#------------------------------------------------------------------------------
#$Date: 2020-02-27 00:13:40 +0200 (Thu, 27 Feb 2020) $
#$Revision: 248441 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/74/4517444.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_4517444
loop_
_publ_author_name
'Chakraborty, Gouri'
'Das, Prasenjit'
'Mandal, Sanjay K.'
_publ_section_title
;
 Polar Sulfone-functionalised Oxygen-rich Metal Organic Frameworks for
 Highly Selective CO2 Capture and Sensitive Detection of Acetylacetone at
 ppb Level.
;
_journal_name_full               'ACS applied materials & interfaces'
_journal_paper_doi               10.1021/acsami.9b22658
_journal_year                    2020
_chemical_formula_moiety         'C53 H36 N4 O16 S2 Zn2'
_chemical_formula_sum            'C53 H36 N4 O16 S2 Zn2'
_chemical_formula_weight         1179.72
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-01-19
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 103.015(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.7812(10)
_cell_length_b                   16.1138(7)
_cell_length_c                   36.3151(16)
_cell_measurement_reflns_used    39327
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      50.098
_cell_measurement_theta_min      3.578
_cell_volume                     11848.2(9)
_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      100
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            39327
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.049
_diffrn_reflns_theta_max         25.049
_diffrn_reflns_theta_min         1.789
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.946
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6596
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_description       block
_exptl_crystal_F_000             4816
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.191
_refine_diff_density_min         -0.794
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     694
_refine_ls_number_reflns         10479
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0663
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0731P)²+98.9850P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1656
_refine_ls_wR_factor_ref         0.1747
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8409
_reflns_number_total             10479
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            am9b22658_si_002.cif
_cod_data_source_block           1
_cod_database_code               4517444
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C20(H20A,H20B), C31(H31A,H31B), C33(H33A,H33B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C8(H8), C9(H9), C10(H10), C11(H11), C13(H13), C15(H15), C16(H16),
 C22(H22), C23(H23), C24(H24), C25(H25), C27(H27), C28(H28), C29(H29), C30(H30),
  C34(H34), C35(H35), C38(H38), C39(H39), C44(H44), C45(H45), C47(H47),
 C48(H48), C49(H49), C50(H50), C51(H51), C52(H52)
;
_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 0.62426(3) 0.13592(3) 0.49877(2) 0.02647(15) Uani 1 1 d . . . . .
Zn2 Zn 0.73181(3) 0.64199(3) 0.79472(2) 0.02986(16) Uani 1 1 d . . . . .
S1 S 0.33198(8) 0.44210(10) 0.39283(5) 0.0578(4) Uani 1 1 d . . . . .
S2 S 0.61450(9) -0.23900(9) 0.38008(4) 0.0525(4) Uani 1 1 d . . . . .
O1 O 0.3113(3) 0.4652(3) 0.42611(17) 0.092(2) Uani 1 1 d . . . . .
O2 O 0.2898(2) 0.3880(3) 0.3660(2) 0.101(2) Uani 1 1 d . . . . .
O3 O 0.82361(17) 0.3586(2) 0.60448(9) 0.0357(8) Uani 1 1 d . . . . .
O4 O 0.84862(17) 0.4342(2) 0.68267(9) 0.0347(8) Uani 1 1 d . . . . .
O5 O 1.00117(18) 0.2898(2) 0.67426(9) 0.0389(9) Uani 1 1 d . . . . .
O6 O 0.98795(16) 0.4991(2) 0.62063(9) 0.0335(8) Uani 1 1 d . . . . .
O7 O 0.63347(16) 0.03596(19) 0.46972(8) 0.0295(7) Uani 1 1 d . . . . .
O8 O 0.72082(18) 0.0119(2) 0.51639(9) 0.0397(9) Uani 1 1 d . . . . .
O9 O 0.5547(3) -0.2673(3) 0.38874(13) 0.0700(14) Uani 1 1 d . . . . .
O10 O 0.6086(3) -0.1913(3) 0.34631(11) 0.0615(12) Uani 1 1 d . . . . .
O11 O 0.7452(2) 0.7564(3) 0.83089(15) 0.0679(14) Uani 1 1 d . . . . .
O12 O 0.5837(3) 0.2191(3) 0.46105(12) 0.0735(16) Uani 1 1 d . . . . .
O13 O 0.4803(4) 0.1985(3) 0.47336(17) 0.097(2) Uani 1 1 d . . . . .
O14 O 0.8149(2) 0.7250(3) 0.79947(13) 0.0671(13) Uani 1 1 d . . . . .
O15 O 0.7563(5) 0.5661(3) 0.83921(15) 0.138(4) Uani 1 1 d . . . . .
O16 O 0.6558(6) 0.5335(5) 0.8133(3) 0.163(5) Uani 1 1 d . . . . .
N1 N 0.6948(2) 0.2073(2) 0.53122(10) 0.0297(9) Uani 1 1 d . . . . .
N2 N 0.6484(2) 0.6863(2) 0.75734(11) 0.0333(9) Uani 1 1 d . . . . .
N3 N 0.58281(19) 0.0908(3) 0.54057(10) 0.0306(9) Uani 1 1 d . . . . .
N4 N 0.7679(2) 0.5738(3) 0.75590(11) 0.0335(9) Uani 1 1 d . . . . .
C1 C 0.4136(3) 0.4028(3) 0.40450(15) 0.0417(13) Uani 1 1 d . . . . .
C2 C 0.5247(5) 0.2357(4) 0.4588(2) 0.074(2) Uani 1 1 d . . . . .
C3 C 0.4986(3) 0.3114(4) 0.43303(16) 0.0501(15) Uani 1 1 d . . . . .
C4 C 0.4343(3) 0.3322(4) 0.42555(16) 0.0513(15) Uani 1 1 d . . . . .
H4 H 0.4041 0.2995 0.4344 0.062 Uiso 1 1 calc R . . . .
C5 C 0.3562(3) 0.5308(3) 0.37073(14) 0.0376(12) Uani 1 1 d . . . . .
C6 C 0.4235(2) 0.5281(3) 0.37106(13) 0.0324(11) Uani 1 1 d . . . . .
C7 C 0.4570(3) 0.4545(3) 0.39060(14) 0.0353(11) Uani 1 1 d . . . . .
C8 C 0.5228(3) 0.4317(3) 0.39662(18) 0.0475(14) Uani 1 1 d . . . . .
H8 H 0.5526 0.4625 0.3865 0.057 Uiso 1 1 calc R . . . .
C9 C 0.5432(3) 0.3608(4) 0.41836(19) 0.061(2) Uani 1 1 d . . . . .
H9 H 0.5875 0.3456 0.4233 0.073 Uiso 1 1 calc R . . . .
C10 C 0.4483(3) 0.5909(4) 0.35315(19) 0.0529(16) Uani 1 1 d . . . . .
H10 H 0.4922 0.5896 0.3512 0.064 Uiso 1 1 calc R . . . .
C11 C 0.4082(3) 0.6563(4) 0.3379(2) 0.0602(18) Uani 1 1 d . . . . .
H11 H 0.4256 0.6982 0.3255 0.072 Uiso 1 1 calc R . . . .
C12 C 0.3432(3) 0.6616(3) 0.34046(14) 0.0377(12) Uani 1 1 d . . . . .
C13 C 0.3159(3) 0.5967(3) 0.35668(15) 0.0420(13) Uani 1 1 d . . . . .
H13 H 0.2718 0.5975 0.3581 0.050 Uiso 1 1 calc R . . . .
C14 C 0.7991(3) 0.7681(3) 0.82385(14) 0.0456(14) Uani 1 1 d . . . . .
C15 C 0.6961(2) 0.2903(3) 0.52704(13) 0.0288(10) Uani 1 1 d . . . . .
H15 H 0.6669 0.3140 0.5066 0.035 Uiso 1 1 calc R . . . .
C16 C 0.7379(2) 0.3413(3) 0.55128(13) 0.0317(11) Uani 1 1 d . . . . .
H16 H 0.7367 0.3985 0.5476 0.038 Uiso 1 1 calc R . . . .
C17 C 0.7825(2) 0.3059(3) 0.58171(13) 0.0314(11) Uani 1 1 d . . . . .
C18 C 0.8787(2) 0.3242(3) 0.63220(13) 0.0316(11) Uani 1 1 d . . . . .
H18A H 0.9012 0.2820 0.6207 0.038 Uiso 1 1 calc R . . . .
H18B H 0.8633 0.2994 0.6530 0.038 Uiso 1 1 calc R . . . .
C19 C 0.9249(2) 0.3968(3) 0.64611(12) 0.0291(10) Uani 1 1 d . . . . .
C20 C 0.8871(2) 0.4690(3) 0.65802(13) 0.0293(10) Uani 1 1 d . . . . .
H20A H 0.9174 0.5107 0.6712 0.035 Uiso 1 1 calc R . . . .
H20B H 0.8586 0.4946 0.6361 0.035 Uiso 1 1 calc R . . . .
C21 C 0.8229(2) 0.4839(3) 0.70543(13) 0.0302(10) Uani 1 1 d . . . . .
C22 C 0.8271(3) 0.5689(3) 0.70638(13) 0.0370(12) Uani 1 1 d . . . . .
H22 H 0.8482 0.5975 0.6902 0.044 Uiso 1 1 calc R . . . .
C23 C 0.7992(3) 0.6106(3) 0.73198(15) 0.0426(13) Uani 1 1 d . . . . .
H23 H 0.8024 0.6682 0.7327 0.051 Uiso 1 1 calc R . . . .
C24 C 0.6263(2) 0.7616(3) 0.76118(12) 0.0291(10) Uani 1 1 d . . . . .
H24 H 0.6446 0.7900 0.7833 0.035 Uiso 1 1 calc R . . . .
C25 C 0.5781(2) 0.8016(3) 0.73488(13) 0.0299(10) Uani 1 1 d . . . . .
H25 H 0.5657 0.8558 0.7387 0.036 Uiso 1 1 calc R . . . .
C26 C 0.5488(3) 0.7583(3) 0.70259(13) 0.0353(11) Uani 1 1 d . . . . .
C27 C 0.5690(4) 0.6774(4) 0.69884(17) 0.065(2) Uani 1 1 d . . . . .
H27 H 0.5494 0.6461 0.6778 0.079 Uiso 1 1 calc R . . . .
C28 C 0.6184(4) 0.6437(4) 0.72668(17) 0.063(2) Uani 1 1 d . . . . .
H28 H 0.6313 0.5891 0.7240 0.076 Uiso 1 1 calc R . . . .
C29 C 0.7619(3) 0.4918(3) 0.75332(15) 0.0371(12) Uani 1 1 d . . . . .
H29 H 0.7389 0.4649 0.7690 0.044 Uiso 1 1 calc R . . . .
C30 C 0.7877(3) 0.4451(3) 0.72893(15) 0.0396(12) Uani 1 1 d . . . . .
H30 H 0.7819 0.3879 0.7280 0.048 Uiso 1 1 calc R . . . .
C31 C 0.9571(3) 0.4196(3) 0.61352(12) 0.0323(11) Uani 1 1 d . . . . .
H31A H 0.9898 0.3781 0.6112 0.039 Uiso 1 1 calc R . . . .
H31B H 0.9239 0.4210 0.5900 0.039 Uiso 1 1 calc R . . . .
C32 C 0.5203(2) 0.0258(3) 0.59409(12) 0.0315(11) Uani 1 1 d . . . . .
C33 C 0.9777(2) 0.3708(3) 0.68048(12) 0.0287(10) Uani 1 1 d . . . . .
H33A H 1.0140 0.4100 0.6846 0.034 Uiso 1 1 calc R . . . .
H33B H 0.9594 0.3704 0.7028 0.034 Uiso 1 1 calc R . . . .
C34 C 0.7813(3) 0.2208(3) 0.58706(13) 0.0349(11) Uani 1 1 d . . . . .
H34 H 0.8096 0.1959 0.6076 0.042 Uiso 1 1 calc R . . . .
C35 C 0.7374(3) 0.1742(3) 0.56130(13) 0.0345(11) Uani 1 1 d . . . . .
H35 H 0.7369 0.1170 0.5648 0.041 Uiso 1 1 calc R . . . .
C36 C 0.6835(2) -0.0074(3) 0.48650(12) 0.0278(10) Uani 1 1 d . . . . .
C37 C 0.6959(3) -0.0862(3) 0.46709(13) 0.0300(11) Uani 1 1 d . . . . .
C38 C 0.7535(3) -0.1315(3) 0.48106(14) 0.0369(12) Uani 1 1 d . . . . .
H38 H 0.7835 -0.1118 0.5022 0.044 Uiso 1 1 calc R . . . .
C39 C 0.7674(3) -0.2049(3) 0.46454(14) 0.0398(13) Uani 1 1 d . . . . .
H39 H 0.8063 -0.2338 0.4743 0.048 Uiso 1 1 calc R . . . .
C40 C 0.7222(3) -0.2346(3) 0.43311(14) 0.0406(13) Uani 1 1 d . . . . .
C41 C 0.6644(3) -0.1889(3) 0.41961(14) 0.0402(13) Uani 1 1 d . . . . .
C42 C 0.6713(4) -0.3222(3) 0.38223(16) 0.0584(18) Uani 1 1 d . . . . .
C43 C 0.7259(4) -0.3115(3) 0.41168(16) 0.0566(19) Uani 1 1 d . . . . .
C44 C 0.7752(5) -0.3717(4) 0.41787(18) 0.069(2) Uani 1 1 d . . . . .
H44 H 0.8124 -0.3669 0.4376 0.083 Uiso 1 1 calc R . . . .
C45 C 0.7668(5) -0.4402(4) 0.3932(2) 0.086(3) Uani 1 1 d . . . . .
H45 H 0.7994 -0.4807 0.3968 0.103 Uiso 1 1 calc R . . . .
C46 C 0.7122(5) -0.4494(4) 0.36418(19) 0.084(3) Uani 1 1 d . . . . .
C47 C 0.6625(5) -0.3890(4) 0.35818(18) 0.072(2) Uani 1 1 d . . . . .
H47 H 0.6250 -0.3939 0.3387 0.087 Uiso 1 1 calc R . . . .
C48 C 0.6504(3) -0.1153(3) 0.43544(13) 0.0347(11) Uani 1 1 d . . . . .
H48 H 0.6119 -0.0860 0.4254 0.042 Uiso 1 1 calc R . . . .
C49 C 0.5616(2) 0.0128(3) 0.53872(13) 0.0307(11) Uani 1 1 d . . . . .
H49 H 0.5686 -0.0200 0.5189 0.037 Uiso 1 1 calc R . . . .
C50 C 0.5300(2) -0.0223(3) 0.56439(12) 0.0326(11) Uani 1 1 d . . . . .
H50 H 0.5155 -0.0771 0.5618 0.039 Uiso 1 1 calc R . . . .
C51 C 0.5432(3) 0.1059(3) 0.59686(15) 0.0424(13) Uani 1 1 d . . . . .
H51 H 0.5386 0.1390 0.6171 0.051 Uiso 1 1 calc R . . . .
C52 C 0.5730(3) 0.1369(3) 0.56964(15) 0.0448(14) Uani 1 1 d . . . . .
H52 H 0.5870 0.1919 0.5714 0.054 Uiso 1 1 calc R . . . .
C53 C 0.7070(9) 0.5229(5) 0.8371(3) 0.117(5) 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'
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
O7 Zn1 O12 105.33(16) . . ?
O7 Zn1 N1 129.50(15) . . ?
O7 Zn1 N3 102.50(15) . . ?
O12 Zn1 N1 99.17(18) . . ?
O12 Zn1 N3 125.1(2) . . ?
N1 Zn1 N3 98.12(15) . . ?
O14 Zn2 O11 56.84(18) . . ?
O15 Zn2 O11 93.09(19) . . ?
O15 Zn2 O14 105.1(3) . . ?
O15 Zn2 N2 139.8(3) . . ?
O15 Zn2 N4 99.3(2) . . ?
N2 Zn2 O11 94.35(15) . . ?
N2 Zn2 O14 111.99(18) . . ?
N4 Zn2 O11 145.40(18) . . ?
N4 Zn2 O14 88.68(17) . . ?
N4 Zn2 N2 96.61(16) . . ?
O1 S1 O2 118.5(4) . . ?
O1 S1 C1 110.3(3) . . ?
O1 S1 C5 110.2(3) . . ?
O2 S1 C1 110.4(3) . . ?
O2 S1 C5 111.9(3) . . ?
C5 S1 C1 92.5(3) . . ?
O9 S2 O10 116.9(3) . . ?
O9 S2 C41 110.4(3) . . ?
O9 S2 C42 110.7(3) . . ?
O10 S2 C41 111.9(2) . . ?
O10 S2 C42 111.8(3) . . ?
C41 S2 C42 92.7(3) . . ?
C17 O3 C18 118.4(4) . . ?
C21 O4 C20 120.1(4) . . ?
C26 O5 C33 116.0(4) 3_545 . ?
C32 O6 C31 115.3(4) 3 . ?
C36 O7 Zn1 111.0(3) . . ?
C14 O11 Zn2 90.1(4) . . ?
C2 O12 Zn1 117.2(6) . . ?
C14 O14 Zn2 93.9(4) . . ?
C53 O15 Zn2 103.9(8) . . ?
C15 N1 Zn1 122.0(3) . . ?
C15 N1 C35 117.2(4) . . ?
C35 N1 Zn1 120.3(3) . . ?
C24 N2 Zn2 120.6(3) . . ?
C24 N2 C28 116.9(4) . . ?
C28 N2 Zn2 122.2(4) . . ?
C49 N3 Zn1 119.3(3) . . ?
C49 N3 C52 117.2(4) . . ?
C52 N3 Zn1 123.5(3) . . ?
C23 N4 Zn2 121.0(4) . . ?
C29 N4 Zn2 122.5(3) . . ?
C29 N4 C23 116.5(4) . . ?
C4 C1 S1 126.0(5) . . ?
C4 C1 C7 122.8(5) . . ?
C7 C1 S1 111.1(4) . . ?
O12 C2 O13 130.6(8) . . ?
O12 C2 C3 114.5(8) . . ?
O13 C2 C3 114.8(7) . . ?
C4 C3 C2 120.8(7) . . ?
C4 C3 C9 119.3(5) . . ?
C9 C3 C2 119.9(6) . . ?
C3 C4 C1 119.2(6) . . ?
C6 C5 S1 110.9(4) . . ?
C13 C5 S1 125.6(4) . . ?
C13 C5 C6 123.4(5) . . ?
C5 C6 C7 113.2(4) . . ?
C10 C6 C5 117.2(5) . . ?
C10 C6 C7 129.6(5) . . ?
C1 C7 C6 112.2(4) . . ?
C8 C7 C1 118.5(5) . . ?
C8 C7 C6 129.3(5) . . ?
C7 C8 C9 117.9(6) . . ?
C8 C9 C3 122.1(5) . . ?
C6 C10 C11 119.9(5) . . ?
C12 C11 C10 122.3(5) . . ?
C11 C12 C13 118.9(5) . . ?
C11 C12 C14 122.7(5) . 8_465 ?
C13 C12 C14 118.2(5) . 8_465 ?
C5 C13 C12 117.9(5) . . ?
O11 C14 O14 118.2(6) . . ?
O11 C14 C12 122.7(5) . 8_566 ?
O14 C14 C12 118.8(6) . 8_566 ?
N1 C15 C16 123.5(4) . . ?
C15 C16 C17 118.5(4) . . ?
O3 C17 C16 116.3(4) . . ?
O3 C17 C34 124.5(4) . . ?
C34 C17 C16 119.1(4) . . ?
O3 C18 C19 106.0(4) . . ?
C18 C19 C31 106.3(4) . . ?
C20 C19 C18 110.8(4) . . ?
C20 C19 C31 112.3(4) . . ?
C20 C19 C33 107.5(4) . . ?
C33 C19 C18 110.1(4) . . ?
C33 C19 C31 109.9(4) . . ?
O4 C20 C19 105.8(4) . . ?
O4 C21 C22 125.4(5) . . ?
O4 C21 C30 116.4(4) . . ?
C22 C21 C30 118.2(5) . . ?
C21 C22 C23 118.0(5) . . ?
N4 C23 C22 124.3(5) . . ?
N2 C24 C25 125.1(4) . . ?
C24 C25 C26 117.6(4) . . ?
O5 C26 C25 124.2(5) 3_455 . ?
O5 C26 C27 117.6(4) 3_455 . ?
C25 C26 C27 118.2(5) . . ?
C28 C27 C26 119.4(5) . . ?
N2 C28 C27 122.6(5) . . ?
N4 C29 C30 123.5(5) . . ?
C29 C30 C21 119.3(5) . . ?
O6 C31 C19 109.4(4) . . ?
O6 C32 C50 123.9(4) 3_445 . ?
O6 C32 C51 117.6(4) 3_445 . ?
C51 C32 C50 118.5(4) . . ?
O5 C33 C19 109.3(4) . . ?
C35 C34 C17 118.4(4) . . ?
N1 C35 C34 123.3(5) . . ?
O7 C36 C37 116.2(4) . . ?
O8 C36 O7 124.4(4) . . ?
O8 C36 C37 119.4(4) . . ?
C38 C37 C36 119.7(4) . . ?
C48 C37 C36 121.0(4) . . ?
C48 C37 C38 119.4(4) . . ?
C39 C38 C37 122.3(5) . . ?
C38 C39 C40 118.7(5) . . ?
C39 C40 C41 118.3(5) . . ?
C39 C40 C43 128.1(6) . . ?
C41 C40 C43 113.6(5) . . ?
C40 C41 S2 110.2(4) . . ?
C48 C41 S2 126.3(5) . . ?
C48 C41 C40 123.5(5) . . ?
C43 C42 S2 111.1(4) . . ?
C47 C42 S2 124.9(7) . . ?
C47 C42 C43 124.0(7) . . ?
C42 C43 C40 112.5(6) . . ?
C42 C43 C44 118.9(6) . . ?
C44 C43 C40 128.6(7) . . ?
C43 C44 C45 117.5(8) . . ?
C46 C45 C44 122.6(8) . . ?
C45 C46 C47 119.8(6) . . ?
C45 C46 C53 120.4(10) . 6 ?
C47 C46 C53 119.7(10) . 6 ?
C42 C47 C46 117.3(8) . . ?
C41 C48 C37 117.7(5) . . ?
N3 C49 C50 123.9(4) . . ?
C49 C50 C32 118.3(5) . . ?
C32 C51 C52 119.7(5) . . ?
N3 C52 C51 122.5(5) . . ?
O15 C53 C46 117.6(13) . 6_556 ?
O16 C53 O15 123.1(9) . . ?
O16 C53 C46 119.2(13) . 6_556 ?
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 O7 1.958(3) . ?
Zn1 O12 1.966(4) . ?
Zn1 N1 2.020(4) . ?
Zn1 N3 2.041(4) . ?
Zn2 O11 2.245(5) . ?
Zn2 O14 2.160(5) . ?
Zn2 O15 1.998(6) . ?
Zn2 N2 2.072(4) . ?
Zn2 N4 2.057(4) . ?
S1 O1 1.421(5) . ?
S1 O2 1.447(6) . ?
S1 C1 1.770(6) . ?
S1 C5 1.767(5) . ?
S2 O9 1.423(5) . ?
S2 O10 1.429(4) . ?
S2 C41 1.765(5) . ?
S2 C42 1.777(7) . ?
O3 C17 1.348(6) . ?
O3 C18 1.453(5) . ?
O4 C20 1.442(5) . ?
O4 C21 1.345(6) . ?
O5 C26 1.355(6) 3_545 ?
O5 C33 1.428(6) . ?
O6 C31 1.430(6) . ?
O6 C32 1.363(5) 3 ?
O7 C36 1.287(6) . ?
O8 C36 1.223(6) . ?
O11 C14 1.218(7) . ?
O12 C2 1.239(10) . ?
O13 C2 1.310(11) . ?
O14 C14 1.227(7) . ?
O15 C53 1.228(16) . ?
O16 C53 1.223(17) . ?
N1 C15 1.347(6) . ?
N1 C35 1.351(6) . ?
N2 C24 1.316(6) . ?
N2 C28 1.337(7) . ?
N3 C49 1.328(6) . ?
N3 C52 1.343(6) . ?
N4 C23 1.336(7) . ?
N4 C29 1.329(7) . ?
C1 C4 1.385(8) . ?
C1 C7 1.403(8) . ?
C2 C3 1.558(9) . ?
C3 C4 1.345(9) . ?
C3 C9 1.412(10) . ?
C5 C6 1.397(7) . ?
C5 C13 1.376(7) . ?
C6 C7 1.474(7) . ?
C6 C10 1.365(7) . ?
C7 C8 1.386(7) . ?
C8 C9 1.399(9) . ?
C10 C11 1.380(8) . ?
C11 C12 1.377(8) . ?
C12 C13 1.382(8) . ?
C12 C14 1.497(7) 8_465 ?
C14 C12 1.497(7) 8_566 ?
C15 C16 1.365(7) . ?
C16 C17 1.395(6) . ?
C17 C34 1.385(7) . ?
C18 C19 1.526(7) . ?
C19 C20 1.520(7) . ?
C19 C31 1.530(6) . ?
C19 C33 1.524(6) . ?
C21 C22 1.372(7) . ?
C21 C30 1.391(7) . ?
C22 C23 1.376(7) . ?
C24 C25 1.379(6) . ?
C25 C26 1.382(6) . ?
C26 O5 1.355(6) 3_455 ?
C26 C27 1.387(8) . ?
C27 C28 1.379(8) . ?
C29 C30 1.361(7) . ?
C32 O6 1.363(5) 3_445 ?
C32 C50 1.380(7) . ?
C32 C51 1.371(7) . ?
C34 C35 1.375(7) . ?
C36 C37 1.502(6) . ?
C37 C38 1.396(7) . ?
C37 C48 1.395(7) . ?
C38 C39 1.386(7) . ?
C39 C40 1.390(8) . ?
C40 C41 1.400(8) . ?
C40 C43 1.474(7) . ?
C41 C48 1.377(7) . ?
C42 C43 1.383(10) . ?
C42 C47 1.371(8) . ?
C43 C44 1.393(9) . ?
C44 C45 1.406(9) . ?
C45 C46 1.372(13) . ?
C46 C47 1.401(12) . ?
C46 C53 1.526(11) 6 ?
C49 C50 1.378(7) . ?
C51 C52 1.374(7) . ?
C53 C46 1.526(11) 6_556 ?
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 O7 C36 O8 -0.8(6) . . . . ?
Zn1 O7 C36 C37 179.8(3) . . . . ?
Zn1 O12 C2 O13 -11.7(10) . . . . ?
Zn1 O12 C2 C3 170.9(4) . . . . ?
Zn1 N1 C15 C16 171.8(4) . . . . ?
Zn1 N1 C35 C34 -172.1(4) . . . . ?
Zn1 N3 C49 C50 -176.6(4) . . . . ?
Zn1 N3 C52 C51 178.0(4) . . . . ?
Zn2 O11 C14 O14 9.0(6) . . . . ?
Zn2 O11 C14 C12 -178.0(5) . . . 8_566 ?
Zn2 O14 C14 O11 -9.4(6) . . . . ?
Zn2 O14 C14 C12 177.3(5) . . . 8_566 ?
Zn2 O15 C53 O16 -4.1(11) . . . . ?
Zn2 O15 C53 C46 171.8(5) . . . 6_556 ?
Zn2 N2 C24 C25 169.4(4) . . . . ?
Zn2 N2 C28 C27 -170.4(6) . . . . ?
Zn2 N4 C23 C22 177.1(4) . . . . ?
Zn2 N4 C29 C30 -177.2(4) . . . . ?
S1 C1 C4 C3 -178.1(5) . . . . ?
S1 C1 C7 C6 1.5(6) . . . . ?
S1 C1 C7 C8 -178.6(4) . . . . ?
S1 C5 C6 C7 -2.0(6) . . . . ?
S1 C5 C6 C10 176.7(5) . . . . ?
S1 C5 C13 C12 179.5(4) . . . . ?
S2 C41 C48 C37 179.2(4) . . . . ?
S2 C42 C43 C40 0.0(6) . . . . ?
S2 C42 C43 C44 179.1(4) . . . . ?
S2 C42 C47 C46 -179.5(5) . . . . ?
O1 S1 C1 C4 63.2(6) . . . . ?
O1 S1 C1 C7 -114.9(4) . . . . ?
O1 S1 C5 C6 115.1(5) . . . . ?
O1 S1 C5 C13 -61.6(6) . . . . ?
O2 S1 C1 C4 -69.7(6) . . . . ?
O2 S1 C1 C7 112.3(5) . . . . ?
O2 S1 C5 C6 -110.8(5) . . . . ?
O2 S1 C5 C13 72.5(6) . . . . ?
O3 C17 C34 C35 -179.1(5) . . . . ?
O3 C18 C19 C20 50.7(5) . . . . ?
O3 C18 C19 C31 -71.6(5) . . . . ?
O3 C18 C19 C33 169.5(4) . . . . ?
O4 C21 C22 C23 -178.7(5) . . . . ?
O4 C21 C30 C29 178.3(5) . . . . ?
O5 C26 C27 C28 178.6(7) 3_455 . . . ?
O6 C32 C50 C49 177.9(4) 3_445 . . . ?
O6 C32 C51 C52 -176.6(5) 3_445 . . . ?
O7 C36 C37 C38 172.4(4) . . . . ?
O7 C36 C37 C48 -8.2(6) . . . . ?
O8 C36 C37 C38 -7.0(6) . . . . ?
O8 C36 C37 C48 172.4(4) . . . . ?
O9 S2 C41 C40 113.9(4) . . . . ?
O9 S2 C41 C48 -66.6(5) . . . . ?
O9 S2 C42 C43 -113.4(5) . . . . ?
O9 S2 C42 C47 66.1(6) . . . . ?
O10 S2 C41 C40 -114.1(4) . . . . ?
O10 S2 C41 C48 65.4(5) . . . . ?
O10 S2 C42 C43 114.5(4) . . . . ?
O10 S2 C42 C47 -66.0(6) . . . . ?
O12 C2 C3 C4 174.6(6) . . . . ?
O12 C2 C3 C9 -7.6(8) . . . . ?
O13 C2 C3 C4 -3.3(9) . . . . ?
O13 C2 C3 C9 174.5(6) . . . . ?
N1 C15 C16 C17 1.0(7) . . . . ?
N2 C24 C25 C26 2.6(8) . . . . ?
N3 C49 C50 C32 -0.8(7) . . . . ?
N4 C29 C30 C21 0.6(8) . . . . ?
C1 S1 C5 C6 2.4(4) . . . . ?
C1 S1 C5 C13 -174.4(5) . . . . ?
C1 C7 C8 C9 -3.9(8) . . . . ?
C2 C3 C4 C1 176.0(5) . . . . ?
C2 C3 C9 C8 -176.9(5) . . . . ?
C4 C1 C7 C6 -176.6(5) . . . . ?
C4 C1 C7 C8 3.2(8) . . . . ?
C4 C3 C9 C8 1.0(9) . . . . ?
C5 S1 C1 C4 175.8(5) . . . . ?
C5 S1 C1 C7 -2.2(4) . . . . ?
C5 C6 C7 C1 0.3(6) . . . . ?
C5 C6 C7 C8 -179.5(6) . . . . ?
C5 C6 C10 C11 4.3(9) . . . . ?
C6 C5 C13 C12 3.2(8) . . . . ?
C6 C7 C8 C9 175.9(5) . . . . ?
C6 C10 C11 C12 0.9(11) . . . . ?
C7 C1 C4 C3 -0.3(9) . . . . ?
C7 C6 C10 C11 -177.3(6) . . . . ?
C7 C8 C9 C3 2.0(9) . . . . ?
C9 C3 C4 C1 -1.8(9) . . . . ?
C10 C6 C7 C1 -178.2(6) . . . . ?
C10 C6 C7 C8 2.0(10) . . . . ?
C10 C11 C12 C13 -4.3(10) . . . . ?
C10 C11 C12 C14 -179.7(6) . . . 8_465 ?
C11 C12 C13 C5 2.2(8) . . . . ?
C13 C5 C6 C7 174.9(5) . . . . ?
C13 C5 C6 C10 -6.5(8) . . . . ?
C14 C12 C13 C5 177.8(5) 8_465 . . . ?
C15 N1 C35 C34 -0.6(7) . . . . ?
C15 C16 C17 O3 178.9(4) . . . . ?
C15 C16 C17 C34 -2.2(7) . . . . ?
C16 C17 C34 C35 2.1(8) . . . . ?
C17 O3 C18 C19 165.9(4) . . . . ?
C17 C34 C35 N1 -0.7(8) . . . . ?
C18 O3 C17 C16 -168.8(4) . . . . ?
C18 O3 C17 C34 12.4(7) . . . . ?
C18 C19 C20 O4 49.4(5) . . . . ?
C18 C19 C31 O6 165.6(4) . . . . ?
C18 C19 C33 O5 42.4(5) . . . . ?
C20 O4 C21 C22 3.5(7) . . . . ?
C20 O4 C21 C30 -178.6(4) . . . . ?
C20 C19 C31 O6 44.3(5) . . . . ?
C20 C19 C33 O5 163.1(4) . . . . ?
C21 O4 C20 C19 163.1(4) . . . . ?
C21 C22 C23 N4 -0.4(8) . . . . ?
C22 C21 C30 C29 -3.5(8) . . . . ?
C23 N4 C29 C30 2.3(8) . . . . ?
C24 N2 C28 C27 3.7(10) . . . . ?
C24 C25 C26 O5 -179.5(5) . . . 3_455 ?
C24 C25 C26 C27 0.8(8) . . . . ?
C25 C26 C27 C28 -1.7(10) . . . . ?
C26 O5 C33 C19 179.8(4) 3_545 . . . ?
C26 C27 C28 N2 -0.6(12) . . . . ?
C28 N2 C24 C25 -4.9(8) . . . . ?
C29 N4 C23 C22 -2.5(8) . . . . ?
C30 C21 C22 C23 3.4(7) . . . . ?
C31 C19 C20 O4 168.1(4) . . . . ?
C31 C19 C33 O5 -74.4(5) . . . . ?
C32 O6 C31 C19 178.2(4) 3 . . . ?
C32 C51 C52 N3 -2.2(9) . . . . ?
C33 C19 C20 O4 -71.0(4) . . . . ?
C33 C19 C31 O6 -75.3(5) . . . . ?
C35 N1 C15 C16 0.4(7) . . . . ?
C36 C37 C38 C39 179.6(4) . . . . ?
C36 C37 C48 C41 -178.6(4) . . . . ?
C37 C38 C39 C40 -0.5(7) . . . . ?
C38 C37 C48 C41 0.8(7) . . . . ?
C38 C39 C40 C41 -0.2(7) . . . . ?
C38 C39 C40 C43 -178.4(5) . . . . ?
C39 C40 C41 S2 -179.4(4) . . . . ?
C39 C40 C41 C48 1.1(8) . . . . ?
C39 C40 C43 C42 178.9(5) . . . . ?
C39 C40 C43 C44 -0.1(9) . . . . ?
C40 C41 C48 C37 -1.4(7) . . . . ?
C40 C43 C44 C45 179.7(6) . . . . ?
C41 S2 C42 C43 -0.4(5) . . . . ?
C41 S2 C42 C47 179.1(6) . . . . ?
C41 C40 C43 C42 0.6(7) . . . . ?
C41 C40 C43 C44 -178.5(6) . . . . ?
C42 S2 C41 C40 0.7(4) . . . . ?
C42 S2 C41 C48 -179.8(5) . . . . ?
C42 C43 C44 C45 0.7(9) . . . . ?
C43 C40 C41 S2 -0.8(6) . . . . ?
C43 C40 C41 C48 179.7(5) . . . . ?
C43 C42 C47 C46 0.0(10) . . . . ?
C43 C44 C45 C46 -0.6(10) . . . . ?
C44 C45 C46 C47 0.3(11) . . . . ?
C44 C45 C46 C53 177.2(7) . . . 6 ?
C45 C46 C47 C42 0.1(10) . . . . ?
C47 C42 C43 C40 -179.5(5) . . . . ?
C47 C42 C43 C44 -0.4(9) . . . . ?
C48 C37 C38 C39 0.1(7) . . . . ?
C49 N3 C52 C51 0.7(8) . . . . ?
C50 C32 C51 C52 2.1(8) . . . . ?
C51 C32 C50 C49 -0.7(7) . . . . ?
C52 N3 C49 C50 0.8(7) . . . . ?
C53 C46 C47 C42 -176.8(7) 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 0.000 0.000 0.000 259.8 88.7 ?
2 -0.198 -0.734 0.250 954.7 298.7 ?
3 0.000 0.000 0.500 259.8 88.7 ?
4 -0.665 -0.883 0.750 954.7 300.7 ?
5 0.080 0.150 0.839 7.2 0.0 ?
6 0.080 0.850 0.339 7.2 0.0 ?
7 0.500 0.500 0.500 259.8 88.6 ?
8 0.500 0.500 0.000 259.8 88.6 ?
9 0.420 0.350 0.161 7.2 0.0 ?
10 0.420 0.650 0.661 7.2 0.0 ?
11 0.580 0.350 0.339 7.2 0.0 ?
12 0.580 0.650 0.839 7.2 0.0 ?
13 0.920 0.150 0.661 7.2 0.0 ?
14 0.920 0.850 0.161 7.2 0.0 ?
