#------------------------------------------------------------------------------
#$Date: 2021-07-05 20:28:38 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267143 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/72/7707259.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_7707259
loop_
_publ_author_name
'Alba, Laurenzo D. V.'
'Hatanaka, Tsubasa'
'Franco, Francisco C.'
'Nojiri, Masaki'
'Noel, Marissa G.'
'Funahashi, Yasuhiro'
_publ_section_title
;
 Complex formation of silver(I) ions with a glucosinolate derivative:
 structural and mechanistic insights into myrosinase-mimicking C-S bond
 cleavage.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8292
_journal_page_last               8296
_journal_paper_doi               10.1039/d1dt00695a
_journal_volume                  50
_journal_year                    2021
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C18 H24 K N O13 S2'
_chemical_formula_sum            'C18 H24 K N O13 S2'
_chemical_formula_weight         565.60
_chemical_name_systematic        O-acetylsinigrin
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-03-24
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-03-30 deposited with the CCDC.	2021-04-22 downloaded from the CCDC.
;
_cell_angle_alpha                101.321(2)
_cell_angle_beta                 110.969(2)
_cell_angle_gamma                97.225(2)
_cell_formula_units_Z            2
_cell_length_a                   9.0195(2)
_cell_length_b                   12.3261(4)
_cell_length_c                   12.5871(3)
_cell_measurement_reflns_used    14835
_cell_measurement_temperature    173
_cell_measurement_theta_max      30.0900
_cell_measurement_theta_min      1.7860
_cell_volume                     1251.57(6)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXD  (Sheldrick, 2008)'
_diffrn_ambient_temperature      173
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.837
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -7.00  29.00   0.50    1.84    --   12.33  57.00 150.00   72
  2  ω     60.00  85.00   0.50    1.84    --   12.33  57.00 150.00   50
  3  ω    -47.00 -20.00   0.50    1.84    --   12.33 -19.00-180.00   54
  4  ω    -11.00  52.00   0.50    1.84    --   12.33 -99.00  60.00  126
  5  ω      9.00  46.00   0.50    1.84    --   12.33-100.00 116.00   74
  6  ω    -76.00  16.00   0.50    1.84    --   -7.01 -57.00 150.00  184
  7  ω    -46.00   3.00   0.50    1.84    --   -7.01 100.00-137.00   98
  8  ω    -29.00  63.00   0.50    1.84    --   -7.01  57.00 -60.00  184
  9  ω    -17.00  14.00   0.50    1.84    --   -7.01 -77.00-120.00   62
 10  ω    -65.00 -26.00   0.50    1.84    --   -7.01 -77.00-120.00   78
 11  ω     -1.00  24.00   0.50    1.82    --   -7.17 -19.00  30.00   50
 12  ω    -45.00 -20.00   0.50    1.84    --   -7.17 100.00-137.00   50
 13  ω    -24.00  22.00   0.50    1.84    --   -7.17 -77.00-150.00   92
 14  ω    -73.00 -47.00   0.50    1.84    --   -7.17 -77.00-150.00   52
 15  ω    -11.00  16.00   0.50    1.84    --   12.33 -99.00 -30.00   54
 16  ω    -10.00  88.00   0.50    1.84    --   12.33  37.00  60.00  196
 17  ω    -15.00  11.00   0.50    1.84    --   12.33  77.00  60.00   52
 18  ω     21.00  52.00   0.50    1.84    --   12.33 -99.00 -30.00   62
 19  ω      5.00  90.00   0.50    1.84    --   12.33  37.00 -30.00  170
 20  ω     46.00  87.00   0.50    1.84    --   12.33  77.00  60.00   82
 21  ω     24.00  60.00   0.50    1.84    --   14.00-110.00 164.62   72
 22  ω     22.00  48.00   0.50    1.84    --   14.00 -87.00-166.39   52
 23  ω     17.00  57.00   0.50    1.84    --   14.00-106.00 -92.47   80
 24  ω     -4.00  21.00   0.50    1.84    --   12.33-100.00 116.00   50
 25  ω     27.00  52.00   0.50    1.84    --   12.33-100.00 116.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0124554000
_diffrn_orient_matrix_UB_12      0.0562017000
_diffrn_orient_matrix_UB_13      0.0065318000
_diffrn_orient_matrix_UB_21      -0.0451688000
_diffrn_orient_matrix_UB_22      -0.0102639000
_diffrn_orient_matrix_UB_23      0.0343236000
_diffrn_orient_matrix_UB_31      0.0723741000
_diffrn_orient_matrix_UB_32      0.0185883000
_diffrn_orient_matrix_UB_33      0.0518286000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_av_unetI/netI     0.0551
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.837
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            37676
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.778
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.125
_diffrn_reflns_theta_min         1.725
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.444
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70655
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_description       plate
_exptl_crystal_F_000             588
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.127
_exptl_crystal_size_min          0.037
_refine_diff_density_max         0.441
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details
;
 Flack x determined using 4138 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     639
_refine_ls_number_reflns         12544
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0441
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0556P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0993
_refine_ls_wR_factor_ref         0.1049
_reflns_Friedel_coverage         0.861
_reflns_Friedel_fraction_full    0.988
_reflns_Friedel_fraction_max     0.720
_reflns_number_gt                10295
_reflns_number_total             12544
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00695a2.cif
_cod_data_source_block           alba200805
_cod_depositor_comments
'Adding full bibliography for 7707258--7707259.cif.'
_cod_database_code               7707259
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C18 H28 K N O13 S2 '
_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.
;
_shelx_estimated_absorpt_t_max   0.984
_shelx_estimated_absorpt_t_min   0.825
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C3(H3), C2B(H2B), C2(H2), C1B(H1B), C1(H1), C4(H4), C3B(H3B), C4B(H4B),
 C5B(H5B), C5(H5)
2.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C6B(H6BA,H6BB), C6(H6A,H6B), C14B(H14C,H14D)
2.c Aromatic/amide H refined with riding coordinates:
 C15B(H15B), C15(H15)
2.d X=CH2 refined with riding coordinates:
 C16B(H16A,H16B), C16(H16C,H16D)
2.e Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C), C34B(H34D,H34E,H34F), C31B(H31A,H31B,H31C), C31(H31D,
 H31E,H31F), C28(H28A,H28B,H28C), C28B(H28D,H28E,H28F), C25B(H25A,H25B,H25C),
 C25(H25D,H25E,H25F)
;
_olex2_exptl_crystal_mounting_method loop
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.691
_oxdiff_exptl_absorpt_empirical_full_min 0.604
loop_
_space_group_symop_operation_xyz
'x, y, z'
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
S12B S 0.67904(10) 0.95910(7) 0.62466(7) 0.0263(2) Uani 1 1 d . . . . .
S12 S 1.15484(10) 0.93278(7) 1.11752(7) 0.0264(2) Uani 1 1 d . . . . .
S19 S 1.07605(10) 1.21943(8) 1.32807(7) 0.0270(2) Uani 1 1 d . . . . .
S19B S 0.58852(11) 1.25181(8) 0.82495(8) 0.0300(2) Uani 1 1 d . . . . .
O9B O 0.8436(3) 0.5976(2) 0.5063(2) 0.0280(6) Uani 1 1 d . . . . .
O8 O 1.4096(3) 0.8283(2) 1.0409(2) 0.0277(6) Uani 1 1 d . . . . .
O9 O 1.3278(3) 0.5703(2) 1.0042(2) 0.0271(6) Uani 1 1 d . . . . .
O7B O 0.4848(3) 0.7695(2) 0.4891(2) 0.0255(5) Uani 1 1 d . . . . .
O24 O 1.5619(3) 0.7883(3) 1.2084(2) 0.0375(7) Uani 1 1 d . . . . .
C3 C 1.2305(4) 0.6425(3) 0.9459(3) 0.0239(7) Uani 1 1 d . . . . .
H3 H 1.256504 0.653103 0.877292 0.029 Uiso 1 1 calc R U . . .
O7 O 0.9740(3) 0.7540(2) 0.9508(2) 0.0262(5) Uani 1 1 d . . . . .
O18 O 1.1110(3) 1.1139(2) 1.2443(2) 0.0326(6) Uani 1 1 d . . . . .
O10B O 0.5080(3) 0.4940(2) 0.3346(2) 0.0285(6) Uani 1 1 d . . . . .
O18B O 0.6132(3) 1.1372(2) 0.7461(2) 0.0314(6) Uani 1 1 d . . . . .
O8B O 0.9055(3) 0.8389(2) 0.5234(2) 0.0270(5) Uani 1 1 d . . . . .
O21 O 0.9064(3) 1.2196(2) 1.2706(2) 0.0348(6) Uani 1 1 d . . . . .
O10 O 1.0247(3) 0.4809(2) 0.8111(2) 0.0275(6) Uani 1 1 d . . . . .
C2B C 0.7697(4) 0.7747(3) 0.5343(3) 0.0233(7) Uani 1 1 d . . . . .
H2B H 0.799746 0.768306 0.617033 0.028 Uiso 1 1 calc R U . . .
O30B O 0.5710(4) 0.3853(2) 0.4616(3) 0.0394(7) Uani 1 1 d . . . . .
C2 C 1.2640(4) 0.7572(3) 1.0327(3) 0.0228(7) Uani 1 1 d . . . . .
H2 H 1.276773 0.746574 1.112029 0.027 Uiso 1 1 calc R U . . .
N17B N 0.5242(4) 1.1278(3) 0.6240(3) 0.0294(7) Uani 1 1 d . . . . .
O30 O 1.0408(3) 0.3718(2) 0.9376(2) 0.0365(7) Uani 1 1 d . . . . .
O24B O 1.0708(3) 0.8387(3) 0.7051(3) 0.0459(8) Uani 1 1 d . . . . .
O11B O 0.1538(3) 0.6823(2) 0.3560(2) 0.0348(6) Uani 1 1 d . . . . .
O11 O 0.6773(3) 0.6914(2) 0.7798(2) 0.0314(6) Uani 1 1 d . . . . .
O22B O 0.4159(3) 1.2424(3) 0.7874(2) 0.0413(7) Uani 1 1 d . . . . .
O33 O 0.4472(3) 0.5607(2) 0.6758(2) 0.0378(7) Uani 1 1 d . . . . .
C1B C 0.6317(4) 0.8384(3) 0.5019(3) 0.0226(7) Uani 1 1 d . . . . .
H1B H 0.619192 0.862609 0.428392 0.027 Uiso 1 1 calc R U . . .
C14 C 1.0302(7) 1.0423(4) 0.9322(4) 0.0521(14) Uani 1 1 d . . . . .
H14A H 0.969908 0.965955 0.880894 0.063 Uiso 1 1 calc R U . . .
H14B H 0.956587 1.095374 0.913874 0.063 Uiso 1 1 calc R U . . .
O22 O 1.1823(3) 1.3195(2) 1.3330(2) 0.0354(6) Uani 1 1 d . . . . .
C13B C 0.5461(4) 1.0429(3) 0.5607(3) 0.0262(8) Uani 1 1 d . . . . .
O27B O 0.8537(4) 0.5116(2) 0.3341(2) 0.0379(7) Uani 1 1 d . . . . .
N17 N 1.0569(5) 1.1256(3) 1.1262(3) 0.0366(8) Uani 1 1 d . . . . .
C32B C 0.0446(4) 0.6517(3) 0.2431(3) 0.0296(8) Uani 1 1 d . . . . .
C23B C 1.0506(4) 0.8678(3) 0.6164(3) 0.0310(8) Uani 1 1 d . . . . .
C1 C 1.1311(4) 0.8235(3) 0.9909(3) 0.0230(7) Uani 1 1 d . . . . .
H1 H 1.142696 0.857505 0.927661 0.028 Uiso 1 1 calc R U . . .
C4 C 1.0544(4) 0.5814(3) 0.9031(3) 0.0236(7) Uani 1 1 d . . . . .
H4 H 1.032213 0.560616 0.969712 0.028 Uiso 1 1 calc R U . . .
C32 C 0.5155(4) 0.6579(3) 0.7264(3) 0.0279(8) Uani 1 1 d . . . . .
C3B C 0.7237(4) 0.6582(3) 0.4504(3) 0.0246(7) Uani 1 1 d . . . . .
H3B H 0.727512 0.664499 0.373324 0.030 Uiso 1 1 calc R U . . .
O20 O 1.1228(3) 1.1853(2) 1.4365(2) 0.0376(7) Uani 1 1 d . . . . .
C13 C 1.0743(5) 1.0399(3) 1.0591(3) 0.0310(8) Uani 1 1 d . . . . .
C4B C 0.5565(4) 0.5941(3) 0.4309(3) 0.0259(8) Uani 1 1 d . . . . .
H4B H 0.559768 0.572574 0.504113 0.031 Uiso 1 1 calc R U . . .
C29B C 0.5249(5) 0.3935(3) 0.3623(4) 0.0320(8) Uani 1 1 d . . . . .
C5B C 0.4314(4) 0.6673(3) 0.3962(3) 0.0256(8) Uani 1 1 d . . . . .
H5B H 0.420930 0.684394 0.319755 0.031 Uiso 1 1 calc R U . . .
O33B O 0.0434(4) 0.5716(2) 0.1717(2) 0.0412(7) Uani 1 1 d . . . . .
C5 C 0.9451(4) 0.6593(3) 0.8530(3) 0.0251(7) Uani 1 1 d . . . . .
H5 H 0.973904 0.685824 0.791289 0.030 Uiso 1 1 calc R U . . .
C29 C 1.0203(5) 0.3804(3) 0.8411(3) 0.0318(9) Uani 1 1 d . . . . .
O20B O 0.6717(4) 1.2387(3) 0.9411(2) 0.0409(7) Uani 1 1 d . . . . .
C34 C 0.4367(5) 0.7561(4) 0.7365(4) 0.0355(9) Uani 1 1 d . . . . .
H34A H 0.464060 0.791640 0.819859 0.053 Uiso 1 1 calc R U . . .
H34B H 0.318545 0.730156 0.695490 0.053 Uiso 1 1 calc R U . . .
H34C H 0.475568 0.811398 0.700878 0.053 Uiso 1 1 calc R U . . .
O21B O 0.6662(4) 1.3447(2) 0.7962(3) 0.0420(7) Uani 1 1 d . . . . .
C6B C 0.2688(4) 0.6114(3) 0.3899(3) 0.0321(8) Uani 1 1 d . . . . .
H6BA H 0.229376 0.536668 0.331581 0.038 Uiso 1 1 calc R U . . .
H6BB H 0.279943 0.599463 0.467681 0.038 Uiso 1 1 calc R U . . .
O27 O 1.5299(4) 0.6274(3) 0.9491(3) 0.0433(7) Uani 1 1 d . . . . .
C6 C 0.7669(4) 0.6033(3) 0.8034(3) 0.0293(8) Uani 1 1 d . . . . .
H6A H 0.738528 0.543402 0.729980 0.035 Uiso 1 1 calc R U . . .
H6B H 0.741110 0.568485 0.860995 0.035 Uiso 1 1 calc R U . . .
C34B C -0.0687(5) 0.7302(4) 0.2218(4) 0.0379(9) Uani 1 1 d . . . . .
H34D H -0.161005 0.704456 0.241051 0.057 Uiso 1 1 calc R U . . .
H34E H -0.108266 0.731230 0.138697 0.057 Uiso 1 1 calc R U . . .
H34F H -0.011685 0.806623 0.271503 0.057 Uiso 1 1 calc R U . . .
C23 C 1.5513(4) 0.8371(3) 1.1328(3) 0.0304(8) Uani 1 1 d . . . . .
C14B C 0.4567(5) 1.0210(3) 0.4291(3) 0.0319(9) Uani 1 1 d . . . . .
H14C H 0.404751 0.939469 0.395681 0.038 Uiso 1 1 calc R U . . .
H14D H 0.369120 1.064104 0.413667 0.038 Uiso 1 1 calc R U . . .
C26 C 1.4728(5) 0.5674(3) 0.9953(3) 0.0299(8) Uani 1 1 d . . . . .
C15B C 0.5620(6) 1.0526(3) 0.3670(3) 0.0369(9) Uani 1 1 d . . . . .
H15B H 0.511807 1.035748 0.283542 0.044 Uiso 1 1 calc R U . . .
C31B C 0.4821(6) 0.3011(4) 0.2539(4) 0.0421(10) Uani 1 1 d . . . . .
H31A H 0.404471 0.320220 0.186442 0.063 Uiso 1 1 calc R U . . .
H31B H 0.433122 0.230198 0.263754 0.063 Uiso 1 1 calc R U . . .
H31C H 0.580580 0.292105 0.239932 0.063 Uiso 1 1 calc R U . . .
C26B C 0.8962(5) 0.5257(3) 0.4396(3) 0.0313(8) Uani 1 1 d . . . . .
C31 C 0.9890(7) 0.2857(4) 0.7363(4) 0.0480(12) Uani 1 1 d . . . . .
H31D H 0.913883 0.301326 0.665334 0.072 Uiso 1 1 calc R U . . .
H31E H 0.940826 0.214772 0.746659 0.072 Uiso 1 1 calc R U . . .
H31F H 1.091635 0.278891 0.728004 0.072 Uiso 1 1 calc R U . . .
C16B C 0.7158(6) 1.1009(4) 0.4156(4) 0.0512(12) Uani 1 1 d . . . . .
H16A H 0.771677 1.119501 0.498827 0.061 Uiso 1 1 calc R U . . .
H16B H 0.772110 1.117583 0.367858 0.061 Uiso 1 1 calc R U . . .
C28 C 1.5485(5) 0.4826(4) 1.0526(4) 0.0412(10) Uani 1 1 d . . . . .
H28A H 1.568774 0.504141 1.136597 0.062 Uiso 1 1 calc R U . . .
H28B H 1.651534 0.479696 1.043618 0.062 Uiso 1 1 calc R U . . .
H28C H 1.475073 0.407899 1.015490 0.062 Uiso 1 1 calc R U . . .
C28B C 1.0048(5) 0.4635(4) 0.5122(4) 0.0404(10) Uani 1 1 d . . . . .
H28D H 1.067258 0.512891 0.591702 0.061 Uiso 1 1 calc R U . . .
H28E H 1.079533 0.440358 0.476019 0.061 Uiso 1 1 calc R U . . .
H28F H 0.939268 0.396213 0.516786 0.061 Uiso 1 1 calc R U . . .
C15 C 1.1745(10) 1.0775(5) 0.9037(5) 0.0667(19) Uani 1 1 d . . . . .
H15 H 1.152257 1.084995 0.826148 0.080 Uiso 1 1 calc R U . . .
C16 C 1.3273(10) 1.0988(5) 0.9751(6) 0.083(2) Uani 1 1 d . . . . .
H16C H 1.355861 1.092456 1.053655 0.099 Uiso 1 1 calc R U . . .
H16D H 1.409865 1.120504 0.948499 0.099 Uiso 1 1 calc R U . . .
C25B C 1.1738(5) 0.9383(4) 0.5909(4) 0.0426(10) Uani 1 1 d . . . . .
H25A H 1.205086 0.890578 0.533949 0.064 Uiso 1 1 calc R U . . .
H25B H 1.269910 0.972771 0.663944 0.064 Uiso 1 1 calc R U . . .
H25C H 1.127653 0.998057 0.557993 0.064 Uiso 1 1 calc R U . . .
C25 C 1.6856(5) 0.9153(4) 1.1246(4) 0.0459(11) Uani 1 1 d . . . . .
H25D H 1.720590 0.875418 1.065339 0.069 Uiso 1 1 calc R U . . .
H25E H 1.777545 0.940210 1.201289 0.069 Uiso 1 1 calc R U . . .
H25F H 1.646646 0.981301 1.101750 0.069 Uiso 1 1 calc R U . . .
K35B K 0.40181(10) 0.33455(7) 0.59245(7) 0.0349(2) Uani 1 1 d . . . . .
K35 K 0.94730(11) 1.34329(7) 1.11382(7) 0.0380(2) 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'
K K 0.2009 0.2494 '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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
12 2 -12 0.0793
-12 -2 11 0.0325
-1 0 -16 0.2027
4 0 13 0.2023
1 -17 -1 0.0140
0 16 1 0.0102
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
C13B S12B C1B 101.96(16) . . ?
C13 S12 C1 104.57(17) . . ?
O21 S19 O18 106.01(16) . . ?
O21 S19 O20 116.30(17) . . ?
O22 S19 O18 105.53(16) . . ?
O22 S19 O21 113.12(17) . . ?
O22 S19 O20 114.11(17) . . ?
O20 S19 O18 99.84(15) . . ?
O22B S19B O18B 106.08(17) . . ?
O22B S19B O21B 112.80(18) . . ?
O20B S19B O18B 99.56(16) . . ?
O20B S19B O22B 115.90(18) . . ?
O20B S19B O21B 115.51(18) . . ?
O21B S19B O18B 104.88(17) . . ?
C26B O9B C3B 119.4(3) . . ?
C23 O8 C2 118.7(3) . . ?
C26 O9 C3 118.1(3) . . ?
C1B O7B C5B 113.7(3) . . ?
O9 C3 H3 109.9 . . ?
O9 C3 C2 109.8(3) . . ?
O9 C3 C4 106.2(3) . . ?
C2 C3 H3 109.9 . . ?
C4 C3 H3 109.9 . . ?
C4 C3 C2 111.0(3) . . ?
C1 O7 C5 111.9(3) . . ?
N17 O18 S19 109.2(2) . . ?
C29B O10B C4B 117.4(3) . . ?
N17B O18B S19B 108.8(2) . . ?
C23B O8B C2B 118.2(3) . . ?
S19 O21 K35 95.55(13) . . ?
C29 O10 C4 116.9(3) . . ?
O8B C2B H2B 110.1 . . ?
O8B C2B C1B 107.0(3) . . ?
O8B C2B C3B 107.9(3) . . ?
C1B C2B H2B 110.1 . . ?
C3B C2B H2B 110.1 . . ?
C3B C2B C1B 111.5(3) . . ?
C29B O30B K35B 130.7(3) . . ?
O8 C2 C3 109.7(3) . . ?
O8 C2 H2 110.0 . . ?
O8 C2 C1 104.4(3) . . ?
C3 C2 H2 110.0 . . ?
C3 C2 C1 112.5(3) . . ?
C1 C2 H2 110.0 . . ?
O18B N17B K35B 110.58(19) . 1_565 ?
C13B N17B O18B 110.4(3) . . ?
C13B N17B K35B 137.5(2) . 1_565 ?
C29 O30 K35 155.1(3) . 1_545 ?
C32B O11B C6B 117.2(3) . . ?
C32 O11 C6 116.2(3) . . ?
S19B O22B K35B 91.51(14) . 1_565 ?
C32 O33 K35B 160.1(3) . . ?
S12B C1B H1B 111.0 . . ?
O7B C1B S12B 106.4(2) . . ?
O7B C1B C2B 109.8(3) . . ?
O7B C1B H1B 111.0 . . ?
C2B C1B S12B 107.5(2) . . ?
C2B C1B H1B 111.0 . . ?
H14A C14 H14B 107.7 . . ?
C13 C14 H14A 108.8 . . ?
C13 C14 H14B 108.8 . . ?
C15 C14 H14A 108.8 . . ?
C15 C14 H14B 108.8 . . ?
C15 C14 C13 113.8(4) . . ?
S19 O22 K35B 90.55(13) . 1_666 ?
S19 O22 K35 91.51(13) . . ?
K35 O22 K35B 167.35(11) . 1_666 ?
N17B C13B S12B 121.0(3) . . ?
N17B C13B C14B 116.3(3) . . ?
C14B C13B S12B 122.7(3) . . ?
O18 N17 K35 110.8(2) . . ?
C13 N17 O18 109.4(3) . . ?
C13 N17 K35 139.8(2) . . ?
O11B C32B C34B 111.3(3) . . ?
O33B C32B O11B 122.8(3) . . ?
O33B C32B C34B 125.9(4) . . ?
O8B C23B C25B 110.4(3) . . ?
O24B C23B O8B 122.6(4) . . ?
O24B C23B C25B 127.0(4) . . ?
S12 C1 H1 110.5 . . ?
O7 C1 S12 107.2(2) . . ?
O7 C1 C2 111.3(3) . . ?
O7 C1 H1 110.5 . . ?
C2 C1 S12 106.7(2) . . ?
C2 C1 H1 110.5 . . ?
C3 C4 H4 110.2 . . ?
C3 C4 C5 108.7(3) . . ?
O10 C4 C3 108.5(3) . . ?
O10 C4 H4 110.2 . . ?
O10 C4 C5 109.2(3) . . ?
C5 C4 H4 110.2 . . ?
O11 C32 C34 110.7(3) . . ?
O33 C32 O11 123.0(4) . . ?
O33 C32 C34 126.3(4) . . ?
O9B C3B C2B 105.8(3) . . ?
O9B C3B H3B 110.1 . . ?
O9B C3B C4B 108.5(3) . . ?
C2B C3B H3B 110.1 . . ?
C2B C3B C4B 112.1(3) . . ?
C4B C3B H3B 110.1 . . ?
S19 O20 K35B 106.94(15) . 1_666 ?
C14 C13 S12 123.9(3) . . ?
N17 C13 S12 120.1(3) . . ?
N17 C13 C14 115.9(3) . . ?
O10B C4B C3B 109.0(3) . . ?
O10B C4B H4B 110.1 . . ?
O10B C4B C5B 107.6(3) . . ?
C3B C4B H4B 110.1 . . ?
C3B C4B C5B 110.0(3) . . ?
C5B C4B H4B 110.1 . . ?
O10B C29B C31B 110.4(3) . . ?
O30B C29B O10B 122.7(4) . . ?
O30B C29B C31B 126.9(4) . . ?
O7B C5B C4B 107.4(3) . . ?
O7B C5B H5B 110.8 . . ?
O7B C5B C6B 105.8(3) . . ?
C4B C5B H5B 110.8 . . ?
C6B C5B C4B 111.2(3) . . ?
C6B C5B H5B 110.8 . . ?
C32B O33B K35 138.3(3) . 1_444 ?
O7 C5 C4 106.0(3) . . ?
O7 C5 H5 110.3 . . ?
O7 C5 C6 107.6(3) . . ?
C4 C5 H5 110.3 . . ?
C6 C5 C4 112.2(3) . . ?
C6 C5 H5 110.3 . . ?
O10 C29 C31 109.9(3) . . ?
O30 C29 O10 124.0(3) . . ?
O30 C29 C31 126.1(4) . . ?
S19B O20B K35 133.53(19) . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
S19B O21B K35B 95.31(14) . 1_565 ?
O11B C6B C5B 109.5(3) . . ?
O11B C6B H6BA 109.8 . . ?
O11B C6B H6BB 109.8 . . ?
C5B C6B H6BA 109.8 . . ?
C5B C6B H6BB 109.8 . . ?
H6BA C6B H6BB 108.2 . . ?
O11 C6 C5 106.5(3) . . ?
O11 C6 H6A 110.4 . . ?
O11 C6 H6B 110.4 . . ?
C5 C6 H6A 110.4 . . ?
C5 C6 H6B 110.4 . . ?
H6A C6 H6B 108.6 . . ?
C32B C34B H34D 109.5 . . ?
C32B C34B H34E 109.5 . . ?
C32B C34B H34F 109.5 . . ?
H34D C34B H34E 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
O8 C23 C25 109.9(3) . . ?
O24 C23 O8 123.2(3) . . ?
O24 C23 C25 126.9(4) . . ?
C13B C14B H14C 108.7 . . ?
C13B C14B H14D 108.7 . . ?
H14C C14B H14D 107.6 . . ?
C15B C14B C13B 114.0(3) . . ?
C15B C14B H14C 108.7 . . ?
C15B C14B H14D 108.7 . . ?
O9 C26 C28 110.2(4) . . ?
O27 C26 O9 123.5(3) . . ?
O27 C26 C28 126.3(4) . . ?
C14B C15B H15B 116.7 . . ?
C16B C15B C14B 126.6(4) . . ?
C16B C15B H15B 116.7 . . ?
C29B C31B H31A 109.5 . . ?
C29B C31B H31B 109.5 . . ?
C29B C31B H31C 109.5 . . ?
H31A C31B H31B 109.5 . . ?
H31A C31B H31C 109.5 . . ?
H31B C31B H31C 109.5 . . ?
O9B C26B C28B 110.6(3) . . ?
O27B C26B O9B 123.7(3) . . ?
O27B C26B C28B 125.6(4) . . ?
C29 C31 H31D 109.5 . . ?
C29 C31 H31E 109.5 . . ?
C29 C31 H31F 109.5 . . ?
H31D C31 H31E 109.5 . . ?
H31D C31 H31F 109.5 . . ?
H31E C31 H31F 109.5 . . ?
C15B C16B H16A 120.0 . . ?
C15B C16B H16B 120.0 . . ?
H16A C16B H16B 120.0 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26B C28B H28D 109.5 . . ?
C26B C28B H28E 109.5 . . ?
C26B C28B H28F 109.5 . . ?
H28D C28B H28E 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C14 C15 H15 116.8 . . ?
C16 C15 C14 126.5(5) . . ?
C16 C15 H15 116.8 . . ?
C15 C16 H16C 120.0 . . ?
C15 C16 H16D 120.0 . . ?
H16C C16 H16D 120.0 . . ?
C23B C25B H25A 109.5 . . ?
C23B C25B H25B 109.5 . . ?
C23B C25B H25C 109.5 . . ?
H25A C25B H25B 109.5 . . ?
H25A C25B H25C 109.5 . . ?
H25B C25B H25C 109.5 . . ?
C23 C25 H25D 109.5 . . ?
C23 C25 H25E 109.5 . . ?
C23 C25 H25F 109.5 . . ?
H25D C25 H25E 109.5 . . ?
H25D C25 H25F 109.5 . . ?
H25E C25 H25F 109.5 . . ?
S19B K35B S19 136.48(4) 1_545 1_444 ?
O30B K35B S19 86.02(7) . 1_444 ?
O30B K35B S19B 117.84(7) . 1_545 ?
O30B K35B N17B 94.29(9) . 1_545 ?
O30B K35B O22B 143.63(9) . 1_545 ?
O30B K35B O22 66.36(8) . 1_444 ?
O30B K35B O20 105.39(9) . 1_444 ?
O30B K35B O21B 97.52(9) . 1_545 ?
N17B K35B S19 98.61(7) 1_545 1_444 ?
N17B K35B S19B 47.50(6) 1_545 1_545 ?
N17B K35B O22 113.62(8) 1_545 1_444 ?
O22B K35B S19 118.13(7) 1_545 1_444 ?
O22B K35B S19B 26.31(6) 1_545 1_545 ?
O22B K35B N17B 57.52(9) 1_545 1_545 ?
O22B K35B O22 142.60(8) 1_545 1_444 ?
O33 K35B S19 114.44(6) . 1_444 ?
O33 K35B S19B 103.69(6) . 1_545 ?
O33 K35B O30B 85.99(9) . . ?
O33 K35B N17B 146.86(9) . 1_545 ?
O33 K35B O22B 105.28(9) . 1_545 ?
O33 K35B O22 96.86(8) . 1_444 ?
O33 K35B O20 128.16(9) . 1_444 ?
O33 K35B O21B 86.38(8) . 1_545 ?
O22 K35B S19 24.76(5) 1_444 1_444 ?
O22 K35B S19B 159.19(6) 1_444 1_545 ?
O20 K35B S19 23.63(6) 1_444 1_444 ?
O20 K35B S19B 113.69(7) 1_444 1_545 ?
O20 K35B N17B 83.74(9) 1_444 1_545 ?
O20 K35B O22B 94.61(8) 1_444 1_545 ?
O20 K35B O22 48.39(7) 1_444 1_444 ?
O20 K35B O21B 138.97(9) 1_444 1_545 ?
O21B K35B S19 159.12(7) 1_545 1_444 ?
O21B K35B S19B 26.25(6) 1_545 1_545 ?
O21B K35B N17B 60.69(9) 1_545 1_545 ?
O21B K35B O22B 50.24(9) 1_545 1_545 ?
O21B K35B O22 163.15(10) 1_545 1_444 ?
S19 K35 S19B 131.60(4) . . ?
O21 K35 S19 25.90(6) . . ?
O21 K35 S19B 111.04(7) . . ?
O21 K35 O22 49.61(8) . . ?
O21 K35 N17 57.58(9) . . ?
O30 K35 S19 133.99(7) 1_565 . ?
O30 K35 S19B 69.85(6) 1_565 . ?
O30 K35 O21 152.17(9) 1_565 . ?
O30 K35 O22 120.20(9) 1_565 . ?
O30 K35 N17 94.63(9) 1_565 . ?
O30 K35 O33B 78.92(9) 1_565 1_666 ?
O22 K35 S19 26.01(6) . . ?
O22 K35 S19B 156.86(6) . . ?
O22 K35 N17 59.37(8) . . ?
N17 K35 S19 46.94(6) . . ?
N17 K35 S19B 100.86(7) . . ?
O33B K35 S19 116.60(7) 1_666 . ?
O33B K35 S19B 108.50(7) 1_666 . ?
O33B K35 O21 124.02(9) 1_666 . ?
O33B K35 O22 94.27(8) 1_666 . ?
O33B K35 N17 145.27(11) 1_666 . ?
O20B K35 S19 115.91(8) . . ?
O20B K35 S19B 16.16(7) . . ?
O20B K35 O21 94.91(9) . . ?
O20B K35 O30 83.56(9) . 1_565 ?
O20B K35 O22 141.76(10) . . ?
O20B K35 N17 91.57(10) . . ?
O20B K35 O33B 121.03(10) . 1_666 ?
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
S12B C1B 1.803(3) . ?
S12B C13B 1.761(4) . ?
S12 C1 1.800(4) . ?
S12 C13 1.747(4) . ?
S19 O18 1.645(3) . ?
S19 O21 1.440(3) . ?
S19 O22 1.440(3) . ?
S19 O20 1.441(3) . ?
S19B O18B 1.648(3) . ?
S19B O22B 1.438(3) . ?
S19B O20B 1.437(3) . ?
S19B O21B 1.441(3) . ?
O9B C3B 1.445(4) . ?
O9B C26B 1.346(5) . ?
O8 C2 1.442(4) . ?
O8 C23 1.357(4) . ?
O9 C3 1.447(4) . ?
O9 C26 1.356(5) . ?
O7B C1B 1.419(4) . ?
O7B C5B 1.432(4) . ?
O24 C23 1.204(5) . ?
C3 H3 1.0000 . ?
C3 C2 1.528(5) . ?
C3 C4 1.519(5) . ?
O7 C1 1.417(4) . ?
O7 C5 1.440(4) . ?
O18 N17 1.433(4) . ?
O10B C4B 1.443(4) . ?
O10B C29B 1.363(5) . ?
O18B N17B 1.430(4) . ?
O8B C2B 1.437(4) . ?
O8B C23B 1.354(4) . ?
O21 K35 2.813(3) . ?
O10 C4 1.443(4) . ?
O10 C29 1.364(4) . ?
C2B H2B 1.0000 . ?
C2B C1B 1.530(5) . ?
C2B C3B 1.513(5) . ?
O30B C29B 1.198(5) . ?
O30B K35B 2.720(3) . ?
C2 H2 1.0000 . ?
C2 C1 1.532(5) . ?
N17B C13B 1.267(5) . ?
N17B K35B 2.943(3) 1_565 ?
O30 C29 1.190(5) . ?
O30 K35 2.707(3) 1_545 ?
O24B C23B 1.198(5) . ?
O11B C32B 1.352(5) . ?
O11B C6B 1.442(4) . ?
O11 C32 1.338(4) . ?
O11 C6 1.449(4) . ?
O22B K35B 2.869(3) 1_565 ?
O33 C32 1.206(5) . ?
O33 K35B 2.701(3) . ?
C1B H1B 1.0000 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C13 1.509(5) . ?
C14 C15 1.505(9) . ?
O22 K35B 3.108(3) 1_666 ?
O22 K35 2.912(3) . ?
C13B C14B 1.510(5) . ?
O27B C26B 1.212(5) . ?
N17 C13 1.280(5) . ?
N17 K35 2.987(3) . ?
C32B O33B 1.193(5) . ?
C32B C34B 1.486(5) . ?
C23B C25B 1.489(6) . ?
C1 H1 1.0000 . ?
C4 H4 1.0000 . ?
C4 C5 1.524(5) . ?
C32 C34 1.486(5) . ?
C3B H3B 1.0000 . ?
C3B C4B 1.522(5) . ?
O20 K35B 2.730(3) 1_666 ?
C4B H4B 1.0000 . ?
C4B C5B 1.528(5) . ?
C29B C31B 1.487(6) . ?
C5B H5B 1.0000 . ?
C5B C6B 1.507(5) . ?
O33B K35 2.708(3) 1_444 ?
C5 H5 1.0000 . ?
C5 C6 1.511(5) . ?
C29 C31 1.493(6) . ?
O20B K35 2.606(3) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
O21B K35B 2.775(3) 1_565 ?
C6B H6BA 0.9900 . ?
C6B H6BB 0.9900 . ?
O27 C26 1.199(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C34B H34D 0.9800 . ?
C34B H34E 0.9800 . ?
C34B H34F 0.9800 . ?
C23 C25 1.498(6) . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
C14B C15B 1.491(6) . ?
C26 C28 1.484(5) . ?
C15B H15B 0.9500 . ?
C15B C16B 1.302(6) . ?
C31B H31A 0.9800 . ?
C31B H31B 0.9800 . ?
C31B H31C 0.9800 . ?
C26B C28B 1.485(5) . ?
C31 H31D 0.9800 . ?
C31 H31E 0.9800 . ?
C31 H31F 0.9800 . ?
C16B H16A 0.9500 . ?
C16B H16B 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C15 H15 0.9500 . ?
C15 C16 1.306(9) . ?
C16 H16C 0.9500 . ?
C16 H16D 0.9500 . ?
C25B H25A 0.9800 . ?
C25B H25B 0.9800 . ?
C25B H25C 0.9800 . ?
C25 H25D 0.9800 . ?
C25 H25E 0.9800 . ?
C25 H25F 0.9800 . ?
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
S12B C13B C14B C15B -73.0(4) . . . . ?
S19 O18 N17 C13 -175.9(3) . . . . ?
S19 O18 N17 K35 5.5(3) . . . . ?
S19B O18B N17B C13B 177.3(3) . . . . ?
S19B O18B N17B K35B 9.2(2) . . . 1_565 ?
O9B C3B C4B O10B -74.1(3) . . . . ?
O9B C3B C4B C5B 168.1(3) . . . . ?
O8 C2 C1 S12 -77.8(3) . . . . ?
O8 C2 C1 O7 165.6(3) . . . . ?
O9 C3 C2 O8 82.2(3) . . . . ?
O9 C3 C2 C1 -162.1(3) . . . . ?
O9 C3 C4 O10 -67.7(3) . . . . ?
O9 C3 C4 C5 173.7(3) . . . . ?
O7B C5B C6B O11B 64.2(4) . . . . ?
C3 O9 C26 O27 5.6(6) . . . . ?
C3 O9 C26 C28 -175.7(3) . . . . ?
C3 C2 C1 S12 163.3(2) . . . . ?
C3 C2 C1 O7 46.7(4) . . . . ?
C3 C4 C5 O7 -65.2(4) . . . . ?
C3 C4 C5 C6 177.6(3) . . . . ?
O7 C5 C6 O11 53.2(4) . . . . ?
O18 S19 O21 K35 -83.38(14) . . . . ?
O18 S19 O22 K35B -107.47(11) . . . 1_666 ?
O18 S19 O22 K35 85.01(12) . . . . ?
O18 S19 O20 K35B 110.72(14) . . . 1_666 ?
O18 N17 C13 S12 -0.3(5) . . . . ?
O18 N17 C13 C14 -177.1(4) . . . . ?
O10B C4B C5B O7B -176.8(3) . . . . ?
O10B C4B C5B C6B 67.9(4) . . . . ?
O18B S19B O22B K35B -84.01(14) . . . 1_565 ?
O18B S19B O20B K35 108.3(2) . . . . ?
O18B S19B O21B K35B 83.46(14) . . . 1_565 ?
O18B N17B C13B S12B -3.0(4) . . . . ?
O18B N17B C13B C14B 178.9(3) . . . . ?
O8B C2B C1B S12B -75.6(3) . . . . ?
O8B C2B C1B O7B 169.0(3) . . . . ?
O8B C2B C3B O9B 76.9(3) . . . . ?
O8B C2B C3B C4B -165.1(3) . . . . ?
O21 S19 O18 N17 53.4(3) . . . . ?
O21 S19 O22 K35B 137.07(14) . . . 1_666 ?
O21 S19 O22 K35 -30.45(17) . . . . ?
O21 S19 O20 K35B -135.83(16) . . . 1_666 ?
O10 C4 C5 O7 176.6(3) . . . . ?
O10 C4 C5 C6 59.4(4) . . . . ?
C2B O8B C23B O24B 2.6(6) . . . . ?
C2B O8B C23B C25B -177.3(3) . . . . ?
C2B C3B C4B O10B 169.4(3) . . . . ?
C2B C3B C4B C5B 51.7(4) . . . . ?
C2 O8 C23 O24 0.1(5) . . . . ?
C2 O8 C23 C25 -179.6(3) . . . . ?
C2 C3 C4 O10 173.0(3) . . . . ?
C2 C3 C4 C5 54.4(4) . . . . ?
N17B C13B C14B C15B 105.1(4) . . . . ?
O11B C32B O33B K35 77.2(5) . . . 1_444 ?
O22B S19B O18B N17B 53.9(3) . . . . ?
O22B S19B O20B K35 -138.5(2) . . . . ?
O22B S19B O21B K35B -31.53(18) . . . 1_565 ?
C1B S12B C13B N17B 168.6(3) . . . . ?
C1B S12B C13B C14B -13.4(4) . . . . ?
C1B O7B C5B C4B 65.9(3) . . . . ?
C1B O7B C5B C6B -175.3(3) . . . . ?
C1B C2B C3B O9B -165.9(3) . . . . ?
C1B C2B C3B C4B -47.9(4) . . . . ?
O22 S19 O18 N17 -66.9(3) . . . . ?
O22 S19 O21 K35 31.79(18) . . . . ?
O22 S19 O20 K35B -1.3(2) . . . 1_666 ?
C13B S12B C1B O7B -78.2(2) . . . . ?
C13B S12B C1B C2B 164.1(2) . . . . ?
C13B C14B C15B C16B -3.8(6) . . . . ?
C32B O11B C6B C5B 102.8(4) . . . . ?
C23B O8B C2B C1B 127.1(3) . . . . ?
C23B O8B C2B C3B -112.8(3) . . . . ?
C1 S12 C13 C14 -11.0(4) . . . . ?
C1 S12 C13 N17 172.5(4) . . . . ?
C1 O7 C5 C4 69.7(3) . . . . ?
C1 O7 C5 C6 -170.1(3) . . . . ?
C4 C3 C2 O8 -160.6(3) . . . . ?
C4 C3 C2 C1 -44.9(4) . . . . ?
C4 O10 C29 O30 -0.8(5) . . . . ?
C4 O10 C29 C31 -179.9(3) . . . . ?
C4 C5 C6 O11 169.4(3) . . . . ?
C32 O11 C6 C5 174.9(3) . . . . ?
C3B O9B C26B O27B 3.2(6) . . . . ?
C3B O9B C26B C28B -174.0(3) . . . . ?
C3B C2B C1B S12B 166.7(2) . . . . ?
C3B C2B C1B O7B 51.3(4) . . . . ?
C3B C4B C5B O7B -58.2(4) . . . . ?
C3B C4B C5B C6B -173.5(3) . . . . ?
O20 S19 O18 N17 174.5(2) . . . . ?
O20 S19 O21 K35 166.73(14) . . . . ?
O20 S19 O22 K35B 1.12(17) . . . 1_666 ?
O20 S19 O22 K35 -166.40(14) . . . . ?
C13 S12 C1 O7 -87.2(3) . . . . ?
C13 S12 C1 C2 153.5(3) . . . . ?
C13 C14 C15 C16 4.0(8) . . . . ?
C4B O10B C29B O30B 3.3(5) . . . . ?
C4B O10B C29B C31B -175.5(3) . . . . ?
C4B C5B C6B O11B -179.5(3) . . . . ?
C29B O10B C4B C3B 100.9(3) . . . . ?
C29B O10B C4B C5B -139.9(3) . . . . ?
C5B O7B C1B S12B -178.5(2) . . . . ?
C5B O7B C1B C2B -62.4(3) . . . . ?
C5 O7 C1 S12 -176.7(2) . . . . ?
C5 O7 C1 C2 -60.4(3) . . . . ?
C29 O10 C4 C3 102.3(3) . . . . ?
C29 O10 C4 C5 -139.4(3) . . . . ?
O20B S19B O18B N17B 174.5(2) . . . . ?
O20B S19B O22B K35B 166.59(15) . . . 1_565 ?
O20B S19B O21B K35B -168.05(15) . . . 1_565 ?
O21B S19B O18B N17B -65.7(2) . . . . ?
O21B S19B O22B K35B 30.26(18) . . . 1_565 ?
O21B S19B O20B K35 -3.4(3) . . . . ?
C6B O11B C32B O33B -2.1(5) . . . . ?
C6B O11B C32B C34B 178.3(3) . . . . ?
C6 O11 C32 O33 -16.7(5) . . . . ?
C6 O11 C32 C34 164.5(3) . . . . ?
C34B C32B O33B K35 -103.3(4) . . . 1_444 ?
C23 O8 C2 C3 -99.0(3) . . . . ?
C23 O8 C2 C1 140.2(3) . . . . ?
C26 O9 C3 C2 -94.6(4) . . . . ?
C26 O9 C3 C4 145.3(3) . . . . ?
C26B O9B C3B C2B -143.0(3) . . . . ?
C26B O9B C3B C4B 96.6(4) . . . . ?
C15 C14 C13 S12 -76.3(5) . . . . ?
C15 C14 C13 N17 100.3(5) . . . . ?
K35B O30B C29B O10B 93.1(4) . . . . ?
K35B O30B C29B C31B -88.4(5) . . . . ?
K35B N17B C13B S12B 160.5(2) 1_565 . . . ?
K35B N17B C13B C14B -17.6(6) 1_565 . . . ?
K35B O33 C32 O11 3.7(11) . . . . ?
K35B O33 C32 C34 -177.8(6) . . . . ?
K35 O30 C29 O10 90.5(7) 1_545 . . . ?
K35 O30 C29 C31 -90.5(7) 1_545 . . . ?
K35 N17 C13 S12 177.6(2) . . . . ?
K35 N17 C13 C14 0.8(7) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
11.7877 1.7409 -11.7074 -0.1254 -0.9521 0.2787
-12.0214 -1.7349 10.7972 0.1228 0.9314 -0.3427
-0.9658 0.4432 -15.5373 -0.0645 -0.4942 -0.8669
4.2815 0.0296 12.7178 0.0314 0.2428 0.9696
0.5001 -16.5948 -0.6826 -0.9433 0.1243 -0.3077
-0.0573 16.2798 1.2451 0.9238 -0.1218 0.3630
