# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_compound_6
_database_code_depnum_ccdc_archive 'CCDC 1923374'
loop_
_audit_author_name
_audit_author_address
'Florian Dyckhoff'
;Technical University Munich
Germany
;
_audit_update_record             
;
2019-08-22 deposited with the CCDC.	2019-09-18 downloaded from the CCDC.
;

#===============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C71.52 H86.20 N20 Pd, 2(F6 P), 2(C4 H10 O), 0.828(C3 H7)'
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C82 H112 F12 N20 O2 P2 Pd'
_chemical_formula_iupac          ?
_chemical_formula_weight         1806.26
_chemical_compound_source        'see text'

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'
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'
O O 0.0106 0.0060 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#===============================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_cell_length_a                   10.2595(19)
_cell_length_b                   11.748(2)
_cell_length_c                   20.722(4)
_cell_angle_alpha                104.056(6)
_cell_angle_beta                 92.793(6)
_cell_angle_gamma                111.557(5)
_cell_volume                     2226.8(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    100
_cell_measurement_reflns_used    9721
_cell_measurement_theta_min      2.2447
_cell_measurement_theta_max      25.8563
_cell_special_details            
;
;

_exptl_crystal_description       fragment
_exptl_crystal_colour            colourless

_exptl_crystal_size_max          0.345
_exptl_crystal_size_mid          0.131
_exptl_crystal_size_min          0.095
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             944
_exptl_absorpt_coefficient_mu    0.326
_exptl_crystal_density_meas_temp ?

# Permitted for _exptl_absorpt_correction_type :
# analytical     'analytical from crystal shape'
#                Example: de Meulenaer&Tompa: ABST
# cylinder       'cylindrical'
# gaussian       'Gaussian from crystal shape'
#                Example: PLATON/ABSG
# integration    'integration from crystal shape'
# multi-scan     'symmetry-related measurements'
#                Example: SADABS, MULABS
# none           'no absorption corr. applied'
# numerical      'numerical from crystal shape'
# psi-scan       'psi-scan corrections'
#                Example: PLATON/ABSP
# refdelf        'refined from delta-F'
#                Example: SHELXA,
# sphere         'spherical'
#                Example: PLATON/ABSS
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2, Bruker, 2016'
_exptl_absorpt_correction_T_min  0.6327
_exptl_absorpt_correction_T_max  0.7453

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             F.Dyckhoff
scanspeed                           20 s per frame
dx                                  41 mm
2780 frames measured in 12 data sets
phi-scans with delta_phi         = 0.5
omega-scans with delta_omega     = 0.5
shutterless mode
;
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'TXS rotating anode'
_diffrn_radiation_monochromator  'Helios optic'

_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker Photon CMOS '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_detector                 ' CMOS plate '
_diffrn_detector_area_resol_mean 16

# number of measured reflections (redundant set)
_diffrn_reflns_number            65958
_diffrn_reflns_av_R_equivalents  0.0675
_diffrn_reflns_av_unetI/netI     0.0373
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.92
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             8134
# number of observed reflections (> n sig(I))
_reflns_number_gt                7731
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'APEX III Control Software (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2017)'
_computing_data_reduction        'SAINT (Bruker, 2017)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  
'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2014)'

#===============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
;
 Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs etc. and is not
 relevant to the choice of reflections for refinement.
 R-factors based on F² are statistically about twice
 as large as those based on F, and R-factors based on
 ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'W=1/[Σ²(FO²)+(0.0376P)²+22.0423P] WHERE P=(FO²+2FC²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom


# Permitted for _refine_ls_hydrogen_treatment :
# refall            - refined all H-atom parameters
# refxyz            - refined H-atom coordinates only
# refU              - refined H-atom U only
# noref             - no refinement of H-atom parameters
# constr            - H-atom parameters constrained
# hetero            - H-atom parameters constrained for H on C,
#                     all H-atom parameters refined for H on
#                     heteroatoms
# heteroxyz         - H-atom parameters constrained for H on C,
#                     refined H-atom coordinates only for H
#                     on heteroatoms
# heteroU           - H-atom parameters constrained for H on C,
#                     refined H-atom U's only for H on
#                     heteroatoms
# heteronoref       - H-atom parameters constrained for H on C,
#                     no refinement of H-atom parameters for
#                     H on heteroatoms
# hetero-mixed      - H-atom parameters constrained for H on C
#                     and some heteroatoms, all H-atom
#                     parameters refined for H on remaining
#                     heteroatoms.
# heteroxyz-mixed   - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     coordinates only for H on remaining
#                     heteroatoms.
# heteroU-mixed     - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     U's only for H on remaining heteroatoms
# heteronoref-mixed - H-atom parameters constrained for H on C
#                     and some heteroatoms, no refinement of
#                     H-atom parameters for H on remaining
#                     heteroatoms
# mixed   - some constrained, some independent
# undef   - H-atom parameters not defined
_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         8134
_refine_ls_number_parameters     781
_refine_ls_number_restraints     651
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0897
_refine_ls_R_factor_gt           0.0851
_refine_ls_wR_factor_ref         0.2181
_refine_ls_wR_factor_gt          0.2143
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         3.078
_refine_diff_density_min         -1.480
_refine_diff_density_rms         0.127

#===============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd Uani 0.50000 0.50000 0.50000 1.000 0.0200(2) d SP . .
P1 P Uani 0.8508(3) 0.2032(2) 0.57292(13) 0.844(5) 0.0497(8) d DUP . 1
P1A P Uani 0.7892(15) 0.2022(11) 0.5844(7) 0.156(5) 0.0497(8) d DUP . 2
N1 N Uani 0.6723(6) 0.3633(6) 0.4198(3) 1.000 0.0485(19) d . . .
F1 F Uani 0.9935(7) 0.1784(6) 0.5722(4) 0.844(5) 0.076(3) d DUP . 1
N2 N Uani 0.5093(6) 0.2414(5) 0.4615(3) 1.000 0.0412(17) d . . .
F2 F Uani 0.7095(6) 0.2298(6) 0.5741(3) 0.844(5) 0.063(2) d DUP . 1
N3 N Uani 0.2765(6) 0.2368(5) 0.4688(3) 1.000 0.0334(17) d . . .
F3 F Uani 0.7874(7) 0.0985(6) 0.6127(3) 0.844(5) 0.065(2) d DUP . 1
N4 N Uani 0.1890(5) 0.3455(5) 0.4260(3) 1.000 0.0340(17) d . . .
F4 F Uani 0.9096(7) 0.3065(5) 0.5321(4) 0.844(5) 0.074(2) d DUP . 1
N5 N Uani 0.5584(7) 0.4880(9) 0.3396(4) 1.000 0.074(3) d . . .
F5 F Uani 0.7886(7) 0.0942(4) 0.5034(3) 0.844(5) 0.0642(18) d DUP . 1
F6 F Uani 0.9178(7) 0.3123(7) 0.6421(4) 0.844(5) 0.088(2) d DUP . 1
N6 N Uani 0.5312(7) 0.5272(8) 0.2887(4) 1.000 0.069(3) d . . .
N7 N Uani 0.6512(6) 0.5650(6) 0.2613(4) 1.000 0.054(2) d . . .
N8 N Uani -0.0297(6) 0.3590(6) 0.3103(3) 1.000 0.0391(19) d . . .
N9 N Uani -0.0526(6) 0.3480(6) 0.2456(3) 1.000 0.0409(19) d . . .
N10 N Uani 0.0765(6) 0.3939(5) 0.2260(3) 1.000 0.0405(17) d . . .
C1 C Uani 0.5732(6) 0.3639(6) 0.4604(3) 1.000 0.0340(19) d . . .
C2 C Uani 0.6707(10) 0.2439(9) 0.3943(5) 1.000 0.067(3) d . . .
C3 C Uani 0.5697(11) 0.1672(8) 0.4208(4) 1.000 0.067(3) d . . .
C4 C Uani 0.3884(9) 0.2044(6) 0.4964(4) 1.000 0.055(3) d . . .
C5 C Uani 0.3073(6) 0.3559(5) 0.4621(3) 1.000 0.0259(17) d . . .
C6 C Uani 0.1415(8) 0.1545(7) 0.4376(4) 1.000 0.049(2) d . . .
C7 C Uani 0.0864(7) 0.2239(7) 0.4115(4) 1.000 0.048(2) d . . .
C8 C Uani 0.7662(7) 0.4742(9) 0.4010(4) 1.000 0.056(3) d . . .
C9 C Uani 0.6962(7) 0.4992(8) 0.3459(4) 1.000 0.054(2) d . . .
C10 C Uani 0.7544(7) 0.5478(7) 0.2959(4) 1.000 0.052(2) d . . .
C11 C Uani 0.6568(8) 0.6221(8) 0.2069(5) 1.000 0.056(3) d . . .
C12 C Uani 0.6901(9) 0.7529(8) 0.2228(6) 1.000 0.070(3) d . . .
C13 C Uani 0.6931(10) 0.8070(9) 0.1694(6) 1.000 0.081(4) d . . .
C14 C Uani 0.6683(12) 0.7322(10) 0.1039(6) 1.000 0.086(4) d . . .
C15 C Uani 0.6364(10) 0.6035(9) 0.0898(5) 1.000 0.070(3) d . . .
C16 C Uani 0.6311(9) 0.5438(8) 0.1409(5) 1.000 0.060(3) d . . .
C17 C Uani 0.7242(16) 0.8396(13) 0.2882(8) 0.586(12) 0.052(3) d DUP A 10
C18 C Uani 0.8797(15) 0.8867(15) 0.3158(8) 0.586(12) 0.065(4) d DUP A 10
C19 C Uani 0.6850(16) 0.9538(13) 0.2972(8) 0.586(12) 0.063(4) d DUP A 10
C20 C Uani 0.5932(19) 0.403(4) 0.1281(14) 0.646(14) 0.062(3) d DUP B 3
C20A C Uani 0.601(4) 0.400(8) 0.120(3) 0.354(14) 0.061(4) d DUP B 4
C21 C Uani 0.4302(15) 0.3286(13) 0.1108(8) 0.646(14) 0.072(4) d DUP B 3
C21A C Uani 0.489(3) 0.329(2) 0.0548(14) 0.354(14) 0.065(5) d DUP B 4
C22 C Uani 0.6645(17) 0.3510(13) 0.0746(8) 0.646(14) 0.067(4) d DUP B 3
C22A C Uani 0.735(3) 0.381(2) 0.1084(14) 0.354(14) 0.061(6) d DUP B 4
C23 C Uani 0.1685(8) 0.4488(7) 0.4054(4) 1.000 0.049(2) d . . .
C24 C Uani 0.1130(6) 0.4147(6) 0.3330(3) 1.000 0.0365(19) d . . .
C25 C Uani 0.1794(7) 0.4346(6) 0.2790(4) 1.000 0.043(2) d . . .
C26 C Uani 0.105(3) 0.4119(17) 0.1656(10) 0.40(3) 0.035(4) d DUP . 12
C26A C Uani 0.072(2) 0.3863(14) 0.1515(7) 0.60(3) 0.042(5) d DUP . 13
C27 C Uani 0.145(3) 0.5336(17) 0.1557(10) 0.40(3) 0.037(4) d DUP . 12
C27A C Uani 0.1094(18) 0.5014(17) 0.1341(10) 0.60(3) 0.052(5) d DUP . 13
C28 C Uani 0.163(2) 0.541(2) 0.0901(10) 0.40(3) 0.044(4) d DUP . 12
C28A C Uani 0.114(2) 0.495(2) 0.0659(11) 0.60(3) 0.066(6) d DUP . 13
C29 C Uani 0.141(3) 0.434(2) 0.0377(9) 0.40(3) 0.043(5) d DUP . 12
C29A C Uani 0.079(3) 0.379(3) 0.0181(9) 0.60(3) 0.070(6) d DUP . 13
C30 C Uani 0.099(3) 0.319(2) 0.0498(9) 0.40(3) 0.044(4) d DUP . 12
C30A C Uani 0.042(2) 0.270(2) 0.0374(7) 0.60(3) 0.059(5) d DUP . 13
C31 C Uani 0.081(3) 0.3017(18) 0.1143(9) 0.40(3) 0.038(4) d DUP . 12
C31A C Uani 0.034(2) 0.2674(16) 0.1047(7) 0.60(3) 0.046(4) d DUP . 13
C32 C Uani 0.1632(19) 0.6487(16) 0.2107(10) 0.40(3) 0.036(4) d DUP . 12
C32A C Uani 0.1426(18) 0.6263(15) 0.1844(13) 0.60(3) 0.070(6) d DUP . 13
C33 C Uani 0.3203(18) 0.7310(18) 0.2357(12) 0.40(3) 0.041(5) d DUP . 12
C33A C Uani 0.3005(19) 0.7093(18) 0.192(2) 0.60(3) 0.113(11) d DUP . 13
C34 C Uani 0.088(2) 0.731(2) 0.1915(13) 0.40(3) 0.040(6) d DUP . 12
C34A C Uani 0.054(3) 0.700(2) 0.1669(16) 0.60(3) 0.092(9) d DUP . 13
C35 C Uani 0.040(3) 0.1732(19) 0.1260(10) 0.40(3) 0.049(5) d DUP . 12
C35A C Uani -0.020(2) 0.1448(15) 0.1230(7) 0.60(3) 0.050(4) d DUP . 13
C36 C Uani 0.140(3) 0.110(3) 0.0996(13) 0.40(3) 0.062(7) d DUP . 12
C36A C Uani 0.061(3) 0.0609(19) 0.0991(8) 0.60(3) 0.065(6) d DUP . 13
C37 C Uani -0.115(3) 0.092(2) 0.0948(15) 0.40(3) 0.065(7) d DUP . 12
C37A C Uani -0.180(2) 0.0772(18) 0.0972(14) 0.60(3) 0.086(8) d DUP . 13
F1A F Uani 0.890(3) 0.135(2) 0.5533(11) 0.156(5) 0.051(4) d DUP . 2
F2A F Uani 0.695(2) 0.276(2) 0.6161(13) 0.156(5) 0.056(6) d DUP . 2
F3A F Uani 0.753(3) 0.118(2) 0.6364(12) 0.156(5) 0.057(5) d DUP . 2
F4A F Uani 0.825(3) 0.2880(18) 0.5328(11) 0.156(5) 0.048(5) d DUP . 2
F5A F Uani 0.661(2) 0.0961(17) 0.5301(11) 0.156(5) 0.064(4) d DUP . 2
F6A F Uani 0.923(2) 0.309(2) 0.6367(11) 0.156(5) 0.066(5) d DUP . 2
O1 O Uani 0.3693(7) 0.0470(6) 0.1815(3) 1.000 0.072(2) d . . .
C38 C Uani 0.2996(12) 0.1425(11) 0.2814(5) 1.000 0.076(4) d . . .
C39 C Uani 0.4143(11) 0.1354(12) 0.2441(5) 1.000 0.087(4) d . . .
C40 C Uani 0.4742(11) 0.0305(11) 0.1455(5) 1.000 0.074(4) d . . .
C41 C Uani 0.4174(14) -0.0609(12) 0.0787(6) 1.000 0.105(5) d . . .
C17A C Uani 0.7072(19) 0.8220(17) 0.3107(13) 0.414(12) 0.054(4) d DUP A 11
C18A C Uani 0.824(2) 0.9530(19) 0.3257(12) 0.414(12) 0.068(5) d DUP A 11
C19A C Uani 0.5732(19) 0.8371(19) 0.3299(10) 0.414(12) 0.058(5) d DUP A 11
H4AB H Uiso 0.35217 0.11147 0.49097 1.000 0.0650 c RU . .
H2 H Uiso 0.72917 0.22031 0.36412 1.000 0.0800 c RU . .
H8AB H Uiso 0.79809 0.55001 0.44062 1.000 0.0680 c RU . .
H3 H Uiso 0.54373 0.07805 0.41312 1.000 0.0800 c RU . .
H4A H Uiso 0.41729 0.24922 0.54506 1.000 0.0650 c RU . .
H6 H Uiso 0.09669 0.06663 0.43500 1.000 0.0590 c RU . .
H7 H Uiso -0.00641 0.19457 0.38751 1.000 0.0570 c RU . .
H8A H Uiso 0.85105 0.45960 0.38715 1.000 0.0680 c RU . .
H10 H Uiso 0.84883 0.56608 0.28699 1.000 0.0630 c RU . .
H13 H Uiso 0.71219 0.89526 0.17833 1.000 0.0970 c RU . .
H14 H Uiso 0.67326 0.77010 0.06795 1.000 0.1030 c RU . .
H15 H Uiso 0.61746 0.55382 0.04422 1.000 0.0840 c RU . .
H17 H Uiso 0.67083 0.78990 0.31810 0.586(12) 0.0620 c RUP A 10
H18A H Uiso 0.89485 0.92704 0.36440 0.586(12) 0.0980 c RUP A 10
H18B H Uiso 0.93587 0.94910 0.29360 0.586(12) 0.0980 c RUP A 10
H18C H Uiso 0.90910 0.81464 0.30740 0.586(12) 0.0980 c RUP A 10
H19A H Uiso 0.68175 0.98811 0.34488 0.586(12) 0.0950 c RUP A 10
H19B H Uiso 0.59179 0.92807 0.27084 0.586(12) 0.0950 c RUP A 10
H19C H Uiso 0.75609 1.01949 0.28163 0.586(12) 0.0950 c RUP A 10
H20 H Uiso 0.62519 0.38894 0.17082 0.646(14) 0.0740 c RUP B 3
H20A H Uiso 0.56269 0.36320 0.15673 0.354(14) 0.0730 c RUP B 4
H21A H Uiso 0.40630 0.23977 0.11072 0.646(14) 0.1090 c RUP B 3
H21B H Uiso 0.39721 0.33120 0.06619 0.646(14) 0.1090 c RUP B 3
H21C H Uiso 0.38400 0.36779 0.14448 0.646(14) 0.1090 c RUP B 3
H21D H Uiso 0.42686 0.24490 0.05819 0.354(14) 0.0980 c RUP B 4
H21E H Uiso 0.53778 0.31804 0.01558 0.354(14) 0.0980 c RUP B 4
H21F H Uiso 0.43280 0.37854 0.04985 0.354(14) 0.0980 c RUP B 4
H22A H Uiso 0.63852 0.25997 0.06967 0.646(14) 0.1010 c RUP B 3
H22B H Uiso 0.76753 0.39625 0.08711 0.646(14) 0.1010 c RUP B 3
H22C H Uiso 0.63440 0.36266 0.03193 0.646(14) 0.1010 c RUP B 3
H22D H Uiso 0.71466 0.28945 0.09533 0.354(14) 0.0930 c RUP B 4
H22E H Uiso 0.80318 0.42312 0.14997 0.354(14) 0.0930 c RUP B 4
H22F H Uiso 0.77417 0.41752 0.07245 0.354(14) 0.0930 c RUP B 4
H23A H Uiso 0.26025 0.52315 0.41573 1.000 0.0600 c RU . .
H23B H Uiso 0.10165 0.47480 0.43220 1.000 0.0600 c RU . .
H25 H Uiso 0.27882 0.47028 0.27882 1.000 0.0510 c RU . .
H28 H Uiso 0.19022 0.62208 0.08134 0.40(3) 0.0520 c RUP . 12
H28A H Uiso 0.14224 0.57064 0.05224 0.60(3) 0.0790 c RUP . 13
H29 H Uiso 0.15509 0.44173 -0.00628 0.40(3) 0.0520 c RUP . 12
H29A H Uiso 0.08040 0.37489 -0.02818 0.60(3) 0.0840 c RUP . 13
H30 H Uiso 0.08060 0.24613 0.01297 0.40(3) 0.0520 c RUP . 12
H30A H Uiso 0.01893 0.19204 0.00379 0.60(3) 0.0710 c RUP . 13
H32 H Uiso 0.12089 0.61902 0.24910 0.40(3) 0.0440 c RUP . 12
H32A H Uiso 0.12198 0.60992 0.22866 0.60(3) 0.0840 c RUP . 13
H33A H Uiso 0.33026 0.80638 0.27193 0.40(3) 0.0610 c RUP . 12
H33B H Uiso 0.36613 0.75797 0.19852 0.40(3) 0.0610 c RUP . 12
H33C H Uiso 0.36550 0.68151 0.25283 0.40(3) 0.0610 c RUP . 12
H33D H Uiso 0.32199 0.79136 0.22560 0.60(3) 0.1690 c RUP . 13
H33E H Uiso 0.32441 0.72360 0.14896 0.60(3) 0.1690 c RUP . 13
H33F H Uiso 0.35646 0.66603 0.20751 0.60(3) 0.1690 c RUP . 13
H34A H Uiso 0.07502 0.78564 0.23255 0.40(3) 0.0590 c RUP . 12
H34B H Uiso -0.00475 0.67533 0.16443 0.40(3) 0.0590 c RUP . 12
H34C H Uiso 0.14602 0.78434 0.16544 0.40(3) 0.0590 c RUP . 12
H34D H Uiso 0.08242 0.78148 0.20166 0.60(3) 0.1360 c RUP . 13
H34E H Uiso -0.04662 0.64924 0.16497 0.60(3) 0.1360 c RUP . 13
H34F H Uiso 0.07138 0.71574 0.12319 0.60(3) 0.1360 c RUP . 13
H35 H Uiso 0.04775 0.18528 0.17570 0.40(3) 0.0590 c RUP . 12
H35A H Uiso -0.00757 0.16651 0.17329 0.60(3) 0.0600 c RUP . 13
H36A H Uiso 0.11045 0.02575 0.10801 0.40(3) 0.0930 c RUP . 12
H36B H Uiso 0.23711 0.16289 0.12280 0.40(3) 0.0930 c RUP . 12
H36C H Uiso 0.13742 0.09925 0.05114 0.40(3) 0.0930 c RUP . 12
H36D H Uiso 0.02132 -0.01747 0.11301 0.60(3) 0.0970 c RUP . 13
H36E H Uiso 0.16119 0.10679 0.11899 0.60(3) 0.0970 c RUP . 13
H36F H Uiso 0.05268 0.03915 0.04993 0.60(3) 0.0970 c RUP . 13
H37A H Uiso -0.14292 0.00749 0.10278 0.40(3) 0.0980 c RUP . 12
H37B H Uiso -0.12642 0.08146 0.04626 0.40(3) 0.0980 c RUP . 12
H37C H Uiso -0.17574 0.13353 0.11551 0.40(3) 0.0980 c RUP . 12
H37D H Uiso -0.21478 -0.00914 0.10249 0.60(3) 0.1280 c RUP . 13
H37E H Uiso -0.19779 0.07236 0.04947 0.60(3) 0.1280 c RUP . 13
H37F H Uiso -0.23003 0.12528 0.12306 0.60(3) 0.1280 c RUP . 13
H38A H Uiso 0.33903 0.19303 0.32814 1.000 0.1140 c RU . .
H38B H Uiso 0.23520 0.05625 0.28047 1.000 0.1140 c RU . .
H38C H Uiso 0.24734 0.18287 0.26069 1.000 0.1140 c RU . .
H39A H Uiso 0.46865 0.22053 0.23830 1.000 0.1040 c RU . .
H39B H Uiso 0.47945 0.11371 0.27101 1.000 0.1040 c RU . .
H40A H Uiso 0.53211 0.00041 0.17133 1.000 0.0880 c RU . .
H40B H Uiso 0.53716 0.11383 0.14033 1.000 0.0880 c RU . .
H41A H Uiso 0.49367 -0.08152 0.05901 1.000 0.1570 c RU . .
H41B H Uiso 0.37762 -0.02341 0.04961 1.000 0.1570 c RU . .
H41C H Uiso 0.34283 -0.13887 0.08279 1.000 0.1570 c RU . .
H17A H Uiso 0.73329 0.76973 0.33649 0.414(12) 0.0640 c RUP A 11
H18D H Uiso 0.84316 0.99447 0.37419 0.414(12) 0.1020 c RUP A 11
H18E H Uiso 0.79567 1.00437 0.30172 0.414(12) 0.1020 c RUP A 11
H18F H Uiso 0.91071 0.94500 0.31072 0.414(12) 0.1020 c RUP A 11
H19D H Uiso 0.59122 0.88839 0.37684 0.414(12) 0.0870 c RUP A 11
H19E H Uiso 0.49850 0.75288 0.32460 0.414(12) 0.0870 c RUP A 11
H19F H Uiso 0.54288 0.87980 0.30061 0.414(12) 0.0870 c RUP A 11


#===============================================================================

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 C1 2.025(7) . . yes
Pd1 C5 2.033(6) . . yes
Pd1 C1 2.025(7) . 2_666 yes
Pd1 C5 2.033(6) . 2_666 yes
P1 F5 1.593(6) . . yes
P1 F6 1.592(8) . . yes
P1 F2 1.591(7) . . yes
P1 F3 1.604(7) . . yes
P1 F1 1.594(8) . . yes
P1 F4 1.601(7) . . yes
P1A F1A 1.59(3) . . yes
P1A F2A 1.59(3) . . yes
P1A F3A 1.60(3) . . yes
P1A F4A 1.61(2) . . yes
P1A F5A 1.59(3) . . yes
P1A F6A 1.60(3) . . yes
N1 C2 1.367(12) . . yes
N1 C8 1.462(12) . . yes
N1 C1 1.352(9) . . yes
N2 C1 1.351(9) . . yes
N2 C3 1.395(12) . . yes
N2 C4 1.447(11) . . yes
N3 C6 1.377(10) . . yes
N3 C5 1.360(8) . . yes
N3 C4 1.467(11) . . yes
N4 C7 1.377(10) . . yes
N4 C5 1.344(9) . . yes
N4 C23 1.459(10) . . yes
N5 C9 1.368(11) . . yes
N5 N6 1.305(12) . . yes
N6 N7 1.351(11) . . yes
N7 C11 1.439(12) . . yes
N7 C10 1.353(11) . . yes
N8 N9 1.316(8) . . yes
N8 C24 1.368(9) . . yes
N9 N10 1.358(9) . . yes
N10 C26A 1.522(15) . . yes
N10 C25 1.346(10) . . yes
N10 C26 1.35(2) . . yes
C2 C3 1.341(14) . . no
C6 C7 1.342(11) . . no
C8 C9 1.464(12) . . no
C9 C10 1.361(12) . . no
C11 C16 1.401(14) . . no
C11 C12 1.394(13) . . no
C12 C13 1.400(16) . . no
C12 C17 1.42(2) . . no
C13 C14 1.379(17) . . no
C14 C15 1.375(15) . . no
C15 C16 1.398(14) . . no
C16 C20 1.50(4) . . no
C16 C20A 1.54(9) . . no
C17 C18 1.51(2) . . no
C17 C19 1.51(2) . . no
C20 C21 1.55(4) . . no
C20 C22 1.49(3) . . no
C20A C21A 1.56(7) . . no
C20A C22A 1.49(6) . . no
C23 C24 1.481(10) . . no
C24 C25 1.362(10) . . no
C26 C27 1.41(3) . . no
C26 C31 1.39(3) . . no
C26A C27A 1.41(3) . . no
C26A C31A 1.40(2) . . no
C27 C32 1.49(3) . . no
C27 C28 1.40(3) . . no
C27A C28A 1.40(3) . . no
C27A C32A 1.49(3) . . no
C28 C29 1.38(3) . . no
C28A C29A 1.39(4) . . no
C29 C30 1.35(3) . . no
C29A C30A 1.36(4) . . no
C30 C31 1.41(3) . . no
C30A C31A 1.41(2) . . no
C31 C35 1.50(3) . . no
C31A C35A 1.49(2) . . no
C32 C34 1.55(3) . . no
C32 C33 1.53(3) . . no
C32A C34A 1.55(4) . . no
C32A C33A 1.53(3) . . no
C35 C36 1.52(4) . . no
C35 C37 1.53(4) . . no
C35A C37A 1.54(3) . . no
C35A C36A 1.52(3) . . no
C2 H2 0.9500 . . no
C3 H3 0.9500 . . no
C4 H4A 0.9900 . . no
C4 H4AB 0.9900 . . no
C6 H6 0.9500 . . no
C7 H7 0.9500 . . no
C8 H8AB 0.9900 . . no
C8 H8A 0.9900 . . no
C10 H10 0.9500 . . no
C13 H13 0.9500 . . no
C14 H14 0.9500 . . no
C15 H15 0.9500 . . no
C17 H17 1.0000 . . no
C18 H18A 0.9800 . . no
C18 H18C 0.9800 . . no
C18 H18B 0.9800 . . no
C19 H19B 0.9800 . . no
C19 H19C 0.9800 . . no
C19 H19A 0.9800 . . no
C20 H20 1.0000 . . no
C20A H20A 0.9900 . . no
C21 H21C 0.9800 . . no
C21 H21A 0.9800 . . no
C21 H21B 0.9800 . . no
C21A H21F 0.9800 . . no
C21A H21E 0.9800 . . no
C21A H21D 0.9800 . . no
C22 H22A 0.9800 . . no
C22 H22C 0.9800 . . no
C22 H22B 0.9800 . . no
C22A H22F 0.9800 . . no
C22A H22E 0.9800 . . no
C22A H22D 0.9800 . . no
C23 H23A 0.9900 . . no
C23 H23B 0.9900 . . no
C25 H25 0.9500 . . no
C28 H28 0.9500 . . no
C28A H28A 0.9500 . . no
C29 H29 0.9500 . . no
C29A H29A 0.9500 . . no
C30 H30 0.9500 . . no
C30A H30A 0.9500 . . no
C32 H32 1.0000 . . no
C32A H32A 1.0000 . . no
C33 H33C 0.9800 . . no
C33 H33A 0.9800 . . no
C33 H33B 0.9800 . . no
C33A H33F 0.9800 . . no
C33A H33D 0.9800 . . no
C33A H33E 0.9700 . . no
C34 H34A 0.9800 . . no
C34 H34B 0.9800 . . no
C34 H34C 0.9800 . . no
C34A H34F 0.9800 . . no
C34A H34E 0.9800 . . no
C34A H34D 0.9800 . . no
C35 H35 1.0000 . . no
C35A H35A 1.0000 . . no
C36 H36A 0.9900 . . no
C36 H36C 0.9800 . . no
C36 H36B 0.9800 . . no
C36A H36D 0.9800 . . no
C36A H36F 0.9800 . . no
C36A H36E 0.9800 . . no
C37 H37C 0.9800 . . no
C37 H37B 0.9800 . . no
C37 H37A 0.9900 . . no
C37A H37E 0.9800 . . no
C37A H37F 0.9800 . . no
C37A H37D 0.9800 . . no
O1 C39 1.382(12) . . yes
O1 C40 1.383(14) . . yes
C38 C39 1.456(17) . . no
C40 C41 1.466(16) . . no
C38 H38A 0.9800 . . no
C38 H38B 0.9800 . . no
C38 H38C 0.9800 . . no
C39 H39A 0.9900 . . no
C39 H39B 0.9900 . . no
C40 H40A 0.9900 . . no
C40 H40B 0.9900 . . no
C41 H41A 0.9800 . . no
C41 H41B 0.9800 . . no
C41 H41C 0.9800 . . no
C17A C18A 1.51(3) . . no
C17A C19A 1.51(3) . . no
C17A H17A 1.0000 . . no
C18A H18D 0.9800 . . no
C18A H18E 0.9800 . . no
C18A H18F 0.9900 . . no
C19A H19D 0.9800 . . no
C19A H19E 0.9800 . . no
C19A H19F 0.9800 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Pd1 C5 83.3(3) . . . yes
C1 Pd1 C1 180.00 . . 2_666 yes
C1 Pd1 C5 96.7(3) . . 2_666 yes
C1 Pd1 C5 96.7(3) 2_666 . . yes
C5 Pd1 C5 180.00 . . 2_666 yes
C1 Pd1 C5 83.3(3) 2_666 . 2_666 yes
F1 P1 F3 90.4(4) . . . yes
F1 P1 F4 90.9(4) . . . yes
F1 P1 F5 88.3(4) . . . yes
F1 P1 F6 90.0(4) . . . yes
F2 P1 F3 90.0(4) . . . yes
F2 P1 F4 88.7(4) . . . yes
F2 P1 F5 92.3(4) . . . yes
F2 P1 F6 89.4(4) . . . yes
F3 P1 F4 178.4(4) . . . yes
F3 P1 F5 89.7(3) . . . yes
F3 P1 F6 90.8(4) . . . yes
F4 P1 F5 89.4(4) . . . yes
F4 P1 F6 90.1(4) . . . yes
F5 P1 F6 178.2(4) . . . yes
F1 P1 F2 179.3(4) . . . yes
F1A P1A F2A 177.1(16) . . . yes
F1A P1A F4A 89.7(15) . . . yes
F1A P1A F5A 89.0(14) . . . yes
F1A P1A F3A 91.0(15) . . . yes
F2A P1A F3A 90.7(16) . . . yes
F2A P1A F4A 88.7(15) . . . yes
F2A P1A F5A 93.4(14) . . . yes
F2A P1A F6A 88.7(14) . . . yes
F3A P1A F4A 179.3(15) . . . yes
F3A P1A F5A 90.8(14) . . . yes
F3A P1A F6A 90.8(14) . . . yes
F4A P1A F5A 89.5(14) . . . yes
F4A P1A F6A 89.0(14) . . . yes
F5A P1A F6A 177.5(15) . . . yes
F1A P1A F6A 89.0(15) . . . yes
C2 N1 C8 122.5(7) . . . yes
C1 N1 C2 112.3(7) . . . yes
C1 N1 C8 125.2(7) . . . yes
C1 N2 C3 109.5(6) . . . yes
C1 N2 C4 119.9(6) . . . yes
C3 N2 C4 130.3(6) . . . yes
C5 N3 C6 111.6(6) . . . yes
C4 N3 C5 120.2(6) . . . yes
C4 N3 C6 127.4(6) . . . yes
C5 N4 C23 125.3(6) . . . yes
C7 N4 C23 123.5(6) . . . yes
C5 N4 C7 111.2(6) . . . yes
N6 N5 C9 109.8(8) . . . yes
N5 N6 N7 107.5(7) . . . yes
C10 N7 C11 130.2(7) . . . yes
N6 N7 C10 109.4(7) . . . yes
N6 N7 C11 120.3(7) . . . yes
N9 N8 C24 109.6(6) . . . yes
N8 N9 N10 106.8(6) . . . yes
N9 N10 C25 109.9(6) . . . yes
N9 N10 C26A 114.7(9) . . . yes
C25 N10 C26 122.0(14) . . . yes
N9 N10 C26 127.8(14) . . . yes
C25 N10 C26A 135.4(10) . . . yes
N1 C1 N2 104.6(6) . . . yes
Pd1 C1 N2 123.2(5) . . . yes
Pd1 C1 N1 131.3(5) . . . yes
N1 C2 C3 105.7(9) . . . yes
N2 C3 C2 107.9(8) . . . yes
N2 C4 N3 109.6(6) . . . yes
N3 C5 N4 104.0(5) . . . yes
Pd1 C5 N4 134.1(5) . . . yes
Pd1 C5 N3 121.9(5) . . . yes
N3 C6 C7 105.9(7) . . . yes
N4 C7 C6 107.4(7) . . . yes
N1 C8 C9 112.1(7) . . . yes
C8 C9 C10 128.4(8) . . . no
N5 C9 C8 124.5(8) . . . yes
N5 C9 C10 106.9(7) . . . yes
N7 C10 C9 106.5(7) . . . yes
C12 C11 C16 123.5(9) . . . no
N7 C11 C12 118.2(9) . . . yes
N7 C11 C16 118.3(8) . . . yes
C13 C12 C17 115.4(10) . . . no
C11 C12 C13 117.6(10) . . . no
C11 C12 C17 126.9(11) . . . no
C12 C13 C14 120.0(10) . . . no
C13 C14 C15 121.0(10) . . . no
C14 C15 C16 121.7(10) . . . no
C11 C16 C20 120.1(13) . . . no
C11 C16 C15 116.1(9) . . . no
C15 C16 C20A 118(2) . . . no
C11 C16 C20A 126(2) . . . no
C15 C16 C20 123.7(14) . . . no
C12 C17 C18 111.6(13) . . . no
C12 C17 C19 117.6(13) . . . no
C18 C17 C19 108.2(13) . . . no
C16 C20 C21 111(2) . . . no
C16 C20 C22 113(2) . . . no
C21 C20 C22 110(2) . . . no
C16 C20A C22A 110(5) . . . no
C21A C20A C22A 110(4) . . . no
C16 C20A C21A 111(4) . . . no
N4 C23 C24 113.8(6) . . . yes
C23 C24 C25 131.7(7) . . . no
N8 C24 C23 121.0(6) . . . yes
N8 C24 C25 107.2(6) . . . yes
N10 C25 C24 106.5(6) . . . yes
C27 C26 C31 123.7(18) . . . no
N10 C26 C31 115.4(16) . . . yes
N10 C26 C27 120.7(18) . . . yes
C27A C26A C31A 123.8(15) . . . no
N10 C26A C27A 117.3(13) . . . yes
N10 C26A C31A 118.9(13) . . . yes
C28 C27 C32 121.0(18) . . . no
C26 C27 C28 116.4(19) . . . no
C26 C27 C32 122.6(18) . . . no
C26A C27A C32A 122.9(17) . . . no
C26A C27A C28A 117.1(18) . . . no
C28A C27A C32A 119.9(18) . . . no
C27 C28 C29 122(2) . . . no
C27A C28A C29A 121(2) . . . no
C28 C29 C30 119.3(18) . . . no
C28A C29A C30A 119.9(18) . . . no
C29 C30 C31 123.4(19) . . . no
C29A C30A C31A 123.2(17) . . . no
C26 C31 C30 115.5(19) . . . no
C30 C31 C35 121.6(18) . . . no
C26 C31 C35 122.9(17) . . . no
C26A C31A C30A 115.2(16) . . . no
C26A C31A C35A 123.2(13) . . . no
C30A C31A C35A 121.5(15) . . . no
C27 C32 C33 110.6(19) . . . no
C33 C32 C34 109.6(16) . . . no
C27 C32 C34 114.0(19) . . . no
C27A C32A C34A 114(2) . . . no
C33A C32A C34A 109.4(17) . . . no
C27A C32A C33A 109.6(19) . . . no
C31 C35 C37 109(2) . . . no
C31 C35 C36 111(2) . . . no
C36 C35 C37 113(2) . . . no
C31A C35A C37A 108.4(16) . . . no
C36A C35A C37A 112.9(16) . . . no
C31A C35A C36A 113.4(17) . . . no
C3 C2 H2 127.00 . . . no
N1 C2 H2 127.00 . . . no
N2 C3 H3 126.00 . . . no
C2 C3 H3 126.00 . . . no
N3 C4 H4AB 110.00 . . . no
N2 C4 H4AB 110.00 . . . no
N2 C4 H4A 110.00 . . . no
N3 C4 H4A 110.00 . . . no
H4AB C4 H4A 108.00 . . . no
N3 C6 H6 127.00 . . . no
C7 C6 H6 127.00 . . . no
C6 C7 H7 126.00 . . . no
N4 C7 H7 126.00 . . . no
N1 C8 H8AB 109.00 . . . no
C9 C8 H8A 109.00 . . . no
N1 C8 H8A 109.00 . . . no
C9 C8 H8AB 109.00 . . . no
H8AB C8 H8A 108.00 . . . no
C9 C10 H10 127.00 . . . no
N7 C10 H10 127.00 . . . no
C14 C13 H13 120.00 . . . no
C12 C13 H13 120.00 . . . no
C13 C14 H14 120.00 . . . no
C15 C14 H14 119.00 . . . no
C14 C15 H15 119.00 . . . no
C16 C15 H15 119.00 . . . no
C18 C17 H17 106.00 . . . no
C19 C17 H17 106.00 . . . no
C12 C17 H17 106.00 . . . no
C17 C18 H18A 109.00 . . . no
H18B C18 H18C 110.00 . . . no
C17 C18 H18C 109.00 . . . no
H18A C18 H18B 109.00 . . . no
C17 C18 H18B 110.00 . . . no
H18A C18 H18C 109.00 . . . no
C17 C19 H19B 109.00 . . . no
C17 C19 H19C 109.00 . . . no
C17 C19 H19A 110.00 . . . no
H19A C19 H19B 110.00 . . . no
H19A C19 H19C 109.00 . . . no
H19B C19 H19C 109.00 . . . no
C21 C20 H20 107.00 . . . no
C22 C20 H20 108.00 . . . no
C16 C20 H20 108.00 . . . no
C16 C20A H20A 109.00 . . . no
C21A C20A H20A 108.00 . . . no
C22A C20A H20A 109.00 . . . no
H21B C21 H21C 109.00 . . . no
C20 C21 H21B 109.00 . . . no
C20 C21 H21A 109.00 . . . no
H21A C21 H21C 109.00 . . . no
C20 C21 H21C 110.00 . . . no
H21A C21 H21B 109.00 . . . no
C20A C21A H21F 110.00 . . . no
C20A C21A H21E 109.00 . . . no
H21D C21A H21F 110.00 . . . no
H21D C21A H21E 109.00 . . . no
C20A C21A H21D 109.00 . . . no
H21E C21A H21F 110.00 . . . no
H22A C22 H22C 110.00 . . . no
H22A C22 H22B 109.00 . . . no
C20 C22 H22B 109.00 . . . no
H22B C22 H22C 110.00 . . . no
C20 C22 H22A 109.00 . . . no
C20 C22 H22C 109.00 . . . no
C20A C22A H22E 109.00 . . . no
C20A C22A H22F 110.00 . . . no
C20A C22A H22D 109.00 . . . no
H22D C22A H22F 110.00 . . . no
H22E C22A H22F 110.00 . . . no
H22D C22A H22E 110.00 . . . no
C24 C23 H23A 109.00 . . . no
N4 C23 H23A 109.00 . . . no
N4 C23 H23B 109.00 . . . no
C24 C23 H23B 109.00 . . . no
H23A C23 H23B 108.00 . . . no
C24 C25 H25 127.00 . . . no
N10 C25 H25 127.00 . . . no
C29 C28 H28 119.00 . . . no
C27 C28 H28 119.00 . . . no
C29A C28A H28A 119.00 . . . no
C27A C28A H28A 120.00 . . . no
C28 C29 H29 120.00 . . . no
C30 C29 H29 121.00 . . . no
C28A C29A H29A 120.00 . . . no
C30A C29A H29A 120.00 . . . no
C31 C30 H30 118.00 . . . no
C29 C30 H30 118.00 . . . no
C31A C30A H30A 119.00 . . . no
C29A C30A H30A 118.00 . . . no
C27 C32 H32 107.00 . . . no
C33 C32 H32 107.00 . . . no
C34 C32 H32 107.00 . . . no
C34A C32A H32A 108.00 . . . no
C27A C32A H32A 108.00 . . . no
C33A C32A H32A 108.00 . . . no
C32 C33 H33A 110.00 . . . no
H33A C33 H33C 109.00 . . . no
H33B C33 H33C 109.00 . . . no
C32 C33 H33C 109.00 . . . no
H33A C33 H33B 109.00 . . . no
C32 C33 H33B 110.00 . . . no
C32A C33A H33F 109.00 . . . no
H33D C33A H33E 110.00 . . . no
C32A C33A H33D 109.00 . . . no
C32A C33A H33E 110.00 . . . no
H33E C33A H33F 110.00 . . . no
H33D C33A H33F 109.00 . . . no
C32 C34 H34B 110.00 . . . no
C32 C34 H34A 109.00 . . . no
C32 C34 H34C 110.00 . . . no
H34A C34 H34B 109.00 . . . no
H34A C34 H34C 109.00 . . . no
H34B C34 H34C 109.00 . . . no
H34D C34A H34F 110.00 . . . no
H34E C34A H34F 110.00 . . . no
C32A C34A H34F 109.00 . . . no
C32A C34A H34D 109.00 . . . no
C32A C34A H34E 109.00 . . . no
H34D C34A H34E 110.00 . . . no
C37 C35 H35 108.00 . . . no
C31 C35 H35 108.00 . . . no
C36 C35 H35 108.00 . . . no
C31A C35A H35A 107.00 . . . no
C36A C35A H35A 107.00 . . . no
C37A C35A H35A 107.00 . . . no
C35 C36 H36A 110.00 . . . no
H36A C36 H36B 109.00 . . . no
H36A C36 H36C 109.00 . . . no
H36B C36 H36C 109.00 . . . no
C35 C36 H36C 110.00 . . . no
C35 C36 H36B 110.00 . . . no
H36D C36A H36E 109.00 . . . no
C35A C36A H36F 109.00 . . . no
H36E C36A H36F 109.00 . . . no
C35A C36A H36D 109.00 . . . no
C35A C36A H36E 110.00 . . . no
H36D C36A H36F 109.00 . . . no
H37B C37 H37C 110.00 . . . no
C35 C37 H37B 110.00 . . . no
C35 C37 H37A 109.00 . . . no
H37A C37 H37B 109.00 . . . no
H37A C37 H37C 109.00 . . . no
C35 C37 H37C 110.00 . . . no
C35A C37A H37F 110.00 . . . no
H37D C37A H37F 109.00 . . . no
H37E C37A H37F 109.00 . . . no
H37D C37A H37E 109.00 . . . no
C35A C37A H37D 110.00 . . . no
C35A C37A H37E 110.00 . . . no
C39 O1 C40 116.5(9) . . . yes
O1 C39 C38 114.0(10) . . . yes
O1 C40 C41 112.9(10) . . . yes
C39 C38 H38A 109.00 . . . no
C39 C38 H38B 109.00 . . . no
C39 C38 H38C 109.00 . . . no
H38A C38 H38B 109.00 . . . no
H38A C38 H38C 110.00 . . . no
H38B C38 H38C 109.00 . . . no
O1 C39 H39A 109.00 . . . no
O1 C39 H39B 109.00 . . . no
C38 C39 H39A 109.00 . . . no
C38 C39 H39B 109.00 . . . no
H39A C39 H39B 108.00 . . . no
O1 C40 H40A 109.00 . . . no
O1 C40 H40B 109.00 . . . no
C41 C40 H40A 109.00 . . . no
C41 C40 H40B 109.00 . . . no
H40A C40 H40B 108.00 . . . no
C40 C41 H41A 109.00 . . . no
C40 C41 H41B 109.00 . . . no
C40 C41 H41C 109.00 . . . no
H41A C41 H41B 109.00 . . . no
H41A C41 H41C 109.00 . . . no
H41B C41 H41C 109.00 . . . no
C18A C17A C19A 108.3(17) . . . no
C18A C17A H17A 110.00 . . . no
C19A C17A H17A 110.00 . . . no
C17A C18A H18D 110.00 . . . no
C17A C18A H18E 110.00 . . . no
C17A C18A H18F 109.00 . . . no
H18D C18A H18E 110.00 . . . no
H18D C18A H18F 109.00 . . . no
H18E C18A H18F 109.00 . . . no
C17A C19A H19D 110.00 . . . no
C17A C19A H19E 109.00 . . . no
C17A C19A H19F 109.00 . . . no
H19D C19A H19E 110.00 . . . no
H19D C19A H19F 109.00 . . . no
H19E C19A H19F 109.00 . . . no

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
C5 Pd1 C1 N1 129.8(6) . . . . no
C5 Pd1 C1 N2 -38.1(5) . . . . no
C5 Pd1 C1 N1 -50.2(6) 2_666 . . . no
C5 Pd1 C1 N2 141.9(5) 2_666 . . . no
C1 Pd1 C5 N3 43.9(5) . . . . no
C1 Pd1 C5 N4 -133.6(7) . . . . no
C1 Pd1 C5 N3 -136.1(5) 2_666 . . . no
C1 Pd1 C5 N4 46.4(7) 2_666 . . . no
C2 N1 C1 Pd1 -168.2(6) . . . . no
C2 N1 C1 N2 1.2(8) . . . . no
C8 N1 C1 Pd1 8.3(10) . . . . no
C8 N1 C1 N2 177.7(6) . . . . no
C1 N1 C2 C3 -1.4(10) . . . . no
C8 N1 C2 C3 -178.0(8) . . . . no
C1 N1 C8 C9 -81.3(9) . . . . no
C2 N1 C8 C9 94.8(9) . . . . no
C3 N2 C1 Pd1 170.0(5) . . . . no
C3 N2 C1 N1 -0.6(8) . . . . no
C4 N2 C1 Pd1 -4.6(9) . . . . no
C4 N2 C1 N1 -175.1(6) . . . . no
C1 N2 C3 C2 -0.2(10) . . . . no
C4 N2 C3 C2 173.6(8) . . . . no
C1 N2 C4 N3 57.3(8) . . . . no
C3 N2 C4 N3 -116.0(8) . . . . no
C5 N3 C4 N2 -50.3(8) . . . . no
C6 N3 C4 N2 118.6(8) . . . . no
C4 N3 C5 Pd1 -7.8(9) . . . . no
C4 N3 C5 N4 170.3(6) . . . . no
C6 N3 C5 Pd1 -178.3(5) . . . . no
C6 N3 C5 N4 -0.2(8) . . . . no
C4 N3 C6 C7 -170.3(7) . . . . no
C5 N3 C6 C7 -0.6(9) . . . . no
C7 N4 C5 Pd1 178.7(5) . . . . no
C7 N4 C5 N3 1.0(7) . . . . no
C23 N4 C5 Pd1 -2.4(11) . . . . no
C23 N4 C5 N3 179.8(6) . . . . no
C5 N4 C7 C6 -1.4(9) . . . . no
C23 N4 C7 C6 179.7(7) . . . . no
C5 N4 C23 C24 130.6(7) . . . . no
C7 N4 C23 C24 -50.6(10) . . . . no
C9 N5 N6 N7 -0.3(11) . . . . no
N6 N5 C9 C8 174.6(9) . . . . no
N6 N5 C9 C10 0.0(11) . . . . no
N5 N6 N7 C10 0.4(10) . . . . no
N5 N6 N7 C11 -175.4(8) . . . . no
N6 N7 C10 C9 -0.4(10) . . . . no
C11 N7 C10 C9 174.9(9) . . . . no
N6 N7 C11 C12 85.3(11) . . . . no
N6 N7 C11 C16 -95.8(10) . . . . no
C10 N7 C11 C12 -89.6(12) . . . . no
C10 N7 C11 C16 89.3(12) . . . . no
C24 N8 N9 N10 1.6(8) . . . . no
N9 N8 C24 C23 174.7(7) . . . . no
N9 N8 C24 C25 -1.9(8) . . . . no
N8 N9 N10 C25 -0.6(8) . . . . no
N8 N9 N10 C26A 178.7(9) . . . . no
N9 N10 C25 C24 -0.5(8) . . . . no
C26A N10 C25 C24 -179.6(11) . . . . no
N9 N10 C26A C27A 108.8(16) . . . . no
N9 N10 C26A C31A -72(2) . . . . no
C25 N10 C26A C27A -72(2) . . . . no
C25 N10 C26A C31A 106.7(18) . . . . no
N1 C2 C3 N2 1.0(11) . . . . no
N3 C6 C7 N4 1.2(9) . . . . no
N1 C8 C9 N5 39.7(12) . . . . no
N1 C8 C9 C10 -147.0(9) . . . . no
N5 C9 C10 N7 0.3(10) . . . . no
C8 C9 C10 N7 -174.0(9) . . . . no
N7 C11 C12 C13 -179.1(8) . . . . no
N7 C11 C12 C17 2.1(16) . . . . no
C16 C11 C12 C13 2.2(15) . . . . no
C16 C11 C12 C17 -176.7(12) . . . . no
N7 C11 C16 C15 179.4(8) . . . . no
N7 C11 C16 C20 2.3(17) . . . . no
C12 C11 C16 C15 -1.8(14) . . . . no
C12 C11 C16 C20 -178.9(14) . . . . no
C11 C12 C13 C14 -2.1(16) . . . . no
C17 C12 C13 C14 176.9(12) . . . . no
C11 C12 C17 C18 84.7(16) . . . . no
C11 C12 C17 C19 -149.5(12) . . . . no
C13 C12 C17 C18 -94.2(14) . . . . no
C13 C12 C17 C19 31.6(18) . . . . no
C12 C13 C14 C15 1.9(18) . . . . no
C13 C14 C15 C16 -1.6(18) . . . . no
C14 C15 C16 C11 1.5(16) . . . . no
C14 C15 C16 C20 178.4(15) . . . . no
C11 C16 C20 C21 97.0(19) . . . . no
C11 C16 C20 C22 -138.7(16) . . . . no
C15 C16 C20 C21 -80(2) . . . . no
C15 C16 C20 C22 45(2) . . . . no
N4 C23 C24 N8 87.7(9) . . . . no
N4 C23 C24 C25 -96.6(9) . . . . no
N8 C24 C25 N10 1.5(8) . . . . no
C23 C24 C25 N10 -174.6(7) . . . . no
N10 C26A C27A C28A 176.0(17) . . . . no
N10 C26A C27A C32A -4(3) . . . . no
C31A C26A C27A C28A -3(3) . . . . no
C31A C26A C27A C32A 177(2) . . . . no
N10 C26A C31A C30A -175.8(17) . . . . no
N10 C26A C31A C35A 8(3) . . . . no
C27A C26A C31A C30A 3(3) . . . . no
C27A C26A C31A C35A -173(2) . . . . no
C26A C27A C28A C29A 2(3) . . . . no
C32A C27A C28A C29A -178(2) . . . . no
C26A C27A C32A C33A 111(2) . . . . no
C26A C27A C32A C34A -126(2) . . . . no
C28A C27A C32A C33A -69(3) . . . . no
C28A C27A C32A C34A 53(3) . . . . no
C27A C28A C29A C30A -1(4) . . . . no
C28A C29A C30A C31A 1(4) . . . . no
C29A C30A C31A C26A -2(3) . . . . no
C29A C30A C31A C35A 174(2) . . . . no
C26A C31A C35A C36A -127(2) . . . . no
C26A C31A C35A C37A 107(2) . . . . no
C30A C31A C35A C36A 57(3) . . . . no
C30A C31A C35A C37A -70(3) . . . . no
C40 O1 C39 C38 -176.1(10) . . . . no
C39 O1 C40 C41 -177.6(10) . . . . no

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
C4 H4AB F5 0.9900 2.3500 3.306(9) 162.00 2_656 yes
C4 H4AB F5A 0.9900 2.3200 3.28(2) 162.00 2_656 yes
C6 H6 F1A 0.9500 2.4900 3.35(2) 150.00 2_656 yes
C8 H8A N8 0.9900 2.4000 3.314(10) 153.00 1_655 yes
C10 H10 F6 0.9500 2.4600 3.187(11) 133.00 2_766 yes
C10 H10 F6A 0.9500 2.4700 3.17(2) 130.00 2_766 yes
C17 H17 N7 1.0000 2.5500 2.931(17) 103.00 . yes
C18 H18A F1 0.9800 2.5000 2.994(18) 111.00 2_766 yes
C20 H20 N7 1.0000 2.3500 2.84(3) 109.00 . yes
C23 H23A F2A 0.9900 2.4900 3.17(2) 125.00 2_666 yes
C23 H23B F4 0.9900 2.5400 3.251(11) 128.00 2_666 yes
C23 H23B F4A 0.9900 2.5100 3.02(2) 112.00 2_666 yes
C25 H25 N6 0.9500 2.4100 3.345(11) 168.00 . yes
C32A H32A N10 1.0000 2.3900 2.92(2) 112.00 . yes
C35A H35A N9 1.0000 2.5000 3.161(17) 123.00 . yes
C35A H35A N10 1.0000 2.4200 2.955(17) 113.00 . yes

# Loop Mechanism for Extra Tables(s)

#loop_
#_publ_manuscript_incl_extra_item
#'_geom_extra_tableA_col_1'
#'_geom_extra_tableA_col_2'
#'_geom_extra_tableA_col_3'
#'_geom_extra_table_head_A'
#'_geom_table_footnote_A'
#'_geom_extra_tableB_col_1'
#'_geom_extra_tableB_col_2'
#'_geom_extra_tableB_col_3'
#'_geom_extra_table_head_B'
#'_geom_table_footnote_B'


#
#loop_
#_geom_extra_tableA_col_1
#_geom_extra_tableA_col_2
#_geom_extra_tableA_col_3
# ? ? ?


#
#loop_
#_geom_extra_tableB_col_1
#_geom_extra_tableB_col_2
#_geom_extra_tableB_col_3
# ? ? ?


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;

# start Validation Reply Form
_vrf_PLAT971_compound_6          
;
PROBLEM: Check Calcd Resid. Dens. 1.02A From Pd1 3.16 eA-3
RESPONSE: The residual density stems from slight twinning
due to the constitution of the measured crystal. Compound 6 
crystallizes in adhered plates, therefore no pristine single 
crystal could be used in the measurement.
;
####################################################################### 
# 
# 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_compound_4_sq
_database_code_depnum_ccdc_archive 'CCDC 1923375'
loop_
_audit_author_name
_audit_author_address
'Florian Dyckhoff'
;Technical University Munich
Germany
;
_audit_update_record             
;
2019-08-22 deposited with the CCDC.	2019-09-18 downloaded from the CCDC.
;

#===============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C74 H92 N20 Ni, 2(F6 P)'
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C74 H92 F12 N20 Ni1 P2'
_chemical_formula_iupac          ?
_chemical_formula_weight         1610.31
_chemical_compound_source        'see text'

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'
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'
Ni Ni 0.3393 1.1124 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#===============================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_cell_length_a                   9.9082(15)
_cell_length_b                   11.862(2)
_cell_length_c                   19.211(3)
_cell_angle_alpha                97.837(5)
_cell_angle_beta                 93.258(5)
_cell_angle_gamma                106.980(5)
_cell_volume                     2128.1(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    100
_cell_measurement_reflns_used    9871
_cell_measurement_theta_min      2.5099
_cell_measurement_theta_max      26.2477

_cell_special_details            
;
;

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear colourless'

_exptl_crystal_size_max          0.206
_exptl_crystal_size_mid          0.129
_exptl_crystal_size_min          0.064
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             842
_exptl_absorpt_coefficient_mu    0.343
_exptl_crystal_density_meas_temp ?

# Permitted for _exptl_absorpt_correction_type :
# analytical     'analytical from crystal shape'
#                Example: de Meulenaer&Tompa: ABST
# cylinder       'cylindrical'
# gaussian       'Gaussian from crystal shape'
#                Example: PLATON/ABSG
# integration    'integration from crystal shape'
# multi-scan     'symmetry-related measurements'
#                Example: SADABS, MULABS
# none           'no absorption corr. applied'
# numerical      'numerical from crystal shape'
# psi-scan       'psi-scan corrections'
#                Example: PLATON/ABSP
# refdelf        'refined from delta-F'
#                Example: SHELXA,
# sphere         'spherical'
#                Example: PLATON/ABSS
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2, Bruker, 2016'
_exptl_absorpt_correction_T_min  0.7045
_exptl_absorpt_correction_T_max  0.7454

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             F. Kaiser
scanspeed                           30 s per frame
dx                                  38 mm
2031 frames measured in 11 data sets
phi-scans with delta_phi         = 0.5
omega-scans with delta_omega     = 0.5

;
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'TXS rotating anode'
_diffrn_radiation_monochromator  'Helios optic'


_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker Photon CMOS '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_detector                 ' CMOS plate '
_diffrn_detector_area_resol_mean 16

# number of measured reflections (redundant set)
_diffrn_reflns_number            73359
_diffrn_reflns_av_R_equivalents  0.0852
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.26
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             7782
# number of observed reflections (> n sig(I))
_reflns_number_gt                6144
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'APEX III Control Software (Bruker, 2015)'
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  
'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2014)'

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.418 0.665 0.236 107 5 ' '
2 0.581 0.335 0.764 108 5 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
The unit cell contains 2 disordered molecules of water which were
treated as a diffuse contribution to the overall scattering without specific
atom positions by SQUEEZE/PLATON.
;


#===============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
;Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs etc. and is not
 relevant to the choice of reflections for refinement.
 R-factors based on F² are statistically about twice
 as large as those based on F, and R-factors based on
 ALL data will be even larger.,SQUEEZE
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'W=1/[Σ²(FO²)+(0.0414P)²+1.6496P] WHERE P=(FO²+2FC²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom


# Permitted for _refine_ls_hydrogen_treatment :
# refall            - refined all H-atom parameters
# refxyz            - refined H-atom coordinates only
# refU              - refined H-atom U only
# noref             - no refinement of H-atom parameters
# constr            - H-atom parameters constrained
# hetero            - H-atom parameters constrained for H on C,
#                     all H-atom parameters refined for H on
#                     heteroatoms
# heteroxyz         - H-atom parameters constrained for H on C,
#                     refined H-atom coordinates only for H
#                     on heteroatoms
# heteroU           - H-atom parameters constrained for H on C,
#                     refined H-atom U's only for H on
#                     heteroatoms
# heteronoref       - H-atom parameters constrained for H on C,
#                     no refinement of H-atom parameters for
#                     H on heteroatoms
# hetero-mixed      - H-atom parameters constrained for H on C
#                     and some heteroatoms, all H-atom
#                     parameters refined for H on remaining
#                     heteroatoms.
# heteroxyz-mixed   - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     coordinates only for H on remaining
#                     heteroatoms.
# heteroU-mixed     - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     U's only for H on remaining heteroatoms
# heteronoref-mixed - H-atom parameters constrained for H on C
#                     and some heteroatoms, no refinement of
#                     H-atom parameters for H on remaining
#                     heteroatoms
# mixed   - some constrained, some independent
# undef   - H-atom parameters not defined
_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         7782
_refine_ls_number_parameters     561
_refine_ls_number_restraints     139
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0398
_refine_ls_wR_factor_ref         0.0976
_refine_ls_wR_factor_gt          0.0903
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.819
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.053

#===============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

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
Ni1 Ni 0.5000 0.5000 0.5000 0.01106(10) Uani 1 2 d S . P . .
P1 P 0.76370(7) 0.09820(5) 0.40233(3) 0.02567(15) Uani 1 1 d . . . . .
N1 N 0.73050(18) 0.55905(15) 0.40647(9) 0.0148(4) Uani 1 1 d . . . . .
C1 C 0.6394(2) 0.58896(18) 0.44924(10) 0.0135(4) Uani 1 1 d . . . . .
F1 F 0.87672(16) 0.22282(13) 0.43580(9) 0.0417(4) Uani 1 1 d . . . . .
F2 F 0.88916(16) 0.04016(13) 0.39029(9) 0.0445(4) Uani 1 1 d . . . . .
N2 N 0.66520(18) 0.70791(15) 0.44977(9) 0.0168(4) Uani 1 1 d . . . . .
C2 C 0.8134(2) 0.6583(2) 0.38140(12) 0.0240(5) Uani 1 1 d . . . . .
H2 H 0.8861 0.6600 0.3510 0.029 Uiso 1 1 calc R U . . .
F3 F 0.64999(15) -0.02698(12) 0.36897(8) 0.0373(4) Uani 1 1 d . . . . .
N3 N 0.42655(18) 0.69809(15) 0.45731(9) 0.0164(4) Uani 1 1 d . . . . .
C3 C 0.7712(2) 0.7518(2) 0.40828(13) 0.0251(5) Uani 1 1 d . . . . .
H3 H 0.8072 0.8319 0.4003 0.030 Uiso 1 1 calc R U . . .
F4 F 0.75379(18) 0.05899(14) 0.47874(8) 0.0442(4) Uani 1 1 d . . . . .
N4 N 0.24909(18) 0.54184(16) 0.42885(9) 0.0169(4) Uani 1 1 d . . . . .
C4 C 0.5711(2) 0.77001(18) 0.48260(12) 0.0191(5) Uani 1 1 d . . . . .
H4A H 0.5861 0.7788 0.5347 0.023 Uiso 1 1 calc R U . . .
H4B H 0.5904 0.8505 0.4692 0.023 Uiso 1 1 calc R U . . .
F5 F 0.77552(18) 0.13615(14) 0.32603(8) 0.0451(4) Uani 1 1 d . . . . .
N5 N 0.90629(18) 0.43896(16) 0.29669(9) 0.0190(4) Uani 1 1 d . . . . .
C5 C 0.3808(2) 0.58055(18) 0.46253(10) 0.0150(4) Uani 1 1 d . . . . .
F6 F 0.63952(15) 0.15641(13) 0.41455(9) 0.0406(4) Uani 1 1 d . . . . .
N6 N 0.90269(19) 0.40466(17) 0.22826(9) 0.0215(4) Uani 1 1 d . . . . .
C6 C 0.3255(3) 0.7312(2) 0.41977(12) 0.0252(5) Uani 1 1 d . . . . .
H6 H 0.3334 0.8086 0.4090 0.030 Uiso 1 1 calc R U . . .
N7 N 0.76442(18) 0.35315(16) 0.20344(9) 0.0183(4) Uani 1 1 d . . . . .
C7 C 0.2142(3) 0.6331(2) 0.40146(12) 0.0262(5) Uani 1 1 d . . . . .
H7 H 0.1279 0.6271 0.3748 0.031 Uiso 1 1 calc R U . . .
C8 C 0.7396(2) 0.43641(18) 0.38932(11) 0.0158(4) Uani 1 1 d . . . . .
H8A H 0.6486 0.3788 0.3965 0.019 Uiso 1 1 calc R U . . .
H8B H 0.8150 0.4265 0.4218 0.019 Uiso 1 1 calc R U . . .
N8 N 0.34060(19) 0.35225(18) 0.35010(10) 0.0266(5) Uani 1 1 d . . . . .
C9 C 0.7711(2) 0.40962(18) 0.31503(11) 0.0152(4) Uani 1 1 d . . . . .
N9 N 0.34564(19) 0.27422(17) 0.29561(11) 0.0267(5) Uani 1 1 d . . . . .
C10 C 0.6801(2) 0.35565(19) 0.25596(11) 0.0175(5) Uani 1 1 d . . . . .
H10 H 0.5795 0.3263 0.2526 0.021 Uiso 1 1 calc R U . . .
N10 N 0.21084(18) 0.21520(15) 0.26906(9) 0.0171(4) Uani 1 1 d . . . . .
C11 C 0.7245(2) 0.3127(2) 0.12894(11) 0.0217(5) Uani 1 1 d . . . . .
C12 C 0.6872(2) 0.1905(2) 0.10345(12) 0.0251(5) Uani 1 1 d . . . . .
C13 C 0.6486(3) 0.1553(2) 0.03111(13) 0.0339(6) Uani 1 1 d . . . . .
H13 H 0.6214 0.0729 0.0117 0.041 Uiso 1 1 calc R U . . .
C14 C 0.6492(3) 0.2379(3) -0.01271(13) 0.0394(7) Uani 1 1 d . . . . .
H14 H 0.6228 0.2118 -0.0619 0.047 Uiso 1 1 calc R U . . .
C15 C 0.6877(3) 0.3580(3) 0.01401(13) 0.0391(7) Uani 1 1 d . . . . .
H15 H 0.6880 0.4138 -0.0171 0.047 Uiso 1 1 calc R U . . .
C16 C 0.7264(3) 0.3987(2) 0.08615(12) 0.0310(6) Uani 1 1 d . . . . .
C17 C 0.6858(3) 0.1001(2) 0.15231(13) 0.0287(6) Uani 1 1 d . . . . .
H17 H 0.7462 0.1435 0.1969 0.034 Uiso 1 1 calc R U . . .
C18 C 0.7466(3) 0.0010(3) 0.12147(17) 0.0460(7) Uani 1 1 d . . . . .
H18A H 0.6836 -0.0484 0.0804 0.069 Uiso 1 1 calc R U . . .
H18B H 0.7540 -0.0488 0.1573 0.069 Uiso 1 1 calc R U . . .
H18C H 0.8409 0.0370 0.1070 0.069 Uiso 1 1 calc R U . . .
C19 C 0.5364(3) 0.0454(2) 0.17117(15) 0.0376(6) Uani 1 1 d . . . . .
H19A H 0.4747 0.0024 0.1282 0.056 Uiso 1 1 calc R U . . .
H19B H 0.5002 0.1089 0.1931 0.056 Uiso 1 1 calc R U . . .
H19C H 0.5379 -0.0102 0.2043 0.056 Uiso 1 1 calc R U . . .
C20 C 0.765(5) 0.542(5) 0.125(4) 0.051(5) Uani 0.122(12) 1 d D U P A 3
H20 H 0.7994 0.5495 0.1758 0.061 Uiso 0.122(12) 1 calc R U P A 3
C21 C 0.886(4) 0.613(4) 0.087(2) 0.070(7) Uani 0.122(12) 1 d D U P A 3
H21A H 0.9143 0.6977 0.1087 0.105 Uiso 0.122(12) 1 calc R U P A 3
H21B H 0.8533 0.6053 0.0372 0.105 Uiso 0.122(12) 1 calc R U P A 3
H21C H 0.9666 0.5822 0.0918 0.105 Uiso 0.122(12) 1 calc R U P A 3
C22 C 0.634(4) 0.584(3) 0.120(2) 0.066(6) Uani 0.122(12) 1 d D U P A 3
H22A H 0.6628 0.6713 0.1290 0.098 Uiso 0.122(12) 1 calc R U P A 3
H22B H 0.5728 0.5529 0.1561 0.098 Uiso 0.122(12) 1 calc R U P A 3
H22C H 0.5826 0.5541 0.0733 0.098 Uiso 0.122(12) 1 calc R U P A 3
C20A C 0.7730(6) 0.5296(6) 0.1143(4) 0.0387(13) Uani 0.878(12) 1 d D U P A 4
H20B H 0.7684 0.5379 0.1665 0.046 Uiso 0.878(12) 1 calc R U P A 4
C21A C 0.9277(5) 0.5850(4) 0.1024(3) 0.0597(14) Uani 0.878(12) 1 d D U P A 4
H21D H 0.9573 0.6707 0.1208 0.090 Uiso 0.878(12) 1 calc R U P A 4
H21E H 0.9380 0.5731 0.0517 0.090 Uiso 0.878(12) 1 calc R U P A 4
H21F H 0.9873 0.5468 0.1270 0.090 Uiso 0.878(12) 1 calc R U P A 4
C22A C 0.6771(5) 0.5956(3) 0.0855(3) 0.0519(14) Uani 0.878(12) 1 d D U P A 4
H22D H 0.7066 0.6784 0.1098 0.078 Uiso 0.878(12) 1 calc R U P A 4
H22E H 0.5788 0.5563 0.0933 0.078 Uiso 0.878(12) 1 calc R U P A 4
H22F H 0.6843 0.5947 0.0347 0.078 Uiso 0.878(12) 1 calc R U P A 4
C23 C 0.1574(2) 0.41783(19) 0.41620(11) 0.0202(5) Uani 1 1 d . . . . .
H23A H 0.0585 0.4161 0.4036 0.024 Uiso 1 1 calc R U . . .
H23B H 0.1599 0.3833 0.4602 0.024 Uiso 1 1 calc R U . . .
C24 C 0.2025(2) 0.34294(19) 0.35799(11) 0.0171(4) Uani 1 1 d . . . . .
C25 C 0.1192(2) 0.25631(19) 0.30689(11) 0.0184(5) Uani 1 1 d . . . . .
H25 H 0.0185 0.2302 0.2993 0.022 Uiso 1 1 calc R U . . .
C26 C 0.1812(2) 0.1188(2) 0.21058(12) 0.0221(5) Uani 1 1 d . . . . .
C27 C 0.1740(3) 0.1452(2) 0.14273(13) 0.0300(6) Uani 1 1 d . . . . .
C28 C 0.1499(3) 0.0481(3) 0.08752(14) 0.0402(7) Uani 1 1 d . . . . .
H28 H 0.1444 0.0608 0.0398 0.048 Uiso 1 1 calc R U . . .
C29 C 0.1345(3) -0.0647(3) 0.10235(15) 0.0408(7) Uani 1 1 d . . . . .
H29 H 0.1186 -0.1290 0.0644 0.049 Uiso 1 1 calc R U . . .
C30 C 0.1414(3) -0.0872(2) 0.17028(15) 0.0378(7) Uani 1 1 d . . . . .
H30 H 0.1305 -0.1663 0.1786 0.045 Uiso 1 1 calc R U . . .
C31 C 0.1639(2) 0.0039(2) 0.22700(13) 0.0276(5) Uani 1 1 d D . . . .
C32 C 0.1890(7) 0.2720(5) 0.1304(3) 0.0384(11) Uani 0.803(11) 1 d D U P B 1
H32 H 0.1729 0.3159 0.1758 0.046 Uiso 0.803(11) 1 calc R U P B 1
C33 C 0.3403(4) 0.3329(5) 0.1169(3) 0.0553(16) Uani 0.803(11) 1 d D U P B 1
H33A H 0.3493 0.4145 0.1089 0.083 Uiso 0.803(11) 1 calc R U P B 1
H33B H 0.3643 0.2883 0.0752 0.083 Uiso 0.803(11) 1 calc R U P B 1
H33C H 0.4050 0.3354 0.1580 0.083 Uiso 0.803(11) 1 calc R U P B 1
C34 C 0.0841(8) 0.2847(8) 0.0747(5) 0.053(2) Uani 0.803(11) 1 d D U P B 1
H34A H 0.0985 0.3695 0.0730 0.080 Uiso 0.803(11) 1 calc R U P B 1
H34B H -0.0125 0.2478 0.0861 0.080 Uiso 0.803(11) 1 calc R U P B 1
H34C H 0.0978 0.2449 0.0287 0.080 Uiso 0.803(11) 1 calc R U P B 1
C32A C 0.210(3) 0.265(2) 0.1218(16) 0.042(2) Uani 0.197(11) 1 d D U P B 2
H32B H 0.2210 0.3301 0.1629 0.050 Uiso 0.197(11) 1 calc R U P B 2
C33A C 0.3362(18) 0.2926(19) 0.0759(13) 0.048(3) Uani 0.197(11) 1 d D U P B 2
H33D H 0.3704 0.3786 0.0749 0.072 Uiso 0.197(11) 1 calc R U P B 2
H33E H 0.3047 0.2496 0.0277 0.072 Uiso 0.197(11) 1 calc R U P B 2
H33F H 0.4131 0.2667 0.0961 0.072 Uiso 0.197(11) 1 calc R U P B 2
C34A C 0.088(3) 0.260(3) 0.0636(17) 0.033(3) Uani 0.197(11) 1 d D U P B 2
H34D H 0.0811 0.3407 0.0627 0.049 Uiso 0.197(11) 1 calc R U P B 2
H34E H -0.0026 0.2085 0.0747 0.049 Uiso 0.197(11) 1 calc R U P B 2
H34F H 0.1093 0.2277 0.0173 0.049 Uiso 0.197(11) 1 calc R U P B 2
C35 C 0.1740(3) -0.0176(2) 0.30296(14) 0.0309(6) Uani 1 1 d . . . . .
H35 H 0.1437 0.0454 0.3323 0.037 Uiso 1 1 calc R U . . .
C36 C 0.0769(3) -0.1379(2) 0.31403(17) 0.0448(7) Uani 1 1 d . . . . .
H36A H -0.0199 -0.1478 0.2943 0.067 Uiso 1 1 calc R U . . .
H36B H 0.0780 -0.1417 0.3647 0.067 Uiso 1 1 calc R U . . .
H36C H 0.1102 -0.2018 0.2903 0.067 Uiso 1 1 calc R U . . .
C37 C 0.3273(3) -0.0029(2) 0.33018(15) 0.0374(6) Uani 1 1 d . . . . .
H37A H 0.3589 -0.0660 0.3043 0.056 Uiso 1 1 calc R U . . .
H37B H 0.3327 -0.0084 0.3806 0.056 Uiso 1 1 calc R U . . .
H37C H 0.3884 0.0752 0.3231 0.056 Uiso 1 1 calc R U . . .


_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
Ni1 C1 1.885(2) . ?
Ni1 C1 1.885(2) 2_666 ?
Ni1 C5 1.891(2) 2_666 ?
Ni1 C5 1.891(2) . ?
P1 F6 1.5908(15) . ?
P1 F5 1.5919(16) . ?
P1 F1 1.5952(16) . ?
P1 F4 1.5988(16) . ?
P1 F2 1.6006(15) . ?
P1 F3 1.6020(16) . ?
N1 C1 1.345(3) . ?
N1 C2 1.389(3) . ?
N1 C8 1.477(3) . ?
C1 N2 1.357(3) . ?
N2 C3 1.378(3) . ?
N2 C4 1.467(3) . ?
C2 C3 1.345(3) . ?
C2 H2 0.9500 . ?
N3 C5 1.354(3) . ?
N3 C6 1.379(3) . ?
N3 C4 1.452(3) . ?
C3 H3 0.9500 . ?
N4 C5 1.344(3) . ?
N4 C7 1.387(3) . ?
N4 C23 1.465(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
N5 N6 1.317(2) . ?
N5 C9 1.361(3) . ?
N6 N7 1.355(2) . ?
C6 C7 1.337(3) . ?
C6 H6 0.9500 . ?
N7 C10 1.349(3) . ?
N7 C11 1.440(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.490(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
N8 N9 1.313(3) . ?
N8 C24 1.359(3) . ?
C9 C10 1.363(3) . ?
N9 N10 1.347(2) . ?
C10 H10 0.9500 . ?
N10 C25 1.352(3) . ?
N10 C26 1.440(3) . ?
C11 C16 1.392(3) . ?
C11 C12 1.397(3) . ?
C12 C13 1.393(3) . ?
C12 C17 1.516(3) . ?
C13 C14 1.374(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.378(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.396(3) . ?
C15 H15 0.9500 . ?
C16 C20A 1.497(7) . ?
C16 C20 1.69(7) . ?
C17 C19 1.519(3) . ?
C17 C18 1.536(3) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C22 1.516(19) . ?
C20 C21 1.528(19) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C20A C22A 1.522(6) . ?
C20A C21A 1.525(6) . ?
C20A H20B 1.0000 . ?
C21A H21D 0.9800 . ?
C21A H21E 0.9800 . ?
C21A H21F 0.9800 . ?
C22A H22D 0.9800 . ?
C22A H22E 0.9800 . ?
C22A H22F 0.9800 . ?
C23 C24 1.502(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.356(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.385(3) . ?
C26 C31 1.404(3) . ?
C27 C28 1.410(4) . ?
C27 C32A 1.482(14) . ?
C27 C32 1.520(5) . ?
C28 C29 1.373(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.369(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.384(3) . ?
C30 H30 0.9500 . ?
C31 C35 1.518(4) . ?
C32 C34 1.502(6) . ?
C32 C33 1.516(6) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C32A C33A 1.555(17) . ?
C32A C34A 1.582(17) . ?
C32A H32B 1.0000 . ?
C33A H33D 0.9800 . ?
C33A H33E 0.9800 . ?
C33A H33F 0.9800 . ?
C34A H34D 0.9800 . ?
C34A H34E 0.9800 . ?
C34A H34F 0.9800 . ?
C35 C36 1.520(3) . ?
C35 C37 1.530(4) . ?
C35 H35 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 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
C1 Ni1 C1 180.0 . 2_666 ?
C1 Ni1 C5 94.49(9) . 2_666 ?
C1 Ni1 C5 85.51(9) 2_666 2_666 ?
C1 Ni1 C5 85.51(9) . . ?
C1 Ni1 C5 94.49(9) 2_666 . ?
C5 Ni1 C5 180.0 2_666 . ?
F6 P1 F5 90.44(9) . . ?
F6 P1 F1 89.52(8) . . ?
F5 P1 F1 89.97(9) . . ?
F6 P1 F4 90.51(9) . . ?
F5 P1 F4 179.05(9) . . ?
F1 P1 F4 90.09(9) . . ?
F6 P1 F2 179.73(11) . . ?
F5 P1 F2 89.63(9) . . ?
F1 P1 F2 90.22(9) . . ?
F4 P1 F2 89.42(9) . . ?
F6 P1 F3 90.40(8) . . ?
F5 P1 F3 90.19(9) . . ?
F1 P1 F3 179.81(10) . . ?
F4 P1 F3 89.74(8) . . ?
F2 P1 F3 89.87(8) . . ?
C1 N1 C2 110.89(17) . . ?
C1 N1 C8 123.73(17) . . ?
C2 N1 C8 125.37(17) . . ?
N1 C1 N2 104.40(17) . . ?
N1 C1 Ni1 132.86(15) . . ?
N2 C1 Ni1 122.74(14) . . ?
C1 N2 C3 111.55(17) . . ?
C1 N2 C4 120.35(17) . . ?
C3 N2 C4 127.40(18) . . ?
C3 C2 N1 106.98(19) . . ?
C3 C2 H2 126.5 . . ?
N1 C2 H2 126.5 . . ?
C5 N3 C6 111.25(19) . . ?
C5 N3 C4 120.87(17) . . ?
C6 N3 C4 127.53(18) . . ?
C2 C3 N2 106.17(19) . . ?
C2 C3 H3 126.9 . . ?
N2 C3 H3 126.9 . . ?
C5 N4 C7 111.14(19) . . ?
C5 N4 C23 125.38(17) . . ?
C7 N4 C23 123.25(18) . . ?
N3 C4 N2 107.04(16) . . ?
N3 C4 H4A 110.3 . . ?
N2 C4 H4A 110.3 . . ?
N3 C4 H4B 110.3 . . ?
N2 C4 H4B 110.3 . . ?
H4A C4 H4B 108.6 . . ?
N6 N5 C9 108.82(17) . . ?
N4 C5 N3 104.29(18) . . ?
N4 C5 Ni1 132.49(16) . . ?
N3 C5 Ni1 122.74(15) . . ?
N5 N6 N7 106.80(16) . . ?
C7 C6 N3 106.59(19) . . ?
C7 C6 H6 126.7 . . ?
N3 C6 H6 126.7 . . ?
C10 N7 N6 110.83(17) . . ?
C10 N7 C11 128.76(18) . . ?
N6 N7 C11 120.23(17) . . ?
C6 C7 N4 106.7(2) . . ?
C6 C7 H7 126.6 . . ?
N4 C7 H7 126.6 . . ?
N1 C8 C9 111.80(16) . . ?
N1 C8 H8A 109.3 . . ?
C9 C8 H8A 109.3 . . ?
N1 C8 H8B 109.3 . . ?
C9 C8 H8B 109.3 . . ?
H8A C8 H8B 107.9 . . ?
N9 N8 C24 108.68(18) . . ?
N5 C9 C10 108.77(18) . . ?
N5 C9 C8 121.85(19) . . ?
C10 C9 C8 129.38(19) . . ?
N8 N9 N10 107.18(17) . . ?
N7 C10 C9 104.77(18) . . ?
N7 C10 H10 127.6 . . ?
C9 C10 H10 127.6 . . ?
N9 N10 C25 110.50(17) . . ?
N9 N10 C26 120.33(17) . . ?
C25 N10 C26 129.09(18) . . ?
C16 C11 C12 123.6(2) . . ?
C16 C11 N7 117.6(2) . . ?
C12 C11 N7 118.8(2) . . ?
C13 C12 C11 116.8(2) . . ?
C13 C12 C17 121.5(2) . . ?
C11 C12 C17 121.7(2) . . ?
C14 C13 C12 121.1(2) . . ?
C14 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C13 C14 C15 120.7(2) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C14 C15 C16 120.9(3) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C11 C16 C15 116.9(2) . . ?
C11 C16 C20A 122.6(3) . . ?
C15 C16 C20A 120.5(3) . . ?
C11 C16 C20 118.3(18) . . ?
C15 C16 C20 124.7(19) . . ?
C12 C17 C19 110.5(2) . . ?
C12 C17 C18 113.0(2) . . ?
C19 C17 C18 109.9(2) . . ?
C12 C17 H17 107.7 . . ?
C19 C17 H17 107.7 . . ?
C18 C17 H17 107.7 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C22 C20 C21 113(3) . . ?
C22 C20 C16 110(4) . . ?
C21 C20 C16 106(4) . . ?
C22 C20 H20 109.0 . . ?
C21 C20 H20 109.0 . . ?
C16 C20 H20 109.0 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C16 C20A C22A 113.4(5) . . ?
C16 C20A C21A 110.0(4) . . ?
C22A C20A C21A 112.1(4) . . ?
C16 C20A H20B 107.0 . . ?
C22A C20A H20B 107.0 . . ?
C21A C20A H20B 107.0 . . ?
C20A C21A H21D 109.5 . . ?
C20A C21A H21E 109.5 . . ?
H21D C21A H21E 109.5 . . ?
C20A C21A H21F 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
C20A C22A H22D 109.5 . . ?
C20A C22A H22E 109.5 . . ?
H22D C22A H22E 109.5 . . ?
C20A C22A H22F 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
N4 C23 C24 111.98(17) . . ?
N4 C23 H23A 109.2 . . ?
C24 C23 H23A 109.2 . . ?
N4 C23 H23B 109.2 . . ?
C24 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
C25 C24 N8 108.81(19) . . ?
C25 C24 C23 128.16(19) . . ?
N8 C24 C23 123.02(19) . . ?
N10 C25 C24 104.84(19) . . ?
N10 C25 H25 127.6 . . ?
C24 C25 H25 127.6 . . ?
C27 C26 C31 124.7(2) . . ?
C27 C26 N10 118.4(2) . . ?
C31 C26 N10 116.9(2) . . ?
C26 C27 C28 115.9(2) . . ?
C26 C27 C32A 127.1(14) . . ?
C28 C27 C32A 116.2(14) . . ?
C26 C27 C32 120.8(3) . . ?
C28 C27 C32 123.3(3) . . ?
C29 C28 C27 120.3(3) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C30 C29 C28 121.8(2) . . ?
C30 C29 H29 119.1 . . ?
C28 C29 H29 119.1 . . ?
C29 C30 C31 120.9(3) . . ?
C29 C30 H30 119.6 . . ?
C31 C30 H30 119.6 . . ?
C30 C31 C26 116.3(2) . . ?
C30 C31 C35 122.3(2) . . ?
C26 C31 C35 121.4(2) . . ?
C34 C32 C33 111.5(4) . . ?
C34 C32 C27 115.8(6) . . ?
C33 C32 C27 109.8(4) . . ?
C34 C32 H32 106.4 . . ?
C33 C32 H32 106.4 . . ?
C27 C32 H32 106.4 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C27 C32A C33A 114.2(17) . . ?
C27 C32A C34A 106(2) . . ?
C33A C32A C34A 98.2(16) . . ?
C27 C32A H32B 112.5 . . ?
C33A C32A H32B 112.5 . . ?
C34A C32A H32B 112.5 . . ?
C32A C33A H33D 109.5 . . ?
C32A C33A H33E 109.5 . . ?
H33D C33A H33E 109.5 . . ?
C32A C33A H33F 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?
C32A C34A H34D 109.5 . . ?
C32A C34A H34E 109.5 . . ?
H34D C34A H34E 109.5 . . ?
C32A C34A H34F 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
C31 C35 C36 113.4(2) . . ?
C31 C35 C37 111.01(19) . . ?
C36 C35 C37 110.3(2) . . ?
C31 C35 H35 107.2 . . ?
C36 C35 H35 107.2 . . ?
C37 C35 H35 107.2 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 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
C2 N1 C1 N2 0.8(2) . . . . ?
C8 N1 C1 N2 -179.33(18) . . . . ?
C2 N1 C1 Ni1 -179.96(17) . . . . ?
C8 N1 C1 Ni1 -0.1(3) . . . . ?
C5 Ni1 C1 N1 46.9(2) 2_666 . . . ?
C5 Ni1 C1 N1 -133.1(2) . . . . ?
C5 Ni1 C1 N2 -133.97(17) 2_666 . . . ?
C5 Ni1 C1 N2 46.03(17) . . . . ?
N1 C1 N2 C3 -0.3(2) . . . . ?
Ni1 C1 N2 C3 -179.63(16) . . . . ?
N1 C1 N2 C4 170.82(18) . . . . ?
Ni1 C1 N2 C4 -8.5(3) . . . . ?
C1 N1 C2 C3 -1.0(3) . . . . ?
C8 N1 C2 C3 179.1(2) . . . . ?
N1 C2 C3 N2 0.8(3) . . . . ?
C1 N2 C3 C2 -0.3(3) . . . . ?
C4 N2 C3 C2 -170.7(2) . . . . ?
C5 N3 C4 N2 52.6(2) . . . . ?
C6 N3 C4 N2 -120.0(2) . . . . ?
C1 N2 C4 N3 -46.9(2) . . . . ?
C3 N2 C4 N3 122.6(2) . . . . ?
C7 N4 C5 N3 1.4(2) . . . . ?
C23 N4 C5 N3 176.04(18) . . . . ?
C7 N4 C5 Ni1 -170.51(16) . . . . ?
C23 N4 C5 Ni1 4.1(3) . . . . ?
C6 N3 C5 N4 -1.1(2) . . . . ?
C4 N3 C5 N4 -174.76(17) . . . . ?
C6 N3 C5 Ni1 171.86(15) . . . . ?
C4 N3 C5 Ni1 -1.8(3) . . . . ?
C1 Ni1 C5 N4 129.8(2) . . . . ?
C1 Ni1 C5 N4 -50.2(2) 2_666 . . . ?
C1 Ni1 C5 N3 -40.90(16) . . . . ?
C1 Ni1 C5 N3 139.10(16) 2_666 . . . ?
C9 N5 N6 N7 -0.2(2) . . . . ?
C5 N3 C6 C7 0.3(2) . . . . ?
C4 N3 C6 C7 173.5(2) . . . . ?
N5 N6 N7 C10 0.5(2) . . . . ?
N5 N6 N7 C11 176.17(18) . . . . ?
N3 C6 C7 N4 0.5(2) . . . . ?
C5 N4 C7 C6 -1.3(3) . . . . ?
C23 N4 C7 C6 -176.02(19) . . . . ?
C1 N1 C8 C9 144.1(2) . . . . ?
C2 N1 C8 C9 -36.0(3) . . . . ?
N6 N5 C9 C10 -0.3(2) . . . . ?
N6 N5 C9 C8 179.79(18) . . . . ?
N1 C8 C9 N5 85.2(2) . . . . ?
N1 C8 C9 C10 -94.7(3) . . . . ?
C24 N8 N9 N10 -0.2(2) . . . . ?
N6 N7 C10 C9 -0.7(2) . . . . ?
C11 N7 C10 C9 -175.8(2) . . . . ?
N5 C9 C10 N7 0.6(2) . . . . ?
C8 C9 C10 N7 -179.49(19) . . . . ?
N8 N9 N10 C25 0.2(2) . . . . ?
N8 N9 N10 C26 -176.80(19) . . . . ?
C10 N7 C11 C16 98.8(3) . . . . ?
N6 N7 C11 C16 -76.0(3) . . . . ?
C10 N7 C11 C12 -81.6(3) . . . . ?
N6 N7 C11 C12 103.7(2) . . . . ?
C16 C11 C12 C13 -0.7(3) . . . . ?
N7 C11 C12 C13 179.7(2) . . . . ?
C16 C11 C12 C17 -179.5(2) . . . . ?
N7 C11 C12 C17 0.8(3) . . . . ?
C11 C12 C13 C14 0.7(4) . . . . ?
C17 C12 C13 C14 179.5(2) . . . . ?
C12 C13 C14 C15 -0.2(4) . . . . ?
C13 C14 C15 C16 -0.3(4) . . . . ?
C12 C11 C16 C15 0.2(4) . . . . ?
N7 C11 C16 C15 179.9(2) . . . . ?
C12 C11 C16 C20A -177.2(3) . . . . ?
N7 C11 C16 C20A 2.4(4) . . . . ?
C12 C11 C16 C20 176.7(15) . . . . ?
N7 C11 C16 C20 -3.7(15) . . . . ?
C14 C15 C16 C11 0.3(4) . . . . ?
C14 C15 C16 C20A 177.8(3) . . . . ?
C14 C15 C16 C20 -175.9(15) . . . . ?
C13 C12 C17 C19 -81.3(3) . . . . ?
C11 C12 C17 C19 97.4(3) . . . . ?
C13 C12 C17 C18 42.3(3) . . . . ?
C11 C12 C17 C18 -138.9(2) . . . . ?
C11 C16 C20 C22 -110(3) . . . . ?
C15 C16 C20 C22 66(3) . . . . ?
C11 C16 C20 C21 127(3) . . . . ?
C15 C16 C20 C21 -57(4) . . . . ?
C11 C16 C20A C22A -136.3(4) . . . . ?
C15 C16 C20A C22A 46.4(5) . . . . ?
C11 C16 C20A C21A 97.2(5) . . . . ?
C15 C16 C20A C21A -80.1(5) . . . . ?
C5 N4 C23 C24 -75.5(2) . . . . ?
C7 N4 C23 C24 98.5(2) . . . . ?
N9 N8 C24 C25 0.1(3) . . . . ?
N9 N8 C24 C23 178.9(2) . . . . ?
N4 C23 C24 C25 -140.7(2) . . . . ?
N4 C23 C24 N8 40.7(3) . . . . ?
N9 N10 C25 C24 -0.1(2) . . . . ?
C26 N10 C25 C24 176.5(2) . . . . ?
N8 C24 C25 N10 0.0(2) . . . . ?
C23 C24 C25 N10 -178.7(2) . . . . ?
N9 N10 C26 C27 -89.9(3) . . . . ?
C25 N10 C26 C27 93.7(3) . . . . ?
N9 N10 C26 C31 89.1(2) . . . . ?
C25 N10 C26 C31 -87.2(3) . . . . ?
C31 C26 C27 C28 -1.2(3) . . . . ?
N10 C26 C27 C28 177.7(2) . . . . ?
C31 C26 C27 C32A -171.2(11) . . . . ?
N10 C26 C27 C32A 7.8(12) . . . . ?
C31 C26 C27 C32 177.8(3) . . . . ?
N10 C26 C27 C32 -3.2(4) . . . . ?
C26 C27 C28 C29 0.3(4) . . . . ?
C32A C27 C28 C29 171.4(11) . . . . ?
C32 C27 C28 C29 -178.7(3) . . . . ?
C27 C28 C29 C30 0.1(4) . . . . ?
C28 C29 C30 C31 0.2(4) . . . . ?
C29 C30 C31 C26 -1.0(4) . . . . ?
C29 C30 C31 C35 -179.2(2) . . . . ?
C27 C26 C31 C30 1.6(3) . . . . ?
N10 C26 C31 C30 -177.4(2) . . . . ?
C27 C26 C31 C35 179.8(2) . . . . ?
N10 C26 C31 C35 0.8(3) . . . . ?
C26 C27 C32 C34 -135.3(4) . . . . ?
C28 C27 C32 C34 43.7(6) . . . . ?
C26 C27 C32 C33 97.4(4) . . . . ?
C28 C27 C32 C33 -83.6(6) . . . . ?
C26 C27 C32A C33A 117(2) . . . . ?
C28 C27 C32A C33A -53(2) . . . . ?
C26 C27 C32A C34A -136.3(15) . . . . ?
C28 C27 C32A C34A 53.8(18) . . . . ?
C30 C31 C35 C36 -35.0(3) . . . . ?
C26 C31 C35 C36 146.9(2) . . . . ?
C30 C31 C35 C37 89.9(3) . . . . ?
C26 C31 C35 C37 -88.2(3) . . . . ?




#===END
####################################################################### 
# 
# 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_compound_3
_database_code_depnum_ccdc_archive 'CCDC 1923376'
loop_
_audit_author_name
_audit_author_address
'Florian Dyckhoff'
;Technical University Munich
Germany
;
_audit_update_record             
;
2019-08-22 deposited with the CCDC.	2019-09-18 downloaded from the CCDC.
;

#===============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H46 F12 N10 P2 Pd'
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C38.20 H48.99 F12 N10 O0.30 P2 Pd'
_chemical_formula_iupac          ?
_chemical_formula_weight         1049.30
_chemical_compound_source        'see text'

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'
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'
P P 0.1023 0.0942 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#===============================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_cell_length_a                   15.1615(18)
_cell_length_b                   15.3391(19)
_cell_length_c                   23.869(3)
_cell_angle_alpha                104.258(3)
_cell_angle_beta                 92.735(3)
_cell_angle_gamma                116.887(3)
_cell_volume                     4716.5(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100
_cell_measurement_reflns_used    9696
_cell_measurement_theta_min      2.2426
_cell_measurement_theta_max      24.6536
_cell_special_details            
;
;

_exptl_crystal_description       fragment
_exptl_crystal_colour            colourless

_exptl_crystal_size_max          0.128
_exptl_crystal_size_mid          0.042
_exptl_crystal_size_min          0.040
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             2138
_exptl_absorpt_coefficient_mu    0.549
_exptl_crystal_density_meas_temp ?

# Permitted for _exptl_absorpt_correction_type :
# analytical     'analytical from crystal shape'
#                Example: de Meulenaer&Tompa: ABST
# cylinder       'cylindrical'
# gaussian       'Gaussian from crystal shape'
#                Example: PLATON/ABSG
# integration    'integration from crystal shape'
# multi-scan     'symmetry-related measurements'
#                Example: SADABS, MULABS
# none           'no absorption corr. applied'
# numerical      'numerical from crystal shape'
# psi-scan       'psi-scan corrections'
#                Example: PLATON/ABSP
# refdelf        'refined from delta-F'
#                Example: SHELXA,
# sphere         'spherical'
#                Example: PLATON/ABSS
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2, Bruker, 2016'
_exptl_absorpt_correction_T_min  0.6660
_exptl_absorpt_correction_T_max  0.7453

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             F.Dyckhoff
scanspeed                           30 s per frame
dx                                  48 mm
2366 frames measured in 9 data sets
phi-scans with delta_phi         = 0.5
omega-scans with delta_omega     = 0.5
shutterless mode
;
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'TXS rotating anode'
_diffrn_radiation_monochromator  'Helios optic'

_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker Photon CMOS '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_detector                 ' CMOS plate '
_diffrn_detector_area_resol_mean 16


# number of measured reflections (redundant set)
_diffrn_reflns_number            120771
_diffrn_reflns_av_R_equivalents  0.1058
_diffrn_reflns_av_unetI/netI     0.0694
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.99
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             17268
# number of observed reflections (> n sig(I))
_reflns_number_gt                11634
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'APEX III Control Software (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2017)'
_computing_data_reduction        'SAINT (Bruker, 2017)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  
'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2014)'

#===============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
;
 Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs etc. and is not
 relevant to the choice of reflections for refinement.
 R-factors based on F² are statistically about twice
 as large as those based on F, and R-factors based on
 ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'W=1/[Σ²(FO²)+(0.0477P)²+7.3766P] WHERE P=(FO²+2FC²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom


# Permitted for _refine_ls_hydrogen_treatment :
# refall            - refined all H-atom parameters
# refxyz            - refined H-atom coordinates only
# refU              - refined H-atom U only
# noref             - no refinement of H-atom parameters
# constr            - H-atom parameters constrained
# hetero            - H-atom parameters constrained for H on C,
#                     all H-atom parameters refined for H on
#                     heteroatoms
# heteroxyz         - H-atom parameters constrained for H on C,
#                     refined H-atom coordinates only for H
#                     on heteroatoms
# heteroU           - H-atom parameters constrained for H on C,
#                     refined H-atom U's only for H on
#                     heteroatoms
# heteronoref       - H-atom parameters constrained for H on C,
#                     no refinement of H-atom parameters for
#                     H on heteroatoms
# hetero-mixed      - H-atom parameters constrained for H on C
#                     and some heteroatoms, all H-atom
#                     parameters refined for H on remaining
#                     heteroatoms.
# heteroxyz-mixed   - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     coordinates only for H on remaining
#                     heteroatoms.
# heteroU-mixed     - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     U's only for H on remaining heteroatoms
# heteronoref-mixed - H-atom parameters constrained for H on C
#                     and some heteroatoms, no refinement of
#                     H-atom parameters for H on remaining
#                     heteroatoms
# mixed   - some constrained, some independent
# undef   - H-atom parameters not defined
_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         17268
_refine_ls_number_parameters     1388
_refine_ls_number_restraints     619
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0915
_refine_ls_R_factor_gt           0.0467
_refine_ls_wR_factor_ref         0.1149
_refine_ls_wR_factor_gt          0.0982
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         2.423
_refine_diff_density_min         -0.631
_refine_diff_density_rms         0.087

#===============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd Uani -0.00270(2) 0.04103(2) 0.80419(2) 1.000 0.0212(1) d . . .
Pd2 Pd Uani 0.45671(2) 0.65404(2) 0.86394(2) 1.000 0.0215(1) d . . .
P1 P Uani -0.29992(10) -0.50388(10) 0.62575(6) 1.000 0.0386(4) d . . .
P2 P Uani 0.31037(8) 0.32512(8) 0.85339(5) 1.000 0.0291(4) d . . .
N1 N Uani -0.0488(3) -0.1633(2) 0.81459(14) 1.000 0.0247(11) d . . .
N2 N Uani 0.0609(3) -0.0443(2) 0.88770(14) 1.000 0.0250(11) d . . .
P3 P Uani 0.76311(8) 0.92863(9) 0.91281(5) 1.000 0.0310(4) d . . .
N3 N Uani 0.0866(2) 0.1231(2) 0.93131(14) 1.000 0.0234(11) d . . .
N4 N Uani 0.0161(3) 0.2061(3) 0.90888(15) 1.000 0.0260(11) d . . .
N5 N Uani -0.0435(2) -0.0656(2) 0.72266(14) 1.000 0.0242(11) d . . .
N6 N Uani -0.0217(3) -0.0435(2) 0.67309(14) 1.000 0.0265(11) d . . .
N7 N Uani -0.0558(3) -0.1345(3) 0.63220(14) 1.000 0.0280(11) d . . .
N8 N Uani -0.0198(2) 0.1538(2) 0.77875(14) 1.000 0.0236(11) d . . .
N9 N Uani -0.0141(2) 0.1662(2) 0.72566(15) 1.000 0.0258(11) d . . .
N10 N Uani -0.0228(3) 0.2514(3) 0.73018(15) 1.000 0.0309(11) d . . .
C1 C Uani 0.0059(3) -0.0610(3) 0.83671(17) 1.000 0.0239(12) d . . .
C2 C Uani -0.0286(3) -0.2107(3) 0.85248(19) 1.000 0.0300(16) d . . .
C3 C Uani 0.0403(3) -0.1359(3) 0.89829(19) 1.000 0.0293(16) d . . .
C4 C Uani 0.1322(3) 0.0573(3) 0.92557(18) 1.000 0.0288(12) d . . .
C5 C Uani 0.0362(3) 0.1296(3) 0.88573(18) 1.000 0.0241(12) d . . .
C6 C Uani 0.0974(3) 0.1958(3) 0.98251(19) 1.000 0.0304(14) d . . .
C7 C Uani 0.0530(3) 0.2472(3) 0.96841(18) 1.000 0.0332(16) d . . .
C8 C Uani -0.1251(3) -0.2160(3) 0.76123(17) 1.000 0.0263(12) d . . .
C9 C Uani -0.0894(3) -0.1691(3) 0.71293(18) 1.000 0.0248(12) d . . .
C10 C Uani -0.0984(3) -0.2139(3) 0.65457(18) 1.000 0.0290(16) d . . .
C11 C Uani -0.0500(3) -0.1379(3) 0.57135(18) 1.000 0.0293(14) d . . .
C12 C Uani 0.0359(4) -0.1332(3) 0.5511(2) 1.000 0.0365(17) d . . .
C13 C Uani 0.0389(4) -0.1341(4) 0.4931(2) 1.000 0.0393(17) d . . .
C14 C Uani -0.0386(4) -0.1384(4) 0.4581(2) 1.000 0.0414(17) d . . .
C15 C Uani -0.1231(4) -0.1437(4) 0.4801(2) 1.000 0.0381(17) d . . .
C16 C Uani -0.1309(3) -0.1446(3) 0.53790(19) 1.000 0.0322(16) d . . .
C17 C Uani 0.1235(4) -0.1238(4) 0.5905(2) 1.000 0.0495(19) d . . .
C18 C Uani 0.1720(6) -0.1854(6) 0.5612(3) 1.000 0.085(3) d . . .
C19 C Uani 0.2026(4) -0.0102(5) 0.6163(3) 1.000 0.077(3) d . . .
C20 C Uani -0.2238(4) -0.1494(4) 0.5623(2) 1.000 0.0415(17) d . . .
C21 C Uani -0.2296(4) -0.0518(4) 0.5688(3) 1.000 0.055(2) d . . .
C22 C Uani -0.3193(4) -0.2423(5) 0.5261(3) 1.000 0.081(3) d . . .
C23 C Uani -0.0476(3) 0.2332(3) 0.87706(18) 1.000 0.0309(16) d . . .
C24 C Uani -0.0310(3) 0.2295(3) 0.81554(19) 1.000 0.0283(12) d . . .
C25 C Uani -0.0319(3) 0.2930(3) 0.78456(19) 1.000 0.0324(16) d . . .
C26 C Uani -0.0112(4) 0.2958(3) 0.68186(19) 1.000 0.0338(16) d . . .
C27 C Uani 0.0858(4) 0.3518(3) 0.6732(2) 1.000 0.0418(16) d . . .
C28 C Uani 0.0963(4) 0.3993(4) 0.6295(2) 1.000 0.0588(19) d . . .
C29 C Uani 0.0136(4) 0.3910(4) 0.5972(2) 1.000 0.062(2) d . . .
C30 C Uani -0.0816(4) 0.3357(4) 0.6075(2) 1.000 0.0485(19) d . . .
C31 C Uani -0.0967(4) 0.2847(3) 0.6502(2) 1.000 0.0396(16) d . . .
C32A C Uani 0.1766(14) 0.3733(12) 0.7117(18) 0.64(3) 0.045(3) d DUP A 6
C32B C Uani 0.181(2) 0.360(2) 0.710(3) 0.36(3) 0.047(4) d DUP A 7
C33A C Uani 0.2532(10) 0.3605(15) 0.6771(6) 0.64(3) 0.065(4) d DUP A 6
C33B C Uani 0.2313(19) 0.307(2) 0.6738(10) 0.36(3) 0.063(5) d DUP A 7
C34A C Uani 0.2240(12) 0.4815(8) 0.7558(7) 0.64(3) 0.058(4) d DUP A 6
C34B C Uani 0.257(2) 0.4751(17) 0.7362(13) 0.36(3) 0.067(5) d DUP A 7
C35 C Uani -0.2019(4) 0.2235(4) 0.6602(2) 1.000 0.050(2) d . . .
C36 C Uani -0.2797(4) 0.1664(4) 0.6038(3) 1.000 0.061(2) d . . .
C37 C Uani -0.2340(6) 0.2919(6) 0.7031(3) 1.000 0.090(3) d . . .
F1 F Uani -0.3309(3) -0.5586(2) 0.67544(14) 1.000 0.0615(12) d . . .
F2 F Uani -0.2666(3) -0.4458(2) 0.57762(12) 1.000 0.0637(13) d . . .
F3 F Uani -0.3127(3) -0.6064(2) 0.58145(14) 1.000 0.0687(13) d . . .
F4 F Uani -0.2859(2) -0.3992(2) 0.67121(12) 1.000 0.0470(10) d . . .
P4A P Uani 0.9399(8) 0.5196(8) 0.9001(5) 0.346(15) 0.035(2) d DUP B 3
F5 F Uani -0.1843(2) -0.4668(3) 0.64820(15) 1.000 0.0718(14) d . . .
F6 F Uani -0.4135(2) -0.5356(2) 0.60545(16) 1.000 0.0703(13) d . . .
N11 N Uani 0.5981(3) 0.5738(3) 0.82923(15) 1.000 0.0278(12) d . . .
N12 N Uani 0.6069(2) 0.6148(3) 0.92231(15) 1.000 0.0278(11) d . . .
N13 N Uani 0.4898(2) 0.6327(3) 0.98260(15) 1.000 0.0267(11) d . . .
N14 N Uani 0.3424(3) 0.6140(2) 0.96019(14) 1.000 0.0257(11) d . . .
N15 N Uani 0.4879(2) 0.6646(3) 0.78173(15) 1.000 0.0258(11) d . . .
N16 N Uani 0.4689(3) 0.7213(3) 0.75512(15) 1.000 0.0273(12) d . . .
N17 N Uani 0.5056(3) 0.7129(3) 0.70527(14) 1.000 0.0273(11) d . . .
N18 N Uani 0.3530(2) 0.7048(2) 0.86560(14) 1.000 0.0235(11) d . . .
N19 N Uani 0.3598(3) 0.7766(2) 0.84228(15) 1.000 0.0254(11) d . . .
N20 N Uani 0.2859(3) 0.7964(3) 0.85757(15) 1.000 0.0293(12) d . . .
C38 C Uani 0.5582(3) 0.6099(3) 0.87175(18) 1.000 0.0245(12) d . . .
C39 C Uani 0.6728(3) 0.5576(4) 0.8523(2) 1.000 0.0353(17) d . . .
C40 C Uani 0.6789(3) 0.5833(3) 0.9105(2) 1.000 0.0345(16) d . . .
C41 C Uani 0.5945(3) 0.6582(3) 0.98077(18) 1.000 0.0301(12) d . . .
C42 C Uani 0.4291(3) 0.6339(3) 0.94033(18) 1.000 0.0245(12) d . . .
C43 C Uani 0.4425(3) 0.6129(3) 1.02977(19) 1.000 0.0310(14) d . . .
C44 C Uani 0.3499(3) 0.6004(3) 1.01527(18) 1.000 0.0311(14) d . . .
C45 C Uani 0.5598(3) 0.5435(3) 0.76578(19) 1.000 0.0323(17) d . . .
C46 C Uani 0.5369(3) 0.6204(3) 0.74951(18) 1.000 0.0275(12) d . . .
C47 C Uani 0.5490(3) 0.6520(3) 0.70034(18) 1.000 0.0283(14) d . . .
C48 C Uani 0.4989(3) 0.7717(3) 0.66718(19) 1.000 0.0307(16) d . . .
C49 C Uani 0.4337(3) 0.7191(4) 0.6133(2) 1.000 0.0359(16) d . . .
C50 C Uani 0.4273(4) 0.7796(4) 0.5795(2) 1.000 0.0458(19) d . . .
C51 C Uani 0.4799(4) 0.8838(4) 0.5998(2) 1.000 0.049(2) d . . .
C52 C Uani 0.5436(4) 0.9333(4) 0.6541(2) 1.000 0.0448(17) d . . .
C53 C Uani 0.5566(3) 0.8784(4) 0.6891(2) 1.000 0.0321(17) d . . .
C54 C Uani 0.3734(4) 0.6034(4) 0.5905(2) 1.000 0.0468(17) d . . .
C55 C Uani 0.2683(4) 0.5653(5) 0.5564(2) 1.000 0.0583(19) d . . .
C56 C Uani 0.4301(5) 0.5595(4) 0.5516(2) 1.000 0.061(2) d . . .
C57 C Uani 0.6342(3) 0.9312(3) 0.7448(2) 1.000 0.0334(17) d . . .
C58 C Uani 0.6568(5) 1.0418(4) 0.7747(2) 1.000 0.058(2) d . . .
C59 C Uani 0.7323(4) 0.9310(4) 0.7316(2) 1.000 0.0449(17) d . . .
C60 C Uani 0.2508(3) 0.5992(3) 0.92612(19) 1.000 0.0295(14) d . . .
C61 C Uani 0.2755(3) 0.6799(3) 0.89570(18) 1.000 0.0259(12) d . . .
C62 C Uani 0.2318(3) 0.7389(3) 0.89065(19) 1.000 0.0314(17) d . . .
C63 C Uani 0.2723(4) 0.8710(4) 0.8358(2) 1.000 0.0338(17) d . . .
C64 C Uani 0.2041(4) 0.8327(4) 0.7840(2) 1.000 0.0416(17) d . . .
C65 C Uani 0.1903(5) 0.9052(5) 0.7641(2) 1.000 0.056(2) d . . .
C66 C Uani 0.2458(5) 1.0085(5) 0.7943(3) 1.000 0.059(3) d . . .
C67 C Uani 0.3165(5) 1.0423(4) 0.8442(3) 1.000 0.053(2) d . . .
C68 C Uani 0.3321(4) 0.9750(4) 0.8672(2) 1.000 0.0391(17) d . . .
C69 C Uani 0.1565(4) 0.7202(4) 0.7470(2) 1.000 0.0438(17) d . . .
C70 C Uani 0.2243(5) 0.7087(5) 0.7039(2) 1.000 0.061(2) d . . .
C71 C Uani 0.0493(4) 0.6763(5) 0.7148(3) 1.000 0.068(3) d . . .
C72 C Uani 0.4137(4) 1.0109(4) 0.9193(2) 1.000 0.0464(17) d . . .
C73 C Uani 0.4294(5) 1.1077(4) 0.9655(3) 1.000 0.064(2) d . . .
C74 C Uani 0.5136(4) 1.0293(4) 0.8994(3) 1.000 0.064(2) d . . .
P4B P Uani 0.9384(5) 0.5229(6) 0.8921(3) 0.397(10) 0.0293(17) d DUP . 4
F7 F Uani 0.3906(2) 0.2840(2) 0.84978(15) 1.000 0.0713(14) d . . .
F8 F Uani 0.2330(2) 0.3669(3) 0.85709(14) 1.000 0.0651(11) d . . .
F9 F Uani 0.38635(19) 0.42063(18) 0.90871(10) 1.000 0.0362(8) d . . .
F10 F Uani 0.2361(2) 0.2304(2) 0.79907(12) 1.000 0.0538(10) d . . .
F11 F Uani 0.3626(2) 0.3883(2) 0.81049(12) 1.000 0.0649(11) d . . .
F12 F Uani 0.2627(2) 0.2601(2) 0.89632(13) 1.000 0.0670(11) d . . .
P4C P Uani 0.9473(10) 0.5270(9) 0.9038(6) 0.256(15) 0.040(4) d DUP . 5
F13 F Uani 0.87755(18) 0.9558(2) 0.93142(13) 1.000 0.0506(10) d . . .
F14 F Uani 0.64971(19) 0.9004(2) 0.89540(12) 1.000 0.0466(10) d . . .
F15 F Uani 0.7526(2) 0.8467(2) 0.85350(12) 1.000 0.0523(11) d . . .
F16 F Uani 0.7753(2) 1.0106(2) 0.97332(12) 1.000 0.0481(10) d . . .
F17 F Uani 0.7990(2) 1.0153(2) 0.88090(13) 1.000 0.0570(11) d . . .
F18 F Uani 0.72970(18) 0.84227(18) 0.94570(11) 1.000 0.0365(8) d . . .
F19A F Uani 1.0275(11) 0.6345(9) 0.9328(8) 0.346(15) 0.044(3) d DUP B 3
F20A F Uani 0.8546(12) 0.4067(9) 0.8679(8) 0.346(15) 0.049(3) d DUP B 3
F21A F Uani 0.9794(12) 0.5275(14) 0.8398(5) 0.346(15) 0.052(3) d DUP B 3
F22A F Uani 0.9007(11) 0.5131(9) 0.9599(6) 0.346(15) 0.044(3) d DUP B 3
F23A F Uani 0.8692(10) 0.5659(12) 0.8857(9) 0.346(15) 0.053(3) d DUP B 3
F24A F Uani 1.0153(11) 0.4797(13) 0.9149(8) 0.346(15) 0.047(3) d DUP B 3
F19B F Uani 1.0043(7) 0.6453(6) 0.9176(5) 0.397(10) 0.042(3) d DUP . 4
F20B F Uani 0.8744(9) 0.4027(6) 0.8650(6) 0.397(10) 0.042(3) d DUP . 4
F21B F Uani 1.0134(9) 0.5245(9) 0.8469(5) 0.397(10) 0.044(3) d DUP . 4
F22B F Uani 0.8648(7) 0.5242(6) 0.9368(5) 0.397(10) 0.047(3) d DUP . 4
F23B F Uani 0.8712(6) 0.5390(7) 0.8465(5) 0.397(10) 0.055(3) d DUP . 4
F24B F Uani 1.0090(7) 0.5106(9) 0.9368(5) 0.397(10) 0.057(3) d DUP . 4
F19C F Uani 1.0396(12) 0.6222(15) 0.9522(9) 0.256(15) 0.070(6) d DUP . 5
F20C F Uani 0.8578(14) 0.4340(14) 0.8560(9) 0.256(15) 0.074(6) d DUP . 5
F21C F Uani 1.0011(17) 0.569(2) 0.8529(9) 0.256(15) 0.097(9) d DUP . 5
F22C F Uani 0.8946(18) 0.488(2) 0.9548(9) 0.256(15) 0.132(12) d DUP . 5
F23C F Uani 0.8929(14) 0.5954(13) 0.9076(9) 0.256(15) 0.089(7) d DUP . 5
F24C F Uani 1.0074(17) 0.4651(16) 0.9016(12) 0.256(15) 0.099(9) d DUP . 5
O1A O Uani 0.4718(6) 0.1457(8) 0.6494(5) 0.507(13) 0.050(3) d DUP . 1
O1B O Uani 0.488(4) 0.185(4) 0.673(2) 0.092(12) 0.057(4) d DUP . 2
C75A C Uani 0.4549(9) 0.1098(12) 0.5471(7) 0.507(13) 0.059(4) d DUP . 1
C76A C Uani 0.4582(9) 0.1831(10) 0.6035(7) 0.507(13) 0.052(3) d DUP . 1
C77A C Uani 0.4695(9) 0.2072(11) 0.7051(7) 0.507(13) 0.058(3) d DUP . 1
C78A C Uani 0.4903(11) 0.1683(12) 0.7517(6) 0.507(13) 0.062(4) d DUP . 1
C75B C Uani 0.461(6) 0.155(7) 0.571(2) 0.092(12) 0.050(6) d DUP . 2
C76B C Uani 0.447(5) 0.209(5) 0.629(2) 0.092(12) 0.056(4) d DUP . 2
C77B C Uani 0.495(5) 0.249(5) 0.731(2) 0.092(12) 0.061(5) d DUP . 2
C78B C Uani 0.542(6) 0.228(6) 0.776(2) 0.092(12) 0.060(7) d DUP . 2
H4AB H Uiso 0.19370 0.08554 0.90853 1.000 0.0340 c RU . .
H2 H Uiso -0.05798 -0.28233 0.84687 1.000 0.0360 c RU . .
H8AB H Uiso -0.14199 -0.28907 0.74802 1.000 0.0310 c RU . .
H3 H Uiso 0.06933 -0.14405 0.93151 1.000 0.0350 c RU . .
H4A H Uiso 0.15151 0.05353 0.96477 1.000 0.0340 c RU . .
H6 H Uiso 0.13027 0.20700 1.02051 1.000 0.0370 c RU . .
H7 H Uiso 0.04786 0.30185 0.99449 1.000 0.0390 c RU . .
H8A H Uiso -0.18686 -0.21259 0.76981 1.000 0.0310 c RU . .
H10 H Uiso -0.12800 -0.28503 0.63417 1.000 0.0350 c RU . .
H13 H Uiso 0.09588 -0.13172 0.47714 1.000 0.0470 c RU . .
H14 H Uiso -0.03409 -0.13775 0.41866 1.000 0.0500 c RU . .
H15 H Uiso -0.17629 -0.14665 0.45558 1.000 0.0460 c RU . .
H17 H Uiso 0.09705 -0.14929 0.62412 1.000 0.0590 c RU . .
H18A H Uiso 0.19854 -0.16242 0.52780 1.000 0.1290 c RU . .
H18B H Uiso 0.12184 -0.25817 0.54710 1.000 0.1290 c RU . .
H18C H Uiso 0.22710 -0.17561 0.58948 1.000 0.1290 c RU . .
H19A H Uiso 0.22669 0.01844 0.58418 1.000 0.1150 c RU . .
H19B H Uiso 0.25922 -0.00415 0.64153 1.000 0.1150 c RU . .
H19C H Uiso 0.17225 0.02750 0.63950 1.000 0.1150 c RU . .
H20 H Uiso -0.21692 -0.15651 0.60257 1.000 0.0490 c RU . .
H21A H Uiso -0.23512 -0.04158 0.53011 1.000 0.0820 c RU . .
H21B H Uiso -0.16876 0.00628 0.59481 1.000 0.0820 c RU . .
H21C H Uiso -0.28878 -0.05689 0.58570 1.000 0.0820 c RU . .
H22A H Uiso -0.32849 -0.23810 0.48612 1.000 0.1230 c RU . .
H22B H Uiso -0.37672 -0.24472 0.54413 1.000 0.1230 c RU . .
H22C H Uiso -0.31451 -0.30448 0.52458 1.000 0.1230 c RU . .
H23A H Uiso -0.03416 0.30324 0.89864 1.000 0.0380 c RU . .
H23B H Uiso -0.11897 0.18555 0.87603 1.000 0.0380 c RU . .
H25 H Uiso -0.03771 0.35347 0.79845 1.000 0.0390 c RU . .
H28 H Uiso 0.16138 0.43815 0.62178 1.000 0.0700 c RU . .
H29 H Uiso 0.02250 0.42390 0.56743 1.000 0.0740 c RU . .
H30 H Uiso -0.13763 0.33209 0.58537 1.000 0.0580 c RU . .
H32A H Uiso 0.15577 0.32296 0.73467 0.64(3) 0.0540 c RUP A 6
H32B H Uiso 0.15997 0.33054 0.74324 0.36(3) 0.0570 c RUP A 7
H33A H Uiso 0.22110 0.29258 0.64784 0.64(3) 0.0980 c RUP A 6
H33B H Uiso 0.30855 0.36742 0.70385 0.64(3) 0.0980 c RUP A 6
H33C H Uiso 0.27947 0.41333 0.65703 0.64(3) 0.0980 c RUP A 6
H33D H Uiso 0.18972 0.23223 0.66514 0.36(3) 0.0950 c RUP A 7
H33E H Uiso 0.29777 0.32832 0.69573 0.36(3) 0.0950 c RUP A 7
H33F H Uiso 0.23870 0.32410 0.63690 0.36(3) 0.0950 c RUP A 7
H34A H Uiso 0.25273 0.53263 0.73481 0.64(3) 0.0870 c RUP A 6
H34B H Uiso 0.27714 0.49022 0.78510 0.64(3) 0.0870 c RUP A 6
H34C H Uiso 0.17218 0.49070 0.77554 0.64(3) 0.0870 c RUP A 6
H34D H Uiso 0.30869 0.48454 0.76662 0.36(3) 0.1010 c RUP A 7
H34E H Uiso 0.22139 0.51214 0.75354 0.36(3) 0.1010 c RUP A 7
H34F H Uiso 0.28812 0.50188 0.70492 0.36(3) 0.1010 c RUP A 7
H35 H Uiso -0.20197 0.17148 0.67850 1.000 0.0600 c RU . .
H36A H Uiso -0.28639 0.21583 0.58695 1.000 0.0920 c RU . .
H36B H Uiso -0.34473 0.12173 0.61235 1.000 0.0920 c RU . .
H36C H Uiso -0.25833 0.12491 0.57560 1.000 0.0920 c RU . .
H37A H Uiso -0.23248 0.34530 0.68687 1.000 0.1350 c RU . .
H37B H Uiso -0.18764 0.32398 0.74096 1.000 0.1350 c RU . .
H37C H Uiso -0.30241 0.25011 0.70884 1.000 0.1350 c RU . .
H39 H Uiso 0.71222 0.53277 0.83089 1.000 0.0420 c RU . .
H40 H Uiso 0.72367 0.58073 0.93852 1.000 0.0420 c RU . .
H41A H Uiso 0.63679 0.73362 0.99298 1.000 0.0360 c RU . .
H41B H Uiso 0.61756 0.63175 1.00897 1.000 0.0360 c RU . .
H43 H Uiso 0.46989 0.60892 1.06511 1.000 0.0370 c RU . .
H44 H Uiso 0.29884 0.58506 1.03849 1.000 0.0370 c RU . .
H45A H Uiso 0.49791 0.47631 0.75435 1.000 0.0390 c RU . .
H45B H Uiso 0.61050 0.53555 0.74352 1.000 0.0390 c RU . .
H47 H Uiso 0.58098 0.63489 0.66942 1.000 0.0340 c RU . .
H50 H Uiso 0.38547 0.74734 0.54172 1.000 0.0550 c RU . .
H51 H Uiso 0.47285 0.92307 0.57648 1.000 0.0590 c RU . .
H52 H Uiso 0.57897 1.00607 0.66755 1.000 0.0540 c RU . .
H54 H Uiso 0.36522 0.57658 0.62516 1.000 0.0560 c RU . .
H55A H Uiso 0.27424 0.58711 0.52085 1.000 0.0880 c RU . .
H55B H Uiso 0.23234 0.59406 0.58117 1.000 0.0880 c RU . .
H55C H Uiso 0.23095 0.49032 0.54538 1.000 0.0880 c RU . .
H56A H Uiso 0.39314 0.48447 0.54022 1.000 0.0920 c RU . .
H56B H Uiso 0.49743 0.58406 0.57342 1.000 0.0920 c RU . .
H56C H Uiso 0.43596 0.58185 0.51622 1.000 0.0920 c RU . .
H57 H Uiso 0.60861 0.89103 0.77313 1.000 0.0400 c RU . .
H58A H Uiso 0.69189 1.08515 0.75044 1.000 0.0870 c RU . .
H58B H Uiso 0.69932 1.06757 0.81349 1.000 0.0870 c RU . .
H58C H Uiso 0.59354 1.04331 0.77933 1.000 0.0870 c RU . .
H59A H Uiso 0.71819 0.86063 0.71236 1.000 0.0670 c RU . .
H59B H Uiso 0.78053 0.95922 0.76842 1.000 0.0670 c RU . .
H59C H Uiso 0.76066 0.97310 0.70555 1.000 0.0670 c RU . .
H60A H Uiso 0.20352 0.60251 0.95273 1.000 0.0350 c RU . .
H60B H Uiso 0.21741 0.53060 0.89654 1.000 0.0350 c RU . .
H62 H Uiso 0.17595 0.73945 0.90680 1.000 0.0370 c RU . .
H65 H Uiso 0.14248 0.88315 0.72959 1.000 0.0670 c RU . .
H66 H Uiso 0.23527 1.05671 0.78059 1.000 0.0710 c RU . .
H67 H Uiso 0.35551 1.11381 0.86328 1.000 0.0630 c RU . .
H69 H Uiso 0.15464 0.67939 0.77421 1.000 0.0520 c RU . .
H70A H Uiso 0.19804 0.63598 0.68257 1.000 0.0930 c RU . .
H70B H Uiso 0.29256 0.73633 0.72550 1.000 0.0930 c RU . .
H70C H Uiso 0.22603 0.74631 0.67584 1.000 0.0930 c RU . .
H71A H Uiso 0.04947 0.71158 0.68568 1.000 0.1010 c RU . .
H71B H Uiso 0.00738 0.68600 0.74309 1.000 0.1010 c RU . .
H71C H Uiso 0.02213 0.60291 0.69483 1.000 0.1010 c RU . .
H72 H Uiso 0.39344 0.95515 0.93836 1.000 0.0550 c RU . .
H73A H Uiso 0.45540 1.16523 0.94898 1.000 0.0970 c RU . .
H73B H Uiso 0.47770 1.12294 0.99992 1.000 0.0970 c RU . .
H73C H Uiso 0.36508 1.09715 0.97721 1.000 0.0970 c RU . .
H74A H Uiso 0.50449 0.96634 0.87088 1.000 0.0960 c RU . .
H74B H Uiso 0.56455 1.04877 0.93353 1.000 0.0960 c RU . .
H74C H Uiso 0.53575 1.08443 0.88104 1.000 0.0960 c RU . .
H75A H Uiso 0.44440 0.13278 0.51381 0.507(13) 0.0890 c RUP . 1
H75B H Uiso 0.39953 0.04107 0.54244 0.507(13) 0.0890 c RUP . 1
H75C H Uiso 0.51868 0.10778 0.54856 0.507(13) 0.0890 c RUP . 1
H76A H Uiso 0.51454 0.25264 0.60914 0.507(13) 0.0620 c RUP . 1
H76B H Uiso 0.39460 0.18667 0.60243 0.507(13) 0.0620 c RUP . 1
H77A H Uiso 0.40262 0.20354 0.70469 0.507(13) 0.0700 c RUP . 1
H77B H Uiso 0.52078 0.27962 0.71242 0.507(13) 0.0700 c RUP . 1
H78A H Uiso 0.43889 0.09678 0.74436 0.507(13) 0.0930 c RUP . 1
H78B H Uiso 0.48917 0.20974 0.78982 0.507(13) 0.0930 c RUP . 1
H78C H Uiso 0.55672 0.17235 0.75191 0.507(13) 0.0930 c RUP . 1
H75D H Uiso 0.42367 0.08074 0.56439 0.092(12) 0.0750 c RUP . 2
H75E H Uiso 0.53300 0.17622 0.57275 0.092(12) 0.0750 c RUP . 2
H75F H Uiso 0.43681 0.17300 0.53960 0.092(12) 0.0750 c RUP . 2
H76C H Uiso 0.48078 0.28394 0.63572 0.092(12) 0.0670 c RUP . 2
H76D H Uiso 0.37405 0.18509 0.62936 0.092(12) 0.0670 c RUP . 2
H77C H Uiso 0.42616 0.23619 0.73696 0.092(12) 0.0720 c RUP . 2
H77D H Uiso 0.53442 0.32229 0.73269 0.092(12) 0.0720 c RUP . 2
H78D H Uiso 0.49049 0.17078 0.78767 0.092(12) 0.0890 c RUP . 2
H78E H Uiso 0.57482 0.28872 0.81085 0.092(12) 0.0890 c RUP . 2
H78F H Uiso 0.59206 0.20898 0.76149 0.092(12) 0.0890 c RUP . 2


#===============================================================================

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 N5 2.061(3) . . yes
Pd1 N8 2.082(3) . . yes
Pd1 C1 1.960(4) . . yes
Pd1 C5 1.961(4) . . yes
Pd2 N18 2.044(3) . . yes
Pd2 C38 1.959(5) . . yes
Pd2 C42 1.957(4) . . yes
Pd2 N15 2.068(4) . . yes
P1 F6 1.576(4) . . yes
P1 F1 1.587(3) . . yes
P1 F2 1.588(3) . . yes
P1 F4 1.616(3) . . yes
P1 F5 1.594(4) . . yes
P1 F3 1.586(4) . . yes
P2 F7 1.601(4) . . yes
P2 F9 1.610(3) . . yes
P2 F8 1.567(4) . . yes
P2 F11 1.577(3) . . yes
P2 F12 1.578(3) . . yes
P2 F10 1.585(3) . . yes
N1 C1 1.342(5) . . yes
N1 C2 1.393(6) . . yes
N1 C8 1.456(6) . . yes
N2 C1 1.341(6) . . yes
N2 C3 1.386(5) . . yes
N2 C4 1.450(5) . . yes
P3 F14 1.577(3) . . yes
P3 F15 1.591(3) . . yes
N3 C4 1.445(6) . . yes
P3 F13 1.601(3) . . yes
N3 C5 1.349(5) . . yes
N3 C6 1.381(5) . . yes
P3 F16 1.603(3) . . yes
P3 F17 1.590(3) . . yes
P3 F18 1.603(3) . . yes
N4 C23 1.460(7) . . yes
N4 C7 1.376(5) . . yes
N4 C5 1.340(6) . . yes
N5 N6 1.326(4) . . yes
N5 C9 1.365(5) . . yes
N6 N7 1.340(5) . . yes
N7 C11 1.449(5) . . yes
N7 C10 1.352(6) . . yes
N8 N9 1.328(5) . . yes
N8 C24 1.356(6) . . yes
N9 N10 1.351(5) . . yes
N10 C26 1.457(6) . . yes
N10 C25 1.342(6) . . yes
C2 C3 1.339(6) . . no
C6 C7 1.333(7) . . no
C8 C9 1.502(6) . . no
C9 C10 1.363(6) . . no
C11 C16 1.380(7) . . no
C11 C12 1.388(8) . . no
C12 C13 1.384(7) . . no
C12 C17 1.520(8) . . no
C13 C14 1.376(9) . . no
C14 C15 1.384(9) . . no
C15 C16 1.393(6) . . no
C16 C20 1.528(8) . . no
C17 C18 1.508(11) . . no
C17 C19 1.538(9) . . no
C20 C21 1.510(9) . . no
C20 C22 1.511(9) . . no
C23 C24 1.493(6) . . no
C24 C25 1.364(6) . . no
C26 C31 1.387(8) . . no
C26 C27 1.385(8) . . no
C27 C32A 1.47(3) . . no
C27 C32B 1.59(5) . . no
C27 C28 1.389(7) . . no
C28 C29 1.378(9) . . no
C29 C30 1.376(9) . . no
C30 C31 1.399(7) . . no
C31 C35 1.508(8) . . no
C32A C33A 1.51(3) . . no
C32A C34A 1.54(3) . . no
C32B C34B 1.54(5) . . no
C32B C33B 1.51(6) . . no
C35 C36 1.518(8) . . no
C35 C37 1.538(10) . . no
C2 H2 0.9500 . . no
C3 H3 0.9500 . . no
C4 H4A 0.9900 . . no
C4 H4AB 0.9900 . . no
P4A F24A 1.58(2) . . yes
P4A F23A 1.60(2) . . yes
P4A F20A 1.577(19) . . yes
P4A F22A 1.581(18) . . yes
P4A F19A 1.608(19) . . yes
P4A F21A 1.596(18) . . yes
C6 H6 0.9500 . . no
C7 H7 0.9500 . . no
C8 H8AB 0.9900 . . no
C8 H8A 0.9900 . . no
C10 H10 0.9500 . . no
N11 C38 1.337(6) . . yes
N11 C39 1.382(7) . . yes
N11 C45 1.474(6) . . yes
N12 C38 1.352(6) . . yes
N12 C41 1.451(5) . . yes
N12 C40 1.394(6) . . yes
N13 C43 1.387(6) . . yes
N13 C41 1.459(6) . . yes
N13 C42 1.342(6) . . yes
C13 H13 0.9500 . . no
N14 C42 1.347(7) . . yes
C14 H14 0.9500 . . no
N14 C44 1.388(5) . . yes
N14 C60 1.469(7) . . yes
N15 N16 1.313(6) . . yes
C15 H15 0.9500 . . no
N15 C46 1.363(6) . . yes
N16 N17 1.340(5) . . yes
N17 C48 1.459(6) . . yes
C17 H17 1.0000 . . no
N17 C47 1.352(7) . . yes
C18 H18C 0.9800 . . no
C18 H18A 0.9800 . . no
C18 H18B 0.9800 . . no
N18 N19 1.318(4) . . yes
N18 C61 1.361(6) . . yes
C19 H19B 0.9800 . . no
C19 H19C 0.9800 . . no
C19 H19A 0.9800 . . no
N19 N20 1.332(7) . . yes
C20 H20 1.0000 . . no
N20 C63 1.455(7) . . yes
N20 C62 1.351(6) . . yes
C21 H21A 0.9800 . . no
C21 H21B 0.9800 . . no
C21 H21C 0.9800 . . no
C22 H22A 0.9800 . . no
C22 H22B 0.9800 . . no
C22 H22C 0.9800 . . no
C23 H23B 0.9900 . . no
C23 H23A 0.9900 . . no
C25 H25 0.9500 . . no
C28 H28 0.9500 . . no
C29 H29 0.9500 . . no
C30 H30 0.9500 . . no
C32A H32A 1.0000 . . no
C32B H32B 1.0000 . . no
C33A H33A 0.9800 . . no
C33A H33B 0.9800 . . no
C33A H33C 0.9800 . . no
C33B H33F 0.9800 . . no
C33B H33D 0.9900 . . no
C33B H33E 0.9800 . . no
C34A H34B 0.9800 . . no
C34A H34C 0.9800 . . no
C34A H34A 0.9800 . . no
C34B H34F 0.9800 . . no
C34B H34D 0.9800 . . no
C34B H34E 0.9800 . . no
C35 H35 1.0000 . . no
C36 H36B 0.9800 . . no
C36 H36C 0.9800 . . no
C36 H36A 0.9800 . . no
C37 H37A 0.9800 . . no
C37 H37B 0.9800 . . no
C37 H37C 0.9800 . . no
C39 C40 1.334(6) . . no
C43 C44 1.344(7) . . no
C45 C46 1.499(6) . . no
C46 C47 1.366(6) . . no
C48 C53 1.399(7) . . no
C48 C49 1.389(7) . . no
C49 C50 1.402(8) . . no
C49 C54 1.514(8) . . no
C50 C51 1.362(8) . . no
C51 C52 1.386(7) . . no
C52 C53 1.388(8) . . no
C53 C57 1.505(7) . . no
C54 C55 1.531(9) . . no
C54 C56 1.532(9) . . no
C57 C59 1.536(8) . . no
C57 C58 1.536(7) . . no
C60 C61 1.500(6) . . no
C61 C62 1.364(7) . . no
C63 C68 1.402(8) . . no
C63 C64 1.383(7) . . no
C64 C65 1.403(9) . . no
C64 C69 1.530(8) . . no
C65 C66 1.383(10) . . no
C66 C67 1.381(10) . . no
C67 C68 1.382(9) . . no
C68 C72 1.510(8) . . no
C69 C70 1.524(9) . . no
C69 C71 1.524(9) . . no
C72 C73 1.525(8) . . no
C72 C74 1.532(9) . . no
P4B F19B 1.605(12) . . yes
P4B F22B 1.583(14) . . yes
P4B F23B 1.593(13) . . yes
P4B F24B 1.579(14) . . yes
P4B F21B 1.601(16) . . yes
P4B F20B 1.579(13) . . yes
C39 H39 0.9500 . . no
C40 H40 0.9500 . . no
C41 H41B 0.9900 . . no
C41 H41A 0.9900 . . no
C43 H43 0.9500 . . no
C44 H44 0.9500 . . no
C45 H45A 0.9900 . . no
C45 H45B 0.9900 . . no
C47 H47 0.9500 . . no
C50 H50 0.9500 . . no
C51 H51 0.9500 . . no
C52 H52 0.9500 . . no
C54 H54 1.0000 . . no
C55 H55B 0.9800 . . no
C55 H55A 0.9800 . . no
C55 H55C 0.9800 . . no
C56 H56B 0.9800 . . no
C56 H56A 0.9800 . . no
C56 H56C 0.9800 . . no
C57 H57 1.0000 . . no
C58 H58B 0.9800 . . no
C58 H58A 0.9800 . . no
C58 H58C 0.9800 . . no
C59 H59B 0.9800 . . no
C59 H59A 0.9800 . . no
C59 H59C 0.9800 . . no
C60 H60B 0.9900 . . no
C60 H60A 0.9900 . . no
C62 H62 0.9500 . . no
C65 H65 0.9500 . . no
C66 H66 0.9500 . . no
C67 H67 0.9500 . . no
C69 H69 1.0000 . . no
C70 H70C 0.9800 . . no
C70 H70A 0.9800 . . no
C70 H70B 0.9800 . . no
C71 H71A 0.9800 . . no
C71 H71B 0.9800 . . no
C71 H71C 0.9800 . . no
C72 H72 1.0000 . . no
C73 H73C 0.9800 . . no
C73 H73A 0.9800 . . no
C73 H73B 0.9800 . . no
C74 H74C 0.9800 . . no
C74 H74A 0.9800 . . no
C74 H74B 0.9800 . . no
P4C F19C 1.61(3) . . yes
P4C F20C 1.57(3) . . yes
P4C F21C 1.60(3) . . yes
P4C F22C 1.58(3) . . yes
P4C F23C 1.59(3) . . yes
P4C F24C 1.58(3) . . yes
O1A C76A 1.403(19) . . yes
O1A C77A 1.44(2) . . yes
O1B C77B 1.45(7) . . yes
O1B C76B 1.40(8) . . yes
C75A C76A 1.51(2) . . no
C77A C78A 1.47(2) . . no
C75A H75C 0.9800 . . no
C75A H75A 0.9800 . . no
C75A H75B 0.9800 . . no
C76A H76B 0.9900 . . no
C76A H76A 0.9900 . . no
C77A H77B 0.9900 . . no
C77A H77A 0.9900 . . no
C78A H78C 0.9800 . . no
C78A H78A 0.9800 . . no
C78A H78B 0.9800 . . no
C75B C76B 1.51(8) . . no
C77B C78B 1.44(10) . . no
C75B H75D 0.9800 . . no
C75B H75E 0.9800 . . no
C75B H75F 0.9700 . . no
C76B H76C 0.9900 . . no
C76B H76D 1.0000 . . no
C77B H77C 1.0000 . . no
C77B H77D 1.0000 . . no
C78B H78D 0.9900 . . no
C78B H78E 0.9800 . . no
C78B H78F 0.9800 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5 Pd1 N8 98.75(12) . . . yes
N5 Pd1 C1 86.81(14) . . . yes
N5 Pd1 C5 172.99(15) . . . yes
N8 Pd1 C1 172.77(16) . . . yes
N8 Pd1 C5 88.20(16) . . . yes
C1 Pd1 C5 86.19(17) . . . yes
N18 Pd2 C38 173.74(15) . . . yes
N18 Pd2 C42 87.01(17) . . . yes
C38 Pd2 C42 87.31(19) . . . yes
N15 Pd2 C38 88.74(16) . . . yes
N15 Pd2 C42 175.12(18) . . . yes
N15 Pd2 N18 97.07(14) . . . yes
F3 P1 F5 91.3(2) . . . yes
F3 P1 F6 91.4(2) . . . yes
F1 P1 F2 178.17(19) . . . yes
F1 P1 F3 90.52(18) . . . yes
F1 P1 F4 89.36(17) . . . yes
F1 P1 F5 90.5(2) . . . yes
F4 P1 F5 88.23(19) . . . yes
F4 P1 F6 89.10(19) . . . yes
F5 P1 F6 177.3(2) . . . yes
F2 P1 F3 91.02(17) . . . yes
F2 P1 F4 89.09(17) . . . yes
F2 P1 F5 88.5(2) . . . yes
F2 P1 F6 91.3(2) . . . yes
F3 P1 F4 179.5(2) . . . yes
F1 P1 F6 89.7(2) . . . yes
F10 P2 F12 89.77(16) . . . yes
F11 P2 F12 176.89(19) . . . yes
F7 P2 F8 179.2(2) . . . yes
F7 P2 F9 88.88(17) . . . yes
F7 P2 F10 90.57(18) . . . yes
F7 P2 F11 88.70(18) . . . yes
F7 P2 F12 88.19(18) . . . yes
F8 P2 F9 90.54(18) . . . yes
F9 P2 F11 89.75(15) . . . yes
F8 P2 F12 92.3(2) . . . yes
F9 P2 F10 179.39(18) . . . yes
F8 P2 F11 90.78(19) . . . yes
F9 P2 F12 89.97(15) . . . yes
F10 P2 F11 90.49(16) . . . yes
F8 P2 F10 90.02(19) . . . yes
C2 N1 C8 125.1(3) . . . yes
C1 N1 C2 110.4(4) . . . yes
C1 N1 C8 124.2(4) . . . yes
C3 N2 C4 125.8(4) . . . yes
C1 N2 C3 111.0(3) . . . yes
C1 N2 C4 123.2(3) . . . yes
C4 N3 C6 125.2(3) . . . yes
F14 P3 F15 90.02(17) . . . yes
C4 N3 C5 124.2(3) . . . yes
F13 P3 F14 178.77(17) . . . yes
F13 P3 F15 90.22(17) . . . yes
F13 P3 F16 88.76(17) . . . yes
F13 P3 F17 90.04(17) . . . yes
F13 P3 F18 88.60(16) . . . yes
F16 P3 F17 90.37(16) . . . yes
F16 P3 F18 89.34(15) . . . yes
F17 P3 F18 178.61(18) . . . yes
F14 P3 F16 90.99(17) . . . yes
F14 P3 F17 91.17(17) . . . yes
F14 P3 F18 90.19(16) . . . yes
F15 P3 F16 178.75(19) . . . yes
C5 N3 C6 110.2(3) . . . yes
F15 P3 F18 89.92(15) . . . yes
F15 P3 F17 90.35(16) . . . yes
C5 N4 C23 124.6(4) . . . yes
C7 N4 C23 124.2(4) . . . yes
C5 N4 C7 110.8(4) . . . yes
N6 N5 C9 110.3(3) . . . yes
Pd1 N5 N6 124.9(2) . . . yes
Pd1 N5 C9 124.5(3) . . . yes
N5 N6 N7 105.0(3) . . . yes
N6 N7 C10 112.5(3) . . . yes
C10 N7 C11 128.2(4) . . . yes
N6 N7 C11 119.1(4) . . . yes
N9 N8 C24 110.5(3) . . . yes
Pd1 N8 C24 124.4(3) . . . yes
Pd1 N8 N9 125.0(2) . . . yes
N8 N9 N10 104.7(3) . . . yes
N9 N10 C25 112.2(4) . . . yes
N9 N10 C26 121.4(4) . . . yes
C25 N10 C26 126.0(4) . . . yes
N1 C1 N2 105.3(4) . . . yes
Pd1 C1 N1 126.7(3) . . . yes
Pd1 C1 N2 127.8(3) . . . yes
N1 C2 C3 106.8(4) . . . yes
N2 C3 C2 106.5(4) . . . yes
N2 C4 N3 109.2(4) . . . yes
N3 C5 N4 105.2(3) . . . yes
Pd1 C5 N4 128.3(3) . . . yes
Pd1 C5 N3 126.5(3) . . . yes
N3 C6 C7 106.9(4) . . . yes
N4 C7 C6 106.9(4) . . . yes
N1 C8 C9 111.5(4) . . . yes
N5 C9 C8 121.7(4) . . . yes
C8 C9 C10 130.6(4) . . . no
N5 C9 C10 107.6(4) . . . yes
N7 C10 C9 104.5(4) . . . yes
N7 C11 C12 118.3(4) . . . yes
N7 C11 C16 116.9(4) . . . yes
C12 C11 C16 124.9(4) . . . no
C11 C12 C17 122.4(4) . . . no
C13 C12 C17 121.5(5) . . . no
C11 C12 C13 116.1(5) . . . no
C12 C13 C14 121.6(6) . . . no
C13 C14 C15 120.3(5) . . . no
C14 C15 C16 120.6(5) . . . no
C11 C16 C15 116.6(5) . . . no
C15 C16 C20 120.5(5) . . . no
C11 C16 C20 122.9(4) . . . no
C18 C17 C19 110.2(6) . . . no
C12 C17 C19 109.5(5) . . . no
C12 C17 C18 114.7(5) . . . no
C16 C20 C21 111.8(5) . . . no
C21 C20 C22 111.5(5) . . . no
C16 C20 C22 111.8(4) . . . no
N4 C23 C24 113.2(4) . . . yes
N8 C24 C25 107.7(4) . . . yes
N8 C24 C23 123.8(4) . . . yes
C23 C24 C25 128.4(4) . . . no
N10 C25 C24 104.9(4) . . . yes
N10 C26 C27 117.2(5) . . . yes
C27 C26 C31 124.5(4) . . . no
N10 C26 C31 118.2(5) . . . yes
C26 C27 C32A 123.8(12) . . . no
C28 C27 C32A 119.1(11) . . . no
C26 C27 C28 116.6(5) . . . no
C26 C27 C32B 122.3(17) . . . no
C28 C27 C32B 121.0(17) . . . no
C27 C28 C29 120.9(6) . . . no
C28 C29 C30 120.9(5) . . . no
C29 C30 C31 120.6(6) . . . no
C30 C31 C35 119.6(5) . . . no
C26 C31 C35 123.9(4) . . . no
C26 C31 C30 116.5(5) . . . no
C27 C32A C33A 112(3) . . . no
C33A C32A C34A 110.4(17) . . . no
C27 C32A C34A 110.7(15) . . . no
C33B C32B C34B 109(3) . . . no
C27 C32B C34B 107(2) . . . no
C27 C32B C33B 114(4) . . . no
C36 C35 C37 109.0(6) . . . no
C31 C35 C36 113.2(4) . . . no
C31 C35 C37 111.3(5) . . . no
N1 C2 H2 127.00 . . . no
C3 C2 H2 127.00 . . . no
N2 C3 H3 127.00 . . . no
C2 C3 H3 127.00 . . . no
N2 C4 H4AB 110.00 . . . no
N3 C4 H4A 110.00 . . . no
N2 C4 H4A 110.00 . . . no
N3 C4 H4AB 110.00 . . . no
H4AB C4 H4A 108.00 . . . no
F19A P4A F21A 89.9(11) . . . yes
F19A P4A F20A 179.6(14) . . . yes
F20A P4A F22A 90.5(10) . . . yes
F20A P4A F23A 91.7(11) . . . yes
F19A P4A F24A 88.4(11) . . . yes
F20A P4A F21A 89.9(11) . . . yes
F23A P4A F24A 176.8(13) . . . yes
F19A P4A F23A 88.6(11) . . . yes
F22A P4A F23A 89.5(11) . . . yes
F19A P4A F22A 89.7(10) . . . yes
F20A P4A F24A 91.2(11) . . . yes
F21A P4A F22A 179.3(11) . . . yes
F22A P4A F24A 91.6(11) . . . yes
F21A P4A F24A 89.0(12) . . . yes
F21A P4A F23A 89.9(12) . . . yes
C7 C6 H6 127.00 . . . no
N3 C6 H6 126.00 . . . no
N4 C7 H7 127.00 . . . no
C6 C7 H7 127.00 . . . no
N1 C8 H8AB 109.00 . . . no
N1 C8 H8A 109.00 . . . no
H8AB C8 H8A 108.00 . . . no
C9 C8 H8AB 109.00 . . . no
C9 C8 H8A 109.00 . . . no
C9 C10 H10 128.00 . . . no
N7 C10 H10 128.00 . . . no
C39 N11 C45 123.9(4) . . . yes
C38 N11 C45 124.6(4) . . . yes
C38 N11 C39 111.2(4) . . . yes
C38 N12 C40 110.2(4) . . . yes
C38 N12 C41 124.7(4) . . . yes
C40 N12 C41 124.7(4) . . . yes
C12 C13 H13 119.00 . . . no
C42 N13 C43 111.0(4) . . . yes
C14 C13 H13 119.00 . . . no
C41 N13 C42 123.8(4) . . . yes
C41 N13 C43 125.0(4) . . . yes
C42 N14 C44 109.8(4) . . . yes
C13 C14 H14 120.00 . . . no
C15 C14 H14 120.00 . . . no
C42 N14 C60 124.8(3) . . . yes
C44 N14 C60 125.2(4) . . . yes
C16 C15 H15 120.00 . . . no
N16 N15 C46 110.5(4) . . . yes
C14 C15 H15 120.00 . . . no
Pd2 N15 N16 124.0(3) . . . yes
Pd2 N15 C46 125.4(3) . . . yes
N15 N16 N17 105.9(4) . . . yes
C19 C17 H17 107.00 . . . no
C47 N17 C48 130.0(4) . . . yes
C18 C17 H17 107.00 . . . no
N16 N17 C48 118.4(4) . . . yes
N16 N17 C47 111.5(4) . . . yes
C12 C17 H17 107.00 . . . no
Pd2 N18 N19 123.2(3) . . . yes
C17 C18 H18A 109.00 . . . no
Pd2 N18 C61 126.2(3) . . . yes
N19 N18 C61 110.2(4) . . . yes
H18A C18 H18B 109.00 . . . no
H18A C18 H18C 109.00 . . . no
H18B C18 H18C 110.00 . . . no
C17 C18 H18B 109.00 . . . no
C17 C18 H18C 110.00 . . . no
C17 C19 H19B 110.00 . . . no
H19B C19 H19C 110.00 . . . no
C17 C19 H19A 109.00 . . . no
N18 N19 N20 105.6(3) . . . yes
H19A C19 H19C 109.00 . . . no
C17 C19 H19C 109.00 . . . no
H19A C19 H19B 109.00 . . . no
C22 C20 H20 107.00 . . . no
N19 N20 C63 118.0(4) . . . yes
C21 C20 H20 107.00 . . . no
N19 N20 C62 112.3(4) . . . yes
C16 C20 H20 107.00 . . . no
C62 N20 C63 129.7(5) . . . yes
C20 C21 H21C 109.00 . . . no
C20 C21 H21B 109.00 . . . no
C20 C21 H21A 109.00 . . . no
H21B C21 H21C 109.00 . . . no
H21A C21 H21B 110.00 . . . no
H21A C21 H21C 109.00 . . . no
C20 C22 H22C 109.00 . . . no
C20 C22 H22A 109.00 . . . no
C20 C22 H22B 109.00 . . . no
H22B C22 H22C 109.00 . . . no
H22A C22 H22B 110.00 . . . no
H22A C22 H22C 109.00 . . . no
N4 C23 H23B 109.00 . . . no
H23A C23 H23B 108.00 . . . no
C24 C23 H23A 109.00 . . . no
C24 C23 H23B 109.00 . . . no
N4 C23 H23A 109.00 . . . no
C24 C25 H25 128.00 . . . no
N10 C25 H25 128.00 . . . no
C29 C28 H28 119.00 . . . no
C27 C28 H28 120.00 . . . no
C28 C29 H29 119.00 . . . no
C30 C29 H29 120.00 . . . no
C29 C30 H30 120.00 . . . no
C31 C30 H30 120.00 . . . no
C34A C32A H32A 108.00 . . . no
C33A C32A H32A 108.00 . . . no
C27 C32A H32A 108.00 . . . no
C34B C32B H32B 108.00 . . . no
C33B C32B H32B 109.00 . . . no
C27 C32B H32B 109.00 . . . no
H33A C33A H33B 110.00 . . . no
C32A C33A H33C 109.00 . . . no
C32A C33A H33A 109.00 . . . no
H33A C33A H33C 109.00 . . . no
C32A C33A H33B 110.00 . . . no
H33B C33A H33C 109.00 . . . no
H33D C33B H33F 109.00 . . . no
H33D C33B H33E 109.00 . . . no
H33E C33B H33F 110.00 . . . no
C32B C33B H33D 109.00 . . . no
C32B C33B H33E 110.00 . . . no
C32B C33B H33F 110.00 . . . no
C32A C34A H34C 109.00 . . . no
C32A C34A H34B 110.00 . . . no
H34B C34A H34C 109.00 . . . no
C32A C34A H34A 109.00 . . . no
H34A C34A H34B 110.00 . . . no
H34A C34A H34C 109.00 . . . no
H34D C34B H34E 109.00 . . . no
C32B C34B H34F 109.00 . . . no
C32B C34B H34D 110.00 . . . no
H34D C34B H34F 110.00 . . . no
H34E C34B H34F 109.00 . . . no
C32B C34B H34E 109.00 . . . no
C31 C35 H35 108.00 . . . no
C36 C35 H35 108.00 . . . no
C37 C35 H35 108.00 . . . no
H36A C36 H36B 109.00 . . . no
H36B C36 H36C 110.00 . . . no
C35 C36 H36B 110.00 . . . no
C35 C36 H36C 110.00 . . . no
C35 C36 H36A 109.00 . . . no
H36A C36 H36C 109.00 . . . no
C35 C37 H37B 110.00 . . . no
H37B C37 H37C 109.00 . . . no
C35 C37 H37A 110.00 . . . no
C35 C37 H37C 110.00 . . . no
H37A C37 H37B 109.00 . . . no
H37A C37 H37C 109.00 . . . no
Pd2 C38 N12 126.8(3) . . . yes
N11 C38 N12 105.1(4) . . . yes
Pd2 C38 N11 128.0(3) . . . yes
N11 C39 C40 106.9(4) . . . yes
N12 C40 C39 106.7(4) . . . yes
N12 C41 N13 111.5(3) . . . yes
Pd2 C42 N13 127.8(4) . . . yes
N13 C42 N14 105.7(4) . . . yes
Pd2 C42 N14 126.4(3) . . . yes
N13 C43 C44 105.9(4) . . . yes
N14 C44 C43 107.6(4) . . . yes
N11 C45 C46 112.3(4) . . . yes
N15 C46 C45 122.7(4) . . . yes
N15 C46 C47 107.1(4) . . . yes
C45 C46 C47 129.9(4) . . . no
N17 C47 C46 105.0(4) . . . yes
N17 C48 C53 116.8(4) . . . yes
C49 C48 C53 124.7(4) . . . no
N17 C48 C49 118.4(4) . . . yes
C48 C49 C50 116.0(5) . . . no
C48 C49 C54 123.4(5) . . . no
C50 C49 C54 120.6(4) . . . no
C49 C50 C51 121.3(5) . . . no
C50 C51 C52 120.8(5) . . . no
C51 C52 C53 121.2(5) . . . no
C48 C53 C52 115.9(4) . . . no
C52 C53 C57 121.3(5) . . . no
C48 C53 C57 122.6(4) . . . no
C49 C54 C55 113.0(5) . . . no
C49 C54 C56 110.5(5) . . . no
C55 C54 C56 109.6(4) . . . no
C53 C57 C59 109.5(4) . . . no
C53 C57 C58 113.9(4) . . . no
C58 C57 C59 109.2(5) . . . no
N14 C60 C61 110.7(4) . . . yes
N18 C61 C60 121.1(4) . . . yes
N18 C61 C62 107.5(4) . . . yes
C60 C61 C62 131.5(4) . . . no
N20 C62 C61 104.5(4) . . . yes
N20 C63 C68 117.8(5) . . . yes
C64 C63 C68 125.6(5) . . . no
N20 C63 C64 116.5(5) . . . yes
C63 C64 C65 115.9(5) . . . no
C63 C64 C69 121.8(5) . . . no
C65 C64 C69 121.9(5) . . . no
C64 C65 C66 120.5(6) . . . no
C65 C66 C67 120.7(7) . . . no
C66 C67 C68 121.9(6) . . . no
C63 C68 C67 115.2(5) . . . no
C63 C68 C72 122.1(5) . . . no
C67 C68 C72 122.5(5) . . . no
C70 C69 C71 110.8(5) . . . no
C64 C69 C70 108.7(5) . . . no
C64 C69 C71 114.3(5) . . . no
C73 C72 C74 109.2(5) . . . no
C68 C72 C74 110.8(4) . . . no
C68 C72 C73 113.3(5) . . . no
F19B P4B F22B 90.1(7) . . . yes
F19B P4B F23B 88.1(7) . . . yes
F19B P4B F21B 88.6(7) . . . yes
F19B P4B F20B 178.2(8) . . . yes
F20B P4B F23B 90.9(7) . . . yes
F20B P4B F24B 90.8(8) . . . yes
F21B P4B F22B 178.5(8) . . . yes
F21B P4B F23B 90.3(7) . . . yes
F19B P4B F24B 90.1(7) . . . yes
F20B P4B F21B 89.8(8) . . . yes
F20B P4B F22B 91.5(7) . . . yes
F23B P4B F24B 177.6(8) . . . yes
F21B P4B F24B 88.0(8) . . . yes
F22B P4B F23B 88.9(7) . . . yes
F22B P4B F24B 92.7(7) . . . yes
C40 C39 H39 126.00 . . . no
N11 C39 H39 127.00 . . . no
N12 C40 H40 127.00 . . . no
C39 C40 H40 127.00 . . . no
N13 C41 H41A 109.00 . . . no
N13 C41 H41B 109.00 . . . no
H41A C41 H41B 108.00 . . . no
N12 C41 H41B 109.00 . . . no
N12 C41 H41A 109.00 . . . no
C44 C43 H43 127.00 . . . no
N13 C43 H43 127.00 . . . no
C43 C44 H44 126.00 . . . no
N14 C44 H44 126.00 . . . no
C46 C45 H45B 109.00 . . . no
C46 C45 H45A 109.00 . . . no
N11 C45 H45A 109.00 . . . no
H45A C45 H45B 108.00 . . . no
N11 C45 H45B 109.00 . . . no
N17 C47 H47 128.00 . . . no
C46 C47 H47 127.00 . . . no
C49 C50 H50 119.00 . . . no
C51 C50 H50 119.00 . . . no
C52 C51 H51 120.00 . . . no
C50 C51 H51 120.00 . . . no
C51 C52 H52 119.00 . . . no
C53 C52 H52 119.00 . . . no
C49 C54 H54 108.00 . . . no
C55 C54 H54 108.00 . . . no
C56 C54 H54 108.00 . . . no
C54 C55 H55C 109.00 . . . no
H55B C55 H55C 109.00 . . . no
H55A C55 H55B 109.00 . . . no
H55A C55 H55C 109.00 . . . no
C54 C55 H55A 109.00 . . . no
C54 C55 H55B 109.00 . . . no
C54 C56 H56B 110.00 . . . no
C54 C56 H56C 109.00 . . . no
H56A C56 H56B 109.00 . . . no
H56A C56 H56C 109.00 . . . no
H56B C56 H56C 109.00 . . . no
C54 C56 H56A 109.00 . . . no
C53 C57 H57 108.00 . . . no
C59 C57 H57 108.00 . . . no
C58 C57 H57 108.00 . . . no
H58A C58 H58C 109.00 . . . no
H58B C58 H58C 109.00 . . . no
H58A C58 H58B 109.00 . . . no
C57 C58 H58A 110.00 . . . no
C57 C58 H58C 109.00 . . . no
C57 C58 H58B 110.00 . . . no
C57 C59 H59B 109.00 . . . no
C57 C59 H59C 109.00 . . . no
C57 C59 H59A 109.00 . . . no
H59A C59 H59B 110.00 . . . no
H59A C59 H59C 109.00 . . . no
H59B C59 H59C 109.00 . . . no
N14 C60 H60B 110.00 . . . no
C61 C60 H60A 109.00 . . . no
C61 C60 H60B 110.00 . . . no
N14 C60 H60A 110.00 . . . no
H60A C60 H60B 108.00 . . . no
N20 C62 H62 128.00 . . . no
C61 C62 H62 128.00 . . . no
C66 C65 H65 120.00 . . . no
C64 C65 H65 120.00 . . . no
C67 C66 H66 120.00 . . . no
C65 C66 H66 120.00 . . . no
C66 C67 H67 119.00 . . . no
C68 C67 H67 119.00 . . . no
C71 C69 H69 108.00 . . . no
C64 C69 H69 108.00 . . . no
C70 C69 H69 108.00 . . . no
C69 C70 H70A 109.00 . . . no
C69 C70 H70B 110.00 . . . no
C69 C70 H70C 110.00 . . . no
H70B C70 H70C 109.00 . . . no
H70A C70 H70B 109.00 . . . no
H70A C70 H70C 109.00 . . . no
C69 C71 H71C 109.00 . . . no
H71A C71 H71B 110.00 . . . no
H71A C71 H71C 109.00 . . . no
H71B C71 H71C 109.00 . . . no
C69 C71 H71A 109.00 . . . no
C69 C71 H71B 110.00 . . . no
C68 C72 H72 108.00 . . . no
C73 C72 H72 108.00 . . . no
C74 C72 H72 108.00 . . . no
C72 C73 H73B 110.00 . . . no
C72 C73 H73C 109.00 . . . no
H73A C73 H73B 109.00 . . . no
C72 C73 H73A 109.00 . . . no
H73A C73 H73C 109.00 . . . no
H73B C73 H73C 110.00 . . . no
H74B C74 H74C 109.00 . . . no
H74A C74 H74B 109.00 . . . no
H74A C74 H74C 109.00 . . . no
C72 C74 H74A 109.00 . . . no
C72 C74 H74B 109.00 . . . no
C72 C74 H74C 110.00 . . . no
F19C P4C F20C 179.4(19) . . . yes
F19C P4C F21C 89.5(14) . . . yes
F19C P4C F22C 89.6(14) . . . yes
F19C P4C F23C 88.4(12) . . . yes
F19C P4C F24C 88.4(14) . . . yes
F20C P4C F21C 90.0(14) . . . yes
F20C P4C F22C 90.9(14) . . . yes
F20C P4C F23C 91.9(14) . . . yes
F20C P4C F24C 91.3(14) . . . yes
F21C P4C F22C 178.7(17) . . . yes
F21C P4C F23C 90.1(14) . . . yes
F21C P4C F24C 88.7(16) . . . yes
F22C P4C F23C 88.9(15) . . . yes
F22C P4C F24C 92.3(16) . . . yes
F23C P4C F24C 176.6(16) . . . yes
C76A O1A C77A 111.3(12) . . . yes
C76B O1B C77B 111(6) . . . yes
O1A C76A C75A 107.0(12) . . . yes
O1A C77A C78A 108.7(13) . . . yes
C76A C75A H75B 109.00 . . . no
C76A C75A H75C 109.00 . . . no
H75A C75A H75B 110.00 . . . no
H75A C75A H75C 110.00 . . . no
H75B C75A H75C 109.00 . . . no
C76A C75A H75A 110.00 . . . no
O1A C76A H76A 110.00 . . . no
C75A C76A H76A 110.00 . . . no
C75A C76A H76B 110.00 . . . no
H76A C76A H76B 109.00 . . . no
O1A C76A H76B 110.00 . . . no
O1A C77A H77A 110.00 . . . no
C78A C77A H77A 110.00 . . . no
C78A C77A H77B 110.00 . . . no
O1A C77A H77B 110.00 . . . no
H77A C77A H77B 108.00 . . . no
C77A C78A H78B 109.00 . . . no
C77A C78A H78C 109.00 . . . no
C77A C78A H78A 109.00 . . . no
H78A C78A H78C 109.00 . . . no
H78B C78A H78C 110.00 . . . no
H78A C78A H78B 110.00 . . . no
O1B C76B C75B 107(7) . . . yes
O1B C77B C78B 111(6) . . . yes
C76B C75B H75D 109.00 . . . no
C76B C75B H75E 109.00 . . . no
C76B C75B H75F 110.00 . . . no
H75D C75B H75E 109.00 . . . no
H75D C75B H75F 110.00 . . . no
H75E C75B H75F 110.00 . . . no
O1B C76B H76C 111.00 . . . no
O1B C76B H76D 110.00 . . . no
C75B C76B H76C 111.00 . . . no
C75B C76B H76D 110.00 . . . no
H76C C76B H76D 108.00 . . . no
O1B C77B H77C 109.00 . . . no
O1B C77B H77D 109.00 . . . no
C78B C77B H77C 111.00 . . . no
C78B C77B H77D 110.00 . . . no
H77C C77B H77D 107.00 . . . no
C77B C78B H78D 110.00 . . . no
C77B C78B H78E 110.00 . . . no
C77B C78B H78F 110.00 . . . no
H78D C78B H78E 108.00 . . . no
H78D C78B H78F 109.00 . . . no
H78E C78B H78F 109.00 . . . no

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
N8 Pd1 N5 N6 36.8(4) . . . . no
N8 Pd1 N5 C9 -149.0(3) . . . . no
C1 Pd1 N5 N6 -147.8(4) . . . . no
C1 Pd1 N5 C9 26.4(4) . . . . no
N5 Pd1 N8 N9 -25.0(3) . . . . no
N5 Pd1 N8 C24 160.1(3) . . . . no
C5 Pd1 N8 N9 156.0(3) . . . . no
C5 Pd1 N8 C24 -19.0(4) . . . . no
N5 Pd1 C1 N1 -30.6(4) . . . . no
N5 Pd1 C1 N2 155.3(5) . . . . no
C5 Pd1 C1 N1 149.0(4) . . . . no
C5 Pd1 C1 N2 -25.1(5) . . . . no
N8 Pd1 C5 N3 -161.0(4) . . . . no
N8 Pd1 C5 N4 21.7(4) . . . . no
C1 Pd1 C5 N3 23.6(4) . . . . no
C1 Pd1 C5 N4 -153.8(5) . . . . no
N18 Pd2 C42 N14 27.7(4) . . . . no
C38 Pd2 C42 N13 22.1(4) . . . . no
C38 Pd2 C42 N14 -155.0(4) . . . . no
N15 Pd2 N18 C61 152.2(3) . . . . no
C42 Pd2 N18 N19 146.9(3) . . . . no
N18 Pd2 N15 N16 19.9(4) . . . . no
N18 Pd2 N15 C46 -165.0(4) . . . . no
C38 Pd2 N15 N16 -157.7(4) . . . . no
C38 Pd2 N15 C46 17.4(4) . . . . no
N15 Pd2 N18 N19 -35.8(3) . . . . no
N18 Pd2 C42 N13 -155.3(4) . . . . no
N15 Pd2 C38 N12 158.6(4) . . . . no
C42 Pd2 N18 C61 -25.1(3) . . . . no
N15 Pd2 C38 N11 -17.5(4) . . . . no
C42 Pd2 C38 N11 159.6(4) . . . . no
C42 Pd2 C38 N12 -24.2(4) . . . . no
C1 N1 C2 C3 -0.5(6) . . . . no
C8 N1 C1 N2 175.4(4) . . . . no
C2 N1 C1 Pd1 -174.4(3) . . . . no
C2 N1 C1 N2 0.7(5) . . . . no
C8 N1 C2 C3 -175.1(4) . . . . no
C1 N1 C8 C9 44.1(6) . . . . no
C2 N1 C8 C9 -142.0(5) . . . . no
C8 N1 C1 Pd1 0.3(7) . . . . no
C3 N2 C1 Pd1 174.4(4) . . . . no
C3 N2 C1 N1 -0.7(6) . . . . no
C4 N2 C1 N1 179.1(4) . . . . no
C1 N2 C3 C2 0.4(6) . . . . no
C4 N2 C1 Pd1 -5.9(7) . . . . no
C1 N2 C4 N3 45.3(6) . . . . no
C3 N2 C4 N3 -135.0(5) . . . . no
C4 N2 C3 C2 -179.4(5) . . . . no
C5 N3 C4 N2 -47.1(5) . . . . no
C4 N3 C5 Pd1 8.7(6) . . . . no
C4 N3 C5 N4 -173.5(4) . . . . no
C6 N3 C4 N2 140.5(4) . . . . no
C6 N3 C5 Pd1 -177.8(3) . . . . no
C6 N3 C5 N4 0.0(5) . . . . no
C4 N3 C6 C7 173.6(4) . . . . no
C5 N3 C6 C7 0.2(5) . . . . no
C7 N4 C5 Pd1 177.5(3) . . . . no
C7 N4 C5 N3 -0.2(5) . . . . no
C23 N4 C5 Pd1 5.1(7) . . . . no
C23 N4 C5 N3 -172.7(4) . . . . no
C5 N4 C7 C6 0.4(6) . . . . no
C23 N4 C7 C6 172.9(4) . . . . no
C5 N4 C23 C24 -41.3(6) . . . . no
C7 N4 C23 C24 147.3(4) . . . . no
Pd1 N5 N6 N7 175.7(3) . . . . no
C9 N5 N6 N7 0.8(5) . . . . no
Pd1 N5 C9 C8 6.9(6) . . . . no
N6 N5 C9 C8 -178.2(4) . . . . no
N6 N5 C9 C10 -1.1(5) . . . . no
Pd1 N5 C9 C10 -176.0(3) . . . . no
N5 N6 N7 C11 175.7(4) . . . . no
N5 N6 N7 C10 -0.2(6) . . . . no
N6 N7 C10 C9 -0.4(6) . . . . no
N6 N7 C11 C12 90.3(6) . . . . no
N6 N7 C11 C16 -89.0(6) . . . . no
C11 N7 C10 C9 -175.9(5) . . . . no
C10 N7 C11 C16 86.2(6) . . . . no
C10 N7 C11 C12 -94.5(6) . . . . no
Pd1 N8 N9 N10 -176.0(3) . . . . no
C24 N8 N9 N10 -0.4(4) . . . . no
Pd1 N8 C24 C25 175.2(3) . . . . no
N9 N8 C24 C23 175.1(4) . . . . no
Pd1 N8 C24 C23 -9.3(6) . . . . no
N9 N8 C24 C25 -0.3(5) . . . . no
N8 N9 N10 C26 174.5(4) . . . . no
N8 N9 N10 C25 1.1(5) . . . . no
N9 N10 C26 C31 107.0(6) . . . . no
N9 N10 C25 C24 -1.3(6) . . . . no
C26 N10 C25 C24 -174.3(5) . . . . no
N9 N10 C26 C27 -76.9(6) . . . . no
C25 N10 C26 C27 95.5(7) . . . . no
C25 N10 C26 C31 -80.5(6) . . . . no
N1 C2 C3 N2 0.1(5) . . . . no
N3 C6 C7 N4 -0.4(5) . . . . no
N1 C8 C9 C10 137.1(5) . . . . no
N1 C8 C9 N5 -46.5(6) . . . . no
C8 C9 C10 N7 177.7(5) . . . . no
N5 C9 C10 N7 0.9(5) . . . . no
N7 C11 C12 C17 -0.5(7) . . . . no
C16 C11 C12 C13 0.9(7) . . . . no
C16 C11 C12 C17 178.8(4) . . . . no
N7 C11 C16 C15 177.5(4) . . . . no
N7 C11 C16 C20 -0.6(6) . . . . no
C12 C11 C16 C15 -1.8(7) . . . . no
C12 C11 C16 C20 -179.9(4) . . . . no
N7 C11 C12 C13 -178.4(4) . . . . no
C11 C12 C13 C14 0.6(7) . . . . no
C17 C12 C13 C14 -177.3(5) . . . . no
C11 C12 C17 C19 -94.4(6) . . . . no
C13 C12 C17 C18 -41.0(7) . . . . no
C13 C12 C17 C19 83.5(6) . . . . no
C11 C12 C17 C18 141.2(5) . . . . no
C12 C13 C14 C15 -1.1(8) . . . . no
C13 C14 C15 C16 0.1(8) . . . . no
C14 C15 C16 C11 1.3(7) . . . . no
C14 C15 C16 C20 179.4(5) . . . . no
C11 C16 C20 C21 109.5(5) . . . . no
C11 C16 C20 C22 -124.8(5) . . . . no
C15 C16 C20 C21 -68.6(6) . . . . no
C15 C16 C20 C22 57.2(7) . . . . no
N4 C23 C24 N8 42.6(6) . . . . no
N4 C23 C24 C25 -142.9(5) . . . . no
N8 C24 C25 N10 1.0(5) . . . . no
C23 C24 C25 N10 -174.2(5) . . . . no
N10 C26 C27 C28 -175.9(4) . . . . no
N10 C26 C27 C32A -3.5(15) . . . . no
C31 C26 C27 C28 -0.1(7) . . . . no
C31 C26 C27 C32A 172.3(14) . . . . no
N10 C26 C31 C30 174.7(4) . . . . no
N10 C26 C31 C35 -4.2(7) . . . . no
C27 C26 C31 C35 -179.9(5) . . . . no
C27 C26 C31 C30 -1.1(7) . . . . no
C32A C27 C28 C29 -172.2(14) . . . . no
C26 C27 C32A C33A 137.3(14) . . . . no
C26 C27 C32A C34A -98.9(16) . . . . no
C28 C27 C32A C33A -50.5(19) . . . . no
C28 C27 C32A C34A 73(2) . . . . no
C26 C27 C28 C29 0.6(7) . . . . no
C27 C28 C29 C30 0.2(8) . . . . no
C28 C29 C30 C31 -1.4(8) . . . . no
C29 C30 C31 C35 -179.3(5) . . . . no
C29 C30 C31 C26 1.8(7) . . . . no
C26 C31 C35 C36 -143.1(5) . . . . no
C30 C31 C35 C36 38.1(7) . . . . no
C30 C31 C35 C37 -85.1(6) . . . . no
C26 C31 C35 C37 93.7(6) . . . . no
C39 N11 C38 Pd2 175.7(4) . . . . no
C39 N11 C38 N12 -1.1(5) . . . . no
C45 N11 C38 Pd2 -11.1(7) . . . . no
C45 N11 C38 N12 172.1(4) . . . . no
C38 N11 C39 C40 0.6(6) . . . . no
C45 N11 C39 C40 -172.7(4) . . . . no
C38 N11 C45 C46 45.3(6) . . . . no
C39 N11 C45 C46 -142.3(5) . . . . no
C40 N12 C38 Pd2 -175.6(3) . . . . no
C40 N12 C38 N11 1.3(5) . . . . no
C41 N12 C38 Pd2 -2.5(7) . . . . no
C41 N12 C38 N11 174.4(4) . . . . no
C38 N12 C40 C39 -0.9(5) . . . . no
C41 N12 C40 C39 -174.1(4) . . . . no
C38 N12 C41 N13 39.1(6) . . . . no
C40 N12 C41 N13 -148.8(4) . . . . no
C42 N13 C41 N12 -41.4(6) . . . . no
C43 N13 C41 N12 144.5(4) . . . . no
C41 N13 C42 Pd2 7.1(6) . . . . no
C41 N13 C42 N14 -175.4(4) . . . . no
C43 N13 C42 Pd2 -178.0(3) . . . . no
C43 N13 C42 N14 -0.5(5) . . . . no
C41 N13 C43 C44 175.6(4) . . . . no
C42 N13 C43 C44 0.8(5) . . . . no
C44 N14 C42 Pd2 177.6(3) . . . . no
C44 N14 C42 N13 0.0(5) . . . . no
C60 N14 C42 Pd2 3.0(6) . . . . no
C60 N14 C42 N13 -174.6(4) . . . . no
C42 N14 C44 C43 0.5(5) . . . . no
C60 N14 C44 C43 175.1(4) . . . . no
C42 N14 C60 C61 -45.5(5) . . . . no
C44 N14 C60 C61 140.7(4) . . . . no
Pd2 N15 N16 N17 176.0(3) . . . . no
C46 N15 N16 N17 0.3(5) . . . . no
Pd2 N15 C46 C45 10.4(6) . . . . no
Pd2 N15 C46 C47 -175.5(3) . . . . no
N16 N15 C46 C45 -174.0(4) . . . . no
N16 N15 C46 C47 0.2(5) . . . . no
N15 N16 N17 C47 -0.7(5) . . . . no
N15 N16 N17 C48 -177.6(4) . . . . no
N16 N17 C47 C46 0.8(5) . . . . no
C48 N17 C47 C46 177.2(4) . . . . no
N16 N17 C48 C49 -110.7(5) . . . . no
N16 N17 C48 C53 66.9(6) . . . . no
C47 N17 C48 C49 73.1(7) . . . . no
C47 N17 C48 C53 -109.3(6) . . . . no
Pd2 N18 N19 N20 -173.4(3) . . . . no
C61 N18 N19 N20 -0.3(4) . . . . no
Pd2 N18 C61 C60 -7.7(5) . . . . no
Pd2 N18 C61 C62 173.0(3) . . . . no
N19 N18 C61 C60 179.5(4) . . . . no
N19 N18 C61 C62 0.2(5) . . . . no
N18 N19 N20 C62 0.3(5) . . . . no
N18 N19 N20 C63 -177.7(4) . . . . no
N19 N20 C62 C61 -0.2(5) . . . . no
C63 N20 C62 C61 177.5(4) . . . . no
N19 N20 C63 C64 93.3(6) . . . . no
N19 N20 C63 C68 -83.8(6) . . . . no
C62 N20 C63 C64 -84.2(6) . . . . no
C62 N20 C63 C68 98.6(7) . . . . no
N11 C39 C40 N12 0.2(6) . . . . no
N13 C43 C44 N14 -0.8(5) . . . . no
N11 C45 C46 N15 -43.8(6) . . . . no
N11 C45 C46 C47 143.5(5) . . . . no
N15 C46 C47 N17 -0.6(5) . . . . no
C45 C46 C47 N17 173.0(5) . . . . no
N17 C48 C49 C50 177.6(5) . . . . no
N17 C48 C49 C54 -3.5(8) . . . . no
C53 C48 C49 C50 0.2(8) . . . . no
C53 C48 C49 C54 179.1(5) . . . . no
N17 C48 C53 C52 -175.4(5) . . . . no
N17 C48 C53 C57 9.2(7) . . . . no
C49 C48 C53 C52 2.0(8) . . . . no
C49 C48 C53 C57 -173.4(5) . . . . no
C48 C49 C50 C51 -2.1(9) . . . . no
C54 C49 C50 C51 179.0(6) . . . . no
C48 C49 C54 C55 143.4(5) . . . . no
C48 C49 C54 C56 -93.5(6) . . . . no
C50 C49 C54 C55 -37.8(7) . . . . no
C50 C49 C54 C56 85.4(6) . . . . no
C49 C50 C51 C52 1.7(10) . . . . no
C50 C51 C52 C53 0.7(10) . . . . no
C51 C52 C53 C48 -2.4(8) . . . . no
C51 C52 C53 C57 173.0(5) . . . . no
C48 C53 C57 C58 -155.9(5) . . . . no
C48 C53 C57 C59 81.5(6) . . . . no
C52 C53 C57 C58 29.0(7) . . . . no
C52 C53 C57 C59 -93.6(6) . . . . no
N14 C60 C61 N18 46.4(5) . . . . no
N14 C60 C61 C62 -134.5(5) . . . . no
N18 C61 C62 N20 0.0(5) . . . . no
C60 C61 C62 N20 -179.2(4) . . . . no
N20 C63 C64 C65 178.8(5) . . . . no
N20 C63 C64 C69 -8.3(8) . . . . no
C68 C63 C64 C65 -4.3(10) . . . . no
C68 C63 C64 C69 168.6(6) . . . . no
N20 C63 C68 C67 179.5(6) . . . . no
N20 C63 C68 C72 4.5(8) . . . . no
C64 C63 C68 C67 2.6(10) . . . . no
C64 C63 C68 C72 -172.4(6) . . . . no
C63 C64 C65 C66 2.5(10) . . . . no
C69 C64 C65 C66 -170.4(6) . . . . no
C63 C64 C69 C70 -88.5(6) . . . . no
C63 C64 C69 C71 147.2(6) . . . . no
C65 C64 C69 C70 84.0(8) . . . . no
C65 C64 C69 C71 -40.3(8) . . . . no
C64 C65 C66 C67 0.7(11) . . . . no
C65 C66 C67 C68 -2.5(12) . . . . no
C66 C67 C68 C63 0.9(10) . . . . no
C66 C67 C68 C72 175.9(7) . . . . no
C63 C68 C72 C73 -148.4(6) . . . . no
C63 C68 C72 C74 88.5(7) . . . . no
C67 C68 C72 C73 37.0(8) . . . . no
C67 C68 C72 C74 -86.1(7) . . . . no
C77A O1A C76A C75A -176.3(12) . . . . no
C76A O1A C77A C78A -176.5(13) . . . . no

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
C4 H4AB F12 0.9900 2.5000 3.117(5) 120.00 . yes
C2 H2 F23A 0.9500 2.5200 3.380(18) 151.00 1_445 yes
C2 H2 F23B 0.9500 2.4500 3.392(11) 172.00 1_445 yes
C2 H2 F23C 0.9500 2.5200 3.30(2) 139.00 1_445 yes
C8 H8AB F4 0.9900 2.3900 2.964(5) 116.00 . yes
C4 H4A F16 0.9900 2.4400 3.334(5) 151.00 2_667 yes
C4 H4A F18 0.9900 2.3900 3.215(5) 140.00 2_667 yes
C7 H7 F19A 0.9500 2.3700 3.242(18) 152.00 2_667 yes
C7 H7 F19B 0.9500 2.3600 3.192(12) 145.00 2_667 yes
C7 H7 F19C 0.9500 2.3600 3.24(2) 154.00 2_667 yes
C7 H7 F22A 0.9500 2.5000 3.375(14) 153.00 2_667 yes
C7 H7 F22B 0.9500 2.4500 3.292(11) 148.00 2_667 yes
C7 H7 F23C 0.9500 2.3400 3.12(2) 139.00 2_667 yes
C8 H8A F15 0.9900 2.3900 3.190(6) 138.00 1_445 yes
C10 H10 F2 0.9500 2.3900 3.265(5) 153.00 . yes
C17 H17 N7 1.0000 2.4400 2.888(8) 106.00 . yes
C20 H20 N7 1.0000 2.3600 2.864(8) 111.00 . yes
C23 H23A F24A 0.9900 2.3800 3.316(19) 158.00 1_455 yes
C23 H23A F24C 0.9900 2.2500 3.15(2) 151.00 1_455 yes
C23 H23B F17 0.9900 2.3700 3.119(5) 132.00 1_445 yes
C25 H25 F20B 0.9500 2.3200 3.061(14) 134.00 1_455 yes
C25 H25 F21A 0.9500 2.4900 3.434(19) 170.00 1_455 yes
C25 H25 F21B 0.9500 2.3200 3.223(14) 158.00 1_455 yes
C25 H25 F24C 0.9500 2.4800 3.15(3) 127.00 1_455 yes
C32A H32A N9 1.0000 2.5600 3.30(2) 130.00 . yes
C32A H32A N10 1.0000 2.4000 2.87(2) 108.00 . yes
C33A H33B F11 0.9800 2.5300 3.355(15) 142.00 . yes
C35 H35 N10 1.0000 2.5200 2.917(8) 104.00 . yes
C39 H39 F23A 0.9500 2.4300 2.983(18) 117.00 . yes
C39 H39 F23B 0.9500 2.3800 3.154(12) 139.00 . yes
C41 H41A F18 0.9900 2.2300 2.995(5) 133.00 . yes
C41 H41B F9 0.9900 2.2900 3.213(5) 154.00 2_667 yes
C41 H41B F12 0.9900 2.4900 3.161(5) 125.00 2_667 yes
C43 H43 F7 0.9500 2.4700 3.258(6) 140.00 2_667 yes
C43 H43 F9 0.9500 2.5000 3.220(6) 133.00 2_667 yes
C44 H44 F22B 0.9500 2.4900 3.371(12) 155.00 2_667 yes
C45 H45A F11 0.9900 2.5400 3.296(6) 133.00 . yes
C45 H45B F1 0.9900 2.3800 3.298(6) 154.00 1_665 yes
C45 H45B F4 0.9900 2.4800 3.311(6) 142.00 1_665 yes
C47 H47 F4 0.9500 2.3000 3.007(6) 130.00 1_665 yes
C54 H54 N17 1.0000 2.4900 2.917(6) 106.00 . yes
C57 H57 N16 1.0000 2.4100 3.140(6) 129.00 . yes
C57 H57 N17 1.0000 2.5000 2.875(6) 102.00 . yes
C62 H62 F19A 0.9500 2.3200 3.127(17) 142.00 1_455 yes
C62 H62 F19B 0.9500 2.4000 3.250(12) 148.00 1_455 yes
C62 H62 F19C 0.9500 2.5500 3.29(2) 135.00 1_455 yes
C69 H69 N20 1.0000 2.4000 2.845(6) 106.00 . yes
C72 H72 N20 1.0000 2.4700 2.885(7) 104.00 . yes
C74 H74A N19 0.9800 2.6200 3.353(7) 132.00 . yes

# Loop Mechanism for Extra Tables(s)

#loop_
#_publ_manuscript_incl_extra_item
#'_geom_extra_tableA_col_1'
#'_geom_extra_tableA_col_2'
#'_geom_extra_tableA_col_3'
#'_geom_extra_table_head_A'
#'_geom_table_footnote_A'
#'_geom_extra_tableB_col_1'
#'_geom_extra_tableB_col_2'
#'_geom_extra_tableB_col_3'
#'_geom_extra_table_head_B'
#'_geom_table_footnote_B'


#
#loop_
#_geom_extra_tableA_col_1
#_geom_extra_tableA_col_2
#_geom_extra_tableA_col_3
# ? ? ?


#
#loop_
#_geom_extra_tableB_col_1
#_geom_extra_tableB_col_2
#_geom_extra_tableB_col_3
# ? ? ?


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;

