#------------------------------------------------------------------------------
#$Date: 2025-08-19 00:06:14 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301780 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/80/1558033.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_1558033
loop_
_publ_author_name
'Amanullah, Sk'
'Dey, Abhishek'
_publ_section_title
;
 The role of porphyrin peripheral substituents in determining the
 reactivities of ferrous nitrosyl species.
;
_journal_issue                   23
_journal_name_full               'Chemical science'
_journal_page_first              5909
_journal_page_last               5921
_journal_paper_doi               10.1039/d0sc01625j
_journal_volume                  11
_journal_year                    2020
_chemical_formula_moiety         'C88 H72 N8 O16 Zn2, 2(C H Cl3)'
_chemical_formula_sum            'C90 H74 Cl6 N8 O16 Zn2'
_chemical_formula_weight         1867.01
_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
;
2019-10-14 deposited with the CCDC.	2020-05-07 downloaded from the CCDC.
;
_cell_angle_alpha                92.292(8)
_cell_angle_beta                 90.441(9)
_cell_angle_gamma                109.916(7)
_cell_formula_units_Z            1
_cell_length_a                   11.301(3)
_cell_length_b                   13.669(3)
_cell_length_c                   14.795(4)
_cell_measurement_reflns_used    8165
_cell_measurement_temperature    119(2)
_cell_measurement_theta_max      25.820
_cell_measurement_theta_min      2.148
_cell_volume                     2146.5(9)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      119(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0593
_diffrn_reflns_av_unetI/netI     0.0798
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21644
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.820
_diffrn_reflns_theta_min         2.148
_exptl_absorpt_coefficient_mu    0.817
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_description       Plate
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   0.877
_exptl_transmission_factor_min   0.822
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.663
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         8165
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.1016
_refine_ls_R_factor_gt           0.0548
_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)+(0.0572P)²+1.2365P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1238
_refine_ls_wR_factor_ref         0.1474
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5203
_reflns_number_total             8165
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc01625j2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
;Adding full bibliography for 1558032--1558034.cif.

 Adding full bibliography for 1558032--1558034.cif.
;
_cod_database_code               1558033
_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.
;
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 0.67375(4) 0.39401(3) 0.49175(3) 0.04010(15) Uani 1 1 d . . . . .
C1 C 0.4955(3) 0.1696(3) 0.4734(3) 0.0448(9) Uani 1 1 d . . . . .
C2 C 0.3951(4) 0.0940(3) 0.5187(3) 0.0584(11) Uani 1 1 d . . . . .
H2 H 0.358929 0.021841 0.502316 0.070 Uiso 1 1 calc R U . . .
C3 C 0.3624(4) 0.1444(3) 0.5882(3) 0.0555(11) Uani 1 1 d . . . . .
H3 H 0.300097 0.114140 0.631317 0.067 Uiso 1 1 calc R U . . .
C4 C 0.4396(3) 0.2541(3) 0.5857(3) 0.0413(9) Uani 1 1 d . . . . .
C5 C 0.4301(3) 0.3337(3) 0.6429(2) 0.0408(9) Uani 1 1 d . . . . .
C6 C 0.5005(3) 0.4395(3) 0.6336(2) 0.0418(9) Uani 1 1 d . . . . .
C7 C 0.4780(4) 0.5261(3) 0.6808(3) 0.0496(10) Uani 1 1 d . . . . .
H7 H 0.412727 0.521742 0.722228 0.060 Uiso 1 1 calc R U . . .
C8 C 0.5659(4) 0.6136(3) 0.6553(3) 0.0490(10) Uani 1 1 d . . . . .
H8 H 0.573924 0.682687 0.674645 0.059 Uiso 1 1 calc R U . . .
C9 C 0.6463(3) 0.5834(3) 0.5929(2) 0.0409(9) Uani 1 1 d . . . . .
C10 C 0.7564(4) 0.6496(3) 0.5593(3) 0.0440(9) Uani 1 1 d . . . . .
H10 H 0.778439 0.721091 0.577594 0.053 Uiso 1 1 calc R U . . .
C11 C 0.8397(3) 0.6240(3) 0.5014(2) 0.0378(8) Uani 1 1 d . . . . .
C12 C 0.9615(3) 0.6918(3) 0.4757(2) 0.0374(8) Uani 1 1 d . . . . .
C13 C 1.0048(3) 0.6380(3) 0.4127(2) 0.0372(8) Uani 1 1 d . . . . .
C14 C 0.9102(3) 0.5370(3) 0.3986(2) 0.0357(8) Uani 1 1 d . . . . .
C15 C 0.9100(3) 0.4591(3) 0.3334(2) 0.0366(8) Uani 1 1 d . . . . .
C16 C 0.8224(3) 0.3576(3) 0.3263(2) 0.0393(8) Uani 1 1 d . . . . .
C17 C 0.8220(3) 0.2757(3) 0.2606(2) 0.0432(9) Uani 1 1 d . . . . .
C18 C 0.7242(4) 0.1885(3) 0.2814(3) 0.0456(9) Uani 1 1 d . . . . .
C19 C 0.6634(3) 0.2162(3) 0.3584(2) 0.0408(9) Uani 1 1 d . . . . .
C20 C 0.5587(4) 0.1479(3) 0.4009(3) 0.0474(10) Uani 1 1 d . . . . .
H20 H 0.527981 0.078316 0.376383 0.057 Uiso 1 1 calc R U . . .
C21 C 0.3404(3) 0.3081(3) 0.7193(3) 0.0447(9) Uani 1 1 d . . . . .
C22 C 0.2120(4) 0.2643(3) 0.7049(3) 0.0528(10) Uani 1 1 d . . . . .
H22 H 0.178687 0.247542 0.644850 0.063 Uiso 1 1 calc R U . . .
C23 C 0.1314(4) 0.2445(4) 0.7769(3) 0.0642(12) Uani 1 1 d . . . . .
H23 H 0.043117 0.214875 0.765965 0.077 Uiso 1 1 calc R U . . .
C24 C 0.1772(5) 0.2669(4) 0.8631(3) 0.0741(14) Uani 1 1 d . . . . .
H24 H 0.121249 0.253141 0.912288 0.089 Uiso 1 1 calc R U . . .
C25 C 0.3041(5) 0.3093(4) 0.8789(3) 0.0829(16) Uani 1 1 d . . . . .
H25 H 0.336490 0.323551 0.939258 0.099 Uiso 1 1 calc R U . . .
C26 C 0.3856(4) 0.3315(4) 0.8071(3) 0.0660(13) Uani 1 1 d . . . . .
H26 H 0.473566 0.363215 0.818597 0.079 Uiso 1 1 calc R U . . .
C27 C 1.0057(4) 0.4916(3) 0.2604(3) 0.0449(9) Uani 1 1 d . . . . .
C28 C 0.9782(6) 0.5390(4) 0.1867(3) 0.0758(14) Uani 1 1 d . . . . .
H28 H 0.900114 0.550426 0.182071 0.091 Uiso 1 1 calc R U . . .
C29 C 1.0666(9) 0.5699(5) 0.1188(4) 0.119(3) Uani 1 1 d . . . . .
H29 H 1.048498 0.603195 0.067962 0.142 Uiso 1 1 calc R U . . .
C30 C 1.1792(9) 0.5530(6) 0.1243(6) 0.143(4) Uani 1 1 d . . . . .
H30 H 1.238642 0.573431 0.077485 0.171 Uiso 1 1 calc R U . . .
C31 C 1.2039(5) 0.5068(5) 0.1975(5) 0.112(3) Uani 1 1 d . . . . .
H31 H 1.282288 0.495851 0.202246 0.134 Uiso 1 1 calc R U . . .
C32 C 1.1194(4) 0.4754(4) 0.2649(3) 0.0683(13) Uani 1 1 d . . . . .
H32 H 1.139059 0.442244 0.315206 0.082 Uiso 1 1 calc R U . . .
C33 C 0.6847(5) 0.0862(3) 0.2333(3) 0.0599(11) Uani 1 1 d . . . . .
C34 C 0.7192(8) -0.0140(5) 0.1090(6) 0.171(4) Uani 1 1 d . . . . .
H34A H 0.737249 -0.068028 0.143614 0.205 Uiso 1 1 calc R U . . .
H34B H 0.628133 -0.038859 0.093407 0.205 Uiso 1 1 calc R U . . .
C35 C 0.7868(14) 0.0029(7) 0.0328(8) 0.296(9) Uani 1 1 d . . . . .
H35A H 0.764689 -0.062020 -0.004418 0.443 Uiso 1 1 calc R U . . .
H35B H 0.768021 0.056054 -0.001365 0.443 Uiso 1 1 calc R U . . .
H35C H 0.876823 0.026969 0.048698 0.443 Uiso 1 1 calc R U . . .
C36 C 0.9017(4) 0.2822(3) 0.1792(3) 0.0539(11) Uani 1 1 d . . . . .
C37 C 1.0760(6) 0.2522(5) 0.1164(4) 0.101(2) Uani 1 1 d . . . . .
H37A H 1.024793 0.204831 0.067380 0.121 Uiso 1 1 calc R U . . .
H37B H 1.109724 0.323317 0.093611 0.121 Uiso 1 1 calc R U . . .
C38 C 1.1755(9) 0.2189(8) 0.1431(6) 0.196(5) Uani 1 1 d . . . . .
H38A H 1.228796 0.218844 0.091195 0.294 Uiso 1 1 calc R U . . .
H38B H 1.225716 0.266447 0.191388 0.294 Uiso 1 1 calc R U . . .
H38C H 1.141095 0.148393 0.165252 0.294 Uiso 1 1 calc R U . . .
C39 C 1.1352(3) 0.6785(3) 0.3767(2) 0.0414(9) Uani 1 1 d . . . . .
C40 C 1.2762(4) 0.8036(4) 0.2861(4) 0.0817(16) Uani 1 1 d . . . . .
H40A H 1.330436 0.837053 0.339432 0.098 Uiso 1 1 calc R U . . .
H40B H 1.311375 0.753854 0.256019 0.098 Uiso 1 1 calc R U . . .
C41 C 1.2723(6) 0.8819(5) 0.2238(5) 0.144(3) Uani 1 1 d . . . . .
H41A H 1.357689 0.919671 0.203930 0.215 Uiso 1 1 calc R U . . .
H41B H 1.218815 0.848040 0.171095 0.215 Uiso 1 1 calc R U . . .
H41C H 1.237808 0.930942 0.254210 0.215 Uiso 1 1 calc R U . . .
C42 C 1.0380(4) 0.7974(3) 0.5131(3) 0.0469(9) Uani 1 1 d . . . . .
C43 C 1.0405(5) 0.9417(4) 0.6076(4) 0.0911(18) Uani 1 1 d . . . . .
H43A H 1.086928 0.992385 0.563241 0.109 Uiso 1 1 calc R U . . .
H43B H 1.101650 0.933689 0.652466 0.109 Uiso 1 1 calc R U . . .
C44 C 0.9463(7) 0.9778(5) 0.6530(5) 0.138(3) Uani 1 1 d . . . . .
H44A H 0.988667 1.045218 0.684753 0.207 Uiso 1 1 calc R U . . .
H44B H 0.886453 0.985299 0.607827 0.207 Uiso 1 1 calc R U . . .
H44C H 0.901104 0.926890 0.696616 0.207 Uiso 1 1 calc R U . . .
C45 C 0.5906(6) 0.2783(6) 0.0757(4) 0.112(2) Uani 1 1 d . . . . .
H45 H 0.676102 0.284823 0.099581 0.134 Uiso 1 1 calc R U . . .
N1 N 0.5196(3) 0.2655(2) 0.5155(2) 0.0409(7) Uani 1 1 d . . . . .
N2 N 0.6009(3) 0.4768(2) 0.5787(2) 0.0403(7) Uani 1 1 d . . . . .
N3 N 0.8128(3) 0.5299(2) 0.4562(2) 0.0391(7) Uani 1 1 d . . . . .
N4 N 0.7237(3) 0.3176(2) 0.3840(2) 0.0400(7) Uani 1 1 d . . . . .
O1 O 0.5999(4) 0.0115(3) 0.2520(3) 0.1093(15) Uani 1 1 d . . . . .
O2 O 0.7532(4) 0.0837(3) 0.1640(3) 0.1267(18) Uani 1 1 d . . . . .
O3 O 0.9982(3) 0.2514(2) 0.1956(2) 0.0707(9) Uani 1 1 d . . . . .
O4 O 0.8774(3) 0.3087(3) 0.1074(2) 0.0784(10) Uani 1 1 d . . . . .
O5 O 1.1471(2) 0.7485(2) 0.31447(19) 0.0574(7) Uani 1 1 d . . . . .
O6 O 1.2212(2) 0.6538(2) 0.40254(18) 0.0512(7) Uani 1 1 d . . . . .
O7 O 1.1473(3) 0.8385(2) 0.4994(2) 0.0726(9) Uani 1 1 d . . . . .
O8 O 0.9716(3) 0.8420(2) 0.5622(2) 0.0748(9) Uani 1 1 d . . . . .
Cl1 Cl 0.57432(19) 0.22461(15) -0.03317(13) 0.1274(6) Uani 1 1 d . . . . .
Cl2 Cl 0.4796(2) 0.1973(3) 0.14439(15) 0.1842(12) Uani 1 1 d . . . . .
Cl3 Cl 0.5806(3) 0.4012(2) 0.07514(17) 0.1759(10) Uani 1 1 d . . . . .
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'
Cl Cl 0.1484 0.1585 '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
N2 Zn1 N1 87.67(12) . . ?
N2 Zn1 N4 167.91(11) . . ?
N1 Zn1 N4 91.50(12) . . ?
N2 Zn1 N3 90.58(12) . . ?
N1 Zn1 N3 172.02(11) . . ?
N4 Zn1 N3 88.58(11) . . ?
N2 Zn1 O6 94.92(11) . 2_766 ?
N1 Zn1 O6 88.89(11) . 2_766 ?
N4 Zn1 O6 97.13(11) . 2_766 ?
N3 Zn1 O6 99.01(11) . 2_766 ?
N1 C1 C20 125.6(3) . . ?
N1 C1 C2 109.3(3) . . ?
C20 C1 C2 125.1(4) . . ?
C3 C2 C1 107.1(4) . . ?
C3 C2 H2 126.4 . . ?
C1 C2 H2 126.4 . . ?
C2 C3 C4 107.6(4) . . ?
C2 C3 H3 126.2 . . ?
C4 C3 H3 126.2 . . ?
N1 C4 C5 125.8(3) . . ?
N1 C4 C3 108.3(3) . . ?
C5 C4 C3 125.9(4) . . ?
C4 C5 C6 123.8(3) . . ?
C4 C5 C21 119.4(3) . . ?
C6 C5 C21 116.8(3) . . ?
N2 C6 C5 125.4(3) . . ?
N2 C6 C7 109.1(3) . . ?
C5 C6 C7 125.4(3) . . ?
C8 C7 C6 107.4(3) . . ?
C8 C7 H7 126.3 . . ?
C6 C7 H7 126.3 . . ?
C7 C8 C9 107.3(3) . . ?
C7 C8 H8 126.3 . . ?
C9 C8 H8 126.3 . . ?
C10 C9 N2 125.4(3) . . ?
C10 C9 C8 125.3(3) . . ?
N2 C9 C8 109.0(3) . . ?
C9 C10 C11 127.6(3) . . ?
C9 C10 H10 116.2 . . ?
C11 C10 H10 116.2 . . ?
N3 C11 C10 123.9(3) . . ?
N3 C11 C12 109.3(3) . . ?
C10 C11 C12 126.8(3) . . ?
C13 C12 C11 107.0(3) . . ?
C13 C12 C42 123.1(3) . . ?
C11 C12 C42 129.6(3) . . ?
C12 C13 C14 107.4(3) . . ?
C12 C13 C39 122.9(3) . . ?
C14 C13 C39 129.3(3) . . ?
N3 C14 C15 124.3(3) . . ?
N3 C14 C13 108.6(3) . . ?
C15 C14 C13 127.0(3) . . ?
C16 C15 C14 125.8(3) . . ?
C16 C15 C27 117.7(3) . . ?
C14 C15 C27 116.3(3) . . ?
N4 C16 C15 125.1(3) . . ?
N4 C16 C17 108.3(3) . . ?
C15 C16 C17 126.6(3) . . ?
C18 C17 C16 106.8(3) . . ?
C18 C17 C36 123.9(3) . . ?
C16 C17 C36 129.0(3) . . ?
C17 C18 C19 107.2(3) . . ?
C17 C18 C33 127.1(4) . . ?
C19 C18 C33 125.7(4) . . ?
N4 C19 C20 125.5(3) . . ?
N4 C19 C18 109.6(3) . . ?
C20 C19 C18 124.9(3) . . ?
C1 C20 C19 127.8(3) . . ?
C1 C20 H20 116.1 . . ?
C19 C20 H20 116.1 . . ?
C26 C21 C22 118.2(4) . . ?
C26 C21 C5 119.7(3) . . ?
C22 C21 C5 122.1(4) . . ?
C21 C22 C23 120.6(4) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C24 C23 C22 120.6(4) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C23 C24 C25 119.8(4) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C24 C25 C26 120.2(5) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C21 C26 C25 120.6(4) . . ?
C21 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C28 C27 C32 119.1(4) . . ?
C28 C27 C15 118.6(4) . . ?
C32 C27 C15 122.3(4) . . ?
C27 C28 C29 119.1(6) . . ?
C27 C28 H28 120.4 . . ?
C29 C28 H28 120.4 . . ?
C30 C29 C28 121.0(7) . . ?
C30 C29 H29 119.5 . . ?
C28 C29 H29 119.5 . . ?
C31 C30 C29 118.6(6) . . ?
C31 C30 H30 120.7 . . ?
C29 C30 H30 120.7 . . ?
C30 C31 C32 121.8(7) . . ?
C30 C31 H31 119.1 . . ?
C32 C31 H31 119.1 . . ?
C31 C32 C27 120.4(6) . . ?
C31 C32 H32 119.8 . . ?
C27 C32 H32 119.8 . . ?
O1 C33 O2 120.7(4) . . ?
O1 C33 C18 126.4(4) . . ?
O2 C33 C18 112.9(4) . . ?
C35 C34 O2 108.9(6) . . ?
C35 C34 H34A 109.9 . . ?
O2 C34 H34A 109.9 . . ?
C35 C34 H34B 109.9 . . ?
O2 C34 H34B 109.9 . . ?
H34A C34 H34B 108.3 . . ?
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 . . ?
O4 C36 O3 124.6(4) . . ?
O4 C36 C17 123.5(4) . . ?
O3 C36 C17 111.9(4) . . ?
C38 C37 O3 108.0(6) . . ?
C38 C37 H37A 110.1 . . ?
O3 C37 H37A 110.1 . . ?
C38 C37 H37B 110.1 . . ?
O3 C37 H37B 110.1 . . ?
H37A C37 H37B 108.4 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O6 C39 O5 123.1(3) . . ?
O6 C39 C13 124.3(3) . . ?
O5 C39 C13 112.6(3) . . ?
C41 C40 O5 108.1(4) . . ?
C41 C40 H40A 110.1 . . ?
O5 C40 H40A 110.1 . . ?
C41 C40 H40B 110.1 . . ?
O5 C40 H40B 110.1 . . ?
H40A C40 H40B 108.4 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O7 C42 O8 123.2(4) . . ?
O7 C42 C12 123.9(4) . . ?
O8 C42 C12 112.9(3) . . ?
O8 C43 C44 106.5(5) . . ?
O8 C43 H43A 110.4 . . ?
C44 C43 H43A 110.4 . . ?
O8 C43 H43B 110.4 . . ?
C44 C43 H43B 110.4 . . ?
H43A C43 H43B 108.6 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Cl3 C45 Cl1 110.0(4) . . ?
Cl3 C45 Cl2 112.1(4) . . ?
Cl1 C45 Cl2 110.2(4) . . ?
Cl3 C45 H45 108.2 . . ?
Cl1 C45 H45 108.2 . . ?
Cl2 C45 H45 108.2 . . ?
C4 N1 C1 107.7(3) . . ?
C4 N1 Zn1 126.7(2) . . ?
C1 N1 Zn1 124.3(2) . . ?
C6 N2 C9 107.0(3) . . ?
C6 N2 Zn1 127.7(2) . . ?
C9 N2 Zn1 125.3(2) . . ?
C11 N3 C14 107.5(3) . . ?
C11 N3 Zn1 124.6(2) . . ?
C14 N3 Zn1 126.3(2) . . ?
C19 N4 C16 108.1(3) . . ?
C19 N4 Zn1 124.5(2) . . ?
C16 N4 Zn1 127.4(2) . . ?
C33 O2 C34 117.5(4) . . ?
C36 O3 C37 113.8(4) . . ?
C39 O5 C40 115.7(3) . . ?
C39 O6 Zn1 152.5(3) . 2_766 ?
C42 O8 C43 116.8(4) . . ?
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 N2 2.036(3) . ?
Zn1 N1 2.054(3) . ?
Zn1 N4 2.058(3) . ?
Zn1 N3 2.073(3) . ?
Zn1 O6 2.205(3) 2_766 ?
C1 N1 1.367(5) . ?
C1 C20 1.371(5) . ?
C1 C2 1.440(5) . ?
C2 C3 1.339(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.458(5) . ?
C3 H3 0.9500 . ?
C4 N1 1.361(4) . ?
C4 C5 1.385(5) . ?
C5 C6 1.405(5) . ?
C5 C21 1.495(5) . ?
C6 N2 1.364(4) . ?
C6 C7 1.449(5) . ?
C7 C8 1.338(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.444(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.375(5) . ?
C9 N2 1.376(4) . ?
C10 C11 1.398(5) . ?
C10 H10 0.9500 . ?
C11 N3 1.363(4) . ?
C11 C12 1.437(5) . ?
C12 C13 1.360(5) . ?
C12 C42 1.488(5) . ?
C13 C14 1.435(5) . ?
C13 C39 1.497(5) . ?
C14 N3 1.377(4) . ?
C14 C15 1.407(5) . ?
C15 C16 1.403(5) . ?
C15 C27 1.503(5) . ?
C16 N4 1.381(4) . ?
C16 C17 1.452(5) . ?
C17 C18 1.369(5) . ?
C17 C36 1.497(5) . ?
C18 C19 1.438(5) . ?
C18 C33 1.467(5) . ?
C19 N4 1.356(4) . ?
C19 C20 1.404(5) . ?
C20 H20 0.9500 . ?
C21 C26 1.378(5) . ?
C21 C22 1.380(5) . ?
C22 C23 1.382(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.356(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.365(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.386(6) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.376(6) . ?
C27 C32 1.378(6) . ?
C28 C29 1.396(8) . ?
C28 H28 0.9500 . ?
C29 C30 1.371(11) . ?
C29 H29 0.9500 . ?
C30 C31 1.349(11) . ?
C30 H30 0.9500 . ?
C31 C32 1.364(7) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 O1 1.182(5) . ?
C33 O2 1.295(5) . ?
C34 C35 1.351(11) . ?
C34 O2 1.466(6) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 O4 1.195(5) . ?
C36 O3 1.319(5) . ?
C37 C38 1.408(9) . ?
C37 O3 1.468(5) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 O6 1.197(4) . ?
C39 O5 1.329(4) . ?
C40 C41 1.453(7) . ?
C40 O5 1.469(5) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 O7 1.194(5) . ?
C42 O8 1.322(5) . ?
C43 O8 1.453(5) . ?
C43 C44 1.473(8) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 Cl3 1.721(8) . ?
C45 Cl1 1.725(6) . ?
C45 Cl2 1.732(7) . ?
C45 H45 1.0000 . ?
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 -1.5(5) . . . . ?
C20 C1 C2 C3 177.1(4) . . . . ?
C1 C2 C3 C4 1.9(5) . . . . ?
C2 C3 C4 N1 -1.7(4) . . . . ?
C2 C3 C4 C5 176.1(4) . . . . ?
N1 C4 C5 C6 2.2(6) . . . . ?
C3 C4 C5 C6 -175.2(3) . . . . ?
N1 C4 C5 C21 -177.9(3) . . . . ?
C3 C4 C5 C21 4.7(5) . . . . ?
C4 C5 C6 N2 -11.7(6) . . . . ?
C21 C5 C6 N2 168.4(3) . . . . ?
C4 C5 C6 C7 168.2(4) . . . . ?
C21 C5 C6 C7 -11.7(5) . . . . ?
N2 C6 C7 C8 -1.3(4) . . . . ?
C5 C6 C7 C8 178.8(4) . . . . ?
C6 C7 C8 C9 -0.9(4) . . . . ?
C7 C8 C9 C10 -172.1(4) . . . . ?
C7 C8 C9 N2 2.7(4) . . . . ?
N2 C9 C10 C11 3.6(6) . . . . ?
C8 C9 C10 C11 177.6(4) . . . . ?
C9 C10 C11 N3 12.0(6) . . . . ?
C9 C10 C11 C12 -172.0(4) . . . . ?
N3 C11 C12 C13 1.8(4) . . . . ?
C10 C11 C12 C13 -174.7(4) . . . . ?
N3 C11 C12 C42 -172.6(3) . . . . ?
C10 C11 C12 C42 10.8(6) . . . . ?
C11 C12 C13 C14 0.3(4) . . . . ?
C42 C12 C13 C14 175.2(3) . . . . ?
C11 C12 C13 C39 -173.1(3) . . . . ?
C42 C12 C13 C39 1.7(5) . . . . ?
C12 C13 C14 N3 -2.3(4) . . . . ?
C39 C13 C14 N3 170.6(3) . . . . ?
C12 C13 C14 C15 173.7(3) . . . . ?
C39 C13 C14 C15 -13.4(6) . . . . ?
N3 C14 C15 C16 -10.9(6) . . . . ?
C13 C14 C15 C16 173.7(3) . . . . ?
N3 C14 C15 C27 163.4(3) . . . . ?
C13 C14 C15 C27 -12.0(5) . . . . ?
C14 C15 C16 N4 -1.4(6) . . . . ?
C27 C15 C16 N4 -175.6(3) . . . . ?
C14 C15 C16 C17 -178.8(3) . . . . ?
C27 C15 C16 C17 7.0(5) . . . . ?
N4 C16 C17 C18 -0.9(4) . . . . ?
C15 C16 C17 C18 176.9(3) . . . . ?
N4 C16 C17 C36 173.6(4) . . . . ?
C15 C16 C17 C36 -8.6(6) . . . . ?
C16 C17 C18 C19 0.8(4) . . . . ?
C36 C17 C18 C19 -174.0(4) . . . . ?
C16 C17 C18 C33 178.9(4) . . . . ?
C36 C17 C18 C33 4.1(6) . . . . ?
C17 C18 C19 N4 -0.5(4) . . . . ?
C33 C18 C19 N4 -178.6(4) . . . . ?
C17 C18 C19 C20 -179.7(4) . . . . ?
C33 C18 C19 C20 2.2(6) . . . . ?
N1 C1 C20 C19 3.8(7) . . . . ?
C2 C1 C20 C19 -174.6(4) . . . . ?
N4 C19 C20 C1 1.8(6) . . . . ?
C18 C19 C20 C1 -179.1(4) . . . . ?
C4 C5 C21 C26 118.1(4) . . . . ?
C6 C5 C21 C26 -62.0(5) . . . . ?
C4 C5 C21 C22 -63.9(5) . . . . ?
C6 C5 C21 C22 116.0(4) . . . . ?
C26 C21 C22 C23 0.0(6) . . . . ?
C5 C21 C22 C23 -178.0(4) . . . . ?
C21 C22 C23 C24 -0.6(7) . . . . ?
C22 C23 C24 C25 -0.1(8) . . . . ?
C23 C24 C25 C26 1.5(8) . . . . ?
C22 C21 C26 C25 1.4(7) . . . . ?
C5 C21 C26 C25 179.5(4) . . . . ?
C24 C25 C26 C21 -2.1(8) . . . . ?
C16 C15 C27 C28 91.6(4) . . . . ?
C14 C15 C27 C28 -83.1(4) . . . . ?
C16 C15 C27 C32 -88.2(5) . . . . ?
C14 C15 C27 C32 97.0(4) . . . . ?
C32 C27 C28 C29 -0.4(7) . . . . ?
C15 C27 C28 C29 179.7(4) . . . . ?
C27 C28 C29 C30 0.5(9) . . . . ?
C28 C29 C30 C31 -0.8(11) . . . . ?
C29 C30 C31 C32 1.0(11) . . . . ?
C30 C31 C32 C27 -0.9(9) . . . . ?
C28 C27 C32 C31 0.6(7) . . . . ?
C15 C27 C32 C31 -179.5(4) . . . . ?
C17 C18 C33 O1 -179.9(5) . . . . ?
C19 C18 C33 O1 -2.2(8) . . . . ?
C17 C18 C33 O2 -0.4(7) . . . . ?
C19 C18 C33 O2 177.3(4) . . . . ?
C18 C17 C36 O4 89.5(5) . . . . ?
C16 C17 C36 O4 -84.2(6) . . . . ?
C18 C17 C36 O3 -88.0(5) . . . . ?
C16 C17 C36 O3 98.3(5) . . . . ?
C12 C13 C39 O6 98.9(5) . . . . ?
C14 C13 C39 O6 -73.0(5) . . . . ?
C12 C13 C39 O5 -78.9(4) . . . . ?
C14 C13 C39 O5 109.2(4) . . . . ?
C13 C12 C42 O7 -8.9(6) . . . . ?
C11 C12 C42 O7 164.7(4) . . . . ?
C13 C12 C42 O8 169.9(3) . . . . ?
C11 C12 C42 O8 -16.5(5) . . . . ?
C5 C4 N1 C1 -177.0(3) . . . . ?
C3 C4 N1 C1 0.8(4) . . . . ?
C5 C4 N1 Zn1 15.2(5) . . . . ?
C3 C4 N1 Zn1 -167.0(2) . . . . ?
C20 C1 N1 C4 -178.2(4) . . . . ?
C2 C1 N1 C4 0.4(4) . . . . ?
C20 C1 N1 Zn1 -10.1(5) . . . . ?
C2 C1 N1 Zn1 168.5(3) . . . . ?
C5 C6 N2 C9 -177.1(3) . . . . ?
C7 C6 N2 C9 2.9(4) . . . . ?
C5 C6 N2 Zn1 2.6(5) . . . . ?
C7 C6 N2 Zn1 -177.3(2) . . . . ?
C10 C9 N2 C6 171.3(4) . . . . ?
C8 C9 N2 C6 -3.5(4) . . . . ?
C10 C9 N2 Zn1 -8.4(5) . . . . ?
C8 C9 N2 Zn1 176.8(2) . . . . ?
C10 C11 N3 C14 173.4(3) . . . . ?
C12 C11 N3 C14 -3.2(4) . . . . ?
C10 C11 N3 Zn1 -20.0(5) . . . . ?
C12 C11 N3 Zn1 163.3(2) . . . . ?
C15 C14 N3 C11 -172.7(3) . . . . ?
C13 C14 N3 C11 3.4(4) . . . . ?
C15 C14 N3 Zn1 21.0(5) . . . . ?
C13 C14 N3 Zn1 -162.8(2) . . . . ?
C20 C19 N4 C16 179.1(3) . . . . ?
C18 C19 N4 C16 0.0(4) . . . . ?
C20 C19 N4 Zn1 -0.1(5) . . . . ?
C18 C19 N4 Zn1 -179.3(2) . . . . ?
C15 C16 N4 C19 -177.3(3) . . . . ?
C17 C16 N4 C19 0.5(4) . . . . ?
C15 C16 N4 Zn1 1.9(5) . . . . ?
C17 C16 N4 Zn1 179.8(2) . . . . ?
O1 C33 O2 C34 1.6(9) . . . . ?
C18 C33 O2 C34 -178.0(6) . . . . ?
C35 C34 O2 C33 170.1(10) . . . . ?
O4 C36 O3 C37 0.0(6) . . . . ?
C17 C36 O3 C37 177.5(4) . . . . ?
C38 C37 O3 C36 179.4(6) . . . . ?
O6 C39 O5 C40 -6.8(6) . . . . ?
C13 C39 O5 C40 171.0(4) . . . . ?
C41 C40 O5 C39 -175.6(5) . . . . ?
O5 C39 O6 Zn1 144.4(4) . . . 2_766 ?
C13 C39 O6 Zn1 -33.2(8) . . . 2_766 ?
O7 C42 O8 C43 -6.1(7) . . . . ?
C12 C42 O8 C43 175.1(4) . . . . ?
C44 C43 O8 C42 176.9(5) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168306380
