#------------------------------------------------------------------------------
#$Date: 2024-12-06 18:34:55 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296381 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/27/1572754.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_1572754
loop_
_publ_author_name
'Anju, Balakrishnan S.'
'Nair, Neeraja R.'
'Rajput, Janavi'
'Bertke, Jeffery A.'
'Mondal, Bhaskar'
'Kundu, Subrata'
_publ_section_title
;
 Role of ancillary ligands in S-nitrosothiol and NO generation from
 nitrite-thiol interactions at mononuclear zinc(ii) sites.
;
_journal_issue                   43
_journal_name_full               'Chemical science'
_journal_page_first              18000
_journal_page_last               18007
_journal_paper_doi               10.1039/d4sc04853a
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C28 H41 N6 O P Zn, 2(Cl O4)'
_chemical_formula_sum            'C28 H41 Cl2 N6 O9 P Zn'
_chemical_formula_weight         772.91
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     intrinsic
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-05-16 deposited with the CCDC.	2024-10-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.442(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.9275(10)
_cell_length_b                   14.5700(12)
_cell_length_c                   20.8368(17)
_cell_measurement_reflns_used    6398
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22.92
_cell_measurement_theta_min      2.25
_cell_volume                     3506.7(5)
_computing_cell_refinement       'SAINT V8.37A (Bruker, 2005)'
_computing_data_collection       'APEX3 V2016.5-0 (Bruker, 2016)'
_computing_data_reduction
; 
SAINT V8.37A, XPREP v2014/2, SADABS V2016/2 (Bruker, 2016) 
;
_computing_molecular_graphics    'SHELXLE v932 (Hubschle, 2011)'
_computing_publication_material  'XCIF V2014-2 (Bruker, 2014)'
_computing_structure_refinement  'SHELX-2018-3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELX-2014-5 (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX DUO/ApexII CCD'
_diffrn_measurement_method       'profile data from φ and ω scans'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0959
_diffrn_reflns_av_unetI/netI     0.0764
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            56975
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.611
_diffrn_reflns_theta_min         2.019
_exptl_absorpt_coefficient_mu    0.956
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5761
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2016/2 (Bruker, 2016)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          0.095
_exptl_crystal_size_mid          0.068
_exptl_crystal_size_min          0.048
_refine_diff_density_max         0.451
_refine_diff_density_min         -0.448
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         8815
_refine_ls_number_restraints     302
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0863
_refine_ls_R_factor_gt           0.0461
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0434P)²+0.3307P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0971
_refine_ls_wR_factor_ref         0.1117
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5898
_reflns_number_total             8815
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc04853a2.cif
_cod_data_source_block           ABS1284
_cod_depositor_comments
'Adding full bibliography for 1572750--1572760.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1572754
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.915
_shelx_estimated_absorpt_t_max   0.956
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.27641(3) 0.33226(2) 0.63088(2) 0.02209(9) Uani 1 1 d . . . . .
P1 P 0.25507(6) 0.09430(5) 0.63033(3) 0.02462(16) Uani 1 1 d . . . . .
O1 O 0.26149(16) 0.19692(12) 0.63837(10) 0.0306(5) Uani 1 1 d . . . . .
N1 N 0.24534(18) 0.42143(14) 0.69994(10) 0.0245(5) Uani 1 1 d . . . . .
N2 N 0.29033(18) 0.40465(14) 0.76574(10) 0.0228(5) Uani 1 1 d . . . . .
N3 N 0.44748(18) 0.31685(14) 0.69544(11) 0.0238(5) Uani 1 1 d . . . . .
N4 N 0.31097(19) 0.39868(15) 0.55168(10) 0.0259(5) Uani 1 1 d . . . . .
N5 N 0.24622(18) 0.37722(15) 0.48919(10) 0.0242(5) Uani 1 1 d . . . . .
N6 N 0.09748(18) 0.32453(15) 0.57343(11) 0.0257(5) Uani 1 1 d . . . . .
C1 C 0.1966(2) 0.50447(18) 0.69662(14) 0.0285(6) Uani 1 1 d . . . . .
C2 C 0.2090(2) 0.53956(19) 0.76001(14) 0.0317(7) Uani 1 1 d . . . . .
H2 H 0.181350 0.597038 0.771198 0.038 Uiso 1 1 calc R U . . .
C3 C 0.2690(2) 0.47494(19) 0.80348(13) 0.0274(6) Uani 1 1 d . . . . .
C4 C 0.1405(3) 0.5475(2) 0.63150(15) 0.0453(8) Uani 1 1 d . . . . .
H4A H 0.189672 0.538604 0.600712 0.068 Uiso 1 1 calc R U . . .
H4B H 0.129985 0.613312 0.637743 0.068 Uiso 1 1 calc R U . . .
H4C H 0.064913 0.518795 0.613298 0.068 Uiso 1 1 calc R U . . .
C5 C 0.3037(3) 0.4738(2) 0.87749(14) 0.0400(8) Uani 1 1 d . . . . .
H5A H 0.258333 0.427380 0.893923 0.060 Uiso 1 1 calc R U . . .
H5B H 0.289359 0.534280 0.894419 0.060 Uiso 1 1 calc R U . . .
H5C H 0.386265 0.459004 0.892681 0.060 Uiso 1 1 calc R U . . .
C6 C 0.3507(2) 0.31860(18) 0.78564(13) 0.0244(6) Uani 1 1 d . . . . .
H6A H 0.298456 0.266896 0.767630 0.029 Uiso 1 1 calc R U . . .
H6B H 0.370822 0.313993 0.834582 0.029 Uiso 1 1 calc R U . . .
C7 C 0.4600(2) 0.31044(16) 0.76165(13) 0.0222(6) Uani 1 1 d . . . . .
C8 C 0.5664(2) 0.29430(19) 0.80530(14) 0.0311(6) Uani 1 1 d . . . . .
H8 H 0.572949 0.289631 0.851565 0.037 Uiso 1 1 calc R U . . .
C9 C 0.6625(3) 0.2851(2) 0.78055(16) 0.0393(8) Uani 1 1 d . . . . .
H9 H 0.736455 0.274895 0.809735 0.047 Uiso 1 1 calc R U . . .
C10 C 0.6509(3) 0.2909(2) 0.71340(16) 0.0403(8) Uani 1 1 d . . . . .
H10 H 0.716309 0.284008 0.695484 0.048 Uiso 1 1 calc R U . . .
C11 C 0.5422(2) 0.30681(19) 0.67239(15) 0.0325(7) Uani 1 1 d . . . . .
H11 H 0.534220 0.310812 0.625961 0.039 Uiso 1 1 calc R U . . .
C12 C 0.3615(2) 0.47897(19) 0.54570(14) 0.0289(6) Uani 1 1 d . . . . .
C13 C 0.3309(2) 0.5078(2) 0.47999(14) 0.0340(7) Uani 1 1 d . . . . .
H13 H 0.355546 0.562320 0.462538 0.041 Uiso 1 1 calc R U . . .
C14 C 0.2579(2) 0.4415(2) 0.44523(13) 0.0295(6) Uani 1 1 d . . . . .
C15 C 0.4381(3) 0.5265(2) 0.60387(15) 0.0407(8) Uani 1 1 d . . . . .
H15A H 0.397960 0.531785 0.639403 0.061 Uiso 1 1 calc R U . . .
H15B H 0.457221 0.587964 0.590624 0.061 Uiso 1 1 calc R U . . .
H15C H 0.509481 0.491068 0.619738 0.061 Uiso 1 1 calc R U . . .
C16 C 0.2021(3) 0.4336(2) 0.37279(14) 0.0463(9) Uani 1 1 d . . . . .
H16A H 0.239304 0.384107 0.353776 0.069 Uiso 1 1 calc R U . . .
H16B H 0.210916 0.491603 0.350773 0.069 Uiso 1 1 calc R U . . .
H16C H 0.119652 0.419771 0.366315 0.069 Uiso 1 1 calc R U . . .
C17 C 0.1779(2) 0.29310(18) 0.47955(13) 0.0262(6) Uani 1 1 d . . . . .
H17A H 0.227860 0.241245 0.499917 0.031 Uiso 1 1 calc R U . . .
H17B H 0.150385 0.280641 0.431477 0.031 Uiso 1 1 calc R U . . .
C18 C 0.0749(2) 0.29819(17) 0.50929(13) 0.0241(6) Uani 1 1 d . . . . .
C19 C -0.0355(2) 0.27416(19) 0.47388(14) 0.0303(6) Uani 1 1 d . . . . .
H19 H -0.048974 0.254793 0.429067 0.036 Uiso 1 1 calc R U . . .
C20 C -0.1260(2) 0.2786(2) 0.50428(15) 0.0351(7) Uani 1 1 d . . . . .
H20 H -0.202493 0.262996 0.480654 0.042 Uiso 1 1 calc R U . . .
C21 C -0.1030(3) 0.3061(2) 0.56961(15) 0.0370(7) Uani 1 1 d . . . . .
H21 H -0.163432 0.309547 0.591785 0.044 Uiso 1 1 calc R U . . .
C22 C 0.0093(2) 0.3287(2) 0.60238(14) 0.0327(7) Uani 1 1 d . . . . .
H22 H 0.024500 0.347991 0.647277 0.039 Uiso 1 1 calc R U . . .
C23 C 0.3967(2) 0.0433(2) 0.65194(14) 0.0338(7) Uani 1 1 d . . . . .
H23A H 0.389894 -0.022656 0.640320 0.041 Uiso 1 1 calc R U . . .
H23B H 0.445112 0.072571 0.625368 0.041 Uiso 1 1 calc R U . . .
C24 C 0.4570(3) 0.0530(2) 0.72510(15) 0.0429(8) Uani 1 1 d . . . . .
H24A H 0.537233 0.031836 0.732825 0.064 Uiso 1 1 calc R U . . .
H24B H 0.416344 0.015951 0.751408 0.064 Uiso 1 1 calc R U . . .
H24C H 0.456239 0.117599 0.738191 0.064 Uiso 1 1 calc R U . . .
C25 C 0.1899(3) 0.06142(19) 0.54663(14) 0.0352(7) Uani 1 1 d . . . . .
H25A H 0.116546 0.095878 0.531120 0.042 Uiso 1 1 calc R U . . .
H25B H 0.241893 0.080164 0.518648 0.042 Uiso 1 1 calc R U . . .
C26 C 0.1637(3) -0.0415(2) 0.53576(17) 0.0476(9) Uani 1 1 d . . . . .
H26A H 0.130114 -0.053140 0.488543 0.071 Uiso 1 1 calc R U . . .
H26B H 0.108712 -0.060450 0.561197 0.071 Uiso 1 1 calc R U . . .
H26C H 0.235592 -0.076645 0.550611 0.071 Uiso 1 1 calc R U . . .
C27 C 0.1723(2) 0.0453(2) 0.68252(15) 0.0369(7) Uani 1 1 d . . . . .
H27A H 0.170772 -0.022247 0.677072 0.044 Uiso 1 1 calc R U . . .
H27B H 0.211122 0.059024 0.729308 0.044 Uiso 1 1 calc R U . . .
C28 C 0.0488(3) 0.0805(3) 0.6677(2) 0.0596(10) Uani 1 1 d . . . . .
H28A H 0.009139 0.066025 0.621734 0.089 Uiso 1 1 calc R U . . .
H28B H 0.049429 0.147119 0.674226 0.089 Uiso 1 1 calc R U . . .
H28C H 0.008043 0.051064 0.697663 0.089 Uiso 1 1 calc R U . . .
Cl1 Cl 0.51322(18) 0.21324(13) 0.49102(9) 0.0311(4) Uani 0.909(11) 1 d D U P A 1
O2 O 0.6019(3) 0.2713(4) 0.5290(2) 0.0555(12) Uani 0.909(11) 1 d D U P A 1
O3 O 0.4441(4) 0.1786(4) 0.5324(2) 0.0519(12) Uani 0.909(11) 1 d D U P A 1
O4 O 0.5640(5) 0.1406(3) 0.4623(3) 0.0614(11) Uani 0.909(11) 1 d D U P A 1
O5 O 0.4402(4) 0.2662(2) 0.43829(15) 0.0513(10) Uani 0.909(11) 1 d D U P A 1
Cl1' Cl 0.531(2) 0.2007(16) 0.4934(11) 0.045(3) Uani 0.091(11) 1 d D U P A 2
O2' O 0.625(2) 0.224(3) 0.5485(13) 0.038(5) Uani 0.091(11) 1 d D U P A 2
O3' O 0.433(3) 0.175(4) 0.517(2) 0.038(6) Uani 0.091(11) 1 d D U P A 2
O4' O 0.564(4) 0.129(2) 0.455(2) 0.045(6) Uani 0.091(11) 1 d D U P A 2
O5' O 0.499(4) 0.2805(19) 0.4518(16) 0.053(5) Uani 0.091(11) 1 d D U P A 2
Cl2 Cl 0.00125(15) 0.30932(13) 0.79375(10) 0.0305(4) Uani 0.854(6) 1 d D U P B 1
O6 O 0.0351(4) 0.3600(2) 0.85476(15) 0.0727(12) Uani 0.854(6) 1 d D U P B 1
O7 O -0.0644(3) 0.2318(2) 0.80462(19) 0.0509(9) Uani 0.854(6) 1 d D U P B 1
O8 O 0.1013(3) 0.2787(2) 0.7747(3) 0.0722(12) Uani 0.854(6) 1 d D U P B 1
O9 O -0.0650(3) 0.3666(2) 0.74289(14) 0.0505(9) Uani 0.854(6) 1 d D U P B 1
Cl2' Cl 0.0027(11) 0.3049(9) 0.7933(6) 0.052(3) Uani 0.146(6) 1 d D U P B 2
O6' O -0.0395(18) 0.3363(12) 0.8487(8) 0.051(4) Uani 0.146(6) 1 d D U P B 2
O7' O -0.0749(14) 0.2357(11) 0.7611(12) 0.062(4) Uani 0.146(6) 1 d D U P B 2
O8' O 0.1175(11) 0.2739(12) 0.8156(10) 0.054(4) Uani 0.146(6) 1 d D U P B 2
O9' O -0.0017(16) 0.3825(10) 0.7504(8) 0.043(4) Uani 0.146(6) 1 d D U P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Cl Cl 0.1484 0.1585 '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'
P P 0.1023 0.0942 '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'
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
O1 Zn1 N1 122.70(8) . . ?
O1 Zn1 N4 124.97(8) . . ?
N1 Zn1 N4 112.15(9) . . ?
O1 Zn1 N3 86.39(8) . . ?
N1 Zn1 N3 86.35(8) . . ?
N4 Zn1 N3 101.72(9) . . ?
O1 Zn1 N6 84.10(8) . . ?
N1 Zn1 N6 95.47(8) . . ?
N4 Zn1 N6 87.02(8) . . ?
N3 Zn1 N6 169.70(8) . . ?
O1 P1 C25 111.86(12) . . ?
O1 P1 C27 110.46(13) . . ?
C25 P1 C27 108.29(14) . . ?
O1 P1 C23 111.35(13) . . ?
C25 P1 C23 106.66(14) . . ?
C27 P1 C23 108.05(14) . . ?
P1 O1 Zn1 168.36(13) . . ?
C1 N1 N2 105.7(2) . . ?
C1 N1 Zn1 133.88(18) . . ?
N2 N1 Zn1 119.98(15) . . ?
C3 N2 N1 111.4(2) . . ?
C3 N2 C6 129.7(2) . . ?
N1 N2 C6 119.0(2) . . ?
C11 N3 C7 118.0(2) . . ?
C11 N3 Zn1 122.55(19) . . ?
C7 N3 Zn1 119.30(17) . . ?
C12 N4 N5 105.7(2) . . ?
C12 N4 Zn1 132.62(18) . . ?
N5 N4 Zn1 118.62(16) . . ?
C14 N5 N4 111.0(2) . . ?
C14 N5 C17 130.0(2) . . ?
N4 N5 C17 119.0(2) . . ?
C22 N6 C18 118.3(2) . . ?
C22 N6 Zn1 121.56(18) . . ?
C18 N6 Zn1 119.04(17) . . ?
N1 C1 C2 110.0(2) . . ?
N1 C1 C4 121.2(3) . . ?
C2 C1 C4 128.8(3) . . ?
C3 C2 C1 106.7(2) . . ?
C3 C2 H2 126.6 . . ?
C1 C2 H2 126.6 . . ?
N2 C3 C2 106.1(2) . . ?
N2 C3 C5 123.2(3) . . ?
C2 C3 C5 130.6(3) . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C6 C7 112.3(2) . . ?
N2 C6 H6A 109.1 . . ?
C7 C6 H6A 109.1 . . ?
N2 C6 H6B 109.1 . . ?
C7 C6 H6B 109.1 . . ?
H6A C6 H6B 107.9 . . ?
N3 C7 C8 122.1(2) . . ?
N3 C7 C6 116.5(2) . . ?
C8 C7 C6 121.4(2) . . ?
C9 C8 C7 118.9(3) . . ?
C9 C8 H8 120.6 . . ?
C7 C8 H8 120.6 . . ?
C10 C9 C8 119.6(3) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C9 C10 C11 118.7(3) . . ?
C9 C10 H10 120.7 . . ?
C11 C10 H10 120.7 . . ?
N3 C11 C10 122.7(3) . . ?
N3 C11 H11 118.6 . . ?
C10 C11 H11 118.6 . . ?
N4 C12 C13 110.1(2) . . ?
N4 C12 C15 122.0(2) . . ?
C13 C12 C15 128.0(3) . . ?
C14 C13 C12 106.3(2) . . ?
C14 C13 H13 126.8 . . ?
C12 C13 H13 126.8 . . ?
N5 C14 C13 106.9(2) . . ?
N5 C14 C16 122.7(3) . . ?
C13 C14 C16 130.4(3) . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N5 C17 C18 112.7(2) . . ?
N5 C17 H17A 109.0 . . ?
C18 C17 H17A 109.0 . . ?
N5 C17 H17B 109.0 . . ?
C18 C17 H17B 109.0 . . ?
H17A C17 H17B 107.8 . . ?
N6 C18 C19 121.8(3) . . ?
N6 C18 C17 116.0(2) . . ?
C19 C18 C17 122.2(2) . . ?
C20 C19 C18 119.4(3) . . ?
C20 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
C21 C20 C19 118.7(3) . . ?
C21 C20 H20 120.7 . . ?
C19 C20 H20 120.7 . . ?
C20 C21 C22 119.1(3) . . ?
C20 C21 H21 120.4 . . ?
C22 C21 H21 120.4 . . ?
N6 C22 C21 122.7(3) . . ?
N6 C22 H22 118.7 . . ?
C21 C22 H22 118.7 . . ?
C24 C23 P1 113.1(2) . . ?
C24 C23 H23A 109.0 . . ?
P1 C23 H23A 109.0 . . ?
C24 C23 H23B 109.0 . . ?
P1 C23 H23B 109.0 . . ?
H23A C23 H23B 107.8 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 P1 115.3(2) . . ?
C26 C25 H25A 108.4 . . ?
P1 C25 H25A 108.4 . . ?
C26 C25 H25B 108.4 . . ?
P1 C25 H25B 108.4 . . ?
H25A C25 H25B 107.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 P1 113.4(2) . . ?
C28 C27 H27A 108.9 . . ?
P1 C27 H27A 108.9 . . ?
C28 C27 H27B 108.9 . . ?
P1 C27 H27B 108.9 . . ?
H27A C27 H27B 107.7 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O4 Cl1 O3 111.2(2) . . ?
O4 Cl1 O2 109.8(2) . . ?
O3 Cl1 O2 109.6(2) . . ?
O4 Cl1 O5 108.5(2) . . ?
O3 Cl1 O5 108.6(2) . . ?
O2 Cl1 O5 109.1(2) . . ?
O4' Cl1' O2' 111.1(13) . . ?
O4' Cl1' O3' 111.3(13) . . ?
O2' Cl1' O3' 108.9(13) . . ?
O4' Cl1' O5' 108.9(13) . . ?
O2' Cl1' O5' 109.2(13) . . ?
O3' Cl1' O5' 107.5(13) . . ?
O8 Cl2 O9 108.9(2) . . ?
O8 Cl2 O7 109.2(2) . . ?
O9 Cl2 O7 111.0(2) . . ?
O8 Cl2 O6 109.8(3) . . ?
O9 Cl2 O6 109.8(2) . . ?
O7 Cl2 O6 108.1(2) . . ?
O8' Cl2' O7' 113.2(11) . . ?
O8' Cl2' O9' 109.9(10) . . ?
O7' Cl2' O9' 110.3(11) . . ?
O8' Cl2' O6' 110.1(11) . . ?
O7' Cl2' O6' 106.7(11) . . ?
O9' Cl2' O6' 106.4(10) . . ?
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 O1 1.9895(18) . ?
Zn1 N1 2.040(2) . ?
Zn1 N4 2.042(2) . ?
Zn1 N3 2.157(2) . ?
Zn1 N6 2.174(2) . ?
P1 O1 1.5044(19) . ?
P1 C25 1.789(3) . ?
P1 C27 1.790(3) . ?
P1 C23 1.797(3) . ?
N1 C1 1.336(3) . ?
N1 N2 1.364(3) . ?
N2 C3 1.353(3) . ?
N2 C6 1.454(3) . ?
N3 C11 1.341(3) . ?
N3 C7 1.353(3) . ?
N4 C12 1.336(3) . ?
N4 N5 1.374(3) . ?
N5 C14 1.342(3) . ?
N5 C17 1.458(3) . ?
N6 C22 1.338(3) . ?
N6 C18 1.352(3) . ?
C1 C2 1.389(4) . ?
C1 C4 1.493(4) . ?
C2 C3 1.377(4) . ?
C2 H2 0.9500 . ?
C3 C5 1.494(4) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.512(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.385(4) . ?
C8 C9 1.375(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.374(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.384(4) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C13 1.391(4) . ?
C12 C15 1.494(4) . ?
C13 C14 1.379(4) . ?
C13 H13 0.9500 . ?
C14 C16 1.494(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.509(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.384(4) . ?
C19 C20 1.383(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.379(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.383(4) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.521(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.537(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.517(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
Cl1 O4 1.424(3) . ?
Cl1 O3 1.427(3) . ?
Cl1 O2 1.430(3) . ?
Cl1 O5 1.444(3) . ?
Cl1' O4' 1.421(9) . ?
Cl1' O2' 1.428(9) . ?
Cl1' O3' 1.430(9) . ?
Cl1' O5' 1.444(9) . ?
Cl2 O8 1.420(3) . ?
Cl2 O9 1.423(3) . ?
Cl2 O7 1.424(3) . ?
Cl2 O6 1.438(3) . ?
Cl2' O8' 1.407(9) . ?
Cl2' O7' 1.419(9) . ?
Cl2' O9' 1.434(9) . ?
Cl2' O6' 1.443(9) . ?
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
C25 P1 O1 Zn1 -36.7(7) . . . . ?
C27 P1 O1 Zn1 -157.4(6) . . . . ?
C23 P1 O1 Zn1 82.5(6) . . . . ?
C1 N1 N2 C3 1.0(3) . . . . ?
Zn1 N1 N2 C3 174.66(16) . . . . ?
C1 N1 N2 C6 -179.5(2) . . . . ?
Zn1 N1 N2 C6 -5.8(3) . . . . ?
C12 N4 N5 C14 1.2(3) . . . . ?
Zn1 N4 N5 C14 163.89(17) . . . . ?
C12 N4 N5 C17 -178.7(2) . . . . ?
Zn1 N4 N5 C17 -16.1(3) . . . . ?
N2 N1 C1 C2 -1.0(3) . . . . ?
Zn1 N1 C1 C2 -173.38(19) . . . . ?
N2 N1 C1 C4 178.4(3) . . . . ?
Zn1 N1 C1 C4 6.0(4) . . . . ?
N1 C1 C2 C3 0.6(3) . . . . ?
C4 C1 C2 C3 -178.7(3) . . . . ?
N1 N2 C3 C2 -0.6(3) . . . . ?
C6 N2 C3 C2 179.9(2) . . . . ?
N1 N2 C3 C5 177.3(2) . . . . ?
C6 N2 C3 C5 -2.1(4) . . . . ?
C1 C2 C3 N2 0.0(3) . . . . ?
C1 C2 C3 C5 -177.7(3) . . . . ?
C3 N2 C6 C7 -115.9(3) . . . . ?
N1 N2 C6 C7 64.6(3) . . . . ?
C11 N3 C7 C8 0.2(4) . . . . ?
Zn1 N3 C7 C8 175.57(19) . . . . ?
C11 N3 C7 C6 -177.8(2) . . . . ?
Zn1 N3 C7 C6 -2.4(3) . . . . ?
N2 C6 C7 N3 -57.8(3) . . . . ?
N2 C6 C7 C8 124.2(3) . . . . ?
N3 C7 C8 C9 0.5(4) . . . . ?
C6 C7 C8 C9 178.3(3) . . . . ?
C7 C8 C9 C10 -0.9(4) . . . . ?
C8 C9 C10 C11 0.7(5) . . . . ?
C7 N3 C11 C10 -0.4(4) . . . . ?
Zn1 N3 C11 C10 -175.6(2) . . . . ?
C9 C10 C11 N3 0.0(5) . . . . ?
N5 N4 C12 C13 -1.0(3) . . . . ?
Zn1 N4 C12 C13 -160.2(2) . . . . ?
N5 N4 C12 C15 178.8(2) . . . . ?
Zn1 N4 C12 C15 19.6(4) . . . . ?
N4 C12 C13 C14 0.5(3) . . . . ?
C15 C12 C13 C14 -179.3(3) . . . . ?
N4 N5 C14 C13 -0.9(3) . . . . ?
C17 N5 C14 C13 179.0(2) . . . . ?
N4 N5 C14 C16 176.7(3) . . . . ?
C17 N5 C14 C16 -3.4(4) . . . . ?
C12 C13 C14 N5 0.3(3) . . . . ?
C12 C13 C14 C16 -177.1(3) . . . . ?
C14 N5 C17 C18 -109.1(3) . . . . ?
N4 N5 C17 C18 70.8(3) . . . . ?
C22 N6 C18 C19 -1.2(4) . . . . ?
Zn1 N6 C18 C19 166.8(2) . . . . ?
C22 N6 C18 C17 -179.0(2) . . . . ?
Zn1 N6 C18 C17 -10.9(3) . . . . ?
N5 C17 C18 N6 -52.0(3) . . . . ?
N5 C17 C18 C19 130.3(3) . . . . ?
N6 C18 C19 C20 1.2(4) . . . . ?
C17 C18 C19 C20 178.8(2) . . . . ?
C18 C19 C20 C21 -0.7(4) . . . . ?
C19 C20 C21 C22 0.3(4) . . . . ?
C18 N6 C22 C21 0.8(4) . . . . ?
Zn1 N6 C22 C21 -166.9(2) . . . . ?
C20 C21 C22 N6 -0.4(5) . . . . ?
O1 P1 C23 C24 66.3(2) . . . . ?
C25 P1 C23 C24 -171.5(2) . . . . ?
C27 P1 C23 C24 -55.2(3) . . . . ?
O1 P1 C25 C26 -171.5(2) . . . . ?
C27 P1 C25 C26 -49.6(3) . . . . ?
C23 P1 C25 C26 66.5(3) . . . . ?
O1 P1 C27 C28 59.8(3) . . . . ?
C25 P1 C27 C28 -63.0(3) . . . . ?
C23 P1 C27 C28 -178.1(2) . . . . ?
