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#$Date: 2024-02-04 13:01:17 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289322 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/23/7132378.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_7132378
loop_
_publ_author_name
'Di Zazzo, Lorena'
'Nardis, Sara'
'Caroleo, Fabrizio'
'Pizzoli, Francesco'
'Fronczek, Frank R.'
'Smith, Kevin M.'
'Berna, Beatrice Berionni'
'Paolesse, Roberto'
_publ_section_title
;
 5- and 10-oxocorroles from β-octaalkylcorroles.
;
_journal_issue                   1
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              102
_journal_page_last               105
_journal_paper_doi               10.1039/d3cc05204d
_journal_volume                  60
_journal_year                    2023
_chemical_formula_moiety         'C37 H44 N4 O6 Zn'
_chemical_formula_sum            'C37 H44 N4 O6 Zn'
_chemical_formula_weight         706.13
_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   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2023-10-19 deposited with the CCDC.	2023-11-17 downloaded from the CCDC.
;
_cell_angle_alpha                91.070(8)
_cell_angle_beta                 101.638(7)
_cell_angle_gamma                105.968(7)
_cell_formula_units_Z            2
_cell_length_a                   10.2436(10)
_cell_length_b                   11.0056(10)
_cell_length_c                   15.7208(16)
_cell_measurement_reflns_used    2129
_cell_measurement_temperature    90.0(5)
_cell_measurement_theta_max      67.78
_cell_measurement_theta_min      2.88
_cell_volume                     1663.7(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90.0(5)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Bruker Kappa APEX-II DUO'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'QUAZAR multilayer optics'
_diffrn_radiation_source         'I\mS microfocus'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0695
_diffrn_reflns_av_unetI/netI     0.1010
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11312
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         68.274
_diffrn_reflns_theta_min         2.879
_exptl_absorpt_coefficient_mu    1.462
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.744
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_description       plate
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.760
_refine_diff_density_min         -0.769
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     486
_refine_ls_number_reflns         5877
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0887
_refine_ls_R_factor_gt           0.0489
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0664P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1136
_refine_ls_wR_factor_ref         0.1292
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4345
_reflns_number_total             5877
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc05204d2.cif
_cod_data_source_block           Compound5
_cod_depositor_comments
'Adding full bibliography for 7132377--7132378.cif.'
_cod_database_code               7132378
_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   0.905
_shelx_estimated_absorpt_t_max   0.986
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 0.19371(4) 0.55807(4) 0.31208(3) 0.01708(13) Uani 1 1 d . . . . .
O1 O 0.4518(8) 0.6046(7) 0.5880(5) 0.026(3) Uani 0.304(9) 1 d . . P A 2
O2 O 0.3125(3) 0.4476(2) 0.2802(2) 0.0368(7) Uani 1 1 d D . . . .
H21W H 0.368(5) 0.480(5) 0.245(3) 0.055 Uiso 1 1 d D U . . .
H22W H 0.282(5) 0.3660(19) 0.272(3) 0.055 Uiso 1 1 d D U . . .
O3 O 0.4915(2) 0.4085(2) 0.80073(15) 0.0241(5) Uani 1 1 d . . . . .
O4 O 0.3569(2) 0.2082(2) 0.78254(15) 0.0254(5) Uani 1 1 d . . . . .
O5 O 0.9601(3) 0.9443(2) 0.66032(17) 0.0313(6) Uani 1 1 d . . . . .
O6 O 0.8261(3) 0.8039(2) 0.72992(16) 0.0283(5) Uani 1 1 d . . . . .
O7 O -0.1636(13) 0.2232(11) 0.3631(9) 0.030(4) Uani 0.199(9) 1 d . . P B 2
O8 O 0.4281(5) 0.9590(4) 0.2421(3) 0.0265(15) Uani 0.497(9) 1 d . . P C 2
N1 N -0.0066(3) 0.4793(3) 0.25508(18) 0.0201(6) Uani 1 1 d . . . . .
N2 N 0.1469(3) 0.4775(2) 0.42053(17) 0.0181(5) Uani 1 1 d . . . . .
N3 N 0.3364(3) 0.7078(2) 0.37985(17) 0.0170(5) Uani 1 1 d . . . . .
N4 N 0.1627(3) 0.6684(3) 0.21262(18) 0.0249(6) Uani 1 1 d . . . . .
C1 C -0.0552(4) 0.5160(3) 0.1769(2) 0.0228(7) Uani 1 1 d . . . . .
C2 C -0.1875(4) 0.4252(3) 0.1378(2) 0.0327(8) Uani 1 1 d . . . . .
C3 C -0.2160(4) 0.3356(3) 0.1963(2) 0.0258(7) Uani 1 1 d . . . . .
C4 C -0.1014(3) 0.3719(3) 0.2718(2) 0.0197(6) Uani 1 1 d . . . . .
C5 C -0.0800(3) 0.3249(3) 0.3534(2) 0.0187(6) Uani 1 1 d . . . . .
H5 H -0.1475 0.2502 0.3622 0.022 Uiso 0.801(9) 1 calc R U P B 1
C6 C 0.0357(3) 0.3791(3) 0.4264(2) 0.0179(6) Uani 1 1 d . . . . .
C7 C 0.0520(3) 0.3411(3) 0.5140(2) 0.0176(6) Uani 1 1 d . . . . .
C8 C 0.1754(3) 0.4203(3) 0.5605(2) 0.0183(6) Uani 1 1 d . . . . .
C9 C 0.2344(3) 0.5062(3) 0.5010(2) 0.0175(6) Uani 1 1 d . . . . .
C10 C 0.3576(3) 0.6096(3) 0.5193(2) 0.0209(7) Uani 1 1 d . . . . .
H10 H 0.4158 0.6152 0.5754 0.025 Uiso 0.696(9) 1 calc R U P A 1
C11 C 0.4050(3) 0.7063(3) 0.4640(2) 0.0175(6) Uani 1 1 d . . . . .
C12 C 0.5217(3) 0.8172(3) 0.4863(2) 0.0185(6) Uani 1 1 d . . . . .
C13 C 0.5232(3) 0.8846(3) 0.4125(2) 0.0190(6) Uani 1 1 d . . . . .
C14 C 0.4053(3) 0.8155(3) 0.3477(2) 0.0173(6) Uani 1 1 d . . . . .
C15 C 0.3542(3) 0.8576(3) 0.2626(2) 0.0205(7) Uani 1 1 d . . . . .
H15 H 0.4073 0.9358 0.2469 0.025 Uiso 0.503(9) 1 calc R U P C 1
C16 C 0.2316(4) 0.7903(3) 0.2021(2) 0.0227(7) Uani 1 1 d . . . . .
C17 C 0.1470(4) 0.8351(3) 0.1320(2) 0.0235(7) Uani 1 1 d . . . . .
C18 C 0.0247(4) 0.7382(3) 0.1041(2) 0.0251(7) Uani 1 1 d . . . . .
C19 C 0.0372(4) 0.6347(3) 0.1573(2) 0.0257(7) Uani 1 1 d . . . . .
C20A C -0.2529(11) 0.4195(9) 0.0388(7) 0.024(3) Uani 0.517(12) 1 d . . P D 1
H20A H -0.1882 0.4792 0.0093 0.029 Uiso 0.517(12) 1 calc R U P D 1
H20B H -0.2720 0.3329 0.0115 0.029 Uiso 0.517(12) 1 calc R U P D 1
C21A C -0.3863(9) 0.4556(7) 0.0307(5) 0.034(2) Uani 0.517(12) 1 d . . P D 1
H21A H -0.4302 0.4530 -0.0310 0.050 Uiso 0.517(12) 1 calc R U P D 1
H21B H -0.4494 0.3958 0.0600 0.050 Uiso 0.517(12) 1 calc R U P D 1
H21C H -0.3660 0.5415 0.0579 0.050 Uiso 0.517(12) 1 calc R U P D 1
C20B C -0.2963(9) 0.4306(9) 0.0579(7) 0.017(2) Uani 0.483(12) 1 d . . P D 2
H20C H -0.3206 0.5115 0.0600 0.020 Uiso 0.483(12) 1 calc R U P D 2
H20D H -0.3817 0.3596 0.0537 0.020 Uiso 0.483(12) 1 calc R U P D 2
C21B C -0.2287(7) 0.4200(7) -0.0203(6) 0.023(2) Uani 0.483(12) 1 d . . P D 2
H21D H -0.2942 0.4229 -0.0746 0.034 Uiso 0.483(12) 1 calc R U P D 2
H21E H -0.1441 0.4907 -0.0149 0.034 Uiso 0.483(12) 1 calc R U P D 2
H21F H -0.2049 0.3396 -0.0211 0.034 Uiso 0.483(12) 1 calc R U P D 2
C22 C -0.3426(4) 0.2233(3) 0.1861(3) 0.0341(9) Uani 1 1 d . . . . .
H22A H -0.3172 0.1554 0.2203 0.041 Uiso 1 1 calc R U . . .
H22B H -0.3728 0.1905 0.1241 0.041 Uiso 1 1 calc R U . . .
C23 C -0.4633(4) 0.2530(4) 0.2153(3) 0.0404(10) Uani 1 1 d . . . . .
H23A H -0.4363 0.2805 0.2776 0.061 Uiso 1 1 calc R U . . .
H23B H -0.5432 0.1769 0.2050 0.061 Uiso 1 1 calc R U . . .
H23C H -0.4886 0.3208 0.1823 0.061 Uiso 1 1 calc R U . . .
C24 C -0.0470(3) 0.2342(3) 0.5468(2) 0.0227(7) Uani 1 1 d . . . . .
H24A H -0.0447 0.1532 0.5210 0.034 Uiso 1 1 calc R U . . .
H24B H -0.1413 0.2428 0.5304 0.034 Uiso 1 1 calc R U . . .
H24C H -0.0194 0.2369 0.6104 0.034 Uiso 1 1 calc R U . . .
C25 C 0.2413(3) 0.4146(3) 0.6540(2) 0.0195(6) Uani 1 1 d . . . . .
H25A H 0.1680 0.3806 0.6869 0.023 Uiso 1 1 calc R U . . .
H25B H 0.2946 0.5011 0.6799 0.023 Uiso 1 1 calc R U . . .
C26 C 0.3389(4) 0.3298(3) 0.6615(2) 0.0232(7) Uani 1 1 d . . . . .
H26A H 0.2855 0.2435 0.6352 0.028 Uiso 1 1 calc R U . . .
H26B H 0.4122 0.3640 0.6286 0.028 Uiso 1 1 calc R U . . .
C27 C 0.4057(3) 0.3225(3) 0.7551(2) 0.0191(7) Uani 1 1 d . . . . .
C28 C 0.4185(4) 0.1928(3) 0.8722(2) 0.0311(8) Uani 1 1 d . . . . .
H28A H 0.5200 0.2176 0.8805 0.047 Uiso 1 1 calc R U . . .
H28B H 0.3853 0.1039 0.8845 0.047 Uiso 1 1 calc R U . . .
H28C H 0.3916 0.2465 0.9119 0.047 Uiso 1 1 calc R U . . .
C29 C 0.6226(3) 0.8542(3) 0.5719(2) 0.0210(7) Uani 1 1 d . . . . .
H29A H 0.5763 0.8173 0.6188 0.025 Uiso 1 1 calc R U . . .
H29B H 0.6508 0.9477 0.5829 0.025 Uiso 1 1 calc R U . . .
C30 C 0.7525(3) 0.8097(3) 0.5750(2) 0.0218(7) Uani 1 1 d . . . . .
H30A H 0.7254 0.7162 0.5644 0.026 Uiso 1 1 calc R U . . .
H30B H 0.8004 0.8472 0.5289 0.026 Uiso 1 1 calc R U . . .
C31 C 0.8487(3) 0.8496(3) 0.6628(2) 0.0205(7) Uani 1 1 d . . . . .
C32 C 1.0530(4) 0.9900(4) 0.7439(3) 0.0437(11) Uani 1 1 d . . . . .
H32A H 1.0065 1.0294 0.7805 0.066 Uiso 1 1 calc R U . . .
H32B H 1.1372 1.0527 0.7354 0.066 Uiso 1 1 calc R U . . .
H32C H 1.0783 0.9188 0.7725 0.066 Uiso 1 1 calc R U . . .
C33 C 0.6310(4) 1.0042(3) 0.4025(2) 0.0240(7) Uani 1 1 d . . . . .
H33A H 0.6730 1.0509 0.4596 0.036 Uiso 1 1 calc R U . . .
H33B H 0.5872 1.0570 0.3635 0.036 Uiso 1 1 calc R U . . .
H33C H 0.7032 0.9828 0.3779 0.036 Uiso 1 1 calc R U . . .
C34 C 0.1831(4) 0.9655(3) 0.0999(2) 0.0263(7) Uani 1 1 d . . . . .
H34A H 0.2179 1.0289 0.1507 0.032 Uiso 1 1 calc R U . . .
H34B H 0.0975 0.9802 0.0652 0.032 Uiso 1 1 calc R U . . .
C35 C 0.2925(5) 0.9866(4) 0.0440(3) 0.0371(9) Uani 1 1 d . . . . .
H35A H 0.3772 0.9710 0.0774 0.056 Uiso 1 1 calc R U . . .
H35B H 0.3138 1.0742 0.0275 0.056 Uiso 1 1 calc R U . . .
H35C H 0.2564 0.9282 -0.0086 0.056 Uiso 1 1 calc R U . . .
C36 C -0.0975(4) 0.7467(3) 0.0355(2) 0.0269(7) Uani 1 1 d . . . . .
H36A H -0.1160 0.8288 0.0458 0.032 Uiso 1 1 calc R U . . .
H36B H -0.1806 0.6785 0.0415 0.032 Uiso 1 1 calc R U . . .
C37 C -0.0764(4) 0.7355(4) -0.0572(2) 0.0376(9) Uani 1 1 d . . . . .
H37A H 0.0032 0.8049 -0.0645 0.056 Uiso 1 1 calc R U . . .
H37B H -0.1601 0.7402 -0.0985 0.056 Uiso 1 1 calc R U . . .
H37C H -0.0587 0.6541 -0.0682 0.056 Uiso 1 1 calc R U . . .
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
N3 Zn1 N1 147.15(11) . . ?
N3 Zn1 N2 92.95(11) . . ?
N1 Zn1 N2 86.57(11) . . ?
N3 Zn1 N4 88.85(11) . . ?
N1 Zn1 N4 77.19(11) . . ?
N2 Zn1 N4 152.10(12) . . ?
N3 Zn1 O2 102.62(11) . . ?
N1 Zn1 O2 109.89(12) . . ?
N2 Zn1 O2 99.14(11) . . ?
N4 Zn1 O2 107.62(12) . . ?
Zn1 O2 H21W 116(3) . . ?
Zn1 O2 H22W 123(4) . . ?
H21W O2 H22W 111(5) . . ?
C27 O4 C28 115.0(3) . . ?
C31 O5 C32 114.9(3) . . ?
C1 N1 C4 109.5(3) . . ?
C1 N1 Zn1 118.1(2) . . ?
C4 N1 Zn1 130.8(2) . . ?
C6 N2 C9 108.2(3) . . ?
C6 N2 Zn1 127.8(2) . . ?
C9 N2 Zn1 123.7(2) . . ?
C14 N3 C11 107.6(3) . . ?
C14 N3 Zn1 127.1(2) . . ?
C11 N3 Zn1 123.7(2) . . ?
C19 N4 C16 109.5(3) . . ?
C19 N4 Zn1 117.5(2) . . ?
C16 N4 Zn1 130.7(2) . . ?
N1 C1 C2 108.6(3) . . ?
N1 C1 C19 112.3(3) . . ?
C2 C1 C19 139.1(3) . . ?
C3 C2 C1 107.2(3) . . ?
C3 C2 C20B 121.1(5) . . ?
C1 C2 C20B 130.7(4) . . ?
C3 C2 C20A 129.3(5) . . ?
C1 C2 C20A 121.5(5) . . ?
C2 C3 C4 106.7(3) . . ?
C2 C3 C22 127.2(3) . . ?
C4 C3 C22 126.1(3) . . ?
N1 C4 C5 119.4(3) . . ?
N1 C4 C3 108.0(3) . . ?
C5 C4 C3 132.4(3) . . ?
O7 C5 C4 116.7(7) . . ?
O7 C5 C6 117.0(7) . . ?
C4 C5 C6 126.2(3) . . ?
C4 C5 H5 116.9 . . ?
C6 C5 H5 116.9 . . ?
N2 C6 C7 109.5(3) . . ?
N2 C6 C5 123.3(3) . . ?
C7 C6 C5 127.2(3) . . ?
C8 C7 C6 106.6(3) . . ?
C8 C7 C24 127.4(3) . . ?
C6 C7 C24 126.0(3) . . ?
C7 C8 C9 107.1(3) . . ?
C7 C8 C25 126.8(3) . . ?
C9 C8 C25 126.0(3) . . ?
N2 C9 C10 123.0(3) . . ?
N2 C9 C8 108.6(3) . . ?
C10 C9 C8 128.2(3) . . ?
O1 C10 C9 116.5(4) . . ?
O1 C10 C11 114.1(4) . . ?
C9 C10 C11 128.2(3) . . ?
C9 C10 H10 115.9 . . ?
C11 C10 H10 115.9 . . ?
N3 C11 C10 122.9(3) . . ?
N3 C11 C12 109.5(3) . . ?
C10 C11 C12 127.5(3) . . ?
C13 C12 C11 106.5(3) . . ?
C13 C12 C29 126.3(3) . . ?
C11 C12 C29 127.2(3) . . ?
C12 C13 C14 106.6(3) . . ?
C12 C13 C33 126.3(3) . . ?
C14 C13 C33 127.1(3) . . ?
N3 C14 C13 109.7(3) . . ?
N3 C14 C15 123.6(3) . . ?
C13 C14 C15 126.4(3) . . ?
O8 C15 C16 118.6(4) . . ?
O8 C15 C14 116.4(4) . . ?
C16 C15 C14 124.9(3) . . ?
C16 C15 H15 117.5 . . ?
C14 C15 H15 117.5 . . ?
N4 C16 C15 121.1(3) . . ?
N4 C16 C17 108.2(3) . . ?
C15 C16 C17 130.0(3) . . ?
C18 C17 C16 107.1(3) . . ?
C18 C17 C34 127.2(3) . . ?
C16 C17 C34 125.7(3) . . ?
C17 C18 C19 106.3(3) . . ?
C17 C18 C36 125.2(3) . . ?
C19 C18 C36 128.4(3) . . ?
N4 C19 C18 108.9(3) . . ?
N4 C19 C1 112.9(3) . . ?
C18 C19 C1 137.2(3) . . ?
C21A C20A C2 107.4(8) . . ?
C21A C20A H20A 110.2 . . ?
C2 C20A H20A 110.2 . . ?
C21A C20A H20B 110.2 . . ?
C2 C20A H20B 110.2 . . ?
H20A C20A H20B 108.5 . . ?
C20A C21A H21A 109.5 . . ?
C20A C21A H21B 109.5 . . ?
H21A C21A H21B 109.5 . . ?
C20A C21A H21C 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C2 C20B C21B 105.3(6) . . ?
C2 C20B H20C 110.7 . . ?
C21B C20B H20C 110.7 . . ?
C2 C20B H20D 110.7 . . ?
C21B C20B H20D 110.7 . . ?
H20C C20B H20D 108.8 . . ?
C20B C21B H21D 109.5 . . ?
C20B C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
C20B C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C3 C22 C23 113.7(3) . . ?
C3 C22 H22A 108.8 . . ?
C23 C22 H22A 108.8 . . ?
C3 C22 H22B 108.8 . . ?
C23 C22 H22B 108.8 . . ?
H22A C22 H22B 107.7 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C7 C24 H24A 109.5 . . ?
C7 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C7 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C8 C25 C26 110.6(3) . . ?
C8 C25 H25A 109.5 . . ?
C26 C25 H25A 109.5 . . ?
C8 C25 H25B 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 108.1 . . ?
C27 C26 C25 111.4(3) . . ?
C27 C26 H26A 109.4 . . ?
C25 C26 H26A 109.4 . . ?
C27 C26 H26B 109.4 . . ?
C25 C26 H26B 109.4 . . ?
H26A C26 H26B 108.0 . . ?
O3 C27 O4 123.4(3) . . ?
O3 C27 C26 124.9(3) . . ?
O4 C27 C26 111.7(3) . . ?
O4 C28 H28A 109.5 . . ?
O4 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O4 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C12 C29 C30 112.3(3) . . ?
C12 C29 H29A 109.1 . . ?
C30 C29 H29A 109.1 . . ?
C12 C29 H29B 109.1 . . ?
C30 C29 H29B 109.1 . . ?
H29A C29 H29B 107.9 . . ?
C31 C30 C29 109.4(3) . . ?
C31 C30 H30A 109.8 . . ?
C29 C30 H30A 109.8 . . ?
C31 C30 H30B 109.8 . . ?
C29 C30 H30B 109.8 . . ?
H30A C30 H30B 108.2 . . ?
O6 C31 O5 122.8(3) . . ?
O6 C31 C30 124.4(3) . . ?
O5 C31 C30 112.8(3) . . ?
O5 C32 H32A 109.5 . . ?
O5 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
O5 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C13 C33 H33A 109.5 . . ?
C13 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C13 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C17 C34 C35 113.9(3) . . ?
C17 C34 H34A 108.8 . . ?
C35 C34 H34A 108.8 . . ?
C17 C34 H34B 108.8 . . ?
C35 C34 H34B 108.8 . . ?
H34A C34 H34B 107.7 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C18 C36 C37 113.6(3) . . ?
C18 C36 H36A 108.8 . . ?
C37 C36 H36A 108.8 . . ?
C18 C36 H36B 108.8 . . ?
C37 C36 H36B 108.8 . . ?
H36A C36 H36B 107.7 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 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 N3 1.992(3) . ?
Zn1 N1 2.004(3) . ?
Zn1 N2 2.019(3) . ?
Zn1 N4 2.026(3) . ?
Zn1 O2 2.061(3) . ?
O1 C10 1.307(8) . ?
O2 H21W 0.88(2) . ?
O2 H22W 0.86(2) . ?
O3 C27 1.202(4) . ?
O4 C27 1.334(4) . ?
O4 C28 1.457(4) . ?
O5 C31 1.325(4) . ?
O5 C32 1.446(5) . ?
O6 C31 1.214(4) . ?
O7 C5 1.241(12) . ?
O8 C15 1.254(6) . ?
N1 C1 1.343(4) . ?
N1 C4 1.375(4) . ?
N2 C6 1.359(4) . ?
N2 C9 1.370(4) . ?
N3 C14 1.365(4) . ?
N3 C11 1.369(4) . ?
N4 C19 1.350(5) . ?
N4 C16 1.363(4) . ?
C1 C2 1.452(5) . ?
C1 C19 1.466(5) . ?
C2 C3 1.373(5) . ?
C2 C20B 1.517(10) . ?
C2 C20A 1.558(10) . ?
C3 C4 1.452(5) . ?
C3 C22 1.504(5) . ?
C4 C5 1.391(5) . ?
C5 C6 1.455(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.437(4) . ?
C7 C8 1.375(5) . ?
C7 C24 1.501(4) . ?
C8 C9 1.442(4) . ?
C8 C25 1.499(4) . ?
C9 C10 1.422(4) . ?
C10 C11 1.430(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.433(4) . ?
C12 C13 1.389(4) . ?
C12 C29 1.494(5) . ?
C13 C14 1.430(5) . ?
C13 C33 1.502(4) . ?
C14 C15 1.466(4) . ?
C15 C16 1.419(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.441(5) . ?
C17 C18 1.387(5) . ?
C17 C34 1.504(4) . ?
C18 C19 1.445(4) . ?
C18 C36 1.504(5) . ?
C20A C21A 1.507(12) . ?
C20A H20A 0.9900 . ?
C20A H20B 0.9900 . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
C20B C21B 1.545(11) . ?
C20B H20C 0.9900 . ?
C20B H20D 0.9900 . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
C22 C23 1.514(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
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 1.534(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.507(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.532(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.504(5) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.530(5) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.523(5) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
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
O2 H21W O3 0.88(2) 1.90(3) 2.741(3) 161(5) 2_666
O2 H22W O6 0.86(2) 1.89(2) 2.726(3) 163(5) 2_666
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
C4 N1 C1 C2 -2.3(4) . . . . ?
Zn1 N1 C1 C2 164.8(2) . . . . ?
C4 N1 C1 C19 176.6(3) . . . . ?
Zn1 N1 C1 C19 -16.4(4) . . . . ?
N1 C1 C2 C3 1.1(4) . . . . ?
C19 C1 C2 C3 -177.2(4) . . . . ?
N1 C1 C2 C20B 169.5(6) . . . . ?
C19 C1 C2 C20B -8.8(9) . . . . ?
N1 C1 C2 C20A -164.0(6) . . . . ?
C19 C1 C2 C20A 17.7(8) . . . . ?
C1 C2 C3 C4 0.4(4) . . . . ?
C20B C2 C3 C4 -169.3(5) . . . . ?
C20A C2 C3 C4 163.9(6) . . . . ?
C1 C2 C3 C22 178.9(4) . . . . ?
C20B C2 C3 C22 9.1(8) . . . . ?
C20A C2 C3 C22 -17.6(9) . . . . ?
C1 N1 C4 C5 -172.9(3) . . . . ?
Zn1 N1 C4 C5 22.3(5) . . . . ?
C1 N1 C4 C3 2.5(4) . . . . ?
Zn1 N1 C4 C3 -162.3(2) . . . . ?
C2 C3 C4 N1 -1.7(4) . . . . ?
C22 C3 C4 N1 179.8(3) . . . . ?
C2 C3 C4 C5 172.8(4) . . . . ?
C22 C3 C4 C5 -5.7(6) . . . . ?
N1 C4 C5 O7 -175.3(7) . . . . ?
C3 C4 C5 O7 10.6(9) . . . . ?
N1 C4 C5 C6 0.4(5) . . . . ?
C3 C4 C5 C6 -173.6(3) . . . . ?
C9 N2 C6 C7 -0.6(4) . . . . ?
Zn1 N2 C6 C7 172.5(2) . . . . ?
C9 N2 C6 C5 178.8(3) . . . . ?
Zn1 N2 C6 C5 -8.1(4) . . . . ?
O7 C5 C6 N2 168.7(7) . . . . ?
C4 C5 C6 N2 -7.0(5) . . . . ?
O7 C5 C6 C7 -12.0(9) . . . . ?
C4 C5 C6 C7 172.2(3) . . . . ?
N2 C6 C7 C8 0.5(3) . . . . ?
C5 C6 C7 C8 -178.9(3) . . . . ?
N2 C6 C7 C24 -178.7(3) . . . . ?
C5 C6 C7 C24 1.9(5) . . . . ?
C6 C7 C8 C9 -0.2(3) . . . . ?
C24 C7 C8 C9 179.0(3) . . . . ?
C6 C7 C8 C25 -176.9(3) . . . . ?
C24 C7 C8 C25 2.2(5) . . . . ?
C6 N2 C9 C10 -176.3(3) . . . . ?
Zn1 N2 C9 C10 10.2(4) . . . . ?
C6 N2 C9 C8 0.5(3) . . . . ?
Zn1 N2 C9 C8 -172.9(2) . . . . ?
C7 C8 C9 N2 -0.2(3) . . . . ?
C25 C8 C9 N2 176.6(3) . . . . ?
C7 C8 C9 C10 176.4(3) . . . . ?
C25 C8 C9 C10 -6.8(5) . . . . ?
N2 C9 C10 O1 -159.7(5) . . . . ?
C8 C9 C10 O1 24.1(6) . . . . ?
N2 C9 C10 C11 6.7(5) . . . . ?
C8 C9 C10 C11 -169.5(3) . . . . ?
C14 N3 C11 C10 176.9(3) . . . . ?
Zn1 N3 C11 C10 -16.8(4) . . . . ?
C14 N3 C11 C12 0.2(3) . . . . ?
Zn1 N3 C11 C12 166.4(2) . . . . ?
O1 C10 C11 N3 163.5(5) . . . . ?
C9 C10 C11 N3 -3.3(5) . . . . ?
O1 C10 C11 C12 -20.4(6) . . . . ?
C9 C10 C11 C12 172.9(3) . . . . ?
N3 C11 C12 C13 -1.2(3) . . . . ?
C10 C11 C12 C13 -177.8(3) . . . . ?
N3 C11 C12 C29 178.7(3) . . . . ?
C10 C11 C12 C29 2.2(5) . . . . ?
C11 C12 C13 C14 1.7(3) . . . . ?
C29 C12 C13 C14 -178.2(3) . . . . ?
C11 C12 C13 C33 -176.3(3) . . . . ?
C29 C12 C13 C33 3.7(5) . . . . ?
C11 N3 C14 C13 0.9(4) . . . . ?
Zn1 N3 C14 C13 -164.8(2) . . . . ?
C11 N3 C14 C15 -173.0(3) . . . . ?
Zn1 N3 C14 C15 21.3(4) . . . . ?
C12 C13 C14 N3 -1.7(4) . . . . ?
C33 C13 C14 N3 176.4(3) . . . . ?
C12 C13 C14 C15 172.1(3) . . . . ?
C33 C13 C14 C15 -9.9(5) . . . . ?
N3 C14 C15 O8 179.4(4) . . . . ?
C13 C14 C15 O8 6.5(6) . . . . ?
N3 C14 C15 C16 -2.8(5) . . . . ?
C13 C14 C15 C16 -175.7(3) . . . . ?
C19 N4 C16 C15 168.1(3) . . . . ?
Zn1 N4 C16 C15 6.5(5) . . . . ?
C19 N4 C16 C17 -3.1(4) . . . . ?
Zn1 N4 C16 C17 -164.8(3) . . . . ?
O8 C15 C16 N4 166.5(4) . . . . ?
C14 C15 C16 N4 -11.3(5) . . . . ?
O8 C15 C16 C17 -24.3(6) . . . . ?
C14 C15 C16 C17 157.9(3) . . . . ?
N4 C16 C17 C18 2.2(4) . . . . ?
C15 C16 C17 C18 -168.0(4) . . . . ?
N4 C16 C17 C34 179.1(3) . . . . ?
C15 C16 C17 C34 8.8(6) . . . . ?
C16 C17 C18 C19 -0.5(4) . . . . ?
C34 C17 C18 C19 -177.3(3) . . . . ?
C16 C17 C18 C36 176.0(3) . . . . ?
C34 C17 C18 C36 -0.8(6) . . . . ?
C16 N4 C19 C18 2.8(4) . . . . ?
Zn1 N4 C19 C18 167.2(2) . . . . ?
C16 N4 C19 C1 -167.6(3) . . . . ?
Zn1 N4 C19 C1 -3.2(4) . . . . ?
C17 C18 C19 N4 -1.4(4) . . . . ?
C36 C18 C19 N4 -177.8(3) . . . . ?
C17 C18 C19 C1 165.6(4) . . . . ?
C36 C18 C19 C1 -10.7(7) . . . . ?
N1 C1 C19 N4 12.3(4) . . . . ?
C2 C1 C19 N4 -169.4(4) . . . . ?
N1 C1 C19 C18 -154.3(4) . . . . ?
C2 C1 C19 C18 23.9(8) . . . . ?
C3 C2 C20A C21A 83.2(8) . . . . ?
C1 C2 C20A C21A -115.3(7) . . . . ?
C3 C2 C20B C21B -123.6(6) . . . . ?
C1 C2 C20B C21B 69.3(8) . . . . ?
C2 C3 C22 C23 -86.4(5) . . . . ?
C4 C3 C22 C23 91.7(4) . . . . ?
C7 C8 C25 C26 90.4(4) . . . . ?
C9 C8 C25 C26 -85.8(4) . . . . ?
C8 C25 C26 C27 -179.8(3) . . . . ?
C28 O4 C27 O3 -1.9(5) . . . . ?
C28 O4 C27 C26 178.8(3) . . . . ?
C25 C26 C27 O3 -69.4(4) . . . . ?
C25 C26 C27 O4 109.9(3) . . . . ?
C13 C12 C29 C30 -86.1(4) . . . . ?
C11 C12 C29 C30 94.0(4) . . . . ?
C12 C29 C30 C31 -179.8(3) . . . . ?
C32 O5 C31 O6 -0.3(5) . . . . ?
C32 O5 C31 C30 177.4(3) . . . . ?
C29 C30 C31 O6 70.7(4) . . . . ?
C29 C30 C31 O5 -106.9(3) . . . . ?
C18 C17 C34 C35 -107.9(4) . . . . ?
C16 C17 C34 C35 75.9(5) . . . . ?
C17 C18 C36 C37 77.4(5) . . . . ?
C19 C18 C36 C37 -106.9(4) . . . . ?
