#------------------------------------------------------------------------------
#$Date: 2024-08-05 20:21:00 +0300 (Mon, 05 Aug 2024) $
#$Revision: 293680 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/31/7133114.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_7133114
loop_
_publ_author_name
'Shimajiri, Takuya'
'Tsue, Taiga'
'Koakutsu, Shumpei'
'Ishigaki, Yusuke'
'Suzuki, Takanori'
_publ_section_title
;
 Crystallographic and spectroscopic studies on persistent triarylpropargyl
 cations.
;
_journal_issue                   56
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              7152
_journal_page_last               7155
_journal_paper_doi               10.1039/d4cc01786b
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C2 F6 N O4 S2, C24 H19 O'
_chemical_formula_sum            'C26 H19 F6 N O5 S2'
_chemical_formula_weight         603.54
_chemical_name_systematic        ts240209-tsue1-150K_auto
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_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             2024-02-09
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-04-06 deposited with the CCDC.	2024-05-30 downloaded from the CCDC.
;
_cell_angle_alpha                117.8081(14)
_cell_angle_beta                 98.1608(11)
_cell_angle_gamma                104.9911(12)
_cell_formula_units_Z            4
_cell_length_a                   14.24260(18)
_cell_length_b                   14.5647(2)
_cell_length_c                   15.1706(2)
_cell_measurement_reflns_used    33431
_cell_measurement_temperature    150
_cell_measurement_theta_max      77.2310
_cell_measurement_theta_min      3.3890
_cell_volume                     2558.64(8)
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     14.00 117.00   0.50    0.07    --   42.91  77.00 120.00  206
  2  ω     14.00 117.00   0.50    0.07    --   42.91  77.00  30.00  206
  3  ω     14.00 117.00   0.50    0.07    --   42.91  77.00 -60.00  206
  4  ω     14.00 117.00   0.50    0.07    --   42.91  77.00-150.00  206
  5  ω    -34.00  43.00   0.50    0.07    --   42.91 -38.00-180.00  154
  6  ω    -34.00  43.00   0.50    0.07    --   42.91 -38.00  60.00  154
  7  ω    -30.00  72.00   0.50    0.07    --   42.91 -77.00   0.00  204
  8  ω     39.00  71.00   0.50    0.16    --  112.36 -61.00 120.00   64
  9  ω     39.00  71.00   0.50    0.16    --  112.36 -61.00  90.00   64
 10  ω     39.00  71.00   0.50    0.16    --  112.36 -61.00   0.00   64
 11  ω     39.00 105.00   0.50    0.16    --  112.36 -77.00 -90.00  132
 12  ω     39.00 111.00   0.50    0.16    --  112.36-125.00 -60.00  144
 13  ω     38.00 108.00   0.50    0.16    --  112.36-111.00-146.00  140
 14  ω      3.00  89.00   0.50    0.07    --   42.91-111.00-146.00  172
 15  ω     39.00 111.00   0.50    0.16    --  112.36-125.00  90.00  144
 16  ω     39.00 111.00   0.50    0.16    --  112.36-125.00 120.00  144
 17  ω     90.00 178.00   0.50    0.16    --  112.36  61.00 -30.00  176
 18  ω     90.00 178.00   0.50    0.16    --  112.36  61.00  90.00  176
 19  ω     73.00 118.00   0.50    0.07    --   42.91 125.00  60.00   90
 20  ω     73.00 118.00   0.50    0.07    --   42.91 125.00  90.00   90
 21  ω     82.00 178.00   0.50    0.16    --  112.36 111.00 -53.00  192
 22  ω     90.00 178.00   0.50    0.16    --  112.36  61.00-150.00  176
 23  ω     73.00 118.00   0.50    0.07    --   42.91 125.00-150.00   90
 24  ω     73.00 118.00   0.50    0.07    --   42.91 125.00-120.00   90
 25  ω   -130.00 -32.00   0.50    0.16    -- -106.00 151.00  78.63  196
 26  ω   -126.00 -32.00   0.50    0.16    -- -106.00 144.00 173.61  188
 27  ω   -112.00 -32.00   0.50    0.16    -- -106.00 125.00  60.00  160
 28  ω   -112.00 -32.00   0.50    0.16    -- -106.00 125.00  30.00  160
 29  ω   -112.00 -32.00   0.50    0.16    -- -106.00 125.00 -30.00  160
 30  ω   -108.00 -30.00   0.50    0.16    -- -106.00 111.00 -53.00  156
 31  ω    -89.00  -2.00   0.50    0.07    --  -42.91 111.00 -53.00  174
 32  ω   -126.00 -32.00   0.50    0.16    -- -106.00 144.00-168.26  188
 33  ω   -105.00 -32.00   0.50    0.16    -- -106.00  77.00 -30.00  146
 34  ω   -105.00 -32.00   0.50    0.16    -- -106.00  77.00-150.00  146
 35  ω    -71.00 -32.00   0.50    0.16    -- -106.00  61.00 120.00   78
 36  ω   -177.00 -83.00   0.50    0.16    -- -106.00 -62.00 146.75  188
 37  ω   -177.00 -82.00   0.50    0.16    -- -106.00 -64.00 -63.70  190
 38  ω   -116.00 -14.00   0.50    0.07    --  -42.91 -77.00-150.00  204
 39  ω   -177.00 -78.00   0.50    0.16    -- -106.00 -75.00-109.86  198
 40  ω   -177.00 -79.00   0.50    0.16    -- -106.00 -81.00-119.92  196
 41  ω   -177.00 -81.00   0.50    0.16    -- -106.00-111.00-146.00  192
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0207933000
_diffrn_orient_matrix_UB_12      0.0798830000
_diffrn_orient_matrix_UB_13      0.1179846000
_diffrn_orient_matrix_UB_21      0.1134069000
_diffrn_orient_matrix_UB_22      0.0141886000
_diffrn_orient_matrix_UB_23      0.0200255000
_diffrn_orient_matrix_UB_31      0.0235281000
_diffrn_orient_matrix_UB_32      0.1000057000
_diffrn_orient_matrix_UB_33      -0.0153210000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            49231
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.329
_diffrn_reflns_theta_min         3.376
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.653
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.328
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
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            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_description       block
_exptl_crystal_F_000             1232
_exptl_crystal_recrystallization_method
'obtained by recrystallization from CH2Cl2/Et2O'
_exptl_crystal_size_max          0.304
_exptl_crystal_size_mid          0.229
_exptl_crystal_size_min          0.174
_refine_diff_density_max         0.346
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       0.00164(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     728
_refine_ls_number_reflns         10472
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0351
_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)+(0.0589P)²+0.6592P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0991
_refine_ls_wR_factor_ref         0.1011
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9627
_reflns_number_total             10472
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc01786b2.cif
_cod_data_source_block           ts240209-tsue1-150k_auto
_cod_depositor_comments
'Adding full bibliography for 7133110--7133114.cif.'
_cod_original_cell_volume        2558.63(7)
_cod_database_code               7133114
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         'C26 H19 F6 N O5 S2'
_chemical_oxdiff_usercomment     '150 K'
_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   0.661
_shelx_estimated_absorpt_t_min   0.503
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C32(H32), C49(H49), C40(H40), C8(H8), C34(H34), C6(H6), C14(H14), C23(H23),
 C17(H17), C46(H46), C48(H48), C16(H16), C43(H43), C15(H15), C41(H41), C47(H47),
  C22(H22), C42(H42), C20(H20), C21(H21)
2.b Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C), C10(H10A,H10B,H10C), C38(H38A,H38B,H38C), C12(H12A,H12B,
 H12C), C37(H37A,H37B,H37C), C11(H11A,H11B,H11C)
;
_olex2_submission_original_sample_id ts240209-tsue1-150K_auto
_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 2.872
_oxdiff_exptl_absorpt_empirical_full_min 0.668
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-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
S1 S 0.73245(3) 0.52263(3) 0.23629(3) 0.02971(9) Uani 1 1 d . . . . .
S3 S 0.26947(3) 0.33104(3) 0.14943(3) 0.02932(9) Uani 1 1 d . . . . .
S2 S 0.76817(3) 0.33811(3) 0.22459(3) 0.02991(9) Uani 1 1 d . . . . .
S4 S 0.21391(3) 0.51703(3) 0.21718(3) 0.03201(9) Uani 1 1 d . . . . .
F5 F 0.93056(8) 0.44437(9) 0.38926(8) 0.0475(2) Uani 1 1 d . . . . .
F4 F 0.79769(9) 0.47801(9) 0.42370(8) 0.0488(3) Uani 1 1 d . . . . .
F1 F 0.74368(8) 0.50467(11) 0.05777(9) 0.0541(3) Uani 1 1 d . . . . .
F3 F 0.61221(9) 0.38099(9) 0.04394(8) 0.0546(3) Uani 1 1 d . . . . .
F7 F 0.32422(9) 0.31351(11) -0.01354(8) 0.0557(3) Uani 1 1 d . . . . .
F6 F 0.80925(9) 0.32062(9) 0.38810(9) 0.0539(3) Uani 1 1 d . . . . .
F2 F 0.61972(9) 0.54989(11) 0.10689(9) 0.0549(3) Uani 1 1 d . . . . .
O1 O 0.89067(9) 1.04034(9) 0.81542(8) 0.0349(2) Uani 1 1 d . . . . .
O5 O 0.66285(9) 0.28184(9) 0.20721(10) 0.0408(3) Uani 1 1 d . . . . .
O2 O 0.40982(8) 0.09836(9) 0.20800(8) 0.0338(2) Uani 1 1 d . . . . .
O4 O 0.64862(9) 0.49926(10) 0.27446(9) 0.0382(3) Uani 1 1 d . . . . .
F8 F 0.42146(9) 0.46073(9) 0.13299(10) 0.0607(3) Uani 1 1 d . . . . .
F9 F 0.42818(9) 0.30084(11) 0.09305(9) 0.0572(3) Uani 1 1 d . . . . .
O7 O 0.32675(10) 0.37507(10) 0.25545(9) 0.0394(3) Uani 1 1 d . . . . .
O6 O 0.82420(10) 0.27230(10) 0.17312(9) 0.0435(3) Uani 1 1 d . . . . .
O3 O 0.80118(10) 0.63591(9) 0.28728(10) 0.0460(3) Uani 1 1 d . . . . .
O9 O 0.30908(9) 0.58751(10) 0.29715(10) 0.0466(3) Uani 1 1 d . . . . .
O8 O 0.21126(11) 0.21380(9) 0.08583(10) 0.0456(3) Uani 1 1 d . . . . .
O10 O 0.16851(11) 0.56078(11) 0.16306(11) 0.0511(3) Uani 1 1 d . . . . .
F10 F 0.14791(14) 0.43793(15) 0.32929(13) 0.0849(5) Uani 1 1 d . . . . .
N00P N 0.20347(10) 0.39578(11) 0.13244(10) 0.0350(3) Uani 1 1 d . . . . .
F12 F 0.11675(13) 0.58190(12) 0.35259(13) 0.0853(5) Uani 1 1 d . . . . .
N00R N 0.79567(10) 0.44406(11) 0.21448(10) 0.0340(3) Uani 1 1 d . . . . .
F11 F 0.03097(10) 0.42322(13) 0.21408(13) 0.0863(5) Uani 1 1 d . . . . .
C35 C 0.44333(11) 0.14700(11) 0.73598(11) 0.0266(3) Uani 1 1 d . . . . .
C29 C 0.40325(10) 0.05947(11) 0.54584(11) 0.0250(3) Uani 1 1 d . . . . .
C30 C 0.40134(10) 0.04964(11) 0.63435(10) 0.0235(3) Uani 1 1 d . . . . .
C39 C 0.36390(11) -0.01812(12) 0.27970(11) 0.0277(3) Uani 1 1 d . . . . .
C32 C 0.35932(11) -0.06499(12) 0.70767(12) 0.0293(3) Uani 1 1 d . . . . .
H32 H 0.331506 -0.136441 0.699079 0.035 Uiso 1 1 calc R U . . .
C28 C 0.40589(11) 0.06795(11) 0.47062(11) 0.0267(3) Uani 1 1 d . . . . .
C3 C 0.89707(10) 1.04997(11) 0.46325(11) 0.0266(3) Uani 1 1 d . . . . .
C50 C 0.45438(11) 0.18440(12) 0.39626(11) 0.0277(3) Uani 1 1 d . . . . .
C31 C 0.35836(10) -0.05771(11) 0.61978(11) 0.0257(3) Uani 1 1 d . . . . .
C27 C 0.40833(10) 0.07810(12) 0.38306(11) 0.0264(3) Uani 1 1 d . . . . .
C2 C 0.89234(11) 1.04599(12) 0.54074(11) 0.0283(3) Uani 1 1 d . . . . .
C24 C 0.93125(11) 1.14516(13) 0.73144(12) 0.0297(3) Uani 1 1 d . . . . .
C13 C 0.84623(11) 0.94110(12) 0.62647(11) 0.0273(3) Uani 1 1 d . . . . .
C4 C 0.90321(10) 1.05491(11) 0.37332(11) 0.0247(3) Uani 1 1 d . . . . .
C49 C 0.50196(12) 0.28514(13) 0.49514(12) 0.0322(3) Uani 1 1 d . . . . .
H49 H 0.502617 0.283810 0.557242 0.039 Uiso 1 1 calc R U . . .
C40 C 0.31735(11) -0.12798(13) 0.25786(12) 0.0315(3) Uani 1 1 d . . . . .
H40 H 0.316097 -0.140429 0.313910 0.038 Uiso 1 1 calc R U . . .
C18 C 0.84748(11) 0.94333(13) 0.72084(12) 0.0302(3) Uani 1 1 d . . . . .
C5 C 0.86489(11) 0.95449(11) 0.27347(11) 0.0269(3) Uani 1 1 d . . . . .
C9 C 0.94843(11) 1.16004(11) 0.38410(11) 0.0269(3) Uani 1 1 d . . . . .
C1 C 0.88990(10) 1.04399(12) 0.63164(11) 0.0271(3) Uani 1 1 d . . . . .
C8 C 0.95346(12) 1.16215(12) 0.29483(12) 0.0306(3) Uani 1 1 d . . . . .
H8 H 0.983189 1.232121 0.301046 0.037 Uiso 1 1 calc R U . . .
C34 C 0.44162(11) 0.13447(12) 0.82101(11) 0.0296(3) Uani 1 1 d . . . . .
H34 H 0.469577 0.199052 0.889665 0.035 Uiso 1 1 calc R U . . .
C6 C 0.87261(11) 0.96203(12) 0.18694(11) 0.0295(3) Uani 1 1 d . . . . .
H6 H 0.847507 0.895470 0.119707 0.035 Uiso 1 1 calc R U . . .
C14 C 0.80050(11) 0.83632(12) 0.53147(12) 0.0304(3) Uani 1 1 d . . . . .
H14 H 0.799496 0.832168 0.466944 0.037 Uiso 1 1 calc R U . . .
C45 C 0.45449(11) 0.19102(13) 0.30600(12) 0.0302(3) Uani 1 1 d . . . . .
C44 C 0.36532(11) -0.00357(13) 0.19400(12) 0.0311(3) Uani 1 1 d . . . . .
C7 C 0.91625(12) 1.06470(12) 0.19564(12) 0.0305(3) Uani 1 1 d . . . . .
C36 C 0.31275(12) -0.16069(12) 0.51150(12) 0.0321(3) Uani 1 1 d . . . . .
H36A H 0.251817 -0.158905 0.474180 0.048 Uiso 1 1 calc R U . . .
H36B H 0.293816 -0.227334 0.516544 0.048 Uiso 1 1 calc R U . . .
H36C H 0.362922 -0.162915 0.473253 0.048 Uiso 1 1 calc R U . . .
C23 C 0.97311(12) 1.25186(13) 0.74490(13) 0.0349(3) Uani 1 1 d . . . . .
H23 H 0.973279 1.258312 0.685422 0.042 Uiso 1 1 calc R U . . .
C33 C 0.40010(11) 0.02992(13) 0.80862(12) 0.0303(3) Uani 1 1 d . . . . .
C19 C 0.93219(12) 1.13906(13) 0.82192(12) 0.0335(3) Uani 1 1 d . . . . .
C17 C 0.80369(12) 0.84635(15) 0.72135(13) 0.0362(3) Uani 1 1 d . . . . .
H17 H 0.804720 0.849365 0.785415 0.043 Uiso 1 1 calc R U . . .
C46 C 0.49963(13) 0.29146(14) 0.31270(13) 0.0366(3) Uani 1 1 d . . . . .
H46 H 0.498825 0.294196 0.251258 0.044 Uiso 1 1 calc R U . . .
C10 C 0.81770(12) 0.84350(12) 0.26267(13) 0.0342(3) Uani 1 1 d . . . . .
H10A H 0.861269 0.839480 0.315867 0.051 Uiso 1 1 calc R U . . .
H10B H 0.810969 0.783451 0.192802 0.051 Uiso 1 1 calc R U . . .
H10C H 0.750042 0.835066 0.272291 0.051 Uiso 1 1 calc R U . . .
C38 C 0.48783(14) 0.26099(12) 0.75135(12) 0.0366(3) Uani 1 1 d . . . . .
H38A H 0.543802 0.264022 0.720667 0.055 Uiso 1 1 calc R U . . .
H38B H 0.513918 0.317743 0.826392 0.055 Uiso 1 1 calc R U . . .
H38C H 0.434746 0.275444 0.716986 0.055 Uiso 1 1 calc R U . . .
C48 C 0.54695(13) 0.38427(14) 0.50197(14) 0.0380(3) Uani 1 1 d . . . . .
H48 H 0.579161 0.451352 0.568645 0.046 Uiso 1 1 calc R U . . .
C16 C 0.75900(12) 0.74633(14) 0.62739(14) 0.0371(3) Uani 1 1 d . . . . .
H16 H 0.728456 0.679695 0.626717 0.044 Uiso 1 1 calc R U . . .
C43 C 0.31974(13) -0.09365(15) 0.09075(12) 0.0391(4) Uani 1 1 d . . . . .
H43 H 0.320072 -0.082567 0.033831 0.047 Uiso 1 1 calc R U . . .
C26 C 0.83007(12) 0.39905(12) 0.36431(12) 0.0344(3) Uani 1 1 d . . . . .
C15 C 0.75762(12) 0.74070(13) 0.53165(13) 0.0350(3) Uani 1 1 d . . . . .
H15 H 0.726953 0.670622 0.467426 0.042 Uiso 1 1 calc R U . . .
C51 C 0.36682(13) 0.35426(14) 0.08735(13) 0.0374(3) Uani 1 1 d . . . . .
C12 C 0.98953(13) 1.26597(12) 0.49007(12) 0.0347(3) Uani 1 1 d . . . . .
H12A H 0.933553 1.276235 0.519684 0.052 Uiso 1 1 calc R U . . .
H12B H 1.021036 1.329598 0.483140 0.052 Uiso 1 1 calc R U . . .
H12C H 1.040783 1.261148 0.536484 0.052 Uiso 1 1 calc R U . . .
C41 C 0.27411(12) -0.21642(14) 0.15657(13) 0.0377(3) Uani 1 1 d . . . . .
H41 H 0.243796 -0.290024 0.142530 0.045 Uiso 1 1 calc R U . . .
C25 C 0.67413(12) 0.48728(14) 0.10339(12) 0.0362(3) Uani 1 1 d . . . . .
C47 C 0.54559(13) 0.38700(14) 0.41027(15) 0.0397(4) Uani 1 1 d . . . . .
H47 H 0.577104 0.456367 0.415970 0.048 Uiso 1 1 calc R U . . .
C22 C 1.01325(13) 1.34562(14) 0.84302(14) 0.0424(4) Uani 1 1 d . . . . .
H22 H 1.039935 1.417190 0.851598 0.051 Uiso 1 1 calc R U . . .
C42 C 0.27454(13) -0.19834(15) 0.07327(13) 0.0414(4) Uani 1 1 d . . . . .
H42 H 0.242784 -0.260120 0.003321 0.050 Uiso 1 1 calc R U . . .
C37 C 0.39800(15) 0.01900(15) 0.90249(13) 0.0435(4) Uani 1 1 d . . . . .
H37A H 0.455512 0.080827 0.963197 0.065 Uiso 1 1 calc R U . . .
H37B H 0.403421 -0.052202 0.887645 0.065 Uiso 1 1 calc R U . . .
H37C H 0.333717 0.021263 0.917629 0.065 Uiso 1 1 calc R U . . .
C11 C 0.92464(15) 1.07099(15) 0.10052(13) 0.0421(4) Uani 1 1 d . . . . .
H11A H 0.889360 1.118295 0.094480 0.063 Uiso 1 1 calc R U . . .
H11B H 0.893197 0.995722 0.037726 0.063 Uiso 1 1 calc R U . . .
H11C H 0.996807 1.103053 0.107510 0.063 Uiso 1 1 calc R U . . .
C20 C 0.97537(14) 1.23473(16) 0.92184(13) 0.0450(4) Uani 1 1 d . . . . .
H20 H 0.977205 1.229626 0.982198 0.054 Uiso 1 1 calc R U . . .
C21 C 1.01512(14) 1.33626(16) 0.93135(14) 0.0477(4) Uani 1 1 d . . . . .
H21 H 1.044664 1.401967 0.999225 0.057 Uiso 1 1 calc R U . . .
C52 C 0.12217(15) 0.48780(15) 0.28244(16) 0.0484(4) 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
2 -1 8 0.1021
-1 -8 1 0.1312
1 -9 8 0.1493
-2 0 -7 0.1201
-1 9 -8 0.1212
9 -4 0 0.0899
8 2 -4 0.1530
0 9 -6 0.1350
5 -9 5 0.1480
7 -3 5 0.1161
3 -9 7 0.1497
4 7 -2 0.1730
-3 9 -7 0.1193
4 -9 1 0.1383
6 1 -8 0.1528
2 8 -8 0.1292
-8 7 -2 0.0896
-9 0 3 0.0959
-6 0 8 0.1167
-6 3 7 0.1026
-3 9 -2 0.1344
-2 -8 8 0.1488
-9 4 2 0.0615
9 0 -5 0.1310
3 -2 -8 0.1273
-2 -2 10 0.1241
-3 2 8 0.1045
-1 9 -2 0.1386
1 8 -8 0.1185
2 2 -10 0.1411
1 -8 1 0.1281
1 -1 -8 0.1160
-1 8 -1 0.1387
-1 -3 10 0.1198
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
O4 S1 N00R 116.98(7) . . ?
O4 S1 C25 105.20(7) . . ?
O3 S1 O4 118.00(8) . . ?
O3 S1 N00R 109.23(8) . . ?
O3 S1 C25 103.90(7) . . ?
N00R S1 C25 101.06(7) . . ?
O7 S3 N00P 116.57(7) . . ?
O7 S3 C51 104.28(8) . . ?
O8 S3 O7 117.78(7) . . ?
O8 S3 N00P 109.19(8) . . ?
O8 S3 C51 104.46(8) . . ?
N00P S3 C51 102.44(8) . . ?
O5 S2 N00R 116.85(7) . . ?
O5 S2 C26 104.89(7) . . ?
O6 S2 O5 118.10(7) . . ?
O6 S2 N00R 108.49(8) . . ?
O6 S2 C26 104.09(7) . . ?
N00R S2 C26 102.24(7) . . ?
O9 S4 O10 118.47(8) . . ?
O9 S4 N00P 117.33(7) . . ?
O9 S4 C52 105.87(9) . . ?
O10 S4 N00P 107.38(8) . . ?
O10 S4 C52 103.57(9) . . ?
N00P S4 C52 101.96(8) . . ?
C19 O1 C18 120.56(12) . . ?
C44 O2 C45 120.72(11) . . ?
S3 N00P S4 124.84(8) . . ?
S2 N00R S1 124.55(9) . . ?
C30 C35 C38 120.96(12) . . ?
C34 C35 C30 118.14(13) . . ?
C34 C35 C38 120.90(13) . . ?
C28 C29 C30 179.34(14) . . ?
C35 C30 C29 119.52(12) . . ?
C35 C30 C31 120.98(12) . . ?
C29 C30 C31 119.49(12) . . ?
C40 C39 C27 123.53(13) . . ?
C44 C39 C27 118.57(13) . . ?
C44 C39 C40 117.90(13) . . ?
C31 C32 H32 119.1 . . ?
C31 C32 C33 121.75(13) . . ?
C33 C32 H32 119.1 . . ?
C29 C28 C27 179.56(16) . . ?
C2 C3 C4 179.66(18) . . ?
C49 C50 C27 123.73(13) . . ?
C49 C50 C45 117.54(13) . . ?
C45 C50 C27 118.72(13) . . ?
C30 C31 C36 120.70(12) . . ?
C32 C31 C30 118.24(13) . . ?
C32 C31 C36 121.05(12) . . ?
C28 C27 C39 120.51(13) . . ?
C28 C27 C50 120.53(13) . . ?
C50 C27 C39 118.97(12) . . ?
C3 C2 C1 178.23(17) . . ?
C23 C24 C1 123.19(14) . . ?
C19 C24 C1 118.64(14) . . ?
C19 C24 C23 118.16(14) . . ?
C18 C13 C1 118.71(13) . . ?
C14 C13 C18 117.89(13) . . ?
C14 C13 C1 123.40(13) . . ?
C3 C4 C5 119.56(12) . . ?
C3 C4 C9 119.55(13) . . ?
C9 C4 C5 120.88(13) . . ?
C50 C49 H49 119.7 . . ?
C48 C49 C50 120.54(14) . . ?
C48 C49 H49 119.7 . . ?
C39 C40 H40 119.8 . . ?
C41 C40 C39 120.47(14) . . ?
C41 C40 H40 119.8 . . ?
O1 C18 C13 121.59(13) . . ?
O1 C18 C17 116.68(13) . . ?
C17 C18 C13 121.72(14) . . ?
C4 C5 C10 120.63(13) . . ?
C6 C5 C4 118.19(12) . . ?
C6 C5 C10 121.18(13) . . ?
C4 C9 C12 120.64(13) . . ?
C8 C9 C4 118.21(13) . . ?
C8 C9 C12 121.15(13) . . ?
C2 C1 C24 120.40(13) . . ?
C2 C1 C13 120.89(13) . . ?
C24 C1 C13 118.71(13) . . ?
C9 C8 H8 118.9 . . ?
C9 C8 C7 122.11(13) . . ?
C7 C8 H8 118.9 . . ?
C35 C34 H34 119.1 . . ?
C35 C34 C33 121.89(13) . . ?
C33 C34 H34 119.1 . . ?
C5 C6 H6 119.1 . . ?
C5 C6 C7 121.89(13) . . ?
C7 C6 H6 119.1 . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.56(14) . . ?
C15 C14 H14 119.7 . . ?
O2 C45 C50 121.32(13) . . ?
O2 C45 C46 116.66(13) . . ?
C46 C45 C50 122.02(15) . . ?
O2 C44 C39 121.68(13) . . ?
O2 C44 C43 116.80(13) . . ?
C43 C44 C39 121.51(14) . . ?
C8 C7 C6 118.71(13) . . ?
C8 C7 C11 120.24(13) . . ?
C6 C7 C11 121.05(14) . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C24 C23 H23 119.9 . . ?
C22 C23 C24 120.28(16) . . ?
C22 C23 H23 119.9 . . ?
C32 C33 C37 120.29(14) . . ?
C34 C33 C32 119.00(13) . . ?
C34 C33 C37 120.71(14) . . ?
O1 C19 C24 121.70(14) . . ?
O1 C19 C20 117.04(15) . . ?
C20 C19 C24 121.26(16) . . ?
C18 C17 H17 120.7 . . ?
C16 C17 C18 118.64(14) . . ?
C16 C17 H17 120.7 . . ?
C45 C46 H46 120.8 . . ?
C47 C46 C45 118.46(14) . . ?
C47 C46 H46 120.8 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C49 C48 H48 120.0 . . ?
C49 C48 C47 120.05(16) . . ?
C47 C48 H48 120.0 . . ?
C17 C16 H16 119.4 . . ?
C17 C16 C15 121.20(14) . . ?
C15 C16 H16 119.4 . . ?
C44 C43 H43 120.7 . . ?
C42 C43 C44 118.59(14) . . ?
C42 C43 H43 120.7 . . ?
F5 C26 S2 111.34(11) . . ?
F5 C26 F4 108.04(13) . . ?
F5 C26 F6 107.73(13) . . ?
F4 C26 S2 111.19(11) . . ?
F6 C26 S2 110.23(10) . . ?
F6 C26 F4 108.18(14) . . ?
C14 C15 C16 119.98(15) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
F7 C51 S3 110.87(12) . . ?
F7 C51 F9 107.21(14) . . ?
F8 C51 S3 111.24(11) . . ?
F8 C51 F7 108.86(14) . . ?
F8 C51 F9 109.02(15) . . ?
F9 C51 S3 109.53(11) . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C40 C41 H41 120.0 . . ?
C40 C41 C42 120.03(16) . . ?
C42 C41 H41 120.0 . . ?
F1 C25 S1 111.84(11) . . ?
F1 C25 F3 107.95(14) . . ?
F1 C25 F2 108.27(13) . . ?
F3 C25 S1 110.93(11) . . ?
F3 C25 F2 108.17(14) . . ?
F2 C25 S1 109.55(11) . . ?
C46 C47 C48 121.38(15) . . ?
C46 C47 H47 119.3 . . ?
C48 C47 H47 119.3 . . ?
C23 C22 H22 120.0 . . ?
C23 C22 C21 120.04(17) . . ?
C21 C22 H22 120.0 . . ?
C43 C42 C41 121.46(15) . . ?
C43 C42 H42 119.3 . . ?
C41 C42 H42 119.3 . . ?
C33 C37 H37A 109.5 . . ?
C33 C37 H37B 109.5 . . ?
C33 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C19 C20 H20 120.7 . . ?
C21 C20 C19 118.67(17) . . ?
C21 C20 H20 120.7 . . ?
C22 C21 H21 119.2 . . ?
C20 C21 C22 121.55(16) . . ?
C20 C21 H21 119.2 . . ?
F10 C52 S4 111.73(14) . . ?
F10 C52 F12 108.73(18) . . ?
F10 C52 F11 108.30(18) . . ?
F12 C52 S4 109.72(14) . . ?
F11 C52 S4 110.21(14) . . ?
F11 C52 F12 108.07(18) . . ?
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
S1 O4 1.4306(12) . ?
S1 O3 1.4274(12) . ?
S1 N00R 1.5793(14) . ?
S1 C25 1.8317(16) . ?
S3 O7 1.4348(11) . ?
S3 O8 1.4273(12) . ?
S3 N00P 1.5670(14) . ?
S3 C51 1.8300(17) . ?
S2 O5 1.4288(12) . ?
S2 O6 1.4281(12) . ?
S2 N00R 1.5758(13) . ?
S2 C26 1.8350(16) . ?
S4 O9 1.4193(12) . ?
S4 O10 1.4313(13) . ?
S4 N00P 1.5764(14) . ?
S4 C52 1.8279(19) . ?
F5 C26 1.3234(19) . ?
F4 C26 1.3315(19) . ?
F1 C25 1.3238(19) . ?
F3 C25 1.324(2) . ?
F7 C51 1.3287(19) . ?
F6 C26 1.3277(18) . ?
F2 C25 1.329(2) . ?
O1 C18 1.3571(19) . ?
O1 C19 1.356(2) . ?
O2 C45 1.3607(19) . ?
O2 C44 1.3534(19) . ?
F8 C51 1.308(2) . ?
F9 C51 1.330(2) . ?
F10 C52 1.309(3) . ?
F12 C52 1.317(2) . ?
F11 C52 1.313(2) . ?
C35 C30 1.4161(19) . ?
C35 C34 1.387(2) . ?
C35 C38 1.5050(19) . ?
C29 C30 1.4184(18) . ?
C29 C28 1.208(2) . ?
C30 C31 1.4185(19) . ?
C39 C27 1.426(2) . ?
C39 C40 1.416(2) . ?
C39 C44 1.413(2) . ?
C32 H32 0.9500 . ?
C32 C31 1.384(2) . ?
C32 C33 1.397(2) . ?
C28 C27 1.4075(19) . ?
C3 C2 1.214(2) . ?
C3 C4 1.4129(19) . ?
C50 C27 1.420(2) . ?
C50 C49 1.416(2) . ?
C50 C45 1.4170(19) . ?
C31 C36 1.5048(19) . ?
C2 C1 1.398(2) . ?
C24 C1 1.424(2) . ?
C24 C23 1.415(2) . ?
C24 C19 1.415(2) . ?
C13 C18 1.414(2) . ?
C13 C1 1.426(2) . ?
C13 C14 1.413(2) . ?
C4 C5 1.4201(19) . ?
C4 C9 1.4186(19) . ?
C49 H49 0.9500 . ?
C49 C48 1.367(2) . ?
C40 H40 0.9500 . ?
C40 C41 1.369(2) . ?
C18 C17 1.393(2) . ?
C5 C6 1.384(2) . ?
C5 C10 1.5005(19) . ?
C9 C8 1.380(2) . ?
C9 C12 1.503(2) . ?
C8 H8 0.9500 . ?
C8 C7 1.397(2) . ?
C34 H34 0.9500 . ?
C34 C33 1.392(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.397(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.370(2) . ?
C45 C46 1.386(2) . ?
C44 C43 1.396(2) . ?
C7 C11 1.507(2) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C23 H23 0.9500 . ?
C23 C22 1.366(2) . ?
C33 C37 1.508(2) . ?
C19 C20 1.392(2) . ?
C17 H17 0.9500 . ?
C17 C16 1.373(2) . ?
C46 H46 0.9500 . ?
C46 C47 1.374(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C48 H48 0.9500 . ?
C48 C47 1.408(2) . ?
C16 H16 0.9500 . ?
C16 C15 1.413(2) . ?
C43 H43 0.9500 . ?
C43 C42 1.370(3) . ?
C15 H15 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C41 H41 0.9500 . ?
C41 C42 1.406(2) . ?
C47 H47 0.9500 . ?
C22 H22 0.9500 . ?
C22 C21 1.406(3) . ?
C42 H42 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C20 H20 0.9500 . ?
C20 C21 1.368(3) . ?
C21 H21 0.9500 . ?
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
O1 C18 C17 C16 179.91(14) . . . . ?
O1 C19 C20 C21 -177.96(15) . . . . ?
O5 S2 N00R S1 28.24(13) . . . . ?
O5 S2 C26 F5 173.48(11) . . . . ?
O5 S2 C26 F4 -65.99(12) . . . . ?
O5 S2 C26 F6 53.98(13) . . . . ?
O2 C45 C46 C47 180.00(14) . . . . ?
O2 C44 C43 C42 179.52(15) . . . . ?
O4 S1 N00R S2 4.32(13) . . . . ?
O4 S1 C25 F1 -179.80(12) . . . . ?
O4 S1 C25 F3 -59.21(13) . . . . ?
O4 S1 C25 F2 60.15(13) . . . . ?
O7 S3 N00P S4 14.20(14) . . . . ?
O7 S3 C51 F7 177.86(11) . . . . ?
O7 S3 C51 F8 -60.85(14) . . . . ?
O7 S3 C51 F9 59.75(13) . . . . ?
O6 S2 N00R S1 164.79(9) . . . . ?
O6 S2 C26 F5 48.78(12) . . . . ?
O6 S2 C26 F4 169.31(11) . . . . ?
O6 S2 C26 F6 -70.72(13) . . . . ?
O3 S1 N00R S2 141.67(10) . . . . ?
O3 S1 C25 F1 55.56(14) . . . . ?
O3 S1 C25 F3 176.15(12) . . . . ?
O3 S1 C25 F2 -64.49(13) . . . . ?
O9 S4 N00P S3 23.95(14) . . . . ?
O9 S4 C52 F10 -59.99(16) . . . . ?
O9 S4 C52 F12 60.67(18) . . . . ?
O9 S4 C52 F11 179.55(14) . . . . ?
O8 S3 N00P S4 150.74(10) . . . . ?
O8 S3 C51 F7 53.65(14) . . . . ?
O8 S3 C51 F8 174.94(12) . . . . ?
O8 S3 C51 F9 -64.47(13) . . . . ?
O10 S4 N00P S3 160.34(10) . . . . ?
O10 S4 C52 F10 174.66(15) . . . . ?
O10 S4 C52 F12 -64.67(17) . . . . ?
O10 S4 C52 F11 54.21(16) . . . . ?
N00P S3 C51 F7 -60.21(13) . . . . ?
N00P S3 C51 F8 61.08(14) . . . . ?
N00P S3 C51 F9 -178.32(11) . . . . ?
N00P S4 C52 F10 63.24(16) . . . . ?
N00P S4 C52 F12 -176.10(15) . . . . ?
N00P S4 C52 F11 -57.22(16) . . . . ?
N00R S1 C25 F1 -57.65(13) . . . . ?
N00R S1 C25 F3 62.94(13) . . . . ?
N00R S1 C25 F2 -177.71(11) . . . . ?
N00R S2 C26 F5 -64.12(12) . . . . ?
N00R S2 C26 F4 56.41(12) . . . . ?
N00R S2 C26 F6 176.39(12) . . . . ?
C35 C30 C31 C32 -0.6(2) . . . . ?
C35 C30 C31 C36 179.26(13) . . . . ?
C35 C34 C33 C32 0.2(2) . . . . ?
C35 C34 C33 C37 -179.16(15) . . . . ?
C29 C30 C31 C32 178.77(13) . . . . ?
C29 C30 C31 C36 -1.4(2) . . . . ?
C30 C35 C34 C33 -0.1(2) . . . . ?
C39 C40 C41 C42 -0.8(2) . . . . ?
C39 C44 C43 C42 -1.2(2) . . . . ?
C3 C4 C5 C6 -179.59(13) . . . . ?
C3 C4 C5 C10 0.2(2) . . . . ?
C3 C4 C9 C8 179.90(13) . . . . ?
C3 C4 C9 C12 -0.2(2) . . . . ?
C50 C49 C48 C47 0.5(2) . . . . ?
C50 C45 C46 C47 0.1(2) . . . . ?
C31 C32 C33 C34 -0.6(2) . . . . ?
C31 C32 C33 C37 178.81(15) . . . . ?
C27 C39 C40 C41 178.54(14) . . . . ?
C27 C39 C44 O2 1.7(2) . . . . ?
C27 C39 C44 C43 -177.52(14) . . . . ?
C27 C50 C49 C48 178.43(14) . . . . ?
C27 C50 C45 O2 1.3(2) . . . . ?
C27 C50 C45 C46 -178.76(13) . . . . ?
C24 C23 C22 C21 1.4(2) . . . . ?
C24 C19 C20 C21 1.6(3) . . . . ?
C13 C18 C17 C16 0.5(2) . . . . ?
C13 C14 C15 C16 -0.1(2) . . . . ?
C4 C5 C6 C7 -0.2(2) . . . . ?
C4 C9 C8 C7 -0.4(2) . . . . ?
C49 C50 C27 C39 -179.08(13) . . . . ?
C49 C50 C27 C28 1.4(2) . . . . ?
C49 C50 C45 O2 -179.53(13) . . . . ?
C49 C50 C45 C46 0.4(2) . . . . ?
C49 C48 C47 C46 0.0(3) . . . . ?
C40 C39 C27 C28 -1.3(2) . . . . ?
C40 C39 C27 C50 179.13(13) . . . . ?
C40 C39 C44 O2 -178.86(13) . . . . ?
C40 C39 C44 C43 1.9(2) . . . . ?
C40 C41 C42 C43 1.6(3) . . . . ?
C18 O1 C19 C24 0.7(2) . . . . ?
C18 O1 C19 C20 -179.73(14) . . . . ?
C18 C13 C1 C2 178.73(13) . . . . ?
C18 C13 C1 C24 -1.2(2) . . . . ?
C18 C13 C14 C15 1.0(2) . . . . ?
C18 C17 C16 C15 0.4(2) . . . . ?
C5 C4 C9 C8 0.5(2) . . . . ?
C5 C4 C9 C12 -179.56(13) . . . . ?
C5 C6 C7 C8 0.3(2) . . . . ?
C5 C6 C7 C11 179.53(15) . . . . ?
C9 C4 C5 C6 -0.2(2) . . . . ?
C9 C4 C5 C10 179.64(13) . . . . ?
C9 C8 C7 C6 0.0(2) . . . . ?
C9 C8 C7 C11 -179.21(15) . . . . ?
C1 C24 C23 C22 -178.82(14) . . . . ?
C1 C24 C19 O1 -3.1(2) . . . . ?
C1 C24 C19 C20 177.36(14) . . . . ?
C1 C13 C18 O1 -1.2(2) . . . . ?
C1 C13 C18 C17 178.20(13) . . . . ?
C1 C13 C14 C15 -178.39(14) . . . . ?
C34 C35 C30 C29 -179.09(13) . . . . ?
C34 C35 C30 C31 0.2(2) . . . . ?
C14 C13 C18 O1 179.42(13) . . . . ?
C14 C13 C18 C17 -1.2(2) . . . . ?
C14 C13 C1 C2 -1.9(2) . . . . ?
C14 C13 C1 C24 178.12(13) . . . . ?
C45 O2 C44 C39 -0.4(2) . . . . ?
C45 O2 C44 C43 178.87(13) . . . . ?
C45 C50 C27 C39 0.0(2) . . . . ?
C45 C50 C27 C28 -179.52(13) . . . . ?
C45 C50 C49 C48 -0.7(2) . . . . ?
C45 C46 C47 C48 -0.3(2) . . . . ?
C44 O2 C45 C50 -1.2(2) . . . . ?
C44 O2 C45 C46 178.93(13) . . . . ?
C44 C39 C27 C28 178.07(13) . . . . ?
C44 C39 C27 C50 -1.5(2) . . . . ?
C44 C39 C40 C41 -0.9(2) . . . . ?
C44 C43 C42 C41 -0.6(3) . . . . ?
C23 C24 C1 C2 2.3(2) . . . . ?
C23 C24 C1 C13 -177.76(13) . . . . ?
C23 C24 C19 O1 177.89(13) . . . . ?
C23 C24 C19 C20 -1.7(2) . . . . ?
C23 C22 C21 C20 -1.4(3) . . . . ?
C33 C32 C31 C30 0.7(2) . . . . ?
C33 C32 C31 C36 -179.11(14) . . . . ?
C19 O1 C18 C13 1.5(2) . . . . ?
C19 O1 C18 C17 -177.93(13) . . . . ?
C19 C24 C1 C2 -176.69(13) . . . . ?
C19 C24 C1 C13 3.3(2) . . . . ?
C19 C24 C23 C22 0.2(2) . . . . ?
C19 C20 C21 C22 -0.1(3) . . . . ?
C17 C16 C15 C14 -0.6(2) . . . . ?
C10 C5 C6 C7 179.95(14) . . . . ?
C38 C35 C30 C29 1.4(2) . . . . ?
C38 C35 C30 C31 -179.29(13) . . . . ?
C38 C35 C34 C33 179.47(14) . . . . ?
C26 S2 N00R S1 -85.62(11) . . . . ?
C51 S3 N00P S4 -98.92(11) . . . . ?
C12 C9 C8 C7 179.65(14) . . . . ?
C25 S1 N00R S2 -109.21(11) . . . . ?
C52 S4 N00P S3 -91.14(12) . . . . ?
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
2.0464 -0.8499 7.9416 0.9116 0.3790 -0.1585
-1.0798 -7.8753 1.1578 -0.5149 -0.2110 -0.8307
0.6096 -8.5956 7.7708 0.2429 0.1028 -0.9643
-2.0509 0.0286 -7.4737 -0.9221 -0.3818 0.0691
-0.5706 8.6544 -7.6709 -0.2256 -0.0955 0.9696
9.0184 -4.3834 -0.1337 -0.1784 0.9579 -0.2241
8.0836 2.2347 -4.2895 -0.1595 0.8625 0.4794
-0.3818 9.1877 -6.0725 0.0095 -0.0345 1.0029
4.6297 -9.1104 4.5603 -0.0935 0.4871 -0.8720
6.7725 -3.3274 5.3468 0.5059 0.8279 -0.2553
2.9648 -8.7123 7.2156 0.2170 0.3571 -0.9121
4.2589 6.5173 -2.4132 0.3245 0.5271 0.7889
-2.7980 8.7780 -7.1824 -0.2044 -0.3366 0.9221
4.1814 -8.7349 1.0506 -0.4869 0.3713 -0.7913
6.3192 0.9758 -8.0492 -0.7403 0.5693 0.3696
1.9211 7.9871 -7.6728 -0.2273 0.1775 0.9615
-7.8523 6.9187 -1.9949 0.1540 -0.8323 0.5377
-8.9854 0.2710 2.9194 0.1793 -0.9567 -0.2290
-5.8454 -0.0545 8.0453 0.8233 -0.5026 -0.2662
-6.0940 2.5481 6.5848 0.8537 -0.5231 0.0106
-3.3680 8.9656 -1.5554 0.4627 -0.2859 0.8412
-1.6459 -8.1490 7.5180 0.2018 -0.1517 -0.9689
-8.9183 4.0692 2.0182 0.3777 -0.9132 0.1662
8.5243 0.4727 -4.9037 -0.3636 0.8752 0.3230
2.7243 -1.9033 -7.6060 -0.9928 0.1296 -0.0097
-2.4002 -2.4730 9.6088 0.8862 -0.1149 -0.4510
-2.7267 1.7384 7.7139 0.9923 -0.1301 -0.0085
-1.3527 8.8648 -1.8073 0.4668 -0.0638 0.8824
0.6957 8.2007 -8.0543 -0.2807 0.0340 0.9599
2.4023 2.4583 -9.6054 -0.8870 0.1150 0.4495
0.5363 -8.2408 0.6639 -0.5688 -0.0428 -0.8217
0.8284 -1.1611 -7.8139 -0.9974 -0.0790 0.0231
-0.5446 8.1874 -0.5364 0.5794 0.0437 0.8142
-0.7224 -2.5846 9.5444 0.9046 0.0725 -0.4217
