#------------------------------------------------------------------------------
#$Date: 2024-09-24 11:55:37 +0300 (Tue, 24 Sep 2024) $
#$Revision: 294865 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/71/7707145.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_7707145
loop_
_publ_author_name
'Lobana, Tarlok S.'
'Indoria, Shikha'
'Sood, Henna'
'Arora, Daljit S.'
'Kaur, Manpreet'
'Jasinski, Jerry P.'
_publ_section_title
;
 Synthesis of (3-nitro-2-oxo-benzaldehyde thiosemicarbazonato)-zinc(II)
 complexes: the position of nitro group in phenyl ring alters
 antimicrobial activity against K. pneumoniae 1, S.
 typhimurium 2, MRSA and C. albicans.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6823
_journal_page_last               6833
_journal_paper_doi               10.1039/d1dt00657f
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C22 H18 N6 O3 S Zn, 1.5(H2 O)'
_chemical_formula_sum            'C22 H21 N6 O4.5 S Zn'
_chemical_formula_weight         538.87
_chemical_name_systematic        JPL-176
_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
_atom_sites_solution_primary     direct
_audit_creation_date             2016-06-11
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2021-03-24 deposited with the CCDC.	2021-04-15 downloaded from the CCDC.
;
_cell_angle_alpha                109.265(6)
_cell_angle_beta                 94.725(5)
_cell_angle_gamma                113.463(7)
_cell_formula_units_Z            4
_cell_length_a                   12.1163(8)
_cell_length_b                   13.7570(10)
_cell_length_c                   17.8138(9)
_cell_measurement_reflns_used    8041
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      31.5420
_cell_measurement_theta_min      3.4230
_cell_volume                     2491.7(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0416
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.890
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -30.00    2.00   1.0000   15.0750
omega____ theta____ kappa____ phi______ frames
    -      -23.9612  -19.0000   30.0000 32

#__ type_ start__ end____ width___ exp.time_
  2 omega  -40.00   10.00   1.0000   15.0750
omega____ theta____ kappa____ phi______ frames
    -       25.9925  -77.0000    0.0000 50

#__ type_ start__ end____ width___ exp.time_
  3 omega  -43.00   -5.00   1.0000   15.0750
omega____ theta____ kappa____ phi______ frames
    -       25.9925  -19.0000  -60.0000 38

#__ type_ start__ end____ width___ exp.time_
  4 omega    6.00   35.00   1.0000   15.0750
omega____ theta____ kappa____ phi______ frames
    -       25.9925  -57.0000 -150.0000 29

#__ type_ start__ end____ width___ exp.time_
  5 omega    1.00   71.00   1.0000   15.0750
omega____ theta____ kappa____ phi______ frames
    -       25.9925   77.0000  -60.0000 70

#__ type_ start__ end____ width___ exp.time_
  6 omega    4.00   81.00   1.0000   15.0750
omega____ theta____ kappa____ phi______ frames
    -       25.9925   77.0000   30.0000 77

#__ type_ start__ end____ width___ exp.time_
  7 omega   -1.00   92.00   1.0000   15.0750
omega____ theta____ kappa____ phi______ frames
    -       25.9925   77.0000 -150.0000 93

#__ type_ start__ end____ width___ exp.time_
  8 omega  -24.00   65.00   1.0000   15.0750
omega____ theta____ kappa____ phi______ frames
    -       25.9925  -99.0000  120.0000 89

#__ type_ start__ end____ width___ exp.time_
  9 omega  -93.00  -37.00   1.0000   15.0750
omega____ theta____ kappa____ phi______ frames
    -      -23.9612  -19.0000   30.0000 56

#__ type_ start__ end____ width___ exp.time_
 10 omega  -89.00  -64.00   1.0000   15.0750
omega____ theta____ kappa____ phi______ frames
    -      -23.9612  -21.0000  -53.0000 25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0657882000
_diffrn_orient_matrix_UB_12      -0.0253338000
_diffrn_orient_matrix_UB_13      -0.0105153000
_diffrn_orient_matrix_UB_21      -0.0028598000
_diffrn_orient_matrix_UB_22      -0.0546561000
_diffrn_orient_matrix_UB_23      -0.0060520000
_diffrn_orient_matrix_UB_31      -0.0000456000
_diffrn_orient_matrix_UB_32      0.0110181000
_diffrn_orient_matrix_UB_33      0.0418034000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_av_unetI/netI     0.0802
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.890
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            34122
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.890
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         32.750
_diffrn_reflns_theta_min         3.029
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.111
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69909
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_description       block
_exptl_crystal_F_000             1108
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.971
_refine_diff_density_min         -0.806
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     633
_refine_ls_number_reflns         16383
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.1163
_refine_ls_R_factor_gt           0.0665
_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)+(0.0868P)²+0.5585P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1697
_refine_ls_wR_factor_ref         0.1905
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9944
_reflns_number_total             16383
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00657f2.cif
_cod_data_source_block           jpl-176
_cod_depositor_comments
;
Adding full bibliography for 7707144--7707147.cif.

2024-09-23
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C44 H42 N12 O9 S2 Zn2'
_cod_original_formula_weight         1077.75
_cod_original_formula_moiety         '2(C22 H18 N6 O3 S Zn), 3(H2 O)'
_cod_original_formula_units_Z            2
_cod_original_cell_volume        2491.7(3)
_cod_database_code               7707145
_chemical_oxdiff_formula         'C22 H24 N6 S O3 Zn'
_chemical_oxdiff_usercomment     'Lobana's JPL-176'
_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.
;
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Free rotating group:
 O1SA(H1SA,H1SB), O1SB(H1SC,H1SD), O1SC(H1SE,H1SF)
2.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C9A(H9AA,H9AB)
2.c Aromatic/amide H refined with riding coordinates:
 N3(H3), C1(H1), C3(H3A), C4(H4), C5(H5), C13(H13), C14(H14), C15(H15),
 C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), N3A(H3AA), C1A(H1A),
 C3A(H3AB), C4A(H4A), C5A(H5A), C13A(H13A), C14A(H14A), C15A(H15A), C17A(H17A),
 C18A(H18A), C20A(H20A), C21A(H21A), C22A(H22A)
2.d Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C10A(H10D,H10E,H10F)
;
_shelx_shelxl_version_number     2014/7
_olex2_exptl_crystal_mounting_method 'Nylon Loop'
_olex2_submission_original_sample_id JPL-176
_olex2_submission_special_instructions 'No special instructions were received'
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 1.02627(4) 0.83063(3) 0.65969(2) 0.02345(10) Uani 1 1 d . . . . .
S1 S 1.13890(7) 0.90498(8) 0.57333(5) 0.02646(17) Uani 1 1 d . . . . .
O1 O 0.9727(2) 0.8721(2) 0.76188(15) 0.0334(6) Uani 1 1 d . . . . .
O2 O 1.0306(3) 0.9259(3) 0.92593(17) 0.0458(7) Uani 1 1 d . . . . .
O3 O 0.8546(3) 0.8268(3) 0.94606(18) 0.0477(8) Uani 1 1 d . . . . .
N1 N 0.8995(2) 0.8699(2) 0.60536(16) 0.0223(5) Uani 1 1 d . . . . .
N2 N 0.8956(3) 0.8575(2) 0.52413(16) 0.0236(5) Uani 1 1 d . . . . .
N3 N 1.0075(3) 0.8491(2) 0.42678(16) 0.0249(6) Uani 1 1 d . . . . .
H3 H 1.0805 0.8643 0.4156 0.030 Uiso 1 1 calc R . . . .
N4 N 1.1550(3) 0.7913(2) 0.71751(16) 0.0236(5) Uani 1 1 d . . . . .
N5 N 0.9381(3) 0.6498(3) 0.60214(18) 0.0290(6) Uani 1 1 d . . . . .
N6 N 0.9181(3) 0.8874(3) 0.91247(19) 0.0351(7) Uani 1 1 d . . . . .
C1 C 0.8234(3) 0.9035(3) 0.6391(2) 0.0260(7) Uani 1 1 d . . . . .
H1 H 0.7720 0.9201 0.6073 0.031 Uiso 1 1 calc R . . . .
C2 C 0.8106(3) 0.9178(3) 0.7216(2) 0.0253(6) Uani 1 1 d . . . . .
C3 C 0.7198(3) 0.9503(3) 0.7466(2) 0.0326(8) Uani 1 1 d . . . . .
H3A H 0.6737 0.9647 0.7095 0.039 Uiso 1 1 calc R . . . .
C4 C 0.6932(4) 0.9626(4) 0.8217(3) 0.0402(9) Uani 1 1 d . . . . .
H4 H 0.6308 0.9854 0.8362 0.048 Uiso 1 1 calc R . . . .
C5 C 0.7600(4) 0.9407(4) 0.8761(2) 0.0386(9) Uani 1 1 d . . . . .
H5 H 0.7419 0.9457 0.9277 0.046 Uiso 1 1 calc R . . . .
C6 C 0.8535(3) 0.9117(3) 0.8540(2) 0.0286(7) Uani 1 1 d . . . . .
C7 C 0.8854(3) 0.9002(3) 0.7779(2) 0.0252(6) Uani 1 1 d . . . . .
C8 C 1.0014(3) 0.8675(3) 0.50511(19) 0.0226(6) Uani 1 1 d . . . . .
C9 C 0.9018(3) 0.8061(3) 0.3599(2) 0.0293(7) Uani 1 1 d . . . . .
H9A H 0.8742 0.8664 0.3660 0.035 Uiso 1 1 calc R . . . .
H9B H 0.8323 0.7382 0.3617 0.035 Uiso 1 1 calc R . . . .
C10 C 0.9349(4) 0.7723(4) 0.2784(2) 0.0364(8) Uani 1 1 d . . . . .
H10A H 0.8612 0.7399 0.2338 0.055 Uiso 1 1 calc GR . . . .
H10B H 0.9648 0.7145 0.2732 0.055 Uiso 1 1 calc GR . . . .
H10C H 1.0001 0.8407 0.2753 0.055 Uiso 1 1 calc GR . . . .
C11 C 1.0065(3) 0.6012(3) 0.6256(2) 0.0281(7) Uani 1 1 d . . . . .
C12 C 1.1214(3) 0.6761(3) 0.6856(2) 0.0244(6) Uani 1 1 d . . . . .
C13 C 0.8301(3) 0.5810(4) 0.5485(3) 0.0378(8) Uani 1 1 d . . . . .
H13 H 0.7822 0.6143 0.5321 0.045 Uiso 1 1 calc R . . . .
C14 C 0.7825(4) 0.4597(4) 0.5144(3) 0.0501(11) Uani 1 1 d . . . . .
H14 H 0.7043 0.4128 0.4756 0.060 Uiso 1 1 calc R . . . .
C15 C 0.8488(4) 0.4111(4) 0.5372(3) 0.0498(11) Uani 1 1 d . . . . .
H15 H 0.8170 0.3295 0.5150 0.060 Uiso 1 1 calc R . . . .
C16 C 0.9652(4) 0.4811(3) 0.5938(3) 0.0371(8) Uani 1 1 d . . . . .
C17 C 1.0405(4) 0.4357(4) 0.6210(3) 0.0467(10) Uani 1 1 d . . . . .
H17 H 1.0127 0.3546 0.5996 0.056 Uiso 1 1 calc R . . . .
C18 C 1.1514(4) 0.5068(4) 0.6768(3) 0.0463(10) Uani 1 1 d . . . . .
H18 H 1.2012 0.4749 0.6927 0.056 Uiso 1 1 calc R . . . .
C19 C 1.1947(4) 0.6303(4) 0.7124(2) 0.0340(8) Uani 1 1 d . . . . .
C20 C 1.3039(4) 0.7078(4) 0.7739(3) 0.0410(9) Uani 1 1 d . . . . .
H20 H 1.3560 0.6803 0.7934 0.049 Uiso 1 1 calc R . . . .
C21 C 1.3358(4) 0.8223(4) 0.8060(2) 0.0365(8) Uani 1 1 d . . . . .
H21 H 1.4095 0.8753 0.8481 0.044 Uiso 1 1 calc R . . . .
C22 C 1.2580(3) 0.8611(3) 0.7759(2) 0.0279(7) Uani 1 1 d . . . . .
H22 H 1.2806 0.9413 0.7986 0.033 Uiso 1 1 calc R . . . .
Zn1A Zn 0.69900(4) 1.24201(4) 0.77170(2) 0.02622(11) Uani 1 1 d . . . . .
S1A S 0.73569(8) 1.14723(8) 0.64714(5) 0.02922(19) Uani 1 1 d . . . . .
O1A O 0.6064(2) 1.2003(3) 0.85149(16) 0.0353(6) Uani 1 1 d . . . . .
O2A O 0.5276(4) 1.2241(4) 1.0590(2) 0.0813(14) Uani 1 1 d . . . . .
O3A O 0.5920(3) 1.1209(4) 0.9758(2) 0.0586(9) Uani 1 1 d . . . . .
N1A N 0.5303(3) 1.1898(2) 0.69257(17) 0.0250(6) Uani 1 1 d . . . . .
N2A N 0.5283(3) 1.1760(3) 0.61141(17) 0.0257(6) Uani 1 1 d . . . . .
N3A N 0.6289(3) 1.1415(3) 0.50984(17) 0.0261(6) Uani 1 1 d . . . . .
H3AA H 0.6871 1.1239 0.4924 0.031 Uiso 1 1 calc R . . . .
N4A N 0.8749(3) 1.3070(3) 0.85549(18) 0.0330(7) Uani 1 1 d . . . . .
N5A N 0.7835(3) 1.4175(3) 0.7891(2) 0.0390(8) Uani 1 1 d . . . . .
N6A N 0.5296(3) 1.1712(4) 0.9896(2) 0.0447(9) Uani 1 1 d . . . . .
C1A C 0.4243(3) 1.1665(3) 0.7103(2) 0.0259(7) Uani 1 1 d . . . . .
H1A H 0.3558 1.1481 0.6691 0.031 Uiso 1 1 calc R . . . .
C2A C 0.4029(3) 1.1667(3) 0.7888(2) 0.0267(7) Uani 1 1 d . . . . .
C3A C 0.2826(3) 1.1451(3) 0.7985(2) 0.0323(8) Uani 1 1 d . . . . .
H3AB H 0.2237 1.1348 0.7543 0.039 Uiso 1 1 calc R . . . .
C4A C 0.2451(4) 1.1380(4) 0.8678(2) 0.0362(8) Uani 1 1 d . . . . .
H4A H 0.1629 1.1243 0.8718 0.043 Uiso 1 1 calc R . . . .
C5A C 0.3298(4) 1.1514(4) 0.9316(2) 0.0377(9) Uani 1 1 d . . . . .
H5A H 0.3082 1.1505 0.9815 0.045 Uiso 1 1 calc R . . . .
C6A C 0.4481(3) 1.1661(3) 0.9219(2) 0.0315(7) Uani 1 1 d . . . . .
C7A C 0.4935(3) 1.1784(3) 0.8526(2) 0.0279(7) Uani 1 1 d . . . . .
C8A C 0.6214(3) 1.1568(3) 0.58747(19) 0.0233(6) Uani 1 1 d . . . . .
C9A C 0.5455(3) 1.1526(3) 0.4532(2) 0.0278(7) Uani 1 1 d . . . . .
H9AA H 0.5471 1.2292 0.4780 0.033 Uiso 1 1 calc R . . . .
H9AB H 0.4596 1.0926 0.4423 0.033 Uiso 1 1 calc R . . . .
C10A C 0.5854(3) 1.1393(3) 0.3734(2) 0.0331(8) Uani 1 1 d . . . . .
H10D H 0.6752 1.1869 0.3853 0.050 Uiso 1 1 calc GR . . . .
H10E H 0.5420 1.1643 0.3406 0.050 Uiso 1 1 calc GR . . . .
H10F H 0.5648 1.0582 0.3426 0.050 Uiso 1 1 calc GR . . . .
C11A C 0.9506(3) 1.4191(4) 0.8702(2) 0.0394(9) Uani 1 1 d . . . . .
C12A C 0.9018(4) 1.4775(3) 0.8342(2) 0.0409(10) Uani 1 1 d . . . . .
C13A C 0.9183(4) 1.2548(4) 0.8904(2) 0.0447(10) Uani 1 1 d . . . . .
H13A H 0.8651 1.1771 0.8812 0.054 Uiso 1 1 calc R . . . .
C14A C 1.0393(5) 1.3072(6) 0.9408(3) 0.0629(16) Uani 1 1 d . . . . .
H14A H 1.0670 1.2658 0.9645 0.075 Uiso 1 1 calc R . . . .
C15A C 1.1151(5) 1.4185(6) 0.9545(3) 0.0673(17) Uani 1 1 d . . . . .
H15A H 1.1972 1.4553 0.9880 0.081 Uiso 1 1 calc R . . . .
C16A C 1.0741(4) 1.4797(5) 0.9201(3) 0.0571(14) Uani 1 1 d . . . . .
C17A C 1.1460(5) 1.5954(6) 0.9311(4) 0.077(2) Uani 1 1 d . . . . .
H17A H 1.2287 1.6360 0.9642 0.093 Uiso 1 1 calc R . . . .
C18A C 1.1023(6) 1.6499(5) 0.8970(4) 0.086(2) Uani 1 1 d . . . . .
H18A H 1.1535 1.7281 0.9064 0.104 Uiso 1 1 calc R . . . .
C19A C 0.9790(5) 1.5915(4) 0.8464(3) 0.0597(15) Uani 1 1 d . . . . .
C20A C 0.9236(7) 1.6427(5) 0.8067(4) 0.075(2) Uani 1 1 d . . . . .
H20A H 0.9709 1.7195 0.8117 0.090 Uiso 1 1 calc R . . . .
C21A C 0.8063(8) 1.5824(5) 0.7632(4) 0.075(2) Uani 1 1 d . . . . .
H21A H 0.7700 1.6170 0.7377 0.090 Uiso 1 1 calc R . . . .
C22A C 0.7356(5) 1.4689(4) 0.7546(3) 0.0521(12) Uani 1 1 d . . . . .
H22A H 0.6516 1.4276 0.7236 0.063 Uiso 1 1 calc R . . . .
O1SA O 0.6355(3) 0.7385(3) 0.4394(2) 0.0422(7) Uani 1 1 d . . . . .
H1SA H 0.5853 0.7135 0.4669 0.063 Uiso 1 1 d G . . . .
H1SB H 0.6391 0.6821 0.4031 0.063 Uiso 1 1 d G . . . .
O1SB O 0.4525(6) 0.3823(6) 0.4605(4) 0.1131(18) Uani 1 1 d . . . . .
H1SC H 0.4704 0.4209 0.4308 0.170 Uiso 1 1 d G . . . .
H1SD H 0.3754 0.3567 0.4587 0.170 Uiso 1 1 d G . . . .
O1SC O 0.5658(10) 0.6617(5) 0.6993(5) 0.168(3) Uani 1 1 d . . . . .
H1SE H 0.5720 0.6751 0.7500 0.251 Uiso 1 1 d G . . . .
H1SF H 0.5006 0.5994 0.6710 0.251 Uiso 1 1 d G . . . .
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'
S S 0.1246 0.1234 '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 S1 144.31(9) . . ?
O1 Zn1 N1 89.06(10) . . ?
O1 Zn1 N4 89.83(10) . . ?
O1 Zn1 N5 106.90(12) . . ?
N1 Zn1 S1 80.72(8) . . ?
N1 Zn1 N4 178.88(10) . . ?
N1 Zn1 N5 100.92(11) . . ?
N4 Zn1 S1 100.19(7) . . ?
N5 Zn1 S1 108.59(9) . . ?
N5 Zn1 N4 79.42(11) . . ?
C8 S1 Zn1 91.40(11) . . ?
C7 O1 Zn1 130.9(2) . . ?
N2 N1 Zn1 116.56(19) . . ?
C1 N1 Zn1 126.6(2) . . ?
C1 N1 N2 116.8(3) . . ?
C8 N2 N1 112.2(3) . . ?
C8 N3 H3 117.9 . . ?
C8 N3 C9 124.1(3) . . ?
C9 N3 H3 117.9 . . ?
C12 N4 Zn1 111.7(2) . . ?
C22 N4 Zn1 129.6(2) . . ?
C22 N4 C12 118.7(3) . . ?
C11 N5 Zn1 112.7(2) . . ?
C13 N5 Zn1 128.9(3) . . ?
C13 N5 C11 118.4(3) . . ?
O2 N6 O3 122.9(3) . . ?
O2 N6 C6 119.4(3) . . ?
O3 N6 C6 117.6(3) . . ?
N1 C1 H1 117.5 . . ?
N1 C1 C2 125.1(3) . . ?
C2 C1 H1 117.5 . . ?
C3 C2 C1 117.1(3) . . ?
C3 C2 C7 119.2(3) . . ?
C7 C2 C1 123.7(3) . . ?
C2 C3 H3A 118.1 . . ?
C4 C3 C2 123.9(3) . . ?
C4 C3 H3A 118.1 . . ?
C3 C4 H4 120.9 . . ?
C3 C4 C5 118.2(3) . . ?
C5 C4 H4 120.9 . . ?
C4 C5 H5 120.4 . . ?
C6 C5 C4 119.3(3) . . ?
C6 C5 H5 120.4 . . ?
C5 C6 N6 116.7(3) . . ?
C5 C6 C7 124.3(3) . . ?
C7 C6 N6 118.9(3) . . ?
O1 C7 C2 124.5(3) . . ?
O1 C7 C6 120.4(3) . . ?
C6 C7 C2 115.1(3) . . ?
N2 C8 S1 126.0(2) . . ?
N2 C8 N3 118.3(3) . . ?
N3 C8 S1 115.7(2) . . ?
N3 C9 H9A 109.5 . . ?
N3 C9 H9B 109.5 . . ?
N3 C9 C10 110.6(3) . . ?
H9A C9 H9B 108.1 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N5 C11 C12 117.9(3) . . ?
N5 C11 C16 122.1(3) . . ?
C16 C11 C12 120.0(3) . . ?
N4 C12 C11 118.0(3) . . ?
N4 C12 C19 121.8(3) . . ?
C19 C12 C11 120.1(3) . . ?
N5 C13 H13 118.7 . . ?
N5 C13 C14 122.6(4) . . ?
C14 C13 H13 118.7 . . ?
C13 C14 H14 120.3 . . ?
C15 C14 C13 119.5(4) . . ?
C15 C14 H14 120.3 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.0(4) . . ?
C16 C15 H15 120.0 . . ?
C11 C16 C17 119.4(4) . . ?
C15 C16 C11 117.4(4) . . ?
C15 C16 C17 123.1(4) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 C16 120.9(4) . . ?
C18 C17 H17 119.5 . . ?
C17 C18 H18 119.5 . . ?
C17 C18 C19 120.9(4) . . ?
C19 C18 H18 119.5 . . ?
C12 C19 C18 118.6(4) . . ?
C20 C19 C12 117.4(3) . . ?
C20 C19 C18 124.0(3) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.2(3) . . ?
C21 C20 H20 119.9 . . ?
C20 C21 H21 120.6 . . ?
C20 C21 C22 118.8(4) . . ?
C22 C21 H21 120.6 . . ?
N4 C22 C21 123.0(3) . . ?
N4 C22 H22 118.5 . . ?
C21 C22 H22 118.5 . . ?
O1A Zn1A S1A 137.99(9) . . ?
O1A Zn1A N1A 88.70(10) . . ?
O1A Zn1A N4A 91.96(10) . . ?
O1A Zn1A N5A 117.84(12) . . ?
N1A Zn1A S1A 81.02(8) . . ?
N1A Zn1A N4A 176.37(12) . . ?
N1A Zn1A N5A 98.32(13) . . ?
N4A Zn1A S1A 100.79(8) . . ?
N5A Zn1A S1A 103.96(9) . . ?
N5A Zn1A N4A 78.21(14) . . ?
C8A S1A Zn1A 93.55(11) . . ?
C7A O1A Zn1A 129.1(2) . . ?
N2A N1A Zn1A 118.4(2) . . ?
C1A N1A Zn1A 126.8(2) . . ?
C1A N1A N2A 114.8(3) . . ?
C8A N2A N1A 112.3(3) . . ?
C8A N3A H3AA 118.4 . . ?
C8A N3A C9A 123.2(3) . . ?
C9A N3A H3AA 118.4 . . ?
C11A N4A Zn1A 111.9(3) . . ?
C13A N4A Zn1A 130.2(3) . . ?
C13A N4A C11A 117.9(4) . . ?
C12A N5A Zn1A 114.2(3) . . ?
C22A N5A Zn1A 126.6(3) . . ?
C22A N5A C12A 118.9(4) . . ?
O2A N6A C6A 117.3(4) . . ?
O3A N6A O2A 122.6(4) . . ?
O3A N6A C6A 120.1(4) . . ?
N1A C1A H1A 117.9 . . ?
N1A C1A C2A 124.2(3) . . ?
C2A C1A H1A 117.9 . . ?
C3A C2A C1A 116.2(3) . . ?
C3A C2A C7A 120.0(3) . . ?
C7A C2A C1A 123.6(3) . . ?
C2A C3A H3AB 118.0 . . ?
C4A C3A C2A 123.9(3) . . ?
C4A C3A H3AB 118.0 . . ?
C3A C4A H4A 120.9 . . ?
C3A C4A C5A 118.2(3) . . ?
C5A C4A H4A 120.9 . . ?
C4A C5A H5A 120.4 . . ?
C4A C5A C6A 119.2(3) . . ?
C6A C5A H5A 120.4 . . ?
C5A C6A N6A 116.1(3) . . ?
C5A C6A C7A 124.9(3) . . ?
C7A C6A N6A 119.0(3) . . ?
O1A C7A C2A 125.6(3) . . ?
O1A C7A C6A 120.8(3) . . ?
C6A C7A C2A 113.6(3) . . ?
N2A C8A S1A 126.2(2) . . ?
N2A C8A N3A 117.8(3) . . ?
N3A C8A S1A 116.0(2) . . ?
N3A C9A H9AA 109.7 . . ?
N3A C9A H9AB 109.7 . . ?
N3A C9A C10A 109.8(3) . . ?
H9AA C9A H9AB 108.2 . . ?
C10A C9A H9AA 109.7 . . ?
C10A C9A H9AB 109.7 . . ?
C9A C10A H10D 109.5 . . ?
C9A C10A H10E 109.5 . . ?
C9A C10A H10F 109.5 . . ?
H10D C10A H10E 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
N4A C11A C12A 118.0(4) . . ?
N4A C11A C16A 122.6(5) . . ?
C16A C11A C12A 119.4(4) . . ?
N5A C12A C11A 117.4(3) . . ?
N5A C12A C19A 123.6(5) . . ?
C19A C12A C11A 119.0(5) . . ?
N4A C13A H13A 118.1 . . ?
N4A C13A C14A 123.8(5) . . ?
C14A C13A H13A 118.1 . . ?
C13A C14A H14A 120.9 . . ?
C15A C14A C13A 118.2(5) . . ?
C15A C14A H14A 120.9 . . ?
C14A C15A H15A 119.5 . . ?
C14A C15A C16A 120.9(5) . . ?
C16A C15A H15A 119.5 . . ?
C15A C16A C11A 116.6(5) . . ?
C15A C16A C17A 124.9(6) . . ?
C17A C16A C11A 118.6(6) . . ?
C16A C17A H17A 118.8 . . ?
C18A C17A C16A 122.5(6) . . ?
C18A C17A H17A 118.8 . . ?
C17A C18A H18A 119.8 . . ?
C17A C18A C19A 120.4(5) . . ?
C19A C18A H18A 119.8 . . ?
C12A C19A C18A 120.1(6) . . ?
C12A C19A C20A 115.3(5) . . ?
C18A C19A C20A 124.5(5) . . ?
C19A C20A H20A 120.0 . . ?
C21A C20A C19A 120.0(5) . . ?
C21A C20A H20A 120.0 . . ?
C20A C21A H21A 119.6 . . ?
C20A C21A C22A 120.8(6) . . ?
C22A C21A H21A 119.6 . . ?
N5A C22A C21A 121.2(6) . . ?
N5A C22A H22A 119.4 . . ?
C21A C22A H22A 119.4 . . ?
H1SA O1SA H1SB 109.5 . . ?
H1SC O1SB H1SD 109.4 . . ?
H1SE O1SC H1SF 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 S1 2.3553(9) . ?
Zn1 O1 1.966(2) . ?
Zn1 N1 2.086(3) . ?
Zn1 N4 2.136(3) . ?
Zn1 N5 2.098(3) . ?
S1 C8 1.757(3) . ?
O1 C7 1.286(4) . ?
O2 N6 1.217(4) . ?
O3 N6 1.241(4) . ?
N1 N2 1.394(4) . ?
N1 C1 1.292(4) . ?
N2 C8 1.318(4) . ?
N3 H3 0.8800 . ?
N3 C8 1.347(4) . ?
N3 C9 1.446(4) . ?
N4 C12 1.361(4) . ?
N4 C22 1.316(4) . ?
N5 C11 1.371(4) . ?
N5 C13 1.316(5) . ?
N6 C6 1.454(5) . ?
C1 H1 0.9500 . ?
C1 C2 1.446(5) . ?
C2 C3 1.396(5) . ?
C2 C7 1.439(5) . ?
C3 H3A 0.9500 . ?
C3 C4 1.375(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.394(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.388(5) . ?
C6 C7 1.417(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.512(5) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.423(5) . ?
C11 C16 1.406(5) . ?
C12 C19 1.410(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.412(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.346(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.406(6) . ?
C16 C17 1.427(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.357(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.445(6) . ?
C19 C20 1.399(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.357(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.402(5) . ?
C22 H22 0.9500 . ?
Zn1A S1A 2.3530(10) . ?
Zn1A O1A 1.974(2) . ?
Zn1A N1A 2.090(3) . ?
Zn1A N4A 2.156(3) . ?
Zn1A N5A 2.112(3) . ?
S1A C8A 1.749(3) . ?
O1A C7A 1.281(4) . ?
O2A N6A 1.218(5) . ?
O3A N6A 1.203(5) . ?
N1A N2A 1.392(4) . ?
N1A C1A 1.288(4) . ?
N2A C8A 1.329(4) . ?
N3A H3AA 0.8800 . ?
N3A C8A 1.345(4) . ?
N3A C9A 1.456(4) . ?
N4A C11A 1.362(5) . ?
N4A C13A 1.313(5) . ?
N5A C12A 1.346(6) . ?
N5A C22A 1.330(5) . ?
N6A C6A 1.458(5) . ?
C1A H1A 0.9500 . ?
C1A C2A 1.443(4) . ?
C2A C3A 1.405(5) . ?
C2A C7A 1.433(5) . ?
C3A H3AB 0.9500 . ?
C3A C4A 1.371(5) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.378(5) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.399(5) . ?
C6A C7A 1.425(5) . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C9A C10A 1.517(5) . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?
C11A C12A 1.435(6) . ?
C11A C16A 1.422(6) . ?
C12A C19A 1.399(6) . ?
C13A H13A 0.9500 . ?
C13A C14A 1.410(6) . ?
C14A H14A 0.9500 . ?
C14A C15A 1.358(9) . ?
C15A H15A 0.9500 . ?
C15A C16A 1.399(8) . ?
C16A C17A 1.412(9) . ?
C17A H17A 0.9500 . ?
C17A C18A 1.332(10) . ?
C18A H18A 0.9500 . ?
C18A C19A 1.426(9) . ?
C19A C20A 1.440(9) . ?
C20A H20A 0.9500 . ?
C20A C21A 1.328(9) . ?
C21A H21A 0.9500 . ?
C21A C22A 1.397(8) . ?
C22A H22A 0.9500 . ?
O1SA H1SA 0.8498 . ?
O1SA H1SB 0.8497 . ?
O1SB H1SC 0.8508 . ?
O1SB H1SD 0.8506 . ?
O1SC H1SE 0.8495 . ?
O1SC H1SF 0.8501 . ?
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
N3 H3 S1A 0.88 2.61 3.466(3) 164.6 2_776
C15 H15 N3A 0.95 2.65 3.438(5) 141.0 1_545
N3A H3AA S1 0.88 2.60 3.466(3) 169.8 2_776
C1A H1A O1SA 0.95 2.84 3.477(4) 125.2 2_676
C5A H5A O3 0.95 2.51 3.278(5) 138.0 2_677
C9A H9AA O1SA 0.99 2.85 3.483(4) 122.1 2_676
C20A H20A O1 0.95 2.53 3.346(6) 144.6 1_565
C20A H20A O2 0.95 2.65 3.381(6) 133.9 1_565
O1SA H1SA O1SB 0.85 2.09 2.815(6) 143.4 2_666
O1SB H1SC O1SC 0.85 2.13 2.680(11) 121.6 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
Zn1 S1 C8 N2 26.7(3) . . . . ?
Zn1 S1 C8 N3 -154.1(2) . . . . ?
Zn1 O1 C7 C2 -6.0(5) . . . . ?
Zn1 O1 C7 C6 171.5(3) . . . . ?
Zn1 N1 N2 C8 -25.2(3) . . . . ?
Zn1 N1 C1 C2 -1.4(5) . . . . ?
Zn1 N4 C12 C11 -4.3(4) . . . . ?
Zn1 N4 C12 C19 177.9(3) . . . . ?
Zn1 N4 C22 C21 -177.8(2) . . . . ?
Zn1 N5 C11 C12 2.2(4) . . . . ?
Zn1 N5 C11 C16 -179.4(3) . . . . ?
Zn1 N5 C13 C14 179.6(3) . . . . ?
O2 N6 C6 C5 -137.2(4) . . . . ?
O2 N6 C6 C7 45.3(5) . . . . ?
O3 N6 C6 C5 43.4(5) . . . . ?
O3 N6 C6 C7 -134.1(4) . . . . ?
N1 N2 C8 S1 -5.5(4) . . . . ?
N1 N2 C8 N3 175.4(3) . . . . ?
N1 C1 C2 C3 -177.4(3) . . . . ?
N1 C1 C2 C7 2.5(6) . . . . ?
N2 N1 C1 C2 177.9(3) . . . . ?
N4 C12 C19 C18 178.6(3) . . . . ?
N4 C12 C19 C20 0.4(5) . . . . ?
N5 C11 C12 N4 1.5(5) . . . . ?
N5 C11 C12 C19 179.4(3) . . . . ?
N5 C11 C16 C15 -0.9(6) . . . . ?
N5 C11 C16 C17 -179.7(4) . . . . ?
N5 C13 C14 C15 0.3(7) . . . . ?
N6 C6 C7 O1 -2.0(5) . . . . ?
N6 C6 C7 C2 175.7(3) . . . . ?
C1 N1 N2 C8 155.4(3) . . . . ?
C1 C2 C3 C4 177.2(4) . . . . ?
C1 C2 C7 O1 1.3(6) . . . . ?
C1 C2 C7 C6 -176.4(3) . . . . ?
C2 C3 C4 C5 -0.4(7) . . . . ?
C3 C2 C7 O1 -178.9(3) . . . . ?
C3 C2 C7 C6 3.5(5) . . . . ?
C3 C4 C5 C6 2.4(7) . . . . ?
C4 C5 C6 N6 -178.7(4) . . . . ?
C4 C5 C6 C7 -1.3(6) . . . . ?
C5 C6 C7 O1 -179.4(4) . . . . ?
C5 C6 C7 C2 -1.7(6) . . . . ?
C7 C2 C3 C4 -2.6(6) . . . . ?
C8 N3 C9 C10 -168.4(3) . . . . ?
C9 N3 C8 S1 173.3(3) . . . . ?
C9 N3 C8 N2 -7.4(5) . . . . ?
C11 N5 C13 C14 -0.1(6) . . . . ?
C11 C12 C19 C18 0.9(5) . . . . ?
C11 C12 C19 C20 -177.3(3) . . . . ?
C11 C16 C17 C18 -0.1(6) . . . . ?
C12 N4 C22 C21 0.9(5) . . . . ?
C12 C11 C16 C15 177.5(4) . . . . ?
C12 C11 C16 C17 -1.3(6) . . . . ?
C12 C19 C20 C21 0.4(6) . . . . ?
C13 N5 C11 C12 -178.0(3) . . . . ?
C13 N5 C11 C16 0.4(5) . . . . ?
C13 C14 C15 C16 -0.8(7) . . . . ?
C14 C15 C16 C11 1.1(7) . . . . ?
C14 C15 C16 C17 179.9(4) . . . . ?
C15 C16 C17 C18 -178.9(4) . . . . ?
C16 C11 C12 N4 -176.9(3) . . . . ?
C16 C11 C12 C19 0.9(5) . . . . ?
C16 C17 C18 C19 2.0(7) . . . . ?
C17 C18 C19 C12 -2.3(6) . . . . ?
C17 C18 C19 C20 175.8(4) . . . . ?
C18 C19 C20 C21 -177.8(4) . . . . ?
C19 C20 C21 C22 -0.5(6) . . . . ?
C20 C21 C22 N4 -0.2(6) . . . . ?
C22 N4 C12 C11 176.7(3) . . . . ?
C22 N4 C12 C19 -1.1(5) . . . . ?
Zn1A S1A C8A N2A -18.9(3) . . . . ?
Zn1A S1A C8A N3A 162.0(2) . . . . ?
Zn1A O1A C7A C2A 7.6(6) . . . . ?
Zn1A O1A C7A C6A -170.8(3) . . . . ?
Zn1A N1A N2A C8A 23.4(3) . . . . ?
Zn1A N1A C1A C2A -3.6(5) . . . . ?
Zn1A N4A C11A C12A 4.0(4) . . . . ?
Zn1A N4A C11A C16A -176.6(3) . . . . ?
Zn1A N4A C13A C14A 176.2(3) . . . . ?
Zn1A N5A C12A C11A -5.5(4) . . . . ?
Zn1A N5A C12A C19A 173.4(3) . . . . ?
Zn1A N5A C22A C21A -172.3(3) . . . . ?
O2A N6A C6A C5A -39.8(6) . . . . ?
O2A N6A C6A C7A 139.0(4) . . . . ?
O3A N6A C6A C5A 137.6(4) . . . . ?
O3A N6A C6A C7A -43.6(6) . . . . ?
N1A N2A C8A S1A 0.6(4) . . . . ?
N1A N2A C8A N3A 179.7(3) . . . . ?
N1A C1A C2A C3A 176.8(3) . . . . ?
N1A C1A C2A C7A -8.2(6) . . . . ?
N2A N1A C1A C2A 175.3(3) . . . . ?
N4A C11A C12A N5A 0.9(5) . . . . ?
N4A C11A C12A C19A -178.0(3) . . . . ?
N4A C11A C16A C15A -0.5(6) . . . . ?
N4A C11A C16A C17A 179.3(4) . . . . ?
N4A C13A C14A C15A 0.5(7) . . . . ?
N5A C12A C19A C18A 178.3(4) . . . . ?
N5A C12A C19A C20A -0.2(6) . . . . ?
N6A C6A C7A O1A -4.0(6) . . . . ?
N6A C6A C7A C2A 177.3(3) . . . . ?
C1A N1A N2A C8A -155.7(3) . . . . ?
C1A C2A C3A C4A 177.6(4) . . . . ?
C1A C2A C7A O1A 6.6(6) . . . . ?
C1A C2A C7A C6A -174.8(3) . . . . ?
C2A C3A C4A C5A -0.9(6) . . . . ?
C3A C2A C7A O1A -178.6(4) . . . . ?
C3A C2A C7A C6A 0.0(5) . . . . ?
C3A C4A C5A C6A -2.9(6) . . . . ?
C4A C5A C6A N6A -175.7(4) . . . . ?
C4A C5A C6A C7A 5.6(7) . . . . ?
C5A C6A C7A O1A 174.7(4) . . . . ?
C5A C6A C7A C2A -3.9(6) . . . . ?
C7A C2A C3A C4A 2.4(6) . . . . ?
C8A N3A C9A C10A 175.6(3) . . . . ?
C9A N3A C8A S1A -176.6(3) . . . . ?
C9A N3A C8A N2A 4.2(5) . . . . ?
C11A N4A C13A C14A -1.4(6) . . . . ?
C11A C12A C19A C18A -2.8(6) . . . . ?
C11A C12A C19A C20A 178.7(4) . . . . ?
C11A C16A C17A C18A 0.3(8) . . . . ?
C12A N5A C22A C21A 1.2(6) . . . . ?
C12A C11A C16A C15A 178.9(4) . . . . ?
C12A C11A C16A C17A -1.3(6) . . . . ?
C12A C19A C20A C21A 0.9(7) . . . . ?
C13A N4A C11A C12A -178.0(3) . . . . ?
C13A N4A C11A C16A 1.4(5) . . . . ?
C13A C14A C15A C16A 0.4(7) . . . . ?
C14A C15A C16A C11A -0.4(7) . . . . ?
C14A C15A C16A C17A 179.8(5) . . . . ?
C15A C16A C17A C18A -179.8(5) . . . . ?
C16A C11A C12A N5A -178.5(3) . . . . ?
C16A C11A C12A C19A 2.5(5) . . . . ?
C16A C17A C18A C19A -0.6(9) . . . . ?
C17A C18A C19A C12A 1.8(8) . . . . ?
C17A C18A C19A C20A -179.8(5) . . . . ?
C18A C19A C20A C21A -177.5(5) . . . . ?
C19A C20A C21A C22A -0.6(8) . . . . ?
C20A C21A C22A N5A -0.5(7) . . . . ?
C22A N5A C12A C11A -179.8(3) . . . . ?
C22A N5A C12A C19A -0.9(6) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 0.500 1.000 240.7 46.2 ?
