# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_MG_B2_0036
_database_code_depnum_ccdc_archive 'CCDC 1850700'
_audit_update_record             
;
2018-06-20 deposited with the CCDC.
2018-08-23 downloaded from the CCDC.
;
#===============================================================================
_audit_creation_method           SHELXL-2014/7

#-------------------------------------------------------------------------------
# Inserted by local software: cifUpdate ver. 3.0  (Andrew D. Bond, July 2015)
#-------------------------------------------------------------------------------
_cambridge_user_name             'Jorge Peiro'
_cambridge_user_crsid            jp753
_cambridge_supervisor_name       'Matthew Gaunt'
_cambridge_supervisor_crsid      mjg32
_cambridge_crystallographer_name 'Andrew Bond'
_cambridge_crystallographer_crsid adb29
_cambridge_sample_id             JPC-055
_cambridge_data_id               MG_B2_0036

_database_code_CSD               ?
#-------------------------------------------------------------------------------

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H21 F3 N2 O2'
_chemical_formula_sum            'C16 H21 F3 N2 O2'
_chemical_formula_weight         330.35

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.0203(7)
_cell_length_b                   10.3915(6)
_cell_length_c                   12.8930(7)
_cell_angle_alpha                90
_cell_angle_beta                 103.151(2)
_cell_angle_gamma                90
_cell_volume                     1698.68(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    9623
_cell_measurement_theta_min      3.49
_cell_measurement_theta_max      66.75

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_F_000             696
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.918
_shelx_estimated_absorpt_T_min   0.657
_shelx_estimated_absorpt_T_max   0.838
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6450
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Incoatec I\mS Cu microsource'
_diffrn_measurement_device_type  'Bruker D8-QUEST PHOTON-100'
_diffrn_measurement_method       'ω and φ-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13941
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.486
_diffrn_reflns_theta_max         66.855
_diffrn_reflns_theta_full        66.855
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             2999
_reflns_number_gt                2673
_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, 2014)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL

_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)+(0.0603P)²+1.4099P] 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         2999
_refine_ls_number_parameters     211
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0534
_refine_ls_wR_factor_ref         0.1500
_refine_ls_wR_factor_gt          0.1463
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.243
_refine_diff_density_min         -0.236
_refine_diff_density_rms         0.052

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
F1 F 0.90199(13) 0.42345(19) 0.68507(14) 0.0718(5) Uani 1 1 d . . . . .
F2 F 0.97286(13) 0.23934(19) 0.69257(14) 0.0762(6) Uani 1 1 d . . . . .
F3 F 1.01652(12) 0.38511(19) 0.59355(13) 0.0671(5) Uani 1 1 d . . . . .
O1 O 0.43899(14) 0.36756(17) 0.72649(13) 0.0499(5) Uani 1 1 d . . . . .
O2 O 0.59193(11) 0.16960(14) 0.51383(11) 0.0325(4) Uani 1 1 d . . . . .
N1 N 0.40165(13) 0.23205(17) 0.58299(14) 0.0332(4) Uani 1 1 d . . . . .
N2 N 0.76127(13) 0.25019(17) 0.56604(14) 0.0324(4) Uani 1 1 d . . . . .
C1 C 0.39083(18) 0.3417(2) 0.63538(19) 0.0398(5) Uani 1 1 d . . . . .
C2 C 0.3096(2) 0.4245(2) 0.5629(2) 0.0487(6) Uani 1 1 d . . . . .
H2A H 0.3353 0.5140 0.5619 0.058 Uiso 1 1 calc R U . . .
H2B H 0.2426 0.4251 0.5870 0.058 Uiso 1 1 calc R U . . .
C3 C 0.2939(2) 0.3633(2) 0.45248(19) 0.0428(6) Uani 1 1 d . . . . .
H3A H 0.2170 0.3614 0.4173 0.051 Uiso 1 1 calc R U . . .
C4 C 0.33576(17) 0.2237(2) 0.47442(18) 0.0365(5) Uani 1 1 d . . . . .
H4A H 0.3822 0.2034 0.4245 0.044 Uiso 1 1 calc R U . . .
C5 C 0.3539(3) 0.4330(3) 0.3821(3) 0.0638(8) Uani 1 1 d . . . . .
H5A H 0.3296 0.5224 0.3725 0.096 Uiso 1 1 calc R U . . .
H5B H 0.3417 0.3904 0.3125 0.096 Uiso 1 1 calc R U . . .
H5C H 0.4295 0.4315 0.4155 0.096 Uiso 1 1 calc R U . . .
C6 C 0.2513(2) 0.1190(2) 0.4634(2) 0.0478(6) Uani 1 1 d . . . . .
H6A H 0.2889 0.0363 0.4863 0.057 Uiso 1 1 calc R U . . .
C7 C 0.1951(3) 0.1031(3) 0.3462(3) 0.0693(9) Uani 1 1 d . . . . .
H7A H 0.2476 0.0965 0.3027 0.104 Uiso 1 1 calc R U . . .
H7B H 0.1498 0.1779 0.3231 0.104 Uiso 1 1 calc R U . . .
H7C H 0.1520 0.0249 0.3376 0.104 Uiso 1 1 calc R U . . .
C8 C 0.1737(2) 0.1395(3) 0.5344(3) 0.0720(9) Uani 1 1 d . . . . .
H8A H 0.2126 0.1477 0.6087 0.108 Uiso 1 1 calc R U . . .
H8B H 0.1257 0.0657 0.5276 0.108 Uiso 1 1 calc R U . . .
H8C H 0.1329 0.2181 0.5125 0.108 Uiso 1 1 calc R U . . .
C9 C 0.47711(16) 0.1336(2) 0.63025(17) 0.0326(5) Uani 1 1 d . . . . .
H9A H 0.4575 0.0511 0.5924 0.039 Uiso 1 1 calc R U . . .
H9B H 0.4741 0.1211 0.7056 0.039 Uiso 1 1 calc R U . . .
C10 C 0.58819(16) 0.1687(2) 0.62491(16) 0.0322(5) Uani 1 1 d . . . . .
H10A H 0.6069 0.2546 0.6569 0.039 Uiso 1 1 calc R U . . .
H10B H 0.6387 0.1049 0.6644 0.039 Uiso 1 1 calc R U . . .
C11 C 0.68246(16) 0.20993(19) 0.48946(17) 0.0306(5) Uani 1 1 d . . . . .
C12 C 0.68531(18) 0.2051(2) 0.38194(17) 0.0361(5) Uani 1 1 d . . . . .
H12A H 0.6262 0.1757 0.3297 0.043 Uiso 1 1 calc R U . . .
C13 C 0.77570(19) 0.2440(2) 0.35394(18) 0.0415(5) Uani 1 1 d . . . . .
H13A H 0.7806 0.2413 0.2816 0.050 Uiso 1 1 calc R U . . .
C14 C 0.86088(18) 0.2878(2) 0.43287(19) 0.0428(6) Uani 1 1 d . . . . .
H14A H 0.9246 0.3155 0.4159 0.051 Uiso 1 1 calc R U . . .
C15 C 0.84865(17) 0.2890(2) 0.53522(18) 0.0364(5) Uani 1 1 d . . . . .
C16 C 0.93530(19) 0.3345(3) 0.6258(2) 0.0466(6) 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
F1 C16 1.333(3) . ?
F2 C16 1.330(3) . ?
F3 C16 1.329(3) . ?
O1 C1 1.229(3) . ?
O2 C11 1.354(3) . ?
O2 C10 1.444(2) . ?
N1 C1 1.349(3) . ?
N1 C9 1.453(3) . ?
N1 C4 1.469(3) . ?
N2 C11 1.320(3) . ?
N2 C15 1.349(3) . ?
C1 C2 1.510(3) . ?
C2 C3 1.530(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C5 1.512(4) . ?
C3 C4 1.553(3) . ?
C3 H3A 1.0000 . ?
C4 C6 1.531(3) . ?
C4 H4A 1.0000 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C8 1.524(4) . ?
C6 C7 1.531(4) . ?
C6 H6A 1.0000 . ?
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 C10 1.508(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.396(3) . ?
C12 C13 1.368(3) . ?
C12 H12A 0.9500 . ?
C13 C14 1.400(3) . ?
C13 H13A 0.9500 . ?
C14 C15 1.365(3) . ?
C14 H14A 0.9500 . ?
C15 C16 1.503(3) . ?

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
C11 O2 C10 117.38(15) . . ?
C1 N1 C9 121.54(18) . . ?
C1 N1 C4 114.99(18) . . ?
C9 N1 C4 123.40(17) . . ?
C11 N2 C15 116.01(18) . . ?
O1 C1 N1 125.1(2) . . ?
O1 C1 C2 126.9(2) . . ?
N1 C1 C2 108.0(2) . . ?
C1 C2 C3 105.42(19) . . ?
C1 C2 H2A 110.7 . . ?
C3 C2 H2A 110.7 . . ?
C1 C2 H2B 110.7 . . ?
C3 C2 H2B 110.7 . . ?
H2A C2 H2B 108.8 . . ?
C5 C3 C2 112.4(2) . . ?
C5 C3 C4 110.4(2) . . ?
C2 C3 C4 104.56(19) . . ?
C5 C3 H3A 109.8 . . ?
C2 C3 H3A 109.8 . . ?
C4 C3 H3A 109.8 . . ?
N1 C4 C6 112.47(19) . . ?
N1 C4 C3 102.89(17) . . ?
C6 C4 C3 115.57(19) . . ?
N1 C4 H4A 108.5 . . ?
C6 C4 H4A 108.5 . . ?
C3 C4 H4A 108.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C8 C6 C4 113.9(2) . . ?
C8 C6 C7 112.0(2) . . ?
C4 C6 C7 109.9(2) . . ?
C8 C6 H6A 106.9 . . ?
C4 C6 H6A 106.9 . . ?
C7 C6 H6A 106.9 . . ?
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 . . ?
N1 C9 C10 111.97(17) . . ?
N1 C9 H9A 109.2 . . ?
C10 C9 H9A 109.2 . . ?
N1 C9 H9B 109.2 . . ?
C10 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
O2 C10 C9 107.21(16) . . ?
O2 C10 H10A 110.3 . . ?
C9 C10 H10A 110.3 . . ?
O2 C10 H10B 110.3 . . ?
C9 C10 H10B 110.3 . . ?
H10A C10 H10B 108.5 . . ?
N2 C11 O2 119.63(18) . . ?
N2 C11 C12 124.2(2) . . ?
O2 C11 C12 116.14(18) . . ?
C13 C12 C11 118.0(2) . . ?
C13 C12 H12A 121.0 . . ?
C11 C12 H12A 121.0 . . ?
C12 C13 C14 119.4(2) . . ?
C12 C13 H13A 120.3 . . ?
C14 C13 H13A 120.3 . . ?
C15 C14 C13 117.3(2) . . ?
C15 C14 H14A 121.4 . . ?
C13 C14 H14A 121.4 . . ?
N2 C15 C14 125.0(2) . . ?
N2 C15 C16 113.5(2) . . ?
C14 C15 C16 121.4(2) . . ?
F3 C16 F2 107.2(2) . . ?
F3 C16 F1 106.9(2) . . ?
F2 C16 F1 105.3(2) . . ?
F3 C16 C15 113.1(2) . . ?
F2 C16 C15 111.7(2) . . ?
F1 C16 C15 112.3(2) . . ?

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
C9 N1 C1 O1 -2.5(4) . . . . ?
C4 N1 C1 O1 -179.7(2) . . . . ?
C9 N1 C1 C2 177.90(19) . . . . ?
C4 N1 C1 C2 0.7(3) . . . . ?
O1 C1 C2 C3 167.3(2) . . . . ?
N1 C1 C2 C3 -13.2(3) . . . . ?
C1 C2 C3 C5 -100.2(3) . . . . ?
C1 C2 C3 C4 19.6(3) . . . . ?
C1 N1 C4 C6 -113.3(2) . . . . ?
C9 N1 C4 C6 69.6(3) . . . . ?
C1 N1 C4 C3 11.8(3) . . . . ?
C9 N1 C4 C3 -165.39(19) . . . . ?
C5 C3 C4 N1 102.4(2) . . . . ?
C2 C3 C4 N1 -18.7(2) . . . . ?
C5 C3 C4 C6 -134.6(2) . . . . ?
C2 C3 C4 C6 104.2(2) . . . . ?
N1 C4 C6 C8 60.8(3) . . . . ?
C3 C4 C6 C8 -57.0(3) . . . . ?
N1 C4 C6 C7 -172.6(2) . . . . ?
C3 C4 C6 C7 69.6(3) . . . . ?
C1 N1 C9 C10 -77.8(2) . . . . ?
C4 N1 C9 C10 99.2(2) . . . . ?
C11 O2 C10 C9 174.36(16) . . . . ?
N1 C9 C10 O2 -66.1(2) . . . . ?
C15 N2 C11 O2 -179.88(18) . . . . ?
C15 N2 C11 C12 0.4(3) . . . . ?
C10 O2 C11 N2 -2.2(3) . . . . ?
C10 O2 C11 C12 177.61(18) . . . . ?
N2 C11 C12 C13 0.3(3) . . . . ?
O2 C11 C12 C13 -179.45(19) . . . . ?
C11 C12 C13 C14 -0.5(3) . . . . ?
C12 C13 C14 C15 0.1(4) . . . . ?
C11 N2 C15 C14 -0.9(3) . . . . ?
C11 N2 C15 C16 179.61(19) . . . . ?
C13 C14 C15 N2 0.6(4) . . . . ?
C13 C14 C15 C16 -179.9(2) . . . . ?
N2 C15 C16 F3 -173.3(2) . . . . ?
C14 C15 C16 F3 7.1(3) . . . . ?
N2 C15 C16 F2 65.7(3) . . . . ?
C14 C15 C16 F2 -113.8(3) . . . . ?
N2 C15 C16 F1 -52.3(3) . . . . ?
C14 C15 C16 F1 128.2(2) . . . . ?

####################################################################### 
# 
# 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_MG_B1_0024
_database_code_depnum_ccdc_archive 'CCDC 1850701'
_audit_update_record             
;
2018-06-20 deposited with the CCDC.
2018-08-23 downloaded from the CCDC.
;
#===============================================================================
_audit_creation_method           SHELXL-2014/7

#-------------------------------------------------------------------------------
# Inserted by local software: cifUpdate ver. 3.0  (Andrew D. Bond, July 2015)
#-------------------------------------------------------------------------------
_cambridge_user_name             'Png Zhuang Mao'
_cambridge_user_crsid            zmp21
_cambridge_supervisor_name       'Matthew Gaunt'
_cambridge_supervisor_crsid      mjg32
_cambridge_crystallographer_name 'Andrew Bond'
_cambridge_crystallographer_crsid adb29
_cambridge_sample_id             ZM17-1133A
_cambridge_data_id               MG_B1_0024

_database_code_CSD               ?
#-------------------------------------------------------------------------------

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H60 F4 N2 O8 Pd3, 2.25(C H2 Cl2)'
_chemical_formula_sum            'C36.25 H64.50 Cl4.50 F4 N2 O8 Pd3'
_chemical_formula_weight         1211.12

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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                   11.8915(4)
_cell_length_b                   14.4371(5)
_cell_length_c                   15.9414(6)
_cell_angle_alpha                84.9399(13)
_cell_angle_beta                 77.9747(13)
_cell_angle_gamma                68.7283(13)
_cell_volume                     2494.14(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    9872
_cell_measurement_theta_min      3.29
_cell_measurement_theta_max      67.53

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_F_000             1221
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    11.367
_shelx_estimated_absorpt_T_min   0.396
_shelx_estimated_absorpt_T_max   0.600
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5917
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Incoatec I\mS Cu microsource'
_diffrn_measurement_device_type  'Bruker D8-QUEST PHOTON-100'
_diffrn_measurement_method       'ω and φ-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27628
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.834
_diffrn_reflns_theta_max         67.527
_diffrn_reflns_theta_full        67.527
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.980
_reflns_number_total             8826
_reflns_number_gt                7492
_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, 2014)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL

_refine_special_details          
;
One dichloromethane solvent molecule is disordered across an inversion centre.
It is modelled with 50% total site occupancy to give reasonable displacement
parameters.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0332P)²+5.5788P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8826
_refine_ls_number_parameters     537
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0322
_refine_ls_wR_factor_ref         0.0816
_refine_ls_wR_factor_gt          0.0776
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.033
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.398
_refine_diff_density_min         -0.913
_refine_diff_density_rms         0.087

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 0.65499(2) 0.32995(2) 0.76840(2) 0.02498(8) Uani 1 1 d . . . . .
Pd2 Pd 0.64778(2) 0.51933(2) 0.70267(2) 0.02092(7) Uani 1 1 d . . . . .
Pd3 Pd 0.64419(2) 0.70609(2) 0.62909(2) 0.02355(7) Uani 1 1 d . . . . .
O1 O 0.4660(3) 0.4025(2) 0.79338(19) 0.0384(7) Uani 1 1 d . . . . .
O2 O 0.4647(2) 0.5511(2) 0.73602(18) 0.0330(6) Uani 1 1 d . . . . .
O3 O 0.6595(3) 0.4063(2) 0.88050(16) 0.0336(6) Uani 1 1 d . . . . .
O4 O 0.6497(3) 0.5546(2) 0.82145(16) 0.0328(6) Uani 1 1 d . . . . .
O5 O 0.8330(2) 0.47743(19) 0.67302(17) 0.0298(6) Uani 1 1 d . . . . .
O6 O 0.8396(2) 0.62772(19) 0.63014(17) 0.0309(6) Uani 1 1 d . . . . .
O7 O 0.6425(2) 0.49126(19) 0.58216(16) 0.0286(6) Uani 1 1 d . . . . .
O8 O 0.6659(3) 0.6308(2) 0.51851(16) 0.0357(7) Uani 1 1 d . . . . .
F1 F 1.0639(3) 0.1255(3) 1.01422(18) 0.0646(9) Uani 1 1 d . . . . .
F2 F 0.8911(3) 0.2508(2) 1.01270(17) 0.0620(8) Uani 1 1 d . . . . .
F3 F 0.9961(2) 0.8064(2) 0.6825(2) 0.0632(9) Uani 1 1 d . . . . .
F4 F 0.9658(3) 0.9325(2) 0.7616(2) 0.0643(9) Uani 1 1 d . . . . .
N1 N 0.8429(3) 0.2615(2) 0.72712(18) 0.0259(7) Uani 1 1 d . . . . .
H1 H 0.8720 0.3174 0.7046 0.031 Uiso 1 1 calc R U . . .
N2 N 0.5999(3) 0.7803(2) 0.74403(19) 0.0230(6) Uani 1 1 d . . . . .
H2 H 0.6077 0.7271 0.7894 0.028 Uiso 1 1 calc R U . . .
C1 C 0.6473(4) 0.2580(3) 0.6708(3) 0.0377(10) Uani 1 1 d . . . . .
H1A H 0.6387 0.1937 0.6910 0.045 Uiso 1 1 calc R U . . .
H1B H 0.5751 0.2978 0.6452 0.045 Uiso 1 1 calc R U . . .
C2 C 0.7644(4) 0.2404(3) 0.6043(3) 0.0351(9) Uani 1 1 d . . . . .
H2A H 0.7642 0.3066 0.5797 0.042 Uiso 1 1 calc R U . . .
C3 C 0.7686(5) 0.1776(4) 0.5307(3) 0.0546(13) Uani 1 1 d . . . . .
H3A H 0.6911 0.2057 0.5096 0.082 Uiso 1 1 calc R U . . .
H3B H 0.7805 0.1093 0.5512 0.082 Uiso 1 1 calc R U . . .
H3C H 0.8368 0.1776 0.4841 0.082 Uiso 1 1 calc R U . . .
C4 C 0.8730(4) 0.1971(3) 0.6503(2) 0.0282(8) Uani 1 1 d . . . . .
H4A H 0.8748 0.1297 0.6725 0.034 Uiso 1 1 calc R U . . .
C5 C 1.0024(4) 0.1845(3) 0.5978(2) 0.0358(9) Uani 1 1 d . . . . .
H5A H 1.0526 0.1872 0.6400 0.043 Uiso 1 1 calc R U . . .
C6 C 1.0046(5) 0.2687(4) 0.5329(3) 0.0546(14) Uani 1 1 d . . . . .
H6A H 1.0899 0.2637 0.5108 0.082 Uiso 1 1 calc R U . . .
H6B H 0.9587 0.3328 0.5610 0.082 Uiso 1 1 calc R U . . .
H6C H 0.9667 0.2634 0.4854 0.082 Uiso 1 1 calc R U . . .
C7 C 1.0664(5) 0.0833(4) 0.5561(3) 0.0499(12) Uani 1 1 d . . . . .
H7A H 1.1504 0.0767 0.5280 0.075 Uiso 1 1 calc R U . . .
H7B H 1.0212 0.0770 0.5133 0.075 Uiso 1 1 calc R U . . .
H7C H 1.0688 0.0310 0.6000 0.075 Uiso 1 1 calc R U . . .
C8 C 0.9192(3) 0.2112(3) 0.7931(2) 0.0255(8) Uani 1 1 d . . . . .
H8A H 0.9926 0.1558 0.7646 0.031 Uiso 1 1 calc R U . . .
C9 C 0.8489(4) 0.1664(3) 0.8658(2) 0.0295(8) Uani 1 1 d . . . . .
H9A H 0.8206 0.1193 0.8422 0.035 Uiso 1 1 calc R U . . .
H9B H 0.7756 0.2198 0.8953 0.035 Uiso 1 1 calc R U . . .
C10 C 0.9313(4) 0.1119(3) 0.9299(3) 0.0386(10) Uani 1 1 d . . . . .
H10A H 0.8829 0.0878 0.9792 0.046 Uiso 1 1 calc R U . . .
H10B H 0.9991 0.0536 0.9021 0.046 Uiso 1 1 calc R U . . .
C11 C 0.9831(4) 0.1790(4) 0.9606(3) 0.0439(11) Uani 1 1 d . . . . .
C12 C 1.0472(4) 0.2299(4) 0.8919(3) 0.0427(11) Uani 1 1 d . . . . .
H12A H 1.1237 0.1802 0.8616 0.051 Uiso 1 1 calc R U . . .
H12B H 1.0698 0.2787 0.9181 0.051 Uiso 1 1 calc R U . . .
C13 C 0.9646(4) 0.2832(3) 0.8275(3) 0.0343(9) Uani 1 1 d . . . . .
H13A H 0.8935 0.3391 0.8559 0.041 Uiso 1 1 calc R U . . .
H13B H 1.0112 0.3107 0.7795 0.041 Uiso 1 1 calc R U . . .
C14 C 0.4688(4) 0.7796(3) 0.6260(3) 0.0379(10) Uani 1 1 d . . . . .
H14A H 0.4595 0.8426 0.5931 0.045 Uiso 1 1 calc R U . . .
H14B H 0.4362 0.7394 0.5975 0.045 Uiso 1 1 calc R U . . .
C15 C 0.3980(4) 0.8016(3) 0.7174(3) 0.0363(9) Uani 1 1 d . . . . .
H15A H 0.3998 0.7371 0.7467 0.044 Uiso 1 1 calc R U . . .
C16 C 0.2635(4) 0.8666(4) 0.7177(4) 0.0602(15) Uani 1 1 d . . . . .
H16A H 0.2168 0.8731 0.7766 0.090 Uiso 1 1 calc R U . . .
H16B H 0.2285 0.8358 0.6825 0.090 Uiso 1 1 calc R U . . .
H16C H 0.2590 0.9326 0.6940 0.090 Uiso 1 1 calc R U . . .
C17 C 0.4664(3) 0.8470(3) 0.7626(3) 0.0303(8) Uani 1 1 d . . . . .
H17A H 0.4604 0.9131 0.7349 0.036 Uiso 1 1 calc R U . . .
C18 C 0.4202(4) 0.8635(3) 0.8598(3) 0.0378(10) Uani 1 1 d . . . . .
H18A H 0.4909 0.8661 0.8830 0.045 Uiso 1 1 calc R U . . .
C19 C 0.3862(5) 0.7781(4) 0.9073(3) 0.0531(13) Uani 1 1 d . . . . .
H19A H 0.3706 0.7881 0.9693 0.080 Uiso 1 1 calc R U . . .
H19B H 0.4540 0.7152 0.8923 0.080 Uiso 1 1 calc R U . . .
H19C H 0.3121 0.7763 0.8909 0.080 Uiso 1 1 calc R U . . .
C20 C 0.3162(5) 0.9646(4) 0.8802(4) 0.0581(14) Uani 1 1 d . . . . .
H20A H 0.2971 0.9755 0.9421 0.087 Uiso 1 1 calc R U . . .
H20B H 0.2428 0.9649 0.8612 0.087 Uiso 1 1 calc R U . . .
H20C H 0.3424 1.0177 0.8502 0.087 Uiso 1 1 calc R U . . .
C21 C 0.6836(3) 0.8318(3) 0.7578(2) 0.0248(8) Uani 1 1 d . . . . .
H21A H 0.6349 0.8866 0.7993 0.030 Uiso 1 1 calc R U . . .
C22 C 0.7314(4) 0.8783(3) 0.6753(3) 0.0333(9) Uani 1 1 d . . . . .
H22A H 0.6615 0.9232 0.6498 0.040 Uiso 1 1 calc R U . . .
H22B H 0.7831 0.8256 0.6335 0.040 Uiso 1 1 calc R U . . .
C23 C 0.8070(4) 0.9368(3) 0.6942(3) 0.0412(10) Uani 1 1 d . . . . .
H23A H 0.8434 0.9623 0.6397 0.049 Uiso 1 1 calc R U . . .
H23B H 0.7525 0.9946 0.7301 0.049 Uiso 1 1 calc R U . . .
C24 C 0.9068(4) 0.8742(4) 0.7395(3) 0.0441(11) Uani 1 1 d . . . . .
C25 C 0.8668(4) 0.8194(4) 0.8173(3) 0.0430(11) Uani 1 1 d . . . . .
H25A H 0.8173 0.8674 0.8634 0.052 Uiso 1 1 calc R U . . .
H25B H 0.9401 0.7727 0.8382 0.052 Uiso 1 1 calc R U . . .
C26 C 0.7903(4) 0.7615(3) 0.7971(3) 0.0349(9) Uani 1 1 d . . . . .
H26A H 0.8425 0.7076 0.7566 0.042 Uiso 1 1 calc R U . . .
H26B H 0.7585 0.7310 0.8505 0.042 Uiso 1 1 calc R U . . .
C27 C 0.4137(3) 0.4915(3) 0.7739(2) 0.0303(9) Uani 1 1 d . . . . .
C28 C 0.2758(4) 0.5352(4) 0.7983(3) 0.0444(11) Uani 1 1 d . . . . .
H28A H 0.2420 0.4818 0.8049 0.067 Uiso 1 1 calc R U . . .
H28B H 0.2430 0.5817 0.7533 0.067 Uiso 1 1 calc R U . . .
H28C H 0.2526 0.5705 0.8525 0.067 Uiso 1 1 calc R U . . .
C29 C 0.6526(3) 0.4934(3) 0.8840(2) 0.0289(8) Uani 1 1 d . . . . .
C30 C 0.6479(5) 0.5329(4) 0.9700(3) 0.0501(12) Uani 1 1 d . . . . .
H30A H 0.6938 0.4785 1.0048 0.075 Uiso 1 1 calc R U . . .
H30B H 0.5622 0.5611 0.9996 0.075 Uiso 1 1 calc R U . . .
H30C H 0.6847 0.5846 0.9613 0.075 Uiso 1 1 calc R U . . .
C31 C 0.8889(3) 0.5381(3) 0.6456(2) 0.0270(8) Uani 1 1 d . . . . .
C32 C 1.0262(4) 0.4952(4) 0.6325(3) 0.0481(12) Uani 1 1 d . . . . .
H32A H 1.0609 0.4962 0.5712 0.072 Uiso 1 1 calc R U . . .
H32B H 1.0519 0.4266 0.6543 0.072 Uiso 1 1 calc R U . . .
H32C H 1.0556 0.5349 0.6635 0.072 Uiso 1 1 calc R U . . .
C33 C 0.6548(3) 0.5480(3) 0.5179(2) 0.0263(8) Uani 1 1 d . . . . .
C34 C 0.6531(4) 0.5111(3) 0.4330(3) 0.0379(10) Uani 1 1 d . . . . .
H34A H 0.6904 0.5459 0.3864 0.057 Uiso 1 1 calc R U . . .
H34B H 0.5680 0.5237 0.4281 0.057 Uiso 1 1 calc R U . . .
H34C H 0.6998 0.4395 0.4292 0.057 Uiso 1 1 calc R U . . .
C100 C 0.4686(5) 0.2021(4) 0.8929(4) 0.0639(15) Uani 1 1 d . . . . .
H101 H 0.4528 0.2202 0.8340 0.077 Uiso 1 1 calc R U . . .
H102 H 0.5079 0.2462 0.9087 0.077 Uiso 1 1 calc R U . . .
Cl1 Cl 0.32930(13) 0.21970(13) 0.96391(11) 0.0783(5) Uani 1 1 d . . . . .
Cl2 Cl 0.56739(15) 0.07914(12) 0.89544(13) 0.0878(5) Uani 1 1 d . . . . .
C101 C 0.6225(8) 0.8064(6) 0.3893(5) 0.099(3) Uani 1 1 d . . . . .
H103 H 0.5413 0.7993 0.3961 0.119 Uiso 1 1 calc R U . . .
H104 H 0.6642 0.7646 0.4344 0.119 Uiso 1 1 calc R U . . .
Cl3 Cl 0.7075(2) 0.7593(2) 0.29090(14) 0.1309(9) Uani 1 1 d . . . . .
Cl4 Cl 0.5993(4) 0.9245(2) 0.4073(2) 0.1862(15) Uani 1 1 d . . . . .
C103 C 0.949(3) 0.494(4) 1.0140(13) 0.142(16) Uiso 0.25 1 d D . P . .
H105 H 0.9273 0.4362 1.0134 0.170 Uiso 0.25 1 d R U P . .
H106 H 0.8745 0.5465 1.0377 0.170 Uiso 0.25 1 d R U P . .
Cl5 Cl 0.9726(3) 0.5276(4) 0.9107(5) 0.163(3) Uani 0.5 1 d D . P . .


_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
Pd1 C1 1.980(4) . ?
Pd1 O1 2.073(3) . ?
Pd1 N1 2.074(3) . ?
Pd1 O3 2.200(3) . ?
Pd1 Pd2 2.8182(4) . ?
Pd2 O4 2.010(3) . ?
Pd2 O7 2.016(2) . ?
Pd2 O2 2.018(3) . ?
Pd2 O5 2.022(3) . ?
Pd2 Pd3 2.8333(4) . ?
Pd3 C14 1.976(4) . ?
Pd3 O8 2.074(3) . ?
Pd3 N2 2.078(3) . ?
Pd3 O6 2.188(3) . ?
O1 C27 1.251(5) . ?
O2 C27 1.268(5) . ?
O3 C29 1.236(5) . ?
O4 C29 1.269(5) . ?
O5 C31 1.279(4) . ?
O6 C31 1.238(5) . ?
O7 C33 1.272(4) . ?
O8 C33 1.251(5) . ?
F1 C11 1.392(5) . ?
F2 C11 1.382(5) . ?
F3 C24 1.383(5) . ?
F4 C24 1.382(5) . ?
N1 C8 1.498(4) . ?
N1 C4 1.507(5) . ?
N1 H1 1.0000 . ?
N2 C21 1.499(4) . ?
N2 C17 1.510(4) . ?
N2 H2 1.0000 . ?
C1 C2 1.517(6) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C4 1.525(5) . ?
C2 C3 1.526(6) . ?
C2 H2A 1.0000 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.545(6) . ?
C4 H4A 1.0000 . ?
C5 C7 1.520(6) . ?
C5 C6 1.529(6) . ?
C5 H5A 1.0000 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C13 1.518(5) . ?
C8 C9 1.522(5) . ?
C8 H8A 1.0000 . ?
C9 C10 1.529(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.484(7) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.496(7) . ?
C12 C13 1.530(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.519(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C17 1.526(6) . ?
C15 C16 1.532(6) . ?
C15 H15A 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.541(6) . ?
C17 H17A 1.0000 . ?
C18 C19 1.525(7) . ?
C18 C20 1.540(6) . ?
C18 H18A 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.522(5) . ?
C21 C26 1.523(5) . ?
C21 H21A 1.0000 . ?
C22 C23 1.523(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.488(7) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.497(7) . ?
C25 C26 1.533(6) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.505(5) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.514(5) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.496(5) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.503(5) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C100 Cl2 1.740(6) . ?
C100 Cl1 1.747(5) . ?
C100 H101 0.9900 . ?
C100 H102 0.9900 . ?
C101 Cl4 1.667(8) . ?
C101 Cl3 1.724(8) . ?
C101 H103 0.9900 . ?
C101 H104 0.9900 . ?
C103 C103 1.27(6) 2_767 ?
C103 Cl5 1.612(17) 2_767 ?
C103 Cl5 1.670(17) . ?
C103 H105 0.9601 . ?
C103 H106 0.9600 . ?
Cl5 C103 1.612(17) 2_767 ?

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
C1 Pd1 O1 92.08(15) . . ?
C1 Pd1 N1 82.72(15) . . ?
O1 Pd1 N1 172.72(12) . . ?
C1 Pd1 O3 177.60(15) . . ?
O1 Pd1 O3 87.01(11) . . ?
N1 Pd1 O3 98.39(11) . . ?
C1 Pd1 Pd2 105.49(13) . . ?
O1 Pd1 Pd2 81.54(8) . . ?
N1 Pd1 Pd2 94.90(9) . . ?
O3 Pd1 Pd2 76.57(7) . . ?
O4 Pd2 O7 177.14(11) . . ?
O4 Pd2 O2 89.49(11) . . ?
O7 Pd2 O2 89.92(11) . . ?
O4 Pd2 O5 90.09(11) . . ?
O7 Pd2 O5 90.71(11) . . ?
O2 Pd2 O5 175.81(11) . . ?
O4 Pd2 Pd1 87.81(8) . . ?
O7 Pd2 Pd1 94.88(7) . . ?
O2 Pd2 Pd1 82.55(8) . . ?
O5 Pd2 Pd1 93.27(7) . . ?
O4 Pd2 Pd3 94.62(8) . . ?
O7 Pd2 Pd3 82.70(7) . . ?
O2 Pd2 Pd3 98.29(8) . . ?
O5 Pd2 Pd3 85.91(7) . . ?
Pd1 Pd2 Pd3 177.427(12) . . ?
C14 Pd3 O8 91.15(15) . . ?
C14 Pd3 N2 82.89(15) . . ?
O8 Pd3 N2 172.60(11) . . ?
C14 Pd3 O6 178.45(15) . . ?
O8 Pd3 O6 88.74(11) . . ?
N2 Pd3 O6 97.35(11) . . ?
C14 Pd3 Pd2 103.86(13) . . ?
O8 Pd3 Pd2 80.61(7) . . ?
N2 Pd3 Pd2 96.53(8) . . ?
O6 Pd3 Pd2 77.65(7) . . ?
C27 O1 Pd1 123.9(3) . . ?
C27 O2 Pd2 125.0(3) . . ?
C29 O3 Pd1 127.3(2) . . ?
C29 O4 Pd2 122.0(3) . . ?
C31 O5 Pd2 123.2(2) . . ?
C31 O6 Pd3 126.1(2) . . ?
C33 O7 Pd2 124.2(2) . . ?
C33 O8 Pd3 124.2(2) . . ?
C8 N1 C4 112.1(3) . . ?
C8 N1 Pd1 117.9(2) . . ?
C4 N1 Pd1 112.3(2) . . ?
C8 N1 H1 104.3 . . ?
C4 N1 H1 104.3 . . ?
Pd1 N1 H1 104.3 . . ?
C21 N2 C17 112.1(3) . . ?
C21 N2 Pd3 117.1(2) . . ?
C17 N2 Pd3 111.6(2) . . ?
C21 N2 H2 104.9 . . ?
C17 N2 H2 104.9 . . ?
Pd3 N2 H2 104.9 . . ?
C2 C1 Pd1 108.9(3) . . ?
C2 C1 H1A 109.9 . . ?
Pd1 C1 H1A 109.9 . . ?
C2 C1 H1B 109.9 . . ?
Pd1 C1 H1B 109.9 . . ?
H1A C1 H1B 108.3 . . ?
C1 C2 C4 108.0(3) . . ?
C1 C2 C3 111.3(4) . . ?
C4 C2 C3 114.6(4) . . ?
C1 C2 H2A 107.6 . . ?
C4 C2 H2A 107.6 . . ?
C3 C2 H2A 107.6 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 C2 106.1(3) . . ?
N1 C4 C5 111.0(3) . . ?
C2 C4 C5 117.8(3) . . ?
N1 C4 H4A 107.1 . . ?
C2 C4 H4A 107.1 . . ?
C5 C4 H4A 107.1 . . ?
C7 C5 C6 111.5(4) . . ?
C7 C5 C4 112.5(4) . . ?
C6 C5 C4 113.8(4) . . ?
C7 C5 H5A 106.1 . . ?
C6 C5 H5A 106.1 . . ?
C4 C5 H5A 106.1 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 C13 110.4(3) . . ?
N1 C8 C9 111.6(3) . . ?
C13 C8 C9 110.8(3) . . ?
N1 C8 H8A 108.0 . . ?
C13 C8 H8A 108.0 . . ?
C9 C8 H8A 108.0 . . ?
C8 C9 C10 110.1(3) . . ?
C8 C9 H9A 109.6 . . ?
C10 C9 H9A 109.6 . . ?
C8 C9 H9B 109.6 . . ?
C10 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
C11 C10 C9 110.6(4) . . ?
C11 C10 H10A 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
F2 C11 F1 104.5(3) . . ?
F2 C11 C10 109.8(4) . . ?
F1 C11 C10 109.1(4) . . ?
F2 C11 C12 108.4(4) . . ?
F1 C11 C12 109.2(4) . . ?
C10 C11 C12 115.3(4) . . ?
C11 C12 C13 110.8(4) . . ?
C11 C12 H12A 109.5 . . ?
C13 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C13 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
C8 C13 C12 110.1(3) . . ?
C8 C13 H13A 109.6 . . ?
C12 C13 H13A 109.6 . . ?
C8 C13 H13B 109.6 . . ?
C12 C13 H13B 109.6 . . ?
H13A C13 H13B 108.2 . . ?
C15 C14 Pd3 108.8(3) . . ?
C15 C14 H14A 109.9 . . ?
Pd3 C14 H14A 109.9 . . ?
C15 C14 H14B 109.9 . . ?
Pd3 C14 H14B 109.9 . . ?
H14A C14 H14B 108.3 . . ?
C14 C15 C17 107.3(3) . . ?
C14 C15 C16 110.5(4) . . ?
C17 C15 C16 114.4(4) . . ?
C14 C15 H15A 108.1 . . ?
C17 C15 H15A 108.1 . . ?
C16 C15 H15A 108.1 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N2 C17 C15 106.4(3) . . ?
N2 C17 C18 110.7(3) . . ?
C15 C17 C18 116.5(3) . . ?
N2 C17 H17A 107.6 . . ?
C15 C17 H17A 107.6 . . ?
C18 C17 H17A 107.6 . . ?
C19 C18 C20 111.8(4) . . ?
C19 C18 C17 113.7(4) . . ?
C20 C18 C17 112.4(4) . . ?
C19 C18 H18A 106.1 . . ?
C20 C18 H18A 106.1 . . ?
C17 C18 H18A 106.1 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N2 C21 C22 111.9(3) . . ?
N2 C21 C26 111.4(3) . . ?
C22 C21 C26 110.3(3) . . ?
N2 C21 H21A 107.7 . . ?
C22 C21 H21A 107.7 . . ?
C26 C21 H21A 107.7 . . ?
C21 C22 C23 109.8(3) . . ?
C21 C22 H22A 109.7 . . ?
C23 C22 H22A 109.7 . . ?
C21 C22 H22B 109.7 . . ?
C23 C22 H22B 109.7 . . ?
H22A C22 H22B 108.2 . . ?
C24 C23 C22 111.5(4) . . ?
C24 C23 H23A 109.3 . . ?
C22 C23 H23A 109.3 . . ?
C24 C23 H23B 109.3 . . ?
C22 C23 H23B 109.3 . . ?
H23A C23 H23B 108.0 . . ?
F4 C24 F3 104.5(3) . . ?
F4 C24 C23 109.2(4) . . ?
F3 C24 C23 108.8(4) . . ?
F4 C24 C25 109.7(4) . . ?
F3 C24 C25 109.0(4) . . ?
C23 C24 C25 115.2(4) . . ?
C24 C25 C26 111.2(4) . . ?
C24 C25 H25A 109.4 . . ?
C26 C25 H25A 109.4 . . ?
C24 C25 H25B 109.4 . . ?
C26 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
C21 C26 C25 109.4(3) . . ?
C21 C26 H26A 109.8 . . ?
C25 C26 H26A 109.8 . . ?
C21 C26 H26B 109.8 . . ?
C25 C26 H26B 109.8 . . ?
H26A C26 H26B 108.2 . . ?
O1 C27 O2 126.9(4) . . ?
O1 C27 C28 118.1(4) . . ?
O2 C27 C28 115.0(4) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O3 C29 O4 126.2(3) . . ?
O3 C29 C30 118.3(4) . . ?
O4 C29 C30 115.5(4) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O6 C31 O5 125.9(3) . . ?
O6 C31 C32 118.3(4) . . ?
O5 C31 C32 115.9(4) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O8 C33 O7 126.9(3) . . ?
O8 C33 C34 117.5(3) . . ?
O7 C33 C34 115.6(3) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Cl2 C100 Cl1 111.0(3) . . ?
Cl2 C100 H101 109.4 . . ?
Cl1 C100 H101 109.4 . . ?
Cl2 C100 H102 109.4 . . ?
Cl1 C100 H102 109.4 . . ?
H101 C100 H102 108.0 . . ?
Cl4 C101 Cl3 116.8(4) . . ?
Cl4 C101 H103 108.1 . . ?
Cl3 C101 H103 108.1 . . ?
Cl4 C101 H104 108.1 . . ?
Cl3 C101 H104 108.1 . . ?
H103 C101 H104 107.3 . . ?
C103 C103 Cl5 69.6(16) 2_767 2_767 ?
C103 C103 Cl5 64.8(14) 2_767 . ?
Cl5 C103 Cl5 134(2) 2_767 . ?
C103 C103 H105 129.7 2_767 . ?
Cl5 C103 H105 104.9 2_767 . ?
Cl5 C103 H105 103.8 . . ?
C103 C103 H106 123.9 2_767 . ?
Cl5 C103 H106 102.3 2_767 . ?
Cl5 C103 H106 102.6 . . ?
H105 C103 H106 106.4 . . ?
C103 Cl5 C103 46(2) 2_767 . ?

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
Pd1 C1 C2 C4 48.8(4) . . . . ?
Pd1 C1 C2 C3 175.3(3) . . . . ?
C8 N1 C4 C2 161.7(3) . . . . ?
Pd1 N1 C4 C2 26.3(4) . . . . ?
C8 N1 C4 C5 -69.2(4) . . . . ?
Pd1 N1 C4 C5 155.4(3) . . . . ?
C1 C2 C4 N1 -47.6(4) . . . . ?
C3 C2 C4 N1 -172.3(4) . . . . ?
C1 C2 C4 C5 -172.7(3) . . . . ?
C3 C2 C4 C5 62.7(5) . . . . ?
N1 C4 C5 C7 146.9(4) . . . . ?
C2 C4 C5 C7 -90.5(5) . . . . ?
N1 C4 C5 C6 -85.1(4) . . . . ?
C2 C4 C5 C6 37.5(5) . . . . ?
C4 N1 C8 C13 136.7(3) . . . . ?
Pd1 N1 C8 C13 -90.6(3) . . . . ?
C4 N1 C8 C9 -99.5(4) . . . . ?
Pd1 N1 C8 C9 33.2(4) . . . . ?
N1 C8 C9 C10 177.6(3) . . . . ?
C13 C8 C9 C10 -58.9(4) . . . . ?
C8 C9 C10 C11 54.6(5) . . . . ?
C9 C10 C11 F2 70.0(4) . . . . ?
C9 C10 C11 F1 -176.1(3) . . . . ?
C9 C10 C11 C12 -52.8(5) . . . . ?
F2 C11 C12 C13 -71.0(5) . . . . ?
F1 C11 C12 C13 175.7(4) . . . . ?
C10 C11 C12 C13 52.5(5) . . . . ?
N1 C8 C13 C12 -177.4(3) . . . . ?
C9 C8 C13 C12 58.4(4) . . . . ?
C11 C12 C13 C8 -53.7(5) . . . . ?
Pd3 C14 C15 C17 49.6(4) . . . . ?
Pd3 C14 C15 C16 175.0(3) . . . . ?
C21 N2 C17 C15 160.5(3) . . . . ?
Pd3 N2 C17 C15 26.9(4) . . . . ?
C21 N2 C17 C18 -72.0(4) . . . . ?
Pd3 N2 C17 C18 154.4(3) . . . . ?
C14 C15 C17 N2 -48.6(4) . . . . ?
C16 C15 C17 N2 -171.6(4) . . . . ?
C14 C15 C17 C18 -172.6(3) . . . . ?
C16 C15 C17 C18 64.4(5) . . . . ?
N2 C17 C18 C19 -80.6(4) . . . . ?
C15 C17 C18 C19 41.2(5) . . . . ?
N2 C17 C18 C20 151.1(4) . . . . ?
C15 C17 C18 C20 -87.1(5) . . . . ?
C17 N2 C21 C22 -93.9(4) . . . . ?
Pd3 N2 C21 C22 36.9(4) . . . . ?
C17 N2 C21 C26 142.1(3) . . . . ?
Pd3 N2 C21 C26 -87.1(3) . . . . ?
N2 C21 C22 C23 175.2(3) . . . . ?
C26 C21 C22 C23 -60.1(4) . . . . ?
C21 C22 C23 C24 54.4(5) . . . . ?
C22 C23 C24 F4 -175.0(3) . . . . ?
C22 C23 C24 F3 71.6(5) . . . . ?
C22 C23 C24 C25 -51.1(5) . . . . ?
F4 C24 C25 C26 174.7(4) . . . . ?
F3 C24 C25 C26 -71.5(5) . . . . ?
C23 C24 C25 C26 51.0(5) . . . . ?
N2 C21 C26 C25 -175.1(3) . . . . ?
C22 C21 C26 C25 60.0(4) . . . . ?
C24 C25 C26 C21 -54.2(5) . . . . ?
Pd1 O1 C27 O2 0.6(6) . . . . ?
Pd1 O1 C27 C28 -178.3(3) . . . . ?
Pd2 O2 C27 O1 -3.6(6) . . . . ?
Pd2 O2 C27 C28 175.3(3) . . . . ?
Pd1 O3 C29 O4 -5.1(6) . . . . ?
Pd1 O3 C29 C30 175.4(3) . . . . ?
Pd2 O4 C29 O3 3.1(5) . . . . ?
Pd2 O4 C29 C30 -177.4(3) . . . . ?
Pd3 O6 C31 O5 -8.2(5) . . . . ?
Pd3 O6 C31 C32 172.4(3) . . . . ?
Pd2 O5 C31 O6 -3.3(5) . . . . ?
Pd2 O5 C31 C32 176.1(3) . . . . ?
Pd3 O8 C33 O7 -8.5(6) . . . . ?
Pd3 O8 C33 C34 170.3(3) . . . . ?
Pd2 O7 C33 O8 -3.6(5) . . . . ?
Pd2 O7 C33 C34 177.6(3) . . . . ?
Cl5 C103 Cl5 C103 0.000(10) 2_767 . . 2_767 ?

