#------------------------------------------------------------------------------
#$Date: 2017-12-10 23:25:27 +0200 (Sun, 10 Dec 2017) $
#$Revision: 204144 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/64/4126413.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_4126413
loop_
_publ_author_name
'Furlong, Brandon J.'
'Katz, Michael J.'
_publ_section_title
;
 Bistable Dithienylethene-Based Metal-Organic Framework Illustrating
 Optically Induced Changes in Chemical Separations.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.7b07856
_journal_year                    2017
_chemical_formula_moiety         'C12.67 H8.60 N7.42 O2.84 S0.50 Zn1.50'
_chemical_formula_sum            'C12.67 H8.6 N7.42 O2.84 S0.5 Zn1.5'
_chemical_formula_weight         424.16
_space_group_crystal_system      hexagonal
_space_group_IT_number           194
_space_group_name_Hall           '-P 6c 2c'
_space_group_name_H-M_alt        'P 63/m m c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            16
_cell_length_a                   27.2188(5)
_cell_length_b                   27.2188(5)
_cell_length_c                   17.0357(8)
_cell_measurement_reflns_used    13383
_cell_measurement_temperature    250.00(10)
_cell_measurement_theta_max      74.9520
_cell_measurement_theta_min      3.7120
_cell_volume                     10930.2(6)
_computing_cell_refinement       'CrystAlis Pro'
_computing_data_collection       'Rigaku Crystal Clear Expert 2.1 SM'
_computing_data_reduction        'CrystAlis Pro'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      250.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9989
_diffrn_measured_fraction_theta_max 0.9906
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -60.00  26.00   0.50   17.50    --  -47.45  37.00   0.00  172
  2  ω    -99.00 -13.00   0.50   63.00    --  -86.25  37.00 -60.00  172
  3  ω   -120.00 -87.00   0.50   17.50    --  -47.45 -77.00   0.00   66
  4  ω   -120.00 -70.00   0.50   17.50    --  -47.45-125.00 -60.00  100
  5  ω   -120.00 -70.00   0.50   17.50    --  -47.45-125.00 -30.00  100
  6  ω     36.00 110.00   0.50   63.00    --  107.75 -99.00 150.00  148
  7  ω     95.00 178.00   0.50   63.00    --  107.75  19.00  90.00  166
  8  ω     92.00 178.00   0.50   63.00    --  107.75 125.00-120.00  172
  9  ω     36.00 110.00   0.50   63.00    --  107.75 -99.00-180.00  148
 10  ω     35.00 121.00   0.50   63.00    --  107.75-125.00 -30.00  172
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0510601000
_diffrn_orient_matrix_UB_12      -0.0487766000
_diffrn_orient_matrix_UB_13      0.0424589000
_diffrn_orient_matrix_UB_21      -0.0122294000
_diffrn_orient_matrix_UB_22      -0.0381285000
_diffrn_orient_matrix_UB_23      -0.0726612000
_diffrn_orient_matrix_UB_31      0.0389101000
_diffrn_orient_matrix_UB_32      -0.0210910000
_diffrn_orient_matrix_UB_33      0.0328915000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_av_sigmaI/netI    0.0553
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            57181
_diffrn_reflns_theta_full        66.4915
_diffrn_reflns_theta_max         77.7792
_diffrn_reflns_theta_min         3.7509
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.226
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44920
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.27b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.031
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal prism'
_exptl_crystal_F_000             3395.166
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.54
_refine_diff_density_min         -0.53
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   3.3025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         2275
_refine_ls_number_restraints     652
_refine_ls_R_factor_all          0.1476
_refine_ls_R_factor_gt           0.1230
_refine_ls_shift/su_max          0.0884982
_refine_ls_shift/su_mean         0.0037717
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.10P)² + 0.00P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.4100
_refine_ls_wR_factor_gt          0.3719
_refine_ls_wR_factor_ref         0.3664
_reflns_limit_h_max              0
_reflns_limit_h_min              -17
_reflns_limit_k_max              34
_reflns_limit_k_min              0
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_gt                2518
_reflns_threshold_expression     I>2.0σ(I)
_oxford_refine_ls_r_factor_ref   0.1190
_oxford_refine_ls_scale          0.375(2)
_oxford_reflns_number_all        4211
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_cod_data_source_file            ja7b07856_si_002.cif
_cod_data_source_block           PSZ-1_isotropic
_cod_original_formula_sum        'C12.67 H8.60 N7.42 O2.84 S0.50 Zn1.50'
_cod_database_code               4126413
#BEGIN Tags that were not found in dictionaries:
_cell_oxdiff_length_a            27.2168(6)
_cell_oxdiff_length_b            27.1942(7)
_cell_oxdiff_length_c            17.0499(4)
_cell_oxdiff_angle_alpha         90.062(2)
_cell_oxdiff_angle_beta          89.973(2)
_cell_oxdiff_angle_gamma         119.985(2)
_cell_oxdiff_volume              10930.2(4)
_cell_oxdiff_measurement_reflns_used 13383
_oxdiff_exptl_absorpt_empirical_full_min 0.748
_oxdiff_exptl_absorpt_empirical_full_max 1.700
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_oxdiff_ac3_digest_frames
;
010a05eeebc61c3b61b2e16166c56a50c701416da94
;
_diffrn_oxdiff_ac3_digest_hkl
;
0133d96d2333189eb5eddd101e5ae39350442e
;
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_theta     66.49
_reflns_odcompleteness_iscentric 1
_chemical_oxdiff_formula         ZnN9C24H24O2S2
#END Tags that were not found in dictionaries
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
3 x-y,x,z+1/2
4 -x+y,-x,-z+1/2
5 -y,x-y,z
6 y,-x+y,-z
7 -x,-y,z+1/2
8 x,y,-z+1/2
9 -x+y,-x,z
10 x-y,x,-z
11 y,-x+y,z+1/2
12 -y,x-y,-z+1/2
13 -x+y,y,z
14 x-y,-y,-z
15 y,x,z+1/2
16 -y,-x,-z+1/2
17 x,x-y,z
18 -x,-x+y,-z
19 x-y,-y,z+1/2
20 -x+y,y,-z+1/2
21 -y,-x,z
22 y,x,-z
23 -x,-x+y,z+1/2
24 x,x-y,-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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_group
Zn1 Zn 0.55463(4) 0.66780(3) 0.42927(8) 0.1026 1.0000 Uani . . . .
N31 N 0.5752(3) 0.6712(3) 0.3125(5) 0.1566 1.0000 Uani D . . .
N32 N 0.4953(4) 0.6687(5) 0.2500 0.1448 1.0000 Uani DS T . .
O32 O 0.4749(3) 0.6677(3) 0.3135(4) 0.1599 1.0000 Uani D . . .
C31 C 0.5497(4) 0.6716(4) 0.2500 0.1579 1.0000 Uani DS T . .
C32 C 0.6249(4) 0.6720(4) 0.2897(3) 0.2021 1.0000 Uani D . . .
N41 N 0.4816(2) 0.6008(2) 0.4619(3) 0.1162 1.0000 Uani D U . .
N42 N 0.4730(2) 0.5270(2) 0.3832(6) 0.1069 0.515(3) Uani DS TU P 1
O42 O 0.5226(3) 0.5586(4) 0.3634(5) 0.1306 0.515(3) Uani D . P 1
C41 C 0.4497(2) 0.5503(2) 0.4366(6) 0.0977 0.515(3) Uani DS TU P 1
C42 C 0.4425(2) 0.6071(3) 0.5111(5) 0.1249 0.515(3) Uani D U P 1
C43 C 0.4712(2) 0.5785(2) 0.5393(6) 0.1179 0.485(3) Uani D U P 2
C44 C 0.43850(19) 0.56150(19) 0.4265(10) 0.1150 0.485(3) Uani DS TU P 2
N11 N 0.5520(2) 0.7340(2) 0.4662(3) 0.1258 1.0000 Uani D U . .
N12 N 0.6222(6) 0.8111(3) 0.4093(7) 0.1106 0.375(3) Uani DS TU P 3
O12 O 0.6404(5) 0.7794(5) 0.3957(6) 0.1256 0.375(3) Uani D . P 3
C11 C 0.5698(6) 0.7849(3) 0.4503(7) 0.1144 0.375(3) Uani DS TU P 3
C12 C 0.5019(4) 0.7260(3) 0.5042(4) 0.1353 0.375(3) Uani D U P 3
C13 C 0.5708(3) 0.7605(2) 0.5413(6) 0.1418 0.625(3) Uani D U P 4
C14 C 0.5464(4) 0.7732(2) 0.4344(9) 0.1163 0.625(3) Uani DS TU P 4
N21 N 0.6177(2) 0.66043(18) 0.4746(3) 0.1220 1.0000 Uani D U . .
C21 C 0.6129(3) 0.6159(3) 0.5093(5) 0.1127 0.5000 Uani D U . .
C22 C 0.6769(3) 0.6970(3) 0.4639(4) 0.1311 0.5000 Uani D U . .
C23 C 0.7029(2) 0.6706(2) 0.4949(5) 0.1249 0.5000 Uani D U . .
C24 C 0.7022(4) 0.7533(3) 0.4226(4) 8.2041(12) 0.2222(16) Uiso D . P 5
C25 C 0.6793(5) 0.7650(6) 0.3465(5) 8.2219(12) 0.2222(16) Uiso D . P 5
C26 C 0.7558(4) 0.8081(4) 0.4467(5) 8.2336(12) 0.2222(16) Uiso D . P 5
S27 S 0.7615(5) 0.8487(4) 0.3860(6) 8.2598(12) 0.2222(16) Uiso D . P 5
C28 C 0.7184(6) 0.8274(6) 0.3242(5) 8.2360(12) 0.2222(16) Uiso D . P 5
C29 C 0.7794(6) 0.7977(8) 0.5208(6) 8.2334(12) 0.2222(16) Uiso D . P 5
C30 C 0.6966(9) 0.8400(9) 0.250000(9) 8.2337(12) 0.2222(16) Uiso DS . P 5
C241 C 0.7654(2) 0.6908(3) 0.4997(5) 8.1609(12) 0.2222(16) Uiso D . P 6
C251 C 0.8003(3) 0.7044(4) 0.5756(7) 8.1699(12) 0.2222(16) Uiso D . P 6
C261 C 0.8053(4) 0.7019(4) 0.4301(7) 8.1705(12) 0.2222(16) Uiso D . P 6
S271 S 0.8604(2) 0.7208(4) 0.4672(11) 8.1681(12) 0.2222(16) Uiso DS . P 6
C281 C 0.86187(19) 0.7237(4) 0.5530(10) 8.1718(12) 0.2222(16) Uiso DS . P 6
C291 C 0.7720(8) 0.6890(4) 0.3548(7) 8.1811(12) 0.2222(16) Uiso D . P 6
C301 C 0.8970(7) 0.7372(4) 0.6266(14) 8.1787(12) 0.2222(16) Uiso D . P 6
H321 H 0.6525 0.6725 0.3244 0.2446 1.0000 Uiso R . . .
H421 H 0.4504 0.6406 0.5386 0.1452 0.515(3) Uiso R . P 1
H431 H 0.4958 0.5953 0.5829 0.1420 0.485(3) Uiso R . P 2
H441 H 0.4354 0.5646 0.3714 0.1404 0.485(3) Uiso RS . P 2
H121 H 0.4734 0.6911 0.5259 0.1729 0.375(3) Uiso R . P 3
H131 H 0.5827 0.7459 0.5833 0.1737 0.625(3) Uiso R . P 4
H141 H 0.5342 0.7671 0.3812 0.1491 0.625(3) Uiso RS . P 4
H211 H 0.5775 0.5857 0.5268 0.1367 0.5000 Uiso R . . .
H251 H 0.6427 0.7417 0.3248 8.2798(12) 0.0801(16) Uiso R . P 5
H2511 H 0.7924 0.7061 0.6295 8.2146(12) 0.0801(16) Uiso R . P 6
H2911 H 0.7969 0.6943 0.3125 8.2373(12) 0.0801(16) Uiso R . P 6
H2912 H 0.7548 0.7115 0.3465 8.2373(12) 0.0801(16) Uiso R . P 6
H2913 H 0.7435 0.6501 0.3578 8.2373(12) 0.0801(16) Uiso R . P 6
H3011 H 0.9299 0.7461 0.5965 8.2265(12) 0.0801(16) Uiso R . P 6
H3012 H 0.9023 0.7703 0.6527 8.2265(12) 0.0801(16) Uiso R . P 6
H3013 H 0.8909 0.7090 0.6643 8.2265(12) 0.0801(16) Uiso R . P 6
H301 H 0.7283 0.8761 0.2383 8.3218(12) 0.0801(16) Uiso R . P 5
H302 H 0.6647 0.8441 0.2617 8.3218(12) 0.0801(16) Uiso R . P 5
H303 H 0.6883 0.8156 0.2061 8.3218(12) 0.0801(16) Uiso R . P 5
H291 H 0.8158 0.8309 0.5210 8.3159(12) 0.0801(16) Uiso R . P 5
H292 H 0.7608 0.7949 0.5692 8.3159(12) 0.0801(16) Uiso R . P 5
H293 H 0.7835 0.7653 0.5141 8.3159(12) 0.0801(16) Uiso R . P 5
H221 H 0.6943 0.7325 0.4377 0.1582 0.2778(16) Uiso R . P .
H231 H 0.7424 0.6832 0.4928 0.1492 0.2778(16) Uiso R . P .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.3331 0.5567 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Zn -1.5491 0.6778 14.0743 3.2655 7.0318 0.2333 5.1652 10.3163 2.4100 58.7097
1.3041 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N31 . Zn1 N41 . 115.8(3) yes
N31 . Zn1 N11 . 114.1(2) yes
N41 . Zn1 N11 . 106.1(2) yes
N31 . Zn1 N21 . 98.7(3) yes
N41 . Zn1 N21 . 108.49(18) yes
N11 . Zn1 N21 . 113.7(2) yes
Zn1 . N31 C31 . 132.1(6) yes
Zn1 . N31 C32 . 120.6(5) yes
C31 . N31 C32 . 107.3(9) yes
O32 8_555 N32 O32 . 126.7(11) yes
O32 8_555 N32 C31 . 116.7(6) yes
O32 . N32 C31 . 116.7(6) yes
N32 . C31 N31 . 123.3(5) yes
N32 . C31 N31 8_555 123.3(5) yes
N31 . C31 N31 8_555 113.2(11) yes
N31 . C32 C32 8_555 106.1(4) yes
N31 . C32 H321 . 125.4 no
C32 8_555 C32 H321 . 128.5 no
Zn1 . N41 C41 . 136.2(6) yes
Zn1 . N41 C42 . 120.9(3) yes
C41 . N41 C42 . 100.5(7) yes
O42 21_665 N42 O42 . 127.8(15) yes
O42 21_665 N42 C41 . 116.1(7) yes
O42 . N42 C41 . 116.1(7) yes
N42 . C41 N41 . 118.6(6) yes
N42 . C41 N41 21_665 118.6(6) yes
N41 . C41 N41 21_665 122.5(11) yes
N41 . C42 C42 21_665 108.1(3) yes
N41 . C42 H421 . 125.5 no
C42 21_665 C42 H421 . 126.4 no
N41 . C43 C43 21_665 108.2(3) yes
N41 . C43 H431 . 125.4 no
C43 21_665 C43 H431 . 126.4 no
N41 . C44 N41 21_665 123.0(15) yes
N41 . C44 H441 . 118.5 no
N41 21_665 C44 H441 . 118.5 no
Zn1 . N11 C11 . 141.8(7) yes
Zn1 . N11 C12 . 118.8(4) yes
C11 . N11 C12 . 94.5(9) yes
O12 17_565 N12 O12 . 132.6(19) yes
O12 17_565 N12 C11 . 113.7(10) yes
O12 . N12 C11 . 113.7(10) yes
N12 . C11 N11 . 113.5(7) yes
N12 . C11 N11 17_565 113.5(7) yes
N11 . C11 N11 17_565 132.9(15) yes
N11 . C12 C12 17_565 109.0(3) yes
N11 . C12 H121 . 124.7 no
C12 17_565 C12 H121 . 126.3 no
N11 . C13 C13 17_565 109.0(3) yes
N11 . C13 H131 . 124.9 no
C13 17_565 C13 H131 . 126.1 no
N11 . C14 N11 17_565 127.9(14) yes
N11 . C14 H141 . 116.0 no
N11 17_565 C14 H141 . 116.0 no
C23 22_556 N21 C21 22_556 104.6(5) yes
C23 22_556 N21 Zn1 . 129.6(4) yes
C21 22_556 N21 Zn1 . 125.5(4) yes
C23 22_556 N21 C21 . 100.4(5) yes
C21 22_556 N21 C21 . 15.4(8) yes
Zn1 . N21 C21 . 125.9(4) yes
C23 22_556 N21 C22 . 31.0(4) yes
C21 22_556 N21 C22 . 100.9(5) yes
Zn1 . N21 C22 . 128.0(4) yes
C21 . N21 C22 . 105.1(5) yes
H211 22_556 C21 N21 22_556 109.6 no
H211 22_556 C21 N21 . 109.4 no
N21 22_556 C21 N21 . 115.5(6) yes
H211 22_556 C21 H211 . 56.7 no
N21 22_556 C21 H211 . 121.8 no
N21 . C21 H211 . 122.5 no
N21 . C22 C23 . 107.1(5) yes
N21 . C22 C24 . 123.8(5) yes
C23 . C22 C24 . 129.2(5) yes
N21 . C22 H221 . 126.0 no
C23 . C22 H221 . 126.8 no
C24 . C22 H221 . 2.4 no
C23 22_556 C23 N21 22_556 97.5(4) yes
C23 22_556 C23 C22 . 29.6(5) yes
N21 22_556 C23 C22 . 107.8(5) yes
C23 22_556 C23 C241 . 130.6(4) yes
N21 22_556 C23 C241 . 123.3(5) yes
C22 . C23 C241 . 128.9(5) yes
C23 22_556 C23 H231 . 131.8 no
N21 22_556 C23 H231 . 125.4 no
C22 . C23 H231 . 126.6 no
C241 . C23 H231 . 5.2 no
C22 . C24 C25 . 125.3(6) yes
C22 . C24 C26 . 126.6(6) yes
C25 . C24 C26 . 108.0(4) yes
C22 . C24 H221 . 4.0 no
C25 . C24 H221 . 127.4 no
C26 . C24 H221 . 124.2 no
C24 . C25 C28 . 108.0(4) yes
C24 . C25 H251 . 126.0 no
C28 . C25 H251 . 124.0 no
C24 . C26 H293 22_556 88.1 no
C24 . C26 C29 22_556 99.4(6) yes
H293 22_556 C26 C29 22_556 27.2 no
C24 . C26 S27 . 103.7(4) yes
H293 22_556 C26 S27 . 161.9 no
C29 22_556 C26 S27 . 135.1(8) yes
C24 . C26 C29 . 109.2(7) yes
H293 22_556 C26 C29 . 25.3 no
C29 22_556 C26 C29 . 39.0(7) yes
S27 . C26 C29 . 147.1(8) yes
C28 17_565 S27 C26 . 145.4(6) yes
C28 17_565 S27 C28 . 49.7(6) yes
C26 . S27 C28 . 116.5(5) yes
C25 . C28 H301 24_565 132.0 no
C25 . C28 H303 8_555 74.9 no
H301 24_565 C28 H303 8_555 66.2 no
C25 . C28 C30 17_565 118.5(7) yes
H301 24_565 C28 C30 17_565 31.3 no
H303 8_555 C28 C30 17_565 43.6 no
C25 . C28 S27 17_565 137.3(5) yes
H301 24_565 C28 S27 17_565 89.0 no
H303 8_555 C28 S27 17_565 123.6 no
C30 17_565 C28 S27 17_565 89.4(8) yes
C25 . C28 S27 . 103.6(4) yes
H301 24_565 C28 S27 . 119.9 no
H303 8_555 C28 S27 . 168.5 no
C30 17_565 C28 S27 . 136.7(8) yes
S27 17_565 C28 S27 . 50.1(5) yes
C25 . C28 C30 . 109.0(7) yes
H301 24_565 C28 C30 . 31.0 no
H303 8_555 C28 C30 . 36.1 no
C30 17_565 C28 C30 . 13.5(9) yes
S27 17_565 C28 C30 . 102.5(6) yes
S27 . C28 C30 . 147.3(8) yes
C26 . C29 C26 22_556 138.9(8) yes
C26 . C29 H293 22_556 40.0 no
C26 22_556 C29 H293 22_556 101.8 no
C26 . C29 C29 22_556 83.1(11) yes
C26 22_556 C29 C29 22_556 58.0(9) yes
H293 22_556 C29 C29 22_556 57.6 no
C26 . C29 H291 . 99.5 no
C26 22_556 C29 H291 . 91.4 no
H293 22_556 C29 H291 . 123.1 no
C29 22_556 C29 H291 . 86.6 no
C26 . C29 H292 . 118.9 no
C26 22_556 C29 H292 . 93.7 no
H293 22_556 C29 H292 . 124.3 no
C29 22_556 C29 H292 . 148.5 no
H291 . C29 H292 . 109.5 no
C26 . C29 H293 . 109.4 no
C26 22_556 C29 H293 . 30.8 no
H293 22_556 C29 H293 . 71.0 no
C29 22_556 C29 H293 . 39.1 no
H291 . C29 H293 . 109.5 no
H292 . C29 H293 . 109.5 no
C28 8_555 C30 C28 . 114.0(9) yes
C28 8_555 C30 H302 8_555 109.8 no
C28 . C30 H302 8_555 133.6 no
C28 8_555 C30 H301 8_555 98.9 no
C28 . C30 H301 8_555 78.6 no
H302 8_555 C30 H301 8_555 109.5 no
C28 8_555 C30 H303 8_555 119.0 no
C28 . C30 H303 8_555 33.2 no
H302 8_555 C30 H303 8_555 109.5 no
H301 8_555 C30 H303 8_555 109.5 no
C28 8_555 C30 H303 24_565 152.3 no
C28 . C30 H303 24_565 83.8 no
H302 8_555 C30 H303 24_565 63.0 no
H301 8_555 C30 H303 24_565 62.5 no
H303 8_555 C30 H303 24_565 87.7 no
C28 8_555 C30 H303 17_565 83.8 no
C28 . C30 H303 17_565 152.3 no
H302 8_555 C30 H303 17_565 45.5 no
H301 8_555 C30 H303 17_565 77.7 no
H303 8_555 C30 H303 17_565 153.2 no
C28 8_555 C30 C28 17_565 140.5(12) yes
C28 . C30 C28 17_565 63.7(8) yes
H302 8_555 C30 C28 17_565 91.5 no
H301 8_555 C30 C28 17_565 41.8 no
H303 8_555 C30 C28 17_565 81.5 no
C28 8_555 C30 C28 24_565 63.7(8) yes
C28 . C30 C28 24_565 140.5(12) yes
H302 8_555 C30 C28 24_565 73.9 no
H301 8_555 C30 C28 24_565 63.8 no
H303 8_555 C30 C28 24_565 173.3 no
C28 8_555 C30 H302 24_565 93.6 no
C28 . C30 H302 24_565 119.2 no
H302 8_555 C30 H302 24_565 42.1 no
H301 8_555 C30 H302 24_565 151.5 no
H303 8_555 C30 H302 24_565 86.0 no
C28 8_555 C30 H302 17_565 119.2 no
C28 . C30 H302 17_565 93.6 no
H302 8_555 C30 H302 17_565 50.5 no
H301 8_555 C30 H302 17_565 140.6 no
H303 8_555 C30 H302 17_565 62.0 no
C28 8_555 C30 H301 17_565 53.4 no
C28 . C30 H301 17_565 80.3 no
H302 8_555 C30 H301 17_565 141.2 no
H301 8_555 C30 H301 17_565 51.4 no
H303 8_555 C30 H301 17_565 108.9 no
C28 8_555 C30 H301 . 78.6 no
C28 . C30 H301 . 98.9 no
H302 8_555 C30 H301 . 104.2 no
H301 8_555 C30 H301 . 24.2 no
H303 8_555 C30 H301 . 131.7 no
C28 8_555 C30 H302 . 133.6 no
C28 . C30 H302 . 109.8 no
H302 8_555 C30 H302 . 24.1 no
H301 8_555 C30 H302 . 104.2 no
H303 8_555 C30 H302 . 90.2 no
C28 8_555 C30 H303 . 33.2 no
C28 . C30 H303 . 119.0 no
H302 8_555 C30 H303 . 90.2 no
H301 8_555 C30 H303 . 131.7 no
H303 8_555 C30 H303 . 104.0 no
H303 24_565 C30 H303 17_565 72.6 no
H303 24_565 C30 C28 17_565 28.8 no
H303 17_565 C30 C28 17_565 88.9 no
H303 24_565 C30 C28 24_565 88.9 no
H303 17_565 C30 C28 24_565 28.8 no
C28 17_565 C30 C28 24_565 92.7(13) yes
H303 24_565 C30 H302 24_565 95.6 no
H303 17_565 C30 H302 24_565 78.3 no
C28 17_565 C30 H302 24_565 122.8 no
C28 24_565 C30 H302 24_565 100.1 no
H303 24_565 C30 H302 17_565 78.3 no
H303 17_565 C30 H302 17_565 95.6 no
C28 17_565 C30 H302 17_565 100.1 no
C28 24_565 C30 H302 17_565 122.8 no
H302 24_565 C30 H302 17_565 29.4 no
H303 24_565 C30 H301 17_565 113.8 no
H303 17_565 C30 H301 17_565 95.8 no
C28 17_565 C30 H301 17_565 89.1 no
C28 24_565 C30 H301 17_565 67.3 no
H302 24_565 C30 H301 17_565 147.0 no
H303 24_565 C30 H301 . 77.7 no
H303 17_565 C30 H301 . 62.5 no
C28 17_565 C30 H301 . 63.8 no
C28 24_565 C30 H301 . 41.8 no
H302 24_565 C30 H301 . 140.6 no
H303 24_565 C30 H302 . 45.5 no
H303 17_565 C30 H302 . 63.0 no
C28 17_565 C30 H302 . 73.9 no
C28 24_565 C30 H302 . 91.5 no
H302 24_565 C30 H302 . 50.5 no
H303 24_565 C30 H303 . 153.2 no
H303 17_565 C30 H303 . 87.7 no
C28 17_565 C30 H303 . 173.3 no
C28 24_565 C30 H303 . 81.5 no
H302 24_565 C30 H303 . 62.0 no
H302 17_565 C30 H301 17_565 165.5 no
H302 17_565 C30 H301 . 151.5 no
H301 17_565 C30 H301 . 43.0 no
H302 17_565 C30 H302 . 42.1 no
H301 17_565 C30 H302 . 152.5 no
H301 . C30 H302 . 109.5 no
H302 17_565 C30 H303 . 86.0 no
H301 17_565 C30 H303 . 85.5 no
H301 . C30 H303 . 109.5 no
H302 . C30 H303 . 109.5 no
C23 . C241 C251 . 125.7(5) yes
C23 . C241 C261 . 126.2(5) yes
C251 . C241 C261 . 108.2(4) yes
C23 . C241 H231 . 8.8 no
C251 . C241 H231 . 134.5 no
C261 . C241 H231 . 117.4 no
C241 . C251 H3011 13_655 114.6 no
C241 . C251 C281 . 108.0(4) yes
H3011 13_655 C251 C281 . 85.7 no
C241 . C251 H2511 . 134.3 no
H3011 13_655 C251 H2511 . 66.5 no
C281 . C251 H2511 . 117.4 no
C241 . C261 S271 . 103.6(4) yes
C241 . C261 C291 . 109.1(7) yes
S271 . C261 C291 . 147.3(7) yes
C261 . S271 C261 13_655 116.1(10) yes
C261 . S271 C281 . 116.5(4) yes
C261 13_655 S271 C281 . 116.5(4) yes
C251 . C281 C251 13_655 134.2(10) yes
C251 . C281 C301 13_655 51.7(8) yes
C251 13_655 C281 C301 13_655 109.1(7) yes
C251 . C281 S271 . 103.7(4) yes
C251 13_655 C281 S271 . 103.7(4) yes
C301 13_655 C281 S271 . 147.2(7) yes
C251 . C281 C301 . 109.1(7) yes
C251 13_655 C281 C301 . 51.7(8) yes
C301 13_655 C281 C301 . 61.8(14) yes
S271 . C281 C301 . 147.2(7) yes
C261 . C291 H2911 . 108.1 no
C261 . C291 H2912 . 114.2 no
H2911 . C291 H2912 . 109.5 no
C261 . C291 H2913 . 106.0 no
H2911 . C291 H2913 . 109.5 no
H2912 . C291 H2913 . 109.5 no
C301 13_655 C301 C281 . 59.1(7) yes
C301 13_655 C301 H2511 13_655 140.1 no
C281 . C301 H2511 13_655 107.2 no
C301 13_655 C301 H3011 . 144.4 no
C281 . C301 H3011 . 90.9 no
H2511 13_655 C301 H3011 . 62.7 no
C301 13_655 C301 H3012 . 71.1 no
C281 . C301 H3012 . 113.3 no
H2511 13_655 C301 H3012 . 138.9 no
H3011 . C301 H3012 . 109.5 no
C301 13_655 C301 H3013 . 103.2 no
C281 . C301 H3013 . 122.2 no
H2511 13_655 C301 H3013 . 49.2 no
H3011 . C301 H3013 . 109.5 no
H3012 . C301 H3013 . 109.5 no
C21 22_556 H211 C21 . 17.0 no
C301 13_655 H2511 C251 . 78.0 no
C251 13_655 H3011 C301 . 82.7 no
H301 17_565 H301 H301 24_565 31.4 no
H301 17_565 H301 C28 24_565 116.3 no
H301 24_565 H301 C28 24_565 146.6 no
H301 17_565 H301 C30 . 54.5 no
H301 24_565 H301 C30 . 52.8 no
C28 24_565 H301 C30 . 106.9 no
H301 17_565 H301 H301 8_555 90.0 no
H301 24_565 H301 H301 8_555 58.6 no
C28 24_565 H301 H301 8_555 151.1 no
C30 . H301 H301 8_555 77.9 no
H301 17_565 H301 C30 17_565 82.5 no
H301 24_565 H301 C30 17_565 75.8 no
C28 24_565 H301 C30 17_565 95.7 no
C30 . H301 C30 17_565 28.0 no
H301 8_555 H301 C30 17_565 75.2 no
H302 17_565 H302 H302 24_565 31.8 no
H302 17_565 H302 C30 . 55.0 no
H302 24_565 H302 C30 . 53.3 no
H302 17_565 H302 H302 8_555 90.0 no
H302 24_565 H302 H302 8_555 58.2 no
C30 . H302 H302 8_555 77.9 no
H302 17_565 H302 C30 24_565 83.0 no
H302 24_565 H302 C30 24_565 76.3 no
C30 . H302 C30 24_565 28.0 no
H302 8_555 H302 C30 24_565 75.3 no
C30 . H303 C30 24_565 16.8 no
C30 . H303 C28 8_555 110.7 no
C30 24_565 H303 C28 8_555 107.5 no
C26 22_556 H293 C29 . 122.0 no
C26 22_556 H293 C29 22_556 114.6 no
C29 . H293 C29 22_556 83.3 no
C22 . H221 C24 . 173.6 no
C23 . H231 C241 . 166.0 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zn1 N31 . 2.056(9) yes
Zn1 N41 . 1.991(6) yes
Zn1 N11 . 1.943(5) yes
Zn1 N21 . 1.982(5) yes
N31 C31 . 1.275(7) yes
N31 C32 . 1.397(7) yes
N32 O32 8_555 1.210(6) yes
N32 O32 . 1.210(6) yes
N32 C31 . 1.440(8) yes
C32 C32 8_555 1.353(9) yes
C32 H321 . 0.950 no
N41 C41 . 1.278(6) yes
N41 C42 . 1.431(8) yes
N42 O42 21_665 1.231(7) yes
N42 O42 . 1.231(7) yes
N42 C41 . 1.425(8) yes
C42 C42 21_665 1.352(9) yes
C42 H421 . 0.950 no
C43 C43 21_665 1.352(9) yes
C43 H431 . 0.950 no
C44 H441 . 0.950 no
N11 C11 . 1.248(7) yes
N11 C12 . 1.425(8) yes
N12 O12 17_565 1.212(7) yes
N12 O12 . 1.212(7) yes
N12 C11 . 1.420(9) yes
C12 C12 17_565 1.360(9) yes
C12 H121 . 0.950 no
C13 C13 17_565 1.356(8) yes
C13 H131 . 0.950 no
C14 H141 . 0.950 no
N21 C23 22_556 1.421(6) yes
N21 C21 22_556 1.298(7) yes
N21 C21 . 1.296(7) yes
N21 C22 . 1.419(6) yes
C21 H211 22_556 1.117 no
C21 H211 . 0.950 no
C22 C23 . 1.343(6) yes
C22 C24 . 1.505(6) yes
C22 H221 . 0.950 no
C23 C23 22_556 1.534(13) yes
C23 C241 . 1.505(6) yes
C23 H231 . 0.950 no
C24 C25 . 1.539(7) yes
C24 C26 . 1.531(7) yes
C24 H221 . 0.557 no
C25 C28 . 1.534(8) yes
C25 H251 . 0.950 no
C26 H293 22_556 1.066 no
C26 C29 22_556 1.764(18) yes
C26 S27 . 1.464(7) yes
C26 C29 . 1.507(7) yes
S27 C28 17_565 2.270(14) yes
S27 C28 . 1.462(7) yes
C28 H301 24_565 1.216 no
C28 H303 8_555 0.883 no
C28 C30 17_565 1.747(17) yes
C28 C30 . 1.508(7) yes
C29 H293 22_556 0.709 no
C29 C29 22_556 1.117(19) yes
C29 H291 . 0.950 no
C29 H292 . 0.950 no
C29 H293 . 0.950 no
C30 H302 8_555 0.950 no
C30 H301 8_555 0.950 no
C30 H303 8_555 0.950 no
C30 H303 24_565 1.265 no
C30 H303 17_565 1.265 no
C30 H302 24_565 0.784 no
C30 H302 17_565 0.784 no
C30 H301 17_565 0.780 no
C30 H301 . 0.950 no
C30 H302 . 0.950 no
C30 H303 . 0.950 no
C241 C251 . 1.536(7) yes
C241 C261 . 1.533(7) yes
C241 H231 . 0.566 no
C251 H3011 13_655 1.054 no
C251 C281 . 1.534(7) yes
C251 H2511 . 0.950 no
C261 S271 . 1.463(6) yes
C261 C291 . 1.507(7) yes
S271 C281 . 1.463(7) yes
C281 C301 13_655 1.507(7) yes
C281 C301 . 1.507(7) yes
C291 H2911 . 0.950 no
C291 H2912 . 0.950 no
C291 H2913 . 0.950 no
C301 C301 13_655 1.55(3) yes
C301 H2511 13_655 1.143 no
C301 H3011 . 0.950 no
C301 H3012 . 0.950 no
C301 H3013 . 0.950 no
H301 H301 17_565 0.653 no
H301 H301 24_565 0.766 no
H301 H301 8_555 0.399 no
H302 H302 17_565 0.641 no
H302 H302 24_565 0.754 no
H302 H302 8_555 0.397 no
