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

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

data_170513
_database_code_depnum_ccdc_archive 'CCDC 1912139'
loop_
_audit_author_name
_audit_author_address
'Jie Su'
;University of Chinese Academy of Sciences
China
;
_audit_update_record             
;
2019-04-25 deposited with the CCDC.	2019-09-11 downloaded from the CCDC.
;
_audit_creation_date             2017-05-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.08.25 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H11 F10 N3 O2, 0.5(C6 H14)'
_chemical_formula_sum            'C35 H18 F10 N3 O2'
_chemical_formula_weight         702.52
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C30 F10 N3 O2 H10 Cl3'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.1406(4)
_cell_length_b                   14.7364(6)
_cell_length_c                   36.6510(19)
_cell_angle_alpha                90
_cell_angle_beta                 95.557(4)
_cell_angle_gamma                90
_cell_volume                     5988.8(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6720
_cell_measurement_temperature    180.00(10)
_cell_measurement_theta_max      28.4260
_cell_measurement_theta_min      3.4690
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.141
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50742
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2840
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0568
_diffrn_reflns_av_unetI/netI     0.0690
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            42310
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.214
_diffrn_reflns_theta_max         27.449
_diffrn_reflns_theta_min         2.945
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      180.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3914
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -12.00   83.00   1.0000   55.0000
omega____ theta____ kappa____ phi______ frames
    -       13.4628   57.0000   90.0000 95

#__ type_ start__ end____ width___ exp.time_
  2 omega  -12.00   83.00   1.0000   55.0000
omega____ theta____ kappa____ phi______ frames
    -       13.4628   57.0000  -30.0000 95

#__ type_ start__ end____ width___ exp.time_
  3 omega   -6.00   89.00   1.0000   55.0000
omega____ theta____ kappa____ phi______ frames
    -       13.4628   77.0000 -180.0000 95
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0073299000
_diffrn_orient_matrix_UB_12      -0.0094681000
_diffrn_orient_matrix_UB_13      0.0186159000
_diffrn_orient_matrix_UB_21      -0.0041097000
_diffrn_orient_matrix_UB_22      -0.0470347000
_diffrn_orient_matrix_UB_23      -0.0040965000
_diffrn_orient_matrix_UB_31      0.0634155000
_diffrn_orient_matrix_UB_32      -0.0041307000
_diffrn_orient_matrix_UB_33      0.0037963000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7585
_reflns_number_total             13697
_reflns_odcompleteness_completeness 99.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.322
_refine_diff_density_min         -0.305
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     903
_refine_ls_number_reflns         13697
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1242
_refine_ls_R_factor_gt           0.0634
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0548P)²+4.2670P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1403
_refine_ls_wR_factor_ref         0.1699
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C136(H13A,H13B), C144(H14A,H14B), C1(H1A,H1B), C4AA(H4AA,H4AB)
2.b Aromatic/amide H refined with riding coordinates:
 N69(H69), N88(H88), C64(H64), C82(H82), C90(H90), C112(H112), C1BA(H1BA),
 C3(H3), C11(H11), C15(H15), C31(H31), C50(H50), C54(H54), C56(H56), C80(H80),
 C84(H84), C94(H94), C97(H97), C100(H100), C110(H110), C127(H127), C131(H131)
2.c Idealised Me refined as rotating group:
 C6AA(H6AA,H6AB,H6AC), C14(H14C,H14D,H14E)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F6BA F 1.09050(15) 0.72951(12) 0.34354(5) 0.0439(4) Uani 1 1 d . . . . .
F7 F 0.78454(16) 0.53312(13) 0.37578(5) 0.0519(5) Uani 1 1 d . . . . .
F3BA F 1.24400(15) 0.65550(14) 0.39649(5) 0.0537(5) Uani 1 1 d . . . . .
F4BA F 0.65435(18) 1.04789(14) 0.38791(7) 0.0694(7) Uani 1 1 d . . . . .
F1AA F 0.31648(18) 0.85789(14) 0.38734(6) 0.0620(6) Uani 1 1 d . . . . .
F19 F 0.29461(17) 0.44691(13) 0.37718(6) 0.0621(6) Uani 1 1 d . . . . .
F2AA F 1.16928(17) 0.52060(14) 0.43873(5) 0.0576(5) Uani 1 1 d . . . . .
F32 F 0.93985(17) 0.45886(13) 0.42804(5) 0.0555(5) Uani 1 1 d . . . . .
F33 F -0.1038(2) 0.15532(13) 0.42060(5) 0.0605(6) Uani 1 1 d . . . . .
F38 F 0.06023(19) -0.12342(12) 0.38859(5) 0.0583(5) Uani 1 1 d . . . . .
F44 F 0.67249(17) 0.46757(14) 0.44393(5) 0.0591(5) Uani 1 1 d . . . . .
F46 F 0.58450(17) 0.22033(14) 0.36579(6) 0.0644(6) Uani 1 1 d . . . . .
F52 F 0.45010(19) 0.53534(13) 0.42556(6) 0.0623(6) Uani 1 1 d . . . . .
F55 F -0.1724(2) 0.07963(18) 0.48178(6) 0.0840(8) Uani 1 1 d . . . . .
O5AA O 0.41686(19) 0.91956(15) 0.22441(6) 0.0439(5) Uani 1 1 d . . . . .
F59 F 0.25609(19) 0.93810(15) 0.44898(6) 0.0678(6) Uani 1 1 d . . . . .
F67 F -0.0075(2) -0.19812(14) 0.44963(6) 0.0695(6) Uani 1 1 d . . . . .
N69 N 0.67571(19) 0.79564(15) 0.33404(6) 0.0280(5) Uani 1 1 d . . . . .
H69 H 0.657450 0.799384 0.310189 0.034 Uiso 1 1 calc R . . . .
F72 F 0.73987(17) 0.30976(16) 0.41410(6) 0.0719(7) Uani 1 1 d . . . . .
O79 O -0.0815(2) 0.03295(15) 0.24115(6) 0.0459(6) Uani 1 1 d . . . . .
O8BA O 0.2406(2) 0.24671(16) 0.21815(6) 0.0494(6) Uani 1 1 d . . . . .
N88 N 0.1782(2) 0.16607(15) 0.34878(6) 0.0310(5) Uani 1 1 d . . . . .
H88 H 0.158622 0.160733 0.325029 0.037 Uiso 1 1 calc R . . . .
N93 N 0.2629(2) 0.23946(16) 0.28327(6) 0.0334(6) Uani 1 1 d . . . . .
F99 F 0.3930(2) 1.07360(17) 0.48000(6) 0.0787(7) Uani 1 1 d . . . . .
N102 N 0.0029(2) 0.06691(16) 0.30170(6) 0.0331(6) Uani 1 1 d . . . . .
F8AA F -0.1280(2) -0.09811(17) 0.49631(6) 0.0757(7) Uani 1 1 d . . . . .
N9AA N 0.5005(2) 0.89157(16) 0.28535(6) 0.0329(5) Uani 1 1 d . . . . .
O0AA O 0.7500(2) 0.71239(18) 0.20476(6) 0.0603(7) Uani 1 1 d . . . . .
F0BA F 0.5898(2) 1.13128(18) 0.44835(8) 0.0984(9) Uani 1 1 d . . . . .
N116 N 0.7651(2) 0.72025(16) 0.26969(6) 0.0352(6) Uani 1 1 d . . . . .
C4 C 0.7642(2) 0.74195(18) 0.35094(7) 0.0292(6) Uani 1 1 d . . . . .
C8 C 0.6197(2) 0.84275(19) 0.35970(8) 0.0307(6) Uani 1 1 d . . . . .
C9 C 1.0512(3) 0.66243(19) 0.36403(8) 0.0327(7) Uani 1 1 d . . . . .
C12 C 0.2687(3) 0.22005(19) 0.36490(8) 0.0330(7) Uani 1 1 d . . . . .
C13 C -0.0318(3) 0.03542(19) 0.33579(8) 0.0340(7) Uani 1 1 d . . . . .
C24 C 0.9327(3) 0.63450(19) 0.35803(8) 0.0323(6) Uani 1 1 d . . . . .
C26 C 0.8428(2) 0.68368(19) 0.33239(8) 0.0305(6) Uani 1 1 d . . . . .
C29 C 0.3447(3) 0.28619(19) 0.30850(8) 0.0349(7) Uani 1 1 d . . . . .
C34 C 0.8444(3) 0.67426(19) 0.29576(8) 0.0338(7) Uani 1 1 d . . . . .
C35 C 0.4853(3) 0.95213(19) 0.38547(8) 0.0342(7) Uani 1 1 d . . . . .
C41 C 0.4679(3) 0.92823(19) 0.31870(9) 0.0354(7) Uani 1 1 d . . . . .
C45 C 0.1228(3) 0.12171(19) 0.37553(8) 0.0331(7) Uani 1 1 d . . . . .
C7BA C 0.5236(2) 0.90664(19) 0.35199(8) 0.0317(6) Uani 1 1 d . . . . .
C57 C 0.4247(3) 0.9298(2) 0.26070(9) 0.0364(7) Uani 1 1 d . . . . .
C62 C 0.3462(3) 0.27724(19) 0.34528(8) 0.0340(7) Uani 1 1 d . . . . .
C64 C 0.7632(3) 0.7544(2) 0.38847(8) 0.0360(7) Uani 1 1 d . . . . .
H64 H 0.814377 0.725032 0.407068 0.043 Uiso 1 1 calc R . . . .
C68 C 0.0234(3) 0.06007(19) 0.36865(8) 0.0325(6) Uani 1 1 d . . . . .
C71 C -0.0104(3) 0.0869(2) 0.22025(8) 0.0364(7) Uani 1 1 d . . . . .
C75 C 0.4930(3) 0.8677(2) 0.20427(8) 0.0373(7) Uani 1 1 d . . . . .
C78 C 0.4347(3) 0.3310(2) 0.36973(8) 0.0349(7) Uani 1 1 d . . . . .
C82 C 0.6745(3) 0.8172(2) 0.39401(8) 0.0370(7) Uani 1 1 d . . . . .
H82 H 0.654471 0.838954 0.417044 0.044 Uiso 1 1 calc R . . . .
C86 C -0.0196(3) 0.0183(2) 0.40234(8) 0.0341(7) Uani 1 1 d . . . . .
C90 C 0.0832(3) 0.1413(2) 0.23449(8) 0.0363(7) Uani 1 1 d . . . . .
H90 H 0.105440 0.145585 0.260117 0.044 Uiso 1 1 calc R . . . .
C92 C 0.1431(3) 0.1892(2) 0.20933(8) 0.0361(7) Uani 1 1 d . . . . .
C7AA C 1.1307(3) 0.6251(2) 0.39074(8) 0.0372(7) Uani 1 1 d . . . . .
C104 C -0.0736(3) 0.0272(2) 0.27784(8) 0.0384(7) Uani 1 1 d . . . . .
C106 C 0.2913(3) 0.2683(2) 0.25172(8) 0.0390(7) Uani 1 1 d . . . . .
C107 C 0.8986(3) 0.5642(2) 0.38012(9) 0.0373(7) Uani 1 1 d . . . . .
C112 C 0.1809(3) 0.1481(2) 0.40921(8) 0.0389(7) Uani 1 1 d . . . . .
H112 H 0.162117 0.127946 0.432613 0.047 Uiso 1 1 calc R . . . .
C1BA C 0.2709(3) 0.2090(2) 0.40255(8) 0.0406(7) Uani 1 1 d . . . . .
H1BA H 0.324609 0.238074 0.420581 0.049 Uiso 1 1 calc R . . . .
C2BA C -0.0331(3) -0.1110(2) 0.44208(9) 0.0467(8) Uani 1 1 d . . . . .
C3 C 0.1113(3) 0.1846(2) 0.17207(8) 0.0417(8) Uani 1 1 d . . . . .
H3 H 0.154093 0.218650 0.155537 0.050 Uiso 1 1 calc R . . . .
C5 C 0.7970(3) 0.6911(2) 0.23868(9) 0.0445(8) Uani 1 1 d . . . . .
C11 C 0.3671(3) 0.9909(2) 0.31131(10) 0.0436(8) Uani 1 1 d . . . . .
H11 H 0.328713 1.024984 0.328873 0.052 Uiso 1 1 calc R . . . .
C15 C -0.1344(3) -0.0253(2) 0.32942(9) 0.0433(8) Uani 1 1 d . . . . .
H15 H -0.174689 -0.055549 0.347609 0.052 Uiso 1 1 calc R . . . .
C18 C 1.0929(3) 0.5568(2) 0.41243(8) 0.0399(7) Uani 1 1 d . . . . .
C23 C 0.3851(3) 0.9253(2) 0.40202(9) 0.0411(7) Uani 1 1 d . . . . .
C27 C 0.5537(3) 1.0209(2) 0.40227(10) 0.0464(8) Uani 1 1 d . . . . .
C5BA C 0.9764(3) 0.5257(2) 0.40705(8) 0.0389(7) Uani 1 1 d . . . . .
C31 C 0.5875(3) 0.8153(2) 0.21922(9) 0.0427(8) Uani 1 1 d . . . . .
H31 H 0.607381 0.811619 0.244975 0.051 Uiso 1 1 calc R . . . .
C3AA C 0.6519(3) 0.7687(2) 0.19511(8) 0.0411(7) Uani 1 1 d . . . . .
C39 C 0.4833(3) 0.4577(2) 0.41037(9) 0.0417(8) Uani 1 1 d . . . . .
C42 C 0.4051(3) 0.4118(2) 0.38566(9) 0.0410(7) Uani 1 1 d . . . . .
C50 C 0.6249(3) 0.7727(2) 0.15781(8) 0.0446(8) Uani 1 1 d . . . . .
H50 H 0.671086 0.739489 0.141888 0.054 Uiso 1 1 calc R . . . .
C54 C 0.3396(3) 0.9912(2) 0.27529(10) 0.0461(8) Uani 1 1 d . . . . .
H54 H 0.277162 1.024559 0.261850 0.055 Uiso 1 1 calc R . . . .
C56 C 0.0165(3) 0.1298(2) 0.15928(9) 0.0464(8) Uani 1 1 d . . . . .
H56 H -0.006723 0.126225 0.133684 0.056 Uiso 1 1 calc R . . . .
C61 C 0.5967(3) 0.4238(2) 0.41962(9) 0.0433(8) Uani 1 1 d . . . . .
C65 C 0.3538(3) 0.9650(2) 0.43369(9) 0.0459(8) Uani 1 1 d . . . . .
C77 C 0.5227(3) 1.0623(3) 0.43355(11) 0.0579(10) Uani 1 1 d . . . . .
C80 C 0.9262(3) 0.6170(2) 0.27727(9) 0.0463(8) Uani 1 1 d . . . . .
H80 H 0.988536 0.579611 0.288579 0.056 Uiso 1 1 calc R . . . .
C81 C -0.0795(3) 0.0671(2) 0.42695(9) 0.0427(8) Uani 1 1 d . . . . .
C84 C 0.4235(3) 0.3431(2) 0.28897(9) 0.0447(8) Uani 1 1 d . . . . .
H84 H 0.486351 0.381088 0.299629 0.054 Uiso 1 1 calc R . . . .
C91 C 0.0017(3) -0.0717(2) 0.41067(9) 0.0412(7) Uani 1 1 d . . . . .
C94 C -0.1613(3) -0.0307(2) 0.29319(9) 0.0489(9) Uani 1 1 d . . . . .
H94 H -0.224138 -0.064866 0.280302 0.059 Uiso 1 1 calc R . . . .
C97 C 0.3913(3) 0.3322(2) 0.25348(10) 0.0495(9) Uani 1 1 d . . . . .
H97 H 0.425975 0.359900 0.233575 0.059 Uiso 1 1 calc R . . . .
C100 C -0.0453(3) 0.0797(2) 0.18337(8) 0.0414(7) Uani 1 1 d . . . . .
H100 H -0.110300 0.041289 0.174614 0.050 Uiso 1 1 calc R . . . .
C103 C -0.0930(3) -0.0606(3) 0.46554(9) 0.0509(9) Uani 1 1 d . . . . .
C110 C 0.4630(3) 0.8739(2) 0.16703(9) 0.0477(8) Uani 1 1 d . . . . .
H110 H 0.397444 0.910753 0.157439 0.057 Uiso 1 1 calc R . . . .
C113 C 0.5504(3) 0.2991(2) 0.37995(9) 0.0444(8) Uani 1 1 d . . . . .
C115 C 0.6302(3) 0.3439(2) 0.40444(9) 0.0476(8) Uani 1 1 d . . . . .
C121 C 0.4232(3) 1.0334(3) 0.44926(9) 0.0519(9) Uani 1 1 d . . . . .
C127 C 0.8969(3) 0.6273(3) 0.24173(9) 0.0570(10) Uani 1 1 d . . . . .
H127 H 0.933302 0.598974 0.222291 0.068 Uiso 1 1 calc R . . . .
C131 C 0.5296(3) 0.8258(3) 0.14395(9) 0.0545(9) Uani 1 1 d . . . . .
H131 H 0.509694 0.829281 0.118193 0.065 Uiso 1 1 calc R . . . .
C133 C -0.1163(3) 0.0293(3) 0.45834(9) 0.0525(9) Uani 1 1 d . . . . .
C136 C 0.2645(4) 0.3695(3) 0.49205(11) 0.0692(12) Uani 1 1 d . . . . .
H13A H 0.291512 0.433540 0.493598 0.083 Uiso 1 1 calc R . . . .
H13B H 0.259773 0.351269 0.465953 0.083 Uiso 1 1 calc R . . . .
C144 C 0.3583(5) 0.3113(3) 0.51361(11) 0.0736(13) Uani 1 1 d . . . . .
H14A H 0.360224 0.327401 0.539886 0.088 Uiso 1 1 calc R . . . .
H14B H 0.333422 0.246926 0.511031 0.088 Uiso 1 1 calc R . . . .
C1 C 0.4836(4) 0.3206(3) 0.50203(11) 0.0707(12) Uani 1 1 d . . . . .
H1A H 0.506539 0.385523 0.503040 0.085 Uiso 1 1 calc R . . . .
H1B H 0.482945 0.300494 0.476237 0.085 Uiso 1 1 calc R . . . .
C4AA C 0.5783(5) 0.2668(3) 0.52531(12) 0.0829(14) Uani 1 1 d . . . . .
H4AA H 0.558635 0.201403 0.523070 0.099 Uiso 1 1 calc R . . . .
H4AB H 0.576099 0.284174 0.551328 0.099 Uiso 1 1 calc R . . . .
C6AA C 0.7061(5) 0.2822(4) 0.51430(14) 0.0954(16) Uani 1 1 d . . . . .
H6AA H 0.710808 0.260313 0.489226 0.143 Uiso 1 1 calc GR . . . .
H6AB H 0.764139 0.248879 0.531108 0.143 Uiso 1 1 calc GR . . . .
H6AC H 0.725089 0.347086 0.515543 0.143 Uiso 1 1 calc GR . . . .
C14 C 0.1406(5) 0.3638(4) 0.50472(14) 0.0982(17) Uani 1 1 d . . . . .
H14C H 0.088686 0.410115 0.492121 0.147 Uiso 1 1 calc GR . . . .
H14D H 0.145475 0.374128 0.531236 0.147 Uiso 1 1 calc GR . . . .
H14E H 0.106577 0.303544 0.499064 0.147 Uiso 1 1 calc GR . . . .


_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
F6BA C9 1.340(3) . ?
F7 C107 1.346(3) . ?
F3BA C7AA 1.336(3) . ?
F4BA C27 1.345(4) . ?
F1AA C23 1.335(4) . ?
F19 C42 1.343(3) . ?
F2AA C18 1.334(3) . ?
F32 C5BA 1.337(3) . ?
F33 C81 1.344(4) . ?
F38 C91 1.328(4) . ?
F44 C61 1.333(4) . ?
F46 C113 1.342(4) . ?
F52 C39 1.340(3) . ?
F55 C133 1.335(4) . ?
O5AA C57 1.333(4) . ?
O5AA C75 1.403(4) . ?
F59 C65 1.332(4) . ?
F67 C2BA 1.339(4) . ?
N69 C4 1.365(3) . ?
N69 C8 1.367(3) . ?
F72 C115 1.337(4) . ?
O79 C71 1.401(3) . ?
O79 C104 1.342(4) . ?
O8BA C92 1.391(4) . ?
O8BA C106 1.341(4) . ?
N88 C12 1.373(4) . ?
N88 C45 1.374(3) . ?
N93 C29 1.413(4) . ?
N93 C106 1.300(4) . ?
F99 C121 1.344(4) . ?
N102 C13 1.421(3) . ?
N102 C104 1.300(4) . ?
F8AA C103 1.347(3) . ?
N9AA C41 1.415(4) . ?
N9AA C57 1.303(4) . ?
O0AA C5 1.338(4) . ?
O0AA C3AA 1.391(4) . ?
F0BA C77 1.344(4) . ?
N116 C34 1.411(4) . ?
N116 C5 1.296(4) . ?
C4 C26 1.443(4) . ?
C4 C64 1.389(4) . ?
C8 C7BA 1.433(4) . ?
C8 C82 1.395(4) . ?
C9 C24 1.381(4) . ?
C9 C7AA 1.370(4) . ?
C12 C62 1.447(4) . ?
C12 C1BA 1.387(4) . ?
C13 C68 1.348(4) . ?
C13 C15 1.453(4) . ?
C24 C26 1.493(4) . ?
C24 C107 1.390(4) . ?
C26 C34 1.352(4) . ?
C29 C62 1.353(4) . ?
C29 C84 1.452(4) . ?
C34 C80 1.456(4) . ?
C35 C7BA 1.496(4) . ?
C35 C23 1.379(4) . ?
C35 C27 1.377(4) . ?
C41 C7BA 1.352(4) . ?
C41 C11 1.459(4) . ?
C45 C68 1.435(4) . ?
C45 C112 1.393(4) . ?
C57 C54 1.449(4) . ?
C62 C78 1.493(4) . ?
C64 C82 1.382(4) . ?
C68 C86 1.499(4) . ?
C71 C90 1.378(4) . ?
C71 C100 1.374(4) . ?
C75 C31 1.376(4) . ?
C75 C110 1.376(4) . ?
C78 C42 1.381(4) . ?
C78 C113 1.389(4) . ?
C86 C81 1.376(4) . ?
C86 C91 1.375(4) . ?
C90 C92 1.383(4) . ?
C92 C3 1.379(4) . ?
C7AA C18 1.374(4) . ?
C104 C94 1.451(4) . ?
C106 C97 1.455(4) . ?
C107 C5BA 1.372(4) . ?
C112 C1BA 1.384(4) . ?
C2BA C91 1.378(4) . ?
C2BA C103 1.359(5) . ?
C3 C56 1.375(5) . ?
C5 C127 1.453(5) . ?
C11 C54 1.326(5) . ?
C15 C94 1.335(5) . ?
C18 C5BA 1.372(4) . ?
C23 C65 1.374(4) . ?
C27 C77 1.372(5) . ?
C31 C3AA 1.375(4) . ?
C3AA C50 1.372(4) . ?
C39 C42 1.373(4) . ?
C39 C61 1.369(4) . ?
C50 C131 1.376(5) . ?
C56 C100 1.384(4) . ?
C61 C115 1.369(5) . ?
C65 C121 1.362(5) . ?
C77 C121 1.366(5) . ?
C80 C127 1.321(5) . ?
C81 C133 1.376(4) . ?
C84 C97 1.325(5) . ?
C103 C133 1.370(5) . ?
C110 C131 1.375(5) . ?
C113 C115 1.370(5) . ?
C136 C144 1.515(6) . ?
C136 C14 1.501(6) . ?
C144 C1 1.504(6) . ?
C1 C4AA 1.516(6) . ?
C4AA C6AA 1.534(7) . ?

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
C57 O5AA C75 127.0(2) . . ?
C4 N69 C8 109.9(2) . . ?
C104 O79 C71 126.7(2) . . ?
C106 O8BA C92 127.4(2) . . ?
C12 N88 C45 109.3(2) . . ?
C106 N93 C29 103.0(2) . . ?
C104 N102 C13 103.2(2) . . ?
C57 N9AA C41 103.3(2) . . ?
C5 O0AA C3AA 127.1(2) . . ?
C5 N116 C34 103.2(2) . . ?
N69 C4 C26 125.1(2) . . ?
N69 C4 C64 107.3(2) . . ?
C64 C4 C26 127.5(3) . . ?
N69 C8 C7BA 125.4(3) . . ?
N69 C8 C82 107.1(2) . . ?
C82 C8 C7BA 127.5(3) . . ?
F6BA C9 C24 119.3(3) . . ?
F6BA C9 C7AA 118.2(3) . . ?
C7AA C9 C24 122.4(3) . . ?
N88 C12 C62 125.0(3) . . ?
N88 C12 C1BA 107.5(2) . . ?
C1BA C12 C62 127.5(3) . . ?
N102 C13 C15 109.7(3) . . ?
C68 C13 N102 123.9(3) . . ?
C68 C13 C15 126.4(3) . . ?
C9 C24 C26 121.9(3) . . ?
C9 C24 C107 116.1(3) . . ?
C107 C24 C26 121.6(3) . . ?
C4 C26 C24 113.1(2) . . ?
C34 C26 C4 126.6(3) . . ?
C34 C26 C24 120.2(2) . . ?
N93 C29 C84 110.0(3) . . ?
C62 C29 N93 123.3(3) . . ?
C62 C29 C84 126.7(3) . . ?
N116 C34 C80 110.0(2) . . ?
C26 C34 N116 123.7(2) . . ?
C26 C34 C80 126.2(3) . . ?
C23 C35 C7BA 122.7(3) . . ?
C27 C35 C7BA 120.5(3) . . ?
C27 C35 C23 116.8(3) . . ?
N9AA C41 C11 109.8(3) . . ?
C7BA C41 N9AA 123.7(3) . . ?
C7BA C41 C11 126.5(3) . . ?
N88 C45 C68 124.6(3) . . ?
N88 C45 C112 107.3(2) . . ?
C112 C45 C68 128.1(3) . . ?
C8 C7BA C35 113.5(2) . . ?
C41 C7BA C8 127.0(3) . . ?
C41 C7BA C35 119.5(3) . . ?
O5AA C57 C54 117.2(3) . . ?
N9AA C57 O5AA 128.2(3) . . ?
N9AA C57 C54 114.6(3) . . ?
C12 C62 C78 113.7(3) . . ?
C29 C62 C12 127.0(3) . . ?
C29 C62 C78 119.3(3) . . ?
C82 C64 C4 108.0(3) . . ?
C13 C68 C45 127.2(3) . . ?
C13 C68 C86 118.1(3) . . ?
C45 C68 C86 114.7(2) . . ?
C90 C71 O79 124.8(3) . . ?
C100 C71 O79 111.9(3) . . ?
C100 C71 C90 123.3(3) . . ?
C31 C75 O5AA 125.0(3) . . ?
C31 C75 C110 122.3(3) . . ?
C110 C75 O5AA 112.6(3) . . ?
C42 C78 C62 122.7(3) . . ?
C42 C78 C113 115.5(3) . . ?
C113 C78 C62 121.6(3) . . ?
C64 C82 C8 107.8(3) . . ?
C81 C86 C68 122.6(3) . . ?
C91 C86 C68 121.1(3) . . ?
C91 C86 C81 116.2(3) . . ?
C71 C90 C92 116.2(3) . . ?
C90 C92 O8BA 124.9(3) . . ?
C3 C92 O8BA 112.3(3) . . ?
C3 C92 C90 122.8(3) . . ?
F3BA C7AA C9 120.9(3) . . ?
F3BA C7AA C18 119.5(3) . . ?
C9 C7AA C18 119.6(3) . . ?
O79 C104 C94 116.4(3) . . ?
N102 C104 O79 128.4(3) . . ?
N102 C104 C94 115.2(3) . . ?
O8BA C106 C97 116.6(3) . . ?
N93 C106 O8BA 128.4(3) . . ?
N93 C106 C97 115.1(3) . . ?
F7 C107 C24 119.5(3) . . ?
F7 C107 C5BA 117.9(3) . . ?
C5BA C107 C24 122.6(3) . . ?
C1BA C112 C45 107.9(3) . . ?
C112 C1BA C12 108.0(3) . . ?
F67 C2BA C91 120.3(3) . . ?
F67 C2BA C103 120.1(3) . . ?
C103 C2BA C91 119.6(3) . . ?
C56 C3 C92 118.8(3) . . ?
O0AA C5 C127 116.8(3) . . ?
N116 C5 O0AA 128.4(3) . . ?
N116 C5 C127 114.8(3) . . ?
C54 C11 C41 106.6(3) . . ?
C94 C15 C13 107.1(3) . . ?
F2AA C18 C7AA 120.1(3) . . ?
F2AA C18 C5BA 119.9(3) . . ?
C5BA C18 C7AA 120.0(3) . . ?
F1AA C23 C35 119.5(3) . . ?
F1AA C23 C65 118.3(3) . . ?
C65 C23 C35 122.2(3) . . ?
F4BA C27 C35 119.3(3) . . ?
F4BA C27 C77 118.8(3) . . ?
C77 C27 C35 121.9(3) . . ?
F32 C5BA C107 120.8(3) . . ?
F32 C5BA C18 120.0(3) . . ?
C107 C5BA C18 119.2(3) . . ?
C3AA C31 C75 116.8(3) . . ?
C31 C3AA O0AA 125.5(3) . . ?
C50 C3AA O0AA 111.7(3) . . ?
C50 C3AA C31 122.8(3) . . ?
F52 C39 C42 120.7(3) . . ?
F52 C39 C61 119.6(3) . . ?
C61 C39 C42 119.7(3) . . ?
F19 C42 C78 119.0(3) . . ?
F19 C42 C39 118.2(3) . . ?
C39 C42 C78 122.8(3) . . ?
C3AA C50 C131 118.6(3) . . ?
C11 C54 C57 105.6(3) . . ?
C3 C56 C100 120.6(3) . . ?
F44 C61 C39 119.9(3) . . ?
F44 C61 C115 120.5(3) . . ?
C115 C61 C39 119.6(3) . . ?
F59 C65 C23 120.9(3) . . ?
F59 C65 C121 119.9(3) . . ?
C121 C65 C23 119.2(3) . . ?
F0BA C77 C27 119.9(3) . . ?
F0BA C77 C121 120.5(3) . . ?
C121 C77 C27 119.6(3) . . ?
C127 C80 C34 106.7(3) . . ?
F33 C81 C86 119.7(3) . . ?
F33 C81 C133 117.7(3) . . ?
C133 C81 C86 122.7(3) . . ?
C97 C84 C29 107.1(3) . . ?
F38 C91 C86 120.2(3) . . ?
F38 C91 C2BA 117.5(3) . . ?
C86 C91 C2BA 122.3(3) . . ?
C15 C94 C104 104.8(3) . . ?
C84 C97 C106 104.8(3) . . ?
C71 C100 C56 118.4(3) . . ?
F8AA C103 C2BA 120.3(3) . . ?
F8AA C103 C133 119.6(3) . . ?
C2BA C103 C133 120.1(3) . . ?
C131 C110 C75 118.9(3) . . ?
F46 C113 C78 118.6(3) . . ?
F46 C113 C115 118.7(3) . . ?
C115 C113 C78 122.7(3) . . ?
F72 C115 C61 119.6(3) . . ?
F72 C115 C113 120.7(3) . . ?
C61 C115 C113 119.7(3) . . ?
F99 C121 C65 119.9(3) . . ?
F99 C121 C77 119.7(3) . . ?
C65 C121 C77 120.3(3) . . ?
C80 C127 C5 105.3(3) . . ?
C110 C131 C50 120.6(3) . . ?
F55 C133 C81 120.6(3) . . ?
F55 C133 C103 120.3(3) . . ?
C103 C133 C81 119.1(3) . . ?
C14 C136 C144 114.6(4) . . ?
C1 C144 C136 114.4(4) . . ?
C144 C1 C4AA 114.1(4) . . ?
C1 C4AA C6AA 112.9(4) . . ?

_shelx_SHELXL_version_number     2016/6

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1912141'
loop_
_audit_author_name
_audit_author_address
'Jie Su'
;University of Chinese Academy of Sciences
China
;
_audit_update_record             
;
2019-04-25 deposited with the CCDC.	2019-09-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C65 H19 Cl3 F20 N6 O4 Pt2'
_chemical_formula_weight         1824.39

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   12.2124(3)
_cell_length_b                   14.5258(3)
_cell_length_c                   32.7959(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5817.8(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    180.00(10)
_cell_measurement_reflns_used    18732
_cell_measurement_theta_min      2.1880
_cell_measurement_theta_max      29.1870

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.083
_exptl_crystal_F_000             3480
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    5.065
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.64669
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      180.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_detector                 'CCD plate'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            45097
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         2.179
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             12165
_reflns_number_gt                9704
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.965
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0537P)²+5.2049P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.459(14)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         12165
_refine_ls_number_parameters     915
_refine_ls_number_restraints     44
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0365
_refine_ls_wR_factor_ref         0.0956
_refine_ls_wR_factor_gt          0.0885
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.38007(3) 0.16973(4) 0.71945(2) 0.02665(13) Uani 1 1 d . . . . .
F1 F 0.1184(7) 0.1095(11) 0.5815(5) 0.074(4) Uani 1 1 d . . . . .
F2 F 0.0489(8) 0.0098(8) 0.5172(3) 0.077(3) Uani 1 1 d . . . . .
F3 F 0.1642(13) -0.1414(9) 0.4937(4) 0.093(4) Uani 1 1 d . . . . .
F4 F 0.3379(14) -0.2012(11) 0.5381(5) 0.120(5) Uani 1 1 d . . . . .
F5 F 0.3987(10) -0.1095(10) 0.6061(5) 0.085(5) Uani 1 1 d . . . . .
F6 F 0.5140(7) 0.4410(6) 0.6097(3) 0.061(3) Uani 1 1 d . . . . .
F7 F 0.6550(9) 0.5174(8) 0.5582(4) 0.065(3) Uani 1 1 d . . . . .
F8 F 0.8667(7) 0.4611(11) 0.5552(5) 0.077(4) Uani 1 1 d . . . . .
F9 F 0.9352(8) 0.3284(9) 0.6079(5) 0.108(5) Uani 1 1 d . . . . .
F10 F 0.7932(7) 0.2491(7) 0.6597(4) 0.083(4) Uani 1 1 d . . . . .
O1 O 0.4724(7) 0.2830(7) 0.8016(3) 0.044(2) Uani 1 1 d . . . . .
O2 O 0.1879(7) 0.0538(6) 0.7722(3) 0.046(2) Uani 1 1 d . . . . .
N1 N 0.2664(7) 0.0757(6) 0.7068(3) 0.026(2) Uani 1 1 d . . . . .
N2 N 0.4263(7) 0.1720(7) 0.6585(3) 0.027(2) Uani 1 1 d . . . . .
N3 N 0.4943(7) 0.2660(7) 0.7312(3) 0.029(3) Uani 1 1 d . . . . .
C1 C 0.3400(7) 0.1669(8) 0.7767(6) 0.029(2) Uani 1 1 d . . . . .
C2 C 0.3853(10) 0.2207(11) 0.8100(7) 0.035(4) Uani 1 1 d . . . . .
C3 C 0.3562(12) 0.2152(13) 0.8483(6) 0.044(4) Uani 1 1 d . . . . .
H3 H 0.3953 0.2500 0.8671 0.053 Uiso 1 1 calc R U . . .
C4 C 0.2733(12) 0.1623(9) 0.8625(5) 0.047(4) Uani 1 1 d . . . . .
H4 H 0.2533 0.1623 0.8898 0.056 Uiso 1 1 calc R U . . .
C5 C 0.2222(10) 0.1106(10) 0.8353(5) 0.043(3) Uani 1 1 d . . . . .
H5 H 0.1636 0.0739 0.8432 0.052 Uiso 1 1 calc R U . . .
C6 C 0.2558(9) 0.1111(9) 0.7953(4) 0.035(3) Uani 1 1 d . . . . .
C7 C 0.1960(10) 0.0368(8) 0.7322(4) 0.038(3) Uani 1 1 d . . . . .
C8 C 0.1246(9) -0.0288(13) 0.7140(6) 0.040(4) Uani 1 1 d . . . . .
H8 H 0.0715 -0.0645 0.7268 0.048 Uiso 1 1 calc R U . . .
C9 C 0.1517(11) -0.0277(11) 0.6732(6) 0.039(4) Uani 1 1 d . . . . .
H9 H 0.1183 -0.0615 0.6526 0.046 Uiso 1 1 calc R U . . .
C10 C 0.2407(10) 0.0351(7) 0.6687(4) 0.029(3) Uani 1 1 d . . . . .
C11 C 0.2953(9) 0.0564(8) 0.6334(4) 0.031(3) Uani 1 1 d . . . . .
C12 C 0.3816(8) 0.1145(12) 0.6289(6) 0.025(4) Uani 1 1 d . . . . .
C13 C 0.4362(11) 0.1397(10) 0.5904(4) 0.041(3) Uani 1 1 d . . . . .
H13 H 0.4221 0.1140 0.5649 0.049 Uiso 1 1 calc R U . . .
C14 C 0.5105(10) 0.2068(9) 0.5983(5) 0.040(3) Uani 1 1 d . . . . .
H14 H 0.5577 0.2344 0.5797 0.048 Uiso 1 1 calc R U . . .
C15 C 0.5016(10) 0.2268(9) 0.6414(5) 0.035(3) Uani 1 1 d . . . . .
C16 C 0.5632(9) 0.2910(9) 0.6629(5) 0.040(3) Uani 1 1 d D U . . .
C17 C 0.5623(10) 0.3097(9) 0.7040(4) 0.036(3) Uani 1 1 d . . . . .
C18 C 0.6278(10) 0.3757(13) 0.7255(8) 0.045(5) Uani 1 1 d . . . . .
H18 H 0.6809 0.4140 0.7144 0.054 Uiso 1 1 calc R U . . .
C19 C 0.5977(11) 0.3715(9) 0.7651(5) 0.042(4) Uani 1 1 d . . . . .
H19 H 0.6243 0.4061 0.7868 0.050 Uiso 1 1 calc R U . . .
C20 C 0.5159(11) 0.3019(10) 0.7658(4) 0.040(4) Uani 1 1 d . . . . .
C21 C 0.2600(10) 0.0029(10) 0.5962(4) 0.041(3) Uani 1 1 d . . . . .
C22 C 0.1749(11) 0.0296(9) 0.5727(5) 0.043(3) Uani 1 1 d . . . . .
C23 C 0.1349(11) -0.0147(14) 0.5374(5) 0.039(5) Uani 1 1 d . . . . .
C24 C 0.1976(16) -0.0957(12) 0.5270(5) 0.058(5) Uani 1 1 d . . . . .
C25 C 0.2833(16) -0.1223(11) 0.5483(6) 0.062(5) Uani 1 1 d . . . . .
C26 C 0.3159(14) -0.0733(12) 0.5834(6) 0.059(5) Uani 1 1 d . . . . .
C27 C 0.6490(11) 0.3412(12) 0.6373(5) 0.039(4) Uani 1 1 d D . . . .
C28 C 0.6190(10) 0.4131(14) 0.6100(7) 0.046(5) Uani 1 1 d . . . . .
C29 C 0.6906(12) 0.4532(10) 0.5835(5) 0.049(4) Uani 1 1 d . . . . .
C30 C 0.7940(13) 0.4259(12) 0.5822(5) 0.055(5) Uani 1 1 d . . . . .
C31 C 0.8308(13) 0.3565(14) 0.6100(8) 0.062(6) Uani 1 1 d . . . . .
C32 C 0.7583(11) 0.3161(11) 0.6358(6) 0.054(4) Uani 1 1 d . . . . .
Pt2 Pt 0.86737(3) 0.66947(4) 0.27616(2) 0.02592(12) Uani 1 1 d . . . . .
F11 F 1.0027(7) 0.9414(6) 0.3839(4) 0.068(3) Uani 1 1 d . . . . .
F12 F 1.1437(8) 1.0225(9) 0.4350(5) 0.074(4) Uani 1 1 d . . . . .
F13 F 1.3561(8) 0.9612(10) 0.4376(5) 0.071(4) Uani 1 1 d . . . . .
F14 F 1.4234(8) 0.8312(8) 0.3866(5) 0.098(5) Uani 1 1 d . . . . .
F15 F 1.2803(7) 0.7508(7) 0.3342(4) 0.089(4) Uani 1 1 d . . . . .
F16 F 0.8907(10) 0.3948(11) 0.3892(6) 0.095(5) Uani 1 1 d . . . . .
F17 F 0.8298(14) 0.2960(9) 0.4555(5) 0.113(5) Uani 1 1 d . . . . .
F18 F 0.6577(11) 0.3517(8) 0.5010(4) 0.082(3) Uani 1 1 d . . . . .
F19 F 0.5469(7) 0.5055(9) 0.4796(3) 0.074(3) Uani 1 1 d . . . . .
F20 F 0.6096(8) 0.6013(10) 0.4143(5) 0.073(4) Uani 1 1 d . . . . .
O3 O 0.6775(6) 0.5531(5) 0.2242(3) 0.036(2) Uani 1 1 d . . . . .
O4 O 0.9568(8) 0.7815(7) 0.1923(3) 0.043(2) Uani 1 1 d . . . . .
N4 N 0.9798(8) 0.7645(7) 0.2640(3) 0.033(3) Uani 1 1 d . . . . .
N5 N 0.9116(6) 0.6717(6) 0.3365(3) 0.026(2) Uani 1 1 d . . . . .
N6 N 0.7526(7) 0.5756(7) 0.2888(3) 0.031(3) Uani 1 1 d . . . . .
C33 C 0.8209(8) 0.6646(8) 0.2158(4) 0.023(2) Uani 1 1 d . U . . .
C34 C 0.7395(9) 0.6125(7) 0.2012(4) 0.030(3) Uani 1 1 d . . . . .
C35 C 0.7075(10) 0.6068(9) 0.1599(4) 0.037(3) Uani 1 1 d . . . . .
H35 H 0.6530 0.5662 0.1516 0.045 Uiso 1 1 calc R U . . .
C36 C 0.7606(10) 0.6646(10) 0.1315(4) 0.042(3) Uani 1 1 d . . . . .
H36 H 0.7391 0.6640 0.1043 0.050 Uiso 1 1 calc R U . . .
C37 C 0.8463(13) 0.7237(11) 0.1442(5) 0.042(4) Uani 1 1 d . . . . .
H37 H 0.8823 0.7633 0.1264 0.050 Uiso 1 1 calc R U . . .
C38 C 0.8729(8) 0.7175(15) 0.1864(6) 0.036(4) Uani 1 1 d . . . . .
C39 C 1.0033(10) 0.8035(8) 0.2266(5) 0.036(3) Uani 1 1 d . . . . .
C40 C 1.0883(14) 0.8701(12) 0.2315(5) 0.058(5) Uani 1 1 d . U . . .
H40 H 1.1199 0.9036 0.2104 0.070 Uiso 1 1 calc R U . . .
C41 C 1.1154(11) 0.8773(14) 0.2697(9) 0.053(6) Uani 1 1 d . . . . .
H41 H 1.1665 0.9181 0.2805 0.064 Uiso 1 1 calc R U . . .
C42 C 1.0506(11) 0.8092(8) 0.2932(5) 0.041(4) Uani 1 1 d . . . . .
C43 C 1.0579(10) 0.7929(8) 0.3326(4) 0.036(3) Uani 1 1 d . . . . .
C44 C 0.9919(9) 0.7254(9) 0.3546(4) 0.028(3) Uani 1 1 d . . . . .
C45 C 0.9992(10) 0.7058(9) 0.3955(5) 0.039(3) Uani 1 1 d . . . . .
H45 H 1.0459 0.7335 0.4142 0.047 Uiso 1 1 calc R U . . .
C46 C 0.9250(11) 0.6382(9) 0.4034(4) 0.038(3) Uani 1 1 d . . . . .
H46 H 0.9138 0.6088 0.4283 0.046 Uiso 1 1 calc R U . . .
C47 C 0.8711(9) 0.6221(13) 0.3685(7) 0.034(5) Uani 1 1 d . . . . .
C48 C 0.7840(10) 0.5531(8) 0.3623(5) 0.036(3) Uani 1 1 d . . . . .
C49 C 0.7309(9) 0.5363(9) 0.3276(5) 0.040(3) Uani 1 1 d . . . . .
C50 C 0.6395(11) 0.4731(13) 0.3215(7) 0.045(5) Uani 1 1 d . . . . .
H50 H 0.6078 0.4369 0.3417 0.054 Uiso 1 1 calc R U . . .
C51 C 0.6100(10) 0.4752(13) 0.2842(7) 0.047(6) Uani 1 1 d . . . . .
H51 H 0.5525 0.4422 0.2727 0.056 Uiso 1 1 calc R U . . .
C52 C 0.6827(10) 0.5387(9) 0.2631(4) 0.036(3) Uani 1 1 d . . . . .
C53 C 1.1371(12) 0.8448(13) 0.3580(5) 0.043(4) Uani 1 1 d . . . . .
C54 C 1.1075(11) 0.9132(12) 0.3836(6) 0.041(4) Uani 1 1 d . . . . .
C55 C 1.1804(12) 0.9541(10) 0.4107(5) 0.045(4) Uani 1 1 d . . . . .
C56 C 1.2847(13) 0.9240(12) 0.4116(5) 0.052(4) Uani 1 1 d . . . . .
C57 C 1.3205(12) 0.8558(14) 0.3859(7) 0.060(5) Uani 1 1 d . . . . .
C58 C 1.2432(10) 0.8191(10) 0.3591(5) 0.046(4) Uani 1 1 d . . . . .
C59 C 0.7511(9) 0.5003(9) 0.4000(4) 0.035(3) Uani 1 1 d . . . . .
C60 C 0.8063(13) 0.4206(12) 0.4108(5) 0.052(4) Uani 1 1 d . . . . .
C61 C 0.7730(16) 0.3713(12) 0.4451(7) 0.071(5) Uani 1 1 d . . . . .
C62 C 0.6872(16) 0.4027(13) 0.4688(5) 0.056(4) Uani 1 1 d . . . . .
C63 C 0.6342(15) 0.4746(19) 0.4576(9) 0.067(7) Uani 1 1 d . . . . .
C64 C 0.6641(12) 0.5301(10) 0.4242(4) 0.044(4) Uani 1 1 d . . . . .
Cl1A Cl 1.375(4) 1.176(2) 0.4829(14) 0.098(4) Uani 0.250(17) 1 d D U P A 1
Cl2A Cl 1.164(4) 1.220(3) 0.5068(19) 0.180(5) Uani 0.250(17) 1 d D U P A 1
Cl3A Cl 1.315(3) 1.337(2) 0.5076(10) 0.081(3) Uani 0.250(17) 1 d D U P A 1
C65A C 1.269(4) 1.254(3) 0.4743(17) 0.098(8) Uani 0.250(17) 1 d D . P A 1
H65A H 1.2511 1.2718 0.4462 0.118 Uiso 0.250(17) 1 calc R U P A 1
Cl1B Cl 1.3352(13) 1.1541(8) 0.4822(4) 0.098(4) Uani 0.750(17) 1 d D U P A 2
Cl2B Cl 1.1404(10) 1.2702(10) 0.5009(8) 0.180(5) Uani 0.750(17) 1 d D U P A 2
Cl3B Cl 1.3625(11) 1.3434(8) 0.5149(4) 0.081(3) Uani 0.750(17) 1 d D U P A 2
C65B C 1.2774(16) 1.2437(13) 0.5135(7) 0.098(8) Uani 0.750(17) 1 d D . P A 2
H65B H 1.2759 1.2194 0.5414 0.118 Uiso 0.750(17) 1 calc R U P A 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
Pt1 C1 1.942(18) . ?
Pt1 N1 1.991(9) . ?
Pt1 N3 2.012(9) . ?
Pt1 N2 2.076(10) . ?
F1 C22 1.381(17) . ?
F2 C23 1.29(2) . ?
F3 C24 1.342(18) . ?
F4 C25 1.37(2) . ?
F5 C26 1.36(2) . ?
F6 C28 1.345(15) . ?
F7 C29 1.321(18) . ?
F8 C30 1.355(19) . ?
F9 C31 1.34(2) . ?
F10 C32 1.321(17) . ?
O1 C20 1.317(16) . ?
O1 C2 1.424(17) . ?
O2 C7 1.341(16) . ?
O2 C6 1.398(16) . ?
N1 C7 1.324(16) . ?
N1 C10 1.417(15) . ?
N2 C15 1.340(15) . ?
N2 C12 1.393(18) . ?
N3 C20 1.277(15) . ?
N3 C17 1.374(16) . ?
C1 C6 1.444(17) . ?
C1 C2 1.45(3) . ?
C2 C3 1.31(3) . ?
C3 C4 1.35(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.32(2) . ?
C4 H4 0.9300 . ?
C5 C6 1.37(2) . ?
C5 H5 0.9300 . ?
C7 C8 1.42(2) . ?
C8 C9 1.38(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.427(17) . ?
C9 H9 0.9300 . ?
C10 C11 1.370(17) . ?
C11 C12 1.359(18) . ?
C11 C21 1.510(17) . ?
C12 C13 1.48(2) . ?
C13 C14 1.356(19) . ?
C13 H13 0.9300 . ?
C14 C15 1.45(2) . ?
C14 H14 0.9300 . ?
C15 C16 1.391(19) . ?
C16 C17 1.375(19) . ?
C16 C27 1.528(17) . ?
C17 C18 1.43(2) . ?
C18 C19 1.35(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.42(2) . ?
C19 H19 0.9300 . ?
C21 C22 1.350(19) . ?
C21 C26 1.37(2) . ?
C22 C23 1.41(2) . ?
C23 C24 1.44(3) . ?
C24 C25 1.32(2) . ?
C25 C26 1.41(2) . ?
C27 C32 1.38(2) . ?
C27 C28 1.42(3) . ?
C28 C29 1.36(2) . ?
C29 C30 1.32(2) . ?
C30 C31 1.43(3) . ?
C31 C32 1.36(3) . ?
Pt2 N4 1.988(10) . ?
Pt2 N6 2.000(9) . ?
Pt2 N5 2.051(11) . ?
Pt2 C33 2.062(12) . ?
F11 C54 1.344(16) . ?
F12 C55 1.350(17) . ?
F13 C56 1.334(19) . ?
F14 C57 1.308(19) . ?
F15 C58 1.364(15) . ?
F16 C60 1.31(2) . ?
F17 C61 1.34(2) . ?
F18 C62 1.34(2) . ?
F19 C63 1.36(2) . ?
F20 C64 1.271(18) . ?
O3 C52 1.294(15) . ?
O3 C34 1.373(14) . ?
O4 C39 1.301(16) . ?
O4 C38 1.397(19) . ?
N4 C39 1.381(17) . ?
N4 C42 1.445(18) . ?
N5 C47 1.37(2) . ?
N5 C44 1.387(16) . ?
N6 C52 1.314(15) . ?
N6 C49 1.417(18) . ?
C33 C34 1.338(15) . ?
C33 C38 1.39(2) . ?
C34 C35 1.413(18) . ?
C35 C36 1.412(18) . ?
C35 H35 0.9300 . ?
C36 C37 1.42(2) . ?
C36 H36 0.9300 . ?
C37 C38 1.42(2) . ?
C37 H37 0.9300 . ?
C39 C40 1.43(2) . ?
C40 C41 1.30(3) . ?
C40 H40 0.9300 . ?
C41 C42 1.48(3) . ?
C41 H41 0.9300 . ?
C42 C43 1.317(19) . ?
C43 C44 1.460(18) . ?
C43 C53 1.48(2) . ?
C44 C45 1.374(19) . ?
C45 C46 1.361(19) . ?
C45 H45 0.9300 . ?
C46 C47 1.34(2) . ?
C46 H46 0.9300 . ?
C47 C48 1.48(2) . ?
C48 C49 1.33(2) . ?
C48 C59 1.510(18) . ?
C49 C50 1.459(18) . ?
C50 C51 1.27(3) . ?
C50 H50 0.9300 . ?
C51 C52 1.46(2) . ?
C51 H51 0.9300 . ?
C53 C54 1.35(2) . ?
C53 C58 1.349(19) . ?
C54 C55 1.39(2) . ?
C55 C56 1.35(2) . ?
C56 C57 1.37(3) . ?
C57 C58 1.39(2) . ?
C59 C60 1.38(2) . ?
C59 C64 1.394(18) . ?
C60 C61 1.39(2) . ?
C61 C62 1.38(2) . ?
C62 C63 1.28(3) . ?
C63 C64 1.41(3) . ?
Cl1A C65A 1.75(3) . ?
Cl2A C65A 1.74(3) . ?
Cl3A C65A 1.72(3) . ?
C65A H65A 0.9800 . ?
Cl1B C65B 1.801(19) . ?
Cl2B C65B 1.77(2) . ?
Cl3B C65B 1.784(19) . ?
C65B H65B 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 Pt1 N1 90.7(4) . . ?
C1 Pt1 N3 90.3(4) . . ?
N1 Pt1 N3 178.8(4) . . ?
C1 Pt1 N2 178.8(4) . . ?
N1 Pt1 N2 89.9(4) . . ?
N3 Pt1 N2 89.1(4) . . ?
C20 O1 C2 127.3(13) . . ?
C7 O2 C6 126.7(11) . . ?
C7 N1 C10 103.5(10) . . ?
C7 N1 Pt1 127.9(9) . . ?
C10 N1 Pt1 128.6(8) . . ?
C15 N2 C12 109.4(12) . . ?
C15 N2 Pt1 126.8(9) . . ?
C12 N2 Pt1 123.8(9) . . ?
C20 N3 C17 105.2(11) . . ?
C20 N3 Pt1 126.6(10) . . ?
C17 N3 Pt1 128.1(9) . . ?
C6 C1 C2 104.8(14) . . ?
C6 C1 Pt1 126.8(10) . . ?
C2 C1 Pt1 128.3(10) . . ?
C3 C2 O1 115.4(17) . . ?
C3 C2 C1 125.9(15) . . ?
O1 C2 C1 118.7(16) . . ?
C2 C3 C4 124.6(17) . . ?
C2 C3 H3 117.7 . . ?
C4 C3 H3 117.7 . . ?
C5 C4 C3 116.4(15) . . ?
C5 C4 H4 121.8 . . ?
C3 C4 H4 121.8 . . ?
C4 C5 C6 120.0(14) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 O2 109.7(12) . . ?
C5 C6 C1 128.2(14) . . ?
O2 C6 C1 121.9(13) . . ?
N1 C7 O2 125.8(12) . . ?
N1 C7 C8 115.0(13) . . ?
O2 C7 C8 119.2(12) . . ?
C9 C8 C7 104.5(12) . . ?
C9 C8 H8 127.7 . . ?
C7 C8 H8 127.7 . . ?
C8 C9 C10 107.0(14) . . ?
C8 C9 H9 126.5 . . ?
C10 C9 H9 126.5 . . ?
C11 C10 N1 122.9(10) . . ?
C11 C10 C9 127.1(13) . . ?
N1 C10 C9 110.0(12) . . ?
C12 C11 C10 127.5(13) . . ?
C12 C11 C21 116.9(13) . . ?
C10 C11 C21 115.3(10) . . ?
C11 C12 N2 126.9(15) . . ?
C11 C12 C13 126.8(15) . . ?
N2 C12 C13 105.8(12) . . ?
C14 C13 C12 108.5(13) . . ?
C14 C13 H13 125.8 . . ?
C12 C13 H13 125.8 . . ?
C13 C14 C15 106.3(11) . . ?
C13 C14 H14 126.8 . . ?
C15 C14 H14 126.8 . . ?
N2 C15 C16 123.8(13) . . ?
N2 C15 C14 110.0(11) . . ?
C16 C15 C14 126.1(12) . . ?
C17 C16 C15 128.7(12) . . ?
C17 C16 C27 116.8(12) . . ?
C15 C16 C27 114.3(13) . . ?
N3 C17 C16 123.3(11) . . ?
N3 C17 C18 109.1(15) . . ?
C16 C17 C18 127.6(15) . . ?
C19 C18 C17 107.0(16) . . ?
C19 C18 H18 126.5 . . ?
C17 C18 H18 126.5 . . ?
C18 C19 C20 103.7(14) . . ?
C18 C19 H19 128.1 . . ?
C20 C19 H19 128.1 . . ?
N3 C20 O1 128.6(13) . . ?
N3 C20 C19 115.0(14) . . ?
O1 C20 C19 116.4(12) . . ?
C22 C21 C26 116.2(13) . . ?
C22 C21 C11 122.3(12) . . ?
C26 C21 C11 121.5(12) . . ?
C21 C22 F1 120.4(13) . . ?
C21 C22 C23 127.1(14) . . ?
F1 C22 C23 112.4(14) . . ?
F2 C23 C22 125.2(16) . . ?
F2 C23 C24 122.3(14) . . ?
C22 C23 C24 112.4(15) . . ?
C25 C24 F3 122.0(18) . . ?
C25 C24 C23 122.3(14) . . ?
F3 C24 C23 115.7(17) . . ?
C24 C25 F4 120.2(17) . . ?
C24 C25 C26 120.6(16) . . ?
F4 C25 C26 119.0(17) . . ?
F5 C26 C21 121.0(14) . . ?
F5 C26 C25 117.4(15) . . ?
C21 C26 C25 121.3(16) . . ?
C32 C27 C28 114.7(14) . . ?
C32 C27 C16 123.7(15) . . ?
C28 C27 C16 121.3(13) . . ?
F6 C28 C29 118.5(18) . . ?
F6 C28 C27 118.1(15) . . ?
C29 C28 C27 123.4(14) . . ?
F7 C29 C30 120.4(16) . . ?
F7 C29 C28 119.4(15) . . ?
C30 C29 C28 120.2(16) . . ?
C29 C30 F8 122.2(16) . . ?
C29 C30 C31 119.4(15) . . ?
F8 C30 C31 118.5(16) . . ?
F9 C31 C32 121.4(16) . . ?
F9 C31 C30 118.7(16) . . ?
C32 C31 C30 119.8(15) . . ?
F10 C32 C31 118.6(14) . . ?
F10 C32 C27 118.9(14) . . ?
C31 C32 C27 122.5(16) . . ?
N4 Pt2 N6 179.0(4) . . ?
N4 Pt2 N5 90.0(4) . . ?
N6 Pt2 N5 89.7(4) . . ?
N4 Pt2 C33 91.2(5) . . ?
N6 Pt2 C33 89.0(5) . . ?
N5 Pt2 C33 178.7(4) . . ?
C52 O3 C34 128.0(10) . . ?
C39 O4 C38 127.1(12) . . ?
C39 N4 C42 106.3(10) . . ?
C39 N4 Pt2 127.4(9) . . ?
C42 N4 Pt2 126.3(9) . . ?
C47 N5 C44 102.9(12) . . ?
C47 N5 Pt2 129.6(10) . . ?
C44 N5 Pt2 127.5(8) . . ?
C52 N6 C49 106.9(10) . . ?
C52 N6 Pt2 126.9(9) . . ?
C49 N6 Pt2 126.3(9) . . ?
C34 C33 C38 114.0(12) . . ?
C34 C33 Pt2 124.5(9) . . ?
C38 C33 Pt2 121.5(10) . . ?
C33 C34 O3 124.7(12) . . ?
C33 C34 C35 125.5(12) . . ?
O3 C34 C35 109.7(11) . . ?
C36 C35 C34 118.1(12) . . ?
C36 C35 H35 121.0 . . ?
C34 C35 H35 121.0 . . ?
C35 C36 C37 120.4(12) . . ?
C35 C36 H36 119.8 . . ?
C37 C36 H36 119.8 . . ?
C36 C37 C38 114.6(14) . . ?
C36 C37 H37 122.7 . . ?
C38 C37 H37 122.7 . . ?
C33 C38 O4 127.5(16) . . ?
C33 C38 C37 127.2(15) . . ?
O4 C38 C37 105.0(15) . . ?
O4 C39 N4 125.2(11) . . ?
O4 C39 C40 125.6(13) . . ?
N4 C39 C40 109.1(13) . . ?
C41 C40 C39 110.4(14) . . ?
C41 C40 H40 124.8 . . ?
C39 C40 H40 124.8 . . ?
C40 C41 C42 108.1(15) . . ?
C40 C41 H41 125.9 . . ?
C42 C41 H41 125.9 . . ?
C43 C42 N4 127.6(12) . . ?
C43 C42 C41 126.4(16) . . ?
N4 C42 C41 106.0(14) . . ?
C42 C43 C44 124.7(13) . . ?
C42 C43 C53 120.2(13) . . ?
C44 C43 C53 115.1(13) . . ?
C45 C44 N5 110.4(11) . . ?
C45 C44 C43 125.9(13) . . ?
N5 C44 C43 123.7(12) . . ?
C46 C45 C44 107.0(13) . . ?
C46 C45 H45 126.5 . . ?
C44 C45 H45 126.5 . . ?
C47 C46 C45 106.9(14) . . ?
C47 C46 H46 126.6 . . ?
C45 C46 H46 126.6 . . ?
C46 C47 N5 112.7(13) . . ?
C46 C47 C48 126.2(18) . . ?
N5 C47 C48 120.9(17) . . ?
C49 C48 C47 126.3(15) . . ?
C49 C48 C59 118.6(11) . . ?
C47 C48 C59 115.0(14) . . ?
C48 C49 N6 127.0(12) . . ?
C48 C49 C50 127.1(15) . . ?
N6 C49 C50 105.9(15) . . ?
C51 C50 C49 109.4(16) . . ?
C51 C50 H50 125.3 . . ?
C49 C50 H50 125.3 . . ?
C50 C51 C52 107.4(15) . . ?
C50 C51 H51 126.3 . . ?
C52 C51 H51 126.3 . . ?
O3 C52 N6 126.8(12) . . ?
O3 C52 C51 122.8(13) . . ?
N6 C52 C51 110.4(14) . . ?
C54 C53 C58 116.3(15) . . ?
C54 C53 C43 123.3(13) . . ?
C58 C53 C43 120.1(14) . . ?
C53 C54 F11 118.9(14) . . ?
C53 C54 C55 122.7(14) . . ?
F11 C54 C55 118.3(14) . . ?
C56 C55 F12 122.8(14) . . ?
C56 C55 C54 118.6(15) . . ?
F12 C55 C54 118.6(14) . . ?
F13 C56 C55 119.9(16) . . ?
F13 C56 C57 118.5(15) . . ?
C55 C56 C57 121.5(15) . . ?
F14 C57 C56 119.5(15) . . ?
F14 C57 C58 123.9(16) . . ?
C56 C57 C58 116.6(14) . . ?
C53 C58 F15 120.2(13) . . ?
C53 C58 C57 124.2(14) . . ?
F15 C58 C57 115.5(13) . . ?
C60 C59 C64 119.0(13) . . ?
C60 C59 C48 120.3(12) . . ?
C64 C59 C48 120.7(12) . . ?
F16 C60 C59 119.0(15) . . ?
F16 C60 C61 121.4(16) . . ?
C59 C60 C61 119.6(16) . . ?
F17 C61 C62 121.3(19) . . ?
F17 C61 C60 118.3(18) . . ?
C62 C61 C60 120.3(16) . . ?
C63 C62 F18 123(2) . . ?
C63 C62 C61 119.4(19) . . ?
F18 C62 C61 117.7(18) . . ?
C62 C63 F19 121(2) . . ?
C62 C63 C64 124(2) . . ?
F19 C63 C64 115(2) . . ?
F20 C64 C59 120.5(13) . . ?
F20 C64 C63 121.9(16) . . ?
C59 C64 C63 117.5(16) . . ?
Cl3A C65A Cl2A 93(3) . . ?
Cl3A C65A Cl1A 97(3) . . ?
Cl2A C65A Cl1A 105(4) . . ?
Cl3A C65A H65A 119.1 . . ?
Cl2A C65A H65A 119.1 . . ?
Cl1A C65A H65A 119.1 . . ?
Cl2B C65B Cl3B 112.4(13) . . ?
Cl2B C65B Cl1B 113.4(14) . . ?
Cl3B C65B Cl1B 111.9(12) . . ?
Cl2B C65B H65B 106.2 . . ?
Cl3B C65B H65B 106.2 . . ?
Cl1B C65B H65B 106.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C20 O1 C2 C3 -179.2(14) . . . . ?
C20 O1 C2 C1 3.3(19) . . . . ?
C6 C1 C2 C3 2.2(18) . . . . ?
Pt1 C1 C2 C3 -179.0(12) . . . . ?
C6 C1 C2 O1 179.3(10) . . . . ?
Pt1 C1 C2 O1 -1.8(17) . . . . ?
O1 C2 C3 C4 177.9(13) . . . . ?
C1 C2 C3 C4 -5(3) . . . . ?
C2 C3 C4 C5 3(2) . . . . ?
C3 C4 C5 C6 1.4(19) . . . . ?
C4 C5 C6 O2 -178.2(11) . . . . ?
C4 C5 C6 C1 -4(2) . . . . ?
C7 O2 C6 C5 -179.6(11) . . . . ?
C7 O2 C6 C1 5.7(17) . . . . ?
C2 C1 C6 C5 2.1(17) . . . . ?
Pt1 C1 C6 C5 -176.8(10) . . . . ?
C2 C1 C6 O2 175.7(10) . . . . ?
Pt1 C1 C6 O2 -3.2(15) . . . . ?
C10 N1 C7 O2 -179.6(11) . . . . ?
Pt1 N1 C7 O2 -0.1(17) . . . . ?
C10 N1 C7 C8 0.8(14) . . . . ?
Pt1 N1 C7 C8 -179.7(9) . . . . ?
C6 O2 C7 N1 -4.1(19) . . . . ?
C6 O2 C7 C8 175.5(11) . . . . ?
N1 C7 C8 C9 -2.1(16) . . . . ?
O2 C7 C8 C9 178.3(13) . . . . ?
C7 C8 C9 C10 2.4(16) . . . . ?
C7 N1 C10 C11 -179.9(11) . . . . ?
Pt1 N1 C10 C11 0.6(16) . . . . ?
C7 N1 C10 C9 0.8(14) . . . . ?
Pt1 N1 C10 C9 -178.7(9) . . . . ?
C8 C9 C10 C11 178.6(13) . . . . ?
C8 C9 C10 N1 -2.1(16) . . . . ?
N1 C10 C11 C12 2(2) . . . . ?
C9 C10 C11 C12 -178.5(14) . . . . ?
N1 C10 C11 C21 177.3(11) . . . . ?
C9 C10 C11 C21 -4(2) . . . . ?
C10 C11 C12 N2 -7(2) . . . . ?
C21 C11 C12 N2 178.3(13) . . . . ?
C10 C11 C12 C13 -177.1(13) . . . . ?
C21 C11 C12 C13 8(2) . . . . ?
C15 N2 C12 C11 -172.6(14) . . . . ?
Pt1 N2 C12 C11 7(2) . . . . ?
C15 N2 C12 C13 -0.7(14) . . . . ?
Pt1 N2 C12 C13 179.4(8) . . . . ?
C11 C12 C13 C14 173.5(14) . . . . ?
N2 C12 C13 C14 1.5(16) . . . . ?
C12 C13 C14 C15 -1.7(16) . . . . ?
C12 N2 C15 C16 -178.6(13) . . . . ?
Pt1 N2 C15 C16 1.3(18) . . . . ?
C12 N2 C15 C14 -0.3(14) . . . . ?
Pt1 N2 C15 C14 179.6(8) . . . . ?
C13 C14 C15 N2 1.3(15) . . . . ?
C13 C14 C15 C16 179.5(13) . . . . ?
N2 C15 C16 C17 2(2) . . . . ?
C14 C15 C16 C17 -176.4(14) . . . . ?
N2 C15 C16 C27 176.3(12) . . . . ?
C14 C15 C16 C27 -2(2) . . . . ?
C20 N3 C17 C16 -179.2(13) . . . . ?
Pt1 N3 C17 C16 -1.6(19) . . . . ?
C20 N3 C17 C18 0.2(15) . . . . ?
Pt1 N3 C17 C18 177.9(9) . . . . ?
C15 C16 C17 N3 -2(2) . . . . ?
C27 C16 C17 N3 -176.1(13) . . . . ?
C15 C16 C17 C18 179.1(15) . . . . ?
C27 C16 C17 C18 5(2) . . . . ?
N3 C17 C18 C19 -0.7(17) . . . . ?
C16 C17 C18 C19 178.8(14) . . . . ?
C17 C18 C19 C20 0.8(16) . . . . ?
C17 N3 C20 O1 -179.8(14) . . . . ?
Pt1 N3 C20 O1 2(2) . . . . ?
C17 N3 C20 C19 0.3(15) . . . . ?
Pt1 N3 C20 C19 -177.4(8) . . . . ?
C2 O1 C20 N3 -4(2) . . . . ?
C2 O1 C20 C19 176.0(11) . . . . ?
C18 C19 C20 N3 -0.7(17) . . . . ?
C18 C19 C20 O1 179.4(13) . . . . ?
C12 C11 C21 C22 -98.7(16) . . . . ?
C10 C11 C21 C22 85.8(16) . . . . ?
C12 C11 C21 C26 78.3(19) . . . . ?
C10 C11 C21 C26 -97.2(17) . . . . ?
C26 C21 C22 F1 -175.3(15) . . . . ?
C11 C21 C22 F1 2(2) . . . . ?
C26 C21 C22 C23 3(2) . . . . ?
C11 C21 C22 C23 -179.9(13) . . . . ?
C21 C22 C23 F2 175.4(15) . . . . ?
F1 C22 C23 F2 -6(2) . . . . ?
C21 C22 C23 C24 -1(2) . . . . ?
F1 C22 C23 C24 176.9(14) . . . . ?
F2 C23 C24 C25 -177.9(17) . . . . ?
C22 C23 C24 C25 -1(3) . . . . ?
F2 C23 C24 F3 3(2) . . . . ?
C22 C23 C24 F3 -179.9(14) . . . . ?
F3 C24 C25 F4 -3(3) . . . . ?
C23 C24 C25 F4 177.6(17) . . . . ?
F3 C24 C25 C26 -179.4(16) . . . . ?
C23 C24 C25 C26 2(3) . . . . ?
C22 C21 C26 F5 -175.8(17) . . . . ?
C11 C21 C26 F5 7(3) . . . . ?
C22 C21 C26 C25 -2(3) . . . . ?
C11 C21 C26 C25 -179.2(15) . . . . ?
C24 C25 C26 F5 174(2) . . . . ?
F4 C25 C26 F5 -2(3) . . . . ?
C24 C25 C26 C21 0(3) . . . . ?
F4 C25 C26 C21 -176.1(18) . . . . ?
C17 C16 C27 C32 78(2) . . . . ?
C15 C16 C27 C32 -97.5(18) . . . . ?
C17 C16 C27 C28 -108.0(18) . . . . ?
C15 C16 C27 C28 77(2) . . . . ?
C32 C27 C28 F6 180.0(15) . . . . ?
C16 C27 C28 F6 5(3) . . . . ?
C32 C27 C28 C29 2(3) . . . . ?
C16 C27 C28 C29 -173.0(16) . . . . ?
F6 C28 C29 F7 -1(2) . . . . ?
C27 C28 C29 F7 177.8(16) . . . . ?
F6 C28 C29 C30 -178.4(15) . . . . ?
C27 C28 C29 C30 0(3) . . . . ?
F7 C29 C30 F8 -1(3) . . . . ?
C28 C29 C30 F8 177.1(17) . . . . ?
F7 C29 C30 C31 179.8(16) . . . . ?
C28 C29 C30 C31 -2(3) . . . . ?
C29 C30 C31 F9 178.8(16) . . . . ?
F8 C30 C31 F9 -1(3) . . . . ?
C29 C30 C31 C32 3(3) . . . . ?
F8 C30 C31 C32 -176.1(18) . . . . ?
F9 C31 C32 F10 1(3) . . . . ?
C30 C31 C32 F10 176.7(17) . . . . ?
F9 C31 C32 C27 -177.2(17) . . . . ?
C30 C31 C32 C27 -2(3) . . . . ?
C28 C27 C32 F10 -179.1(15) . . . . ?
C16 C27 C32 F10 -5(3) . . . . ?
C28 C27 C32 C31 -1(3) . . . . ?
C16 C27 C32 C31 173.9(18) . . . . ?
C38 C33 C34 O3 178.7(11) . . . . ?
Pt2 C33 C34 O3 -1.8(15) . . . . ?
C38 C33 C34 C35 1.7(17) . . . . ?
Pt2 C33 C34 C35 -178.8(8) . . . . ?
C52 O3 C34 C33 2.5(17) . . . . ?
C52 O3 C34 C35 179.9(11) . . . . ?
C33 C34 C35 C36 -4.0(17) . . . . ?
O3 C34 C35 C36 178.6(10) . . . . ?
C34 C35 C36 C37 2.4(18) . . . . ?
C35 C36 C37 C38 1(2) . . . . ?
C34 C33 C38 O4 176.9(14) . . . . ?
Pt2 C33 C38 O4 -3(2) . . . . ?
C34 C33 C38 C37 2(2) . . . . ?
Pt2 C33 C38 C37 -177.2(13) . . . . ?
C39 O4 C38 C33 1(2) . . . . ?
C39 O4 C38 C37 176.1(12) . . . . ?
C36 C37 C38 C33 -4(2) . . . . ?
C36 C37 C38 O4 -179.1(11) . . . . ?
C38 O4 C39 N4 2(2) . . . . ?
C38 O4 C39 C40 -179.3(15) . . . . ?
C42 N4 C39 O4 179.8(12) . . . . ?
Pt2 N4 C39 O4 -2.5(17) . . . . ?
C42 N4 C39 C40 1.2(15) . . . . ?
Pt2 N4 C39 C40 178.9(10) . . . . ?
O4 C39 C40 C41 178.7(15) . . . . ?
N4 C39 C40 C41 -3(2) . . . . ?
C39 C40 C41 C42 3(2) . . . . ?
C39 N4 C42 C43 -178.7(13) . . . . ?
Pt2 N4 C42 C43 3.5(19) . . . . ?
C39 N4 C42 C41 0.5(14) . . . . ?
Pt2 N4 C42 C41 -177.2(9) . . . . ?
C40 C41 C42 C43 177.1(16) . . . . ?
C40 C41 C42 N4 -2.1(19) . . . . ?
N4 C42 C43 C44 -1(2) . . . . ?
C41 C42 C43 C44 179.7(13) . . . . ?
N4 C42 C43 C53 178.9(13) . . . . ?
C41 C42 C43 C53 0(2) . . . . ?
C47 N5 C44 C45 1.3(13) . . . . ?
Pt2 N5 C44 C45 -178.5(8) . . . . ?
C47 N5 C44 C43 -178.4(12) . . . . ?
Pt2 N5 C44 C43 1.7(15) . . . . ?
C42 C43 C44 C45 178.8(13) . . . . ?
C53 C43 C44 C45 -1.4(18) . . . . ?
C42 C43 C44 N5 -1.5(19) . . . . ?
C53 C43 C44 N5 178.3(11) . . . . ?
N5 C44 C45 C46 1.3(14) . . . . ?
C43 C44 C45 C46 -179.0(11) . . . . ?
C44 C45 C46 C47 -3.4(16) . . . . ?
C45 C46 C47 N5 4.5(18) . . . . ?
C45 C46 C47 C48 178.9(14) . . . . ?
C44 N5 C47 C46 -3.6(16) . . . . ?
Pt2 N5 C47 C46 176.3(9) . . . . ?
C44 N5 C47 C48 -178.3(12) . . . . ?
Pt2 N5 C47 C48 1.5(19) . . . . ?
C46 C47 C48 C49 -179.3(14) . . . . ?
N5 C47 C48 C49 -5(2) . . . . ?
C46 C47 C48 C59 3(2) . . . . ?
N5 C47 C48 C59 177.2(12) . . . . ?
C47 C48 C49 N6 5(2) . . . . ?
C59 C48 C49 N6 -177.2(11) . . . . ?
C47 C48 C49 C50 -175.3(14) . . . . ?
C59 C48 C49 C50 2(2) . . . . ?
C52 N6 C49 C48 178.8(13) . . . . ?
Pt2 N6 C49 C48 -1.5(18) . . . . ?
C52 N6 C49 C50 -0.6(14) . . . . ?
Pt2 N6 C49 C50 179.1(9) . . . . ?
C48 C49 C50 C51 180.0(15) . . . . ?
N6 C49 C50 C51 -0.6(18) . . . . ?
C49 C50 C51 C52 1(2) . . . . ?
C34 O3 C52 N6 -3(2) . . . . ?
C34 O3 C52 C51 178.4(12) . . . . ?
C49 N6 C52 O3 -177.1(12) . . . . ?
Pt2 N6 C52 O3 3.1(18) . . . . ?
C49 N6 C52 C51 1.5(14) . . . . ?
Pt2 N6 C52 C51 -178.2(9) . . . . ?
C50 C51 C52 O3 176.8(14) . . . . ?
C50 C51 C52 N6 -1.9(19) . . . . ?
C42 C43 C53 C54 105(2) . . . . ?
C44 C43 C53 C54 -75(2) . . . . ?
C42 C43 C53 C58 -82(2) . . . . ?
C44 C43 C53 C58 98.7(18) . . . . ?
C58 C53 C54 F11 -179.7(16) . . . . ?
C43 C53 C54 F11 -6(3) . . . . ?
C58 C53 C54 C55 -2(3) . . . . ?
C43 C53 C54 C55 172.3(16) . . . . ?
C53 C54 C55 C56 0(3) . . . . ?
F11 C54 C55 C56 177.7(15) . . . . ?
C53 C54 C55 F12 179.6(18) . . . . ?
F11 C54 C55 F12 -2(2) . . . . ?
F12 C55 C56 F13 1(3) . . . . ?
C54 C55 C56 F13 -179.3(16) . . . . ?
F12 C55 C56 C57 -178.4(17) . . . . ?
C54 C55 C56 C57 1(3) . . . . ?
F13 C56 C57 F14 -2(3) . . . . ?
C55 C56 C57 F14 177.3(16) . . . . ?
F13 C56 C57 C58 -179.9(17) . . . . ?
C55 C56 C57 C58 0(3) . . . . ?
C54 C53 C58 F15 -179.8(17) . . . . ?
C43 C53 C58 F15 6(3) . . . . ?
C54 C53 C58 C57 3(3) . . . . ?
C43 C53 C58 C57 -171.4(18) . . . . ?
F14 C57 C58 C53 -179.4(18) . . . . ?
C56 C57 C58 C53 -2(3) . . . . ?
F14 C57 C58 F15 3(3) . . . . ?
C56 C57 C58 F15 -179.2(16) . . . . ?
C49 C48 C59 C60 94.6(16) . . . . ?
C47 C48 C59 C60 -87.7(16) . . . . ?
C49 C48 C59 C64 -84.4(17) . . . . ?
C47 C48 C59 C64 93.3(15) . . . . ?
C64 C59 C60 F16 -177.2(16) . . . . ?
C48 C59 C60 F16 4(2) . . . . ?
C64 C59 C60 C61 1(2) . . . . ?
C48 C59 C60 C61 -178.2(14) . . . . ?
F16 C60 C61 F17 0(3) . . . . ?
C59 C60 C61 F17 -178.1(17) . . . . ?
F16 C60 C61 C62 176(2) . . . . ?
C59 C60 C61 C62 -2(3) . . . . ?
F17 C61 C62 C63 -179.4(19) . . . . ?
C60 C61 C62 C63 4(3) . . . . ?
F17 C61 C62 F18 -5(3) . . . . ?
C60 C61 C62 F18 179.1(15) . . . . ?
F18 C62 C63 F19 3(3) . . . . ?
C61 C62 C63 F19 177.8(18) . . . . ?
F18 C62 C63 C64 179.2(17) . . . . ?
C61 C62 C63 C64 -6(3) . . . . ?
C60 C59 C64 F20 -177.8(15) . . . . ?
C48 C59 C64 F20 1(2) . . . . ?
C60 C59 C64 C63 -3(2) . . . . ?
C48 C59 C64 C63 176.5(15) . . . . ?
C62 C63 C64 F20 -179(2) . . . . ?
F19 C63 C64 F20 -3(3) . . . . ?
C62 C63 C64 C59 5(3) . . . . ?
F19 C63 C64 C59 -178.4(14) . . . . ?

_refine_diff_density_max         2.430
_refine_diff_density_min         -0.873
_refine_diff_density_rms         0.130

# start Validation Reply Form
_vrf_PLAT111_3                   
;
PROBLEM: ADDSYM Detects New (Pseudo) Centre of Symmetry .        100 %Fit  
RESPONSE: The reflection condition of the SXRD data does not follow 
the symmetry Pbcn. Furthermore, the refinement by the new symmetry Pbcn 
cannot give a reasonable result.
;
_vrf_PLAT112_3                   
;
PROBLEM: ADDSYM Detects New (Pseudo) Symm. Elem         n        100 %Fit  
RESPONSE: The reflection condition of the SXRD data does not follow 
the symmetry Pbcn. Furthermore, the refinement by the new symmetry Pbcn 
cannot give a reasonable result.
;
_vrf_PLAT113_3                   
;
PROBLEM: ADDSYM Suggests Possible Pseudo/New  Space Group       Pbcn Check 
RESPONSE: The reflection condition of the SXRD data does not follow 
the symmetry Pbcn. Furthermore, the refinement by the new symmetry Pbcn 
cannot give a reasonable result.
;
# end Validation Reply Form

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

data_3_sq
_database_code_depnum_ccdc_archive 'CCDC 1912140'
loop_
_audit_author_name
_audit_author_address
'Jie Su'
;University of Chinese Academy of Sciences
China
;
_audit_update_record             
;
2019-04-25 deposited with the CCDC.	2019-09-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H9 F10 N3 O2 Pd'
_chemical_formula_weight         763.82

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

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   10.6992(4)
_cell_length_b                   15.7524(6)
_cell_length_c                   16.7744(8)
_cell_angle_alpha                100.088(3)
_cell_angle_beta                 97.914(3)
_cell_angle_gamma                90.165(3)
_cell_volume                     2755.9(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    180.00(10)
_cell_measurement_reflns_used    14056
_cell_measurement_theta_min      2.1520
_cell_measurement_theta_max      28.5860

_exptl_crystal_description       plate-like
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.841
_exptl_crystal_F_000             1496
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.780
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.63427
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      180.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_detector                 'CCD plate'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34912
_diffrn_reflns_av_unetI/netI     0.0456
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.922
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12641
_reflns_number_gt                10157
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0700P)²+7.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12641
_refine_ls_number_parameters     865
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0530
_refine_ls_wR_factor_ref         0.1491
_refine_ls_wR_factor_gt          0.1419
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.12315(3) 0.56289(2) 0.44015(2) 0.02729(10) Uani 1 1 d . . . . .
F1 F 0.0314(3) 0.8097(2) 0.2586(2) 0.0650(10) Uani 1 1 d . . . . .
F2 F -0.0633(3) 0.8816(2) 0.1279(2) 0.0629(10) Uani 1 1 d . . . . .
F3 F -0.2432(3) 0.7967(2) 0.0134(2) 0.0578(9) Uani 1 1 d . . . . .
F4 F -0.3276(4) 0.6388(2) 0.0264(2) 0.0673(10) Uani 1 1 d . . . . .
F5 F -0.2289(3) 0.56338(19) 0.1532(2) 0.0515(8) Uani 1 1 d . . . . .
F6 F 0.4934(3) 0.4983(2) 0.2393(2) 0.0540(8) Uani 1 1 d . . . . .
F7 F 0.6063(3) 0.4040(3) 0.1199(2) 0.0600(9) Uani 1 1 d . . . . .
F8 F 0.5349(3) 0.2363(2) 0.0640(2) 0.0573(8) Uani 1 1 d . . . . .
F9 F 0.3593(3) 0.1611(2) 0.1332(2) 0.0569(8) Uani 1 1 d . . . . .
F10 F 0.2448(3) 0.2553(2) 0.2517(2) 0.0533(8) Uani 1 1 d . . . . .
O1 O 0.2973(3) 0.4888(2) 0.5954(2) 0.0429(8) Uani 1 1 d . . . . .
O2 O -0.0589(3) 0.6830(2) 0.5633(2) 0.0416(8) Uani 1 1 d . . . . .
N1 N -0.0178(3) 0.6451(2) 0.4269(2) 0.0305(8) Uani 1 1 d . . . . .
N2 N 0.1276(3) 0.5425(2) 0.3155(2) 0.0297(8) Uani 1 1 d . . . . .
N3 N 0.2641(3) 0.4800(2) 0.4522(2) 0.0312(8) Uani 1 1 d . . . . .
C1 C -0.0786(4) 0.6861(3) 0.4847(3) 0.0348(10) Uani 1 1 d . . . . .
C2 C -0.1759(5) 0.7401(3) 0.4539(3) 0.0404(11) Uani 1 1 d . . . . .
H2 H -0.2302 0.7741 0.4838 0.048 Uiso 1 1 calc R U . . .
C3 C -0.1717(4) 0.7311(3) 0.3736(3) 0.0405(11) Uani 1 1 d . . . . .
H3 H -0.2229 0.7582 0.3368 0.049 Uiso 1 1 calc R U . . .
C4 C -0.0727(4) 0.6712(3) 0.3542(3) 0.0332(10) Uani 1 1 d . . . . .
C5 C -0.0374(4) 0.6438(3) 0.2790(3) 0.0330(10) Uani 1 1 d . . . . .
C6 C 0.0550(4) 0.5820(3) 0.2592(3) 0.0313(9) Uani 1 1 d . . . . .
C7 C 0.0839(5) 0.5502(3) 0.1799(3) 0.0401(11) Uani 1 1 d . . . . .
H7 H 0.0479 0.5669 0.1315 0.048 Uiso 1 1 calc R U . . .
C8 C 0.1754(5) 0.4901(4) 0.1878(3) 0.0424(11) Uani 1 1 d . . . . .
H8 H 0.2123 0.4577 0.1458 0.051 Uiso 1 1 calc R U . . .
C9 C 0.2025(4) 0.4871(3) 0.2722(3) 0.0347(10) Uani 1 1 d . . . . .
C10 C 0.2946(4) 0.4356(3) 0.3082(3) 0.0358(10) Uani 1 1 d . . . . .
C11 C 0.3235(4) 0.4322(3) 0.3897(3) 0.0360(10) Uani 1 1 d . . . . .
C12 C 0.4209(5) 0.3820(3) 0.4268(3) 0.0440(12) Uani 1 1 d . . . . .
H12 H 0.4747 0.3448 0.3995 0.053 Uiso 1 1 calc R U . . .
C13 C 0.4192(5) 0.3992(3) 0.5078(3) 0.0434(12) Uani 1 1 d . . . . .
H13 H 0.4709 0.3764 0.5477 0.052 Uiso 1 1 calc R U . . .
C14 C 0.3209(5) 0.4602(3) 0.5204(3) 0.0361(10) Uani 1 1 d . . . . .
C15 C 0.2003(4) 0.5452(3) 0.6170(3) 0.0353(10) Uani 1 1 d . . . . .
C16 C 0.1203(4) 0.5836(3) 0.5612(3) 0.0301(9) Uani 1 1 d . . . . .
C17 C 0.0337(4) 0.6360(3) 0.6017(3) 0.0346(10) Uani 1 1 d . . . . .
C18 C 0.0268(5) 0.6479(3) 0.6850(3) 0.0432(12) Uani 1 1 d . . . . .
H18 H -0.0332 0.6840 0.7069 0.052 Uiso 1 1 calc R U . . .
C19 C 0.1076(5) 0.6070(4) 0.7348(3) 0.0429(12) Uani 1 1 d . . . . .
H19 H 0.1031 0.6144 0.7906 0.051 Uiso 1 1 calc R U . . .
C20 C 0.1966(5) 0.5541(3) 0.7007(3) 0.0420(12) Uani 1 1 d . . . . .
H20 H 0.2528 0.5251 0.7330 0.050 Uiso 1 1 calc R U . . .
C21 C -0.0974(4) 0.6851(3) 0.2092(3) 0.0362(10) Uani 1 1 d . . . . .
C22 C -0.0571(5) 0.7672(3) 0.2018(3) 0.0433(12) Uani 1 1 d . . . . .
C23 C -0.1056(5) 0.8050(4) 0.1369(4) 0.0471(13) Uani 1 1 d . . . . .
C24 C -0.1961(5) 0.7608(3) 0.0774(3) 0.0434(12) Uani 1 1 d . . . . .
C25 C -0.2382(5) 0.6801(4) 0.0836(3) 0.0469(12) Uani 1 1 d . . . . .
C26 C -0.1884(5) 0.6429(3) 0.1485(3) 0.0415(11) Uani 1 1 d . . . . .
C27 C 0.3665(5) 0.3790(3) 0.2505(3) 0.0388(11) Uani 1 1 d . . . . .
C28 C 0.4601(5) 0.4150(3) 0.2144(3) 0.0407(11) Uani 1 1 d . . . . .
C29 C 0.5176(5) 0.3678(4) 0.1536(3) 0.0430(12) Uani 1 1 d . . . . .
C30 C 0.4826(5) 0.2825(4) 0.1254(3) 0.0422(12) Uani 1 1 d . . . . .
C31 C 0.3921(5) 0.2444(3) 0.1606(3) 0.0445(12) Uani 1 1 d . . . . .
C32 C 0.3351(5) 0.2930(3) 0.2208(3) 0.0409(11) Uani 1 1 d . . . . .
Pd2 Pd 0.61522(3) 0.92054(2) 0.41946(2) 0.02609(10) Uani 1 1 d . . . . .
F11 F 1.0212(3) 0.9948(3) 0.2752(2) 0.0631(10) Uani 1 1 d . . . . .
F12 F 1.1443(3) 1.0648(4) 0.1708(3) 0.0912(16) Uani 1 1 d . . . . .
F13 F 1.0363(3) 1.1902(3) 0.0964(3) 0.0861(15) Uani 1 1 d . . . . .
F14 F 0.7982(3) 1.2398(2) 0.1202(2) 0.0636(10) Uani 1 1 d . . . . .
F15 F 0.6733(3) 1.1662(2) 0.2195(2) 0.0592(9) Uani 1 1 d . . . . .
F16 F 0.2215(3) 0.8427(2) 0.1555(2) 0.0674(10) Uani 1 1 d . . . . .
F17 F 0.0931(3) 0.7330(3) 0.0296(2) 0.0776(12) Uani 1 1 d . . . . .
F18 F 0.1854(4) 0.5774(3) -0.0229(2) 0.0779(12) Uani 1 1 d . . . . .
F19 F 0.4103(4) 0.5312(2) 0.0507(3) 0.0792(12) Uani 1 1 d . . . . .
F20 F 0.5404(3) 0.6411(2) 0.1767(2) 0.0605(9) Uani 1 1 d . . . . .
O3 O 0.4474(3) 0.8134(2) 0.5292(2) 0.0392(8) Uani 1 1 d . . . . .
O4 O 0.7784(3) 1.0431(2) 0.5865(2) 0.0403(8) Uani 1 1 d . . . . .
N4 N 0.7483(3) 1.0152(2) 0.4425(2) 0.0301(8) Uani 1 1 d . . . . .
N5 N 0.6161(3) 0.9144(2) 0.2958(2) 0.0279(7) Uani 1 1 d . . . . .
N6 N 0.4807(3) 0.8272(2) 0.3959(2) 0.0298(8) Uani 1 1 d . . . . .
C33 C 0.8017(5) 1.0546(3) 0.5144(3) 0.0393(11) Uani 1 1 d . . . . .
C34 C 0.8943(5) 1.1200(4) 0.5102(3) 0.0504(14) Uani 1 1 d . . . . .
H34 H 0.9424 1.1557 0.5536 0.060 Uiso 1 1 calc R U . . .
C35 C 0.8958(5) 1.1182(4) 0.4296(3) 0.0477(13) Uani 1 1 d . . . . .
H35 H 0.9472 1.1521 0.4066 0.057 Uiso 1 1 calc R U . . .
C36 C 0.8025(4) 1.0535(3) 0.3853(3) 0.0348(10) Uani 1 1 d . . . . .
C37 C 0.7740(4) 1.0310(3) 0.3022(3) 0.0330(10) Uani 1 1 d . . . . .
C38 C 0.6855(4) 0.9661(3) 0.2587(3) 0.0337(10) Uani 1 1 d . . . . .
C39 C 0.6571(5) 0.9443(3) 0.1727(3) 0.0395(11) Uani 1 1 d . . . . .
H39 H 0.6920 0.9697 0.1345 0.047 Uiso 1 1 calc R U . . .
C40 C 0.5679(5) 0.8780(3) 0.1561(3) 0.0375(10) Uani 1 1 d . . . . .
H40 H 0.5313 0.8497 0.1048 0.045 Uiso 1 1 calc R U . . .
C41 C 0.5426(4) 0.8614(3) 0.2334(3) 0.0338(10) Uani 1 1 d . . . . .
C42 C 0.4532(4) 0.7997(3) 0.2453(3) 0.0321(9) Uani 1 1 d . . . . .
C43 C 0.4248(4) 0.7845(3) 0.3184(3) 0.0322(9) Uani 1 1 d . . . . .
C44 C 0.3306(4) 0.7230(3) 0.3297(3) 0.0381(11) Uani 1 1 d . . . . .
H44 H 0.2800 0.6858 0.2886 0.046 Uiso 1 1 calc R U . . .
C45 C 0.3299(5) 0.7294(3) 0.4097(3) 0.0405(11) Uani 1 1 d . . . . .
H45 H 0.2787 0.6983 0.4354 0.049 Uiso 1 1 calc R U . . .
C46 C 0.4246(4) 0.7945(3) 0.4486(3) 0.0333(10) Uani 1 1 d . . . . .
C47 C 0.5341(4) 0.8764(3) 0.5749(3) 0.0335(10) Uani 1 1 d . . . . .
C48 C 0.6142(4) 0.9269(3) 0.5399(3) 0.0271(8) Uani 1 1 d . . . . .
C49 C 0.6892(4) 0.9839(3) 0.6009(3) 0.0332(10) Uani 1 1 d . . . . .
C50 C 0.6845(5) 0.9934(3) 0.6842(3) 0.0379(10) Uani 1 1 d . . . . .
H50 H 0.7359 1.0345 0.7208 0.045 Uiso 1 1 calc R U . . .
C51 C 0.6021(5) 0.9408(4) 0.7126(3) 0.0409(11) Uani 1 1 d . . . . .
H51 H 0.5975 0.9460 0.7682 0.049 Uiso 1 1 calc R U . . .
C52 C 0.5281(5) 0.8814(3) 0.6565(3) 0.0393(11) Uani 1 1 d . . . . .
H52 H 0.4738 0.8444 0.6738 0.047 Uiso 1 1 calc R U . . .
C53 C 0.8436(4) 1.0785(3) 0.2505(3) 0.0351(10) Uani 1 1 d . . . . .
C54 C 0.9650(5) 1.0549(4) 0.2379(3) 0.0435(12) Uani 1 1 d . . . . .
C55 C 1.0295(5) 1.0918(5) 0.1859(4) 0.0584(17) Uani 1 1 d . . . . .
C56 C 0.9739(5) 1.1543(4) 0.1472(4) 0.0570(16) Uani 1 1 d . . . . .
C57 C 0.8537(5) 1.1801(4) 0.1590(3) 0.0448(12) Uani 1 1 d . . . . .
C58 C 0.7904(5) 1.1415(3) 0.2107(3) 0.0417(11) Uani 1 1 d . . . . .
C59 C 0.3850(4) 0.7443(3) 0.1698(3) 0.0347(10) Uani 1 1 d . . . . .
C60 C 0.2709(5) 0.7665(3) 0.1300(3) 0.0414(11) Uani 1 1 d . . . . .
C61 C 0.2040(5) 0.7109(4) 0.0654(3) 0.0498(14) Uani 1 1 d . . . . .
C62 C 0.2510(6) 0.6320(4) 0.0389(3) 0.0549(16) Uani 1 1 d . . . . .
C63 C 0.3644(6) 0.6088(4) 0.0750(4) 0.0535(14) Uani 1 1 d . . . . .
C64 C 0.4293(5) 0.6652(3) 0.1404(3) 0.0429(12) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 N1 2.005(4) . ?
Pd1 N3 2.010(4) . ?
Pd1 C16 2.004(5) . ?
Pd1 N2 2.066(4) . ?
F1 C22 1.334(6) . ?
F2 C23 1.329(6) . ?
F3 C24 1.338(6) . ?
F4 C25 1.336(6) . ?
F5 C26 1.343(6) . ?
F6 C28 1.337(6) . ?
F7 C29 1.342(6) . ?
F8 C30 1.342(6) . ?
F9 C31 1.342(6) . ?
F10 C32 1.340(6) . ?
O1 C14 1.318(6) . ?
O1 C15 1.413(6) . ?
O2 C1 1.316(6) . ?
O2 C17 1.394(6) . ?
N1 C1 1.317(6) . ?
N1 C4 1.408(6) . ?
N2 C9 1.368(6) . ?
N2 C6 1.375(6) . ?
N3 C14 1.307(6) . ?
N3 C11 1.408(6) . ?
C1 C2 1.444(7) . ?
C2 C3 1.336(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.452(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.365(7) . ?
C5 C6 1.421(6) . ?
C5 C21 1.506(6) . ?
C6 C7 1.413(7) . ?
C7 C8 1.373(7) . ?
C7 H7 0.9300 . ?
C8 C9 1.415(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.416(6) . ?
C10 C11 1.370(7) . ?
C10 C27 1.493(7) . ?
C11 C12 1.447(7) . ?
C12 C13 1.342(8) . ?
C12 H12 0.9300 . ?
C13 C14 1.438(7) . ?
C13 H13 0.9300 . ?
C15 C16 1.398(7) . ?
C15 C20 1.392(7) . ?
C16 C17 1.408(7) . ?
C17 C18 1.389(7) . ?
C18 C19 1.362(8) . ?
C18 H18 0.9300 . ?
C19 C20 1.384(8) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C26 1.384(7) . ?
C21 C22 1.393(7) . ?
C22 C23 1.372(7) . ?
C23 C24 1.380(8) . ?
C24 C25 1.372(8) . ?
C25 C26 1.371(7) . ?
C27 C32 1.383(7) . ?
C27 C28 1.405(7) . ?
C28 C29 1.372(7) . ?
C29 C30 1.377(8) . ?
C30 C31 1.387(8) . ?
C31 C32 1.371(7) . ?
Pd2 C48 2.007(4) . ?
Pd2 N6 2.004(3) . ?
Pd2 N4 2.009(3) . ?
Pd2 N5 2.061(4) . ?
F11 C54 1.325(6) . ?
F12 C55 1.343(7) . ?
F13 C56 1.347(6) . ?
F14 C57 1.331(6) . ?
F15 C58 1.334(6) . ?
F16 C60 1.338(6) . ?
F17 C61 1.330(7) . ?
F18 C62 1.338(6) . ?
F19 C63 1.337(7) . ?
F20 C64 1.345(6) . ?
O3 C46 1.320(6) . ?
O3 C47 1.402(6) . ?
O4 C33 1.309(6) . ?
O4 C49 1.407(5) . ?
N4 C33 1.309(6) . ?
N4 C36 1.405(6) . ?
N5 C41 1.369(6) . ?
N5 C38 1.380(5) . ?
N6 C46 1.308(6) . ?
N6 C43 1.406(6) . ?
C33 C34 1.445(7) . ?
C34 C35 1.349(8) . ?
C34 H34 0.9300 . ?
C35 C36 1.453(6) . ?
C35 H35 0.9300 . ?
C36 C37 1.367(7) . ?
C37 C38 1.419(6) . ?
C37 C53 1.508(6) . ?
C38 C39 1.414(7) . ?
C39 C40 1.377(7) . ?
C39 H39 0.9300 . ?
C40 C41 1.427(7) . ?
C40 H40 0.9300 . ?
C41 C42 1.420(6) . ?
C42 C43 1.363(7) . ?
C42 C59 1.501(6) . ?
C43 C44 1.450(6) . ?
C44 C45 1.329(7) . ?
C44 H44 0.9300 . ?
C45 C46 1.442(6) . ?
C45 H45 0.9300 . ?
C47 C52 1.367(7) . ?
C47 C48 1.417(6) . ?
C48 C49 1.394(6) . ?
C49 C50 1.388(7) . ?
C50 C51 1.392(7) . ?
C50 H50 0.9300 . ?
C51 C52 1.369(7) . ?
C51 H51 0.9300 . ?
C52 H52 0.9300 . ?
C53 C54 1.386(7) . ?
C53 C58 1.373(7) . ?
C54 C55 1.383(7) . ?
C55 C56 1.367(8) . ?
C56 C57 1.379(8) . ?
C57 C58 1.387(7) . ?
C59 C64 1.369(7) . ?
C59 C60 1.384(7) . ?
C60 C61 1.380(7) . ?
C61 C62 1.367(9) . ?
C62 C63 1.360(9) . ?
C63 C64 1.386(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Pd1 N3 179.43(16) . . ?
N1 Pd1 C16 90.11(17) . . ?
N3 Pd1 C16 90.43(17) . . ?
N1 Pd1 N2 89.96(15) . . ?
N3 Pd1 N2 89.50(15) . . ?
C16 Pd1 N2 179.43(15) . . ?
C14 O1 C15 125.8(4) . . ?
C1 O2 C17 125.8(4) . . ?
C1 N1 C4 105.5(4) . . ?
C1 N1 Pd1 127.1(3) . . ?
C4 N1 Pd1 127.4(3) . . ?
C9 N2 C6 106.1(4) . . ?
C9 N2 Pd1 127.3(3) . . ?
C6 N2 Pd1 126.6(3) . . ?
C14 N3 C11 105.6(4) . . ?
C14 N3 Pd1 126.9(3) . . ?
C11 N3 Pd1 127.5(3) . . ?
O2 C1 N1 127.6(4) . . ?
O2 C1 C2 119.6(4) . . ?
N1 C1 C2 112.8(4) . . ?
C3 C2 C1 105.8(4) . . ?
C3 C2 H2 127.1 . . ?
C1 C2 H2 127.1 . . ?
C2 C3 C4 107.7(4) . . ?
C2 C3 H3 126.2 . . ?
C4 C3 H3 126.2 . . ?
C5 C4 N1 124.9(4) . . ?
C5 C4 C3 126.9(4) . . ?
N1 C4 C3 108.3(4) . . ?
C4 C5 C6 126.9(4) . . ?
C4 C5 C21 117.7(4) . . ?
C6 C5 C21 115.3(4) . . ?
N2 C6 C7 110.0(4) . . ?
N2 C6 C5 124.2(4) . . ?
C7 C6 C5 125.9(4) . . ?
C8 C7 C6 107.0(4) . . ?
C8 C7 H7 126.5 . . ?
C6 C7 H7 126.5 . . ?
C7 C8 C9 106.7(5) . . ?
C7 C8 H8 126.7 . . ?
C9 C8 H8 126.7 . . ?
N2 C9 C10 124.0(4) . . ?
N2 C9 C8 110.3(4) . . ?
C10 C9 C8 125.7(5) . . ?
C11 C10 C9 126.8(5) . . ?
C11 C10 C27 117.2(4) . . ?
C9 C10 C27 116.0(4) . . ?
C10 C11 N3 124.8(4) . . ?
C10 C11 C12 126.8(5) . . ?
N3 C11 C12 108.4(4) . . ?
C13 C12 C11 107.3(5) . . ?
C13 C12 H12 126.4 . . ?
C11 C12 H12 126.4 . . ?
C12 C13 C14 105.8(4) . . ?
C12 C13 H13 127.1 . . ?
C14 C13 H13 127.1 . . ?
O1 C14 N3 127.8(4) . . ?
O1 C14 C13 119.2(4) . . ?
N3 C14 C13 113.0(5) . . ?
C16 C15 C20 126.6(5) . . ?
C16 C15 O1 124.1(4) . . ?
C20 C15 O1 109.3(4) . . ?
C15 C16 C17 110.3(4) . . ?
C15 C16 Pd1 124.9(3) . . ?
C17 C16 Pd1 124.7(3) . . ?
C18 C17 O2 110.1(4) . . ?
C18 C17 C16 125.4(5) . . ?
O2 C17 C16 124.5(4) . . ?
C19 C18 C17 120.3(5) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C18 C19 C20 118.5(5) . . ?
C18 C19 H19 120.7 . . ?
C20 C19 H19 120.7 . . ?
C19 C20 C15 118.8(5) . . ?
C19 C20 H20 120.6 . . ?
C15 C20 H20 120.6 . . ?
C26 C21 C22 117.5(4) . . ?
C26 C21 C5 122.4(4) . . ?
C22 C21 C5 120.0(4) . . ?
F1 C22 C23 119.2(5) . . ?
F1 C22 C21 119.3(4) . . ?
C23 C22 C21 121.5(5) . . ?
F2 C23 C22 121.4(5) . . ?
F2 C23 C24 119.1(5) . . ?
C22 C23 C24 119.4(5) . . ?
F3 C24 C25 119.8(5) . . ?
F3 C24 C23 119.9(5) . . ?
C25 C24 C23 120.3(5) . . ?
F4 C25 C26 120.6(5) . . ?
F4 C25 C24 119.7(5) . . ?
C26 C25 C24 119.7(5) . . ?
F5 C26 C25 119.2(5) . . ?
F5 C26 C21 119.2(4) . . ?
C25 C26 C21 121.6(5) . . ?
C32 C27 C28 116.0(5) . . ?
C32 C27 C10 123.3(5) . . ?
C28 C27 C10 120.1(4) . . ?
F6 C28 C29 118.7(5) . . ?
F6 C28 C27 119.1(5) . . ?
C29 C28 C27 122.2(5) . . ?
F7 C29 C28 120.9(5) . . ?
F7 C29 C30 119.2(5) . . ?
C28 C29 C30 119.8(5) . . ?
F8 C30 C29 120.5(5) . . ?
F8 C30 C31 120.0(5) . . ?
C29 C30 C31 119.5(5) . . ?
F9 C31 C32 121.1(5) . . ?
F9 C31 C30 119.1(5) . . ?
C32 C31 C30 119.7(5) . . ?
F10 C32 C31 118.4(5) . . ?
F10 C32 C27 118.9(5) . . ?
C31 C32 C27 122.7(5) . . ?
C48 Pd2 N6 90.02(17) . . ?
C48 Pd2 N4 90.25(17) . . ?
N6 Pd2 N4 179.20(15) . . ?
C48 Pd2 N5 179.83(16) . . ?
N6 Pd2 N5 90.04(15) . . ?
N4 Pd2 N5 89.68(14) . . ?
C46 O3 C47 125.9(4) . . ?
C33 O4 C49 125.5(4) . . ?
C33 N4 C36 105.8(4) . . ?
C33 N4 Pd2 126.8(3) . . ?
C36 N4 Pd2 127.5(3) . . ?
C41 N5 C38 105.7(4) . . ?
C41 N5 Pd2 127.0(3) . . ?
C38 N5 Pd2 127.1(3) . . ?
C46 N6 C43 105.5(4) . . ?
C46 N6 Pd2 127.7(3) . . ?
C43 N6 Pd2 126.8(3) . . ?
N4 C33 O4 128.2(4) . . ?
N4 C33 C34 113.2(4) . . ?
O4 C33 C34 118.6(5) . . ?
C35 C34 C33 105.2(4) . . ?
C35 C34 H34 127.4 . . ?
C33 C34 H34 127.4 . . ?
C34 C35 C36 107.5(4) . . ?
C34 C35 H35 126.3 . . ?
C36 C35 H35 126.3 . . ?
C37 C36 N4 125.1(4) . . ?
C37 C36 C35 126.5(4) . . ?
N4 C36 C35 108.3(4) . . ?
C36 C37 C38 126.7(4) . . ?
C36 C37 C53 117.5(4) . . ?
C38 C37 C53 115.8(4) . . ?
N5 C38 C39 110.4(4) . . ?
N5 C38 C37 123.9(4) . . ?
C39 C38 C37 125.7(4) . . ?
C40 C39 C38 106.9(4) . . ?
C40 C39 H39 126.5 . . ?
C38 C39 H39 126.5 . . ?
C39 C40 C41 106.4(4) . . ?
C39 C40 H40 126.8 . . ?
C41 C40 H40 126.8 . . ?
N5 C41 C40 110.5(4) . . ?
N5 C41 C42 123.9(4) . . ?
C40 C41 C42 125.6(4) . . ?
C43 C42 C41 126.6(4) . . ?
C43 C42 C59 116.8(4) . . ?
C41 C42 C59 116.7(4) . . ?
C42 C43 N6 125.6(4) . . ?
C42 C43 C44 126.0(4) . . ?
N6 C43 C44 108.4(4) . . ?
C45 C44 C43 107.3(4) . . ?
C45 C44 H44 126.4 . . ?
C43 C44 H44 126.4 . . ?
C44 C45 C46 106.2(4) . . ?
C44 C45 H45 126.9 . . ?
C46 C45 H45 126.9 . . ?
N6 C46 O3 127.6(4) . . ?
N6 C46 C45 112.6(4) . . ?
O3 C46 C45 119.8(4) . . ?
C52 C47 O3 109.9(4) . . ?
C52 C47 C48 126.2(5) . . ?
O3 C47 C48 123.9(4) . . ?
C49 C48 C47 110.5(4) . . ?
C49 C48 Pd2 124.6(3) . . ?
C47 C48 Pd2 124.9(3) . . ?
C48 C49 C50 125.7(4) . . ?
C48 C49 O4 124.7(4) . . ?
C50 C49 O4 109.6(4) . . ?
C51 C50 C49 119.4(5) . . ?
C51 C50 H50 120.3 . . ?
C49 C50 H50 120.3 . . ?
C52 C51 C50 118.2(5) . . ?
C52 C51 H51 120.9 . . ?
C50 C51 H51 120.9 . . ?
C51 C52 C47 119.9(5) . . ?
C51 C52 H52 120.1 . . ?
C47 C52 H52 120.1 . . ?
C54 C53 C58 117.4(4) . . ?
C54 C53 C37 119.2(4) . . ?
C58 C53 C37 123.3(4) . . ?
F11 C54 C53 119.9(4) . . ?
F11 C54 C55 118.5(5) . . ?
C53 C54 C55 121.6(5) . . ?
F12 C55 C54 120.9(5) . . ?
F12 C55 C56 119.5(5) . . ?
C54 C55 C56 119.5(5) . . ?
F13 C56 C57 119.9(5) . . ?
F13 C56 C55 119.7(5) . . ?
C57 C56 C55 120.5(5) . . ?
F14 C57 C56 120.6(5) . . ?
F14 C57 C58 120.4(5) . . ?
C56 C57 C58 118.9(5) . . ?
F15 C58 C53 120.2(4) . . ?
F15 C58 C57 117.6(5) . . ?
C53 C58 C57 122.1(5) . . ?
C64 C59 C60 116.5(5) . . ?
C64 C59 C42 120.5(4) . . ?
C60 C59 C42 122.8(4) . . ?
F16 C60 C61 118.4(5) . . ?
F16 C60 C59 119.8(4) . . ?
C61 C60 C59 121.8(5) . . ?
F17 C61 C60 120.5(6) . . ?
F17 C61 C62 119.8(5) . . ?
C60 C61 C62 119.7(5) . . ?
C63 C62 F18 119.9(6) . . ?
C63 C62 C61 120.2(5) . . ?
F18 C62 C61 119.9(6) . . ?
F19 C63 C62 120.8(5) . . ?
F19 C63 C64 120.1(6) . . ?
C62 C63 C64 119.1(5) . . ?
F20 C64 C59 118.7(5) . . ?
F20 C64 C63 118.6(5) . . ?
C59 C64 C63 122.7(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
C17 O2 C1 N1 1.3(7) . . . . ?
C17 O2 C1 C2 -178.0(4) . . . . ?
C4 N1 C1 O2 -178.9(4) . . . . ?
Pd1 N1 C1 O2 1.1(7) . . . . ?
C4 N1 C1 C2 0.4(5) . . . . ?
Pd1 N1 C1 C2 -179.6(3) . . . . ?
O2 C1 C2 C3 178.8(4) . . . . ?
N1 C1 C2 C3 -0.5(6) . . . . ?
C1 C2 C3 C4 0.4(5) . . . . ?
C1 N1 C4 C5 180.0(4) . . . . ?
Pd1 N1 C4 C5 0.0(6) . . . . ?
C1 N1 C4 C3 -0.2(5) . . . . ?
Pd1 N1 C4 C3 179.8(3) . . . . ?
C2 C3 C4 C5 179.7(5) . . . . ?
C2 C3 C4 N1 -0.1(5) . . . . ?
N1 C4 C5 C6 3.2(7) . . . . ?
C3 C4 C5 C6 -176.6(4) . . . . ?
N1 C4 C5 C21 -174.0(4) . . . . ?
C3 C4 C5 C21 6.2(7) . . . . ?
C9 N2 C6 C7 0.7(5) . . . . ?
Pd1 N2 C6 C7 -179.2(3) . . . . ?
C9 N2 C6 C5 179.1(4) . . . . ?
Pd1 N2 C6 C5 -0.8(6) . . . . ?
C4 C5 C6 N2 -2.8(7) . . . . ?
C21 C5 C6 N2 174.5(4) . . . . ?
C4 C5 C6 C7 175.4(5) . . . . ?
C21 C5 C6 C7 -7.4(7) . . . . ?
N2 C6 C7 C8 0.2(5) . . . . ?
C5 C6 C7 C8 -178.2(5) . . . . ?
C6 C7 C8 C9 -0.9(6) . . . . ?
C6 N2 C9 C10 177.9(4) . . . . ?
Pd1 N2 C9 C10 -2.3(7) . . . . ?
C6 N2 C9 C8 -1.3(5) . . . . ?
Pd1 N2 C9 C8 178.6(3) . . . . ?
C7 C8 C9 N2 1.4(6) . . . . ?
C7 C8 C9 C10 -177.8(5) . . . . ?
N2 C9 C10 C11 0.3(8) . . . . ?
C8 C9 C10 C11 179.3(5) . . . . ?
N2 C9 C10 C27 179.8(4) . . . . ?
C8 C9 C10 C27 -1.2(7) . . . . ?
C9 C10 C11 N3 0.5(8) . . . . ?
C27 C10 C11 N3 -179.0(4) . . . . ?
C9 C10 C11 C12 -177.5(5) . . . . ?
C27 C10 C11 C12 3.0(8) . . . . ?
C14 N3 C11 C10 -178.3(5) . . . . ?
Pd1 N3 C11 C10 0.9(7) . . . . ?
C14 N3 C11 C12 0.0(5) . . . . ?
Pd1 N3 C11 C12 179.2(3) . . . . ?
C10 C11 C12 C13 178.4(5) . . . . ?
N3 C11 C12 C13 0.1(6) . . . . ?
C11 C12 C13 C14 -0.2(6) . . . . ?
C15 O1 C14 N3 2.8(8) . . . . ?
C15 O1 C14 C13 -176.7(4) . . . . ?
C11 N3 C14 O1 -179.7(5) . . . . ?
Pd1 N3 C14 O1 1.1(7) . . . . ?
C11 N3 C14 C13 -0.1(5) . . . . ?
Pd1 N3 C14 C13 -179.3(3) . . . . ?
C12 C13 C14 O1 179.8(5) . . . . ?
C12 C13 C14 N3 0.2(6) . . . . ?
C14 O1 C15 C16 -4.6(7) . . . . ?
C14 O1 C15 C20 174.1(4) . . . . ?
C20 C15 C16 C17 1.3(6) . . . . ?
O1 C15 C16 C17 179.8(4) . . . . ?
C20 C15 C16 Pd1 -176.1(4) . . . . ?
O1 C15 C16 Pd1 2.4(6) . . . . ?
C1 O2 C17 C18 -180.0(4) . . . . ?
C1 O2 C17 C16 -0.5(7) . . . . ?
C15 C16 C17 C18 -0.5(6) . . . . ?
Pd1 C16 C17 C18 177.0(4) . . . . ?
C15 C16 C17 O2 -179.9(4) . . . . ?
Pd1 C16 C17 O2 -2.4(6) . . . . ?
O2 C17 C18 C19 179.1(5) . . . . ?
C16 C17 C18 C19 -0.3(8) . . . . ?
C17 C18 C19 C20 0.4(8) . . . . ?
C18 C19 C20 C15 0.3(7) . . . . ?
C16 C15 C20 C19 -1.3(7) . . . . ?
O1 C15 C20 C19 -180.0(4) . . . . ?
C4 C5 C21 C26 -106.2(6) . . . . ?
C6 C5 C21 C26 76.3(6) . . . . ?
C4 C5 C21 C22 77.1(6) . . . . ?
C6 C5 C21 C22 -100.4(6) . . . . ?
C26 C21 C22 F1 -179.3(5) . . . . ?
C5 C21 C22 F1 -2.4(8) . . . . ?
C26 C21 C22 C23 0.0(8) . . . . ?
C5 C21 C22 C23 176.9(5) . . . . ?
F1 C22 C23 F2 2.3(9) . . . . ?
C21 C22 C23 F2 -177.0(5) . . . . ?
F1 C22 C23 C24 179.2(5) . . . . ?
C21 C22 C23 C24 -0.1(9) . . . . ?
F2 C23 C24 F3 -2.4(8) . . . . ?
C22 C23 C24 F3 -179.4(5) . . . . ?
F2 C23 C24 C25 177.6(5) . . . . ?
C22 C23 C24 C25 0.7(9) . . . . ?
F3 C24 C25 F4 -1.3(8) . . . . ?
C23 C24 C25 F4 178.7(5) . . . . ?
F3 C24 C25 C26 178.9(5) . . . . ?
C23 C24 C25 C26 -1.1(9) . . . . ?
F4 C25 C26 F5 1.2(8) . . . . ?
C24 C25 C26 F5 -179.0(5) . . . . ?
F4 C25 C26 C21 -178.8(5) . . . . ?
C24 C25 C26 C21 1.0(9) . . . . ?
C22 C21 C26 F5 179.5(5) . . . . ?
C5 C21 C26 F5 2.8(8) . . . . ?
C22 C21 C26 C25 -0.4(8) . . . . ?
C5 C21 C26 C25 -177.2(5) . . . . ?
C11 C10 C27 C32 83.1(6) . . . . ?
C9 C10 C27 C32 -96.5(6) . . . . ?
C11 C10 C27 C28 -106.2(6) . . . . ?
C9 C10 C27 C28 74.2(6) . . . . ?
C32 C27 C28 F6 178.8(4) . . . . ?
C10 C27 C28 F6 7.5(7) . . . . ?
C32 C27 C28 C29 -0.4(7) . . . . ?
C10 C27 C28 C29 -171.7(5) . . . . ?
F6 C28 C29 F7 0.5(7) . . . . ?
C27 C28 C29 F7 179.7(5) . . . . ?
F6 C28 C29 C30 -178.2(5) . . . . ?
C27 C28 C29 C30 1.0(8) . . . . ?
F7 C29 C30 F8 -1.1(7) . . . . ?
C28 C29 C30 F8 177.6(5) . . . . ?
F7 C29 C30 C31 179.3(5) . . . . ?
C28 C29 C30 C31 -2.0(8) . . . . ?
F8 C30 C31 F9 0.9(7) . . . . ?
C29 C30 C31 F9 -179.4(5) . . . . ?
F8 C30 C31 C32 -177.1(5) . . . . ?
C29 C30 C31 C32 2.5(8) . . . . ?
F9 C31 C32 F10 -0.3(8) . . . . ?
C30 C31 C32 F10 177.7(5) . . . . ?
F9 C31 C32 C27 180.0(5) . . . . ?
C30 C31 C32 C27 -2.0(8) . . . . ?
C28 C27 C32 F10 -178.8(4) . . . . ?
C10 C27 C32 F10 -7.8(7) . . . . ?
C28 C27 C32 C31 0.9(8) . . . . ?
C10 C27 C32 C31 171.9(5) . . . . ?
C36 N4 C33 O4 177.4(5) . . . . ?
Pd2 N4 C33 O4 -2.1(8) . . . . ?
C36 N4 C33 C34 -0.5(6) . . . . ?
Pd2 N4 C33 C34 180.0(4) . . . . ?
C49 O4 C33 N4 0.5(8) . . . . ?
C49 O4 C33 C34 178.3(5) . . . . ?
N4 C33 C34 C35 -0.6(7) . . . . ?
O4 C33 C34 C35 -178.7(5) . . . . ?
C33 C34 C35 C36 1.4(7) . . . . ?
C33 N4 C36 C37 179.5(5) . . . . ?
Pd2 N4 C36 C37 -1.0(7) . . . . ?
C33 N4 C36 C35 1.4(6) . . . . ?
Pd2 N4 C36 C35 -179.1(3) . . . . ?
C34 C35 C36 C37 -179.8(5) . . . . ?
C34 C35 C36 N4 -1.8(6) . . . . ?
N4 C36 C37 C38 0.3(8) . . . . ?
C35 C36 C37 C38 178.0(5) . . . . ?
N4 C36 C37 C53 -179.0(4) . . . . ?
C35 C36 C37 C53 -1.3(8) . . . . ?
C41 N5 C38 C39 -1.2(5) . . . . ?
Pd2 N5 C38 C39 -177.8(3) . . . . ?
C41 N5 C38 C37 179.7(4) . . . . ?
Pd2 N5 C38 C37 3.1(7) . . . . ?
C36 C37 C38 N5 -1.4(8) . . . . ?
C53 C37 C38 N5 177.9(4) . . . . ?
C36 C37 C38 C39 179.6(5) . . . . ?
C53 C37 C38 C39 -1.0(7) . . . . ?
N5 C38 C39 C40 0.3(6) . . . . ?
C37 C38 C39 C40 179.4(5) . . . . ?
C38 C39 C40 C41 0.6(6) . . . . ?
C38 N5 C41 C40 1.6(5) . . . . ?
Pd2 N5 C41 C40 178.2(3) . . . . ?
C38 N5 C41 C42 -177.8(4) . . . . ?
Pd2 N5 C41 C42 -1.2(7) . . . . ?
C39 C40 C41 N5 -1.4(6) . . . . ?
C39 C40 C41 C42 178.0(5) . . . . ?
N5 C41 C42 C43 1.4(8) . . . . ?
C40 C41 C42 C43 -177.9(5) . . . . ?
N5 C41 C42 C59 -177.4(4) . . . . ?
C40 C41 C42 C59 3.4(7) . . . . ?
C41 C42 C43 N6 -0.9(8) . . . . ?
C59 C42 C43 N6 177.9(4) . . . . ?
C41 C42 C43 C44 178.0(5) . . . . ?
C59 C42 C43 C44 -3.2(7) . . . . ?
C46 N6 C43 C42 178.8(4) . . . . ?
Pd2 N6 C43 C42 0.1(7) . . . . ?
C46 N6 C43 C44 -0.3(5) . . . . ?
Pd2 N6 C43 C44 -179.0(3) . . . . ?
C42 C43 C44 C45 -178.5(5) . . . . ?
N6 C43 C44 C45 0.6(5) . . . . ?
C43 C44 C45 C46 -0.5(6) . . . . ?
C43 N6 C46 O3 178.6(4) . . . . ?
Pd2 N6 C46 O3 -2.8(7) . . . . ?
C43 N6 C46 C45 0.0(5) . . . . ?
Pd2 N6 C46 C45 178.6(3) . . . . ?
C47 O3 C46 N6 3.2(8) . . . . ?
C47 O3 C46 C45 -178.3(4) . . . . ?
C44 C45 C46 N6 0.4(6) . . . . ?
C44 C45 C46 O3 -178.3(4) . . . . ?
C46 O3 C47 C52 176.8(4) . . . . ?
C46 O3 C47 C48 -2.8(7) . . . . ?
C52 C47 C48 C49 0.3(6) . . . . ?
O3 C47 C48 C49 179.8(4) . . . . ?
C52 C47 C48 Pd2 -177.6(4) . . . . ?
O3 C47 C48 Pd2 2.0(6) . . . . ?
C47 C48 C49 C50 -2.3(6) . . . . ?
Pd2 C48 C49 C50 175.6(4) . . . . ?
C47 C48 C49 O4 -179.8(4) . . . . ?
Pd2 C48 C49 O4 -1.9(6) . . . . ?
C33 O4 C49 C48 1.7(7) . . . . ?
C33 O4 C49 C50 -176.2(5) . . . . ?
C48 C49 C50 C51 2.3(7) . . . . ?
O4 C49 C50 C51 -179.9(4) . . . . ?
C49 C50 C51 C52 -0.1(7) . . . . ?
C50 C51 C52 C47 -1.7(7) . . . . ?
O3 C47 C52 C51 -178.0(4) . . . . ?
C48 C47 C52 C51 1.6(7) . . . . ?
C36 C37 C53 C54 79.8(6) . . . . ?
C38 C37 C53 C54 -99.6(6) . . . . ?
C36 C37 C53 C58 -104.1(6) . . . . ?
C38 C37 C53 C58 76.5(6) . . . . ?
C58 C53 C54 F11 179.6(5) . . . . ?
C37 C53 C54 F11 -4.1(8) . . . . ?
C58 C53 C54 C55 -1.4(8) . . . . ?
C37 C53 C54 C55 174.9(5) . . . . ?
F11 C54 C55 F12 2.8(10) . . . . ?
C53 C54 C55 F12 -176.2(6) . . . . ?
F11 C54 C55 C56 -179.5(6) . . . . ?
C53 C54 C55 C56 1.5(10) . . . . ?
F12 C55 C56 F13 -2.1(11) . . . . ?
C54 C55 C56 F13 -179.9(6) . . . . ?
F12 C55 C56 C57 177.0(6) . . . . ?
C54 C55 C56 C57 -0.8(11) . . . . ?
F13 C56 C57 F14 0.4(9) . . . . ?
C55 C56 C57 F14 -178.7(6) . . . . ?
F13 C56 C57 C58 179.1(6) . . . . ?
C55 C56 C57 C58 0.1(10) . . . . ?
C54 C53 C58 F15 179.2(5) . . . . ?
C37 C53 C58 F15 2.9(8) . . . . ?
C54 C53 C58 C57 0.7(8) . . . . ?
C37 C53 C58 C57 -175.5(5) . . . . ?
F14 C57 C58 F15 0.2(8) . . . . ?
C56 C57 C58 F15 -178.5(5) . . . . ?
F14 C57 C58 C53 178.7(5) . . . . ?
C56 C57 C58 C53 0.0(9) . . . . ?
C43 C42 C59 C64 -85.2(6) . . . . ?
C41 C42 C59 C64 93.7(6) . . . . ?
C43 C42 C59 C60 89.8(6) . . . . ?
C41 C42 C59 C60 -91.3(6) . . . . ?
C64 C59 C60 F16 179.7(5) . . . . ?
C42 C59 C60 F16 4.6(8) . . . . ?
C64 C59 C60 C61 1.4(8) . . . . ?
C42 C59 C60 C61 -173.7(5) . . . . ?
F16 C60 C61 F17 0.0(8) . . . . ?
C59 C60 C61 F17 178.3(5) . . . . ?
F16 C60 C61 C62 -178.8(5) . . . . ?
C59 C60 C61 C62 -0.5(9) . . . . ?
F17 C61 C62 C63 180.0(5) . . . . ?
C60 C61 C62 C63 -1.2(9) . . . . ?
F17 C61 C62 F18 0.1(9) . . . . ?
C60 C61 C62 F18 178.9(5) . . . . ?
F18 C62 C63 F19 -1.4(9) . . . . ?
C61 C62 C63 F19 178.8(5) . . . . ?
F18 C62 C63 C64 -178.2(5) . . . . ?
C61 C62 C63 C64 1.9(9) . . . . ?
C60 C59 C64 F20 179.5(5) . . . . ?
C42 C59 C64 F20 -5.3(7) . . . . ?
C60 C59 C64 C63 -0.7(8) . . . . ?
C42 C59 C64 C63 174.5(5) . . . . ?
F19 C63 C64 F20 2.0(8) . . . . ?
C62 C63 C64 F20 178.9(5) . . . . ?
F19 C63 C64 C59 -177.8(5) . . . . ?
C62 C63 C64 C59 -0.9(9) . . . . ?

_refine_diff_density_max         2.348
_refine_diff_density_min         -1.517
_refine_diff_density_rms         0.119



