#------------------------------------------------------------------------------
#$Date: 2019-11-17 15:22:53 +0200 (Sun, 17 Nov 2019) $
#$Revision: 230842 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/63/7156379.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_7156379
loop_
_publ_author_name
'Liebold, Martin'
'Sharikow, Eugen'
'Seikel, Elisabeth'
'Trombach, Lukas'
'Harms, Klaus'
'Zimcik, Petr'
'Novakova, Veronika'
'Tonner, Ralf'
'Sundermeyer, Jörg'
_publ_section_title
;
 An experimental and computational study on isomerically pure, soluble
 azaphthalocyanines and their complexes and boron azasubphthalocyanines of
 a varying number of aza units.
;
_journal_issue                   35
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              6586
_journal_page_last               6599
_journal_paper_doi               10.1039/c8ob01705k
_journal_volume                  16
_journal_year                    2018
_chemical_formula_moiety         'C60 H70 N12 O Zn'
_chemical_formula_sum            'C60 H70 N12 O Zn'
_chemical_formula_weight         1040.65
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc1mlp0x
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-09-30 deposited with the CCDC.
2018-08-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.305(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.0419(5)
_cell_length_b                   16.2175(13)
_cell_length_c                   31.008(2)
_cell_measurement_reflns_used    9556
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      25.1616
_cell_measurement_theta_min      2.3438
_cell_volume                     3025.3(4)
_computing_cell_refinement       'SAINT V8.35A (Bruker AXS Inc., 2015)'
_computing_data_collection       'APEX3 (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.35A (Bruker AXS Inc., 2015)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'XT V2014/1 (Bruker AXS Inc., 2014)'
_diffrn_ambient_temperature      250(2)
_diffrn_detector_area_resol_mean 7.9
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker D8 QUEST area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0711
_diffrn_reflns_av_unetI/netI     0.0492
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            32818
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.290
_diffrn_reflns_theta_min         2.344
_diffrn_source                   'microfocus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.454
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_type   'Numerical Mu Calculated'
_exptl_absorpt_process_details   ' '
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.142
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.288
_refine_diff_density_min         -0.347
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         5598
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0826
_refine_ls_R_factor_gt           0.0580
_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)+(0.0742P)²+1.8384P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1364
_refine_ls_wR_factor_ref         0.1467
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4276
_reflns_number_total             5598
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8ob01705k2.cif
_cod_data_source_block           mL105c2_0m_sq
_cod_depositor_comments
'Adding full bibliography for 7156377--7156379.cif.'
_cod_database_code               7156379
_shelx_shelxl_version_number     2014/7
_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   0.887
_shelx_estimated_absorpt_t_max   0.987
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Zn1 Zn 1.49975(18) 0.51807(4) 0.50622(3) 0.0242(2) Uani 0.5 1 d . . P
N1 N 1.5282(5) 0.39227(14) 0.59501(8) 0.0354(6) Uani 1 1 d . . .
C2 C 1.3557(6) 0.37918(17) 0.56599(9) 0.0336(7) Uani 1 1 d . . .
N3 N 1.3123(5) 0.41696(14) 0.52645(8) 0.0330(6) Uani 1 1 d . . .
C4 C 1.1271(6) 0.38191(18) 0.50470(10) 0.0357(8) Uani 1 1 d . . .
C5 C 1.0459(5) 0.31799(17) 0.53226(9) 0.0324(7) Uani 1 1 d . . .
C6 C 0.8816(5) 0.26266(17) 0.52335(9) 0.0369(7) Uani 0.5 1 d . . P
H6 H 0.7937 0.2632 0.4967 0.044 Uiso 0.5 1 calc R U P
N6 N 0.8816(5) 0.26266(17) 0.52335(9) 0.0369(7) Uani 0.5 1 d . . P
C7 C 0.8475(6) 0.20533(19) 0.55472(10) 0.0378(8) Uani 1 1 d . . .
C8 C 0.6829(6) 0.1355(2) 0.54251(11) 0.0459(9) Uani 1 1 d . . .
C9 C 0.6011(7) 0.0982(3) 0.58286(13) 0.0594(11) Uani 1 1 d . . .
H9A H 0.4972 0.1366 0.5947 0.071 Uiso 1 1 calc R U .
H9B H 0.5197 0.0473 0.5750 0.071 Uiso 1 1 calc R U .
C10 C 0.7865(8) 0.0790(2) 0.61729(13) 0.0609(11) Uani 1 1 d . . .
H10A H 0.8878 0.0393 0.6056 0.073 Uiso 1 1 calc R U .
H10B H 0.7234 0.0529 0.6419 0.073 Uiso 1 1 calc R U .
C11 C 0.9179(6) 0.1542(2) 0.63326(11) 0.0446(9) Uani 1 1 d . . .
C12 C 0.9761(6) 0.20836(19) 0.59537(10) 0.0362(8) Uani 1 1 d . . .
C13 C 1.1473(5) 0.26387(16) 0.60328(9) 0.0362(7) Uani 0.5 1 d . . P
H13 H 1.2358 0.2649 0.6298 0.043 Uiso 0.5 1 calc R U P
N13 N 1.1473(5) 0.26387(16) 0.60328(9) 0.0362(7) Uani 0.5 1 d . . P
C14 C 1.1822(5) 0.31757(16) 0.57052(9) 0.0306(7) Uani 1 1 d . . .
N15 N 1.0358(5) 0.39883(15) 0.46520(8) 0.0350(6) Uani 1 1 d . . .
C16 C 1.1103(6) 0.45652(18) 0.43907(9) 0.0345(7) Uani 1 1 d . . .
N17 N 1.2882(5) 0.50688(15) 0.44710(8) 0.0348(6) Uani 1 1 d . . .
C18 C 1.3091(6) 0.55471(17) 0.41116(9) 0.0335(7) Uani 1 1 d . . .
C19 C 1.1260(6) 0.53481(17) 0.37847(9) 0.0339(7) Uani 1 1 d . . .
C20 C 1.0650(5) 0.56503(17) 0.33820(9) 0.0357(7) Uani 0.5 1 d . . P
H20 H 1.1406 0.6097 0.3269 0.043 Uiso 0.5 1 calc R U P
N20 N 1.0650(5) 0.56503(17) 0.33820(9) 0.0357(7) Uani 0.5 1 d . . P
C21 C 0.8899(6) 0.52815(19) 0.31471(10) 0.0392(8) Uani 1 1 d . . .
C22 C 0.8002(6) 0.5685(2) 0.27201(11) 0.0448(8) Uani 1 1 d . . .
C23 C 0.6709(8) 0.5058(3) 0.24279(13) 0.0640(11) Uani 1 1 d . . .
H23A H 0.5900 0.5351 0.2186 0.077 Uiso 1 1 calc R U .
H23B H 0.7766 0.4684 0.2307 0.077 Uiso 1 1 calc R U .
C24 C 0.5072(8) 0.4553(3) 0.26589(15) 0.0672(12) Uani 1 1 d . . .
H24A H 0.3981 0.4925 0.2771 0.081 Uiso 1 1 calc R U .
H24B H 0.4270 0.4181 0.2450 0.081 Uiso 1 1 calc R U .
C25 C 0.6171(6) 0.4051(2) 0.30292(12) 0.0492(9) Uani 1 1 d . . .
C26 C 0.7813(6) 0.4578(2) 0.33098(11) 0.0417(8) Uani 1 1 d . . .
C27 C 0.8404(5) 0.43133(18) 0.37254(9) 0.0404(7) Uani 0.5 1 d . . P
H27 H 0.7666 0.3870 0.3845 0.049 Uiso 0.5 1 calc R U P
N27 N 0.8404(5) 0.43133(18) 0.37254(9) 0.0404(7) Uani 0.5 1 d . . P
C28 C 1.0081(6) 0.47124(18) 0.39565(10) 0.0347(7) Uani 1 1 d . . .
C29 C 0.8078(7) 0.0725(2) 0.51705(15) 0.0657(12) Uani 1 1 d . . .
H29A H 0.7083 0.0278 0.5076 0.099 Uiso 1 1 calc R U .
H29B H 0.9329 0.0508 0.5355 0.099 Uiso 1 1 calc R U .
H29C H 0.8614 0.0991 0.4920 0.099 Uiso 1 1 calc R U .
C30 C 0.4821(7) 0.1666(3) 0.51310(14) 0.0660(12) Uani 1 1 d . . .
H30A H 0.3726 0.1229 0.5088 0.099 Uiso 1 1 calc R U .
H30B H 0.5300 0.1829 0.4853 0.099 Uiso 1 1 calc R U .
H30C H 0.4169 0.2136 0.5265 0.099 Uiso 1 1 calc R U .
C31 C 1.1256(7) 0.1267(3) 0.66111(13) 0.0644(12) Uani 1 1 d . . .
H31A H 1.2093 0.1748 0.6717 0.097 Uiso 1 1 calc R U .
H31B H 1.2170 0.0931 0.6439 0.097 Uiso 1 1 calc R U .
H31C H 1.0829 0.0947 0.6854 0.097 Uiso 1 1 calc R U .
C32 C 0.7765(7) 0.2076(3) 0.66089(12) 0.0589(11) Uani 1 1 d . . .
H32A H 0.8638 0.2541 0.6725 0.088 Uiso 1 1 calc R U .
H32B H 0.7291 0.1749 0.6846 0.088 Uiso 1 1 calc R U .
H32C H 0.6470 0.2276 0.6431 0.088 Uiso 1 1 calc R U .
C33 C 0.9850(7) 0.6044(3) 0.24761(13) 0.0650(12) Uani 1 1 d . . .
H33A H 0.9209 0.6314 0.2215 0.098 Uiso 1 1 calc R U .
H33B H 1.0830 0.5604 0.2399 0.098 Uiso 1 1 calc R U .
H33C H 1.0691 0.6441 0.2658 0.098 Uiso 1 1 calc R U .
C34 C 0.6459(7) 0.6390(2) 0.28378(15) 0.0665(12) Uani 1 1 d . . .
H34A H 0.5716 0.6623 0.2575 0.100 Uiso 1 1 calc R U .
H34B H 0.7330 0.6814 0.2995 0.100 Uiso 1 1 calc R U .
H34C H 0.5359 0.6176 0.3018 0.100 Uiso 1 1 calc R U .
C35 C 0.7495(7) 0.3332(2) 0.28583(14) 0.0601(11) Uani 1 1 d . . .
H35A H 0.8144 0.3006 0.3100 0.090 Uiso 1 1 calc R U .
H35B H 0.8668 0.3547 0.2697 0.090 Uiso 1 1 calc R U .
H35C H 0.6510 0.2988 0.2670 0.090 Uiso 1 1 calc R U .
C36 C 0.4342(8) 0.3688(3) 0.32869(17) 0.0783(14) Uani 1 1 d . . .
H36A H 0.5014 0.3338 0.3517 0.118 Uiso 1 1 calc R U .
H36B H 0.3323 0.3364 0.3095 0.118 Uiso 1 1 calc R U .
H36C H 0.3536 0.4132 0.3412 0.118 Uiso 1 1 calc R U .
O1W O 1.3888(7) 0.6241(3) 0.53911(14) 0.0403(11) Uani 0.5 1 d . . P
H1WA H 1.4889 0.6385 0.5594 0.060 Uiso 0.5 1 d R U P
H1WB H 1.2668 0.6126 0.5504 0.060 Uiso 0.5 1 d R U P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
Zn Zn 0.2839 1.4301 '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'
H H 0.0000 0.0000 '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
Zn1 Zn1 N17 101.9(2) 3_866 3_866
Zn1 Zn1 N3 97.8(2) 3_866 3_866
N17 Zn1 N3 97.51(12) 3_866 3_866
Zn1 Zn1 N3 63.01(17) 3_866 .
N17 Zn1 N3 87.16(11) 3_866 .
N3 Zn1 N3 160.86(4) 3_866 .
Zn1 Zn1 O1W 162.0(2) 3_866 .
N17 Zn1 O1W 91.56(14) 3_866 .
N3 Zn1 O1W 92.15(14) 3_866 .
N3 Zn1 O1W 106.33(14) . .
Zn1 Zn1 N17 59.45(17) 3_866 .
N17 Zn1 N17 161.30(4) 3_866 .
N3 Zn1 N17 85.97(11) 3_866 .
N3 Zn1 N17 83.97(10) . .
O1W Zn1 N17 106.71(14) . .
C2 N1 C18 123.2(2) . 3_866
N1 C2 N3 127.3(3) . .
N1 C2 C14 124.6(3) . .
N3 C2 C14 108.1(3) . .
C2 N3 C4 109.4(3) . .
C2 N3 Zn1 130.3(2) . 3_866
C4 N3 Zn1 117.73(19) . 3_866
C2 N3 Zn1 123.1(2) . .
C4 N3 Zn1 127.40(19) . .
Zn1 N3 Zn1 19.14(4) 3_866 .
N15 C4 N3 128.2(3) . .
N15 C4 C5 123.8(3) . .
N3 C4 C5 108.0(3) . .
C6 C5 C14 122.9(3) . .
C6 C5 C4 129.4(3) . .
C14 C5 C4 107.5(3) . .
C5 C6 C7 117.4(3) . .
C5 C6 H6 121.3 . .
C7 C6 H6 121.3 . .
C6 C7 C12 120.0(3) . .
C6 C7 C8 117.5(3) . .
C12 C7 C8 122.3(3) . .
C9 C8 C29 111.9(3) . .
C9 C8 C7 110.2(3) . .
C29 C8 C7 106.3(3) . .
C9 C8 C30 108.8(3) . .
C29 C8 C30 108.2(3) . .
C7 C8 C30 111.3(3) . .
C10 C9 C8 112.9(3) . .
C10 C9 H9A 109.0 . .
C8 C9 H9A 109.0 . .
C10 C9 H9B 109.0 . .
C8 C9 H9B 109.0 . .
H9A C9 H9B 107.8 . .
C9 C10 C11 113.5(3) . .
C9 C10 H10A 108.9 . .
C11 C10 H10A 108.9 . .
C9 C10 H10B 108.9 . .
C11 C10 H10B 108.9 . .
H10A C10 H10B 107.7 . .
C10 C11 C31 109.2(3) . .
C10 C11 C32 109.6(3) . .
C31 C11 C32 108.7(3) . .
C10 C11 C12 111.2(3) . .
C31 C11 C12 111.5(3) . .
C32 C11 C12 106.5(3) . .
C13 C12 C7 121.5(3) . .
C13 C12 C11 117.4(3) . .
C7 C12 C11 121.0(3) . .
C14 C13 C12 116.6(3) . .
C14 C13 H13 121.7 . .
C12 C13 H13 121.7 . .
C13 C14 C5 121.4(3) . .
C13 C14 C2 131.8(3) . .
C5 C14 C2 106.8(2) . .
C4 N15 C16 124.6(3) . .
N15 C16 N17 127.9(3) . .
N15 C16 C28 122.6(3) . .
N17 C16 C28 109.5(3) . .
C16 N17 C18 108.8(3) . .
C16 N17 Zn1 118.9(2) . 3_866
C18 N17 Zn1 129.6(2) . 3_866
C16 N17 Zn1 127.5(2) . .
C18 N17 Zn1 123.7(2) . .
Zn1 N17 Zn1 18.69(4) 3_866 .
N1 C18 N17 127.2(3) 3_866 .
N1 C18 C19 124.2(3) 3_866 .
N17 C18 C19 108.5(3) . .
C20 C19 C28 121.0(3) . .
C20 C19 C18 132.7(3) . .
C28 C19 C18 106.2(3) . .
C19 C20 C21 117.5(3) . .
C19 C20 H20 121.2 . .
C21 C20 H20 121.2 . .
C20 C21 C26 121.3(3) . .
C20 C21 C22 118.0(3) . .
C26 C21 C22 120.6(3) . .
C33 C22 C23 108.5(3) . .
C33 C22 C21 112.1(3) . .
C23 C22 C21 110.4(3) . .
C33 C22 C34 108.8(3) . .
C23 C22 C34 110.3(3) . .
C21 C22 C34 106.6(3) . .
C24 C23 C22 113.6(3) . .
C24 C23 H23A 108.9 . .
C22 C23 H23A 108.9 . .
C24 C23 H23B 108.9 . .
C22 C23 H23B 108.9 . .
H23A C23 H23B 107.7 . .
C25 C24 C23 113.0(4) . .
C25 C24 H24A 109.0 . .
C23 C24 H24A 109.0 . .
C25 C24 H24B 109.0 . .
C23 C24 H24B 109.0 . .
H24A C24 H24B 107.8 . .
C24 C25 C26 110.5(3) . .
C24 C25 C35 110.7(3) . .
C26 C25 C35 106.9(3) . .
C24 C25 C36 108.4(4) . .
C26 C25 C36 112.3(3) . .
C35 C25 C36 108.1(3) . .
C27 C26 C21 119.5(3) . .
C27 C26 C25 117.4(3) . .
C21 C26 C25 122.8(3) . .
C28 C27 C26 117.7(3) . .
C28 C27 H27 121.1 . .
C26 C27 H27 121.1 . .
C27 C28 C19 122.6(3) . .
C27 C28 C16 130.4(3) . .
C19 C28 C16 106.8(3) . .
C8 C29 H29A 109.5 . .
C8 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C8 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C8 C30 H30A 109.5 . .
C8 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C8 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C11 C31 H31A 109.5 . .
C11 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C11 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C11 C32 H32A 109.5 . .
C11 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C11 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C22 C33 H33A 109.5 . .
C22 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C22 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C22 C34 H34A 109.5 . .
C22 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C22 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C25 C35 H35A 109.5 . .
C25 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C25 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C25 C36 H36A 109.5 . .
C25 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C25 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
Zn1 O1W H1WA 109.6 . .
Zn1 O1W H1WB 109.6 . .
H1WA O1W H1WB 109.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 Zn1 0.7019(11) 3_866
Zn1 N17 1.886(3) 3_866
Zn1 N3 1.908(3) 3_866
Zn1 N3 2.121(3) .
Zn1 O1W 2.138(4) .
Zn1 N17 2.143(3) .
N1 C2 1.330(4) .
N1 C18 1.333(4) 3_866
C2 N3 1.374(4) .
C2 C14 1.464(4) .
N3 C4 1.375(4) .
N3 Zn1 1.908(3) 3_866
C4 N15 1.325(4) .
C4 C5 1.457(4) .
C5 C6 1.348(4) .
C5 C14 1.380(4) .
C6 C7 1.375(4) .
C6 H6 0.9400 .
C7 C12 1.419(5) .
C7 C8 1.531(5) .
C8 C9 1.513(5) .
C8 C29 1.531(5) .
C8 C30 1.534(5) .
C9 C10 1.507(6) .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C10 C11 1.514(5) .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C11 C31 1.523(5) .
C11 C32 1.533(5) .
C11 C12 1.533(4) .
C12 C13 1.376(4) .
C13 C14 1.369(4) .
C13 H13 0.9400 .
N15 C16 1.343(4) .
C16 N17 1.355(4) .
C16 C28 1.448(4) .
N17 C18 1.373(4) .
N17 Zn1 1.886(3) 3_866
C18 N1 1.333(4) 3_866
C18 C19 1.465(5) .
C19 C20 1.360(4) .
C19 C28 1.387(4) .
C20 C21 1.366(5) .
C20 H20 0.9400 .
C21 C26 1.431(5) .
C21 C22 1.531(5) .
C22 C33 1.521(5) .
C22 C23 1.528(5) .
C22 C34 1.540(5) .
C23 C24 1.514(6) .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C24 C25 1.510(6) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C25 C26 1.521(5) .
C25 C35 1.537(5) .
C25 C36 1.540(6) .
C26 C27 1.373(5) .
C27 C28 1.351(4) .
C27 H27 0.9400 .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C29 H29C 0.9700 .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C30 H30C 0.9700 .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C31 H31C 0.9700 .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C32 H32C 0.9700 .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C33 H33C 0.9700 .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C34 H34C 0.9700 .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C35 H35C 0.9700 .
C36 H36A 0.9700 .
C36 H36B 0.9700 .
C36 H36C 0.9700 .
O1W H1WA 0.8643 .
O1W H1WB 0.8644 .
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
O1W H1WB N15 0.86 1.86 2.583(5) 140.6 3_766
O1W H1WB N27 0.86 2.63 3.307(5) 135.7 3_766
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_4
C18 N1 C2 N3 -1.2(5) 3_866 .
C18 N1 C2 C14 175.7(3) 3_866 .
N1 C2 N3 C4 175.4(3) . .
C14 C2 N3 C4 -2.0(3) . .
N1 C2 N3 Zn1 14.4(5) . 3_866
C14 C2 N3 Zn1 -163.0(2) . 3_866
N1 C2 N3 Zn1 -7.8(4) . .
C14 C2 N3 Zn1 174.78(18) . .
C2 N3 C4 N15 -177.5(3) . .
Zn1 N3 C4 N15 -13.8(4) 3_866 .
Zn1 N3 C4 N15 5.9(5) . .
C2 N3 C4 C5 0.4(3) . .
Zn1 N3 C4 C5 164.15(19) 3_866 .
Zn1 N3 C4 C5 -176.16(19) . .
N15 C4 C5 C6 4.4(5) . .
N3 C4 C5 C6 -173.6(3) . .
N15 C4 C5 C14 179.4(3) . .
N3 C4 C5 C14 1.4(3) . .
C14 C5 C6 C7 1.9(4) . .
C4 C5 C6 C7 176.1(3) . .
C5 C6 C7 C12 2.9(4) . .
C5 C6 C7 C8 -171.9(3) . .
C6 C7 C8 C9 -159.1(3) . .
C12 C7 C8 C9 26.2(4) . .
C6 C7 C8 C29 79.4(4) . .
C12 C7 C8 C29 -95.3(4) . .
C6 C7 C8 C30 -38.3(4) . .
C12 C7 C8 C30 147.0(3) . .
C29 C8 C9 C10 70.3(4) . .
C7 C8 C9 C10 -47.8(4) . .
C30 C8 C9 C10 -170.1(3) . .
C8 C9 C10 C11 61.1(5) . .
C9 C10 C11 C31 -169.2(3) . .
C9 C10 C11 C32 71.8(4) . .
C9 C10 C11 C12 -45.7(5) . .
C6 C7 C12 C13 -5.0(5) . .
C8 C7 C12 C13 169.6(3) . .
C6 C7 C12 C11 170.3(3) . .
C8 C7 C12 C11 -15.1(5) . .
C10 C11 C12 C13 -160.9(3) . .
C31 C11 C12 C13 -38.7(4) . .
C32 C11 C12 C13 79.8(4) . .
C10 C11 C12 C7 23.6(4) . .
C31 C11 C12 C7 145.8(3) . .
C32 C11 C12 C7 -95.7(4) . .
C7 C12 C13 C14 2.1(4) . .
C11 C12 C13 C14 -173.4(3) . .
C12 C13 C14 C5 2.7(4) . .
C12 C13 C14 C2 -174.4(3) . .
C6 C5 C14 C13 -4.8(5) . .
C4 C5 C14 C13 179.8(3) . .
C6 C5 C14 C2 172.9(3) . .
C4 C5 C14 C2 -2.5(3) . .
N1 C2 C14 C13 2.8(5) . .
N3 C2 C14 C13 -179.8(3) . .
N1 C2 C14 C5 -174.6(3) . .
N3 C2 C14 C5 2.8(3) . .
N3 C4 N15 C16 -1.3(5) . .
C5 C4 N15 C16 -178.9(3) . .
C4 N15 C16 N17 0.7(5) . .
C4 N15 C16 C28 178.3(3) . .
N15 C16 N17 C18 178.1(3) . .
C28 C16 N17 C18 0.2(3) . .
N15 C16 N17 Zn1 15.1(4) . 3_866
C28 C16 N17 Zn1 -162.8(2) . 3_866
N15 C16 N17 Zn1 -4.8(5) . .
C28 C16 N17 Zn1 177.3(2) . .
C16 N17 C18 N1 -174.9(3) . 3_866
Zn1 N17 C18 N1 -14.3(4) 3_866 3_866
Zn1 N17 C18 N1 7.9(4) . 3_866
C16 N17 C18 C19 1.9(3) . .
Zn1 N17 C18 C19 162.5(2) 3_866 .
Zn1 N17 C18 C19 -175.29(19) . .
N1 C18 C19 C20 -5.1(5) 3_866 .
N17 C18 C19 C20 177.9(3) . .
N1 C18 C19 C28 173.5(3) 3_866 .
N17 C18 C19 C28 -3.4(3) . .
C28 C19 C20 C21 -2.8(4) . .
C18 C19 C20 C21 175.7(3) . .
C19 C20 C21 C26 -3.0(5) . .
C19 C20 C21 C22 172.1(3) . .
C20 C21 C22 C33 37.8(4) . .
C26 C21 C22 C33 -147.2(3) . .
C20 C21 C22 C23 159.0(3) . .
C26 C21 C22 C23 -26.0(4) . .
C20 C21 C22 C34 -81.2(4) . .
C26 C21 C22 C34 93.9(4) . .
C33 C22 C23 C24 170.3(3) . .
C21 C22 C23 C24 47.0(4) . .
C34 C22 C23 C24 -70.6(4) . .
C22 C23 C24 C25 -60.7(5) . .
C23 C24 C25 C26 46.8(5) . .
C23 C24 C25 C35 -71.4(4) . .
C23 C24 C25 C36 170.3(4) . .
C20 C21 C26 C27 6.1(5) . .
C22 C21 C26 C27 -168.8(3) . .
C20 C21 C26 C25 -167.9(3) . .
C22 C21 C26 C25 17.2(5) . .
C24 C25 C26 C27 159.3(3) . .
C35 C25 C26 C27 -80.1(4) . .
C36 C25 C26 C27 38.2(4) . .
C24 C25 C26 C21 -26.5(5) . .
C35 C25 C26 C21 94.0(4) . .
C36 C25 C26 C21 -147.7(3) . .
C21 C26 C27 C28 -3.2(5) . .
C25 C26 C27 C28 171.1(3) . .
C26 C27 C28 C19 -2.5(5) . .
C26 C27 C28 C16 -178.1(3) . .
C20 C19 C28 C27 5.8(5) . .
C18 C19 C28 C27 -173.1(3) . .
C20 C19 C28 C16 -177.7(3) . .
C18 C19 C28 C16 3.4(3) . .
N15 C16 C28 C27 -4.3(5) . .
N17 C16 C28 C27 173.8(3) . .
N15 C16 C28 C19 179.6(3) . .
N17 C16 C28 C19 -2.4(3) . .
