#------------------------------------------------------------------------------
#$Date: 2017-12-10 23:25:27 +0200 (Sun, 10 Dec 2017) $
#$Revision: 204144 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/64/4126414.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_4126414
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         'C9.69 H8.32 N7.43 O2.86 S0.09 Zn1.50'
_chemical_formula_sum            'C9.69 H8.32 N7.43 O2.86 S0.09 Zn1.5'
_chemical_formula_weight         375.69
_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    1.893
_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    0.913
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal prism'
_exptl_crystal_F_000             3005.685
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.49
_refine_diff_density_min         -0.59
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0152
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         3394
_refine_ls_number_restraints     347
_refine_ls_R_factor_all          0.1379
_refine_ls_R_factor_gt           0.1143
_refine_ls_shift/su_max          0.6778872
_refine_ls_shift/su_mean         0.0381631
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 12.2 19.7 12.0 5.21 1.41 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1974
_refine_ls_wR_factor_gt          0.1393
_refine_ls_wR_factor_ref         0.1581
_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   0.1274
_oxford_refine_ls_scale          0.387(2)
_oxford_reflns_number_all        4211
_oxford_reflns_threshold_expression_ref I>0.5\s(I)
_cod_data_source_file            ja7b07856_si_002.cif
_cod_data_source_block           PSZ-1_anisotropic
_cod_original_formula_sum        'C9.69 H8.32 N7.43 O2.86 S0.09 Zn1.50'
_cod_database_code               4126414
#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 0.55456(3) 0.66778(2) 0.42901(5) 0.1036 1.0000 Uani . . . .
N31 N 0.5755(3) 0.6707(2) 0.3128(5) 0.1569 1.0000 Uani D . . .
N32 N 0.4956(3) 0.6680(3) 0.2500 0.1269 1.0000 Uani DS T . .
O32 O 0.4756(2) 0.6673(2) 0.3111(3) 0.1492 1.0000 Uani D . . .
C31 C 0.5509(3) 0.6708(3) 0.2500 0.1225 1.0000 Uani DS T . .
C32 C 0.6258(3) 0.6725(3) 0.2902(3) 0.1786 1.0000 Uani D . . .
N41 N 0.48212(17) 0.60041(16) 0.4622(3) 0.1159 1.0000 Uani D U . .
N42 N 0.47405(18) 0.52595(18) 0.3841(5) 0.1091 0.480(7) Uani DS TU P 1
O42 O 0.5227(3) 0.5563(3) 0.3651(5) 0.1250 0.480(7) Uani D . P 1
C41 C 0.4499(2) 0.5501(2) 0.4371(6) 0.0957 0.480(7) Uani DS TU P 1
C42 C 0.4427(2) 0.6077(2) 0.5096(5) 0.1233 0.480(7) Uani D U P 1
C43 C 0.4724(2) 0.5782(2) 0.5403(5) 0.1214 0.520(7) Uani D U P 2
C44 C 0.43968(19) 0.56032(19) 0.4279(9) 0.1111 0.520(7) Uani DS TU P 2
N11 N 0.55094(19) 0.73430(17) 0.4666(3) 0.1316 1.0000 Uani D U . .
N12 N 0.6211(5) 0.8106(2) 0.4088(6) 0.1117 0.427(8) Uani DS TU P 3
O12 O 0.6419(3) 0.7826(3) 0.3941(5) 0.1276 0.427(8) Uani D . P 3
C11 C 0.5675(5) 0.7838(3) 0.4496(6) 0.1130 0.427(8) Uani DS TU P 3
C12 C 0.4991(4) 0.7241(3) 0.5043(4) 0.1434 0.427(8) Uani D U P 3
C13 C 0.5728(3) 0.7611(2) 0.5412(5) 0.1425 0.573(8) Uani D U P 4
C14 C 0.5445(4) 0.7722(2) 0.4336(8) 0.1242 0.573(8) Uani DS TU P 4
N21 N 0.61706(16) 0.66045(14) 0.4755(3) 0.1239 1.0000 Uani D U . .
C21 C 0.6139(3) 0.6169(3) 0.5097(5) 0.1072 0.5000 Uani D U . .
C22 C 0.6755(3) 0.6965(3) 0.4620(5) 0.1375 0.5000 Uani D U . .
C23 C 0.7025(2) 0.6692(2) 0.4924(5) 0.1305 0.5000 Uani D U . .
C24 C 0.7019(4) 0.7516(3) 0.4193(4) 0.1593 0.042(4) Uani D . P 5
C25 C 0.6776(6) 0.7641(6) 0.3466(6) 0.1604 0.042(4) Uani D . P 5
C26 C 0.7583(4) 0.8036(4) 0.4376(6) 0.1904 0.042(4) Uani D . P 5
S27 S 0.7693(6) 0.8498(4) 0.3773(8) 0.2367 0.042(4) Uani D . P 5
C28 C 0.7186(8) 0.8243(7) 0.3211(6) 0.1695 0.042(4) Uani D . P 5
C29 C 0.7852(7) 0.7945(9) 0.5080(7) 0.2033 0.042(4) Uani D . P 5
C30 C 0.6974(12) 0.8401(11) 0.250000(10) 0.1637 0.042(4) Uani DS T P 5
C241 C 0.7646(2) 0.6904(3) 0.4912(6) 0.1494 0.042(4) Uani D . P 6
C251 C 0.8035(4) 0.7062(4) 0.5614(8) 0.1566 0.042(4) Uani D . P 6
C261 C 0.8001(4) 0.7012(4) 0.4176(8) 0.1673 0.042(4) Uani D . P 6
S271 S 0.8618(2) 0.7236(4) 0.4418(11) 0.1512 0.042(4) Uani DS T P 6
C281 C 0.8632(2) 0.7263(4) 0.5317(11) 0.1618 0.042(4) Uani DS T P 6
C291 C 0.7644(8) 0.6868(5) 0.3457(8) 0.2109 0.042(4) Uani D . P 6
C301 C 0.9041(7) 0.7423(4) 0.5979(16) 0.1602 0.042(4) Uani D . P 6
H321 H 0.6534 0.6730 0.3249 0.2446 1.0000 Uiso R . . .
H421 H 0.4506 0.6412 0.5372 0.1452 0.480(7) Uiso R . P 1
H431 H 0.4970 0.5951 0.5839 0.1420 0.520(7) Uiso R . P 2
H441 H 0.4366 0.5634 0.3728 0.1404 0.520(7) Uiso RS . P 2
H121 H 0.4706 0.6892 0.5260 0.1729 0.427(8) Uiso R . P 3
H131 H 0.5848 0.7465 0.5831 0.1737 0.573(8) Uiso R . P 4
H141 H 0.5323 0.7662 0.3804 0.1491 0.573(8) Uiso RS . P 4
H211 H 0.5784 0.5867 0.5272 0.1367 0.5000 Uiso R . . .
H251 H 0.6410 0.7407 0.3249 0.2204 0.042(4) Uiso R . P 5
H2511 H 0.7957 0.7079 0.6154 0.1553 0.042(4) Uiso R . P 6
H2911 H 0.7892 0.6921 0.3034 0.1780 0.042(4) Uiso R . P 6
H2912 H 0.7471 0.7093 0.3374 0.1780 0.042(4) Uiso R . P 6
H2913 H 0.7358 0.6479 0.3487 0.1780 0.042(4) Uiso R . P 6
H3011 H 0.9369 0.7512 0.5679 0.1671 0.042(4) Uiso R . P 6
H3012 H 0.9094 0.7754 0.6240 0.1671 0.042(4) Uiso R . P 6
H3013 H 0.8980 0.7140 0.6356 0.1671 0.042(4) Uiso R . P 6
H301 H 0.7291 0.8762 0.2383 0.2625 0.042(4) Uiso R . P 5
H302 H 0.6655 0.8442 0.2617 0.2625 0.042(4) Uiso R . P 5
H303 H 0.6891 0.8157 0.2061 0.2625 0.042(4) Uiso R . P 5
H291 H 0.8216 0.8277 0.5083 0.2566 0.042(4) Uiso R . P 5
H292 H 0.7666 0.7916 0.5564 0.2566 0.042(4) Uiso R . P 5
H293 H 0.7893 0.7620 0.5013 0.2566 0.042(4) Uiso R . P 5
H221 H 0.6929 0.7321 0.4358 0.1582 0.458(4) Uiso R . P .
H231 H 0.7420 0.6818 0.4904 0.1492 0.458(4) 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 . 116.0(2) yes
N31 . Zn1 N11 . 114.8(2) yes
N41 . Zn1 N11 . 105.84(18) yes
N31 . Zn1 N21 . 98.8(2) yes
N41 . Zn1 N21 . 107.46(15) yes
N11 . Zn1 N21 . 113.84(18) yes
Zn1 . N31 C31 . 132.8(5) yes
Zn1 . N31 C32 . 121.1(5) yes
C31 . N31 C32 . 106.1(7) yes
O32 8_555 N32 O32 . 125.5(8) yes
O32 8_555 N32 C31 . 117.2(4) yes
O32 . N32 C31 . 117.2(4) yes
N32 . C31 N31 . 122.1(4) yes
N32 . C31 N31 8_555 122.1(4) yes
N31 . C31 N31 8_555 115.8(9) yes
N31 . C32 C32 8_555 106.0(4) yes
N31 . C32 H321 . 125.5 no
C32 8_555 C32 H321 . 128.5 no
Zn1 . N41 C41 . 136.6(5) yes
Zn1 . N41 C42 . 119.9(3) yes
C41 . N41 C42 . 100.2(6) yes
O42 21_665 N42 O42 . 126.6(12) yes
O42 21_665 N42 C41 . 116.7(6) yes
O42 . N42 C41 . 116.7(6) yes
N42 . C41 N41 21_665 118.1(5) yes
N42 . C41 N41 . 118.1(5) yes
N41 21_665 C41 N41 . 123.4(9) yes
N41 . C42 C42 21_665 107.8(3) yes
N41 . C42 H421 . 125.8 no
C42 21_665 C42 H421 . 126.4 no
N41 . C43 C43 21_665 107.7(3) yes
N41 . C43 H431 . 126.0 no
C43 21_665 C43 H431 . 126.4 no
N41 . C44 N41 21_665 124.9(13) yes
N41 . C44 H441 . 117.5 no
N41 21_665 C44 H441 . 117.5 no
Zn1 . N11 C11 . 140.8(6) yes
Zn1 . N11 C12 . 117.4(3) yes
C11 . N11 C12 . 96.1(7) yes
O12 17_565 N12 O12 . 124.4(13) yes
O12 17_565 N12 C11 . 117.8(7) yes
O12 . N12 C11 . 117.8(7) yes
N12 . C11 N11 . 113.3(6) yes
N12 . C11 N11 17_565 113.3(6) yes
N11 . C11 N11 17_565 133.0(12) yes
N11 . C12 C12 17_565 107.2(3) yes
N11 . C12 H121 . 126.5 no
C12 17_565 C12 H121 . 126.3 no
N11 . C13 C13 17_565 107.4(3) yes
N11 . C13 H131 . 126.5 no
C13 17_565 C13 H131 . 126.1 no
N11 17_565 C14 N11 . 125.0(13) yes
N11 17_565 C14 H141 . 117.5 no
N11 . C14 H141 . 117.5 no
C23 22_556 N21 C21 22_556 103.2(5) yes
C23 22_556 N21 Zn1 . 129.8(3) yes
C21 22_556 N21 Zn1 . 126.7(4) yes
C23 22_556 N21 C21 . 98.6(5) yes
C21 22_556 N21 C21 . 16.1(8) yes
Zn1 . N21 C21 . 127.7(4) yes
C23 22_556 N21 C22 . 34.1(5) yes
C21 22_556 N21 C22 . 99.5(5) yes
Zn1 . N21 C22 . 126.4(4) yes
C21 . N21 C22 . 104.5(5) yes
H211 22_556 C21 N21 22_556 107.4 no
H211 22_556 C21 N21 . 108.4 no
N21 22_556 C21 N21 . 118.2(5) yes
H211 22_556 C21 H211 . 57.2 no
N21 22_556 C21 H211 . 120.7 no
N21 . C21 H211 . 120.9 no
N21 . C22 C23 22_556 73.4(6) yes
N21 . C22 C23 . 106.4(5) yes
C23 22_556 C22 C23 . 88.4(10) yes
N21 . C22 C24 . 126.2(6) yes
C23 22_556 C22 C24 . 107.7(9) yes
C23 . C22 C24 . 127.3(5) yes
N21 . C22 H221 . 127.1 no
C23 22_556 C22 H221 . 106.7 no
C23 . C22 H221 . 126.5 no
C24 . C22 H221 . 1.4 no
C23 22_556 C23 N21 22_556 95.9(4) yes
C23 22_556 C23 C22 . 31.3(5) yes
N21 22_556 C23 C22 . 107.6(5) yes
C23 22_556 C23 C22 22_556 60.3(8) yes
N21 22_556 C23 C22 22_556 72.5(6) yes
C22 . C23 C22 22_556 91.6(10) yes
C23 22_556 C23 C241 . 129.9(4) yes
N21 22_556 C23 C241 . 126.0(6) yes
C22 . C23 C241 . 126.4(5) yes
C22 22_556 C23 C241 . 103.6(9) yes
C23 22_556 C23 H231 . 131.5 no
N21 22_556 C23 H231 . 125.3 no
C22 . C23 H231 . 127.0 no
C22 22_556 C23 H231 . 105.2 no
C241 . C23 H231 . 1.9 no
C22 . C24 C25 . 125.4(7) yes
C22 . C24 C26 . 126.6(7) yes
C25 . C24 C26 . 108.0(4) yes
C24 . C25 C28 . 108.1(5) yes
C24 . C25 H251 . 126.6 no
C28 . C25 H251 . 124.8 no
C24 . C26 H293 22_556 95.2 no
C24 . C26 C29 22_556 108.7(7) yes
H293 22_556 C26 C29 22_556 35.6 no
C24 . C26 S27 . 108.7(5) yes
H293 22_556 C26 S27 . 152.1 no
C29 22_556 C26 S27 . 138.1(8) yes
C24 . C26 C29 . 111.3(7) yes
H293 22_556 C26 C29 . 21.1 no
C29 22_556 C26 C29 . 18.7(8) yes
S27 . C26 C29 . 140.0(8) yes
C26 . S27 C28 . 106.6(5) yes
C25 . C28 H301 24_565 137.8 no
C25 . C28 C30 17_565 119.8(7) yes
H301 24_565 C28 C30 17_565 30.7 no
C25 . C28 H303 8_555 77.0 no
H301 24_565 C28 H303 8_555 67.3 no
C30 17_565 C28 H303 8_555 42.8 no
C25 . C28 S27 . 108.6(5) yes
H301 24_565 C28 S27 . 111.0 no
C30 17_565 C28 S27 . 130.3(8) yes
H303 8_555 C28 S27 . 167.5 no
C25 . C28 C30 . 111.3(8) yes
H301 24_565 C28 C30 . 31.3 no
C30 17_565 C28 C30 . 13.5(9) yes
H303 8_555 C28 C30 . 36.2 no
S27 . C28 C30 . 140.1(8) yes
H291 22_556 C29 C26 . 97.4 no
H291 22_556 C29 C26 22_556 90.7 no
C26 . C29 C26 22_556 153.9(12) yes
H291 22_556 C29 H293 22_556 139.3 no
C26 . C29 H293 22_556 43.3 no
C26 22_556 C29 H293 22_556 128.9 no
H291 22_556 C29 H291 . 22.4 no
C26 . C29 H291 . 102.1 no
C26 22_556 C29 H291 . 94.8 no
H293 22_556 C29 H291 . 134.8 no
H291 22_556 C29 H292 . 129.8 no
C26 . C29 H292 . 115.2 no
C26 22_556 C29 H292 . 76.5 no
H293 22_556 C29 H292 . 75.9 no
H291 . C29 H292 . 109.5 no
H291 22_556 C29 H293 . 91.3 no
C26 . C29 H293 . 110.7 no
C26 22_556 C29 H293 . 44.0 no
H293 22_556 C29 H293 . 110.4 no
H291 . C29 H293 . 109.5 no
H292 . C29 H293 . 109.5 no
C28 8_555 C30 C28 . 108.4(11) yes
C28 8_555 C30 H302 8_555 111.8 no
C28 . C30 H302 8_555 135.2 no
C28 8_555 C30 H301 8_555 100.7 no
C28 . C30 H301 8_555 81.1 no
H302 8_555 C30 H301 8_555 109.5 no
C28 8_555 C30 H303 8_555 115.5 no
C28 . C30 H303 8_555 32.0 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_565 155.2 no
C28 . C30 H303 24_565 87.7 no
H302 8_555 C30 H303 24_565 62.8 no
H301 8_555 C30 H303 24_565 62.3 no
H303 8_555 C30 H303 24_565 88.2 no
C28 8_555 C30 H303 17_565 87.7 no
C28 . C30 H303 17_565 155.2 no
H302 8_555 C30 H303 17_565 45.5 no
H301 8_555 C30 H303 17_565 77.4 no
H303 8_555 C30 H303 17_565 153.0 no
C28 8_555 C30 C28 17_565 141.6(14) yes
C28 . C30 C28 17_565 70.9(8) yes
H302 8_555 C30 C28 17_565 88.9 no
H301 8_555 C30 C28 17_565 40.9 no
H303 8_555 C30 C28 17_565 84.7 no
C28 8_555 C30 C28 24_565 70.9(8) yes
C28 . C30 C28 24_565 141.6(14) yes
H302 8_555 C30 C28 24_565 72.2 no
H301 8_555 C30 C28 24_565 62.1 no
H303 8_555 C30 C28 24_565 171.0 no
C28 8_555 C30 H302 24_565 94.0 no
C28 . C30 H302 24_565 118.7 no
H302 8_555 C30 H302 24_565 40.6 no
H301 8_555 C30 H302 24_565 150.1 no
H303 8_555 C30 H302 24_565 86.8 no
C28 8_555 C30 H302 17_565 118.7 no
C28 . C30 H302 17_565 94.0 no
H302 8_555 C30 H302 17_565 49.2 no
H301 8_555 C30 H302 17_565 139.5 no
H303 8_555 C30 H302 17_565 62.9 no
C28 8_555 C30 H301 17_565 54.6 no
C28 . C30 H301 17_565 80.6 no
H302 8_555 C30 H301 17_565 140.1 no
H301 8_555 C30 H301 17_565 50.2 no
H303 8_555 C30 H301 17_565 109.9 no
C28 8_555 C30 H301 . 81.1 no
C28 . C30 H301 . 100.7 no
H302 8_555 C30 H301 . 104.2 no
H301 8_555 C30 H301 . 24.3 no
H303 8_555 C30 H301 . 131.7 no
C28 8_555 C30 H302 . 135.2 no
C28 . C30 H302 . 111.8 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 . 32.0 no
C28 . C30 H303 . 115.5 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 71.5 no
H303 24_565 C30 C28 17_565 26.9 no
H303 17_565 C30 C28 17_565 84.8 no
H303 24_565 C30 C28 24_565 84.8 no
H303 17_565 C30 C28 24_565 26.9 no
C28 17_565 C30 C28 24_565 86.5(14) yes
H303 24_565 C30 H302 24_565 94.5 no
H303 17_565 C30 H302 24_565 77.4 no
C28 17_565 C30 H302 24_565 120.7 no
C28 24_565 C30 H302 24_565 99.4 no
H303 24_565 C30 H302 17_565 77.4 no
H303 17_565 C30 H302 17_565 94.5 no
C28 17_565 C30 H302 17_565 99.4 no
C28 24_565 C30 H302 17_565 120.7 no
H302 24_565 C30 H302 17_565 29.4 no
H303 24_565 C30 H301 17_565 112.4 no
H303 17_565 C30 H301 17_565 94.7 no
C28 17_565 C30 H301 17_565 88.6 no
C28 24_565 C30 H301 17_565 67.9 no
H302 24_565 C30 H301 17_565 148.1 no
H303 24_565 C30 H301 . 77.4 no
H303 17_565 C30 H301 . 62.3 no
C28 17_565 C30 H301 . 62.1 no
C28 24_565 C30 H301 . 40.9 no
H302 24_565 C30 H301 . 139.5 no
H303 24_565 C30 H302 . 45.5 no
H303 17_565 C30 H302 . 62.8 no
C28 17_565 C30 H302 . 72.2 no
C28 24_565 C30 H302 . 88.9 no
H302 24_565 C30 H302 . 49.2 no
H303 24_565 C30 H303 . 153.0 no
H303 17_565 C30 H303 . 88.2 no
C28 17_565 C30 H303 . 171.0 no
C28 24_565 C30 H303 . 84.7 no
H302 24_565 C30 H303 . 62.9 no
H302 17_565 C30 H301 17_565 168.4 no
H302 17_565 C30 H301 . 150.1 no
H301 17_565 C30 H301 . 41.5 no
H302 17_565 C30 H302 . 40.6 no
H301 17_565 C30 H302 . 151.0 no
H301 . C30 H302 . 109.5 no
H302 17_565 C30 H303 . 86.8 no
H301 17_565 C30 H303 . 86.3 no
H301 . C30 H303 . 109.5 no
H302 . C30 H303 . 109.5 no
C23 . C241 C251 . 126.8(6) yes
C23 . C241 C261 . 125.1(6) yes
C251 . C241 C261 . 108.1(4) yes
H3011 13_655 C251 C241 . 98.7 no
H3011 13_655 C251 H3013 13_655 79.6 no
C241 . C251 H3013 13_655 155.0 no
H3011 13_655 C251 C281 . 89.5 no
C241 . C251 C281 . 108.1(5) yes
H3013 13_655 C251 C281 . 96.9 no
H3011 13_655 C251 H2511 . 78.0 no
C241 . C251 H2511 . 129.5 no
H3013 13_655 C251 H2511 . 25.6 no
C281 . C251 H2511 . 122.1 no
C241 . C261 S271 . 108.7(4) yes
C241 . C261 C291 . 111.0(7) yes
S271 . C261 C291 . 140.3(8) yes
C261 13_655 S271 C261 . 128.0(11) yes
C261 13_655 S271 C281 . 106.5(4) yes
C261 . S271 C281 . 106.5(4) yes
C251 . C281 C251 13_655 125.6(11) yes
C251 . C281 C301 13_655 44.8(8) yes
C251 13_655 C281 C301 13_655 111.2(8) yes
C251 . C281 S271 . 108.7(4) yes
C251 13_655 C281 S271 . 108.7(4) yes
C301 13_655 C281 S271 . 140.1(8) yes
C251 . C281 C301 . 111.2(8) yes
C251 13_655 C281 C301 . 44.8(8) yes
C301 13_655 C281 C301 . 74.1(15) yes
S271 . C281 C301 . 140.1(8) yes
C261 . C291 H2911 . 105.2 no
C261 . C291 H2912 . 114.9 no
H2911 . C291 H2912 . 109.5 no
C261 . C291 H2913 . 108.2 no
H2911 . C291 H2913 . 109.5 no
H2912 . C291 H2913 . 109.5 no
H2511 13_655 C301 C281 . 113.2 no
H2511 13_655 C301 C301 13_655 128.6 no
C281 . C301 C301 13_655 52.9(8) yes
H2511 13_655 C301 H3011 . 78.5 no
C281 . C301 H3011 . 97.9 no
C301 13_655 C301 H3011 . 144.4 no
H2511 13_655 C301 H3012 . 132.8 no
C281 . C301 H3012 . 111.6 no
C301 13_655 C301 H3012 . 71.1 no
H3011 . C301 H3012 . 109.5 no
H2511 13_655 C301 H3013 . 33.0 no
C281 . C301 H3013 . 118.2 no
C301 13_655 C301 H3013 . 103.2 no
H3011 . C301 H3013 . 109.5 no
H3012 . C301 H3013 . 109.5 no
C21 22_556 H211 C21 . 17.5 no
C301 13_655 H2511 H3013 13_655 59.3 no
C301 13_655 H2511 C251 . 67.3 no
H3013 13_655 H2511 C251 . 111.6 no
C251 13_655 H3011 C301 . 66.9 no
H2511 13_655 H3013 C301 . 87.7 no
H2511 13_655 H3013 C251 13_655 42.9 no
C301 . H3013 C251 13_655 58.9 no
H301 17_565 H301 H301 24_565 32.2 no
H301 17_565 H301 C28 24_565 121.4 no
H301 24_565 H301 C28 24_565 152.0 no
H301 17_565 H301 C30 . 54.5 no
H301 24_565 H301 C30 . 52.9 no
C28 24_565 H301 C30 . 108.4 no
H301 17_565 H301 H301 8_555 90.0 no
H301 24_565 H301 H301 8_555 57.8 no
C28 24_565 H301 H301 8_555 146.0 no
C30 . H301 H301 8_555 77.9 no
H301 17_565 H301 C30 17_565 84.0 no
H301 24_565 H301 C30 17_565 76.9 no
C28 24_565 H301 C30 17_565 94.1 no
C30 . H301 C30 17_565 29.4 no
H301 8_555 H301 C30 17_565 75.1 no
H302 17_565 H302 H302 24_565 32.6 no
H302 17_565 H302 C30 . 55.0 no
H302 24_565 H302 C30 . 53.4 no
H302 17_565 H302 H302 8_555 90.0 no
H302 24_565 H302 H302 8_555 57.4 no
C30 . H302 H302 8_555 77.9 no
H302 17_565 H302 C30 24_565 84.4 no
H302 24_565 H302 C30 24_565 77.4 no
C30 . H302 C30 24_565 29.5 no
H302 8_555 H302 C30 24_565 75.3 no
C30 . H303 C30 24_565 17.4 no
C30 . H303 C28 8_555 111.8 no
C30 24_565 H303 C28 8_555 110.3 no
C29 22_556 H291 C29 . 29.3 no
C29 22_556 H291 H291 22_556 64.5 no
C29 . H291 H291 22_556 93.1 no
C26 22_556 H293 C29 . 100.3 no
C26 22_556 H293 C29 22_556 115.6 no
C29 . H293 C29 22_556 28.9 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 . 2.051(8) yes
Zn1 N41 . 1.988(4) yes
Zn1 N11 . 1.969(4) yes
Zn1 N21 . 1.975(4) yes
N31 C31 . 1.263(7) yes
N31 C32 . 1.398(7) yes
N32 O32 8_555 1.171(5) yes
N32 O32 . 1.171(5) yes
N32 C31 . 1.469(8) yes
C32 C32 8_555 1.369(9) yes
C32 H321 . 0.950 no
N41 C41 . 1.276(6) yes
N41 C42 . 1.434(8) yes
N42 O42 21_665 1.204(6) yes
N42 O42 . 1.204(6) yes
N42 C41 . 1.452(9) yes
C42 C42 21_665 1.371(9) yes
C42 H421 . 0.950 no
C43 C43 21_665 1.379(9) yes
C43 H431 . 0.950 no
C44 H441 . 0.950 no
N11 C11 . 1.222(6) yes
N11 C12 . 1.445(9) yes
N12 O12 17_565 1.178(7) yes
N12 O12 . 1.178(7) yes
N12 C11 . 1.441(9) yes
C12 C12 17_565 1.387(9) yes
C12 H121 . 0.950 no
C13 C13 17_565 1.380(9) yes
C13 H131 . 0.950 no
C14 H141 . 0.950 no
N21 C23 22_556 1.414(6) yes
N21 C21 22_556 1.291(8) yes
N21 C21 . 1.283(8) yes
N21 C22 . 1.408(6) yes
C21 H211 22_556 1.124 no
C21 H211 . 0.950 no
C22 C23 22_556 0.828(11) yes
C22 C23 . 1.383(6) yes
C22 C24 . 1.487(6) yes
C22 H221 . 0.950 no
C23 C23 22_556 1.592(13) yes
C23 C241 . 1.488(6) yes
C23 H231 . 0.950 no
C24 C25 . 1.520(7) yes
C24 C26 . 1.512(8) yes
C25 C28 . 1.515(8) yes
C25 H251 . 0.950 no
C26 H293 22_556 1.134 no
C26 C29 22_556 1.60(2) yes
C26 S27 . 1.532(8) yes
C26 C29 . 1.491(7) yes
S27 C28 . 1.532(8) yes
C28 H301 24_565 1.220 no
C28 C30 17_565 1.767(19) yes
C28 H303 8_555 0.852 no
C28 C30 . 1.493(7) yes
C29 H291 22_556 1.051 no
C29 H293 22_556 0.595 no
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 1.281 no
C30 H303 17_565 1.281 no
C30 H302 24_565 0.782 no
C30 H302 17_565 0.782 no
C30 H301 17_565 0.778 no
C30 H301 . 0.950 no
C30 H302 . 0.950 no
C30 H303 . 0.950 no
C241 C251 . 1.511(7) yes
C241 C261 . 1.520(7) yes
C251 H3011 13_655 1.114 no
C251 H3013 13_655 1.299 no
C251 C281 . 1.516(8) yes
C251 H2511 . 0.950 no
C261 S271 . 1.529(7) yes
C261 C291 . 1.490(7) yes
S271 C281 . 1.533(8) yes
C281 C301 13_655 1.489(7) yes
C281 C301 . 1.489(7) yes
C291 H2911 . 0.950 no
C291 H2912 . 0.950 no
C291 H2913 . 0.950 no
C301 H2511 13_655 1.104 no
C301 C301 13_655 1.79(3) yes
C301 H3011 . 0.950 no
C301 H3012 . 0.950 no
C301 H3013 . 0.950 no
H2511 H3013 13_655 0.602 no
H301 H301 17_565 0.633 no
H301 H301 24_565 0.749 no
H301 H301 8_555 0.399 no
H302 H302 17_565 0.621 no
H302 H302 24_565 0.737 no
H302 H302 8_555 0.397 no
H291 H291 22_556 0.402 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C32 . H321 C22 . 134 0.95 2.42 3.153(15) yes
C42 . H421 C12 . 130 0.95 2.04 2.745(15) yes
C12 . H121 C42 . 137 0.95 1.97 2.745(15) yes
C21 . H211 O42 22_556 130 0.95 2.39 3.093(15) yes
C21 22_556 H211 O42 22_556 136 1.12 2.39 3.294(15) yes
C25 . H251 N31 . 151 0.95 1.86 2.730(15) yes
C25 . H251 C31 . 170 0.95 2.57 3.505(15) yes
C25 . H251 C32 8_555 121 0.95 2.59 3.181(15) yes
C25 22_556 H2511 C26 22_556 137 1.06 1.56 2.453(15) yes
C251 . H2511 C25 22_556 132 0.95 1.06 1.838(15) yes
C251 . H2511 C28 22_556 135 0.95 1.28 2.062(15) yes
C25 22_556 H2511 C281 . 147 1.06 2.18 3.123(15) yes
C301 13_655 H2511 C24 22_556 120 1.10 1.27 2.064(15) yes
C25 22_556 H2511 C301 13_655 157 1.06 1.10 2.123(15) yes
C291 . H2912 C24 . 137 0.95 2.49 3.251(15) yes
C251 13_655 H3011 C29 10_656 121 1.11 1.82 2.573(15) yes
C251 13_655 H3011 C29 13_655 129 1.11 2.00 2.838(15) yes
C301 . H3011 C29 10_656 158 0.95 1.82 2.725(15) yes
C301 . H3011 C29 13_655 162 0.95 2.00 2.914(15) yes
C28 10_656 H3013 C24 10_656 133 0.76 1.87 2.456(15) yes
C28 10_656 H3013 C26 10_656 132 0.76 1.88 2.456(15) yes
C301 . H3013 C25 10_656 142 0.95 1.29 2.123(15) yes
C28 10_656 H3013 C251 13_655 178 0.76 1.30 2.062(15) yes
C28 10_656 H3013 C281 . 133 0.76 2.11 2.688(15) yes
C28 10_656 H3013 C301 . 120 0.76 0.95 1.490(15) yes
C301 . H3013 C30 3_655 130 0.95 2.17 2.876(15) yes
C301 . H3013 C30 15_555 122 0.95 2.40 3.019(15) yes
C30 . H302 O12 17_565 123 0.95 2.44 3.061(15) yes
C30 . H303 O12 8_555 147 0.95 2.05 2.897(15) yes
C30 . H303 C25 8_555 162 0.95 1.56 2.483(15) yes
C30 . H303 C251 15_554 149 0.95 2.56 3.406(15) yes
C30 . H303 C301 11_564 124 0.95 2.23 2.876(15) yes
C29 . H292 C261 22_556 132 0.95 1.96 2.684(15) yes
C29 . H292 C291 22_556 160 0.95 2.54 3.443(15) yes
C26 22_556 H293 C26 . 143 1.13 2.03 3.015(15) yes
C29 . H293 C241 . 154 0.95 1.72 2.614(15) yes
C29 . H293 C251 . 142 0.95 2.03 2.838(15) yes
C29 . H293 C261 . 149 0.95 2.31 3.164(15) yes
C22 . H221 O12 . 124 0.95 2.50 3.132(15) yes
C22 . H221 C25 . 137 0.95 1.90 2.672(15) yes
C22 . H221 C26 . 142 0.95 1.87 2.679(15) yes
C22 . H221 C251 22_556 145 0.95 1.79 2.628(15) yes
C22 . H221 C301 6_566 165 0.95 2.57 3.493(15) yes
C23 . H231 C251 . 138 0.95 1.90 2.681(15) yes
C23 . H231 C261 . 140 0.95 1.87 2.669(15) yes
