# Electronic Supplementary Material (ESI) for Catalysis Science & Technology.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_AX1608
_database_code_depnum_ccdc_archive 'CCDC 1935038'
loop_
_audit_author_name
_audit_author_address
'Anke Spannenberg'
;LIKAT
Germany
;
_audit_update_record             
;
2019-06-19 deposited with the CCDC.	2022-03-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29.40 H40.80 Cl8.80 N2 P2 Pd'
_chemical_formula_weight         902.54

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'
N N 0.0061 0.0033 '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'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

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'

_cell_length_a                   15.2620(6)
_cell_length_b                   12.8154(5)
_cell_length_c                   20.9917(8)
_cell_angle_alpha                90
_cell_angle_beta                 108.5348(16)
_cell_angle_gamma                90
_cell_volume                     3892.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9858
_cell_measurement_theta_min      2.59
_cell_measurement_theta_max      30.49

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_F_000             1827
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.286
_exptl_crystal_size_mid          0.255
_exptl_crystal_size_min          0.162
_exptl_absorpt_coefficient_mu    1.187
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.77
_exptl_absorpt_correction_T_max  0.83
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            50050
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.453
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9395
_reflns_number_gt                8028
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0395P)²+4.0629P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9395
_refine_ls_number_parameters     426
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0317
_refine_ls_wR_factor_ref         0.0837
_refine_ls_wR_factor_gt          0.0781
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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
C1 C 0.30893(14) 0.26846(18) 0.05376(10) 0.0200(4) Uani 1 1 d . . . . .
C2 C 0.35569(16) 0.35905(19) 0.05030(12) 0.0251(5) Uani 1 1 d . . . . .
H2 H 0.3868 0.3673 0.0180 0.030 Uiso 1 1 calc R U . . .
C3 C 0.35585(17) 0.4379(2) 0.09566(13) 0.0303(5) Uani 1 1 d . . . . .
H3 H 0.3870 0.5018 0.0947 0.036 Uiso 1 1 calc R U . . .
C4 C 0.31024(18) 0.42293(19) 0.14233(13) 0.0306(5) Uani 1 1 d . . . . .
H4 H 0.3090 0.4768 0.1731 0.037 Uiso 1 1 calc R U . . .
C5 C 0.26644(16) 0.32900(19) 0.14389(11) 0.0259(5) Uani 1 1 d . . . . .
H5 H 0.2364 0.3183 0.1767 0.031 Uiso 1 1 calc R U . . .
C6 C 0.20196(15) 0.16555(19) -0.07420(11) 0.0228(4) Uani 1 1 d . . . . .
C7 C 0.11283(17) 0.2013(3) -0.06230(13) 0.0384(6) Uani 1 1 d . . . . .
H7A H 0.0652 0.2137 -0.1056 0.058 Uiso 1 1 calc R U . . .
H7B H 0.1245 0.2660 -0.0360 0.058 Uiso 1 1 calc R U . . .
H7C H 0.0917 0.1471 -0.0376 0.058 Uiso 1 1 calc R U . . .
C8 C 0.23832(18) 0.2487(2) -0.11218(13) 0.0357(6) Uani 1 1 d . . . . .
H8A H 0.2975 0.2257 -0.1163 0.054 Uiso 1 1 calc R U . . .
H8B H 0.2470 0.3147 -0.0874 0.054 Uiso 1 1 calc R U . . .
H8C H 0.1936 0.2586 -0.1570 0.054 Uiso 1 1 calc R U . . .
C9 C 0.18504(17) 0.0636(2) -0.11360(12) 0.0313(5) Uani 1 1 d . . . . .
H9A H 0.1647 0.0100 -0.0881 0.047 Uiso 1 1 calc R U . . .
H9B H 0.2424 0.0410 -0.1210 0.047 Uiso 1 1 calc R U . . .
H9C H 0.1372 0.0743 -0.1570 0.047 Uiso 1 1 calc R U . . .
C10 C 0.39715(14) 0.10416(18) -0.00345(10) 0.0197(4) Uani 1 1 d . . . . .
H10A H 0.3839 0.0499 -0.0388 0.024 Uiso 1 1 calc R U . . .
H10B H 0.4256 0.1645 -0.0189 0.024 Uiso 1 1 calc R U . . .
C11 C 0.46424(14) 0.06139(18) 0.06042(10) 0.0190(4) Uani 1 1 d . . . . .
C12 C 0.54198(15) 0.1202(2) 0.09369(12) 0.0249(5) Uani 1 1 d . . . . .
H12 H 0.5498 0.1874 0.0772 0.030 Uiso 1 1 calc R U . . .
C13 C 0.60823(16) 0.0817(2) 0.15076(12) 0.0284(5) Uani 1 1 d . . . . .
H13 H 0.6602 0.1233 0.1738 0.034 Uiso 1 1 calc R U . . .
C14 C 0.59836(15) -0.0170(2) 0.17387(11) 0.0280(5) Uani 1 1 d . . . . .
H14 H 0.6444 -0.0443 0.2122 0.034 Uiso 1 1 calc R U . . .
C15 C 0.52102(15) -0.07618(19) 0.14102(11) 0.0228(5) Uani 1 1 d . . . . .
H15 H 0.5151 -0.1444 0.1569 0.027 Uiso 1 1 calc R U . . .
C16 C 0.45191(13) -0.03757(18) 0.08530(10) 0.0188(4) Uani 1 1 d . . . . .
C17 C 0.36885(14) -0.10421(17) 0.05111(11) 0.0195(4) Uani 1 1 d . . . . .
H17A H 0.3873 -0.1784 0.0587 0.023 Uiso 1 1 calc R U . . .
H17B H 0.3508 -0.0913 0.0021 0.023 Uiso 1 1 calc R U . . .
C18 C 0.17103(14) -0.13125(18) 0.00746(10) 0.0195(4) Uani 1 1 d . . . . .
C19 C 0.17970(16) -0.21360(19) -0.03272(11) 0.0259(5) Uani 1 1 d . . . . .
H19 H 0.2376 -0.2471 -0.0255 0.031 Uiso 1 1 calc R U . . .
C20 C 0.10193(17) -0.2461(2) -0.08371(12) 0.0320(5) Uani 1 1 d . . . . .
H20 H 0.1052 -0.3032 -0.1117 0.038 Uiso 1 1 calc R U . . .
C21 C 0.01954(17) -0.1941(2) -0.09313(12) 0.0326(5) Uani 1 1 d . . . . .
H21 H -0.0347 -0.2148 -0.1278 0.039 Uiso 1 1 calc R U . . .
C22 C 0.01735(16) -0.1116(2) -0.05129(12) 0.0284(5) Uani 1 1 d . . . . .
H22 H -0.0393 -0.0754 -0.0585 0.034 Uiso 1 1 calc R U . . .
C23 C 0.27079(15) -0.17844(18) 0.14681(11) 0.0220(4) Uani 1 1 d . . . . .
C24 C 0.34358(16) -0.1434(2) 0.21239(11) 0.0271(5) Uani 1 1 d . . . . .
H24A H 0.3504 -0.1971 0.2469 0.041 Uiso 1 1 calc R U . . .
H24B H 0.3239 -0.0778 0.2276 0.041 Uiso 1 1 calc R U . . .
H24C H 0.4029 -0.1330 0.2046 0.041 Uiso 1 1 calc R U . . .
C25 C 0.29506(19) -0.2879(2) 0.12830(13) 0.0316(5) Uani 1 1 d . . . . .
H25A H 0.3572 -0.2871 0.1240 0.047 Uiso 1 1 calc R U . . .
H25B H 0.2502 -0.3092 0.0855 0.047 Uiso 1 1 calc R U . . .
H25C H 0.2934 -0.3372 0.1635 0.047 Uiso 1 1 calc R U . . .
C26 C 0.17501(16) -0.1821(2) 0.15611(12) 0.0282(5) Uani 1 1 d . . . . .
H26A H 0.1770 -0.2285 0.1937 0.042 Uiso 1 1 calc R U . . .
H26B H 0.1296 -0.2085 0.1149 0.042 Uiso 1 1 calc R U . . .
H26C H 0.1573 -0.1118 0.1657 0.042 Uiso 1 1 calc R U . . .
C27 C 0.8991(2) 0.1175(3) 0.27456(15) 0.0501(8) Uani 1 1 d . . . . .
H27A H 0.8560 0.0575 0.2651 0.060 Uiso 1 1 calc R U . . .
H27B H 0.9204 0.1294 0.3237 0.060 Uiso 1 1 calc R U . . .
C28 C 0.4532(2) 0.1205(3) 0.24950(15) 0.0486(8) Uani 1 1 d . . . . .
H28A H 0.3869 0.1193 0.2457 0.058 Uiso 1 1 calc R U . . .
H28B H 0.4607 0.0812 0.2109 0.058 Uiso 1 1 calc R U . . .
Cl1 Cl 0.20653(4) 0.08638(4) 0.19487(3) 0.02435(12) Uani 1 1 d . . . . .
Cl2 Cl 0.49620(4) 0.66808(5) 0.05480(3) 0.02802(12) Uani 1 1 d . . . . .
Cl3 Cl 0.99556(6) 0.08660(7) 0.24833(4) 0.0560(2) Uani 1 1 d . . . . .
Cl4 Cl 0.83996(6) 0.22905(7) 0.23389(4) 0.05296(19) Uani 1 1 d . . . . .
Cl5 Cl 0.48777(5) 0.24893(7) 0.24567(4) 0.0517(2) Uani 1 1 d . . . . .
Cl6 Cl 0.51641(9) 0.05939(10) 0.32365(6) 0.0921(4) Uani 1 1 d . . . . .
N1 N 0.26557(12) 0.25299(15) 0.10020(9) 0.0206(4) Uani 1 1 d . . . . .
N2 N 0.09119(12) -0.08016(15) -0.00113(9) 0.0228(4) Uani 1 1 d . . . . .
P1 P 0.29001(4) 0.14495(4) 0.00873(3) 0.01731(11) Uani 1 1 d . . . . .
P2 P 0.26650(3) -0.08338(4) 0.07840(3) 0.01633(11) Uani 1 1 d . . . . .
Pd1 Pd 0.24939(2) 0.08840(2) 0.09677(2) 0.01598(5) Uani 1 1 d . . . . .
C29 C 0.6379(2) 0.4429(3) 0.09403(17) 0.0504(8) Uani 1 1 d . . . . .
H29A H 0.6186 0.4022 0.0517 0.060 Uiso 0.615(16) 1 calc R U P A 1
H29B H 0.6043 0.5102 0.0860 0.060 Uiso 0.615(16) 1 calc R U P A 1
H29C H 0.6116 0.5129 0.0962 0.060 Uiso 0.385(16) 1 calc R U P A 2
H29D H 0.5958 0.4062 0.0546 0.060 Uiso 0.385(16) 1 calc R U P A 2
Cl7A Cl 0.6117(3) 0.3720(4) 0.1591(2) 0.0548(8) Uani 0.615(16) 1 d . . P A 1
Cl8A Cl 0.7590(2) 0.4654(3) 0.1198(4) 0.0658(13) Uani 0.615(16) 1 d . . P A 1
Cl7B Cl 0.6418(11) 0.3754(7) 0.1650(5) 0.094(3) Uani 0.385(16) 1 d . . P A 2
Cl8B Cl 0.7461(3) 0.4576(3) 0.0821(8) 0.078(2) Uani 0.385(16) 1 d . . P A 2
C30 C 0.0110(6) 0.5682(9) 0.0053(8) 0.113(5) Uiso 0.4 1 d D . P B -1
H30A H 0.0205 0.5896 0.0523 0.135 Uiso 0.4 1 calc R U P B -1
H30B H 0.0074 0.6325 -0.0216 0.135 Uiso 0.4 1 calc R U P B -1
Cl9 Cl 0.1053(3) 0.4972(3) 0.0028(2) 0.0571(8) Uani 0.4 1 d D . P B -1
Cl10 Cl -0.0928(4) 0.5038(6) -0.0242(3) 0.111(2) Uani 0.4 1 d D . P B -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
C1 N1 1.356(3) . ?
C1 C2 1.377(3) . ?
C1 P1 1.819(2) . ?
C2 C3 1.388(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.384(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.382(3) . ?
C4 H4 0.9500 . ?
C5 N1 1.335(3) . ?
C5 H5 0.9500 . ?
C6 C9 1.524(3) . ?
C6 C7 1.529(3) . ?
C6 C8 1.536(3) . ?
C6 P1 1.849(2) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.508(3) . ?
C10 P1 1.811(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.392(3) . ?
C11 C16 1.407(3) . ?
C12 C13 1.389(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.380(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.388(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.393(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.508(3) . ?
C17 P2 1.846(2) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 N2 1.344(3) . ?
C18 C19 1.383(3) . ?
C18 P2 1.827(2) . ?
C19 C20 1.386(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.380(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.382(4) . ?
C21 H21 0.9500 . ?
C22 N2 1.336(3) . ?
C22 H22 0.9500 . ?
C23 C25 1.532(3) . ?
C23 C24 1.536(3) . ?
C23 C26 1.536(3) . ?
C23 P2 1.868(2) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 Cl4 1.760(4) . ?
C27 Cl3 1.773(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 Cl6 1.735(3) . ?
C28 Cl5 1.738(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
Cl1 Pd1 2.3505(5) . ?
N1 Pd1 2.1223(19) . ?
P1 Pd1 2.2481(5) . ?
P2 Pd1 2.2644(6) . ?
C29 Cl7B 1.707(11) . ?
C29 Cl8B 1.757(8) . ?
C29 Cl8A 1.776(5) . ?
C29 Cl7A 1.788(6) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 H29C 0.9900 . ?
C29 H29D 0.9900 . ?
C30 Cl10 1.717(8) . ?
C30 Cl9 1.718(8) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?

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
N1 C1 C2 122.8(2) . . ?
N1 C1 P1 102.32(15) . . ?
C2 C1 P1 134.88(17) . . ?
C1 C2 C3 117.8(2) . . ?
C1 C2 H2 121.1 . . ?
C3 C2 H2 121.1 . . ?
C4 C3 C2 119.5(2) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C5 C4 C3 119.6(2) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
N1 C5 C4 121.2(2) . . ?
N1 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C9 C6 C7 109.9(2) . . ?
C9 C6 C8 109.9(2) . . ?
C7 C6 C8 111.3(2) . . ?
C9 C6 P1 109.62(16) . . ?
C7 C6 P1 107.88(15) . . ?
C8 C6 P1 108.26(16) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 P1 111.58(14) . . ?
C11 C10 H10A 109.3 . . ?
P1 C10 H10A 109.3 . . ?
C11 C10 H10B 109.3 . . ?
P1 C10 H10B 109.3 . . ?
H10A C10 H10B 108.0 . . ?
C12 C11 C16 119.7(2) . . ?
C12 C11 C10 118.6(2) . . ?
C16 C11 C10 121.64(19) . . ?
C13 C12 C11 120.7(2) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C14 C13 C12 119.8(2) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C13 C14 C15 119.8(2) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C14 C15 C16 121.3(2) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 H15 119.3 . . ?
C15 C16 C11 118.5(2) . . ?
C15 C16 C17 119.7(2) . . ?
C11 C16 C17 121.70(18) . . ?
C16 C17 P2 115.90(15) . . ?
C16 C17 H17A 108.3 . . ?
P2 C17 H17A 108.3 . . ?
C16 C17 H17B 108.3 . . ?
P2 C17 H17B 108.3 . . ?
H17A C17 H17B 107.4 . . ?
N2 C18 C19 123.2(2) . . ?
N2 C18 P2 113.58(16) . . ?
C19 C18 P2 123.17(16) . . ?
C18 C19 C20 118.4(2) . . ?
C18 C19 H19 120.8 . . ?
C20 C19 H19 120.8 . . ?
C21 C20 C19 118.9(2) . . ?
C21 C20 H20 120.6 . . ?
C19 C20 H20 120.6 . . ?
C20 C21 C22 118.9(2) . . ?
C20 C21 H21 120.5 . . ?
C22 C21 H21 120.5 . . ?
N2 C22 C21 123.1(2) . . ?
N2 C22 H22 118.4 . . ?
C21 C22 H22 118.4 . . ?
C25 C23 C24 109.31(19) . . ?
C25 C23 C26 108.70(19) . . ?
C24 C23 C26 109.97(18) . . ?
C25 C23 P2 110.75(15) . . ?
C24 C23 P2 109.70(16) . . ?
C26 C23 P2 108.40(15) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Cl4 C27 Cl3 112.28(17) . . ?
Cl4 C27 H27A 109.1 . . ?
Cl3 C27 H27A 109.1 . . ?
Cl4 C27 H27B 109.1 . . ?
Cl3 C27 H27B 109.1 . . ?
H27A C27 H27B 107.9 . . ?
Cl6 C28 Cl5 112.24(16) . . ?
Cl6 C28 H28A 109.2 . . ?
Cl5 C28 H28A 109.2 . . ?
Cl6 C28 H28B 109.2 . . ?
Cl5 C28 H28B 109.2 . . ?
H28A C28 H28B 107.9 . . ?
C5 N1 C1 119.1(2) . . ?
C5 N1 Pd1 136.40(16) . . ?
C1 N1 Pd1 101.48(14) . . ?
C22 N2 C18 117.4(2) . . ?
C10 P1 C1 108.86(10) . . ?
C10 P1 C6 109.08(10) . . ?
C1 P1 C6 108.23(10) . . ?
C10 P1 Pd1 121.37(7) . . ?
C1 P1 Pd1 83.86(7) . . ?
C6 P1 Pd1 120.81(7) . . ?
C18 P2 C17 103.47(9) . . ?
C18 P2 C23 103.39(10) . . ?
C17 P2 C23 108.53(10) . . ?
C18 P2 Pd1 111.10(7) . . ?
C17 P2 Pd1 110.38(7) . . ?
C23 P2 Pd1 118.73(7) . . ?
N1 Pd1 P1 69.39(5) . . ?
N1 Pd1 P2 162.47(5) . . ?
P1 Pd1 P2 95.53(2) . . ?
N1 Pd1 Cl1 92.46(5) . . ?
P1 Pd1 Cl1 161.81(2) . . ?
P2 Pd1 Cl1 102.58(2) . . ?
Cl7B C29 Cl8B 113.9(3) . . ?
Cl8A C29 Cl7A 108.3(2) . . ?
Cl8A C29 H29A 110.0 . . ?
Cl7A C29 H29A 110.0 . . ?
Cl8A C29 H29B 110.0 . . ?
Cl7A C29 H29B 110.0 . . ?
H29A C29 H29B 108.4 . . ?
Cl7B C29 H29C 108.8 . . ?
Cl8B C29 H29C 108.8 . . ?
Cl7B C29 H29D 108.8 . . ?
Cl8B C29 H29D 108.8 . . ?
H29C C29 H29D 107.7 . . ?
Cl10 C30 Cl9 114.9(6) . . ?
Cl10 C30 H30A 108.6 . . ?
Cl9 C30 H30A 108.6 . . ?
Cl10 C30 H30B 108.6 . . ?
Cl9 C30 H30B 108.6 . . ?
H30A C30 H30B 107.5 . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 -1.6(3) . . . . ?
P1 C1 C2 C3 -178.61(19) . . . . ?
C1 C2 C3 C4 0.4(4) . . . . ?
C2 C3 C4 C5 1.1(4) . . . . ?
C3 C4 C5 N1 -1.5(4) . . . . ?
P1 C10 C11 C12 -108.62(19) . . . . ?
P1 C10 C11 C16 74.0(2) . . . . ?
C16 C11 C12 C13 0.8(3) . . . . ?
C10 C11 C12 C13 -176.6(2) . . . . ?
C11 C12 C13 C14 1.7(3) . . . . ?
C12 C13 C14 C15 -1.7(3) . . . . ?
C13 C14 C15 C16 -0.8(3) . . . . ?
C14 C15 C16 C11 3.3(3) . . . . ?
C14 C15 C16 C17 -179.84(19) . . . . ?
C12 C11 C16 C15 -3.3(3) . . . . ?
C10 C11 C16 C15 174.06(18) . . . . ?
C12 C11 C16 C17 179.94(19) . . . . ?
C10 C11 C16 C17 -2.7(3) . . . . ?
C15 C16 C17 P2 94.7(2) . . . . ?
C11 C16 C17 P2 -88.6(2) . . . . ?
N2 C18 C19 C20 -1.0(4) . . . . ?
P2 C18 C19 C20 177.64(18) . . . . ?
C18 C19 C20 C21 1.1(4) . . . . ?
C19 C20 C21 C22 -0.1(4) . . . . ?
C20 C21 C22 N2 -1.0(4) . . . . ?
C4 C5 N1 C1 0.3(3) . . . . ?
C4 C5 N1 Pd1 156.60(19) . . . . ?
C2 C1 N1 C5 1.2(3) . . . . ?
P1 C1 N1 C5 179.08(17) . . . . ?
C2 C1 N1 Pd1 -162.33(18) . . . . ?
P1 C1 N1 Pd1 15.53(13) . . . . ?
C21 C22 N2 C18 1.1(4) . . . . ?
C19 C18 N2 C22 -0.1(3) . . . . ?
P2 C18 N2 C22 -178.86(17) . . . . ?
C11 C10 P1 C1 75.83(18) . . . . ?
C11 C10 P1 C6 -166.26(16) . . . . ?
C11 C10 P1 Pd1 -18.52(19) . . . . ?
N1 C1 P1 C10 -135.52(14) . . . . ?
C2 C1 P1 C10 41.9(3) . . . . ?
N1 C1 P1 C6 106.04(15) . . . . ?
C2 C1 P1 C6 -76.5(2) . . . . ?
N1 C1 P1 Pd1 -14.42(12) . . . . ?
C2 C1 P1 Pd1 163.0(2) . . . . ?
C9 C6 P1 C10 61.18(18) . . . . ?
C7 C6 P1 C10 -179.23(18) . . . . ?
C8 C6 P1 C10 -58.64(19) . . . . ?
C9 C6 P1 C1 179.48(15) . . . . ?
C7 C6 P1 C1 -60.9(2) . . . . ?
C8 C6 P1 C1 59.66(19) . . . . ?
C9 C6 P1 Pd1 -86.78(16) . . . . ?
C7 C6 P1 Pd1 32.8(2) . . . . ?
C8 C6 P1 Pd1 153.40(14) . . . . ?
N2 C18 P2 C17 -148.03(16) . . . . ?
C19 C18 P2 C17 33.2(2) . . . . ?
N2 C18 P2 C23 98.83(17) . . . . ?
C19 C18 P2 C23 -79.9(2) . . . . ?
N2 C18 P2 Pd1 -29.59(17) . . . . ?
C19 C18 P2 Pd1 151.63(17) . . . . ?
C16 C17 P2 C18 157.56(16) . . . . ?
C16 C17 P2 C23 -93.09(17) . . . . ?
C16 C17 P2 Pd1 38.62(17) . . . . ?
C25 C23 P2 C18 63.80(18) . . . . ?
C24 C23 P2 C18 -175.46(15) . . . . ?
C26 C23 P2 C18 -55.36(17) . . . . ?
C25 C23 P2 C17 -45.60(19) . . . . ?
C24 C23 P2 C17 75.14(17) . . . . ?
C26 C23 P2 C17 -164.77(15) . . . . ?
C25 C23 P2 Pd1 -172.66(13) . . . . ?
C24 C23 P2 Pd1 -51.92(17) . . . . ?
C26 C23 P2 Pd1 68.17(17) . . . . ?

_refine_diff_density_max         0.918
_refine_diff_density_min         -0.600
_refine_diff_density_rms         0.083

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_AX1543
_database_code_depnum_ccdc_archive 'CCDC 2059622'
loop_
_audit_author_name
_audit_author_address
'Anke Spannenberg'
;LIKAT
Germany
;
_audit_update_record             
;
2021-01-29 deposited with the CCDC.	2022-03-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H40 B2 N2 P2'
_chemical_formula_weight         464.16

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'
N N 0.0061 0.0033 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.1591(8)
_cell_length_b                   11.3142(10)
_cell_length_c                   15.1394(14)
_cell_angle_alpha                103.273(2)
_cell_angle_beta                 102.525(2)
_cell_angle_gamma                105.201(2)
_cell_volume                     1407.9(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9804
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      30.47

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.095
_exptl_crystal_F_000             500
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.424
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_min          0.304
_exptl_absorpt_coefficient_mu    0.170
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.91
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            61035
_diffrn_reflns_av_unetI/netI     0.0123
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.446
_diffrn_reflns_theta_max         27.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6782
_reflns_number_gt                6149
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0508P)²+0.4149P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6782
_refine_ls_number_parameters     319
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0328
_refine_ls_wR_factor_ref         0.0919
_refine_ls_wR_factor_gt          0.0882
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
B1 B 1.10244(16) 0.75078(13) 0.23439(10) 0.0303(3) Uani 1 1 d . . . . .
B2 B 0.62290(15) 0.23384(12) 0.27622(9) 0.0280(2) Uani 1 1 d . . . . .
C1 C 0.85257(12) 0.51514(10) 0.25924(7) 0.02222(19) Uani 1 1 d . . . . .
H1D H 0.9280 0.4703 0.2780 0.027 Uiso 1 1 calc R U . . .
H1E H 0.7705 0.4969 0.2919 0.027 Uiso 1 1 calc R U . . .
C2 C 0.77359(13) 0.45848(9) 0.15327(7) 0.0232(2) Uani 1 1 d . . . . .
C3 C 0.86952(15) 0.44580(11) 0.09376(8) 0.0311(2) Uani 1 1 d . . . . .
H3 H 0.9812 0.4737 0.1208 0.037 Uiso 1 1 calc R U . . .
C4 C 0.80525(18) 0.39338(12) -0.00379(9) 0.0404(3) Uani 1 1 d . . . . .
H4 H 0.8722 0.3845 -0.0431 0.048 Uiso 1 1 calc R U . . .
C5 C 0.64316(18) 0.35408(12) -0.04358(9) 0.0420(3) Uani 1 1 d . . . . .
H5 H 0.5983 0.3201 -0.1106 0.050 Uiso 1 1 calc R U . . .
C6 C 0.54599(16) 0.36430(12) 0.01433(8) 0.0344(3) Uani 1 1 d . . . . .
H6 H 0.4346 0.3364 -0.0136 0.041 Uiso 1 1 calc R U . . .
C7 C 0.60891(13) 0.41492(10) 0.11324(7) 0.0250(2) Uani 1 1 d . . . . .
C8 C 0.49492(12) 0.41671(10) 0.17186(8) 0.0243(2) Uani 1 1 d . . . . .
H8A H 0.3963 0.4231 0.1338 0.029 Uiso 1 1 calc R U . . .
H8B H 0.5423 0.4939 0.2284 0.029 Uiso 1 1 calc R U . . .
C9 C 0.80461(12) 0.76245(10) 0.29732(7) 0.0230(2) Uani 1 1 d . . . . .
C10 C 0.81944(15) 0.87057(11) 0.26715(9) 0.0316(2) Uani 1 1 d . . . . .
H10 H 0.9087 0.9055 0.2475 0.038 Uiso 1 1 calc R U . . .
C11 C 0.70168(16) 0.92711(12) 0.26607(9) 0.0376(3) Uani 1 1 d . . . . .
H11 H 0.7091 1.0014 0.2458 0.045 Uiso 1 1 calc R U . . .
C12 C 0.57471(15) 0.87370(12) 0.29469(9) 0.0359(3) Uani 1 1 d . . . . .
H12 H 0.4926 0.9103 0.2950 0.043 Uiso 1 1 calc R U . . .
C13 C 0.56877(15) 0.76560(12) 0.32304(10) 0.0376(3) Uani 1 1 d . . . . .
H13 H 0.4797 0.7287 0.3422 0.045 Uiso 1 1 calc R U . . .
C14 C 1.05814(14) 0.72233(12) 0.43031(8) 0.0296(2) Uani 1 1 d . . . . .
C15 C 0.94891(18) 0.65623(17) 0.48066(9) 0.0458(3) Uani 1 1 d . . . . .
H15A H 1.0051 0.6806 0.5484 0.069 Uiso 1 1 calc R U . . .
H15B H 0.9170 0.5628 0.4530 0.069 Uiso 1 1 calc R U . . .
H15C H 0.8546 0.6830 0.4728 0.069 Uiso 1 1 calc R U . . .
C16 C 1.1131(2) 0.86729(15) 0.47723(11) 0.0621(5) Uani 1 1 d . . . . .
H16A H 1.1734 0.8880 0.5439 0.093 Uiso 1 1 calc R U . . .
H16B H 1.0208 0.8963 0.4737 0.093 Uiso 1 1 calc R U . . .
H16C H 1.1806 0.9107 0.4442 0.093 Uiso 1 1 calc R U . . .
C17 C 1.20071(17) 0.67493(19) 0.43806(10) 0.0510(4) Uani 1 1 d . . . . .
H17A H 1.2743 0.7215 0.4097 0.077 Uiso 1 1 calc R U . . .
H17B H 1.1648 0.5827 0.4044 0.077 Uiso 1 1 calc R U . . .
H17C H 1.2544 0.6902 0.5051 0.077 Uiso 1 1 calc R U . . .
C18 C 0.32998(12) 0.14543(10) 0.10018(7) 0.0239(2) Uani 1 1 d . . . . .
C19 C 0.36222(15) 0.03100(11) 0.07802(9) 0.0330(2) Uani 1 1 d . . . . .
H19 H 0.4404 0.0150 0.1218 0.040 Uiso 1 1 calc R U . . .
C20 C 0.27721(17) -0.06007(12) -0.01000(10) 0.0398(3) Uani 1 1 d . . . . .
H20 H 0.2967 -0.1394 -0.0277 0.048 Uiso 1 1 calc R U . . .
C21 C 0.16496(15) -0.03281(12) -0.07045(9) 0.0378(3) Uani 1 1 d . . . . .
H21 H 0.1068 -0.0924 -0.1314 0.045 Uiso 1 1 calc R U . . .
C22 C 0.13735(15) 0.08238(13) -0.04177(8) 0.0347(3) Uani 1 1 d . . . . .
H22 H 0.0567 0.0987 -0.0836 0.042 Uiso 1 1 calc R U . . .
C23 C 0.30960(13) 0.29519(11) 0.28302(8) 0.0272(2) Uani 1 1 d . . . . .
C24 C 0.18392(15) 0.34700(13) 0.23705(10) 0.0357(3) Uani 1 1 d . . . . .
H24A H 0.1320 0.2937 0.1708 0.054 Uiso 1 1 calc R U . . .
H24B H 0.2345 0.4359 0.2392 0.054 Uiso 1 1 calc R U . . .
H24C H 0.1049 0.3445 0.2717 0.054 Uiso 1 1 calc R U . . .
C25 C 0.22922(16) 0.16418(13) 0.29381(10) 0.0384(3) Uani 1 1 d . . . . .
H25A H 0.1595 0.1738 0.3338 0.058 Uiso 1 1 calc R U . . .
H25B H 0.3102 0.1317 0.3234 0.058 Uiso 1 1 calc R U . . .
H25C H 0.1667 0.1034 0.2311 0.058 Uiso 1 1 calc R U . . .
C26 C 0.40890(16) 0.39023(13) 0.38096(9) 0.0388(3) Uani 1 1 d . . . . .
H26A H 0.3389 0.4063 0.4196 0.058 Uiso 1 1 calc R U . . .
H26B H 0.4678 0.4713 0.3734 0.058 Uiso 1 1 calc R U . . .
H26C H 0.4835 0.3538 0.4125 0.058 Uiso 1 1 calc R U . . .
N1 N 0.68071(11) 0.70940(9) 0.32531(8) 0.0312(2) Uani 1 1 d . . . . .
N2 N 0.21843(11) 0.17208(9) 0.04185(7) 0.0289(2) Uani 1 1 d . . . . .
P1 P 0.95890(3) 0.68788(2) 0.30201(2) 0.02019(7) Uani 1 1 d . . . . .
P2 P 0.44604(3) 0.27341(2) 0.21070(2) 0.02076(7) Uani 1 1 d . . . . .
H1A H 1.1762(18) 0.6861(15) 0.2295(11) 0.043(4) Uiso 1 1 d . . . . .
H1B H 1.0248(18) 0.7381(15) 0.1613(11) 0.042(4) Uiso 1 1 d . . . . .
H1C H 1.170(2) 0.8539(17) 0.2774(12) 0.054(5) Uiso 1 1 d . . . . .
H2A H 0.6904(18) 0.3173(15) 0.3386(11) 0.039(4) Uiso 1 1 d . . . . .
H2B H 0.6921(19) 0.2132(15) 0.2253(11) 0.044(4) Uiso 1 1 d . . . . .
H2C H 0.5723(19) 0.1474(15) 0.2982(11) 0.043(4) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
B1 P1 1.9262(13) . ?
B1 H1A 1.119(16) . ?
B1 H1B 1.133(16) . ?
B1 H1C 1.126(18) . ?
B2 P2 1.9224(13) . ?
B2 H2A 1.094(15) . ?
B2 H2B 1.122(16) . ?
B2 H2C 1.123(16) . ?
C1 C2 1.5130(14) . ?
C1 P1 1.8261(10) . ?
C1 H1D 0.9900 . ?
C1 H1E 0.9900 . ?
C2 C3 1.3981(15) . ?
C2 C7 1.4006(15) . ?
C3 C4 1.3845(17) . ?
C3 H3 0.9500 . ?
C4 C5 1.381(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.3856(19) . ?
C5 H5 0.9500 . ?
C6 C7 1.4004(15) . ?
C6 H6 0.9500 . ?
C7 C8 1.5109(15) . ?
C8 P2 1.8292(10) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 N1 1.3400(14) . ?
C9 C10 1.3856(16) . ?
C9 P1 1.8230(10) . ?
C10 C11 1.3899(17) . ?
C10 H10 0.9500 . ?
C11 C12 1.3695(19) . ?
C11 H11 0.9500 . ?
C12 C13 1.3782(19) . ?
C12 H12 0.9500 . ?
C13 N1 1.3392(15) . ?
C13 H13 0.9500 . ?
C14 C16 1.5247(19) . ?
C14 C17 1.5285(17) . ?
C14 C15 1.5301(18) . ?
C14 P1 1.8580(11) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 N2 1.3443(14) . ?
C18 C19 1.3857(15) . ?
C18 P2 1.8262(11) . ?
C19 C20 1.3936(17) . ?
C19 H19 0.9500 . ?
C20 C21 1.370(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.3826(19) . ?
C21 H21 0.9500 . ?
C22 N2 1.3383(15) . ?
C22 H22 0.9500 . ?
C23 C24 1.5319(16) . ?
C23 C26 1.5336(16) . ?
C23 C25 1.5352(16) . ?
C23 P2 1.8582(11) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?

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
P1 B1 H1A 105.6(8) . . ?
P1 B1 H1B 105.5(8) . . ?
H1A B1 H1B 110.4(11) . . ?
P1 B1 H1C 105.6(9) . . ?
H1A B1 H1C 114.7(12) . . ?
H1B B1 H1C 114.1(12) . . ?
P2 B2 H2A 106.7(8) . . ?
P2 B2 H2B 107.5(8) . . ?
H2A B2 H2B 113.2(11) . . ?
P2 B2 H2C 106.6(8) . . ?
H2A B2 H2C 110.6(11) . . ?
H2B B2 H2C 111.7(11) . . ?
C2 C1 P1 115.88(7) . . ?
C2 C1 H1D 108.3 . . ?
P1 C1 H1D 108.3 . . ?
C2 C1 H1E 108.3 . . ?
P1 C1 H1E 108.3 . . ?
H1D C1 H1E 107.4 . . ?
C3 C2 C7 119.12(10) . . ?
C3 C2 C1 118.25(10) . . ?
C7 C2 C1 122.60(9) . . ?
C4 C3 C2 121.38(12) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C5 C4 C3 119.53(12) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C4 C5 C6 119.92(11) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C7 121.26(12) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 H6 119.4 . . ?
C6 C7 C2 118.74(10) . . ?
C6 C7 C8 118.12(10) . . ?
C2 C7 C8 123.12(9) . . ?
C7 C8 P2 112.59(7) . . ?
C7 C8 H8A 109.1 . . ?
P2 C8 H8A 109.1 . . ?
C7 C8 H8B 109.1 . . ?
P2 C8 H8B 109.1 . . ?
H8A C8 H8B 107.8 . . ?
N1 C9 C10 122.71(10) . . ?
N1 C9 P1 117.19(8) . . ?
C10 C9 P1 120.09(8) . . ?
C9 C10 C11 118.94(11) . . ?
C9 C10 H10 120.5 . . ?
C11 C10 H10 120.5 . . ?
C12 C11 C10 118.77(12) . . ?
C12 C11 H11 120.6 . . ?
C10 C11 H11 120.6 . . ?
C11 C12 C13 118.53(11) . . ?
C11 C12 H12 120.7 . . ?
C13 C12 H12 120.7 . . ?
N1 C13 C12 124.06(12) . . ?
N1 C13 H13 118.0 . . ?
C12 C13 H13 118.0 . . ?
C16 C14 C17 110.08(13) . . ?
C16 C14 C15 108.86(12) . . ?
C17 C14 C15 109.41(12) . . ?
C16 C14 P1 108.25(9) . . ?
C17 C14 P1 107.53(8) . . ?
C15 C14 P1 112.69(8) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C18 C19 123.31(10) . . ?
N2 C18 P2 115.87(8) . . ?
C19 C18 P2 120.76(9) . . ?
C18 C19 C20 118.44(12) . . ?
C18 C19 H19 120.8 . . ?
C20 C19 H19 120.8 . . ?
C21 C20 C19 118.59(12) . . ?
C21 C20 H20 120.7 . . ?
C19 C20 H20 120.7 . . ?
C20 C21 C22 119.26(11) . . ?
C20 C21 H21 120.4 . . ?
C22 C21 H21 120.4 . . ?
N2 C22 C21 123.36(12) . . ?
N2 C22 H22 118.3 . . ?
C21 C22 H22 118.3 . . ?
C24 C23 C26 109.50(10) . . ?
C24 C23 C25 109.85(10) . . ?
C26 C23 C25 109.64(10) . . ?
C24 C23 P2 111.95(8) . . ?
C26 C23 P2 107.93(8) . . ?
C25 C23 P2 107.92(8) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C13 N1 C9 116.99(10) . . ?
C22 N2 C18 117.00(10) . . ?
C9 P1 C1 104.89(5) . . ?
C9 P1 C14 105.60(5) . . ?
C1 P1 C14 104.89(5) . . ?
C9 P1 B1 111.65(6) . . ?
C1 P1 B1 115.93(5) . . ?
C14 P1 B1 112.99(6) . . ?
C18 P2 C8 103.22(5) . . ?
C18 P2 C23 107.29(5) . . ?
C8 P2 C23 106.08(5) . . ?
C18 P2 B2 111.19(5) . . ?
C8 P2 B2 115.97(5) . . ?
C23 P2 B2 112.36(6) . . ?

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
P1 C1 C2 C3 72.80(11) . . . . ?
P1 C1 C2 C7 -109.26(10) . . . . ?
C7 C2 C3 C4 1.22(17) . . . . ?
C1 C2 C3 C4 179.23(11) . . . . ?
C2 C3 C4 C5 0.79(19) . . . . ?
C3 C4 C5 C6 -1.6(2) . . . . ?
C4 C5 C6 C7 0.5(2) . . . . ?
C5 C6 C7 C2 1.53(17) . . . . ?
C5 C6 C7 C8 -176.96(11) . . . . ?
C3 C2 C7 C6 -2.33(16) . . . . ?
C1 C2 C7 C6 179.74(10) . . . . ?
C3 C2 C7 C8 176.07(10) . . . . ?
C1 C2 C7 C8 -1.85(15) . . . . ?
C6 C7 C8 P2 92.60(11) . . . . ?
C2 C7 C8 P2 -85.82(11) . . . . ?
N1 C9 C10 C11 0.27(18) . . . . ?
P1 C9 C10 C11 -178.71(9) . . . . ?
C9 C10 C11 C12 -0.15(19) . . . . ?
C10 C11 C12 C13 -0.27(19) . . . . ?
C11 C12 C13 N1 0.6(2) . . . . ?
N2 C18 C19 C20 1.42(18) . . . . ?
P2 C18 C19 C20 -175.77(9) . . . . ?
C18 C19 C20 C21 -0.38(19) . . . . ?
C19 C20 C21 C22 -1.27(19) . . . . ?
C20 C21 C22 N2 2.11(19) . . . . ?
C12 C13 N1 C9 -0.53(19) . . . . ?
C10 C9 N1 C13 0.06(17) . . . . ?
P1 C9 N1 C13 179.07(9) . . . . ?
C21 C22 N2 C18 -1.10(18) . . . . ?
C19 C18 N2 C22 -0.69(16) . . . . ?
P2 C18 N2 C22 176.63(8) . . . . ?
N1 C9 P1 C1 41.00(10) . . . . ?
C10 C9 P1 C1 -139.97(9) . . . . ?
N1 C9 P1 C14 -69.50(10) . . . . ?
C10 C9 P1 C14 109.53(10) . . . . ?
N1 C9 P1 B1 167.33(9) . . . . ?
C10 C9 P1 B1 -13.64(11) . . . . ?
C2 C1 P1 C9 74.90(8) . . . . ?
C2 C1 P1 C14 -174.08(8) . . . . ?
C2 C1 P1 B1 -48.72(10) . . . . ?
C16 C14 P1 C9 -54.77(11) . . . . ?
C17 C14 P1 C9 -173.67(10) . . . . ?
C15 C14 P1 C9 65.68(10) . . . . ?
C16 C14 P1 C1 -165.27(11) . . . . ?
C17 C14 P1 C1 75.83(11) . . . . ?
C15 C14 P1 C1 -44.82(10) . . . . ?
C16 C14 P1 B1 67.54(12) . . . . ?
C17 C14 P1 B1 -51.36(12) . . . . ?
C15 C14 P1 B1 -172.01(9) . . . . ?
N2 C18 P2 C8 -45.12(9) . . . . ?
C19 C18 P2 C8 132.28(10) . . . . ?
N2 C18 P2 C23 66.66(9) . . . . ?
C19 C18 P2 C23 -115.94(10) . . . . ?
N2 C18 P2 B2 -170.11(8) . . . . ?
C19 C18 P2 B2 7.29(11) . . . . ?
C7 C8 P2 C18 -68.50(8) . . . . ?
C7 C8 P2 C23 178.83(7) . . . . ?
C7 C8 P2 B2 53.32(9) . . . . ?
C24 C23 P2 C18 -66.39(9) . . . . ?
C26 C23 P2 C18 173.03(8) . . . . ?
C25 C23 P2 C18 54.62(9) . . . . ?
C24 C23 P2 C8 43.42(9) . . . . ?
C26 C23 P2 C8 -77.16(9) . . . . ?
C25 C23 P2 C8 164.43(8) . . . . ?
C24 C23 P2 B2 171.10(8) . . . . ?
C26 C23 P2 B2 50.53(10) . . . . ?
C25 C23 P2 B2 -67.89(10) . . . . ?

_refine_diff_density_max         0.313
_refine_diff_density_min         -0.195
_refine_diff_density_rms         0.042

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_AX1611
_database_code_depnum_ccdc_archive 'CCDC 1935039'
loop_
_audit_author_name
_audit_author_address
'Anke Spannenberg'
;LIKAT
Germany
;
_audit_update_record             
;
2019-06-19 deposited with the CCDC.	2022-03-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H34 F6 N2 O6 P2 Pd S2'
_chemical_formula_weight         841.03

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'
N N 0.0061 0.0033 '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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.2734(7)
_cell_length_b                   12.1729(7)
_cell_length_c                   13.5903(8)
_cell_angle_alpha                73.9005(13)
_cell_angle_beta                 72.8892(13)
_cell_angle_gamma                73.6404(12)
_cell_volume                     1671.40(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9027
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      30.52

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_F_000             852
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.432
_exptl_crystal_size_mid          0.402
_exptl_crystal_size_min          0.336
_exptl_absorpt_coefficient_mu    0.853
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.73
_exptl_absorpt_correction_T_max  0.76
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            55544
_diffrn_reflns_av_unetI/netI     0.0107
_diffrn_reflns_av_R_equivalents  0.0198
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.604
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8068
_reflns_number_gt                7804
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0233P)²+1.1737P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8068
_refine_ls_number_parameters     430
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0207
_refine_ls_R_factor_gt           0.0201
_refine_ls_wR_factor_ref         0.0506
_refine_ls_wR_factor_gt          0.0501
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C1 C -0.13729(12) 0.41320(11) 0.39959(10) 0.0173(2) Uani 1 1 d . . . . .
C2 C -0.23779(13) 0.43071(12) 0.48442(11) 0.0211(3) Uani 1 1 d . . . . .
H2 H -0.2943 0.3788 0.5136 0.025 Uiso 1 1 calc R U . . .
C3 C -0.25327(14) 0.52799(12) 0.52588(11) 0.0240(3) Uani 1 1 d . . . . .
H3 H -0.3216 0.5438 0.5843 0.029 Uiso 1 1 calc R U . . .
C4 C -0.16856(14) 0.60129(12) 0.48147(12) 0.0246(3) Uani 1 1 d . . . . .
H4 H -0.1791 0.6681 0.5089 0.030 Uiso 1 1 calc R U . . .
C5 C -0.06822(14) 0.57716(12) 0.39679(12) 0.0227(3) Uani 1 1 d . . . . .
H5 H -0.0096 0.6271 0.3672 0.027 Uiso 1 1 calc R U . . .
C6 C -0.18288(13) 0.33366(11) 0.22954(11) 0.0200(3) Uani 1 1 d . . . . .
C7 C -0.15708(14) 0.22823(13) 0.17958(12) 0.0255(3) Uani 1 1 d . . . . .
H7A H -0.2081 0.2476 0.1274 0.038 Uiso 1 1 calc R U . . .
H7B H -0.1800 0.1609 0.2344 0.038 Uiso 1 1 calc R U . . .
H7C H -0.0666 0.2087 0.1450 0.038 Uiso 1 1 calc R U . . .
C8 C -0.32117(14) 0.35661(15) 0.29260(13) 0.0297(3) Uani 1 1 d . . . . .
H8A H -0.3379 0.4244 0.3242 0.045 Uiso 1 1 calc R U . . .
H8B H -0.3360 0.2876 0.3484 0.045 Uiso 1 1 calc R U . . .
H8C H -0.3781 0.3726 0.2456 0.045 Uiso 1 1 calc R U . . .
C9 C -0.15660(18) 0.44353(14) 0.14569(13) 0.0332(4) Uani 1 1 d . . . . .
H9A H -0.2140 0.4644 0.0983 0.050 Uiso 1 1 calc R U . . .
H9B H -0.0683 0.4279 0.1051 0.050 Uiso 1 1 calc R U . . .
H9C H -0.1708 0.5085 0.1801 0.050 Uiso 1 1 calc R U . . .
C10 C -0.07176(12) 0.15803(11) 0.40470(11) 0.0183(2) Uani 1 1 d . . . . .
H10A H -0.1578 0.1515 0.4487 0.022 Uiso 1 1 calc R U . . .
H10B H -0.0422 0.0981 0.3611 0.022 Uiso 1 1 calc R U . . .
C11 C 0.01832(12) 0.13732(11) 0.47447(10) 0.0165(2) Uani 1 1 d . . . . .
C12 C -0.03231(13) 0.15033(11) 0.57831(11) 0.0198(3) Uani 1 1 d . . . . .
H12 H -0.1218 0.1730 0.6032 0.024 Uiso 1 1 calc R U . . .
C13 C 0.04669(14) 0.13049(12) 0.64598(11) 0.0228(3) Uani 1 1 d . . . . .
H13 H 0.0113 0.1390 0.7168 0.027 Uiso 1 1 calc R U . . .
C14 C 0.17736(14) 0.09829(12) 0.60946(11) 0.0229(3) Uani 1 1 d . . . . .
H14 H 0.2318 0.0847 0.6553 0.027 Uiso 1 1 calc R U . . .
C15 C 0.22870(13) 0.08594(11) 0.50584(11) 0.0200(3) Uani 1 1 d . . . . .
H15 H 0.3183 0.0639 0.4815 0.024 Uiso 1 1 calc R U . . .
C16 C 0.15074(12) 0.10542(11) 0.43681(10) 0.0166(2) Uani 1 1 d . . . . .
C17 C 0.21011(13) 0.08227(11) 0.32704(10) 0.0188(2) Uani 1 1 d . . . . .
H17A H 0.1600 0.0354 0.3134 0.023 Uiso 1 1 calc R U . . .
H17B H 0.2966 0.0329 0.3267 0.023 Uiso 1 1 calc R U . . .
C18 C 0.18227(13) 0.16995(13) 0.11153(11) 0.0217(3) Uani 1 1 d . . . . .
C19 C 0.15998(15) 0.25550(15) 0.02406(12) 0.0304(3) Uani 1 1 d . . . . .
H19 H 0.1630 0.3342 0.0188 0.036 Uiso 1 1 calc R U . . .
C20 C 0.13322(18) 0.2238(2) -0.05530(14) 0.0428(4) Uani 1 1 d . . . . .
H20 H 0.1185 0.2805 -0.1169 0.051 Uiso 1 1 calc R U . . .
C21 C 0.12794(19) 0.1097(2) -0.04496(16) 0.0469(5) Uani 1 1 d . . . . .
H21 H 0.1094 0.0866 -0.0991 0.056 Uiso 1 1 calc R U . . .
C22 C 0.1500(2) 0.02918(18) 0.04540(18) 0.0472(5) Uani 1 1 d . . . . .
H22 H 0.1461 -0.0497 0.0524 0.057 Uiso 1 1 calc R U . . .
C23 C 0.39609(13) 0.20957(13) 0.16584(12) 0.0237(3) Uani 1 1 d . . . . .
C24 C 0.41536(16) 0.30957(15) 0.06888(13) 0.0337(3) Uani 1 1 d . . . . .
H24A H 0.3598 0.3832 0.0856 0.051 Uiso 1 1 calc R U . . .
H24B H 0.3944 0.2927 0.0103 0.051 Uiso 1 1 calc R U . . .
H24C H 0.5042 0.3166 0.0488 0.051 Uiso 1 1 calc R U . . .
C25 C 0.46867(14) 0.09251(14) 0.13410(13) 0.0309(3) Uani 1 1 d . . . . .
H25A H 0.4356 0.0818 0.0791 0.046 Uiso 1 1 calc R U . . .
H25B H 0.4573 0.0282 0.1957 0.046 Uiso 1 1 calc R U . . .
H25C H 0.5593 0.0930 0.1073 0.046 Uiso 1 1 calc R U . . .
C26 C 0.44221(15) 0.22621(16) 0.25477(14) 0.0323(3) Uani 1 1 d . . . . .
H26A H 0.5331 0.2266 0.2310 0.048 Uiso 1 1 calc R U . . .
H26B H 0.4285 0.1619 0.3160 0.048 Uiso 1 1 calc R U . . .
H26C H 0.3946 0.3009 0.2744 0.048 Uiso 1 1 calc R U . . .
C27 C 0.32470(14) 0.66427(13) 0.18473(11) 0.0239(3) Uani 1 1 d . . . . .
C28 C 0.56596(15) 0.73356(15) 0.31965(13) 0.0302(3) Uani 1 1 d . . . . .
F1 F 0.43860(9) 0.59399(9) 0.17533(8) 0.0352(2) Uani 1 1 d . . . . .
F2 F 0.28339(11) 0.68001(10) 0.28289(8) 0.0397(2) Uani 1 1 d . . . . .
F3 F 0.33515(10) 0.76755(8) 0.12092(8) 0.0354(2) Uani 1 1 d . . . . .
F4 F 0.52605(11) 0.78305(10) 0.23102(8) 0.0430(2) Uani 1 1 d . . . . .
F5 F 0.54457(12) 0.62520(9) 0.35107(10) 0.0490(3) Uani 1 1 d . . . . .
F6 F 0.69192(10) 0.72309(12) 0.29509(9) 0.0487(3) Uani 1 1 d . . . . .
N1 N -0.05313(11) 0.48418(10) 0.35636(9) 0.0186(2) Uani 1 1 d . . . . .
N2 N 0.17686(15) 0.05809(12) 0.12431(12) 0.0354(3) Uani 1 1 d . . . . .
O1 O 0.22586(10) 0.48847(9) 0.22506(8) 0.0248(2) Uani 1 1 d . . . . .
O2 O 0.26643(13) 0.59825(11) 0.04308(9) 0.0380(3) Uani 1 1 d . . . . .
O3 O 0.09368(11) 0.68296(11) 0.17709(11) 0.0402(3) Uani 1 1 d . . . . .
O4 O 0.35507(10) 0.81333(10) 0.43814(10) 0.0332(3) Uani 1 1 d . . . . .
O5 O 0.51439(11) 0.93105(10) 0.37323(10) 0.0329(2) Uani 1 1 d . . . . .
O6 O 0.54471(11) 0.75313(11) 0.50758(9) 0.0331(2) Uani 1 1 d . . . . .
P1 P -0.07767(3) 0.30242(3) 0.32065(3) 0.01515(6) Uani 1 1 d . . . . .
P2 P 0.22363(3) 0.20939(3) 0.21595(3) 0.01667(7) Uani 1 1 d . . . . .
Pd1 Pd 0.09579(2) 0.37579(2) 0.26467(2) 0.01610(3) Uani 1 1 d . . . . .
S1 S 0.21429(3) 0.60407(3) 0.15158(3) 0.02328(7) Uani 1 1 d . . . . .
S2 S 0.48653(3) 0.81750(3) 0.42182(3) 0.02252(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
C1 N1 1.3580(17) . ?
C1 C2 1.3747(19) . ?
C1 P1 1.8134(13) . ?
C2 C3 1.395(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.384(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.387(2) . ?
C4 H4 0.9500 . ?
C5 N1 1.3392(17) . ?
C5 H5 0.9500 . ?
C6 C8 1.531(2) . ?
C6 C7 1.5329(19) . ?
C6 C9 1.534(2) . ?
C6 P1 1.8530(13) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.5112(18) . ?
C10 P1 1.8067(13) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.3933(18) . ?
C11 C16 1.4054(17) . ?
C12 C13 1.391(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.387(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.389(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.3977(18) . ?
C15 H15 0.9500 . ?
C16 C17 1.5140(18) . ?
C17 P2 1.8437(13) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 N2 1.341(2) . ?
C18 C19 1.379(2) . ?
C18 P2 1.8317(14) . ?
C19 C20 1.375(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.373(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.380(3) . ?
C21 H21 0.9500 . ?
C22 N2 1.352(2) . ?
C22 H22 0.9500 . ?
C23 C26 1.529(2) . ?
C23 C24 1.535(2) . ?
C23 C25 1.537(2) . ?
C23 P2 1.8617(14) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 F1 1.3199(18) . ?
C27 F2 1.3264(17) . ?
C27 F3 1.3287(16) . ?
C27 S1 1.8210(15) . ?
C28 F4 1.3342(19) . ?
C28 F5 1.337(2) . ?
C28 F6 1.3367(19) . ?
C28 S2 1.8203(16) . ?
N1 Pd1 2.1319(11) . ?
O1 S1 1.4792(10) . ?
O1 Pd1 2.1402(10) . ?
O2 S1 1.4316(12) . ?
O3 S1 1.4363(13) . ?
O4 S2 1.4460(11) . ?
O5 S2 1.4358(12) . ?
O6 S2 1.4340(12) . ?
P1 Pd1 2.2207(3) . ?
P2 Pd1 2.2707(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
N1 C1 C2 123.40(12) . . ?
N1 C1 P1 102.83(9) . . ?
C2 C1 P1 133.76(10) . . ?
C1 C2 C3 117.19(13) . . ?
C1 C2 H2 121.4 . . ?
C3 C2 H2 121.4 . . ?
C4 C3 C2 119.65(13) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 119.95(13) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
N1 C5 C4 120.68(13) . . ?
N1 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C8 C6 C7 109.41(12) . . ?
C8 C6 C9 109.96(13) . . ?
C7 C6 C9 111.37(13) . . ?
C8 C6 P1 108.44(10) . . ?
C7 C6 P1 109.92(9) . . ?
C9 C6 P1 107.68(9) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 P1 109.34(8) . . ?
C11 C10 H10A 109.8 . . ?
P1 C10 H10A 109.8 . . ?
C11 C10 H10B 109.8 . . ?
P1 C10 H10B 109.8 . . ?
H10A C10 H10B 108.3 . . ?
C12 C11 C16 119.89(12) . . ?
C12 C11 C10 118.65(12) . . ?
C16 C11 C10 121.46(12) . . ?
C13 C12 C11 120.75(13) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C14 C13 C12 119.63(13) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C13 C14 C15 120.01(13) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 C16 121.13(13) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 H15 119.4 . . ?
C15 C16 C11 118.60(12) . . ?
C15 C16 C17 119.29(12) . . ?
C11 C16 C17 121.93(12) . . ?
C16 C17 P2 118.02(9) . . ?
C16 C17 H17A 107.8 . . ?
P2 C17 H17A 107.8 . . ?
C16 C17 H17B 107.8 . . ?
P2 C17 H17B 107.8 . . ?
H17A C17 H17B 107.1 . . ?
N2 C18 C19 123.59(14) . . ?
N2 C18 P2 117.59(11) . . ?
C19 C18 P2 118.82(12) . . ?
C20 C19 C18 118.17(16) . . ?
C20 C19 H19 120.9 . . ?
C18 C19 H19 120.9 . . ?
C21 C20 C19 119.64(17) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C20 C21 C22 118.91(17) . . ?
C20 C21 H21 120.5 . . ?
C22 C21 H21 120.5 . . ?
N2 C22 C21 122.57(18) . . ?
N2 C22 H22 118.7 . . ?
C21 C22 H22 118.7 . . ?
C26 C23 C24 110.79(13) . . ?
C26 C23 C25 110.51(13) . . ?
C24 C23 C25 108.91(13) . . ?
C26 C23 P2 107.36(10) . . ?
C24 C23 P2 109.65(10) . . ?
C25 C23 P2 109.60(10) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
F1 C27 F2 108.40(13) . . ?
F1 C27 F3 108.56(12) . . ?
F2 C27 F3 108.02(12) . . ?
F1 C27 S1 111.21(10) . . ?
F2 C27 S1 110.72(10) . . ?
F3 C27 S1 109.85(10) . . ?
F4 C28 F5 107.40(13) . . ?
F4 C28 F6 107.25(14) . . ?
F5 C28 F6 107.14(14) . . ?
F4 C28 S2 112.04(11) . . ?
F5 C28 S2 111.04(12) . . ?
F6 C28 S2 111.71(11) . . ?
C5 N1 C1 119.12(12) . . ?
C5 N1 Pd1 138.05(10) . . ?
C1 N1 Pd1 100.33(8) . . ?
C18 N2 C22 117.11(16) . . ?
S1 O1 Pd1 124.80(6) . . ?
C10 P1 C1 110.21(6) . . ?
C10 P1 C6 112.23(6) . . ?
C1 P1 C6 107.67(6) . . ?
C10 P1 Pd1 119.31(4) . . ?
C1 P1 Pd1 84.35(4) . . ?
C6 P1 Pd1 118.45(5) . . ?
C18 P2 C17 104.40(6) . . ?
C18 P2 C23 104.14(6) . . ?
C17 P2 C23 106.73(6) . . ?
C18 P2 Pd1 113.91(5) . . ?
C17 P2 Pd1 110.70(4) . . ?
C23 P2 Pd1 116.02(5) . . ?
N1 Pd1 O1 94.35(4) . . ?
N1 Pd1 P1 69.92(3) . . ?
O1 Pd1 P1 163.86(3) . . ?
N1 Pd1 P2 158.71(3) . . ?
O1 Pd1 P2 102.50(3) . . ?
P1 Pd1 P2 93.635(13) . . ?
O2 S1 O3 117.27(8) . . ?
O2 S1 O1 113.96(7) . . ?
O3 S1 O1 113.99(7) . . ?
O2 S1 C27 104.63(7) . . ?
O3 S1 C27 104.14(8) . . ?
O1 S1 C27 100.16(6) . . ?
O6 S2 O5 115.62(7) . . ?
O6 S2 O4 115.30(7) . . ?
O5 S2 O4 114.49(7) . . ?
O6 S2 C28 103.43(7) . . ?
O5 S2 C28 103.34(8) . . ?
O4 S2 C28 102.04(7) . . ?

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
N1 C1 C2 C3 1.0(2) . . . . ?
P1 C1 C2 C3 179.38(11) . . . . ?
C1 C2 C3 C4 -0.3(2) . . . . ?
C2 C3 C4 C5 -0.6(2) . . . . ?
C3 C4 C5 N1 0.9(2) . . . . ?
P1 C10 C11 C12 100.50(12) . . . . ?
P1 C10 C11 C16 -79.58(13) . . . . ?
C16 C11 C12 C13 -0.90(19) . . . . ?
C10 C11 C12 C13 179.02(12) . . . . ?
C11 C12 C13 C14 0.5(2) . . . . ?
C12 C13 C14 C15 0.0(2) . . . . ?
C13 C14 C15 C16 0.0(2) . . . . ?
C14 C15 C16 C11 -0.37(19) . . . . ?
C14 C15 C16 C17 -175.51(12) . . . . ?
C12 C11 C16 C15 0.83(18) . . . . ?
C10 C11 C16 C15 -179.10(11) . . . . ?
C12 C11 C16 C17 175.83(11) . . . . ?
C10 C11 C16 C17 -4.10(18) . . . . ?
C15 C16 C17 P2 -105.52(12) . . . . ?
C11 C16 C17 P2 79.51(14) . . . . ?
N2 C18 C19 C20 -1.3(2) . . . . ?
P2 C18 C19 C20 177.85(13) . . . . ?
C18 C19 C20 C21 0.8(3) . . . . ?
C19 C20 C21 C22 -0.1(3) . . . . ?
C20 C21 C22 N2 -0.1(3) . . . . ?
C4 C5 N1 C1 -0.2(2) . . . . ?
C4 C5 N1 Pd1 -158.17(11) . . . . ?
C2 C1 N1 C5 -0.74(19) . . . . ?
P1 C1 N1 C5 -179.55(10) . . . . ?
C2 C1 N1 Pd1 164.49(11) . . . . ?
P1 C1 N1 Pd1 -14.33(8) . . . . ?
C19 C18 N2 C22 1.1(2) . . . . ?
P2 C18 N2 C22 -178.10(14) . . . . ?
C21 C22 N2 C18 -0.3(3) . . . . ?
C11 C10 P1 C1 -61.59(11) . . . . ?
C11 C10 P1 C6 178.41(9) . . . . ?
C11 C10 P1 Pd1 33.37(11) . . . . ?
N1 C1 P1 C10 132.78(9) . . . . ?
C2 C1 P1 C10 -45.85(15) . . . . ?
N1 C1 P1 C6 -104.51(9) . . . . ?
C2 C1 P1 C6 76.86(15) . . . . ?
N1 C1 P1 Pd1 13.58(8) . . . . ?
C2 C1 P1 Pd1 -165.05(14) . . . . ?
C8 C6 P1 C10 74.34(11) . . . . ?
C7 C6 P1 C10 -45.23(12) . . . . ?
C9 C6 P1 C10 -166.72(10) . . . . ?
C8 C6 P1 C1 -47.13(11) . . . . ?
C7 C6 P1 C1 -166.70(10) . . . . ?
C9 C6 P1 C1 71.82(12) . . . . ?
C8 C6 P1 Pd1 -140.29(8) . . . . ?
C7 C6 P1 Pd1 100.14(9) . . . . ?
C9 C6 P1 Pd1 -21.35(12) . . . . ?
N2 C18 P2 C17 -12.82(13) . . . . ?
C19 C18 P2 C17 167.94(12) . . . . ?
N2 C18 P2 C23 98.97(13) . . . . ?
C19 C18 P2 C23 -80.28(13) . . . . ?
N2 C18 P2 Pd1 -133.69(11) . . . . ?
C19 C18 P2 Pd1 47.07(13) . . . . ?
C16 C17 P2 C18 -139.29(10) . . . . ?
C16 C17 P2 C23 110.81(11) . . . . ?
C16 C17 P2 Pd1 -16.31(11) . . . . ?
C26 C23 P2 C18 -172.79(11) . . . . ?
C24 C23 P2 C18 66.78(12) . . . . ?
C25 C23 P2 C18 -52.73(12) . . . . ?
C26 C23 P2 C17 -62.70(12) . . . . ?
C24 C23 P2 C17 176.87(11) . . . . ?
C25 C23 P2 C17 57.37(12) . . . . ?
C26 C23 P2 Pd1 61.19(11) . . . . ?
C24 C23 P2 Pd1 -59.24(12) . . . . ?
C25 C23 P2 Pd1 -178.74(9) . . . . ?
Pd1 O1 S1 O2 -84.18(10) . . . . ?
Pd1 O1 S1 O3 54.12(10) . . . . ?
Pd1 O1 S1 C27 164.69(8) . . . . ?
F1 C27 S1 O2 -62.68(12) . . . . ?
F2 C27 S1 O2 176.74(11) . . . . ?
F3 C27 S1 O2 57.52(12) . . . . ?
F1 C27 S1 O3 173.67(10) . . . . ?
F2 C27 S1 O3 53.09(12) . . . . ?
F3 C27 S1 O3 -66.14(12) . . . . ?
F1 C27 S1 O1 55.56(11) . . . . ?
F2 C27 S1 O1 -65.02(12) . . . . ?
F3 C27 S1 O1 175.75(10) . . . . ?
F4 C28 S2 O6 -178.13(12) . . . . ?
F5 C28 S2 O6 61.77(12) . . . . ?
F6 C28 S2 O6 -57.77(14) . . . . ?
F4 C28 S2 O5 -57.24(13) . . . . ?
F5 C28 S2 O5 -177.33(11) . . . . ?
F6 C28 S2 O5 63.13(13) . . . . ?
F4 C28 S2 O4 61.86(13) . . . . ?
F5 C28 S2 O4 -58.23(12) . . . . ?
F6 C28 S2 O4 -177.78(12) . . . . ?

_refine_diff_density_max         0.383
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.054

