#------------------------------------------------------------------------------
#$Date: 2019-07-08 12:14:57 +0300 (Mon, 08 Jul 2019) $
#$Revision: 216830 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/20/1552021.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_1552021
loop_
_publ_author_name
'Beatrice S. L. Collins'
'Jos C. M. Kistemaker'
'Edwin Otten'
'Ben L. Feringa'
_publ_section_title
;
 A chemically powered unidirectional rotary molecular motor based on a
 palladium redox cycle
;
_journal_name_full               'Nature Chemistry'
_journal_page_first              860
_journal_page_last               866
_journal_paper_doi               10.1038/nchem.2543
_journal_volume                  8
_journal_year                    2016
_chemical_formula_sum            'C37 H47 Br F O P Pd S'
_chemical_formula_weight         776.08
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 92.257(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.7048(8)
_cell_length_b                   10.2381(8)
_cell_length_c                   30.816(2)
_cell_measurement_reflns_used    9969
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.66
_cell_measurement_theta_min      2.85
_cell_volume                     3374.7(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    SHELXT
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0750
_diffrn_reflns_av_unetI/netI     0.0438
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            60975
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.750
_diffrn_reflns_theta_min         2.850
_exptl_absorpt_coefficient_mu    1.878
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6618
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1592
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.802
_refine_diff_density_min         -1.015
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.232
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         6419
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.232
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0557
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+20.9577P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0965
_refine_ls_wR_factor_ref         0.1010
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5332
_reflns_number_total             6419
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            nchem.2543-s2.cif
_cod_data_source_block           mo_molan381_0m_a
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1552021
_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   0.705
_shelx_estimated_absorpt_t_max   0.981
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_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
Pd1 Pd 0.21086(4) 0.72819(4) 0.66100(2) 0.01225(10) Uani 1 1 d . . . . .
Br1 Br -0.00095(5) 0.74679(5) 0.69189(2) 0.01951(14) Uani 1 1 d . . . . .
S1 S 0.30613(12) 0.84796(12) 0.71880(4) 0.0145(3) Uani 1 1 d . . . . .
P1 P 0.13432(13) 0.65503(12) 0.59453(4) 0.0116(3) Uani 1 1 d . . . . .
F1 F 0.5359(3) 1.0325(3) 0.58992(10) 0.0281(8) Uani 1 1 d . . . . .
O1 O 0.2361(4) 0.9069(4) 0.75419(12) 0.0191(8) Uani 1 1 d . . . . .
C1 C 0.4736(5) 0.8122(5) 0.64216(16) 0.0146(11) Uani 1 1 d . . . . .
C2 C 0.3908(5) 0.7054(5) 0.64404(15) 0.0138(11) Uani 1 1 d . . . . .
C3 C 0.4400(5) 0.5799(5) 0.64121(17) 0.0169(12) Uani 1 1 d . . . . .
H3 H 0.3853 0.5069 0.6413 0.020 Uiso 1 1 calc R U . . .
C4 C 0.5675(5) 0.5597(6) 0.63820(18) 0.0234(13) Uani 1 1 d . . . . .
H4 H 0.5993 0.4732 0.6367 0.028 Uiso 1 1 calc R U . . .
C5 C 0.6482(5) 0.6639(6) 0.63740(18) 0.0237(13) Uani 1 1 d . . . . .
H5 H 0.7356 0.6495 0.6361 0.028 Uiso 1 1 calc R U . . .
C6 C 0.6020(5) 0.7898(6) 0.63852(17) 0.0206(12) Uani 1 1 d . . . . .
H6 H 0.6576 0.8618 0.6368 0.025 Uiso 1 1 calc R U . . .
C7 C 0.4335(5) 0.9479(5) 0.65045(17) 0.0158(11) Uani 1 1 d . . . . .
C8 C 0.4718(5) 1.0553(5) 0.62658(17) 0.0188(12) Uani 1 1 d . . . . .
C9 C 0.4495(5) 1.1831(5) 0.63794(17) 0.0178(12) Uani 1 1 d . . . . .
H9 H 0.4767 1.2528 0.6203 0.021 Uiso 1 1 calc R U . . .
C10 C 0.3871(5) 1.2084(5) 0.67540(17) 0.0200(12) Uani 1 1 d . . . . .
H10 H 0.3742 1.2959 0.6844 0.024 Uiso 1 1 calc R U . . .
C11 C 0.3437(5) 1.1061(5) 0.69961(17) 0.0160(11) Uani 1 1 d . . . . .
H11 H 0.2985 1.1228 0.7250 0.019 Uiso 1 1 calc R U . . .
C12 C 0.3658(5) 0.9801(5) 0.68698(16) 0.0151(11) Uani 1 1 d . . . . .
C13 C 0.4484(5) 0.7828(5) 0.74122(16) 0.0175(12) Uani 1 1 d . . . . .
C14 C 0.4604(5) 0.6496(5) 0.74517(16) 0.0168(12) Uani 1 1 d . . . . .
H14 H 0.3945 0.5939 0.7351 0.020 Uiso 1 1 calc R U . . .
C15 C 0.5697(5) 0.5963(5) 0.76401(17) 0.0198(12) Uani 1 1 d . . . . .
H15 H 0.5774 0.5044 0.7672 0.024 Uiso 1 1 calc R U . . .
C16 C 0.6667(5) 0.6771(6) 0.77801(18) 0.0224(13) Uani 1 1 d . . . . .
C17 C 0.6528(6) 0.8118(6) 0.77393(18) 0.0238(13) Uani 1 1 d . . . . .
H17 H 0.7191 0.8678 0.7834 0.029 Uiso 1 1 calc R U . . .
C18 C 0.5429(5) 0.8653(5) 0.75609(17) 0.0186(12) Uani 1 1 d . . . . .
H18 H 0.5330 0.9573 0.7541 0.022 Uiso 1 1 calc R U . . .
C19 C 0.7841(6) 0.6212(7) 0.7986(2) 0.0350(16) Uani 1 1 d . . . . .
H19A H 0.8567 0.6587 0.7847 0.052 Uiso 1 1 calc R U . . .
H19B H 0.7841 0.5262 0.7948 0.052 Uiso 1 1 calc R U . . .
H19C H 0.7883 0.6424 0.8296 0.052 Uiso 1 1 calc R U . . .
C20 C 0.0745(5) 0.4852(5) 0.59306(17) 0.0133(11) Uani 1 1 d . . . . .
H20 H 0.0492 0.4658 0.5621 0.016 Uiso 1 1 calc R U . . .
C21 C -0.0419(5) 0.4668(5) 0.61967(18) 0.0174(12) Uani 1 1 d . . . . .
H21A H -0.0220 0.4905 0.6503 0.021 Uiso 1 1 calc R U . . .
H21B H -0.1089 0.5259 0.6085 0.021 Uiso 1 1 calc R U . . .
C22 C -0.0885(5) 0.3257(5) 0.61746(18) 0.0187(12) Uani 1 1 d . . . . .
H22A H -0.1608 0.3158 0.6363 0.022 Uiso 1 1 calc R U . . .
H22B H -0.1171 0.3051 0.5873 0.022 Uiso 1 1 calc R U . . .
C23 C 0.0137(5) 0.2304(5) 0.63198(16) 0.0185(11) Uani 1 1 d . . . . .
H23A H 0.0396 0.2478 0.6626 0.022 Uiso 1 1 calc R U . . .
H23B H -0.0186 0.1399 0.6300 0.022 Uiso 1 1 calc R U . . .
C24 C 0.1251(5) 0.2453(5) 0.60342(17) 0.0184(12) Uani 1 1 d . . . . .
H24A H 0.0997 0.2254 0.5729 0.022 Uiso 1 1 calc R U . . .
H24B H 0.1915 0.1829 0.6128 0.022 Uiso 1 1 calc R U . . .
C25 C 0.1758(5) 0.3856(5) 0.60661(17) 0.0166(11) Uani 1 1 d . . . . .
H25A H 0.2057 0.4034 0.6368 0.020 Uiso 1 1 calc R U . . .
H25B H 0.2477 0.3948 0.5876 0.020 Uiso 1 1 calc R U . . .
C26 C -0.0051(5) 0.7509(5) 0.57701(16) 0.0161(11) Uani 1 1 d . . . . .
H26 H -0.0674 0.7341 0.5997 0.019 Uiso 1 1 calc R U . . .
C27 C -0.0702(5) 0.7072(5) 0.53427(17) 0.0219(13) Uani 1 1 d . . . . .
H27A H -0.0180 0.7311 0.5097 0.026 Uiso 1 1 calc R U . . .
H27B H -0.0799 0.6110 0.5343 0.026 Uiso 1 1 calc R U . . .
C28 C -0.1980(5) 0.7712(6) 0.52843(18) 0.0231(12) Uani 1 1 d . . . . .
H28A H -0.2383 0.7428 0.5006 0.028 Uiso 1 1 calc R U . . .
H28B H -0.2517 0.7436 0.5522 0.028 Uiso 1 1 calc R U . . .
C29 C -0.1850(5) 0.9183(5) 0.52876(19) 0.0226(13) Uani 1 1 d . . . . .
H29A H -0.2691 0.9585 0.5268 0.027 Uiso 1 1 calc R U . . .
H29B H -0.1392 0.9463 0.5031 0.027 Uiso 1 1 calc R U . . .
C30 C -0.1153(5) 0.9664(5) 0.5699(2) 0.0242(13) Uani 1 1 d . . . . .
H30A H -0.1667 0.9488 0.5953 0.029 Uiso 1 1 calc R U . . .
H30B H -0.1032 1.0621 0.5680 0.029 Uiso 1 1 calc R U . . .
C31 C 0.0125(5) 0.9001(5) 0.5770(2) 0.0208(12) Uani 1 1 d . . . . .
H31A H 0.0518 0.9285 0.6050 0.025 Uiso 1 1 calc R U . . .
H31B H 0.0681 0.9255 0.5535 0.025 Uiso 1 1 calc R U . . .
C32 C 0.2517(5) 0.6564(5) 0.55233(16) 0.0152(11) Uani 1 1 d . . . . .
H32 H 0.3258 0.6096 0.5656 0.018 Uiso 1 1 calc R U . . .
C33 C 0.2997(5) 0.7944(5) 0.54188(17) 0.0191(12) Uani 1 1 d . . . . .
H33A H 0.2346 0.8428 0.5248 0.023 Uiso 1 1 calc R U . . .
H33B H 0.3178 0.8429 0.5692 0.023 Uiso 1 1 calc R U . . .
C34 C 0.4191(5) 0.7845(6) 0.51591(18) 0.0259(13) Uani 1 1 d . . . . .
H34A H 0.4478 0.8733 0.5083 0.031 Uiso 1 1 calc R U . . .
H34B H 0.4860 0.7422 0.5340 0.031 Uiso 1 1 calc R U . . .
C35 C 0.3951(6) 0.7053(6) 0.47440(18) 0.0271(14) Uani 1 1 d . . . . .
H35A H 0.3386 0.7553 0.4544 0.032 Uiso 1 1 calc R U . . .
H35B H 0.4752 0.6926 0.4600 0.032 Uiso 1 1 calc R U . . .
C36 C 0.3374(5) 0.5730(6) 0.48271(19) 0.0244(13) Uani 1 1 d . . . . .
H36A H 0.3997 0.5167 0.4982 0.029 Uiso 1 1 calc R U . . .
H36B H 0.3146 0.5309 0.4546 0.029 Uiso 1 1 calc R U . . .
C37 C 0.2209(5) 0.5839(6) 0.50967(16) 0.0189(12) Uani 1 1 d . . . . .
H37A H 0.1891 0.4955 0.5161 0.023 Uiso 1 1 calc R U . . .
H37B H 0.1546 0.6316 0.4929 0.023 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 0.0033 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'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'
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
C2 Pd1 P1 92.38(14) . .
C2 Pd1 S1 82.41(14) . .
P1 Pd1 S1 165.63(5) . .
C2 Pd1 Br1 172.30(13) . .
P1 Pd1 Br1 93.85(4) . .
S1 Pd1 Br1 92.55(4) . .
O1 S1 C13 108.6(2) . .
O1 S1 C12 107.2(2) . .
C13 S1 C12 100.2(2) . .
O1 S1 Pd1 123.55(17) . .
C13 S1 Pd1 115.89(19) . .
C12 S1 Pd1 97.55(17) . .
C32 P1 C26 110.8(2) . .
C32 P1 C20 103.5(2) . .
C26 P1 C20 102.5(2) . .
C32 P1 Pd1 113.38(17) . .
C26 P1 Pd1 110.00(17) . .
C20 P1 Pd1 115.96(17) . .
C6 C1 C2 119.8(5) . .
C6 C1 C7 117.3(5) . .
C2 C1 C7 122.3(5) . .
C3 C2 C1 118.2(5) . .
C3 C2 Pd1 119.2(4) . .
C1 C2 Pd1 121.7(4) . .
C4 C3 C2 121.2(5) . .
C4 C3 H3 119.4 . .
C2 C3 H3 119.4 . .
C5 C4 C3 120.4(5) . .
C5 C4 H4 119.8 . .
C3 C4 H4 119.8 . .
C4 C5 C6 119.9(5) . .
C4 C5 H5 120.1 . .
C6 C5 H5 120.1 . .
C5 C6 C1 120.5(5) . .
C5 C6 H6 119.8 . .
C1 C6 H6 119.8 . .
C8 C7 C12 114.2(5) . .
C8 C7 C1 123.8(5) . .
C12 C7 C1 121.5(5) . .
F1 C8 C9 118.1(5) . .
F1 C8 C7 118.0(5) . .
C9 C8 C7 123.9(5) . .
C8 C9 C10 119.0(5) . .
C8 C9 H9 120.5 . .
C10 C9 H9 120.5 . .
C11 C10 C9 119.7(5) . .
C11 C10 H10 120.2 . .
C9 C10 H10 120.2 . .
C12 C11 C10 119.7(5) . .
C12 C11 H11 120.1 . .
C10 C11 H11 120.1 . .
C11 C12 C7 123.4(5) . .
C11 C12 S1 118.9(4) . .
C7 C12 S1 117.8(4) . .
C14 C13 C18 120.8(5) . .
C14 C13 S1 118.8(4) . .
C18 C13 S1 120.3(4) . .
C13 C14 C15 119.9(5) . .
C13 C14 H14 120.1 . .
C15 C14 H14 120.1 . .
C16 C15 C14 120.2(5) . .
C16 C15 H15 119.9 . .
C14 C15 H15 119.9 . .
C15 C16 C17 119.2(5) . .
C15 C16 C19 120.7(5) . .
C17 C16 C19 120.1(6) . .
C18 C17 C16 120.7(5) . .
C18 C17 H17 119.6 . .
C16 C17 H17 119.6 . .
C13 C18 C17 119.2(5) . .
C13 C18 H18 120.4 . .
C17 C18 H18 120.4 . .
C16 C19 H19A 109.5 . .
C16 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C16 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C21 C20 C25 110.7(4) . .
C21 C20 P1 113.0(3) . .
C25 C20 P1 112.2(4) . .
C21 C20 H20 106.8 . .
C25 C20 H20 106.8 . .
P1 C20 H20 106.8 . .
C22 C21 C20 111.3(4) . .
C22 C21 H21A 109.4 . .
C20 C21 H21A 109.4 . .
C22 C21 H21B 109.4 . .
C20 C21 H21B 109.4 . .
H21A C21 H21B 108.0 . .
C23 C22 C21 111.3(4) . .
C23 C22 H22A 109.4 . .
C21 C22 H22A 109.4 . .
C23 C22 H22B 109.4 . .
C21 C22 H22B 109.4 . .
H22A C22 H22B 108.0 . .
C24 C23 C22 109.7(4) . .
C24 C23 H23A 109.7 . .
C22 C23 H23A 109.7 . .
C24 C23 H23B 109.7 . .
C22 C23 H23B 109.7 . .
H23A C23 H23B 108.2 . .
C23 C24 C25 109.9(4) . .
C23 C24 H24A 109.7 . .
C25 C24 H24A 109.7 . .
C23 C24 H24B 109.7 . .
C25 C24 H24B 109.7 . .
H24A C24 H24B 108.2 . .
C20 C25 C24 111.1(4) . .
C20 C25 H25A 109.4 . .
C24 C25 H25A 109.4 . .
C20 C25 H25B 109.4 . .
C24 C25 H25B 109.4 . .
H25A C25 H25B 108.0 . .
C27 C26 C31 109.9(4) . .
C27 C26 P1 115.5(4) . .
C31 C26 P1 115.5(4) . .
C27 C26 H26 104.9 . .
C31 C26 H26 104.9 . .
P1 C26 H26 104.9 . .
C28 C27 C26 110.6(4) . .
C28 C27 H27A 109.5 . .
C26 C27 H27A 109.5 . .
C28 C27 H27B 109.5 . .
C26 C27 H27B 109.5 . .
H27A C27 H27B 108.1 . .
C29 C28 C27 110.3(5) . .
C29 C28 H28A 109.6 . .
C27 C28 H28A 109.6 . .
C29 C28 H28B 109.6 . .
C27 C28 H28B 109.6 . .
H28A C28 H28B 108.1 . .
C28 C29 C30 111.6(5) . .
C28 C29 H29A 109.3 . .
C30 C29 H29A 109.3 . .
C28 C29 H29B 109.3 . .
C30 C29 H29B 109.3 . .
H29A C29 H29B 108.0 . .
C29 C30 C31 112.2(5) . .
C29 C30 H30A 109.2 . .
C31 C30 H30A 109.2 . .
C29 C30 H30B 109.2 . .
C31 C30 H30B 109.2 . .
H30A C30 H30B 107.9 . .
C30 C31 C26 109.4(4) . .
C30 C31 H31A 109.8 . .
C26 C31 H31A 109.8 . .
C30 C31 H31B 109.8 . .
C26 C31 H31B 109.8 . .
H31A C31 H31B 108.2 . .
C37 C32 C33 109.1(4) . .
C37 C32 P1 118.1(4) . .
C33 C32 P1 113.3(4) . .
C37 C32 H32 105.0 . .
C33 C32 H32 105.0 . .
P1 C32 H32 105.0 . .
C34 C33 C32 109.8(4) . .
C34 C33 H33A 109.7 . .
C32 C33 H33A 109.7 . .
C34 C33 H33B 109.7 . .
C32 C33 H33B 109.7 . .
H33A C33 H33B 108.2 . .
C35 C34 C33 110.8(5) . .
C35 C34 H34A 109.5 . .
C33 C34 H34A 109.5 . .
C35 C34 H34B 109.5 . .
C33 C34 H34B 109.5 . .
H34A C34 H34B 108.1 . .
C36 C35 C34 112.9(5) . .
C36 C35 H35A 109.0 . .
C34 C35 H35A 109.0 . .
C36 C35 H35B 109.0 . .
C34 C35 H35B 109.0 . .
H35A C35 H35B 107.8 . .
C35 C36 C37 111.9(5) . .
C35 C36 H36A 109.2 . .
C37 C36 H36A 109.2 . .
C35 C36 H36B 109.2 . .
C37 C36 H36B 109.2 . .
H36A C36 H36B 107.9 . .
C36 C37 C32 110.4(4) . .
C36 C37 H37A 109.6 . .
C32 C37 H37A 109.6 . .
C36 C37 H37B 109.6 . .
C32 C37 H37B 109.6 . .
H37A C37 H37B 108.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 C2 2.029(5) .
Pd1 P1 2.3014(13) .
Pd1 S1 2.3606(13) .
Pd1 Br1 2.5007(7) .
S1 O1 1.476(4) .
S1 C13 1.777(5) .
S1 C12 1.803(5) .
P1 C32 1.844(5) .
P1 C26 1.849(5) .
P1 C20 1.853(5) .
F1 C8 1.365(6) .
C1 C6 1.402(7) .
C1 C2 1.410(7) .
C1 C7 1.480(7) .
C2 C3 1.393(7) .
C3 C4 1.387(8) .
C3 H3 0.9500 .
C4 C5 1.374(8) .
C4 H4 0.9500 .
C5 C6 1.382(8) .
C5 H5 0.9500 .
C6 H6 0.9500 .
C7 C8 1.394(7) .
C7 C12 1.402(7) .
C8 C9 1.377(8) .
C9 C10 1.381(8) .
C9 H9 0.9500 .
C10 C11 1.378(7) .
C10 H10 0.9500 .
C11 C12 1.370(7) .
C11 H11 0.9500 .
C13 C14 1.375(8) .
C13 C18 1.382(8) .
C14 C15 1.396(7) .
C14 H14 0.9500 .
C15 C16 1.383(8) .
C15 H15 0.9500 .
C16 C17 1.393(8) .
C16 C19 1.498(8) .
C17 C18 1.390(8) .
C17 H17 0.9500 .
C18 H18 0.9500 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 C21 1.531(7) .
C20 C25 1.534(7) .
C20 H20 1.0000 .
C21 C22 1.528(7) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 C23 1.520(7) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 C24 1.518(7) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 C25 1.537(7) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 C27 1.533(7) .
C26 C31 1.538(7) .
C26 H26 1.0000 .
C27 C28 1.521(7) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 C29 1.512(8) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 C30 1.528(8) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 C31 1.535(8) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 C37 1.534(7) .
C32 C33 1.542(7) .
C32 H32 1.0000 .
C33 C34 1.538(8) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 C35 1.528(8) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 C36 1.515(8) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 C37 1.529(8) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
