# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_sol_a
_database_code_depnum_ccdc_archive 'CCDC 2372761'
loop_
_audit_author_name
_audit_author_address
'Witold Bloch'
;Flinders University
Australia
;
_audit_update_record             
;
2024-10-18 deposited with the CCDC.	2024-10-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H14 N6'
_chemical_formula_sum            'C21 H14 N6'
_chemical_formula_weight         350.38

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   20.740(4)
_cell_length_b                   4.4250(9)
_cell_length_c                   18.376(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.79(3)
_cell_angle_gamma                90
_cell_volume                     1680.5(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2759
_cell_measurement_theta_min      0.67
_cell_measurement_theta_max      18.31

_exptl_crystal_description       rod
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_F_000             728
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    0.088
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'MX2 Beamline Australian Synchrotron'
_diffrn_measurement_device_type  'ADSC Quantum 315r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13396
_diffrn_reflns_av_unetI/netI     0.0687
_diffrn_reflns_av_R_equivalents  0.1128
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.971
_diffrn_reflns_theta_max         31.902
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.842
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.842
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.842
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             2449
_reflns_number_gt                1995
_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       'BluIce (McPhillips, 2002)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_structure_solution    'SHELXT-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (Huebschle, 2014)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_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)+(0.1126P)²] 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     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_extinction_coef       0.028(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2449
_refine_ls_number_parameters     124
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0608
_refine_ls_wR_factor_ref         0.1800
_refine_ls_wR_factor_gt          0.1726
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0.000
_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
N1 N 0.85355(6) 0.0636(3) 0.33660(6) 0.0366(3) Uani 1 1 d . . . . .
C2 C 0.88619(7) 0.0415(3) 0.40269(7) 0.0346(3) Uani 1 1 d . . . . .
H2 H 0.922629 -0.081626 0.408007 0.041 Uiso 1 1 calc R U . . .
C3 C 0.86749(7) 0.1961(3) 0.46360(7) 0.0344(3) Uani 1 1 d . . . . .
H3 H 0.891277 0.175363 0.508503 0.041 Uiso 1 1 calc R U . . .
C4 C 0.81346(6) 0.3805(3) 0.45707(6) 0.0300(3) Uani 1 1 d . . . . .
H4 H 0.800769 0.487967 0.496959 0.036 Uiso 1 1 calc R U . . .
C6 C 0.80093(7) 0.2389(3) 0.33002(6) 0.0314(3) Uani 1 1 d . . . . .
H6 H 0.778162 0.254428 0.284383 0.038 Uiso 1 1 calc R U . . .
C5 C 0.77822(6) 0.4010(2) 0.38842(6) 0.0279(3) Uani 1 1 d . . . . .
C9 C 0.61363(6) 0.8904(2) 0.35017(6) 0.0281(3) Uani 1 1 d . . . . .
C10 C 0.59927(6) 1.0940(2) 0.29393(6) 0.0284(3) Uani 1 1 d . . . . .
H10 H 0.626031 1.149254 0.257992 0.034 Uiso 1 1 calc R U . . .
N11 N 0.53897(5) 1.1967(2) 0.30137(5) 0.0281(3) Uani 1 1 d . . . . .
N12 N 0.51143(6) 1.0699(2) 0.35885(6) 0.0319(3) Uani 1 1 d . . . . .
C13 C 0.55691(7) 0.8857(3) 0.38843(7) 0.0314(3) Uani 1 1 d . . . . .
H13 H 0.552152 0.767377 0.429454 0.038 Uiso 1 1 calc R U . . .
C14 C 0.500000 1.3829(4) 0.250000 0.0294(4) Uani 1 2 d S T P . .
H14A H 0.527974 1.511644 0.223726 0.035 Uiso 0.5 1 calc R U P . .
H14B H 0.472025 1.511633 0.276275 0.035 Uiso 0.5 1 calc R U P . .
C8 C 0.67157(6) 0.7232(3) 0.36502(6) 0.0287(3) Uani 1 1 d . . . . .
C7 C 0.72099(7) 0.5800(3) 0.37696(6) 0.0299(3) 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
N1 C6 1.3361(17) . ?
N1 C2 1.3438(19) . ?
C2 C3 1.3942(18) . ?
C2 H2 0.9300 . ?
C3 C4 1.3832(18) . ?
C3 H3 0.9300 . ?
C4 C5 1.4071(18) . ?
C4 H4 0.9300 . ?
C6 C5 1.4044(16) . ?
C6 H6 0.9300 . ?
C5 C7 1.4278(18) . ?
C9 C10 1.3848(17) . ?
C9 C8 1.4180(18) . ?
C9 C13 1.4201(18) . ?
C10 N11 1.3483(17) . ?
C10 H10 0.9300 . ?
N11 N12 1.3628(14) . ?
N11 C14 1.4477(14) . ?
N12 C13 1.3280(17) . ?
C13 H13 0.9300 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C8 C7 1.2094(18) . ?

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
C6 N1 C2 118.05(11) . . ?
N1 C2 C3 122.46(13) . . ?
N1 C2 H2 118.8 . . ?
C3 C2 H2 118.8 . . ?
C4 C3 C2 119.84(12) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C5 118.18(11) . . ?
C3 C4 H4 120.9 . . ?
C5 C4 H4 120.9 . . ?
N1 C6 C5 123.43(12) . . ?
N1 C6 H6 118.3 . . ?
C5 C6 H6 118.3 . . ?
C6 C5 C4 118.02(12) . . ?
C6 C5 C7 119.89(11) . . ?
C4 C5 C7 122.08(11) . . ?
C10 C9 C8 127.52(11) . . ?
C10 C9 C13 104.09(11) . . ?
C8 C9 C13 128.38(10) . . ?
N11 C10 C9 106.68(11) . . ?
N11 C10 H10 126.7 . . ?
C9 C10 H10 126.7 . . ?
C10 N11 N12 113.09(10) . . ?
C10 N11 C14 126.71(9) . . ?
N12 N11 C14 119.50(9) . . ?
C13 N12 N11 103.92(10) . . ?
N12 C13 C9 112.20(10) . . ?
N12 C13 H13 123.9 . . ?
C9 C13 H13 123.9 . . ?
N11 C14 N11 110.62(13) . 2_655 ?
N11 C14 H14A 109.5 . . ?
N11 C14 H14A 109.5 2_655 . ?
N11 C14 H14B 109.5 . . ?
N11 C14 H14B 109.5 2_655 . ?
H14A C14 H14B 108.1 . . ?
C7 C8 C9 179.35(12) . . ?
C8 C7 C5 177.27(13) . . ?

_refine_diff_density_max         0.366
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.090


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2372762'
loop_
_audit_author_name
_audit_author_address
'Witold Bloch'
;Flinders University
Australia
;
_audit_update_record             
;
2024-10-18 deposited with the CCDC.	2024-10-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C84 H56 N24 Pd2, (C2 H3 N)19 (B F4)3'
_chemical_formula_sum            'C122 H113 B3 F12 N43 Pd2'
_chemical_formula_weight         2654.78

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
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           12
_space_group_name_H-M_alt        'I 2/m'
_space_group_name_Hall           '-I 2y'

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

_cell_length_a                   16.859(3)
_cell_length_b                   23.453(5)
_cell_length_c                   17.529(10)
_cell_angle_alpha                90
_cell_angle_beta                 90.35(3)
_cell_angle_gamma                90
_cell_volume                     6931(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3948
_cell_measurement_theta_min      0.72
_cell_measurement_theta_max      13.79

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_F_000             2722
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    0.337
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'MX1 Beamline Australian Synchrotron'
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            41441
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.450
_diffrn_reflns_theta_max         29.004
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.756
_diffrn_measured_fraction_theta_full 0.948
_diffrn_reflns_Laue_measured_fraction_max 0.756
_diffrn_reflns_Laue_measured_fraction_full 0.948
_diffrn_reflns_point_group_measured_fraction_max 0.756
_diffrn_reflns_point_group_measured_fraction_full 0.948
_reflns_number_total             7114
_reflns_number_gt                5969
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       'BluIce (McPhillips, 2002)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_structure_solution    'SHELXT-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (Huebschle, 2014)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_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)+(0.1043P)²+12.0061P] 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         7114
_refine_ls_number_parameters     515
_refine_ls_number_restraints     730
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0534
_refine_ls_wR_factor_ref         0.1629
_refine_ls_wR_factor_gt          0.1563
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_restrained_S_all      0.958
_refine_ls_shift/su_max          0.000
_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
Pd1 Pd 0.500000 0.32381(2) 0.000000 0.03834(13) Uani 1 2 d S T P . .
N1_1 N 0.45044(16) 0.32344(9) -0.10485(15) 0.0395(5) Uani 1 1 d . U . . .
C2_1 C 0.41652(19) 0.27539(13) -0.13169(18) 0.0443(7) Uani 1 1 d . U . . .
H2_1 H 0.412934 0.243822 -0.099778 0.053 Uiso 1 1 calc R U . . .
C3_1 C 0.3866(2) 0.27155(15) -0.20585(19) 0.0480(7) Uani 1 1 d . U . . .
C4_1 C 0.3936(2) 0.31904(15) -0.2531(2) 0.0523(8) Uani 1 1 d . U . . .
H4_1 H 0.374918 0.317720 -0.303103 0.063 Uiso 1 1 calc R U . . .
C5_1 C 0.4286(2) 0.36810(15) -0.22510(19) 0.0508(8) Uani 1 1 d . U . . .
H5_1 H 0.432895 0.400260 -0.255832 0.061 Uiso 1 1 calc R U . . .
C6_1 C 0.4570(2) 0.36895(14) -0.15105(19) 0.0457(7) Uani 1 1 d . U . . .
H6_1 H 0.481311 0.401838 -0.132671 0.055 Uiso 1 1 calc R U . . .
C7_1 C 0.3528(2) 0.21969(15) -0.2328(2) 0.0517(8) Uani 1 1 d . U . . .
C8_1 C 0.3256(2) 0.17686(14) -0.2597(2) 0.0531(9) Uani 1 1 d . U . . .
C9_1 C 0.2914(2) 0.12952(15) -0.2979(2) 0.0560(9) Uani 1 1 d . U . . .
C10_1 C 0.2578(2) 0.08113(15) -0.2684(2) 0.0543(8) Uani 1 1 d . U . . .
H10_1 H 0.255739 0.070866 -0.217245 0.065 Uiso 1 1 calc R U . . .
N11_1 N 0.2282(2) 0.05136(12) -0.32777(19) 0.0603(8) Uani 1 1 d . U . . .
N12_1 N 0.2388(3) 0.07815(15) -0.3951(2) 0.0805(12) Uani 1 1 d . U . . .
C13_1 C 0.2779(3) 0.12515(18) -0.3773(3) 0.0784(14) Uani 1 1 d . U . . .
H13_1 H 0.294403 0.152108 -0.412663 0.094 Uiso 1 1 calc R U . . .
C14_1 C 0.1816(4) 0.000000 -0.3249(4) 0.0664(15) Uani 1 2 d S TU P . .
H14A_1 H 0.150999 -0.000001 -0.278282 0.080 Uiso 1 2 calc R U P . .
H14B_1 H 0.144564 -0.000001 -0.367468 0.080 Uiso 1 2 calc R U P . .
N1_2 N 0.39140(16) 0.32212(10) 0.04701(15) 0.0399(6) Uani 1 1 d . U . . .
C2_2 C 0.3670(2) 0.27421(13) 0.08236(18) 0.0439(7) Uani 1 1 d . U . . .
H2_2 H 0.401865 0.243622 0.086347 0.053 Uiso 1 1 calc R U . . .
C3_2 C 0.2916(2) 0.26895(14) 0.11303(18) 0.0468(7) Uani 1 1 d . U . . .
C4_2 C 0.2397(2) 0.31482(15) 0.1059(2) 0.0509(8) Uani 1 1 d . U . . .
H4_2 H 0.188602 0.312671 0.125354 0.061 Uiso 1 1 calc R U . . .
C5_2 C 0.2655(2) 0.36375(15) 0.06944(19) 0.0504(8) Uani 1 1 d . U . . .
H5_2 H 0.231812 0.394923 0.064335 0.060 Uiso 1 1 calc R U . . .
C6_2 C 0.3412(2) 0.36601(14) 0.04082(18) 0.0443(7) Uani 1 1 d . U . . .
H6_2 H 0.357949 0.399064 0.016426 0.053 Uiso 1 1 calc R U . . .
C7_2 C 0.2678(2) 0.21723(15) 0.1495(2) 0.0529(8) Uani 1 1 d . U . . .
C8_2 C 0.2447(2) 0.17502(14) 0.1802(2) 0.0513(8) Uani 1 1 d . U . . .
C9_2 C 0.2106(2) 0.12837(14) 0.2202(2) 0.0529(8) Uani 1 1 d . U . . .
C10_2 C 0.2451(2) 0.08035(14) 0.2505(2) 0.0535(8) Uani 1 1 d . U . . .
H10_2 H 0.298062 0.069762 0.246776 0.064 Uiso 1 1 calc R U . . .
N11_2 N 0.1873(2) 0.05150(12) 0.28685(19) 0.0577(8) Uani 1 1 d . U . . .
N12_2 N 0.1165(2) 0.07836(14) 0.2840(2) 0.0684(9) Uani 1 1 d . U . . .
C13_2 C 0.1309(3) 0.12457(17) 0.2431(3) 0.0658(10) Uani 1 1 d . U . . .
H13_2 H 0.092584 0.151614 0.230896 0.079 Uiso 1 1 calc R U . . .
C14_2 C 0.1956(4) 0.000000 0.3320(3) 0.0620(14) Uani 1 2 d S TU P . .
H14A_2 H 0.155644 0.000000 0.371615 0.074 Uiso 1 2 calc R U P . .
H14B_2 H 0.247219 0.000001 0.356660 0.074 Uiso 1 2 calc R U P . .
B1_3^a B 0.0063(18) 0.000000 -0.4910(14) 0.048(4) Uani 0.296(8) 2 d DS TU P A 1
F2_3^a F 0.0897(11) 0.000000 -0.4899(13) 0.072(5) Uani 0.296(8) 2 d DS TU P A 1
F3_3^a F 0.000000 0.0560(7) -0.500000 0.068(5) Uani 0.296(8) 2 d DS TU P A 1
F4_3^a F -0.0108(15) 0.000000 -0.4128(11) 0.068(5) Uani 0.296(8) 2 d DS TU P A
1
F5_3^a F -0.0307(15) -0.0438(8) -0.5273(13) 0.065(5) Uani 0.148(4) 1 d D U P A
1
B1_3^b B 0.000000 0.000000 -0.500000 0.045(4) Uani 0.408(16) 4 d DS TU P A 2
F2_3^b F -0.026(2) 0.0517(9) -0.480(2) 0.045(5) Uani 0.102(4) 1 d D U P A 2
F3_3^b F -0.0448(19) -0.0385(10) -0.473(2) 0.062(7) Uani 0.102(4) 1 d D U P A 2
F4_3^b F 0.0844(14) 0.000000 -0.5112(19) 0.062(6) Uani 0.204(8) 2 d DS TU P A 2
F5_3^b F -0.010(2) 0.000000 -0.5847(13) 0.055(5) Uani 0.204(8) 2 d DS TU P A 2
B1_4 B 0.5095(8) 0.1411(4) 0.0160(8) 0.086(3) Uani 0.5 1 d D U P . .
F2_4^a F 0.5623(8) 0.1404(5) 0.0779(10) 0.112(5) Uani 0.296(8) 1 d D U P A 1
F3_4^a F 0.5652(8) 0.1317(7) -0.0613(10) 0.115(5) Uani 0.296(8) 1 d D U P A 1
F4_4^a F 0.489(2) 0.1938(7) -0.002(3) 0.071(6) Uani 0.296(8) 1 d D U P A 1
F5_4^a F 0.4684(14) 0.0954(7) 0.0140(15) 0.104(5) Uani 0.296(8) 1 d D U P A 1
F2_4^b F 0.485(2) 0.0932(10) -0.018(2) 0.107(8) Uani 0.204(8) 1 d D U P A 2
F3_4^b F 0.469(2) 0.1869(10) -0.015(2) 0.092(8) Uani 0.204(8) 1 d D U P A 2
F4_4^b F 0.5855(9) 0.1507(9) 0.0146(14) 0.103(6) Uani 0.204(8) 1 d D U P A 2
F5_4^b F 0.4821(16) 0.1495(8) 0.0929(10) 0.110(6) Uani 0.204(8) 1 d D U P A 2
N1_5^a N -0.0556(5) 0.2580(4) -0.1966(7) 0.156(5) Uani 0.733(10) 1 d D U P B 1
C2_5^a C -0.0475(4) 0.3033(4) -0.2232(7) 0.115(3) Uani 0.733(10) 1 d D U P B 1
C3_5^a C -0.0363(10) 0.3578(6) -0.2514(11) 0.139(6) Uani 0.733(10) 1 d D U P B
1
H3A_5^a H -0.036698 0.384627 -0.210073 0.208 Uiso 0.733(10) 1 calc R U P B 1
H3B_5^a H -0.078283 0.366865 -0.286698 0.208 Uiso 0.733(10) 1 calc R U P B 1
H3C_5^a H 0.013697 0.359718 -0.277145 0.208 Uiso 0.733(10) 1 calc R U P B 1
N1_5^b N -0.0513(18) 0.3516(19) -0.1851(18) 0.162(12) Uani 0.267(10) 1 d D U P
B 2
C2_5^b C -0.043(4) 0.373(2) -0.242(2) 0.141(11) Uani 0.267(10) 1 d D U P B 2
C3_5^b C -0.0164(19) 0.3805(13) -0.3186(15) 0.126(9) Uani 0.267(10) 1 d D U P B
2
H3D_5^b H 0.037825 0.392930 -0.318204 0.189 Uiso 0.267(10) 1 calc R U P B 2
H3E_5^b H -0.048767 0.408576 -0.343699 0.189 Uiso 0.267(10) 1 calc R U P B 2
H3F_5^b H -0.020509 0.344909 -0.345430 0.189 Uiso 0.267(10) 1 calc R U P B 2
N1_6^a N 0.2079(19) 0.2379(8) -0.0615(15) 0.103(6) Uani 0.58(7) 1 d D U P C 1
C2_6^a C 0.2314(18) 0.1933(10) -0.054(2) 0.085(5) Uani 0.58(7) 1 d D U P C 1
C3_6^a C 0.270(2) 0.1407(9) -0.0392(12) 0.101(6) Uani 0.58(7) 1 d D U P C 1
H3A_6^a H 0.316756 0.138020 -0.069715 0.151 Uiso 0.58(7) 1 calc R U P C 1
H3B_6^a H 0.234598 0.109875 -0.051845 0.151 Uiso 0.58(7) 1 calc R U P C 1
H3C_6^a H 0.284079 0.138431 0.013821 0.151 Uiso 0.58(7) 1 calc R U P C 1
N1_6^b N 0.174(4) 0.2313(14) -0.053(3) 0.132(10) Uani 0.42(7) 1 d D U P C 2
C2_6^b C 0.211(4) 0.1897(16) -0.042(3) 0.104(10) Uani 0.42(7) 1 d D U P C 2
C3_6^b C 0.232(4) 0.1302(13) -0.032(2) 0.139(10) Uani 0.42(7) 1 d D U P C 2
H3D_6^b H 0.241196 0.122606 0.020921 0.208 Uiso 0.42(7) 1 calc R U P C 2
H3E_6^b H 0.278922 0.121767 -0.060592 0.208 Uiso 0.42(7) 1 calc R U P C 2
H3F_6^b H 0.188992 0.106804 -0.050312 0.208 Uiso 0.42(7) 1 calc R U P C 2


_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 N1_2 2.013(3) . ?
Pd1 N1_2_$1 2.013(3) 2_655 ?
Pd1 N1_1_$1 2.014(3) 2_655 ?
Pd1 N1_1 2.014(3) . ?
N1_1 C6_1 1.345(4) . ?
N1_1 C2_1 1.347(4) . ?
C2_1 C3_1 1.394(5) . ?
C2_1 H2_1 0.9300 . ?
C3_1 C4_1 1.394(5) . ?
C3_1 C7_1 1.423(5) . ?
C4_1 C5_1 1.381(5) . ?
C4_1 H4_1 0.9300 . ?
C5_1 C6_1 1.381(5) . ?
C5_1 H5_1 0.9300 . ?
C6_1 H6_1 0.9300 . ?
C7_1 C8_1 1.200(5) . ?
C8_1 C9_1 1.417(5) . ?
C9_1 C10_1 1.371(5) . ?
C9_1 C13_1 1.411(5) . ?
C10_1 N11_1 1.346(4) . ?
C10_1 H10_1 0.9300 . ?
N11_1 N12_1 1.350(5) . ?
N11_1 C14_1 1.439(5) . ?
N12_1 C13_1 1.320(5) . ?
C13_1 H13_1 0.9300 . ?
C14_1 H14A_1 0.9700 . ?
C14_1 H14B_1 0.9700 . ?
N1_2 C6_2 1.337(4) . ?
N1_2 C2_2 1.349(4) . ?
C2_2 C3_2 1.389(5) . ?
C2_2 H2_2 0.9300 . ?
C3_2 C4_2 1.391(5) . ?
C3_2 C7_2 1.429(5) . ?
C4_2 C5_2 1.385(5) . ?
C4_2 H4_2 0.9300 . ?
C5_2 C6_2 1.375(5) . ?
C5_2 H5_2 0.9300 . ?
C6_2 H6_2 0.9300 . ?
C7_2 C8_2 1.194(5) . ?
C8_2 C9_2 1.422(5) . ?
C9_2 C10_2 1.373(5) . ?
C9_2 C13_2 1.407(5) . ?
C10_2 N11_2 1.349(5) . ?
C10_2 H10_2 0.9300 . ?
N11_2 N12_2 1.350(5) . ?
N11_2 C14_2 1.450(4) . ?
N12_2 C13_2 1.323(5) . ?
C13_2 H13_2 0.9300 . ?
C14_2 H14A_2 0.9700 . ?
C14_2 H14B_2 0.9700 . ?
B1_3^a B1_3^a_$3 0.38(5) 5_554 ?
B1_3^a F5_3^a_$3 1.15(2) 5_554 ?
B1_3^a F5_3^a_$4 1.15(2) 2_554 ?
B1_3^a F3_3^a 1.327(15) . ?
B1_3^a F3_3^a_$3 1.327(15) 5_554 ?
B1_3^a F5_3^a_$2 1.36(2) 6 ?
B1_3^a F5_3^a 1.36(2) . ?
B1_3^a F4_3^a 1.40(3) . ?
B1_3^a F2_3^a 1.41(3) . ?
B1_3^a F2_3^a_$3 1.65(4) 5_554 ?
B1_3^a F4_3^a_$3 1.69(4) 5_554 ?
F2_3^a F5_3^a_$4 1.46(3) 2_554 ?
F2_3^a F5_3^a_$3 1.46(3) 5_554 ?
F3_3^a F5_3^a_$2 0.76(2) 6 ?
F3_3^a F5_3^a_$3 0.76(2) 5_554 ?
F4_3^a F5_3^a_$4 1.63(3) 2_554 ?
F4_3^a F5_3^a_$3 1.63(3) 5_554 ?
F5_3^a F5_3^a_$4 1.41(4) 2_554 ?
B1_3^b F3_3^b_$3 1.27(2) 5_554 ?
B1_3^b F3_3^b_$2 1.27(2) 6 ?
B1_3^b F3_3^b_$4 1.27(2) 2_554 ?
B1_3^b F3_3^b 1.27(2) . ?
B1_3^b F2_3^b 1.34(2) . ?
B1_3^b F2_3^b_$2 1.34(2) 6 ?
B1_3^b F2_3^b_$4 1.34(2) 2_554 ?
B1_3^b F2_3^b_$3 1.34(2) 5_554 ?
B1_3^b F4_3^b 1.44(2) . ?
B1_3^b F4_3^b_$3 1.44(2) 5_554 ?
B1_3^b F5_3^b 1.49(2) . ?
B1_3^b F5_3^b_$3 1.49(2) 5_554 ?
F2_3^b F3_3^b_$2 0.46(3) 6 ?
F2_3^b F2_3^b_$4 1.12(6) 2_554 ?
F2_3^b F3_3^b_$3 1.48(4) 5_554 ?
F2_3^b F4_3^b_$3 1.57(3) 5_554 ?
F2_3^b F5_3^b_$3 1.76(4) 5_554 ?
F3_3^b F4_3^b_$3 1.16(4) 5_554 ?
F3_3^b F5_3^b_$3 1.63(4) 5_554 ?
B1_4 B1_4_$1 0.65(2) 2_655 ?
B1_4 F2_4^b_$1 1.13(2) 2_655 ?
B1_4 F3_4^b_$1 1.13(3) 2_655 ?
B1_4 F5_4^a_$1 1.252(19) 2_655 ?
B1_4 F4_4^a_$1 1.26(2) 2_655 ?
B1_4 F5_4^a 1.278(18) . ?
B1_4 F4_4^b 1.301(18) . ?
B1_4 F4_4^a 1.32(2) . ?
B1_4 F2_4^b 1.34(2) . ?
B1_4 F3_4^b 1.38(2) . ?
B1_4 F2_4^a 1.399(15) . ?
B1_4 F5_4^b 1.44(2) . ?
F3_4^a F5_4^a_$1 1.32(3) 2_655 ?
F4_4^a F4_4^a_$1 0.38(6) 2_655 ?
F5_4^a F5_4^a_$1 1.17(5) 2_655 ?
F2_4^b F2_4^b_$1 0.81(7) 2_655 ?
F3_4^b F3_4^b_$1 1.16(5) 2_655 ?
F3_4^b F4_4^b_$1 1.26(4) 2_655 ?
F5_4^b C3_5^b_$6 1.70(3) 8 ?
N1_5^a C2_5^a 1.167(12) . ?
C2_5^a C3_5^a 1.385(16) . ?
C3_5^a H3A_5^a 0.9600 . ?
C3_5^a H3B_5^a 0.9600 . ?
C3_5^a H3C_5^a 0.9600 . ?
N1_5^b C2_5^b 1.12(3) . ?
C2_5^b C3_5^b 1.43(3) . ?
C3_5^b H3D_5^b 0.9600 . ?
C3_5^b H3E_5^b 0.9600 . ?
C3_5^b H3F_5^b 0.9600 . ?
N1_6^a C2_6^a 1.126(16) . ?
C2_6^a C3_6^a 1.417(17) . ?
C3_6^a H3A_6^a 0.9600 . ?
C3_6^a H3B_6^a 0.9600 . ?
C3_6^a H3C_6^a 0.9600 . ?
N1_6^b C2_6^b 1.18(2) . ?
C2_6^b C3_6^b 1.45(2) . ?
C3_6^b H3D_6^b 0.9600 . ?
C3_6^b H3E_6^b 0.9600 . ?
C3_6^b H3F_6^b 0.9600 . ?

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_2 Pd1 N1_2_$1 177.74(13) . 2_655 ?
N1_2 Pd1 N1_1_$1 89.98(11) . 2_655 ?
N1_2 Pd1 N1_1_$1 90.01(11) 2_655 2_655 ?
N1_2 Pd1 N1_1 90.01(11) . . ?
N1_2 Pd1 N1_1 89.98(11) 2_655 . ?
N1_1 Pd1 N1_1 179.51(13) 2_655 . ?
C6_1 N1_1 C2_1 119.3(3) . . ?
C6_1 N1_1 Pd1 120.7(2) . . ?
C2_1 N1_1 Pd1 119.7(2) . . ?
N1_1 C2_1 C3_1 122.0(3) . . ?
N1_1 C2_1 H2_1 119.0 . . ?
C3_1 C2_1 H2_1 119.0 . . ?
C4_1 C3_1 C2_1 118.1(3) . . ?
C4_1 C3_1 C7_1 121.4(3) . . ?
C2_1 C3_1 C7_1 120.5(3) . . ?
C5_1 C4_1 C3_1 119.5(3) . . ?
C5_1 C4_1 H4_1 120.3 . . ?
C3_1 C4_1 H4_1 120.3 . . ?
C6_1 C5_1 C4_1 119.4(3) . . ?
C6_1 C5_1 H5_1 120.3 . . ?
C4_1 C5_1 H5_1 120.3 . . ?
N1_1 C6_1 C5_1 121.7(3) . . ?
N1_1 C6_1 H6_1 119.2 . . ?
C5_1 C6_1 H6_1 119.2 . . ?
C8_1 C7_1 C3_1 176.2(4) . . ?
C7_1 C8_1 C9_1 174.3(4) . . ?
C10_1 C9_1 C13_1 104.3(3) . . ?
C10_1 C9_1 C8_1 129.6(4) . . ?
C13_1 C9_1 C8_1 125.8(4) . . ?
N11_1 C10_1 C9_1 106.9(3) . . ?
N11_1 C10_1 H10_1 126.6 . . ?
C9_1 C10_1 H10_1 126.6 . . ?
C10_1 N11_1 N12_1 112.6(3) . . ?
C10_1 N11_1 C14_1 127.4(4) . . ?
N12_1 N11_1 C14_1 119.7(4) . . ?
C13_1 N12_1 N11_1 104.5(3) . . ?
N12_1 C13_1 C9_1 111.8(4) . . ?
N12_1 C13_1 H13_1 124.1 . . ?
C9_1 C13_1 H13_1 124.1 . . ?
N11_1 C14_1 N11_1 113.6(5) 6 . ?
N11_1 C14_1 H14A_1 108.8 6 . ?
N11_1 C14_1 H14A_1 108.8 . . ?
N11_1 C14_1 H14B_1 108.8 6 . ?
N11_1 C14_1 H14B_1 108.8 . . ?
H14A_1 C14_1 H14B_1 107.7 . . ?
C6_2 N1_2 C2_2 118.9(3) . . ?
C6_2 N1_2 Pd1 121.9(2) . . ?
C2_2 N1_2 Pd1 119.0(2) . . ?
N1_2 C2_2 C3_2 122.3(3) . . ?
N1_2 C2_2 H2_2 118.8 . . ?
C3_2 C2_2 H2_2 118.8 . . ?
C2_2 C3_2 C4_2 118.2(3) . . ?
C2_2 C3_2 C7_2 120.5(3) . . ?
C4_2 C3_2 C7_2 121.2(3) . . ?
C5_2 C4_2 C3_2 118.9(3) . . ?
C5_2 C4_2 H4_2 120.6 . . ?
C3_2 C4_2 H4_2 120.6 . . ?
C6_2 C5_2 C4_2 119.7(3) . . ?
C6_2 C5_2 H5_2 120.2 . . ?
C4_2 C5_2 H5_2 120.2 . . ?
N1_2 C6_2 C5_2 121.9(3) . . ?
N1_2 C6_2 H6_2 119.0 . . ?
C5_2 C6_2 H6_2 119.0 . . ?
C8_2 C7_2 C3_2 177.1(4) . . ?
C7_2 C8_2 C9_2 173.9(4) . . ?
C10_2 C9_2 C13_2 103.8(3) . . ?
C10_2 C9_2 C8_2 130.6(3) . . ?
C13_2 C9_2 C8_2 125.4(3) . . ?
N11_2 C10_2 C9_2 106.8(3) . . ?
N11_2 C10_2 H10_2 126.6 . . ?
C9_2 C10_2 H10_2 126.6 . . ?
C10_2 N11_2 N12_2 112.9(3) . . ?
C10_2 N11_2 C14_2 127.5(4) . . ?
N12_2 N11_2 C14_2 119.4(4) . . ?
C13_2 N12_2 N11_2 103.7(3) . . ?
N12_2 C13_2 C9_2 112.7(4) . . ?
N12_2 C13_2 H13_2 123.7 . . ?
C9_2 C13_2 H13_2 123.7 . . ?
N11_2 C14_2 N11_2_$2 112.8(5) . 6 ?
N11_2 C14_2 H14A_2 109.0 . . ?
N11_2 C14_2 H14A_2 109.0 6 . ?
N11_2 C14_2 H14B_2 109.0 . . ?
N11_2 C14_2 H14B_2 109.0 6 . ?
H14A_2 C14_2 H14B_2 107.8 . . ?
B1_3^a B1_3^a F5_3^a_$3 115(2) 5_554 5_554 ?
B1_3^a B1_3^a F5_3^a_$4 115(2) 5_554 2_554 ?
F5_3^a B1_3^a F5_3^a_$4 126(3) 5_554 2_554 ?
B1_3^a B1_3^a F3_3^a 81.8(10) 5_554 . ?
F5_3^a B1_3^a F3_3^a 34.7(11) 5_554 . ?
F5_3^a B1_3^a F3_3^a 161(3) 2_554 . ?
B1_3^a B1_3^a F3_3^a_$3 81.8(10) 5_554 5_554 ?
F5_3^a B1_3^a F3_3^a_$3 161(3) 5_554 5_554 ?
F5_3^a B1_3^a F3_3^a_$3 34.7(11) 2_554 5_554 ?
F3_3^a B1_3^a F3_3^a_$3 164(2) . 5_554 ?
B1_3^a B1_3^a F5_3^a_$2 50.0(19) 5_554 6 ?
F5_3^a B1_3^a F5_3^a_$2 67(2) 5_554 6 ?
F5_3^a B1_3^a F5_3^a_$2 165.4(19) 2_554 6 ?
F3_3^a B1_3^a F5_3^a_$2 32.8(10) . 6 ?
F3_3^a B1_3^a F5_3^a_$2 131(2) 5_554 6 ?
B1_3^a B1_3^a F5_3^a 50.0(19) 5_554 . ?
F5_3^a B1_3^a F5_3^a 165.4(19) 5_554 . ?
F5_3^a B1_3^a F5_3^a 67(2) 2_554 . ?
F3_3^a B1_3^a F5_3^a 131(2) . . ?
F3_3^a B1_3^a F5_3^a 32.8(10) 5_554 . ?
F5_3^a B1_3^a F5_3^a 98(2) 6 . ?
B1_3^a B1_3^a F4_3^a 134(10) 5_554 . ?
F5_3^a B1_3^a F4_3^a 78.7(19) 5_554 . ?
F5_3^a B1_3^a F4_3^a 78.7(19) 2_554 . ?
F3_3^a B1_3^a F4_3^a 95.8(12) . . ?
F3_3^a B1_3^a F4_3^a 95.8(12) 5_554 . ?
F5_3^a B1_3^a F4_3^a 111(2) 6 . ?
F5_3^a B1_3^a F4_3^a 111(2) . . ?
B1_3^a B1_3^a F2_3^a 124(10) 5_554 . ?
F5_3^a B1_3^a F2_3^a 68.9(19) 5_554 . ?
F5_3^a B1_3^a F2_3^a 68.9(19) 2_554 . ?
F3_3^a B1_3^a F2_3^a 94.6(13) . . ?
F3_3^a B1_3^a F2_3^a 94.6(13) 5_554 . ?
F5_3^a B1_3^a F2_3^a 117.5(19) 6 . ?
F5_3^a B1_3^a F2_3^a 117.5(19) . . ?
F4_3^a B1_3^a F2_3^a 101(2) . . ?
B1_3^a B1_3^a F2_3^a_$3 45(8) 5_554 5_554 ?
F5_3^a B1_3^a F2_3^a_$3 113.9(19) 5_554 5_554 ?
F5_3^a B1_3^a F2_3^a_$3 113.9(19) 2_554 5_554 ?
F3_3^a B1_3^a F2_3^a_$3 84.2(12) . 5_554 ?
F3_3^a B1_3^a F2_3^a_$3 84.2(12) 5_554 5_554 ?
F5_3^a B1_3^a F2_3^a_$3 57.2(15) 6 5_554 ?
F5_3^a B1_3^a F2_3^a_$3 57.2(15) . 5_554 ?
F4_3^a B1_3^a F2_3^a_$3 90(2) . 5_554 ?
F2_3^a B1_3^a F2_3^a_$3 169.0(19) . 5_554 ?
B1_3^a B1_3^a F4_3^a_$3 36(9) 5_554 5_554 ?
F5_3^a B1_3^a F4_3^a_$3 105.0(19) 5_554 5_554 ?
F5_3^a B1_3^a F4_3^a_$3 105.0(19) 2_554 5_554 ?
F3_3^a B1_3^a F4_3^a_$3 83.4(11) . 5_554 ?
F3_3^a B1_3^a F4_3^a_$3 83.4(11) 5_554 5_554 ?
F5_3^a B1_3^a F4_3^a_$3 63.6(15) 6 5_554 ?
F5_3^a B1_3^a F4_3^a_$3 63.6(15) . 5_554 ?
F4_3^a B1_3^a F4_3^a_$3 171(2) . 5_554 ?
F2_3^a B1_3^a F4_3^a_$3 87.8(18) . 5_554 ?
F2_3^a B1_3^a F4_3^a_$3 81.2(15) 5_554 5_554 ?
B1_3^a F2_3^a F5_3^a_$4 47.3(9) . 2_554 ?
B1_3^a F2_3^a F5_3^a_$3 47.3(9) . 5_554 ?
F5_3^a F2_3^a F5_3^a_$3 89(2) 2_554 5_554 ?
B1_3^a F2_3^a B1_3^a_$3 11.0(19) . 5_554 ?
F5_3^a F2_3^a B1_3^a_$3 51.3(10) 2_554 5_554 ?
F5_3^a F2_3^a B1_3^a_$3 51.3(10) 5_554 5_554 ?
F5_3^a F3_3^a F5_3^a_$3 136(4) 6 5_554 ?
F5_3^a F3_3^a B1_3^a_$3 60(2) 6 5_554 ?
F5_3^a F3_3^a B1_3^a_$3 76(2) 5_554 5_554 ?
F5_3^a F3_3^a B1_3^a 76(2) 6 . ?
F5_3^a F3_3^a B1_3^a 60(2) 5_554 . ?
B1_3^a F3_3^a B1_3^a 16(2) 5_554 . ?
B1_3^a F4_3^a F5_3^a_$4 43.9(10) . 2_554 ?
B1_3^a F4_3^a F5_3^a_$3 43.9(10) . 5_554 ?
F5_3^a F4_3^a F5_3^a_$3 78(2) 2_554 5_554 ?
B1_3^a F4_3^a B1_3^a_$3 9(2) . 5_554 ?
F5_3^a F4_3^a B1_3^a_$3 48.3(10) 2_554 5_554 ?
F5_3^a F4_3^a B1_3^a_$3 48.3(10) 5_554 5_554 ?
F3_3^a F5_3^a B1_3^a_$3 85(2) 5_554 5_554 ?
F3_3^a F5_3^a B1_3^a 71.3(19) 5_554 . ?
B1_3^a F5_3^a B1_3^a 14.6(19) 5_554 . ?
F3_3^a F5_3^a F5_3^a_$4 22.1(19) 5_554 2_554 ?
B1_3^a F5_3^a F5_3^a_$4 63.3(15) 5_554 2_554 ?
B1_3^a F5_3^a F5_3^a_$4 49.2(12) . 2_554 ?
F3_3^a F5_3^a F2_3^a_$3 127(3) 5_554 5_554 ?
B1_3^a F5_3^a F2_3^a_$3 63.8(16) 5_554 5_554 ?
B1_3^a F5_3^a F2_3^a_$3 71.5(18) . 5_554 ?
F5_3^a F5_3^a F2_3^a_$3 111(2) 2_554 5_554 ?
F3_3^a F5_3^a F4_3^a_$3 110(3) 5_554 5_554 ?
B1_3^a F5_3^a F4_3^a_$3 57.4(15) 5_554 5_554 ?
B1_3^a F5_3^a F4_3^a_$3 68.1(17) . 5_554 ?
F5_3^a F5_3^a F4_3^a_$3 97(2) 2_554 5_554 ?
F2_3^a F5_3^a F4_3^a_$3 89.1(14) 5_554 5_554 ?
F3_3^b B1_3^b F3_3^b 180(3) 5_554 . ?
F3_3^b B1_3^b F3_3^b 91(3) 6 . ?
F3_3^b B1_3^b F3_3^b 89(3) 2_554 . ?
F3_3^b B1_3^b F2_3^b 69(2) 5_554 . ?
F3_3^b B1_3^b F2_3^b 20.3(15) 6 . ?
F3_3^b B1_3^b F2_3^b 159.7(15) 2_554 . ?
F3_3^b B1_3^b F2_3^b 111(2) . . ?
F3_3^b B1_3^b F4_3^b 50.0(16) 5_554 . ?
F3_3^b B1_3^b F4_3^b 130.0(16) 6 . ?
F3_3^b B1_3^b F4_3^b 50.0(16) 2_554 . ?
F3_3^b B1_3^b F4_3^b 130.0(16) . . ?
F2_3^b B1_3^b F4_3^b 111.0(14) . . ?
F2_3^b B1_3^b F4_3^b 111.0(14) 6 . ?
F2_3^b B1_3^b F4_3^b 69.0(14) 2_554 . ?
F2_3^b B1_3^b F4_3^b 69.0(14) 5_554 . ?
F3_3^b B1_3^b F5_3^b 72.0(19) 5_554 . ?
F3_3^b B1_3^b F5_3^b 108.0(19) 6 . ?
F3_3^b B1_3^b F5_3^b 72.0(19) 2_554 . ?
F3_3^b B1_3^b F5_3^b 108.0(19) . . ?
F2_3^b B1_3^b F5_3^b 103.3(18) . . ?
F2_3^b B1_3^b F5_3^b 103.3(18) 6 . ?
F2_3^b B1_3^b F5_3^b 76.7(18) 2_554 . ?
F2_3^b B1_3^b F5_3^b 76.7(18) 5_554 . ?
F4_3^b B1_3^b F5_3^b 88.1(16) . . ?
F4_3^b B1_3^b F5_3^b 91.9(16) 5_554 . ?
F3_3^b F2_3^b B1_3^b 72(4) 6 . ?
F2_3^b F2_3^b B1_3^b 65.1(12) 2_554 . ?
F2_3^b F3_3^b B1_3^b 88(5) 6 . ?
F4_3^b F3_3^b B1_3^b 72.6(16) 5_554 . ?
F3_3^b F4_3^b B1_3^b 57.4(16) 2_554 . ?
F3_3^b F4_3^b B1_3^b 57.4(16) 5_554 . ?
B1_4 B1_4 F2_4^b_$1 94.0(19) 2_655 2_655 ?
B1_4 B1_4 F3_4^b_$1 98.5(19) 2_655 2_655 ?
B1_4 B1_4 F5_4^a_$1 77.4(19) 2_655 2_655 ?
B1_4 B1_4 F4_4^a_$1 81(2) 2_655 2_655 ?
F5_4^a B1_4 F4_4^a_$1 139(3) 2_655 2_655 ?
B1_4 B1_4 F5_4^a 73.0(17) 2_655 . ?
F5_4^a B1_4 F5_4^a 55(2) 2_655 . ?
F4_4^a B1_4 F5_4^a 146(2) 2_655 . ?
B1_4 B1_4 F4_4^b 118(4) 2_655 . ?
F2_4^b B1_4 F4_4^b 96(3) 2_655 . ?
F3_4^b B1_4 F4_4^b 62(2) 2_655 . ?
B1_4 B1_4 F4_4^a 70(2) 2_655 . ?
F5_4^a B1_4 F4_4^a 141(3) 2_655 . ?
F4_4^a B1_4 F4_4^a 16(3) 2_655 . ?
F5_4^a B1_4 F4_4^a 129.6(19) . . ?
B1_4 B1_4 F2_4^b 57.2(17) 2_655 . ?
F2_4^b B1_4 F2_4^b 37(3) 2_655 . ?
F3_4^b B1_4 F2_4^b 153(3) 2_655 . ?
F4_4^b B1_4 F2_4^b 116(2) . . ?
B1_4 B1_4 F3_4^b 54.0(15) 2_655 . ?
F2_4^b B1_4 F3_4^b 146(2) 2_655 . ?
F3_4^b B1_4 F3_4^b 54(3) 2_655 . ?
F4_4^b B1_4 F3_4^b 110(2) . . ?
F2_4^b B1_4 F3_4^b 109(2) . . ?
B1_4 B1_4 F2_4^a 170(4) 2_655 . ?
F5_4^a B1_4 F2_4^a 97.3(14) 2_655 . ?
F4_4^a B1_4 F2_4^a 98(2) 2_655 . ?
F5_4^a B1_4 F2_4^a 110.7(15) . . ?
F4_4^a B1_4 F2_4^a 111.3(19) . . ?
B1_4 B1_4 F5_4^b 131(3) 2_655 . ?
F2_4^b B1_4 F5_4^b 97(2) 2_655 . ?
F3_4^b B1_4 F5_4^b 89(3) 2_655 . ?
F4_4^b B1_4 F5_4^b 108.4(15) . . ?
F2_4^b B1_4 F5_4^b 116(2) . . ?
F3_4^b B1_4 F5_4^b 96(2) . . ?
F5_4^a F3_4^a B1_4_$1 53.2(9) 2_655 2_655 ?
F5_4^a F3_4^a B1_4 47.8(9) 2_655 . ?
B1_4 F3_4^a B1_4 22.7(8) 2_655 . ?
F4_4^a F4_4^a B1_4_$1 91(4) 2_655 2_655 ?
F4_4^a F4_4^a B1_4 72(3) 2_655 . ?
B1_4 F4_4^a B1_4 28.8(10) 2_655 . ?
F5_4^a F5_4^a B1_4_$1 63.4(15) 2_655 2_655 ?
F5_4^a F5_4^a B1_4 61.2(14) 2_655 . ?
B1_4 F5_4^a B1_4 29.5(10) 2_655 . ?
F5_4^a F5_4^a F3_4^a_$1 131.0(18) 2_655 2_655 ?
B1_4 F5_4^a F3_4^a_$1 80.8(13) 2_655 2_655 ?
B1_4 F5_4^a F3_4^a_$1 71.1(14) . 2_655 ?
F2_4^b F2_4^b B1_4 57.2(17) 2_655 . ?
B1_4 F2_4^b B1_4 28.7(11) 2_655 . ?
B1_4 F3_4^b F3_4^b_$1 74.1(17) 2_655 2_655 ?
B1_4 F3_4^b F4_4^b_$1 65.8(17) 2_655 2_655 ?
B1_4 F3_4^b B1_4 27.5(11) 2_655 . ?
F3_4^b F3_4^b B1_4 51.9(13) 2_655 . ?
F4_4^b F3_4^b B1_4 80.2(18) 2_655 . ?
F3_4^b F4_4^b B1_4 52.5(15) 2_655 . ?
B1_4 F4_4^b B1_4_$1 19.6(12) . 2_655 ?
B1_4 F5_4^b C3_5^b_$6 142.4(18) . 8 ?
B1_4 F5_4^b B1_4_$1 14.7(9) . 2_655 ?
N1_5^a C2_5^a C3_5^a 177.3(15) . . ?
C2_5^a C3_5^a H3A_5^a 109.5 . . ?
C2_5^a C3_5^a H3B_5^a 109.5 . . ?
H3A_5^a C3_5^a H3B_5^a 109.5 . . ?
C2_5^a C3_5^a H3C_5^a 109.5 . . ?
H3A_5^a C3_5^a H3C_5^a 109.5 . . ?
H3B_5^a C3_5^a H3C_5^a 109.5 . . ?
N1_5^b C2_5^b C3_5^b 158(5) . . ?
C2_5^b C3_5^b H3D_5^b 109.5 . . ?
F5_4^b C3_5^b H3D_5^b 98.1 8_454 . ?
C2_5^b C3_5^b H3E_5^b 109.5 . . ?
F5_4^b C3_5^b H3E_5^b 82.0 8_454 . ?
H3D_5^b C3_5^b H3E_5^b 109.5 . . ?
C2_5^b C3_5^b H3F_5^b 109.5 . . ?
F5_4^b C3_5^b H3F_5^b 36.3 8_454 . ?
H3D_5^b C3_5^b H3F_5^b 109.5 . . ?
H3E_5^b C3_5^b H3F_5^b 109.5 . . ?
N1_6^a C2_6^a C3_6^a 172(4) . . ?
C2_6^a C3_6^a H3A_6^a 109.5 . . ?
C2_6^a C3_6^a H3B_6^a 109.5 . . ?
H3A_6^a C3_6^a H3B_6^a 109.5 . . ?
C2_6^a C3_6^a H3C_6^a 109.5 . . ?
H3A_6^a C3_6^a H3C_6^a 109.5 . . ?
H3B_6^a C3_6^a H3C_6^a 109.5 . . ?
N1_6^b C2_6^b C3_6^b 161(5) . . ?
C2_6^b C3_6^b H3D_6^b 109.5 . . ?
C2_6^b C3_6^b H3E_6^b 109.5 . . ?
H3D_6^b C3_6^b H3E_6^b 109.5 . . ?
C2_6^b C3_6^b H3F_6^b 109.5 . . ?
H3D_6^b C3_6^b H3F_6^b 109.5 . . ?
H3E_6^b C3_6^b H3F_6^b 109.5 . . ?

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
C6_1 N1_1 C2_1 C3_1 -1.1(5) . . . . ?
Pd1 N1_1 C2_1 C3_1 -175.2(3) . . . . ?
N1_1 C2_1 C3_1 C4_1 0.9(5) . . . . ?
N1_1 C2_1 C3_1 C7_1 178.6(3) . . . . ?
C2_1 C3_1 C4_1 C5_1 -0.8(5) . . . . ?
C7_1 C3_1 C4_1 C5_1 -178.5(3) . . . . ?
C3_1 C4_1 C5_1 C6_1 0.9(5) . . . . ?
C2_1 N1_1 C6_1 C5_1 1.2(5) . . . . ?
Pd1 N1_1 C6_1 C5_1 175.2(3) . . . . ?
C4_1 C5_1 C6_1 N1_1 -1.1(5) . . . . ?
C13_1 C9_1 C10_1 N11_1 0.7(4) . . . . ?
C8_1 C9_1 C10_1 N11_1 175.0(4) . . . . ?
C9_1 C10_1 N11_1 N12_1 -1.5(5) . . . . ?
C9_1 C10_1 N11_1 C14_1 -174.4(4) . . . . ?
C10_1 N11_1 N12_1 C13_1 1.6(5) . . . . ?
C14_1 N11_1 N12_1 C13_1 175.1(4) . . . . ?
N11_1 N12_1 C13_1 C9_1 -1.1(6) . . . . ?
C10_1 C9_1 C13_1 N12_1 0.2(6) . . . . ?
C8_1 C9_1 C13_1 N12_1 -174.3(4) . . . . ?
C10_1 N11_1 C14_1 N11_1 -91.4(6) . . . 6 ?
N12_1 N11_1 C14_1 N11_1 96.2(5) . . . 6 ?
C6_2 N1_2 C2_2 C3_2 -0.4(4) . . . . ?
Pd1 N1_2 C2_2 C3_2 -177.0(2) . . . . ?
N1_2 C2_2 C3_2 C4_2 0.7(5) . . . . ?
N1_2 C2_2 C3_2 C7_2 179.5(3) . . . . ?
C2_2 C3_2 C4_2 C5_2 -0.6(5) . . . . ?
C7_2 C3_2 C4_2 C5_2 -179.4(3) . . . . ?
C3_2 C4_2 C5_2 C6_2 0.3(5) . . . . ?
C2_2 N1_2 C6_2 C5_2 0.0(4) . . . . ?
Pd1 N1_2 C6_2 C5_2 176.5(2) . . . . ?
C4_2 C5_2 C6_2 N1_2 0.0(5) . . . . ?
C13_2 C9_2 C10_2 N11_2 1.0(4) . . . . ?
C8_2 C9_2 C10_2 N11_2 176.0(4) . . . . ?
C9_2 C10_2 N11_2 N12_2 -1.6(4) . . . . ?
C9_2 C10_2 N11_2 C14_2 -175.6(4) . . . . ?
C10_2 N11_2 N12_2 C13_2 1.4(5) . . . . ?
C14_2 N11_2 N12_2 C13_2 176.0(4) . . . . ?
N11_2 N12_2 C13_2 C9_2 -0.7(5) . . . . ?
C10_2 C9_2 C13_2 N12_2 -0.2(5) . . . . ?
C8_2 C9_2 C13_2 N12_2 -175.5(4) . . . . ?
C10_2 N11_2 C14_2 N11_2 -89.4(6) . . . 6 ?
N12_2 N11_2 C14_2 N11_2 96.9(5) . . . 6 ?
B1_3^a B1_3^a F2_3^a F5_3^a -107.0(16) 5_554 . . 2_554 ?
F5_3^a B1_3^a F2_3^a F5_3^a 146(3) 5_554 . . 2_554 ?
F3_3^a B1_3^a F2_3^a F5_3^a 170(2) . . . 2_554 ?
F3_3^a B1_3^a F2_3^a F5_3^a -23.8(13) 5_554 . . 2_554 ?
F5_3^a B1_3^a F2_3^a F5_3^a -166(2) 6 . . 2_554 ?
F5_3^a B1_3^a F2_3^a F5_3^a -48(2) . . . 2_554 ?
F4_3^a B1_3^a F2_3^a F5_3^a 73.0(16) . . . 2_554 ?
F2_3^a B1_3^a F2_3^a F5_3^a -107.0(16) 5_554 . . 2_554 ?
F4_3^a B1_3^a F2_3^a F5_3^a -107.0(16) 5_554 . . 2_554 ?
B1_3^a B1_3^a F2_3^a F5_3^a 107.0(16) 5_554 . . 5_554 ?
F5_3^a B1_3^a F2_3^a F5_3^a -146(3) 2_554 . . 5_554 ?
F3_3^a B1_3^a F2_3^a F5_3^a 23.8(13) . . . 5_554 ?
F3_3^a B1_3^a F2_3^a F5_3^a -170(2) 5_554 . . 5_554 ?
F5_3^a B1_3^a F2_3^a F5_3^a 48(2) 6 . . 5_554 ?
F5_3^a B1_3^a F2_3^a F5_3^a 166(2) . . . 5_554 ?
F4_3^a B1_3^a F2_3^a F5_3^a -73.0(16) . . . 5_554 ?
F2_3^a B1_3^a F2_3^a F5_3^a 107.0(16) 5_554 . . 5_554 ?
F4_3^a B1_3^a F2_3^a F5_3^a 107.0(16) 5_554 . . 5_554 ?
F5_3^a B1_3^a F2_3^a B1_3^a -107.0(16) 5_554 . . 5_554 ?
F5_3^a B1_3^a F2_3^a B1_3^a 107.0(16) 2_554 . . 5_554 ?
F3_3^a B1_3^a F2_3^a B1_3^a -83.2(12) . . . 5_554 ?
F3_3^a B1_3^a F2_3^a B1_3^a 83.2(12) 5_554 . . 5_554 ?
F5_3^a B1_3^a F2_3^a B1_3^a -58.5(18) 6 . . 5_554 ?
F5_3^a B1_3^a F2_3^a B1_3^a 58.6(18) . . . 5_554 ?
F4_3^a B1_3^a F2_3^a B1_3^a 180.000(14) . . . 5_554 ?
F2_3^a B1_3^a F2_3^a B1_3^a 0.000(17) 5_554 . . 5_554 ?
F4_3^a B1_3^a F2_3^a B1_3^a 0.000(11) 5_554 . . 5_554 ?
B1_3^a B1_3^a F3_3^a F5_3^a 13(9) 5_554 . . 6 ?
F5_3^a B1_3^a F3_3^a F5_3^a 178.4(11) 5_554 . . 6 ?
F5_3^a B1_3^a F3_3^a F5_3^a 167(9) 2_554 . . 6 ?
F3_3^a B1_3^a F3_3^a F5_3^a 13(9) 5_554 . . 6 ?
F5_3^a B1_3^a F3_3^a F5_3^a 4(3) . . . 6 ?
F4_3^a B1_3^a F3_3^a F5_3^a -121(3) . . . 6 ?
F2_3^a B1_3^a F3_3^a F5_3^a 137(3) . . . 6 ?
F2_3^a B1_3^a F3_3^a F5_3^a -32(2) 5_554 . . 6 ?
F4_3^a B1_3^a F3_3^a F5_3^a 50(2) 5_554 . . 6 ?
B1_3^a B1_3^a F3_3^a F5_3^a -165(10) 5_554 . . 5_554 ?
F5_3^a B1_3^a F3_3^a F5_3^a -11(8) 2_554 . . 5_554 ?
F3_3^a B1_3^a F3_3^a F5_3^a -165(10) 5_554 . . 5_554 ?
F5_3^a B1_3^a F3_3^a F5_3^a -178.4(11) 6 . . 5_554 ?
F5_3^a B1_3^a F3_3^a F5_3^a -175(4) . . . 5_554 ?
F4_3^a B1_3^a F3_3^a F5_3^a 61(3) . . . 5_554 ?
F2_3^a B1_3^a F3_3^a F5_3^a -41(3) . . . 5_554 ?
F2_3^a B1_3^a F3_3^a F5_3^a 150(3) 5_554 . . 5_554 ?
F4_3^a B1_3^a F3_3^a F5_3^a -129(3) 5_554 . . 5_554 ?
F5_3^a B1_3^a F3_3^a B1_3^a 165(10) 5_554 . . 5_554 ?
F5_3^a B1_3^a F3_3^a B1_3^a 154(17) 2_554 . . 5_554 ?
F3_3^a B1_3^a F3_3^a B1_3^a 0.01(7) 5_554 . . 5_554 ?
F5_3^a B1_3^a F3_3^a B1_3^a -13(9) 6 . . 5_554 ?
F5_3^a B1_3^a F3_3^a B1_3^a -9(7) . . . 5_554 ?
F4_3^a B1_3^a F3_3^a B1_3^a -134(10) . . . 5_554 ?
F2_3^a B1_3^a F3_3^a B1_3^a 124(10) . . . 5_554 ?
F2_3^a B1_3^a F3_3^a B1_3^a -45(8) 5_554 . . 5_554 ?
F4_3^a B1_3^a F3_3^a B1_3^a 37(9) 5_554 . . 5_554 ?
B1_3^a B1_3^a F4_3^a F5_3^a 114.5(17) 5_554 . . 2_554 ?
F5_3^a B1_3^a F4_3^a F5_3^a -131(3) 5_554 . . 2_554 ?
F3_3^a B1_3^a F4_3^a F5_3^a -161(3) . . . 2_554 ?
F3_3^a B1_3^a F4_3^a F5_3^a 30.4(14) 5_554 . . 2_554 ?
F5_3^a B1_3^a F4_3^a F5_3^a 169(3) 6 . . 2_554 ?
F5_3^a B1_3^a F4_3^a F5_3^a 60(3) . . . 2_554 ?
F2_3^a B1_3^a F4_3^a F5_3^a -65.5(17) . . . 2_554 ?
F2_3^a B1_3^a F4_3^a F5_3^a 114.5(17) 5_554 . . 2_554 ?
B1_3^a B1_3^a F4_3^a F5_3^a -114.5(17) 5_554 . . 5_554 ?
F5_3^a B1_3^a F4_3^a F5_3^a 131(3) 2_554 . . 5_554 ?
F3_3^a B1_3^a F4_3^a F5_3^a -30.4(14) . . . 5_554 ?
F3_3^a B1_3^a F4_3^a F5_3^a 161(3) 5_554 . . 5_554 ?
F5_3^a B1_3^a F4_3^a F5_3^a -60(3) 6 . . 5_554 ?
F5_3^a B1_3^a F4_3^a F5_3^a -169(3) . . . 5_554 ?
F2_3^a B1_3^a F4_3^a F5_3^a 65.5(16) . . . 5_554 ?
F2_3^a B1_3^a F4_3^a F5_3^a -114.5(17) 5_554 . . 5_554 ?
F5_3^a B1_3^a F4_3^a B1_3^a 114.5(17) 5_554 . . 5_554 ?
F5_3^a B1_3^a F4_3^a B1_3^a -114.5(16) 2_554 . . 5_554 ?
F3_3^a B1_3^a F4_3^a B1_3^a 84.1(14) . . . 5_554 ?
F3_3^a B1_3^a F4_3^a B1_3^a -84.1(14) 5_554 . . 5_554 ?
F5_3^a B1_3^a F4_3^a B1_3^a 54.3(19) 6 . . 5_554 ?
F5_3^a B1_3^a F4_3^a B1_3^a -54.3(19) . . . 5_554 ?
F2_3^a B1_3^a F4_3^a B1_3^a 180.00(2) . . . 5_554 ?
F2_3^a B1_3^a F4_3^a B1_3^a 0.000(19) 5_554 . . 5_554 ?
B1_3^a B1_3^a F5_3^a F3_3^a 163(12) 5_554 . . 5_554 ?
F5_3^a B1_3^a F5_3^a F3_3^a 163(12) 5_554 . . 5_554 ?
F5_3^a B1_3^a F5_3^a F3_3^a 1.0(7) 2_554 . . 5_554 ?
F3_3^a B1_3^a F5_3^a F3_3^a 175(3) . . . 5_554 ?
F5_3^a B1_3^a F5_3^a F3_3^a 177(2) 6 . . 5_554 ?
F4_3^a B1_3^a F5_3^a F3_3^a -66(3) . . . 5_554 ?
F2_3^a B1_3^a F5_3^a F3_3^a 50(3) . . . 5_554 ?
F2_3^a B1_3^a F5_3^a F3_3^a -141(3) 5_554 . . 5_554 ?
F4_3^a B1_3^a F5_3^a F3_3^a 122(3) 5_554 . . 5_554 ?
F5_3^a B1_3^a F5_3^a B1_3^a -0.01(8) 5_554 . . 5_554 ?
F5_3^a B1_3^a F5_3^a B1_3^a -162(12) 2_554 . . 5_554 ?
F3_3^a B1_3^a F5_3^a B1_3^a 12(8) . . . 5_554 ?
F3_3^a B1_3^a F5_3^a B1_3^a -163(12) 5_554 . . 5_554 ?
F5_3^a B1_3^a F5_3^a B1_3^a 14(10) 6 . . 5_554 ?
F4_3^a B1_3^a F5_3^a B1_3^a 131(12) . . . 5_554 ?
F2_3^a B1_3^a F5_3^a B1_3^a -113(12) . . . 5_554 ?
F2_3^a B1_3^a F5_3^a B1_3^a 56(11) 5_554 . . 5_554 ?
F4_3^a B1_3^a F5_3^a B1_3^a -41(11) 5_554 . . 5_554 ?
B1_3^a B1_3^a F5_3^a F5_3^a 162(12) 5_554 . . 2_554 ?
F5_3^a B1_3^a F5_3^a F5_3^a 162(12) 5_554 . . 2_554 ?
F3_3^a B1_3^a F5_3^a F5_3^a 174(4) . . . 2_554 ?
F3_3^a B1_3^a F5_3^a F5_3^a -1.0(7) 5_554 . . 2_554 ?
F5_3^a B1_3^a F5_3^a F5_3^a 176(3) 6 . . 2_554 ?
F4_3^a B1_3^a F5_3^a F5_3^a -67(3) . . . 2_554 ?
F2_3^a B1_3^a F5_3^a F5_3^a 49(3) . . . 2_554 ?
F2_3^a B1_3^a F5_3^a F5_3^a -142(3) 5_554 . . 2_554 ?
F4_3^a B1_3^a F5_3^a F5_3^a 121(3) 5_554 . . 2_554 ?
B1_3^a B1_3^a F5_3^a F2_3^a -56(11) 5_554 . . 5_554 ?
F5_3^a B1_3^a F5_3^a F2_3^a -56(11) 5_554 . . 5_554 ?
F5_3^a B1_3^a F5_3^a F2_3^a 142(3) 2_554 . . 5_554 ?
F3_3^a B1_3^a F5_3^a F2_3^a -44(3) . . . 5_554 ?
F3_3^a B1_3^a F5_3^a F2_3^a 141(3) 5_554 . . 5_554 ?
F5_3^a B1_3^a F5_3^a F2_3^a -42(2) 6 . . 5_554 ?
F4_3^a B1_3^a F5_3^a F2_3^a 75(2) . . . 5_554 ?
F2_3^a B1_3^a F5_3^a F2_3^a -168.9(18) . . . 5_554 ?
F4_3^a B1_3^a F5_3^a F2_3^a -96.7(14) 5_554 . . 5_554 ?
B1_3^a B1_3^a F5_3^a F4_3^a 41(11) 5_554 . . 5_554 ?
F5_3^a B1_3^a F5_3^a F4_3^a 41(11) 5_554 . . 5_554 ?
F5_3^a B1_3^a F5_3^a F4_3^a -121(3) 2_554 . . 5_554 ?
F3_3^a B1_3^a F5_3^a F4_3^a 53(3) . . . 5_554 ?
F3_3^a B1_3^a F5_3^a F4_3^a -122(3) 5_554 . . 5_554 ?
F5_3^a B1_3^a F5_3^a F4_3^a 55(2) 6 . . 5_554 ?
F4_3^a B1_3^a F5_3^a F4_3^a 171.6(18) . . . 5_554 ?
F2_3^a B1_3^a F5_3^a F4_3^a -72(2) . . . 5_554 ?
F2_3^a B1_3^a F5_3^a F4_3^a 96.7(14) 5_554 . . 5_554 ?
F3_3^b B1_3^b F2_3^b F3_3^b 171(8) 5_554 . . 6 ?
F3_3^b B1_3^b F2_3^b F3_3^b 180.000(7) 2_554 . . 6 ?
F3_3^b B1_3^b F2_3^b F3_3^b -9(8) . . . 6 ?
F2_3^b B1_3^b F2_3^b F3_3^b -15(12) 6 . . 6 ?
F2_3^b B1_3^b F2_3^b F3_3^b 165(12) 2_554 . . 6 ?
F4_3^b B1_3^b F2_3^b F3_3^b -161(8) . . . 6 ?
F4_3^b B1_3^b F2_3^b F3_3^b 19(8) 5_554 . . 6 ?
F5_3^b B1_3^b F2_3^b F3_3^b 106(8) . . . 6 ?
F5_3^b B1_3^b F2_3^b F3_3^b -74(8) 5_554 . . 6 ?
F3_3^b B1_3^b F2_3^b F2_3^b 5(4) 5_554 . . 2_554 ?
F3_3^b B1_3^b F2_3^b F2_3^b -165(12) 6 . . 2_554 ?
F3_3^b B1_3^b F2_3^b F2_3^b 15(12) 2_554 . . 2_554 ?
F3_3^b B1_3^b F2_3^b F2_3^b -175(4) . . . 2_554 ?
F2_3^b B1_3^b F2_3^b F2_3^b 180.000(4) 6 . . 2_554 ?
F4_3^b B1_3^b F2_3^b F2_3^b 34(5) . . . 2_554 ?
F4_3^b B1_3^b F2_3^b F2_3^b -146(5) 5_554 . . 2_554 ?
F5_3^b B1_3^b F2_3^b F2_3^b -59(4) . . . 2_554 ?
F5_3^b B1_3^b F2_3^b F2_3^b 121(4) 5_554 . . 2_554 ?
F3_3^b B1_3^b F2_3^b F3_3^b -171(8) 6 . . 5_554 ?
F3_3^b B1_3^b F2_3^b F3_3^b 9(8) 2_554 . . 5_554 ?
F3_3^b B1_3^b F2_3^b F3_3^b 180.000(3) . . . 5_554 ?
F2_3^b B1_3^b F2_3^b F3_3^b 175(4) 6 . . 5_554 ?
F2_3^b B1_3^b F2_3^b F3_3^b -5(4) 2_554 . . 5_554 ?
F4_3^b B1_3^b F2_3^b F3_3^b 28(2) . . . 5_554 ?
F4_3^b B1_3^b F2_3^b F3_3^b -152(2) 5_554 . . 5_554 ?
F5_3^b B1_3^b F2_3^b F3_3^b -65(2) . . . 5_554 ?
F5_3^b B1_3^b F2_3^b F3_3^b 115(2) 5_554 . . 5_554 ?
F3_3^b B1_3^b F2_3^b F4_3^b 152(2) 5_554 . . 5_554 ?
F3_3^b B1_3^b F2_3^b F4_3^b -19(8) 6 . . 5_554 ?
F3_3^b B1_3^b F2_3^b F4_3^b 161(8) 2_554 . . 5_554 ?
F3_3^b B1_3^b F2_3^b F4_3^b -28(2) . . . 5_554 ?
F2_3^b B1_3^b F2_3^b F4_3^b -34(5) 6 . . 5_554 ?
F2_3^b B1_3^b F2_3^b F4_3^b 146(5) 2_554 . . 5_554 ?
F4_3^b B1_3^b F2_3^b F4_3^b 180.002(1) . . . 5_554 ?
F5_3^b B1_3^b F2_3^b F4_3^b 86.9(18) . . . 5_554 ?
F5_3^b B1_3^b F2_3^b F4_3^b -93.1(18) 5_554 . . 5_554 ?
F3_3^b B1_3^b F2_3^b F5_3^b -115(2) 5_554 . . 5_554 ?
F3_3^b B1_3^b F2_3^b F5_3^b 74(8) 6 . . 5_554 ?
F3_3^b B1_3^b F2_3^b F5_3^b -106(8) 2_554 . . 5_554 ?
F3_3^b B1_3^b F2_3^b F5_3^b 65(2) . . . 5_554 ?
F2_3^b B1_3^b F2_3^b F5_3^b 59(4) 6 . . 5_554 ?
F2_3^b B1_3^b F2_3^b F5_3^b -121(4) 2_554 . . 5_554 ?
F4_3^b B1_3^b F2_3^b F5_3^b -86.9(18) . . . 5_554 ?
F4_3^b B1_3^b F2_3^b F5_3^b 93.1(18) 5_554 . . 5_554 ?
F5_3^b B1_3^b F2_3^b F5_3^b 179.998(5) . . . 5_554 ?
F3_3^b B1_3^b F3_3^b F2_3^b -171(7) 6 . . 6 ?
F3_3^b B1_3^b F3_3^b F2_3^b 9(7) 2_554 . . 6 ?
F2_3^b B1_3^b F3_3^b F2_3^b -168(10) . . . 6 ?
F2_3^b B1_3^b F3_3^b F2_3^b 180.000(8) 2_554 . . 6 ?
F2_3^b B1_3^b F3_3^b F2_3^b 12(10) 5_554 . . 6 ?
F4_3^b B1_3^b F3_3^b F2_3^b -23(10) . . . 6 ?
F4_3^b B1_3^b F3_3^b F2_3^b 157(10) 5_554 . . 6 ?
F5_3^b B1_3^b F3_3^b F2_3^b 80(9) . . . 6 ?
F5_3^b B1_3^b F3_3^b F2_3^b -100(9) 5_554 . . 6 ?
F3_3^b B1_3^b F3_3^b F4_3^b 32(3) 6 . . 5_554 ?
F3_3^b B1_3^b F3_3^b F4_3^b -148(3) 2_554 . . 5_554 ?
F2_3^b B1_3^b F3_3^b F4_3^b 35(3) . . . 5_554 ?
F2_3^b B1_3^b F3_3^b F4_3^b -157(10) 6 . . 5_554 ?
F2_3^b B1_3^b F3_3^b F4_3^b 23(10) 2_554 . . 5_554 ?
F2_3^b B1_3^b F3_3^b F4_3^b -145(3) 5_554 . . 5_554 ?
F4_3^b B1_3^b F3_3^b F4_3^b 179.998(4) . . . 5_554 ?
F5_3^b B1_3^b F3_3^b F4_3^b -77(2) . . . 5_554 ?
F5_3^b B1_3^b F3_3^b F4_3^b 103(2) 5_554 . . 5_554 ?
F3_3^b B1_3^b F3_3^b F2_3^b 177(3) 6 . . 5_554 ?
F3_3^b B1_3^b F3_3^b F2_3^b -3(3) 2_554 . . 5_554 ?
F2_3^b B1_3^b F3_3^b F2_3^b 179.997(3) . . . 5_554 ?
F2_3^b B1_3^b F3_3^b F2_3^b -12(10) 6 . . 5_554 ?
F2_3^b B1_3^b F3_3^b F2_3^b 168(10) 2_554 . . 5_554 ?
F4_3^b B1_3^b F3_3^b F2_3^b -35(3) . . . 5_554 ?
F4_3^b B1_3^b F3_3^b F2_3^b 145(3) 5_554 . . 5_554 ?
F5_3^b B1_3^b F3_3^b F2_3^b 68(2) . . . 5_554 ?
F5_3^b B1_3^b F3_3^b F2_3^b -112(2) 5_554 . . 5_554 ?
F3_3^b B1_3^b F3_3^b F5_3^b -71(2) 6 . . 5_554 ?
F3_3^b B1_3^b F3_3^b F5_3^b 109(2) 2_554 . . 5_554 ?
F2_3^b B1_3^b F3_3^b F5_3^b -68(2) . . . 5_554 ?
F2_3^b B1_3^b F3_3^b F5_3^b 100(9) 6 . . 5_554 ?
F2_3^b B1_3^b F3_3^b F5_3^b -80(9) 2_554 . . 5_554 ?
F2_3^b B1_3^b F3_3^b F5_3^b 112(2) 5_554 . . 5_554 ?
F4_3^b B1_3^b F3_3^b F5_3^b 77(2) . . . 5_554 ?
F4_3^b B1_3^b F3_3^b F5_3^b -103(2) 5_554 . . 5_554 ?
F5_3^b B1_3^b F3_3^b F5_3^b 180.002(1) . . . 5_554 ?
F3_3^b B1_3^b F4_3^b F3_3^b -136(5) 5_554 . . 2_554 ?
F3_3^b B1_3^b F4_3^b F3_3^b 180.000(2) 6 . . 2_554 ?
F3_3^b B1_3^b F4_3^b F3_3^b 44(5) . . . 2_554 ?
F2_3^b B1_3^b F4_3^b F3_3^b -172(3) . . . 2_554 ?
F2_3^b B1_3^b F4_3^b F3_3^b 36(3) 6 . . 2_554 ?
F2_3^b B1_3^b F4_3^b F3_3^b -144(3) 2_554 . . 2_554 ?
F2_3^b B1_3^b F4_3^b F3_3^b 8(3) 5_554 . . 2_554 ?
F5_3^b B1_3^b F4_3^b F3_3^b -68(2) . . . 2_554 ?
F5_3^b B1_3^b F4_3^b F3_3^b 112(2) 5_554 . . 2_554 ?
F3_3^b B1_3^b F4_3^b F3_3^b -44(5) 6 . . 5_554 ?
F3_3^b B1_3^b F4_3^b F3_3^b 136(5) 2_554 . . 5_554 ?
F3_3^b B1_3^b F4_3^b F3_3^b 180.000(3) . . . 5_554 ?
F2_3^b B1_3^b F4_3^b F3_3^b -36(3) . . . 5_554 ?
F2_3^b B1_3^b F4_3^b F3_3^b 172(3) 6 . . 5_554 ?
F2_3^b B1_3^b F4_3^b F3_3^b -8(3) 2_554 . . 5_554 ?
F2_3^b B1_3^b F4_3^b F3_3^b 144(3) 5_554 . . 5_554 ?
F5_3^b B1_3^b F4_3^b F3_3^b 68(2) . . . 5_554 ?
F5_3^b B1_3^b F4_3^b F3_3^b -112(2) 5_554 . . 5_554 ?
F3_3^b B1_3^b F4_3^b F2_3^b -144(3) 5_554 . . 5_554 ?
F3_3^b B1_3^b F4_3^b F2_3^b 172(3) 6 . . 5_554 ?
F3_3^b B1_3^b F4_3^b F2_3^b -8(3) 2_554 . . 5_554 ?
F3_3^b B1_3^b F4_3^b F2_3^b 36(3) . . . 5_554 ?
F2_3^b B1_3^b F4_3^b F2_3^b 180.002(0) . . . 5_554 ?
F2_3^b B1_3^b F4_3^b F2_3^b 27(4) 6 . . 5_554 ?
F2_3^b B1_3^b F4_3^b F2_3^b -153(4) 2_554 . . 5_554 ?
F5_3^b B1_3^b F4_3^b F2_3^b -76.5(19) . . . 5_554 ?
F5_3^b B1_3^b F4_3^b F2_3^b 103.5(19) 5_554 . . 5_554 ?
F3_3^b B1_3^b F4_3^b F2_3^b 8(3) 5_554 . . 2_554 ?
F3_3^b B1_3^b F4_3^b F2_3^b -36(3) 6 . . 2_554 ?
F3_3^b B1_3^b F4_3^b F2_3^b 144(3) 2_554 . . 2_554 ?
F3_3^b B1_3^b F4_3^b F2_3^b -172(3) . . . 2_554 ?
F2_3^b B1_3^b F4_3^b F2_3^b -27(4) . . . 2_554 ?
F2_3^b B1_3^b F4_3^b F2_3^b 180.000(2) 6 . . 2_554 ?
F2_3^b B1_3^b F4_3^b F2_3^b 153(4) 5_554 . . 2_554 ?
F5_3^b B1_3^b F4_3^b F2_3^b 76.5(19) . . . 2_554 ?
F5_3^b B1_3^b F4_3^b F2_3^b -103.5(19) 5_554 . . 2_554 ?
F3_3^b B1_3^b F5_3^b F3_3^b 83(3) 6 . . 5_554 ?
F3_3^b B1_3^b F5_3^b F3_3^b -97(3) 2_554 . . 5_554 ?
F3_3^b B1_3^b F5_3^b F3_3^b 180.0 . . . 5_554 ?
F2_3^b B1_3^b F5_3^b F3_3^b 63(2) . . . 5_554 ?
F2_3^b B1_3^b F5_3^b F3_3^b -159.5(18) 6 . . 5_554 ?
F2_3^b B1_3^b F5_3^b F3_3^b 20.5(18) 2_554 . . 5_554 ?
F2_3^b B1_3^b F5_3^b F3_3^b -117(2) 5_554 . . 5_554 ?
F4_3^b B1_3^b F5_3^b F3_3^b -48.3(16) . . . 5_554 ?
F4_3^b B1_3^b F5_3^b F3_3^b 131.7(16) 5_554 . . 5_554 ?
F3_3^b B1_3^b F5_3^b F3_3^b 97(3) 5_554 . . 2_554 ?
F3_3^b B1_3^b F5_3^b F3_3^b 180.000(7) 6 . . 2_554 ?
F3_3^b B1_3^b F5_3^b F3_3^b -83(3) . . . 2_554 ?
F2_3^b B1_3^b F5_3^b F3_3^b 159.5(18) . . . 2_554 ?
F2_3^b B1_3^b F5_3^b F3_3^b -63(2) 6 . . 2_554 ?
F2_3^b B1_3^b F5_3^b F3_3^b 117(2) 2_554 . . 2_554 ?
F2_3^b B1_3^b F5_3^b F3_3^b -20.5(18) 5_554 . . 2_554 ?
F4_3^b B1_3^b F5_3^b F3_3^b 48.3(16) . . . 2_554 ?
F4_3^b B1_3^b F5_3^b F3_3^b -131.7(16) 5_554 . . 2_554 ?
F3_3^b B1_3^b F5_3^b F2_3^b -20.5(18) 5_554 . . 2_554 ?
F3_3^b B1_3^b F5_3^b F2_3^b 63(2) 6 . . 2_554 ?
F3_3^b B1_3^b F5_3^b F2_3^b -117(2) 2_554 . . 2_554 ?
F3_3^b B1_3^b F5_3^b F2_3^b 159.5(18) . . . 2_554 ?
F2_3^b B1_3^b F5_3^b F2_3^b 42(3) . . . 2_554 ?
F2_3^b B1_3^b F5_3^b F2_3^b 180.000(2) 6 . . 2_554 ?
F2_3^b B1_3^b F5_3^b F2_3^b -138(3) 5_554 . . 2_554 ?
F4_3^b B1_3^b F5_3^b F2_3^b -68.8(14) . . . 2_554 ?
F4_3^b B1_3^b F5_3^b F2_3^b 111.2(14) 5_554 . . 2_554 ?
F3_3^b B1_3^b F5_3^b F2_3^b 117(2) 5_554 . . 5_554 ?
F3_3^b B1_3^b F5_3^b F2_3^b -159.5(18) 6 . . 5_554 ?
F3_3^b B1_3^b F5_3^b F2_3^b 20.5(18) 2_554 . . 5_554 ?
F3_3^b B1_3^b F5_3^b F2_3^b -63(2) . . . 5_554 ?
F2_3^b B1_3^b F5_3^b F2_3^b 180.002(7) . . . 5_554 ?
F2_3^b B1_3^b F5_3^b F2_3^b -42(3) 6 . . 5_554 ?
F2_3^b B1_3^b F5_3^b F2_3^b 138(3) 2_554 . . 5_554 ?
F4_3^b B1_3^b F5_3^b F2_3^b 68.8(14) . . . 5_554 ?
F4_3^b B1_3^b F5_3^b F2_3^b -111.2(14) 5_554 . . 5_554 ?
B1_4 B1_4 F3_4^a F5_4^a -94.0(16) 2_655 . . 2_655 ?
F4_4^a B1_4 F3_4^a F5_4^a -175(2) 2_655 . . 2_655 ?
F5_4^a B1_4 F3_4^a F5_4^a -28(3) . . . 2_655 ?
F4_4^a B1_4 F3_4^a F5_4^a -160(2) . . . 2_655 ?
F2_4^a B1_4 F3_4^a F5_4^a 86.8(16) . . . 2_655 ?
F5_4^a B1_4 F3_4^a B1_4 94.0(16) 2_655 . . 2_655 ?
F4_4^a B1_4 F3_4^a B1_4 -81.0(17) 2_655 . . 2_655 ?
F5_4^a B1_4 F3_4^a B1_4 65.7(14) . . . 2_655 ?
F4_4^a B1_4 F3_4^a B1_4 -65.7(16) . . . 2_655 ?
F2_4^a B1_4 F3_4^a B1_4 -179.3(9) . . . 2_655 ?
B1_4 B1_4 F4_4^a F4_4^a -129(17) 2_655 . . 2_655 ?
F5_4^a B1_4 F4_4^a F4_4^a -94(16) 2_655 . . 2_655 ?
F5_4^a B1_4 F4_4^a F4_4^a -175(15) . . . 2_655 ?
F2_4^a B1_4 F4_4^a F4_4^a 40(17) . . . 2_655 ?
F5_4^a B1_4 F4_4^a B1_4 36(3) 2_655 . . 2_655 ?
F4_4^a B1_4 F4_4^a B1_4 129(17) 2_655 . . 2_655 ?
F5_4^a B1_4 F4_4^a B1_4 -45(3) . . . 2_655 ?
F2_4^a B1_4 F4_4^a B1_4 170(4) . . . 2_655 ?
B1_4 B1_4 F5_4^a F5_4^a 86(3) 2_655 . . 2_655 ?
F4_4^a B1_4 F5_4^a F5_4^a 128(5) 2_655 . . 2_655 ?
F4_4^a B1_4 F5_4^a F5_4^a 131(4) . . . 2_655 ?
F2_4^a B1_4 F5_4^a F5_4^a -84(3) . . . 2_655 ?
F5_4^a B1_4 F5_4^a B1_4 -86(3) 2_655 . . 2_655 ?
F4_4^a B1_4 F5_4^a B1_4 42(5) 2_655 . . 2_655 ?
F4_4^a B1_4 F5_4^a B1_4 45(4) . . . 2_655 ?
F2_4^a B1_4 F5_4^a B1_4 -171(4) . . . 2_655 ?
B1_4 B1_4 F5_4^a F3_4^a -105(3) 2_655 . . 2_655 ?
F5_4^a B1_4 F5_4^a F3_4^a 169(3) 2_655 . . 2_655 ?
F4_4^a B1_4 F5_4^a F3_4^a -63(5) 2_655 . . 2_655 ?
F4_4^a B1_4 F5_4^a F3_4^a -61(4) . . . 2_655 ?
F2_4^a B1_4 F5_4^a F3_4^a 84.1(17) . . . 2_655 ?
B1_4 B1_4 F2_4^b F2_4^b 171(8) 2_655 . . 2_655 ?
F3_4^b B1_4 F2_4^b F2_4^b 141(6) 2_655 . . 2_655 ?
F4_4^b B1_4 F2_4^b F2_4^b 63(7) . . . 2_655 ?
F3_4^b B1_4 F2_4^b F2_4^b -173(6) . . . 2_655 ?
F5_4^b B1_4 F2_4^b F2_4^b -65(7) . . . 2_655 ?
F2_4^b B1_4 F2_4^b B1_4 -171(8) 2_655 . . 2_655 ?
F3_4^b B1_4 F2_4^b B1_4 -31(6) 2_655 . . 2_655 ?
F4_4^b B1_4 F2_4^b B1_4 -108(4) . . . 2_655 ?
F3_4^b B1_4 F2_4^b B1_4 16(3) . . . 2_655 ?
F5_4^b B1_4 F2_4^b B1_4 123(4) . . . 2_655 ?
F2_4^b B1_4 F3_4^b B1_4 -25(6) 2_655 . . 2_655 ?
F3_4^b B1_4 F3_4^b B1_4 139(6) 2_655 . . 2_655 ?
F4_4^b B1_4 F3_4^b B1_4 111(4) . . . 2_655 ?
F2_4^b B1_4 F3_4^b B1_4 -17(3) . . . 2_655 ?
F5_4^b B1_4 F3_4^b B1_4 -137(4) . . . 2_655 ?
B1_4 B1_4 F3_4^b F3_4^b -139(6) 2_655 . . 2_655 ?
F2_4^b B1_4 F3_4^b F3_4^b -163(5) 2_655 . . 2_655 ?
F4_4^b B1_4 F3_4^b F3_4^b -28(5) . . . 2_655 ?
F2_4^b B1_4 F3_4^b F3_4^b -156(4) . . . 2_655 ?
F5_4^b B1_4 F3_4^b F3_4^b 84(4) . . . 2_655 ?
B1_4 B1_4 F3_4^b F4_4^b 55(3) 2_655 . . 2_655 ?
F2_4^b B1_4 F3_4^b F4_4^b 31(7) 2_655 . . 2_655 ?
F3_4^b B1_4 F3_4^b F4_4^b -166(6) 2_655 . . 2_655 ?
F4_4^b B1_4 F3_4^b F4_4^b 166.2(16) . . . 2_655 ?
F2_4^b B1_4 F3_4^b F4_4^b 39(4) . . . 2_655 ?
F5_4^b B1_4 F3_4^b F4_4^b -82(2) . . . 2_655 ?
B1_4 B1_4 F4_4^b F3_4^b 85(3) 2_655 . . 2_655 ?
F2_4^b B1_4 F4_4^b F3_4^b -178(3) 2_655 . . 2_655 ?
F2_4^b B1_4 F4_4^b F3_4^b 149(3) . . . 2_655 ?
F3_4^b B1_4 F4_4^b F3_4^b 26(4) . . . 2_655 ?
F5_4^b B1_4 F4_4^b F3_4^b -78(3) . . . 2_655 ?
F2_4^b B1_4 F4_4^b B1_4 98(3) 2_655 . . 2_655 ?
F3_4^b B1_4 F4_4^b B1_4 -85(3) 2_655 . . 2_655 ?
F2_4^b B1_4 F4_4^b B1_4 65(2) . . . 2_655 ?
F3_4^b B1_4 F4_4^b B1_4 -58.9(19) . . . 2_655 ?
F5_4^b B1_4 F4_4^b B1_4 -162.9(15) . . . 2_655 ?
B1_4 B1_4 F5_4^b C3_5^b 127(3) 2_655 . . 8 ?
F2_4^b B1_4 F5_4^b C3_5^b 26(4) 2_655 . . 8 ?
F3_4^b B1_4 F5_4^b C3_5^b -133(4) 2_655 . . 8 ?
F4_4^b B1_4 F5_4^b C3_5^b -73(4) . . . 8 ?
F2_4^b B1_4 F5_4^b C3_5^b 59(4) . . . 8 ?
F3_4^b B1_4 F5_4^b C3_5^b 174(4) . . . 8 ?
F2_4^b B1_4 F5_4^b B1_4 -102(3) 2_655 . . 2_655 ?
F3_4^b B1_4 F5_4^b B1_4 100.3(18) 2_655 . . 2_655 ?
F4_4^b B1_4 F5_4^b B1_4 159.9(18) . . . 2_655 ?
F2_4^b B1_4 F5_4^b B1_4 -68(2) . . . 2_655 ?
F3_4^b B1_4 F5_4^b B1_4 46.7(15) . . . 2_655 ?
N1_5^b C2_5^b C3_5^b F5_4^b 56(21) . . . 8_454 ?

_refine_diff_density_max         1.530
_refine_diff_density_min         -0.875
_refine_diff_density_rms         0.081



loop_
_shelx_include_file_name
_shelx_include_file
_shelx_include_file_checksum
grade-BF4.dfix
;
REM Produced by Grade Web Server http://grade.globalphasing.org
REM --------- service provided by Global Phasing Ltd. ---------
REM
REM GEN: Generated by GRADE 1.2.13 (August 12 2017)
REM GEN: from mol2 file
REM GEN: using MOGUL 1.8.0(224370), CSD as540be, with quantum mechanics AM1
REM Compound InChI OADPYROAGNTBKO-UHFFFAOYSA-N
REM Compound full name borate
REM
REM Number of restraints found:
REM Bond lengths
REM     lengths/sigmas set by mogul                 4
REM     bonds to hydrogen set to neutron values     0
REM     bonds lengths set by partial QM             0
REM Bond Angles
REM     angles/sigmas set by mogul                  6
REM     non-H angles set by partial QM              0
REM     H bond angles set by partial QM             0
REM Trigonal planes (atoms bonded to 3 others that are held flat)
REM     trigonal atoms from 3 mogul bond angles     0
REM     atoms NOT trigonal from 3 mogul angles      0
REM     trigonal atoms from partial QM              0
REM     atoms not trigonal from partial QM          0
REM Torsions and 1-4 planes
REM     bonds where mogul states cis/trans          0
REM     bonds mogul indicates flat                  0
REM     bonds mogul indicates 3-fold staggered      0
REM     bonds mogul indicates not flat              0
REM     in flat 5/6 membered rings after PQM        0
REM     other flat bonds after partial QM           0
REM     sp3-sp3 set 3-fold staggered by QM          0
REM     All other torsions (unrestrained)           0
REM Total charge set to -1
REM Bonds defined by QM have a sigma set to 0.030 Angs
REM Angles defined by QM have a sigma set to 3.0 degrees

REM grade-cif2shelx output
REM Version: 0.0.5 <Dec 20 2013>
REM grade-cif2shelx extracts restraints from a grade CIF file
REM and translates them into SHELX syntax.
REM authors Oliver Smart and Julian Holstein.

REM bonds:
DFIX_BF4 1.375 0.032 B1 F2
DFIX_BF4 1.375 0.032 B1 F3
DFIX_BF4 1.375 0.032 B1 F4
DFIX_BF4 1.375 0.032 B1 F5

REM angles SHELX uses 1,3 distance restraints for angles,
REM these are derived by trig from the grade angle and two bond lengths:
REM F2 B1 F3 ang=109.5,5.0 b12=1.375,0.032 b23=1.375,0.032
DANG_BF4 2.246 0.078 F2 F3
REM F2 B1 F4 ang=109.5,5.0 b12=1.375,0.032 b23=1.375,0.032
DANG_BF4 2.246 0.078 F2 F4
REM F3 B1 F4 ang=109.5,5.0 b12=1.375,0.032 b23=1.375,0.032
DANG_BF4 2.246 0.078 F3 F4
REM F2 B1 F5 ang=109.5,5.0 b12=1.375,0.032 b23=1.375,0.032
DANG_BF4 2.246 0.078 F2 F5
REM F3 B1 F5 ang=109.5,5.0 b12=1.375,0.032 b23=1.375,0.032
DANG_BF4 2.246 0.078 F3 F5
REM F4 B1 F5 ang=109.5,5.0 b12=1.375,0.032 b23=1.375,0.032
DANG_BF4 2.246 0.078 F4 F5
;
7769
grade-ACN.dfix
;
REM Produced by Grade Web Server http://grade.globalphasing.org
REM --------- service provided by Global Phasing Ltd. ---------
REM
REM GEN: Generated by GRADE 1.2.19 (Nov 11 2019)
REM GEN: from mol2 file
REM GEN: using MOGUL 1.8.5(274361), CSD as541be, with quantum mechanics RM1
REM Compound InChI WEVYAHXRMPXWCK-UHFFFAOYSA-N
REM Compound full name acetonitrile
REM
REM Number of restraints found:
REM Bond lengths
REM     lengths/sigmas set by mogul                 0
REM     bonds to hydrogen set to neutron values     3
REM     bonds lengths set by partial QM             2
REM Bond Angles
REM     angles/sigmas set by mogul                  0
REM     non-H angles set by partial QM              1
REM     H bond angles set by partial QM             6
REM Trigonal planes (atoms bonded to 3 others that are held flat)
REM     trigonal atoms from 3 mogul bond angles     0
REM     atoms NOT trigonal from 3 mogul angles      0
REM     trigonal atoms from partial QM              0
REM     atoms not trigonal from partial QM          0
REM Torsions and 1-4 planes
REM     bonds where mogul states cis/trans          0
REM     bonds mogul indicates flat                  0
REM     bonds mogul indicates 3-fold staggered      0
REM     bonds mogul indicates not flat              0
REM     in flat 5/6 membered rings after PQM        0
REM     other flat bonds after partial QM           0
REM     sp3-sp3 set 3-fold staggered by QM          0
REM     All other torsions (unrestrained)           1
REM Total charge set to 0
REM Bonds defined by QM have a sigma set to 0.030 Angs
REM Angles defined by QM have a sigma set to 3.0 degrees

REM grade-cif2shelx output
REM Version: 0.0.5 <Dec 20 2013>
REM grade-cif2shelx extracts restraints from a grade CIF file
REM and translates them into SHELX syntax.
REM authors Oliver Smart and Julian Holstein.

REM bonds:
DFIX_ACN 1.444 0.030 C2 C3
DFIX_ACN 1.156 0.030 C2 N1

REM angles SHELX uses 1,3 distance restraints for angles,
REM these are derived by trig from the grade angle and two bond lengths:
REM C3 C2 N1 ang=180.0,3.0 b12=1.444,0.030 b23=1.156,0.030
DANG_ACN 2.600 0.042 C3 N1
;
39387

# start Validation Reply Form
_vrf_PLAT029_1                   
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.948 Why?  
RESPONSE: The crystals were measured at the MX1 beamline of the Australian synchrotron. Collection of data is possbile by rotation of the crystals around one axis only.

;
_vrf_PLAT260_1                   
;
PROBLEM: Large Average Ueq of Residue Including    F2_4^A      0.111 Check 
RESPONSE: Where appropriate, the disorder of these atoms was modelled and the occupancy was carefully considered.
;
# end Validation Reply Form
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: MeCN'
####################################################################### 
# 
# 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_Br_2
_database_code_depnum_ccdc_archive 'CCDC 2372763'
loop_
_audit_author_name
_audit_author_address
'Witold Bloch'
;Flinders University
Australia
;
_audit_update_record             
;
2024-10-18 deposited with the CCDC.	2024-10-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'(C84 H56 N24 Pd)2, (B F4)7, Br, (C H Cl3)9, (C2 H3 N)5'
_chemical_formula_sum            'C187 H136 B7 Br Cl27 F28 N53 Pd4'
_chemical_formula_weight         5195.81

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           37
_space_group_name_H-M_alt        'C c c 2'
_space_group_name_Hall           'C 2 -2c'

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

_cell_length_a                   14.864(3)
_cell_length_b                   57.355(12)
_cell_length_c                   27.051(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     23062(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    12570
_cell_measurement_theta_min      0.74
_cell_measurement_theta_max      28.68

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_F_000             10376
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    0.876
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'MX1 Beamline Australian Synchrotron'
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            108068
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -63
_diffrn_reflns_limit_k_max       63
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         0.710
_diffrn_reflns_theta_max         23.256
_diffrn_reflns_theta_full        23.256
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.979
_reflns_number_total             16236
_reflns_number_gt                12659
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.949
_reflns_Friedel_fraction_max     0.979
_reflns_Friedel_fraction_full    0.979

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'shelXle (Huebschle, 2014)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] 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_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.18(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         16236
_refine_ls_number_parameters     1743
_refine_ls_number_restraints     4175
_refine_ls_R_factor_all          0.0904
_refine_ls_R_factor_gt           0.0784
_refine_ls_wR_factor_ref         0.2491
_refine_ls_wR_factor_gt          0.2322
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      0.972
_refine_ls_shift/su_max          0.002
_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
Pd01 Pd 0.26122(5) 0.80897(2) 0.55619(5) 0.0892(4) Uani 1 1 d . . . . .
Pd2 Pd 0.25661(8) 0.55095(2) 0.55455(9) 0.1279(6) Uani 1 1 d . U . . .
Br1_2^b Br 0.250000 0.750000 0.54174(8) 0.0862(5) Uani 1 2 d S T P A 2
C1_2^b C 0.0999(17) 0.8795(4) 0.4247(8) 0.114(10) Uani 0.5 1 d D U P B 2
H1_2^b H 0.147606 0.877228 0.400159 0.137 Uiso 0.5 1 calc R U P B 2
Cl2_2^b Cl 0.1568(5) 0.88380(13) 0.4767(4) 0.121(2) Uani 0.5 1 d D U P B 2
Cl3_2^b Cl 0.0363(6) 0.90112(14) 0.3993(4) 0.136(3) Uani 0.5 1 d D U P B 2
Cl4_2^b Cl 0.0440(4) 0.85188(12) 0.4254(2) 0.0958(17) Uani 0.5 1 d D U P B 2
C8_3 C 0.6184(11) 0.6070(2) 0.5007(8) 0.139(6) Uani 1 1 d D U . . .
C9_3 C 0.6669(8) 0.6281(2) 0.4906(6) 0.127(4) Uani 1 1 d D U . . .
C10_3 C 0.6663(9) 0.6408(3) 0.4469(6) 0.124(4) Uani 1 1 d D U . . .
H10_3 H 0.636116 0.637159 0.417852 0.148 Uiso 1 1 calc R U . . .
N11_3 N 0.7179(7) 0.6595(2) 0.4554(4) 0.117(3) Uani 1 1 d D U . . .
N12_3 N 0.7508(7) 0.6604(2) 0.5019(5) 0.128(4) Uani 1 1 d D U . . .
C13_3 C 0.7196(9) 0.6413(3) 0.5229(5) 0.132(5) Uani 1 1 d D U . . .
H13_3 H 0.731212 0.637160 0.555528 0.159 Uiso 1 1 calc R U . . .
C14_3 C 0.7296(9) 0.6794(2) 0.4216(7) 0.117(4) Uani 1 1 d D U . . .
H14A_3 H 0.790860 0.685163 0.423505 0.141 Uiso 1 1 calc R U . . .
H14B_3 H 0.718126 0.674542 0.387801 0.141 Uiso 1 1 calc R U . . .
N15_3 N 0.6671(5) 0.69773(18) 0.4355(4) 0.098(3) Uani 1 1 d D U . . .
N16_3 N 0.5770(6) 0.6950(2) 0.4269(5) 0.118(4) Uani 1 1 d D U . . .
C17_3 C 0.5415(7) 0.7147(2) 0.4426(5) 0.114(4) Uani 1 1 d D U . . .
H17_3 H 0.480336 0.717988 0.441013 0.137 Uiso 1 1 calc R U . . .
C18_3 C 0.6057(7) 0.73006(17) 0.4621(4) 0.094(3) Uani 1 1 d D U . . .
C19_3 C 0.6859(7) 0.7184(2) 0.4566(4) 0.094(3) Uani 1 1 d D U . . .
H19_3 H 0.742496 0.723779 0.465812 0.112 Uiso 1 1 calc R U . . .
C20_3 C 0.5892(8) 0.75249(18) 0.4824(5) 0.095(3) Uani 1 1 d D U . . .
C21_3 C 0.5665(7) 0.77087(18) 0.4991(4) 0.090(3) Uani 1 1 d D U . . .
C22_3 C 0.5304(6) 0.79105(18) 0.5212(4) 0.092(3) Uani 1 1 d D U . . .
C23_3 C 0.5805(7) 0.80969(19) 0.5387(5) 0.096(3) Uani 1 1 d D U . . .
H23_3 H 0.642812 0.809700 0.535480 0.116 Uiso 1 1 calc R U . . .
C24_3 C 0.5372(7) 0.8283(2) 0.5611(5) 0.101(3) Uani 1 1 d D U . . .
H24_3 H 0.570030 0.840971 0.572845 0.121 Uiso 1 1 calc R U . . .
C25_3 C 0.4462(7) 0.8279(2) 0.5657(5) 0.091(3) Uani 1 1 d D U . . .
H25_3 H 0.417846 0.840369 0.581070 0.110 Uiso 1 1 calc R U . . .
N26_3 N 0.3951(6) 0.81008(16) 0.5491(4) 0.092(3) Uani 1 1 d D U . . .
C27_3 C 0.4369(6) 0.7924(2) 0.5269(4) 0.091(3) Uani 1 1 d D U . . .
H27_3 H 0.402041 0.780275 0.514570 0.109 Uiso 1 1 calc R U . . .
N1_3^a N 0.3928(13) 0.5513(4) 0.5490(12) 0.149(8) Uani 0.66(3) 1 d D U P C 1
C2_3^a C 0.4357(16) 0.5332(4) 0.5690(14) 0.170(10) Uani 0.66(3) 1 d D U P C 1
H2_3^a H 0.402090 0.520364 0.579044 0.204 Uiso 0.66(3) 1 calc R U P C 1
C3_3^a C 0.5277(16) 0.5327(4) 0.5755(14) 0.188(12) Uani 0.66(3) 1 d D U P C 1
H3_3^a H 0.555972 0.520056 0.590331 0.225 Uiso 0.66(3) 1 calc R U P C 1
C4_3^a C 0.5759(14) 0.5517(4) 0.5590(13) 0.171(9) Uani 0.66(3) 1 d D U P C 1
H4_3^a H 0.638067 0.551884 0.562840 0.206 Uiso 0.66(3) 1 calc R U P C 1
C5_3^a C 0.5329(13) 0.5705(3) 0.5367(9) 0.140(8) Uani 0.66(3) 1 d D U P C 1
C6_3^a C 0.4390(13) 0.5699(3) 0.5337(11) 0.121(8) Uani 0.66(3) 1 d D U P C 1
H6_3^a H 0.408177 0.582612 0.520910 0.146 Uiso 0.66(3) 1 calc R U P C 1
C7_3^a C 0.584(2) 0.5896(4) 0.5171(12) 0.154(10) Uani 0.66(3) 1 d D U P C 1
N1_3^b N 0.386(2) 0.5488(7) 0.525(2) 0.133(10) Uani 0.34(3) 1 d D U P C 2
C2_3^b C 0.431(3) 0.5287(6) 0.525(2) 0.156(13) Uani 0.34(3) 1 d D U P C 2
H2A_3^b H 0.398383 0.515049 0.529959 0.187 Uiso 0.34(3) 1 calc R U P C 2
C3_3^b C 0.522(3) 0.5270(5) 0.517(3) 0.177(12) Uani 0.34(3) 1 d D U P C 2
H3A_3^b H 0.550680 0.512539 0.517379 0.212 Uiso 0.34(3) 1 calc R U P C 2
C4_3^b C 0.570(2) 0.5472(6) 0.509(3) 0.161(13) Uani 0.34(3) 1 d D U P C 2
H4A_3^b H 0.631170 0.546604 0.501839 0.193 Uiso 0.34(3) 1 calc R U P C 2
C5_3^b C 0.525(2) 0.5685(4) 0.5102(19) 0.143(11) Uani 0.34(3) 1 d D U P C 2
C6_3^b C 0.433(2) 0.5684(6) 0.519(2) 0.137(12) Uani 0.34(3) 1 d D U P C 2
H6A_3^b H 0.402192 0.582590 0.520330 0.164 Uiso 0.34(3) 1 calc R U P C 2
C7_3^b C 0.574(3) 0.5899(6) 0.5043(19) 0.148(13) Uani 0.34(3) 1 d D U P C 2
C8_4 C 0.3768(17) 0.6017(3) 0.7527(7) 0.169(7) Uani 1 1 d D U . . .
C9_4 C 0.3960(12) 0.6237(2) 0.7748(6) 0.136(5) Uani 1 1 d D U . . .
C10_4 C 0.4767(12) 0.6350(3) 0.7834(7) 0.139(5) Uani 1 1 d D U . . .
H10_4 H 0.533934 0.629647 0.775383 0.167 Uiso 1 1 calc R U . . .
N11_4 N 0.4561(8) 0.6551(2) 0.8057(5) 0.124(4) Uani 1 1 d D U . . .
N12_4 N 0.3669(8) 0.6575(2) 0.8145(5) 0.126(4) Uani 1 1 d D U . . .
C13_4 C 0.3306(10) 0.6386(3) 0.7946(7) 0.144(5) Uani 1 1 d D U . . .
H13_4 H 0.269198 0.635542 0.793807 0.173 Uiso 1 1 calc R U . . .
C14_4 C 0.5169(11) 0.6737(3) 0.8197(5) 0.116(4) Uani 1 1 d D U . . .
H14A_4 H 0.499485 0.679686 0.851888 0.139 Uiso 1 1 calc R U . . .
H14B_4 H 0.577351 0.667505 0.822557 0.139 Uiso 1 1 calc R U . . .
N15_4 N 0.5174(7) 0.6925(2) 0.7851(4) 0.107(3) Uani 1 1 d D U . . .
N16_4 N 0.5798(8) 0.6937(2) 0.7486(5) 0.130(4) Uani 1 1 d D U . . .
C17_4 C 0.5578(8) 0.7121(3) 0.7227(5) 0.121(4) Uani 1 1 d D U . . .
H17_4 H 0.590303 0.717207 0.695361 0.145 Uiso 1 1 calc R U . . .
C18_4 C 0.4806(6) 0.72321(19) 0.7402(4) 0.099(3) Uani 1 1 d D U . . .
C19_4 C 0.4584(8) 0.7098(2) 0.7832(5) 0.109(4) Uani 1 1 d D U . . .
H19_4 H 0.411868 0.712722 0.805408 0.131 Uiso 1 1 calc R U . . .
C20_4 C 0.4325(9) 0.7430(2) 0.7222(5) 0.106(3) Uani 1 1 d D U . . .
C21_4 C 0.3900(7) 0.7593(2) 0.7079(4) 0.097(3) Uani 1 1 d D U . . .
C22_4 C 0.3336(7) 0.77850(18) 0.6943(4) 0.098(3) Uani 1 1 d D U . . .
C23_4 C 0.2829(8) 0.7908(2) 0.7286(4) 0.106(3) Uani 1 1 d D U . . .
H23_4 H 0.283105 0.786569 0.761819 0.127 Uiso 1 1 calc R U . . .
C24_4 C 0.2323(9) 0.8094(2) 0.7124(5) 0.114(4) Uani 1 1 d D U . . .
H24_4 H 0.198874 0.817994 0.735058 0.136 Uiso 1 1 calc R U . . .
C25_4 C 0.2304(9) 0.8154(2) 0.6640(5) 0.104(4) Uani 1 1 d D U . . .
H25_4 H 0.198020 0.828498 0.654196 0.125 Uiso 1 1 calc R U . . .
N26_4 N 0.2744(6) 0.80275(19) 0.6298(4) 0.092(3) Uani 1 1 d D U . . .
C27_4 C 0.3254(7) 0.7853(2) 0.6452(4) 0.098(3) Uani 1 1 d D U . . .
H27_4 H 0.358006 0.777083 0.621637 0.118 Uiso 1 1 calc R U . . .
N1_4^a N 0.298(3) 0.5460(6) 0.6270(13) 0.151(10) Uani 0.51(4) 1 d D U P C 1
C2_4^a C 0.301(4) 0.5249(5) 0.6480(15) 0.169(12) Uani 0.51(4) 1 d D U P C 1
H2_4^a H 0.291016 0.511888 0.628307 0.203 Uiso 0.51(4) 1 calc R U P C 1
C3_4^a C 0.318(4) 0.5218(5) 0.6977(15) 0.174(12) Uani 0.51(4) 1 d D U P C 1
H3_4^a H 0.318118 0.506962 0.711677 0.209 Uiso 0.51(4) 1 calc R U P C 1
C4_4^a C 0.334(3) 0.5413(5) 0.7260(13) 0.161(11) Uani 0.51(4) 1 d D U P C 1
H4_4^a H 0.344979 0.539745 0.759700 0.193 Uiso 0.51(4) 1 calc R U P C 1
C5_4^a C 0.335(3) 0.5634(4) 0.7048(14) 0.163(10) Uani 0.51(4) 1 d D U P C 1
C6_4^a C 0.314(4) 0.5648(5) 0.6542(14) 0.141(10) Uani 0.51(4) 1 d D U P C 1
H6_4^a H 0.312181 0.579369 0.639262 0.169 Uiso 0.51(4) 1 calc R U P C 1
C7_4^a C 0.355(3) 0.5840(5) 0.7324(19) 0.176(12) Uani 0.51(4) 1 d D U P C 1
N1_4^b N 0.267(3) 0.5478(7) 0.6319(14) 0.150(10) Uani 0.49(4) 1 d D U P C 2
C2_4^b C 0.240(3) 0.5289(6) 0.6567(17) 0.169(12) Uani 0.49(4) 1 d D U P C 2
H2A_4^b H 0.213262 0.516879 0.638804 0.203 Uiso 0.49(4) 1 calc R U P C 2
C3_4^b C 0.250(4) 0.5260(6) 0.7067(17) 0.170(12) Uani 0.49(4) 1 d D U P C 2
H3A_4^b H 0.230977 0.512371 0.722263 0.204 Uiso 0.49(4) 1 calc R U P C 2
C4_4^b C 0.288(4) 0.5440(6) 0.7330(15) 0.179(13) Uani 0.49(4) 1 d D U P C 2
H4A_4^b H 0.296165 0.542642 0.767022 0.215 Uiso 0.49(4) 1 calc R U P C 2
C5_4^b C 0.316(3) 0.5641(5) 0.7086(15) 0.167(10) Uani 0.49(4) 1 d D U P C 2
C6_4^b C 0.304(4) 0.5651(6) 0.6573(15) 0.146(10) Uani 0.49(4) 1 d D U P C 2
H6A_4^b H 0.323222 0.578308 0.640369 0.176 Uiso 0.49(4) 1 calc R U P C 2
C7_4^b C 0.347(3) 0.5841(5) 0.735(2) 0.178(13) Uani 0.49(4) 1 d D U P C 2
C8_5 C -0.0549(12) 0.6080(2) 0.6421(7) 0.126(5) Uani 1 1 d D U . . .
C9_5 C -0.0714(9) 0.63024(18) 0.6644(5) 0.117(4) Uani 1 1 d D U . . .
C10_5 C -0.1495(9) 0.64176(19) 0.6723(5) 0.100(3) Uani 1 1 d D U . . .
H10_5 H -0.206751 0.636454 0.664303 0.120 Uiso 1 1 calc R U . . .
N11_5 N -0.1298(5) 0.66195(16) 0.6936(4) 0.092(2) Uani 1 1 d D U . . .
N12_5 N -0.0396(5) 0.66444(17) 0.7020(4) 0.095(3) Uani 1 1 d D U . . .
C13_5 C -0.0054(7) 0.64503(19) 0.6848(5) 0.102(3) Uani 1 1 d D U . . .
H13_5 H 0.055590 0.641419 0.685875 0.122 Uiso 1 1 calc R U . . .
C14_5 C -0.1886(8) 0.68041(19) 0.7094(6) 0.097(3) Uani 1 1 d D U . . .
H14A_5 H -0.171849 0.685310 0.742484 0.116 Uiso 1 1 calc R U . . .
H14B_5 H -0.249963 0.674697 0.710562 0.116 Uiso 1 1 calc R U . . .
N15_5 N -0.1835(5) 0.70010(15) 0.6763(3) 0.084(2) Uani 1 1 d D U . . .
N16_5 N -0.2431(5) 0.70210(18) 0.6383(4) 0.090(3) Uani 1 1 d D U . . .
C17_5 C -0.2146(7) 0.7201(2) 0.6127(4) 0.090(3) Uani 1 1 d D U . . .
H17_5 H -0.242927 0.725532 0.584310 0.107 Uiso 1 1 calc R U . . .
C18_5 C -0.1372(6) 0.73026(17) 0.6328(4) 0.084(3) Uani 1 1 d D U . . .
C19_5 C -0.1194(7) 0.71649(19) 0.6750(4) 0.087(3) Uani 1 1 d D U . . .
H19_5 H -0.072610 0.718438 0.697481 0.104 Uiso 1 1 calc R U . . .
C20_5 C -0.0866(8) 0.74997(17) 0.6170(5) 0.089(3) Uani 1 1 d D U . . .
C21_5 C -0.0524(7) 0.76727(17) 0.6010(4) 0.085(3) Uani 1 1 d D U . . .
C22_5 C -0.0116(6) 0.78811(16) 0.5830(4) 0.084(3) Uani 1 1 d D U . . .
C23_5 C -0.0601(7) 0.80710(18) 0.5668(5) 0.094(3) Uani 1 1 d D U . . .
H23_5 H -0.122517 0.806917 0.568732 0.112 Uiso 1 1 calc R U . . .
C24_5 C -0.0173(7) 0.8262(2) 0.5478(6) 0.105(4) Uani 1 1 d D U . . .
H24_5 H -0.050044 0.838917 0.536183 0.126 Uiso 1 1 calc R U . . .
C25_5 C 0.0756(7) 0.8263(2) 0.5461(5) 0.101(4) Uani 1 1 d D U . . .
H25_5 H 0.105027 0.839595 0.534896 0.121 Uiso 1 1 calc R U . . .
N26_5 N 0.1242(5) 0.80806(16) 0.5599(4) 0.092(2) Uani 1 1 d D U . . .
C27_5 C 0.0831(6) 0.78931(19) 0.5789(4) 0.088(3) Uani 1 1 d D U . . .
H27_5 H 0.117739 0.776778 0.589614 0.106 Uiso 1 1 calc R U . . .
N1_5^a N 0.070(8) 0.5369(12) 0.569(4) 0.144(13) Uani 0.101(16) 1 d D U P D 1
C2_5^a C 0.043(7) 0.5207(8) 0.600(5) 0.149(16) Uani 0.101(16) 1 d D U P D 1
H2_5^a H 0.056780 0.505179 0.593506 0.178 Uiso 0.101(16) 1 calc R U P D 1
C3_5^a C -0.004(9) 0.5254(8) 0.643(5) 0.15(2) Uani 0.101(16) 1 d D U P D 1
H3_5^a H -0.020799 0.513503 0.664702 0.183 Uiso 0.101(16) 1 calc R U P D 1
C4_5^a C -0.026(8) 0.5484(9) 0.653(4) 0.15(2) Uani 0.101(16) 1 d D U P D 1
H4_5^a H -0.057406 0.552266 0.681860 0.180 Uiso 0.101(16) 1 calc R U P D 1
C5_5^a C 0.000(5) 0.5658(6) 0.620(3) 0.140(12) Uani 0.101(16) 1 d D U P D 1
C6_5^a C 0.049(8) 0.5590(10) 0.578(3) 0.144(11) Uani 0.101(16) 1 d D U P D 1
H6_5^a H 0.067423 0.570524 0.556503 0.172 Uiso 0.101(16) 1 calc R U P D 1
C7_5^a C -0.026(5) 0.5896(6) 0.628(3) 0.136(15) Uani 0.101(16) 1 d D U P D 1
N1_5^b N 0.1252(8) 0.55025(19) 0.5663(6) 0.122(4) Uani 0.899(16) 1 d D U P C 2
C2_5^b C 0.0719(10) 0.5335(3) 0.5490(9) 0.144(7) Uani 0.899(16) 1 d D U P C 2
H2A_5^b H 0.098825 0.520662 0.534177 0.172 Uiso 0.899(16) 1 calc R U P D 2
C3_5^b C -0.0204(10) 0.5341(3) 0.5515(9) 0.162(8) Uani 0.899(16) 1 d D U P C 2
H3A_5^b H -0.054224 0.522008 0.538002 0.194 Uiso 0.899(16) 1 calc R U P D 2
C4_5^b C -0.0627(10) 0.5527(3) 0.5745(9) 0.170(9) Uani 0.899(16) 1 d D U P C 2
H4A_5^b H -0.125126 0.553627 0.576137 0.204 Uiso 0.899(16) 1 calc R U P D 2
C5_5^b C -0.0084(9) 0.5700(2) 0.5949(6) 0.129(6) Uani 0.899(16) 1 d D U P C 2
C6_5^b C 0.0842(9) 0.5674(2) 0.5904(7) 0.133(6) Uani 0.899(16) 1 d D U P C 2
H6A_5^b H 0.120375 0.578603 0.605375 0.160 Uiso 0.899(16) 1 calc R U P D 2
C7_5^b C -0.0427(13) 0.5896(3) 0.6216(9) 0.147(7) Uani 0.899(16) 1 d D U P C 2
C8_6 C 0.0718(9) 0.62030(19) 0.4011(6) 0.113(4) Uani 1 1 d D U . . .
C9_6 C 0.0246(7) 0.64140(19) 0.3910(5) 0.106(3) Uani 1 1 d D U . . .
C10_6 C 0.0209(8) 0.6538(2) 0.3476(5) 0.112(4) Uani 1 1 d D U . . .
H10_6 H 0.048315 0.649855 0.317887 0.134 Uiso 1 1 calc R U . . .
N11_6 N -0.0305(6) 0.67293(19) 0.3565(3) 0.103(3) Uani 1 1 d D U . . .
N12_6 N -0.0579(7) 0.6739(2) 0.4046(3) 0.112(3) Uani 1 1 d D U . . .
C13_6 C -0.0247(9) 0.6551(2) 0.4248(4) 0.112(4) Uani 1 1 d D U . . .
H13_6 H -0.032718 0.651082 0.457815 0.135 Uiso 1 1 calc R U . . .
C14_6 C -0.0524(9) 0.6923(3) 0.3236(5) 0.112(4) Uani 1 1 d D U . . .
H14A_6 H -0.057721 0.686497 0.289988 0.135 Uiso 1 1 calc R U . . .
H14B_6 H -0.109955 0.698848 0.333065 0.135 Uiso 1 1 calc R U . . .
N15_6 N 0.0152(6) 0.71011(19) 0.3253(3) 0.100(3) Uani 1 1 d D U . . .
N16_6 N 0.0913(6) 0.7075(2) 0.2970(4) 0.112(3) Uani 1 1 d D U . . .
C17_6 C 0.1404(7) 0.7258(2) 0.3080(4) 0.112(4) Uani 1 1 d D U . . .
H17_6 H 0.196699 0.728884 0.294376 0.135 Uiso 1 1 calc R U . . .
C18_6 C 0.0976(7) 0.74038(19) 0.3429(4) 0.095(3) Uani 1 1 d D U . . .
C19_6 C 0.0174(8) 0.7292(2) 0.3531(5) 0.100(3) Uani 1 1 d D U . . .
H19_6 H -0.026629 0.734157 0.375113 0.120 Uiso 1 1 calc R U . . .
C20_6 C 0.1354(8) 0.76120(19) 0.3632(5) 0.100(3) Uani 1 1 d D U . . .
C21_6 C 0.1682(8) 0.77884(19) 0.3780(4) 0.097(3) Uani 1 1 d D U . . .
C22_6 C 0.2071(7) 0.79803(18) 0.4037(4) 0.097(3) Uani 1 1 d D U . . .
C23_6 C 0.2357(8) 0.8182(2) 0.3812(5) 0.102(4) Uani 1 1 d D U . . .
H23_6 H 0.231706 0.819639 0.347033 0.123 Uiso 1 1 calc R U . . .
C24_6 C 0.2702(8) 0.8365(2) 0.4087(5) 0.107(4) Uani 1 1 d D U . . .
H24_6 H 0.289270 0.850350 0.394105 0.128 Uiso 1 1 calc R U . . .
C25_6 C 0.2745(9) 0.8330(2) 0.4593(5) 0.106(4) Uani 1 1 d D U . . .
H25_6 H 0.296026 0.845206 0.478648 0.127 Uiso 1 1 calc R U . . .
N26_6 N 0.2504(6) 0.81350(19) 0.4824(4) 0.095(3) Uani 1 1 d D U . . .
C27_6 C 0.2155(7) 0.7963(2) 0.4552(4) 0.095(3) Uani 1 1 d D U . . .
H27_6 H 0.196099 0.782781 0.470893 0.113 Uiso 1 1 calc R U . . .
N1_6^a N 0.227(5) 0.5542(9) 0.4771(18) 0.121(10) Uani 0.31(5) 1 d D U P C 1
C2_6^a C 0.242(4) 0.5405(8) 0.438(2) 0.120(12) Uani 0.31(5) 1 d D U P C 1
H2_6^a H 0.274623 0.526806 0.443382 0.144 Uiso 0.31(5) 1 calc R U P C 1
C3_6^a C 0.214(5) 0.5452(8) 0.3909(19) 0.144(12) Uani 0.31(5) 1 d D U P C 1
H3_6^a H 0.226236 0.535138 0.364941 0.173 Uiso 0.31(5) 1 calc R U P C 1
C4_6^a C 0.165(5) 0.5655(8) 0.3831(17) 0.137(12) Uani 0.31(5) 1 d D U P C 1
H4_6^a H 0.142145 0.568992 0.351957 0.164 Uiso 0.31(5) 1 calc R U P C 1
C5_6^a C 0.151(3) 0.5807(5) 0.423(2) 0.122(10) Uani 0.31(5) 1 d D U P C 1
C6_6^a C 0.184(5) 0.5742(8) 0.4687(18) 0.107(11) Uani 0.31(5) 1 d D U P C 1
H6_6^a H 0.175398 0.584363 0.495131 0.128 Uiso 0.31(5) 1 calc R U P C 1
C7_6^a C 0.107(3) 0.6026(5) 0.415(3) 0.110(13) Uani 0.31(5) 1 d D U P C 1
N1_6^b N 0.2313(19) 0.5593(4) 0.4850(9) 0.111(5) Uani 0.69(5) 1 d D U P C 2
C2_6^b C 0.2722(19) 0.5466(5) 0.4502(12) 0.133(8) Uani 0.69(5) 1 d D U P C 2
H2A_6^b H 0.306273 0.533867 0.460266 0.159 Uiso 0.69(5) 1 calc R U P C 2
C3_6^b C 0.267(3) 0.5513(5) 0.4008(12) 0.158(10) Uani 0.69(5) 1 d D U P C 2
H3A_6^b H 0.298147 0.542327 0.377810 0.189 Uiso 0.69(5) 1 calc R U P C 2
C4_6^b C 0.214(2) 0.5699(4) 0.3862(9) 0.146(8) Uani 0.69(5) 1 d D U P C 2
H4A_6^b H 0.206180 0.573048 0.352793 0.176 Uiso 0.69(5) 1 calc R U P C 2
C5_6^b C 0.1716(15) 0.5837(3) 0.4213(10) 0.115(6) Uani 0.69(5) 1 d D U P C 2
C6_6^b C 0.184(2) 0.5780(4) 0.4707(9) 0.110(6) Uani 0.69(5) 1 d D U P C 2
H6A_6^b H 0.159287 0.587498 0.494831 0.131 Uiso 0.69(5) 1 calc R U P C 2
C7_6^b C 0.1157(16) 0.6029(3) 0.4067(14) 0.111(7) Uani 0.69(5) 1 d D U P C 2
B1_7 B 0.2834(14) 0.8786(2) 0.5797(8) 0.125(4) Uani 1 1 d D U . . .
F2_7^a F 0.241(2) 0.8612(3) 0.5741(11) 0.123(8) Uani 0.5 1 d D U P E 1
F3_7^a F 0.352(4) 0.8761(11) 0.548(2) 0.172(14) Uani 0.5 1 d D U P E 1
F4_7^a F 0.235(2) 0.8987(6) 0.5621(17) 0.166(15) Uani 0.5 1 d D U P E 1
F5_7^a F 0.316(2) 0.8843(5) 0.6261(13) 0.147(8) Uani 0.5 1 d D U P E 1
F2_7^b F 0.346(3) 0.8780(6) 0.5422(19) 0.142(11) Uani 0.5 1 d D U P E 2
F3_7^b F 0.329(3) 0.8743(6) 0.6220(12) 0.163(9) Uani 0.5 1 d D U P E 2
F4_7^b F 0.247(2) 0.8554(5) 0.588(2) 0.170(14) Uani 0.5 1 d D U P E 2
F5_7^b F 0.2324(19) 0.8968(4) 0.5825(10) 0.102(6) Uani 0.5 1 d D U P E 2
B1_8 B 0.2363(13) 0.8749(4) 0.2881(7) 0.131(5) Uani 1 1 d D U . . .
F2_8^a F 0.190(4) 0.8751(14) 0.2433(17) 0.106(13) Uani 0.25 1 d D U P F 1
F3_8^a F 0.170(4) 0.8649(9) 0.3206(16) 0.116(13) Uani 0.25 1 d D U P G 1
F4_8^a F 0.303(5) 0.8595(15) 0.287(2) 0.115(15) Uani 0.25 1 d D U P F 1
F5_8^a F 0.245(4) 0.8969(8) 0.308(3) 0.129(14) Uani 0.25 1 d D U P F 1
F2_8^b F 0.224(6) 0.8943(10) 0.320(3) 0.14(2) Uani 0.25 1 d D U P H 2
F3_8^b F 0.321(3) 0.8650(13) 0.297(3) 0.137(17) Uani 0.25 1 d D U P F 2
F4_8^b F 0.220(5) 0.8819(17) 0.2416(18) 0.160(19) Uani 0.25 1 d D U P F 2
F5_8^b F 0.179(4) 0.8570(11) 0.307(2) 0.163(19) Uani 0.25 1 d D U P I 2
F2_8^c F 0.295(4) 0.8561(11) 0.288(4) 0.118(15) Uani 0.25 1 d D U P F 3
F3_8^c F 0.187(5) 0.8659(13) 0.246(2) 0.147(19) Uani 0.25 1 d D U P J 3
F4_8^c F 0.186(4) 0.8746(12) 0.3303(15) 0.131(13) Uani 0.25 1 d D U P F 3
F5_8^c F 0.277(5) 0.8943(8) 0.281(2) 0.155(12) Uani 0.25 1 d D U P F 3
F2_8^d F 0.253(5) 0.8516(7) 0.290(2) 0.140(13) Uani 0.25 1 d D U P F 4
F3_8^d F 0.229(6) 0.8865(14) 0.3325(18) 0.147(16) Uani 0.25 1 d D U P F 4
F4_8^d F 0.328(3) 0.8782(12) 0.277(2) 0.146(12) Uani 0.25 1 d D U P F 4
F5_8^d F 0.182(6) 0.8810(17) 0.250(3) 0.154(19) Uani 0.25 1 d D U P F 4
B1_10^a B 0.248(3) 0.7473(7) 0.8472(8) 0.096(6) Uani 0.5 1 d D U P K -1
F2_10^a F 0.2957(17) 0.7281(5) 0.8371(8) 0.155(8) Uani 0.5 1 d D U P K -1
F3_10^a F 0.2053(16) 0.7539(4) 0.8047(8) 0.141(6) Uani 0.5 1 d D U P K -1
F4_10^a F 0.1888(11) 0.7394(5) 0.8816(8) 0.110(6) Uani 0.5 1 d D U P K -1
F5_10^a F 0.291(3) 0.7664(7) 0.8576(13) 0.188(14) Uani 0.5 1 d D U P K -1
C1_11^a C 0.052(2) 0.8785(5) 0.1485(14) 0.180(9) Uani 0.74(2) 1 d D U P L 1
H1_11^a H 0.040279 0.884674 0.181617 0.216 Uiso 0.74(2) 1 calc R U P L 1
Cl2_11^a Cl 0.1475(10) 0.8953(3) 0.1296(4) 0.207(6) Uani 0.74(2) 1 d D U P L 1
Cl3_11^a Cl 0.0894(14) 0.8508(3) 0.1610(9) 0.237(9) Uani 0.74(2) 1 d D U P L 1
Cl4_11^a Cl -0.0436(11) 0.8820(3) 0.1211(7) 0.200(6) Uani 0.74(2) 1 d D U P L 1
C1_11^b C 0.032(4) 0.8710(12) 0.165(3) 0.192(16) Uani 0.26(2) 1 d D U P L 2
H1A_11^b H 0.037429 0.881179 0.193985 0.231 Uiso 0.26(2) 1 calc R U P L 2
Cl2_11^b Cl 0.121(3) 0.8721(12) 0.1240(14) 0.243(16) Uani 0.26(2) 1 d D U P L 2
Cl3_11^b Cl 0.051(4) 0.8411(9) 0.1770(13) 0.203(15) Uani 0.26(2) 1 d D U P L 2
Cl4_11^b Cl -0.070(3) 0.8732(12) 0.134(2) 0.25(2) Uani 0.26(2) 1 d D U P L 2
B1_9 B 0.2417(14) 0.4839(5) 0.5116(11) 0.149(6) Uani 1 1 d D U . . .
F3_9 F 0.2439(13) 0.4917(3) 0.5604(9) 0.227(8) Uani 1 1 d D U . . .
F4_9 F 0.1724(12) 0.4940(4) 0.4800(8) 0.235(7) Uani 1 1 d D U . . .
F2_9^a F 0.226(4) 0.4611(5) 0.524(3) 0.215(17) Uani 0.51(8) 1 d D U P M 1
F5_9^a F 0.312(3) 0.4869(13) 0.476(2) 0.26(2) Uani 0.51(8) 1 d D U P M 1
F2_9^b F 0.243(3) 0.4615(6) 0.501(3) 0.191(15) Uani 0.49(8) 1 d D U P M 2
F5_9^b F 0.311(4) 0.4983(13) 0.492(3) 0.26(2) Uani 0.49(8) 1 d D U P M 2
C1_1 C 0.141(3) 0.4148(5) 0.4482(14) 0.169(15) Uani 0.5 1 d D U P . .
H1_1 H 0.196238 0.422398 0.459422 0.203 Uiso 0.5 1 calc R U P . .
Cl2_1 Cl 0.1712(9) 0.3971(2) 0.4015(6) 0.183(5) Uani 0.5 1 d D U P . .
Cl3_1 Cl 0.1031(10) 0.3986(2) 0.4972(7) 0.184(5) Uani 0.5 1 d D U P . .
Cl4_1 Cl 0.0675(9) 0.43715(19) 0.4334(9) 0.229(9) Uani 0.5 1 d D U 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
Pd01 N26_3 2.001(8) . ?
Pd01 N26_6 2.018(11) . ?
Pd01 N26_4 2.032(10) . ?
Pd01 N26_5 2.040(8) . ?
Pd2 N1_6^b 1.98(2) . ?
Pd2 N1_5^b 1.979(12) . ?
Pd2 N1_3^a 2.031(19) . ?
Pd2 N1_3^b 2.09(4) . ?
Pd2 N1_4^a 2.07(3) . ?
Pd2 N1_4^b 2.11(4) . ?
Pd2 N1_6^a 2.15(5) . ?
C1_2^b Cl2_2^b 1.66(2) . ?
C1_2^b Cl3_2^b 1.70(2) . ?
C1_2^b Cl4_2^b 1.79(3) . ?
C1_2^b H1_2^b 0.9800 . ?
C8_3 C7_3^b 1.192(11) . ?
C8_3 C7_3^a 1.204(11) . ?
C8_3 C9_3 1.434(9) . ?
C9_3 C10_3 1.39(2) . ?
C9_3 C13_3 1.398(10) . ?
C10_3 N11_3 1.336(13) . ?
C10_3 H10_3 0.9300 . ?
N11_3 N12_3 1.350(10) . ?
N11_3 C14_3 1.475(17) . ?
N12_3 C13_3 1.317(12) . ?
C13_3 H13_3 0.9300 . ?
C14_3 N15_3 1.452(15) . ?
C14_3 H14A_3 0.9700 . ?
C14_3 H14B_3 0.9700 . ?
N15_3 C19_3 1.345(12) . ?
N15_3 N16_3 1.368(9) . ?
N16_3 C17_3 1.316(11) . ?
C17_3 C18_3 1.404(9) . ?
C17_3 H17_3 0.9300 . ?
C18_3 C19_3 1.375(16) . ?
C18_3 C20_3 1.420(9) . ?
C19_3 H19_3 0.9300 . ?
C20_3 C21_3 1.196(10) . ?
C21_3 C22_3 1.408(10) . ?
C22_3 C23_3 1.387(11) . ?
C22_3 C27_3 1.400(10) . ?
C23_3 C24_3 1.387(12) . ?
C23_3 H23_3 0.9300 . ?
C24_3 C25_3 1.359(13) . ?
C24_3 H24_3 0.9300 . ?
C25_3 N26_3 1.348(12) . ?
C25_3 H25_3 0.9300 . ?
N26_3 C27_3 1.332(11) . ?
C27_3 H27_3 0.9300 . ?
N1_3^a C2_3^a 1.330(16) . ?
N1_3^a C6_3^a 1.334(14) . ?
C2_3^a C3_3^a 1.379(18) . ?
C2_3^a H2_3^a 0.9300 . ?
C3_3^a C4_3^a 1.376(15) . ?
C3_3^a H3_3^a 0.9300 . ?
C4_3^a C5_3^a 1.393(14) . ?
C4_3^a H4_3^a 0.9300 . ?
C5_3^a C6_3^a 1.399(13) . ?
C5_3^a C7_3^a 1.438(11) . ?
C6_3^a H6_3^a 0.9300 . ?
N1_3^b C2_3^b 1.327(17) . ?
N1_3^b C6_3^b 1.332(15) . ?
C2_3^b C3_3^b 1.38(2) . ?
C2_3^b H2A_3^b 0.9300 . ?
C3_3^b C4_3^b 1.380(15) . ?
C3_3^b H3A_3^b 0.9300 . ?
C4_3^b C5_3^b 1.389(15) . ?
C4_3^b H4A_3^b 0.9300 . ?
C5_3^b C6_3^b 1.398(14) . ?
C5_3^b C7_3^b 1.432(11) . ?
C6_3^b H6A_3^b 0.9300 . ?
C8_4 C7_4^a 1.198(11) . ?
C8_4 C7_4^b 1.197(11) . ?
C8_4 C9_4 1.428(9) . ?
C9_4 C10_4 1.38(2) . ?
C9_4 C13_4 1.399(10) . ?
C10_4 N11_4 1.338(13) . ?
C10_4 H10_4 0.9300 . ?
N11_4 N12_4 1.354(10) . ?
N11_4 C14_4 1.450(16) . ?
N12_4 C13_4 1.329(12) . ?
C13_4 H13_4 0.9300 . ?
C14_4 N15_4 1.425(16) . ?
C14_4 H14A_4 0.9700 . ?
C14_4 H14B_4 0.9700 . ?
N15_4 C19_4 1.328(12) . ?
N15_4 N16_4 1.358(10) . ?
N16_4 C17_4 1.308(12) . ?
C17_4 C18_4 1.396(9) . ?
C17_4 H17_4 0.9300 . ?
C18_4 C19_4 1.433(17) . ?
C18_4 C20_4 1.426(10) . ?
C19_4 H19_4 0.9300 . ?
C20_4 C21_4 1.194(10) . ?
C21_4 C22_4 1.432(10) . ?
C22_4 C27_4 1.390(11) . ?
C22_4 C23_4 1.388(12) . ?
C23_4 C24_4 1.378(13) . ?
C23_4 H23_4 0.9300 . ?
C24_4 C25_4 1.354(16) . ?
C24_4 H24_4 0.9300 . ?
C25_4 N26_4 1.345(13) . ?
C25_4 H25_4 0.9300 . ?
N26_4 C27_4 1.322(12) . ?
C27_4 H27_4 0.9300 . ?
N1_4^a C6_4^a 1.324(15) . ?
N1_4^a C2_4^a 1.337(16) . ?
C2_4^a C3_4^a 1.380(19) . ?
C2_4^a H2_4^a 0.9300 . ?
C3_4^a C4_4^a 1.380(15) . ?
C3_4^a H3_4^a 0.9300 . ?
C4_4^a C5_4^a 1.388(14) . ?
C4_4^a H4_4^a 0.9300 . ?
C5_4^a C6_4^a 1.403(13) . ?
C5_4^a C7_4^a 1.432(11) . ?
C6_4^a H6_4^a 0.9300 . ?
N1_4^b C6_4^b 1.327(15) . ?
N1_4^b C2_4^b 1.336(16) . ?
C2_4^b C3_4^b 1.370(19) . ?
C2_4^b H2A_4^b 0.9300 . ?
C3_4^b C4_4^b 1.380(15) . ?
C3_4^b H3A_4^b 0.9300 . ?
C4_4^b C5_4^b 1.391(15) . ?
C4_4^b H4A_4^b 0.9300 . ?
C5_4^b C6_4^b 1.401(13) . ?
C5_4^b C7_4^b 1.431(11) . ?
C6_4^b H6A_4^b 0.9300 . ?
C8_5 C7_5^b 1.205(10) . ?
C8_5 C7_5^a 1.204(12) . ?
C8_5 C9_5 1.431(9) . ?
C9_5 C10_5 1.353(17) . ?
C9_5 C13_5 1.409(10) . ?
C10_5 N11_5 1.325(11) . ?
C10_5 H10_5 0.9300 . ?
N11_5 N12_5 1.367(9) . ?
N11_5 C14_5 1.438(14) . ?
N12_5 C13_5 1.309(11) . ?
C13_5 H13_5 0.9300 . ?
C14_5 N15_5 1.445(14) . ?
C14_5 H14A_5 0.9700 . ?
C14_5 H14B_5 0.9700 . ?
N15_5 C19_5 1.339(11) . ?
N15_5 N16_5 1.361(9) . ?
N16_5 C17_5 1.313(11) . ?
C17_5 C18_5 1.399(9) . ?
C17_5 H17_5 0.9300 . ?
C18_5 C19_5 1.415(15) . ?
C18_5 C20_5 1.423(9) . ?
C19_5 H19_5 0.9300 . ?
C20_5 C21_5 1.195(9) . ?
C21_5 C22_5 1.426(9) . ?
C22_5 C23_5 1.378(11) . ?
C22_5 C27_5 1.415(11) . ?
C23_5 C24_5 1.368(12) . ?
C23_5 H23_5 0.9300 . ?
C24_5 C25_5 1.381(14) . ?
C24_5 H24_5 0.9300 . ?
C25_5 N26_5 1.325(12) . ?
C25_5 H25_5 0.9300 . ?
N26_5 C27_5 1.338(11) . ?
C27_5 H27_5 0.9300 . ?
N1_5^a C2_5^a 1.331(17) . ?
N1_5^a C6_5^a 1.337(15) . ?
C2_5^a C3_5^a 1.38(2) . ?
C2_5^a H2_5^a 0.9300 . ?
C3_5^a C4_5^a 1.387(16) . ?
C3_5^a H3_5^a 0.9300 . ?
C4_5^a C5_5^a 1.393(15) . ?
C4_5^a H4_5^a 0.9300 . ?
C5_5^a C6_5^a 1.395(14) . ?
C5_5^a C7_5^a 1.436(12) . ?
C6_5^a H6_5^a 0.9300 . ?
N1_5^b C6_5^b 1.329(12) . ?
N1_5^b C2_5^b 1.328(14) . ?
C2_5^b C3_5^b 1.374(17) . ?
C2_5^b H2A_5^b 0.9300 . ?
C3_5^b C4_5^b 1.387(14) . ?
C3_5^b H3A_5^b 0.9300 . ?
C4_5^b C5_5^b 1.394(13) . ?
C4_5^b H4A_5^b 0.9300 . ?
C5_5^b C6_5^b 1.391(12) . ?
C5_5^b C7_5^b 1.431(10) . ?
C6_5^b H6A_5^b 0.9300 . ?
C8_6 C7_6^a 1.201(12) . ?
C8_6 C7_6^b 1.201(11) . ?
C8_6 C9_6 1.425(9) . ?
C9_6 C10_6 1.373(18) . ?
C9_6 C13_6 1.409(9) . ?
C10_6 N11_6 1.358(12) . ?
C10_6 H10_6 0.9300 . ?
N11_6 N12_6 1.366(9) . ?
N11_6 C14_6 1.459(16) . ?
N12_6 C13_6 1.307(11) . ?
C13_6 H13_6 0.9300 . ?
C14_6 N15_6 1.435(15) . ?
C14_6 H14A_6 0.9700 . ?
C14_6 H14B_6 0.9700 . ?
N15_6 C19_6 1.330(12) . ?
N15_6 N16_6 1.375(9) . ?
N16_6 C17_6 1.313(11) . ?
C17_6 C18_6 1.412(9) . ?
C17_6 H17_6 0.9300 . ?
C18_6 C19_6 1.380(16) . ?
C18_6 C20_6 1.429(10) . ?
C19_6 H19_6 0.9300 . ?
C20_6 C21_6 1.193(10) . ?
C21_6 C22_6 1.424(10) . ?
C22_6 C23_6 1.376(12) . ?
C22_6 C27_6 1.403(11) . ?
C23_6 C24_6 1.385(13) . ?
C23_6 H23_6 0.9300 . ?
C24_6 C25_6 1.386(15) . ?
C24_6 H24_6 0.9300 . ?
C25_6 N26_6 1.331(13) . ?
C25_6 H25_6 0.9300 . ?
N26_6 C27_6 1.336(12) . ?
C27_6 H27_6 0.9300 . ?
N1_6^a C2_6^a 1.333(17) . ?
N1_6^a C6_6^a 1.334(15) . ?
C2_6^a C3_6^a 1.38(2) . ?
C2_6^a H2_6^a 0.9300 . ?
C3_6^a C4_6^a 1.385(15) . ?
C3_6^a H3_6^a 0.9300 . ?
C4_6^a C5_6^a 1.392(15) . ?
C4_6^a H4_6^a 0.9300 . ?
C5_6^a C6_6^a 1.392(14) . ?
C5_6^a C7_6^a 1.434(11) . ?
C6_6^a H6_6^a 0.9300 . ?
N1_6^b C2_6^b 1.335(16) . ?
N1_6^b C6_6^b 1.335(14) . ?
C2_6^b C3_6^b 1.366(19) . ?
C2_6^b H2A_6^b 0.9300 . ?
C3_6^b C4_6^b 1.385(15) . ?
C3_6^b H3A_6^b 0.9300 . ?
C4_6^b C5_6^b 1.389(14) . ?
C4_6^b H4A_6^b 0.9300 . ?
C5_6^b C6_6^b 1.389(13) . ?
C5_6^b C7_6^b 1.435(11) . ?
C6_6^b H6A_6^b 0.9300 . ?
B1_7 F2_7^a 1.19(3) . ?
B1_7 F5_7^b 1.29(3) . ?
B1_7 F3_7^b 1.35(3) . ?
B1_7 F3_7^a 1.35(4) . ?
B1_7 F5_7^a 1.38(3) . ?
B1_7 F2_7^b 1.38(3) . ?
B1_7 F4_7^a 1.44(3) . ?
B1_7 F4_7^b 1.45(3) . ?
B1_8 F5_8^c 1.28(4) . ?
B1_8 F4_8^a 1.33(4) . ?
B1_8 F2_8^d 1.36(4) . ?
B1_8 F4_8^b 1.34(4) . ?
B1_8 F4_8^c 1.37(4) . ?
B1_8 F5_8^d 1.35(4) . ?
B1_8 F5_8^a 1.37(4) . ?
B1_8 F3_8^b 1.40(4) . ?
B1_8 F3_8^d 1.38(4) . ?
B1_8 F2_8^a 1.39(4) . ?
B1_8 F2_8^c 1.38(4) . ?
B1_8 F4_8^d 1.41(4) . ?
B1_10^a F5_10^a 1.30(4) . ?
B1_10^a F2_10^a 1.34(4) . ?
B1_10^a F4_10^a 1.35(3) . ?
B1_10^a F3_10^a 1.37(3) . ?
C1_11^a Cl4_11^a 1.62(3) . ?
C1_11^a Cl3_11^a 1.72(3) . ?
C1_11^a Cl2_11^a 1.79(3) . ?
C1_11^a H1_11^a 0.9800 . ?
C1_11^b Cl4_11^b 1.73(4) . ?
C1_11^b Cl2_11^b 1.73(4) . ?
C1_11^b Cl3_11^b 1.76(4) . ?
C1_11^b H1A_11^b 0.9800 . ?
B1_9 F2_9^b 1.32(3) . ?
B1_9 F2_9^a 1.37(4) . ?
B1_9 F3_9 1.39(3) . ?
B1_9 F5_9^a 1.43(3) . ?
B1_9 F5_9^b 1.42(4) . ?
B1_9 F4_9 1.46(3) . ?
C1_1 Cl2_1 1.68(3) . ?
C1_1 Cl3_1 1.71(3) . ?
C1_1 Cl4_1 1.73(3) . ?
C1_1 H1_1 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
N26_3 Pd01 N26_6 88.9(4) . . ?
N26_3 Pd01 N26_4 90.2(4) . . ?
N26_6 Pd01 N26_4 177.1(5) . . ?
N26_3 Pd01 N26_5 177.4(5) . . ?
N26_6 Pd01 N26_5 88.4(4) . . ?
N26_4 Pd01 N26_5 92.5(4) . . ?
N1_6^b Pd2 N1_5^b 88.3(10) . . ?
N1_6^b Pd2 N1_3^b 80.2(18) . . ?
N1_5^b Pd2 N1_3^b 166.1(15) . . ?
N1_3^a Pd2 N1_4^a 77.0(17) . . ?
N1_6^b Pd2 N1_4^b 168.5(15) . . ?
N1_5^b Pd2 N1_4^b 84.8(14) . . ?
N1_3^b Pd2 N1_4^b 108(2) . . ?
N1_3^a Pd2 N1_6^a 98(2) . . ?
N1_4^a Pd2 N1_6^a 174(2) . . ?
Cl2_2^b C1_2^b Cl3_2^b 121.1(16) . . ?
Cl2_2^b C1_2^b Cl4_2^b 111.0(12) . . ?
Cl3_2^b C1_2^b Cl4_2^b 113.0(15) . . ?
Cl2_2^b C1_2^b H1_2^b 103.0 . . ?
Cl3_2^b C1_2^b H1_2^b 103.0 . . ?
Cl4_2^b C1_2^b H1_2^b 103.0 . . ?
C7_3^b C8_3 C9_3 173(3) . . ?
C7_3^a C8_3 C9_3 169(2) . . ?
C10_3 C9_3 C13_3 104.5(10) . . ?
C10_3 C9_3 C8_3 127.0(14) . . ?
C13_3 C9_3 C8_3 128.4(15) . . ?
N11_3 C10_3 C9_3 105.8(11) . . ?
N11_3 C10_3 H10_3 127.1 . . ?
C9_3 C10_3 H10_3 127.1 . . ?
C10_3 N11_3 N12_3 113.5(11) . . ?
C10_3 N11_3 C14_3 125.6(13) . . ?
N12_3 N11_3 C14_3 120.4(12) . . ?
C13_3 N12_3 N11_3 104.1(9) . . ?
N12_3 C13_3 C9_3 112.2(10) . . ?
N12_3 C13_3 H13_3 123.9 . . ?
C9_3 C13_3 H13_3 123.9 . . ?
N15_3 C14_3 N11_3 109.0(11) . . ?
N15_3 C14_3 H14A_3 109.9 . . ?
N11_3 C14_3 H14A_3 109.9 . . ?
N15_3 C14_3 H14B_3 109.9 . . ?
N11_3 C14_3 H14B_3 109.9 . . ?
H14A_3 C14_3 H14B_3 108.3 . . ?
C19_3 N15_3 N16_3 112.1(9) . . ?
C19_3 N15_3 C14_3 128.0(10) . . ?
N16_3 N15_3 C14_3 119.9(10) . . ?
C17_3 N16_3 N15_3 103.9(8) . . ?
N16_3 C17_3 C18_3 112.8(9) . . ?
N16_3 C17_3 H17_3 123.6 . . ?
C18_3 C17_3 H17_3 123.6 . . ?
C19_3 C18_3 C17_3 104.0(8) . . ?
C19_3 C18_3 C20_3 129.2(10) . . ?
C17_3 C18_3 C20_3 126.7(10) . . ?
N15_3 C19_3 C18_3 107.2(9) . . ?
N15_3 C19_3 H19_3 126.4 . . ?
C18_3 C19_3 H19_3 126.4 . . ?
C21_3 C20_3 C18_3 173.5(13) . . ?
C20_3 C21_3 C22_3 172.9(13) . . ?
C23_3 C22_3 C27_3 116.9(8) . . ?
C23_3 C22_3 C21_3 125.0(9) . . ?
C27_3 C22_3 C21_3 118.1(9) . . ?
C22_3 C23_3 C24_3 119.6(9) . . ?
C22_3 C23_3 H23_3 120.2 . . ?
C24_3 C23_3 H23_3 120.2 . . ?
C25_3 C24_3 C23_3 119.2(10) . . ?
C25_3 C24_3 H24_3 120.4 . . ?
C23_3 C24_3 H24_3 120.4 . . ?
N26_3 C25_3 C24_3 123.0(10) . . ?
N26_3 C25_3 H25_3 118.5 . . ?
C24_3 C25_3 H25_3 118.5 . . ?
C27_3 N26_3 C25_3 117.6(9) . . ?
C27_3 N26_3 Pd01 118.9(7) . . ?
C25_3 N26_3 Pd01 123.5(7) . . ?
N26_3 C27_3 C22_3 123.7(9) . . ?
N26_3 C27_3 H27_3 118.1 . . ?
C22_3 C27_3 H27_3 118.1 . . ?
C2_3^a N1_3^a C6_3^a 120.2(15) . . ?
C2_3^a N1_3^a Pd2 116.1(14) . . ?
C6_3^a N1_3^a Pd2 122.8(14) . . ?
N1_3^a C2_3^a C3_3^a 122.8(16) . . ?
N1_3^a C2_3^a H2_3^a 118.6 . . ?
C3_3^a C2_3^a H2_3^a 118.6 . . ?
C4_3^a C3_3^a C2_3^a 117.3(16) . . ?
C4_3^a C3_3^a H3_3^a 121.3 . . ?
C2_3^a C3_3^a H3_3^a 121.3 . . ?
C3_3^a C4_3^a C5_3^a 120.9(15) . . ?
C3_3^a C4_3^a H4_3^a 119.5 . . ?
C5_3^a C4_3^a H4_3^a 119.5 . . ?
C4_3^a C5_3^a C6_3^a 117.5(12) . . ?
C4_3^a C5_3^a C7_3^a 120.5(16) . . ?
C6_3^a C5_3^a C7_3^a 121.9(16) . . ?
N1_3^a C6_3^a C5_3^a 121.1(13) . . ?
N1_3^a C6_3^a H6_3^a 119.5 . . ?
C5_3^a C6_3^a H6_3^a 119.5 . . ?
C8_3 C7_3^a C5_3^a 173(3) . . ?
C2_3^b N1_3^b C6_3^b 118.3(18) . . ?
C2_3^b N1_3^b Pd2 121(2) . . ?
C6_3^b N1_3^b Pd2 118(2) . . ?
N1_3^b C2_3^b C3_3^b 123.8(18) . . ?
N1_3^b C2_3^b H2A_3^b 118.1 . . ?
C3_3^b C2_3^b H2A_3^b 118.1 . . ?
C2_3^b C3_3^b C4_3^b 118.1(18) . . ?
C2_3^b C3_3^b H3A_3^b 120.9 . . ?
C4_3^b C3_3^b H3A_3^b 120.9 . . ?
C3_3^b C4_3^b C5_3^b 119.2(16) . . ?
C3_3^b C4_3^b H4A_3^b 120.4 . . ?
C5_3^b C4_3^b H4A_3^b 120.4 . . ?
C4_3^b C5_3^b C6_3^b 118.3(14) . . ?
C4_3^b C5_3^b C7_3^b 120.7(19) . . ?
C6_3^b C5_3^b C7_3^b 121.0(19) . . ?
N1_3^b C6_3^b C5_3^b 122.2(16) . . ?
N1_3^b C6_3^b H6A_3^b 118.9 . . ?
C5_3^b C6_3^b H6A_3^b 118.9 . . ?
C8_3 C7_3^b C5_3^b 176(4) . . ?
C7_4^a C8_4 C9_4 175(3) . . ?
C7_4^b C8_4 C9_4 170(3) . . ?
C10_4 C9_4 C13_4 104.7(10) . . ?
C10_4 C9_4 C8_4 131.2(16) . . ?
C13_4 C9_4 C8_4 124.1(16) . . ?
N11_4 C10_4 C9_4 106.3(12) . . ?
N11_4 C10_4 H10_4 126.8 . . ?
C9_4 C10_4 H10_4 126.8 . . ?
C10_4 N11_4 N12_4 113.1(11) . . ?
C10_4 N11_4 C14_4 127.6(13) . . ?
N12_4 N11_4 C14_4 119.3(12) . . ?
C13_4 N12_4 N11_4 104.0(9) . . ?
N12_4 C13_4 C9_4 111.9(10) . . ?
N12_4 C13_4 H13_4 124.1 . . ?
C9_4 C13_4 H13_4 124.1 . . ?
N15_4 C14_4 N11_4 112.8(11) . . ?
N15_4 C14_4 H14A_4 109.0 . . ?
N11_4 C14_4 H14A_4 109.0 . . ?
N15_4 C14_4 H14B_4 109.0 . . ?
N11_4 C14_4 H14B_4 109.0 . . ?
H14A_4 C14_4 H14B_4 107.8 . . ?
C19_4 N15_4 N16_4 112.7(10) . . ?
C19_4 N15_4 C14_4 126.0(11) . . ?
N16_4 N15_4 C14_4 121.3(11) . . ?
C17_4 N16_4 N15_4 105.1(9) . . ?
N16_4 C17_4 C18_4 113.1(9) . . ?
N16_4 C17_4 H17_4 123.5 . . ?
C18_4 C17_4 H17_4 123.5 . . ?
C17_4 C18_4 C19_4 102.8(9) . . ?
C17_4 C18_4 C20_4 131.3(11) . . ?
C19_4 C18_4 C20_4 125.9(10) . . ?
N15_4 C19_4 C18_4 106.2(9) . . ?
N15_4 C19_4 H19_4 126.9 . . ?
C18_4 C19_4 H19_4 126.9 . . ?
C21_4 C20_4 C18_4 178.0(16) . . ?
C20_4 C21_4 C22_4 174.8(13) . . ?
C27_4 C22_4 C23_4 116.6(9) . . ?
C27_4 C22_4 C21_4 120.8(9) . . ?
C23_4 C22_4 C21_4 122.5(10) . . ?
C24_4 C23_4 C22_4 118.5(11) . . ?
C24_4 C23_4 H23_4 120.8 . . ?
C22_4 C23_4 H23_4 120.8 . . ?
C25_4 C24_4 C23_4 121.1(12) . . ?
C25_4 C24_4 H24_4 119.5 . . ?
C23_4 C24_4 H24_4 119.5 . . ?
N26_4 C25_4 C24_4 121.2(12) . . ?
N26_4 C25_4 H25_4 119.4 . . ?
C24_4 C25_4 H25_4 119.4 . . ?
C27_4 N26_4 C25_4 118.0(10) . . ?
C27_4 N26_4 Pd01 119.8(7) . . ?
C25_4 N26_4 Pd01 122.1(9) . . ?
N26_4 C27_4 C22_4 124.4(9) . . ?
N26_4 C27_4 H27_4 117.8 . . ?
C22_4 C27_4 H27_4 117.8 . . ?
C6_4^a N1_4^a C2_4^a 119.6(17) . . ?
C6_4^a N1_4^a Pd2 118(2) . . ?
C2_4^a N1_4^a Pd2 122(2) . . ?
N1_4^a C2_4^a C3_4^a 122.5(18) . . ?
N1_4^a C2_4^a H2_4^a 118.7 . . ?
C3_4^a C2_4^a H2_4^a 118.7 . . ?
C4_4^a C3_4^a C2_4^a 117.8(17) . . ?
C4_4^a C3_4^a H3_4^a 121.1 . . ?
C2_4^a C3_4^a H3_4^a 121.1 . . ?
C3_4^a C4_4^a C5_4^a 120.7(16) . . ?
C3_4^a C4_4^a H4_4^a 119.6 . . ?
C5_4^a C4_4^a H4_4^a 119.6 . . ?
C4_4^a C5_4^a C6_4^a 117.1(13) . . ?
C4_4^a C5_4^a C7_4^a 122.6(18) . . ?
C6_4^a C5_4^a C7_4^a 120.4(19) . . ?
N1_4^a C6_4^a C5_4^a 122.3(16) . . ?
N1_4^a C6_4^a H6_4^a 118.9 . . ?
C5_4^a C6_4^a H6_4^a 118.9 . . ?
C8_4 C7_4^a C5_4^a 174(4) . . ?
C6_4^b N1_4^b C2_4^b 118.2(18) . . ?
C6_4^b N1_4^b Pd2 119(2) . . ?
C2_4^b N1_4^b Pd2 123(2) . . ?
N1_4^b C2_4^b C3_4^b 124.2(18) . . ?
N1_4^b C2_4^b H2A_4^b 117.9 . . ?
C3_4^b C2_4^b H2A_4^b 117.9 . . ?
C2_4^b C3_4^b C4_4^b 117.6(18) . . ?
C2_4^b C3_4^b H3A_4^b 121.2 . . ?
C4_4^b C3_4^b H3A_4^b 121.2 . . ?
C3_4^b C4_4^b C5_4^b 119.8(16) . . ?
C3_4^b C4_4^b H4A_4^b 120.1 . . ?
C5_4^b C4_4^b H4A_4^b 120.1 . . ?
C4_4^b C5_4^b C6_4^b 117.9(13) . . ?
C4_4^b C5_4^b C7_4^b 121.7(18) . . ?
C6_4^b C5_4^b C7_4^b 120.1(19) . . ?
N1_4^b C6_4^b C5_4^b 122.3(16) . . ?
N1_4^b C6_4^b H6A_4^b 118.9 . . ?
C5_4^b C6_4^b H6A_4^b 118.9 . . ?
C8_4 C7_4^b C5_4^b 174(4) . . ?
C7_5^b C8_5 C9_5 177(2) . . ?
C7_5^a C8_5 C9_5 168(3) . . ?
C10_5 C9_5 C13_5 103.9(8) . . ?
C10_5 C9_5 C8_5 130.4(12) . . ?
C13_5 C9_5 C8_5 125.6(12) . . ?
N11_5 C10_5 C9_5 107.8(10) . . ?
N11_5 C10_5 H10_5 126.1 . . ?
C9_5 C10_5 H10_5 126.1 . . ?
C10_5 N11_5 N12_5 112.3(9) . . ?
C10_5 N11_5 C14_5 129.7(10) . . ?
N12_5 N11_5 C14_5 118.0(9) . . ?
C13_5 N12_5 N11_5 103.4(8) . . ?
N12_5 C13_5 C9_5 112.4(9) . . ?
N12_5 C13_5 H13_5 123.8 . . ?
C9_5 C13_5 H13_5 123.8 . . ?
N11_5 C14_5 N15_5 111.0(10) . . ?
N11_5 C14_5 H14A_5 109.4 . . ?
N15_5 C14_5 H14A_5 109.4 . . ?
N11_5 C14_5 H14B_5 109.4 . . ?
N15_5 C14_5 H14B_5 109.4 . . ?
H14A_5 C14_5 H14B_5 108.0 . . ?
C19_5 N15_5 N16_5 112.7(8) . . ?
C19_5 N15_5 C14_5 127.0(9) . . ?
N16_5 N15_5 C14_5 120.0(9) . . ?
C17_5 N16_5 N15_5 104.7(7) . . ?
N16_5 C17_5 C18_5 112.9(8) . . ?
N16_5 C17_5 H17_5 123.6 . . ?
C18_5 C17_5 H17_5 123.6 . . ?
C17_5 C18_5 C19_5 103.5(7) . . ?
C17_5 C18_5 C20_5 130.5(10) . . ?
C19_5 C18_5 C20_5 126.0(9) . . ?
N15_5 C19_5 C18_5 106.2(8) . . ?
N15_5 C19_5 H19_5 126.9 . . ?
C18_5 C19_5 H19_5 126.9 . . ?
C21_5 C20_5 C18_5 172.9(14) . . ?
C20_5 C21_5 C22_5 178.7(12) . . ?
C23_5 C22_5 C27_5 117.2(8) . . ?
C23_5 C22_5 C21_5 123.3(8) . . ?
C27_5 C22_5 C21_5 119.4(9) . . ?
C24_5 C23_5 C22_5 120.7(9) . . ?
C24_5 C23_5 H23_5 119.6 . . ?
C22_5 C23_5 H23_5 119.6 . . ?
C23_5 C24_5 C25_5 118.6(10) . . ?
C23_5 C24_5 H24_5 120.7 . . ?
C25_5 C24_5 H24_5 120.7 . . ?
N26_5 C25_5 C24_5 122.2(10) . . ?
N26_5 C25_5 H25_5 118.9 . . ?
C24_5 C25_5 H25_5 118.9 . . ?
C25_5 N26_5 C27_5 119.6(9) . . ?
C25_5 N26_5 Pd01 120.6(7) . . ?
C27_5 N26_5 Pd01 119.7(7) . . ?
N26_5 C27_5 C22_5 121.5(9) . . ?
N26_5 C27_5 H27_5 119.2 . . ?
C22_5 C27_5 H27_5 119.2 . . ?
C2_5^a N1_5^a C6_5^a 117.6(19) . . ?
N1_5^a C2_5^a C3_5^a 124(2) . . ?
N1_5^a C2_5^a H2_5^a 118.0 . . ?
C3_5^a C2_5^a H2_5^a 118.0 . . ?
C2_5^a C3_5^a C4_5^a 118.1(19) . . ?
C2_5^a C3_5^a H3_5^a 121.0 . . ?
C4_5^a C3_5^a H3_5^a 120.9 . . ?
C3_5^a C4_5^a C5_5^a 119.3(17) . . ?
C3_5^a C4_5^a H4_5^a 120.4 . . ?
C5_5^a C4_5^a H4_5^a 120.4 . . ?
C4_5^a C5_5^a C6_5^a 117.7(14) . . ?
C4_5^a C5_5^a C7_5^a 121(2) . . ?
C6_5^a C5_5^a C7_5^a 121(2) . . ?
N1_5^a C6_5^a C5_5^a 123.3(17) . . ?
N1_5^a C6_5^a H6_5^a 118.4 . . ?
C5_5^a C6_5^a H6_5^a 118.4 . . ?
C8_5 C7_5^a C5_5^a 168(5) . . ?
C6_5^b N1_5^b C2_5^b 115.8(12) . . ?
C6_5^b N1_5^b Pd2 121.0(9) . . ?
C2_5^b N1_5^b Pd2 123.1(10) . . ?
N1_5^b C2_5^b C3_5^b 124.1(13) . . ?
N1_5^b C2_5^b H2A_5^b 117.9 . . ?
C3_5^b C2_5^b H2A_5^b 117.9 . . ?
C2_5^b C3_5^b C4_5^b 119.5(13) . . ?
C2_5^b C3_5^b H3A_5^b 120.2 . . ?
C4_5^b C3_5^b H3A_5^b 120.2 . . ?
C3_5^b C4_5^b C5_5^b 117.6(13) . . ?
C3_5^b C4_5^b H4A_5^b 121.2 . . ?
C5_5^b C4_5^b H4A_5^b 121.2 . . ?
C6_5^b C5_5^b C4_5^b 117.5(10) . . ?
C6_5^b C5_5^b C7_5^b 118.8(12) . . ?
C4_5^b C5_5^b C7_5^b 123.7(12) . . ?
N1_5^b C6_5^b C5_5^b 125.2(12) . . ?
N1_5^b C6_5^b H6A_5^b 117.4 . . ?
C5_5^b C6_5^b H6A_5^b 117.4 . . ?
C8_5 C7_5^b C5_5^b 167.0(18) . . ?
C7_6^a C8_6 C9_6 172(4) . . ?
C7_6^b C8_6 C9_6 175(2) . . ?
C10_6 C9_6 C13_6 104.2(9) . . ?
C10_6 C9_6 C8_6 128.6(11) . . ?
C13_6 C9_6 C8_6 127.1(12) . . ?
N11_6 C10_6 C9_6 106.9(9) . . ?
N11_6 C10_6 H10_6 126.6 . . ?
C9_6 C10_6 H10_6 126.6 . . ?
C10_6 N11_6 N12_6 111.6(9) . . ?
C10_6 N11_6 C14_6 129.2(10) . . ?
N12_6 N11_6 C14_6 119.0(10) . . ?
C13_6 N12_6 N11_6 104.5(8) . . ?
N12_6 C13_6 C9_6 112.7(9) . . ?
N12_6 C13_6 H13_6 123.7 . . ?
C9_6 C13_6 H13_6 123.7 . . ?
N15_6 C14_6 N11_6 111.5(10) . . ?
N15_6 C14_6 H14A_6 109.3 . . ?
N11_6 C14_6 H14A_6 109.3 . . ?
N15_6 C14_6 H14B_6 109.3 . . ?
N11_6 C14_6 H14B_6 109.3 . . ?
H14A_6 C14_6 H14B_6 108.0 . . ?
C19_6 N15_6 N16_6 112.5(9) . . ?
C19_6 N15_6 C14_6 128.7(10) . . ?
N16_6 N15_6 C14_6 118.8(10) . . ?
C17_6 N16_6 N15_6 104.2(8) . . ?
N16_6 C17_6 C18_6 111.9(9) . . ?
N16_6 C17_6 H17_6 124.0 . . ?
C18_6 C17_6 H17_6 124.0 . . ?
C19_6 C18_6 C17_6 104.4(9) . . ?
C19_6 C18_6 C20_6 130.6(10) . . ?
C17_6 C18_6 C20_6 125.0(10) . . ?
N15_6 C19_6 C18_6 107.0(9) . . ?
N15_6 C19_6 H19_6 126.5 . . ?
C18_6 C19_6 H19_6 126.5 . . ?
C21_6 C20_6 C18_6 177.1(14) . . ?
C20_6 C21_6 C22_6 170.3(13) . . ?
C23_6 C22_6 C27_6 118.1(9) . . ?
C23_6 C22_6 C21_6 124.1(10) . . ?
C27_6 C22_6 C21_6 117.8(9) . . ?
C22_6 C23_6 C24_6 121.0(11) . . ?
C22_6 C23_6 H23_6 119.5 . . ?
C24_6 C23_6 H23_6 119.5 . . ?
C23_6 C24_6 C25_6 116.0(11) . . ?
C23_6 C24_6 H24_6 122.0 . . ?
C25_6 C24_6 H24_6 122.0 . . ?
N26_6 C25_6 C24_6 125.1(12) . . ?
N26_6 C25_6 H25_6 117.5 . . ?
C24_6 C25_6 H25_6 117.5 . . ?
C25_6 N26_6 C27_6 117.8(11) . . ?
C25_6 N26_6 Pd01 123.4(9) . . ?
C27_6 N26_6 Pd01 118.8(8) . . ?
N26_6 C27_6 C22_6 122.0(10) . . ?
N26_6 C27_6 H27_6 119.0 . . ?
C22_6 C27_6 H27_6 119.0 . . ?
C2_6^a N1_6^a C6_6^a 117.1(18) . . ?
C2_6^a N1_6^a Pd2 133(3) . . ?
C6_6^a N1_6^a Pd2 110(3) . . ?
N1_6^a C2_6^a C3_6^a 124.3(18) . . ?
N1_6^a C2_6^a H2_6^a 117.9 . . ?
C3_6^a C2_6^a H2_6^a 117.9 . . ?
C2_6^a C3_6^a C4_6^a 118.0(18) . . ?
C2_6^a C3_6^a H3_6^a 121.0 . . ?
C4_6^a C3_6^a H3_6^a 121.0 . . ?
C3_6^a C4_6^a C5_6^a 119.1(17) . . ?
C3_6^a C4_6^a H4_6^a 120.5 . . ?
C5_6^a C4_6^a H4_6^a 120.5 . . ?
C4_6^a C5_6^a C6_6^a 118.0(14) . . ?
C4_6^a C5_6^a C7_6^a 120.6(19) . . ?
C6_6^a C5_6^a C7_6^a 121(2) . . ?
N1_6^a C6_6^a C5_6^a 123.4(16) . . ?
N1_6^a C6_6^a H6_6^a 118.3 . . ?
C5_6^a C6_6^a H6_6^a 118.3 . . ?
C8_6 C7_6^a C5_6^a 170(5) . . ?
C2_6^b N1_6^b C6_6^b 118.0(15) . . ?
C2_6^b N1_6^b Pd2 116.9(17) . . ?
C6_6^b N1_6^b Pd2 124.7(17) . . ?
N1_6^b C2_6^b C3_6^b 123.9(16) . . ?
N1_6^b C2_6^b H2A_6^b 118.1 . . ?
C3_6^b C2_6^b H2A_6^b 118.1 . . ?
C2_6^b C3_6^b C4_6^b 117.5(16) . . ?
C2_6^b C3_6^b H3A_6^b 121.3 . . ?
C4_6^b C3_6^b H3A_6^b 121.3 . . ?
C3_6^b C4_6^b C5_6^b 120.3(15) . . ?
C3_6^b C4_6^b H4A_6^b 119.9 . . ?
C5_6^b C4_6^b H4A_6^b 119.9 . . ?
C6_6^b C5_6^b C4_6^b 117.3(12) . . ?
C6_6^b C5_6^b C7_6^b 121.8(15) . . ?
C4_6^b C5_6^b C7_6^b 120.8(15) . . ?
N1_6^b C6_6^b C5_6^b 122.8(14) . . ?
N1_6^b C6_6^b H6A_6^b 118.6 . . ?
C5_6^b C6_6^b H6A_6^b 118.6 . . ?
C8_6 C7_6^b C5_6^b 171(3) . . ?
F5_7^b B1_7 F3_7^b 113(2) . . ?
F2_7^a B1_7 F3_7^a 104(3) . . ?
F2_7^a B1_7 F5_7^a 120(2) . . ?
F3_7^a B1_7 F5_7^a 110(4) . . ?
F5_7^b B1_7 F2_7^b 118(2) . . ?
F3_7^b B1_7 F2_7^b 106(3) . . ?
F2_7^a B1_7 F4_7^a 111(3) . . ?
F3_7^a B1_7 F4_7^a 105(3) . . ?
F5_7^a B1_7 F4_7^a 107(3) . . ?
F5_7^b B1_7 F4_7^b 121(3) . . ?
F3_7^b B1_7 F4_7^b 84(3) . . ?
F2_7^b B1_7 F4_7^b 110(3) . . ?
F5_8^c B1_8 F4_8^c 114(4) . . ?
F2_8^d B1_8 F5_8^d 113(5) . . ?
F4_8^a B1_8 F5_8^a 123(5) . . ?
F4_8^b B1_8 F3_8^b 116(5) . . ?
F2_8^d B1_8 F3_8^d 117(4) . . ?
F5_8^d B1_8 F3_8^d 119(5) . . ?
F4_8^a B1_8 F2_8^a 110(4) . . ?
F5_8^a B1_8 F2_8^a 112(4) . . ?
F5_8^c B1_8 F2_8^c 112(5) . . ?
F4_8^c B1_8 F2_8^c 110(4) . . ?
F2_8^d B1_8 F4_8^d 88(3) . . ?
F5_8^d B1_8 F4_8^d 113(5) . . ?
F3_8^d B1_8 F4_8^d 101(4) . . ?
F5_10^a B1_10^a F2_10^a 118(5) . . ?
F5_10^a B1_10^a F4_10^a 117(3) . . ?
F2_10^a B1_10^a F4_10^a 102(3) . . ?
F5_10^a B1_10^a F3_10^a 100(3) . . ?
F2_10^a B1_10^a F3_10^a 108(2) . . ?
F4_10^a B1_10^a F3_10^a 112(4) . . ?
Cl4_11^a C1_11^a Cl3_11^a 119(2) . . ?
Cl4_11^a C1_11^a Cl2_11^a 120(2) . . ?
Cl3_11^a C1_11^a Cl2_11^a 107.6(17) . . ?
Cl4_11^a C1_11^a H1_11^a 102.2 . . ?
Cl3_11^a C1_11^a H1_11^a 102.2 . . ?
Cl2_11^a C1_11^a H1_11^a 102.2 . . ?
Cl4_11^b C1_11^b Cl2_11^b 111(4) . . ?
Cl4_11^b C1_11^b Cl3_11^b 107(4) . . ?
Cl2_11^b C1_11^b Cl3_11^b 92(3) . . ?
Cl4_11^b C1_11^b H1A_11^b 114.9 . . ?
Cl2_11^b C1_11^b H1A_11^b 114.9 . . ?
Cl3_11^b C1_11^b H1A_11^b 114.9 . . ?
F2_9^b B1_9 F3_9 121(4) . . ?
F2_9^a B1_9 F3_9 94(3) . . ?
F2_9^a B1_9 F5_9^a 114(3) . . ?
F3_9 B1_9 F5_9^a 126(4) . . ?
F2_9^b B1_9 F5_9^b 119(4) . . ?
F3_9 B1_9 F5_9^b 98(4) . . ?
F2_9^b B1_9 F4_9 106(3) . . ?
F2_9^a B1_9 F4_9 114(3) . . ?
F3_9 B1_9 F4_9 116(2) . . ?
F5_9^a B1_9 F4_9 94(3) . . ?
F5_9^b B1_9 F4_9 94(3) . . ?
Cl2_1 C1_1 Cl3_1 109.9(18) . . ?
Cl2_1 C1_1 Cl4_1 116(2) . . ?
Cl3_1 C1_1 Cl4_1 112(2) . . ?
Cl2_1 C1_1 H1_1 105.9 . . ?
Cl3_1 C1_1 H1_1 105.9 . . ?
Cl4_1 C1_1 H1_1 105.9 . . ?

_refine_diff_density_max         1.693
_refine_diff_density_min         -0.592
_refine_diff_density_rms         0.087



loop_
_shelx_include_file_name
_shelx_include_file
_shelx_include_file_checksum
GRAde-LIG.dfix
;
REM Produced by Grade Web Server http://grade.globalphasing.org
REM --------- service provided by Global Phasing Ltd. ---------
REM
REM GEN: Generated by GRADE 1.2.13 (August 12 2017)
REM GEN: from mol2 file
REM GEN: using MOGUL 1.8.0(224370), CSD as540be, with quantum mechanics RM1
REM Compound InChI IRUNNIJZVVSGGV-UHFFFAOYSA-N
REM Compound full name ligand
REM
REM Number of restraints found:
REM Bond lengths
REM     lengths/sigmas set by mogul                28
REM     bonds to hydrogen set to neutron values    14
REM     bonds lengths set by partial QM             2
REM Bond Angles
REM     angles/sigmas set by mogul                 28
REM     non-H angles set by partial QM             11
REM     H bond angles set by partial QM            29
REM Trigonal planes (atoms bonded to 3 others that are held flat)
REM     trigonal atoms from 3 mogul bond angles     2
REM     atoms NOT trigonal from 3 mogul angles      0
REM     trigonal atoms from partial QM             16
REM     atoms not trigonal from partial QM          0
REM Torsions and 1-4 planes
REM     bonds where mogul states cis/trans          0
REM     bonds mogul indicates flat                  0
REM     bonds mogul indicates 3-fold staggered      0
REM     bonds mogul indicates not flat              0
REM     in flat 5/6 membered rings after PQM       22
REM     other flat bonds after partial QM           6
REM     sp3-sp3 set 3-fold staggered by QM          0
REM     All other torsions (unrestrained)           2
REM Total charge set to 0
REM Bonds defined by QM have a sigma set to 0.030 Angs
REM Angles defined by QM have a sigma set to 3.0 degrees

REM grade-cif2shelx output
REM Version: 0.0.5 <Dec 20 2013>
REM grade-cif2shelx extracts restraints from a grade CIF file
REM and translates them into SHELX syntax.
REM authors Oliver Smart and Julian Holstein.

REM bonds:
DFIX_LIG 1.333 0.012 C2 N1
DFIX_LIG 1.335 0.011 C6 N1
DFIX_LIG 1.379 0.015 C2 C3
DFIX_LIG 1.384 0.011 C3 C4
DFIX_LIG 1.393 0.011 C4 C5
DFIX_LIG 1.396 0.010 C5 C6
DFIX_LIG 1.436 0.009 C5 C7
DFIX_LIG 1.197 0.010 C7 C8
DFIX_LIG 1.430 0.008 C8 C9
DFIX_LIG 1.408 0.030 C10 C9
DFIX_LIG 1.403 0.007 C13 C9
DFIX_LIG 1.341 0.011 C10 N11
DFIX_LIG 1.356 0.008 N11 N12
DFIX_LIG 1.460 0.023 C14 N11
DFIX_LIG 1.323 0.010 C13 N12
DFIX_LIG 1.460 0.023 C14 N15
DFIX_LIG 1.356 0.008 N15 N16
DFIX_LIG 1.341 0.011 C19 N15
DFIX_LIG 1.323 0.010 C17 N16
DFIX_LIG 1.403 0.007 C17 C18
DFIX_LIG 1.408 0.030 C18 C19
DFIX_LIG 1.430 0.008 C18 C20
DFIX_LIG 1.197 0.010 C20 C21
DFIX_LIG 1.436 0.009 C21 C22
DFIX_LIG 1.393 0.011 C22 C23
DFIX_LIG 1.396 0.010 C22 C27
DFIX_LIG 1.384 0.011 C23 C24
DFIX_LIG 1.379 0.015 C24 C25
DFIX_LIG 1.333 0.012 C25 N26
DFIX_LIG 1.335 0.011 C27 N26

REM angles SHELX uses 1,3 distance restraints for angles,
REM these are derived by trig from the grade angle and two bond lengths:
REM C2 N1 C6 ang=116.9,1.0 b12=1.333,0.012 b23=1.335,0.011
DANG_LIG 2.274 0.018 C2 C6
REM C3 C2 N1 ang=123.3,0.8 b12=1.379,0.015 b23=1.333,0.012
DANG_LIG 2.387 0.019 C3 N1
REM C2 C3 C4 ang=118.9,0.8 b12=1.379,0.015 b23=1.384,0.011
DANG_LIG 2.379 0.019 C2 C4
REM C3 C4 C5 ang=120.1,1.0 b12=1.384,0.011 b23=1.393,0.011
DANG_LIG 2.406 0.018 C3 C5
REM C4 C5 C6 ang=117.7,0.7 b12=1.393,0.011 b23=1.396,0.010
DANG_LIG 2.387 0.015 C4 C6
REM C4 C5 C7 ang=120.6,1.1 b12=1.393,0.011 b23=1.436,0.009
DANG_LIG 2.457 0.018 C4 C7
REM C6 C5 C7 ang=121.0,1.4 b12=1.396,0.010 b23=1.436,0.009
DANG_LIG 2.465 0.021 C6 C7
REM C5 C6 N1 ang=123.6,0.6 b12=1.396,0.010 b23=1.335,0.011
DANG_LIG 2.407 0.015 C5 N1
REM C5 C7 C8 ang=177.1,1.9 b12=1.436,0.009 b23=1.197,0.010
DANG_LIG 2.632 0.013 C5 C8
REM C7 C8 C9 ang=177.0,3.0 b12=1.197,0.010 b23=1.430,0.008
DANG_LIG 2.626 0.013 C7 C9
REM C10 C9 C8 ang=128.4,3.0 b12=1.408,0.030 b23=1.430,0.008
DANG_LIG 2.555 0.043 C10 C8
REM C13 C9 C8 ang=128.0,3.0 b12=1.403,0.007 b23=1.430,0.008
DANG_LIG 2.546 0.034 C13 C8
REM C10 C9 C13 ang=103.4,3.0 b12=1.408,0.030 b23=1.403,0.007
DANG_LIG 2.206 0.052 C10 C13
REM C9 C10 N11 ang=106.7,0.4 b12=1.408,0.030 b23=1.341,0.011
DANG_LIG 2.206 0.027 C9 N11
REM C10 N11 N12 ang=112.4,0.6 b12=1.341,0.011 b23=1.356,0.008
DANG_LIG 2.241 0.014 C10 N12
REM C10 N11 C14 ang=126.5,3.0 b12=1.341,0.011 b23=1.460,0.023
DANG_LIG 2.502 0.040 C10 C14
REM C14 N11 N12 ang=120.6,1.5 b12=1.460,0.023 b23=1.356,0.008
DANG_LIG 2.447 0.028 C14 N12
REM C13 N12 N11 ang=104.6,0.4 b12=1.323,0.010 b23=1.356,0.008
DANG_LIG 2.120 0.012 C13 N11
REM C9 C13 N12 ang=112.8,0.6 b12=1.403,0.007 b23=1.323,0.010
DANG_LIG 2.271 0.013 C9 N12
REM N11 C14 N15 ang=112.5,3.0 b12=1.460,0.023 b23=1.460,0.023
DANG_LIG 2.428 0.050 N11 N15
REM C14 N15 N16 ang=120.6,1.5 b12=1.460,0.023 b23=1.356,0.008
DANG_LIG 2.447 0.028 C14 N16
REM C14 N15 C19 ang=126.7,3.0 b12=1.460,0.023 b23=1.341,0.011
DANG_LIG 2.504 0.040 C14 C19
REM C19 N15 N16 ang=112.4,0.6 b12=1.341,0.011 b23=1.356,0.008
DANG_LIG 2.241 0.014 C19 N16
REM C17 N16 N15 ang=104.6,0.4 b12=1.323,0.010 b23=1.356,0.008
DANG_LIG 2.120 0.012 C17 N15
REM C18 C17 N16 ang=112.8,0.6 b12=1.403,0.007 b23=1.323,0.010
DANG_LIG 2.271 0.013 C18 N16
REM C17 C18 C19 ang=103.4,3.0 b12=1.403,0.007 b23=1.408,0.030
DANG_LIG 2.206 0.052 C17 C19
REM C17 C18 C20 ang=127.9,3.0 b12=1.403,0.007 b23=1.430,0.008
DANG_LIG 2.545 0.034 C17 C20
REM C19 C18 C20 ang=128.4,3.0 b12=1.408,0.030 b23=1.430,0.008
DANG_LIG 2.555 0.043 C19 C20
REM C18 C19 N15 ang=106.7,0.4 b12=1.408,0.030 b23=1.341,0.011
DANG_LIG 2.206 0.027 C18 N15
REM C18 C20 C21 ang=177.0,3.0 b12=1.430,0.008 b23=1.197,0.010
DANG_LIG 2.626 0.013 C18 C21
REM C20 C21 C22 ang=177.1,1.9 b12=1.197,0.010 b23=1.436,0.009
DANG_LIG 2.632 0.013 C20 C22
REM C21 C22 C23 ang=120.6,1.1 b12=1.436,0.009 b23=1.393,0.011
DANG_LIG 2.457 0.018 C21 C23
REM C21 C22 C27 ang=121.0,1.4 b12=1.436,0.009 b23=1.396,0.010
DANG_LIG 2.465 0.021 C21 C27
REM C23 C22 C27 ang=117.7,0.7 b12=1.393,0.011 b23=1.396,0.010
DANG_LIG 2.387 0.015 C23 C27
REM C22 C23 C24 ang=120.1,1.0 b12=1.393,0.011 b23=1.384,0.011
DANG_LIG 2.406 0.018 C22 C24
REM C23 C24 C25 ang=118.9,0.8 b12=1.384,0.011 b23=1.379,0.015
DANG_LIG 2.379 0.019 C23 C25
REM C24 C25 N26 ang=123.3,0.8 b12=1.379,0.015 b23=1.333,0.012
DANG_LIG 2.387 0.019 C24 N26
REM C25 N26 C27 ang=116.9,1.0 b12=1.333,0.012 b23=1.335,0.011
DANG_LIG 2.274 0.018 C25 C27
REM C22 C27 N26 ang=123.6,0.6 b12=1.396,0.010 b23=1.335,0.011
DANG_LIG 2.407 0.015 C22 N26

REM planes:
REM plane csd-C22
FLAT_LIG C22 C21 C23 C27
REM plane csd-C5
FLAT_LIG C5 C4 C6 C7
REM plane qm-C18
FLAT_LIG C18 C17 C20 C19
REM plane qm-C9
FLAT_LIG C9 C8 C13 C10
REM plane qm-N11
FLAT_LIG N11 C10 N12 C14
REM plane qm-N15
FLAT_LIG N15 C14 N16 C19
REM plane qmf-01
FLAT_LIG C4 C5 C7 C8
REM plane qmf-02
FLAT_LIG C5 C7 C8 C9
REM plane qmf-03
FLAT_LIG C7 C8 C9 C13
REM plane qmf-04
FLAT_LIG C17 C18 C20 C21
REM plane qmf-05
FLAT_LIG C18 C20 C21 C22
REM plane qmf-06
FLAT_LIG C20 C21 C22 C23
REM plane ring5A-1
FLAT_LIG C9 C10 N11 N12
REM plane ring5A-2
FLAT_LIG C10 N11 N12 C13
REM plane ring5A-3
FLAT_LIG N11 N12 C13 C9
REM plane ring5A-4
FLAT_LIG N12 C13 C9 C10
REM plane ring5A-5
FLAT_LIG C13 C9 C10 N11
REM plane ring5B-1
FLAT_LIG N15 N16 C17 C18
REM plane ring5B-2
FLAT_LIG N16 C17 C18 C19
REM plane ring5B-3
FLAT_LIG C17 C18 C19 N15
REM plane ring5B-4
FLAT_LIG C18 C19 N15 N16
REM plane ring5B-5
FLAT_LIG C19 N15 N16 C17
REM plane ring6A-1
FLAT_LIG N1 C2 C3 C4
REM plane ring6A-2
FLAT_LIG C2 C3 C4 C5
REM plane ring6A-3
FLAT_LIG C3 C4 C5 C6
REM plane ring6A-4
FLAT_LIG C4 C5 C6 N1
REM plane ring6A-5
FLAT_LIG C5 C6 N1 C2
REM plane ring6A-6
FLAT_LIG C6 N1 C2 C3
REM plane ring6B-1
FLAT_LIG C22 C23 C24 C25
REM plane ring6B-2
FLAT_LIG C23 C24 C25 N26
REM plane ring6B-3
FLAT_LIG C24 C25 N26 C27
REM plane ring6B-4
FLAT_LIG C25 N26 C27 C22
REM plane ring6B-5
FLAT_LIG N26 C27 C22 C23
REM plane ring6B-6
FLAT_LIG C27 C22 C23 C24
;
79082
GRAde-BF4.dfix
;
REM Produced by Grade Web Server http://grade.globalphasing.org
REM --------- service provided by Global Phasing Ltd. ---------
REM
REM GEN: Generated by GRADE 1.2.13 (August 12 2017)
REM GEN: from mol2 file
REM GEN: using MOGUL 1.8.0(224370), CSD as540be, with quantum mechanics AM1
REM Compound InChI OADPYROAGNTBKO-UHFFFAOYSA-N
REM Compound full name anion
REM
REM Number of restraints found:
REM Bond lengths
REM     lengths/sigmas set by mogul                 4
REM     bonds to hydrogen set to neutron values     0
REM     bonds lengths set by partial QM             0
REM Bond Angles
REM     angles/sigmas set by mogul                  6
REM     non-H angles set by partial QM              0
REM     H bond angles set by partial QM             0
REM Trigonal planes (atoms bonded to 3 others that are held flat)
REM     trigonal atoms from 3 mogul bond angles     0
REM     atoms NOT trigonal from 3 mogul angles      0
REM     trigonal atoms from partial QM              0
REM     atoms not trigonal from partial QM          0
REM Torsions and 1-4 planes
REM     bonds where mogul states cis/trans          0
REM     bonds mogul indicates flat                  0
REM     bonds mogul indicates 3-fold staggered      0
REM     bonds mogul indicates not flat              0
REM     in flat 5/6 membered rings after PQM        0
REM     other flat bonds after partial QM           0
REM     sp3-sp3 set 3-fold staggered by QM          0
REM     All other torsions (unrestrained)           0
REM Total charge set to -1
REM Bonds defined by QM have a sigma set to 0.030 Angs
REM Angles defined by QM have a sigma set to 3.0 degrees

REM grade-cif2shelx output
REM Version: 0.0.5 <Dec 20 2013>
REM grade-cif2shelx extracts restraints from a grade CIF file
REM and translates them into SHELX syntax.
REM authors Oliver Smart and Julian Holstein.

REM bonds:
DFIX_BF4 1.375 0.032 B1 F2
DFIX_BF4 1.375 0.032 B1 F3
DFIX_BF4 1.375 0.032 B1 F4
DFIX_BF4 1.375 0.032 B1 F5

REM angles SHELX uses 1,3 distance restraints for angles,
REM these are derived by trig from the grade angle and two bond lengths:
REM F2 B1 F3 ang=109.5,5.0 b12=1.375,0.032 b23=1.375,0.032
DANG_BF4 2.246 0.078 F2 F3
REM F2 B1 F4 ang=109.5,5.0 b12=1.375,0.032 b23=1.375,0.032
DANG_BF4 2.246 0.078 F2 F4
REM F3 B1 F4 ang=109.5,5.0 b12=1.375,0.032 b23=1.375,0.032
DANG_BF4 2.246 0.078 F3 F4
REM F2 B1 F5 ang=109.5,5.0 b12=1.375,0.032 b23=1.375,0.032
DANG_BF4 2.246 0.078 F2 F5
REM F3 B1 F5 ang=109.5,5.0 b12=1.375,0.032 b23=1.375,0.032
DANG_BF4 2.246 0.078 F3 F5
REM F4 B1 F5 ang=109.5,5.0 b12=1.375,0.032 b23=1.375,0.032
DANG_BF4 2.246 0.078 F4 F5
;
65705
grade-CHL.dfix
;
REM Produced by Grade Web Server http://grade.globalphasing.org
REM --------- service provided by Global Phasing Ltd. ---------
REM
REM GEN: Generated by GRADE 1.2.19 (Nov 11 2019)
REM GEN: from mol2 file
REM GEN: using MOGUL 1.8.5(274361), CSD as541be, with quantum mechanics RM1
REM Compound InChI HEDRZPFGACZZDS-UHFFFAOYSA-N
REM Compound full name chloroform_
REM
REM Number of restraints found:
REM Bond lengths
REM     lengths/sigmas set by mogul                 0
REM     bonds to hydrogen set to neutron values     1
REM     bonds lengths set by partial QM             3
REM Bond Angles
REM     angles/sigmas set by mogul                  0
REM     non-H angles set by partial QM              3
REM     H bond angles set by partial QM             3
REM Trigonal planes (atoms bonded to 3 others that are held flat)
REM     trigonal atoms from 3 mogul bond angles     0
REM     atoms NOT trigonal from 3 mogul angles      0
REM     trigonal atoms from partial QM              0
REM     atoms not trigonal from partial QM          0
REM Torsions and 1-4 planes
REM     bonds where mogul states cis/trans          0
REM     bonds mogul indicates flat                  0
REM     bonds mogul indicates 3-fold staggered      0
REM     bonds mogul indicates not flat              0
REM     in flat 5/6 membered rings after PQM        0
REM     other flat bonds after partial QM           0
REM     sp3-sp3 set 3-fold staggered by QM          0
REM     All other torsions (unrestrained)           0
REM Total charge set to 0
REM Bonds defined by QM have a sigma set to 0.030 Angs
REM Angles defined by QM have a sigma set to 3.0 degrees

REM grade-cif2shelx output
REM Version: 0.0.5 <Dec 20 2013>
REM grade-cif2shelx extracts restraints from a grade CIF file
REM and translates them into SHELX syntax.
REM authors Oliver Smart and Julian Holstein.

REM bonds:
DFIX_CHL 1.776 0.030 C1 CL4
DFIX_CHL 1.776 0.030 C1 CL3
DFIX_CHL 1.776 0.030 C1 CL2

REM angles SHELX uses 1,3 distance restraints for angles,
REM these are derived by trig from the grade angle and two bond lengths:
REM CL3 C1 CL4 ang=108.1,3.0 b12=1.776,0.030 b23=1.776,0.030
DANG_CHL 2.875 0.064 CL3 CL4
REM CL2 C1 CL4 ang=108.1,3.0 b12=1.776,0.030 b23=1.776,0.030
DANG_CHL 2.875 0.064 CL2 CL4
REM CL2 C1 CL3 ang=108.1,3.0 b12=1.776,0.030 b23=1.776,0.030
DANG_CHL 2.875 0.064 CL2 CL3
;
3646

# start Validation Reply Form
_vrf_THETM01_Br_2                
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: The crystals are composed of a complex porous molecule and contain a high portion of disordered solvent. Despite being measured at the highly brilliant MX1 beam, higher resolution data could not be obtained. Moreover, special care has been taken to model this type of macromolecular structure. Resulting R values are not ideal in small molecule terms, but density maps suggest a good agreement of the observed electron density and the molecular model
;
_vrf_PLAT090_Br_2                
;
PROBLEM: Poor Data / Parameter Ratio (Zmax > 18) ........       4.88 Note  
RESPONSE: The crystals are composed of a complex porous molecule and contain a high portion of disordered solvent. Despite being measured at the highly brilliant MX1 beam, higher resolution data could not be obtained. Moreover, special care has been taken to model this type of macromolecular structure. Resulting R values are not ideal in small molecule terms, but density maps suggest a good agreement of the observed electron density and the molecular model
;
_vrf_PLAT029_Br_2                
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.979 Why?  
RESPONSE: The crystals were measured at the MX1 beamline of the Australian synchrotron. Collection of data is possbile by rotation of the crystals around one axis only.
;
_vrf_PLAT094_Br_2                
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       2.86 Report
RESPONSE: The crystals are composed of a complex porous molecule and contain a high portion of disordered solvent. Despite being measured at the highly brilliant MX1 beam, higher resolution data could not be obtained. Moreover, special care has been taken to model this type of macromolecular structure. Resulting R values are not ideal in small molecule terms, but density maps suggest a good agreement of the observed electron density and the molecular model
;
_vrf_PLAT234_Br_2                
;
PROBLEM: Large Hirshfeld Difference F4_9     --B1_9     .       0.22 Ang.  
RESPONSE: We have attempted to model the disorder of this BF4 anion as accurately as possible. Two of the fluorine atoms are disorder over two positions. Whilst the large hirshelf difference is not ideal in small molecule terms, the density maps suggest a good agreement of the observed electron density and the molecular model
;
_vrf_PLAT242_Br_2                
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of       C9_4 Check 
RESPONSE: We have checked this atom and it has been assigned correctly
;
_vrf_PLAT244_Br_2                
;
PROBLEM: Low    'Solvent' Ueq as Compared to Neighbors of       B1_7 Check 
RESPONSE: We have checked this atom and it has been assigned correctly
;
_vrf_PLAT250_Br_2                
;
PROBLEM: Large U3/U1 Ratio for <U(i,j)> Tensor(Resd    3)        2.4 Note  
RESPONSE: We have attempted to model the disorder of the pyridine ligand as accurately as possible. Higher order data could not be obtained and the density maps suggest a good agreement of the observed electron density and the molecular model
;
_vrf_PLAT260_Br_2                
;
PROBLEM: Large Average Ueq of Residue Including      Pd01      0.123 Check 
RESPONSE: Where appropriate, the disorder of these atoms was modelled and the occupancy was carefully considered.
;
_vrf_PLAT342_Br_2                
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01619 Ang.  
RESPONSE: The crystals are composed of a complex porous molecule and contain a high portion of disordered solvent. Despite being measured at the highly brilliant MX1 beam, higher resolution data could not be obtained. Moreover, special care has been taken to model this type of macromolecular structure. Resulting R values are not ideal in small molecule terms, but density maps suggest a good agreement of the observed electron density and the molecular model
;
# end Validation Reply Form
_exptl_crystal_recrystallization_method 'slow vapour diffusion'
####################################################################### 
# 
# 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_ClO4_2
_database_code_depnum_ccdc_archive 'CCDC 2386148'
loop_
_audit_author_name
_audit_author_address
'Witold Bloch'
;Flinders University
Australia
;
_audit_update_record             
;
2024-10-22 deposited with the CCDC.	2024-10-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'(C84 H56 N24 Pd2)2, (Cl O4)5 B F4, Cl, (C H Cl3)7, (C2 H3 N)3.5, (H2 O)0.25'
_chemical_formula_sum            'C182 H130 B Cl27 F4 N51.50 O20.25 Pd4'
_chemical_formula_weight         4831.93

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'

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

_cell_length_a                   14.977(3)
_cell_length_b                   27.843(6)
_cell_length_c                   49.372(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     20588(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    24551
_cell_measurement_theta_min      0.738
_cell_measurement_theta_max      49.377

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_F_000             9714
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    0.773
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'MX1 Beamline Australian Synchrotron'
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            240907
_diffrn_reflns_av_unetI/netI     0.0506
_diffrn_reflns_av_R_equivalents  0.1310
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -60
_diffrn_reflns_limit_l_max       60
_diffrn_reflns_theta_min         1.463
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             20587
_reflns_number_gt                10315
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       'BluIce (McPhillips, 2002)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'shelXle (Huebschle, 2014)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_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)+(0.1523P)²+47.9368P] 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         20587
_refine_ls_number_parameters     1369
_refine_ls_number_restraints     2919
_refine_ls_R_factor_all          0.1612
_refine_ls_R_factor_gt           0.0949
_refine_ls_wR_factor_ref         0.3166
_refine_ls_wR_factor_gt          0.2667
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      0.998
_refine_ls_shift/su_max          0.002
_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
Pd1 Pd 0.49724(4) 0.64902(2) 0.81597(2) 0.0750(3) Uani 1 1 d . . . . .
Cl1 Cl 0.500000 0.66133(10) 0.750000 0.0758(9) Uani 1 2 d S T P . .
Pd2 Pd 0.47150(4) 0.65228(3) 0.52074(2) 0.0838(3) Uani 1 1 d . . . . .
N1_1 N 0.6329(4) 0.6456(2) 0.81448(15) 0.0752(19) Uani 1 1 d D U . . .
C2_1 C 0.6816(5) 0.6629(3) 0.83472(17) 0.080(2) Uani 1 1 d D U . . .
H2_1 H 0.652297 0.675404 0.849747 0.096 Uiso 1 1 calc R U . . .
C3_1 C 0.7733(5) 0.6631(3) 0.83452(19) 0.091(3) Uani 1 1 d D U . . .
H3_1 H 0.805637 0.675854 0.848898 0.109 Uiso 1 1 calc R U . . .
C4_1 C 0.8163(5) 0.6436(3) 0.81208(17) 0.088(3) Uani 1 1 d D U . . .
H4_1 H 0.878346 0.642445 0.811513 0.106 Uiso 1 1 calc R U . . .
C5_1 C 0.7669(4) 0.6258(2) 0.79061(15) 0.077(2) Uani 1 1 d D U . . .
C6_1 C 0.6736(4) 0.6279(3) 0.79267(16) 0.072(2) Uani 1 1 d D U . . .
H6_1 H 0.639050 0.616581 0.778375 0.086 Uiso 1 1 calc R U . . .
C7_1 C 0.8071(5) 0.6055(3) 0.76699(15) 0.076(2) Uani 1 1 d D U . . .
C8_1 C 0.8399(5) 0.5885(3) 0.74719(15) 0.075(2) Uani 1 1 d D U . . .
C9_1 C 0.8870(4) 0.5709(2) 0.72413(14) 0.073(2) Uani 1 1 d D U . . .
C10_1 C 0.8675(4) 0.5328(2) 0.70784(17) 0.074(2) Uani 1 1 d D U . . .
H10_1 H 0.820682 0.511302 0.710340 0.088 Uiso 1 1 calc R U . . .
N11_1 N 0.9270(4) 0.5315(2) 0.68767(14) 0.0772(18) Uani 1 1 d D U . . .
N12_1 N 0.9873(4) 0.5680(2) 0.68974(14) 0.0762(19) Uani 1 1 d D U . . .
C13_1 C 0.9628(4) 0.5913(3) 0.71195(17) 0.083(2) Uani 1 1 d D U . . .
H13_1 H 0.992473 0.618104 0.718696 0.100 Uiso 1 1 calc R U . . .
C14_1 C 0.9310(5) 0.4984(3) 0.66585(18) 0.075(2) Uani 1 1 d D U . . .
H14A_1 H 0.917274 0.466475 0.672500 0.090 Uiso 1 1 calc R U . . .
H14B_1 H 0.991143 0.497892 0.658591 0.090 Uiso 1 1 calc R U . . .
N15_1 N 0.8688(3) 0.5108(2) 0.64437(15) 0.0767(18) Uani 1 1 d D U . . .
N16_1 N 0.7801(4) 0.5022(3) 0.64863(15) 0.093(2) Uani 1 1 d D U . . .
C17_1 C 0.7414(5) 0.5170(3) 0.62601(17) 0.090(3) Uani 1 1 d D U . . .
H17_1 H 0.680171 0.515493 0.622979 0.108 Uiso 1 1 calc R U . . .
C18_1 C 0.8027(5) 0.5352(3) 0.60707(14) 0.081(2) Uani 1 1 d D U . . .
C19_1 C 0.8851(5) 0.5300(3) 0.62022(17) 0.076(2) Uani 1 1 d D U . . .
H19_1 H 0.940704 0.538383 0.613331 0.091 Uiso 1 1 calc R U . . .
C20_1 C 0.7855(6) 0.5551(3) 0.58105(15) 0.082(2) Uani 1 1 d D U . . .
C21_1 C 0.7644(6) 0.5710(3) 0.55947(16) 0.085(2) Uani 1 1 d D U . . .
C22_1 C 0.7303(5) 0.5950(3) 0.53617(15) 0.081(2) Uani 1 1 d D U . . .
C23_1 C 0.7782(5) 0.6049(3) 0.51286(17) 0.088(2) Uani 1 1 d D U . . .
H23_1 H 0.837310 0.595158 0.511157 0.106 Uiso 1 1 calc R U . . .
C24_1 C 0.7363(5) 0.6296(3) 0.49211(19) 0.096(3) Uani 1 1 d D U . . .
H24_1 H 0.766803 0.636027 0.476110 0.116 Uiso 1 1 calc R U . . .
C25_1 C 0.6488(5) 0.6448(3) 0.49521(18) 0.084(2) Uani 1 1 d D U . . .
H25_1 H 0.621927 0.662408 0.481418 0.100 Uiso 1 1 calc R U . . .
N26_1 N 0.6024(4) 0.6348(2) 0.51754(15) 0.0779(19) Uani 1 1 d D U . . .
C27_1 C 0.6417(4) 0.6113(3) 0.53755(17) 0.077(2) Uani 1 1 d D U . . .
H27_1 H 0.609182 0.605206 0.553223 0.092 Uiso 1 1 calc R U . . .
N1_2 N 0.4884(4) 0.5770(2) 0.81014(15) 0.080(2) Uani 1 1 d D U . . .
C2_2 C 0.5307(5) 0.5458(3) 0.82559(18) 0.084(3) Uani 1 1 d D U . . .
H2_2 H 0.565367 0.557187 0.839834 0.101 Uiso 1 1 calc R U . . .
C3_2 C 0.5254(6) 0.4965(3) 0.8214(2) 0.099(3) Uani 1 1 d D U . . .
H3_2 H 0.556528 0.475269 0.832435 0.119 Uiso 1 1 calc R U . . .
C4_2 C 0.4722(6) 0.4799(3) 0.80021(19) 0.101(3) Uani 1 1 d D U . . .
H4_2 H 0.467497 0.447098 0.796809 0.121 Uiso 1 1 calc R U . . .
C5_2 C 0.4263(5) 0.5127(2) 0.78425(16) 0.089(2) Uani 1 1 d D U . . .
C6_2 C 0.4366(5) 0.5612(2) 0.79011(18) 0.082(2) Uani 1 1 d D U . . .
H6_2 H 0.406006 0.583554 0.779622 0.099 Uiso 1 1 calc R U . . .
C7_2 C 0.3684(5) 0.4978(3) 0.76271(17) 0.093(3) Uani 1 1 d D U . . .
C8_2 C 0.3225(6) 0.4841(3) 0.74453(18) 0.096(3) Uani 1 1 d D U . . .
C9_2 C 0.2728(5) 0.4670(3) 0.72177(17) 0.097(3) Uani 1 1 d D U . . .
C10_2 C 0.2925(5) 0.4264(3) 0.7071(2) 0.097(3) Uani 1 1 d D U . . .
H10_2 H 0.337803 0.404601 0.710874 0.116 Uiso 1 1 calc R U . . .
N11_2 N 0.2358(5) 0.4239(2) 0.68671(17) 0.098(2) Uani 1 1 d D U . . .
N12_2 N 0.1746(5) 0.4599(3) 0.68704(18) 0.113(3) Uani 1 1 d D U . . .
C13_2 C 0.1979(6) 0.4857(3) 0.7084(2) 0.117(4) Uani 1 1 d D U . . .
H13_2 H 0.167884 0.513196 0.713922 0.140 Uiso 1 1 calc R U . . .
C14_2 C 0.2333(7) 0.3887(3) 0.6652(2) 0.107(3) Uani 1 1 d D U . . .
H14A_2 H 0.172349 0.385106 0.658796 0.128 Uiso 1 1 calc R U . . .
H14B_2 H 0.253016 0.357859 0.672065 0.128 Uiso 1 1 calc R U . . .
N15_2 N 0.2903(4) 0.4031(2) 0.64266(17) 0.096(2) Uani 1 1 d D U . . .
N16_2 N 0.3774(5) 0.3901(3) 0.64279(17) 0.100(2) Uani 1 1 d D U . . .
C17_2 C 0.4103(5) 0.4096(3) 0.62062(19) 0.100(3) Uani 1 1 d D U . . .
H17_2 H 0.469780 0.406795 0.615423 0.120 Uiso 1 1 calc R U . . .
C18_2 C 0.3463(6) 0.4350(3) 0.60571(16) 0.094(3) Uani 1 1 d D U . . .
C19_2 C 0.2691(6) 0.4296(3) 0.6209(2) 0.101(3) Uani 1 1 d D U . . .
H19_2 H 0.213046 0.441969 0.616740 0.122 Uiso 1 1 calc R U . . .
C20_2 C 0.3596(7) 0.4604(3) 0.58095(18) 0.101(3) Uani 1 1 d D U . . .
C21_2 C 0.3713(7) 0.4823(3) 0.56045(18) 0.104(3) Uani 1 1 d D U . . .
C22_2 C 0.3867(6) 0.5090(3) 0.53614(18) 0.104(3) Uani 1 1 d D U . . .
C23_2 C 0.3716(8) 0.4901(4) 0.5107(2) 0.125(4) Uani 1 1 d D U . . .
H23_2 H 0.349844 0.458946 0.508895 0.150 Uiso 1 1 calc R U . . .
C24_2 C 0.3888(8) 0.5173(4) 0.4877(2) 0.130(4) Uani 1 1 d D U . . .
H24_2 H 0.378187 0.505162 0.470406 0.156 Uiso 1 1 calc R U . . .
C25_2 C 0.4223(7) 0.5634(3) 0.4914(2) 0.110(3) Uani 1 1 d D U . . .
H25_2 H 0.435767 0.581660 0.476132 0.132 Uiso 1 1 calc R U . . .
N26_2 N 0.4363(5) 0.5828(3) 0.51584(18) 0.093(2) Uani 1 1 d D U . . .
C27_2 C 0.4194(5) 0.5563(3) 0.53766(19) 0.094(3) Uani 1 1 d D U . . .
H27_2 H 0.429654 0.569582 0.554655 0.112 Uiso 1 1 calc R U . . .
N1_3 N 0.3632(4) 0.6523(2) 0.81830(15) 0.082(2) Uani 1 1 d D U . . .
C2_3 C 0.3169(5) 0.6325(3) 0.83830(17) 0.079(2) Uani 1 1 d D U . . .
H2_3 H 0.347018 0.615476 0.851694 0.095 Uiso 1 1 calc R U . . .
C3_3 C 0.2253(5) 0.6364(3) 0.83978(19) 0.089(3) Uani 1 1 d D U . . .
H3_3 H 0.194223 0.622463 0.854079 0.107 Uiso 1 1 calc R U . . .
C4_3 C 0.1801(5) 0.6611(3) 0.81984(17) 0.091(3) Uani 1 1 d D U . . .
H4_3 H 0.118328 0.664199 0.820637 0.109 Uiso 1 1 calc R U . . .
C5_3 C 0.2273(4) 0.6813(2) 0.79869(16) 0.085(2) Uani 1 1 d D U . . .
C6_3 C 0.3195(4) 0.6764(3) 0.79880(17) 0.081(2) Uani 1 1 d D U . . .
H6_3 H 0.352300 0.690256 0.784853 0.097 Uiso 1 1 calc R U . . .
C7_3 C 0.1879(5) 0.7057(3) 0.77638(16) 0.084(2) Uani 1 1 d D U . . .
C8_3 C 0.1637(5) 0.7235(3) 0.75562(16) 0.086(2) Uani 1 1 d D U . . .
C9_3 C 0.1455(5) 0.7457(3) 0.73023(15) 0.089(2) Uani 1 1 d D U . . .
C10_3 C 0.0637(5) 0.7512(3) 0.71692(19) 0.091(3) Uani 1 1 d D U . . .
H10_3 H 0.008530 0.740289 0.722986 0.109 Uiso 1 1 calc R U . . .
N11_3 N 0.0790(4) 0.7749(2) 0.69414(17) 0.091(2) Uani 1 1 d D U . . .
N12_3 N 0.1673(4) 0.7855(3) 0.69085(17) 0.100(3) Uani 1 1 d D U . . .
C13_3 C 0.2051(5) 0.7682(3) 0.71271(18) 0.094(3) Uani 1 1 d D U . . .
H13_3 H 0.265988 0.770645 0.716184 0.113 Uiso 1 1 calc R U . . .
C14_3 C 0.0162(6) 0.7881(4) 0.6735(2) 0.105(3) Uani 1 1 d D U . . .
H14A_3 H 0.029059 0.820365 0.667131 0.126 Uiso 1 1 calc R U . . .
H14B_3 H -0.043822 0.787869 0.680883 0.126 Uiso 1 1 calc R U . . .
N15_3 N 0.0223(4) 0.7546(2) 0.65129(17) 0.094(2) Uani 1 1 d D U . . .
N16_3 N -0.0053(5) 0.7083(3) 0.65413(18) 0.109(3) Uani 1 1 d D U . . .
C17_3 C 0.0233(6) 0.6866(3) 0.6321(2) 0.108(3) Uani 1 1 d D U . . .
H17_3 H 0.011857 0.654557 0.628130 0.130 Uiso 1 1 calc R U . . .
C18_3 C 0.0731(4) 0.7175(3) 0.61528(16) 0.095(3) Uani 1 1 d D U . . .
C19_3 C 0.0696(6) 0.7608(3) 0.6282(2) 0.102(3) Uani 1 1 d D U . . .
H19_3 H 0.095036 0.789375 0.622219 0.123 Uiso 1 1 calc R U . . .
C20_3 C 0.1182(6) 0.7056(3) 0.59083(17) 0.097(3) Uani 1 1 d D U . . .
C21_3 C 0.1597(6) 0.6960(3) 0.57083(16) 0.106(3) Uani 1 1 d D U . . .
C22_3^a C 0.2088(9) 0.6918(7) 0.5462(2) 0.104(5) Uani 0.536(19) 1 d D U P A 1
C23_3^a C 0.1690(10) 0.7077(8) 0.5226(3) 0.117(6) Uani 0.536(19) 1 d D U P A 1
H23_3^a H 0.111450 0.720238 0.522635 0.141 Uiso 0.536(19) 1 calc R U P A 1
C24_3^a C 0.2172(11) 0.7043(10) 0.4988(3) 0.131(6) Uani 0.536(19) 1 d D U P A 1
H24_3^a H 0.192944 0.714689 0.482509 0.157 Uiso 0.536(19) 1 calc R U P A 1
C25_3^a C 0.3018(11) 0.6851(9) 0.4998(3) 0.114(6) Uani 0.536(19) 1 d D U P A 1
H25_3^a H 0.333053 0.681927 0.483585 0.137 Uiso 0.536(19) 1 calc R U P A 1
N26_3^a N 0.3416(10) 0.6708(9) 0.5224(3) 0.100(5) Uani 0.536(19) 1 d D U P A 1
C27_3^a C 0.2951(10) 0.6735(10) 0.5454(3) 0.089(5) Uani 0.536(19) 1 d D U P A 1
H27_3^a H 0.321297 0.662663 0.561313 0.106 Uiso 0.536(19) 1 calc R U P A 1
C22_3^b C 0.2020(11) 0.6826(8) 0.5457(2) 0.112(6) Uani 0.464(19) 1 d D U P A 2
C23_3^b C 0.1561(11) 0.6747(10) 0.5215(3) 0.124(6) Uani 0.464(19) 1 d D U P A 2
H23A_3^b H 0.094428 0.678392 0.521008 0.149 Uiso 0.464(19) 1 calc R U P A 2
C24_3^b C 0.2018(12) 0.6613(10) 0.4981(3) 0.126(6) Uani 0.464(19) 1 d D U P A 2
H24A_3^b H 0.170940 0.655095 0.482168 0.152 Uiso 0.464(19) 1 calc R U P A 2
C25_3^b C 0.2933(12) 0.6573(8) 0.4991(4) 0.104(6) Uani 0.464(19) 1 d D U P A 2
H25A_3^b H 0.324255 0.648942 0.483433 0.124 Uiso 0.464(19) 1 calc R U P A 2
N26_3^b N 0.3385(11) 0.6652(11) 0.5220(4) 0.106(5) Uani 0.464(19) 1 d D U P A 2
C27_3^b C 0.2948(11) 0.6763(12) 0.5444(4) 0.094(6) Uani 0.464(19) 1 d D U P A 2
H27A_3^b H 0.327547 0.680124 0.560293 0.113 Uiso 0.464(19) 1 calc R U P A 2
N1_4 N 0.5044(4) 0.7215(2) 0.82107(15) 0.0740(18) Uani 1 1 d D U . . .
C2_4 C 0.4762(5) 0.7429(3) 0.84358(18) 0.081(2) Uani 1 1 d D U . . .
H2_4 H 0.454101 0.724180 0.857648 0.097 Uiso 1 1 calc R U . . .
C3_4 C 0.4789(5) 0.7925(3) 0.84670(18) 0.084(2) Uani 1 1 d D U . . .
H3_4 H 0.458995 0.806934 0.862573 0.101 Uiso 1 1 calc R U . . .
C4_4 C 0.5120(5) 0.8198(3) 0.82565(16) 0.083(2) Uani 1 1 d D U . . .
H4_4 H 0.513744 0.853079 0.827154 0.099 Uiso 1 1 calc R U . . .
C5_4 C 0.5427(5) 0.7976(2) 0.80209(15) 0.080(2) Uani 1 1 d D U . . .
C6_4 C 0.5365(4) 0.7477(2) 0.80077(17) 0.075(2) Uani 1 1 d D U . . .
H6_4 H 0.555604 0.732163 0.785131 0.090 Uiso 1 1 calc R U . . .
C7_4 C 0.5806(5) 0.8238(3) 0.78003(15) 0.077(2) Uani 1 1 d D U . . .
C8_4 C 0.6126(5) 0.8423(3) 0.76039(15) 0.077(2) Uani 1 1 d D U . . .
C9_4 C 0.6486(5) 0.8642(2) 0.73675(14) 0.076(2) Uani 1 1 d D U . . .
C10_4 C 0.7284(5) 0.8557(3) 0.72382(18) 0.083(2) Uani 1 1 d D U . . .
H10_4 H 0.772535 0.834318 0.729372 0.100 Uiso 1 1 calc R U . . .
N11_4 N 0.7311(4) 0.8835(2) 0.70190(15) 0.0803(19) Uani 1 1 d D U . . .
N12_4 N 0.6559(4) 0.9108(2) 0.69936(15) 0.088(2) Uani 1 1 d D U . . .
C13_4 C 0.6070(5) 0.8991(2) 0.72059(17) 0.084(3) Uani 1 1 d D U . . .
H13_4 H 0.551481 0.912407 0.724405 0.101 Uiso 1 1 calc R U . . .
C14_4 C 0.7959(5) 0.8850(3) 0.6807(2) 0.089(2) Uani 1 1 d D U . . .
H14A_4 H 0.854504 0.878473 0.688179 0.107 Uiso 1 1 calc R U . . .
H14B_4 H 0.797028 0.916950 0.672880 0.107 Uiso 1 1 calc R U . . .
N15_4 N 0.7773(4) 0.8507(2) 0.65969(16) 0.087(2) Uani 1 1 d D U . . .
N16_4 N 0.8103(5) 0.8053(3) 0.66150(17) 0.106(3) Uani 1 1 d D U . . .
C17_4 C 0.7757(6) 0.7831(3) 0.64028(19) 0.099(3) Uani 1 1 d D U . . .
H17_4 H 0.786246 0.750965 0.636291 0.119 Uiso 1 1 calc R U . . .
C18_4 C 0.7216(5) 0.8131(3) 0.62439(15) 0.085(2) Uani 1 1 d D U . . .
C19_4 C 0.7249(5) 0.8564(3) 0.63780(18) 0.087(2) Uani 1 1 d D U . . .
H19_4 H 0.696071 0.884484 0.632655 0.105 Uiso 1 1 calc R U . . .
C20_4 C 0.6716(5) 0.8003(3) 0.60082(16) 0.083(2) Uani 1 1 d D U . . .
C21_4 C 0.6260(5) 0.7897(3) 0.58192(16) 0.083(2) Uani 1 1 d D U . . .
C22_4 C 0.5693(5) 0.7796(3) 0.55910(15) 0.083(2) Uani 1 1 d D U . . .
C23_4 C 0.5270(6) 0.8160(3) 0.54483(18) 0.094(3) Uani 1 1 d D U . . .
H23_4 H 0.533969 0.847778 0.550145 0.113 Uiso 1 1 calc R U . . .
C24_4 C 0.4744(6) 0.8048(3) 0.52266(19) 0.097(3) Uani 1 1 d D U . . .
H24_4 H 0.445988 0.829064 0.512986 0.117 Uiso 1 1 calc R U . . .
C25_4 C 0.4645(6) 0.7580(3) 0.51512(18) 0.087(3) Uani 1 1 d D U . . .
H25_4 H 0.430504 0.750705 0.499917 0.105 Uiso 1 1 calc R U . . .
N26_4 N 0.5035(4) 0.7218(2) 0.52938(15) 0.0794(19) Uani 1 1 d D U . . .
C27_4 C 0.5549(5) 0.7323(3) 0.55046(17) 0.078(2) Uani 1 1 d D U . . .
H27_4 H 0.582481 0.707413 0.559827 0.094 Uiso 1 1 calc R U . . .
C1_5 C 0.8384(7) 0.7078(4) 0.3931(2) 0.102(3) Uani 1 1 d D U . . .
H1_5 H 0.883513 0.682708 0.390668 0.122 Uiso 1 1 calc R U . . .
Cl2_5 Cl 0.7625(2) 0.68817(13) 0.41746(9) 0.1348(13) Uani 1 1 d D U . . .
Cl3_5 Cl 0.89338(18) 0.76079(12) 0.40362(7) 0.1136(10) Uani 1 1 d D U . . .
Cl4_5 Cl 0.78751(15) 0.71772(8) 0.36235(7) 0.0975(8) Uani 1 1 d D U . . .
C1_6^a C 0.3511(15) 0.7928(9) 0.4344(4) 0.119(7) Uani 0.70(4) 1 d D U P B 1
H1_6^a H 0.381530 0.764931 0.426525 0.143 Uiso 0.70(4) 1 calc R U P B 1
Cl2_6^a Cl 0.2837(8) 0.7726(4) 0.4620(3) 0.129(4) Uani 0.70(4) 1 d D U P B 1
Cl3_6^a Cl 0.4315(7) 0.8326(6) 0.4462(2) 0.131(4) Uani 0.70(4) 1 d D U P B 1
Cl4_6^a Cl 0.2811(15) 0.8170(3) 0.4100(3) 0.139(5) Uani 0.70(4) 1 d D U P B 1
C1_6^b C 0.381(3) 0.7995(16) 0.4316(8) 0.123(13) Uani 0.30(4) 1 d D U P B 2
H1A_6^b H 0.419050 0.772284 0.426152 0.147 Uiso 0.30(4) 1 calc R U P B 2
Cl2_6^b Cl 0.304(2) 0.7803(11) 0.4564(8) 0.165(9) Uani 0.30(4) 1 d D U P B 2
Cl3_6^b Cl 0.326(2) 0.8223(9) 0.4029(6) 0.153(7) Uani 0.30(4) 1 d D U P B 2
Cl4_6^b Cl 0.449(3) 0.8455(11) 0.4444(9) 0.173(11) Uani 0.30(4) 1 d D U P B 2
B1_7^a B 0.477(3) 0.6645(12) 0.4371(7) 0.140(7) Uani 0.5 1 d D U P C 1
F2_7^a F 0.4612(13) 0.6840(8) 0.4605(5) 0.142(6) Uani 0.5 1 d D U P C 1
F3_7^a F 0.4634(16) 0.6905(11) 0.4161(6) 0.132(7) Uani 0.5 1 d D U P C 1
F4_7^a F 0.4456(15) 0.6203(7) 0.4337(4) 0.170(6) Uani 0.5 1 d D U P C 1
F5_7^a F 0.5618(18) 0.6494(10) 0.4381(6) 0.174(8) Uani 0.5 1 d D U P C 1
Cl1_8 Cl 0.4832(3) 0.62701(18) 0.89626(11) 0.1585(16) Uani 1 1 d D U . . .
O2_8 O 0.4439(5) 0.5807(2) 0.90002(17) 0.112(2) Uani 1 1 d D U . . .
O3_8 O 0.5323(5) 0.6300(3) 0.87279(17) 0.119(3) Uani 1 1 d D U . . .
O4_8 O 0.4108(5) 0.6633(3) 0.89401(18) 0.115(3) Uani 1 1 d D U . . .
O5_8 O 0.5325(4) 0.6385(2) 0.91984(14) 0.0815(17) Uani 1 1 d D U . . .
Cl1_9 Cl 0.4858(3) 0.91744(14) 0.60603(11) 0.1525(16) Uani 1 1 d D U . . .
O3_9 O 0.4456(4) 0.96249(19) 0.60723(16) 0.092(2) Uani 1 1 d D U . . .
O2_9^a O 0.4396(13) 0.8885(5) 0.6258(4) 0.159(7) Uani 0.58(2) 1 d D U P D 1
O4_9^a O 0.5763(9) 0.9212(7) 0.6128(7) 0.159(9) Uani 0.58(2) 1 d D U P D 1
O5_9^a O 0.4624(15) 0.8932(8) 0.5825(4) 0.161(8) Uani 0.58(2) 1 d D U P D 1
O2_9^b O 0.519(2) 0.9077(8) 0.6329(4) 0.154(10) Uani 0.42(2) 1 d D U P D 2
O4_9^b O 0.4409(18) 0.8778(8) 0.5950(8) 0.156(10) Uani 0.42(2) 1 d D U P D 2
O5_9^b O 0.5717(12) 0.9183(9) 0.5923(6) 0.116(8) Uani 0.42(2) 1 d D U P D 2
Cl1_10^b Cl 0.4779(4) 0.6708(2) 0.43660(14) 0.0858(15) Uani 0.5 1 d D U P E 2
O2_10^b O 0.4911(14) 0.7099(7) 0.4591(4) 0.118(6) Uani 0.5 1 d D U P E 2
O3_10^b O 0.4308(16) 0.6947(13) 0.4150(5) 0.106(6) Uani 0.5 1 d D U P E 2
O4_10^b O 0.5694(11) 0.6696(9) 0.4293(5) 0.110(6) Uani 0.5 1 d D U P E 2
O5_10^b O 0.4169(18) 0.6442(9) 0.4491(5) 0.187(8) Uani 0.5 1 d D U P E 2


_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 N1_3 2.013(6) . ?
Pd1 N1_2 2.030(6) . ?
Pd1 N1_1 2.035(6) . ?
Pd1 N1_4 2.036(6) . ?
Pd2 N26_3^a 2.015(14) . ?
Pd2 N26_2 2.021(7) . ?
Pd2 N26_3^b 2.025(15) . ?
Pd2 N26_1 2.025(7) . ?
Pd2 N26_4 2.039(7) . ?
N1_1 C2_1 1.327(8) . ?
N1_1 C6_1 1.332(7) . ?
C2_1 C3_1 1.374(9) . ?
C2_1 H2_1 0.9300 . ?
C3_1 C4_1 1.392(8) . ?
C3_1 H3_1 0.9300 . ?
C4_1 C5_1 1.385(8) . ?
C4_1 H4_1 0.9300 . ?
C5_1 C6_1 1.402(7) . ?
C5_1 C7_1 1.429(6) . ?
C6_1 H6_1 0.9300 . ?
C7_1 C8_1 1.191(6) . ?
C8_1 C9_1 1.427(6) . ?
C9_1 C10_1 1.363(10) . ?
C9_1 C13_1 1.405(6) . ?
C10_1 N11_1 1.337(7) . ?
C10_1 H10_1 0.9300 . ?
N11_1 N12_1 1.363(6) . ?
N11_1 C14_1 1.418(9) . ?
N12_1 C13_1 1.326(7) . ?
C13_1 H13_1 0.9300 . ?
C14_1 N15_1 1.454(9) . ?
C14_1 H14A_1 0.9700 . ?
C14_1 H14B_1 0.9700 . ?
N15_1 C19_1 1.329(8) . ?
N15_1 N16_1 1.365(6) . ?
N16_1 C17_1 1.324(7) . ?
C17_1 C18_1 1.405(6) . ?
C17_1 H17_1 0.9300 . ?
C18_1 C19_1 1.401(10) . ?
C18_1 C20_1 1.423(6) . ?
C19_1 H19_1 0.9300 . ?
C20_1 C21_1 1.196(7) . ?
C21_1 C22_1 1.425(6) . ?
C22_1 C23_1 1.384(8) . ?
C22_1 C27_1 1.404(7) . ?
C23_1 C24_1 1.385(8) . ?
C23_1 H23_1 0.9300 . ?
C24_1 C25_1 1.385(9) . ?
C24_1 H24_1 0.9300 . ?
C25_1 N26_1 1.333(8) . ?
C25_1 H25_1 0.9300 . ?
N26_1 C27_1 1.325(7) . ?
C27_1 H27_1 0.9300 . ?
N1_2 C2_2 1.318(8) . ?
N1_2 C6_2 1.332(8) . ?
C2_2 C3_2 1.389(9) . ?
C2_2 H2_2 0.9300 . ?
C3_2 C4_2 1.395(9) . ?
C3_2 H3_2 0.9300 . ?
C4_2 C5_2 1.388(8) . ?
C4_2 H4_2 0.9300 . ?
C5_2 C6_2 1.391(7) . ?
C5_2 C7_2 1.432(7) . ?
C6_2 H6_2 0.9300 . ?
C7_2 C8_2 1.193(7) . ?
C8_2 C9_2 1.430(6) . ?
C9_2 C10_2 1.374(11) . ?
C9_2 C13_2 1.401(6) . ?
C10_2 N11_2 1.318(8) . ?
C10_2 H10_2 0.9300 . ?
N11_2 N12_2 1.358(6) . ?
N11_2 C14_2 1.447(10) . ?
N12_2 C13_2 1.322(8) . ?
C13_2 H13_2 0.9300 . ?
C14_2 N15_2 1.458(10) . ?
C14_2 H14A_2 0.9700 . ?
C14_2 H14B_2 0.9700 . ?
N15_2 C19_2 1.342(8) . ?
N15_2 N16_2 1.354(6) . ?
N16_2 C17_2 1.318(8) . ?
C17_2 C18_2 1.402(6) . ?
C17_2 H17_2 0.9300 . ?
C18_2 C19_2 1.386(12) . ?
C18_2 C20_2 1.426(6) . ?
C19_2 H19_2 0.9300 . ?
C20_2 C21_2 1.195(7) . ?
C21_2 C22_2 1.430(7) . ?
C22_2 C23_2 1.383(8) . ?
C22_2 C27_2 1.406(8) . ?
C23_2 C24_2 1.389(9) . ?
C23_2 H23_2 0.9300 . ?
C24_2 C25_2 1.390(10) . ?
C24_2 H24_2 0.9300 . ?
C25_2 N26_2 1.340(9) . ?
C25_2 H25_2 0.9300 . ?
N26_2 C27_2 1.330(8) . ?
C27_2 H27_2 0.9300 . ?
N1_3 C2_3 1.328(8) . ?
N1_3 C6_3 1.343(8) . ?
C2_3 C3_3 1.378(9) . ?
C2_3 H2_3 0.9300 . ?
C3_3 C4_3 1.379(8) . ?
C3_3 H3_3 0.9300 . ?
C4_3 C5_3 1.380(8) . ?
C4_3 H4_3 0.9300 . ?
C5_3 C6_3 1.388(7) . ?
C5_3 C7_3 1.423(7) . ?
C6_3 H6_3 0.9300 . ?
C7_3 C8_3 1.195(7) . ?
C8_3 C9_3 1.424(6) . ?
C9_3 C13_3 1.392(6) . ?
C9_3 C10_3 1.398(11) . ?
C10_3 N11_3 1.323(8) . ?
C10_3 H10_3 0.9300 . ?
N11_3 N12_3 1.365(6) . ?
N11_3 C14_3 1.434(10) . ?
N12_3 C13_3 1.311(7) . ?
C13_3 H13_3 0.9300 . ?
C14_3 N15_3 1.444(11) . ?
C14_3 H14A_3 0.9700 . ?
C14_3 H14B_3 0.9700 . ?
N15_3 C19_3 1.353(8) . ?
N15_3 N16_3 1.362(6) . ?
N16_3 C17_3 1.314(8) . ?
C17_3 C18_3 1.410(6) . ?
C17_3 H17_3 0.9300 . ?
C18_3 C19_3 1.366(12) . ?
C18_3 C20_3 1.422(6) . ?
C19_3 H19_3 0.9300 . ?
C20_3 C21_3 1.197(6) . ?
C21_3 C22_3^a 1.424(7) . ?
C21_3 C22_3^b 1.441(7) . ?
C22_3^a C23_3^a 1.385(9) . ?
C22_3^a C27_3^a 1.392(9) . ?
C23_3^a C24_3^a 1.379(10) . ?
C23_3^a H23_3^a 0.9300 . ?
C24_3^a C25_3^a 1.377(12) . ?
C24_3^a H24_3^a 0.9300 . ?
C25_3^a N26_3^a 1.327(10) . ?
C25_3^a H25_3^a 0.9300 . ?
N26_3^a C27_3^a 1.331(9) . ?
C27_3^a H27_3^a 0.9300 . ?
C22_3^b C23_3^b 1.396(9) . ?
C22_3^b C27_3^b 1.402(9) . ?
C23_3^b C24_3^b 1.393(10) . ?
C23_3^b H23A_3^b 0.9300 . ?
C24_3^b C25_3^b 1.375(12) . ?
C24_3^b H24A_3^b 0.9300 . ?
C25_3^b N26_3^b 1.336(11) . ?
C25_3^b H25A_3^b 0.9300 . ?
N26_3^b C27_3^b 1.326(10) . ?
C27_3^b H27A_3^b 0.9300 . ?
N1_4 C2_4 1.330(8) . ?
N1_4 C6_4 1.330(7) . ?
C2_4 C3_4 1.390(9) . ?
C2_4 H2_4 0.9300 . ?
C3_4 C4_4 1.379(8) . ?
C3_4 H3_4 0.9300 . ?
C4_4 C5_4 1.395(8) . ?
C4_4 H4_4 0.9300 . ?
C5_4 C6_4 1.394(7) . ?
C5_4 C7_4 1.429(6) . ?
C6_4 H6_4 0.9300 . ?
C7_4 C8_4 1.198(6) . ?
C8_4 C9_4 1.423(6) . ?
C9_4 C10_4 1.376(10) . ?
C9_4 C13_4 1.404(6) . ?
C10_4 N11_4 1.332(8) . ?
C10_4 H10_4 0.9300 . ?
N11_4 N12_4 1.364(6) . ?
N11_4 C14_4 1.430(10) . ?
N12_4 C13_4 1.320(7) . ?
C13_4 H13_4 0.9300 . ?
C14_4 N15_4 1.434(10) . ?
C14_4 H14A_4 0.9700 . ?
C14_4 H14B_4 0.9700 . ?
N15_4 C19_4 1.345(8) . ?
N15_4 N16_4 1.360(6) . ?
N16_4 C17_4 1.322(7) . ?
C17_4 C18_4 1.403(6) . ?
C17_4 H17_4 0.9300 . ?
C18_4 C19_4 1.376(11) . ?
C18_4 C20_4 1.429(6) . ?
C19_4 H19_4 0.9300 . ?
C20_4 C21_4 1.194(6) . ?
C21_4 C22_4 1.438(7) . ?
C22_4 C23_4 1.386(8) . ?
C22_4 C27_4 1.401(7) . ?
C23_4 C24_4 1.384(8) . ?
C23_4 H23_4 0.9300 . ?
C24_4 C25_4 1.363(10) . ?
C24_4 H24_4 0.9300 . ?
C25_4 N26_4 1.362(8) . ?
C25_4 H25_4 0.9300 . ?
N26_4 C27_4 1.328(8) . ?
C27_4 H27_4 0.9300 . ?
C1_5 Cl4_5 1.722(11) . ?
C1_5 Cl2_5 1.742(11) . ?
C1_5 Cl3_5 1.767(11) . ?
C1_5 H1_5 0.9800 . ?
C1_6^a Cl4_6^a 1.733(17) . ?
C1_6^a Cl3_6^a 1.74(2) . ?
C1_6^a Cl2_6^a 1.789(19) . ?
C1_6^a H1_6^a 0.9800 . ?
C1_6^b Cl4_6^b 1.75(3) . ?
C1_6^b Cl3_6^b 1.76(3) . ?
C1_6^b Cl2_6^b 1.77(3) . ?
C1_6^b H1A_6^b 0.9800 . ?
B1_7^a F3_7^a 1.28(3) . ?
B1_7^a F2_7^a 1.30(3) . ?
B1_7^a F4_7^a 1.33(3) . ?
B1_7^a F5_7^a 1.34(3) . ?
Cl1_8 O3_8 1.375(8) . ?
Cl1_8 O5_8 1.415(7) . ?
Cl1_8 O2_8 1.431(8) . ?
Cl1_8 O4_8 1.486(8) . ?
Cl1_9 O5_9^a 1.386(13) . ?
Cl1_9 O3_9 1.393(6) . ?
Cl1_9 O4_9^a 1.400(11) . ?
Cl1_9 O4_9^b 1.402(14) . ?
Cl1_9 O2_9^a 1.443(12) . ?
Cl1_9 O2_9^b 1.445(14) . ?
Cl1_9 O5_9^b 1.456(13) . ?
Cl1_10^b O5_10^b 1.328(16) . ?
Cl1_10^b O4_10^b 1.418(16) . ?
Cl1_10^b O3_10^b 1.440(18) . ?
Cl1_10^b O2_10^b 1.569(16) . ?

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_3 Pd1 N1_2 89.3(3) . . ?
N1_3 Pd1 N1_1 178.8(3) . . ?
N1_2 Pd1 N1_1 90.8(2) . . ?
N1_3 Pd1 N1_4 90.0(2) . . ?
N1_2 Pd1 N1_4 178.7(3) . . ?
N1_1 Pd1 N1_4 89.9(2) . . ?
N26_3^a Pd2 N26_2 89.9(8) . . ?
N26_2 Pd2 N26_3^b 85.2(9) . . ?
N26_3^a Pd2 N26_1 177.7(6) . . ?
N26_2 Pd2 N26_1 90.8(3) . . ?
N26_3^b Pd2 N26_1 175.4(8) . . ?
N26_3^a Pd2 N26_4 88.6(8) . . ?
N26_2 Pd2 N26_4 174.6(3) . . ?
N26_3^b Pd2 N26_4 93.3(9) . . ?
N26_1 Pd2 N26_4 91.0(3) . . ?
C2_1 N1_1 C6_1 119.4(6) . . ?
C2_1 N1_1 Pd1 120.3(5) . . ?
C6_1 N1_1 Pd1 120.2(5) . . ?
N1_1 C2_1 C3_1 123.1(7) . . ?
N1_1 C2_1 H2_1 118.5 . . ?
C3_1 C2_1 H2_1 118.5 . . ?
C2_1 C3_1 C4_1 117.8(7) . . ?
C2_1 C3_1 H3_1 121.1 . . ?
C4_1 C3_1 H3_1 121.1 . . ?
C5_1 C4_1 C3_1 120.1(6) . . ?
C5_1 C4_1 H4_1 119.9 . . ?
C3_1 C4_1 H4_1 119.9 . . ?
C4_1 C5_1 C6_1 117.5(6) . . ?
C4_1 C5_1 C7_1 122.7(6) . . ?
C6_1 C5_1 C7_1 119.8(6) . . ?
N1_1 C6_1 C5_1 122.0(6) . . ?
N1_1 C6_1 H6_1 119.0 . . ?
C5_1 C6_1 H6_1 119.0 . . ?
C8_1 C7_1 C5_1 179.4(9) . . ?
C7_1 C8_1 C9_1 174.2(8) . . ?
C10_1 C9_1 C13_1 103.6(5) . . ?
C10_1 C9_1 C8_1 129.2(6) . . ?
C13_1 C9_1 C8_1 127.0(7) . . ?
N11_1 C10_1 C9_1 108.5(6) . . ?
N11_1 C10_1 H10_1 125.7 . . ?
C9_1 C10_1 H10_1 125.7 . . ?
C10_1 N11_1 N12_1 111.4(6) . . ?
C10_1 N11_1 C14_1 127.7(6) . . ?
N12_1 N11_1 C14_1 120.9(6) . . ?
C13_1 N12_1 N11_1 104.1(5) . . ?
N12_1 C13_1 C9_1 112.3(6) . . ?
N12_1 C13_1 H13_1 123.9 . . ?
C9_1 C13_1 H13_1 123.9 . . ?
N11_1 C14_1 N15_1 111.9(6) . . ?
N11_1 C14_1 H14A_1 109.2 . . ?
N15_1 C14_1 H14A_1 109.2 . . ?
N11_1 C14_1 H14B_1 109.2 . . ?
N15_1 C14_1 H14B_1 109.2 . . ?
H14A_1 C14_1 H14B_1 107.9 . . ?
C19_1 N15_1 N16_1 112.8(6) . . ?
C19_1 N15_1 C14_1 129.2(6) . . ?
N16_1 N15_1 C14_1 118.0(6) . . ?
C17_1 N16_1 N15_1 104.0(5) . . ?
N16_1 C17_1 C18_1 112.8(6) . . ?
N16_1 C17_1 H17_1 123.6 . . ?
C18_1 C17_1 H17_1 123.6 . . ?
C19_1 C18_1 C17_1 103.3(6) . . ?
C19_1 C18_1 C20_1 128.2(7) . . ?
C17_1 C18_1 C20_1 128.5(7) . . ?
N15_1 C19_1 C18_1 107.2(6) . . ?
N15_1 C19_1 H19_1 126.4 . . ?
C18_1 C19_1 H19_1 126.4 . . ?
C21_1 C20_1 C18_1 175.1(10) . . ?
C20_1 C21_1 C22_1 170.8(9) . . ?
C23_1 C22_1 C27_1 117.8(6) . . ?
C23_1 C22_1 C21_1 125.4(7) . . ?
C27_1 C22_1 C21_1 116.8(7) . . ?
C22_1 C23_1 C24_1 118.6(7) . . ?
C22_1 C23_1 H23_1 120.7 . . ?
C24_1 C23_1 H23_1 120.7 . . ?
C23_1 C24_1 C25_1 119.9(8) . . ?
C23_1 C24_1 H24_1 120.0 . . ?
C25_1 C24_1 H24_1 120.0 . . ?
N26_1 C25_1 C24_1 121.4(7) . . ?
N26_1 C25_1 H25_1 119.3 . . ?
C24_1 C25_1 H25_1 119.3 . . ?
C27_1 N26_1 C25_1 119.2(7) . . ?
C27_1 N26_1 Pd2 119.4(5) . . ?
C25_1 N26_1 Pd2 121.3(5) . . ?
N26_1 C27_1 C22_1 123.0(7) . . ?
N26_1 C27_1 H27_1 118.5 . . ?
C22_1 C27_1 H27_1 118.5 . . ?
C2_2 N1_2 C6_2 119.5(7) . . ?
C2_2 N1_2 Pd1 122.6(6) . . ?
C6_2 N1_2 Pd1 118.0(5) . . ?
N1_2 C2_2 C3_2 122.5(8) . . ?
N1_2 C2_2 H2_2 118.7 . . ?
C3_2 C2_2 H2_2 118.7 . . ?
C2_2 C3_2 C4_2 118.2(8) . . ?
C2_2 C3_2 H3_2 120.9 . . ?
C4_2 C3_2 H3_2 120.9 . . ?
C5_2 C4_2 C3_2 119.3(7) . . ?
C5_2 C4_2 H4_2 120.4 . . ?
C3_2 C4_2 H4_2 120.3 . . ?
C4_2 C5_2 C6_2 117.8(6) . . ?
C4_2 C5_2 C7_2 122.1(7) . . ?
C6_2 C5_2 C7_2 120.1(7) . . ?
N1_2 C6_2 C5_2 122.7(7) . . ?
N1_2 C6_2 H6_2 118.7 . . ?
C5_2 C6_2 H6_2 118.7 . . ?
C8_2 C7_2 C5_2 177.5(10) . . ?
C7_2 C8_2 C9_2 176.3(10) . . ?
C10_2 C9_2 C13_2 103.2(6) . . ?
C10_2 C9_2 C8_2 125.2(8) . . ?
C13_2 C9_2 C8_2 131.6(8) . . ?
N11_2 C10_2 C9_2 108.0(7) . . ?
N11_2 C10_2 H10_2 126.0 . . ?
C9_2 C10_2 H10_2 126.0 . . ?
C10_2 N11_2 N12_2 112.7(6) . . ?
C10_2 N11_2 C14_2 127.9(8) . . ?
N12_2 N11_2 C14_2 119.4(8) . . ?
C13_2 N12_2 N11_2 103.4(6) . . ?
N12_2 C13_2 C9_2 112.7(6) . . ?
N12_2 C13_2 H13_2 123.7 . . ?
C9_2 C13_2 H13_2 123.7 . . ?
N11_2 C14_2 N15_2 111.0(7) . . ?
N11_2 C14_2 H14A_2 109.4 . . ?
N15_2 C14_2 H14A_2 109.4 . . ?
N11_2 C14_2 H14B_2 109.4 . . ?
N15_2 C14_2 H14B_2 109.4 . . ?
H14A_2 C14_2 H14B_2 108.0 . . ?
C19_2 N15_2 N16_2 112.3(6) . . ?
C19_2 N15_2 C14_2 128.5(8) . . ?
N16_2 N15_2 C14_2 119.2(8) . . ?
C17_2 N16_2 N15_2 104.3(6) . . ?
N16_2 C17_2 C18_2 112.8(6) . . ?
N16_2 C17_2 H17_2 123.6 . . ?
C18_2 C17_2 H17_2 123.6 . . ?
C19_2 C18_2 C17_2 103.4(6) . . ?
C19_2 C18_2 C20_2 129.4(8) . . ?
C17_2 C18_2 C20_2 127.2(8) . . ?
N15_2 C19_2 C18_2 107.2(7) . . ?
N15_2 C19_2 H19_2 126.4 . . ?
C18_2 C19_2 H19_2 126.4 . . ?
C21_2 C20_2 C18_2 178.8(11) . . ?
C20_2 C21_2 C22_2 178.9(11) . . ?
C23_2 C22_2 C27_2 117.5(7) . . ?
C23_2 C22_2 C21_2 122.6(7) . . ?
C27_2 C22_2 C21_2 119.8(8) . . ?
C22_2 C23_2 C24_2 120.4(8) . . ?
C22_2 C23_2 H23_2 119.8 . . ?
C24_2 C23_2 H23_2 119.8 . . ?
C23_2 C24_2 C25_2 117.6(9) . . ?
C23_2 C24_2 H24_2 121.2 . . ?
C25_2 C24_2 H24_2 121.2 . . ?
N26_2 C25_2 C24_2 123.2(9) . . ?
N26_2 C25_2 H25_2 118.4 . . ?
C24_2 C25_2 H25_2 118.4 . . ?
C27_2 N26_2 C25_2 118.5(7) . . ?
C27_2 N26_2 Pd2 118.9(6) . . ?
C25_2 N26_2 Pd2 122.3(6) . . ?
N26_2 C27_2 C22_2 122.8(8) . . ?
N26_2 C27_2 H27_2 118.6 . . ?
C22_2 C27_2 H27_2 118.6 . . ?
C2_3 N1_3 C6_3 119.1(6) . . ?
C2_3 N1_3 Pd1 123.1(5) . . ?
C6_3 N1_3 Pd1 117.9(5) . . ?
N1_3 C2_3 C3_3 121.8(7) . . ?
N1_3 C2_3 H2_3 119.1 . . ?
C3_3 C2_3 H2_3 119.1 . . ?
C2_3 C3_3 C4_3 119.4(7) . . ?
C2_3 C3_3 H3_3 120.3 . . ?
C4_3 C3_3 H3_3 120.3 . . ?
C3_3 C4_3 C5_3 119.5(7) . . ?
C3_3 C4_3 H4_3 120.3 . . ?
C5_3 C4_3 H4_3 120.3 . . ?
C4_3 C5_3 C6_3 117.8(6) . . ?
C4_3 C5_3 C7_3 124.6(6) . . ?
C6_3 C5_3 C7_3 117.6(7) . . ?
N1_3 C6_3 C5_3 122.5(7) . . ?
N1_3 C6_3 H6_3 118.8 . . ?
C5_3 C6_3 H6_3 118.8 . . ?
C8_3 C7_3 C5_3 171.2(9) . . ?
C7_3 C8_3 C9_3 173.4(9) . . ?
C13_3 C9_3 C10_3 102.8(6) . . ?
C13_3 C9_3 C8_3 128.2(7) . . ?
C10_3 C9_3 C8_3 129.0(7) . . ?
N11_3 C10_3 C9_3 107.6(6) . . ?
N11_3 C10_3 H10_3 126.2 . . ?
C9_3 C10_3 H10_3 126.2 . . ?
C10_3 N11_3 N12_3 112.1(6) . . ?
C10_3 N11_3 C14_3 128.2(7) . . ?
N12_3 N11_3 C14_3 119.7(8) . . ?
C13_3 N12_3 N11_3 104.0(6) . . ?
N12_3 C13_3 C9_3 113.5(6) . . ?
N12_3 C13_3 H13_3 123.2 . . ?
C9_3 C13_3 H13_3 123.2 . . ?
N11_3 C14_3 N15_3 109.4(7) . . ?
N11_3 C14_3 H14A_3 109.8 . . ?
N15_3 C14_3 H14A_3 109.8 . . ?
N11_3 C14_3 H14B_3 109.8 . . ?
N15_3 C14_3 H14B_3 109.8 . . ?
H14A_3 C14_3 H14B_3 108.3 . . ?
C19_3 N15_3 N16_3 111.5(7) . . ?
C19_3 N15_3 C14_3 126.2(8) . . ?
N16_3 N15_3 C14_3 121.0(8) . . ?
C17_3 N16_3 N15_3 104.5(6) . . ?
N16_3 C17_3 C18_3 112.4(6) . . ?
N16_3 C17_3 H17_3 123.8 . . ?
C18_3 C17_3 H17_3 123.8 . . ?
C19_3 C18_3 C17_3 104.0(6) . . ?
C19_3 C18_3 C20_3 128.3(8) . . ?
C17_3 C18_3 C20_3 127.7(8) . . ?
N15_3 C19_3 C18_3 107.5(7) . . ?
N15_3 C19_3 H19_3 126.3 . . ?
C18_3 C19_3 H19_3 126.3 . . ?
C21_3 C20_3 C18_3 177.1(10) . . ?
C20_3 C21_3 C22_3^a 171.6(12) . . ?
C20_3 C21_3 C22_3^b 174.7(11) . . ?
C23_3^a C22_3^a C27_3^a 119.3(8) . . ?
C23_3^a C22_3^a C21_3 118.2(10) . . ?
C27_3^a C22_3^a C21_3 122.5(11) . . ?
C24_3^a C23_3^a C22_3^a 118.1(10) . . ?
C24_3^a C23_3^a H23_3^a 121.0 . . ?
C22_3^a C23_3^a H23_3^a 121.0 . . ?
C25_3^a C24_3^a C23_3^a 118.7(11) . . ?
C25_3^a C24_3^a H24_3^a 120.7 . . ?
C23_3^a C24_3^a H24_3^a 120.7 . . ?
N26_3^a C25_3^a C24_3^a 123.9(11) . . ?
N26_3^a C25_3^a H25_3^a 118.1 . . ?
C24_3^a C25_3^a H25_3^a 118.1 . . ?
C25_3^a N26_3^a C27_3^a 117.8(10) . . ?
C25_3^a N26_3^a Pd2 118.4(10) . . ?
C27_3^a N26_3^a Pd2 123.6(10) . . ?
N26_3^a C27_3^a C22_3^a 122.2(10) . . ?
N26_3^a C27_3^a H27_3^a 118.9 . . ?
C22_3^a C27_3^a H27_3^a 118.9 . . ?
C23_3^b C22_3^b C27_3^b 115.4(8) . . ?
C23_3^b C22_3^b C21_3 124.1(11) . . ?
C27_3^b C22_3^b C21_3 120.5(12) . . ?
C24_3^b C23_3^b C22_3^b 120.7(10) . . ?
C24_3^b C23_3^b H23A_3^b 119.7 . . ?
C22_3^b C23_3^b H23A_3^b 119.7 . . ?
C25_3^b C24_3^b C23_3^b 118.9(11) . . ?
C25_3^b C24_3^b H24A_3^b 120.5 . . ?
C23_3^b C24_3^b H24A_3^b 120.5 . . ?
N26_3^b C25_3^b C24_3^b 121.3(11) . . ?
N26_3^b C25_3^b H25A_3^b 119.3 . . ?
C24_3^b C25_3^b H25A_3^b 119.3 . . ?
C27_3^b N26_3^b C25_3^b 119.8(11) . . ?
C27_3^b N26_3^b Pd2 123.5(11) . . ?
C25_3^b N26_3^b Pd2 116.4(11) . . ?
N26_3^b C27_3^b C22_3^b 123.8(10) . . ?
N26_3^b C27_3^b H27A_3^b 118.1 . . ?
C22_3^b C27_3^b H27A_3^b 118.1 . . ?
C2_4 N1_4 C6_4 119.9(6) . . ?
C2_4 N1_4 Pd1 122.1(5) . . ?
C6_4 N1_4 Pd1 118.0(5) . . ?
N1_4 C2_4 C3_4 122.0(7) . . ?
N1_4 C2_4 H2_4 119.0 . . ?
C3_4 C2_4 H2_4 119.0 . . ?
C4_4 C3_4 C2_4 118.3(7) . . ?
C4_4 C3_4 H3_4 120.8 . . ?
C2_4 C3_4 H3_4 120.8 . . ?
C3_4 C4_4 C5_4 120.2(7) . . ?
C3_4 C4_4 H4_4 119.9 . . ?
C5_4 C4_4 H4_4 119.9 . . ?
C6_4 C5_4 C4_4 117.3(6) . . ?
C6_4 C5_4 C7_4 120.0(7) . . ?
C4_4 C5_4 C7_4 122.7(6) . . ?
N1_4 C6_4 C5_4 122.4(7) . . ?
N1_4 C6_4 H6_4 118.8 . . ?
C5_4 C6_4 H6_4 118.8 . . ?
C8_4 C7_4 C5_4 174.5(9) . . ?
C7_4 C8_4 C9_4 178.6(9) . . ?
C10_4 C9_4 C13_4 103.9(6) . . ?
C10_4 C9_4 C8_4 129.5(6) . . ?
C13_4 C9_4 C8_4 126.5(7) . . ?
N11_4 C10_4 C9_4 107.6(6) . . ?
N11_4 C10_4 H10_4 126.2 . . ?
C9_4 C10_4 H10_4 126.2 . . ?
C10_4 N11_4 N12_4 112.0(6) . . ?
C10_4 N11_4 C14_4 129.3(7) . . ?
N12_4 N11_4 C14_4 118.5(7) . . ?
C13_4 N12_4 N11_4 104.3(5) . . ?
N12_4 C13_4 C9_4 112.1(6) . . ?
N12_4 C13_4 H13_4 123.9 . . ?
C9_4 C13_4 H13_4 123.9 . . ?
N11_4 C14_4 N15_4 112.3(6) . . ?
N11_4 C14_4 H14A_4 109.2 . . ?
N15_4 C14_4 H14A_4 109.2 . . ?
N11_4 C14_4 H14B_4 109.2 . . ?
N15_4 C14_4 H14B_4 109.2 . . ?
H14A_4 C14_4 H14B_4 107.9 . . ?
C19_4 N15_4 N16_4 111.9(6) . . ?
C19_4 N15_4 C14_4 128.0(7) . . ?
N16_4 N15_4 C14_4 120.0(7) . . ?
C17_4 N16_4 N15_4 103.9(6) . . ?
N16_4 C17_4 C18_4 113.0(6) . . ?
N16_4 C17_4 H17_4 123.5 . . ?
C18_4 C17_4 H17_4 123.5 . . ?
C19_4 C18_4 C17_4 103.3(6) . . ?
C19_4 C18_4 C20_4 129.0(7) . . ?
C17_4 C18_4 C20_4 127.6(8) . . ?
N15_4 C19_4 C18_4 107.8(6) . . ?
N15_4 C19_4 H19_4 126.1 . . ?
C18_4 C19_4 H19_4 126.1 . . ?
C21_4 C20_4 C18_4 176.7(9) . . ?
C20_4 C21_4 C22_4 176.8(9) . . ?
C23_4 C22_4 C27_4 117.5(6) . . ?
C23_4 C22_4 C21_4 121.7(7) . . ?
C27_4 C22_4 C21_4 120.8(7) . . ?
C24_4 C23_4 C22_4 119.9(7) . . ?
C24_4 C23_4 H23_4 120.0 . . ?
C22_4 C23_4 H23_4 120.0 . . ?
C25_4 C24_4 C23_4 119.5(8) . . ?
C25_4 C24_4 H24_4 120.3 . . ?
C23_4 C24_4 H24_4 120.3 . . ?
N26_4 C25_4 C24_4 121.4(8) . . ?
N26_4 C25_4 H25_4 119.3 . . ?
C24_4 C25_4 H25_4 119.3 . . ?
C27_4 N26_4 C25_4 119.3(7) . . ?
C27_4 N26_4 Pd2 120.7(5) . . ?
C25_4 N26_4 Pd2 119.7(6) . . ?
N26_4 C27_4 C22_4 122.4(7) . . ?
N26_4 C27_4 H27_4 118.8 . . ?
C22_4 C27_4 H27_4 118.8 . . ?
Cl4_5 C1_5 Cl2_5 111.7(6) . . ?
Cl4_5 C1_5 Cl3_5 109.4(6) . . ?
Cl2_5 C1_5 Cl3_5 111.3(6) . . ?
Cl4_5 C1_5 H1_5 108.1 . . ?
Cl2_5 C1_5 H1_5 108.1 . . ?
Cl3_5 C1_5 H1_5 108.1 . . ?
Cl4_6^a C1_6^a Cl3_6^a 113.9(13) . . ?
Cl4_6^a C1_6^a Cl2_6^a 108.2(11) . . ?
Cl3_6^a C1_6^a Cl2_6^a 109.6(12) . . ?
Cl4_6^a C1_6^a H1_6^a 108.3 . . ?
Cl3_6^a C1_6^a H1_6^a 108.3 . . ?
Cl2_6^a C1_6^a H1_6^a 108.3 . . ?
Cl4_6^b C1_6^b Cl3_6^b 107(3) . . ?
Cl4_6^b C1_6^b Cl2_6^b 110(2) . . ?
Cl3_6^b C1_6^b Cl2_6^b 111(2) . . ?
Cl4_6^b C1_6^b H1A_6^b 109.4 . . ?
Cl3_6^b C1_6^b H1A_6^b 109.4 . . ?
Cl2_6^b C1_6^b H1A_6^b 109.4 . . ?
F3_7^a B1_7^a F2_7^a 117(3) . . ?
F3_7^a B1_7^a F4_7^a 112(3) . . ?
F2_7^a B1_7^a F4_7^a 116(3) . . ?
F3_7^a B1_7^a F5_7^a 111(3) . . ?
F2_7^a B1_7^a F5_7^a 105(3) . . ?
F4_7^a B1_7^a F5_7^a 93(3) . . ?
O3_8 Cl1_8 O5_8 113.6(5) . . ?
O3_8 Cl1_8 O2_8 112.6(6) . . ?
O5_8 Cl1_8 O2_8 108.2(6) . . ?
O3_8 Cl1_8 O4_8 106.7(6) . . ?
O5_8 Cl1_8 O4_8 106.8(5) . . ?
O2_8 Cl1_8 O4_8 108.8(5) . . ?
O5_9^a Cl1_9 O3_9 111.4(11) . . ?
O5_9^a Cl1_9 O4_9^a 118.7(15) . . ?
O3_9 Cl1_9 O4_9^a 109.9(8) . . ?
O3_9 Cl1_9 O4_9^b 121.2(14) . . ?
O5_9^a Cl1_9 O2_9^a 100.0(12) . . ?
O3_9 Cl1_9 O2_9^a 105.5(8) . . ?
O4_9^a Cl1_9 O2_9^a 110.2(14) . . ?
O3_9 Cl1_9 O2_9^b 106.2(9) . . ?
O4_9^b Cl1_9 O2_9^b 112.0(17) . . ?
O3_9 Cl1_9 O5_9^b 112.7(11) . . ?
O4_9^b Cl1_9 O5_9^b 104.8(16) . . ?
O2_9^b Cl1_9 O5_9^b 97.4(15) . . ?
O5_10^b Cl1_10^b O4_10^b 140.3(16) . . ?
O5_10^b Cl1_10^b O3_10^b 105.3(18) . . ?
O4_10^b Cl1_10^b O3_10^b 107.2(13) . . ?
O5_10^b Cl1_10^b O2_10^b 98.4(14) . . ?
O4_10^b Cl1_10^b O2_10^b 94.3(14) . . ?
O3_10^b Cl1_10^b O2_10^b 105.4(16) . . ?

_refine_diff_density_max         1.519
_refine_diff_density_min         -1.032
_refine_diff_density_rms         0.114



loop_
_shelx_include_file_name
_shelx_include_file
_shelx_include_file_checksum
CLO.restraints.dfix
;
REM Generated by grade2 version 1.7.0rc1
REM from mol2_file (with ccdc) upload.mol2
REM using RDKit 2023.09.6

REM bonds:
REM bond CL1-O2 source: input_mol2_coords
DFIX_CLO 1.450 0.030 CL1 O2
REM bond CL1-O3 source: input_mol2_coords
DFIX_CLO 1.450 0.030 CL1 O3
REM bond CL1-O4 source: input_mol2_coords
DFIX_CLO 1.450 0.030 CL1 O4
REM bond CL1-O5 source: input_mol2_coords
DFIX_CLO 1.450 0.030 CL1 O5

REM angles SHELX uses 1,3 distance restraints for angles,
REM these are derived by trig from the grade angle and two bond lengths:
REM angle O2-CL1-O3 ang=109.5,3.0 b12=1.450,0.030 b23=1.450,0.030
REM angle O2-CL1-O3 sources: input_mol2_coords
DANG_CLO 2.368 0.056 O2 O3
REM angle O2-CL1-O4 ang=109.5,3.0 b12=1.450,0.030 b23=1.450,0.030
REM angle O2-CL1-O4 sources: input_mol2_coords
DANG_CLO 2.368 0.056 O2 O4
REM angle O2-CL1-O5 ang=109.5,3.0 b12=1.450,0.030 b23=1.450,0.030
REM angle O2-CL1-O5 sources: input_mol2_coords
DANG_CLO 2.368 0.056 O2 O5
REM angle O3-CL1-O4 ang=109.5,3.0 b12=1.450,0.030 b23=1.450,0.030
REM angle O3-CL1-O4 sources: input_mol2_coords
DANG_CLO 2.368 0.056 O3 O4
REM angle O3-CL1-O5 ang=109.5,3.0 b12=1.450,0.030 b23=1.450,0.030
REM angle O3-CL1-O5 sources: input_mol2_coords
DANG_CLO 2.368 0.056 O3 O5
REM angle O4-CL1-O5 ang=109.5,3.0 b12=1.450,0.030 b23=1.450,0.030
REM angle O4-CL1-O5 sources: input_mol2_coords
DANG_CLO 2.368 0.056 O4 O5
;
40360
grade-LIG.dfix
;
REM Produced by Grade Web Server http://grade.globalphasing.org
REM --------- service provided by Global Phasing Ltd. ---------
REM
REM GEN: Generated by GRADE 1.2.13 (August 12 2017)
REM GEN: from mol2 file
REM GEN: using MOGUL 1.8.0(224370), CSD as540be, with quantum mechanics RM1
REM Compound InChI IRUNNIJZVVSGGV-UHFFFAOYSA-N
REM Compound full name ligand
REM
REM Number of restraints found:
REM Bond lengths
REM     lengths/sigmas set by mogul                28
REM     bonds to hydrogen set to neutron values    14
REM     bonds lengths set by partial QM             2
REM Bond Angles
REM     angles/sigmas set by mogul                 28
REM     non-H angles set by partial QM             11
REM     H bond angles set by partial QM            29
REM Trigonal planes (atoms bonded to 3 others that are held flat)
REM     trigonal atoms from 3 mogul bond angles     2
REM     atoms NOT trigonal from 3 mogul angles      0
REM     trigonal atoms from partial QM             16
REM     atoms not trigonal from partial QM          0
REM Torsions and 1-4 planes
REM     bonds where mogul states cis/trans          0
REM     bonds mogul indicates flat                  0
REM     bonds mogul indicates 3-fold staggered      0
REM     bonds mogul indicates not flat              0
REM     in flat 5/6 membered rings after PQM       22
REM     other flat bonds after partial QM           6
REM     sp3-sp3 set 3-fold staggered by QM          0
REM     All other torsions (unrestrained)           2
REM Total charge set to 0
REM Bonds defined by QM have a sigma set to 0.030 Angs
REM Angles defined by QM have a sigma set to 3.0 degrees

REM grade-cif2shelx output
REM Version: 0.0.5 <Dec 20 2013>
REM grade-cif2shelx extracts restraints from a grade CIF file
REM and translates them into SHELX syntax.
REM authors Oliver Smart and Julian Holstein.

REM bonds:
DFIX_LIG 1.333 0.012 C2 N1
DFIX_LIG 1.335 0.011 C6 N1
DFIX_LIG 1.379 0.015 C2 C3
DFIX_LIG 1.384 0.011 C3 C4
DFIX_LIG 1.393 0.011 C4 C5
DFIX_LIG 1.396 0.010 C5 C6
DFIX_LIG 1.436 0.009 C5 C7
DFIX_LIG 1.197 0.010 C7 C8
DFIX_LIG 1.430 0.008 C8 C9
DFIX_LIG 1.408 0.030 C10 C9
DFIX_LIG 1.403 0.007 C13 C9
DFIX_LIG 1.341 0.011 C10 N11
DFIX_LIG 1.356 0.008 N11 N12
DFIX_LIG 1.460 0.023 C14 N11
DFIX_LIG 1.323 0.010 C13 N12
DFIX_LIG 1.460 0.023 C14 N15
DFIX_LIG 1.356 0.008 N15 N16
DFIX_LIG 1.341 0.011 C19 N15
DFIX_LIG 1.323 0.010 C17 N16
DFIX_LIG 1.403 0.007 C17 C18
DFIX_LIG 1.408 0.030 C18 C19
DFIX_LIG 1.430 0.008 C18 C20
DFIX_LIG 1.197 0.010 C20 C21
DFIX_LIG 1.436 0.009 C21 C22
DFIX_LIG 1.393 0.011 C22 C23
DFIX_LIG 1.396 0.010 C22 C27
DFIX_LIG 1.384 0.011 C23 C24
DFIX_LIG 1.379 0.015 C24 C25
DFIX_LIG 1.333 0.012 C25 N26
DFIX_LIG 1.335 0.011 C27 N26

REM angles SHELX uses 1,3 distance restraints for angles,
REM these are derived by trig from the grade angle and two bond lengths:
REM C2 N1 C6 ang=116.9,1.0 b12=1.333,0.012 b23=1.335,0.011
DANG_LIG 2.274 0.018 C2 C6
REM C3 C2 N1 ang=123.3,0.8 b12=1.379,0.015 b23=1.333,0.012
DANG_LIG 2.387 0.019 C3 N1
REM C2 C3 C4 ang=118.9,0.8 b12=1.379,0.015 b23=1.384,0.011
DANG_LIG 2.379 0.019 C2 C4
REM C3 C4 C5 ang=120.1,1.0 b12=1.384,0.011 b23=1.393,0.011
DANG_LIG 2.406 0.018 C3 C5
REM C4 C5 C6 ang=117.7,0.7 b12=1.393,0.011 b23=1.396,0.010
DANG_LIG 2.387 0.015 C4 C6
REM C4 C5 C7 ang=120.6,1.1 b12=1.393,0.011 b23=1.436,0.009
DANG_LIG 2.457 0.018 C4 C7
REM C6 C5 C7 ang=121.0,1.4 b12=1.396,0.010 b23=1.436,0.009
DANG_LIG 2.465 0.021 C6 C7
REM C5 C6 N1 ang=123.6,0.6 b12=1.396,0.010 b23=1.335,0.011
DANG_LIG 2.407 0.015 C5 N1
REM C5 C7 C8 ang=177.1,1.9 b12=1.436,0.009 b23=1.197,0.010
DANG_LIG 2.632 0.013 C5 C8
REM C7 C8 C9 ang=177.0,3.0 b12=1.197,0.010 b23=1.430,0.008
DANG_LIG 2.626 0.013 C7 C9
REM C10 C9 C8 ang=128.4,3.0 b12=1.408,0.030 b23=1.430,0.008
DANG_LIG 2.555 0.043 C10 C8
REM C13 C9 C8 ang=128.0,3.0 b12=1.403,0.007 b23=1.430,0.008
DANG_LIG 2.546 0.034 C13 C8
REM C10 C9 C13 ang=103.4,3.0 b12=1.408,0.030 b23=1.403,0.007
DANG_LIG 2.206 0.052 C10 C13
REM C9 C10 N11 ang=106.7,0.4 b12=1.408,0.030 b23=1.341,0.011
DANG_LIG 2.206 0.027 C9 N11
REM C10 N11 N12 ang=112.4,0.6 b12=1.341,0.011 b23=1.356,0.008
DANG_LIG 2.241 0.014 C10 N12
REM C10 N11 C14 ang=126.5,3.0 b12=1.341,0.011 b23=1.460,0.023
DANG_LIG 2.502 0.040 C10 C14
REM C14 N11 N12 ang=120.6,1.5 b12=1.460,0.023 b23=1.356,0.008
DANG_LIG 2.447 0.028 C14 N12
REM C13 N12 N11 ang=104.6,0.4 b12=1.323,0.010 b23=1.356,0.008
DANG_LIG 2.120 0.012 C13 N11
REM C9 C13 N12 ang=112.8,0.6 b12=1.403,0.007 b23=1.323,0.010
DANG_LIG 2.271 0.013 C9 N12
REM N11 C14 N15 ang=112.5,3.0 b12=1.460,0.023 b23=1.460,0.023
DANG_LIG 2.428 0.050 N11 N15
REM C14 N15 N16 ang=120.6,1.5 b12=1.460,0.023 b23=1.356,0.008
DANG_LIG 2.447 0.028 C14 N16
REM C14 N15 C19 ang=126.7,3.0 b12=1.460,0.023 b23=1.341,0.011
DANG_LIG 2.504 0.040 C14 C19
REM C19 N15 N16 ang=112.4,0.6 b12=1.341,0.011 b23=1.356,0.008
DANG_LIG 2.241 0.014 C19 N16
REM C17 N16 N15 ang=104.6,0.4 b12=1.323,0.010 b23=1.356,0.008
DANG_LIG 2.120 0.012 C17 N15
REM C18 C17 N16 ang=112.8,0.6 b12=1.403,0.007 b23=1.323,0.010
DANG_LIG 2.271 0.013 C18 N16
REM C17 C18 C19 ang=103.4,3.0 b12=1.403,0.007 b23=1.408,0.030
DANG_LIG 2.206 0.052 C17 C19
REM C17 C18 C20 ang=127.9,3.0 b12=1.403,0.007 b23=1.430,0.008
DANG_LIG 2.545 0.034 C17 C20
REM C19 C18 C20 ang=128.4,3.0 b12=1.408,0.030 b23=1.430,0.008
DANG_LIG 2.555 0.043 C19 C20
REM C18 C19 N15 ang=106.7,0.4 b12=1.408,0.030 b23=1.341,0.011
DANG_LIG 2.206 0.027 C18 N15
REM C18 C20 C21 ang=177.0,3.0 b12=1.430,0.008 b23=1.197,0.010
DANG_LIG 2.626 0.013 C18 C21
REM C20 C21 C22 ang=177.1,1.9 b12=1.197,0.010 b23=1.436,0.009
DANG_LIG 2.632 0.013 C20 C22
REM C21 C22 C23 ang=120.6,1.1 b12=1.436,0.009 b23=1.393,0.011
DANG_LIG 2.457 0.018 C21 C23
REM C21 C22 C27 ang=121.0,1.4 b12=1.436,0.009 b23=1.396,0.010
DANG_LIG 2.465 0.021 C21 C27
REM C23 C22 C27 ang=117.7,0.7 b12=1.393,0.011 b23=1.396,0.010
DANG_LIG 2.387 0.015 C23 C27
REM C22 C23 C24 ang=120.1,1.0 b12=1.393,0.011 b23=1.384,0.011
DANG_LIG 2.406 0.018 C22 C24
REM C23 C24 C25 ang=118.9,0.8 b12=1.384,0.011 b23=1.379,0.015
DANG_LIG 2.379 0.019 C23 C25
REM C24 C25 N26 ang=123.3,0.8 b12=1.379,0.015 b23=1.333,0.012
DANG_LIG 2.387 0.019 C24 N26
REM C25 N26 C27 ang=116.9,1.0 b12=1.333,0.012 b23=1.335,0.011
DANG_LIG 2.274 0.018 C25 C27
REM C22 C27 N26 ang=123.6,0.6 b12=1.396,0.010 b23=1.335,0.011
DANG_LIG 2.407 0.015 C22 N26

REM planes:
REM plane csd-C22
FLAT_LIG C22 C21 C23 C27
REM plane csd-C5
FLAT_LIG C5 C4 C6 C7
REM plane qm-C18
FLAT_LIG C18 C17 C20 C19
REM plane qm-C9
FLAT_LIG C9 C8 C13 C10
REM plane qm-N11
FLAT_LIG N11 C10 N12 C14
REM plane qm-N15
FLAT_LIG N15 C14 N16 C19
REM plane qmf-01
FLAT_LIG C4 C5 C7 C8
REM plane qmf-02
FLAT_LIG C5 C7 C8 C9
REM plane qmf-03
FLAT_LIG C7 C8 C9 C13
REM plane qmf-04
FLAT_LIG C17 C18 C20 C21
REM plane qmf-05
FLAT_LIG C18 C20 C21 C22
REM plane qmf-06
FLAT_LIG C20 C21 C22 C23
REM plane ring5A-1
FLAT_LIG C9 C10 N11 N12
REM plane ring5A-2
FLAT_LIG C10 N11 N12 C13
REM plane ring5A-3
FLAT_LIG N11 N12 C13 C9
REM plane ring5A-4
FLAT_LIG N12 C13 C9 C10
REM plane ring5A-5
FLAT_LIG C13 C9 C10 N11
REM plane ring5B-1
FLAT_LIG N15 N16 C17 C18
REM plane ring5B-2
FLAT_LIG N16 C17 C18 C19
REM plane ring5B-3
FLAT_LIG C17 C18 C19 N15
REM plane ring5B-4
FLAT_LIG C18 C19 N15 N16
REM plane ring5B-5
FLAT_LIG C19 N15 N16 C17
REM plane ring6A-1
FLAT_LIG N1 C2 C3 C4
REM plane ring6A-2
FLAT_LIG C2 C3 C4 C5
REM plane ring6A-3
FLAT_LIG C3 C4 C5 C6
REM plane ring6A-4
FLAT_LIG C4 C5 C6 N1
REM plane ring6A-5
FLAT_LIG C5 C6 N1 C2
REM plane ring6A-6
FLAT_LIG C6 N1 C2 C3
REM plane ring6B-1
FLAT_LIG C22 C23 C24 C25
REM plane ring6B-2
FLAT_LIG C23 C24 C25 N26
REM plane ring6B-3
FLAT_LIG C24 C25 N26 C27
REM plane ring6B-4
FLAT_LIG C25 N26 C27 C22
REM plane ring6B-5
FLAT_LIG N26 C27 C22 C23
REM plane ring6B-6
FLAT_LIG C27 C22 C23 C24
;
79082
grade-BF4.dfix
;
REM Produced by Grade Web Server http://grade.globalphasing.org
REM --------- service provided by Global Phasing Ltd. ---------
REM
REM GEN: Generated by GRADE 1.2.13 (August 12 2017)
REM GEN: from mol2 file
REM GEN: using MOGUL 1.8.0(224370), CSD as540be, with quantum mechanics AM1
REM Compound InChI OADPYROAGNTBKO-UHFFFAOYSA-N
REM Compound full name borate
REM
REM Number of restraints found:
REM Bond lengths
REM     lengths/sigmas set by mogul                 4
REM     bonds to hydrogen set to neutron values     0
REM     bonds lengths set by partial QM             0
REM Bond Angles
REM     angles/sigmas set by mogul                  6
REM     non-H angles set by partial QM              0
REM     H bond angles set by partial QM             0
REM Trigonal planes (atoms bonded to 3 others that are held flat)
REM     trigonal atoms from 3 mogul bond angles     0
REM     atoms NOT trigonal from 3 mogul angles      0
REM     trigonal atoms from partial QM              0
REM     atoms not trigonal from partial QM          0
REM Torsions and 1-4 planes
REM     bonds where mogul states cis/trans          0
REM     bonds mogul indicates flat                  0
REM     bonds mogul indicates 3-fold staggered      0
REM     bonds mogul indicates not flat              0
REM     in flat 5/6 membered rings after PQM        0
REM     other flat bonds after partial QM           0
REM     sp3-sp3 set 3-fold staggered by QM          0
REM     All other torsions (unrestrained)           0
REM Total charge set to -1
REM Bonds defined by QM have a sigma set to 0.030 Angs
REM Angles defined by QM have a sigma set to 3.0 degrees

REM grade-cif2shelx output
REM Version: 0.0.5 <Dec 20 2013>
REM grade-cif2shelx extracts restraints from a grade CIF file
REM and translates them into SHELX syntax.
REM authors Oliver Smart and Julian Holstein.

REM bonds:
DFIX_BF4 1.375 0.032 B1 F2
DFIX_BF4 1.375 0.032 B1 F3
DFIX_BF4 1.375 0.032 B1 F4
DFIX_BF4 1.375 0.032 B1 F5

REM angles SHELX uses 1,3 distance restraints for angles,
REM these are derived by trig from the grade angle and two bond lengths:
REM F2 B1 F3 ang=109.5,5.0 b12=1.375,0.032 b23=1.375,0.032
DANG_BF4 2.246 0.078 F2 F3
REM F2 B1 F4 ang=109.5,5.0 b12=1.375,0.032 b23=1.375,0.032
DANG_BF4 2.246 0.078 F2 F4
REM F3 B1 F4 ang=109.5,5.0 b12=1.375,0.032 b23=1.375,0.032
DANG_BF4 2.246 0.078 F3 F4
REM F2 B1 F5 ang=109.5,5.0 b12=1.375,0.032 b23=1.375,0.032
DANG_BF4 2.246 0.078 F2 F5
REM F3 B1 F5 ang=109.5,5.0 b12=1.375,0.032 b23=1.375,0.032
DANG_BF4 2.246 0.078 F3 F5
REM F4 B1 F5 ang=109.5,5.0 b12=1.375,0.032 b23=1.375,0.032
DANG_BF4 2.246 0.078 F4 F5
;
7769
grade-CHL.dfix
;
REM Produced by Grade Web Server http://grade.globalphasing.org
REM --------- service provided by Global Phasing Ltd. ---------
REM
REM GEN: Generated by GRADE 1.2.19 (Nov 11 2019)
REM GEN: from mol2 file
REM GEN: using MOGUL 1.8.5(274361), CSD as541be, with quantum mechanics RM1
REM Compound InChI HEDRZPFGACZZDS-UHFFFAOYSA-N
REM Compound full name chloroform_
REM
REM Number of restraints found:
REM Bond lengths
REM     lengths/sigmas set by mogul                 0
REM     bonds to hydrogen set to neutron values     1
REM     bonds lengths set by partial QM             3
REM Bond Angles
REM     angles/sigmas set by mogul                  0
REM     non-H angles set by partial QM              3
REM     H bond angles set by partial QM             3
REM Trigonal planes (atoms bonded to 3 others that are held flat)
REM     trigonal atoms from 3 mogul bond angles     0
REM     atoms NOT trigonal from 3 mogul angles      0
REM     trigonal atoms from partial QM              0
REM     atoms not trigonal from partial QM          0
REM Torsions and 1-4 planes
REM     bonds where mogul states cis/trans          0
REM     bonds mogul indicates flat                  0
REM     bonds mogul indicates 3-fold staggered      0
REM     bonds mogul indicates not flat              0
REM     in flat 5/6 membered rings after PQM        0
REM     other flat bonds after partial QM           0
REM     sp3-sp3 set 3-fold staggered by QM          0
REM     All other torsions (unrestrained)           0
REM Total charge set to 0
REM Bonds defined by QM have a sigma set to 0.030 Angs
REM Angles defined by QM have a sigma set to 3.0 degrees

REM grade-cif2shelx output
REM Version: 0.0.5 <Dec 20 2013>
REM grade-cif2shelx extracts restraints from a grade CIF file
REM and translates them into SHELX syntax.
REM authors Oliver Smart and Julian Holstein.

REM bonds:
DFIX_CHL 1.776 0.030 C1 CL4
DFIX_CHL 1.776 0.030 C1 CL3
DFIX_CHL 1.776 0.030 C1 CL2

REM angles SHELX uses 1,3 distance restraints for angles,
REM these are derived by trig from the grade angle and two bond lengths:
REM CL3 C1 CL4 ang=108.1,3.0 b12=1.776,0.030 b23=1.776,0.030
DANG_CHL 2.875 0.064 CL3 CL4
REM CL2 C1 CL4 ang=108.1,3.0 b12=1.776,0.030 b23=1.776,0.030
DANG_CHL 2.875 0.064 CL2 CL4
REM CL2 C1 CL3 ang=108.1,3.0 b12=1.776,0.030 b23=1.776,0.030
DANG_CHL 2.875 0.064 CL2 CL3
;
3646

# start Validation Reply Form
_vrf_RINTA01_ClO4_2              
;
PROBLEM: The value of Rint is greater than 0.12
RESPONSE: The crystals are composed of a complex porous molecule and contain a high portion of disordered solvent. Despite being measured at the highly brilliant MX1 beam, higher resolution data could not be obtained. Moreover, special care has been taken to model this type of macromolecular structure. Resulting R values are not ideal in small molecule terms, but density maps suggest a good agreement of the observed electron density and the molecular model
;
_vrf_PLAT020_ClO4_2              
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.131 Report
RESPONSE: The crystals are composed of a complex porous molecule and contain a high portion of disordered solvent. Despite being measured at the highly brilliant MX1 beam, higher resolution data could not be obtained. Moreover, special care has been taken to model this type of macromolecular structure. Resulting R values are not ideal in small molecule terms, but density maps suggest a good agreement of the observed electron density and the molecular model
;
_vrf_PLAT084_ClO4_2              
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.32 Report
RESPONSE: The crystals are composed of a complex porous molecule and contain a high portion of disordered solvent. Despite being measured at the highly brilliant MX1 beam, higher resolution data could not be obtained. Moreover, special care has been taken to model this type of macromolecular structure. Resulting R values are not ideal in small molecule terms, but density maps suggest a good agreement of the observed electron density and the molecular model
;
_vrf_PLAT234_ClO4_2              
;
PROBLEM: Large Hirshfeld Difference Cl1_9    --O2_9^A   .       0.22 Ang.  
RESPONSE: The disorder of these atoms was modelled and the occupancy was carefully considered. 
;
_vrf_PLAT243_ClO4_2              
;
PROBLEM: High   'Solvent' Ueq as Compared to Neighbors of      Cl1_9 Check 
RESPONSE: We have checked this atom and it has been assigned correctly
;
_vrf_PLAT250_ClO4_2              
;
PROBLEM: Large U3/U1 Ratio for <U(i,j)> Tensor(Resd    1)        2.6 Note  
RESPONSE: We have attempted to model the disorder of the pyridine ligand as accurately as possible. Higher order data could not be obtained and the density maps suggest a good agreement of the observed electron density and the molecular model
;
_vrf_PLAT260_ClO4_2              
;
PROBLEM: Large Average Ueq of Residue Including     Cl1_9      0.139 Check 
RESPONSE: Where appropriate, the disorder of these atoms was modelled and the occupancy was carefully considered
;
_vrf_PLAT342_ClO4_2              
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01119 Ang.  
RESPONSE: The crystals are composed of a complex porous molecule and contain a high portion of disordered solvent. Despite being measured at the highly brilliant MX1 beam, higher resolution data could not be obtained. Moreover, special care has been taken to model this type of macromolecular structure. Resulting R values are not ideal in small molecule terms, but density maps suggest a good agreement of the observed electron density and the molecular model
;
_vrf_PLAT431_ClO4_2              
;
PROBLEM: Short Inter HL..A Contact  Cl4_5    ..N12_3    .       3.19 Ang.  
RESPONSE: These atoms are involved in a halogen bond interaction, hence the short distance.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_Cl_2
_database_code_depnum_ccdc_archive 'CCDC 2372764'
loop_
_audit_author_name
_audit_author_address
'Witold Bloch'
;Flinders University
Australia
;
_audit_update_record             
;
2024-10-22 deposited with the CCDC.	2024-10-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'(C84 H56 N24 Pd2)4, (B F4)14, (Cl)2, (C H Cl3)23, (C2 H3 N)10'
_chemical_formula_sum            'C379 H277 B14 Cl71 F56 N106 Pd8'
_chemical_formula_weight         10899.54

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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'

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

_cell_length_a                   14.916(3)
_cell_length_b                   27.009(5)
_cell_length_c                   58.190(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     23443(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    37853
_cell_measurement_theta_min      0.67
_cell_measurement_theta_max      27.06

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_F_000             10884
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    0.790
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'MX2 Beamline Australian Synchrotron'
_diffrn_measurement_device_type  'ADSC Quantum 315r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            231293
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_av_R_equivalents  0.1053
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -69
_diffrn_reflns_limit_l_max       69
_diffrn_reflns_theta_min         1.400
_diffrn_reflns_theta_max         25.093
_diffrn_reflns_theta_full        25.093
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             20739
_reflns_number_gt                14077
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       'BluIce (McPhillips, 2002)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_structure_solution    'SHELXT-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (Huebschle, 2014)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_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)+(0.2000P)²] 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         20739
_refine_ls_number_parameters     1557
_refine_ls_number_restraints     3935
_refine_ls_R_factor_all          0.1433
_refine_ls_R_factor_gt           0.1212
_refine_ls_wR_factor_ref         0.4229
_refine_ls_wR_factor_gt          0.4093
_refine_ls_goodness_of_fit_ref   1.605
_refine_ls_restrained_S_all      1.501
_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
Pd1 Pd 0.47577(6) 0.22872(4) 0.94590(2) 0.1043(3) Uani 1 1 d . U . . .
Cl1 Cl 0.500000 0.24133(12) 0.750000 0.0810(7) Uani 1 2 d S T P . .
Pd2 Pd 0.49113(4) 0.22697(3) 0.69316(2) 0.0822(3) Uani 1 1 d . U . . .
C8_1 C 0.1206(6) 0.2832(4) 0.88877(12) 0.102(2) Uani 1 1 d D U . . .
C9_1 C 0.0757(5) 0.2943(3) 0.86766(12) 0.103(2) Uani 1 1 d D U . . .
C10_1 C 0.0757(5) 0.3383(3) 0.85630(15) 0.102(2) Uani 1 1 d D U . . .
H10_1 H 0.103202 0.367455 0.861082 0.123 Uiso 1 1 calc R U . . .
N11_1 N 0.0283(4) 0.3317(2) 0.83677(12) 0.0966(19) Uani 1 1 d D U . . .
N12_1 N -0.0053(5) 0.2850(3) 0.83506(13) 0.107(2) Uani 1 1 d D U . . .
C13_1 C 0.0247(6) 0.2624(3) 0.85387(15) 0.107(3) Uani 1 1 d D U . . .
H13_1 H 0.013159 0.229407 0.857430 0.128 Uiso 1 1 calc R U . . .
C14_1 C 0.0218(5) 0.3670(4) 0.81833(15) 0.097(2) Uani 1 1 d D U . . .
H14A_1 H 0.038056 0.399719 0.823847 0.116 Uiso 1 1 calc R U . . .
H14B_1 H -0.039410 0.368380 0.812707 0.116 Uiso 1 1 calc R U . . .
N15_1 N 0.0816(4) 0.3524(2) 0.79990(12) 0.0942(18) Uani 1 1 d D U . . .
N16_1 N 0.1706(4) 0.3619(3) 0.80295(12) 0.104(2) Uani 1 1 d D U . . .
C17_1 C 0.2080(4) 0.3445(3) 0.78416(14) 0.103(2) Uani 1 1 d D U . . .
H17_1 H 0.269301 0.346023 0.781286 0.124 Uiso 1 1 calc R U . . .
C18_1 C 0.1464(5) 0.3235(3) 0.76899(11) 0.090(2) Uani 1 1 d D U . . .
C19_1 C 0.0649(5) 0.3300(3) 0.78007(14) 0.091(2) Uani 1 1 d D U . . .
H19_1 H 0.008959 0.320387 0.774608 0.110 Uiso 1 1 calc R U . . .
C20_1 C 0.1639(5) 0.3021(3) 0.74722(12) 0.087(2) Uani 1 1 d D U . . .
C21_1 C 0.1838(5) 0.2854(3) 0.72876(12) 0.0858(19) Uani 1 1 d D U . . .
C22_1 C 0.2234(4) 0.2628(2) 0.70916(11) 0.0835(18) Uani 1 1 d D U . . .
C23_1 C 0.1734(5) 0.2442(3) 0.69081(13) 0.089(2) Uani 1 1 d D U . . .
H23_1 H 0.111397 0.247856 0.690537 0.107 Uiso 1 1 calc R U . . .
C24_1 C 0.2168(5) 0.2203(3) 0.67315(14) 0.089(2) Uani 1 1 d D U . . .
H24_1 H 0.184434 0.206941 0.660991 0.107 Uiso 1 1 calc R U . . .
C25_1 C 0.3106(5) 0.2164(3) 0.67370(13) 0.089(2) Uani 1 1 d D U . . .
H25_1 H 0.340056 0.201358 0.661462 0.106 Uiso 1 1 calc R U . . .
N26_1 N 0.3585(4) 0.2336(3) 0.69134(11) 0.0890(17) Uani 1 1 d D U . . .
C27_1 C 0.3164(4) 0.2560(3) 0.70839(13) 0.087(2) Uani 1 1 d D U . . .
H27_1 H 0.350484 0.267997 0.720573 0.105 Uiso 1 1 calc R U . . .
N1_1^a N 0.3447(11) 0.2419(11) 0.9458(3) 0.113(4) Uani 0.60(3) 1 d D U P A 1
C2_1^a C 0.2980(13) 0.2278(10) 0.9641(3) 0.128(6) Uani 0.60(3) 1 d D U P A 1
H2_1^a H 0.329834 0.217544 0.977019 0.153 Uiso 0.60(3) 1 calc R U P A 1
C3_1^a C 0.2058(13) 0.2275(11) 0.9654(3) 0.129(6) Uani 0.60(3) 1 d D U P A 1
H3_1^a H 0.176226 0.216544 0.978476 0.155 Uiso 0.60(3) 1 calc R U P A 1
C4_1^a C 0.1587(11) 0.2441(10) 0.9462(3) 0.122(6) Uani 0.60(3) 1 d D U P A 1
H4_1^a H 0.096462 0.246213 0.946588 0.146 Uiso 0.60(3) 1 calc R U P A 1
C5_1^a C 0.2059(12) 0.2575(8) 0.9265(2) 0.108(4) Uani 0.60(3) 1 d D U P A 1
C6_1^a C 0.2988(12) 0.2554(11) 0.9272(3) 0.102(5) Uani 0.60(3) 1 d D U P A 1
H6_1^a H 0.330588 0.263817 0.913982 0.123 Uiso 0.60(3) 1 calc R U P A 1
C7_1^a C 0.1586(18) 0.2719(9) 0.9061(3) 0.114(6) Uani 0.60(3) 1 d D U P A 1
N1_1^b N 0.3424(16) 0.2425(16) 0.9469(5) 0.114(6) Uani 0.40(3) 1 d D U P A 2
C2_1^b C 0.299(2) 0.2492(14) 0.9666(4) 0.125(7) Uani 0.40(3) 1 d D U P A 2
H2A_1^b H 0.330416 0.244882 0.980191 0.150 Uiso 0.40(3) 1 calc R U P A 2
C3_1^b C 0.209(2) 0.2623(17) 0.9680(3) 0.133(7) Uani 0.40(3) 1 d D U P A 2
H3A_1^b H 0.181638 0.265807 0.982241 0.160 Uiso 0.40(3) 1 calc R U P A 2
C4_1^b C 0.1624(16) 0.2699(14) 0.9479(4) 0.121(7) Uani 0.40(3) 1 d D U P A 2
H4A_1^b H 0.102282 0.278957 0.948196 0.146 Uiso 0.40(3) 1 calc R U P A 2
C5_1^b C 0.2071(17) 0.2637(11) 0.9270(3) 0.106(5) Uani 0.40(3) 1 d D U P A 2
C6_1^b C 0.2963(18) 0.2492(17) 0.9275(4) 0.101(6) Uani 0.40(3) 1 d D U P A 2
H6A_1^b H 0.325518 0.243811 0.913549 0.121 Uiso 0.40(3) 1 calc R U P A 2
C7_1^b C 0.162(2) 0.2737(12) 0.9058(4) 0.107(8) Uani 0.40(3) 1 d D U P A 2
N1_2 N 0.5042(5) 0.3011(3) 0.93852(14) 0.112(2) Uani 1 1 d D U . . .
C2_2 C 0.4740(8) 0.3394(4) 0.95136(18) 0.132(4) Uani 1 1 d D U . . .
H2_2 H 0.438693 0.332153 0.964103 0.159 Uiso 1 1 calc R U . . .
C3_2 C 0.4916(8) 0.3870(4) 0.9469(2) 0.150(5) Uani 1 1 d D U . . .
H3_2 H 0.470445 0.411920 0.956494 0.179 Uiso 1 1 calc R U . . .
C4_2 C 0.5417(8) 0.3985(4) 0.92762(18) 0.152(4) Uani 1 1 d D U . . .
H4_2 H 0.554015 0.431354 0.924013 0.182 Uiso 1 1 calc R U . . .
C5_2 C 0.5738(6) 0.3605(3) 0.91367(14) 0.122(3) Uani 1 1 d D U . . .
C6_2 C 0.5540(6) 0.3125(3) 0.92020(15) 0.113(3) Uani 1 1 d D U . . .
H6_2 H 0.576560 0.286715 0.911328 0.135 Uiso 1 1 calc R U . . .
C7_2 C 0.6284(6) 0.3723(4) 0.89413(14) 0.115(3) Uani 1 1 d D U . . .
C8_2 C 0.6732(6) 0.3803(4) 0.87748(14) 0.107(3) Uani 1 1 d D U . . .
C9_2 C 0.7219(5) 0.3907(3) 0.85714(13) 0.108(2) Uani 1 1 d D U . . .
C10_2 C 0.7292(6) 0.4359(3) 0.84557(15) 0.108(3) Uani 1 1 d D U . . .
H10_2 H 0.705311 0.466211 0.850045 0.129 Uiso 1 1 calc R U . . .
N11_2 N 0.7778(4) 0.4265(2) 0.82669(12) 0.0976(18) Uani 1 1 d D U . . .
N12_2 N 0.8064(5) 0.3790(2) 0.82540(13) 0.109(2) Uani 1 1 d D U . . .
C13_2 C 0.7711(6) 0.3572(3) 0.84367(15) 0.111(3) Uani 1 1 d D U . . .
H13_2 H 0.778111 0.323793 0.847148 0.133 Uiso 1 1 calc R U . . .
C14_2 C 0.8010(6) 0.4608(4) 0.80799(17) 0.114(3) Uani 1 1 d D U . . .
H14A_2 H 0.808042 0.493960 0.814115 0.137 Uiso 1 1 calc R U . . .
H14B_2 H 0.857500 0.450891 0.801148 0.137 Uiso 1 1 calc R U . . .
N15_2 N 0.7319(4) 0.4608(2) 0.79070(12) 0.0931(18) Uani 1 1 d D U . . .
N16_2 N 0.6566(4) 0.4887(3) 0.79302(14) 0.112(2) Uani 1 1 d D U . . .
C17_2 C 0.6071(5) 0.4773(3) 0.77492(14) 0.103(2) Uani 1 1 d D U . . .
H17_2 H 0.550670 0.490673 0.772034 0.124 Uiso 1 1 calc R U . . .
C18_2 C 0.6496(5) 0.4428(3) 0.76059(12) 0.093(2) Uani 1 1 d D U . . .
C19_2 C 0.7303(5) 0.4338(3) 0.77151(14) 0.096(2) Uani 1 1 d D U . . .
H19_2 H 0.775462 0.412812 0.766384 0.115 Uiso 1 1 calc R U . . .
C20_2 C 0.6152(5) 0.4222(3) 0.73984(13) 0.096(2) Uani 1 1 d D U . . .
C21_2 C 0.5798(5) 0.4050(3) 0.72321(14) 0.101(2) Uani 1 1 d D U . . .
C22_2 C 0.5407(5) 0.3786(2) 0.70413(12) 0.0887(19) Uani 1 1 d D U . . .
C23_2 C 0.5131(5) 0.4018(3) 0.68404(14) 0.102(2) Uani 1 1 d D U . . .
H23_2 H 0.517739 0.435941 0.682411 0.122 Uiso 1 1 calc R U . . .
C24_2 C 0.4787(6) 0.3732(3) 0.66662(16) 0.108(3) Uani 1 1 d D U . . .
H24_2 H 0.460304 0.387889 0.652958 0.130 Uiso 1 1 calc R U . . .
C25_2 C 0.4714(6) 0.3228(3) 0.66936(16) 0.110(3) Uani 1 1 d D U . . .
H25_2 H 0.443475 0.304800 0.657781 0.132 Uiso 1 1 calc R U . . .
N26_2 N 0.5028(4) 0.2977(2) 0.68810(12) 0.0854(17) Uani 1 1 d D U . . .
C27_2 C 0.5338(4) 0.3268(2) 0.70518(13) 0.0846(19) Uani 1 1 d D U . . .
H27_2 H 0.551876 0.311401 0.718699 0.102 Uiso 1 1 calc R U . . .
C7_3 C 0.7724(7) 0.1568(5) 0.90846(14) 0.138(4) Uani 1 1 d D U . . .
C8_3 C 0.7942(7) 0.1384(4) 0.89080(13) 0.123(4) Uani 1 1 d D U . . .
C9_3 C 0.8101(5) 0.1156(3) 0.86917(11) 0.101(2) Uani 1 1 d D U . . .
C10_3 C 0.8913(5) 0.1106(3) 0.85821(13) 0.089(2) Uani 1 1 d D U . . .
H10_3 H 0.946926 0.120197 0.863876 0.107 Uiso 1 1 calc R U . . .
N11_3 N 0.8753(3) 0.0900(2) 0.83830(11) 0.0861(16) Uani 1 1 d D U . . .
N12_3 N 0.7865(4) 0.0802(3) 0.83467(11) 0.0962(19) Uani 1 1 d D U . . .
C13_3 C 0.7472(5) 0.0956(3) 0.85351(12) 0.099(2) Uani 1 1 d D U . . .
H13_3 H 0.685895 0.093718 0.856224 0.119 Uiso 1 1 calc R U . . .
C14_3 C 0.9404(5) 0.0766(3) 0.82003(13) 0.0837(19) Uani 1 1 d D U . . .
H14A_3 H 1.000776 0.077868 0.826182 0.100 Uiso 1 1 calc R U . . .
H14B_3 H 0.928969 0.043016 0.814879 0.100 Uiso 1 1 calc R U . . .
N15_3 N 0.9331(4) 0.1097(2) 0.80109(10) 0.0795(15) Uani 1 1 d D U . . .
N16_3 N 0.9922(4) 0.1480(2) 0.79910(12) 0.0874(17) Uani 1 1 d D U . . .
C17_3 C 0.9641(4) 0.1722(3) 0.78070(12) 0.0816(19) Uani 1 1 d D U . . .
H17_3 H 0.991956 0.200355 0.774945 0.098 Uiso 1 1 calc R U . . .
C18_3 C 0.8876(4) 0.1506(2) 0.77078(10) 0.0754(17) Uani 1 1 d D U . . .
C19_3 C 0.8699(4) 0.1107(2) 0.78471(12) 0.0783(17) Uani 1 1 d D U . . .
H19_3 H 0.822635 0.088537 0.783085 0.094 Uiso 1 1 calc R U . . .
C20_3 C 0.8408(4) 0.1680(3) 0.75119(11) 0.0793(19) Uani 1 1 d D U . . .
C21_3 C 0.8040(5) 0.1832(3) 0.73425(11) 0.0826(19) Uani 1 1 d D U . . .
C22_3 C 0.7610(4) 0.2026(3) 0.71417(11) 0.0807(18) Uani 1 1 d D U . . .
C23_3 C 0.8118(5) 0.2191(3) 0.69547(12) 0.088(2) Uani 1 1 d D U . . .
H23_3 H 0.874110 0.218469 0.695906 0.106 Uiso 1 1 calc R U . . .
C24_3 C 0.7668(5) 0.2363(3) 0.67633(14) 0.096(2) Uani 1 1 d D U . . .
H24_3 H 0.798440 0.246961 0.663476 0.115 Uiso 1 1 calc R U . . .
C25_3 C 0.6746(5) 0.2375(3) 0.67652(13) 0.093(2) Uani 1 1 d D U . . .
H25_3 H 0.645137 0.249467 0.663562 0.112 Uiso 1 1 calc R U . . .
N26_3 N 0.6258(4) 0.2227(2) 0.69407(10) 0.0786(15) Uani 1 1 d D U . . .
C27_3 C 0.6683(4) 0.2044(3) 0.71253(12) 0.0759(17) Uani 1 1 d D U . . .
H27_3 H 0.634257 0.192502 0.724714 0.091 Uiso 1 1 calc R U . . .
N1_3^a N 0.6041(15) 0.2131(14) 0.9465(5) 0.111(5) Uani 0.46(4) 1 d D U P A 1
C2_3^a C 0.6515(18) 0.2205(13) 0.9655(4) 0.124(8) Uani 0.46(4) 1 d D U P A 1
H2_3^a H 0.624157 0.236560 0.977818 0.149 Uiso 0.46(4) 1 calc R U P A 1
C3_3^a C 0.7395(18) 0.2055(16) 0.9679(4) 0.136(8) Uani 0.46(4) 1 d D U P A 1
H3_3^a H 0.770964 0.211214 0.981419 0.163 Uiso 0.46(4) 1 calc R U P A 1
C4_3^a C 0.7796(16) 0.1816(14) 0.9494(3) 0.140(8) Uani 0.46(4) 1 d D U P A 1
H4_3^a H 0.838180 0.170090 0.950574 0.168 Uiso 0.46(4) 1 calc R U P A 1
C5_3^a C 0.7316(12) 0.1750(9) 0.9292(2) 0.122(6) Uani 0.46(4) 1 d D U P A 1
C6_3^a C 0.6426(13) 0.1909(14) 0.9287(4) 0.111(6) Uani 0.46(4) 1 d D U P A 1
H6_3^a H 0.609128 0.185812 0.915410 0.134 Uiso 0.46(4) 1 calc R U P A 1
N1_3^b N 0.6101(14) 0.2157(12) 0.9474(4) 0.116(5) Uani 0.54(4) 1 d D U P A 2
C2_3^b C 0.6640(18) 0.2393(11) 0.9620(4) 0.124(7) Uani 0.54(4) 1 d D U P A 2
H2A_3^b H 0.638365 0.258411 0.973573 0.149 Uiso 0.54(4) 1 calc R U P A 2
C3_3^b C 0.7562(17) 0.2366(13) 0.9607(4) 0.143(8) Uani 0.54(4) 1 d D U P A 2
H3A_3^b H 0.792033 0.253198 0.971220 0.172 Uiso 0.54(4) 1 calc R U P A 2
C4_3^b C 0.7944(14) 0.2084(12) 0.9432(4) 0.147(7) Uani 0.54(4) 1 d D U P A 2
H4A_3^b H 0.856385 0.206170 0.941788 0.177 Uiso 0.54(4) 1 calc R U P A 2
C5_3^b C 0.7384(12) 0.1838(8) 0.9279(2) 0.127(6) Uani 0.54(4) 1 d D U P A 2
C6_3^b C 0.6461(11) 0.1886(12) 0.9308(4) 0.115(6) Uani 0.54(4) 1 d D U P A 2
H6A_3^b H 0.608094 0.172181 0.920686 0.138 Uiso 0.54(4) 1 calc R U P A 2
C8_4 C 0.3670(10) 0.0309(4) 0.89703(15) 0.141(4) Uani 1 1 d D U . . .
C9_4 C 0.3471(7) 0.0089(3) 0.87519(13) 0.123(3) Uani 1 1 d D U . . .
C10_4 C 0.2683(7) 0.0023(4) 0.86374(17) 0.124(3) Uani 1 1 d D U . . .
H10_4 H 0.211716 0.012068 0.868729 0.149 Uiso 1 1 calc R U . . .
N11_4 N 0.2876(5) -0.0212(3) 0.84367(13) 0.108(2) Uani 1 1 d D U . . .
N12_4 N 0.3767(5) -0.0303(3) 0.84148(14) 0.115(2) Uani 1 1 d D U . . .
C13_4 C 0.4121(6) -0.0125(3) 0.86071(16) 0.119(3) Uani 1 1 d D U . . .
H13_4 H 0.472897 -0.014057 0.864225 0.143 Uiso 1 1 calc R U . . .
C14_4 C 0.2277(7) -0.0352(3) 0.82548(16) 0.111(3) Uani 1 1 d D U . . .
H14A_4 H 0.245042 -0.067346 0.819590 0.134 Uiso 1 1 calc R U . . .
H14B_4 H 0.167308 -0.037936 0.831561 0.134 Uiso 1 1 calc R U . . .
N15_4 N 0.2282(5) 0.0000(2) 0.80709(12) 0.106(2) Uani 1 1 d D U . . .
N16_4 N 0.1684(5) 0.0378(3) 0.80649(15) 0.127(3) Uani 1 1 d D U . . .
C17_4 C 0.1928(6) 0.0647(3) 0.78855(16) 0.121(3) Uani 1 1 d D U . . .
H17_4 H 0.164526 0.093809 0.784044 0.145 Uiso 1 1 calc R U . . .
C18_4 C 0.2670(5) 0.0439(3) 0.77711(13) 0.097(2) Uani 1 1 d D U . . .
C19_4 C 0.2862(5) 0.0031(3) 0.78943(14) 0.097(2) Uani 1 1 d D U . . .
H19_4 H 0.331968 -0.019265 0.786276 0.116 Uiso 1 1 calc R U . . .
C20_4 C 0.3156(6) 0.0630(4) 0.75795(14) 0.105(2) Uani 1 1 d D U . . .
C21_4 C 0.3617(5) 0.0771(3) 0.74244(13) 0.091(2) Uani 1 1 d D U . . .
C22_4 C 0.4164(4) 0.0903(2) 0.72324(12) 0.090(2) Uani 1 1 d D U . . .
C23_4 C 0.4631(5) 0.0545(3) 0.71043(14) 0.102(2) Uani 1 1 d D U . . .
H23_4 H 0.458021 0.021213 0.714387 0.123 Uiso 1 1 calc R U . . .
C24_4 C 0.5169(6) 0.0680(3) 0.69189(15) 0.109(3) Uani 1 1 d D U . . .
H24_4 H 0.549267 0.044815 0.683513 0.131 Uiso 1 1 calc R U . . .
C25_4 C 0.5195(5) 0.1180(3) 0.68664(15) 0.099(2) Uani 1 1 d D U . . .
H25_4 H 0.552142 0.127934 0.673841 0.119 Uiso 1 1 calc R U . . .
N26_4 N 0.4784(4) 0.1518(3) 0.69871(11) 0.0855(16) Uani 1 1 d D U . . .
C27_4 C 0.4275(4) 0.1395(3) 0.71665(13) 0.0856(19) Uani 1 1 d D U . . .
H27_4 H 0.398823 0.164335 0.724942 0.103 Uiso 1 1 calc R U . . .
N1_4^a N 0.453(3) 0.1526(12) 0.9519(6) 0.126(6) Uani 0.36(3) 1 d D U P A 1
C2_4^a C 0.421(3) 0.1392(12) 0.9724(5) 0.142(8) Uani 0.36(3) 1 d D U P A 1
H2_4^a H 0.433992 0.159197 0.985009 0.171 Uiso 0.36(3) 1 calc R U P A 1
C3_4^a C 0.370(3) 0.0968(14) 0.9759(3) 0.159(8) Uani 0.36(3) 1 d D U P A 1
H3_4^a H 0.350240 0.088499 0.990511 0.191 Uiso 0.36(3) 1 calc R U P A 1
C4_4^a C 0.350(3) 0.0670(12) 0.9572(4) 0.164(8) Uani 0.36(3) 1 d D U P A 1
H4_4^a H 0.316212 0.038338 0.959027 0.197 Uiso 0.36(3) 1 calc R U P A 1
C5_4^a C 0.382(3) 0.0809(10) 0.9355(3) 0.156(7) Uani 0.36(3) 1 d D U P A 1
C6_4^a C 0.432(3) 0.1242(13) 0.9340(5) 0.138(8) Uani 0.36(3) 1 d D U P A 1
H6_4^a H 0.452104 0.133839 0.919543 0.166 Uiso 0.36(3) 1 calc R U P A 1
C7_4^a C 0.369(3) 0.0505(13) 0.9156(4) 0.153(9) Uani 0.36(3) 1 d D U P A 1
N1_4^b N 0.4494(19) 0.1570(6) 0.9511(3) 0.125(5) Uani 0.64(3) 1 d D U P A 2
C2_4^b C 0.4554(17) 0.1358(8) 0.9716(3) 0.153(7) Uani 0.64(3) 1 d D U P A 2
H2A_4^b H 0.470316 0.155423 0.984218 0.184 Uiso 0.64(3) 1 calc R U P A 2
C3_4^b C 0.440(2) 0.0855(7) 0.9751(3) 0.163(7) Uani 0.64(3) 1 d D U P A 2
H3A_4^b H 0.445256 0.071651 0.989690 0.196 Uiso 0.64(3) 1 calc R U P A 2
C4_4^b C 0.4180(19) 0.0565(6) 0.9564(3) 0.156(7) Uani 0.64(3) 1 d D U P A 2
H4A_4^b H 0.408781 0.022642 0.958170 0.187 Uiso 0.64(3) 1 calc R U P A 2
C5_4^b C 0.4095(15) 0.0784(6) 0.9348(2) 0.149(5) Uani 0.64(3) 1 d D U P A 2
C6_4^b C 0.4248(19) 0.1290(6) 0.9332(3) 0.132(5) Uani 0.64(3) 1 d D U P A 2
H6A_4^b H 0.417607 0.144183 0.918981 0.158 Uiso 0.64(3) 1 calc R U P A 2
C7_4^b C 0.3879(16) 0.0497(8) 0.9149(2) 0.143(6) Uani 0.64(3) 1 d D U P A 2
B1_5 B 0.4763(10) 0.1984(6) 0.6244(2) 0.139(4) Uani 1 1 d D U . . .
F2_5 F 0.5231(6) 0.2009(4) 0.64401(13) 0.165(3) Uani 1 1 d D U . . .
F3_5 F 0.4149(7) 0.2355(4) 0.62654(15) 0.173(3) Uani 1 1 d D U . . .
F4_5 F 0.5273(4) 0.2077(3) 0.60498(10) 0.1184(18) Uani 1 1 d D U . . .
F5_5 F 0.4422(7) 0.1504(4) 0.62186(16) 0.180(3) Uani 1 1 d D U . . .
B1_6 B 0.0098(8) -0.0045(4) 0.8729(2) 0.110(3) Uani 1 1 d D U . . .
F2_6^a F 0.0561(13) 0.0411(6) 0.8714(3) 0.119(5) Uani 0.650(18) 1 d D U P B 1
F3_6^a F -0.0459(10) -0.0073(4) 0.8546(2) 0.126(4) Uani 0.650(18) 1 d D U P B 1
F4_6^a F 0.0690(9) -0.0419(4) 0.8729(3) 0.151(5) Uani 0.650(18) 1 d D U P B 1
F5_6^a F -0.0394(16) 0.0008(8) 0.8919(3) 0.213(8) Uani 0.650(18) 1 d D U P B 1
F2_6^b F 0.044(3) 0.0365(10) 0.8822(6) 0.135(10) Uani 0.350(18) 1 d D U P B 2
F3_6^b F -0.0809(13) -0.0009(9) 0.8708(7) 0.152(10) Uani 0.350(18) 1 d D U P B
2
F4_6^b F 0.052(2) -0.0308(10) 0.8559(5) 0.153(9) Uani 0.350(18) 1 d D U P B 2
F5_6^b F 0.0090(19) -0.0389(10) 0.8899(4) 0.156(9) Uani 0.350(18) 1 d D U P B 2
B1_7^a B 0.491(3) 0.2685(16) 1.0109(8) 0.131(7) Uani 0.25 1 d D U P C 1
F2_7^a F 0.513(3) 0.2189(13) 1.0057(7) 0.147(9) Uani 0.25 1 d D U P C 1
F3_7^a F 0.564(3) 0.296(2) 1.0038(9) 0.153(12) Uani 0.25 1 d D U P C 1
F4_7^a F 0.416(3) 0.2830(17) 1.0001(8) 0.149(9) Uani 0.25 1 d D U P C 1
F5_7^a F 0.474(4) 0.272(2) 1.0339(7) 0.139(10) Uani 0.25 1 d D U P C 1
B1_7^b B 0.493(3) 0.2359(16) 1.0138(7) 0.137(8) Uani 0.25 1 d D U P D 2
F2_7^b F 0.407(2) 0.2212(14) 1.0114(6) 0.159(9) Uani 0.25 1 d D U P D 2
F3_7^b F 0.553(3) 0.1985(15) 1.0118(7) 0.177(11) Uani 0.25 1 d D U P D 2
F4_7^b F 0.518(3) 0.2695(13) 0.9970(6) 0.146(8) Uani 0.25 1 d D U P D 2
F5_7^b F 0.491(4) 0.259(2) 1.0351(7) 0.150(11) Uani 0.25 1 d D U P D 2
B1_7^c B 0.473(3) 0.2922(17) 1.0089(8) 0.130(7) Uani 0.25 1 d D U P E 3
F2_7^c F 0.537(3) 0.3181(14) 0.9969(10) 0.135(10) Uani 0.25 1 d D U P E 3
F3_7^c F 0.456(3) 0.2470(12) 0.9993(6) 0.127(7) Uani 0.25 1 d D U P E 3
F4_7^c F 0.487(5) 0.292(3) 1.0319(8) 0.132(11) Uani 0.25 1 d D U P E 3
F5_7^c F 0.390(3) 0.309(2) 1.0037(8) 0.131(10) Uani 0.25 1 d D U P E 3
B1_7^d B 0.474(3) 0.2859(16) 1.0087(8) 0.122(7) Uani 0.25 1 d D U P F 4
F2_7^d F 0.399(2) 0.303(2) 0.9975(8) 0.114(9) Uani 0.25 1 d D U P F 4
F3_7^d F 0.475(4) 0.300(2) 1.0314(7) 0.122(10) Uani 0.25 1 d D U P F 4
F4_7^d F 0.552(2) 0.3028(19) 0.9974(9) 0.120(9) Uani 0.25 1 d D U P F 4
F5_7^d F 0.469(3) 0.2344(14) 1.0083(7) 0.129(8) Uani 0.25 1 d D U P F 4
F2_8^a F 0.4568(11) -0.0484(5) 0.7706(3) 0.142(5) Uani 0.5 1 d D U P G -1
F4_8^a F 0.5487(8) -0.0203(4) 0.7452(3) 0.123(4) Uani 0.5 1 d D U P G -1
B1_8 B 0.500000 -0.0622(4) 0.750000 0.103(4) Uani 1 2 d DS TU P . .
F3_8 F 0.5593(4) -0.0897(3) 0.76220(13) 0.139(2) Uani 1 1 d D U . . .
C1_9 C 0.6493(11) 0.3619(5) 0.6250(2) 0.126(5) Uani 0.75 1 d D U P . .
H1_9 H 0.602506 0.386902 0.627212 0.151 Uiso 0.75 1 calc R U P . .
Cl2_9 Cl 0.7089(2) 0.35863(13) 0.65069(7) 0.1114(10) Uani 0.75 1 d D U P . .
Cl3_9 Cl 0.7152(4) 0.38193(18) 0.60183(9) 0.1480(15) Uani 0.75 1 d D U P . .
Cl4_9 Cl 0.5943(3) 0.30567(17) 0.61961(7) 0.1290(12) Uani 0.75 1 d D U 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 N1_3^a 1.96(2) . ?
Pd1 N1_1^a 1.987(16) . ?
Pd1 N1_4^b 2.000(16) . ?
Pd1 N1_1^b 2.02(2) . ?
Pd1 N1_3^b 2.04(2) . ?
Pd1 N1_2 2.045(9) . ?
Pd1 N1_4^a 2.11(3) . ?
Pd2 N26_2 1.940(6) . ?
Pd2 N26_1 1.989(6) . ?
Pd2 N26_3 2.013(6) . ?
Pd2 N26_4 2.064(7) . ?
C8_1 C7_1^b 1.193(7) . ?
C8_1 C7_1^a 1.195(7) . ?
C8_1 C9_1 1.431(6) . ?
C9_1 C10_1 1.361(12) . ?
C9_1 C13_1 1.402(6) . ?
C10_1 N11_1 1.351(8) . ?
C10_1 H10_1 0.9300 . ?
N11_1 N12_1 1.360(6) . ?
N11_1 C14_1 1.439(10) . ?
N12_1 C13_1 1.331(8) . ?
C13_1 H13_1 0.9300 . ?
C14_1 N15_1 1.450(10) . ?
C14_1 H14A_1 0.9700 . ?
C14_1 H14B_1 0.9700 . ?
N15_1 C19_1 1.326(8) . ?
N15_1 N16_1 1.364(6) . ?
N16_1 C17_1 1.314(7) . ?
C17_1 C18_1 1.395(6) . ?
C17_1 H17_1 0.9300 . ?
C18_1 C19_1 1.387(10) . ?
C18_1 C20_1 1.416(6) . ?
C19_1 H19_1 0.9300 . ?
C20_1 C21_1 1.203(6) . ?
C21_1 C22_1 1.422(6) . ?
C22_1 C23_1 1.396(7) . ?
C22_1 C27_1 1.400(7) . ?
C23_1 C24_1 1.375(8) . ?
C23_1 H23_1 0.9300 . ?
C24_1 C25_1 1.402(9) . ?
C24_1 H24_1 0.9300 . ?
C25_1 N26_1 1.336(8) . ?
C25_1 H25_1 0.9300 . ?
N26_1 C27_1 1.321(7) . ?
C27_1 H27_1 0.9300 . ?
N1_1^a C2_1^a 1.327(10) . ?
N1_1^a C6_1^a 1.336(9) . ?
C2_1^a C3_1^a 1.377(12) . ?
C2_1^a H2_1^a 0.9300 . ?
C3_1^a C4_1^a 1.391(10) . ?
C3_1^a H3_1^a 0.9300 . ?
C4_1^a C5_1^a 1.397(9) . ?
C4_1^a H4_1^a 0.9300 . ?
C5_1^a C6_1^a 1.387(9) . ?
C5_1^a C7_1^a 1.434(7) . ?
C6_1^a H6_1^a 0.9300 . ?
N1_1^b C2_1^b 1.328(11) . ?
N1_1^b C6_1^b 1.337(10) . ?
C2_1^b C3_1^b 1.381(13) . ?
C2_1^b H2A_1^b 0.9300 . ?
C3_1^b C4_1^b 1.384(10) . ?
C3_1^b H3A_1^b 0.9300 . ?
C4_1^b C5_1^b 1.396(10) . ?
C4_1^b H4A_1^b 0.9300 . ?
C5_1^b C6_1^b 1.388(9) . ?
C5_1^b C7_1^b 1.432(7) . ?
C6_1^b H6A_1^b 0.9300 . ?
N1_2 C6_2 1.335(8) . ?
N1_2 C2_2 1.353(9) . ?
C2_2 C3_2 1.340(11) . ?
C2_2 H2_2 0.9300 . ?
C3_2 C4_2 1.382(9) . ?
C3_2 H3_2 0.9300 . ?
C4_2 C5_2 1.393(8) . ?
C4_2 H4_2 0.9300 . ?
C5_2 C6_2 1.383(8) . ?
C5_2 C7_2 1.435(7) . ?
C6_2 H6_2 0.9300 . ?
C7_2 C8_2 1.196(7) . ?
C8_2 C9_2 1.417(6) . ?
C9_2 C10_2 1.399(12) . ?
C9_2 C13_2 1.405(6) . ?
C10_2 N11_2 1.340(8) . ?
C10_2 H10_2 0.9300 . ?
N11_2 N12_2 1.354(6) . ?
N11_2 C14_2 1.470(10) . ?
N12_2 C13_2 1.325(7) . ?
C13_2 H13_2 0.9300 . ?
C14_2 N15_2 1.441(10) . ?
C14_2 H14A_2 0.9700 . ?
C14_2 H14B_2 0.9700 . ?
N15_2 C19_2 1.332(8) . ?
N15_2 N16_2 1.360(6) . ?
N16_2 C17_2 1.323(7) . ?
C17_2 C18_2 1.403(6) . ?
C17_2 H17_2 0.9300 . ?
C18_2 C19_2 1.383(10) . ?
C18_2 C20_2 1.425(6) . ?
C19_2 H19_2 0.9300 . ?
C20_2 C21_2 1.197(6) . ?
C21_2 C22_2 1.443(6) . ?
C22_2 C23_2 1.390(8) . ?
C22_2 C27_2 1.403(7) . ?
C23_2 C24_2 1.374(9) . ?
C23_2 H23_2 0.9300 . ?
C24_2 C25_2 1.373(10) . ?
C24_2 H24_2 0.9300 . ?
C25_2 N26_2 1.368(8) . ?
C25_2 H25_2 0.9300 . ?
N26_2 C27_2 1.350(8) . ?
C27_2 H27_2 0.9300 . ?
C7_3 C8_3 1.187(6) . ?
C7_3 C5_3^b 1.436(7) . ?
C7_3 C5_3^a 1.437(7) . ?
C8_3 C9_3 1.421(6) . ?
C9_3 C10_3 1.375(10) . ?
C9_3 C13_3 1.414(6) . ?
C10_3 N11_3 1.308(7) . ?
C10_3 H10_3 0.9300 . ?
N11_3 N12_3 1.367(6) . ?
N11_3 C14_3 1.484(9) . ?
N12_3 C13_3 1.311(7) . ?
C13_3 H13_3 0.9300 . ?
C14_3 N15_3 1.423(9) . ?
C14_3 H14A_3 0.9700 . ?
C14_3 H14B_3 0.9700 . ?
N15_3 C19_3 1.341(7) . ?
N15_3 N16_3 1.364(6) . ?
N16_3 C17_3 1.322(7) . ?
C17_3 C18_3 1.406(6) . ?
C17_3 H17_3 0.9300 . ?
C18_3 C19_3 1.373(9) . ?
C18_3 C20_3 1.417(6) . ?
C19_3 H19_3 0.9300 . ?
C20_3 C21_3 1.200(6) . ?
C21_3 C22_3 1.432(6) . ?
C22_3 C27_3 1.387(7) . ?
C22_3 C23_3 1.399(7) . ?
C23_3 C24_3 1.381(8) . ?
C23_3 H23_3 0.9300 . ?
C24_3 C25_3 1.376(9) . ?
C24_3 H24_3 0.9300 . ?
C25_3 N26_3 1.317(8) . ?
C25_3 H25_3 0.9300 . ?
N26_3 C27_3 1.341(7) . ?
C27_3 H27_3 0.9300 . ?
N1_3^a C6_3^a 1.328(10) . ?
N1_3^a C2_3^a 1.330(11) . ?
C2_3^a C3_3^a 1.381(13) . ?
C2_3^a H2_3^a 0.9300 . ?
C3_3^a C4_3^a 1.389(10) . ?
C3_3^a H3_3^a 0.9300 . ?
C4_3^a C5_3^a 1.389(9) . ?
C4_3^a H4_3^a 0.9300 . ?
C5_3^a C6_3^a 1.396(9) . ?
C6_3^a H6_3^a 0.9300 . ?
N1_3^b C6_3^b 1.325(9) . ?
N1_3^b C2_3^b 1.332(11) . ?
C2_3^b C3_3^b 1.380(12) . ?
C2_3^b H2A_3^b 0.9300 . ?
C3_3^b C4_3^b 1.391(10) . ?
C3_3^b H3A_3^b 0.9300 . ?
C4_3^b C5_3^b 1.393(9) . ?
C4_3^b H4A_3^b 0.9300 . ?
C5_3^b C6_3^b 1.393(9) . ?
C6_3^b H6A_3^b 0.9300 . ?
C8_4 C7_4^b 1.196(7) . ?
C8_4 C7_4^a 1.202(8) . ?
C8_4 C9_4 1.434(6) . ?
C9_4 C10_4 1.363(13) . ?
C9_4 C13_4 1.409(6) . ?
C10_4 N11_4 1.360(8) . ?
C10_4 H10_4 0.9300 . ?
N11_4 N12_4 1.357(7) . ?
N11_4 C14_4 1.435(11) . ?
N12_4 C13_4 1.327(8) . ?
C13_4 H13_4 0.9300 . ?
C14_4 N15_4 1.432(10) . ?
C14_4 H14A_4 0.9700 . ?
C14_4 H14B_4 0.9700 . ?
N15_4 C19_4 1.346(8) . ?
N15_4 N16_4 1.356(6) . ?
N16_4 C17_4 1.323(8) . ?
C17_4 C18_4 1.409(6) . ?
C17_4 H17_4 0.9300 . ?
C18_4 C19_4 1.345(11) . ?
C18_4 C20_4 1.426(6) . ?
C19_4 H19_4 0.9300 . ?
C20_4 C21_4 1.196(6) . ?
C21_4 C22_4 1.429(6) . ?
C22_4 C27_4 1.394(7) . ?
C22_4 C23_4 1.407(8) . ?
C23_4 C24_4 1.393(9) . ?
C23_4 H23_4 0.9300 . ?
C24_4 C25_4 1.383(10) . ?
C24_4 H24_4 0.9300 . ?
C25_4 N26_4 1.305(9) . ?
C25_4 H25_4 0.9300 . ?
N26_4 C27_4 1.333(7) . ?
C27_4 H27_4 0.9300 . ?
N1_4^a C2_4^a 1.331(11) . ?
N1_4^a C6_4^a 1.334(10) . ?
C2_4^a C3_4^a 1.389(13) . ?
C2_4^a H2_4^a 0.9300 . ?
C3_4^a C4_4^a 1.387(10) . ?
C3_4^a H3_4^a 0.9300 . ?
C4_4^a C5_4^a 1.395(10) . ?
C4_4^a H4_4^a 0.9300 . ?
C5_4^a C6_4^a 1.393(9) . ?
C5_4^a C7_4^a 1.435(8) . ?
C6_4^a H6_4^a 0.9300 . ?
N1_4^b C2_4^b 1.329(10) . ?
N1_4^b C6_4^b 1.337(9) . ?
C2_4^b C3_4^b 1.393(12) . ?
C2_4^b H2A_4^b 0.9300 . ?
C3_4^b C4_4^b 1.382(10) . ?
C3_4^b H3A_4^b 0.9300 . ?
C4_4^b C5_4^b 1.393(9) . ?
C4_4^b H4A_4^b 0.9300 . ?
C5_4^b C6_4^b 1.390(9) . ?
C5_4^b C7_4^b 1.432(7) . ?
C6_4^b H6A_4^b 0.9300 . ?
B1_5 F2_5 1.339(13) . ?
B1_5 F3_5 1.363(17) . ?
B1_5 F4_5 1.385(12) . ?
B1_5 F5_5 1.401(14) . ?
B1_6 F5_6^a 1.333(15) . ?
B1_6 F2_6^b 1.34(2) . ?
B1_6 F4_6^a 1.340(15) . ?
B1_6 F3_6^a 1.353(14) . ?
B1_6 F5_6^b 1.36(2) . ?
B1_6 F3_6^b 1.362(19) . ?
B1_6 F4_6^b 1.37(2) . ?
B1_6 F2_6^a 1.415(17) . ?
B1_7^a F4_7^a 1.33(3) . ?
B1_7^a F5_7^a 1.37(3) . ?
B1_7^a F3_7^a 1.38(3) . ?
B1_7^a F2_7^a 1.41(3) . ?
B1_7^b F3_7^b 1.35(3) . ?
B1_7^b F2_7^b 1.35(3) . ?
B1_7^b F5_7^b 1.38(3) . ?
B1_7^b F4_7^b 1.38(3) . ?
B1_7^c F4_7^c 1.35(3) . ?
B1_7^c F5_7^c 1.36(3) . ?
B1_7^c F3_7^c 1.37(3) . ?
B1_7^c F2_7^c 1.37(3) . ?
B1_7^d F3_7^d 1.38(3) . ?
B1_7^d F2_7^d 1.38(3) . ?
B1_7^d F5_7^d 1.39(3) . ?
B1_7^d F4_7^d 1.42(3) . ?
F2_8^a B1_8 1.413(11) . ?
F4_8^a B1_8 1.372(12) . ?
B1_8 F3_8 1.355(8) . ?
B1_8 F3_8_$1 1.355(8) 3_656 ?
C1_9 Cl2_9 1.740(15) . ?
C1_9 Cl3_9 1.754(14) . ?
C1_9 Cl4_9 1.755(14) . ?
C1_9 H1_9 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
N1_3^a Pd1 N1_1^a 177.7(15) . . ?
N1_4^b Pd1 N1_1^b 88.9(15) . . ?
N1_4^b Pd1 N1_3^b 91.1(13) . . ?
N1_1^b Pd1 N1_3^b 175.8(10) . . ?
N1_3^a Pd1 N1_2 90.4(13) . . ?
N1_1^a Pd1 N1_2 91.9(9) . . ?
N1_4^b Pd1 N1_2 176.5(6) . . ?
N1_1^b Pd1 N1_2 92.0(13) . . ?
N1_3^b Pd1 N1_2 88.3(10) . . ?
N1_3^a Pd1 N1_4^a 86.9(19) . . ?
N1_1^a Pd1 N1_4^a 90.8(17) . . ?
N1_2 Pd1 N1_4^a 176.3(13) . . ?
N26_2 Pd2 N26_1 89.5(3) . . ?
N26_2 Pd2 N26_3 88.4(2) . . ?
N26_1 Pd2 N26_3 177.5(3) . . ?
N26_2 Pd2 N26_4 179.7(3) . . ?
N26_1 Pd2 N26_4 90.4(3) . . ?
N26_3 Pd2 N26_4 91.8(2) . . ?
C7_1^b C8_1 C9_1 177(2) . . ?
C7_1^a C8_1 C9_1 177.1(15) . . ?
C10_1 C9_1 C13_1 105.0(6) . . ?
C10_1 C9_1 C8_1 126.8(8) . . ?
C13_1 C9_1 C8_1 128.1(8) . . ?
N11_1 C10_1 C9_1 107.1(7) . . ?
N11_1 C10_1 H10_1 126.5 . . ?
C9_1 C10_1 H10_1 126.5 . . ?
C10_1 N11_1 N12_1 112.1(6) . . ?
C10_1 N11_1 C14_1 125.1(7) . . ?
N12_1 N11_1 C14_1 122.4(7) . . ?
C13_1 N12_1 N11_1 104.1(5) . . ?
N12_1 C13_1 C9_1 111.7(6) . . ?
N12_1 C13_1 H13_1 124.1 . . ?
C9_1 C13_1 H13_1 124.1 . . ?
N11_1 C14_1 N15_1 109.2(7) . . ?
N11_1 C14_1 H14A_1 109.8 . . ?
N15_1 C14_1 H14A_1 109.8 . . ?
N11_1 C14_1 H14B_1 109.8 . . ?
N15_1 C14_1 H14B_1 109.8 . . ?
H14A_1 C14_1 H14B_1 108.3 . . ?
C19_1 N15_1 N16_1 112.4(6) . . ?
C19_1 N15_1 C14_1 130.8(7) . . ?
N16_1 N15_1 C14_1 116.8(7) . . ?
C17_1 N16_1 N15_1 103.8(5) . . ?
N16_1 C17_1 C18_1 113.0(6) . . ?
N16_1 C17_1 H17_1 123.5 . . ?
C18_1 C17_1 H17_1 123.5 . . ?
C19_1 C18_1 C17_1 103.4(6) . . ?
C19_1 C18_1 C20_1 129.0(6) . . ?
C17_1 C18_1 C20_1 127.6(7) . . ?
N15_1 C19_1 C18_1 107.4(6) . . ?
N15_1 C19_1 H19_1 126.3 . . ?
C18_1 C19_1 H19_1 126.3 . . ?
C21_1 C20_1 C18_1 176.1(9) . . ?
C20_1 C21_1 C22_1 168.5(8) . . ?
C23_1 C22_1 C27_1 117.2(6) . . ?
C23_1 C22_1 C21_1 123.1(6) . . ?
C27_1 C22_1 C21_1 119.6(6) . . ?
C24_1 C23_1 C22_1 119.3(6) . . ?
C24_1 C23_1 H23_1 120.4 . . ?
C22_1 C23_1 H23_1 120.4 . . ?
C23_1 C24_1 C25_1 119.2(7) . . ?
C23_1 C24_1 H24_1 120.4 . . ?
C25_1 C24_1 H24_1 120.4 . . ?
N26_1 C25_1 C24_1 121.6(7) . . ?
N26_1 C25_1 H25_1 119.2 . . ?
C24_1 C25_1 H25_1 119.2 . . ?
C27_1 N26_1 C25_1 118.9(6) . . ?
C27_1 N26_1 Pd2 118.3(5) . . ?
C25_1 N26_1 Pd2 122.8(5) . . ?
N26_1 C27_1 C22_1 123.7(6) . . ?
N26_1 C27_1 H27_1 118.1 . . ?
C22_1 C27_1 H27_1 118.1 . . ?
C2_1^a N1_1^a C6_1^a 117.5(10) . . ?
C2_1^a N1_1^a Pd1 117.6(12) . . ?
C6_1^a N1_1^a Pd1 123.7(12) . . ?
N1_1^a C2_1^a C3_1^a 124.6(11) . . ?
N1_1^a C2_1^a H2_1^a 117.7 . . ?
C3_1^a C2_1^a H2_1^a 117.7 . . ?
C2_1^a C3_1^a C4_1^a 117.4(11) . . ?
C2_1^a C3_1^a H3_1^a 121.3 . . ?
C4_1^a C3_1^a H3_1^a 121.3 . . ?
C3_1^a C4_1^a C5_1^a 119.2(10) . . ?
C3_1^a C4_1^a H4_1^a 120.4 . . ?
C5_1^a C4_1^a H4_1^a 120.4 . . ?
C6_1^a C5_1^a C4_1^a 118.0(8) . . ?
C6_1^a C5_1^a C7_1^a 121.8(11) . . ?
C4_1^a C5_1^a C7_1^a 120.2(11) . . ?
N1_1^a C6_1^a C5_1^a 123.2(10) . . ?
N1_1^a C6_1^a H6_1^a 118.4 . . ?
C5_1^a C6_1^a H6_1^a 118.4 . . ?
C8_1 C7_1^a C5_1^a 178(2) . . ?
C2_1^b N1_1^b C6_1^b 117.3(11) . . ?
C2_1^b N1_1^b Pd1 122.1(16) . . ?
C6_1^b N1_1^b Pd1 120.4(16) . . ?
N1_1^b C2_1^b C3_1^b 124.1(12) . . ?
N1_1^b C2_1^b H2A_1^b 117.9 . . ?
C3_1^b C2_1^b H2A_1^b 117.9 . . ?
C2_1^b C3_1^b C4_1^b 118.4(12) . . ?
C2_1^b C3_1^b H3A_1^b 120.8 . . ?
C4_1^b C3_1^b H3A_1^b 120.8 . . ?
C3_1^b C4_1^b C5_1^b 118.6(11) . . ?
C3_1^b C4_1^b H4A_1^b 120.7 . . ?
C5_1^b C4_1^b H4A_1^b 120.7 . . ?
C6_1^b C5_1^b C4_1^b 118.3(9) . . ?
C6_1^b C5_1^b C7_1^b 121.5(12) . . ?
C4_1^b C5_1^b C7_1^b 120.2(12) . . ?
N1_1^b C6_1^b C5_1^b 123.2(11) . . ?
N1_1^b C6_1^b H6A_1^b 118.4 . . ?
C5_1^b C6_1^b H6A_1^b 118.4 . . ?
C8_1 C7_1^b C5_1^b 176(3) . . ?
C6_2 N1_2 C2_2 116.7(8) . . ?
C6_2 N1_2 Pd1 120.2(6) . . ?
C2_2 N1_2 Pd1 123.0(7) . . ?
C3_2 C2_2 N1_2 124.1(9) . . ?
C3_2 C2_2 H2_2 117.9 . . ?
N1_2 C2_2 H2_2 117.9 . . ?
C2_2 C3_2 C4_2 118.7(8) . . ?
C2_2 C3_2 H3_2 120.7 . . ?
C4_2 C3_2 H3_2 120.7 . . ?
C3_2 C4_2 C5_2 119.5(8) . . ?
C3_2 C4_2 H4_2 120.2 . . ?
C5_2 C4_2 H4_2 120.2 . . ?
C6_2 C5_2 C4_2 117.2(7) . . ?
C6_2 C5_2 C7_2 123.2(8) . . ?
C4_2 C5_2 C7_2 119.5(8) . . ?
N1_2 C6_2 C5_2 123.7(7) . . ?
N1_2 C6_2 H6_2 118.2 . . ?
C5_2 C6_2 H6_2 118.2 . . ?
C8_2 C7_2 C5_2 177.3(11) . . ?
C7_2 C8_2 C9_2 176.8(11) . . ?
C10_2 C9_2 C13_2 104.7(6) . . ?
C10_2 C9_2 C8_2 128.0(7) . . ?
C13_2 C9_2 C8_2 127.3(8) . . ?
N11_2 C10_2 C9_2 105.8(6) . . ?
N11_2 C10_2 H10_2 127.1 . . ?
C9_2 C10_2 H10_2 127.1 . . ?
C10_2 N11_2 N12_2 113.3(6) . . ?
C10_2 N11_2 C14_2 128.0(7) . . ?
N12_2 N11_2 C14_2 118.8(7) . . ?
C13_2 N12_2 N11_2 104.6(5) . . ?
N12_2 C13_2 C9_2 111.6(6) . . ?
N12_2 C13_2 H13_2 124.2 . . ?
C9_2 C13_2 H13_2 124.2 . . ?
N15_2 C14_2 N11_2 110.4(7) . . ?
N15_2 C14_2 H14A_2 109.6 . . ?
N11_2 C14_2 H14A_2 109.6 . . ?
N15_2 C14_2 H14B_2 109.6 . . ?
N11_2 C14_2 H14B_2 109.6 . . ?
H14A_2 C14_2 H14B_2 108.1 . . ?
C19_2 N15_2 N16_2 111.8(6) . . ?
C19_2 N15_2 C14_2 126.7(7) . . ?
N16_2 N15_2 C14_2 121.4(7) . . ?
C17_2 N16_2 N15_2 104.6(5) . . ?
N16_2 C17_2 C18_2 112.1(6) . . ?
N16_2 C17_2 H17_2 124.0 . . ?
C18_2 C17_2 H17_2 124.0 . . ?
C19_2 C18_2 C17_2 103.7(6) . . ?
C19_2 C18_2 C20_2 129.4(6) . . ?
C17_2 C18_2 C20_2 126.9(7) . . ?
N15_2 C19_2 C18_2 107.7(6) . . ?
N15_2 C19_2 H19_2 126.1 . . ?
C18_2 C19_2 H19_2 126.1 . . ?
C21_2 C20_2 C18_2 174.9(8) . . ?
C20_2 C21_2 C22_2 173.1(9) . . ?
C23_2 C22_2 C27_2 117.7(6) . . ?
C23_2 C22_2 C21_2 122.9(7) . . ?
C27_2 C22_2 C21_2 119.3(6) . . ?
C24_2 C23_2 C22_2 118.5(7) . . ?
C24_2 C23_2 H23_2 120.7 . . ?
C22_2 C23_2 H23_2 120.7 . . ?
C25_2 C24_2 C23_2 120.0(8) . . ?
C25_2 C24_2 H24_2 120.0 . . ?
C23_2 C24_2 H24_2 120.0 . . ?
N26_2 C25_2 C24_2 123.9(8) . . ?
N26_2 C25_2 H25_2 118.0 . . ?
C24_2 C25_2 H25_2 118.0 . . ?
C27_2 N26_2 C25_2 114.5(7) . . ?
C27_2 N26_2 Pd2 119.5(5) . . ?
C25_2 N26_2 Pd2 125.5(6) . . ?
N26_2 C27_2 C22_2 125.1(6) . . ?
N26_2 C27_2 H27_2 117.5 . . ?
C22_2 C27_2 H27_2 117.5 . . ?
C8_3 C7_3 C5_3^b 171.9(13) . . ?
C8_3 C7_3 C5_3^a 170.2(14) . . ?
C7_3 C8_3 C9_3 173.7(11) . . ?
C10_3 C9_3 C13_3 104.3(5) . . ?
C10_3 C9_3 C8_3 126.9(8) . . ?
C13_3 C9_3 C8_3 128.7(8) . . ?
N11_3 C10_3 C9_3 107.0(6) . . ?
N11_3 C10_3 H10_3 126.5 . . ?
C9_3 C10_3 H10_3 126.5 . . ?
C10_3 N11_3 N12_3 113.2(6) . . ?
C10_3 N11_3 C14_3 128.3(6) . . ?
N12_3 N11_3 C14_3 118.4(6) . . ?
C13_3 N12_3 N11_3 104.1(5) . . ?
N12_3 C13_3 C9_3 111.4(6) . . ?
N12_3 C13_3 H13_3 124.3 . . ?
C9_3 C13_3 H13_3 124.3 . . ?
N15_3 C14_3 N11_3 110.6(6) . . ?
N15_3 C14_3 H14A_3 109.5 . . ?
N11_3 C14_3 H14A_3 109.5 . . ?
N15_3 C14_3 H14B_3 109.5 . . ?
N11_3 C14_3 H14B_3 109.5 . . ?
H14A_3 C14_3 H14B_3 108.1 . . ?
C19_3 N15_3 N16_3 112.2(5) . . ?
C19_3 N15_3 C14_3 128.1(6) . . ?
N16_3 N15_3 C14_3 119.5(6) . . ?
C17_3 N16_3 N15_3 103.8(5) . . ?
N16_3 C17_3 C18_3 112.6(5) . . ?
N16_3 C17_3 H17_3 123.7 . . ?
C18_3 C17_3 H17_3 123.7 . . ?
C19_3 C18_3 C17_3 103.8(5) . . ?
C19_3 C18_3 C20_3 129.9(6) . . ?
C17_3 C18_3 C20_3 126.3(6) . . ?
N15_3 C19_3 C18_3 107.5(5) . . ?
N15_3 C19_3 H19_3 126.2 . . ?
C18_3 C19_3 H19_3 126.2 . . ?
C21_3 C20_3 C18_3 177.7(7) . . ?
C20_3 C21_3 C22_3 178.5(8) . . ?
C27_3 C22_3 C23_3 118.4(5) . . ?
C27_3 C22_3 C21_3 121.0(6) . . ?
C23_3 C22_3 C21_3 120.6(6) . . ?
C24_3 C23_3 C22_3 118.1(6) . . ?
C24_3 C23_3 H23_3 120.9 . . ?
C22_3 C23_3 H23_3 120.9 . . ?
C25_3 C24_3 C23_3 119.2(7) . . ?
C25_3 C24_3 H24_3 120.4 . . ?
C23_3 C24_3 H24_3 120.4 . . ?
N26_3 C25_3 C24_3 123.4(7) . . ?
N26_3 C25_3 H25_3 118.3 . . ?
C24_3 C25_3 H25_3 118.3 . . ?
C25_3 N26_3 C27_3 118.2(6) . . ?
C25_3 N26_3 Pd2 120.9(5) . . ?
C27_3 N26_3 Pd2 120.9(4) . . ?
N26_3 C27_3 C22_3 122.7(6) . . ?
N26_3 C27_3 H27_3 118.7 . . ?
C22_3 C27_3 H27_3 118.7 . . ?
C6_3^a N1_3^a C2_3^a 119.2(11) . . ?
C6_3^a N1_3^a Pd1 120.4(13) . . ?
C2_3^a N1_3^a Pd1 120.1(13) . . ?
N1_3^a C2_3^a C3_3^a 122.9(11) . . ?
N1_3^a C2_3^a H2_3^a 118.5 . . ?
C3_3^a C2_3^a H2_3^a 118.5 . . ?
C2_3^a C3_3^a C4_3^a 118.0(11) . . ?
C2_3^a C3_3^a H3_3^a 121.0 . . ?
C4_3^a C3_3^a H3_3^a 121.0 . . ?
C5_3^a C4_3^a C3_3^a 119.6(10) . . ?
C5_3^a C4_3^a H4_3^a 120.2 . . ?
C3_3^a C4_3^a H4_3^a 120.2 . . ?
C4_3^a C5_3^a C6_3^a 117.9(8) . . ?
C4_3^a C5_3^a C7_3 122.5(11) . . ?
C6_3^a C5_3^a C7_3 119.4(11) . . ?
N1_3^a C6_3^a C5_3^a 122.3(10) . . ?
N1_3^a C6_3^a H6_3^a 118.8 . . ?
C5_3^a C6_3^a H6_3^a 118.8 . . ?
C6_3^b N1_3^b C2_3^b 119.1(11) . . ?
C6_3^b N1_3^b Pd1 117.5(12) . . ?
C2_3^b N1_3^b Pd1 122.5(13) . . ?
N1_3^b C2_3^b C3_3^b 122.6(11) . . ?
N1_3^b C2_3^b H2A_3^b 118.7 . . ?
C3_3^b C2_3^b H2A_3^b 118.7 . . ?
C2_3^b C3_3^b C4_3^b 118.6(11) . . ?
C2_3^b C3_3^b H3A_3^b 120.7 . . ?
C4_3^b C3_3^b H3A_3^b 120.7 . . ?
C3_3^b C4_3^b C5_3^b 118.9(10) . . ?
C3_3^b C4_3^b H4A_3^b 120.5 . . ?
C5_3^b C4_3^b H4A_3^b 120.5 . . ?
C4_3^b C5_3^b C6_3^b 118.0(8) . . ?
C4_3^b C5_3^b C7_3 122.3(11) . . ?
C6_3^b C5_3^b C7_3 119.6(11) . . ?
N1_3^b C6_3^b C5_3^b 122.8(10) . . ?
N1_3^b C6_3^b H6A_3^b 118.6 . . ?
C5_3^b C6_3^b H6A_3^b 118.6 . . ?
C7_4^b C8_4 C9_4 176.7(17) . . ?
C7_4^a C8_4 C9_4 169(2) . . ?
C10_4 C9_4 C13_4 104.3(6) . . ?
C10_4 C9_4 C8_4 131.7(10) . . ?
C13_4 C9_4 C8_4 123.9(10) . . ?
N11_4 C10_4 C9_4 107.3(7) . . ?
N11_4 C10_4 H10_4 126.3 . . ?
C9_4 C10_4 H10_4 126.3 . . ?
N12_4 N11_4 C10_4 111.8(7) . . ?
N12_4 N11_4 C14_4 119.6(7) . . ?
C10_4 N11_4 C14_4 128.6(8) . . ?
C13_4 N12_4 N11_4 104.3(6) . . ?
N12_4 C13_4 C9_4 112.2(6) . . ?
N12_4 C13_4 H13_4 123.9 . . ?
C9_4 C13_4 H13_4 123.9 . . ?
N15_4 C14_4 N11_4 111.9(8) . . ?
N15_4 C14_4 H14A_4 109.2 . . ?
N11_4 C14_4 H14A_4 109.2 . . ?
N15_4 C14_4 H14B_4 109.2 . . ?
N11_4 C14_4 H14B_4 109.2 . . ?
H14A_4 C14_4 H14B_4 107.9 . . ?
C19_4 N15_4 N16_4 110.9(6) . . ?
C19_4 N15_4 C14_4 128.0(7) . . ?
N16_4 N15_4 C14_4 121.0(7) . . ?
C17_4 N16_4 N15_4 104.6(5) . . ?
N16_4 C17_4 C18_4 111.8(6) . . ?
N16_4 C17_4 H17_4 124.1 . . ?
C18_4 C17_4 H17_4 124.1 . . ?
C19_4 C18_4 C17_4 104.0(6) . . ?
C19_4 C18_4 C20_4 127.2(7) . . ?
C17_4 C18_4 C20_4 128.6(8) . . ?
C18_4 C19_4 N15_4 108.7(6) . . ?
C18_4 C19_4 H19_4 125.6 . . ?
N15_4 C19_4 H19_4 125.6 . . ?
C21_4 C20_4 C18_4 175.2(9) . . ?
C20_4 C21_4 C22_4 175.8(9) . . ?
C27_4 C22_4 C23_4 116.9(6) . . ?
C27_4 C22_4 C21_4 121.5(6) . . ?
C23_4 C22_4 C21_4 121.7(6) . . ?
C24_4 C23_4 C22_4 120.9(7) . . ?
C24_4 C23_4 H23_4 119.5 . . ?
C22_4 C23_4 H23_4 119.5 . . ?
C25_4 C24_4 C23_4 116.4(7) . . ?
C25_4 C24_4 H24_4 121.8 . . ?
C23_4 C24_4 H24_4 121.8 . . ?
N26_4 C25_4 C24_4 123.4(8) . . ?
N26_4 C25_4 H25_4 118.3 . . ?
C24_4 C25_4 H25_4 118.3 . . ?
C25_4 N26_4 C27_4 121.0(7) . . ?
C25_4 N26_4 Pd2 124.2(6) . . ?
C27_4 N26_4 Pd2 114.8(5) . . ?
N26_4 C27_4 C22_4 121.4(6) . . ?
N26_4 C27_4 H27_4 119.3 . . ?
C22_4 C27_4 H27_4 119.3 . . ?
C2_4^a N1_4^a C6_4^a 117.5(12) . . ?
C2_4^a N1_4^a Pd1 118(2) . . ?
C6_4^a N1_4^a Pd1 117.9(19) . . ?
N1_4^a C2_4^a C3_4^a 123.2(12) . . ?
N1_4^a C2_4^a H2_4^a 118.4 . . ?
C3_4^a C2_4^a H2_4^a 118.4 . . ?
C4_4^a C3_4^a C2_4^a 118.9(12) . . ?
C4_4^a C3_4^a H3_4^a 120.5 . . ?
C2_4^a C3_4^a H3_4^a 120.5 . . ?
C3_4^a C4_4^a C5_4^a 118.6(11) . . ?
C3_4^a C4_4^a H4_4^a 120.7 . . ?
C5_4^a C4_4^a H4_4^a 120.7 . . ?
C6_4^a C5_4^a C4_4^a 117.8(9) . . ?
C6_4^a C5_4^a C7_4^a 119.9(13) . . ?
C4_4^a C5_4^a C7_4^a 122.2(13) . . ?
N1_4^a C6_4^a C5_4^a 124.0(11) . . ?
N1_4^a C6_4^a H6_4^a 118.0 . . ?
C5_4^a C6_4^a H6_4^a 118.0 . . ?
C8_4 C7_4^a C5_4^a 169(3) . . ?
C2_4^b N1_4^b C6_4^b 118.4(10) . . ?
C2_4^b N1_4^b Pd1 122.6(12) . . ?
C6_4^b N1_4^b Pd1 119.0(12) . . ?
N1_4^b C2_4^b C3_4^b 122.6(11) . . ?
N1_4^b C2_4^b H2A_4^b 118.7 . . ?
C3_4^b C2_4^b H2A_4^b 118.7 . . ?
C4_4^b C3_4^b C2_4^b 118.5(11) . . ?
C4_4^b C3_4^b H3A_4^b 120.7 . . ?
C2_4^b C3_4^b H3A_4^b 120.7 . . ?
C3_4^b C4_4^b C5_4^b 119.5(10) . . ?
C3_4^b C4_4^b H4A_4^b 120.3 . . ?
C5_4^b C4_4^b H4A_4^b 120.3 . . ?
C6_4^b C5_4^b C4_4^b 117.6(8) . . ?
C6_4^b C5_4^b C7_4^b 121.0(11) . . ?
C4_4^b C5_4^b C7_4^b 121.4(11) . . ?
N1_4^b C6_4^b C5_4^b 123.3(10) . . ?
N1_4^b C6_4^b H6A_4^b 118.4 . . ?
C5_4^b C6_4^b H6A_4^b 118.4 . . ?
C8_4 C7_4^b C5_4^b 172(2) . . ?
F2_5 B1_5 F3_5 103.7(12) . . ?
F2_5 B1_5 F4_5 113.6(11) . . ?
F3_5 B1_5 F4_5 108.1(11) . . ?
F2_5 B1_5 F5_5 109.0(12) . . ?
F3_5 B1_5 F5_5 116.4(12) . . ?
F4_5 B1_5 F5_5 106.4(11) . . ?
F5_6^a B1_6 F4_6^a 116.2(15) . . ?
F5_6^a B1_6 F3_6^a 108.7(15) . . ?
F4_6^a B1_6 F3_6^a 111.4(12) . . ?
F2_6^b B1_6 F5_6^b 106(2) . . ?
F2_6^b B1_6 F3_6^b 111(2) . . ?
F5_6^b B1_6 F3_6^b 96.1(18) . . ?
F2_6^b B1_6 F4_6^b 123(2) . . ?
F5_6^b B1_6 F4_6^b 100.2(19) . . ?
F3_6^b B1_6 F4_6^b 115(2) . . ?
F5_6^a B1_6 F2_6^a 103.0(14) . . ?
F4_6^a B1_6 F2_6^a 109.5(13) . . ?
F3_6^a B1_6 F2_6^a 107.4(12) . . ?
F4_7^a B1_7^a F5_7^a 107(4) . . ?
F4_7^a B1_7^a F3_7^a 111(4) . . ?
F5_7^a B1_7^a F3_7^a 113(4) . . ?
F4_7^a B1_7^a F2_7^a 112(4) . . ?
F5_7^a B1_7^a F2_7^a 109(4) . . ?
F3_7^a B1_7^a F2_7^a 105(4) . . ?
F3_7^b B1_7^b F2_7^b 113(4) . . ?
F3_7^b B1_7^b F5_7^b 115(4) . . ?
F2_7^b B1_7^b F5_7^b 101(3) . . ?
F3_7^b B1_7^b F4_7^b 105(3) . . ?
F2_7^b B1_7^b F4_7^b 112(4) . . ?
F5_7^b B1_7^b F4_7^b 110(4) . . ?
F4_7^c B1_7^c F5_7^c 111(4) . . ?
F4_7^c B1_7^c F3_7^c 115(4) . . ?
F5_7^c B1_7^c F3_7^c 92(3) . . ?
F4_7^c B1_7^c F2_7^c 114(4) . . ?
F5_7^c B1_7^c F2_7^c 110(4) . . ?
F3_7^c B1_7^c F2_7^c 112(4) . . ?
F3_7^d B1_7^d F2_7^d 112(3) . . ?
F3_7^d B1_7^d F5_7^d 107(4) . . ?
F2_7^d B1_7^d F5_7^d 107(3) . . ?
F3_7^d B1_7^d F4_7^d 110(4) . . ?
F2_7^d B1_7^d F4_7^d 110(3) . . ?
F5_7^d B1_7^d F4_7^d 111(4) . . ?
F3_8 B1_8 F3_8_$1 113.6(10) . 3_656 ?
F3_8 B1_8 F4_8^a 102.2(7) . . ?
F3_8 B1_8 F4_8^a 133.7(8) 3_656 . ?
F3_8 B1_8 F2_8^a 89.8(9) . . ?
F3_8 B1_8 F2_8^a 107.0(8) 3_656 . ?
F4_8^a B1_8 F2_8^a 101.2(11) . . ?
Cl2_9 C1_9 Cl3_9 113.0(9) . . ?
Cl2_9 C1_9 Cl4_9 110.4(8) . . ?
Cl3_9 C1_9 Cl4_9 113.0(8) . . ?
Cl2_9 C1_9 H1_9 106.7 . . ?
Cl3_9 C1_9 H1_9 106.7 . . ?
Cl4_9 C1_9 H1_9 106.7 . . ?

_refine_diff_density_max         1.115
_refine_diff_density_min         -1.132
_refine_diff_density_rms         0.102



loop_
_shelx_include_file_name
_shelx_include_file
_shelx_include_file_checksum
grade-LIG.dfix
;
REM Produced by Grade Web Server http://grade.globalphasing.org
REM --------- service provided by Global Phasing Ltd. ---------
REM
REM GEN: Generated by GRADE 1.2.13 (August 12 2017)
REM GEN: from mol2 file
REM GEN: using MOGUL 1.8.0(224370), CSD as540be, with quantum mechanics RM1
REM Compound InChI IRUNNIJZVVSGGV-UHFFFAOYSA-N
REM Compound full name ligand
REM
REM Number of restraints found:
REM Bond lengths
REM     lengths/sigmas set by mogul                28
REM     bonds to hydrogen set to neutron values    14
REM     bonds lengths set by partial QM             2
REM Bond Angles
REM     angles/sigmas set by mogul                 28
REM     non-H angles set by partial QM             11
REM     H bond angles set by partial QM            29
REM Trigonal planes (atoms bonded to 3 others that are held flat)
REM     trigonal atoms from 3 mogul bond angles     2
REM     atoms NOT trigonal from 3 mogul angles      0
REM     trigonal atoms from partial QM             16
REM     atoms not trigonal from partial QM          0
REM Torsions and 1-4 planes
REM     bonds where mogul states cis/trans          0
REM     bonds mogul indicates flat                  0
REM     bonds mogul indicates 3-fold staggered      0
REM     bonds mogul indicates not flat              0
REM     in flat 5/6 membered rings after PQM       22
REM     other flat bonds after partial QM           6
REM     sp3-sp3 set 3-fold staggered by QM          0
REM     All other torsions (unrestrained)           2
REM Total charge set to 0
REM Bonds defined by QM have a sigma set to 0.030 Angs
REM Angles defined by QM have a sigma set to 3.0 degrees

REM grade-cif2shelx output
REM Version: 0.0.5 <Dec 20 2013>
REM grade-cif2shelx extracts restraints from a grade CIF file
REM and translates them into SHELX syntax.
REM authors Oliver Smart and Julian Holstein.

REM bonds:
DFIX_LIG 1.333 0.012 C2 N1
DFIX_LIG 1.335 0.011 C6 N1
DFIX_LIG 1.379 0.015 C2 C3
DFIX_LIG 1.384 0.011 C3 C4
DFIX_LIG 1.393 0.011 C4 C5
DFIX_LIG 1.396 0.010 C5 C6
DFIX_LIG 1.436 0.009 C5 C7
DFIX_LIG 1.197 0.010 C7 C8
DFIX_LIG 1.430 0.008 C8 C9
DFIX_LIG 1.408 0.030 C10 C9
DFIX_LIG 1.403 0.007 C13 C9
DFIX_LIG 1.341 0.011 C10 N11
DFIX_LIG 1.356 0.008 N11 N12
DFIX_LIG 1.460 0.023 C14 N11
DFIX_LIG 1.323 0.010 C13 N12
DFIX_LIG 1.460 0.023 C14 N15
DFIX_LIG 1.356 0.008 N15 N16
DFIX_LIG 1.341 0.011 C19 N15
DFIX_LIG 1.323 0.010 C17 N16
DFIX_LIG 1.403 0.007 C17 C18
DFIX_LIG 1.408 0.030 C18 C19
DFIX_LIG 1.430 0.008 C18 C20
DFIX_LIG 1.197 0.010 C20 C21
DFIX_LIG 1.436 0.009 C21 C22
DFIX_LIG 1.393 0.011 C22 C23
DFIX_LIG 1.396 0.010 C22 C27
DFIX_LIG 1.384 0.011 C23 C24
DFIX_LIG 1.379 0.015 C24 C25
DFIX_LIG 1.333 0.012 C25 N26
DFIX_LIG 1.335 0.011 C27 N26

REM angles SHELX uses 1,3 distance restraints for angles,
REM these are derived by trig from the grade angle and two bond lengths:
REM C2 N1 C6 ang=116.9,1.0 b12=1.333,0.012 b23=1.335,0.011
DANG_LIG 2.274 0.018 C2 C6
REM C3 C2 N1 ang=123.3,0.8 b12=1.379,0.015 b23=1.333,0.012
DANG_LIG 2.387 0.019 C3 N1
REM C2 C3 C4 ang=118.9,0.8 b12=1.379,0.015 b23=1.384,0.011
DANG_LIG 2.379 0.019 C2 C4
REM C3 C4 C5 ang=120.1,1.0 b12=1.384,0.011 b23=1.393,0.011
DANG_LIG 2.406 0.018 C3 C5
REM C4 C5 C6 ang=117.7,0.7 b12=1.393,0.011 b23=1.396,0.010
DANG_LIG 2.387 0.015 C4 C6
REM C4 C5 C7 ang=120.6,1.1 b12=1.393,0.011 b23=1.436,0.009
DANG_LIG 2.457 0.018 C4 C7
REM C6 C5 C7 ang=121.0,1.4 b12=1.396,0.010 b23=1.436,0.009
DANG_LIG 2.465 0.021 C6 C7
REM C5 C6 N1 ang=123.6,0.6 b12=1.396,0.010 b23=1.335,0.011
DANG_LIG 2.407 0.015 C5 N1
REM C5 C7 C8 ang=177.1,1.9 b12=1.436,0.009 b23=1.197,0.010
DANG_LIG 2.632 0.013 C5 C8
REM C7 C8 C9 ang=177.0,3.0 b12=1.197,0.010 b23=1.430,0.008
DANG_LIG 2.626 0.013 C7 C9
REM C10 C9 C8 ang=128.4,3.0 b12=1.408,0.030 b23=1.430,0.008
DANG_LIG 2.555 0.043 C10 C8
REM C13 C9 C8 ang=128.0,3.0 b12=1.403,0.007 b23=1.430,0.008
DANG_LIG 2.546 0.034 C13 C8
REM C10 C9 C13 ang=103.4,3.0 b12=1.408,0.030 b23=1.403,0.007
DANG_LIG 2.206 0.052 C10 C13
REM C9 C10 N11 ang=106.7,0.4 b12=1.408,0.030 b23=1.341,0.011
DANG_LIG 2.206 0.027 C9 N11
REM C10 N11 N12 ang=112.4,0.6 b12=1.341,0.011 b23=1.356,0.008
DANG_LIG 2.241 0.014 C10 N12
REM C10 N11 C14 ang=126.5,3.0 b12=1.341,0.011 b23=1.460,0.023
DANG_LIG 2.502 0.040 C10 C14
REM C14 N11 N12 ang=120.6,1.5 b12=1.460,0.023 b23=1.356,0.008
DANG_LIG 2.447 0.028 C14 N12
REM C13 N12 N11 ang=104.6,0.4 b12=1.323,0.010 b23=1.356,0.008
DANG_LIG 2.120 0.012 C13 N11
REM C9 C13 N12 ang=112.8,0.6 b12=1.403,0.007 b23=1.323,0.010
DANG_LIG 2.271 0.013 C9 N12
REM N11 C14 N15 ang=112.5,3.0 b12=1.460,0.023 b23=1.460,0.023
DANG_LIG 2.428 0.050 N11 N15
REM C14 N15 N16 ang=120.6,1.5 b12=1.460,0.023 b23=1.356,0.008
DANG_LIG 2.447 0.028 C14 N16
REM C14 N15 C19 ang=126.7,3.0 b12=1.460,0.023 b23=1.341,0.011
DANG_LIG 2.504 0.040 C14 C19
REM C19 N15 N16 ang=112.4,0.6 b12=1.341,0.011 b23=1.356,0.008
DANG_LIG 2.241 0.014 C19 N16
REM C17 N16 N15 ang=104.6,0.4 b12=1.323,0.010 b23=1.356,0.008
DANG_LIG 2.120 0.012 C17 N15
REM C18 C17 N16 ang=112.8,0.6 b12=1.403,0.007 b23=1.323,0.010
DANG_LIG 2.271 0.013 C18 N16
REM C17 C18 C19 ang=103.4,3.0 b12=1.403,0.007 b23=1.408,0.030
DANG_LIG 2.206 0.052 C17 C19
REM C17 C18 C20 ang=127.9,3.0 b12=1.403,0.007 b23=1.430,0.008
DANG_LIG 2.545 0.034 C17 C20
REM C19 C18 C20 ang=128.4,3.0 b12=1.408,0.030 b23=1.430,0.008
DANG_LIG 2.555 0.043 C19 C20
REM C18 C19 N15 ang=106.7,0.4 b12=1.408,0.030 b23=1.341,0.011
DANG_LIG 2.206 0.027 C18 N15
REM C18 C20 C21 ang=177.0,3.0 b12=1.430,0.008 b23=1.197,0.010
DANG_LIG 2.626 0.013 C18 C21
REM C20 C21 C22 ang=177.1,1.9 b12=1.197,0.010 b23=1.436,0.009
DANG_LIG 2.632 0.013 C20 C22
REM C21 C22 C23 ang=120.6,1.1 b12=1.436,0.009 b23=1.393,0.011
DANG_LIG 2.457 0.018 C21 C23
REM C21 C22 C27 ang=121.0,1.4 b12=1.436,0.009 b23=1.396,0.010
DANG_LIG 2.465 0.021 C21 C27
REM C23 C22 C27 ang=117.7,0.7 b12=1.393,0.011 b23=1.396,0.010
DANG_LIG 2.387 0.015 C23 C27
REM C22 C23 C24 ang=120.1,1.0 b12=1.393,0.011 b23=1.384,0.011
DANG_LIG 2.406 0.018 C22 C24
REM C23 C24 C25 ang=118.9,0.8 b12=1.384,0.011 b23=1.379,0.015
DANG_LIG 2.379 0.019 C23 C25
REM C24 C25 N26 ang=123.3,0.8 b12=1.379,0.015 b23=1.333,0.012
DANG_LIG 2.387 0.019 C24 N26
REM C25 N26 C27 ang=116.9,1.0 b12=1.333,0.012 b23=1.335,0.011
DANG_LIG 2.274 0.018 C25 C27
REM C22 C27 N26 ang=123.6,0.6 b12=1.396,0.010 b23=1.335,0.011
DANG_LIG 2.407 0.015 C22 N26

REM planes:
REM plane csd-C22
FLAT_LIG C22 C21 C23 C27
REM plane csd-C5
FLAT_LIG C5 C4 C6 C7
REM plane qm-C18
FLAT_LIG C18 C17 C20 C19
REM plane qm-C9
FLAT_LIG C9 C8 C13 C10
REM plane qm-N11
FLAT_LIG N11 C10 N12 C14
REM plane qm-N15
FLAT_LIG N15 C14 N16 C19
REM plane qmf-01
FLAT_LIG C4 C5 C7 C8
REM plane qmf-02
FLAT_LIG C5 C7 C8 C9
REM plane qmf-03
FLAT_LIG C7 C8 C9 C13
REM plane qmf-04
FLAT_LIG C17 C18 C20 C21
REM plane qmf-05
FLAT_LIG C18 C20 C21 C22
REM plane qmf-06
FLAT_LIG C20 C21 C22 C23
REM plane ring5A-1
FLAT_LIG C9 C10 N11 N12
REM plane ring5A-2
FLAT_LIG C10 N11 N12 C13
REM plane ring5A-3
FLAT_LIG N11 N12 C13 C9
REM plane ring5A-4
FLAT_LIG N12 C13 C9 C10
REM plane ring5A-5
FLAT_LIG C13 C9 C10 N11
REM plane ring5B-1
FLAT_LIG N15 N16 C17 C18
REM plane ring5B-2
FLAT_LIG N16 C17 C18 C19
REM plane ring5B-3
FLAT_LIG C17 C18 C19 N15
REM plane ring5B-4
FLAT_LIG C18 C19 N15 N16
REM plane ring5B-5
FLAT_LIG C19 N15 N16 C17
REM plane ring6A-1
FLAT_LIG N1 C2 C3 C4
REM plane ring6A-2
FLAT_LIG C2 C3 C4 C5
REM plane ring6A-3
FLAT_LIG C3 C4 C5 C6
REM plane ring6A-4
FLAT_LIG C4 C5 C6 N1
REM plane ring6A-5
FLAT_LIG C5 C6 N1 C2
REM plane ring6A-6
FLAT_LIG C6 N1 C2 C3
REM plane ring6B-1
FLAT_LIG C22 C23 C24 C25
REM plane ring6B-2
FLAT_LIG C23 C24 C25 N26
REM plane ring6B-3
FLAT_LIG C24 C25 N26 C27
REM plane ring6B-4
FLAT_LIG C25 N26 C27 C22
REM plane ring6B-5
FLAT_LIG N26 C27 C22 C23
REM plane ring6B-6
FLAT_LIG C27 C22 C23 C24
;
79082
grade-CHL.dfix
;
REM Produced by Grade Web Server http://grade.globalphasing.org
REM --------- service provided by Global Phasing Ltd. ---------
REM
REM GEN: Generated by GRADE 1.2.19 (Nov 11 2019)
REM GEN: from mol2 file
REM GEN: using MOGUL 1.8.5(274361), CSD as541be, with quantum mechanics RM1
REM Compound InChI HEDRZPFGACZZDS-UHFFFAOYSA-N
REM Compound full name chloroform_
REM
REM Number of restraints found:
REM Bond lengths
REM     lengths/sigmas set by mogul                 0
REM     bonds to hydrogen set to neutron values     1
REM     bonds lengths set by partial QM             3
REM Bond Angles
REM     angles/sigmas set by mogul                  0
REM     non-H angles set by partial QM              3
REM     H bond angles set by partial QM             3
REM Trigonal planes (atoms bonded to 3 others that are held flat)
REM     trigonal atoms from 3 mogul bond angles     0
REM     atoms NOT trigonal from 3 mogul angles      0
REM     trigonal atoms from partial QM              0
REM     atoms not trigonal from partial QM          0
REM Torsions and 1-4 planes
REM     bonds where mogul states cis/trans          0
REM     bonds mogul indicates flat                  0
REM     bonds mogul indicates 3-fold staggered      0
REM     bonds mogul indicates not flat              0
REM     in flat 5/6 membered rings after PQM        0
REM     other flat bonds after partial QM           0
REM     sp3-sp3 set 3-fold staggered by QM          0
REM     All other torsions (unrestrained)           0
REM Total charge set to 0
REM Bonds defined by QM have a sigma set to 0.030 Angs
REM Angles defined by QM have a sigma set to 3.0 degrees

REM grade-cif2shelx output
REM Version: 0.0.5 <Dec 20 2013>
REM grade-cif2shelx extracts restraints from a grade CIF file
REM and translates them into SHELX syntax.
REM authors Oliver Smart and Julian Holstein.

REM bonds:
DFIX_CHL 1.776 0.030 C1 CL4
DFIX_CHL 1.776 0.030 C1 CL3
DFIX_CHL 1.776 0.030 C1 CL2

REM angles SHELX uses 1,3 distance restraints for angles,
REM these are derived by trig from the grade angle and two bond lengths:
REM CL3 C1 CL4 ang=108.1,3.0 b12=1.776,0.030 b23=1.776,0.030
DANG_CHL 2.875 0.064 CL3 CL4
REM CL2 C1 CL4 ang=108.1,3.0 b12=1.776,0.030 b23=1.776,0.030
DANG_CHL 2.875 0.064 CL2 CL4
REM CL2 C1 CL3 ang=108.1,3.0 b12=1.776,0.030 b23=1.776,0.030
DANG_CHL 2.875 0.064 CL2 CL3
;
3646
grade-BF4.dfix
;
REM Produced by Grade Web Server http://grade.globalphasing.org
REM --------- service provided by Global Phasing Ltd. ---------
REM
REM GEN: Generated by GRADE 1.2.13 (August 12 2017)
REM GEN: from mol2 file
REM GEN: using MOGUL 1.8.0(224370), CSD as540be, with quantum mechanics AM1
REM Compound InChI OADPYROAGNTBKO-UHFFFAOYSA-N
REM Compound full name anion
REM
REM Number of restraints found:
REM Bond lengths
REM     lengths/sigmas set by mogul                 4
REM     bonds to hydrogen set to neutron values     0
REM     bonds lengths set by partial QM             0
REM Bond Angles
REM     angles/sigmas set by mogul                  6
REM     non-H angles set by partial QM              0
REM     H bond angles set by partial QM             0
REM Trigonal planes (atoms bonded to 3 others that are held flat)
REM     trigonal atoms from 3 mogul bond angles     0
REM     atoms NOT trigonal from 3 mogul angles      0
REM     trigonal atoms from partial QM              0
REM     atoms not trigonal from partial QM          0
REM Torsions and 1-4 planes
REM     bonds where mogul states cis/trans          0
REM     bonds mogul indicates flat                  0
REM     bonds mogul indicates 3-fold staggered      0
REM     bonds mogul indicates not flat              0
REM     in flat 5/6 membered rings after PQM        0
REM     other flat bonds after partial QM           0
REM     sp3-sp3 set 3-fold staggered by QM          0
REM     All other torsions (unrestrained)           0
REM Total charge set to -1
REM Bonds defined by QM have a sigma set to 0.030 Angs
REM Angles defined by QM have a sigma set to 3.0 degrees

REM grade-cif2shelx output
REM Version: 0.0.5 <Dec 20 2013>
REM grade-cif2shelx extracts restraints from a grade CIF file
REM and translates them into SHELX syntax.
REM authors Oliver Smart and Julian Holstein.

REM bonds:
DFIX_BF4 1.375 0.032 B1 F2
DFIX_BF4 1.375 0.032 B1 F3
DFIX_BF4 1.375 0.032 B1 F4
DFIX_BF4 1.375 0.032 B1 F5

REM angles SHELX uses 1,3 distance restraints for angles,
REM these are derived by trig from the grade angle and two bond lengths:
REM F2 B1 F3 ang=109.5,5.0 b12=1.375,0.032 b23=1.375,0.032
DANG_BF4 2.246 0.078 F2 F3
REM F2 B1 F4 ang=109.5,5.0 b12=1.375,0.032 b23=1.375,0.032
DANG_BF4 2.246 0.078 F2 F4
REM F3 B1 F4 ang=109.5,5.0 b12=1.375,0.032 b23=1.375,0.032
DANG_BF4 2.246 0.078 F3 F4
REM F2 B1 F5 ang=109.5,5.0 b12=1.375,0.032 b23=1.375,0.032
DANG_BF4 2.246 0.078 F2 F5
REM F3 B1 F5 ang=109.5,5.0 b12=1.375,0.032 b23=1.375,0.032
DANG_BF4 2.246 0.078 F3 F5
REM F4 B1 F5 ang=109.5,5.0 b12=1.375,0.032 b23=1.375,0.032
DANG_BF4 2.246 0.078 F4 F5
;
65705

# start Validation Reply Form
_vrf_PLAT934_Cl_2                
;
PROBLEM: Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers ..         24 Check 
RESPONSE: In order to obtain a reasonable diffraction, we needed to use a long exposure time. This resulted in some damage to the crystal during collection, but with this trade-off, we were able to obtain a reasonable resolution for this macromolecular-type structure.  
;
_vrf_PLAT084_Cl_2                
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.42 Report
RESPONSE: The crystals are composed of a complex porous molecule and contain a high portion of disordered solvent. Despite being measured at the highly brilliant MX2 beam, better data could not be obtained. Moreover, special care has been taken to model this type of macromolecular structure. Resulting R values are not ideal in small molecule terms, but density maps suggest a good agreement of the observed electron density and the molecular model.
;
_vrf_PLAT082_Cl_2                
;
PROBLEM: High R1 Value ..................................       0.12 Report
RESPONSE: The crystals are composed of a complex porous molecule and contain a high portion of disordered solvent. Despite being measured at the highly brilliant MX2 beam, better data could not be obtained. Moreover, special care has been taken to model this type of macromolecular structure. Resulting R values are not ideal in small molecule terms, but density maps suggest a good agreement of the observed electron density and the molecular model.
;
_vrf_PLAT241_Cl_2                
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of      C14_2 Check 
RESPONSE: We have checked this atom and it has been assigned correctly.
;
_vrf_PLAT244_Cl_2                
;
PROBLEM: Low    'Solvent' Ueq as Compared to Neighbors of       B1_6 Check 
RESPONSE: We have checked this atom and it has been assigned correctly.
;
_vrf_PLAT260_Cl_2                
;
PROBLEM: Large Average Ueq of Residue Including       Pd1      0.110 Check 
RESPONSE: Where appropriate, the disorder of these atoms was modelled and the occupancy was carefully considered
;
_vrf_PLAT342_Cl_2                
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01096 Ang.  
RESPONSE: Large standard deviations of (C-C) bonds indicate high flexibility of the molecules in the crystal lattice, which might be additionally incresed by high mosaicity of the crystal
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# end Validation Reply Form
