#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:15:18 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180254 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/40/7114022.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_7114022
loop_
_publ_author_name
'Franken, Andreas'
'Kilner, Colin A.'
'Thornton-Pett, Mark'
'Kennedy, John D.'
_publ_section_title
;
 Monocarbaborane anion chemistry. An interesting encapsulation of the
 Pd2I2{P(C6H4-4-Me)3}4]2+ cation by a pair of [PhCB9H4I(C6H4Me)4]???
 anions
;
_journal_issue                   18
_journal_name_full               'Chemical Communications'
_journal_page_first              2048
_journal_paper_doi               10.1039/b205697f
_journal_year                    2002
_chemical_formula_sum            'C77 H79 B9 Cl0.25 I1.75 P2 Pd'
_chemical_formula_weight         1500.97
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.2970(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.23370(10)
_cell_length_b                   19.1946(2)
_cell_length_c                   28.6687(3)
_cell_measurement_temperature    150(2)
_cell_volume                     7830.57(13)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1996)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1996)'
_computing_molecular_graphics
;
ORTEP3 for Windows (Farrugia, 1997)
XSeed (Barbour, 2001)
;
_computing_publication_material  'WC (Thornton-Pett, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type
'Nonius KappaCCD area detector diffractometer'
_diffrn_measurement_method
;
Detector set at 30mm from sample with different 2theta offsets 
1 degree phi exposures for chi=0 degree settings
1 degree omega exposures for chi=90 degree settings
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_sigmaI/netI    0.0400
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            60090
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    1.015
_exptl_absorpt_correction_T_max  0.8794
_exptl_absorpt_correction_T_min  0.6990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Using multiple and symmetry-related data measurements via the program SORTAV
See R.H. Blessing, Acta Cryst (1995), A51, 33-38 
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3036
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.267
_refine_diff_density_min         -0.959
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     830
_refine_ls_number_reflns         15331
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0704
_refine_ls_R_factor_gt           0.0543
_refine_ls_shift/su_max          0.615
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0772P)²+11.1714P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1466
_refine_ls_wR_factor_ref         0.1578
_reflns_number_gt                11947
_reflns_number_total             15331
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b205697f.txt
_cod_data_source_block           afx10a
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7114022
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.2373(3) 0.0559(2) 0.63819(17) 0.0566(11) Uani 1 1 d D
C11 C 0.2731(4) -0.0129(2) 0.65510(17) 0.0593(12) Uani 1 1 d D
C12 C 0.3564(4) -0.0397(3) 0.6397(2) 0.0728(14) Uani 1 1 d D
H12 H 0.3916 -0.0144 0.6176 0.087 Uiso 1 1 calc R
C13 C 0.3899(5) -0.1041(3) 0.6564(3) 0.0879(18) Uani 1 1 d D
H13 H 0.4482 -0.1217 0.6460 0.105 Uiso 1 1 calc R
C14 C 0.3392(4) -0.1415(3) 0.6875(2) 0.0779(15) Uani 1 1 d D
H14 H 0.3616 -0.1853 0.6986 0.093 Uiso 1 1 calc R
C15 C 0.2558(4) -0.1155(3) 0.7026(2) 0.0735(14) Uani 1 1 d D
H15 H 0.2205 -0.1414 0.7244 0.088 Uiso 1 1 calc R
C16 C 0.2218(4) -0.0515(3) 0.68656(18) 0.0642(12) Uani 1 1 d D
H16 H 0.1635 -0.0343 0.6972 0.077 Uiso 1 1 calc R
B2 B 0.3010(4) 0.1244(3) 0.6301(2) 0.0597(13) Uani 1 1 d .
H2 H 0.3789 0.1239 0.6366 0.072 Uiso 1 1 calc R
B3 B 0.2046(4) 0.1189(3) 0.67028(19) 0.0524(11) Uani 1 1 d .
H3 H 0.2049 0.1139 0.7092 0.063 Uiso 1 1 calc R
B4 B 0.1308(4) 0.0760(3) 0.62511(19) 0.0556(12) Uani 1 1 d .
H4 H 0.0723 0.0374 0.6280 0.067 Uiso 1 1 calc R
B5 B 0.2286(4) 0.0811(3) 0.5845(2) 0.0579(13) Uani 1 1 d .
H5 H 0.2485 0.0460 0.5551 0.069 Uiso 1 1 calc R
B6 B 0.2517(4) 0.1740(3) 0.5812(2) 0.0592(13) Uani 1 1 d D
C61 C 0.3230(3) 0.1990(3) 0.54308(18) 0.0597(11) Uani 1 1 d D
C62 C 0.3335(7) 0.1632(5) 0.5013(3) 0.139(4) Uani 1 1 d D
H62 H 0.2943 0.1241 0.4949 0.167 Uiso 1 1 calc R
C63 C 0.4004(8) 0.1828(5) 0.4680(3) 0.135(3) Uani 1 1 d D
H63 H 0.4093 0.1550 0.4411 0.163 Uiso 1 1 calc R
C64 C 0.4524(4) 0.2421(3) 0.4748(2) 0.0719(14) Uani 1 1 d D
C65 C 0.4455(6) 0.2732(4) 0.5159(3) 0.116(3) Uani 1 1 d D
H65 H 0.4857 0.3114 0.5231 0.140 Uiso 1 1 calc R
C66 C 0.3816(6) 0.2519(4) 0.5486(3) 0.115(3) Uani 1 1 d D
H66 H 0.3798 0.2770 0.5771 0.138 Uiso 1 1 calc R
C67 C 0.5241(5) 0.2642(4) 0.4393(2) 0.097(2) Uani 1 1 d D
H67A H 0.5148 0.3135 0.4315 0.145 Uiso 1 1 calc R
H67B H 0.5161 0.2360 0.4110 0.145 Uiso 1 1 calc R
H67C H 0.5876 0.2574 0.4524 0.145 Uiso 1 1 calc R
B7 B 0.2346(4) 0.2018(3) 0.6444(2) 0.0587(13) Uani 1 1 d D
C71 C 0.2815(4) 0.2622(2) 0.67438(16) 0.0588(11) Uani 1 1 d D
C72 C 0.3775(4) 0.2660(3) 0.6837(2) 0.0719(14) Uani 1 1 d D
H72 H 0.4170 0.2297 0.6731 0.086 Uiso 1 1 calc R
C73 C 0.4172(5) 0.3215(4) 0.7080(2) 0.0853(18) Uani 1 1 d D
H73 H 0.4834 0.3232 0.7130 0.102 Uiso 1 1 calc R
C74 C 0.3621(5) 0.3743(3) 0.7251(2) 0.0846(18) Uani 1 1 d D
C75 C 0.2669(5) 0.3704(3) 0.7175(2) 0.0816(16) Uani 1 1 d D
H75 H 0.2276 0.4059 0.7294 0.098 Uiso 1 1 calc R
C76 C 0.2268(4) 0.3147(3) 0.6925(2) 0.0701(14) Uani 1 1 d D
H76 H 0.1606 0.3130 0.6878 0.084 Uiso 1 1 calc R
C77 C 0.4050(7) 0.4357(4) 0.7516(3) 0.120(3) Uani 1 1 d D
H77A H 0.3662 0.4773 0.7462 0.180 Uiso 1 1 calc R
H77B H 0.4686 0.4444 0.7407 0.180 Uiso 1 1 calc R
H77C H 0.4077 0.4251 0.7851 0.180 Uiso 1 1 calc R
B8 B 0.1114(4) 0.1676(2) 0.63994(19) 0.0516(11) Uani 1 1 d D
C81 C 0.0147(3) 0.1823(2) 0.66461(17) 0.0554(11) Uani 1 1 d D
C82 C 0.0030(4) 0.1741(2) 0.71207(19) 0.0631(12) Uani 1 1 d D
H82 H 0.0560 0.1623 0.7312 0.076 Uiso 1 1 calc R
C83 C -0.0837(4) 0.1827(3) 0.7327(2) 0.0741(15) Uani 1 1 d D
H83 H -0.0893 0.1752 0.7652 0.089 Uiso 1 1 calc R
C84 C -0.1628(4) 0.2021(3) 0.7060(2) 0.0777(16) Uani 1 1 d D
C85 C -0.1518(4) 0.2128(3) 0.6586(2) 0.0739(14) Uani 1 1 d D
H85 H -0.2043 0.2265 0.6398 0.089 Uiso 1 1 calc R
C86 C -0.0653(4) 0.2037(3) 0.6384(2) 0.0678(13) Uani 1 1 d D
H86 H -0.0596 0.2121 0.6060 0.081 Uiso 1 1 calc R
C87 C -0.2583(5) 0.2120(4) 0.7282(3) 0.107(2) Uani 1 1 d D
H87A H -0.2953 0.2459 0.7100 0.161 Uiso 1 1 calc R
H87B H -0.2494 0.2291 0.7602 0.161 Uiso 1 1 calc R
H87C H -0.2917 0.1673 0.7287 0.161 Uiso 1 1 calc R
B9 B 0.1302(4) 0.1399(3) 0.57751(19) 0.0562(12) Uani 1 1 d D
C91 C 0.0580(3) 0.1343(2) 0.53460(16) 0.0579(11) Uani 1 1 d D
C92 C -0.0130(4) 0.0852(3) 0.53219(19) 0.0663(13) Uani 1 1 d D
H92 H -0.0170 0.0516 0.5564 0.080 Uiso 1 1 calc R
C93 C -0.0788(4) 0.0834(3) 0.4955(2) 0.0763(16) Uani 1 1 d D
H93 H -0.1279 0.0499 0.4957 0.092 Uiso 1 1 calc R
C94 C -0.0736(5) 0.1292(3) 0.4592(2) 0.0795(17) Uani 1 1 d D
C95 C 0.0000(6) 0.1755(4) 0.4594(2) 0.107(3) Uani 1 1 d D
H95 H 0.0073 0.2060 0.4336 0.128 Uiso 1 1 calc R
C96 C 0.0638(5) 0.1783(3) 0.4966(2) 0.0869(19) Uani 1 1 d D
H96 H 0.1132 0.2116 0.4960 0.104 Uiso 1 1 calc R
C97 C -0.1467(6) 0.1280(4) 0.4196(3) 0.120(3) Uani 1 1 d D
H97A H -0.1780 0.0826 0.4188 0.180 Uiso 1 1 calc R
H97B H -0.1158 0.1360 0.3899 0.180 Uiso 1 1 calc R
H97C H -0.1933 0.1647 0.4246 0.180 Uiso 1 1 calc R
B10 B 0.1585(4) 0.2198(3) 0.5992(2) 0.0579(13) Uani 1 1 d .
I10 I 0.10926(2) 0.322073(18) 0.576391(14) 0.07012(13) Uani 1 1 d .
Pd1 Pd 0.07361(2) 0.500259(19) 0.442695(12) 0.05225(11) Uani 1 1 d .
I1 I -0.08892(3) 0.45482(3) 0.470945(13) 0.06888(14) Uani 0.75 1 d P
Cl1 Cl -0.08892(3) 0.45482(3) 0.470945(13) 0.06888(14) Uani 0.25 1 d P
P1 P 0.22588(8) 0.53561(6) 0.42884(5) 0.0551(3) Uani 1 1 d D
C111 C 0.2951(3) 0.5087(3) 0.48082(17) 0.0577(11) Uani 1 1 d D
C112 C 0.2785(4) 0.4456(3) 0.5009(2) 0.0859(19) Uani 1 1 d D
H112 H 0.2325 0.4155 0.4873 0.103 Uiso 1 1 calc R
C113 C 0.3271(4) 0.4246(4) 0.5406(3) 0.098(2) Uani 1 1 d D
H113 H 0.3144 0.3803 0.5538 0.117 Uiso 1 1 calc R
C114 C 0.3934(3) 0.4668(3) 0.5613(2) 0.0710(14) Uani 1 1 d D
C115 C 0.4120(4) 0.5290(3) 0.5402(2) 0.0734(15) Uani 1 1 d D
H115 H 0.4597 0.5581 0.5533 0.088 Uiso 1 1 calc R
C116 C 0.3640(4) 0.5507(3) 0.50076(19) 0.0650(13) Uani 1 1 d D
H116 H 0.3781 0.5945 0.4872 0.078 Uiso 1 1 calc R
C117 C 0.4433(4) 0.4437(4) 0.6059(2) 0.0914(19) Uani 1 1 d D
H11A H 0.4915 0.4779 0.6147 0.137 Uiso 1 1 calc R
H11B H 0.4728 0.3983 0.6010 0.137 Uiso 1 1 calc R
H11C H 0.3977 0.4399 0.6309 0.137 Uiso 1 1 calc R
C121 C 0.2444(4) 0.6289(3) 0.42952(19) 0.0712(14) Uani 1 1 d D
C122 C 0.3238(4) 0.6583(3) 0.4115(3) 0.0843(18) Uani 1 1 d D
H122 H 0.3637 0.6309 0.3928 0.101 Uiso 1 1 calc R
C123 C 0.3466(6) 0.7276(4) 0.4204(3) 0.104(2) Uani 1 1 d D
H123 H 0.4038 0.7464 0.4095 0.125 Uiso 1 1 calc R
C124 C 0.2849(7) 0.7697(4) 0.4455(3) 0.110(3) Uani 1 1 d D
C125 C 0.2009(6) 0.7420(3) 0.4588(2) 0.094(2) Uani 1 1 d D
H125 H 0.1570 0.7705 0.4744 0.113 Uiso 1 1 calc R
C126 C 0.1795(4) 0.6732(3) 0.4497(2) 0.0756(15) Uani 1 1 d D
H126 H 0.1193 0.6557 0.4574 0.091 Uiso 1 1 calc R
C127 C 0.3104(10) 0.8440(4) 0.4564(5) 0.181(5) Uani 1 1 d D
H12A H 0.2749 0.8752 0.4354 0.271 Uiso 1 1 calc R
H12B H 0.3779 0.8508 0.4520 0.271 Uiso 1 1 calc R
H12C H 0.2951 0.8544 0.4888 0.271 Uiso 1 1 calc R
C131 C 0.2880(3) 0.4999(2) 0.37974(18) 0.0547(11) Uani 1 1 d D
C132 C 0.3393(3) 0.4377(2) 0.38528(18) 0.0571(11) Uani 1 1 d D
H132 H 0.3432 0.4155 0.4149 0.069 Uiso 1 1 calc R
C133 C 0.3842(3) 0.4086(3) 0.34721(19) 0.0622(12) Uani 1 1 d D
H133 H 0.4183 0.3664 0.3512 0.075 Uiso 1 1 calc R
C134 C 0.3802(3) 0.4398(3) 0.30379(19) 0.0658(13) Uani 1 1 d D
C135 C 0.3315(3) 0.5020(3) 0.2992(2) 0.0668(13) Uani 1 1 d D
H135 H 0.3297 0.5249 0.2698 0.080 Uiso 1 1 calc R
C136 C 0.2853(3) 0.5317(3) 0.33642(19) 0.0647(13) Uani 1 1 d D
H136 H 0.2518 0.5741 0.3321 0.078 Uiso 1 1 calc R
C137 C 0.4255(4) 0.4061(4) 0.2624(2) 0.0849(17) Uani 1 1 d D
H13A H 0.4053 0.4303 0.2337 0.127 Uiso 1 1 calc R
H13B H 0.4066 0.3571 0.2605 0.127 Uiso 1 1 calc R
H13C H 0.4940 0.4091 0.2660 0.127 Uiso 1 1 calc R
P2 P 0.04545(8) 0.45416(6) 0.37009(4) 0.0469(2) Uani 1 1 d D
C211 C -0.0736(3) 0.4191(2) 0.36336(13) 0.0500(10) Uani 1 1 d D
C212 C -0.0944(3) 0.3488(3) 0.36695(18) 0.0612(12) Uani 1 1 d D
H212 H -0.0455 0.3162 0.3734 0.073 Uiso 1 1 calc R
C213 C -0.1864(4) 0.3259(3) 0.3611(2) 0.0704(14) Uani 1 1 d D
H213 H -0.1996 0.2775 0.3631 0.084 Uiso 1 1 calc R
C214 C -0.2590(3) 0.3721(3) 0.35238(18) 0.0670(13) Uani 1 1 d D
C215 C -0.2375(3) 0.4432(3) 0.34877(18) 0.0633(12) Uani 1 1 d D
H215 H -0.2863 0.4758 0.3426 0.076 Uiso 1 1 calc R
C216 C -0.1471(3) 0.4658(3) 0.35410(17) 0.0572(11) Uani 1 1 d D
H216 H -0.1339 0.5141 0.3515 0.069 Uiso 1 1 calc R
C217 C -0.3594(4) 0.3477(4) 0.3456(3) 0.0908(19) Uani 1 1 d D
H21A H -0.3637 0.2983 0.3537 0.136 Uiso 1 1 calc R
H21B H -0.3793 0.3544 0.3130 0.136 Uiso 1 1 calc R
H21C H -0.4003 0.3748 0.3659 0.136 Uiso 1 1 calc R
C221 C 0.0411(3) 0.5151(2) 0.32204(16) 0.0487(10) Uani 1 1 d D
C222 C 0.0147(3) 0.4915(2) 0.27782(16) 0.0536(10) Uani 1 1 d D
H222 H 0.0077 0.4429 0.2725 0.064 Uiso 1 1 calc R
C223 C -0.0018(4) 0.5380(3) 0.24123(18) 0.0623(12) Uani 1 1 d D
H223 H -0.0205 0.5211 0.2113 0.075 Uiso 1 1 calc R
C224 C 0.0094(4) 0.6094(3) 0.24871(19) 0.0644(12) Uani 1 1 d D
C225 C 0.0379(4) 0.6320(3) 0.29221(19) 0.0622(12) Uani 1 1 d D
H225 H 0.0466 0.6805 0.2975 0.075 Uiso 1 1 calc R
C226 C 0.0543(3) 0.5859(2) 0.32863(17) 0.0533(10) Uani 1 1 d D
H226 H 0.0747 0.6029 0.3583 0.064 Uiso 1 1 calc R
C227 C -0.0116(5) 0.6601(3) 0.2093(2) 0.0898(19) Uani 1 1 d D
H22A H -0.0573 0.6948 0.2196 0.135 Uiso 1 1 calc R
H22B H -0.0376 0.6347 0.1823 0.135 Uiso 1 1 calc R
H22C H 0.0465 0.6836 0.2006 0.135 Uiso 1 1 calc R
C231 C 0.1211(3) 0.3804(2) 0.35945(16) 0.0492(10) Uani 1 1 d D
C232 C 0.1402(4) 0.3350(3) 0.3969(2) 0.0683(13) Uani 1 1 d D
H232 H 0.1157 0.3446 0.4267 0.082 Uiso 1 1 calc R
C233 C 0.1952(4) 0.2757(3) 0.3903(2) 0.0761(16) Uani 1 1 d D
H233 H 0.2079 0.2450 0.4157 0.091 Uiso 1 1 calc R
C234 C 0.2317(4) 0.2611(3) 0.3465(2) 0.0663(13) Uani 1 1 d D
C235 C 0.2132(3) 0.3065(2) 0.31021(18) 0.0555(11) Uani 1 1 d D
H235 H 0.2374 0.2969 0.2803 0.067 Uiso 1 1 calc R
C236 C 0.1594(3) 0.3662(2) 0.31683(16) 0.0503(10) Uani 1 1 d D
H236 H 0.1491 0.3976 0.2916 0.060 Uiso 1 1 calc R
C237 C 0.2940(5) 0.1977(3) 0.3404(3) 0.092(2) Uani 1 1 d D
H23A H 0.3558 0.2126 0.3298 0.139 Uiso 1 1 calc R
H23B H 0.2651 0.1664 0.3172 0.139 Uiso 1 1 calc R
H23C H 0.3012 0.1733 0.3703 0.139 Uiso 1 1 calc R
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
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
C11 C1 B3 125.8(4) . .
C11 C1 B4 127.2(4) . .
B3 C1 B4 70.5(3) . .
C11 C1 B5 126.3(4) . .
B3 C1 B5 107.8(4) . .
B4 C1 B5 69.7(3) . .
C11 C1 B2 125.3(4) . .
B3 C1 B2 68.8(3) . .
B4 C1 B2 107.5(4) . .
B5 C1 B2 69.6(3) . .
C12 C11 C16 118.6(5) . .
C12 C11 C1 121.2(5) . .
C16 C11 C1 120.2(5) . .
C11 C12 C13 120.6(6) . .
C11 C12 H12 119.7 . .
C13 C12 H12 119.7 . .
C14 C13 C12 120.3(6) . .
C14 C13 H13 119.8 . .
C12 C13 H13 119.8 . .
C13 C14 C15 119.4(5) . .
C13 C14 H14 120.3 . .
C15 C14 H14 120.3 . .
C14 C15 C16 120.9(6) . .
C14 C15 H15 119.5 . .
C16 C15 H15 119.5 . .
C11 C16 C15 120.1(5) . .
C11 C16 H16 119.9 . .
C15 C16 H16 119.9 . .
C1 B2 B7 109.7(4) . .
C1 B2 B3 55.0(3) . .
B7 B2 B3 59.9(3) . .
C1 B2 B6 109.1(4) . .
B7 B2 B6 63.3(3) . .
B3 B2 B6 103.6(4) . .
C1 B2 B5 55.2(3) . .
B7 B2 B5 104.1(4) . .
B3 B2 B5 90.3(3) . .
B6 B2 B5 59.4(3) . .
C1 B2 H2 121.7 . .
B7 B2 H2 119.2 . .
B3 B2 H2 130.7 . .
B6 B2 H2 119.7 . .
B5 B2 H2 130.6 . .
C1 B3 B7 110.8(4) . .
C1 B3 B2 56.2(3) . .
B7 B3 B2 60.0(3) . .
C1 B3 B8 109.4(4) . .
B7 B3 B8 62.0(3) . .
B2 B3 B8 102.7(4) . .
C1 B3 B4 54.9(3) . .
B7 B3 B4 103.9(4) . .
B2 B3 B4 90.4(3) . .
B8 B3 B4 59.9(3) . .
C1 B3 H3 120.9 . .
B7 B3 H3 119.3 . .
B2 B3 H3 130.6 . .
B8 B3 H3 120.4 . .
B4 B3 H3 130.6 . .
C1 B4 B8 108.9(4) . .
C1 B4 B9 108.9(4) . .
B8 B4 B9 62.1(3) . .
C1 B4 B5 55.6(3) . .
B8 B4 B5 102.5(4) . .
B9 B4 B5 58.9(3) . .
C1 B4 B3 54.7(3) . .
B8 B4 B3 59.6(3) . .
B9 B4 B3 102.5(4) . .
B5 B4 B3 89.7(3) . .
C1 B4 H4 121.7 . .
B8 B4 H4 120.2 . .
B9 B4 H4 120.4 . .
B5 B4 H4 131.0 . .
B3 B4 H4 131.1 . .
C1 B5 B9 109.5(4) . .
C1 B5 B6 109.4(4) . .
B9 B5 B6 61.4(3) . .
C1 B5 B4 54.7(3) . .
B9 B5 B4 60.4(3) . .
B6 B5 B4 103.0(4) . .
C1 B5 B2 55.2(3) . .
B9 B5 B2 102.5(4) . .
B6 B5 B2 59.6(3) . .
B4 B5 B2 89.6(4) . .
C1 B5 H5 121.5 . .
B9 B5 H5 120.1 . .
B6 B5 H5 120.2 . .
B4 B5 H5 130.8 . .
B2 B5 H5 131.1 . .
C61 B6 B10 125.1(4) . .
C61 B6 B5 116.9(4) . .
B10 B6 B5 110.7(4) . .
C61 B6 B2 116.6(4) . .
B10 B6 B2 109.4(4) . .
B5 B6 B2 61.0(3) . .
C61 B6 B9 132.9(4) . .
B10 B6 B9 57.3(3) . .
B5 B6 B9 59.1(3) . .
B2 B6 B9 101.7(4) . .
C61 B6 B7 131.9(4) . .
B10 B6 B7 56.3(3) . .
B5 B6 B7 101.5(4) . .
B2 B6 B7 58.2(3) . .
B9 B6 B7 90.8(3) . .
C66 C61 C62 113.7(6) . .
C66 C61 B6 124.3(5) . .
C62 C61 B6 121.9(5) . .
C61 C62 C63 122.4(7) . .
C61 C62 H62 118.8 . .
C63 C62 H62 118.8 . .
C64 C63 C62 119.7(8) . .
C64 C63 H63 120.1 . .
C62 C63 H63 120.1 . .
C65 C64 C63 116.7(6) . .
C65 C64 C67 122.3(6) . .
C63 C64 C67 120.4(6) . .
C64 C65 C66 122.2(7) . .
C64 C65 H65 118.9 . .
C66 C65 H65 118.9 . .
C61 C66 C65 124.7(7) . .
C61 C66 H66 117.6 . .
C65 C66 H66 117.7 . .
C64 C67 H67A 109.5 . .
C64 C67 H67B 109.5 . .
H67A C67 H67B 109.5 . .
C64 C67 H67C 109.5 . .
H67A C67 H67C 109.5 . .
H67B C67 H67C 109.5 . .
C71 B7 B10 121.2(4) . .
C71 B7 B3 121.4(4) . .
B10 B7 B3 109.8(4) . .
C71 B7 B2 120.5(4) . .
B10 B7 B2 108.6(4) . .
B3 B7 B2 60.1(3) . .
C71 B7 B8 132.6(4) . .
B10 B7 B8 56.1(3) . .
B3 B7 B8 59.4(3) . .
B2 B7 B8 100.9(4) . .
C71 B7 B6 131.3(4) . .
B10 B7 B6 55.2(3) . .
B3 B7 B6 100.3(4) . .
B2 B7 B6 58.5(3) . .
B8 B7 B6 88.7(3) . .
C76 C71 C72 116.8(5) . .
C76 C71 B7 120.2(5) . .
C72 C71 B7 123.0(5) . .
C71 C72 C73 121.7(6) . .
C71 C72 H72 119.2 . .
C73 C72 H72 119.2 . .
C74 C73 C72 121.0(6) . .
C74 C73 H73 119.5 . .
C72 C73 H73 119.5 . .
C75 C74 C73 118.2(6) . .
C75 C74 C77 120.3(7) . .
C73 C74 C77 121.5(7) . .
C74 C75 C76 120.9(6) . .
C74 C75 H75 119.6 . .
C76 C75 H75 119.6 . .
C71 C76 C75 121.5(5) . .
C71 C76 H76 119.3 . .
C75 C76 H76 119.3 . .
C74 C77 H77A 109.5 . .
C74 C77 H77B 109.5 . .
H77A C77 H77B 109.5 . .
C74 C77 H77C 109.5 . .
H77A C77 H77C 109.5 . .
H77B C77 H77C 109.5 . .
C81 B8 B10 124.4(4) . .
C81 B8 B3 120.4(4) . .
B10 B8 B3 109.8(4) . .
C81 B8 B4 114.2(3) . .
B10 B8 B4 110.2(4) . .
B3 B8 B4 60.5(3) . .
C81 B8 B7 136.7(4) . .
B10 B8 B7 56.9(3) . .
B3 B8 B7 58.6(3) . .
B4 B8 B7 101.9(4) . .
C81 B8 B9 127.8(4) . .
B10 B8 B9 56.3(3) . .
B3 B8 B9 101.0(3) . .
B4 B8 B9 59.0(3) . .
B7 B8 B9 90.6(3) . .
C82 C81 C86 116.3(5) . .
C82 C81 B8 122.9(4) . .
C86 C81 B8 120.8(4) . .
C81 C82 C83 122.1(5) . .
C81 C82 H82 118.9 . .
C83 C82 H82 118.9 . .
C82 C83 C84 120.8(5) . .
C82 C83 H83 119.6 . .
C84 C83 H83 119.6 . .
C85 C84 C83 117.9(5) . .
C85 C84 C87 120.8(6) . .
C83 C84 C87 121.3(6) . .
C86 C85 C84 120.8(6) . .
C86 C85 H85 119.6 . .
C84 C85 H85 119.6 . .
C85 C86 C81 122.0(5) . .
C85 C86 H86 119.0 . .
C81 C86 H86 119.0 . .
C84 C87 H87A 109.5 . .
C84 C87 H87B 109.5 . .
H87A C87 H87B 109.5 . .
C84 C87 H87C 109.5 . .
H87A C87 H87C 109.5 . .
H87B C87 H87C 109.5 . .
C91 B9 B10 119.2(4) . .
C91 B9 B5 122.0(4) . .
B10 B9 B5 110.3(4) . .
C91 B9 B4 121.5(4) . .
B10 B9 B4 109.5(4) . .
B5 B9 B4 60.6(3) . .
C91 B9 B6 131.0(4) . .
B10 B9 B6 56.4(3) . .
B5 B9 B6 59.5(3) . .
B4 B9 B6 101.8(4) . .
C91 B9 B8 130.5(4) . .
B10 B9 B8 55.8(3) . .
B5 B9 B8 101.4(4) . .
B4 B9 B8 58.9(3) . .
B6 B9 B8 89.9(3) . .
C92 C91 C96 115.8(5) . .
C92 C91 B9 123.0(4) . .
C96 C91 B9 121.2(4) . .
C91 C92 C93 122.2(5) . .
C91 C92 H92 118.9 . .
C93 C92 H92 118.9 . .
C94 C93 C92 120.8(5) . .
C94 C93 H93 119.6 . .
C92 C93 H93 119.6 . .
C93 C94 C95 118.0(5) . .
C93 C94 C97 120.6(6) . .
C95 C94 C97 121.4(6) . .
C94 C95 C96 120.9(6) . .
C94 C95 H95 119.5 . .
C96 C95 H95 119.5 . .
C91 C96 C95 122.2(6) . .
C91 C96 H96 118.9 . .
C95 C96 H96 118.9 . .
C94 C97 H97A 109.5 . .
C94 C97 H97B 109.5 . .
H97A C97 H97B 109.5 . .
C94 C97 H97C 109.5 . .
H97A C97 H97C 109.5 . .
H97B C97 H97C 109.5 . .
B6 B10 B8 103.2(4) . .
B6 B10 B9 66.3(3) . .
B8 B10 B9 67.9(3) . .
B6 B10 B7 68.5(4) . .
B8 B10 B7 67.0(3) . .
B9 B10 B7 103.6(4) . .
B6 B10 I10 129.1(4) . .
B8 B10 I10 127.7(4) . .
B9 B10 I10 129.2(4) . .
B7 B10 I10 127.2(4) . .
P2 Pd1 P1 95.89(4) . .
P2 Pd1 I1 90.84(3) . .
P1 Pd1 I1 171.30(4) . .
P2 Pd1 Cl1 173.43(3) . 3_566
P1 Pd1 Cl1 90.43(4) . 3_566
I1 Pd1 Cl1 82.693(16) . 3_566
P2 Pd1 I1 173.43(3) . 3_566
P1 Pd1 I1 90.43(4) . 3_566
I1 Pd1 I1 82.693(16) . 3_566
Cl1 Pd1 I1 0.000(6) 3_566 3_566
Pd1 I1 Pd1 97.307(16) . 3_566
C121 P1 C131 108.0(2) . .
C121 P1 C111 101.1(2) . .
C131 P1 C111 105.1(2) . .
C121 P1 Pd1 115.14(19) . .
C131 P1 Pd1 119.84(13) . .
C111 P1 Pd1 105.38(15) . .
C112 C111 C116 118.1(5) . .
C112 C111 P1 119.7(4) . .
C116 C111 P1 122.2(4) . .
C111 C112 C113 121.3(6) . .
C111 C112 H112 119.4 . .
C113 C112 H112 119.4 . .
C114 C113 C112 120.9(6) . .
C114 C113 H113 119.5 . .
C112 C113 H113 119.5 . .
C115 C114 C113 117.6(5) . .
C115 C114 C117 122.5(6) . .
C113 C114 C117 119.8(6) . .
C114 C115 C116 122.1(5) . .
C114 C115 H115 118.9 . .
C116 C115 H115 118.9 . .
C115 C116 C111 119.9(5) . .
C115 C116 H116 120.0 . .
C111 C116 H116 120.0 . .
C114 C117 H11A 109.5 . .
C114 C117 H11B 109.5 . .
H11A C117 H11B 109.5 . .
C114 C117 H11C 109.5 . .
H11A C117 H11C 109.5 . .
H11B C117 H11C 109.5 . .
C122 C121 C126 117.7(5) . .
C122 C121 P1 121.5(4) . .
C126 C121 P1 120.7(5) . .
C121 C122 C123 121.0(7) . .
C121 C122 H122 119.5 . .
C123 C122 H122 119.5 . .
C122 C123 C124 119.8(7) . .
C122 C123 H123 120.1 . .
C124 C123 H123 120.1 . .
C125 C124 C123 118.6(6) . .
C125 C124 C127 121.3(9) . .
C123 C124 C127 120.1(9) . .
C124 C125 C126 120.6(7) . .
C124 C125 H125 119.7 . .
C126 C125 H125 119.7 . .
C125 C126 C121 121.2(6) . .
C125 C126 H126 119.4 . .
C121 C126 H126 119.4 . .
C124 C127 H12A 109.5 . .
C124 C127 H12B 109.5 . .
H12A C127 H12B 109.5 . .
C124 C127 H12C 109.5 . .
H12A C127 H12C 109.5 . .
H12B C127 H12C 109.5 . .
C136 C131 C132 118.6(5) . .
C136 C131 P1 121.8(4) . .
C132 C131 P1 119.6(4) . .
C133 C132 C131 119.8(5) . .
C133 C132 H132 120.1 . .
C131 C132 H132 120.1 . .
C134 C133 C132 121.5(5) . .
C134 C133 H133 119.3 . .
C132 C133 H133 119.3 . .
C133 C134 C135 118.0(5) . .
C133 C134 C137 120.9(5) . .
C135 C134 C137 121.0(5) . .
C134 C135 C136 121.6(5) . .
C134 C135 H135 119.2 . .
C136 C135 H135 119.2 . .
C131 C136 C135 120.4(5) . .
C131 C136 H136 119.8 . .
C135 C136 H136 119.8 . .
C134 C137 H13A 109.5 . .
C134 C137 H13B 109.5 . .
H13A C137 H13B 109.5 . .
C134 C137 H13C 109.5 . .
H13A C137 H13C 109.5 . .
H13B C137 H13C 109.5 . .
C221 P2 C231 112.9(2) . .
C221 P2 C211 98.15(19) . .
C231 P2 C211 104.35(19) . .
C221 P2 Pd1 116.43(15) . .
C231 P2 Pd1 111.31(15) . .
C211 P2 Pd1 112.38(13) . .
C212 C211 C216 118.5(4) . .
C212 C211 P2 123.3(4) . .
C216 C211 P2 118.2(3) . .
C211 C212 C213 120.2(5) . .
C211 C212 H212 119.9 . .
C213 C212 H212 119.9 . .
C214 C213 C212 121.2(5) . .
C214 C213 H213 119.4 . .
C212 C213 H213 119.4 . .
C213 C214 C215 118.3(5) . .
C213 C214 C217 121.7(5) . .
C215 C214 C217 119.9(5) . .
C216 C215 C214 120.6(5) . .
C216 C215 H215 119.7 . .
C214 C215 H215 119.7 . .
C215 C216 C211 121.2(5) . .
C215 C216 H216 119.4 . .
C211 C216 H216 119.4 . .
C214 C217 H21A 109.5 . .
C214 C217 H21B 109.5 . .
H21A C217 H21B 109.5 . .
C214 C217 H21C 109.5 . .
H21A C217 H21C 109.5 . .
H21B C217 H21C 109.5 . .
C226 C221 C222 118.6(4) . .
C226 C221 P2 122.0(4) . .
C222 C221 P2 119.2(3) . .
C221 C222 C223 121.0(4) . .
C221 C222 H222 119.5 . .
C223 C222 H222 119.5 . .
C222 C223 C224 119.8(5) . .
C222 C223 H223 120.1 . .
C224 C223 H223 120.1 . .
C225 C224 C223 118.7(5) . .
C225 C224 C227 121.6(5) . .
C223 C224 C227 119.7(5) . .
C224 C225 C226 121.6(5) . .
C224 C225 H225 119.2 . .
C226 C225 H225 119.2 . .
C221 C226 C225 120.3(5) . .
C221 C226 H226 119.8 . .
C225 C226 H226 119.8 . .
C224 C227 H22A 109.5 . .
C224 C227 H22B 109.5 . .
H22A C227 H22B 109.5 . .
C224 C227 H22C 109.5 . .
H22A C227 H22C 109.5 . .
H22B C227 H22C 109.5 . .
C236 C231 C232 118.8(4) . .
C236 C231 P2 123.6(3) . .
C232 C231 P2 117.6(3) . .
C233 C232 C231 120.1(5) . .
C233 C232 H232 119.9 . .
C231 C232 H232 119.9 . .
C232 C233 C234 120.3(5) . .
C232 C233 H233 119.8 . .
C234 C233 H233 119.8 . .
C235 C234 C233 118.9(4) . .
C235 C234 C237 121.5(5) . .
C233 C234 C237 119.5(5) . .
C234 C235 C236 120.9(5) . .
C234 C235 H235 119.5 . .
C236 C235 H235 119.6 . .
C231 C236 C235 120.9(4) . .
C231 C236 H236 119.6 . .
C235 C236 H236 119.6 . .
C234 C237 H23A 109.5 . .
C234 C237 H23B 109.5 . .
H23A C237 H23B 109.5 . .
C234 C237 H23C 109.5 . .
H23A C237 H23C 109.5 . .
H23B C237 H23C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C11 1.492(7) .
C1 B3 1.596(7) .
C1 B4 1.600(7) .
C1 B5 1.616(7) .
C1 B2 1.617(7) .
C11 C12 1.374(8) .
C11 C16 1.387(7) .
C12 C13 1.407(8) .
C12 H12 0.9500 .
C13 C14 1.364(9) .
C13 H13 0.9500 .
C14 C15 1.368(8) .
C14 H14 0.9500 .
C15 C16 1.395(7) .
C15 H15 0.9500 .
C16 H16 0.9500 .
B2 B7 1.814(8) .
B2 B3 1.815(8) .
B2 B6 1.820(8) .
B2 B5 1.844(8) .
B2 H2 1.1200 .
B3 B7 1.811(7) .
B3 B8 1.826(7) .
B3 B4 1.843(8) .
B3 H3 1.1200 .
B4 B8 1.832(7) .
B4 B9 1.835(8) .
B4 B5 1.838(8) .
B4 H4 1.1200 .
B5 B9 1.807(8) .
B5 B6 1.816(8) .
B5 H5 1.1200 .
B6 C61 1.583(7) .
B6 B10 1.683(8) .
B6 B9 1.850(8) .
B6 B7 1.908(8) .
C61 C66 1.321(8) .
C61 C62 1.393(10) .
C62 C63 1.414(11) .
C62 H62 0.9500 .
C63 C64 1.369(10) .
C63 H63 0.9500 .
C64 C65 1.326(9) .
C64 C67 1.518(8) .
C65 C66 1.382(9) .
C65 H65 0.9500 .
C66 H66 0.9500 .
C67 H67A 0.9801 .
C67 H67B 0.9801 .
C67 H67C 0.9801 .
B7 C71 1.583(7) .
B7 B10 1.705(8) .
B7 B8 1.873(8) .
C71 C76 1.381(7) .
C71 C72 1.388(7) .
C72 C73 1.387(8) .
C72 H72 0.9500 .
C73 C74 1.378(10) .
C73 H73 0.9500 .
C74 C75 1.370(9) .
C74 C77 1.523(8) .
C75 C76 1.403(8) .
C75 H75 0.9500 .
C76 H76 0.9500 .
C77 H77A 0.9800 .
C77 H77B 0.9800 .
C77 H77C 0.9800 .
B8 C81 1.587(7) .
B8 B10 1.689(7) .
B8 B9 1.892(8) .
C81 C82 1.383(7) .
C81 C86 1.411(7) .
C82 C83 1.390(8) .
C82 H82 0.9500 .
C83 C84 1.396(9) .
C83 H83 0.9500 .
C84 C85 1.387(8) .
C84 C87 1.526(8) .
C85 C86 1.383(8) .
C85 H85 0.9500 .
C86 H86 0.9500 .
C87 H87A 0.9800 .
C87 H87B 0.9800 .
C87 H87C 0.9800 .
B9 C91 1.589(7) .
B9 B10 1.700(8) .
C91 C92 1.381(7) .
C91 C96 1.382(7) .
C92 C93 1.394(7) .
C92 H92 0.9500 .
C93 C94 1.365(8) .
C93 H93 0.9500 .
C94 C95 1.372(9) .
C94 C97 1.523(8) .
C95 C96 1.388(8) .
C95 H95 0.9500 .
C96 H96 0.9500 .
C97 H97A 0.9800 .
C97 H97B 0.9800 .
C97 H97C 0.9800 .
B10 I10 2.179(6) .
Pd1 P2 2.2889(12) .
Pd1 P1 2.3141(12) .
Pd1 I1 2.6180(5) .
Pd1 Cl1 2.6261(5) 3_566
Pd1 I1 2.6261(5) 3_566
I1 Pd1 2.6261(5) 3_566
P1 C121 1.809(5) .
P1 C131 1.813(5) .
P1 C111 1.841(5) .
C111 C112 1.366(7) .
C111 C116 1.383(7) .
C112 C113 1.378(8) .
C112 H112 0.9500 .
C113 C114 1.369(9) .
C113 H113 0.9500 .
C114 C115 1.365(9) .
C114 C117 1.515(8) .
C115 C116 1.374(8) .
C115 H115 0.9500 .
C116 H116 0.9500 .
C117 H11A 0.9800 .
C117 H11B 0.9800 .
C117 H11C 0.9800 .
C121 C122 1.374(8) .
C121 C126 1.391(8) .
C122 C123 1.392(9) .
C122 H122 0.9500 .
C123 C124 1.405(11) .
C123 H123 0.9500 .
C124 C125 1.370(11) .
C124 C127 1.502(11) .
C125 C126 1.380(9) .
C125 H125 0.9500 .
C126 H126 0.9500 .
C127 H12A 0.9800 .
C127 H12B 0.9800 .
C127 H12C 0.9800 .
C131 C136 1.383(7) .
C131 C132 1.407(6) .
C132 C133 1.394(7) .
C132 H132 0.9500 .
C133 C134 1.381(7) .
C133 H133 0.9500 .
C134 C135 1.385(8) .
C134 C137 1.510(8) .
C135 C136 1.389(8) .
C135 H135 0.9500 .
C136 H136 0.9500 .
C137 H13A 0.9800 .
C137 H13B 0.9800 .
C137 H13C 0.9800 .
P2 C221 1.807(5) .
P2 C231 1.808(4) .
P2 C211 1.829(4) .
C211 C212 1.386(7) .
C211 C216 1.399(6) .
C212 C213 1.388(7) .
C212 H212 0.9500 .
C213 C214 1.381(8) .
C213 H213 0.9500 .
C214 C215 1.402(8) .
C214 C217 1.512(7) .
C215 C216 1.363(7) .
C215 H215 0.9500 .
C216 H216 0.9500 .
C217 H21A 0.9800 .
C217 H21B 0.9800 .
C217 H21C 0.9800 .
C221 C226 1.383(6) .
C221 C222 1.390(6) .
C222 C223 1.393(7) .
C222 H222 0.9500 .
C223 C224 1.397(7) .
C223 H223 0.9500 .
C224 C225 1.373(7) .
C224 C227 1.515(7) .
C225 C226 1.385(7) .
C225 H225 0.9500 .
C226 H226 0.9500 .
C227 H22A 0.9800 .
C227 H22B 0.9800 .
C227 H22C 0.9800 .
C231 C236 1.377(6) .
C231 C232 1.404(7) .
C232 C233 1.397(7) .
C232 H232 0.9500 .
C233 C234 1.398(8) .
C233 H233 0.9500 .
C234 C235 1.377(7) .
C234 C237 1.518(7) .
C235 C236 1.394(6) .
C235 H235 0.9500 .
C236 H236 0.9500 .
C237 H23A 0.9800 .
C237 H23B 0.9800 .
C237 H23C 0.9800 .
