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#------------------------------------------------------------------------------
#$Date: 2014-03-31 15:24:38 +0300 (Mon, 31 Mar 2014) $
#$Revision: 2599 $
#$URL: svn://www.crystallography.net/cod-tools/tests/inputs/2238212-only-doi.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2238212
_journal_paper_doi 10.1107/S1600536813014992
_chemical_formula_iupac '(C16 H38 N2 O6) [Zn (C3 S5)2]'
_chemical_formula_moiety 'C16 H38 N2 O6 2+, C6 S10 Zn 2-'
_chemical_formula_sum 'C22 H38 N2 O6 S10 Zn'
_chemical_formula_weight 812.51
_chemical_name_systematic
'<i>N</i>,<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>',<i>N</i>'-Hexakis(2-hydroxyethyl)butane-1,4-diaminium bis(2-sulfanylidene-1,3-dithiole-4,5-dithiolato-\k^2^<i>S</i>^4^,<i>S</i>^5^)zincate'
_space_group_crystal_system triclinic
_space_group_IT_number 2
_space_group_name_Hall '-P 1'
_space_group_name_H-M_alt 'P -1'
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_atom_sites_solution_hydrogens mixed
_cell_angle_alpha 69.803(5)
_cell_angle_beta 84.566(5)
_cell_angle_gamma 76.909(6)
_cell_formula_units_Z 2
_cell_length_a 9.051(5)
_cell_length_b 13.142(7)
_cell_length_c 15.321(8)
_cell_measurement_reflns_used 6094
_cell_measurement_temperature 296(2)
_cell_measurement_theta_max 28.35
_cell_measurement_theta_min 2.54
_cell_volume 1665.6(15)
_computing_cell_refinement 'SAINT (Bruker, 2008)'
_computing_data_collection 'APEX2 (Bruker, 2008)'
_computing_data_reduction 'SAINT (Bruker, 2008)'
_computing_molecular_graphics
'PLATON (Spek, 2009) and Mercury (Macrae et al., 2008)'
_computing_publication_material 'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_refinement 'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution 'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature 296(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.872
_diffrn_measurement_device_type 'Bruker SMART APEXII CCD'
_diffrn_measurement_method '\f and \w scans'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0170
_diffrn_reflns_limit_h_max 11
_diffrn_reflns_limit_h_min -12
_diffrn_reflns_limit_k_max 12
_diffrn_reflns_limit_k_min -17
_diffrn_reflns_limit_l_max 20
_diffrn_reflns_limit_l_min -19
_diffrn_reflns_number 11410
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 28.555
_diffrn_reflns_theta_min 1.688
_exptl_absorpt_coefficient_mu 1.404
_exptl_absorpt_correction_T_max 0.7666
_exptl_absorpt_correction_T_min 0.7570
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details '(SADABS; Bruker, 2008)'
_exptl_crystal_colour red
_exptl_crystal_density_diffrn 1.620
_exptl_crystal_description block
_exptl_crystal_F_000 844
_exptl_crystal_size_max 0.21
_exptl_crystal_size_mid 0.20
_exptl_crystal_size_min 0.20
_refine_diff_density_max 0.889
_refine_diff_density_min -0.614
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.048
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 401
_refine_ls_number_reflns 7406
_refine_ls_number_restraints 4
_refine_ls_restrained_S_all 1.055
_refine_ls_R_factor_all 0.0427
_refine_ls_R_factor_gt 0.0348
_refine_ls_shift/su_max 0.001
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w=1/[\s^2^(Fo^2^)+(0.0483P)^2^+1.1464P]
where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0933
_refine_ls_wR_factor_ref 0.0981
_reflns_number_gt 6279
_reflns_number_total 7406
_reflns_threshold_expression 'I > 2\s(I)'
_iucr_refine_instructions_details
;
TITL I P -1 R = 0.04
CELL 0.71073 9.0510 13.1420 15.3210 69.803 84.566 76.909
ZERR 2 0.0050 0.0070 0.0080 0.005 0.005 0.006
LATT 1
SFAC C H N O S Zn
UNIT 44 76 4 12 20 2
TEMP 23
L.S. 5
FMAP 2
PLAN 20
ACTA
BOND $H
EXYZ C12 C12'
EXYZ C14 C14'
EXYZ C7 C7'
EADP C12 C12'
EADP C14 C14'
EADP C7 C7'
SADI 0.005 C12 O4 C12' O4'
SADI 0.005 C14 O5 C14' O5'
SADI 0.005 C7 O6 C7' O6'
HTAB
EQIV $1 x+1, y, z
HTAB O1 O5_$1
HTAB O1 O5'_$1
HTAB O2 O5_$1
EQIV $2 x-1, y, z
HTAB O3 O2_$2
HTAB C16 S10_$1
EQIV $3 x, y+1, z
HTAB C18 S7_$3
EQIV $4 x-1, y+1, z
HTAB C19 S1_$4
HTAB C21 S5_$3
HTAB C22 S10_$1
HTAB O4 O6_$1
HTAB O5 O6
EQIV $5 -x+1, -y+1, -z
HTAB O6 S2_$5
HTAB C12' O6'_$1
HTAB C14' S1_$4
HTAB C14' O4'
EQIV $6 -x+1, -y+2, -z
HTAB O5' O1_$6
HTAB O6' S10
HTAB C8 S8
HTAB C8 O5
HTAB C11 S6
EQIV $7 -x+2, -y+1, -z
HTAB C13 S1_$7
HTAB C13 O1_$6
DELU 0.01 O6 C7
CONF
WGHT 0.048300 1.146400
FVAR 0.13233 0.70087 0.67093 0.56556
ZN1 6 0.722599 0.315597 0.299886 11.00000 0.02578 0.03610 =
0.03580 -0.01242 0.00140 -0.00251
S1 5 1.435279 0.077810 0.133315 11.00000 0.03438 0.06881 =
0.07196 -0.02900 0.01295 -0.00091
S2 5 1.160794 0.260918 0.110981 11.00000 0.03351 0.05668 =
0.03760 -0.01219 0.00510 -0.00423
S3 5 1.197121 0.078878 0.280403 11.00000 0.02831 0.03769 =
0.05155 -0.01119 0.00018 -0.00174
S4 5 0.865268 0.382731 0.164234 11.00000 0.03274 0.04042 =
0.03608 -0.00472 0.00008 -0.00089
S5 5 0.911801 0.162050 0.371396 11.00000 0.03290 0.03522 =
0.03315 -0.00699 0.00064 -0.00363
S6 5 0.600627 0.431020 0.384266 11.00000 0.02281 0.03941 =
0.04150 -0.01981 -0.00216 -0.00717
S7 5 0.499637 0.272022 0.269310 11.00000 0.03062 0.03533 =
0.04326 -0.02110 0.00127 -0.00527
S8 5 0.183789 0.365283 0.316835 11.00000 0.02517 0.03439 =
0.04132 -0.01749 -0.00101 -0.00949
S9 5 0.263765 0.505000 0.405447 11.00000 0.02482 0.03387 =
0.03926 -0.01913 0.00033 -0.00577
S10 5 -0.065038 0.512755 0.381679 11.00000 0.02270 0.05499 =
0.06452 -0.03254 0.00107 -0.00403
C1 1 1.272065 0.136655 0.172522 11.00000 0.02919 0.04874 =
0.04779 -0.02085 0.00084 -0.00858
C2 1 1.031232 0.180379 0.273778 11.00000 0.02274 0.03230 =
0.03763 -0.01550 -0.00064 -0.00600
C3 1 1.013412 0.266611 0.192724 11.00000 0.02504 0.03916 =
0.03362 -0.01544 -0.00132 -0.00709
C4 1 0.378507 0.357880 0.321910 11.00000 0.02430 0.02701 =
0.03022 -0.00919 0.00004 -0.00687
C5 1 0.416300 0.422411 0.365491 11.00000 0.02209 0.02914 =
0.03135 -0.01079 0.00151 -0.00569
C6 1 0.118065 0.464813 0.368864 11.00000 0.02451 0.03170 =
0.03564 -0.01248 0.00050 -0.00570
O1 4 0.841108 1.011119 0.132986 11.00000 0.07401 0.08596 =
0.03529 -0.00341 0.01464 0.00178
AFIX 147
H1 2 0.925407 0.974458 0.127181 11.00000 -1.50000
AFIX 0
O2 4 1.104784 0.821124 0.346685 11.00000 0.03942 0.07191 =
0.04699 -0.00930 0.00773 -0.00438
AFIX 143
H2 2 1.075276 0.822576 0.297206 11.00000 -1.50000
AFIX 0
O3 4 0.390535 0.797553 0.433133 11.00000 0.02622 0.06376 =
0.05692 -0.01187 0.00034 -0.00606
AFIX 3
H3 2 0.316568 0.824229 0.399393 11.00000 -1.50000
AFIX 0
N1 3 0.727488 0.870547 0.381464 11.00000 0.02508 0.02453 =
0.02739 -0.00976 0.00115 -0.00245
C15 1 0.518947 0.762735 0.381480 11.00000 0.03801 0.05414 =
0.05091 -0.02159 0.00358 -0.01952
AFIX 23
H15A 2 0.509174 0.811198 0.317214 11.00000 -1.20000
H15B 2 0.519010 0.688445 0.382680 11.00000 -1.20000
AFIX 0
C16 1 0.669745 0.762671 0.416883 11.00000 0.03035 0.02560 =
0.04163 -0.01229 0.00318 -0.00557
AFIX 23
H16A 2 0.745973 0.706175 0.401492 11.00000 -1.20000
H16B 2 0.662258 0.740311 0.484190 11.00000 -1.20000
AFIX 0
C17 1 0.566469 0.953926 0.497748 11.00000 0.03829 0.03806 =
0.03136 -0.01494 0.00171 0.00507
AFIX 23
H17A 2 0.539311 0.882574 0.528956 11.00000 -1.20000
H17B 2 0.652519 0.957206 0.529179 11.00000 -1.20000
AFIX 0
C18 1 0.608929 0.966467 0.396755 11.00000 0.03040 0.02786 =
0.02965 -0.01235 0.00054 0.00349
AFIX 23
H18A 2 0.647007 1.034132 0.368792 11.00000 -1.20000
H18B 2 0.517726 0.974849 0.364216 11.00000 -1.20000
AFIX 0
C19 1 0.761184 0.896598 0.278039 11.00000 0.03179 0.03918 =
0.02940 -0.01535 0.00277 -0.00425
AFIX 23
H19A 2 0.670002 0.898680 0.248359 11.00000 -1.20000
H19B 2 0.838175 0.835961 0.269502 11.00000 -1.20000
AFIX 0
C20 1 0.814651 1.004023 0.227510 11.00000 0.04566 0.05206 =
0.03341 -0.00669 0.00636 -0.01165
AFIX 23
H20A 2 0.737895 1.066836 0.232194 11.00000 -1.20000
H20B 2 0.907207 1.003966 0.254699 11.00000 -1.20000
AFIX 0
C21 1 0.869374 0.854311 0.435143 11.00000 0.02848 0.03141 =
0.03264 -0.01171 -0.00149 -0.00511
AFIX 23
H21A 2 0.897038 0.925768 0.419238 11.00000 -1.20000
H21B 2 0.843266 0.830957 0.500961 11.00000 -1.20000
AFIX 0
C22 1 1.008692 0.772039 0.420089 11.00000 0.02760 0.03440 =
0.04383 -0.01165 -0.00244 -0.00246
AFIX 23
H22A 2 1.065848 0.738319 0.477079 11.00000 -1.20000
H22B 2 0.976196 0.713664 0.406604 11.00000 -1.20000
AFIX 0
PART 1
C12 1 0.613514 0.688777 0.127619 11.00000 0.05188 0.16598 =
0.06995 -0.03812 -0.00215 -0.04495
AFIX 23
H12A 2 0.673419 0.638411 0.097762 21.00000 -1.20000
H12B 2 0.592048 0.762302 0.081441 21.00000 -1.20000
AFIX 0
O4 4 0.695040 0.690079 0.199070 21.00000 0.06278 0.17382 =
0.07292 -0.05163 -0.00045 -0.05239
AFIX 3
H4 2 0.774459 0.702357 0.171150 21.00000 -1.50000
AFIX 0
C14 1 0.239170 0.869944 0.117517 11.00000 0.07422 0.05519 =
0.08067 -0.03208 0.01620 -0.01390
AFIX 23
H14A 2 0.319818 0.851222 0.161308 31.00000 -1.20000
H14B 2 0.224631 0.948679 0.083074 31.00000 -1.20000
AFIX 0
O5 4 0.109103 0.848620 0.165656 31.00000 0.06387 0.08989 =
0.08100 -0.05052 0.01919 -0.01134
AFIX 3
H5 2 0.066853 0.812557 0.145456 31.00000 -1.50000
AFIX 0
C7 1 0.078467 0.644565 0.090801 11.00000 0.05000 0.09965 =
0.08545 -0.02152 -0.00842 -0.02903
AFIX 23
H7A 2 0.106815 0.657670 0.025785 41.00000 -1.20000
H7B 2 0.034198 0.579274 0.113063 41.00000 -1.20000
AFIX 0
O6 4 -0.026606 0.735319 0.099974 41.00000 0.06301 0.15494 =
0.16035 -0.02695 -0.01416 -0.02203
AFIX 83
H6 2 -0.057697 0.776539 0.048509 41.00000 -1.50000
AFIX 0
PART 2
C12' 1 0.613514 0.688777 0.127619 10.00000 0.05188 0.16598 =
0.06995 -0.03812 -0.00215 -0.04495
AFIX 23
H12C 2 0.695693 0.637567 0.166465 -21.00000 -1.20000
H12D 2 0.632682 0.685003 0.065324 -21.00000 -1.20000
AFIX 0
O4' 4 0.613847 0.793368 0.124903 -21.00000 0.11768 0.13542 =
0.14404 -0.03799 0.01139 -0.06101
AFIX 83
H4' 2 0.694484 0.809923 0.102231 -21.00000 -1.50000
AFIX 0
C14' 1 0.239170 0.869944 0.117517 10.00000 0.07422 0.05519 =
0.08067 -0.03208 0.01620 -0.01390
AFIX 23
H14C 2 0.184780 0.826585 0.169506 -31.00000 -1.20000
H14D 2 0.329219 0.878358 0.141755 -31.00000 -1.20000
AFIX 0
O5' 4 0.149534 0.972160 0.079779 -31.00000 0.14677 0.12025 =
0.16487 -0.06433 0.02277 -0.02913
AFIX 3
H5' 2 0.191317 1.007658 0.032976 -31.00000 -1.50000
AFIX 0
C7' 1 0.078467 0.644565 0.090801 10.00000 0.05000 0.09965 =
0.08545 -0.02152 -0.00842 -0.02903
AFIX 23
H7'1 2 0.047884 0.723230 0.057094 -41.00000 -1.20000
H7'2 2 0.105298 0.606950 0.045297 -41.00000 -1.20000
AFIX 0
O6' 4 -0.040420 0.609035 0.142237 -41.00000 0.05384 0.07509 =
0.09159 -0.02644 0.00827 -0.01712
AFIX 83
H6' 2 -0.068410 0.643969 0.178119 -41.00000 -1.50000
AFIX 0
PART 0
N2 3 0.344705 0.681774 0.093572 11.00000 0.03594 0.04308 =
0.02893 -0.00729 -0.00107 -0.00979
C8 1 0.217289 0.625736 0.146354 11.00000 0.04557 0.05164 =
0.03985 -0.00645 0.00374 -0.01702
AFIX 23
H8A 2 0.257533 0.546587 0.171276 11.00000 -1.20000
H8B 2 0.186057 0.651606 0.198715 11.00000 -1.20000
AFIX 0
C9 1 0.463258 0.514841 0.041588 11.00000 0.06475 0.04578 =
0.04731 -0.01112 -0.00074 0.00067
AFIX 23
H9A 2 0.536732 0.491314 0.090510 11.00000 -1.20000
H9B 2 0.380051 0.476925 0.065377 11.00000 -1.20000
AFIX 0
C10 1 0.404188 0.639752 0.013081 11.00000 0.04660 0.04349 =
0.03095 -0.00922 -0.00260 -0.00177
AFIX 23
H10A 2 0.323231 0.660653 -0.030898 11.00000 -1.20000
H10B 2 0.485409 0.676478 -0.018670 11.00000 -1.20000
AFIX 0
C11 1 0.467322 0.652572 0.164352 11.00000 0.04308 0.08155 =
0.03426 -0.01797 -0.00408 -0.01492
AFIX 23
H11A 2 0.426806 0.685167 0.211843 11.00000 -1.20000
H11B 2 0.489778 0.572756 0.194304 11.00000 -1.20000
AFIX 0
C13 1 0.287504 0.806687 0.050680 11.00000 0.05371 0.04221 =
0.04476 -0.01112 0.00812 -0.00953
AFIX 23
H13A 2 0.367151 0.837489 0.010313 11.00000 -1.20000
H13B 2 0.201965 0.819433 0.011859 11.00000 -1.20000
AFIX 0
HKLF 4
REM I P -1 R = 0.04
REM R1 = 0.0348 for 6279 Fo > 4sig(Fo) and 0.0427 for all 7406 data
REM 401 parameters refined using 4 restraints
END
WGHT 0.0494 1.0998
REM Instructions for potential hydrogen bonds
HTAB O1 O5_$1
HTAB O1 O5'_$1
HTAB O2 O5_$1
HTAB O3 O2_$2
HTAB C16 S10_$1
EQIV $8 -x+1, -y+1, -z+1
HTAB C16 S9_$8
HTAB C18 S7_$3
HTAB C19 S1_$4
HTAB C21 S5_$3
HTAB C22 S10_$1
HTAB O4 O6_$1
HTAB O5 O6
HTAB O6 S2_$5
HTAB C12' O6'_$1
HTAB C14' S1_$4
HTAB C14' O4'
HTAB O6' S10
HTAB C8 S8
HTAB C8 O5
HTAB C11 S6
HTAB C13 S1_$7
HTAB C13 O1_$6
HTAB C13 O6
REM Highest difference peak 0.889, deepest hole -0.614, 1-sigma level 0.067
Q1 1 0.0854 0.5614 0.0639 11.00000 0.05 0.89
Q2 1 0.3616 0.8683 0.1847 11.00000 0.05 0.87
Q3 1 -0.0429 0.7642 0.1041 11.00000 0.05 0.51
Q4 1 0.6254 0.7591 0.1339 11.00000 0.05 0.49
Q5 1 0.3896 0.7374 0.4898 11.00000 0.05 0.46
Q6 1 -0.0649 0.5634 0.3323 11.00000 0.05 0.44
Q7 1 1.2001 0.8247 0.3742 11.00000 0.05 0.37
Q8 1 0.7028 0.8216 0.3981 11.00000 0.05 0.31
Q9 1 1.3935 0.0934 0.0790 11.00000 0.05 0.29
Q10 1 0.7185 0.3812 0.2673 11.00000 0.05 0.29
Q11 1 0.6975 0.7452 0.1831 11.00000 0.05 0.28
Q12 1 0.5869 0.9596 0.4504 11.00000 0.05 0.27
Q13 1 0.7504 0.8844 0.3320 11.00000 0.05 0.27
Q14 1 0.0260 0.4870 0.3813 11.00000 0.05 0.26
Q15 1 0.3449 0.4649 0.3866 11.00000 0.05 0.26
Q16 1 0.4976 0.3387 0.2198 11.00000 0.05 0.26
Q17 1 0.0444 0.6383 0.1091 11.00000 0.05 0.26
Q18 1 1.4128 0.0179 0.1855 11.00000 0.05 0.26
Q19 1 0.8648 0.1632 0.4105 11.00000 0.05 0.25
Q20 1 1.2000 0.1013 0.2132 11.00000 0.05 0.25
;
_[local]_cod_data_source_file lh5618.cif
_[local]_cod_data_source_block I
_cod_database_code 2238212
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn Zn1 0.72260(3) 0.31560(2) 0.29989(2) 0.03324(9) Uani d 1 . .
S S1 1.43528(9) 0.07781(8) 0.13331(7) 0.0595(2) Uani d 1 . .
S S2 1.16079(8) 0.26092(7) 0.11098(5) 0.04481(17) Uani d 1 . .
S S3 1.19712(7) 0.07888(6) 0.28040(5) 0.04110(16) Uani d 1 . .
S S4 0.86527(8) 0.38273(6) 0.16423(5) 0.03975(16) Uani d 1 . .
S S5 0.91180(7) 0.16205(5) 0.37140(4) 0.03560(14) Uani d 1 . .
S S6 0.60063(7) 0.43102(5) 0.38427(4) 0.03266(14) Uani d 1 . .
S S7 0.49964(7) 0.27202(5) 0.26931(5) 0.03467(14) Uani d 1 . .
S S8 0.18379(7) 0.36528(5) 0.31683(4) 0.03174(13) Uani d 1 . .
S S9 0.26376(7) 0.50500(5) 0.40545(4) 0.03092(13) Uani d 1 . .
S S10 -0.06504(7) 0.51276(7) 0.38168(6) 0.04485(18) Uani d 1 . .
C C1 1.2721(3) 0.1367(2) 0.1725(2) 0.0407(6) Uani d 1 . .
C C2 1.0312(3) 0.1804(2) 0.27378(17) 0.0298(5) Uani d 1 . .
C C3 1.0134(3) 0.2666(2) 0.19272(17) 0.0316(5) Uani d 1 . .
C C4 0.3785(3) 0.35788(19) 0.32191(16) 0.0270(5) Uani d 1 . .
C C5 0.4163(3) 0.42241(19) 0.36549(16) 0.0274(5) Uani d 1 . .
C C6 0.1181(3) 0.4648(2) 0.36886(17) 0.0304(5) Uani d 1 . .
O O1 0.8411(3) 1.0111(2) 0.13299(15) 0.0738(8) Uani d 1 . .
H H1 0.9254 0.9745 0.1272 0.111 Uiso calc 1 . .
O O2 1.1048(2) 0.8211(2) 0.34668(15) 0.0574(6) Uani d 1 . .
H H2 1.0753 0.8226 0.2972 0.086 Uiso calc 1 . .
O O3 0.3905(2) 0.79755(19) 0.43313(15) 0.0518(5) Uani d 1 . .
H H3 0.3166 0.8242 0.3994 0.078 Uiso d 1 . .
N N1 0.7275(2) 0.87055(15) 0.38146(13) 0.0259(4) Uani d 1 . .
C C15 0.5189(3) 0.7627(3) 0.3815(2) 0.0452(7) Uani d 1 . .
H H15A 0.5092 0.8112 0.3172 0.054 Uiso calc 1 . .
H H15B 0.5190 0.6884 0.3827 0.054 Uiso calc 1 . .
C C16 0.6697(3) 0.76267(19) 0.41688(18) 0.0325(5) Uani d 1 . .
H H16A 0.7460 0.7062 0.4015 0.039 Uiso calc 1 . .
H H16B 0.6623 0.7403 0.4842 0.039 Uiso calc 1 . .
C C17 0.5665(3) 0.9539(2) 0.49775(17) 0.0374(6) Uani d 1 . .
H H17A 0.5393 0.8826 0.5290 0.045 Uiso calc 1 . .
H H17B 0.6525 0.9572 0.5292 0.045 Uiso calc 1 . .
C C18 0.6089(3) 0.9665(2) 0.39676(16) 0.0303(5) Uani d 1 . .
H H18A 0.6470 1.0341 0.3688 0.036 Uiso calc 1 . .
H H18B 0.5177 0.9748 0.3642 0.036 Uiso calc 1 . .
C C19 0.7612(3) 0.8966(2) 0.27804(16) 0.0332(5) Uani d 1 . .
H H19A 0.6700 0.8987 0.2484 0.040 Uiso calc 1 . .
H H19B 0.8382 0.8360 0.2695 0.040 Uiso calc 1 . .
C C20 0.8147(4) 1.0040(3) 0.22751(19) 0.0460(7) Uani d 1 . .
H H20A 0.7379 1.0668 0.2322 0.055 Uiso calc 1 . .
H H20B 0.9072 1.0040 0.2547 0.055 Uiso calc 1 . .
C C21 0.8694(3) 0.8543(2) 0.43514(17) 0.0307(5) Uani d 1 . .
H H21A 0.8970 0.9258 0.4192 0.037 Uiso calc 1 . .
H H21B 0.8433 0.8310 0.5010 0.037 Uiso calc 1 . .
C C22 1.0087(3) 0.7720(2) 0.42009(19) 0.0362(5) Uani d 1 . .
H H22A 1.0658 0.7383 0.4771 0.043 Uiso calc 1 . .
H H22B 0.9762 0.7137 0.4066 0.043 Uiso calc 1 . .
C C12 0.6135(5) 0.6888(6) 0.1276(3) 0.0924(16) Uani d 1 A 1
H H12A 0.6734 0.6384 0.0978 0.111 Uiso calc 0.701(9) B 1
H H12B 0.5920 0.7623 0.0814 0.111 Uiso calc 0.701(9) B 1
O O4 0.6950(5) 0.6901(5) 0.1991(3) 0.096(2) Uani d 0.701(9) A 1
H H4 0.7745 0.7024 0.1711 0.144 Uiso d 0.701(9) B 1
C C14 0.2392(5) 0.8699(3) 0.1175(3) 0.0687(10) Uani d 1 C 1
H H14A 0.3198 0.8512 0.1613 0.082 Uiso calc 0.671(8) D 1
H H14B 0.2246 0.9487 0.0831 0.082 Uiso calc 0.671(8) D 1
O O5 0.1091(4) 0.8486(4) 0.1657(3) 0.0746(16) Uani d 0.671(8) C 1
H H5 0.0669 0.8126 0.1455 0.112 Uiso d 0.671(8) D 1
C C7 0.0785(5) 0.6446(4) 0.0908(3) 0.0781(12) Uani d 1 E 1
H H7A 0.1068 0.6577 0.0258 0.094 Uiso calc 0.566(7) F 1
H H7B 0.0342 0.5793 0.1131 0.094 Uiso calc 0.566(7) F 1
O O6 -0.0266(7) 0.7353(6) 0.1000(6) 0.132(3) Uani d 0.566(7) E 1
H H6 -0.0577 0.7765 0.0485 0.198 Uiso calc 0.566(7) F 1
H H12C 0.6957 0.6376 0.1665 0.111 Uiso calc 0.299(9) B 2
H H12D 0.6327 0.6850 0.0653 0.111 Uiso calc 0.299(9) B 2
O O4' 0.6138(17) 0.7934(8) 0.1249(11) 0.130(7) Uani d 0.299(9) A 2
H H4' 0.6945 0.8099 0.1022 0.195 Uiso calc 0.299(9) B 2
H H14C 0.1848 0.8266 0.1695 0.082 Uiso calc 0.329(8) D 2
H H14D 0.3292 0.8784 0.1418 0.082 Uiso calc 0.329(8) D 2
O O5' 0.1495(14) 0.9722(7) 0.0798(9) 0.141(6) Uani d 0.329(8) C 2
H H5' 0.1913 1.0077 0.0330 0.212 Uiso d 0.329(8) D 2
H H7'1 0.0479 0.7232 0.0571 0.094 Uiso calc 0.434(7) F 2
H H7'2 0.1053 0.6070 0.0453 0.094 Uiso calc 0.434(7) F 2
O O6' -0.0404(6) 0.6090(5) 0.1422(5) 0.074(2) Uani d 0.434(7) E 2
H H6' -0.0684 0.6440 0.1781 0.111 Uiso calc 0.434(7) F 2
N N2 0.3447(3) 0.68177(19) 0.09357(14) 0.0369(5) Uani d 1 . .
C C8 0.2173(3) 0.6257(3) 0.1464(2) 0.0472(7) Uani d 1 . .
H H8A 0.2575 0.5466 0.1713 0.057 Uiso calc 1 E 1
H H8B 0.1861 0.6516 0.1987 0.057 Uiso calc 1 E 1
C C9 0.4633(4) 0.5148(3) 0.0416(2) 0.0559(8) Uani d 1 . .
H H9A 0.5367 0.4913 0.0905 0.067 Uiso calc 1 . .
H H9B 0.3801 0.4769 0.0654 0.067 Uiso calc 1 . .
C C10 0.4042(3) 0.6398(2) 0.01308(18) 0.0424(6) Uani d 1 . .
H H10A 0.3232 0.6607 -0.0309 0.051 Uiso calc 1 . .
H H10B 0.4854 0.6765 -0.0187 0.051 Uiso calc 1 . .
C C11 0.4673(3) 0.6526(3) 0.1644(2) 0.0528(8) Uani d 1 . .
H H11A 0.4268 0.6852 0.2118 0.063 Uiso calc 1 A 1
H H11B 0.4898 0.5728 0.1943 0.063 Uiso calc 1 A 1
C C13 0.2875(4) 0.8067(2) 0.0507(2) 0.0485(7) Uani d 1 . .
H H13A 0.3672 0.8375 0.0103 0.058 Uiso calc 1 C 1
H H13B 0.2020 0.8194 0.0119 0.058 Uiso calc 1 C 1
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Zn1 0.02578(15) 0.03610(17) 0.03580(16) -0.00251(11) 0.00140(11) -0.01242(13)
S1 0.0344(4) 0.0688(5) 0.0720(5) -0.0009(4) 0.0130(4) -0.0290(4)
S2 0.0335(4) 0.0567(4) 0.0376(3) -0.0042(3) 0.0051(3) -0.0122(3)
S3 0.0283(3) 0.0377(3) 0.0515(4) -0.0017(3) 0.0002(3) -0.0112(3)
S4 0.0327(3) 0.0404(4) 0.0361(3) -0.0009(3) 0.0001(3) -0.0047(3)
S5 0.0329(3) 0.0352(3) 0.0331(3) -0.0036(2) 0.0006(2) -0.0070(3)
S6 0.0228(3) 0.0394(3) 0.0415(3) -0.0072(2) -0.0022(2) -0.0198(3)
S7 0.0306(3) 0.0353(3) 0.0433(3) -0.0053(2) 0.0013(2) -0.0211(3)
S8 0.0252(3) 0.0344(3) 0.0413(3) -0.0095(2) -0.0010(2) -0.0175(3)
S9 0.0248(3) 0.0339(3) 0.0393(3) -0.0058(2) 0.0003(2) -0.0191(3)
S10 0.0227(3) 0.0550(4) 0.0645(5) -0.0040(3) 0.0011(3) -0.0325(4)
C1 0.0292(13) 0.0487(16) 0.0478(15) -0.0086(11) 0.0008(11) -0.0209(13)
C2 0.0227(11) 0.0323(12) 0.0376(12) -0.0060(9) -0.0006(9) -0.0155(10)
C3 0.0250(12) 0.0392(13) 0.0336(12) -0.0071(10) -0.0013(9) -0.0154(11)
C4 0.0243(11) 0.0270(11) 0.0302(11) -0.0069(8) 0.0000(9) -0.0092(9)
C5 0.0221(11) 0.0291(11) 0.0314(11) -0.0057(8) 0.0015(9) -0.0108(9)
C6 0.0245(11) 0.0317(12) 0.0356(12) -0.0057(9) 0.0005(9) -0.0125(10)
O1 0.0740(18) 0.0860(19) 0.0353(11) 0.0018(14) 0.0146(11) -0.0034(11)
O2 0.0394(12) 0.0719(15) 0.0470(12) -0.0044(10) 0.0077(9) -0.0093(11)
O3 0.0262(10) 0.0638(14) 0.0569(13) -0.0061(9) 0.0003(9) -0.0119(11)
N1 0.0251(9) 0.0245(9) 0.0274(9) -0.0024(7) 0.0012(7) -0.0098(8)
C15 0.0380(15) 0.0541(17) 0.0509(16) -0.0195(13) 0.0036(12) -0.0216(14)
C16 0.0303(12) 0.0256(11) 0.0416(13) -0.0056(9) 0.0032(10) -0.0123(10)
C17 0.0383(14) 0.0381(14) 0.0314(12) 0.0051(11) 0.0017(10) -0.0149(11)
C18 0.0304(12) 0.0279(11) 0.0297(11) 0.0035(9) 0.0005(9) -0.0124(10)
C19 0.0318(13) 0.0392(13) 0.0294(12) -0.0043(10) 0.0028(9) -0.0154(10)
C20 0.0457(16) 0.0521(17) 0.0334(13) -0.0116(13) 0.0064(12) -0.0067(12)
C21 0.0285(12) 0.0314(12) 0.0326(12) -0.0051(9) -0.0015(9) -0.0117(10)
C22 0.0276(12) 0.0344(13) 0.0438(14) -0.0025(10) -0.0024(10) -0.0116(11)
C12 0.052(2) 0.166(5) 0.070(3) -0.045(3) -0.0022(19) -0.038(3)
O4 0.063(3) 0.174(6) 0.073(3) -0.052(3) 0.000(2) -0.052(3)
C14 0.074(3) 0.055(2) 0.081(3) -0.0139(18) 0.016(2) -0.032(2)
O5 0.064(3) 0.090(3) 0.081(3) -0.011(2) 0.019(2) -0.051(3)
C7 0.050(2) 0.100(3) 0.085(3) -0.029(2) -0.008(2) -0.022(2)
O6 0.063(4) 0.155(7) 0.160(7) -0.022(4) -0.014(4) -0.027(6)
C12' 0.052(2) 0.166(5) 0.070(3) -0.045(3) -0.0022(19) -0.038(3)
O4' 0.118(12) 0.135(14) 0.144(14) -0.061(10) 0.011(10) -0.038(11)
C14' 0.074(3) 0.055(2) 0.081(3) -0.0139(18) 0.016(2) -0.032(2)
O5' 0.147(13) 0.120(11) 0.165(13) -0.029(9) 0.023(10) -0.064(10)
C7' 0.050(2) 0.100(3) 0.085(3) -0.029(2) -0.008(2) -0.022(2)
O6' 0.054(4) 0.075(5) 0.092(5) -0.017(3) 0.008(3) -0.026(4)
N2 0.0359(12) 0.0431(12) 0.0289(10) -0.0098(9) -0.0011(9) -0.0073(9)
C8 0.0456(17) 0.0516(17) 0.0398(15) -0.0170(13) 0.0037(12) -0.0064(13)
C9 0.065(2) 0.0458(17) 0.0473(17) 0.0007(15) -0.0007(15) -0.0111(14)
C10 0.0466(16) 0.0435(15) 0.0310(13) -0.0018(12) -0.0026(11) -0.0092(11)
C11 0.0431(17) 0.082(2) 0.0343(14) -0.0149(16) -0.0041(12) -0.0180(15)
C13 0.0537(18) 0.0422(16) 0.0448(15) -0.0095(13) 0.0081(13) -0.0111(13)
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_site_symmetry_1
_geom_angle
S5 Zn1 S4 . 95.39(4)
S5 Zn1 S7 . 114.65(5)
S4 Zn1 S7 . 112.42(4)
S5 Zn1 S6 . 119.13(4)
S4 Zn1 S6 . 121.38(4)
S7 Zn1 S6 . 95.16(4)
C1 S2 C3 . 98.74(13)
C1 S3 C2 . 98.65(13)
C3 S4 Zn1 . 94.44(9)
C2 S5 Zn1 . 94.63(9)
C5 S6 Zn1 . 95.26(8)
C4 S7 Zn1 . 95.17(9)
C6 S8 C4 . 98.40(11)
C6 S9 C5 . 97.96(12)
S1 C1 S3 . 123.13(18)
S1 C1 S2 . 124.60(18)
S3 C1 S2 . 112.26(15)
C3 C2 S5 . 127.41(19)
C3 C2 S3 . 115.23(18)
S5 C2 S3 . 117.34(14)
C2 C3 S4 . 127.16(19)
C2 C3 S2 . 115.10(19)
S4 C3 S2 . 117.70(15)
C5 C4 S7 . 127.82(18)
C5 C4 S8 . 115.32(18)
S7 C4 S8 . 116.85(13)
C4 C5 S6 . 126.34(18)
C4 C5 S9 . 115.79(18)
S6 C5 S9 . 117.87(14)
S10 C6 S8 . 122.11(15)
S10 C6 S9 . 125.45(15)
S8 C6 S9 . 112.43(13)
C20 O1 H1 . 109.5
C22 O2 H2 . 109.5
C15 O3 H3 . 109.5
C19 N1 C21 . 111.68(18)
C19 N1 C16 . 107.84(18)
C21 N1 C16 . 108.20(18)
C19 N1 C18 . 109.04(17)
C21 N1 C18 . 108.76(18)
C16 N1 C18 . 111.34(18)
O3 C15 C16 . 114.3(2)
O3 C15 H15A . 108.7
C16 C15 H15A . 108.7
O3 C15 H15B . 108.7
C16 C15 H15B . 108.7
H15A C15 H15B . 107.6
C15 C16 N1 . 117.8(2)
C15 C16 H16A . 107.9
N1 C16 H16A . 107.9
C15 C16 H16B . 107.9
N1 C16 H16B . 107.9
H16A C16 H16B . 107.2
C17 C17 C18 2_676 109.6(3)
C17 C17 H17A 2_676 109.8
C18 C17 H17A . 109.8
C17 C17 H17B 2_676 109.8
C18 C17 H17B . 109.8
H17A C17 H17B . 108.2
C17 C18 N1 . 115.26(19)
C17 C18 H18A . 108.5
N1 C18 H18A . 108.5
C17 C18 H18B . 108.5
N1 C18 H18B . 108.5
H18A C18 H18B . 107.5
N1 C19 C20 . 116.6(2)
N1 C19 H19A . 108.1
C20 C19 H19A . 108.1
N1 C19 H19B . 108.1
C20 C19 H19B . 108.1
H19A C19 H19B . 107.3
O1 C20 C19 . 107.3(3)
O1 C20 H20A . 110.3
C19 C20 H20A . 110.3
O1 C20 H20B . 110.3
C19 C20 H20B . 110.3
H20A C20 H20B . 108.5
C22 C21 N1 . 117.3(2)
C22 C21 H21A . 108.0
N1 C21 H21A . 108.0
C22 C21 H21B . 108.0
N1 C21 H21B . 108.0
H21A C21 H21B . 107.2
O2 C22 C21 . 113.1(2)
O2 C22 H22A . 109.0
C21 C22 H22A . 109.0
O2 C22 H22B . 109.0
C21 C22 H22B . 109.0
H22A C22 H22B . 107.8
O4 C12 C11 . 110.5(4)
O4 C12 H12A . 109.6
C11 C12 H12A . 109.5
O4 C12 H12B . 109.6
C11 C12 H12B . 109.6
H12A C12 H12B . 108.1
C12 O4 H4 . 100.0
O5 C14 C13 . 113.3(3)
O5 C14 H14A . 108.9
C13 C14 H14A . 108.9
O5 C14 H14B . 108.9
C13 C14 H14B . 108.9
H14A C14 H14B . 107.7
C14 O5 H5 . 112.3
O6 C7 C8 . 109.5(5)
O6 C7 H7A . 109.8
C8 C7 H7A . 109.8
O6 C7 H7B . 109.8
C8 C7 H7B . 109.8
H7A C7 H7B . 108.2
C7 O6 H6 . 109.5
C11 N2 C8 . 105.6(2)
C11 N2 C10 . 111.1(2)
C8 N2 C10 . 110.7(2)
C11 N2 C13 . 112.3(2)
C8 N2 C13 . 110.9(2)
C10 N2 C13 . 106.4(2)
C7 C8 N2 . 115.9(3)
C7 C8 H8A . 108.3
N2 C8 H8A . 108.3
C7 C8 H8B . 108.3
N2 C8 H8B . 108.3
H8A C8 H8B . 107.4
C9 C9 C10 2_665 109.6(3)
C9 C9 H9A 2_665 109.8
C10 C9 H9A . 109.8
C9 C9 H9B 2_665 109.8
C10 C9 H9B . 109.8
H9A C9 H9B . 108.2
C9 C10 N2 . 114.5(2)
C9 C10 H10A . 108.6
N2 C10 H10A . 108.6
C9 C10 H10B . 108.6
N2 C10 H10B . 108.6
H10A C10 H10B . 107.6
C12 C11 N2 . 116.3(3)
C12 C11 H11A . 108.2
N2 C11 H11A . 108.2
C12 C11 H11B . 108.2
N2 C11 H11B . 108.2
H11A C11 H11B . 107.4
C14 C13 N2 . 116.5(3)
C14 C13 H13A . 108.2
N2 C13 H13A . 108.2
C14 C13 H13B . 108.2
N2 C13 H13B . 108.2
H13A C13 H13B . 107.3
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Zn1 S5 . 2.3384(11)
Zn1 S4 . 2.3467(11)
Zn1 S7 . 2.3468(13)
Zn1 S6 . 2.3487(10)
S1 C1 . 1.666(3)
S2 C1 . 1.715(3)
S2 C3 . 1.748(3)
S3 C1 . 1.710(3)
S3 C2 . 1.753(3)
S4 C3 . 1.744(3)
S5 C2 . 1.740(3)
S6 C5 . 1.754(3)
S7 C4 . 1.739(2)
S8 C6 . 1.726(3)
S8 C4 . 1.751(3)
S9 C6 . 1.730(3)
S9 C5 . 1.755(2)
S10 C6 . 1.653(3)
C2 C3 . 1.355(4)
C4 C5 . 1.359(3)
O1 C20 . 1.419(4)
O1 H1 . 0.8200
O2 C22 . 1.416(3)
O2 H2 . 0.8200
O3 C15 . 1.422(4)
O3 H3 . 0.8200
N1 C19 . 1.517(3)
N1 C21 . 1.525(3)
N1 C16 . 1.526(3)
N1 C18 . 1.529(3)
C15 C16 . 1.515(4)
C15 H15A . 0.9700
C15 H15B . 0.9700
C16 H16A . 0.9700
C16 H16B . 0.9700
C17 C17 2_676 1.517(5)
C17 C18 . 1.520(3)
C17 H17A . 0.9700
C17 H17B . 0.9700
C18 H18A . 0.9700
C18 H18B . 0.9700
C19 C20 . 1.520(4)
C19 H19A . 0.9700
C19 H19B . 0.9700
C20 H20A . 0.9700
C20 H20B . 0.9700
C21 C22 . 1.520(3)
C21 H21A . 0.9700
C21 H21B . 0.9700
C22 H22A . 0.9700
C22 H22B . 0.9700
C12 O4 . 1.384(5)
C12 C11 . 1.501(5)
C12 H12A . 0.9700
C12 H12B . 0.9700
O4 H4 . 0.8200
C14 O5 . 1.360(5)
C14 C13 . 1.506(5)
C14 H14A . 0.9700
C14 H14B . 0.9700
O5 H5 . 0.8200
C7 O6 . 1.387(6)
C7 C8 . 1.510(5)
C7 H7A . 0.9700
C7 H7B . 0.9700
O6 H6 . 0.8200
O4' H4' . 0.8200
O5' H5' . 0.8200
O6' H6' . 0.8200
N2 C11 . 1.517(4)
N2 C8 . 1.524(4)
N2 C10 . 1.525(3)
N2 C13 . 1.526(4)
C8 H8A . 0.9700
C8 H8B . 0.9700
C9 C9 2_665 1.511(6)
C9 C10 . 1.524(4)
C9 H9A . 0.9700
C9 H9B . 0.9700
C10 H10A . 0.9700
C10 H10B . 0.9700
C11 H11A . 0.9700
C11 H11B . 0.9700
C13 H13A . 0.9700
C13 H13B . 0.9700
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O1 H1 O5 1_655 0.82 2.03 2.800(5) 156.7
O2 H2 O5 1_655 0.82 1.93 2.668(5) 149.2
O3 H3 O2 1_455 0.82 2.16 2.923(3) 154.0
O4 H4 O6 1_655 0.82 2.07 2.887(8) 179.3
O5 H5 O6 . 0.82 1.79 2.615(9) 179.2
O6 H6 S2 2_665 0.82 2.92 3.540(8) 133.5
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_site_symmetry_1
_geom_torsion
C2 S3 C1 S1 . -179.27(18)
C2 S3 C1 S2 . 1.05(18)
C3 S2 C1 S1 . 178.89(19)
C3 S2 C1 S3 . -1.43(18)
Zn1 S5 C2 C3 . 7.0(2)
Zn1 S5 C2 S3 . -175.04(12)
C1 S3 C2 C3 . -0.1(2)
C1 S3 C2 S5 . -178.35(15)
S5 C2 C3 S4 . -0.1(4)
S3 C2 C3 S4 . -178.16(14)
S5 C2 C3 S2 . 177.16(14)
S3 C2 C3 S2 . -0.9(3)
Zn1 S4 C3 C2 . -6.8(2)
Zn1 S4 C3 S2 . 175.99(13)
C1 S2 C3 C2 . 1.4(2)
C1 S2 C3 S4 . 178.98(15)
Zn1 S7 C4 C5 . -1.2(2)
Zn1 S7 C4 S8 . 177.39(12)
C6 S8 C4 C5 . 3.0(2)
C6 S8 C4 S7 . -175.81(14)
S7 C4 C5 S6 . -2.9(3)
S8 C4 C5 S6 . 178.43(13)
S7 C4 C5 S9 . 176.60(14)
S8 C4 C5 S9 . -2.0(3)
Zn1 S6 C5 C4 . 5.0(2)
Zn1 S6 C5 S9 . -174.57(12)
C6 S9 C5 C4 . 0.1(2)
C6 S9 C5 S6 . 179.63(14)
C4 S8 C6 S10 . 177.80(16)
C4 S8 C6 S9 . -2.82(16)
C5 S9 C6 S10 . -178.71(17)
C5 S9 C6 S8 . 1.93(16)
O3 C15 C16 N1 . -86.4(3)
C19 N1 C16 C15 . -65.9(3)
C21 N1 C16 C15 . 173.2(2)
C18 N1 C16 C15 . 53.7(3)
C17 C17 C18 N1 2_676 -172.2(3)
C19 N1 C18 C17 . -178.3(2)
C21 N1 C18 C17 . -56.3(3)
C16 N1 C18 C17 . 62.8(3)
C21 N1 C19 C20 . -63.6(3)
C16 N1 C19 C20 . 177.6(2)
C18 N1 C19 C20 . 56.6(3)
N1 C19 C20 O1 . 179.3(2)
C19 N1 C21 C22 . -52.4(3)
C16 N1 C21 C22 . 66.2(3)
C18 N1 C21 C22 . -172.8(2)
N1 C21 C22 O2 . 90.2(3)
O6 C7 C8 N2 . -92.6(5)
C11 N2 C8 C7 . 178.7(3)
C10 N2 C8 C7 . -61.0(4)
C13 N2 C8 C7 . 56.8(4)
C9 C9 C10 N2 2_665 -172.9(3)
C11 N2 C10 C9 . 59.0(3)
C8 N2 C10 C9 . -57.9(3)
C13 N2 C10 C9 . -178.5(3)
O4 C12 C11 N2 . 160.9(4)
C8 N2 C11 C12 . 174.2(4)
C10 N2 C11 C12 . 54.1(4)
C13 N2 C11 C12 . -64.9(4)
O5 C14 C13 N2 . -69.8(5)
C11 N2 C13 C14 . -51.4(4)
C8 N2 C13 C14 . 66.4(4)
C10 N2 C13 C14 . -173.1(3)
_cod_database_fobs_code 2238212
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