#------------------------------------------------------------------------------
#$Date: 2022-03-26 01:16:02 +0200 (Sat, 26 Mar 2022) $
#$Revision: 274010 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/67/1566711.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_1566711
loop_
_publ_author_name
'Li, Ruiping'
'Barel, Nitsan'
'Subramaniyan, Vasudevan'
'Cohen, Orit'
'Tibika, Françoise'
'Tulchinsky, Yuri'
_publ_section_title
;
 Sulfonium cations as versatile strongly π-acidic ligands
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D2SC00588C
_journal_year                    2022
_chemical_formula_moiety         'C42 H32 Cl F P2 Rh S, F6 P, 0.5(C7 H8)'
_chemical_formula_sum            'C45.5 H36 Cl F7 P3 Rh S'
_chemical_formula_weight         979.07
_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             2021-09-13
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_audit_update_record
;
2021-11-02 deposited with the CCDC.	2022-03-14 downloaded from the CCDC.
;
_cell_angle_alpha                102.063(2)
_cell_angle_beta                 92.077(2)
_cell_angle_gamma                103.656(2)
_cell_formula_units_Z            2
_cell_length_a                   9.1404(2)
_cell_length_b                   12.3384(3)
_cell_length_c                   19.4965(5)
_cell_measurement_reflns_used    19128
_cell_measurement_temperature    149.98(10)
_cell_measurement_theta_max      31.2760
_cell_measurement_theta_min      2.1440
_cell_volume                     2080.95(9)
_computing_cell_refinement       'CrysAlisPro 1.171.41.111a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.111a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.111a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (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      149.98(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      0.00  27.00   0.50   90.00    --    2.69  97.00  86.00   54
  2  ω    -26.00  18.00   0.50   90.00    --    2.69 -97.00 -22.00   88
  3  ω    -32.00   0.00   0.50   90.00    --   -3.94  97.00  86.00   64
  4  ω    -13.00  13.00   0.50   90.00    --   -3.94 -97.00 -22.00   52
  5  ω    -22.00  31.00   0.50   90.00    --    2.69 -99.00-150.00  106
  6  ω     -4.00  76.00   0.50   90.00    --    2.69  19.00  60.00  160
  7  ω    -23.00  18.00   0.50   90.00    --    2.69 -99.00 120.00   82
  8  ω    -18.00  32.00   0.50   90.00    --    2.69 -99.00  60.00  100
  9  ω    -22.00  34.00   0.50   90.00    --    2.69 -99.00 -90.00  112
 10  ω    -22.00  23.00   0.50   90.00    --   -3.94 -99.00-120.00   90
 11  ω    -23.00   9.00   0.50   90.00    --   -3.94 -99.00-180.00   64
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at offset/far, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0064923000
_diffrn_orient_matrix_UB_12      0.0252277000
_diffrn_orient_matrix_UB_13      -0.0296325000
_diffrn_orient_matrix_UB_21      -0.0607360000
_diffrn_orient_matrix_UB_22      -0.0448383000
_diffrn_orient_matrix_UB_23      -0.0186912000
_diffrn_orient_matrix_UB_31      -0.0519464000
_diffrn_orient_matrix_UB_32      0.0322162000
_diffrn_orient_matrix_UB_33      0.0129575000
_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  0.0347
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            31769
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.145
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.705
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.852
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.111a (Rigaku Oxford Diffraction, 2021)
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            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_description       needle
_exptl_crystal_F_000             990
_exptl_crystal_size_max          0.106
_exptl_crystal_size_mid          0.058
_exptl_crystal_size_min          0.047
_refine_diff_density_max         1.118
_refine_diff_density_min         -0.496
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     580
_refine_ls_number_reflns         7313
_refine_ls_number_restraints     154
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0308
_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)+(0.0384P)²+1.9623P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0739
_refine_ls_wR_factor_ref         0.0764
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6469
_reflns_number_total             7313
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc00588c2.cif
_cod_data_source_block           5b_PF6
_cod_original_cell_volume        2080.94(9)
_cod_original_formula_sum        'C45.50 H36 Cl F7 P3 Rh S'
_cod_database_code               1566711
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C66H52 B Cl F7 S P3 Rh'
_chemical_oxdiff_usercomment     'NB-219 TOL'
_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   0.929
_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. Restrained distances
 C45-C46 = C47-C48 = C48-C49
 1.38 with sigma of 0.02
 C43-C44
 1.51 with sigma of 0.02
 C44-C45 = C44-C49 = C46-C47
 1.39 with sigma of 0.02
 C46-C48 = C47-C49
 2.4 with sigma of 0.04
 C44-C48
 2.41 with sigma of 0.04
 C44-C46
 2.42 with sigma of 0.04
 C45-C47
 2.39 with sigma of 0.04
 C43-C45 = C43-C49
 2.52 with sigma of 0.04
 F1-C20 \\sim F1A-C20A
 with sigma of 0.02
 C19-C20 \\sim C19-C20A
 with sigma of 0.02
 C19-C23 \\sim C19-C23A
 with sigma of 0.04
 C19-C24 \\sim C19-C24A
 with sigma of 0.02
 C21-C23 \\sim C21A-C23A
 with sigma of 0.04
 C20-C21 \\sim C20A-C21A
 with sigma of 0.02
 F1-C21 \\sim F1A-C21A
 with sigma of 0.04
 C19-C21 \\sim C19-C21A
 with sigma of 0.04
 C22-C21 \\sim C22A-C21A
 with sigma of 0.02
 C20-C22 \\sim C20A-C22A
 with sigma of 0.04
 C22-C23 \\sim C22A-C23A
 with sigma of 0.02
 C22-C24 \\sim C22A-C24A
 with sigma of 0.04
 C23-C24 \\sim C23A-C24A
 with sigma of 0.02
 F1-C19 \\sim F1A-C19
 with sigma of 0.04
 P3-F2A \\sim P3-F2
 with sigma of 0.02
 P3-F5A \\sim P3-F5
 with sigma of 0.02
 P3-F3A \\sim P3-F3
 with sigma of 0.02
 P3-F4A \\sim P3-F4
 with sigma of 0.02
 C44-C45 \\sim C45-C46 \\sim C46-C47 \\sim C47-C48 \\sim C48-C49 \\sim C49-C44
 with sigma of 0.02
 C44-C48 \\sim C44-C46 \\sim C49-C47 \\sim C45-C49 \\sim C46-C48 \\sim C45-C47
 with sigma of 0.04
 C43-C49 \\sim C43-C45
 with sigma of 0.04
3. Restrained planarity
 C43, C44, C45, C46, C47, C48, C49
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C43 \\sim C44 \\sim C45 \\sim C46 \\sim C47 \\sim C48 \\sim C49: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(C24A) = Uanis(C20) = Uanis(C21) = Uanis(C23A) = Uanis(C22) = Uanis(C22A)
= Uanis(C21A) = Uanis(C23) = Uanis(C24) = Uanis(C20A)
Uanis(F1A) = Uanis(F1)
5. Rigid body (RIGU) restrains
 C43, C44, C45, C46, C47, C48, C49
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(F1A)=Sof(C22A)=Sof(H22A)=Sof(C21A)=Sof(H21A)=Sof(C20A)=Sof(C24A)=
 Sof(H24A)=Sof(C23A)=Sof(H23A)=1-FVAR(1)
 Sof(F1)=Sof(C20)=Sof(C22)=Sof(H22)=Sof(C21)=Sof(H21)=Sof(C23)=Sof(H23)=
 Sof(C24)=Sof(H24)=FVAR(1)
 Sof(F4)=Sof(F3)=Sof(F5)=Sof(F2)=1-FVAR(2)
 Sof(F3A)=Sof(F4A)=Sof(F2A)=Sof(F5A)=FVAR(2)
 Fixed Sof: C43(0.5) H43A(0.5) H43B(0.5) H43C(0.5) C44(0.5) C45(0.5) H45(0.5)
 C46(0.5) H46(0.5) C47(0.5) H47(0.5) C48(0.5) H48(0.5) C49(0.5) H49(0.5)
7.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C27(H27), C2(H2), C17(H17), C22(H22), C36(H36), C42(H42), C14(H14),
 C35(H35), C26(H26), C21(H21), C12(H12), C28(H28), C11(H11), C6(H6), C23(H23),
 C24(H24), C16(H16), C32(H32), C29(H29), C4(H4), C9(H9), C3(H3), C34(H34),
 C33(H33), C10(H10), C5(H5), C15(H15), C41(H41), C38(H38), C40(H40), C39(H39),
 C22A(H22A), C21A(H21A), C24A(H24A), C23A(H23A), C45(H45), C46(H46), C47(H47),
 C48(H48), C49(H49)
7.b Fitted hexagon refined as free rotating group:
 C22A(C21A,C20A,C19,C24A,C23A)
7.c Idealised Me refined as rotating group:
 C43(H43A,H43B,H43C)
;
_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 1.307
_oxdiff_exptl_absorpt_empirical_full_min 0.753
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
Rh1 Rh 0.36885(2) 0.25405(2) 0.17756(2) 0.02026(7) Uani 1 1 d . . . . .
S1 S 0.39620(7) 0.26975(5) 0.28750(3) 0.02226(13) Uani 1 1 d . . . . .
P1 P 0.38526(7) 0.06880(6) 0.17237(3) 0.02099(14) Uani 1 1 d . . . . .
P2 P 0.30989(7) 0.42713(6) 0.20140(3) 0.02367(14) Uani 1 1 d . . . . .
Cl1 Cl 0.33472(8) 0.23352(6) 0.05637(3) 0.03554(16) Uani 1 1 d . . . . .
P3 P 0.86382(10) 0.71941(8) 0.42408(4) 0.0456(2) Uani 1 1 d D . . . .
F1 F 0.6643(2) 0.43291(16) 0.27098(10) 0.0368(5) Uani 0.863(3) 1 d D . P A 1
F7 F 0.8225(3) 0.8033(2) 0.37983(12) 0.0757(7) Uani 1 1 d . . . . .
C1 C 0.2785(3) -0.0509(2) 0.10489(13) 0.0243(5) Uani 1 1 d . . . . .
F6 F 0.9073(3) 0.6335(3) 0.46661(14) 0.0905(9) Uani 1 1 d . . . . .
C31 C 0.4449(3) 0.5461(2) 0.17986(13) 0.0254(5) Uani 1 1 d . . . . .
C7 C 0.5713(3) 0.0431(2) 0.18238(13) 0.0243(5) Uani 1 1 d . . . . .
C18 C 0.2887(3) 0.1373(2) 0.30478(13) 0.0249(5) Uani 1 1 d . . . . .
F3A F 0.737(2) 0.6243(17) 0.3766(11) 0.098(5) Uani 0.46(2) 1 d D . P B 1
C8 C 0.6623(3) 0.0548(3) 0.12741(15) 0.0342(6) Uani 1 1 d . . . . .
H8 H 0.623504 0.069205 0.085241 0.041 Uiso 1 1 calc R U . . .
C27 C 0.3011(3) 0.5104(3) 0.44385(14) 0.0347(6) Uani 1 1 d . . . . .
H27 H 0.302658 0.528302 0.493731 0.042 Uiso 1 1 calc R U . . .
C30 C 0.3019(3) 0.4628(2) 0.29730(13) 0.0268(6) Uani 1 1 d . . . . .
C37 C 0.1248(3) 0.4384(2) 0.16996(13) 0.0284(6) Uani 1 1 d . . . . .
C2 C 0.1397(3) -0.0428(2) 0.07725(14) 0.0293(6) Uani 1 1 d . . . . .
H2 H 0.111787 0.027899 0.088372 0.035 Uiso 1 1 calc R U . . .
C13 C 0.2929(3) 0.0432(2) 0.25198(13) 0.0248(5) Uani 1 1 d . . . . .
F4A F 0.7339(10) 0.7480(14) 0.4742(6) 0.059(3) Uani 0.46(2) 1 d D . P B 1
C17 C 0.2047(3) 0.1288(2) 0.36217(14) 0.0298(6) Uani 1 1 d . . . . .
H17 H 0.203449 0.194655 0.397366 0.036 Uiso 1 1 calc R U . . .
C20 C 0.6971(4) 0.3698(3) 0.31626(17) 0.0339(4) Uani 0.863(3) 1 d D . P A 1
C22 C 0.8684(4) 0.3251(3) 0.39306(17) 0.0339(4) Uani 0.863(3) 1 d D . P A 1
H22 H 0.968445 0.336045 0.413235 0.041 Uiso 0.863(3) 1 calc R U P A 1
C25 C 0.3402(3) 0.3907(2) 0.33737(13) 0.0255(5) Uani 1 1 d . . . . .
C36 C 0.4483(3) 0.5491(2) 0.10859(14) 0.0312(6) Uani 1 1 d . . . . .
H36 H 0.378029 0.493096 0.074359 0.037 Uiso 1 1 calc R U . . .
C42 C 0.0010(3) 0.3482(3) 0.16928(15) 0.0357(6) Uani 1 1 d . . . . .
H42 H 0.015169 0.280001 0.180682 0.043 Uiso 1 1 calc R U . . .
C14 C 0.2118(3) -0.0641(2) 0.25908(14) 0.0303(6) Uani 1 1 d . . . . .
H14 H 0.214987 -0.130466 0.224751 0.036 Uiso 1 1 calc R U . . .
C35 C 0.5540(4) 0.6335(3) 0.08806(16) 0.0376(7) Uani 1 1 d . . . . .
H35 H 0.555276 0.636158 0.039729 0.045 Uiso 1 1 calc R U . . .
C26 C 0.3445(3) 0.4140(2) 0.41030(14) 0.0300(6) Uani 1 1 d . . . . .
H26 H 0.376190 0.365292 0.436383 0.036 Uiso 1 1 calc R U . . .
F2A F 0.9971(15) 0.7016(18) 0.3796(8) 0.075(4) Uani 0.46(2) 1 d D . P B 1
C21 C 0.8418(4) 0.3897(3) 0.34540(18) 0.0339(4) Uani 0.863(3) 1 d D . P A 1
H21 H 0.921553 0.445686 0.333588 0.041 Uiso 0.863(3) 1 calc R U P A 1
C12 C 0.6281(3) 0.0210(2) 0.24351(14) 0.0297(6) Uani 1 1 d . . . . .
H12 H 0.565254 0.010763 0.280580 0.036 Uiso 1 1 calc R U . . .
C28 C 0.2555(3) 0.5808(3) 0.40543(15) 0.0371(7) Uani 1 1 d . . . . .
H28 H 0.223302 0.645430 0.429036 0.045 Uiso 1 1 calc R U . . .
C11 C 0.7772(3) 0.0139(3) 0.25048(16) 0.0373(7) Uani 1 1 d . . . . .
H11 H 0.817049 0.000634 0.292769 0.045 Uiso 1 1 calc R U . . .
C6 C 0.3202(3) -0.1537(3) 0.08573(15) 0.0377(7) Uani 1 1 d . . . . .
H6 H 0.415214 -0.160106 0.103447 0.045 Uiso 1 1 calc R U . . .
C23 C 0.7520(4) 0.2456(3) 0.41147(19) 0.0339(4) Uani 0.863(3) 1 d D . P A 1
H23 H 0.771661 0.204142 0.445249 0.041 Uiso 0.863(3) 1 calc R U P A 1
C24 C 0.6058(4) 0.2261(3) 0.38041(17) 0.0339(4) Uani 0.863(3) 1 d D . P A 1
H24 H 0.524943 0.170955 0.392242 0.041 Uiso 0.863(3) 1 calc R U P A 1
C16 C 0.1227(3) 0.0209(3) 0.36627(15) 0.0359(7) Uani 1 1 d . . . . .
H16 H 0.062873 0.012726 0.404576 0.043 Uiso 1 1 calc R U . . .
C32 C 0.5505(3) 0.6264(2) 0.22902(15) 0.0342(6) Uani 1 1 d . . . . .
H32 H 0.550080 0.624146 0.277422 0.041 Uiso 1 1 calc R U . . .
C29 C 0.2564(3) 0.5579(2) 0.33286(15) 0.0338(6) Uani 1 1 d . . . . .
H29 H 0.225654 0.607411 0.307119 0.041 Uiso 1 1 calc R U . . .
C4 C 0.0841(4) -0.2390(3) 0.01565(15) 0.0408(7) Uani 1 1 d . . . . .
H4 H 0.016930 -0.303825 -0.014148 0.049 Uiso 1 1 calc R U . . .
C9 C 0.8098(3) 0.0454(3) 0.13457(17) 0.0416(7) Uani 1 1 d . . . . .
H9 H 0.871821 0.052170 0.096861 0.050 Uiso 1 1 calc R U . . .
C3 C 0.0427(3) -0.1372(3) 0.03372(15) 0.0359(7) Uani 1 1 d . . . . .
H3 H -0.053062 -0.131810 0.016167 0.043 Uiso 1 1 calc R U . . .
C34 C 0.6577(4) 0.7141(3) 0.13743(18) 0.0423(7) Uani 1 1 d . . . . .
H34 H 0.729810 0.772341 0.123101 0.051 Uiso 1 1 calc R U . . .
C33 C 0.6569(4) 0.7101(3) 0.20765(17) 0.0417(7) Uani 1 1 d . . . . .
H33 H 0.729478 0.764944 0.241456 0.050 Uiso 1 1 calc R U . . .
C10 C 0.8671(3) 0.0262(3) 0.19603(17) 0.0405(7) Uani 1 1 d . . . . .
H10 H 0.969046 0.021376 0.200866 0.049 Uiso 1 1 calc R U . . .
C5 C 0.2230(4) -0.2467(3) 0.04083(17) 0.0463(8) Uani 1 1 d . . . . .
H5 H 0.252411 -0.316421 0.027267 0.056 Uiso 1 1 calc R U . . .
C15 C 0.1264(3) -0.0750(3) 0.31578(15) 0.0363(6) Uani 1 1 d . . . . .
H15 H 0.070475 -0.148465 0.319854 0.044 Uiso 1 1 calc R U . . .
C41 C -0.1440(3) 0.3571(3) 0.15197(17) 0.0449(8) Uani 1 1 d . . . . .
H41 H -0.228601 0.295199 0.151895 0.054 Uiso 1 1 calc R U . . .
C38 C 0.1022(3) 0.5369(3) 0.15251(17) 0.0428(7) Uani 1 1 d . . . . .
H38 H 0.186007 0.599430 0.152648 0.051 Uiso 1 1 calc R U . . .
C40 C -0.1651(4) 0.4551(3) 0.13501(17) 0.0461(8) Uani 1 1 d . . . . .
H40 H -0.264219 0.461225 0.123433 0.055 Uiso 1 1 calc R U . . .
C39 C -0.0435(4) 0.5439(3) 0.13479(19) 0.0521(9) Uani 1 1 d . . . . .
H39 H -0.058540 0.611237 0.122393 0.063 Uiso 1 1 calc R U . . .
F5A F 0.9721(11) 0.8278(9) 0.4760(6) 0.124(5) Uani 0.46(2) 1 d D . P B 1
F1A F 0.5117(12) 0.2051(10) 0.4239(6) 0.0368(5) Uani 0.137(3) 1 d D . P A 2
C22A C 0.8875(5) 0.3367(15) 0.3734(8) 0.0339(4) Uani 0.137(3) 1 d DG . P A 2
H22A H 0.992416 0.353134 0.387560 0.041 Uiso 0.137(3) 1 calc R U P A 2
C21A C 0.7831(11) 0.2700(17) 0.4074(8) 0.0339(4) Uani 0.137(3) 1 d DG . P A 2
H21A H 0.816731 0.240739 0.444854 0.041 Uiso 0.137(3) 1 calc R U P A 2
C20A C 0.6296(9) 0.2460(12) 0.3867(6) 0.0339(4) Uani 0.137(3) 1 d DG . P A 2
C19 C 0.5805(3) 0.2887(2) 0.33198(12) 0.0243(5) Uani 1 1 d DG . . . .
C24A C 0.6849(7) 0.3555(11) 0.2979(6) 0.0339(4) Uani 0.137(3) 1 d DG . P A 2
H24A H 0.651277 0.384740 0.260527 0.041 Uiso 0.137(3) 1 calc R U P A 2
C23A C 0.8384(6) 0.3795(14) 0.3187(9) 0.0339(4) Uani 0.137(3) 1 d DG . P A 2
H23A H 0.909687 0.425136 0.295395 0.041 Uiso 0.137(3) 1 calc R U P A 2
F4 F 0.774(2) 0.7609(13) 0.4860(7) 0.108(4) Uani 0.54(2) 1 d D . P B 2
F3 F 0.7211(13) 0.6193(13) 0.3925(7) 0.063(3) Uani 0.54(2) 1 d D . P B 2
F5 F 1.0193(14) 0.8088(10) 0.4537(7) 0.108(5) Uani 0.54(2) 1 d D . P B 2
F2 F 0.9478(15) 0.6672(13) 0.3567(7) 0.075(3) Uani 0.54(2) 1 d D . P B 2
C43 C 0.4981(9) -0.1523(7) 0.3867(4) 0.0547(18) Uani 0.5 1 d D U P C -1
H43A H 0.502843 -0.224962 0.398310 0.082 Uiso 0.5 1 calc R U P C -1
H43B H 0.587847 -0.123867 0.363329 0.082 Uiso 0.5 1 calc R U P C -1
H43C H 0.407131 -0.164146 0.355042 0.082 Uiso 0.5 1 calc R U P C -1
C44 C 0.4928(10) -0.0665(8) 0.4528(4) 0.0438(18) Uani 0.5 1 d D U P C -1
C45 C 0.6228(12) 0.0033(9) 0.4905(5) 0.057(3) Uani 0.5 1 d D U P C -1
H45 H 0.718992 -0.002362 0.475474 0.068 Uiso 0.5 1 calc R U P C -1
C46 C 0.6117(15) 0.0817(10) 0.5506(6) 0.070(3) Uani 0.5 1 d D U P C -1
H46 H 0.701526 0.131583 0.575933 0.084 Uiso 0.5 1 calc R U P C -1
C47 C 0.4775(15) 0.0896(10) 0.5743(6) 0.070(3) Uani 0.5 1 d D U P C -1
H47 H 0.472843 0.140471 0.617599 0.084 Uiso 0.5 1 calc R U P C -1
C48 C 0.3470(14) 0.0230(11) 0.5351(6) 0.065(3) Uani 0.5 1 d D U P C -1
H48 H 0.251461 0.032476 0.548962 0.078 Uiso 0.5 1 calc R U P C -1
C49 C 0.3552(11) -0.0573(9) 0.4757(5) 0.046(2) Uani 0.5 1 d D U P C -1
H49 H 0.265013 -0.106767 0.450374 0.055 Uiso 0.5 1 calc R U P C -1
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 '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
11 -10 -7 0.0262
-12 8 8 0.0268
0 16 0 0.0353
0 -16 0 0.0353
-10 12 -12 0.0225
11 -12 9 0.0228
-1 3 -27 0.0345
-1 0 27 0.0243
-4 -4 -22 0.0308
4 4 22 0.0308
-3 15 -17 0.0268
4 -2 -25 0.0280
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
S1 Rh1 P1 83.83(2) . . ?
S1 Rh1 P2 87.19(2) . . ?
S1 Rh1 Cl1 178.84(3) . . ?
P1 Rh1 Cl1 95.46(2) . . ?
P2 Rh1 P1 166.04(2) . . ?
P2 Rh1 Cl1 93.33(2) . . ?
C18 S1 Rh1 106.70(8) . . ?
C18 S1 C19 103.35(11) . . ?
C25 S1 Rh1 113.36(9) . . ?
C25 S1 C18 111.60(12) . . ?
C25 S1 C19 100.59(12) . . ?
C19 S1 Rh1 120.82(8) . . ?
C1 P1 Rh1 122.29(8) . . ?
C1 P1 C7 105.31(11) . . ?
C1 P1 C13 102.31(12) . . ?
C7 P1 Rh1 118.26(9) . . ?
C7 P1 C13 106.38(11) . . ?
C13 P1 Rh1 99.73(8) . . ?
C31 P2 Rh1 116.59(8) . . ?
C31 P2 C30 106.57(12) . . ?
C31 P2 C37 105.38(12) . . ?
C30 P2 Rh1 105.24(9) . . ?
C37 P2 Rh1 119.82(9) . . ?
C37 P2 C30 101.49(11) . . ?
F7 P3 F6 178.35(16) . . ?
F7 P3 F4A 87.3(5) . . ?
F7 P3 F5A 88.1(5) . . ?
F7 P3 F5 90.3(3) . . ?
F7 P3 F2 87.6(5) . . ?
F6 P3 F4A 94.2(5) . . ?
F6 P3 F5A 92.6(5) . . ?
F6 P3 F2 90.7(5) . . ?
F3A P3 F7 86.7(9) . . ?
F3A P3 F6 92.8(9) . . ?
F3A P3 F4A 87.0(9) . . ?
F3A P3 F2A 97.8(9) . . ?
F3A P3 F5A 170.4(10) . . ?
F2A P3 F7 91.9(6) . . ?
F2A P3 F6 86.6(6) . . ?
F2A P3 F4A 175.2(9) . . ?
F2A P3 F5A 90.6(7) . . ?
F5A P3 F4A 84.7(5) . . ?
F4 P3 F7 93.1(6) . . ?
F4 P3 F6 88.5(6) . . ?
F4 P3 F3 89.3(8) . . ?
F4 P3 F5 95.8(6) . . ?
F4 P3 F2 175.6(6) . . ?
F3 P3 F7 94.3(7) . . ?
F3 P3 F6 85.5(7) . . ?
F3 P3 F5 172.9(10) . . ?
F3 P3 F2 86.4(7) . . ?
F5 P3 F6 89.7(3) . . ?
F5 P3 F2 88.4(6) . . ?
C2 C1 P1 117.40(19) . . ?
C6 C1 P1 123.1(2) . . ?
C6 C1 C2 119.1(2) . . ?
C36 C31 P2 116.8(2) . . ?
C32 C31 P2 123.4(2) . . ?
C32 C31 C36 119.5(2) . . ?
C8 C7 P1 117.05(19) . . ?
C12 C7 P1 122.86(19) . . ?
C12 C7 C8 119.9(2) . . ?
C13 C18 S1 112.33(18) . . ?
C17 C18 S1 124.6(2) . . ?
C17 C18 C13 123.0(2) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 C7 119.5(3) . . ?
C9 C8 H8 120.2 . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C28 C27 C26 120.6(3) . . ?
C25 C30 P2 119.10(19) . . ?
C29 C30 P2 123.5(2) . . ?
C29 C30 C25 117.3(2) . . ?
C42 C37 P2 118.1(2) . . ?
C42 C37 C38 119.1(3) . . ?
C38 C37 P2 122.5(2) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.2(3) . . ?
C3 C2 H2 119.9 . . ?
C18 C13 P1 118.32(19) . . ?
C18 C13 C14 117.5(2) . . ?
C14 C13 P1 123.7(2) . . ?
C18 C17 H17 121.2 . . ?
C16 C17 C18 117.6(3) . . ?
C16 C17 H17 121.2 . . ?
F1 C20 C21 120.1(3) . . ?
F1 C20 C19 117.8(3) . . ?
C21 C20 C19 122.1(3) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 H22 119.4 . . ?
C23 C22 C21 121.2(3) . . ?
C30 C25 S1 114.53(19) . . ?
C26 C25 S1 122.4(2) . . ?
C26 C25 C30 122.9(2) . . ?
C31 C36 H36 120.0 . . ?
C35 C36 C31 119.9(3) . . ?
C35 C36 H36 120.0 . . ?
C37 C42 H42 119.9 . . ?
C37 C42 C41 120.3(3) . . ?
C41 C42 H42 119.9 . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.7(3) . . ?
C15 C14 H14 119.7 . . ?
C36 C35 H35 119.9 . . ?
C34 C35 C36 120.3(3) . . ?
C34 C35 H35 119.9 . . ?
C27 C26 C25 117.9(3) . . ?
C27 C26 H26 121.1 . . ?
C25 C26 H26 121.1 . . ?
C20 C21 C22 117.7(3) . . ?
C20 C21 H21 121.1 . . ?
C22 C21 H21 121.1 . . ?
C7 C12 H12 120.1 . . ?
C7 C12 C11 119.9(3) . . ?
C11 C12 H12 120.1 . . ?
C27 C28 H28 119.7 . . ?
C27 C28 C29 120.6(3) . . ?
C29 C28 H28 119.7 . . ?
C12 C11 H11 120.0 . . ?
C10 C11 C12 120.0(3) . . ?
C10 C11 H11 120.0 . . ?
C1 C6 H6 120.0 . . ?
C5 C6 C1 119.9(3) . . ?
C5 C6 H6 120.0 . . ?
C22 C23 H23 120.1 . . ?
C22 C23 C24 119.9(3) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 H24 120.7 . . ?
C19 C24 C23 118.7(3) . . ?
C19 C24 H24 120.7 . . ?
C17 C16 H16 119.4 . . ?
C15 C16 C17 121.3(3) . . ?
C15 C16 H16 119.4 . . ?
C31 C32 H32 120.0 . . ?
C31 C32 C33 120.0(3) . . ?
C33 C32 H32 120.0 . . ?
C30 C29 H29 119.8 . . ?
C28 C29 C30 120.5(3) . . ?
C28 C29 H29 119.8 . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C5 C4 C3 119.9(3) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.4(3) . . ?
C10 C9 H9 119.8 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.3(3) . . ?
C4 C3 H3 119.9 . . ?
C35 C34 H34 120.0 . . ?
C35 C34 C33 120.0(3) . . ?
C33 C34 H34 120.0 . . ?
C32 C33 H33 119.9 . . ?
C34 C33 C32 120.3(3) . . ?
C34 C33 H33 119.9 . . ?
C11 C10 C9 120.2(3) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C6 C5 H5 119.7 . . ?
C4 C5 C6 120.6(3) . . ?
C4 C5 H5 119.7 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 119.9(3) . . ?
C16 C15 H15 120.0 . . ?
C42 C41 H41 119.9 . . ?
C40 C41 C42 120.1(3) . . ?
C40 C41 H41 119.9 . . ?
C37 C38 H38 120.1 . . ?
C37 C38 C39 119.8(3) . . ?
C39 C38 H38 120.1 . . ?
C41 C40 H40 120.0 . . ?
C39 C40 C41 120.0(3) . . ?
C39 C40 H40 120.0 . . ?
C38 C39 H39 119.7 . . ?
C40 C39 C38 120.7(3) . . ?
C40 C39 H39 119.7 . . ?
C21A C22A H22A 120.0 . . ?
C21A C22A C23A 120.0 . . ?
C23A C22A H22A 120.0 . . ?
C22A C21A H21A 120.0 . . ?
C20A C21A C22A 120.0 . . ?
C20A C21A H21A 120.0 . . ?
F1A C20A C21A 127.0(7) . . ?
F1A C20A C19 111.4(6) . . ?
C21A C20A C19 120.0 . . ?
C20 C19 S1 117.0(2) . . ?
C20 C19 C24 120.3(3) . . ?
C24 C19 S1 122.7(2) . . ?
C20A C19 S1 132.8(4) . . ?
C24A C19 S1 107.1(4) . . ?
C24A C19 C20A 120.0 . . ?
C19 C24A H24A 120.0 . . ?
C19 C24A C23A 120.0 . . ?
C23A C24A H24A 120.0 . . ?
C22A C23A H23A 120.0 . . ?
C24A C23A C22A 120.0 . . ?
C24A C23A H23A 120.0 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
C44 C43 H43C 109.5 . . ?
C45 C44 C43 121.2(8) . . ?
C49 C44 C43 119.2(7) . . ?
C49 C44 C45 119.6(7) . . ?
C44 C45 H45 120.5 . . ?
C44 C45 C46 118.9(8) . . ?
C46 C45 H45 120.5 . . ?
C45 C46 H46 119.0 . . ?
C47 C46 C45 121.9(9) . . ?
C47 C46 H46 119.0 . . ?
C46 C47 H47 120.4 . . ?
C46 C47 C48 119.1(9) . . ?
C48 C47 H47 120.4 . . ?
C47 C48 H48 120.1 . . ?
C49 C48 C47 119.9(8) . . ?
C49 C48 H48 120.1 . . ?
C44 C49 C48 120.4(8) . . ?
C44 C49 H49 119.8 . . ?
C48 C49 H49 119.8 . . ?
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
Rh1 S1 2.1117(6) . ?
Rh1 P1 2.3072(7) . ?
Rh1 P2 2.2833(7) . ?
Rh1 Cl1 2.3245(6) . ?
S1 C18 1.801(3) . ?
S1 C25 1.796(3) . ?
S1 C19 1.808(2) . ?
P1 C1 1.811(3) . ?
P1 C7 1.813(2) . ?
P1 C13 1.843(2) . ?
P2 C31 1.815(3) . ?
P2 C30 1.837(3) . ?
P2 C37 1.825(3) . ?
P3 F7 1.578(2) . ?
P3 F6 1.584(2) . ?
P3 F3A 1.549(11) . ?
P3 F4A 1.621(8) . ?
P3 F2A 1.551(10) . ?
P3 F5A 1.590(9) . ?
P3 F4 1.552(9) . ?
P3 F3 1.572(8) . ?
P3 F5 1.582(6) . ?
P3 F2 1.639(9) . ?
F1 C20 1.361(4) . ?
C1 C2 1.394(3) . ?
C1 C6 1.391(4) . ?
C31 C36 1.399(4) . ?
C31 C32 1.384(4) . ?
C7 C8 1.391(4) . ?
C7 C12 1.387(4) . ?
C18 C13 1.391(4) . ?
C18 C17 1.388(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.385(4) . ?
C27 H27 0.9500 . ?
C27 C26 1.384(4) . ?
C27 C28 1.381(4) . ?
C30 C25 1.394(4) . ?
C30 C29 1.394(4) . ?
C37 C42 1.384(4) . ?
C37 C38 1.386(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.381(4) . ?
C13 C14 1.394(4) . ?
C17 H17 0.9500 . ?
C17 C16 1.385(4) . ?
C20 C21 1.366(4) . ?
C20 C19 1.371(4) . ?
C22 H22 0.9500 . ?
C22 C21 1.394(5) . ?
C22 C23 1.381(5) . ?
C25 C26 1.388(4) . ?
C36 H36 0.9500 . ?
C36 C35 1.380(4) . ?
C42 H42 0.9500 . ?
C42 C41 1.391(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.387(4) . ?
C35 H35 0.9500 . ?
C35 C34 1.379(5) . ?
C26 H26 0.9500 . ?
C21 H21 0.9500 . ?
C12 H12 0.9500 . ?
C12 C11 1.389(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.384(4) . ?
C11 H11 0.9500 . ?
C11 C10 1.377(4) . ?
C6 H6 0.9500 . ?
C6 C5 1.383(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.393(4) . ?
C24 H24 0.9500 . ?
C24 C19 1.384(4) . ?
C16 H16 0.9500 . ?
C16 C15 1.380(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.386(4) . ?
C29 H29 0.9500 . ?
C4 H4 0.9500 . ?
C4 C3 1.377(4) . ?
C4 C5 1.376(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.378(4) . ?
C3 H3 0.9500 . ?
C34 H34 0.9500 . ?
C34 C33 1.380(5) . ?
C33 H33 0.9500 . ?
C10 H10 0.9500 . ?
C5 H5 0.9500 . ?
C15 H15 0.9500 . ?
C41 H41 0.9500 . ?
C41 C40 1.372(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.390(4) . ?
C40 H40 0.9500 . ?
C40 C39 1.365(5) . ?
C39 H39 0.9500 . ?
F1A C20A 1.376(11) . ?
C22A H22A 0.9500 . ?
C22A C21A 1.3900 . ?
C22A C23A 1.3900 . ?
C21A H21A 0.9500 . ?
C21A C20A 1.3900 . ?
C20A C19 1.3900 . ?
C19 C24A 1.3900 . ?
C24A H24A 0.9500 . ?
C24A C23A 1.3900 . ?
C23A H23A 0.9500 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C43 C44 1.498(10) . ?
C44 C45 1.373(9) . ?
C44 C49 1.371(8) . ?
C45 H45 0.9500 . ?
C45 C46 1.377(9) . ?
C46 H46 0.9500 . ?
C46 C47 1.345(9) . ?
C47 H47 0.9500 . ?
C47 C48 1.375(9) . ?
C48 H48 0.9500 . ?
C48 C49 1.374(9) . ?
C49 H49 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
Rh1 S1 C18 C13 35.93(19) . . . . ?
Rh1 S1 C18 C17 -141.2(2) . . . . ?
Rh1 S1 C25 C30 -6.3(2) . . . . ?
Rh1 S1 C25 C26 177.77(19) . . . . ?
Rh1 S1 C19 C20 47.6(3) . . . . ?
Rh1 S1 C19 C24 -133.0(2) . . . . ?
Rh1 S1 C19 C20A -140.9(9) . . . . ?
Rh1 S1 C19 C24A 35.2(7) . . . . ?
Rh1 P1 C1 C2 -29.5(2) . . . . ?
Rh1 P1 C1 C6 158.0(2) . . . . ?
Rh1 P1 C7 C8 -70.4(2) . . . . ?
Rh1 P1 C7 C12 104.9(2) . . . . ?
Rh1 P1 C13 C18 -22.4(2) . . . . ?
Rh1 P1 C13 C14 149.9(2) . . . . ?
Rh1 P2 C31 C36 75.2(2) . . . . ?
Rh1 P2 C31 C32 -99.3(2) . . . . ?
Rh1 P2 C30 C25 4.3(2) . . . . ?
Rh1 P2 C30 C29 -174.3(2) . . . . ?
Rh1 P2 C37 C42 36.1(2) . . . . ?
Rh1 P2 C37 C38 -149.3(2) . . . . ?
S1 C18 C13 P1 -6.3(3) . . . . ?
S1 C18 C13 C14 -179.06(19) . . . . ?
S1 C18 C17 C16 177.2(2) . . . . ?
S1 C25 C26 C27 179.0(2) . . . . ?
S1 C19 C24A C23A -176.7(4) . . . . ?
P1 C1 C2 C3 -170.2(2) . . . . ?
P1 C1 C6 C5 171.2(2) . . . . ?
P1 C7 C8 C9 174.8(2) . . . . ?
P1 C7 C12 C11 -173.3(2) . . . . ?
P1 C13 C14 C15 -170.3(2) . . . . ?
P2 C31 C36 C35 -176.4(2) . . . . ?
P2 C31 C32 C33 175.4(2) . . . . ?
P2 C30 C25 S1 0.8(3) . . . . ?
P2 C30 C25 C26 176.7(2) . . . . ?
P2 C30 C29 C28 -178.9(2) . . . . ?
P2 C37 C42 C41 174.1(2) . . . . ?
P2 C37 C38 C39 -174.4(3) . . . . ?
F1 C20 C21 C22 178.1(3) . . . . ?
F1 C20 C19 S1 2.8(4) . . . . ?
F1 C20 C19 C24 -176.7(3) . . . . ?
C1 P1 C7 C8 70.5(2) . . . . ?
C1 P1 C7 C12 -114.2(2) . . . . ?
C1 P1 C13 C18 -148.7(2) . . . . ?
C1 P1 C13 C14 23.6(2) . . . . ?
C1 C2 C3 C4 -1.9(4) . . . . ?
C1 C6 C5 C4 -1.0(5) . . . . ?
C31 P2 C30 C25 -120.1(2) . . . . ?
C31 P2 C30 C29 61.3(3) . . . . ?
C31 P2 C37 C42 170.0(2) . . . . ?
C31 P2 C37 C38 -15.5(3) . . . . ?
C31 C36 C35 C34 0.9(4) . . . . ?
C31 C32 C33 C34 0.2(4) . . . . ?
C7 P1 C1 C2 -168.4(2) . . . . ?
C7 P1 C1 C6 19.1(3) . . . . ?
C7 P1 C13 C18 101.0(2) . . . . ?
C7 P1 C13 C14 -86.7(2) . . . . ?
C7 C8 C9 C10 -0.9(5) . . . . ?
C7 C12 C11 C10 -1.5(4) . . . . ?
C18 S1 C25 C30 -126.8(2) . . . . ?
C18 S1 C25 C26 57.3(3) . . . . ?
C18 S1 C19 C20 166.6(2) . . . . ?
C18 S1 C19 C24 -13.9(3) . . . . ?
C18 S1 C19 C20A -21.9(9) . . . . ?
C18 S1 C19 C24A 154.3(7) . . . . ?
C18 C13 C14 C15 2.1(4) . . . . ?
C18 C17 C16 C15 1.1(4) . . . . ?
C8 C7 C12 C11 1.8(4) . . . . ?
C8 C9 C10 C11 1.3(5) . . . . ?
C27 C28 C29 C30 0.6(5) . . . . ?
C30 P2 C31 C36 -167.72(19) . . . . ?
C30 P2 C31 C32 17.8(2) . . . . ?
C30 P2 C37 C42 -79.0(2) . . . . ?
C30 P2 C37 C38 95.5(3) . . . . ?
C30 C25 C26 C27 3.4(4) . . . . ?
C37 P2 C31 C36 -60.4(2) . . . . ?
C37 P2 C31 C32 125.2(2) . . . . ?
C37 P2 C30 C25 129.9(2) . . . . ?
C37 P2 C30 C29 -48.8(3) . . . . ?
C37 C42 C41 C40 0.4(5) . . . . ?
C37 C38 C39 C40 0.6(5) . . . . ?
C2 C1 C6 C5 -1.2(4) . . . . ?
C13 P1 C1 C2 80.5(2) . . . . ?
C13 P1 C1 C6 -92.0(2) . . . . ?
C13 P1 C7 C8 178.6(2) . . . . ?
C13 P1 C7 C12 -6.1(3) . . . . ?
C13 C18 C17 C16 0.3(4) . . . . ?
C13 C14 C15 C16 -0.8(4) . . . . ?
C17 C18 C13 P1 170.9(2) . . . . ?
C17 C18 C13 C14 -1.9(4) . . . . ?
C17 C16 C15 C14 -0.9(4) . . . . ?
C22 C23 C24 C19 -0.7(5) . . . . ?
C25 S1 C18 C13 160.26(18) . . . . ?
C25 S1 C18 C17 -16.9(3) . . . . ?
C25 S1 C19 C20 -78.0(2) . . . . ?
C25 S1 C19 C24 101.5(3) . . . . ?
C25 S1 C19 C20A 93.6(9) . . . . ?
C25 S1 C19 C24A -90.3(7) . . . . ?
C25 C30 C29 C28 2.4(4) . . . . ?
C36 C31 C32 C33 1.1(4) . . . . ?
C36 C35 C34 C33 0.4(4) . . . . ?
C42 C37 C38 C39 0.1(5) . . . . ?
C42 C41 C40 C39 0.3(5) . . . . ?
C35 C34 C33 C32 -1.0(4) . . . . ?
C26 C27 C28 C29 -1.8(5) . . . . ?
C21 C20 C19 S1 -178.4(3) . . . . ?
C21 C20 C19 C24 2.1(5) . . . . ?
C21 C22 C23 C24 2.2(5) . . . . ?
C12 C7 C8 C9 -0.6(4) . . . . ?
C12 C11 C10 C9 -0.1(5) . . . . ?
C28 C27 C26 C25 -0.2(4) . . . . ?
C6 C1 C2 C3 2.6(4) . . . . ?
C23 C22 C21 C20 -1.5(5) . . . . ?
C23 C24 C19 S1 179.2(2) . . . . ?
C23 C24 C19 C20 -1.3(5) . . . . ?
C32 C31 C36 C35 -1.7(4) . . . . ?
C29 C30 C25 S1 179.6(2) . . . . ?
C29 C30 C25 C26 -4.5(4) . . . . ?
C3 C4 C5 C6 1.7(5) . . . . ?
C5 C4 C3 C2 -0.2(5) . . . . ?
C41 C40 C39 C38 -0.8(5) . . . . ?
C38 C37 C42 C41 -0.6(4) . . . . ?
F1A C20A C19 S1 -18.0(17) . . . . ?
F1A C20A C19 C24A 166.2(14) . . . . ?
C22A C21A C20A F1A -163.9(16) . . . . ?
C22A C21A C20A C19 0.0 . . . . ?
C21A C22A C23A C24A 0.0 . . . . ?
C21A C20A C19 S1 175.7(6) . . . . ?
C21A C20A C19 C24A 0.0 . . . . ?
C20A C19 C24A C23A 0.0 . . . . ?
C19 S1 C18 C13 -92.46(19) . . . . ?
C19 S1 C18 C17 90.4(2) . . . . ?
C19 S1 C25 C30 124.1(2) . . . . ?
C19 S1 C25 C26 -51.8(2) . . . . ?
C19 C20 C21 C22 -0.7(5) . . . . ?
C19 C24A C23A C22A 0.0 . . . . ?
C23A C22A C21A C20A 0.0 . . . . ?
C43 C44 C45 C46 179.3(9) . . . . ?
C43 C44 C49 C48 -178.1(9) . . . . ?
C44 C45 C46 C47 1.9(18) . . . . ?
C45 C44 C49 C48 1.6(13) . . . . ?
C45 C46 C47 C48 -4.5(19) . . . . ?
C46 C47 C48 C49 5.6(18) . . . . ?
C47 C48 C49 C44 -4.2(17) . . . . ?
C49 C44 C45 C46 -0.4(13) . . . . ?
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
10.8883 -10.4085 -7.4956 0.0302 -0.0545 -0.9981
-11.6124 8.4924 7.9352 -0.0963 0.1762 0.9796
0.1672 16.3809 0.2586 0.4067 -0.7495 0.5224
-0.1672 -16.3809 -0.2586 -0.4067 0.7495 -0.5224
-10.1852 11.6962 -11.7686 0.5777 0.3141 0.7534
10.6141 -12.0371 8.8568 -0.4972 -0.2705 -0.8244
-1.1971 2.5208 -27.1250 0.8596 0.4667 -0.2081
-0.7472 -0.3822 26.9911 -0.8143 -0.4420 0.3762
-3.6783 -4.4449 -21.7360 0.5081 0.8290 -0.2338
3.6783 4.4449 21.7360 -0.5081 -0.8290 0.2338
-2.6133 15.4978 -17.2925 0.8864 -0.2130 0.4110
4.1890 -1.8595 -25.4361 0.7340 0.3044 -0.6071
