#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:48:13 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179597 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/61/4506120.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_4506120
loop_
_publ_author_name
'Cai, Zhengguo'
'Shen, Zhongliang'
'Zhou, Xiaoyuan'
'Jordan, Richard F.'
_publ_section_title
;
 Enhancement of Chain Growth and Chain Transfer Rates in Ethylene
 Polymerization by (Phosphine-sulfonate)PdMe Catalysts by Binding of
 B(C6F5)3to the Sulfonate Group
;
_journal_issue                   6
_journal_name_full               'ACS Catalysis'
_journal_page_first              1187
_journal_paper_doi               10.1021/cs300147c
_journal_volume                  2
_journal_year                    2012
_chemical_formula_sum            'C72 H102 O6 P2 Pd2 S2'
_chemical_formula_weight         1402.40
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_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                 131.536(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.934(4)
_cell_length_b                   10.371(2)
_cell_length_c                   25.392(4)
_cell_measurement_reflns_used    1024
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      1.52
_cell_volume                     3535.2(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0539
_diffrn_reflns_av_sigmaI/netI    0.0593
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            33429
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    0.661
_exptl_absorpt_correction_T_max  0.9740
_exptl_absorpt_correction_T_min  0.8791
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
absorption corrections were made based on correspondance of
equivalent intensities usingprogram SADABS (G. Sheldrick, Bruker 
Analytical X-ray Systems, Madison, WI)
;
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.935
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.946
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         6252
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.946
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0377
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0437P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0859
_refine_ls_wR_factor_ref         0.0892
_reflns_number_gt                4857
_reflns_number_total             6252
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cs300147c_si_003.cif
_cod_data_source_block           cpd2b
_cod_original_cell_volume        3535.2(12)
_cod_original_sg_symbol_H-M      p21/c
_cod_database_code               4506120
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
Pd1 Pd 0.393061(19) 0.95368(3) 0.918979(14) 0.02004(9) Uani 1 1 d .
S1 S 0.59711(7) 0.82836(8) 0.97650(5) 0.0230(2) Uani 1 1 d .
P1 P 0.35024(7) 0.79939(9) 0.84512(5) 0.0198(2) Uani 1 1 d .
O1 O 0.55121(16) 0.8998(2) 1.00082(11) 0.0217(5) Uani 1 1 d .
O2 O 0.70082(17) 0.8062(2) 1.03413(13) 0.0305(6) Uani 1 1 d .
O3 O 0.56870(18) 0.8885(2) 0.91452(12) 0.0293(6) Uani 1 1 d .
C1 C 0.2513(3) 1.0145(3) 0.85002(19) 0.0279(9) Uani 1 1 d .
H1A H 0.2162 0.9856 0.8653 0.042 Uiso 1 1 calc R
H1B H 0.2185 0.9786 0.8034 0.042 Uiso 1 1 calc R
H1C H 0.2499 1.1088 0.8476 0.042 Uiso 1 1 calc R
C2 C 0.5376(3) 0.6752(3) 0.94966(17) 0.0191(8) Uani 1 1 d .
C3 C 0.5961(3) 0.5676(3) 0.98357(18) 0.0253(9) Uani 1 1 d .
H3 H 0.6656 0.5771 1.0218 0.030 Uiso 1 1 calc R
C4 C 0.5545(3) 0.4453(4) 0.96247(18) 0.0269(9) Uani 1 1 d .
H4 H 0.5959 0.3720 0.9869 0.032 Uiso 1 1 calc R
C5 C 0.4544(3) 0.4285(3) 0.90673(19) 0.0259(9) Uani 1 1 d .
C6 C 0.3952(3) 0.5375(3) 0.87319(18) 0.0236(8) Uani 1 1 d .
H6 H 0.3255 0.5269 0.8355 0.028 Uiso 1 1 calc R
C7 C 0.4346(3) 0.6620(3) 0.89299(17) 0.0215(8) Uani 1 1 d .
C8 C 0.4060(3) 0.2981(3) 0.8817(2) 0.0339(10) Uani 1 1 d .
H8A H 0.3764 0.2854 0.8329 0.051 Uiso 1 1 calc R
H8B H 0.3539 0.2926 0.8842 0.051 Uiso 1 1 calc R
H8C H 0.4561 0.2312 0.9116 0.051 Uiso 1 1 calc R
C9 C 0.3499(2) 0.8322(3) 0.77486(17) 0.0195(8) Uani 1 1 d .
C10 C 0.3749(2) 0.7350(3) 0.75159(18) 0.0222(8) Uani 1 1 d .
H10 H 0.4049 0.6581 0.7784 0.027 Uiso 1 1 calc R
C11 C 0.3562(3) 0.7491(3) 0.68913(18) 0.0226(8) Uani 1 1 d .
C12 C 0.3141(3) 0.8635(3) 0.65263(18) 0.0258(8) Uani 1 1 d .
H12 H 0.3008 0.8738 0.6099 0.031 Uiso 1 1 calc R
C13 C 0.2899(3) 0.9647(3) 0.67519(18) 0.0239(8) Uani 1 1 d .
C14 C 0.3099(3) 0.9472(3) 0.73812(18) 0.0240(8) Uani 1 1 d .
H14 H 0.2959 1.0146 0.7558 0.029 Uiso 1 1 calc R
C15 C 0.3794(3) 0.6406(4) 0.66078(18) 0.0260(8) Uani 1 1 d .
C16 C 0.4243(4) 0.5200(4) 0.7086(2) 0.0539(13) Uani 1 1 d .
H16A H 0.4866 0.5435 0.7554 0.081 Uiso 1 1 calc R
H16B H 0.4378 0.4540 0.6882 0.081 Uiso 1 1 calc R
H16C H 0.3770 0.4861 0.7124 0.081 Uiso 1 1 calc R
C17 C 0.2845(3) 0.5976(5) 0.5893(2) 0.0562(13) Uani 1 1 d .
H17A H 0.2371 0.5662 0.5935 0.084 Uiso 1 1 calc R
H17B H 0.2998 0.5281 0.5715 0.084 Uiso 1 1 calc R
H17C H 0.2552 0.6705 0.5566 0.084 Uiso 1 1 calc R
C18 C 0.4548(4) 0.6867(5) 0.6567(3) 0.0614(14) Uani 1 1 d .
H18A H 0.4274 0.7596 0.6241 0.092 Uiso 1 1 calc R
H18B H 0.4710 0.6164 0.6399 0.092 Uiso 1 1 calc R
H18C H 0.5154 0.7140 0.7035 0.092 Uiso 1 1 calc R
C19 C 0.2362(3) 1.0849(4) 0.62890(19) 0.0290(9) Uani 1 1 d .
C20 C 0.1277(3) 1.0470(4) 0.5704(2) 0.0566(13) Uani 1 1 d .
H20A H 0.0999 1.0172 0.5909 0.085 Uiso 1 1 calc R
H20B H 0.1234 0.9775 0.5423 0.085 Uiso 1 1 calc R
H20C H 0.0898 1.1218 0.5402 0.085 Uiso 1 1 calc R
C21 C 0.2802(4) 1.1305(4) 0.5973(2) 0.0519(13) Uani 1 1 d .
H21A H 0.2734 1.0621 0.5677 0.078 Uiso 1 1 calc R
H21B H 0.3508 1.1512 0.6352 0.078 Uiso 1 1 calc R
H21C H 0.2445 1.2076 0.5686 0.078 Uiso 1 1 calc R
C22 C 0.2403(3) 1.1972(4) 0.6692(2) 0.0396(10) Uani 1 1 d .
H22A H 0.2097 1.2733 0.6386 0.059 Uiso 1 1 calc R
H22B H 0.3099 1.2162 0.7105 0.059 Uiso 1 1 calc R
H22C H 0.2041 1.1747 0.6844 0.059 Uiso 1 1 calc R
C23 C 0.2285(2) 0.7269(3) 0.79883(17) 0.0210(8) Uani 1 1 d .
C24 C 0.1675(2) 0.6927(3) 0.72852(18) 0.0229(8) Uani 1 1 d .
H24 H 0.1881 0.7115 0.7032 0.027 Uiso 1 1 calc R
C25 C 0.0764(3) 0.6313(3) 0.69420(18) 0.0258(8) Uani 1 1 d .
C26 C 0.0486(3) 0.6072(3) 0.73239(19) 0.0268(9) Uani 1 1 d .
H26 H -0.0137 0.5666 0.7095 0.032 Uiso 1 1 calc R
C27 C 0.1082(3) 0.6400(3) 0.80377(18) 0.0243(8) Uani 1 1 d .
C28 C 0.1980(3) 0.7011(3) 0.83602(18) 0.0238(8) Uani 1 1 d .
H28 H 0.2393 0.7258 0.8840 0.029 Uiso 1 1 calc R
C29 C 0.0139(3) 0.5898(4) 0.61713(19) 0.0300(9) Uani 1 1 d .
C30 C 0.0693(3) 0.4818(4) 0.6147(2) 0.0370(10) Uani 1 1 d .
H30A H 0.0799 0.4098 0.6440 0.055 Uiso 1 1 calc R
H30B H 0.1339 0.5139 0.6325 0.055 Uiso 1 1 calc R
H30C H 0.0298 0.4523 0.5661 0.055 Uiso 1 1 calc R
C31 C 0.0019(3) 0.7016(4) 0.5734(2) 0.0492(12) Uani 1 1 d .
H31A H -0.0389 0.6742 0.5243 0.074 Uiso 1 1 calc R
H31B H 0.0676 0.7290 0.5915 0.074 Uiso 1 1 calc R
H31C H -0.0307 0.7738 0.5760 0.074 Uiso 1 1 calc R
C32 C -0.0887(3) 0.5433(5) 0.5848(2) 0.0510(12) Uani 1 1 d .
H32A H -0.1254 0.6141 0.5842 0.077 Uiso 1 1 calc R
H32B H -0.0823 0.4716 0.6127 0.077 Uiso 1 1 calc R
H32C H -0.1247 0.5141 0.5366 0.077 Uiso 1 1 calc R
C33 C 0.0697(3) 0.6106(4) 0.8411(2) 0.0328(9) Uani 1 1 d .
C34 C -0.0262(3) 0.6863(4) 0.8053(2) 0.0435(11) Uani 1 1 d .
H34A H -0.0754 0.6621 0.7555 0.065 Uiso 1 1 calc R
H34B H -0.0123 0.7788 0.8093 0.065 Uiso 1 1 calc R
H34C H -0.0524 0.6664 0.8281 0.065 Uiso 1 1 calc R
C35 C 0.0489(4) 0.4660(4) 0.8367(2) 0.0513(12) Uani 1 1 d .
H35A H 0.0012 0.4393 0.7873 0.077 Uiso 1 1 calc R
H35B H 0.0210 0.4483 0.8586 0.077 Uiso 1 1 calc R
H35C H 0.1112 0.4178 0.8615 0.077 Uiso 1 1 calc R
C36 C 0.1447(3) 0.6491(4) 0.91907(19) 0.0384(10) Uani 1 1 d .
H36A H 0.1164 0.6310 0.9406 0.058 Uiso 1 1 calc R
H36B H 0.1595 0.7414 0.9231 0.058 Uiso 1 1 calc R
H36C H 0.2063 0.5995 0.9434 0.058 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'
O O 0.0106 0.0060 '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'
S S 0.1246 0.1234 '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
C1 Pd1 O1 97.31(12) . 3_677
C1 Pd1 P1 87.71(11) . .
O1 Pd1 P1 174.97(6) 3_677 .
C1 Pd1 O1 175.16(12) . .
O1 Pd1 O1 77.86(9) 3_677 .
P1 Pd1 O1 97.12(6) . .
O2 S1 O3 117.83(15) . .
O2 S1 O1 110.63(14) . .
O3 S1 O1 109.97(14) . .
O2 S1 C2 106.96(16) . .
O3 S1 C2 106.34(15) . .
O1 S1 C2 104.07(14) . .
C9 P1 C23 102.83(16) . .
C9 P1 C7 105.14(15) . .
C23 P1 C7 102.50(16) . .
C9 P1 Pd1 118.57(11) . .
C23 P1 Pd1 116.51(11) . .
C7 P1 Pd1 109.58(11) . .
S1 O1 Pd1 133.39(13) . 3_677
S1 O1 Pd1 116.63(12) . .
Pd1 O1 Pd1 102.14(9) 3_677 .
C3 C2 C7 120.1(3) . .
C3 C2 S1 118.0(3) . .
C7 C2 S1 121.8(3) . .
C2 C3 C4 120.6(3) . .
C5 C4 C3 121.0(3) . .
C4 C5 C6 118.3(3) . .
C4 C5 C8 123.0(3) . .
C6 C5 C8 118.7(3) . .
C5 C6 C7 122.2(3) . .
C6 C7 C2 117.8(3) . .
C6 C7 P1 118.8(3) . .
C2 C7 P1 123.3(3) . .
C10 C9 C14 120.6(3) . .
C10 C9 P1 119.5(3) . .
C14 C9 P1 119.1(3) . .
C9 C10 C11 120.5(3) . .
C12 C11 C10 117.6(3) . .
C12 C11 C15 120.9(3) . .
C10 C11 C15 121.5(3) . .
C11 C12 C13 123.5(3) . .
C12 C13 C14 117.2(3) . .
C12 C13 C19 120.3(3) . .
C14 C13 C19 122.3(3) . .
C9 C14 C13 120.5(3) . .
C18 C15 C17 111.0(4) . .
C18 C15 C11 109.6(3) . .
C17 C15 C11 109.9(3) . .
C18 C15 C16 106.7(3) . .
C17 C15 C16 106.8(3) . .
C11 C15 C16 112.8(3) . .
C22 C19 C20 108.5(3) . .
C22 C19 C21 107.7(3) . .
C20 C19 C21 109.8(3) . .
C22 C19 C13 112.4(3) . .
C20 C19 C13 106.5(3) . .
C21 C19 C13 111.9(3) . .
C24 C23 C28 119.6(3) . .
C24 C23 P1 121.5(3) . .
C28 C23 P1 118.9(3) . .
C23 C24 C25 121.3(3) . .
C26 C25 C24 117.7(3) . .
C26 C25 C29 123.2(3) . .
C24 C25 C29 119.1(3) . .
C25 C26 C27 122.9(3) . .
C28 C27 C26 117.8(3) . .
C28 C27 C33 123.4(3) . .
C26 C27 C33 118.8(3) . .
C27 C28 C23 120.8(3) . .
C32 C29 C31 108.4(3) . .
C32 C29 C30 109.5(3) . .
C31 C29 C30 108.1(3) . .
C32 C29 C25 112.2(3) . .
C31 C29 C25 110.4(3) . .
C30 C29 C25 108.2(3) . .
C34 C33 C27 108.8(3) . .
C34 C33 C35 109.6(3) . .
C27 C33 C35 109.8(3) . .
C34 C33 C36 108.2(3) . .
C27 C33 C36 112.2(3) . .
C35 C33 C36 108.1(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 C1 2.005(3) .
Pd1 O1 2.181(2) 3_677
Pd1 P1 2.1812(10) .
Pd1 O1 2.204(2) .
S1 O2 1.430(3) .
S1 O3 1.436(2) .
S1 O1 1.511(2) .
S1 C2 1.778(3) .
P1 C9 1.812(3) .
P1 C23 1.819(3) .
P1 C7 1.832(3) .
O1 Pd1 2.181(2) 3_677
C2 C3 1.375(5) .
C2 C7 1.405(5) .
C3 C4 1.386(5) .
C4 C5 1.374(5) .
C5 C6 1.390(5) .
C5 C8 1.501(5) .
C6 C7 1.396(5) .
C9 C10 1.384(5) .
C9 C14 1.385(5) .
C10 C11 1.395(4) .
C11 C12 1.382(5) .
C11 C15 1.534(5) .
C12 C13 1.395(5) .
C13 C14 1.398(5) .
C13 C19 1.537(5) .
C15 C18 1.502(5) .
C15 C17 1.514(5) .
C15 C16 1.546(5) .
C19 C22 1.519(5) .
C19 C20 1.521(5) .
C19 C21 1.527(5) .
C23 C24 1.385(5) .
C23 C28 1.396(5) .
C24 C25 1.395(5) .
C25 C26 1.376(5) .
C25 C29 1.537(5) .
C26 C27 1.405(5) .
C27 C28 1.384(5) .
C27 C33 1.529(5) .
C29 C32 1.513(5) .
C29 C31 1.520(5) .
C29 C30 1.525(5) .
C33 C34 1.525(5) .
C33 C35 1.532(5) .
C33 C36 1.535(5) .
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_4
C1 Pd1 P1 C9 85.13(17) . .
O1 Pd1 P1 C9 -95.19(14) . .
C1 Pd1 P1 C23 -38.52(17) . .
O1 Pd1 P1 C23 141.16(14) . .
C1 Pd1 P1 C7 -154.25(16) . .
O1 Pd1 P1 C7 25.43(13) . .
O2 S1 O1 Pd1 33.8(2) . 3_677
O3 S1 O1 Pd1 -98.1(2) . 3_677
C2 S1 O1 Pd1 148.35(18) . 3_677
O2 S1 O1 Pd1 176.69(14) . .
O3 S1 O1 Pd1 44.81(18) . .
C2 S1 O1 Pd1 -68.75(17) . .
O1 Pd1 O1 S1 -153.4(2) 3_677 .
P1 Pd1 O1 S1 27.01(14) . .
O1 Pd1 O1 Pd1 0.0 3_677 3_677
P1 Pd1 O1 Pd1 -179.63(7) . 3_677
O2 S1 C2 C3 -2.6(3) . .
O3 S1 C2 C3 124.2(3) . .
O1 S1 C2 C3 -119.7(3) . .
O2 S1 C2 C7 -179.0(3) . .
O3 S1 C2 C7 -52.3(3) . .
O1 S1 C2 C7 63.8(3) . .
C7 C2 C3 C4 0.0(5) . .
S1 C2 C3 C4 -176.6(3) . .
C2 C3 C4 C5 0.9(5) . .
C3 C4 C5 C6 -1.8(5) . .
C3 C4 C5 C8 179.7(3) . .
C4 C5 C6 C7 1.9(5) . .
C8 C5 C6 C7 -179.5(3) . .
C5 C6 C7 C2 -1.1(5) . .
C5 C6 C7 P1 179.7(3) . .
C3 C2 C7 C6 0.2(5) . .
S1 C2 C7 C6 176.6(2) . .
C3 C2 C7 P1 179.3(3) . .
S1 C2 C7 P1 -4.3(4) . .
C9 P1 C7 C6 -91.5(3) . .
C23 P1 C7 C6 15.6(3) . .
Pd1 P1 C7 C6 140.0(2) . .
C9 P1 C7 C2 89.3(3) . .
C23 P1 C7 C2 -163.5(3) . .
Pd1 P1 C7 C2 -39.1(3) . .
C23 P1 C9 C10 -83.4(3) . .
C7 P1 C9 C10 23.5(3) . .
Pd1 P1 C9 C10 146.4(2) . .
C23 P1 C9 C14 86.5(3) . .
C7 P1 C9 C14 -166.5(3) . .
Pd1 P1 C9 C14 -43.6(3) . .
C14 C9 C10 C11 -2.7(5) . .
P1 C9 C10 C11 167.1(3) . .
C9 C10 C11 C12 1.2(5) . .
C9 C10 C11 C15 -177.5(3) . .
C10 C11 C12 C13 0.3(5) . .
C15 C11 C12 C13 178.9(3) . .
C11 C12 C13 C14 -0.1(5) . .
C11 C12 C13 C19 -175.5(3) . .
C10 C9 C14 C13 2.9(5) . .
P1 C9 C14 C13 -167.0(3) . .
C12 C13 C14 C9 -1.4(5) . .
C19 C13 C14 C9 173.8(3) . .
C12 C11 C15 C18 62.4(5) . .
C10 C11 C15 C18 -118.9(4) . .
C12 C11 C15 C17 -59.8(5) . .
C10 C11 C15 C17 118.8(4) . .
C12 C11 C15 C16 -178.9(3) . .
C10 C11 C15 C16 -0.3(5) . .
C12 C13 C19 C22 -165.0(3) . .
C14 C13 C19 C22 19.9(5) . .
C12 C13 C19 C20 76.4(4) . .
C14 C13 C19 C20 -98.8(4) . .
C12 C13 C19 C21 -43.6(5) . .
C14 C13 C19 C21 141.3(4) . .
C9 P1 C23 C24 9.1(3) . .
C7 P1 C23 C24 -99.8(3) . .
Pd1 P1 C23 C24 140.6(3) . .
C9 P1 C23 C28 -173.2(3) . .
C7 P1 C23 C28 77.8(3) . .
Pd1 P1 C23 C28 -41.8(3) . .
C28 C23 C24 C25 -0.9(5) . .
P1 C23 C24 C25 176.8(3) . .
C23 C24 C25 C26 0.8(5) . .
C23 C24 C25 C29 -177.1(3) . .
C24 C25 C26 C27 -0.9(5) . .
C29 C25 C26 C27 176.9(3) . .
C25 C26 C27 C28 1.1(5) . .
C25 C26 C27 C33 179.2(3) . .
C26 C27 C28 C23 -1.1(5) . .
C33 C27 C28 C23 -179.1(3) . .
C24 C23 C28 C27 1.0(5) . .
P1 C23 C28 C27 -176.6(3) . .
C26 C25 C29 C32 10.8(5) . .
C24 C25 C29 C32 -171.4(3) . .
C26 C25 C29 C31 131.7(4) . .
C24 C25 C29 C31 -50.5(5) . .
C26 C25 C29 C30 -110.1(4) . .
C24 C25 C29 C30 67.7(4) . .
C28 C27 C33 C34 116.2(4) . .
C26 C27 C33 C34 -61.8(4) . .
C28 C27 C33 C35 -123.8(4) . .
C26 C27 C33 C35 58.3(5) . .
C28 C27 C33 C36 -3.5(5) . .
C26 C27 C33 C36 178.5(3) . .
