#------------------------------------------------------------------------------
#$Date: 2021-03-05 04:20:01 +0200 (Fri, 05 Mar 2021) $
#$Revision: 262695 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/03/7060359.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_7060359
loop_
_publ_author_name
'Varmužová, Věra'
'Horký, Filip'
'Štěpnička, Petr'
_publ_section_title
;
 Synthesis and coordination of a hybrid phosphinoferrocene sulfonamide
 ligand
;
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              3319
_journal_page_last               3327
_journal_paper_doi               10.1039/D1NJ00080B
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C46 H44 Cl2 Fe2 N2 O4 P2 Pd S2'
_chemical_formula_sum            'C46 H44 Cl2 Fe2 N2 O4 P2 Pd S2'
_chemical_formula_weight         1103.89
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2020-12-22 deposited with the CCDC.	2021-01-27 downloaded from the CCDC.
;
_cell_angle_alpha                101.103(2)
_cell_angle_beta                 93.464(2)
_cell_angle_gamma                105.757(2)
_cell_formula_units_Z            1
_cell_length_a                   8.8684(8)
_cell_length_b                   11.2935(10)
_cell_length_c                   12.1215(11)
_cell_measurement_reflns_used    9830
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      72.28
_cell_measurement_theta_min      3.74
_cell_volume                     1138.35(18)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'Bruker Instrument Service vV6.2.10'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'PLATON (Spek, 2017)'
_computing_publication_material  'PLATON (Spek, 2017)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_radiation_source         'I\mS micro-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_unetI/netI     0.0395
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            22389
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.275
_diffrn_reflns_theta_min         3.743
_exptl_absorpt_coefficient_mu    11.166
_exptl_absorpt_correction_T_max  0.35
_exptl_absorpt_correction_T_min  0.10
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_crystal_colour            orange-red
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_description       prism
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.557
_refine_diff_density_min         -0.902
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     278
_refine_ls_number_reflns         4447
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0384
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0663P)²+0.6685P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1008
_refine_ls_wR_factor_ref         0.1035
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4157
_reflns_number_total             4447
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj00080b2.cif
_cod_data_source_block           vv31
_cod_depositor_comments
'Adding full bibliography for 7060358--7060363.cif.'
_cod_database_code               7060359
_shelx_shelxl_version_number     2017/1
_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_min   0.098
_shelx_estimated_absorpt_t_max   0.348
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
Pd Pd 0.500000 0.500000 0.500000 0.02331(11) Uani 1 2 d S . P . .
Cl Cl 0.75131(9) 0.55002(7) 0.58995(8) 0.0456(2) Uani 1 1 d . . . . .
Fe Fe 0.74962(5) 0.25504(4) 0.28122(3) 0.02564(13) Uani 1 1 d . . . . .
P P 0.49154(8) 0.28860(6) 0.48081(5) 0.02356(16) Uani 1 1 d . . . . .
S S 1.14266(8) 0.34904(7) 0.05678(6) 0.03155(17) Uani 1 1 d . . . . .
O1 O 1.0328(3) 0.3042(2) -0.04433(18) 0.0391(5) Uani 1 1 d . . . . .
O2 O 1.2785(3) 0.3035(3) 0.0647(2) 0.0452(6) Uani 1 1 d . . . . .
N N 1.0463(3) 0.3130(3) 0.1618(2) 0.0349(6) Uani 1 1 d . . . . .
H1N H 1.103031 0.338845 0.220324 0.042 Uiso 1 1 d R U . . .
C1 C 0.8898(4) 0.3217(3) 0.1671(2) 0.0324(6) Uani 1 1 d . . . . .
C2 C 0.8400(4) 0.4209(3) 0.2311(3) 0.0364(7) Uani 1 1 d . . . . .
H2 H 0.906233 0.497458 0.277178 0.044 Uiso 1 1 calc R U . . .
C3 C 0.6718(4) 0.3836(4) 0.2129(3) 0.0402(7) Uani 1 1 d . . . . .
H3 H 0.605651 0.431152 0.245201 0.048 Uiso 1 1 calc R U . . .
C4 C 0.6200(4) 0.2629(4) 0.1380(3) 0.0428(8) Uani 1 1 d . . . . .
H4 H 0.513349 0.216189 0.111705 0.051 Uiso 1 1 calc R U . . .
C5 C 0.7544(4) 0.2241(4) 0.1094(2) 0.0387(7) Uani 1 1 d . . . . .
H5 H 0.754200 0.147329 0.060719 0.046 Uiso 1 1 calc R U . . .
C6 C 0.6492(3) 0.2316(3) 0.4267(2) 0.0256(5) Uani 1 1 d . . . . .
C7 C 0.6249(3) 0.1120(3) 0.3495(2) 0.0295(6) Uani 1 1 d . . . . .
H7 H 0.525437 0.053891 0.318153 0.035 Uiso 1 1 calc R U . . .
C8 C 0.7730(4) 0.0957(3) 0.3284(3) 0.0327(6) Uani 1 1 d . . . . .
H8 H 0.790307 0.024800 0.280187 0.039 Uiso 1 1 calc R U . . .
C9 C 0.8919(3) 0.2025(3) 0.3909(2) 0.0301(6) Uani 1 1 d . . . . .
H9 H 1.002373 0.214924 0.392563 0.036 Uiso 1 1 calc R U . . .
C10 C 0.8181(3) 0.2882(3) 0.4510(2) 0.0283(6) Uani 1 1 d . . . . .
H10 H 0.870323 0.368119 0.498595 0.034 Uiso 1 1 calc R U . . .
C11 C 0.4830(3) 0.2608(3) 0.6232(2) 0.0271(5) Uani 1 1 d . . . . .
C12 C 0.3615(4) 0.2898(3) 0.6815(2) 0.0335(6) Uani 1 1 d . . . . .
H12 H 0.288505 0.322931 0.646135 0.040 Uiso 1 1 calc R U . . .
C13 C 0.3471(4) 0.2707(3) 0.7899(3) 0.0386(7) Uani 1 1 d . . . . .
H13 H 0.263946 0.290163 0.828661 0.046 Uiso 1 1 calc R U . . .
C14 C 0.4543(4) 0.2230(3) 0.8423(3) 0.0392(7) Uani 1 1 d . . . . .
H14 H 0.444162 0.209277 0.916770 0.047 Uiso 1 1 calc R U . . .
C15 C 0.5760(4) 0.1956(3) 0.7856(3) 0.0379(7) Uani 1 1 d . . . . .
H15 H 0.649735 0.163845 0.821864 0.046 Uiso 1 1 calc R U . . .
C16 C 0.5910(4) 0.2141(3) 0.6760(2) 0.0317(6) Uani 1 1 d . . . . .
H16 H 0.674550 0.194965 0.637510 0.038 Uiso 1 1 calc R U . . .
C17 C 0.3212(3) 0.1674(3) 0.3981(2) 0.0258(5) Uani 1 1 d . . . . .
C18 C 0.2365(3) 0.0656(3) 0.4403(2) 0.0298(6) Uani 1 1 d . . . . .
H18 H 0.258303 0.063530 0.517523 0.036 Uiso 1 1 calc R U . . .
C19 C 0.1203(4) -0.0325(3) 0.3696(3) 0.0332(6) Uani 1 1 d . . . . .
H19 H 0.062157 -0.100910 0.399070 0.040 Uiso 1 1 calc R U . . .
C20 C 0.0885(4) -0.0316(3) 0.2569(3) 0.0353(6) Uani 1 1 d . . . . .
H20 H 0.010936 -0.100142 0.208603 0.042 Uiso 1 1 calc R U . . .
C21 C 0.1703(3) 0.0699(3) 0.2145(2) 0.0332(6) Uani 1 1 d . . . . .
H21 H 0.148212 0.070895 0.137021 0.040 Uiso 1 1 calc R U . . .
C22 C 0.2845(3) 0.1702(3) 0.2846(2) 0.0291(6) Uani 1 1 d . . . . .
H22 H 0.337664 0.240611 0.255605 0.035 Uiso 1 1 calc R U . . .
C23 C 1.2105(5) 0.5141(4) 0.0819(3) 0.0467(8) Uani 1 1 d . . . . .
H23A H 1.267693 0.539152 0.019494 0.070 Uiso 1 1 calc R U . . .
H23B H 1.281370 0.546563 0.153049 0.070 Uiso 1 1 calc R U . . .
H23C H 1.120480 0.548628 0.087204 0.070 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 0.0181 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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 '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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 '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_
_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
Cl Pd Cl 180.0 . 2_666 ?
Cl Pd P 92.67(3) . 2_666 ?
Cl Pd P 87.33(3) 2_666 2_666 ?
Cl Pd P 87.33(3) . . ?
Cl Pd P 92.67(3) 2_666 . ?
P Pd P 180.0 2_666 . ?
C1 Fe C7 152.18(13) . . ?
C1 Fe C10 124.74(12) . . ?
C7 Fe C10 69.00(12) . . ?
C1 Fe C8 117.35(12) . . ?
C7 Fe C8 40.23(12) . . ?
C10 Fe C8 68.55(12) . . ?
C1 Fe C5 40.85(13) . . ?
C7 Fe C5 118.96(14) . . ?
C10 Fe C5 161.87(12) . . ?
C8 Fe C5 106.22(14) . . ?
C1 Fe C2 40.84(13) . . ?
C7 Fe C2 166.34(12) . . ?
C10 Fe C2 107.08(13) . . ?
C8 Fe C2 151.90(13) . . ?
C5 Fe C2 68.89(14) . . ?
C1 Fe C3 68.27(12) . . ?
C7 Fe C3 129.11(13) . . ?
C10 Fe C3 120.84(13) . . ?
C8 Fe C3 165.18(14) . . ?
C5 Fe C3 68.39(14) . . ?
C2 Fe C3 40.70(13) . . ?
C1 Fe C4 68.12(12) . . ?
C7 Fe C4 109.49(14) . . ?
C10 Fe C4 156.22(13) . . ?
C8 Fe C4 126.60(15) . . ?
C5 Fe C4 40.40(13) . . ?
C2 Fe C4 68.49(15) . . ?
C3 Fe C4 40.59(16) . . ?
C1 Fe C6 163.93(12) . . ?
C7 Fe C6 41.21(11) . . ?
C10 Fe C6 41.35(11) . . ?
C8 Fe C6 68.70(12) . . ?
C5 Fe C6 154.70(13) . . ?
C2 Fe C6 127.38(12) . . ?
C3 Fe C6 109.90(12) . . ?
C4 Fe C6 121.65(12) . . ?
C1 Fe C9 105.60(12) . . ?
C7 Fe C9 67.97(12) . . ?
C10 Fe C9 40.65(11) . . ?
C8 Fe C9 40.35(13) . . ?
C5 Fe C9 124.37(13) . . ?
C2 Fe C9 118.18(13) . . ?
C3 Fe C9 154.08(14) . . ?
C4 Fe C9 162.52(14) . . ?
C6 Fe C9 68.69(11) . . ?
C6 P C11 106.05(12) . . ?
C6 P C17 100.35(12) . . ?
C11 P C17 103.92(13) . . ?
C6 P Pd 121.02(10) . . ?
C11 P Pd 104.85(9) . . ?
C17 P Pd 118.94(9) . . ?
O1 S O2 119.59(15) . . ?
O1 S N 107.58(14) . . ?
O2 S N 105.81(13) . . ?
O1 S C23 108.44(16) . . ?
O2 S C23 107.54(18) . . ?
N S C23 107.29(17) . . ?
C1 N S 120.8(2) . . ?
C1 N H1N 115.3 . . ?
S N H1N 110.7 . . ?
N C1 C2 128.0(3) . . ?
N C1 C5 123.0(3) . . ?
C2 C1 C5 109.0(3) . . ?
N C1 Fe 123.5(2) . . ?
C2 C1 Fe 70.28(17) . . ?
C5 C1 Fe 70.25(17) . . ?
C1 C2 C3 107.0(3) . . ?
C1 C2 Fe 68.88(17) . . ?
C3 C2 Fe 69.71(19) . . ?
C1 C2 H2 126.5 . . ?
C3 C2 H2 126.5 . . ?
Fe C2 H2 126.5 . . ?
C4 C3 C2 108.2(3) . . ?
C4 C3 Fe 69.76(19) . . ?
C2 C3 Fe 69.59(18) . . ?
C4 C3 H3 125.9 . . ?
C2 C3 H3 125.9 . . ?
Fe C3 H3 126.3 . . ?
C5 C4 C3 108.5(3) . . ?
C5 C4 Fe 69.67(17) . . ?
C3 C4 Fe 69.66(17) . . ?
C5 C4 H4 125.8 . . ?
C3 C4 H4 125.8 . . ?
Fe C4 H4 126.5 . . ?
C4 C5 C1 107.3(3) . . ?
C4 C5 Fe 69.93(17) . . ?
C1 C5 Fe 68.90(16) . . ?
C4 C5 H5 126.4 . . ?
C1 C5 H5 126.4 . . ?
Fe C5 H5 126.4 . . ?
C7 C6 C10 106.5(2) . . ?
C7 C6 P 123.8(2) . . ?
C10 C6 P 129.7(2) . . ?
C7 C6 Fe 69.01(15) . . ?
C10 C6 Fe 68.95(15) . . ?
P C6 Fe 128.23(14) . . ?
C8 C7 C6 108.7(3) . . ?
C8 C7 Fe 70.08(17) . . ?
C6 C7 Fe 69.78(16) . . ?
C8 C7 H7 125.7 . . ?
C6 C7 H7 125.7 . . ?
Fe C7 H7 126.0 . . ?
C7 C8 C9 108.5(3) . . ?
C7 C8 Fe 69.69(17) . . ?
C9 C8 Fe 70.06(17) . . ?
C7 C8 H8 125.7 . . ?
C9 C8 H8 125.7 . . ?
Fe C8 H8 126.1 . . ?
C8 C9 C10 108.5(3) . . ?
C8 C9 Fe 69.58(17) . . ?
C10 C9 Fe 69.26(15) . . ?
C8 C9 H9 125.7 . . ?
C10 C9 H9 125.7 . . ?
Fe C9 H9 127.0 . . ?
C9 C10 C6 107.7(3) . . ?
C9 C10 Fe 70.10(16) . . ?
C6 C10 Fe 69.70(15) . . ?
C9 C10 H10 126.1 . . ?
C6 C10 H10 126.1 . . ?
Fe C10 H10 125.6 . . ?
C16 C11 C12 119.5(3) . . ?
C16 C11 P 123.3(2) . . ?
C12 C11 P 117.2(2) . . ?
C13 C12 C11 120.5(3) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C12 C13 C14 120.0(3) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C15 C14 C13 119.8(3) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 C16 120.6(3) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C11 C16 C15 119.6(3) . . ?
C11 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C18 C17 C22 119.0(3) . . ?
C18 C17 P 122.2(2) . . ?
C22 C17 P 118.5(2) . . ?
C19 C18 C17 120.1(3) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C20 C19 C18 120.7(3) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C19 C20 C21 119.7(3) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C20 C21 C22 120.4(3) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C21 C22 C17 120.0(3) . . ?
C21 C22 H22 120.0 . . ?
C17 C22 H22 120.0 . . ?
S C23 H23A 109.5 . . ?
S C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
S C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
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
Pd Cl 2.2936(7) . ?
Pd Cl 2.2936(7) 2_666 ?
Pd P 2.3338(7) 2_666 ?
Pd P 2.3338(7) . ?
Fe C1 2.032(3) . ?
Fe C7 2.043(3) . ?
Fe C10 2.043(3) . ?
Fe C8 2.048(3) . ?
Fe C5 2.050(3) . ?
Fe C2 2.050(3) . ?
Fe C3 2.052(3) . ?
Fe C4 2.053(3) . ?
Fe C6 2.053(3) . ?
Fe C9 2.054(3) . ?
P C6 1.799(3) . ?
P C11 1.815(3) . ?
P C17 1.824(3) . ?
S O1 1.434(2) . ?
S O2 1.437(2) . ?
S N 1.630(2) . ?
S C23 1.754(4) . ?
N C1 1.422(4) . ?
N H1N 0.7997 . ?
C1 C2 1.424(5) . ?
C1 C5 1.424(5) . ?
C2 C3 1.427(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.424(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.417(5) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.442(4) . ?
C6 C10 1.446(4) . ?
C7 C8 1.407(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.415(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.423(4) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C16 1.391(4) . ?
C11 C12 1.401(4) . ?
C12 C13 1.379(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.392(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.386(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.394(4) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.397(4) . ?
C17 C22 1.403(4) . ?
C18 C19 1.390(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.381(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.388(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.390(4) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
