 N4 Zn1 2.2(8) . . . . ?
C9 C8 N4 Zn1 -179.1(4) . . . . ?
N6 C16 N5 C15 0.9(9) . . . . ?
C17 C16 N5 C15 -178.7(5) . . . . ?
N4 C15 N5 C16 1.0(9) . . . . ?
C14 C15 N5 C16 -179.5(5) . . . . ?
N5 C16 N6 C23 -179.8(5) . . . . ?
C17 C16 N6 C23 -0.2(6) . . . . ?
N5 C16 N6 Zn1 -2.7(8) . . . . ?
C17 C16 N6 Zn1 176.9(3) . . . . ?
N7 C23 N6 C16 179.5(5) . . . . ?
C22 C23 N6 C16 -0.1(6) . . . . ?
N7 C23 N6 Zn1 2.4(8) . . . . ?
C22 C23 N6 Zn1 -177.2(3) . . . . ?
N6 C23 N7 C24 -2.2(9) . . . . ?
C22 C23 N7 C24 177.4(5) . . . . ?
N8 C24 N7 C23 -0.2(9) . . . . ?
C25 C24 N7 C23 -179.1(5) . . . . ?
N7 C24 N8 N9 -178.1(5) . . . . ?
C25 C24 N8 N9 0.8(6) . . . . ?
N7 C24 N8 Zn1 2.1(8) . . . . ?
C25 C24 N8 Zn1 -178.9(4) . . . . ?
C25 C30 N9 N8 0.1(6) . . . . ?
C29 C30 N9 N8 179.9(6) . . . . ?
C25 C30 N9 Zn2 -178.5(4) . . . . ?
C29 C30 N9 Zn2 1.3(9) . . . . ?
C24 N8 N9 C30 -0.5(6) . . . . ?
Zn1 N8 N9 C30 179.2(4) . . . . ?
C24 N8 N9 Zn2 177.9(4) . . . . ?
Zn1 N8 N9 Zn2 -2.3(6) . . . . ?
O1 C31 N10 C32 178.1(6) . . . . ?
O1 C31 N10 C33 -2.4(10) . . . . ?
O3 C34 N11 C36 -11(2) . . . . ?
O3 C34 N11 C35 165.6(12) . . . . ?
N10 C31 O1 Zn1 171.6(5) . . . . ?
