#------------------------------------------------------------------------------
#$Date: 2021-06-05 20:17:19 +0300 (Sat, 05 Jun 2021) $
#$Revision: 265838 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/82/7128272.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_7128272
loop_
_publ_author_name
'Blundell, Toby J.'
'Brannan, Michael'
'Nishimoto, Hiroshi'
'Kadoya, Tomofumi'
'Yamada, Jun-Ichi'
'Akutsu, Hiroki'
'Nakazawa, Yasuhiro'
'Martin, Lee'
_publ_section_title
;
 Chiral metal down to 4.2 K - a BDH-TTP radical-cation salt with
 spiroboronate anion B(2-chloromandelate)₂<sup/>.
;
_journal_issue                   44
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5406
_journal_page_last               5409
_journal_paper_doi               10.1039/d1cc01441b
_journal_volume                  57
_journal_year                    2021
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C16 H10 B Cl2 O6, 2(C10 H8 S8)'
_chemical_formula_sum            'C36 H26 B Cl2 O6 S16'
_chemical_formula_weight         1149.24
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-03-11
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-03-11 deposited with the CCDC.	2021-04-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.546(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.0733(7)
_cell_length_b                   8.0039(4)
_cell_length_c                   24.5775(11)
_cell_measurement_reflns_used    5625
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      30.4170
_cell_measurement_theta_min      3.7180
_cell_volume                     2148.1(2)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9832
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.894
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      3.00  83.00   1.00   17.38    --   20.20  57.00 -30.00   80
  2  ω      6.00  86.00   1.00   17.38    --   20.20  57.00-120.00   80
  3  ω    -46.00 -20.00   1.00   17.38    --   20.20 -57.00 -30.00   26
  4  ω      4.00  71.00   1.00   17.38    --   20.20  57.00  60.00   67
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0203063000
_diffrn_orient_matrix_UB_12      0.0155444000
_diffrn_orient_matrix_UB_13      0.0254116000
_diffrn_orient_matrix_UB_21      0.0613577000
_diffrn_orient_matrix_UB_22      0.0134070000
_diffrn_orient_matrix_UB_23      0.0128514000
_diffrn_orient_matrix_UB_31      -0.0059113000
_diffrn_orient_matrix_UB_32      0.0863273000
_diffrn_orient_matrix_UB_33      -0.0066231000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.894
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            13309
_diffrn_reflns_point_group_measured_fraction_full 0.789
_diffrn_reflns_point_group_measured_fraction_max 0.652
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.768
_diffrn_reflns_theta_min         3.345
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.978
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.673
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.777
_exptl_crystal_description       plate
_exptl_crystal_F_000             1170
_exptl_crystal_recrystallization_method electrocrystallisation
_exptl_crystal_size_max          0.382
_exptl_crystal_size_mid          0.341
_exptl_crystal_size_min          0.033
_refine_diff_density_max         0.480
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.079
_refine_ls_abs_structure_details
;
 Flack x determined using 1932 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.01(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     570
_refine_ls_number_reflns         8751
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0402
_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/[σ²(Fo²)+(0.0373P)²+0.4673P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0846
_refine_ls_wR_factor_ref         0.0886
_reflns_Friedel_coverage         0.371
_reflns_Friedel_fraction_full    0.546
_reflns_Friedel_fraction_max     0.377
_reflns_number_gt                7783
_reflns_number_total             8751
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc01441b2.cif
_cod_data_source_block           mb6full
_cod_depositor_comments          'Adding full bibliography for 7128272.cif.'
_cod_database_code               7128272
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C36H26BCl2O6S16
_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   0.968
_shelx_estimated_absorpt_t_min   0.706
_reflns_odcompleteness_completeness 99.69
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.22
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Others
 Sof(C9A)=Sof(H9AA)=Sof(H9AB)=1-FVAR(1)
 Sof(C9)=Sof(H9A)=Sof(H9B)=FVAR(1)
 Sof(C10A)=Sof(H10C)=Sof(H10D)=1-FVAR(2)
 Sof(C10)=Sof(H10A)=Sof(H10B)=FVAR(2)
3.a Ternary CH refined with riding coordinates:
 C22(H22), C30(H30)
3.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C9(H9A,H9B), C10(H10A,H10B), C9A(H9AA,H9AB),
 C10A(H10C,H10D), C11(H11A,H11B), C12(H12A,H12B), C19(H19A,H19B), C20(H20A,H20B)
3.c Aromatic/amide H refined with riding coordinates:
 C25(H25), C26(H26), C27(H27), C28(H28), C33(H33), C34(H34), C35(H35), C36(H36)
;
_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 1.099
_oxdiff_exptl_absorpt_empirical_full_min 0.902
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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
Cl1 Cl 0.71562(12) 0.5609(2) 0.13951(6) 0.0476(4) Uani 1 1 d . . . . .
Cl2 Cl -0.21215(10) 0.16174(18) 0.07436(5) 0.0353(3) Uani 1 1 d . . . . .
O1 O 0.1621(3) 0.3951(4) 0.17883(11) 0.0279(7) Uani 1 1 d . . . . .
O2 O -0.0254(3) 0.2974(5) 0.18390(12) 0.0344(8) Uani 1 1 d . . . . .
O3 O 0.1493(3) 0.4060(4) 0.08350(11) 0.0250(7) Uani 1 1 d . . . . .
O4 O 0.2687(3) 0.6182(4) 0.14029(12) 0.0282(7) Uani 1 1 d . . . . .
O5 O 0.4424(3) 0.7639(5) 0.15109(15) 0.0436(9) Uani 1 1 d . . . . .
O6 O 0.3478(3) 0.3479(4) 0.13997(12) 0.0278(7) Uani 1 1 d . . . . .
C21 C 0.3887(4) 0.6327(6) 0.14432(18) 0.0306(10) Uani 1 1 d . . . . .
C22 C 0.4436(4) 0.4616(6) 0.13846(17) 0.0268(10) Uani 1 1 d . . . . .
H22 H 0.511122 0.440350 0.170112 0.032 Uiso 1 1 calc R U . . .
C23 C 0.4939(4) 0.4560(5) 0.08423(17) 0.0244(9) Uani 1 1 d . . . . .
C24 C 0.6131(4) 0.5051(6) 0.08043(19) 0.0296(11) Uani 1 1 d . . . . .
C25 C 0.6542(4) 0.5115(6) 0.03096(19) 0.0333(11) Uani 1 1 d . . . . .
H25 H 0.735279 0.547408 0.029379 0.040 Uiso 1 1 calc R U . . .
C26 C 0.5762(4) 0.4652(6) -0.01699(19) 0.0316(11) Uani 1 1 d . . . . .
H26 H 0.603752 0.469110 -0.051585 0.038 Uiso 1 1 calc R U . . .
C27 C 0.4596(4) 0.4138(6) -0.01397(18) 0.0312(10) Uani 1 1 d . . . . .
H27 H 0.406534 0.379862 -0.046508 0.037 Uiso 1 1 calc R U . . .
C28 C 0.4184(4) 0.4112(6) 0.03636(18) 0.0281(10) Uani 1 1 d . . . . .
H28 H 0.336597 0.377845 0.037730 0.034 Uiso 1 1 calc R U . . .
C29 C 0.0512(4) 0.3387(6) 0.15720(17) 0.0243(9) Uani 1 1 d . . . . .
C30 C 0.0423(4) 0.3277(5) 0.09459(15) 0.0226(9) Uani 1 1 d . . . . .
H30 H -0.031525 0.390061 0.076083 0.027 Uiso 1 1 calc R U . . .
C31 C 0.0335(4) 0.1461(6) 0.07720(15) 0.0211(8) Uani 1 1 d . . . . .
C32 C -0.0767(4) 0.0582(6) 0.06992(16) 0.0250(9) Uani 1 1 d . . . . .
C33 C -0.0827(4) -0.1102(6) 0.05709(16) 0.0308(11) Uani 1 1 d . . . . .
H33 H -0.158987 -0.167272 0.052487 0.037 Uiso 1 1 calc R U . . .
C34 C 0.0226(5) -0.1946(6) 0.05104(16) 0.0306(11) Uani 1 1 d . . . . .
H34 H 0.020007 -0.311162 0.043575 0.037 Uiso 1 1 calc R U . . .
C35 C 0.1320(4) -0.1089(6) 0.05588(15) 0.0275(10) Uani 1 1 d . . . . .
H35 H 0.204011 -0.165726 0.049992 0.033 Uiso 1 1 calc R U . . .
C36 C 0.1375(4) 0.0587(6) 0.06921(15) 0.0232(9) Uani 1 1 d . . . . .
H36 H 0.213854 0.115392 0.072990 0.028 Uiso 1 1 calc R U . . .
B1 B 0.2328(5) 0.4383(7) 0.1341(2) 0.0283(12) Uani 1 1 d . . . . .
S1 S 0.89148(10) 0.28891(15) 0.74446(4) 0.0222(2) Uani 1 1 d . . . . .
S2 S 0.72342(10) 0.57508(15) 0.72045(4) 0.0214(2) Uani 1 1 d . . . . .
S3 S 0.92441(9) 0.27352(14) 0.61713(4) 0.0177(2) Uani 1 1 d . . . . .
S4 S 0.72252(9) 0.52071(14) 0.58986(4) 0.0170(2) Uani 1 1 d . . . . .
S5 S 0.96385(9) 0.27423(14) 0.49757(4) 0.0170(2) Uani 1 1 d . . . . .
S6 S 0.76020(9) 0.52053(14) 0.46947(4) 0.0164(2) Uani 1 1 d . . . . .
S7 S 1.00653(11) 0.26771(16) 0.37451(4) 0.0278(3) Uani 1 1 d . . . . .
S8 S 0.79932(10) 0.49813(16) 0.34088(4) 0.0235(3) Uani 1 1 d . . . . .
C1 C 0.8750(4) 0.4224(6) 0.80240(16) 0.0228(9) Uani 1 1 d . . . . .
H1A H 0.885938 0.356661 0.836999 0.027 Uiso 1 1 calc R U . . .
H1B H 0.937053 0.512495 0.806359 0.027 Uiso 1 1 calc R U . . .
C2 C 0.7475(4) 0.4956(6) 0.79068(15) 0.0257(10) Uani 1 1 d . . . . .
H2A H 0.739431 0.587128 0.816931 0.031 Uiso 1 1 calc R U . . .
H2B H 0.685962 0.408709 0.794675 0.031 Uiso 1 1 calc R U . . .
C3 C 0.8135(4) 0.4246(6) 0.69495(15) 0.0173(9) Uani 1 1 d . . . . .
C4 C 0.8196(4) 0.4082(6) 0.64083(16) 0.0185(9) Uani 1 1 d . . . . .
C5 C 0.8916(4) 0.3448(5) 0.55021(15) 0.0158(9) Uani 1 1 d . . . . .
C6 C 0.7997(4) 0.4584(5) 0.53753(14) 0.0143(8) Uani 1 1 d . . . . .
C7 C 0.8727(3) 0.3943(6) 0.44696(15) 0.0156(8) Uani 1 1 d . . . . .
C8 C 0.8892(4) 0.3890(6) 0.39373(16) 0.0165(8) Uani 1 1 d . . . . .
C9 C 0.9907(16) 0.366(3) 0.3046(5) 0.022(4) Uani 0.38(3) 1 d . . P A 1
H9A H 1.050583 0.457935 0.305805 0.027 Uiso 0.38(3) 1 calc R U P A 1
H9B H 1.010779 0.281413 0.277972 0.027 Uiso 0.38(3) 1 calc R U P A 1
C10 C 0.866(3) 0.432(4) 0.2849(11) 0.028(5) Uani 0.47(5) 1 d . . P A 1
H10A H 0.815238 0.343529 0.264263 0.034 Uiso 0.47(5) 1 calc R U P A 1
H10B H 0.871343 0.526602 0.259493 0.034 Uiso 0.47(5) 1 calc R U P A 1
C9A C 0.9632(10) 0.2845(18) 0.3035(3) 0.019(2) Uani 0.62(3) 1 d . . P A 2
H9AA H 1.035923 0.274516 0.285103 0.023 Uiso 0.62(3) 1 calc R U P A 2
H9AB H 0.905082 0.194188 0.289718 0.023 Uiso 0.62(3) 1 calc R U P A 2
C10A C 0.9036(19) 0.452(3) 0.2913(9) 0.023(4) Uani 0.53(5) 1 d . . P A 2
H10C H 0.856803 0.452722 0.253266 0.028 Uiso 0.53(5) 1 calc R U P A 2
H10D H 0.967279 0.540000 0.293734 0.028 Uiso 0.53(5) 1 calc R U P A 2
S9 S 0.29560(10) 0.47300(15) 0.34418(4) 0.0208(2) Uani 1 1 d . . . . .
S10 S 0.50831(10) 0.69619(15) 0.37556(4) 0.0221(2) Uani 1 1 d . . . . .
S11 S 0.26029(9) 0.44982(14) 0.47222(4) 0.0156(2) Uani 1 1 d . . . . .
S12 S 0.46554(9) 0.69401(14) 0.50087(4) 0.0171(2) Uani 1 1 d . . . . .
S13 S 0.22214(9) 0.44811(14) 0.59297(4) 0.0173(2) Uani 1 1 d . . . . .
S14 S 0.42832(9) 0.68925(15) 0.62102(4) 0.0202(2) Uani 1 1 d . . . . .
S15 S 0.21360(13) 0.40711(18) 0.72458(5) 0.0349(3) Uani 1 1 d . . . . .
S16 S 0.40770(12) 0.65923(19) 0.74944(4) 0.0350(3) Uani 1 1 d . . . . .
C11 C 0.3902(4) 0.5071(6) 0.29195(17) 0.0252(10) Uani 1 1 d . . . . .
H11A H 0.450975 0.415893 0.293057 0.030 Uiso 1 1 calc R U . . .
H11B H 0.338783 0.507766 0.254937 0.030 Uiso 1 1 calc R U . . .
C12 C 0.4550(4) 0.6721(7) 0.30260(16) 0.0264(10) Uani 1 1 d . . . . .
H12A H 0.398280 0.764334 0.289126 0.032 Uiso 1 1 calc R U . . .
H12B H 0.525347 0.676832 0.282478 0.032 Uiso 1 1 calc R U . . .
C13 C 0.3903(4) 0.5800(6) 0.39630(16) 0.0164(8) Uani 1 1 d . . . . .
C14 C 0.3739(3) 0.5748(5) 0.44959(15) 0.0138(8) Uani 1 1 d . . . . .
C15 C 0.3003(3) 0.5104(6) 0.54092(15) 0.0155(8) Uani 1 1 d . . . . .
C16 C 0.3932(3) 0.6196(5) 0.55351(15) 0.0156(9) Uani 1 1 d . . . . .
C17 C 0.3210(3) 0.5562(5) 0.64480(15) 0.0159(8) Uani 1 1 d . . . . .
C18 C 0.3161(4) 0.5411(6) 0.69915(16) 0.0196(9) Uani 1 1 d . . . . .
C19 C 0.2426(6) 0.4821(9) 0.79348(19) 0.0507(17) Uani 1 1 d . . . . .
H19A H 0.178758 0.564439 0.798572 0.061 Uiso 1 1 calc R U . . .
H19B H 0.236854 0.387720 0.818973 0.061 Uiso 1 1 calc R U . . .
C20 C 0.3624(5) 0.5600(8) 0.80783(18) 0.0397(14) Uani 1 1 d . . . . .
H20A H 0.423649 0.474010 0.822319 0.048 Uiso 1 1 calc R U . . .
H20B H 0.359827 0.643766 0.837241 0.048 Uiso 1 1 calc R U . . .
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
9 9 -6 0.1039
9 -9 6 0.1977
-9 9 -7 0.1251
-1 -11 7 0.2259
-1 0 35 0.0167
1 0 -35 0.0167
-15 -3 1 0.1437
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
C29 O1 B1 110.2(3) . . ?
C30 O3 B1 110.6(3) . . ?
C21 O4 B1 109.9(4) . . ?
C22 O6 B1 109.2(3) . . ?
O4 C21 C22 109.1(4) . . ?
O5 C21 O4 123.7(5) . . ?
O5 C21 C22 127.2(4) . . ?
O6 C22 C21 105.5(4) . . ?
O6 C22 H22 109.9 . . ?
O6 C22 C23 113.0(4) . . ?
C21 C22 H22 109.9 . . ?
C21 C22 C23 108.6(4) . . ?
C23 C22 H22 109.9 . . ?
C24 C23 C22 122.4(4) . . ?
C28 C23 C22 119.8(4) . . ?
C28 C23 C24 117.7(4) . . ?
C23 C24 Cl1 120.5(4) . . ?
C25 C24 Cl1 117.6(4) . . ?
C25 C24 C23 121.9(4) . . ?
C24 C25 H25 120.3 . . ?
C24 C25 C26 119.5(4) . . ?
C26 C25 H25 120.3 . . ?
C25 C26 H26 120.3 . . ?
C27 C26 C25 119.5(4) . . ?
C27 C26 H26 120.3 . . ?
C26 C27 H27 119.8 . . ?
C26 C27 C28 120.4(4) . . ?
C28 C27 H27 119.8 . . ?
C23 C28 C27 121.1(4) . . ?
C23 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
O1 C29 C30 108.8(4) . . ?
O2 C29 O1 124.2(4) . . ?
O2 C29 C30 126.9(4) . . ?
O3 C30 C29 104.7(3) . . ?
O3 C30 H30 109.9 . . ?
O3 C30 C31 112.9(3) . . ?
C29 C30 H30 109.9 . . ?
C31 C30 C29 109.3(3) . . ?
C31 C30 H30 109.9 . . ?
C32 C31 C30 122.3(4) . . ?
C36 C31 C30 120.5(4) . . ?
C36 C31 C32 117.2(4) . . ?
C31 C32 Cl2 120.0(4) . . ?
C33 C32 Cl2 118.1(4) . . ?
C33 C32 C31 121.9(4) . . ?
C32 C33 H33 120.2 . . ?
C34 C33 C32 119.5(5) . . ?
C34 C33 H33 120.2 . . ?
C33 C34 H34 120.2 . . ?
C33 C34 C35 119.6(5) . . ?
C35 C34 H34 120.2 . . ?
C34 C35 H35 119.7 . . ?
C34 C35 C36 120.5(4) . . ?
C36 C35 H35 119.7 . . ?
C31 C36 H36 119.4 . . ?
C35 C36 C31 121.1(4) . . ?
C35 C36 H36 119.4 . . ?
O1 B1 O4 108.2(4) . . ?
O3 B1 O1 104.7(4) . . ?
O3 B1 O4 112.4(4) . . ?
O3 B1 O6 114.9(4) . . ?
O6 B1 O1 111.8(4) . . ?
O6 B1 O4 104.8(4) . . ?
C3 S1 C1 94.5(2) . . ?
C3 S2 C2 95.6(2) . . ?
C5 S3 C4 93.8(2) . . ?
C6 S4 C4 93.63(19) . . ?
C5 S5 C7 93.92(19) . . ?
C6 S6 C7 93.46(19) . . ?
C8 S7 C9 93.2(5) . . ?
C9A S7 C8 97.8(3) . . ?
C8 S8 C10 99.8(9) . . ?
C8 S8 C10A 92.9(7) . . ?
S1 C1 H1A 110.3 . . ?
S1 C1 H1B 110.3 . . ?
H1A C1 H1B 108.6 . . ?
C2 C1 S1 106.9(3) . . ?
C2 C1 H1A 110.3 . . ?
C2 C1 H1B 110.3 . . ?
S2 C2 H2A 110.2 . . ?
S2 C2 H2B 110.2 . . ?
C1 C2 S2 107.6(3) . . ?
C1 C2 H2A 110.2 . . ?
C1 C2 H2B 110.2 . . ?
H2A C2 H2B 108.5 . . ?
S2 C3 S1 115.1(2) . . ?
C4 C3 S1 121.7(3) . . ?
C4 C3 S2 123.1(3) . . ?
S3 C4 S4 116.0(2) . . ?
C3 C4 S3 122.1(3) . . ?
C3 C4 S4 121.9(3) . . ?
S3 C5 S5 123.9(3) . . ?
C6 C5 S3 118.1(3) . . ?
C6 C5 S5 118.0(3) . . ?
S6 C6 S4 124.0(2) . . ?
C5 C6 S4 117.7(3) . . ?
C5 C6 S6 118.2(3) . . ?
S5 C7 S6 116.4(2) . . ?
C8 C7 S5 121.0(3) . . ?
C8 C7 S6 122.5(3) . . ?
S8 C8 S7 115.9(2) . . ?
C7 C8 S7 120.3(3) . . ?
C7 C8 S8 123.8(3) . . ?
S7 C9 H9A 109.0 . . ?
S7 C9 H9B 109.0 . . ?
H9A C9 H9B 107.8 . . ?
C10 C9 S7 113.1(14) . . ?
C10 C9 H9A 109.0 . . ?
C10 C9 H9B 109.0 . . ?
S8 C10 H10A 109.6 . . ?
S8 C10 H10B 109.6 . . ?
C9 C10 S8 110.1(17) . . ?
C9 C10 H10A 109.6 . . ?
C9 C10 H10B 109.6 . . ?
H10A C10 H10B 108.2 . . ?
S7 C9A H9AA 110.1 . . ?
S7 C9A H9AB 110.1 . . ?
H9AA C9A H9AB 108.4 . . ?
C10A C9A S7 108.0(10) . . ?
C10A C9A H9AA 110.1 . . ?
C10A C9A H9AB 110.1 . . ?
S8 C10A H10C 109.6 . . ?
S8 C10A H10D 109.6 . . ?
C9A C10A S8 110.3(14) . . ?
C9A C10A H10C 109.6 . . ?
C9A C10A H10D 109.6 . . ?
H10C C10A H10D 108.1 . . ?
C13 S9 C11 95.7(2) . . ?
C13 S10 C12 95.5(2) . . ?
C15 S11 C14 93.86(19) . . ?
C16 S12 C14 93.74(19) . . ?
C15 S13 C17 93.77(19) . . ?
C16 S14 C17 93.82(19) . . ?
C18 S15 C19 96.2(2) . . ?
C18 S16 C20 96.9(2) . . ?
S9 C11 H11A 109.9 . . ?
S9 C11 H11B 109.9 . . ?
H11A C11 H11B 108.3 . . ?
C12 C11 S9 108.9(3) . . ?
C12 C11 H11A 109.9 . . ?
C12 C11 H11B 109.9 . . ?
S10 C12 H12A 109.8 . . ?
S10 C12 H12B 109.8 . . ?
C11 C12 S10 109.6(3) . . ?
C11 C12 H12A 109.8 . . ?
C11 C12 H12B 109.8 . . ?
H12A C12 H12B 108.2 . . ?
S9 C13 S10 115.8(2) . . ?
C14 C13 S9 122.4(3) . . ?
C14 C13 S10 121.7(3) . . ?
S12 C14 S11 115.9(2) . . ?
C13 C14 S11 122.6(3) . . ?
C13 C14 S12 121.5(3) . . ?
S13 C15 S11 123.9(2) . . ?
C16 C15 S11 117.7(3) . . ?
C16 C15 S13 118.3(3) . . ?
S14 C16 S12 123.1(2) . . ?
C15 C16 S12 118.7(3) . . ?
C15 C16 S14 118.1(3) . . ?
S13 C17 S14 115.4(2) . . ?
C18 C17 S13 123.2(3) . . ?
C18 C17 S14 121.4(3) . . ?
S16 C18 S15 114.5(2) . . ?
C17 C18 S15 122.9(3) . . ?
C17 C18 S16 122.6(3) . . ?
S15 C19 H19A 109.0 . . ?
S15 C19 H19B 109.0 . . ?
H19A C19 H19B 107.8 . . ?
C20 C19 S15 112.9(3) . . ?
C20 C19 H19A 109.0 . . ?
C20 C19 H19B 109.0 . . ?
S16 C20 H20A 109.4 . . ?
S16 C20 H20B 109.4 . . ?
C19 C20 S16 111.3(3) . . ?
C19 C20 H20A 109.4 . . ?
C19 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
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
Cl1 C24 1.747(5) . ?
Cl2 C32 1.732(4) . ?
O1 C29 1.332(5) . ?
O1 B1 1.492(6) . ?
O2 C29 1.202(5) . ?
O3 C30 1.407(5) . ?
O3 B1 1.445(6) . ?
O4 C21 1.321(5) . ?
O4 B1 1.495(6) . ?
O5 C21 1.205(6) . ?
O6 C22 1.403(5) . ?
O6 B1 1.451(6) . ?
C21 C22 1.515(7) . ?
C22 H22 1.0000 . ?
C22 C23 1.528(6) . ?
C23 C24 1.395(6) . ?
C23 C28 1.373(6) . ?
C24 C25 1.368(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.391(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.370(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.388(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.528(5) . ?
C30 H30 1.0000 . ?
C30 C31 1.514(6) . ?
C31 C32 1.394(6) . ?
C31 C36 1.389(6) . ?
C32 C33 1.384(7) . ?
C33 H33 0.9500 . ?
C33 C34 1.377(7) . ?
C34 H34 0.9500 . ?
C34 C35 1.380(7) . ?
C35 H35 0.9500 . ?
C35 C36 1.380(6) . ?
C36 H36 0.9500 . ?
S1 C1 1.814(4) . ?
S1 C3 1.748(4) . ?
S2 C2 1.817(4) . ?
S2 C3 1.745(4) . ?
S3 C4 1.753(4) . ?
S3 C5 1.722(4) . ?
S4 C4 1.758(4) . ?
S4 C6 1.731(4) . ?
S5 C5 1.725(4) . ?
S5 C7 1.753(4) . ?
S6 C6 1.730(4) . ?
S6 C7 1.763(4) . ?
S7 C8 1.749(4) . ?
S7 C9 1.870(14) . ?
S7 C9A 1.736(8) . ?
S8 C8 1.736(4) . ?
S8 C10 1.75(3) . ?
S8 C10A 1.85(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.511(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.349(5) . ?
C5 C6 1.362(6) . ?
C7 C8 1.351(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.48(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C9A C10A 1.51(3) . ?
C10A H10C 0.9900 . ?
C10A H10D 0.9900 . ?
S9 C11 1.807(4) . ?
S9 C13 1.740(4) . ?
S10 C12 1.803(4) . ?
S10 C13 1.748(4) . ?
S11 C14 1.768(4) . ?
S11 C15 1.742(4) . ?
S12 C14 1.762(4) . ?
S12 C16 1.736(4) . ?
S13 C15 1.733(4) . ?
S13 C17 1.763(4) . ?
S14 C16 1.732(4) . ?
S14 C17 1.766(4) . ?
S15 C18 1.750(4) . ?
S15 C19 1.775(5) . ?
S16 C18 1.742(4) . ?
S16 C20 1.783(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.505(7) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.352(5) . ?
C15 C16 1.346(5) . ?
C17 C18 1.351(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.455(7) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
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
Cl1 C24 C25 C26 178.8(4) . . . . ?
Cl2 C32 C33 C34 177.4(3) . . . . ?
O1 C29 C30 O3 -8.6(5) . . . . ?
O1 C29 C30 C31 112.6(4) . . . . ?
O2 C29 C30 O3 174.4(4) . . . . ?
O2 C29 C30 C31 -64.4(6) . . . . ?
O3 C30 C31 C32 -161.8(3) . . . . ?
O3 C30 C31 C36 19.9(5) . . . . ?
O4 C21 C22 O6 -9.4(4) . . . . ?
O4 C21 C22 C23 112.0(4) . . . . ?
O5 C21 C22 O6 171.2(5) . . . . ?
O5 C21 C22 C23 -67.4(6) . . . . ?
O6 C22 C23 C24 -154.8(4) . . . . ?
O6 C22 C23 C28 29.4(6) . . . . ?
C21 O4 B1 O1 124.3(4) . . . . ?
C21 O4 B1 O3 -120.6(4) . . . . ?
C21 O4 B1 O6 4.9(5) . . . . ?
C21 C22 C23 C24 88.5(5) . . . . ?
C21 C22 C23 C28 -87.3(5) . . . . ?
C22 O6 B1 O1 -128.0(4) . . . . ?
C22 O6 B1 O3 112.9(4) . . . . ?
C22 O6 B1 O4 -11.0(4) . . . . ?
C22 C23 C24 Cl1 5.0(7) . . . . ?
C22 C23 C24 C25 -174.9(4) . . . . ?
C22 C23 C28 C27 176.4(4) . . . . ?
C23 C24 C25 C26 -1.2(8) . . . . ?
C24 C23 C28 C27 0.4(7) . . . . ?
C24 C25 C26 C27 0.0(7) . . . . ?
C25 C26 C27 C28 1.3(7) . . . . ?
C26 C27 C28 C23 -1.5(7) . . . . ?
C28 C23 C24 Cl1 -179.0(4) . . . . ?
C28 C23 C24 C25 1.0(7) . . . . ?
C29 O1 B1 O3 1.8(5) . . . . ?
C29 O1 B1 O4 121.9(4) . . . . ?
C29 O1 B1 O6 -123.2(4) . . . . ?
C29 C30 C31 C32 82.2(5) . . . . ?
C29 C30 C31 C36 -96.1(4) . . . . ?
C30 O3 B1 O1 -7.6(5) . . . . ?
C30 O3 B1 O4 -124.8(4) . . . . ?
C30 O3 B1 O6 115.5(4) . . . . ?
C30 C31 C32 Cl2 6.2(5) . . . . ?
C30 C31 C32 C33 -176.2(4) . . . . ?
C30 C31 C36 C35 176.9(3) . . . . ?
C31 C32 C33 C34 -0.2(6) . . . . ?
C32 C31 C36 C35 -1.5(5) . . . . ?
C32 C33 C34 C35 -2.3(6) . . . . ?
C33 C34 C35 C36 3.0(6) . . . . ?
C34 C35 C36 C31 -1.1(6) . . . . ?
C36 C31 C32 Cl2 -175.5(3) . . . . ?
C36 C31 C32 C33 2.1(6) . . . . ?
B1 O1 C29 O2 -178.8(4) . . . . ?
B1 O1 C29 C30 4.1(5) . . . . ?
B1 O3 C30 C29 9.8(5) . . . . ?
B1 O3 C30 C31 -108.9(4) . . . . ?
B1 O4 C21 O5 -178.0(4) . . . . ?
B1 O4 C21 C22 2.6(5) . . . . ?
B1 O6 C22 C21 12.4(4) . . . . ?
B1 O6 C22 C23 -106.1(4) . . . . ?
S1 C1 C2 S2 -48.0(4) . . . . ?
S1 C3 C4 S3 -10.6(6) . . . . ?
S1 C3 C4 S4 169.3(2) . . . . ?
S2 C3 C4 S3 172.1(2) . . . . ?
S2 C3 C4 S4 -8.0(6) . . . . ?
S3 C5 C6 S4 -0.4(5) . . . . ?
S3 C5 C6 S6 -176.1(2) . . . . ?
S5 C5 C6 S4 176.8(2) . . . . ?
S5 C5 C6 S6 1.2(5) . . . . ?
S5 C7 C8 S7 -2.5(5) . . . . ?
S5 C7 C8 S8 177.6(2) . . . . ?
S6 C7 C8 S7 177.4(2) . . . . ?
S6 C7 C8 S8 -2.6(6) . . . . ?
S7 C9 C10 S8 31(3) . . . . ?
S7 C9A C10A S8 -42.7(16) . . . . ?
C1 S1 C3 S2 -17.7(3) . . . . ?
C1 S1 C3 C4 164.8(4) . . . . ?
C2 S2 C3 S1 -5.3(3) . . . . ?
C2 S2 C3 C4 172.1(4) . . . . ?
C3 S1 C1 C2 39.6(3) . . . . ?
C3 S2 C2 C1 32.6(3) . . . . ?
C4 S3 C5 S5 178.2(3) . . . . ?
C4 S3 C5 C6 -4.7(4) . . . . ?
C4 S4 C6 S6 -179.3(3) . . . . ?
C4 S4 C6 C5 5.3(4) . . . . ?
C5 S3 C4 S4 8.3(3) . . . . ?
C5 S3 C4 C3 -171.9(4) . . . . ?
C5 S5 C7 S6 0.2(3) . . . . ?
C5 S5 C7 C8 180.0(4) . . . . ?
C6 S4 C4 S3 -8.4(3) . . . . ?
C6 S4 C4 C3 171.7(4) . . . . ?
C6 S6 C7 S5 0.3(3) . . . . ?
C6 S6 C7 C8 -179.5(4) . . . . ?
C7 S5 C5 S3 176.3(3) . . . . ?
C7 S5 C5 C6 -0.8(4) . . . . ?
C7 S6 C6 S4 -176.2(3) . . . . ?
C7 S6 C6 C5 -0.9(4) . . . . ?
C8 S7 C9 C10 -26(2) . . . . ?
C8 S7 C9A C10A 31.4(12) . . . . ?
C8 S8 C10 C9 -20(2) . . . . ?
C8 S8 C10A C9A 32.0(13) . . . . ?
C9 S7 C8 S8 12.4(9) . . . . ?
C9 S7 C8 C7 -167.5(10) . . . . ?
C10 S8 C8 S7 1.6(11) . . . . ?
C10 S8 C8 C7 -178.5(11) . . . . ?
C9A S7 C8 S8 -9.7(6) . . . . ?
C9A S7 C8 C7 170.3(6) . . . . ?
C10A S8 C8 S7 -10.5(8) . . . . ?
C10A S8 C8 C7 169.4(9) . . . . ?
S9 C11 C12 S10 41.6(4) . . . . ?
S9 C13 C14 S11 3.6(5) . . . . ?
S9 C13 C14 S12 -176.2(2) . . . . ?
S10 C13 C14 S11 -176.6(2) . . . . ?
S10 C13 C14 S12 3.5(5) . . . . ?
S11 C15 C16 S12 0.6(5) . . . . ?
S11 C15 C16 S14 176.6(2) . . . . ?
S13 C15 C16 S12 -175.7(2) . . . . ?
S13 C15 C16 S14 0.3(5) . . . . ?
S13 C17 C18 S15 2.0(6) . . . . ?
S13 C17 C18 S16 -175.7(2) . . . . ?
S14 C17 C18 S15 -178.5(2) . . . . ?
S14 C17 C18 S16 3.9(5) . . . . ?
S15 C19 C20 S16 32.0(6) . . . . ?
C11 S9 C13 S10 10.6(3) . . . . ?
C11 S9 C13 C14 -169.7(4) . . . . ?
C12 S10 C13 S9 9.2(3) . . . . ?
C12 S10 C13 C14 -170.6(4) . . . . ?
C13 S9 C11 C12 -31.4(4) . . . . ?
C13 S10 C12 C11 -30.7(4) . . . . ?
C14 S11 C15 S13 176.2(3) . . . . ?
C14 S11 C15 C16 0.1(4) . . . . ?
C14 S12 C16 S14 -176.7(3) . . . . ?
C14 S12 C16 C15 -0.9(4) . . . . ?
C15 S11 C14 S12 -0.7(3) . . . . ?
C15 S11 C14 C13 179.4(4) . . . . ?
C15 S13 C17 S14 8.3(3) . . . . ?
C15 S13 C17 C18 -172.1(4) . . . . ?
C16 S12 C14 S11 1.0(3) . . . . ?
C16 S12 C14 C13 -179.1(4) . . . . ?
C16 S14 C17 S13 -8.2(3) . . . . ?
C16 S14 C17 C18 172.2(4) . . . . ?
C17 S13 C15 S11 178.7(3) . . . . ?
C17 S13 C15 C16 -5.2(4) . . . . ?
C17 S14 C16 S12 -179.4(3) . . . . ?
C17 S14 C16 C15 4.8(4) . . . . ?
C18 S15 C19 C20 -23.9(5) . . . . ?
C18 S16 C20 C19 -23.5(5) . . . . ?
C19 S15 C18 S16 7.3(4) . . . . ?
C19 S15 C18 C17 -170.5(4) . . . . ?
C20 S16 C18 S15 7.3(3) . . . . ?
C20 S16 C18 C17 -174.9(4) . . . . ?
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
8.9968 8.9998 -6.0043 -0.1954 0.5955 0.7635
9.0007 -8.9984 6.0145 -0.1698 0.5089 -0.8698
-9.0007 8.9984 -7.0150 0.1444 -0.5218 0.8765
-0.9975 -10.9990 7.0108 0.0274 -0.1186 -0.9900
-0.9986 0.0017 35.0150 0.9101 0.3887 -0.2259
0.9986 -0.0017 -35.0150 -0.9101 -0.3887 0.2259
-14.9973 -3.0009 0.9942 0.2832 -0.9477 -0.1770
