#------------------------------------------------------------------------------
#$Date: 2022-03-25 01:59:59 +0200 (Fri, 25 Mar 2022) $
#$Revision: 273954 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/98/7709840.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_7709840
loop_
_publ_author_name
'Chen, Yun-Rui'
'Jia, Meng-Ze'
'Pan, Jia-Qi'
'Tan, Bin'
'Zhang, Jie'
_publ_section_title
;
 Photomechanical behavior triggered by [2 + 2] cycloaddition and
 photochromism of pyridinium-functionalized coordination complex
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00599A
_journal_year                    2022
_chemical_formula_moiety         'C40 H40 N4 O8 Zn, O4 S, 9[H2O]'
_chemical_formula_sum            'C40 H40 N4 O12 S Zn'
_chemical_formula_weight         866.19
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2022-03-16
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-03-17 deposited with the CCDC.	2022-03-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.71(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.611(3)
_cell_length_b                   28.055(3)
_cell_length_c                   13.583(3)
_cell_measurement_reflns_used    2674
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.6490
_cell_measurement_theta_min      3.6940
_cell_volume                     4973.7(18)
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0785
_diffrn_reflns_av_unetI/netI     0.0576
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            26130
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         3.355
_exptl_absorpt_coefficient_mu    0.591
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.157
_exptl_crystal_description       rod
_exptl_crystal_F_000             1800
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.471
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         4372
_refine_ls_number_restraints     305
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0847
_refine_ls_R_factor_gt           0.0530
_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)+(0.0713P)²+6.0507P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1366
_refine_ls_wR_factor_ref         0.1537
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2961
_reflns_number_total             4372
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt00599a2.cif
_cod_data_source_block           Zn-bpe-rod
_cod_original_cell_volume        4973.7(17)
_cod_database_code               7709840
_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.
;
_olex2_refinement_description
;
1. Others
 Fixed Sof: Zn1(0.5) S1(0.5) O3(0.25) O3A(0.25) O4(0.25) O4A(0.25) O5(0.25)
 O5A(0.25) O6(0.25) O6A(0.25)
 Fixed U12: S1(0)
 Fixed U23: S1(0)
 Fixed Uiso: H1WA(0.073) H1WB(0.073) H2WA(0.071) H2WB(0.071) H1(0.063)
 H1A(0.043) H2(0.062) H2A(0.043) H4(0.051) H4A(0.043) H5(0.054) H5A(0.043)
 H6(0.057) H6A(0.044) H7(0.06) H7A(0.045) H9(0.054) H9A(0.045) H10(0.053)
 H10A(0.045) H11(0.069) H11A(0.045) H12(0.062) H12A(0.045) H13A(0.07)
 H13B(0.07) H13C(0.07) H13D(0.07) H15(0.062) H16(0.061) H18(0.068) H19(0.07)
 Fixed X: Zn1(0.75) H1(0.786376) H1A(0.812828) H2(0.699535) H2A(0.744781)
 H4(0.440666) H4A(0.467926) H5(0.531781) H5A(0.540342) H6(0.429004)
 H6A(0.60511) H7(0.605493) H7A(0.412369) H9(0.593158) H9A(0.559778)
 H10(0.501444) H10A(0.490208) H11(0.244721) H11A(0.212801) H12(0.331177)
 H12A(0.273209) H13A(0.337972) H13B(0.237593) H13C(0.352491) H13D(0.238864)
 H15(0.406396) H16(0.410766) H18(0.218499) H19(0.215504) S1(0)
 Fixed Y: Zn1(0.25) H1(0.359106) H1A(0.356346) H2(0.430718) H2A(0.431271)
 H4(0.357642) H4A(0.377411) H5(0.288261) H5A(0.302272) H6(0.443119)
 H6A(0.485758) H7(0.493801) H7A(0.451538) H9(0.578514) H9A(0.558467)
 H10(0.648139) H10A(0.63438) H11(0.576796) H11A(0.58407) H12(0.505432)
 H12A(0.506169) H13A(0.689337) H13B(0.65952) H13C(0.684776) H13D(0.666672)
 H15(0.732436) H16(0.750304) H18(0.64291) H19(0.624495)
 Fixed Z: Zn1(1) H1(1.006628) H1A(1.029368) H2(0.965776) H2A(0.990748)
 H4(0.845377) H4A(0.873872) H5(0.891962) H5A(0.895913) H6(0.832837)
 H6A(0.921042) H7(0.933582) H7A(0.84466) H9(0.929313) H9A(0.904151)
 H10(0.877185) H10A(0.870787) H11(0.749256) H11A(0.746095) H12(0.791785)
 H12A(0.779951) H13A(0.81752) H13B(0.751752) H13C(0.823346) H13D(0.756706)
 H15(0.713913) H16(0.549978) H18(0.403086) H19(0.567054) S1(0.75)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 344 electrons were 
found in a volume of 1274Å³ in 1 void per unit cell. 
This is consistent with the presence of 9[H2O] per Formula Unit 
which account for 360 electrons per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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 0.750000 0.250000 1.000000 0.0376(2) Uani 1 2 d DS . P . .
O1 O 0.3594(3) 0.74680(12) 0.3445(2) 0.0629(8) Uani 1 1 d . . . . .
O1W O 0.6411(2) 0.22434(10) 0.8452(2) 0.0488(7) Uani 1 1 d D . . . .
H1WA H 0.603(3) 0.2026(13) 0.836(3) 0.073 Uiso 1 1 d D U . . .
H1WB H 0.640(3) 0.2360(14) 0.7878(19) 0.073 Uiso 1 1 d D U . . .
O2 O 0.2535(3) 0.68631(12) 0.2685(2) 0.0777(10) Uani 1 1 d . . . . .
O2W O 0.6586(2) 0.23020(10) 1.0754(2) 0.0474(7) Uani 1 1 d D . . . .
H2WA H 0.691(2) 0.2179(14) 1.1383(19) 0.071 Uiso 1 1 d D U . . .
H2WB H 0.609(2) 0.2114(14) 1.037(3) 0.071 Uiso 1 1 d D U . . .
N1 N 0.6683(7) 0.3169(2) 0.957(2) 0.041(2) Uani 0.744(8) 1 d D . P A 1
N1A N 0.684(2) 0.3212(7) 0.960(6) 0.036(2) Uani 0.256(8) 1 d D U P A 2
N2 N 0.3670(6) 0.61849(18) 0.8098(7) 0.0403(18) Uani 0.744(8) 1 d D . P A 1
N2A N 0.3444(17) 0.6131(5) 0.790(3) 0.037(2) Uani 0.256(8) 1 d D U P A 2
C1 C 0.7152(5) 0.3587(3) 0.9753(10) 0.052(2) Uani 0.744(8) 1 d D . P A 1
H1 H 0.786376 0.359106 1.006628 0.063 Uiso 0.744(8) 1 calc R U P A 1
C1A C 0.7421(19) 0.3599(8) 0.991(3) 0.036(2) Uani 0.256(8) 1 d D U P A 2
H1A H 0.812828 0.356346 1.029368 0.043 Uiso 0.256(8) 1 calc R U P A 2
C2 C 0.6632(5) 0.4022(3) 0.9496(7) 0.052(2) Uani 0.744(8) 1 d D . P A 1
H2 H 0.699535 0.430718 0.965776 0.062 Uiso 0.744(8) 1 calc R U P A 1
C2A C 0.7009(15) 0.4052(7) 0.969(2) 0.036(2) Uani 0.256(8) 1 d D U P A 2
H2A H 0.744781 0.431271 0.990748 0.043 Uiso 0.256(8) 1 calc R U P A 2
C3 C 0.5604(5) 0.4025(2) 0.9014(5) 0.0381(15) Uani 0.744(8) 1 d D U P A 1
C3A C 0.5975(14) 0.4128(5) 0.9170(19) 0.036(2) Uani 0.256(8) 1 d D U P A 2
C4 C 0.5119(5) 0.3588(2) 0.8797(6) 0.0429(16) Uani 0.744(8) 1 d D U P A 1
H4 H 0.440666 0.357642 0.845377 0.051 Uiso 0.744(8) 1 calc R U P A 1
C4A C 0.5381(14) 0.3742(7) 0.8983(18) 0.036(2) Uani 0.256(8) 1 d D U P A 2
H4A H 0.467926 0.377411 0.873872 0.043 Uiso 0.256(8) 1 calc R U P A 2
C5 C 0.5667(6) 0.3171(2) 0.9079(9) 0.0449(18) Uani 0.744(8) 1 d D . P A 1
H5 H 0.531781 0.288261 0.891962 0.054 Uiso 0.744(8) 1 calc R U P A 1
C5A C 0.5834(17) 0.3287(7) 0.916(2) 0.036(2) Uani 0.256(8) 1 d D U P A 2
H5A H 0.540342 0.302272 0.895913 0.043 Uiso 0.256(8) 1 calc R U P A 2
C6 C 0.4997(5) 0.44655(19) 0.8717(5) 0.0478(15) Uani 0.744(8) 1 d D U P A 1
H6 H 0.429004 0.443119 0.832837 0.057 Uiso 0.744(8) 1 calc R U P A 1
C6A C 0.5566(11) 0.4615(6) 0.9006(13) 0.037(2) Uani 0.256(8) 1 d D U P A 2
H6A H 0.605110 0.485758 0.921042 0.044 Uiso 0.256(8) 1 calc R U P A 2
C7 C 0.5349(5) 0.49016(19) 0.8943(5) 0.0500(17) Uani 0.744(8) 1 d D U P A 1
H7 H 0.605493 0.493801 0.933582 0.060 Uiso 0.744(8) 1 calc R U P A 1
C7A C 0.4613(11) 0.4754(5) 0.8613(12) 0.0372(19) Uani 0.256(8) 1 d D U P A 2
H7A H 0.412369 0.451538 0.844660 0.045 Uiso 0.256(8) 1 calc R U P A 2
C8 C 0.4730(5) 0.5338(2) 0.8634(5) 0.0399(14) Uani 0.744(8) 1 d D . P A 1
C8A C 0.4233(14) 0.5247(5) 0.8404(17) 0.037(2) Uani 0.256(8) 1 d D U P A 2
C9 C 0.5221(5) 0.5774(2) 0.8905(5) 0.0446(16) Uani 0.744(8) 1 d D . P A 1
H9 H 0.593158 0.578514 0.929313 0.054 Uiso 0.744(8) 1 calc R U P A 1
C9A C 0.4892(14) 0.5629(6) 0.8699(18) 0.037(2) Uani 0.256(8) 1 d D U P A 2
H9A H 0.559778 0.558467 0.904151 0.045 Uiso 0.256(8) 1 calc R U P A 2
C10 C 0.4671(6) 0.6191(2) 0.8608(7) 0.0445(18) Uani 0.744(8) 1 d D . P A 1
H10 H 0.501444 0.648139 0.877185 0.053 Uiso 0.744(8) 1 calc R U P A 1
C10A C 0.4479(16) 0.6078(7) 0.847(2) 0.037(2) Uani 0.256(8) 1 d D U P A 2
H10A H 0.490208 0.634380 0.870787 0.045 Uiso 0.256(8) 1 calc R U P A 2
C11 C 0.3160(5) 0.5767(3) 0.7846(8) 0.057(2) Uani 0.744(8) 1 d D . P A 1
H11 H 0.244721 0.576796 0.749256 0.069 Uiso 0.744(8) 1 calc R U P A 1
C11A C 0.2826(16) 0.5781(7) 0.773(2) 0.037(2) Uani 0.256(8) 1 d D U P A 2
H11A H 0.212801 0.584070 0.746095 0.045 Uiso 0.256(8) 1 calc R U P A 2
C12 C 0.3673(6) 0.5340(2) 0.8102(5) 0.0515(18) Uani 0.744(8) 1 d D . P A 1
H12 H 0.331177 0.505432 0.791785 0.062 Uiso 0.744(8) 1 calc R U P A 1
C12A C 0.3181(13) 0.5317(5) 0.7951(15) 0.037(2) Uani 0.256(8) 1 d D U P A 2
H12A H 0.273209 0.506169 0.779951 0.045 Uiso 0.256(8) 1 calc R U P A 2
C13 C 0.3080(4) 0.66373(14) 0.7647(3) 0.0581(12) Uani 1 1 d D . . . .
H13A H 0.337972 0.689337 0.817520 0.070 Uiso 0.744(8) 1 calc R U P A 1
H13B H 0.237593 0.659520 0.751752 0.070 Uiso 0.744(8) 1 calc R U P A 1
H13C H 0.352491 0.684776 0.823346 0.070 Uiso 0.256(8) 1 calc R U P A 2
H13D H 0.238864 0.666672 0.756706 0.070 Uiso 0.256(8) 1 calc R U P A 2
C14 C 0.3108(3) 0.67642(14) 0.6575(3) 0.0480(10) Uani 1 1 d . . . . .
C15 C 0.3686(3) 0.71419(14) 0.6515(3) 0.0519(11) Uani 1 1 d . . . . .
H15 H 0.406396 0.732436 0.713913 0.062 Uiso 1 1 calc R U . . .
C16 C 0.3708(3) 0.72510(15) 0.5531(3) 0.0510(10) Uani 1 1 d . . . . .
H16 H 0.410766 0.750304 0.549978 0.061 Uiso 1 1 calc R U . . .
C17 C 0.3137(3) 0.69857(14) 0.4596(3) 0.0494(10) Uani 1 1 d . . . . .
C18 C 0.2565(4) 0.66107(16) 0.4656(4) 0.0567(11) Uani 1 1 d . . . . .
H18 H 0.218499 0.642910 0.403086 0.068 Uiso 1 1 calc R U . . .
C19 C 0.2548(4) 0.65000(15) 0.5640(4) 0.0587(12) Uani 1 1 d . . . . .
H19 H 0.215504 0.624495 0.567054 0.070 Uiso 1 1 calc R U . . .
C20 C 0.3089(4) 0.71185(17) 0.3492(3) 0.0559(12) Uani 1 1 d . . . . .
S1 S 0.000000 0.60401(7) 0.750000 0.0807(6) Uani 1 2 d DS TU P . .
O3 O 0.006(2) 0.6539(3) 0.731(2) 0.073(5) Uani 0.25 1 d D U P B -1
O3A O 0.086(2) 0.6342(7) 0.7584(17) 0.098(5) Uani 0.25 1 d D . P B -2
O4 O -0.0525(15) 0.6030(6) 0.8249(15) 0.093(4) Uani 0.25 1 d D U P B -1
O4A O 0.018(2) 0.6019(7) 0.8751(13) 0.110(6) Uani 0.25 1 d D . P B -2
O5 O 0.0948(12) 0.5791(7) 0.7988(18) 0.097(5) Uani 0.25 1 d D U P B -1
O5A O 0.005(3) 0.5586(4) 0.7184(17) 0.131(7) Uani 0.25 1 d D . P B -2
O6 O -0.0738(15) 0.5782(7) 0.6545(15) 0.100(6) Uani 0.25 1 d D U P B -1
O6A O -0.092(2) 0.6296(10) 0.6884(17) 0.129(7) Uani 0.25 1 d D . 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'
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
O1W Zn1 O1W 180.0 7_657 . y
O1W Zn1 N1 92.8(5) 7_657 . y
O1W Zn1 N1 87.2(5) . . y
O1W Zn1 N1 92.8(5) . 7_657 y
O1W Zn1 N1 87.2(5) 7_657 7_657 y
O1W Zn1 N1A 90.7(16) . . y
O1W Zn1 N1A 89.3(16) 7_657 . y
O1W Zn1 N1A 89.3(16) . 7_657 y
O1W Zn1 N1A 90.7(16) 7_657 7_657 y
O2W Zn1 O1W 87.93(11) . 7_657 y
O2W Zn1 O1W 92.07(11) 7_657 7_657 y
O2W Zn1 O1W 87.93(11) 7_657 . y
O2W Zn1 O1W 92.07(11) . . y
O2W Zn1 O2W 180.0 7_657 . y
O2W Zn1 N1 92.0(5) . 7_657 y
O2W Zn1 N1 88.0(5) 7_657 7_657 y
O2W Zn1 N1 88.0(5) . . y
O2W Zn1 N1 92.0(5) 7_657 . y
O2W Zn1 N1A 93.2(16) 7_657 7_657 y
O2W Zn1 N1A 86.8(16) . 7_657 y
O2W Zn1 N1A 93.2(16) . . y
O2W Zn1 N1A 86.8(16) 7_657 . y
N1 Zn1 N1 180.0 . 7_657 y
N1 Zn1 N1A 6.4(11) 7_657 7_657 y
N1 Zn1 N1A 173.6(11) . 7_657 y
N1A Zn1 N1A 180.0 7_657 . y
Zn1 O1W H1WA 125(2) . . ?
Zn1 O1W H1WB 119(2) . . ?
H1WA O1W H1WB 116(4) . . ?
Zn1 O2W H2WA 115(2) . . ?
Zn1 O2W H2WB 114(2) . . ?
H2WA O2W H2WB 108(3) . . ?
C1 N1 Zn1 122.8(6) . . ?
C1 N1 C5 117.3(5) . . ?
C5 N1 Zn1 119.8(6) . . ?
C1A N1A Zn1 121.3(18) . . ?
C1A N1A C5A 115.8(16) . . ?
C5A N1A Zn1 122.3(17) . . ?
C10 N2 C11 120.4(5) . . ?
C10 N2 C13 120.4(6) . . ?
C11 N2 C13 118.7(6) . . ?
C10A N2A C13 115.0(15) . . ?
C11A N2A C10A 122.0(15) . . ?
C11A N2A C13 122.3(17) . . ?
N1 C1 H1 118.3 . . ?
N1 C1 C2 123.3(6) . . ?
C2 C1 H1 118.3 . . ?
N1A C1A H1A 119.1 . . ?
N1A C1A C2A 121.9(18) . . ?
C2A C1A H1A 119.1 . . ?
C1 C2 H2 120.3 . . ?
C3 C2 C1 119.4(6) . . ?
C3 C2 H2 120.3 . . ?
C1A C2A H2A 119.0 . . ?
C3A C2A C1A 121.9(17) . . ?
C3A C2A H2A 119.0 . . ?
C2 C3 C4 117.0(5) . . ?
C2 C3 C6 123.1(6) . . ?
C4 C3 C6 120.0(5) . . ?
C2A C3A C6A 120.2(15) . . ?
C4A C3A C2A 116.3(13) . . ?
C4A C3A C6A 122.6(15) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 C3 121.2(5) . . ?
C5 C4 H4 119.4 . . ?
C3A C4A H4A 120.4 . . ?
C3A C4A C5A 119.1(16) . . ?
C5A C4A H4A 120.4 . . ?
N1 C5 C4 121.7(5) . . ?
N1 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
N1A C5A C4A 124.0(16) . . ?
N1A C5A H5A 118.0 . . ?
C4A C5A H5A 118.0 . . ?
C3 C6 H6 116.7 . . ?
C7 C6 C3 126.7(6) . . ?
C7 C6 H6 116.7 . . ?
C3A C6A H6A 115.6 . . ?
C7A C6A C3A 128.7(15) . . ?
C7A C6A H6A 115.6 . . ?
C6 C7 H7 117.0 . . ?
C6 C7 C8 125.9(6) . . ?
C8 C7 H7 117.0 . . ?
C6A C7A H7A 116.6 . . ?
C6A C7A C8A 126.9(15) . . ?
C8A C7A H7A 116.6 . . ?
C9 C8 C7 118.9(5) . . ?
C12 C8 C7 123.6(6) . . ?
C12 C8 C9 117.5(5) . . ?
C9A C8A C7A 121.6(14) . . ?
C9A C8A C12A 120.6(13) . . ?
C12A C8A C7A 117.7(14) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.7(6) . . ?
C10 C9 H9 119.6 . . ?
C8A C9A H9A 121.0 . . ?
C10A C9A C8A 118.1(15) . . ?
C10A C9A H9A 120.9 . . ?
N2 C10 C9 120.8(5) . . ?
N2 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
N2A C10A C9A 119.6(16) . . ?
N2A C10A H10A 120.2 . . ?
C9A C10A H10A 120.2 . . ?
N2 C11 H11 119.4 . . ?
N2 C11 C12 121.2(6) . . ?
C12 C11 H11 119.4 . . ?
N2A C11A H11A 119.5 . . ?
N2A C11A C12A 121.0(17) . . ?
C12A C11A H11A 119.5 . . ?
C8 C12 H12 120.3 . . ?
C11 C12 C8 119.4(6) . . ?
C11 C12 H12 120.3 . . ?
C8A C12A H12A 121.3 . . ?
C11A C12A C8A 117.5(14) . . ?
C11A C12A H12A 121.3 . . ?
N2 C13 H13A 109.8 . . ?
N2 C13 H13B 109.8 . . ?
N2 C13 C14 109.4(5) . . ?
N2A C13 H13C 110.4 . . ?
N2A C13 H13D 110.4 . . ?
N2A C13 C14 106.6(15) . . ?
H13A C13 H13B 108.2 . . ?
H13C C13 H13D 108.6 . . ?
C14 C13 H13A 109.8 . . ?
C14 C13 H13B 109.8 . . ?
C14 C13 H13C 110.4 . . ?
C14 C13 H13D 110.4 . . ?
C15 C14 C13 121.2(4) . . ?
C19 C14 C13 119.9(4) . . ?
C19 C14 C15 118.9(4) . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.5(4) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.1(4) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 C20 121.1(4) . . ?
C18 C17 C16 119.4(4) . . ?
C18 C17 C20 119.4(4) . . ?
C17 C18 H18 119.8 . . ?
C17 C18 C19 120.5(4) . . ?
C19 C18 H18 119.8 . . ?
C14 C19 C18 120.6(4) . . ?
C14 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
O1 C20 O2 124.7(4) . . ?
O1 C20 C17 118.6(4) . . ?
O2 C20 C17 116.7(5) . . ?
O3 S1 O4 103.0(9) . . ?
O3 S1 O6 113.8(13) . . ?
O3A S1 O4A 102.0(10) . . ?
O5 S1 O3 116.2(12) . . ?
O5 S1 O4 110.9(10) . . ?
O5 S1 O6 110.4(8) . . ?
O5A S1 O3A 113.7(14) . . ?
O5A S1 O4A 107.1(9) . . ?
O5A S1 O6A 117.3(15) . . ?
O6 S1 O4 101.1(11) . . ?
O6A S1 O3A 107.7(10) . . ?
O6A S1 O4A 107.9(12) . . ?
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 O1W 2.113(3) . y
Zn1 O1W 2.113(3) 7_657 y
Zn1 O2W 2.091(3) . y
Zn1 O2W 2.091(3) 7_657 y
Zn1 N1 2.160(5) 7_657 y
Zn1 N1 2.160(5) . y
Zn1 N1A 2.180(14) 7_657 y
Zn1 N1A 2.180(14) . y
O1 C20 1.246(5) . ?
O1W H1WA 0.798(18) . ?
O1W H1WB 0.837(18) . ?
O2 C20 1.254(5) . ?
O2W H2WA 0.842(18) . ?
O2W H2WB 0.857(18) . ?
N1 C1 1.324(10) . ?
N1 C5 1.325(10) . ?
N1A C1A 1.33(2) . ?
N1A C5A 1.33(2) . ?
N2 C10 1.306(10) . ?
N2 C11 1.349(9) . ?
N2 C13 1.502(6) . ?
N2A C10A 1.36(2) . ?
N2A C11A 1.28(2) . ?
N2A C13 1.501(14) . ?
C1 H1 0.9300 . ?
C1 C2 1.396(10) . ?
C1A H1A 0.9300 . ?
C1A C2A 1.380(19) . ?
C2 H2 0.9300 . ?
C2 C3 1.342(8) . ?
C2A H2A 0.9300 . ?
C2A C3A 1.366(17) . ?
C3 C4 1.380(7) . ?
C3 C6 1.467(7) . ?
C3A C4A 1.338(17) . ?
C3A C6A 1.469(15) . ?
C4 H4 0.9300 . ?
C4 C5 1.372(9) . ?
C4A H4A 0.9300 . ?
C4A C5A 1.407(19) . ?
C5 H5 0.9300 . ?
C5A H5A 0.9300 . ?
C6 H6 0.9300 . ?
C6 C7 1.309(8) . ?
C6A H6A 0.9300 . ?
C6A C7A 1.307(15) . ?
C7 H7 0.9300 . ?
C7 C8 1.467(7) . ?
C7A H7A 0.9300 . ?
C7A C8A 1.471(15) . ?
C8 C9 1.381(7) . ?
C8 C12 1.380(8) . ?
C8A C9A 1.375(16) . ?
C8A C12A 1.389(16) . ?
C9 H9 0.9300 . ?
C9 C10 1.374(9) . ?
C9A H9A 0.9300 . ?
C9A C10A 1.368(19) . ?
C10 H10 0.9300 . ?
C10A H10A 0.9300 . ?
C11 H11 0.9300 . ?
C11 C12 1.373(10) . ?
C11A H11A 0.9300 . ?
C11A C12A 1.384(18) . ?
C12 H12 0.9300 . ?
C12A H12A 0.9300 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 H13C 0.9700 . ?
C13 H13D 0.9700 . ?
C13 C14 1.516(5) . ?
C14 C15 1.381(6) . ?
C14 C19 1.377(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.385(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.383(6) . ?
C17 C18 1.369(6) . ?
C17 C20 1.516(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.383(6) . ?
C19 H19 0.9300 . ?
S1 O3 1.431(9) . ?
S1 O3A 1.474(19) . ?
S1 O4 1.525(11) . ?
S1 O4A 1.598(15) . ?
S1 O5 1.422(11) . ?
S1 O5A 1.356(12) . ?
S1 O6 1.453(11) . ?
S1 O6A 1.419(19) . ?
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 N1 C1 C2 -179.0(11) . . . . ?
Zn1 N1 C5 C4 179.8(10) . . . . ?
Zn1 N1A C1A C2A -178(3) . . . . ?
Zn1 N1A C5A C4A 174(3) . . . . ?
N1 C1 C2 C3 -2(2) . . . . ?
N1A C1A C2A C3A 2(6) . . . . ?
N2 C11 C12 C8 0.5(13) . . . . ?
N2 C13 C14 C15 -107.8(5) . . . . ?
N2 C13 C14 C19 72.2(6) . . . . ?
N2A C11A C12A C8A 3(4) . . . . ?
N2A C13 C14 C15 -121.6(10) . . . . ?
N2A C13 C14 C19 58.4(10) . . . . ?
C1 N1 C5 C4 -2(3) . . . . ?
C1 C2 C3 C4 -0.1(11) . . . . ?
C1 C2 C3 C6 179.9(8) . . . . ?
C1A N1A C5A C4A 3(8) . . . . ?
C1A C2A C3A C4A 7(4) . . . . ?
C1A C2A C3A C6A 177(2) . . . . ?
C2 C3 C4 C5 0.9(11) . . . . ?
C2 C3 C6 C7 -5.4(10) . . . . ?
C2A C3A C4A C5A -10(4) . . . . ?
C2A C3A C6A C7A -174(2) . . . . ?
C3 C4 C5 N1 0.3(17) . . . . ?
C3 C6 C7 C8 179.6(5) . . . . ?
C3A C4A C5A N1A 6(6) . . . . ?
C3A C6A C7A C8A -176.3(19) . . . . ?
C4 C3 C6 C7 174.6(6) . . . . ?
C4A C3A C6A C7A -4(3) . . . . ?
C5 N1 C1 C2 3(3) . . . . ?
C5A N1A C1A C2A -7(8) . . . . ?
C6 C3 C4 C5 -179.1(7) . . . . ?
C6 C7 C8 C9 -178.0(6) . . . . ?
C6 C7 C8 C12 3.5(9) . . . . ?
C6A C3A C4A C5A -180(2) . . . . ?
C6A C7A C8A C9A -5(3) . . . . ?
C6A C7A C8A C12A 178.2(18) . . . . ?
C7 C8 C9 C10 178.5(6) . . . . ?
C7 C8 C12 C11 179.9(7) . . . . ?
C7A C8A C9A C10A 180(2) . . . . ?
C7A C8A C12A C11A -178.6(19) . . . . ?
C8 C9 C10 N2 2.5(12) . . . . ?
C8A C9A C10A N2A -5(4) . . . . ?
C9 C8 C12 C11 1.4(9) . . . . ?
C9A C8A C12A C11A 5(3) . . . . ?
C10 N2 C11 C12 -1.0(15) . . . . ?
C10 N2 C13 C14 78.1(9) . . . . ?
C10A N2A C11A C12A -12(5) . . . . ?
C10A N2A C13 C14 87(3) . . . . ?
C11 N2 C10 C9 -0.5(14) . . . . ?
C11 N2 C13 C14 -93.6(10) . . . . ?
C11A N2A C10A C9A 12(5) . . . . ?
C11A N2A C13 C14 -103(3) . . . . ?
C12 C8 C9 C10 -2.9(9) . . . . ?
C12A C8A C9A C10A -4(4) . . . . ?
C13 N2 C10 C9 -172.0(7) . . . . ?
C13 N2 C11 C12 170.7(8) . . . . ?
C13 N2A C10A C9A -177(2) . . . . ?
C13 N2A C11A C12A 178(2) . . . . ?
C13 C14 C15 C16 179.6(4) . . . . ?
C13 C14 C19 C18 -180.0(4) . . . . ?
C14 C15 C16 C17 0.9(6) . . . . ?
C15 C14 C19 C18 0.0(6) . . . . ?
C15 C16 C17 C18 -1.0(6) . . . . ?
C15 C16 C17 C20 175.7(4) . . . . ?
C16 C17 C18 C19 0.7(6) . . . . ?
C16 C17 C20 O1 1.5(6) . . . . ?
C16 C17 C20 O2 -178.6(4) . . . . ?
C17 C18 C19 C14 -0.2(7) . . . . ?
C18 C17 C20 O1 178.2(4) . . . . ?
C18 C17 C20 O2 -1.8(6) . . . . ?
C19 C14 C15 C16 -0.4(6) . . . . ?
C20 C17 C18 C19 -176.1(4) . . . . ?
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 0.000 0.500 -0.340 636.7 172.1 '18 water'
2 0.500 0.000 -0.273 636.7 172.1 '18 water'
