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

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

data_C25
_database_code_depnum_ccdc_archive 'CCDC 1568393'
_audit_update_record             
;
2017-08-11 deposited with the CCDC.
2018-07-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            work
_chemical_formula_moiety         'C32 H12 F24 B, C40 H60 N2 O P Pd'
_chemical_formula_sum            'C72 H72 B F24 N2 O P Pd'
_chemical_compound_source        synthesis
_exptl_crystal_recrystallization_method 'dichloromethane, diethylether'
_chemical_melting_point          ?

_exptl_crystal_description       blocks
_exptl_crystal_colour            yellow

_diffrn_ambient_temperature      100(2)
_diffrn_ambient_pressure         101.3
_chemical_formula_weight         1585.50

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_int_tables_number      2
_chemical_absolute_configuration .

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.0762(10)
_cell_length_b                   18.3919(19)
_cell_length_c                   19.844(2)
_cell_angle_alpha                101.1490(10)
_cell_angle_beta                 92.5220(10)
_cell_angle_gamma                92.5920(10)
_cell_volume                     3599.1(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9903
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      28.30
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1616
_exptl_absorpt_coefficient_mu    0.387
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9198
_exptl_absorpt_correction_T_max  0.9443
_exptl_absorpt_process_details   'symmetry-related measurements'

_exptl_special_details           
;
 ?
;
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'bruker SMART APEX'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            42879
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_av_sigmaI/netI    0.0366
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.13
_diffrn_reflns_theta_max         28.48
_reflns_number_total             16630
_reflns_number_gt                14601
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) 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     
'calc w=1/[σ²(Fo²)+(0.0381P)²+4.0033P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         16630
_refine_ls_number_parameters     931
_refine_ls_number_restraints     1009
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0383
_refine_ls_wR_factor_ref         0.0942
_refine_ls_wR_factor_gt          0.0902
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.516648(15) 0.656936(8) 0.745256(7) 0.01096(4) Uani 1 1 d U . .
N1 N 0.63197(17) 0.61049(9) 0.81510(8) 0.0128(3) Uani 1 1 d U . .
C1 C 0.58725(19) 0.57269(11) 0.67959(10) 0.0128(4) Uani 1 1 d U . .
N2 N 0.43837(18) 0.72849(10) 0.82835(9) 0.0180(4) Uani 1 1 d U . .
P1 P 0.43399(5) 0.72288(3) 0.66632(3) 0.01147(10) Uani 1 1 d U . .
C66 C -0.02191(19) 0.82295(11) 0.35621(10) 0.0136(4) Uani 1 1 d U . .
H66 H -0.0409 0.7712 0.3525 0.016 Uiso 1 1 calc R . .
C14 C 0.7591(2) 0.68838(11) 0.91319(10) 0.0163(4) Uani 1 1 d U . .
C29 C 0.25636(19) 0.70199(11) 0.63846(10) 0.0138(4) Uani 1 1 d U . .
H29 H 0.2296 0.7389 0.6102 0.017 Uiso 1 1 calc R . .
C65 C -0.07468(18) 0.85782(11) 0.30542(10) 0.0123(4) Uani 1 1 d U . .
C68 C 0.0898(2) 0.93668(12) 0.41974(11) 0.0179(4) Uani 1 1 d U . .
H68 H 0.1445 0.9627 0.4578 0.022 Uiso 1 1 calc R . .
C46 C -0.43853(19) 0.78339(11) 0.22880(10) 0.0137(4) Uani 1 1 d U . .
H46 H -0.4211 0.7487 0.1885 0.016 Uiso 1 1 calc R . .
C42 C -0.36377(19) 0.87222(11) 0.32789(10) 0.0135(4) Uani 1 1 d U . .
H42 H -0.2944 0.9003 0.3568 0.016 Uiso 1 1 calc R . .
C23 C 0.52401(19) 0.71603(11) 0.58661(10) 0.0138(4) Uani 1 1 d U . .
H23 H 0.5092 0.6629 0.5630 0.017 Uiso 1 1 calc R . .
C45 C -0.5695(2) 0.79195(11) 0.24665(11) 0.0157(4) Uani 1 1 d U . .
C8 C 0.7022(2) 0.55809(11) 0.78593(10) 0.0142(4) Uani 1 1 d U . .
H8 H 0.7659 0.5364 0.8116 0.017 Uiso 1 1 calc R . .
C30 C 0.1676(2) 0.71009(13) 0.70018(11) 0.0218(5) Uani 1 1 d U . .
H30A H 0.1944 0.6754 0.7301 0.026 Uiso 1 1 calc R . .
H30B H 0.1800 0.7612 0.7275 0.026 Uiso 1 1 calc R . .
C18 C 0.4322(2) 0.56905(12) 0.89920(11) 0.0180(4) Uani 1 1 d U . .
H18 H 0.4094 0.5783 0.8521 0.022 Uiso 1 1 calc R . .
C33 C 0.0842(2) 0.60747(13) 0.57049(13) 0.0259(5) Uani 1 1 d U . .
H33A H 0.0567 0.6415 0.5401 0.031 Uiso 1 1 calc R . .
H33B H 0.0715 0.5560 0.5439 0.031 Uiso 1 1 calc R . .
C10 C 0.5489(2) 0.62209(11) 0.92976(10) 0.0147(4) Uani 1 1 d U . .
C67 C 0.0577(2) 0.86130(12) 0.41222(10) 0.0163(4) Uani 1 1 d U . .
C40 C 0.3776(2) 0.87832(12) 0.67818(12) 0.0236(5) Uani 1 1 d U . .
H40A H 0.4321 0.8870 0.6399 0.028 Uiso 1 1 calc R . .
H40B H 0.2872 0.8603 0.6589 0.028 Uiso 1 1 calc R . .
C34 C 0.2316(2) 0.62428(12) 0.59342(11) 0.0188(4) Uani 1 1 d U . .
H34A H 0.2849 0.6206 0.5523 0.023 Uiso 1 1 calc R . .
H34B H 0.2614 0.5867 0.6196 0.023 Uiso 1 1 calc R . .
C41 C -0.33114(19) 0.82408(10) 0.26801(10) 0.0122(4) Uani 1 1 d U . .
C9 C 0.6497(2) 0.63961(10) 0.88771(10) 0.0129(4) Uani 1 1 d U . .
C21 C 0.4005(2) 0.75879(11) 0.87884(11) 0.0194(4) Uani 1 1 d U . .
C44 C -0.5996(2) 0.84051(12) 0.30572(11) 0.0181(4) Uani 1 1 d U . .
H44 H -0.6891 0.8465 0.3180 0.022 Uiso 1 1 calc R . .
C11 C 0.5628(2) 0.65353(11) 0.99971(10) 0.0179(4) Uani 1 1 d U . .
H11 H 0.4963 0.6428 1.0294 0.022 Uiso 1 1 calc R . .
C19 C 0.4705(3) 0.48808(12) 0.89135(12) 0.0261(5) Uani 1 1 d U . .
H19A H 0.5460 0.4800 0.8618 0.039 Uiso 1 1 calc R . .
H19B H 0.3946 0.4549 0.8705 0.039 Uiso 1 1 calc R . .
H19C H 0.4954 0.4777 0.9367 0.039 Uiso 1 1 calc R . .
F19 F 0.20844(14) 0.77416(8) 0.43580(7) 0.0343(3) Uani 1 1 d DU . .
O1 O 0.82499(15) 0.43712(8) 0.71429(8) 0.0210(3) Uani 1 1 d U . .
C54 C -0.08008(19) 0.69493(11) 0.16748(10) 0.0144(4) Uani 1 1 d U . .
H54 H -0.0436 0.7258 0.1389 0.017 Uiso 1 1 calc R . .
C57 C -0.16160(19) 0.85585(10) 0.17588(10) 0.0120(4) Uani 1 1 d U . .
C69 C 0.0391(2) 0.97269(11) 0.36957(11) 0.0175(4) Uani 1 1 d U C .
C70 C -0.0412(2) 0.93419(11) 0.31396(10) 0.0154(4) Uani 1 1 d U . .
H70 H -0.0744 0.9605 0.2806 0.018 Uiso 1 1 calc R . .
C49 C -0.15404(19) 0.72692(11) 0.22234(10) 0.0121(4) Uani 1 1 d U . .
C3 C 0.6060(2) 0.47957(12) 0.57683(11) 0.0210(5) Uani 1 1 d U . .
H3 H 0.5787 0.4607 0.5300 0.025 Uiso 1 1 calc R . .
C12 C 0.6725(2) 0.70032(12) 1.02654(11) 0.0199(4) Uani 1 1 d U . .
H12 H 0.6812 0.7205 1.0745 0.024 Uiso 1 1 calc R . .
C5 C 0.7376(2) 0.46976(11) 0.67705(10) 0.0154(4) Uani 1 1 d U . .
C36 C 0.5800(2) 0.84804(12) 0.74457(12) 0.0222(5) Uani 1 1 d U . .
H36A H 0.6192 0.8102 0.7675 0.027 Uiso 1 1 calc R . .
H36B H 0.6379 0.8562 0.7074 0.027 Uiso 1 1 calc R . .
C6 C 0.68045(19) 0.53364(11) 0.71266(10) 0.0132(4) Uani 1 1 d U . .
C13 C 0.7690(2) 0.71763(12) 0.98400(11) 0.0200(4) Uani 1 1 d U . .
H13 H 0.8432 0.7499 1.0030 0.024 Uiso 1 1 calc R . .
C2 C 0.5486(2) 0.54269(11) 0.61153(10) 0.0174(4) Uani 1 1 d U . .
H2 H 0.4823 0.5654 0.5884 0.021 Uiso 1 1 calc R . .
C39 C 0.3704(3) 0.95095(12) 0.73078(13) 0.0286(5) Uani 1 1 d U . .
H39A H 0.3326 0.9890 0.7076 0.034 Uiso 1 1 calc R . .
H39B H 0.3104 0.9427 0.7671 0.034 Uiso 1 1 calc R . .
C62 C -0.0342(2) 0.87050(11) 0.15388(11) 0.0158(4) Uani 1 1 d U . .
H62 H 0.0412 0.8561 0.1775 0.019 Uiso 1 1 calc R . .
C25 C 0.5399(2) 0.73514(13) 0.46544(11) 0.0226(5) Uani 1 1 d U . .
H25A H 0.5134 0.6823 0.4468 0.027 Uiso 1 1 calc R . .
H25B H 0.5089 0.7647 0.4317 0.027 Uiso 1 1 calc R . .
B1 B -0.1795(2) 0.81587(12) 0.24231(11) 0.0109(4) Uani 1 1 d U . .
C43 C -0.4946(2) 0.88023(11) 0.34648(11) 0.0172(4) Uani 1 1 d U B .
C4 C 0.7013(2) 0.44349(12) 0.60794(11) 0.0193(4) Uani 1 1 d U . .
H4 H 0.7412 0.4016 0.5827 0.023 Uiso 1 1 calc R . .
C35 C 0.4400(2) 0.81999(11) 0.71372(10) 0.0154(4) Uani 1 1 d U . .
H35 H 0.3855 0.8186 0.7544 0.019 Uiso 1 1 calc R . .
C20 C 0.3075(2) 0.58067(14) 0.94059(13) 0.0283(5) Uani 1 1 d U . .
H20A H 0.3230 0.5658 0.9850 0.042 Uiso 1 1 calc R . .
H20B H 0.2322 0.5505 0.9149 0.042 Uiso 1 1 calc R . .
H20C H 0.2873 0.6332 0.9483 0.042 Uiso 1 1 calc R . .
C31 C 0.0208(2) 0.69371(14) 0.67652(12) 0.0264(5) Uani 1 1 d U . .
H31A H -0.0336 0.6976 0.7173 0.032 Uiso 1 1 calc R . .
H31B H -0.0079 0.7311 0.6500 0.032 Uiso 1 1 calc R . .
C28 C 0.6751(2) 0.72791(15) 0.59845(12) 0.0267(5) Uani 1 1 d U . .
H28A H 0.7070 0.6991 0.6327 0.032 Uiso 1 1 calc R . .
H28B H 0.6992 0.7811 0.6166 0.032 Uiso 1 1 calc R . .
C38 C 0.5068(3) 0.97911(12) 0.76357(13) 0.0281(5) Uani 1 1 d U . .
H38A H 0.4978 1.0244 0.7989 0.034 Uiso 1 1 calc R . .
H38B H 0.5640 0.9926 0.7280 0.034 Uiso 1 1 calc R . .
C15 C 0.8645(2) 0.71027(13) 0.86717(11) 0.0224(5) Uani 1 1 d U . .
H15 H 0.8313 0.6917 0.8184 0.027 Uiso 1 1 calc R . .
C24 C 0.4737(2) 0.76036(15) 0.53347(12) 0.0270(5) Uani 1 1 d U . .
H24A H 0.3759 0.7524 0.5260 0.032 Uiso 1 1 calc R . .
H24B H 0.4950 0.8140 0.5508 0.032 Uiso 1 1 calc R . .
F1 F -0.67095(14) 0.67374(7) 0.20045(9) 0.0363(4) Uani 1 1 d DU . .
F2 F -0.79873(12) 0.76483(8) 0.21722(8) 0.0328(3) Uani 1 1 d DU . .
F25 F -0.06026(16) 0.56604(9) 0.03563(7) 0.0427(4) Uani 1 1 d DU . .
F17 F 0.16952(14) 0.86133(8) 0.52007(6) 0.0279(3) Uani 1 1 d DU . .
F14 F -0.02527(14) 1.09044(7) 0.35345(8) 0.0343(3) Uani 1 1 d DU C .
F18 F 0.02135(15) 0.77357(9) 0.48276(8) 0.0437(4) Uani 1 1 d DU . .
F27 F -0.59537(17) 0.90124(8) 0.45274(8) 0.0416(4) Uani 1 1 d DU B .
F13 F 0.17330(16) 1.06229(8) 0.33080(10) 0.0478(5) Uani 1 1 d DU C .
F3 F -0.66608(15) 0.75303(10) 0.13448(7) 0.0426(4) Uani 1 1 d DU . .
C58 C -0.26778(19) 0.87880(10) 0.13856(10) 0.0130(4) Uani 1 1 d U . .
H58 H -0.3559 0.8704 0.1516 0.016 Uiso 1 1 calc R . .
F26 F -0.5955(2) 0.98857(9) 0.39856(9) 0.0582(6) Uani 1 1 d DU B .
F10 F 0.1363(5) 0.8971(2) 0.01135(11) 0.0456(4) Uani 0.596(4) 1 d PDU A 1
C50 C -0.2078(2) 0.67749(11) 0.26121(10) 0.0155(4) Uani 1 1 d U . .
H50 H -0.2607 0.6963 0.2985 0.019 Uiso 1 1 calc R . .
C7 C 0.8618(2) 0.36440(12) 0.68293(12) 0.0232(5) Uani 1 1 d U . .
H7A H 0.7815 0.3331 0.6657 0.035 Uiso 1 1 calc R . .
H7B H 0.9108 0.3424 0.7170 0.035 Uiso 1 1 calc R . .
H7C H 0.9183 0.3680 0.6446 0.035 Uiso 1 1 calc R . .
F24 F 0.10701(18) 0.63766(10) 0.07601(10) 0.0568(5) Uani 1 1 d DU . .
C51 C -0.1861(2) 0.60190(12) 0.24699(12) 0.0203(4) Uani 1 1 d U . .
C60 C -0.1216(2) 0.92716(12) 0.06227(11) 0.0187(4) Uani 1 1 d U . .
H60 H -0.1082 0.9507 0.0243 0.022 Uiso 1 1 calc R . .
C53 C -0.0579(2) 0.61937(12) 0.15316(11) 0.0187(4) Uani 1 1 d U . .
C47 C -0.52325(17) 0.93293(10) 0.41066(10) 0.0258(5) Uani 1 1 d DU . .
C32 C -0.0028(2) 0.61655(14) 0.63210(13) 0.0274(5) Uani 1 1 d U . .
H32A H -0.0976 0.6085 0.6158 0.033 Uiso 1 1 calc R . .
H32B H 0.0179 0.5788 0.6599 0.033 Uiso 1 1 calc R . .
C52 C -0.1103(2) 0.57198(12) 0.19295(12) 0.0224(5) Uani 1 1 d U . .
H52 H -0.0946 0.5205 0.1834 0.027 Uiso 1 1 calc R . .
C71 C 0.11379(16) 0.81836(10) 0.46277(9) 0.0229(5) Uani 1 1 d DU . .
C48 C -0.67618(17) 0.74629(10) 0.20005(9) 0.0235(5) Uani 1 1 d DU . .
C56 C 0.01869(18) 0.58828(10) 0.09233(10) 0.0280(5) Uani 1 1 d DU . .
C37 C 0.5730(3) 0.92077(13) 0.79678(13) 0.0303(5) Uani 1 1 d U . .
H37A H 0.5217 0.9116 0.8360 0.036 Uiso 1 1 calc R . .
H37B H 0.6640 0.9394 0.8147 0.036 Uiso 1 1 calc R . .
C26 C 0.6903(2) 0.74448(14) 0.47548(12) 0.0269(5) Uani 1 1 d U . .
H26A H 0.7174 0.7979 0.4897 0.032 Uiso 1 1 calc R . .
H26B H 0.7307 0.7254 0.4314 0.032 Uiso 1 1 calc R . .
C72 C 0.07618(17) 1.05324(11) 0.37274(9) 0.0261(5) Uani 1 1 d DU . .
C17 C 0.8889(3) 0.79434(14) 0.87738(14) 0.0348(6) Uani 1 1 d U . .
H17A H 0.8043 0.8172 0.8717 0.052 Uiso 1 1 calc R . .
H17B H 0.9497 0.8061 0.8433 0.052 Uiso 1 1 calc R . .
H17C H 0.9286 0.8136 0.9237 0.052 Uiso 1 1 calc R . .
C55 C -0.2454(2) 0.55361(10) 0.29174(10) 0.0332(6) Uani 1 1 d DU . .
C64 C 0.1224(2) 0.92325(10) 0.07804(9) 0.0332(6) Uani 1 1 d DU . .
F12 F 0.2190(2) 0.9104(2) 0.12218(15) 0.0456(4) Uani 0.596(4) 1 d PDU A 1
C27 C 0.7413(2) 0.70258(18) 0.53025(13) 0.0356(6) Uani 1 1 d U . .
H27A H 0.8389 0.7116 0.5377 0.043 Uiso 1 1 calc R . .
H27B H 0.7219 0.6486 0.5139 0.043 Uiso 1 1 calc R . .
C61 C -0.0150(2) 0.90542(12) 0.09859(11) 0.0198(4) Uani 1 1 d U A .
C16 C 0.9942(3) 0.67297(17) 0.87844(16) 0.0395(7) Uani 1 1 d U . .
H16A H 1.0273 0.6887 0.9265 0.059 Uiso 1 1 calc R . .
H16B H 1.0606 0.6874 0.8482 0.059 Uiso 1 1 calc R . .
H16C H 0.9777 0.6189 0.8679 0.059 Uiso 1 1 calc R . .
C59 C -0.2485(2) 0.91353(11) 0.08294(10) 0.0157(4) Uani 1 1 d U . .
F4 F -0.48183(12) 0.91680(8) 0.06465(7) 0.0285(3) Uani 1 1 d DU . .
F5 F -0.36441(16) 0.91170(11) -0.02329(7) 0.0471(5) Uani 1 1 d DU . .
F6 F -0.36295(16) 1.01189(8) 0.05216(10) 0.0498(5) Uani 1 1 d DU . .
F21 F -0.2450(2) 0.48136(7) 0.26473(9) 0.0523(5) Uani 1 1 d DU . .
F23 F 0.0854(2) 0.52954(10) 0.10112(8) 0.0591(6) Uani 1 1 d DU . .
F7 F 0.1421(4) 0.99770(12) 0.0921(3) 0.0456(4) Uani 0.596(4) 1 d PDU A 1
F20 F -0.1807(2) 0.56254(10) 0.35313(8) 0.0604(6) Uani 1 1 d DU . .
C63 C -0.36399(18) 0.93801(9) 0.04441(9) 0.0232(5) Uani 1 1 d DU . .
F22 F -0.37163(19) 0.56736(12) 0.30385(14) 0.0803(8) Uani 1 1 d DU . .
C22 C 0.3506(3) 0.79739(14) 0.94302(13) 0.0336(6) Uani 1 1 d U . .
H22A H 0.3599 0.8511 0.9452 0.050 Uiso 1 1 calc R . .
H22B H 0.4018 0.7847 0.9819 0.050 Uiso 1 1 calc R . .
H22C H 0.2566 0.7824 0.9452 0.050 Uiso 1 1 calc R . .
F11 F 0.2104(3) 0.8753(2) 0.0923(3) 0.0456(4) Uani 0.404(4) 1 d PDU A 2
F8 F 0.1661(6) 0.99403(15) 0.0839(4) 0.0456(4) Uani 0.404(4) 1 d PDU A 2
F9 F 0.1303(7) 0.9163(3) 0.00965(13) 0.0456(4) Uani 0.404(4) 1 d PDU A 2
F29 F -0.4219(9) 0.9831(5) 0.4297(6) 0.0416(4) Uani 0.185(12) 1 d PDU B 2
F28 F -0.4142(2) 0.9589(4) 0.4499(2) 0.075(2) Uani 0.815(12) 1 d PDU B 1
F16 F 0.162(7) 1.081(3) 0.425(3) 0.0431(11) Uani 0.06(3) 1 d PDU C 1
F15 F 0.1171(8) 1.08910(17) 0.43605(17) 0.0431(11) Uani 0.94(3) 1 d PDU C 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 C1 2.0013(19) . ?
Pd1 N1 2.0993(16) . ?
Pd1 N2 2.1076(18) . ?
Pd1 P1 2.3085(5) . ?
N1 C8 1.283(2) . ?
N1 C9 1.437(2) . ?
C1 C2 1.388(3) . ?
C1 C6 1.420(3) . ?
N2 C21 1.139(3) . ?
P1 C23 1.844(2) . ?
P1 C35 1.848(2) . ?
P1 C29 1.851(2) . ?
C66 C65 1.394(3) . ?
C66 C67 1.394(3) . ?
C66 H66 0.9500 . ?
C14 C9 1.400(3) . ?
C14 C13 1.401(3) . ?
C14 C15 1.521(3) . ?
C29 C34 1.536(3) . ?
C29 C30 1.536(3) . ?
C29 H29 1.0000 . ?
C65 C70 1.406(3) . ?
C65 B1 1.648(3) . ?
C68 C67 1.387(3) . ?
C68 C69 1.390(3) . ?
C68 H68 0.9500 . ?
C46 C45 1.389(3) . ?
C46 C41 1.401(3) . ?
C46 H46 0.9500 . ?
C42 C43 1.391(3) . ?
C42 C41 1.399(3) . ?
C42 H42 0.9500 . ?
C23 C28 1.530(3) . ?
C23 C24 1.535(3) . ?
C23 H23 1.0000 . ?
C45 C44 1.384(3) . ?
C45 C48 1.499(3) . ?
C8 C6 1.440(3) . ?
C8 H8 0.9500 . ?
C30 C31 1.531(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C18 C10 1.519(3) . ?
C18 C20 1.532(3) . ?
C18 C19 1.536(3) . ?
C18 H18 1.0000 . ?
C33 C32 1.523(3) . ?
C33 C34 1.534(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C10 C11 1.395(3) . ?
C10 C9 1.408(3) . ?
C67 C71 1.499(3) . ?
C40 C39 1.535(3) . ?
C40 C35 1.535(3) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C41 B1 1.636(3) . ?
C21 C22 1.455(3) . ?
C44 C43 1.391(3) . ?
C44 H44 0.9500 . ?
C11 C12 1.390(3) . ?
C11 H11 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
F19 C71 1.3431(16) . ?
O1 C5 1.358(2) . ?
O1 C7 1.434(2) . ?
C54 C53 1.394(3) . ?
C54 C49 1.396(3) . ?
C54 H54 0.9500 . ?
C57 C58 1.401(3) . ?
C57 C62 1.405(3) . ?
C57 B1 1.642(3) . ?
C69 C70 1.393(3) . ?
C69 C72 1.500(3) . ?
C70 H70 0.9500 . ?
C49 C50 1.406(3) . ?
C49 B1 1.642(3) . ?
C3 C4 1.381(3) . ?
C3 C2 1.394(3) . ?
C3 H3 0.9500 . ?
C12 C13 1.381(3) . ?
C12 H12 0.9500 . ?
C5 C4 1.390(3) . ?
C5 C6 1.410(3) . ?
C36 C37 1.532(3) . ?
C36 C35 1.538(3) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C13 H13 0.9500 . ?
C2 H2 0.9500 . ?
C39 C38 1.519(4) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C62 C61 1.391(3) . ?
C62 H62 0.9500 . ?
C25 C26 1.518(3) . ?
C25 C24 1.532(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C43 C47 1.492(3) . ?
C4 H4 0.9500 . ?
C35 H35 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C31 C32 1.521(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C28 C27 1.535(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C38 C37 1.526(3) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C15 C17 1.527(3) . ?
C15 C16 1.531(3) . ?
C15 H15 1.0000 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
F1 C48 1.3393(16) . ?
F2 C48 1.3370(16) . ?
F25 C56 1.3341(16) . ?
F17 C71 1.3374(15) . ?
F14 C72 1.3379(16) . ?
F18 C71 1.3390(16) . ?
F27 C47 1.3298(16) . ?
F13 C72 1.3374(16) . ?
F3 C48 1.3386(16) . ?
C58 C59 1.394(3) . ?
C58 H58 0.9500 . ?
F26 C47 1.3347(16) . ?
F10 C64 1.3336(18) . ?
C50 C51 1.393(3) . ?
C50 H50 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
F24 C56 1.3369(17) . ?
C51 C52 1.385(3) . ?
C51 C55 1.496(3) . ?
C60 C61 1.384(3) . ?
C60 C59 1.388(3) . ?
C60 H60 0.9500 . ?
C53 C52 1.387(3) . ?
C53 C56 1.495(3) . ?
C47 F28 1.3323(17) . ?
C47 F29 1.335(2) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C52 H52 0.9500 . ?
C56 F23 1.3335(16) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C26 C27 1.533(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C72 F16 1.336(2) . ?
C72 F15 1.3390(17) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C55 F22 1.3315(17) . ?
C55 F21 1.3336(16) . ?
C55 F20 1.3336(17) . ?
C64 F8 1.3368(19) . ?
C64 F11 1.3370(19) . ?
C64 F12 1.3402(18) . ?
C64 F9 1.3446(19) . ?
C64 F7 1.3471(19) . ?
C64 C61 1.501(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C59 C63 1.498(3) . ?
F4 C63 1.3357(16) . ?
F5 C63 1.3368(16) . ?
F6 C63 1.3371(16) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 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 Pd1 N1 80.73(7) . . ?
C1 Pd1 N2 167.47(7) . . ?
N1 Pd1 N2 89.63(6) . . ?
C1 Pd1 P1 98.60(6) . . ?
N1 Pd1 P1 167.09(5) . . ?
N2 Pd1 P1 92.58(5) . . ?
C8 N1 C9 120.81(17) . . ?
C8 N1 Pd1 113.42(13) . . ?
C9 N1 Pd1 125.13(12) . . ?
C2 C1 C6 117.03(17) . . ?
C2 C1 Pd1 130.50(15) . . ?
C6 C1 Pd1 111.98(14) . . ?
C21 N2 Pd1 169.34(17) . . ?
C23 P1 C35 110.53(9) . . ?
C23 P1 C29 105.78(9) . . ?
C35 P1 C29 104.10(9) . . ?
C23 P1 Pd1 115.79(6) . . ?
C35 P1 Pd1 104.46(7) . . ?
C29 P1 Pd1 115.57(6) . . ?
C65 C66 C67 122.33(19) . . ?
C65 C66 H66 118.8 . . ?
C67 C66 H66 118.8 . . ?
C9 C14 C13 117.48(19) . . ?
C9 C14 C15 122.57(18) . . ?
C13 C14 C15 119.95(19) . . ?
C34 C29 C30 109.78(17) . . ?
C34 C29 P1 112.21(14) . . ?
C30 C29 P1 111.55(14) . . ?
C34 C29 H29 107.7 . . ?
C30 C29 H29 107.7 . . ?
P1 C29 H29 107.7 . . ?
C66 C65 C70 115.58(18) . . ?
C66 C65 B1 123.56(17) . . ?
C70 C65 B1 120.68(17) . . ?
C67 C68 C69 117.55(19) . . ?
C67 C68 H68 121.2 . . ?
C69 C68 H68 121.2 . . ?
C45 C46 C41 122.43(19) . . ?
C45 C46 H46 118.8 . . ?
C41 C46 H46 118.8 . . ?
C43 C42 C41 122.11(19) . . ?
C43 C42 H42 118.9 . . ?
C41 C42 H42 118.9 . . ?
C28 C23 C24 110.15(18) . . ?
C28 C23 P1 114.08(14) . . ?
C24 C23 P1 117.33(14) . . ?
C28 C23 H23 104.6 . . ?
C24 C23 H23 104.6 . . ?
P1 C23 H23 104.6 . . ?
C44 C45 C46 120.95(19) . . ?
C44 C45 C48 121.44(18) . . ?
C46 C45 C48 117.61(18) . . ?
N1 C8 C6 117.12(18) . . ?
N1 C8 H8 121.4 . . ?
C6 C8 H8 121.4 . . ?
C31 C30 C29 111.10(18) . . ?
C31 C30 H30A 109.4 . . ?
C29 C30 H30A 109.4 . . ?
C31 C30 H30B 109.4 . . ?
C29 C30 H30B 109.4 . . ?
H30A C30 H30B 108.0 . . ?
C10 C18 C20 113.19(18) . . ?
C10 C18 C19 110.82(18) . . ?
C20 C18 C19 109.86(19) . . ?
C10 C18 H18 107.6 . . ?
C20 C18 H18 107.6 . . ?
C19 C18 H18 107.6 . . ?
C32 C33 C34 111.15(19) . . ?
C32 C33 H33A 109.4 . . ?
C34 C33 H33A 109.4 . . ?
C32 C33 H33B 109.4 . . ?
C34 C33 H33B 109.4 . . ?
H33A C33 H33B 108.0 . . ?
C11 C10 C9 117.55(19) . . ?
C11 C10 C18 122.19(19) . . ?
C9 C10 C18 120.24(18) . . ?
C68 C67 C66 121.25(19) . . ?
C68 C67 C71 120.35(18) . . ?
C66 C67 C71 118.33(18) . . ?
C39 C40 C35 109.25(18) . . ?
C39 C40 H40A 109.8 . . ?
C35 C40 H40A 109.8 . . ?
C39 C40 H40B 109.8 . . ?
C35 C40 H40B 109.8 . . ?
H40A C40 H40B 108.3 . . ?
C33 C34 C29 111.86(17) . . ?
C33 C34 H34A 109.2 . . ?
C29 C34 H34A 109.2 . . ?
C33 C34 H34B 109.2 . . ?
C29 C34 H34B 109.2 . . ?
H34A C34 H34B 107.9 . . ?
C42 C41 C46 115.65(18) . . ?
C42 C41 B1 123.71(17) . . ?
C46 C41 B1 120.62(17) . . ?
C14 C9 C10 122.55(18) . . ?
C14 C9 N1 119.67(18) . . ?
C10 C9 N1 117.57(17) . . ?
N2 C21 C22 179.4(3) . . ?
C45 C44 C43 117.78(19) . . ?
C45 C44 H44 121.1 . . ?
C43 C44 H44 121.1 . . ?
C12 C11 C10 120.9(2) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C5 O1 C7 116.34(16) . . ?
C53 C54 C49 122.35(19) . . ?
C53 C54 H54 118.8 . . ?
C49 C54 H54 118.8 . . ?
C58 C57 C62 115.65(18) . . ?
C58 C57 B1 123.90(17) . . ?
C62 C57 B1 120.44(17) . . ?
C68 C69 C70 120.94(19) . . ?
C68 C69 C72 120.10(18) . . ?
C70 C69 C72 118.89(18) . . ?
C69 C70 C65 122.33(19) . . ?
C69 C70 H70 118.8 . . ?
C65 C70 H70 118.8 . . ?
C54 C49 C50 115.54(18) . . ?
C54 C49 B1 124.02(17) . . ?
C50 C49 B1 120.44(17) . . ?
C4 C3 C2 122.43(19) . . ?
C4 C3 H3 118.8 . . ?
C2 C3 H3 118.8 . . ?
C13 C12 C11 120.40(19) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
O1 C5 C4 124.21(18) . . ?
O1 C5 C6 116.27(17) . . ?
C4 C5 C6 119.51(18) . . ?
C37 C36 C35 110.30(19) . . ?
C37 C36 H36A 109.6 . . ?
C35 C36 H36A 109.6 . . ?
C37 C36 H36B 109.6 . . ?
C35 C36 H36B 109.6 . . ?
H36A C36 H36B 108.1 . . ?
C5 C6 C1 121.73(18) . . ?
C5 C6 C8 121.72(18) . . ?
C1 C6 C8 116.22(17) . . ?
C12 C13 C14 121.1(2) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
C1 C2 C3 120.59(19) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 H2 119.7 . . ?
C38 C39 C40 111.5(2) . . ?
C38 C39 H39A 109.3 . . ?
C40 C39 H39A 109.3 . . ?
C38 C39 H39B 109.3 . . ?
C40 C39 H39B 109.3 . . ?
H39A C39 H39B 108.0 . . ?
C61 C62 C57 122.09(19) . . ?
C61 C62 H62 119.0 . . ?
C57 C62 H62 119.0 . . ?
C26 C25 C24 111.06(19) . . ?
C26 C25 H25A 109.4 . . ?
C24 C25 H25A 109.4 . . ?
C26 C25 H25B 109.4 . . ?
C24 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
C41 B1 C57 109.88(15) . . ?
C41 B1 C49 107.66(15) . . ?
C57 B1 C49 111.15(15) . . ?
C41 B1 C65 108.70(15) . . ?
C57 B1 C65 108.65(15) . . ?
C49 B1 C65 110.77(15) . . ?
C42 C43 C44 121.06(19) . . ?
C42 C43 C47 119.65(18) . . ?
C44 C43 C47 119.29(18) . . ?
C3 C4 C5 118.56(19) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
C40 C35 C36 110.17(17) . . ?
C40 C35 P1 118.16(15) . . ?
C36 C35 P1 112.83(14) . . ?
C40 C35 H35 104.8 . . ?
C36 C35 H35 104.8 . . ?
P1 C35 H35 104.8 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C32 C31 C30 111.45(19) . . ?
C32 C31 H31A 109.3 . . ?
C30 C31 H31A 109.3 . . ?
C32 C31 H31B 109.3 . . ?
C30 C31 H31B 109.3 . . ?
H31A C31 H31B 108.0 . . ?
C23 C28 C27 109.47(19) . . ?
C23 C28 H28A 109.8 . . ?
C27 C28 H28A 109.8 . . ?
C23 C28 H28B 109.8 . . ?
C27 C28 H28B 109.8 . . ?
H28A C28 H28B 108.2 . . ?
C39 C38 C37 111.52(19) . . ?
C39 C38 H38A 109.3 . . ?
C37 C38 H38A 109.3 . . ?
C39 C38 H38B 109.3 . . ?
C37 C38 H38B 109.3 . . ?
H38A C38 H38B 108.0 . . ?
C14 C15 C17 112.21(19) . . ?
C14 C15 C16 110.6(2) . . ?
C17 C15 C16 110.8(2) . . ?
C14 C15 H15 107.7 . . ?
C17 C15 H15 107.7 . . ?
C16 C15 H15 107.7 . . ?
C25 C24 C23 109.65(18) . . ?
C25 C24 H24A 109.7 . . ?
C23 C24 H24A 109.7 . . ?
C25 C24 H24B 109.7 . . ?
C23 C24 H24B 109.7 . . ?
H24A C24 H24B 108.2 . . ?
C59 C58 C57 122.26(18) . . ?
C59 C58 H58 118.9 . . ?
C57 C58 H58 118.9 . . ?
C51 C50 C49 122.28(19) . . ?
C51 C50 H50 118.9 . . ?
C49 C50 H50 118.9 . . ?
O1 C7 H7A 109.5 . . ?
O1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
O1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C52 C51 C50 120.9(2) . . ?
C52 C51 C55 120.51(19) . . ?
C50 C51 C55 118.63(19) . . ?
C61 C60 C59 117.98(19) . . ?
C61 C60 H60 121.0 . . ?
C59 C60 H60 121.0 . . ?
C52 C53 C54 121.0(2) . . ?
C52 C53 C56 119.35(18) . . ?
C54 C53 C56 119.63(19) . . ?
F27 C47 F28 102.7(3) . . ?
F27 C47 F26 103.91(16) . . ?
F28 C47 F26 110.7(4) . . ?
F27 C47 F29 125.8(5) . . ?
F26 C47 F29 87.3(6) . . ?
F27 C47 C43 112.88(16) . . ?
F28 C47 C43 113.11(18) . . ?
F26 C47 C43 112.82(17) . . ?
F29 C47 C43 110.5(6) . . ?
C31 C32 C33 110.69(19) . . ?
C31 C32 H32A 109.5 . . ?
C33 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C33 C32 H32B 109.5 . . ?
H32A C32 H32B 108.1 . . ?
C51 C52 C53 117.98(19) . . ?
C51 C52 H52 121.0 . . ?
C53 C52 H52 121.0 . . ?
F17 C71 F18 106.60(15) . . ?
F17 C71 F19 106.26(14) . . ?
F18 C71 F19 105.85(17) . . ?
F17 C71 C67 113.54(15) . . ?
F18 C71 C67 112.30(15) . . ?
F19 C71 C67 111.76(15) . . ?
F2 C48 F3 106.76(16) . . ?
F2 C48 F1 106.41(15) . . ?
F3 C48 F1 106.12(17) . . ?
F2 C48 C45 112.84(16) . . ?
F3 C48 C45 112.04(15) . . ?
F1 C48 C45 112.21(15) . . ?
F23 C56 F25 106.23(16) . . ?
F23 C56 F24 106.92(19) . . ?
F25 C56 F24 104.99(18) . . ?
F23 C56 C53 112.98(17) . . ?
F25 C56 C53 112.03(16) . . ?
F24 C56 C53 113.10(16) . . ?
C38 C37 C36 110.7(2) . . ?
C38 C37 H37A 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 108.1 . . ?
C25 C26 C27 110.86(19) . . ?
C25 C26 H26A 109.5 . . ?
C27 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C27 C26 H26B 109.5 . . ?
H26A C26 H26B 108.1 . . ?
F16 C72 F13 88(4) . . ?
F16 C72 F14 123(3) . . ?
F13 C72 F14 105.86(17) . . ?
F13 C72 F15 107.5(4) . . ?
F14 C72 F15 105.8(3) . . ?
F16 C72 C69 112(2) . . ?
F13 C72 C69 111.61(16) . . ?
F14 C72 C69 112.72(16) . . ?
F15 C72 C69 112.91(18) . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
F22 C55 F21 106.0(2) . . ?
F22 C55 F20 106.3(2) . . ?
F21 C55 F20 105.80(17) . . ?
F22 C55 C51 112.38(17) . . ?
F21 C55 C51 113.26(18) . . ?
F20 C55 C51 112.55(17) . . ?
F10 C64 F8 101.2(4) . . ?
F10 C64 F11 88.4(3) . . ?
F8 C64 F11 117.3(4) . . ?
F10 C64 F12 117.1(3) . . ?
F8 C64 F12 92.2(4) . . ?
F8 C64 F9 87.5(4) . . ?
F11 C64 F9 101.7(4) . . ?
F12 C64 F9 126.1(4) . . ?
F10 C64 F7 110.1(3) . . ?
F11 C64 F7 125.3(3) . . ?
F12 C64 F7 95.9(3) . . ?
F9 C64 F7 95.2(3) . . ?
F10 C64 C61 111.5(3) . . ?
F8 C64 C61 119.8(3) . . ?
F11 C64 C61 112.7(2) . . ?
F12 C64 C61 113.52(18) . . ?
F9 C64 C61 113.0(3) . . ?
F7 C64 C61 107.2(2) . . ?
C26 C27 C28 110.9(2) . . ?
C26 C27 H27A 109.5 . . ?
C28 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C28 C27 H27B 109.5 . . ?
H27A C27 H27B 108.0 . . ?
C60 C61 C62 121.18(19) . . ?
C60 C61 C64 117.81(18) . . ?
C62 C61 C64 120.97(18) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C60 C59 C58 120.84(19) . . ?
C60 C59 C63 118.13(17) . . ?
C58 C59 C63 121.03(17) . . ?
F4 C63 F5 106.45(15) . . ?
F4 C63 F6 106.04(16) . . ?
F5 C63 F6 106.10(18) . . ?
F4 C63 C59 113.26(15) . . ?
F5 C63 C59 112.47(15) . . ?
F6 C63 C59 111.97(16) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 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
C1 Pd1 N1 C8 6.79(15) . . . . ?
N2 Pd1 N1 C8 178.75(15) . . . . ?
P1 Pd1 N1 C8 -81.3(3) . . . . ?
C1 Pd1 N1 C9 177.65(17) . . . . ?
N2 Pd1 N1 C9 -10.38(16) . . . . ?
P1 Pd1 N1 C9 89.6(3) . . . . ?
N1 Pd1 C1 C2 166.6(2) . . . . ?
N2 Pd1 C1 C2 126.4(3) . . . . ?
P1 Pd1 C1 C2 -26.5(2) . . . . ?
N1 Pd1 C1 C6 -4.97(14) . . . . ?
N2 Pd1 C1 C6 -45.1(4) . . . . ?
P1 Pd1 C1 C6 161.97(13) . . . . ?
C1 Pd1 N2 C21 13.7(12) . . . . ?
N1 Pd1 N2 C21 -25.8(10) . . . . ?
P1 Pd1 N2 C21 166.9(10) . . . . ?
C1 Pd1 P1 C23 -31.37(9) . . . . ?
N1 Pd1 P1 C23 54.7(2) . . . . ?
N2 Pd1 P1 C23 154.30(9) . . . . ?
C1 Pd1 P1 C35 -153.16(9) . . . . ?
N1 Pd1 P1 C35 -67.1(2) . . . . ?
N2 Pd1 P1 C35 32.51(9) . . . . ?
C1 Pd1 P1 C29 93.11(9) . . . . ?
N1 Pd1 P1 C29 179.1(2) . . . . ?
N2 Pd1 P1 C29 -81.21(9) . . . . ?
C23 P1 C29 C34 59.63(16) . . . . ?
C35 P1 C29 C34 176.17(14) . . . . ?
Pd1 P1 C29 C34 -69.90(15) . . . . ?
C23 P1 C29 C30 -176.72(15) . . . . ?
C35 P1 C29 C30 -60.18(16) . . . . ?
Pd1 P1 C29 C30 53.75(16) . . . . ?
C67 C66 C65 C70 0.7(3) . . . . ?
C67 C66 C65 B1 -174.49(18) . . . . ?
C35 P1 C23 C28 70.66(18) . . . . ?
C29 P1 C23 C28 -177.24(16) . . . . ?
Pd1 P1 C23 C28 -47.84(17) . . . . ?
C35 P1 C23 C24 -60.31(19) . . . . ?
C29 P1 C23 C24 51.79(19) . . . . ?
Pd1 P1 C23 C24 -178.81(15) . . . . ?
C41 C46 C45 C44 -1.6(3) . . . . ?
C41 C46 C45 C48 178.97(17) . . . . ?
C9 N1 C8 C6 -178.34(17) . . . . ?
Pd1 N1 C8 C6 -7.0(2) . . . . ?
C34 C29 C30 C31 -55.7(2) . . . . ?
P1 C29 C30 C31 179.24(16) . . . . ?
C20 C18 C10 C11 26.3(3) . . . . ?
C19 C18 C10 C11 -97.6(2) . . . . ?
C20 C18 C10 C9 -155.39(19) . . . . ?
C19 C18 C10 C9 80.7(2) . . . . ?
C69 C68 C67 C66 0.3(3) . . . . ?
C69 C68 C67 C71 177.35(18) . . . . ?
C65 C66 C67 C68 -0.8(3) . . . . ?
C65 C66 C67 C71 -177.83(17) . . . . ?
C32 C33 C34 C29 -55.9(3) . . . . ?
C30 C29 C34 C33 55.4(2) . . . . ?
P1 C29 C34 C33 -179.94(15) . . . . ?
C43 C42 C41 C46 -1.3(3) . . . . ?
C43 C42 C41 B1 176.98(18) . . . . ?
C45 C46 C41 C42 2.2(3) . . . . ?
C45 C46 C41 B1 -176.13(18) . . . . ?
C13 C14 C9 C10 2.8(3) . . . . ?
C15 C14 C9 C10 -176.91(19) . . . . ?
C13 C14 C9 N1 177.42(18) . . . . ?
C15 C14 C9 N1 -2.3(3) . . . . ?
C11 C10 C9 C14 -1.9(3) . . . . ?
C18 C10 C9 C14 179.71(18) . . . . ?
C11 C10 C9 N1 -176.71(17) . . . . ?
C18 C10 C9 N1 4.9(3) . . . . ?
C8 N1 C9 C14 76.9(2) . . . . ?
Pd1 N1 C9 C14 -93.4(2) . . . . ?
C8 N1 C9 C10 -108.2(2) . . . . ?
Pd1 N1 C9 C10 81.5(2) . . . . ?
C46 C45 C44 C43 -0.1(3) . . . . ?
C48 C45 C44 C43 179.36(18) . . . . ?
C9 C10 C11 C12 -0.1(3) . . . . ?
C18 C10 C11 C12 178.24(19) . . . . ?
C67 C68 C69 C70 0.1(3) . . . . ?
C67 C68 C69 C72 -176.71(18) . . . . ?
C68 C69 C70 C65 -0.2(3) . . . . ?
C72 C69 C70 C65 176.68(17) . . . . ?
C66 C65 C70 C69 -0.2(3) . . . . ?
B1 C65 C70 C69 175.10(18) . . . . ?
C53 C54 C49 C50 -1.6(3) . . . . ?
C53 C54 C49 B1 178.37(18) . . . . ?
C10 C11 C12 C13 1.2(3) . . . . ?
C7 O1 C5 C4 -11.7(3) . . . . ?
C7 O1 C5 C6 167.36(19) . . . . ?
O1 C5 C6 C1 -179.76(18) . . . . ?
C4 C5 C6 C1 -0.7(3) . . . . ?
O1 C5 C6 C8 -6.6(3) . . . . ?
C4 C5 C6 C8 172.5(2) . . . . ?
C2 C1 C6 C5 3.8(3) . . . . ?
Pd1 C1 C6 C5 176.55(15) . . . . ?
C2 C1 C6 C8 -169.75(18) . . . . ?
Pd1 C1 C6 C8 3.0(2) . . . . ?
N1 C8 C6 C5 -170.66(19) . . . . ?
N1 C8 C6 C1 2.9(3) . . . . ?
C11 C12 C13 C14 -0.3(3) . . . . ?
C9 C14 C13 C12 -1.6(3) . . . . ?
C15 C14 C13 C12 178.1(2) . . . . ?
C6 C1 C2 C3 -3.9(3) . . . . ?
Pd1 C1 C2 C3 -175.06(17) . . . . ?
C4 C3 C2 C1 1.0(4) . . . . ?
C35 C40 C39 C38 57.4(3) . . . . ?
C58 C57 C62 C61 -0.1(3) . . . . ?
B1 C57 C62 C61 -178.87(19) . . . . ?
C42 C41 B1 C57 -106.5(2) . . . . ?
C46 C41 B1 C57 71.7(2) . . . . ?
C42 C41 B1 C49 132.35(19) . . . . ?
C46 C41 B1 C49 -49.5(2) . . . . ?
C42 C41 B1 C65 12.3(2) . . . . ?
C46 C41 B1 C65 -169.51(17) . . . . ?
C58 C57 B1 C41 -12.6(2) . . . . ?
C62 C57 B1 C41 166.08(17) . . . . ?
C58 C57 B1 C49 106.5(2) . . . . ?
C62 C57 B1 C49 -74.9(2) . . . . ?
C58 C57 B1 C65 -131.41(18) . . . . ?
C62 C57 B1 C65 47.3(2) . . . . ?
C54 C49 B1 C41 142.98(18) . . . . ?
C50 C49 B1 C41 -37.1(2) . . . . ?
C54 C49 B1 C57 22.6(3) . . . . ?
C50 C49 B1 C57 -157.44(17) . . . . ?
C54 C49 B1 C65 -98.3(2) . . . . ?
C50 C49 B1 C65 81.7(2) . . . . ?
C66 C65 B1 C41 88.4(2) . . . . ?
C70 C65 B1 C41 -86.5(2) . . . . ?
C66 C65 B1 C57 -152.06(18) . . . . ?
C70 C65 B1 C57 33.0(2) . . . . ?
C66 C65 B1 C49 -29.7(2) . . . . ?
C70 C65 B1 C49 155.39(17) . . . . ?
C41 C42 C43 C44 -0.3(3) . . . . ?
C41 C42 C43 C47 -179.48(18) . . . . ?
C45 C44 C43 C42 1.0(3) . . . . ?
C45 C44 C43 C47 -179.82(18) . . . . ?
C2 C3 C4 C5 2.3(4) . . . . ?
O1 C5 C4 C3 176.7(2) . . . . ?
C6 C5 C4 C3 -2.3(3) . . . . ?
C39 C40 C35 C36 -58.8(2) . . . . ?
C39 C40 C35 P1 169.53(16) . . . . ?
C37 C36 C35 C40 59.0(2) . . . . ?
C37 C36 C35 P1 -166.53(16) . . . . ?
C23 P1 C35 C40 61.20(19) . . . . ?
C29 P1 C35 C40 -51.98(19) . . . . ?
Pd1 P1 C35 C40 -173.60(15) . . . . ?
C23 P1 C35 C36 -69.32(17) . . . . ?
C29 P1 C35 C36 177.51(15) . . . . ?
Pd1 P1 C35 C36 55.88(16) . . . . ?
C29 C30 C31 C32 57.1(3) . . . . ?
C24 C23 C28 C27 -59.3(3) . . . . ?
P1 C23 C28 C27 166.26(18) . . . . ?
C40 C39 C38 C37 -55.9(3) . . . . ?
C9 C14 C15 C17 128.4(2) . . . . ?
C13 C14 C15 C17 -51.2(3) . . . . ?
C9 C14 C15 C16 -107.2(2) . . . . ?
C13 C14 C15 C16 73.1(3) . . . . ?
C26 C25 C24 C23 -57.7(3) . . . . ?
C28 C23 C24 C25 59.4(3) . . . . ?
P1 C23 C24 C25 -167.86(16) . . . . ?
C62 C57 C58 C59 0.4(3) . . . . ?
B1 C57 C58 C59 179.10(18) . . . . ?
C54 C49 C50 C51 1.5(3) . . . . ?
B1 C49 C50 C51 -178.51(18) . . . . ?
C49 C50 C51 C52 -0.4(3) . . . . ?
C49 C50 C51 C55 179.05(18) . . . . ?
C49 C54 C53 C52 0.7(3) . . . . ?
C49 C54 C53 C56 178.13(17) . . . . ?
C42 C43 C47 F27 -126.1(2) . . . . ?
C44 C43 C47 F27 54.7(3) . . . . ?
C42 C43 C47 F28 -10.1(5) . . . . ?
C44 C43 C47 F28 170.7(4) . . . . ?
C42 C43 C47 F26 116.5(2) . . . . ?
C44 C43 C47 F26 -62.7(3) . . . . ?
C42 C43 C47 F29 20.6(6) . . . . ?
C44 C43 C47 F29 -158.7(6) . . . . ?
C30 C31 C32 C33 -56.5(3) . . . . ?
C34 C33 C32 C31 55.6(3) . . . . ?
C50 C51 C52 C53 -0.6(3) . . . . ?
C55 C51 C52 C53 179.95(19) . . . . ?
C54 C53 C52 C51 0.5(3) . . . . ?
C56 C53 C52 C51 -176.98(18) . . . . ?
C68 C67 C71 F17 13.5(3) . . . . ?
C66 C67 C71 F17 -169.42(17) . . . . ?
C68 C67 C71 F18 134.5(2) . . . . ?
C66 C67 C71 F18 -48.4(2) . . . . ?
C68 C67 C71 F19 -106.7(2) . . . . ?
C66 C67 C71 F19 70.4(2) . . . . ?
C44 C45 C48 F2 7.9(3) . . . . ?
C46 C45 C48 F2 -172.62(17) . . . . ?
C44 C45 C48 F3 128.5(2) . . . . ?
C46 C45 C48 F3 -52.1(2) . . . . ?
C44 C45 C48 F1 -112.3(2) . . . . ?
C46 C45 C48 F1 67.2(2) . . . . ?
C52 C53 C56 F23 -32.3(3) . . . . ?
C54 C53 C56 F23 150.2(2) . . . . ?
C52 C53 C56 F25 87.6(2) . . . . ?
C54 C53 C56 F25 -89.9(2) . . . . ?
C52 C53 C56 F24 -153.9(2) . . . . ?
C54 C53 C56 F24 28.6(3) . . . . ?
C39 C38 C37 C36 55.1(3) . . . . ?
C35 C36 C37 C38 -56.6(3) . . . . ?
C24 C25 C26 C27 56.2(3) . . . . ?
C68 C69 C72 F16 2(5) . . . . ?
C70 C69 C72 F16 -175(5) . . . . ?
C68 C69 C72 F13 99.0(2) . . . . ?
C70 C69 C72 F13 -77.9(2) . . . . ?
C68 C69 C72 F14 -142.06(19) . . . . ?
C70 C69 C72 F14 41.1(2) . . . . ?
C68 C69 C72 F15 -22.2(5) . . . . ?
C70 C69 C72 F15 160.9(5) . . . . ?
C52 C51 C55 F22 -135.2(2) . . . . ?
C50 C51 C55 F22 45.3(3) . . . . ?
C52 C51 C55 F21 -15.1(3) . . . . ?
C50 C51 C55 F21 165.41(19) . . . . ?
C52 C51 C55 F20 104.8(2) . . . . ?
C50 C51 C55 F20 -74.6(2) . . . . ?
C25 C26 C27 C28 -56.2(3) . . . . ?
C23 C28 C27 C26 57.6(3) . . . . ?
C59 C60 C61 C62 0.4(3) . . . . ?
C59 C60 C61 C64 -177.37(19) . . . . ?
C57 C62 C61 C60 -0.3(3) . . . . ?
C57 C62 C61 C64 177.42(18) . . . . ?
F10 C64 C61 C60 -54.6(3) . . . . ?
F8 C64 C61 C60 63.2(5) . . . . ?
F11 C64 C61 C60 -152.3(3) . . . . ?
F12 C64 C61 C60 170.5(3) . . . . ?
F9 C64 C61 C60 -37.6(4) . . . . ?
F7 C64 C61 C60 65.9(3) . . . . ?
F10 C64 C61 C62 127.6(3) . . . . ?
F8 C64 C61 C62 -114.6(5) . . . . ?
F11 C64 C61 C62 29.9(4) . . . . ?
F12 C64 C61 C62 -7.3(3) . . . . ?
F9 C64 C61 C62 144.6(3) . . . . ?
F7 C64 C61 C62 -111.9(3) . . . . ?
C61 C60 C59 C58 -0.2(3) . . . . ?
C61 C60 C59 C63 179.10(18) . . . . ?
C57 C58 C59 C60 -0.2(3) . . . . ?
C57 C58 C59 C63 -179.48(17) . . . . ?
C60 C59 C63 F4 174.73(18) . . . . ?
C58 C59 C63 F4 -6.0(3) . . . . ?
C60 C59 C63 F5 54.0(2) . . . . ?
C58 C59 C63 F5 -126.8(2) . . . . ?
C60 C59 C63 F6 -65.4(2) . . . . ?
C58 C59 C63 F6 113.8(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.911
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.801
_refine_diff_density_min         -1.124
_refine_diff_density_rms         0.073

#======================================================================
_iucr_refine_instruction_details 
;
TITL solve1 in P-1
CELL 0.71073 10.0762 18.3919 19.8437 101.149 92.522 92.592
ZERR 2.0000 0.0010 0.0019 0.0020 0.001 0.001 0.001
LATT 1
SFAC C H N O PD F P B
UNIT 144 144 4 2 2 48 2 2
MERG 2
FMAP 2
GRID
PLAN 5
TEMP -173
SIZE 0.15 0.22 0.19
DELU 0.1 0.03
SIMU 0.1 0.03
EADP F27 F29
EADP F11 F12 F9 F10 F7 F8
EADP F15 F16
HTAB
CONF
BOND $H
DFIX 1.336 0.002 F27 C47
DFIX 1.336 0.002 F26 C47
DFIX 1.336 0.002 F19 C71
DFIX 1.336 0.002 F17 C71
DFIX 1.336 0.002 F18 C71
DFIX 1.336 0.002 F1 C48
DFIX 1.336 0.002 F2 C48
DFIX 1.336 0.002 F3 C48
DFIX 1.336 0.002 F25 C56
DFIX 1.336 0.002 F24 C56
DFIX 1.336 0.002 F14 C72
DFIX 1.336 0.002 F13 C72
DFIX 1.336 0.002 F10 C64
DFIX 1.336 0.002 C64 F12
DFIX 1.336 0.002 C55 F21
DFIX 1.336 0.002 C56 F23
DFIX 1.336 0.002 C64 F7
DFIX 1.336 0.002 C55 F20
DFIX 1.336 0.002 F4 C63
DFIX 1.336 0.002 F5 C63
DFIX 1.336 0.002 F6 C63
DFIX 1.336 0.002 C55 F22
DFIX 1.336 0.002 C64 F11
DFIX 1.336 0.002 C64 F8
DFIX 1.336 0.002 C64 F9
DFIX 1.336 0.002 C47 F28
DFIX 1.336 0.002 C47 F29
DFIX 1.336 0.002 C72 F16
DFIX 1.336 0.002 C72 F15
OMIT  0 -1 1
OMIT  0 0 1
OMIT 1 0 10
L.S. 20
ACTA 52
WGHT    0.038100    3.987100
FVAR       0.08930   0.59584   0.18607   0.93872
PD1   5    0.516648    0.656937    0.745257    11.00000    0.01441    0.01032 =
         0.00830    0.00176   -0.00011    0.00326
N1    3    0.631973    0.610489    0.815117    11.00000    0.01706    0.01232 =
         0.00894    0.00199   -0.00122    0.00131
C1    1    0.587248    0.572686    0.679580    11.00000    0.01401    0.01178 =
         0.01279    0.00244    0.00140    0.00030
N2    3    0.438379    0.728494    0.828368    11.00000    0.02325    0.01650 =
         0.01544    0.00520   -0.00010    0.00691
P1    7    0.433992    0.722880    0.666321    11.00000    0.01223    0.01167 =
         0.01104    0.00349   -0.00060    0.00205
C66   1   -0.021913    0.822949    0.356215    11.00000    0.01137    0.01397 =
         0.01508    0.00186    0.00118    0.00084
AFIX  43
H66   2   -0.040890    0.771220    0.352536    11.00000   -1.20000
AFIX   0
C14   1    0.759091    0.688380    0.913205    11.00000    0.01897    0.01603 =
         0.01355    0.00230   -0.00003    0.00258
C29   1    0.256371    0.701995    0.638469    11.00000    0.01291    0.01526 =
         0.01414    0.00503   -0.00007    0.00116
AFIX  13
H29   2    0.229583    0.738955    0.610213    11.00000   -1.20000
AFIX   0
C65   1   -0.074681    0.857820    0.305426    11.00000    0.00857    0.01445 =
         0.01326    0.00116    0.00225    0.00069
C68   1    0.089820    0.936677    0.419726    11.00000    0.01286    0.02221 =
         0.01590   -0.00244   -0.00022   -0.00168
AFIX  43
H68   2    0.144484    0.962724    0.457771    11.00000   -1.20000
AFIX   0
C46   1   -0.438521    0.783389    0.228815    11.00000    0.01505    0.01340 =
         0.01339    0.00408    0.00127    0.00191
AFIX  43
H46   2   -0.421131    0.748652    0.188543    11.00000   -1.20000
AFIX   0
C42   1   -0.363766    0.872221    0.327900    11.00000    0.01407    0.01182 =
         0.01497    0.00366    0.00057    0.00047
AFIX  43
H42   2   -0.294345    0.900325    0.356787    11.00000   -1.20000
AFIX   0
C23   1    0.524006    0.716023    0.586599    11.00000    0.01417    0.01486 =
         0.01320    0.00443    0.00035    0.00144
AFIX  13
H23   2    0.509148    0.662897    0.563005    11.00000   -1.20000
AFIX   0
C45   1   -0.569459    0.791953    0.246666    11.00000    0.01277    0.01712 =
         0.01825    0.00634    0.00044   -0.00058
C8    1    0.702237    0.558089    0.785940    11.00000    0.01634    0.01221 =
         0.01388    0.00229   -0.00254    0.00232
AFIX  43
H8    2    0.765874    0.536364    0.811568    11.00000   -1.20000
AFIX   0
C30   1    0.167605    0.710090    0.700165    11.00000    0.01773    0.03083 =
         0.01691    0.00422    0.00335    0.00186
AFIX  23
H30A  2    0.194398    0.675396    0.730069    11.00000   -1.20000
H30B  2    0.180039    0.761220    0.727483    11.00000   -1.20000
AFIX   0
C18   1    0.432189    0.569050    0.899188    11.00000    0.02057    0.01925 =
         0.01404    0.00387   -0.00170   -0.00201
AFIX  13
H18   2    0.409425    0.578296    0.852119    11.00000   -1.20000
AFIX   0
C33   1    0.084193    0.607473    0.570519    11.00000    0.01819    0.02468 =
         0.03237    0.00171   -0.00422   -0.00402
AFIX  23
H33A  2    0.056700    0.641503    0.540092    11.00000   -1.20000
H33B  2    0.071554    0.556025    0.543928    11.00000   -1.20000
AFIX   0
C10   1    0.548904    0.622094    0.929777    11.00000    0.01991    0.01228 =
         0.01267    0.00436   -0.00049    0.00308
C67   1    0.057707    0.861300    0.412205    11.00000    0.01117    0.02232 =
         0.01518    0.00307    0.00084    0.00136
C40   1    0.377641    0.878314    0.678171    11.00000    0.03373    0.01482 =
         0.02315    0.00642   -0.00500    0.00542
AFIX  23
H40A  2    0.432140    0.887022    0.639889    11.00000   -1.20000
H40B  2    0.287165    0.860252    0.658936    11.00000   -1.20000
AFIX   0
C34   1    0.231596    0.624278    0.593402    11.00000    0.01679    0.01735 =
         0.02101    0.00137   -0.00145    0.00022
AFIX  23
H34A  2    0.284898    0.620613    0.552260    11.00000   -1.20000
H34B  2    0.261427    0.586729    0.619550    11.00000   -1.20000
AFIX   0
C41   1   -0.331143    0.824078    0.267998    11.00000    0.01242    0.01251 =
         0.01290    0.00529    0.00126    0.00219
C9    1    0.649729    0.639606    0.887717    11.00000    0.01921    0.01120 =
         0.00850    0.00195   -0.00142    0.00415
C21   1    0.400456    0.758783    0.878826    11.00000    0.02454    0.01554 =
         0.01872    0.00431    0.00154    0.00481
C44   1   -0.599637    0.840508    0.305713    11.00000    0.01259    0.02000 =
         0.02347    0.00700    0.00562    0.00285
AFIX  43
H44   2   -0.689114    0.846519    0.318002    11.00000   -1.20000
AFIX   0
C11   1    0.562801    0.653537    0.999716    11.00000    0.02411    0.01735 =
         0.01351    0.00481    0.00309    0.00269
AFIX  43
H11   2    0.496337    0.642824    1.029421    11.00000   -1.20000
AFIX   0
C19   1    0.470494    0.488079    0.891331    11.00000    0.03363    0.01939 =
         0.02438    0.00440   -0.00255   -0.00403
AFIX 137
H19A  2    0.545928    0.479997    0.861739    11.00000   -1.50000
H19B  2    0.394564    0.454894    0.870565    11.00000   -1.50000
H19C  2    0.495431    0.477675    0.936674    11.00000   -1.50000
AFIX   0
F19   6    0.208444    0.774156    0.435806    11.00000    0.03996    0.03423 =
         0.02572   -0.00225   -0.01413    0.01886
O1    4    0.824994    0.437123    0.714293    11.00000    0.02492    0.01807 =
         0.01767   -0.00282   -0.00678    0.01206
C54   1   -0.080072    0.694929    0.167492    11.00000    0.01334    0.01636 =
         0.01276    0.00121   -0.00252    0.00117
AFIX  43
H54   2   -0.043550    0.725770    0.138919    11.00000   -1.20000
AFIX   0
C57   1   -0.161603    0.855854    0.175888    11.00000    0.01416    0.00857 =
         0.01311    0.00123    0.00141    0.00030
C69   1    0.039116    0.972694    0.369584    11.00000    0.01537    0.01520 =
         0.01980   -0.00179    0.00228   -0.00154
C70   1   -0.041158    0.934187    0.313954    11.00000    0.01506    0.01555 =
         0.01571    0.00338    0.00121    0.00085
AFIX  43
H70   2   -0.074401    0.960477    0.280616    11.00000   -1.20000
AFIX   0
C49   1   -0.154045    0.726921    0.222339    11.00000    0.01025    0.01314 =
         0.01189    0.00130   -0.00365    0.00024
C3    1    0.606041    0.479567    0.576814    11.00000    0.03206    0.01822 =
         0.01069   -0.00208   -0.00429    0.00651
AFIX  43
H3    2    0.578661    0.460688    0.530035    11.00000   -1.20000
AFIX   0
C12   1    0.672533    0.700322    1.026549    11.00000    0.02862    0.01949 =
         0.00991   -0.00069   -0.00116    0.00168
AFIX  43
H12   2    0.681237    0.720517    1.074454    11.00000   -1.20000
AFIX   0
C5    1    0.737594    0.469763    0.677050    11.00000    0.01555    0.01407 =
         0.01604    0.00142   -0.00076    0.00324
C36   1    0.579972    0.848040    0.744569    11.00000    0.02281    0.01489 =
         0.02662    0.00024   -0.00518   -0.00084
AFIX  23
H36A  2    0.619247    0.810180    0.767498    11.00000   -1.20000
H36B  2    0.637849    0.856174    0.707370    11.00000   -1.20000
AFIX   0
C6    1    0.680453    0.533642    0.712674    11.00000    0.01446    0.01285 =
         0.01217    0.00217    0.00008    0.00114
C13   1    0.768989    0.717635    0.984010    11.00000    0.02293    0.01908 =
         0.01596    0.00014   -0.00441   -0.00185
AFIX  43
H13   2    0.843233    0.749887    1.003042    11.00000   -1.20000
AFIX   0
C2    1    0.548580    0.542697    0.611544    11.00000    0.02330    0.01653 =
         0.01253    0.00338   -0.00372    0.00558
AFIX  43
H2    2    0.482349    0.565379    0.588405    11.00000   -1.20000
AFIX   0
C39   1    0.370419    0.950958    0.730800    11.00000    0.04005    0.01507 =
         0.03147    0.00488    0.00155    0.00900
AFIX  23
H39A  2    0.332602    0.989053    0.707662    11.00000   -1.20000
H39B  2    0.310432    0.942643    0.767098    11.00000   -1.20000
AFIX   0
C62   1   -0.034233    0.870499    0.153887    11.00000    0.01344    0.01705 =
         0.01864    0.00677    0.00144    0.00218
AFIX  43
H62   2    0.041160    0.856087    0.177534    11.00000   -1.20000
AFIX   0
C25   1    0.539859    0.735132    0.465428    11.00000    0.02364    0.03119 =
         0.01502    0.00998    0.00084    0.00174
AFIX  23
H25A  2    0.513371    0.682333    0.446775    11.00000   -1.20000
H25B  2    0.508855    0.764682    0.431648    11.00000   -1.20000
AFIX   0
B1    8   -0.179476    0.815867    0.242296    11.00000    0.00989    0.01057 =
         0.01229    0.00201    0.00095    0.00106
C43   1   -0.494574    0.880233    0.346488    11.00000    0.01602    0.01746 =
         0.01875    0.00356    0.00537    0.00290
C4    1    0.701316    0.443494    0.607958    11.00000    0.02682    0.01595 =
         0.01424   -0.00102    0.00030    0.00836
AFIX  43
H4    2    0.741188    0.401619    0.582681    11.00000   -1.20000
AFIX   0
C35   1    0.440034    0.819991    0.713726    11.00000    0.02012    0.01153 =
         0.01477    0.00263    0.00044    0.00197
AFIX  13
H35   2    0.385514    0.818596    0.754410    11.00000   -1.20000
AFIX   0
C20   1    0.307464    0.580678    0.940614    11.00000    0.02222    0.03191 =
         0.02908    0.00309    0.00262   -0.00518
AFIX 137
H20A  2    0.322856    0.565438    0.984854    11.00000   -1.50000
H20B  2    0.232064    0.550785    0.914836    11.00000   -1.50000
H20C  2    0.287707    0.633246    0.948646    11.00000   -1.50000
AFIX   0
C31   1    0.020790    0.693710    0.676537    11.00000    0.01494    0.03978 =
         0.02530    0.00797    0.00348    0.00216
AFIX  23
H31A  2   -0.033582    0.697626    0.717313    11.00000   -1.20000
H31B  2   -0.007971    0.731144    0.650000    11.00000   -1.20000
AFIX   0
C28   1    0.675128    0.727919    0.598465    11.00000    0.01581    0.04922 =
         0.01667    0.01123   -0.00030   -0.00071
AFIX  23
H28A  2    0.706981    0.699138    0.632704    11.00000   -1.20000
H28B  2    0.699241    0.781095    0.616655    11.00000   -1.20000
AFIX   0
C38   1    0.506829    0.979110    0.763550    11.00000    0.04144    0.01333 =
         0.02751   -0.00082    0.00237    0.00164
AFIX  23
H38A  2    0.497797    1.024394    0.798879    11.00000   -1.20000
H38B  2    0.563945    0.992538    0.728000    11.00000   -1.20000
AFIX   0
C15   1    0.864500    0.710275    0.867168    11.00000    0.02134    0.02732 =
         0.01592   -0.00073   -0.00001   -0.00526
AFIX  13
H15   2    0.831324    0.691702    0.818352    11.00000   -1.20000
AFIX   0
C24   1    0.473719    0.760376    0.533488    11.00000    0.02607    0.04113 =
         0.02017    0.01818    0.00648    0.01444
AFIX  23
H24A  2    0.375910    0.752463    0.526078    11.00000   -1.20000
H24B  2    0.495033    0.814002    0.550782    11.00000   -1.20000
AFIX   0
F1    6   -0.670951    0.673734    0.200433    11.00000    0.02461    0.02206 =
         0.05702   -0.00248   -0.00586   -0.00486
F2    6   -0.798739    0.764831    0.217208    11.00000    0.01077    0.03802 =
         0.04752    0.00396   -0.00377    0.00126
F25   6   -0.060261    0.566040    0.035619    11.00000    0.05018    0.05124 =
         0.01979   -0.01111   -0.00784    0.01684
F17   6    0.169515    0.861335    0.520058    11.00000    0.03140    0.03606 =
         0.01398    0.00002   -0.00725    0.00496
F14   6   -0.025268    1.090443    0.353451    11.00000    0.03876    0.01554 =
         0.04699    0.00357   -0.00531    0.00239
F18   6    0.021348    0.773579    0.482775    11.00000    0.03870    0.05484 =
         0.04471    0.03609   -0.01589   -0.01584
F27   6   -0.595367    0.901245    0.452749    11.00000    0.06702    0.03328 =
         0.02688    0.00504    0.02559    0.00989
F13   6    0.173292    1.062289    0.330797    11.00000    0.04280    0.02555 =
         0.07671    0.01028    0.02790   -0.00901
F3    6   -0.666068    0.753037    0.134487    11.00000    0.03109    0.07014 =
         0.02297    0.00679   -0.00980   -0.01592
C58   1   -0.267781    0.878793    0.138547    11.00000    0.01211    0.01151 =
         0.01534    0.00271    0.00222    0.00043
AFIX  43
H58   2   -0.355910    0.870382    0.151570    11.00000   -1.20000
AFIX   0
F26   6   -0.595491    0.988567    0.398552    11.00000    0.10449    0.03174 =
         0.04541    0.00980    0.03814    0.03608
PART 1
F10   6    0.136442    0.897155    0.011342    21.00000    0.02783    0.05734 =
         0.05309    0.01284    0.01978   -0.00707
PART 0
C50   1   -0.207767    0.677489    0.261205    11.00000    0.01417    0.01608 =
         0.01606    0.00362   -0.00139   -0.00004
AFIX  43
H50   2   -0.260675    0.696283    0.298451    11.00000   -1.20000
AFIX   0
C7    1    0.861821    0.364402    0.682942    11.00000    0.02801    0.01632 =
         0.02325   -0.00264   -0.00431    0.01165
AFIX 137
H7A   2    0.781501    0.333101    0.665753    11.00000   -1.50000
H7B   2    0.910897    0.342430    0.717052    11.00000   -1.50000
H7C   2    0.918230    0.367987    0.644599    11.00000   -1.50000
AFIX   0
F24   6    0.107023    0.637656    0.076032    11.00000    0.05040    0.05256 =
         0.05630   -0.02242    0.03490   -0.00451
C51   1   -0.186069    0.601897    0.246968    11.00000    0.02242    0.01362 =
         0.02507    0.00659   -0.00633   -0.00283
C60   1   -0.121562    0.927162    0.062264    11.00000    0.02165    0.01955 =
         0.01746    0.00910    0.00455    0.00129
AFIX  43
H60   2   -0.108191    0.950703    0.024313    11.00000   -1.20000
AFIX   0
C53   1   -0.057893    0.619374    0.153160    11.00000    0.01693    0.01888 =
         0.01676   -0.00445   -0.00597    0.00439
C47   1   -0.523248    0.932938    0.410671    11.00000    0.01929    0.02651 =
         0.02793   -0.00527    0.00881    0.00062
C32   1   -0.002762    0.616542    0.632081    11.00000    0.01590    0.03203 =
         0.03659    0.01423   -0.00144   -0.00398
AFIX  23
H32A  2   -0.097557    0.608557    0.615801    11.00000   -1.20000
H32B  2    0.017794    0.578771    0.659849    11.00000   -1.20000
AFIX   0
C52   1   -0.110263    0.571981    0.192973    11.00000    0.02625    0.01142 =
         0.02645   -0.00188   -0.01069    0.00273
AFIX  43
H52   2   -0.094584    0.520548    0.183474    11.00000   -1.20000
AFIX   0
C71   1    0.113790    0.818356    0.462781    11.00000    0.02127    0.02779 =
         0.01858    0.00412   -0.00599    0.00006
C48   1   -0.676186    0.746283    0.200045    11.00000    0.01345    0.02830 =
         0.02817    0.00468    0.00001   -0.00194
C56   1    0.018680    0.588283    0.092330    11.00000    0.03033    0.02640 =
         0.02285   -0.00695   -0.00387    0.01182
C37   1    0.573003    0.920770    0.796797    11.00000    0.03833    0.01977 =
         0.02870   -0.00296   -0.00886   -0.00080
AFIX  23
H37A  2    0.521667    0.911597    0.836019    11.00000   -1.20000
H37B  2    0.663997    0.939411    0.814689    11.00000   -1.20000
AFIX   0
C26   1    0.690275    0.744476    0.475476    11.00000    0.02513    0.03773 =
         0.01835    0.00748    0.00548   -0.00507
AFIX  23
H26A  2    0.717353    0.797862    0.489741    11.00000   -1.20000
H26B  2    0.730692    0.725419    0.431378    11.00000   -1.20000
AFIX   0
C72   1    0.076186    1.053237    0.372749    11.00000    0.02767    0.01734 =
         0.03069    0.00020   -0.00107   -0.00386
C17   1    0.888963    0.794339    0.877402    11.00000    0.04378    0.03051 =
         0.02906    0.00490    0.00818   -0.01080
AFIX 137
H17A  2    0.804252    0.817249    0.871859    11.00000   -1.50000
H17B  2    0.949453    0.806127    0.843203    11.00000   -1.50000
H17C  2    0.928882    0.813587    0.923712    11.00000   -1.50000
AFIX   0
C55   1   -0.245371    0.553610    0.291742    11.00000    0.04366    0.01834 =
         0.03992    0.01256   -0.00002   -0.00208
C64   1    0.122428    0.923250    0.078034    11.00000    0.02033    0.05167 =
         0.03556    0.02744    0.00723    0.00187
PART 1
F12   6    0.218990    0.910355    0.122169    21.00000    0.02783    0.05734 =
         0.05309    0.01284    0.01978   -0.00707
PART 0
C27   1    0.741263    0.702573    0.530244    11.00000    0.01736    0.06975 =
         0.02440    0.01846    0.00654    0.00996
AFIX  23
H27A  2    0.838909    0.711544    0.537652    11.00000   -1.20000
H27B  2    0.721928    0.648625    0.513909    11.00000   -1.20000
AFIX   0
C61   1   -0.015014    0.905420    0.098596    11.00000    0.01777    0.02240 =
         0.02152    0.00957    0.00505    0.00067
C16   1    0.994183    0.672980    0.878473    11.00000    0.02248    0.05076 =
         0.04628    0.01020    0.01001    0.00381
AFIX 137
H16A  2    1.027388    0.688814    0.926488    11.00000   -1.50000
H16B  2    1.060554    0.687296    0.848113    11.00000   -1.50000
H16C  2    0.977633    0.618955    0.868056    11.00000   -1.50000
AFIX   0
C59   1   -0.248536    0.913530    0.082953    11.00000    0.01749    0.01516 =
         0.01528    0.00521   -0.00058    0.00245
F4    6   -0.481835    0.916799    0.064638    11.00000    0.01573    0.04738 =
         0.02719    0.01914   -0.00055    0.00472
F5    6   -0.364410    0.911690   -0.023302    11.00000    0.03295    0.09581 =
         0.01753    0.02028   -0.00027    0.02007
F6    6   -0.362958    1.011886    0.052139    11.00000    0.03708    0.03200 =
         0.08886    0.03489   -0.01108    0.00815
F21   6   -0.244960    0.481355    0.264716    11.00000    0.09102    0.01682 =
         0.04940    0.01329   -0.00681   -0.01330
F23   6    0.085422    0.529532    0.101103    11.00000    0.08189    0.06473 =
         0.03137   -0.00145    0.00247    0.05992
PART 1
F7    6    0.141996    0.997705    0.092047    21.00000    0.02783    0.05734 =
         0.05309    0.01284    0.01978   -0.00707
PART 0
F20   6   -0.180729    0.562538    0.353122    11.00000    0.10746    0.04453 =
         0.02961    0.01926   -0.01045   -0.03048
C63   1   -0.363990    0.938008    0.044402    11.00000    0.02058    0.03051 =
         0.02247    0.01423    0.00194    0.00478
F22   6   -0.371616    0.567375    0.303873    11.00000    0.05539    0.06461 =
         0.14755    0.07588    0.04548    0.01010
C22   1    0.350624    0.797394    0.943048    11.00000    0.04610    0.02707 =
         0.02537   -0.00342    0.01562    0.00334
AFIX 137
H22A  2    0.360002    0.851086    0.945265    11.00000   -1.50000
H22B  2    0.401757    0.784658    0.981897    11.00000   -1.50000
H22C  2    0.256566    0.782432    0.945219    11.00000   -1.50000
PART 2
AFIX   0
F11   6    0.210349    0.875281    0.092239   -21.00000    0.02783    0.05734 =
         0.05309    0.01284    0.01978   -0.00707
F8    6    0.166212    0.994022    0.083976   -21.00000    0.02783    0.05734 =
         0.05309    0.01284    0.01978   -0.00707
F9    6    0.130047    0.916307    0.009619   -21.00000    0.02783    0.05734 =
         0.05309    0.01284    0.01978   -0.00707
F29   6   -0.421944    0.983074    0.429767    31.00000    0.06702    0.03328 =
         0.02688    0.00504    0.02559    0.00989
PART 1
F28   6   -0.414197    0.958926    0.449884   -31.00000    0.02178    0.11749 =
         0.05333   -0.06432    0.00830   -0.00788
F16   6    0.162459    1.081440    0.425363   -41.00000    0.05701    0.02095 =
         0.04284   -0.00767   -0.01890   -0.00822
PART 2
F15   6    0.117106    1.089102    0.436055    41.00000    0.05701    0.02095 =
         0.04284   -0.00767   -0.01890   -0.00822
HKLF 4
 
REM  solve1 in P-1
REM R1 =  0.0383 for  14601 Fo > 4sig(Fo)  and  0.0446 for all  16629 data
REM    931 parameters refined using   1009 restraints
 
END  
     
WGHT      0.0381      3.9871 
REM Highest difference peak  1.799,  deepest hole -1.129,  1-sigma level  0.073
Q1    1   0.1822  0.8388  0.0617  11.00000  0.05    1.80
Q2    1   0.2207  0.8921  0.1063  11.00000  0.05    1.42
Q3    1   0.1944  0.9643  0.1087  11.00000  0.05    1.20
Q4    1   0.1648  0.8735  0.0358  11.00000  0.05    1.11
Q5    1   0.2160  0.9336  0.1456  11.00000  0.05    0.98

;
#======================================================================
####################################################################### 
# 
# 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_C15
_database_code_depnum_ccdc_archive 'CCDC 1568394'
_audit_update_record             
;
2017-08-11 deposited with the CCDC.
2018-07-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL
_chemical_name_systematic        ?
_chemical_name_common            work
_chemical_formula_moiety         
'C28 H39 N5 O1 P1 Pd1, C32 H12 B1 F24, C1 H2 Cl2'
_chemical_formula_sum            'C61 H53 B Cl2 F24 N5 O P Pd'
_chemical_compound_source        Synthesis
_exptl_crystal_recrystallization_method 'Dichloromethane and diethyl ether'
_chemical_melting_point          ?

_exptl_crystal_description       block
_exptl_crystal_colour            yellow

_diffrn_ambient_temperature      100(2)
_diffrn_ambient_pressure         101.3
_chemical_formula_weight         1547.16

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_int_tables_number      19
_chemical_absolute_configuration .

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   13.9241(13)
_cell_length_b                   18.1629(17)
_cell_length_c                   25.815(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6528.7(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9853
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      27.16
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.33
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3112
_exptl_absorpt_coefficient_mu    0.504
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8256
_exptl_absorpt_correction_T_max  0.8524
_exptl_absorpt_process_details   'symmetry-related measurement'

_exptl_special_details           
;
 ?
;
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'Bruker SMART APEX'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            41460
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_sigmaI/netI    0.0445
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.66
_diffrn_reflns_theta_max         28.27
_reflns_number_total             14992
_reflns_number_gt                14024
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) 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     
'calc w=1/[σ²(Fo²)+(0.0470P)²+10.6793P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.091(18)
_refine_ls_number_reflns         14992
_refine_ls_number_parameters     891
_refine_ls_number_restraints     1009
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0444
_refine_ls_wR_factor_ref         0.1084
_refine_ls_wR_factor_gt          0.1054
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.024774(17) 0.672071(13) 0.057683(9) 0.01406(6) Uani 1 1 d U . .
P1 P 0.01017(6) 0.61390(5) 0.13386(3) 0.01716(17) Uani 1 1 d U . .
C12 C 0.0117(3) 0.6438(2) -0.16078(14) 0.0273(8) Uani 1 1 d U . .
H12 H 0.0068 0.6234 -0.1946 0.033 Uiso 1 1 calc R . .
C9 C 0.0271(2) 0.70442(16) -0.06311(12) 0.0151(5) Uani 1 1 d U . .
N1 N 0.03320(19) 0.73321(14) -0.01109(10) 0.0145(5) Uani 1 1 d U . .
N2 N 0.0326(2) 0.57434(15) 0.01536(11) 0.0210(6) Uani 1 1 d U . .
C6 C 0.0342(2) 0.82754(17) 0.04995(11) 0.0148(5) Uani 1 1 d U . .
C14 C 0.1107(2) 0.68210(19) -0.08880(14) 0.0192(7) Uani 1 1 d U . .
C1 C 0.0256(2) 0.77340(17) 0.08888(12) 0.0157(6) Uani 1 1 d U . .
C2 C 0.0215(3) 0.79691(19) 0.14019(13) 0.0212(6) Uani 1 1 d U . .
H2 H 0.0138 0.7619 0.1672 0.025 Uiso 1 1 calc R . .
C8 C 0.0359(2) 0.80240(18) -0.00270(12) 0.0153(6) Uani 1 1 d U . .
H8 H 0.0389 0.8364 -0.0306 0.018 Uiso 1 1 calc R . .
C5 C 0.0407(2) 0.90296(17) 0.06247(14) 0.0189(6) Uani 1 1 d U . .
C15 C 0.2091(2) 0.69241(19) -0.06434(15) 0.0223(7) Uani 1 1 d U . .
H15 H 0.2019 0.6933 -0.0258 0.027 Uiso 1 1 calc R . .
C4 C 0.0381(3) 0.92489(19) 0.11404(14) 0.0219(7) Uani 1 1 d U . .
H4 H 0.0427 0.9755 0.1231 0.026 Uiso 1 1 calc R . .
C3 C 0.0288(3) 0.87155(19) 0.15201(14) 0.0253(7) Uani 1 1 d U . .
H3 H 0.0272 0.8863 0.1873 0.030 Uiso 1 1 calc R . .
C13 C 0.1010(3) 0.6530(2) -0.13809(15) 0.0251(8) Uani 1 1 d U . .
H13 H 0.1569 0.6390 -0.1568 0.030 Uiso 1 1 calc R . .
N3 N -0.0068(2) 0.48050(18) 0.18329(14) 0.0337(8) Uani 1 1 d U . .
C18 C -0.1562(2) 0.7130(2) -0.05608(16) 0.0250(7) Uani 1 1 d U . .
H18 H -0.1377 0.7367 -0.0226 0.030 Uiso 1 1 calc R . .
C21 C 0.0006(3) 0.5122(2) 0.13124(15) 0.0269(8) Uani 1 1 d U . .
H21A H -0.0568 0.4984 0.1108 0.032 Uiso 1 1 calc R . .
H21B H 0.0578 0.4919 0.1136 0.032 Uiso 1 1 calc R . .
N5 N 0.0859(3) 0.5773(2) 0.22841(13) 0.0324(8) Uani 1 1 d U . .
C16 C 0.2525(3) 0.7652(2) -0.08208(16) 0.0275(8) Uani 1 1 d U . .
H16A H 0.2545 0.7666 -0.1200 0.041 Uiso 1 1 calc R . .
H16B H 0.3178 0.7699 -0.0683 0.041 Uiso 1 1 calc R . .
H16C H 0.2130 0.8061 -0.0693 0.041 Uiso 1 1 calc R . .
C20 C -0.2119(3) 0.6436(3) -0.04342(19) 0.0410(11) Uani 1 1 d U . .
H20A H -0.2387 0.6228 -0.0754 0.062 Uiso 1 1 calc R . .
H20B H -0.2643 0.6555 -0.0195 0.062 Uiso 1 1 calc R . .
H20C H -0.1689 0.6076 -0.0273 0.062 Uiso 1 1 calc R . .
C11 C -0.0700(3) 0.6643(2) -0.13436(14) 0.0255(8) Uani 1 1 d U . .
H11 H -0.1311 0.6580 -0.1502 0.031 Uiso 1 1 calc R . .
C10 C -0.0644(2) 0.6942(2) -0.08477(14) 0.0197(7) Uani 1 1 d U . .
N4 N -0.0915(2) 0.58581(19) 0.22292(13) 0.0277(7) Uani 1 1 d U . .
C19 C -0.2170(3) 0.7686(3) -0.0865(2) 0.0417(11) Uani 1 1 d U . .
H19A H -0.2354 0.7472 -0.1199 0.063 Uiso 1 1 calc R . .
H19B H -0.1795 0.8135 -0.0924 0.063 Uiso 1 1 calc R . .
H19C H -0.2749 0.7807 -0.0667 0.063 Uiso 1 1 calc R . .
C22 C 0.1071(3) 0.6217(2) 0.18236(14) 0.0252(8) Uani 1 1 d U . .
H22A H 0.1684 0.6049 0.1669 0.030 Uiso 1 1 calc R . .
H22B H 0.1148 0.6739 0.1926 0.030 Uiso 1 1 calc R . .
C24 C 0.0772(3) 0.4986(3) 0.21481(19) 0.0386(10) Uani 1 1 d U . .
H24A H 0.1357 0.4835 0.1958 0.046 Uiso 1 1 calc R . .
H24B H 0.0744 0.4695 0.2472 0.046 Uiso 1 1 calc R . .
C25 C -0.0046(3) 0.6016(2) 0.25296(15) 0.0335(9) Uani 1 1 d U . .
H25A H -0.0103 0.5774 0.2872 0.040 Uiso 1 1 calc R . .
H25B H -0.0009 0.6554 0.2590 0.040 Uiso 1 1 calc R . .
C23 C -0.0951(3) 0.6303(2) 0.17570(14) 0.0223(7) Uani 1 1 d U . .
H23A H -0.0976 0.6831 0.1852 0.027 Uiso 1 1 calc R . .
H23B H -0.1544 0.6184 0.1563 0.027 Uiso 1 1 calc R . .
C17 C 0.2777(3) 0.6298(2) -0.0794(2) 0.0411(11) Uani 1 1 d U . .
H17A H 0.2465 0.5823 -0.0727 0.062 Uiso 1 1 calc R . .
H17B H 0.3365 0.6334 -0.0587 0.062 Uiso 1 1 calc R . .
H17C H 0.2937 0.6337 -0.1162 0.062 Uiso 1 1 calc R . .
C26 C -0.0932(3) 0.5067(2) 0.21015(18) 0.0340(9) Uani 1 1 d U . .
H26A H -0.1011 0.4783 0.2426 0.041 Uiso 1 1 calc R . .
H26B H -0.1498 0.4967 0.1881 0.041 Uiso 1 1 calc R . .
F3 F 0.30936(18) 0.10273(16) -0.08795(10) 0.0390(6) Uani 1 1 d U . .
C46 C 0.6388(3) 0.27913(19) 0.17063(13) 0.0190(7) Uani 1 1 d U . .
H46 H 0.5960 0.3093 0.1899 0.023 Uiso 1 1 calc R . .
C37 C 0.4858(3) 0.35856(18) 0.09628(12) 0.0173(6) Uani 1 1 d U A .
F2 F 0.34221(18) 0.04088(13) -0.01986(11) 0.0399(6) Uani 1 1 d U . .
F1 F 0.23949(16) 0.12854(14) -0.01628(11) 0.0400(6) Uani 1 1 d U . .
C29 C 0.4845(2) 0.23513(17) 0.04270(12) 0.0166(6) Uani 1 1 d U E .
F15 F 0.2340(2) 0.28117(19) 0.28655(11) 0.0509(8) Uani 1 1 d U D .
C54 C 0.3575(2) 0.2770(2) 0.17210(13) 0.0184(7) Uani 1 1 d U . .
H54 H 0.3610 0.3292 0.1704 0.022 Uiso 1 1 calc R . .
C58 C 0.4140(3) 0.1587(2) 0.14898(14) 0.0250(8) Uani 1 1 d U . .
H58 H 0.4585 0.1279 0.1314 0.030 Uiso 1 1 calc R . .
F23 F 0.7181(3) 0.36576(16) 0.24856(12) 0.0634(10) Uani 1 1 d U . .
C30 C 0.4102(2) 0.18843(17) 0.02739(13) 0.0165(6) Uani 1 1 d U . .
H30 H 0.3635 0.1740 0.0522 0.020 Uiso 1 1 calc R . .
F8 F 0.58019(18) 0.60978(12) 0.12331(11) 0.0364(6) Uani 1 1 d U A .
C35 C 0.3232(3) 0.1095(2) -0.03675(15) 0.0236(7) Uani 1 1 d U . .
C42 C 0.3969(2) 0.38515(19) 0.07840(13) 0.0170(6) Uani 1 1 d U . .
H42 H 0.3488 0.3510 0.0682 0.020 Uiso 1 1 calc R . .
C33 C 0.5416(3) 0.2295(2) -0.04690(14) 0.0271(8) Uani 1 1 d U E .
C44 C 0.2801(3) 0.4865(2) 0.05802(19) 0.0317(8) Uani 1 1 d U . .
C45 C 0.6072(2) 0.24821(18) 0.12340(13) 0.0161(6) Uani 1 1 d U . .
C49 C 0.7631(2) 0.18589(19) 0.11944(14) 0.0214(7) Uani 1 1 d U . .
C56 C 0.2807(3) 0.1689(2) 0.20829(13) 0.0246(7) Uani 1 1 d U . .
H56 H 0.2331 0.1469 0.2296 0.029 Uiso 1 1 calc R . .
C40 C 0.4457(3) 0.5118(2) 0.08901(15) 0.0226(7) Uani 1 1 d U . .
H40 H 0.4320 0.5629 0.0872 0.027 Uiso 1 1 calc R A .
C31 C 0.4025(2) 0.16207(19) -0.02358(14) 0.0190(7) Uani 1 1 d U E .
B1 B 0.4998(2) 0.2685(2) 0.10121(15) 0.0159(7) Uani 1 1 d U . .
F19 F 0.7868(2) 0.06886(14) 0.08401(14) 0.0552(8) Uani 1 1 d U . .
F13 F 0.1302(2) 0.2703(2) 0.22995(12) 0.0610(9) Uani 1 1 d U D .
F9 F 0.68305(18) 0.54171(15) 0.08477(13) 0.0484(7) Uani 1 1 d U A .
F7 F 0.6531(2) 0.52402(15) 0.16441(13) 0.0570(9) Uani 1 1 d U A .
C48 C 0.7935(3) 0.2199(2) 0.16459(14) 0.0220(7) Uani 1 1 d U . .
H48 H 0.8561 0.2113 0.1779 0.026 Uiso 1 1 calc R . .
C36 C 0.6135(3) 0.2523(3) -0.08679(17) 0.0422(10) Uani 1 1 d U . .
F21 F 0.8518(2) 0.15694(16) 0.04458(11) 0.0525(8) Uani 1 1 d U . .
C39 C 0.5341(3) 0.48699(18) 0.10538(13) 0.0209(7) Uani 1 1 d U A .
C41 C 0.3775(3) 0.4601(2) 0.07528(14) 0.0212(7) Uani 1 1 d U A .
C32 C 0.4677(2) 0.18150(19) -0.06080(14) 0.0220(6) Uani 1 1 d U . .
H32 H 0.4628 0.1629 -0.0951 0.026 Uiso 1 1 calc R E .
C55 C 0.2887(3) 0.2445(2) 0.20419(13) 0.0217(7) Uani 1 1 d U D .
F22 F 0.7450(3) 0.26168(19) 0.28000(10) 0.0654(10) Uani 1 1 d U . .
C50 C 0.6723(2) 0.20078(19) 0.09916(14) 0.0183(7) Uani 1 1 d U . .
H50 H 0.6540 0.1778 0.0676 0.022 Uiso 1 1 calc R . .
C57 C 0.3448(3) 0.1260(2) 0.18013(16) 0.0283(8) Uani 1 1 d U B .
C38 C 0.5536(2) 0.41151(19) 0.10875(14) 0.0194(7) Uani 1 1 d U . .
H38 H 0.6154 0.3961 0.1200 0.023 Uiso 1 1 calc R A .
C34 C 0.5492(2) 0.2556(2) 0.00341(14) 0.0202(7) Uani 1 1 d U . .
H34 H 0.5999 0.2886 0.0116 0.024 Uiso 1 1 calc R E .
C52 C 0.8277(3) 0.1342(2) 0.09121(18) 0.0315(9) Uani 1 1 d U . .
C53 C 0.4213(2) 0.23496(19) 0.14234(13) 0.0182(7) Uani 1 1 d U . .
F12A F 0.2214(3) 0.4339(3) 0.04027(19) 0.0499(6) Uani 0.710(4) 1 d PU A 1
C47 C 0.7305(3) 0.2668(2) 0.18977(14) 0.0222(7) Uani 1 1 d U . .
F20 F 0.9091(2) 0.1209(2) 0.11658(13) 0.0678(11) Uani 1 1 d U . .
C59 C 0.2214(3) 0.2911(3) 0.23548(17) 0.0327(9) Uani 1 1 d U . .
F11A F 0.2356(3) 0.5253(3) 0.09306(18) 0.0499(6) Uani 0.710(4) 1 d PU A 1
C43 C 0.6114(3) 0.5402(2) 0.11979(18) 0.0313(9) Uani 1 1 d U . .
F10A F 0.2883(3) 0.5349(2) 0.01747(18) 0.0499(6) Uani 0.710(4) 1 d PU A 1
F16 F 0.3467(4) 0.01200(17) 0.13861(16) 0.0971(16) Uani 1 1 d U B .
F24 F 0.8561(2) 0.3147(3) 0.24050(14) 0.0895(15) Uani 1 1 d U . .
C51 C 0.7618(3) 0.3031(2) 0.23908(16) 0.0334(9) Uani 1 1 d U . .
F17A F 0.2803(5) 0.0173(2) 0.2160(3) 0.082(2) Uani 0.708(8) 1 d PU B 1
F11B F 0.2200(7) 0.4790(7) 0.1024(4) 0.0499(6) Uani 0.290(4) 1 d PU A 2
C60 C 0.3385(5) 0.0441(3) 0.1829(2) 0.0564(14) Uani 1 1 d U . .
F18 F 0.4169(5) 0.0147(2) 0.2062(3) 0.142(2) Uani 1 1 d U B .
O1 O 0.05094(19) 0.94938(13) 0.02161(10) 0.0244(6) Uani 1 1 d U . .
C7 C 0.0647(3) 1.0262(2) 0.03256(17) 0.0342(9) Uani 1 1 d U . .
H7A H 0.0090 1.0451 0.0516 0.051 Uiso 1 1 calc R . .
H7B H 0.0718 1.0533 0.0000 0.051 Uiso 1 1 calc R . .
H7C H 0.1227 1.0325 0.0536 0.051 Uiso 1 1 calc R . .
Cl2A Cl 0.6738(2) 0.01625(13) 0.18852(8) 0.0972(9) Uani 0.838(2) 1 d PU C 1
C27 C 0.0405(3) 0.53175(19) -0.01635(14) 0.0210(7) Uani 1 1 d U . .
C28 C 0.0496(3) 0.4792(2) -0.05824(17) 0.0341(9) Uani 1 1 d U . .
H28A H 0.0095 0.4948 -0.0874 0.051 Uiso 1 1 calc R . .
H28B H 0.0286 0.4306 -0.0463 0.051 Uiso 1 1 calc R . .
H28C H 0.1168 0.4766 -0.0693 0.051 Uiso 1 1 calc R . .
C61 C 0.6691(6) 0.0845(4) 0.2353(2) 0.0497(16) Uani 0.838(2) 1 d PU C 1
H61A H 0.6226 0.1227 0.2246 0.060 Uiso 0.838(2) 1 calc PR C 1
H61B H 0.7330 0.1080 0.2384 0.060 Uiso 0.838(2) 1 calc PR C 1
Cl1A Cl 0.63527(15) 0.04910(15) 0.29533(7) 0.0802(7) Uani 0.838(2) 1 d PU C 1
F10B F 0.2662(6) 0.5584(6) 0.0616(5) 0.0499(6) Uani 0.290(4) 1 d PU A 2
F12B F 0.2417(8) 0.4505(7) 0.0221(5) 0.0499(6) Uani 0.290(4) 1 d PU A 2
Cl1B Cl 0.5817(8) 0.1486(8) 0.2867(3) 0.0802(7) Uani 0.162(2) 1 d PDU C 2
F17B F 0.2363(13) 0.0238(6) 0.1796(7) 0.082(2) Uani 0.292(8) 1 d PU B 2
F14A F 0.2500(18) 0.3623(10) 0.2366(10) 0.074(3) Uani 0.40(3) 1 d PU D 1
F14B F 0.2137(14) 0.3583(6) 0.2185(7) 0.074(3) Uani 0.60(3) 1 d PU D 2
Cl2B Cl 0.6519(13) 0.0046(6) 0.2588(4) 0.0972(9) Uani 0.162(2) 1 d PDU C 2
F6A F 0.6411(5) 0.3243(4) -0.0811(2) 0.0589(7) Uani 0.469(3) 1 d PU E 1
F4A F 0.5695(5) 0.2601(5) -0.1363(3) 0.0589(7) Uani 0.469(3) 1 d PU E 1
F6B F 0.7047(4) 0.2545(4) -0.0660(2) 0.0589(7) Uani 0.531(3) 1 d PU E 2
F5B F 0.6392(4) 0.1890(4) -0.1175(2) 0.0589(7) Uani 0.531(3) 1 d PU E 2
F5A F 0.6833(5) 0.2164(4) -0.0910(3) 0.0589(7) Uani 0.469(3) 1 d PU E 1
F4B F 0.5816(5) 0.2941(4) -0.1218(3) 0.0589(7) Uani 0.531(3) 1 d PU E 2
C62 C 0.606(3) 0.0877(10) 0.2367(6) 0.068(5) Uani 0.162(2) 1 d PDU C 2
H62A H 0.6533 0.1105 0.2128 0.082 Uiso 0.162(2) 1 calc PR C 2
H62B H 0.5466 0.0783 0.2169 0.082 Uiso 0.162(2) 1 calc PR C 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 C1 2.009(3) . ?
Pd1 N2 2.087(3) . ?
Pd1 N1 2.097(3) . ?
Pd1 P1 2.2415(9) . ?
P1 C23 1.845(4) . ?
P1 C22 1.847(4) . ?
P1 C21 1.852(4) . ?
C12 C11 1.378(5) . ?
C12 C13 1.384(6) . ?
C12 H12 0.9500 . ?
C9 C14 1.399(5) . ?
C9 C10 1.404(5) . ?
C9 N1 1.444(4) . ?
N1 C8 1.276(4) . ?
N2 C27 1.132(4) . ?
C6 C5 1.410(4) . ?
C6 C1 1.411(4) . ?
C6 C8 1.434(4) . ?
C14 C13 1.384(5) . ?
C14 C15 1.521(5) . ?
C1 C2 1.393(4) . ?
C2 C3 1.393(5) . ?
C2 H2 0.9500 . ?
C8 H8 0.9500 . ?
C5 O1 1.358(4) . ?
C5 C4 1.390(5) . ?
C15 C16 1.524(5) . ?
C15 C17 1.535(5) . ?
C15 H15 1.0000 . ?
C4 C3 1.384(5) . ?
C4 H4 0.9500 . ?
C3 H3 0.9500 . ?
C13 H13 0.9500 . ?
N3 C24 1.461(6) . ?
N3 C21 1.466(5) . ?
N3 C26 1.468(5) . ?
C18 C20 1.516(6) . ?
C18 C10 1.517(5) . ?
C18 C19 1.535(6) . ?
C18 H18 1.0000 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
N5 C22 1.467(5) . ?
N5 C24 1.477(6) . ?
N5 C25 1.477(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C11 C10 1.393(5) . ?
C11 H11 0.9500 . ?
N4 C23 1.464(5) . ?
N4 C25 1.466(5) . ?
N4 C26 1.474(6) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
F3 C35 1.341(4) . ?
C46 C47 1.386(5) . ?
C46 C45 1.413(5) . ?
C46 H46 0.9500 . ?
C37 C38 1.386(5) . ?
C37 C42 1.407(5) . ?
C37 B1 1.652(5) . ?
F2 C35 1.347(5) . ?
F1 C35 1.325(4) . ?
C29 C30 1.395(5) . ?
C29 C34 1.407(4) . ?
C29 B1 1.642(5) . ?
F15 C59 1.342(5) . ?
C54 C55 1.397(5) . ?
C54 C53 1.402(5) . ?
C54 H54 0.9500 . ?
C58 C57 1.389(5) . ?
C58 C53 1.399(5) . ?
C58 H58 0.9500 . ?
F23 C51 1.313(5) . ?
C30 C31 1.404(5) . ?
C30 H30 0.9500 . ?
F8 C43 1.338(5) . ?
C35 C31 1.498(5) . ?
C42 C41 1.390(5) . ?
C42 H42 0.9500 . ?
C33 C34 1.387(5) . ?
C33 C32 1.396(5) . ?
C33 C36 1.494(5) . ?
C44 F12B 1.254(14) . ?
C44 F11A 1.303(6) . ?
C44 F10B 1.324(11) . ?
C44 F12A 1.339(6) . ?
C44 F10A 1.372(6) . ?
C44 F11B 1.426(12) . ?
C44 C41 1.505(5) . ?
C45 C50 1.399(5) . ?
C45 B1 1.643(5) . ?
C49 C48 1.385(5) . ?
C49 C50 1.394(5) . ?
C49 C52 1.491(5) . ?
C56 C55 1.383(6) . ?
C56 C57 1.389(5) . ?
C56 H56 0.9500 . ?
C40 C39 1.377(5) . ?
C40 C41 1.381(5) . ?
C40 H40 0.9500 . ?
C31 C32 1.368(5) . ?
B1 C53 1.641(5) . ?
F19 C52 1.330(5) . ?
F13 C59 1.333(6) . ?
F9 C43 1.347(5) . ?
F7 C43 1.323(5) . ?
C48 C47 1.385(5) . ?
C48 H48 0.9500 . ?
C36 F5A 1.176(9) . ?
C36 F4B 1.262(9) . ?
C36 F6A 1.372(9) . ?
C36 F6B 1.380(8) . ?
C36 F4A 1.425(9) . ?
C36 F5B 1.441(8) . ?
F21 C52 1.316(5) . ?
C39 C38 1.400(5) . ?
C39 C43 1.494(5) . ?
C32 H32 0.9500 . ?
C55 C59 1.498(5) . ?
F22 C51 1.317(6) . ?
C50 H50 0.9500 . ?
C57 C60 1.492(6) . ?
C38 H38 0.9500 . ?
C34 H34 0.9500 . ?
C52 F20 1.330(5) . ?
C47 C51 1.498(5) . ?
C59 F14B 1.302(12) . ?
C59 F14A 1.35(2) . ?
F16 C60 1.288(6) . ?
F24 C51 1.330(5) . ?
F17A C60 1.275(6) . ?
C60 F18 1.357(9) . ?
C60 F17B 1.472(19) . ?
O1 C7 1.436(4) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
Cl2A C61 1.732(7) . ?
C27 C28 1.448(5) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C61 Cl1A 1.742(6) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
Cl1B C62 1.734(2) . ?
Cl2B C62 1.734(2) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Pd1 N2 171.37(12) . . ?
C1 Pd1 N1 81.61(11) . . ?
N2 Pd1 N1 90.24(10) . . ?
C1 Pd1 P1 94.62(9) . . ?
N2 Pd1 P1 93.62(8) . . ?
N1 Pd1 P1 175.74(8) . . ?
C23 P1 C22 99.87(17) . . ?
C23 P1 C21 97.21(17) . . ?
C22 P1 C21 98.84(18) . . ?
C23 P1 Pd1 120.62(12) . . ?
C22 P1 Pd1 119.49(13) . . ?
C21 P1 Pd1 116.39(13) . . ?
C11 C12 C13 120.0(3) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C14 C9 C10 121.8(3) . . ?
C14 C9 N1 119.8(3) . . ?
C10 C9 N1 118.1(3) . . ?
C8 N1 C9 121.1(3) . . ?
C8 N1 Pd1 112.3(2) . . ?
C9 N1 Pd1 126.3(2) . . ?
C27 N2 Pd1 164.8(3) . . ?
C5 C6 C1 121.3(3) . . ?
C5 C6 C8 121.7(3) . . ?
C1 C6 C8 117.0(3) . . ?
C13 C14 C9 117.7(3) . . ?
C13 C14 C15 121.1(3) . . ?
C9 C14 C15 121.1(3) . . ?
C2 C1 C6 117.9(3) . . ?
C2 C1 Pd1 131.4(2) . . ?
C6 C1 Pd1 110.7(2) . . ?
C1 C2 C3 120.2(3) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
N1 C8 C6 118.3(3) . . ?
N1 C8 H8 120.8 . . ?
C6 C8 H8 120.8 . . ?
O1 C5 C4 124.7(3) . . ?
O1 C5 C6 115.6(3) . . ?
C4 C5 C6 119.7(3) . . ?
C14 C15 C16 109.8(3) . . ?
C14 C15 C17 111.4(3) . . ?
C16 C15 C17 108.7(3) . . ?
C14 C15 H15 109.0 . . ?
C16 C15 H15 109.0 . . ?
C17 C15 H15 109.0 . . ?
C3 C4 C5 118.7(3) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
C4 C3 C2 122.2(3) . . ?
C4 C3 H3 118.9 . . ?
C2 C3 H3 118.9 . . ?
C12 C13 C14 121.5(3) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 H13 119.2 . . ?
C24 N3 C21 111.5(3) . . ?
C24 N3 C26 108.6(4) . . ?
C21 N3 C26 111.3(3) . . ?
C20 C18 C10 110.4(3) . . ?
C20 C18 C19 112.1(3) . . ?
C10 C18 C19 111.3(3) . . ?
C20 C18 H18 107.6 . . ?
C10 C18 H18 107.6 . . ?
C19 C18 H18 107.6 . . ?
N3 C21 P1 111.3(3) . . ?
N3 C21 H21A 109.4 . . ?
P1 C21 H21A 109.4 . . ?
N3 C21 H21B 109.4 . . ?
P1 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
C22 N5 C24 110.8(3) . . ?
C22 N5 C25 110.8(3) . . ?
C24 N5 C25 108.8(4) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C12 C11 C10 120.9(3) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C11 C10 C9 118.0(3) . . ?
C11 C10 C18 119.3(3) . . ?
C9 C10 C18 122.7(3) . . ?
C23 N4 C25 111.1(3) . . ?
C23 N4 C26 110.6(3) . . ?
C25 N4 C26 108.8(3) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N5 C22 P1 111.1(3) . . ?
N5 C22 H22A 109.4 . . ?
P1 C22 H22A 109.4 . . ?
N5 C22 H22B 109.4 . . ?
P1 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
N3 C24 N5 114.6(3) . . ?
N3 C24 H24A 108.6 . . ?
N5 C24 H24A 108.6 . . ?
N3 C24 H24B 108.6 . . ?
N5 C24 H24B 108.6 . . ?
H24A C24 H24B 107.6 . . ?
N4 C25 N5 114.7(3) . . ?
N4 C25 H25A 108.6 . . ?
N5 C25 H25A 108.6 . . ?
N4 C25 H25B 108.6 . . ?
N5 C25 H25B 108.6 . . ?
H25A C25 H25B 107.6 . . ?
N4 C23 P1 111.8(2) . . ?
N4 C23 H23A 109.3 . . ?
P1 C23 H23A 109.3 . . ?
N4 C23 H23B 109.3 . . ?
P1 C23 H23B 109.3 . . ?
H23A C23 H23B 107.9 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N3 C26 N4 114.1(3) . . ?
N3 C26 H26A 108.7 . . ?
N4 C26 H26A 108.7 . . ?
N3 C26 H26B 108.7 . . ?
N4 C26 H26B 108.7 . . ?
H26A C26 H26B 107.6 . . ?
C47 C46 C45 122.0(3) . . ?
C47 C46 H46 119.0 . . ?
C45 C46 H46 119.0 . . ?
C38 C37 C42 116.0(3) . . ?
C38 C37 B1 126.0(3) . . ?
C42 C37 B1 118.0(3) . . ?
C30 C29 C34 115.6(3) . . ?
C30 C29 B1 125.6(3) . . ?
C34 C29 B1 118.8(3) . . ?
C55 C54 C53 122.0(3) . . ?
C55 C54 H54 119.0 . . ?
C53 C54 H54 119.0 . . ?
C57 C58 C53 123.0(3) . . ?
C57 C58 H58 118.5 . . ?
C53 C58 H58 118.5 . . ?
C29 C30 C31 122.0(3) . . ?
C29 C30 H30 119.0 . . ?
C31 C30 H30 119.0 . . ?
F1 C35 F3 106.9(3) . . ?
F1 C35 F2 106.5(3) . . ?
F3 C35 F2 105.2(3) . . ?
F1 C35 C31 113.1(3) . . ?
F3 C35 C31 112.8(3) . . ?
F2 C35 C31 111.8(3) . . ?
C41 C42 C37 121.8(3) . . ?
C41 C42 H42 119.1 . . ?
C37 C42 H42 119.1 . . ?
C34 C33 C32 120.7(3) . . ?
C34 C33 C36 120.0(3) . . ?
C32 C33 C36 119.3(3) . . ?
F12B C44 F11A 126.3(6) . . ?
F12B C44 F10B 120.2(8) . . ?
F11A C44 F10B 49.4(5) . . ?
F11A C44 F12A 109.4(4) . . ?
F10B C44 F12A 129.7(5) . . ?
F12B C44 F10A 78.8(7) . . ?
F11A C44 F10A 102.9(4) . . ?
F10B C44 F10A 55.4(6) . . ?
F12A C44 F10A 104.3(4) . . ?
F12B C44 F11B 107.1(7) . . ?
F10B C44 F11B 87.3(7) . . ?
F12A C44 F11B 81.3(6) . . ?
F10A C44 F11B 136.3(5) . . ?
F12B C44 C41 115.9(6) . . ?
F11A C44 C41 113.3(4) . . ?
F10B C44 C41 115.2(5) . . ?
F12A C44 C41 115.1(4) . . ?
F10A C44 C41 110.8(3) . . ?
F11B C44 C41 105.1(5) . . ?
C50 C45 C46 115.4(3) . . ?
C50 C45 B1 124.9(3) . . ?
C46 C45 B1 119.7(3) . . ?
C48 C49 C50 120.5(3) . . ?
C48 C49 C52 120.4(3) . . ?
C50 C49 C52 119.1(3) . . ?
C55 C56 C57 117.7(3) . . ?
C55 C56 H56 121.1 . . ?
C57 C56 H56 121.1 . . ?
C39 C40 C41 118.1(3) . . ?
C39 C40 H40 120.9 . . ?
C41 C40 H40 120.9 . . ?
C32 C31 C30 121.3(3) . . ?
C32 C31 C35 119.6(3) . . ?
C30 C31 C35 119.1(3) . . ?
C53 B1 C29 111.8(3) . . ?
C53 B1 C45 107.3(3) . . ?
C29 B1 C45 110.9(3) . . ?
C53 B1 C37 109.8(3) . . ?
C29 B1 C37 106.2(3) . . ?
C45 B1 C37 110.9(3) . . ?
C47 C48 C49 118.3(3) . . ?
C47 C48 H48 120.8 . . ?
C49 C48 H48 120.8 . . ?
F5A C36 F4B 124.0(6) . . ?
F5A C36 F6A 107.8(6) . . ?
F4B C36 F6A 66.5(5) . . ?
F4B C36 F6B 125.8(5) . . ?
F6A C36 F6B 70.8(5) . . ?
F5A C36 F4A 109.2(6) . . ?
F6A C36 F4A 97.0(6) . . ?
F6B C36 F4A 137.9(5) . . ?
F5A C36 F5B 45.7(4) . . ?
F4B C36 F5B 100.0(5) . . ?
F6A C36 F5B 138.5(5) . . ?
F6B C36 F5B 90.5(5) . . ?
F4A C36 F5B 72.2(5) . . ?
F5A C36 C33 117.6(6) . . ?
F4B C36 C33 115.2(5) . . ?
F6A C36 C33 112.2(4) . . ?
F6B C36 C33 110.9(4) . . ?
F4A C36 C33 111.0(4) . . ?
F5B C36 C33 109.0(4) . . ?
C40 C39 C38 120.8(3) . . ?
C40 C39 C43 120.6(3) . . ?
C38 C39 C43 118.6(3) . . ?
C40 C41 C42 121.1(3) . . ?
C40 C41 C44 118.6(3) . . ?
C42 C41 C44 120.3(3) . . ?
C31 C32 C33 118.0(3) . . ?
C31 C32 H32 121.0 . . ?
C33 C32 H32 121.0 . . ?
C56 C55 C54 121.4(3) . . ?
C56 C55 C59 118.0(3) . . ?
C54 C55 C59 120.6(3) . . ?
C49 C50 C45 122.6(3) . . ?
C49 C50 H50 118.7 . . ?
C45 C50 H50 118.7 . . ?
C56 C57 C58 120.6(4) . . ?
C56 C57 C60 119.7(4) . . ?
C58 C57 C60 119.7(4) . . ?
C37 C38 C39 122.2(3) . . ?
C37 C38 H38 118.9 . . ?
C39 C38 H38 118.9 . . ?
C33 C34 C29 122.4(3) . . ?
C33 C34 H34 118.8 . . ?
C29 C34 H34 118.8 . . ?
F21 C52 F19 105.1(4) . . ?
F21 C52 F20 106.9(4) . . ?
F19 C52 F20 105.7(4) . . ?
F21 C52 C49 113.8(4) . . ?
F19 C52 C49 111.8(3) . . ?
F20 C52 C49 112.8(3) . . ?
C58 C53 C54 115.2(3) . . ?
C58 C53 B1 119.7(3) . . ?
C54 C53 B1 125.1(3) . . ?
C48 C47 C46 121.0(3) . . ?
C48 C47 C51 119.0(3) . . ?
C46 C47 C51 120.0(3) . . ?
F14B C59 F13 98.7(10) . . ?
F14B C59 F15 117.9(9) . . ?
F13 C59 F15 101.0(3) . . ?
F13 C59 F14A 123.6(11) . . ?
F15 C59 F14A 94.0(12) . . ?
F14B C59 C55 113.6(6) . . ?
F13 C59 C55 112.2(4) . . ?
F15 C59 C55 111.8(4) . . ?
F14A C59 C55 111.5(8) . . ?
F7 C43 F8 107.1(4) . . ?
F7 C43 F9 105.3(3) . . ?
F8 C43 F9 105.5(3) . . ?
F7 C43 C39 112.9(3) . . ?
F8 C43 C39 113.2(3) . . ?
F9 C43 C39 112.3(4) . . ?
F23 C51 F22 105.3(4) . . ?
F23 C51 F24 108.3(4) . . ?
F22 C51 F24 104.1(4) . . ?
F23 C51 C47 113.9(3) . . ?
F22 C51 C47 112.2(4) . . ?
F24 C51 C47 112.4(4) . . ?
F17A C60 F16 118.7(6) . . ?
F17A C60 F18 93.6(6) . . ?
F16 C60 F18 98.3(5) . . ?
F17A C60 F17B 47.9(6) . . ?
F16 C60 F17B 85.5(8) . . ?
F18 C60 F17B 134.8(7) . . ?
F17A C60 C57 116.7(4) . . ?
F16 C60 C57 113.8(4) . . ?
F18 C60 C57 111.5(5) . . ?
F17B C60 C57 107.7(6) . . ?
C5 O1 C7 117.6(3) . . ?
O1 C7 H7A 109.5 . . ?
O1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
O1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 C27 C28 178.0(4) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Cl2A C61 Cl1A 111.5(4) . . ?
Cl2A C61 H61A 109.3 . . ?
Cl1A C61 H61A 109.3 . . ?
Cl2A C61 H61B 109.3 . . ?
Cl1A C61 H61B 109.3 . . ?
H61A C61 H61B 108.0 . . ?
Cl1B C62 Cl2B 112.5(11) . . ?
Cl1B C62 H62A 109.1 . . ?
Cl2B C62 H62A 109.1 . . ?
Cl1B C62 H62B 109.1 . . ?
Cl2B C62 H62B 109.1 . . ?
H62A C62 H62B 107.8 . . ?

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
C1 Pd1 P1 C23 60.70(18) . . . . ?
N2 Pd1 P1 C23 -121.86(17) . . . . ?
C1 Pd1 P1 C22 -63.61(18) . . . . ?
N2 Pd1 P1 C22 113.83(17) . . . . ?
C1 Pd1 P1 C21 177.86(17) . . . . ?
N2 Pd1 P1 C21 -4.70(16) . . . . ?
C14 C9 N1 C8 96.6(4) . . . . ?
C10 C9 N1 C8 -88.5(4) . . . . ?
C14 C9 N1 Pd1 -90.0(3) . . . . ?
C10 C9 N1 Pd1 84.9(3) . . . . ?
C1 Pd1 N1 C8 0.6(2) . . . . ?
N2 Pd1 N1 C8 -176.5(2) . . . . ?
C1 Pd1 N1 C9 -173.3(3) . . . . ?
N2 Pd1 N1 C9 9.6(3) . . . . ?
N1 Pd1 N2 C27 7.2(12) . . . . ?
P1 Pd1 N2 C27 -174.6(12) . . . . ?
C10 C9 C14 C13 3.6(5) . . . . ?
N1 C9 C14 C13 178.3(3) . . . . ?
C10 C9 C14 C15 -178.9(3) . . . . ?
N1 C9 C14 C15 -4.2(5) . . . . ?
C5 C6 C1 C2 1.4(5) . . . . ?
C8 C6 C1 C2 -178.5(3) . . . . ?
C5 C6 C1 Pd1 -177.1(2) . . . . ?
C8 C6 C1 Pd1 2.9(3) . . . . ?
N1 Pd1 C1 C2 179.8(4) . . . . ?
P1 Pd1 C1 C2 1.8(4) . . . . ?
N1 Pd1 C1 C6 -1.9(2) . . . . ?
P1 Pd1 C1 C6 -179.9(2) . . . . ?
C6 C1 C2 C3 -1.9(6) . . . . ?
Pd1 C1 C2 C3 176.3(3) . . . . ?
C9 N1 C8 C6 175.1(3) . . . . ?
Pd1 N1 C8 C6 0.8(4) . . . . ?
C5 C6 C8 N1 177.5(3) . . . . ?
C1 C6 C8 N1 -2.6(4) . . . . ?
C1 C6 C5 O1 178.5(3) . . . . ?
C8 C6 C5 O1 -1.5(4) . . . . ?
C1 C6 C5 C4 -0.4(5) . . . . ?
C8 C6 C5 C4 179.6(3) . . . . ?
C13 C14 C15 C16 84.2(4) . . . . ?
C9 C14 C15 C16 -93.2(4) . . . . ?
C13 C14 C15 C17 -36.3(5) . . . . ?
C9 C14 C15 C17 146.3(4) . . . . ?
O1 C5 C4 C3 -179.0(3) . . . . ?
C6 C5 C4 C3 -0.2(5) . . . . ?
C5 C4 C3 C2 -0.2(6) . . . . ?
C1 C2 C3 C4 1.3(7) . . . . ?
C11 C12 C13 C14 0.5(6) . . . . ?
C9 C14 C13 C12 -2.1(6) . . . . ?
C15 C14 C13 C12 -179.6(4) . . . . ?
C24 N3 C21 P1 -59.9(4) . . . . ?
C26 N3 C21 P1 61.5(4) . . . . ?
C23 P1 C21 N3 -51.6(3) . . . . ?
C22 P1 C21 N3 49.6(3) . . . . ?
Pd1 P1 C21 N3 178.9(2) . . . . ?
C13 C12 C11 C10 -0.2(6) . . . . ?
C12 C11 C10 C9 1.5(6) . . . . ?
C12 C11 C10 C18 -177.4(4) . . . . ?
C14 C9 C10 C11 -3.3(5) . . . . ?
N1 C9 C10 C11 -178.1(3) . . . . ?
C14 C9 C10 C18 175.6(3) . . . . ?
N1 C9 C10 C18 0.8(5) . . . . ?
C20 C18 C10 C11 66.5(5) . . . . ?
C19 C18 C10 C11 -58.6(5) . . . . ?
C20 C18 C10 C9 -112.4(4) . . . . ?
C19 C18 C10 C9 122.5(4) . . . . ?
C24 N5 C22 P1 61.0(4) . . . . ?
C25 N5 C22 P1 -59.9(4) . . . . ?
C23 P1 C22 N5 48.6(3) . . . . ?
C21 P1 C22 N5 -50.4(3) . . . . ?
Pd1 P1 C22 N5 -177.6(2) . . . . ?
C21 N3 C24 N5 67.7(4) . . . . ?
C26 N3 C24 N5 -55.2(4) . . . . ?
C22 N5 C24 N3 -68.3(5) . . . . ?
C25 N5 C24 N3 53.8(4) . . . . ?
C23 N4 C25 N5 -68.2(4) . . . . ?
C26 N4 C25 N5 53.7(4) . . . . ?
C22 N5 C25 N4 69.1(5) . . . . ?
C24 N5 C25 N4 -53.0(4) . . . . ?
C25 N4 C23 P1 58.8(4) . . . . ?
C26 N4 C23 P1 -62.1(4) . . . . ?
C22 P1 C23 N4 -48.1(3) . . . . ?
C21 P1 C23 N4 52.2(3) . . . . ?
Pd1 P1 C23 N4 178.8(2) . . . . ?
C24 N3 C26 N4 55.7(4) . . . . ?
C21 N3 C26 N4 -67.3(5) . . . . ?
C23 N4 C26 N3 67.3(4) . . . . ?
C25 N4 C26 N3 -55.0(4) . . . . ?
C34 C29 C30 C31 1.8(5) . . . . ?
B1 C29 C30 C31 -179.8(3) . . . . ?
C38 C37 C42 C41 -2.2(5) . . . . ?
B1 C37 C42 C41 177.1(3) . . . . ?
C47 C46 C45 C50 3.9(5) . . . . ?
C47 C46 C45 B1 -176.7(3) . . . . ?
C29 C30 C31 C32 -0.3(5) . . . . ?
C29 C30 C31 C35 177.5(3) . . . . ?
F1 C35 C31 C32 -138.9(4) . . . . ?
F3 C35 C31 C32 -17.4(5) . . . . ?
F2 C35 C31 C32 100.9(4) . . . . ?
F1 C35 C31 C30 43.3(5) . . . . ?
F3 C35 C31 C30 164.7(3) . . . . ?
F2 C35 C31 C30 -76.9(4) . . . . ?
C30 C29 B1 C53 4.8(4) . . . . ?
C34 C29 B1 C53 -176.8(3) . . . . ?
C30 C29 B1 C45 124.4(3) . . . . ?
C34 C29 B1 C45 -57.2(4) . . . . ?
C30 C29 B1 C37 -115.0(3) . . . . ?
C34 C29 B1 C37 63.4(4) . . . . ?
C50 C45 B1 C53 114.3(4) . . . . ?
C46 C45 B1 C53 -65.0(4) . . . . ?
C50 C45 B1 C29 -8.0(4) . . . . ?
C46 C45 B1 C29 172.6(3) . . . . ?
C50 C45 B1 C37 -125.8(3) . . . . ?
C46 C45 B1 C37 54.9(4) . . . . ?
C38 C37 B1 C53 118.4(3) . . . . ?
C42 C37 B1 C53 -60.8(4) . . . . ?
C38 C37 B1 C29 -120.5(3) . . . . ?
C42 C37 B1 C29 60.3(4) . . . . ?
C38 C37 B1 C45 0.0(5) . . . . ?
C42 C37 B1 C45 -179.2(3) . . . . ?
C50 C49 C48 C47 2.2(5) . . . . ?
C52 C49 C48 C47 -179.3(4) . . . . ?
C34 C33 C36 F5A 88.6(7) . . . . ?
C32 C33 C36 F5A -91.0(7) . . . . ?
C34 C33 C36 F4B -110.9(6) . . . . ?
C32 C33 C36 F4B 69.5(7) . . . . ?
C34 C33 C36 F6A -37.4(7) . . . . ?
C32 C33 C36 F6A 143.0(5) . . . . ?
C34 C33 C36 F6B 39.7(7) . . . . ?
C32 C33 C36 F6B -139.9(5) . . . . ?
C34 C33 C36 F4A -144.6(5) . . . . ?
C32 C33 C36 F4A 35.7(7) . . . . ?
C34 C33 C36 F5B 137.8(5) . . . . ?
C32 C33 C36 F5B -41.8(6) . . . . ?
C41 C40 C39 C38 -1.0(5) . . . . ?
C41 C40 C39 C43 178.8(4) . . . . ?
C39 C40 C41 C42 0.7(5) . . . . ?
C39 C40 C41 C44 179.2(4) . . . . ?
C37 C42 C41 C40 0.9(5) . . . . ?
C37 C42 C41 C44 -177.5(3) . . . . ?
F12B C44 C41 C40 142.7(7) . . . . ?
F11A C44 C41 C40 -59.7(5) . . . . ?
F10B C44 C41 C40 -5.2(8) . . . . ?
F12A C44 C41 C40 173.4(4) . . . . ?
F10A C44 C41 C40 55.4(5) . . . . ?
F11B C44 C41 C40 -99.3(6) . . . . ?
F12B C44 C41 C42 -38.9(8) . . . . ?
F11A C44 C41 C42 118.8(4) . . . . ?
F10B C44 C41 C42 173.3(7) . . . . ?
F12A C44 C41 C42 -8.2(6) . . . . ?
F10A C44 C41 C42 -126.2(4) . . . . ?
F11B C44 C41 C42 79.1(7) . . . . ?
C30 C31 C32 C33 -1.1(5) . . . . ?
C35 C31 C32 C33 -178.8(3) . . . . ?
C34 C33 C32 C31 0.9(6) . . . . ?
C36 C33 C32 C31 -179.5(4) . . . . ?
C57 C56 C55 C54 1.2(6) . . . . ?
C57 C56 C55 C59 -178.5(4) . . . . ?
C53 C54 C55 C56 0.3(5) . . . . ?
C53 C54 C55 C59 -180.0(4) . . . . ?
C48 C49 C50 C45 -1.8(6) . . . . ?
C52 C49 C50 C45 179.6(3) . . . . ?
C46 C45 C50 C49 -1.2(5) . . . . ?
B1 C45 C50 C49 179.4(3) . . . . ?
C55 C56 C57 C58 -0.1(6) . . . . ?
C55 C56 C57 C60 -179.4(5) . . . . ?
C53 C58 C57 C56 -2.6(6) . . . . ?
C53 C58 C57 C60 176.7(5) . . . . ?
C42 C37 C38 C39 1.9(5) . . . . ?
B1 C37 C38 C39 -177.3(3) . . . . ?
C40 C39 C38 C37 -0.4(5) . . . . ?
C43 C39 C38 C37 179.8(3) . . . . ?
C32 C33 C34 C29 0.6(6) . . . . ?
C36 C33 C34 C29 -179.0(4) . . . . ?
C30 C29 C34 C33 -1.9(5) . . . . ?
B1 C29 C34 C33 179.6(3) . . . . ?
C48 C49 C52 F21 -116.1(4) . . . . ?
C50 C49 C52 F21 62.4(5) . . . . ?
C48 C49 C52 F19 124.9(4) . . . . ?
C50 C49 C52 F19 -56.5(5) . . . . ?
C48 C49 C52 F20 5.9(6) . . . . ?
C50 C49 C52 F20 -175.5(4) . . . . ?
C57 C58 C53 C54 4.0(6) . . . . ?
C57 C58 C53 B1 -175.1(4) . . . . ?
C55 C54 C53 C58 -2.8(5) . . . . ?
C55 C54 C53 B1 176.2(3) . . . . ?
C29 B1 C53 C58 56.4(4) . . . . ?
C45 B1 C53 C58 -65.3(4) . . . . ?
C37 B1 C53 C58 174.0(3) . . . . ?
C29 B1 C53 C54 -122.6(3) . . . . ?
C45 B1 C53 C54 115.6(4) . . . . ?
C37 B1 C53 C54 -5.0(5) . . . . ?
C49 C48 C47 C46 0.5(5) . . . . ?
C49 C48 C47 C51 179.1(4) . . . . ?
C45 C46 C47 C48 -3.6(5) . . . . ?
C45 C46 C47 C51 177.8(3) . . . . ?
C56 C55 C59 F14B -160.6(12) . . . . ?
C54 C55 C59 F14B 19.6(13) . . . . ?
C56 C55 C59 F13 -49.8(5) . . . . ?
C54 C55 C59 F13 130.5(4) . . . . ?
C56 C55 C59 F15 62.9(5) . . . . ?
C54 C55 C59 F15 -116.8(4) . . . . ?
C56 C55 C59 F14A 166.7(14) . . . . ?
C54 C55 C59 F14A -13.0(14) . . . . ?
C40 C39 C43 F7 132.4(4) . . . . ?
C38 C39 C43 F7 -47.8(5) . . . . ?
C40 C39 C43 F8 10.5(6) . . . . ?
C38 C39 C43 F8 -169.6(3) . . . . ?
C40 C39 C43 F9 -108.8(4) . . . . ?
C38 C39 C43 F9 71.0(5) . . . . ?
C48 C47 C51 F23 153.7(4) . . . . ?
C46 C47 C51 F23 -27.6(6) . . . . ?
C48 C47 C51 F22 -86.8(5) . . . . ?
C46 C47 C51 F22 91.8(5) . . . . ?
C48 C47 C51 F24 30.1(6) . . . . ?
C46 C47 C51 F24 -151.2(4) . . . . ?
C56 C57 C60 F17A -7.7(9) . . . . ?
C58 C57 C60 F17A 173.0(7) . . . . ?
C56 C57 C60 F16 136.4(5) . . . . ?
C58 C57 C60 F16 -43.0(8) . . . . ?
C56 C57 C60 F18 -113.6(5) . . . . ?
C58 C57 C60 F18 67.1(7) . . . . ?
C56 C57 C60 F17B 43.4(10) . . . . ?
C58 C57 C60 F17B -135.9(8) . . . . ?
C4 C5 O1 C7 3.1(5) . . . . ?
C6 C5 O1 C7 -175.7(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.953
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.380
_refine_diff_density_min         -0.796
_refine_diff_density_rms         0.083

#======================================================================
_iucr_refine_instruction_details 
;
TITL solve1 in P2(1)2(1)2(1)
CELL 0.71073 13.9241 18.1629 25.8152 90.000 90.000 90.000
ZERR 4.0000 0.0013 0.0017 0.0024 0.000 0.000 0.000
LATT -1
SYMM 0.5-X, -Y, 0.5+Z
SYMM 0.5+X, 0.5-Y, -Z
SYMM -X, 0.5+Y, 0.5-Z
SFAC C H N O PD B F CL P
UNIT 244 212 20 4 4 4 96 8 4
MERG 2
FMAP 2
GRID
PLAN 5
TEMP -173
SIZE 0.327 0.339 0.395
OMIT  0 0 4
OMIT  0 4 11
DELU 0.01 0.02
SIMU 0.01 0.02
EADP F14A F14B
DFIX 1.734 0.002 Cl1B C62
DFIX 1.734 0.002 Cl2B C62
HTAB
BOND $H
CONF
EADP F10A F10B F11A F11B F12A F12B
EADP F4A F4B F5A F5B F6A F6B
EADP F17A F17B
EADP CL1A CL1B
EADP CL2A CL2B
L.S. 20
ACTA 52
WGHT    0.047000   10.679300
FVAR       0.08615   0.71035   0.83830   0.70768   0.39721   0.46875
PD1   5    0.024774    0.672071    0.057683    11.00000    0.01424    0.01425 =
         0.01369   -0.00156   -0.00077    0.00028
P1    9    0.010166    0.613896    0.133855    11.00000    0.01801    0.01674 =
         0.01674    0.00089    0.00045    0.00289
C12   1    0.011730    0.643806   -0.160776    11.00000    0.03324    0.03223 =
         0.01642   -0.00783    0.00131   -0.00463
AFIX  43
H12   2    0.006819    0.623381   -0.194550    11.00000   -1.20000
AFIX   0
C9    1    0.027127    0.704418   -0.063109    11.00000    0.01263    0.01651 =
         0.01627   -0.00039   -0.00132   -0.00136
N1    3    0.033199    0.733215   -0.011094    11.00000    0.01026    0.01731 =
         0.01608   -0.00028    0.00118    0.00051
N2    3    0.032589    0.574344    0.015360    11.00000    0.02307    0.01817 =
         0.02175   -0.00044   -0.00092   -0.00023
C6    1    0.034152    0.827545    0.049945    11.00000    0.00830    0.01645 =
         0.01977   -0.00236    0.00170    0.00101
C14   1    0.110684    0.682099   -0.088804    11.00000    0.01733    0.01730 =
         0.02292    0.00086    0.00435   -0.00226
C1    1    0.025551    0.773404    0.088884    11.00000    0.01078    0.01767 =
         0.01857   -0.00246    0.00029    0.00159
C2    1    0.021528    0.796906    0.140188    11.00000    0.02500    0.02233 =
         0.01623   -0.00083   -0.00185    0.00193
AFIX  43
H2    2    0.013816    0.761917    0.167224    11.00000   -1.20000
AFIX   0
C8    1    0.035858    0.802401   -0.002703    11.00000    0.01044    0.01992 =
         0.01547    0.00122    0.00090   -0.00230
AFIX  43
H8    2    0.038890    0.836399   -0.030621    11.00000   -1.20000
AFIX   0
C5    1    0.040706    0.902963    0.062469    11.00000    0.01433    0.01814 =
         0.02436   -0.00004    0.00277   -0.00028
C15   1    0.209111    0.692410   -0.064343    11.00000    0.01430    0.02483 =
         0.02771   -0.00109    0.00617   -0.00031
AFIX  13
H15   2    0.201928    0.693266   -0.025805    11.00000   -1.20000
AFIX   0
C4    1    0.038126    0.924886    0.114041    11.00000    0.02220    0.01703 =
         0.02646   -0.00741    0.00128    0.00013
AFIX  43
H4    2    0.042691    0.975478    0.123051    11.00000   -1.20000
AFIX   0
C3    1    0.028774    0.871553    0.152008    11.00000    0.03080    0.02449 =
         0.02062   -0.00703   -0.00281    0.00162
AFIX  43
H3    2    0.027244    0.886334    0.187299    11.00000   -1.20000
AFIX   0
C13   1    0.100982    0.652993   -0.138086    11.00000    0.02585    0.02832 =
         0.02113   -0.00295    0.00961   -0.00037
AFIX  43
H13   2    0.156869    0.639003   -0.156760    11.00000   -1.20000
AFIX   0
N3    3   -0.006754    0.480501    0.183290    11.00000    0.03579    0.02437 =
         0.04097    0.01315    0.01311    0.00739
C18   1   -0.156195    0.713010   -0.056085    11.00000    0.01061    0.04501 =
         0.01939   -0.00920   -0.00133   -0.00279
AFIX  13
H18   2   -0.137708    0.736664   -0.022556    11.00000   -1.20000
AFIX   0
C21   1    0.000604    0.512248    0.131242    11.00000    0.02939    0.01944 =
         0.03189    0.00261    0.00657    0.00344
AFIX  23
H21A  2   -0.056775    0.498350    0.110816    11.00000   -1.20000
H21B  2    0.057836    0.491871    0.113573    11.00000   -1.20000
AFIX   0
N5    3    0.085858    0.577299    0.228407    11.00000    0.03063    0.04307 =
         0.02364    0.00972   -0.00032    0.01311
C16   1    0.252458    0.765244   -0.082080    11.00000    0.02607    0.02663 =
         0.02974   -0.00072   -0.00164   -0.00803
AFIX 137
H16A  2    0.254497    0.766595   -0.120014    11.00000   -1.50000
H16B  2    0.317768    0.769898   -0.068313    11.00000   -1.50000
H16C  2    0.212977    0.806059   -0.069314    11.00000   -1.50000
AFIX   0
C20   1   -0.211933    0.643602   -0.043424    11.00000    0.01999    0.05989 =
         0.04326    0.00173    0.01384   -0.00086
AFIX 137
H20A  2   -0.238650    0.622816   -0.075355    11.00000   -1.50000
H20B  2   -0.264283    0.655506   -0.019472    11.00000   -1.50000
H20C  2   -0.168895    0.607617   -0.027260    11.00000   -1.50000
AFIX   0
C11   1   -0.070021    0.664298   -0.134359    11.00000    0.02231    0.03314 =
         0.02101   -0.00625   -0.00263   -0.00532
AFIX  43
H11   2   -0.131054    0.657956   -0.150190    11.00000   -1.20000
AFIX   0
C10   1   -0.064366    0.694178   -0.084767    11.00000    0.01539    0.02648 =
         0.01711   -0.00333    0.00182   -0.00101
N4    3   -0.091507    0.585813    0.222919    11.00000    0.02559    0.03386 =
         0.02377    0.01078    0.00660    0.00973
C19   1   -0.216997    0.768640   -0.086532    11.00000    0.02765    0.05118 =
         0.04626   -0.00217    0.00674    0.01479
AFIX 137
H19A  2   -0.235421    0.747206   -0.119923    11.00000   -1.50000
H19B  2   -0.179500    0.813526   -0.092427    11.00000   -1.50000
H19C  2   -0.274893    0.780711   -0.066687    11.00000   -1.50000
AFIX   0
C22   1    0.107129    0.621691    0.182358    11.00000    0.02011    0.03378 =
         0.02161    0.00078   -0.00240    0.00574
AFIX  23
H22A  2    0.168390    0.604941    0.166867    11.00000   -1.20000
H22B  2    0.114763    0.673903    0.192569    11.00000   -1.20000
AFIX   0
C24   1    0.077170    0.498617    0.214807    11.00000    0.03488    0.03885 =
         0.04215    0.01809    0.00582    0.01429
AFIX  23
H24A  2    0.135670    0.483480    0.195790    11.00000   -1.20000
H24B  2    0.074447    0.469504    0.247195    11.00000   -1.20000
AFIX   0
C25   1   -0.004556    0.601607    0.252963    11.00000    0.03653    0.04364 =
         0.02029    0.00918    0.00171    0.01028
AFIX  23
H25A  2   -0.010272    0.577391    0.287181    11.00000   -1.20000
H25B  2   -0.000908    0.655360    0.259007    11.00000   -1.20000
AFIX   0
C23   1   -0.095103    0.630331    0.175699    11.00000    0.02052    0.02648 =
         0.02003    0.00415    0.00232    0.00576
AFIX  23
H23A  2   -0.097636    0.683105    0.185194    11.00000   -1.20000
H23B  2   -0.154371    0.618393    0.156251    11.00000   -1.20000
AFIX   0
C17   1    0.277651    0.629775   -0.079352    11.00000    0.01798    0.02618 =
         0.07902   -0.00641   -0.00128    0.00319
AFIX 137
H17A  2    0.246541    0.582300   -0.072730    11.00000   -1.50000
H17B  2    0.336513    0.633368   -0.058695    11.00000   -1.50000
H17C  2    0.293666    0.633658   -0.116218    11.00000   -1.50000
AFIX   0
C26   1   -0.093177    0.506746    0.210154    11.00000    0.03029    0.03196 =
         0.03978    0.01260    0.00972    0.00438
AFIX  23
H26A  2   -0.101050    0.478313    0.242596    11.00000   -1.20000
H26B  2   -0.149807    0.496702    0.188068    11.00000   -1.20000
AFIX   0
F3    7    0.309355    0.102732   -0.087953    11.00000    0.03277    0.05171 =
         0.03266   -0.00979   -0.00917   -0.01682
C46   1    0.638836    0.279130    0.170627    11.00000    0.02327    0.01852 =
         0.01523    0.00096    0.00205    0.00182
AFIX  43
H46   2    0.596016    0.309311    0.189859    11.00000   -1.20000
AFIX   0
C37   1    0.485785    0.358560    0.096278    11.00000    0.01688    0.01802 =
         0.01698    0.00013    0.00402    0.00189
F2    7    0.342214    0.040884   -0.019865    11.00000    0.03543    0.02058 =
         0.06375    0.00137   -0.01758   -0.00557
F1    7    0.239486    0.128542   -0.016281    11.00000    0.01348    0.04287 =
         0.06363   -0.02263    0.00540   -0.00555
C29   1    0.484505    0.235132    0.042698    11.00000    0.01230    0.01710 =
         0.02040    0.00188    0.00221   -0.00025
F15   7    0.234034    0.281168    0.286552    11.00000    0.05238    0.07172 =
         0.02855   -0.01661    0.00510    0.00352
C54   1    0.357461    0.277018    0.172102    11.00000    0.01877    0.01955 =
         0.01686   -0.00115   -0.00137    0.00062
AFIX  43
H54   2    0.361044    0.329194    0.170401    11.00000   -1.20000
AFIX   0
C58   1    0.414047    0.158709    0.148978    11.00000    0.02759    0.02345 =
         0.02403   -0.00008    0.01007    0.00099
AFIX  43
H58   2    0.458489    0.127898    0.131380    11.00000   -1.20000
AFIX   0
F23   7    0.718133    0.365758    0.248564    11.00000    0.10229    0.03521 =
         0.05279   -0.02421   -0.04665    0.02720
C30   1    0.410233    0.188425    0.027387    11.00000    0.01209    0.01694 =
         0.02046    0.00072    0.00390    0.00121
AFIX  43
H30   2    0.363472    0.174008    0.052191    11.00000   -1.20000
AFIX   0
F8    7    0.580195    0.609776    0.123312    11.00000    0.03629    0.01682 =
         0.05619   -0.00346    0.00074   -0.00261
C35   1    0.323193    0.109544   -0.036754    11.00000    0.01443    0.02498 =
         0.03151   -0.00429   -0.00315    0.00254
C42   1    0.396884    0.385153    0.078398    11.00000    0.01413    0.01850 =
         0.01850    0.00176    0.00250    0.00039
AFIX  43
H42   2    0.348826    0.350984    0.068180    11.00000   -1.20000
AFIX   0
C33   1    0.541627    0.229477   -0.046898    11.00000    0.02047    0.03841 =
         0.02227   -0.00580    0.00323   -0.00787
C44   1    0.280133    0.486513    0.058023    11.00000    0.02085    0.03205 =
         0.04210    0.00105   -0.00469    0.01011
C45   1    0.607194    0.248213    0.123398    11.00000    0.01729    0.01134 =
         0.01967    0.00263    0.00220   -0.00308
C49   1    0.763063    0.185893    0.119445    11.00000    0.01699    0.02129 =
         0.02587   -0.00266   -0.00187    0.00168
C56   1    0.280738    0.168861    0.208294    11.00000    0.02622    0.02962 =
         0.01787    0.00330    0.00638   -0.00335
AFIX  43
H56   2    0.233098    0.146936    0.229648    11.00000   -1.20000
AFIX   0
C40   1    0.445697    0.511758    0.089015    11.00000    0.02207    0.01725 =
         0.02833    0.00475    0.00369    0.00311
AFIX  43
H40   2    0.432006    0.562935    0.087221    11.00000   -1.20000
AFIX   0
C31   1    0.402482    0.162065   -0.023580    11.00000    0.01253    0.01908 =
         0.02528   -0.00053   -0.00380    0.00264
B1    6    0.499834    0.268538    0.101210    11.00000    0.01223    0.01656 =
         0.01885    0.00154    0.00261   -0.00159
F19   7    0.786848    0.068861    0.084011    11.00000    0.04494    0.02376 =
         0.09696   -0.01953    0.01712    0.00390
F13   7    0.130180    0.270272    0.229954    11.00000    0.03090    0.09969 =
         0.05247   -0.02208    0.00312    0.02100
F9    7    0.683047    0.541710    0.084772    11.00000    0.02779    0.03071 =
         0.08676   -0.00821    0.01539   -0.00733
F7    7    0.653092    0.524019    0.164410    11.00000    0.06410    0.03644 =
         0.07045    0.01353   -0.04129   -0.02149
C48   1    0.793544    0.219887    0.164588    11.00000    0.01952    0.02347 =
         0.02303    0.00090   -0.00714   -0.00072
AFIX  43
H48   2    0.856119    0.211262    0.177940    11.00000   -1.20000
AFIX   0
C36   1    0.613467    0.252261   -0.086785    11.00000    0.03091    0.07364 =
         0.02190   -0.01564    0.01137   -0.01801
F21   7    0.851777    0.156937    0.044582    11.00000    0.06571    0.04827 =
         0.04359   -0.00592    0.02464    0.01229
C39   1    0.534095    0.486987    0.105376    11.00000    0.01967    0.01853 =
         0.02452    0.00243    0.00127    0.00119
C41   1    0.377476    0.460098    0.075281    11.00000    0.01873    0.02257 =
         0.02242    0.00382    0.00309    0.00409
C32   1    0.467698    0.181501   -0.060800    11.00000    0.01695    0.02874 =
         0.02038   -0.00349    0.00045   -0.00003
AFIX  43
H32   2    0.462797    0.162887   -0.095089    11.00000   -1.20000
AFIX   0
C55   1    0.288692    0.244518    0.204187    11.00000    0.02145    0.02744 =
         0.01629    0.00001    0.00425    0.00301
F22   7    0.744975    0.261682    0.280000    11.00000    0.11665    0.06095 =
         0.01860    0.00036   -0.00862    0.02743
C50   1    0.672334    0.200781    0.099155    11.00000    0.01744    0.01791 =
         0.01943   -0.00463   -0.00180    0.00153
AFIX  43
H50   2    0.654019    0.177797    0.067609    11.00000   -1.20000
AFIX   0
C57   1    0.344780    0.126003    0.180131    11.00000    0.03404    0.02242 =
         0.02845    0.00060    0.01158   -0.00143
C38   1    0.553598    0.411508    0.108752    11.00000    0.01680    0.02002 =
         0.02142    0.00231    0.00270   -0.00044
AFIX  43
H38   2    0.615385    0.396084    0.119969    11.00000   -1.20000
AFIX   0
C34   1    0.549217    0.255639    0.003407    11.00000    0.01375    0.02571 =
         0.02125   -0.00104    0.00316   -0.00563
AFIX  43
H34   2    0.599949    0.288600    0.011633    11.00000   -1.20000
AFIX   0
C52   1    0.827745    0.134220    0.091206    11.00000    0.02013    0.03420 =
         0.04010   -0.01062   -0.00125    0.00519
C53   1    0.421345    0.234958    0.142337    11.00000    0.01648    0.02161 =
         0.01654   -0.00021    0.00041   -0.00103
PART 1
F12A  7    0.221414    0.433892    0.040273    21.00000    0.02654    0.05886 =
         0.06432    0.00468   -0.01018    0.01307
PART 0
C47   1    0.730458    0.266776    0.189768    11.00000    0.02820    0.02142 =
         0.01703    0.00187   -0.00492   -0.00160
F20   7    0.909061    0.120894    0.116580    11.00000    0.03486    0.10147 =
         0.06715   -0.04185   -0.02217    0.04229
C59   1    0.221423    0.291094    0.235477    11.00000    0.03595    0.03622 =
         0.02594    0.00218    0.01520    0.00824
PART 1
F11A  7    0.235597    0.525300    0.093062    21.00000    0.02654    0.05886 =
         0.06432    0.00468   -0.01018    0.01307
PART 0
C43   1    0.611354    0.540244    0.119786    11.00000    0.02705    0.01983 =
         0.04715    0.00324   -0.00475   -0.00083
PART 1
F10A  7    0.288264    0.534904    0.017467    21.00000    0.02654    0.05886 =
         0.06432    0.00468   -0.01018    0.01307
PART 0
F16   7    0.346723    0.012002    0.138613    11.00000    0.18590    0.02409 =
         0.08129   -0.01186    0.05169   -0.02652
F24   7    0.856068    0.314702    0.240497    11.00000    0.04478    0.15906 =
         0.06461   -0.06624   -0.00684   -0.02009
C51   1    0.761772    0.303077    0.239081    11.00000    0.03705    0.03942 =
         0.02372   -0.00805   -0.01079    0.00729
PART 1
F17A  7    0.280320    0.017338    0.216038    41.00000    0.11763    0.01985 =
         0.10935    0.02017    0.08450    0.00592
PART 2
F11B  7    0.220037    0.479009    0.102429   -21.00000    0.02654    0.05886 =
         0.06432    0.00468   -0.01018    0.01307
PART 0
C60   1    0.338482    0.044100    0.182879    11.00000    0.08729    0.02316 =
         0.05887    0.00386    0.04845    0.00066
F18   7    0.416902    0.014665    0.206211    11.00000    0.18295    0.04212 =
         0.20201    0.02343   -0.03175    0.02939
O1    4    0.050935    0.949381    0.021606    11.00000    0.03347    0.01333 =
         0.02650   -0.00094    0.00241   -0.00324
C7    1    0.064687    1.026161    0.032561    11.00000    0.05044    0.01571 =
         0.03658   -0.00070    0.00620   -0.00753
AFIX 137
H7A   2    0.008991    1.045057    0.051585    11.00000   -1.50000
H7B   2    0.071763    1.053324   -0.000017    11.00000   -1.50000
H7C   2    0.122692    1.032511    0.053592    11.00000   -1.50000
PART 1
AFIX   0
CL2A  8    0.673764    0.016250    0.188524    31.00000    0.18083    0.06316 =
         0.04768   -0.01191    0.00028   -0.03939
PART 0
C27   1    0.040541    0.531753   -0.016350    11.00000    0.02044    0.01831 =
         0.02437    0.00056    0.00048   -0.00282
C28   1    0.049589    0.479175   -0.058243    11.00000    0.04130    0.02914 =
         0.03189   -0.01564    0.01004   -0.01001
AFIX 137
H28A  2    0.009499    0.494832   -0.087435    11.00000   -1.50000
H28B  2    0.028582    0.430555   -0.046302    11.00000   -1.50000
H28C  2    0.116810    0.476559   -0.069339    11.00000   -1.50000
PART 1
AFIX   0
C61   1    0.669142    0.084469    0.235349    31.00000    0.06157    0.05434 =
         0.03334    0.00451   -0.00451   -0.02924
AFIX  23
H61A  2    0.622594    0.122734    0.224600    31.00000   -1.20000
H61B  2    0.733049    0.107953    0.238431    31.00000   -1.20000
AFIX   0
CL1A  8    0.635269    0.049096    0.295335    31.00000    0.06442    0.13877 =
         0.03735    0.01109    0.00435   -0.03035
PART 2
F10B  7    0.266231    0.558449    0.061585   -21.00000    0.02654    0.05886 =
         0.06432    0.00468   -0.01018    0.01307
F12B  7    0.241730    0.450501    0.022114   -21.00000    0.02654    0.05886 =
         0.06432    0.00468   -0.01018    0.01307
CL1B  8    0.581689    0.148609    0.286651   -31.00000    0.06442    0.13877 =
         0.03735    0.01109    0.00435   -0.03035
F17B  7    0.236326    0.023850    0.179594   -41.00000    0.11763    0.01985 =
         0.10935    0.02017    0.08450    0.00592
PART 1
F14A  7    0.250014    0.362315    0.236576    51.00000    0.09510    0.02906 =
         0.09674    0.01677    0.07450    0.02895
PART 2
F14B  7    0.213672    0.358304    0.218483   -51.00000    0.09510    0.02906 =
         0.09674    0.01677    0.07450    0.02895
CL2B  8    0.651949    0.004624    0.258765   -31.00000    0.18083    0.06316 =
         0.04768   -0.01191    0.00028   -0.03939
PART 1
F6A   7    0.641112    0.324291   -0.081105    61.00000    0.05767    0.07596 =
         0.04320   -0.00725    0.02944   -0.01700
F4A   7    0.569459    0.260114   -0.136299    61.00000    0.05767    0.07596 =
         0.04320   -0.00725    0.02944   -0.01700
PART 2
F6B   7    0.704730    0.254513   -0.065987   -61.00000    0.05767    0.07596 =
         0.04320   -0.00725    0.02944   -0.01700
F5B   7    0.639244    0.189007   -0.117466   -61.00000    0.05767    0.07596 =
         0.04320   -0.00725    0.02944   -0.01700
PART 1
F5A   7    0.683343    0.216374   -0.090952    61.00000    0.05767    0.07596 =
         0.04320   -0.00725    0.02944   -0.01700
PART 2
F4B   7    0.581567    0.294076   -0.121820   -61.00000    0.05767    0.07596 =
         0.04320   -0.00725    0.02944   -0.01700
C62   1    0.606307    0.087710    0.236663   -31.00000    0.07643    0.07643 =
         0.05171    0.00617   -0.00244   -0.04118
AFIX  23
H62A  2    0.653290    0.110532    0.212774   -31.00000   -1.20000
H62B  2    0.546601    0.078314    0.216917   -31.00000   -1.20000
HKLF 4
 
REM  solve1 in P2(1)2(1)2(1)
REM R1 =  0.0444 for  14024 Fo > 4sig(Fo)  and  0.0481 for all  14992 data
REM    891 parameters refined using   1009 restraints
 
END  
     
WGHT      0.0470     10.6798 
REM Highest difference peak  1.380,  deepest hole -0.796,  1-sigma level  0.083
Q1    1   0.6831  0.2995 -0.0728  11.00000  0.05    1.38
Q2    1   0.6086  0.3189 -0.0984  11.00000  0.05    0.96
Q3    1   0.6179  0.3345 -0.0842  11.00000  0.05    0.82
Q4    1   0.2803  0.5603  0.0358  11.00000  0.05    0.82
Q5    1   0.1502  0.3232  0.2153  11.00000  0.05    0.74
;

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