# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2017

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

data_1.DMF
_database_code_depnum_ccdc_archive 'CCDC 1543852'
_audit_update_record             
;
2017-09-14 deposited with the CCDC.
2017-09-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H54 Ag2 F12 N10 O2 P2'
_chemical_formula_weight         1284.67

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c


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

_cell_length_a                   13.6857(12)
_cell_length_b                   19.1641(16)
_cell_length_c                   20.6310(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.861(2)
_cell_angle_gamma                90.00
_cell_volume                     5205.0(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9807
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      26.71

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2592
_exptl_absorpt_coefficient_mu    0.905
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7921
_exptl_absorpt_correction_T_max  0.8540
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            35179
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_sigmaI/netI    0.0440
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.48
_diffrn_reflns_theta_max         27.63
_reflns_number_total             12002
_reflns_number_gt                8789
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0948P)²+5.1892P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12002
_refine_ls_number_parameters     671
_refine_ls_number_restraints     156
_refine_ls_R_factor_all          0.0770
_refine_ls_R_factor_gt           0.0529
_refine_ls_wR_factor_ref         0.1711
_refine_ls_wR_factor_gt          0.1499
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.208
_refine_ls_shift/su_max          0.060
_refine_ls_shift/su_mean         0.002

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.62261(3) 0.44915(2) 0.427795(17) 0.04019(13) Uani 1 1 d . . .
Ag2 Ag 0.82656(3) 0.411034(18) 0.463255(19) 0.04132(13) Uani 1 1 d . . .
C1 C 0.7789(4) 0.3055(2) 0.4626(3) 0.0411(11) Uani 1 1 d . . .
C2 C 0.7573(4) 0.1919(3) 0.4335(3) 0.0460(12) Uani 1 1 d . . .
C3 C 0.7502(6) 0.1276(3) 0.4009(4) 0.0652(17) Uani 1 1 d . . .
H3 H 0.7512 0.1239 0.3562 0.078 Uiso 1 1 calc R . .
C4 C 0.7414(7) 0.0700(3) 0.4384(4) 0.080(2) Uani 1 1 d . . .
H4 H 0.7361 0.0262 0.4183 0.096 Uiso 1 1 calc R . .
C5 C 0.7403(6) 0.0750(3) 0.5054(4) 0.077(2) Uani 1 1 d . . .
H5 H 0.7343 0.0346 0.5289 0.093 Uiso 1 1 calc R . .
C6 C 0.7478(5) 0.1389(3) 0.5378(3) 0.0595(15) Uani 1 1 d . . .
H6 H 0.7471 0.1424 0.5826 0.071 Uiso 1 1 calc R . .
C7 C 0.7565(4) 0.1977(3) 0.5002(3) 0.0478(12) Uani 1 1 d . . .
C8 C 0.7655(4) 0.2970(3) 0.5810(3) 0.0448(11) Uani 1 1 d . . .
H8A H 0.7835 0.3461 0.5827 0.054 Uiso 1 1 calc R . .
H8B H 0.8155 0.2733 0.6166 0.054 Uiso 1 1 calc R . .
C9 C 0.6603(5) 0.2891(3) 0.5931(3) 0.0539(14) Uani 1 1 d . . .
H9A H 0.6394 0.2408 0.5851 0.065 Uiso 1 1 calc R . .
H9B H 0.6666 0.2990 0.6402 0.065 Uiso 1 1 calc R . .
C10 C 0.5766(4) 0.3350(3) 0.5504(3) 0.0454(12) Uani 1 1 d . . .
H10A H 0.5735 0.3288 0.5032 0.054 Uiso 1 1 calc R . .
H10B H 0.5118 0.3206 0.5567 0.054 Uiso 1 1 calc R . .
C11 C 0.6209(4) 0.4588(3) 0.5297(2) 0.0375(10) Uani 1 1 d . . .
C12 C 0.5958(4) 0.4351(3) 0.6315(2) 0.0394(10) Uani 1 1 d . . .
C13 C 0.5728(4) 0.4051(3) 0.6866(3) 0.0482(12) Uani 1 1 d . . .
H13 H 0.5495 0.3594 0.6854 0.058 Uiso 1 1 calc R . .
C14 C 0.5857(4) 0.4458(3) 0.7432(3) 0.0542(14) Uani 1 1 d . . .
H14 H 0.5723 0.4273 0.7815 0.065 Uiso 1 1 calc R . .
C15 C 0.6188(4) 0.5145(3) 0.7436(3) 0.0511(13) Uani 1 1 d . . .
H15 H 0.6281 0.5405 0.7829 0.061 Uiso 1 1 calc R . .
C16 C 0.6383(4) 0.5456(3) 0.6887(3) 0.0454(12) Uani 1 1 d . . .
H16 H 0.6575 0.5922 0.6891 0.054 Uiso 1 1 calc R . .
C17 C 0.6278(4) 0.5035(3) 0.6319(2) 0.0392(10) Uani 1 1 d . . .
C18 C 0.6804(4) 0.5823(3) 0.5503(3) 0.0426(11) Uani 1 1 d . . .
H18A H 0.6360 0.6199 0.5559 0.051 Uiso 1 1 calc R . .
H18B H 0.6802 0.5809 0.5032 0.051 Uiso 1 1 calc R . .
C19 C 0.7870(4) 0.5966(3) 0.5933(3) 0.0498(13) Uani 1 1 d . . .
H19A H 0.7876 0.5923 0.6403 0.060 Uiso 1 1 calc R . .
H19B H 0.8041 0.6446 0.5860 0.060 Uiso 1 1 calc R . .
C20 C 0.8695(4) 0.5493(3) 0.5807(2) 0.0431(11) Uani 1 1 d . . .
H20A H 0.9321 0.5567 0.6159 0.052 Uiso 1 1 calc R . .
H20B H 0.8496 0.5010 0.5829 0.052 Uiso 1 1 calc R . .
C21 C 0.8695(4) 0.5173(2) 0.4631(2) 0.0378(10) Uani 1 1 d . . .
C22 C 0.9221(4) 0.6261(3) 0.4980(3) 0.0412(11) Uani 1 1 d . . .
C23 C 0.9533(4) 0.6876(3) 0.5338(3) 0.0501(13) Uani 1 1 d . . .
H23 H 0.9539 0.6916 0.5789 0.060 Uiso 1 1 calc R . .
C24 C 0.9827(4) 0.7414(3) 0.5005(3) 0.0550(14) Uani 1 1 d . . .
H24 H 1.0015 0.7835 0.5228 0.066 Uiso 1 1 calc R . .
C25 C 0.9854(4) 0.7348(3) 0.4330(4) 0.0603(16) Uani 1 1 d . . .
H25 H 1.0071 0.7724 0.4121 0.072 Uiso 1 1 calc R . .
C26 C 0.9568(4) 0.6741(3) 0.3972(3) 0.0498(13) Uani 1 1 d . . .
H26 H 0.9590 0.6696 0.3528 0.060 Uiso 1 1 calc R . .
C27 C 0.9243(4) 0.6195(3) 0.4312(3) 0.0438(11) Uani 1 1 d . . .
C28 C 0.8709(4) 0.5267(3) 0.3421(3) 0.0478(12) Uani 1 1 d . . .
H28A H 0.8531 0.4776 0.3409 0.057 Uiso 1 1 calc R . .
H28B H 0.9323 0.5310 0.3276 0.057 Uiso 1 1 calc R . .
C29 C 0.7858(4) 0.5666(3) 0.2939(3) 0.0515(13) Uani 1 1 d . . .
H29A H 0.7824 0.5519 0.2483 0.062 Uiso 1 1 calc R . .
H29B H 0.8031 0.6158 0.2973 0.062 Uiso 1 1 calc R . .
C30 C 0.6809(4) 0.5582(3) 0.3046(3) 0.0462(12) Uani 1 1 d . . .
H30A H 0.6855 0.5652 0.3520 0.055 Uiso 1 1 calc R . .
H30B H 0.6360 0.5937 0.2791 0.055 Uiso 1 1 calc R . .
C31 C 0.6232(4) 0.4383(3) 0.3260(2) 0.0381(10) Uani 1 1 d . . .
C32 C 0.6069(4) 0.4670(3) 0.2172(3) 0.0449(12) Uani 1 1 d . . .
C33 C 0.5984(5) 0.5022(4) 0.1569(3) 0.0610(15) Uani 1 1 d . . .
H33 H 0.6197 0.5482 0.1560 0.073 Uiso 1 1 calc R . .
C34 C 0.5563(6) 0.4650(4) 0.0987(3) 0.076(2) Uani 1 1 d . . .
H34 H 0.5497 0.4866 0.0573 0.091 Uiso 1 1 calc R . .
C35 C 0.5237(6) 0.3967(4) 0.0997(3) 0.075(2) Uani 1 1 d . . .
H35 H 0.4949 0.3740 0.0591 0.090 Uiso 1 1 calc R . .
C36 C 0.5330(5) 0.3616(3) 0.1593(3) 0.0597(15) Uani 1 1 d . . .
H36 H 0.5123 0.3155 0.1601 0.072 Uiso 1 1 calc R . .
C37 C 0.5752(4) 0.3989(3) 0.2186(2) 0.0439(12) Uani 1 1 d . . .
C38 C 0.5759(4) 0.3118(3) 0.3087(3) 0.0497(13) Uani 1 1 d . . .
H38A H 0.5092 0.2946 0.2848 0.060 Uiso 1 1 calc R . .
H38B H 0.5801 0.3126 0.3564 0.060 Uiso 1 1 calc R . .
C39 C 0.6560(5) 0.2636(3) 0.2967(3) 0.0584(15) Uani 1 1 d . . .
H39A H 0.6572 0.2682 0.2501 0.070 Uiso 1 1 calc R . .
H39B H 0.6368 0.2159 0.3032 0.070 Uiso 1 1 calc R . .
C40 C 0.7630(5) 0.2766(3) 0.3421(3) 0.0518(13) Uani 1 1 d . . .
H40A H 0.8113 0.2485 0.3268 0.062 Uiso 1 1 calc R . .
H40B H 0.7808 0.3253 0.3391 0.062 Uiso 1 1 calc R . .
C41 C 0.6924(8) 0.7413(6) 0.4153(5) 0.104(3) Uani 1 1 d . . .
H41 H 0.7038 0.7443 0.4618 0.125 Uiso 1 1 calc R . .
C42 C 0.7219(10) 0.7845(7) 0.3159(5) 0.135(4) Uani 1 1 d . . .
H42A H 0.7125 0.7360 0.3044 0.203 Uiso 1 1 calc R . .
H42B H 0.7833 0.8009 0.3071 0.203 Uiso 1 1 calc R . .
H42C H 0.6652 0.8107 0.2893 0.203 Uiso 1 1 calc R . .
C43 C 0.7708(10) 0.8524(6) 0.4220(7) 0.148(5) Uani 1 1 d . . .
H43A H 0.7254 0.8913 0.4093 0.221 Uiso 1 1 calc R . .
H43B H 0.8349 0.8637 0.4141 0.221 Uiso 1 1 calc R . .
H43C H 0.7805 0.8423 0.4689 0.221 Uiso 1 1 calc R . .
C44 C 0.8921(12) 0.4344(9) 0.7496(10) 0.157(5) Uani 1 1 d . . .
H44 H 0.8567 0.4752 0.7525 0.188 Uiso 1 1 calc R . .
C45 C 1.0153(16) 0.3541(12) 0.8109(12) 0.249(11) Uani 1 1 d . . .
H45A H 0.9894 0.3258 0.7716 0.373 Uiso 1 1 calc R . .
H45B H 1.0113 0.3287 0.8502 0.373 Uiso 1 1 calc R . .
H45C H 1.0848 0.3659 0.8148 0.373 Uiso 1 1 calc R . .
C46 C 0.9853(18) 0.4547(11) 0.8691(9) 0.270(14) Uani 1 1 d . . .
H46A H 0.9703 0.4276 0.9043 0.405 Uiso 1 1 calc R . .
H46B H 0.9462 0.4969 0.8627 0.405 Uiso 1 1 calc R . .
H46C H 1.0563 0.4659 0.8813 0.405 Uiso 1 1 calc R . .
F1 F 0.1418(7) 0.6889(5) 0.7875(4) 0.183(3) Uani 1 1 d U . .
F2 F 0.0499(5) 0.6297(4) 0.8421(3) 0.134(2) Uani 1 1 d U . .
F3 F -0.0371(8) 0.5893(6) 0.7458(4) 0.210(4) Uani 1 1 d U . .
F4 F 0.1199(9) 0.5759(5) 0.7789(6) 0.221(4) Uani 1 1 d U . .
F5 F 0.0535(6) 0.6443(4) 0.6932(3) 0.151(3) Uani 1 1 d U . .
F6 F 0.4408(7) 0.1810(3) 0.3460(5) 0.164(3) Uani 1 1 d U . .
F7 F 0.2959(7) 0.1731(4) 0.3324(4) 0.175(3) Uani 1 1 d U . .
F8 F 0.3809(7) 0.1377(3) 0.4282(3) 0.148(2) Uani 1 1 d U . .
F9 F 0.2844(8) 0.2341(4) 0.4189(5) 0.184(3) Uani 1 1 d U . .
F10 F 0.4355(9) 0.2382(5) 0.4514(5) 0.248(5) Uani 1 1 d U . .
F11 F 0.3690(6) 0.2803(3) 0.3537(4) 0.141(2) Uani 1 1 d U . .
F12 F -0.0216(10) 0.6941(7) 0.7590(6) 0.256(5) Uani 1 1 d U . .
N1 N 0.7693(3) 0.2594(2) 0.4117(2) 0.0426(9) Uani 1 1 d . . .
N2 N 0.7680(3) 0.2684(2) 0.5161(2) 0.0409(9) Uani 1 1 d . . .
N3 N 0.5935(3) 0.4088(2) 0.5681(2) 0.0380(9) Uani 1 1 d . . .
N4 N 0.6420(3) 0.5161(2) 0.56863(19) 0.0359(8) Uani 1 1 d . . .
N5 N 0.8880(3) 0.5622(2) 0.5150(2) 0.0380(9) Uani 1 1 d . . .
N6 N 0.8903(3) 0.5526(2) 0.4113(2) 0.0405(9) Uani 1 1 d . . .
N7 N 0.6378(3) 0.4890(2) 0.2837(2) 0.0405(9) Uani 1 1 d . . .
N8 N 0.5888(3) 0.3824(2) 0.28610(19) 0.0399(9) Uani 1 1 d . . .
N9 N 0.7283(5) 0.7930(3) 0.3828(4) 0.087(2) Uani 1 1 d . . .
N10 N 0.9591(10) 0.4137(6) 0.8055(6) 0.130(3) Uani 1 1 d . . .
O1 O 0.6463(8) 0.6914(5) 0.3861(5) 0.164(4) Uani 1 1 d . . .
O2 O 0.8724(11) 0.4069(6) 0.6964(6) 0.207(6) Uani 1 1 d . . .
P1 P 0.05121(19) 0.63896(13) 0.76755(10) 0.0844(6) Uani 1 1 d U . .
P2 P 0.3749(2) 0.20813(10) 0.39042(11) 0.0856(6) Uani 1 1 d U . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 C31 2.113(5) . ?
Ag1 C11 2.117(5) . ?
Ag1 Ag2 2.7826(6) . ?
Ag2 C21 2.121(5) . ?
Ag2 C1 2.123(5) . ?
C1 N1 1.352(6) . ?
C1 N2 1.355(7) . ?
C2 C7 1.384(8) . ?
C2 N1 1.393(7) . ?
C2 C3 1.394(8) . ?
C3 C4 1.371(10) . ?
C3 H3 0.9300 . ?
C4 C5 1.390(11) . ?
C4 H4 0.9300 . ?
C5 C6 1.386(9) . ?
C5 H5 0.9300 . ?
C6 C7 1.390(8) . ?
C6 H6 0.9300 . ?
C7 N2 1.393(6) . ?
C8 N2 1.456(7) . ?
C8 C9 1.535(8) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.521(8) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 N3 1.463(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 N4 1.345(6) . ?
C11 N3 1.360(6) . ?
C12 C17 1.382(7) . ?
C12 C13 1.386(7) . ?
C12 N3 1.394(6) . ?
C13 C14 1.374(8) . ?
C13 H13 0.9300 . ?
C14 C15 1.391(9) . ?
C14 H14 0.9300 . ?
C15 C16 1.370(8) . ?
C15 H15 0.9300 . ?
C16 C17 1.396(7) . ?
C16 H16 0.9300 . ?
C17 N4 1.393(6) . ?
C18 N4 1.462(6) . ?
C18 C19 1.511(7) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.526(8) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 N5 1.466(6) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 N5 1.342(6) . ?
C21 N6 1.358(6) . ?
C22 N5 1.390(6) . ?
C22 C27 1.393(7) . ?
C22 C23 1.394(7) . ?
C23 C24 1.360(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.409(9) . ?
C24 H24 0.9300 . ?
C25 C26 1.376(9) . ?
C25 H25 0.9300 . ?
C26 C27 1.397(7) . ?
C26 H26 0.9300 . ?
C27 N6 1.387(6) . ?
C28 N6 1.467(7) . ?
C28 C29 1.516(8) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.520(8) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 N7 1.467(6) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 N7 1.356(6) . ?
C31 N8 1.355(6) . ?
C32 C37 1.377(8) . ?
C32 N7 1.388(6) . ?
C32 C33 1.391(8) . ?
C33 C34 1.380(9) . ?
C33 H33 0.9300 . ?
C34 C35 1.385(11) . ?
C34 H34 0.9300 . ?
C35 C36 1.377(9) . ?
C35 H35 0.9300 . ?
C36 C37 1.398(7) . ?
C36 H36 0.9300 . ?
C37 N8 1.391(6) . ?
C38 N8 1.457(7) . ?
C38 C39 1.506(9) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 C40 1.529(9) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 N1 1.452(7) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 O1 1.211(11) . ?
C41 N9 1.363(12) . ?
C41 H41 0.9300 . ?
C42 N9 1.369(12) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 N9 1.424(12) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 O2 1.180(17) . ?
C44 N10 1.323(18) . ?
C44 H44 0.9300 . ?
C45 N10 1.364(19) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 N10 1.487(18) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
F1 P1 1.531(8) . ?
F2 P1 1.553(6) . ?
F3 P1 1.508(8) . ?
F4 P1 1.510(9) . ?
F5 P1 1.547(6) . ?
F6 P2 1.540(8) . ?
F7 P2 1.532(7) . ?
F8 P2 1.550(6) . ?
F9 P2 1.589(8) . ?
F10 P2 1.425(7) . ?
F11 P2 1.569(6) . ?
F12 P1 1.430(11) . ?

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
C31 Ag1 C11 179.3(2) . . ?
C31 Ag1 Ag2 87.69(13) . . ?
C11 Ag1 Ag2 92.54(13) . . ?
C21 Ag2 C1 178.30(18) . . ?
C21 Ag2 Ag1 90.35(13) . . ?
C1 Ag2 Ag1 87.95(13) . . ?
N1 C1 N2 106.2(4) . . ?
N1 C1 Ag2 126.3(4) . . ?
N2 C1 Ag2 126.7(4) . . ?
C7 C2 N1 106.3(4) . . ?
C7 C2 C3 122.0(5) . . ?
N1 C2 C3 131.6(6) . . ?
C4 C3 C2 116.5(6) . . ?
C4 C3 H3 121.8 . . ?
C2 C3 H3 121.8 . . ?
C3 C4 C5 122.1(6) . . ?
C3 C4 H4 119.0 . . ?
C5 C4 H4 119.0 . . ?
C6 C5 C4 121.4(6) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C5 C6 C7 116.9(6) . . ?
C5 C6 H6 121.5 . . ?
C7 C6 H6 121.5 . . ?
C2 C7 C6 121.0(5) . . ?
C2 C7 N2 106.3(5) . . ?
C6 C7 N2 132.6(5) . . ?
N2 C8 C9 111.8(4) . . ?
N2 C8 H8A 109.3 . . ?
C9 C8 H8A 109.3 . . ?
N2 C8 H8B 109.3 . . ?
C9 C8 H8B 109.3 . . ?
H8A C8 H8B 107.9 . . ?
C10 C9 C8 116.1(4) . . ?
C10 C9 H9A 108.3 . . ?
C8 C9 H9A 108.3 . . ?
C10 C9 H9B 108.3 . . ?
C8 C9 H9B 108.3 . . ?
H9A C9 H9B 107.4 . . ?
N3 C10 C9 111.9(4) . . ?
N3 C10 H10A 109.2 . . ?
C9 C10 H10A 109.2 . . ?
N3 C10 H10B 109.2 . . ?
C9 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
N4 C11 N3 106.0(4) . . ?
N4 C11 Ag1 127.3(4) . . ?
N3 C11 Ag1 126.7(3) . . ?
C17 C12 C13 122.1(5) . . ?
C17 C12 N3 105.9(4) . . ?
C13 C12 N3 131.9(5) . . ?
C14 C13 C12 117.0(5) . . ?
C14 C13 H13 121.5 . . ?
C12 C13 H13 121.5 . . ?
C13 C14 C15 120.7(5) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C16 C15 C14 122.8(5) . . ?
C16 C15 H15 118.6 . . ?
C14 C15 H15 118.6 . . ?
C15 C16 C17 116.3(5) . . ?
C15 C16 H16 121.8 . . ?
C17 C16 H16 121.8 . . ?
C12 C17 N4 106.5(4) . . ?
C12 C17 C16 120.9(5) . . ?
N4 C17 C16 132.6(5) . . ?
N4 C18 C19 111.3(4) . . ?
N4 C18 H18A 109.4 . . ?
C19 C18 H18A 109.4 . . ?
N4 C18 H18B 109.4 . . ?
C19 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
C18 C19 C20 115.6(4) . . ?
C18 C19 H19A 108.4 . . ?
C20 C19 H19A 108.4 . . ?
C18 C19 H19B 108.4 . . ?
C20 C19 H19B 108.4 . . ?
H19A C19 H19B 107.4 . . ?
N5 C20 C19 112.3(4) . . ?
N5 C20 H20A 109.1 . . ?
C19 C20 H20A 109.1 . . ?
N5 C20 H20B 109.1 . . ?
C19 C20 H20B 109.1 . . ?
H20A C20 H20B 107.9 . . ?
N5 C21 N6 105.9(4) . . ?
N5 C21 Ag2 127.3(4) . . ?
N6 C21 Ag2 126.7(3) . . ?
N5 C22 C27 105.6(4) . . ?
N5 C22 C23 133.3(5) . . ?
C27 C22 C23 121.1(5) . . ?
C24 C23 C22 117.5(6) . . ?
C24 C23 H23 121.2 . . ?
C22 C23 H23 121.2 . . ?
C23 C24 C25 121.5(5) . . ?
C23 C24 H24 119.2 . . ?
C25 C24 H24 119.2 . . ?
C26 C25 C24 121.7(5) . . ?
C26 C25 H25 119.2 . . ?
C24 C25 H25 119.2 . . ?
C25 C26 C27 116.6(6) . . ?
C25 C26 H26 121.7 . . ?
C27 C26 H26 121.7 . . ?
N6 C27 C22 106.3(4) . . ?
N6 C27 C26 132.2(5) . . ?
C22 C27 C26 121.5(5) . . ?
N6 C28 C29 111.7(4) . . ?
N6 C28 H28A 109.3 . . ?
C29 C28 H28A 109.3 . . ?
N6 C28 H28B 109.3 . . ?
C29 C28 H28B 109.3 . . ?
H28A C28 H28B 107.9 . . ?
C28 C29 C30 116.0(5) . . ?
C28 C29 H29A 108.3 . . ?
C30 C29 H29A 108.3 . . ?
C28 C29 H29B 108.3 . . ?
C30 C29 H29B 108.3 . . ?
H29A C29 H29B 107.4 . . ?
N7 C30 C29 111.8(4) . . ?
N7 C30 H30A 109.2 . . ?
C29 C30 H30A 109.2 . . ?
N7 C30 H30B 109.2 . . ?
C29 C30 H30B 109.2 . . ?
H30A C30 H30B 107.9 . . ?
N7 C31 N8 105.4(4) . . ?
N7 C31 Ag1 127.6(3) . . ?
N8 C31 Ag1 125.9(4) . . ?
C37 C32 N7 106.3(4) . . ?
C37 C32 C33 121.9(5) . . ?
N7 C32 C33 131.6(5) . . ?
C34 C33 C32 116.1(6) . . ?
C34 C33 H33 122.0 . . ?
C32 C33 H33 122.0 . . ?
C33 C34 C35 122.3(6) . . ?
C33 C34 H34 118.8 . . ?
C35 C34 H34 118.8 . . ?
C36 C35 C34 121.6(6) . . ?
C36 C35 H35 119.2 . . ?
C34 C35 H35 119.2 . . ?
C35 C36 C37 116.5(6) . . ?
C35 C36 H36 121.7 . . ?
C37 C36 H36 121.7 . . ?
C32 C37 N8 106.3(4) . . ?
C32 C37 C36 121.5(5) . . ?
N8 C37 C36 132.1(5) . . ?
N8 C38 C39 111.1(5) . . ?
N8 C38 H38A 109.4 . . ?
C39 C38 H38A 109.4 . . ?
N8 C38 H38B 109.4 . . ?
C39 C38 H38B 109.4 . . ?
H38A C38 H38B 108.0 . . ?
C38 C39 C40 114.6(4) . . ?
C38 C39 H39A 108.6 . . ?
C40 C39 H39A 108.6 . . ?
C38 C39 H39B 108.6 . . ?
C40 C39 H39B 108.6 . . ?
H39A C39 H39B 107.6 . . ?
N1 C40 C39 110.9(5) . . ?
N1 C40 H40A 109.5 . . ?
C39 C40 H40A 109.5 . . ?
N1 C40 H40B 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 108.0 . . ?
O1 C41 N9 122.6(10) . . ?
O1 C41 H41 118.7 . . ?
N9 C41 H41 118.7 . . ?
N9 C42 H42A 109.5 . . ?
N9 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
N9 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N9 C43 H43A 109.5 . . ?
N9 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
N9 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O2 C44 N10 127.1(19) . . ?
O2 C44 H44 116.4 . . ?
N10 C44 H44 116.4 . . ?
N10 C45 H45A 109.5 . . ?
N10 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
N10 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N10 C46 H46A 109.5 . . ?
N10 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
N10 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C1 N1 C2 110.6(4) . . ?
C1 N1 C40 125.9(4) . . ?
C2 N1 C40 123.3(4) . . ?
C1 N2 C7 110.5(4) . . ?
C1 N2 C8 125.9(4) . . ?
C7 N2 C8 123.6(4) . . ?
C11 N3 C12 110.7(4) . . ?
C11 N3 C10 125.8(4) . . ?
C12 N3 C10 123.0(4) . . ?
C11 N4 C17 110.9(4) . . ?
C11 N4 C18 126.0(4) . . ?
C17 N4 C18 123.0(4) . . ?
C21 N5 C22 111.5(4) . . ?
C21 N5 C20 125.9(4) . . ?
C22 N5 C20 122.5(4) . . ?
C21 N6 C27 110.7(4) . . ?
C21 N6 C28 125.2(4) . . ?
C27 N6 C28 123.8(4) . . ?
C31 N7 C32 111.0(4) . . ?
C31 N7 C30 125.2(4) . . ?
C32 N7 C30 123.8(4) . . ?
C31 N8 C37 110.9(4) . . ?
C31 N8 C38 126.3(4) . . ?
C37 N8 C38 122.5(4) . . ?
C41 N9 C42 118.5(9) . . ?
C41 N9 C43 116.6(10) . . ?
C42 N9 C43 124.9(11) . . ?
C44 N10 C45 124.4(17) . . ?
C44 N10 C46 123.6(17) . . ?
C45 N10 C46 112.0(17) . . ?
F12 P1 F3 87.4(7) . . ?
F12 P1 F4 173.8(8) . . ?
F3 P1 F4 87.4(7) . . ?
F12 P1 F1 93.3(7) . . ?
F3 P1 F1 178.1(5) . . ?
F4 P1 F1 92.0(7) . . ?
F12 P1 F5 91.8(6) . . ?
F3 P1 F5 88.7(4) . . ?
F4 P1 F5 91.5(5) . . ?
F1 P1 F5 89.5(4) . . ?
F12 P1 F2 90.6(6) . . ?
F3 P1 F2 89.8(4) . . ?
F4 P1 F2 86.0(5) . . ?
F1 P1 F2 91.9(4) . . ?
F5 P1 F2 177.2(4) . . ?
F10 P2 F7 169.5(8) . . ?
F10 P2 F6 111.5(7) . . ?
F7 P2 F6 77.9(5) . . ?
F10 P2 F8 88.3(5) . . ?
F7 P2 F8 86.6(4) . . ?
F6 P2 F8 92.7(4) . . ?
F10 P2 F11 90.6(5) . . ?
F7 P2 F11 94.4(5) . . ?
F6 P2 F11 88.3(4) . . ?
F8 P2 F11 178.7(4) . . ?
F10 P2 F9 82.7(7) . . ?
F7 P2 F9 88.3(6) . . ?
F6 P2 F9 165.3(6) . . ?
F8 P2 F9 91.5(4) . . ?
F11 P2 F9 87.7(4) . . ?

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
C31 Ag1 Ag2 C21 90.95(19) . . . . ?
C11 Ag1 Ag2 C21 -89.76(19) . . . . ?
C31 Ag1 Ag2 C1 -89.1(2) . . . . ?
C11 Ag1 Ag2 C1 90.23(19) . . . . ?
C21 Ag2 C1 N1 98(6) . . . . ?
Ag1 Ag2 C1 N1 97.9(4) . . . . ?
C21 Ag2 C1 N2 -93(6) . . . . ?
Ag1 Ag2 C1 N2 -93.4(4) . . . . ?
C7 C2 C3 C4 0.5(10) . . . . ?
N1 C2 C3 C4 178.2(6) . . . . ?
C2 C3 C4 C5 -0.3(12) . . . . ?
C3 C4 C5 C6 0.1(13) . . . . ?
C4 C5 C6 C7 0.1(11) . . . . ?
N1 C2 C7 C6 -178.6(5) . . . . ?
C3 C2 C7 C6 -0.4(9) . . . . ?
N1 C2 C7 N2 0.0(6) . . . . ?
C3 C2 C7 N2 178.2(5) . . . . ?
C5 C6 C7 C2 0.1(9) . . . . ?
C5 C6 C7 N2 -178.1(6) . . . . ?
N2 C8 C9 C10 -70.8(6) . . . . ?
C8 C9 C10 N3 -68.1(6) . . . . ?
C31 Ag1 C11 N4 -162(15) . . . . ?
Ag2 Ag1 C11 N4 89.6(4) . . . . ?
C31 Ag1 C11 N3 14(15) . . . . ?
Ag2 Ag1 C11 N3 -93.7(4) . . . . ?
C17 C12 C13 C14 -1.8(8) . . . . ?
N3 C12 C13 C14 178.4(5) . . . . ?
C12 C13 C14 C15 1.2(8) . . . . ?
C13 C14 C15 C16 1.2(9) . . . . ?
C14 C15 C16 C17 -2.9(8) . . . . ?
C13 C12 C17 N4 -179.0(5) . . . . ?
N3 C12 C17 N4 0.9(5) . . . . ?
C13 C12 C17 C16 0.1(8) . . . . ?
N3 C12 C17 C16 179.9(4) . . . . ?
C15 C16 C17 C12 2.2(7) . . . . ?
C15 C16 C17 N4 -179.0(5) . . . . ?
N4 C18 C19 C20 69.6(6) . . . . ?
C18 C19 C20 N5 69.3(6) . . . . ?
C1 Ag2 C21 N5 89(6) . . . . ?
Ag1 Ag2 C21 N5 89.6(4) . . . . ?
C1 Ag2 C21 N6 -95(6) . . . . ?
Ag1 Ag2 C21 N6 -95.0(4) . . . . ?
N5 C22 C23 C24 180.0(5) . . . . ?
C27 C22 C23 C24 2.0(8) . . . . ?
C22 C23 C24 C25 -2.3(8) . . . . ?
C23 C24 C25 C26 1.1(9) . . . . ?
C24 C25 C26 C27 0.4(8) . . . . ?
N5 C22 C27 N6 0.8(5) . . . . ?
C23 C22 C27 N6 179.2(5) . . . . ?
N5 C22 C27 C26 -179.0(5) . . . . ?
C23 C22 C27 C26 -0.6(8) . . . . ?
C25 C26 C27 N6 179.6(5) . . . . ?
C25 C26 C27 C22 -0.6(8) . . . . ?
N6 C28 C29 C30 -65.8(6) . . . . ?
C28 C29 C30 N7 -72.5(6) . . . . ?
C11 Ag1 C31 N7 157(15) . . . . ?
Ag2 Ag1 C31 N7 -94.9(4) . . . . ?
C11 Ag1 C31 N8 -9(15) . . . . ?
Ag2 Ag1 C31 N8 99.4(4) . . . . ?
C37 C32 C33 C34 0.0(9) . . . . ?
N7 C32 C33 C34 -174.7(6) . . . . ?
C32 C33 C34 C35 0.4(11) . . . . ?
C33 C34 C35 C36 -1.1(12) . . . . ?
C34 C35 C36 C37 1.2(11) . . . . ?
N7 C32 C37 N8 -0.3(6) . . . . ?
C33 C32 C37 N8 -176.2(5) . . . . ?
N7 C32 C37 C36 176.1(5) . . . . ?
C33 C32 C37 C36 0.2(9) . . . . ?
C35 C36 C37 C32 -0.8(9) . . . . ?
C35 C36 C37 N8 174.6(6) . . . . ?
N8 C38 C39 C40 70.4(6) . . . . ?
C38 C39 C40 N1 67.6(6) . . . . ?
N2 C1 N1 C2 -3.0(6) . . . . ?
Ag2 C1 N1 C2 167.6(4) . . . . ?
N2 C1 N1 C40 171.9(5) . . . . ?
Ag2 C1 N1 C40 -17.5(7) . . . . ?
C7 C2 N1 C1 1.9(6) . . . . ?
C3 C2 N1 C1 -176.1(6) . . . . ?
C7 C2 N1 C40 -173.2(5) . . . . ?
C3 C2 N1 C40 8.8(9) . . . . ?
C39 C40 N1 C1 -109.1(6) . . . . ?
C39 C40 N1 C2 65.2(6) . . . . ?
N1 C1 N2 C7 3.0(6) . . . . ?
Ag2 C1 N2 C7 -167.5(4) . . . . ?
N1 C1 N2 C8 -175.4(5) . . . . ?
Ag2 C1 N2 C8 14.1(7) . . . . ?
C2 C7 N2 C1 -1.9(6) . . . . ?
C6 C7 N2 C1 176.5(6) . . . . ?
C2 C7 N2 C8 176.5(5) . . . . ?
C6 C7 N2 C8 -5.1(9) . . . . ?
C9 C8 N2 C1 112.2(5) . . . . ?
C9 C8 N2 C7 -66.0(6) . . . . ?
N4 C11 N3 C12 1.0(5) . . . . ?
Ag1 C11 N3 C12 -176.3(3) . . . . ?
N4 C11 N3 C10 -171.5(4) . . . . ?
Ag1 C11 N3 C10 11.2(7) . . . . ?
C17 C12 N3 C11 -1.2(5) . . . . ?
C13 C12 N3 C11 178.6(5) . . . . ?
C17 C12 N3 C10 171.6(4) . . . . ?
C13 C12 N3 C10 -8.6(8) . . . . ?
C9 C10 N3 C11 108.9(5) . . . . ?
C9 C10 N3 C12 -62.7(6) . . . . ?
N3 C11 N4 C17 -0.4(5) . . . . ?
Ag1 C11 N4 C17 176.9(3) . . . . ?
N3 C11 N4 C18 176.3(4) . . . . ?
Ag1 C11 N4 C18 -6.4(7) . . . . ?
C12 C17 N4 C11 -0.3(5) . . . . ?
C16 C17 N4 C11 -179.2(5) . . . . ?
C12 C17 N4 C18 -177.1(4) . . . . ?
C16 C17 N4 C18 4.0(8) . . . . ?
C19 C18 N4 C11 -113.6(5) . . . . ?
C19 C18 N4 C17 62.8(6) . . . . ?
N6 C21 N5 C22 -1.0(5) . . . . ?
Ag2 C21 N5 C22 175.3(3) . . . . ?
N6 C21 N5 C20 175.5(4) . . . . ?
Ag2 C21 N5 C20 -8.3(7) . . . . ?
C27 C22 N5 C21 0.1(5) . . . . ?
C23 C22 N5 C21 -178.0(5) . . . . ?
C27 C22 N5 C20 -176.4(4) . . . . ?
C23 C22 N5 C20 5.4(8) . . . . ?
C19 C20 N5 C21 -114.3(5) . . . . ?
C19 C20 N5 C22 61.8(6) . . . . ?
N5 C21 N6 C27 1.5(5) . . . . ?
Ag2 C21 N6 C27 -174.8(3) . . . . ?
N5 C21 N6 C28 -173.3(4) . . . . ?
Ag2 C21 N6 C28 10.5(7) . . . . ?
C22 C27 N6 C21 -1.4(5) . . . . ?
C26 C27 N6 C21 178.3(5) . . . . ?
C22 C27 N6 C28 173.4(4) . . . . ?
C26 C27 N6 C28 -6.8(8) . . . . ?
C29 C28 N6 C21 110.5(5) . . . . ?
C29 C28 N6 C27 -63.6(6) . . . . ?
N8 C31 N7 C32 3.8(5) . . . . ?
Ag1 C31 N7 C32 -164.2(4) . . . . ?
N8 C31 N7 C30 -175.9(4) . . . . ?
Ag1 C31 N7 C30 16.1(7) . . . . ?
C37 C32 N7 C31 -2.2(6) . . . . ?
C33 C32 N7 C31 173.1(6) . . . . ?
C37 C32 N7 C30 177.5(5) . . . . ?
C33 C32 N7 C30 -7.1(9) . . . . ?
C29 C30 N7 C31 110.6(6) . . . . ?
C29 C30 N7 C32 -69.2(6) . . . . ?
N7 C31 N8 C37 -4.0(5) . . . . ?
Ag1 C31 N8 C37 164.2(4) . . . . ?
N7 C31 N8 C38 170.5(5) . . . . ?
Ag1 C31 N8 C38 -21.2(7) . . . . ?
C32 C37 N8 C31 2.8(6) . . . . ?
C36 C37 N8 C31 -173.1(6) . . . . ?
C32 C37 N8 C38 -172.0(5) . . . . ?
C36 C37 N8 C38 12.1(9) . . . . ?
C39 C38 N8 C31 -107.5(6) . . . . ?
C39 C38 N8 C37 66.5(6) . . . . ?
O1 C41 N9 C42 -7.4(15) . . . . ?
O1 C41 N9 C43 172.9(11) . . . . ?
O2 C44 N10 C45 -2(3) . . . . ?
O2 C44 N10 C46 174.8(17) . . . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        27.63
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         1.750
_refine_diff_density_min         -0.907
_refine_diff_density_rms         0.119
####################################################################### 
# 
# 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_2.DMF
_database_code_depnum_ccdc_archive 'CCDC 1543853'
_audit_update_record             
;
2017-09-14 deposited with the CCDC.
2017-09-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H62 Ag3 F18 N10 O4 P3'
_chemical_formula_weight         1601.60

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   12.736(5)
_cell_length_b                   30.092(12)
_cell_length_c                   16.190(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.396(5)
_cell_angle_gamma                90.00
_cell_volume                     6138(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6904
_cell_measurement_theta_min      2.11
_cell_measurement_theta_max      23.01

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.733
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3200
_exptl_absorpt_coefficient_mu    1.131
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7972
_exptl_absorpt_correction_T_max  0.8487
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            48491
_diffrn_reflns_av_R_equivalents  0.1306
_diffrn_reflns_av_sigmaI/netI    0.1256
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.44
_diffrn_reflns_theta_max         27.15
_reflns_number_total             13204
_reflns_number_gt                6583
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1409P)²+14.9695P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         13204
_refine_ls_number_parameters     778
_refine_ls_number_restraints     92
_refine_ls_R_factor_all          0.1700
_refine_ls_R_factor_gt           0.0933
_refine_ls_wR_factor_ref         0.2904
_refine_ls_wR_factor_gt          0.2400
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.46451(7) 0.12834(3) 0.42545(7) 0.0681(3) Uani 1 1 d . . .
Ag2 Ag 0.30055(6) 0.31262(3) 0.33441(5) 0.0501(2) Uani 1 1 d . . .
Ag3 Ag 0.23124(7) 0.50728(3) 0.33253(6) 0.0652(3) Uani 1 1 d . . .
P1 P 0.7645(4) 0.14326(17) 0.3274(4) 0.1155(17) Uani 1 1 d U . .
P2 P 0.0618(3) 0.38710(13) 0.1868(2) 0.0749(10) Uani 1 1 d . . .
P3 P 0.2082(3) 0.42963(11) 0.7676(2) 0.0664(8) Uani 1 1 d . . .
F1 F 0.7223(14) 0.1396(6) 0.4154(12) 0.208(6) Uani 1 1 d U . .
F2 F 0.7963(13) 0.1881(4) 0.3531(13) 0.214(7) Uani 1 1 d U . .
F3 F 0.8755(9) 0.1238(5) 0.3643(11) 0.175(5) Uani 1 1 d U . .
F4 F 0.7187(10) 0.0928(4) 0.3095(10) 0.162(4) Uani 1 1 d U . .
F5 F 0.6524(9) 0.1564(4) 0.2951(10) 0.166(5) Uani 1 1 d U . .
F6 F 0.7905(13) 0.1408(6) 0.2376(10) 0.190(5) Uani 1 1 d U . .
F7 F 0.1270(14) 0.4102(5) 0.1255(11) 0.200(8) Uani 1 1 d . . .
F8 F -0.0050(14) 0.3666(8) 0.1098(11) 0.229(9) Uani 1 1 d . . .
F9 F 0.1378(10) 0.3485(4) 0.1805(8) 0.142(4) Uani 1 1 d . . .
F10 F 0.0052(12) 0.3611(5) 0.2500(11) 0.191(7) Uani 1 1 d . . .
F11 F 0.1311(15) 0.4052(5) 0.2635(11) 0.206(7) Uani 1 1 d . . .
F12 F -0.0184(17) 0.4247(7) 0.1860(14) 0.286(14) Uani 1 1 d . . .
F13 F 0.2713(9) 0.3858(3) 0.7504(10) 0.149(5) Uani 1 1 d . . .
F14 F 0.1435(7) 0.4322(4) 0.6760(6) 0.115(3) Uani 1 1 d . . .
F15 F 0.2999(7) 0.4576(3) 0.7375(6) 0.111(3) Uani 1 1 d . . .
F16 F 0.1485(7) 0.4721(3) 0.7887(6) 0.103(3) Uani 1 1 d . . .
F17 F 0.1155(8) 0.4009(3) 0.7934(8) 0.134(4) Uani 1 1 d . . .
F18 F 0.2684(8) 0.4261(5) 0.8583(6) 0.134(4) Uani 1 1 d . . .
O1 O 0.5083(9) 0.0681(4) 0.3703(10) 0.133(5) Uani 1 1 d . . .
H1A H 0.5476 0.0497 0.4123 0.160 Uiso 1 1 d R . .
H1B H 0.5518 0.0752 0.3284 0.160 Uiso 1 1 d R . .
O2 O 0.0961(9) 0.5338(5) 0.2608(11) 0.151(6) Uani 1 1 d . . .
H2A H 0.0452 0.5098 0.2444 0.181 Uiso 1 1 d R . .
H2B H 0.1161 0.5538 0.2147 0.181 Uiso 1 1 d R . .
C43 C 0.1050(13) 0.5755(7) 0.4899(12) 0.116(5) Uani 1 1 d DU . .
H43 H 0.1119 0.6012 0.4568 0.140 Uiso 1 1 calc R . .
C48 C 0.3276(19) 0.4767(6) 1.0400(14) 0.160(7) Uani 1 1 d DU . .
H48A H 0.3936 0.4819 1.0195 0.240 Uiso 1 1 d R . .
H48B H 0.3045 0.4468 1.0269 0.240 Uiso 1 1 d R . .
H48C H 0.3374 0.4808 1.0994 0.240 Uiso 1 1 d R . .
N1 N 0.4795(6) 0.2171(3) 0.5237(6) 0.051(2) Uani 1 1 d . . .
N2 N 0.3263(7) 0.1867(3) 0.5181(6) 0.051(2) Uani 1 1 d . . .
N3 N 0.0950(5) 0.2781(3) 0.3970(5) 0.0436(18) Uani 1 1 d . . .
N4 N 0.1625(6) 0.3324(3) 0.4734(5) 0.0458(19) Uani 1 1 d . . .
N5 N 0.3431(6) 0.4560(3) 0.4803(5) 0.0491(19) Uani 1 1 d . . .
N6 N 0.4563(7) 0.4702(3) 0.3957(6) 0.052(2) Uani 1 1 d . . .
N7 N 0.4675(6) 0.3441(3) 0.2220(5) 0.0455(18) Uani 1 1 d . . .
N8 N 0.5232(6) 0.2888(3) 0.2975(5) 0.0473(19) Uani 1 1 d . . .
N9 N 0.1242(10) 0.5793(5) 0.5776(10) 0.115(4) Uani 1 1 d DU . .
C46 C 0.2920(18) 0.5413(8) 0.9461(16) 0.143(5) Uani 1 1 d DU . .
H46 H 0.2490 0.5638 0.9172 0.172 Uiso 1 1 calc R . .
C1 C 0.4176(8) 0.1829(3) 0.4894(7) 0.051(2) Uani 1 1 d . . .
C2 C 0.3223(9) 0.2235(3) 0.5684(7) 0.057(3) Uani 1 1 d . . .
C3 C 0.2508(9) 0.2403(4) 0.6155(7) 0.058(3) Uani 1 1 d . . .
H3 H 0.1825 0.2274 0.6143 0.070 Uiso 1 1 calc R . .
C4 C 0.2824(10) 0.2774(4) 0.6657(7) 0.063(3) Uani 1 1 d . . .
H4 H 0.2341 0.2898 0.6989 0.076 Uiso 1 1 calc R . .
C5 C 0.3794(11) 0.2961(4) 0.6681(8) 0.067(3) Uani 1 1 d . . .
H5 H 0.3962 0.3217 0.7016 0.080 Uiso 1 1 calc R . .
C6 C 0.4546(10) 0.2792(3) 0.6238(8) 0.062(3) Uani 1 1 d . . .
H6 H 0.5233 0.2920 0.6276 0.075 Uiso 1 1 calc R . .
C7 C 0.4259(8) 0.2427(4) 0.5732(7) 0.053(2) Uani 1 1 d . . .
C8 C 0.2330(8) 0.1570(3) 0.4905(7) 0.055(3) Uani 1 1 d . . .
H8A H 0.2114 0.1423 0.5401 0.066 Uiso 1 1 calc R . .
H8B H 0.2546 0.1336 0.4535 0.066 Uiso 1 1 calc R . .
C9 C 0.1386(9) 0.1822(4) 0.4444(7) 0.059(3) Uani 1 1 d . . .
H9A H 0.1163 0.2052 0.4819 0.071 Uiso 1 1 calc R . .
H9B H 0.0786 0.1613 0.4304 0.071 Uiso 1 1 calc R . .
C10 C 0.1625(9) 0.2043(3) 0.3643(7) 0.052(2) Uani 1 1 d . . .
H10A H 0.1594 0.1817 0.3197 0.062 Uiso 1 1 calc R . .
H10B H 0.2354 0.2166 0.3739 0.062 Uiso 1 1 calc R . .
C11 C 0.0843(9) 0.2419(3) 0.3350(7) 0.057(3) Uani 1 1 d . . .
H11A H 0.0988 0.2534 0.2806 0.068 Uiso 1 1 calc R . .
H11B H 0.0108 0.2303 0.3276 0.068 Uiso 1 1 calc R . .
C12 C 0.1735(7) 0.3075(3) 0.4061(7) 0.050(2) Uani 1 1 d . . .
C13 C 0.0318(7) 0.2834(3) 0.4596(7) 0.048(2) Uani 1 1 d . . .
C14 C -0.0562(9) 0.2596(4) 0.4776(8) 0.064(3) Uani 1 1 d . . .
H14 H -0.0857 0.2354 0.4445 0.076 Uiso 1 1 calc R . .
C15 C -0.0978(9) 0.2744(4) 0.5491(9) 0.069(3) Uani 1 1 d . . .
H15 H -0.1583 0.2597 0.5640 0.083 Uiso 1 1 calc R . .
C16 C -0.0550(9) 0.3092(5) 0.5982(9) 0.072(3) Uani 1 1 d . . .
H16 H -0.0860 0.3176 0.6458 0.086 Uiso 1 1 calc R . .
C17 C 0.0335(9) 0.3320(4) 0.5788(8) 0.059(3) Uani 1 1 d . . .
H17 H 0.0639 0.3561 0.6117 0.071 Uiso 1 1 calc R . .
C18 C 0.0744(7) 0.3177(3) 0.5094(7) 0.045(2) Uani 1 1 d . . .
C19 C 0.2293(7) 0.3691(3) 0.5053(8) 0.050(2) Uani 1 1 d . . .
H19A H 0.2981 0.3670 0.4840 0.060 Uiso 1 1 calc R . .
H19B H 0.2432 0.3675 0.5670 0.060 Uiso 1 1 calc R . .
C20 C 0.1767(7) 0.4127(3) 0.4790(7) 0.050(2) Uani 1 1 d . . .
H20A H 0.1069 0.4141 0.4989 0.060 Uiso 1 1 calc R . .
H20B H 0.1643 0.4144 0.4173 0.060 Uiso 1 1 calc R . .
C21 C 0.2462(8) 0.4535(3) 0.5147(8) 0.053(3) Uani 1 1 d . . .
H21A H 0.2053 0.4812 0.5018 0.064 Uiso 1 1 calc R . .
H21B H 0.2625 0.4508 0.5762 0.064 Uiso 1 1 calc R . .
C22 C 0.3538(9) 0.4760(3) 0.4056(7) 0.050(2) Uani 1 1 d . . .
C23 C 0.4378(8) 0.4357(3) 0.5141(7) 0.050(2) Uani 1 1 d . . .
C24 C 0.4656(9) 0.4126(4) 0.5878(8) 0.064(3) Uani 1 1 d . . .
H24 H 0.4157 0.4059 0.6242 0.077 Uiso 1 1 calc R . .
C25 C 0.5679(12) 0.4003(5) 0.6046(11) 0.088(4) Uani 1 1 d . . .
H25 H 0.5932 0.3868 0.6567 0.106 Uiso 1 1 calc R . .
C26 C 0.6392(11) 0.4071(5) 0.5457(12) 0.090(5) Uani 1 1 d . . .
H26 H 0.7079 0.3942 0.5571 0.108 Uiso 1 1 calc R . .
C27 C 0.6155(9) 0.4301(5) 0.4765(10) 0.073(3) Uani 1 1 d . . .
H27 H 0.6659 0.4364 0.4402 0.087 Uiso 1 1 calc R . .
C28 C 0.5104(8) 0.4444(4) 0.4608(8) 0.057(3) Uani 1 1 d . . .
C29 C 0.4990(10) 0.4824(4) 0.3190(8) 0.064(3) Uani 1 1 d . . .
H29A H 0.5712 0.4949 0.3341 0.077 Uiso 1 1 calc R . .
H29B H 0.4536 0.5057 0.2889 0.077 Uiso 1 1 calc R . .
C30 C 0.5037(9) 0.4428(3) 0.2624(7) 0.055(3) Uani 1 1 d . . .
H30A H 0.5287 0.4528 0.2104 0.066 Uiso 1 1 calc R . .
H30B H 0.5563 0.4214 0.2902 0.066 Uiso 1 1 calc R . .
C31 C 0.3990(8) 0.4198(3) 0.2405(7) 0.049(2) Uani 1 1 d . . .
H31A H 0.3468 0.4415 0.2134 0.059 Uiso 1 1 calc R . .
H31B H 0.3745 0.4101 0.2929 0.059 Uiso 1 1 calc R . .
C32 C 0.3989(8) 0.3790(3) 0.1825(7) 0.052(2) Uani 1 1 d . . .
H32A H 0.3257 0.3674 0.1687 0.062 Uiso 1 1 calc R . .
H32B H 0.4236 0.3881 0.1298 0.062 Uiso 1 1 calc R . .
C33 C 0.4411(6) 0.3153(3) 0.2783(6) 0.040(2) Uani 1 1 d . . .
C34 C 0.5725(8) 0.3359(3) 0.2081(7) 0.049(2) Uani 1 1 d . . .
C35 C 0.6327(9) 0.3564(4) 0.1551(8) 0.064(3) Uani 1 1 d . . .
H35 H 0.6040 0.3794 0.1182 0.077 Uiso 1 1 calc R . .
C36 C 0.7366(10) 0.3424(5) 0.1577(9) 0.073(4) Uani 1 1 d . . .
H36 H 0.7842 0.3579 0.1281 0.087 Uiso 1 1 calc R . .
C37 C 0.7697(9) 0.3051(5) 0.2045(10) 0.077(4) Uani 1 1 d . . .
H37 H 0.8384 0.2935 0.2015 0.092 Uiso 1 1 calc R . .
C38 C 0.7075(8) 0.2841(4) 0.2553(7) 0.061(3) Uani 1 1 d . . .
H38 H 0.7327 0.2594 0.2889 0.074 Uiso 1 1 calc R . .
C39 C 0.6066(8) 0.3008(3) 0.2548(7) 0.052(2) Uani 1 1 d . . .
C40 C 0.5295(8) 0.2514(4) 0.3586(7) 0.058(3) Uani 1 1 d . . .
H40A H 0.5668 0.2260 0.3369 0.070 Uiso 1 1 calc R . .
H40B H 0.4568 0.2415 0.3645 0.070 Uiso 1 1 calc R . .
C41 C 0.5877(9) 0.2645(4) 0.4441(7) 0.061(3) Uani 1 1 d . . .
H41A H 0.5540 0.2914 0.4638 0.074 Uiso 1 1 calc R . .
H41B H 0.6622 0.2719 0.4391 0.074 Uiso 1 1 calc R . .
C42 C 0.5859(8) 0.2273(4) 0.5081(7) 0.057(3) Uani 1 1 d . . .
H42A H 0.6180 0.2003 0.4875 0.069 Uiso 1 1 calc R . .
H42B H 0.6295 0.2362 0.5611 0.069 Uiso 1 1 calc R . .
C44 C 0.1564(15) 0.6224(5) 0.6109(14) 0.114(5) Uani 1 1 d DU . .
H44A H 0.1664 0.6425 0.5650 0.171 Uiso 1 1 calc R . .
H44B H 0.2233 0.6197 0.6491 0.171 Uiso 1 1 calc R . .
H44C H 0.1015 0.6344 0.6412 0.171 Uiso 1 1 calc R . .
C45 C 0.1025(19) 0.5436(7) 0.6308(16) 0.152(7) Uani 1 1 d DU . .
H45A H 0.0356 0.5293 0.6076 0.229 Uiso 1 1 calc R . .
H45B H 0.0968 0.5552 0.6865 0.229 Uiso 1 1 calc R . .
H45C H 0.1602 0.5218 0.6348 0.229 Uiso 1 1 calc R . .
N10 N 0.2504(12) 0.5107(5) 0.9969(11) 0.131(4) Uani 1 1 d DU . .
C47 C 0.1340(13) 0.5083(7) 0.9889(15) 0.135(6) Uani 1 1 d DU . .
H47A H 0.1042 0.5383 0.9825 0.202 Uiso 1 1 calc R . .
H47B H 0.1137 0.4945 1.0390 0.202 Uiso 1 1 calc R . .
H47C H 0.1067 0.4904 0.9398 0.202 Uiso 1 1 calc R . .
O4 O 0.3891(19) 0.5379(7) 0.9401(17) 0.219(8) Uani 1 1 d DU . .
O3 O 0.0802(11) 0.5410(6) 0.4560(11) 0.147(5) Uani 1 1 d DU . .


_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
Ag1 C1 2.074(10) . ?
Ag1 O1 2.130(11) . ?
Ag2 C33 2.124(7) . ?
Ag2 C12 2.129(9) . ?
Ag3 C22 2.046(11) . ?
Ag3 O2 2.089(12) . ?
P1 F2 1.452(12) . ?
P1 F5 1.500(11) . ?
P1 F6 1.538(17) . ?
P1 F3 1.565(12) . ?
P1 F1 1.599(19) . ?
P1 F4 1.638(13) . ?
P2 F11 1.515(15) . ?
P2 F12 1.524(13) . ?
P2 F9 1.525(10) . ?
P2 F8 1.533(15) . ?
P2 F10 1.547(12) . ?
P2 F7 1.548(12) . ?
P3 F16 1.549(8) . ?
P3 F18 1.558(10) . ?
P3 F17 1.568(9) . ?
P3 F15 1.573(8) . ?
P3 F14 1.590(10) . ?
P3 F13 1.590(9) . ?
O1 H1A 0.9600 . ?
O1 H1B 0.9600 . ?
O2 H2A 0.9800 . ?
O2 H2B 1.0192 . ?
C43 O3 1.198(16) . ?
C43 N9 1.410(16) . ?
C43 H43 0.9500 . ?
C48 N10 1.517(16) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9601 . ?
N1 C7 1.364(13) . ?
N1 C1 1.365(13) . ?
N1 C42 1.446(13) . ?
N2 C1 1.319(13) . ?
N2 C2 1.379(14) . ?
N2 C8 1.501(13) . ?
N3 C12 1.328(11) . ?
N3 C13 1.392(12) . ?
N3 C11 1.473(13) . ?
N4 C12 1.346(13) . ?
N4 C18 1.409(11) . ?
N4 C19 1.443(12) . ?
N5 C22 1.374(13) . ?
N5 C23 1.392(13) . ?
N5 C21 1.429(12) . ?
N6 C22 1.349(13) . ?
N6 C28 1.405(15) . ?
N6 C29 1.473(14) . ?
N7 C33 1.338(12) . ?
N7 C34 1.410(12) . ?
N7 C32 1.452(13) . ?
N8 C33 1.314(12) . ?
N8 C39 1.397(12) . ?
N8 C40 1.493(13) . ?
N9 C45 1.428(16) . ?
N9 C44 1.442(15) . ?
C46 O4 1.259(17) . ?
C46 N10 1.389(16) . ?
C46 H46 0.9500 . ?
C2 C3 1.368(14) . ?
C2 C7 1.431(15) . ?
C3 C4 1.405(17) . ?
C3 H3 0.9500 . ?
C4 C5 1.353(17) . ?
C4 H4 0.9500 . ?
C5 C6 1.376(17) . ?
C5 H5 0.9500 . ?
C6 C7 1.387(15) . ?
C6 H6 0.9500 . ?
C8 C9 1.522(16) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.528(16) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.535(15) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C13 C18 1.370(14) . ?
C13 C14 1.397(13) . ?
C14 C15 1.414(17) . ?
C14 H14 0.9500 . ?
C15 C16 1.377(18) . ?
C15 H15 0.9500 . ?
C16 C17 1.394(15) . ?
C16 H16 0.9500 . ?
C17 C18 1.375(14) . ?
C17 H17 0.9500 . ?
C19 C20 1.506(13) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.573(14) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C23 C28 1.380(15) . ?
C23 C24 1.380(16) . ?
C24 C25 1.344(19) . ?
C24 H24 0.9500 . ?
C25 C26 1.42(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.31(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.395(16) . ?
C27 H27 0.9500 . ?
C29 C30 1.508(15) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.500(14) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.545(14) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C34 C39 1.334(15) . ?
C34 C35 1.377(14) . ?
C35 C36 1.385(17) . ?
C35 H35 0.9500 . ?
C36 C37 1.383(19) . ?
C36 H36 0.9500 . ?
C37 C38 1.376(17) . ?
C37 H37 0.9500 . ?
C38 C39 1.378(15) . ?
C38 H38 0.9500 . ?
C40 C41 1.523(16) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.528(16) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
N10 C47 1.471(16) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 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 Ag1 O1 174.0(5) . . ?
C33 Ag2 C12 172.1(4) . . ?
C22 Ag3 O2 174.0(4) . . ?
F2 P1 F5 93.8(8) . . ?
F2 P1 F6 103.1(12) . . ?
F5 P1 F6 90.5(10) . . ?
F2 P1 F3 92.2(8) . . ?
F5 P1 F3 172.8(10) . . ?
F6 P1 F3 92.0(10) . . ?
F2 P1 F1 85.7(12) . . ?
F5 P1 F1 84.3(9) . . ?
F6 P1 F1 170.2(10) . . ?
F3 P1 F1 92.1(10) . . ?
F2 P1 F4 171.8(12) . . ?
F5 P1 F4 83.5(7) . . ?
F6 P1 F4 84.8(9) . . ?
F3 P1 F4 90.0(8) . . ?
F1 P1 F4 86.3(9) . . ?
F11 P2 F12 92.9(13) . . ?
F11 P2 F9 91.6(9) . . ?
F12 P2 F9 175.4(12) . . ?
F11 P2 F8 177.1(11) . . ?
F12 P2 F8 90.0(13) . . ?
F9 P2 F8 85.5(10) . . ?
F11 P2 F10 84.9(11) . . ?
F12 P2 F10 90.3(9) . . ?
F9 P2 F10 91.1(7) . . ?
F8 P2 F10 94.4(11) . . ?
F11 P2 F7 93.5(11) . . ?
F12 P2 F7 94.8(9) . . ?
F9 P2 F7 83.9(7) . . ?
F8 P2 F7 86.9(12) . . ?
F10 P2 F7 174.8(8) . . ?
F16 P3 F18 92.1(6) . . ?
F16 P3 F17 89.1(6) . . ?
F18 P3 F17 89.9(7) . . ?
F16 P3 F15 92.1(6) . . ?
F18 P3 F15 92.4(6) . . ?
F17 P3 F15 177.4(7) . . ?
F16 P3 F14 87.8(6) . . ?
F18 P3 F14 178.0(6) . . ?
F17 P3 F14 88.1(6) . . ?
F15 P3 F14 89.6(5) . . ?
F16 P3 F13 177.3(7) . . ?
F18 P3 F13 85.2(7) . . ?
F17 P3 F13 90.4(6) . . ?
F15 P3 F13 88.4(6) . . ?
F14 P3 F13 94.8(7) . . ?
Ag1 O1 H1A 109.6 . . ?
Ag1 O1 H1B 108.9 . . ?
H1A O1 H1B 109.5 . . ?
Ag3 O2 H2A 109.1 . . ?
Ag3 O2 H2B 111.0 . . ?
H2A O2 H2B 117.5 . . ?
O3 C43 N9 122(2) . . ?
O3 C43 H43 119.1 . . ?
N9 C43 H43 119.1 . . ?
N10 C48 H48A 105.7 . . ?
N10 C48 H48B 111.9 . . ?
H48A C48 H48B 109.5 . . ?
N10 C48 H48C 110.7 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C7 N1 C1 110.8(8) . . ?
C7 N1 C42 123.1(9) . . ?
C1 N1 C42 126.1(9) . . ?
C1 N2 C2 112.8(9) . . ?
C1 N2 C8 122.9(9) . . ?
C2 N2 C8 123.9(9) . . ?
C12 N3 C13 110.3(8) . . ?
C12 N3 C11 124.2(8) . . ?
C13 N3 C11 125.1(8) . . ?
C12 N4 C18 110.1(8) . . ?
C12 N4 C19 126.1(8) . . ?
C18 N4 C19 123.8(8) . . ?
C22 N5 C23 110.3(8) . . ?
C22 N5 C21 124.7(9) . . ?
C23 N5 C21 124.8(9) . . ?
C22 N6 C28 111.0(8) . . ?
C22 N6 C29 123.4(10) . . ?
C28 N6 C29 124.7(9) . . ?
C33 N7 C34 109.5(8) . . ?
C33 N7 C32 125.0(8) . . ?
C34 N7 C32 125.5(8) . . ?
C33 N8 C39 111.3(8) . . ?
C33 N8 C40 125.3(8) . . ?
C39 N8 C40 123.4(8) . . ?
C43 N9 C45 121.8(19) . . ?
C43 N9 C44 116.5(17) . . ?
C45 N9 C44 121.4(19) . . ?
O4 C46 N10 117(2) . . ?
O4 C46 H46 121.4 . . ?
N10 C46 H46 121.4 . . ?
N2 C1 N1 106.1(9) . . ?
N2 C1 Ag1 125.3(8) . . ?
N1 C1 Ag1 127.5(7) . . ?
C3 C2 N2 135.3(11) . . ?
C3 C2 C7 120.2(11) . . ?
N2 C2 C7 104.1(9) . . ?
C2 C3 C4 117.3(11) . . ?
C2 C3 H3 121.3 . . ?
C4 C3 H3 121.3 . . ?
C5 C4 C3 122.0(11) . . ?
C5 C4 H4 119.0 . . ?
C3 C4 H4 119.0 . . ?
C4 C5 C6 122.3(11) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
C5 C6 C7 117.2(11) . . ?
C5 C6 H6 121.4 . . ?
C7 C6 H6 121.4 . . ?
N1 C7 C6 133.0(10) . . ?
N1 C7 C2 106.1(9) . . ?
C6 C7 C2 120.9(10) . . ?
N2 C8 C9 112.6(8) . . ?
N2 C8 H8A 109.1 . . ?
C9 C8 H8A 109.1 . . ?
N2 C8 H8B 109.1 . . ?
C9 C8 H8B 109.1 . . ?
H8A C8 H8B 107.8 . . ?
C8 C9 C10 113.1(9) . . ?
C8 C9 H9A 109.0 . . ?
C10 C9 H9A 109.0 . . ?
C8 C9 H9B 109.0 . . ?
C10 C9 H9B 109.0 . . ?
H9A C9 H9B 107.8 . . ?
C9 C10 C11 112.5(9) . . ?
C9 C10 H10A 109.1 . . ?
C11 C10 H10A 109.1 . . ?
C9 C10 H10B 109.1 . . ?
C11 C10 H10B 109.1 . . ?
H10A C10 H10B 107.8 . . ?
N3 C11 C10 110.0(9) . . ?
N3 C11 H11A 109.7 . . ?
C10 C11 H11A 109.7 . . ?
N3 C11 H11B 109.7 . . ?
C10 C11 H11B 109.7 . . ?
H11A C11 H11B 108.2 . . ?
N3 C12 N4 107.1(8) . . ?
N3 C12 Ag2 127.4(8) . . ?
N4 C12 Ag2 125.4(7) . . ?
C18 C13 N3 107.1(8) . . ?
C18 C13 C14 121.6(9) . . ?
N3 C13 C14 131.2(10) . . ?
C13 C14 C15 114.6(11) . . ?
C13 C14 H14 122.7 . . ?
C15 C14 H14 122.7 . . ?
C16 C15 C14 123.3(10) . . ?
C16 C15 H15 118.4 . . ?
C14 C15 H15 118.4 . . ?
C15 C16 C17 120.5(11) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C18 C17 C16 116.5(11) . . ?
C18 C17 H17 121.8 . . ?
C16 C17 H17 121.8 . . ?
C13 C18 C17 123.5(9) . . ?
C13 C18 N4 105.3(8) . . ?
C17 C18 N4 131.2(9) . . ?
N4 C19 C20 110.6(8) . . ?
N4 C19 H19A 109.5 . . ?
C20 C19 H19A 109.5 . . ?
N4 C19 H19B 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 108.1 . . ?
C19 C20 C21 111.9(8) . . ?
C19 C20 H20A 109.2 . . ?
C21 C20 H20A 109.2 . . ?
C19 C20 H20B 109.2 . . ?
C21 C20 H20B 109.2 . . ?
H20A C20 H20B 107.9 . . ?
N5 C21 C20 111.8(8) . . ?
N5 C21 H21A 109.3 . . ?
C20 C21 H21A 109.3 . . ?
N5 C21 H21B 109.3 . . ?
C20 C21 H21B 109.3 . . ?
H21A C21 H21B 107.9 . . ?
N6 C22 N5 105.7(9) . . ?
N6 C22 Ag3 131.3(8) . . ?
N5 C22 Ag3 123.0(7) . . ?
C28 C23 C24 121.7(10) . . ?
C28 C23 N5 106.9(10) . . ?
C24 C23 N5 131.3(10) . . ?
C25 C24 C23 115.6(12) . . ?
C25 C24 H24 122.2 . . ?
C23 C24 H24 122.2 . . ?
C24 C25 C26 121.3(16) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 H25 119.4 . . ?
C27 C26 C25 123.9(15) . . ?
C27 C26 H26 118.1 . . ?
C25 C26 H26 118.1 . . ?
C26 C27 C28 114.4(13) . . ?
C26 C27 H27 122.8 . . ?
C28 C27 H27 122.8 . . ?
C23 C28 C27 122.7(12) . . ?
C23 C28 N6 105.9(9) . . ?
C27 C28 N6 131.3(11) . . ?
N6 C29 C30 111.5(8) . . ?
N6 C29 H29A 109.3 . . ?
C30 C29 H29A 109.3 . . ?
N6 C29 H29B 109.3 . . ?
C30 C29 H29B 109.3 . . ?
H29A C29 H29B 108.0 . . ?
C31 C30 C29 113.3(9) . . ?
C31 C30 H30A 108.9 . . ?
C29 C30 H30A 108.9 . . ?
C31 C30 H30B 108.9 . . ?
C29 C30 H30B 108.9 . . ?
H30A C30 H30B 107.7 . . ?
C30 C31 C32 115.7(8) . . ?
C30 C31 H31A 108.4 . . ?
C32 C31 H31A 108.4 . . ?
C30 C31 H31B 108.4 . . ?
C32 C31 H31B 108.4 . . ?
H31A C31 H31B 107.4 . . ?
N7 C32 C31 111.0(9) . . ?
N7 C32 H32A 109.4 . . ?
C31 C32 H32A 109.4 . . ?
N7 C32 H32B 109.4 . . ?
C31 C32 H32B 109.4 . . ?
H32A C32 H32B 108.0 . . ?
N8 C33 N7 106.5(7) . . ?
N8 C33 Ag2 124.5(7) . . ?
N7 C33 Ag2 128.9(7) . . ?
C39 C34 C35 122.9(10) . . ?
C39 C34 N7 106.7(8) . . ?
C35 C34 N7 130.3(11) . . ?
C34 C35 C36 117.4(12) . . ?
C34 C35 H35 121.3 . . ?
C36 C35 H35 121.3 . . ?
C37 C36 C35 118.5(11) . . ?
C37 C36 H36 120.7 . . ?
C35 C36 H36 120.7 . . ?
C38 C37 C36 122.9(11) . . ?
C38 C37 H37 118.5 . . ?
C36 C37 H37 118.5 . . ?
C37 C38 C39 116.6(12) . . ?
C37 C38 H38 121.7 . . ?
C39 C38 H38 121.7 . . ?
C34 C39 C38 121.2(10) . . ?
C34 C39 N8 106.1(9) . . ?
C38 C39 N8 132.8(10) . . ?
N8 C40 C41 112.2(9) . . ?
N8 C40 H40A 109.2 . . ?
C41 C40 H40A 109.2 . . ?
N8 C40 H40B 109.2 . . ?
C41 C40 H40B 109.2 . . ?
H40A C40 H40B 107.9 . . ?
C40 C41 C42 111.9(9) . . ?
C40 C41 H41A 109.2 . . ?
C42 C41 H41A 109.2 . . ?
C40 C41 H41B 109.2 . . ?
C42 C41 H41B 109.2 . . ?
H41A C41 H41B 107.9 . . ?
N1 C42 C41 112.4(9) . . ?
N1 C42 H42A 109.1 . . ?
C41 C42 H42A 109.1 . . ?
N1 C42 H42B 109.1 . . ?
C41 C42 H42B 109.1 . . ?
H42A C42 H42B 107.9 . . ?
N9 C44 H44A 109.5 . . ?
N9 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
N9 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N9 C45 H45A 109.5 . . ?
N9 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
N9 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C46 N10 C47 116.6(18) . . ?
C46 N10 C48 116.2(17) . . ?
C47 N10 C48 125.7(17) . . ?
N10 C47 H47A 109.5 . . ?
N10 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
N10 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 C43 N9 C45 -8(2) . . . . ?
O3 C43 N9 C44 178.3(16) . . . . ?
C2 N2 C1 N1 2.5(12) . . . . ?
C8 N2 C1 N1 175.7(9) . . . . ?
C2 N2 C1 Ag1 171.2(7) . . . . ?
C8 N2 C1 Ag1 -15.6(14) . . . . ?
C7 N1 C1 N2 -0.8(12) . . . . ?
C42 N1 C1 N2 -177.9(9) . . . . ?
C7 N1 C1 Ag1 -169.2(8) . . . . ?
C42 N1 C1 Ag1 13.7(15) . . . . ?
O1 Ag1 C1 N2 -51(5) . . . . ?
O1 Ag1 C1 N1 116(4) . . . . ?
C1 N2 C2 C3 -175.6(12) . . . . ?
C8 N2 C2 C3 11.3(19) . . . . ?
C1 N2 C2 C7 -3.1(12) . . . . ?
C8 N2 C2 C7 -176.2(9) . . . . ?
N2 C2 C3 C4 173.5(12) . . . . ?
C7 C2 C3 C4 1.9(16) . . . . ?
C2 C3 C4 C5 -0.1(17) . . . . ?
C3 C4 C5 C6 -2.1(19) . . . . ?
C4 C5 C6 C7 2.3(18) . . . . ?
C1 N1 C7 C6 176.6(12) . . . . ?
C42 N1 C7 C6 -6.1(18) . . . . ?
C1 N1 C7 C2 -1.1(12) . . . . ?
C42 N1 C7 C2 176.2(9) . . . . ?
C5 C6 C7 N1 -177.8(11) . . . . ?
C5 C6 C7 C2 -0.4(16) . . . . ?
C3 C2 C7 N1 176.3(10) . . . . ?
N2 C2 C7 N1 2.4(11) . . . . ?
C3 C2 C7 C6 -1.7(16) . . . . ?
N2 C2 C7 C6 -175.6(10) . . . . ?
C1 N2 C8 C9 -115.6(11) . . . . ?
C2 N2 C8 C9 56.8(13) . . . . ?
N2 C8 C9 C10 61.5(12) . . . . ?
C8 C9 C10 C11 -160.0(9) . . . . ?
C12 N3 C11 C10 76.7(12) . . . . ?
C13 N3 C11 C10 -96.1(11) . . . . ?
C9 C10 C11 N3 64.3(11) . . . . ?
C13 N3 C12 N4 -0.4(11) . . . . ?
C11 N3 C12 N4 -174.1(9) . . . . ?
C13 N3 C12 Ag2 175.6(7) . . . . ?
C11 N3 C12 Ag2 1.9(14) . . . . ?
C18 N4 C12 N3 1.0(11) . . . . ?
C19 N4 C12 N3 -178.7(9) . . . . ?
C18 N4 C12 Ag2 -175.1(7) . . . . ?
C19 N4 C12 Ag2 5.3(14) . . . . ?
C33 Ag2 C12 N3 -114(3) . . . . ?
C33 Ag2 C12 N4 61(3) . . . . ?
C12 N3 C13 C18 -0.3(11) . . . . ?
C11 N3 C13 C18 173.3(9) . . . . ?
C12 N3 C13 C14 -177.3(11) . . . . ?
C11 N3 C13 C14 -3.7(18) . . . . ?
C18 C13 C14 C15 1.5(16) . . . . ?
N3 C13 C14 C15 178.0(11) . . . . ?
C13 C14 C15 C16 -0.8(19) . . . . ?
C14 C15 C16 C17 0(2) . . . . ?
C15 C16 C17 C18 -0.4(18) . . . . ?
N3 C13 C18 C17 -179.0(10) . . . . ?
C14 C13 C18 C17 -1.7(17) . . . . ?
N3 C13 C18 N4 0.9(11) . . . . ?
C14 C13 C18 N4 178.2(10) . . . . ?
C16 C17 C18 C13 1.1(17) . . . . ?
C16 C17 C18 N4 -178.8(10) . . . . ?
C12 N4 C18 C13 -1.2(11) . . . . ?
C19 N4 C18 C13 178.5(9) . . . . ?
C12 N4 C18 C17 178.7(11) . . . . ?
C19 N4 C18 C17 -1.7(17) . . . . ?
C12 N4 C19 C20 100.8(11) . . . . ?
C18 N4 C19 C20 -78.7(12) . . . . ?
N4 C19 C20 C21 178.5(8) . . . . ?
C22 N5 C21 C20 84.6(11) . . . . ?
C23 N5 C21 C20 -89.8(12) . . . . ?
C19 C20 C21 N5 65.7(12) . . . . ?
C28 N6 C22 N5 3.6(10) . . . . ?
C29 N6 C22 N5 173.2(8) . . . . ?
C28 N6 C22 Ag3 -177.2(7) . . . . ?
C29 N6 C22 Ag3 -7.5(14) . . . . ?
C23 N5 C22 N6 -3.5(10) . . . . ?
C21 N5 C22 N6 -178.6(8) . . . . ?
C23 N5 C22 Ag3 177.1(6) . . . . ?
C21 N5 C22 Ag3 2.0(13) . . . . ?
O2 Ag3 C22 N6 140(5) . . . . ?
O2 Ag3 C22 N5 -41(6) . . . . ?
C22 N5 C23 C28 2.2(11) . . . . ?
C21 N5 C23 C28 177.3(9) . . . . ?
C22 N5 C23 C24 178.6(11) . . . . ?
C21 N5 C23 C24 -6.3(17) . . . . ?
C28 C23 C24 C25 1.4(17) . . . . ?
N5 C23 C24 C25 -174.6(11) . . . . ?
C23 C24 C25 C26 -6(2) . . . . ?
C24 C25 C26 C27 9(2) . . . . ?
C25 C26 C27 C28 -6(2) . . . . ?
C24 C23 C28 C27 1.1(17) . . . . ?
N5 C23 C28 C27 178.0(10) . . . . ?
C24 C23 C28 N6 -176.8(10) . . . . ?
N5 C23 C28 N6 0.1(11) . . . . ?
C26 C27 C28 C23 0.9(18) . . . . ?
C26 C27 C28 N6 178.3(12) . . . . ?
C22 N6 C28 C23 -2.3(11) . . . . ?
C29 N6 C28 C23 -171.8(9) . . . . ?
C22 N6 C28 C27 180.0(12) . . . . ?
C29 N6 C28 C27 10.5(18) . . . . ?
C22 N6 C29 C30 -97.1(12) . . . . ?
C28 N6 C29 C30 71.1(14) . . . . ?
N6 C29 C30 C31 55.3(14) . . . . ?
C29 C30 C31 C32 179.9(10) . . . . ?
C33 N7 C32 C31 80.5(11) . . . . ?
C34 N7 C32 C31 -98.4(11) . . . . ?
C30 C31 C32 N7 63.0(12) . . . . ?
C39 N8 C33 N7 1.4(11) . . . . ?
C40 N8 C33 N7 179.8(9) . . . . ?
C39 N8 C33 Ag2 -175.4(7) . . . . ?
C40 N8 C33 Ag2 3.1(14) . . . . ?
C34 N7 C33 N8 -2.1(11) . . . . ?
C32 N7 C33 N8 178.9(9) . . . . ?
C34 N7 C33 Ag2 174.4(7) . . . . ?
C32 N7 C33 Ag2 -4.6(14) . . . . ?
C12 Ag2 C33 N8 35(3) . . . . ?
C12 Ag2 C33 N7 -141(2) . . . . ?
C33 N7 C34 C39 2.1(11) . . . . ?
C32 N7 C34 C39 -178.9(9) . . . . ?
C33 N7 C34 C35 178.8(11) . . . . ?
C32 N7 C34 C35 -2.2(17) . . . . ?
C39 C34 C35 C36 -6.7(17) . . . . ?
N7 C34 C35 C36 177.0(11) . . . . ?
C34 C35 C36 C37 8.3(18) . . . . ?
C35 C36 C37 C38 -7(2) . . . . ?
C36 C37 C38 C39 3(2) . . . . ?
C35 C34 C39 C38 2.9(17) . . . . ?
N7 C34 C39 C38 179.9(10) . . . . ?
C35 C34 C39 N8 -178.2(10) . . . . ?
N7 C34 C39 N8 -1.2(11) . . . . ?
C37 C38 C39 C34 -0.8(17) . . . . ?
C37 C38 C39 N8 -179.4(12) . . . . ?
C33 N8 C39 C34 -0.1(12) . . . . ?
C40 N8 C39 C34 -178.6(9) . . . . ?
C33 N8 C39 C38 178.6(12) . . . . ?
C40 N8 C39 C38 0.2(18) . . . . ?
C33 N8 C40 C41 -98.0(12) . . . . ?
C39 N8 C40 C41 80.3(12) . . . . ?
N8 C40 C41 C42 175.3(8) . . . . ?
C7 N1 C42 C41 -77.8(13) . . . . ?
C1 N1 C42 C41 99.0(12) . . . . ?
C40 C41 C42 N1 -63.6(12) . . . . ?
O4 C46 N10 C47 -166(3) . . . . ?
O4 C46 N10 C48 0(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.970
_diffrn_reflns_theta_full        27.15
_diffrn_measured_fraction_theta_full 0.970
_refine_diff_density_max         1.355
_refine_diff_density_min         -1.435
_refine_diff_density_rms         0.170
####################################################################### 
# 
# 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_7
_database_code_depnum_ccdc_archive 'CCDC 1543856'
_audit_update_record             
;
2017-09-05 deposited with the CCDC.
2017-09-29 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         'C42 H44 N8 Ni, 2(F6 P)'
_chemical_formula_sum            'C42 H44 F12 N8 Ni P2'
_chemical_formula_weight         1009.50

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   13.072(3)
_cell_length_b                   14.373(3)
_cell_length_c                   15.647(4)
_cell_angle_alpha                71.028(4)
_cell_angle_beta                 71.887(4)
_cell_angle_gamma                65.687(4)
_cell_volume                     2479.5(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    3346
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      26.75

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_F_000             1036
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    0.538
_shelx_estimated_absorpt_T_min   0.891
_shelx_estimated_absorpt_T_max   0.953
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6220
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus rotating (TXS)'
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15792
_diffrn_reflns_av_unetI/netI     0.1748
_diffrn_reflns_av_R_equivalents  0.0751
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.356
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             10685
_reflns_number_gt                6057
_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       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0930P)²+4.1518P] 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         10685
_refine_ls_number_parameters     652
_refine_ls_number_restraints     771
_refine_ls_R_factor_all          0.1764
_refine_ls_R_factor_gt           0.1085
_refine_ls_wR_factor_ref         0.2437
_refine_ls_wR_factor_gt          0.2179
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_restrained_S_all      1.119
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7059(5) 0.4112(5) 0.1865(4) 0.0124(13) Uani 1 1 d . . . . .
C2 C 0.5440(5) 0.5449(5) 0.1561(4) 0.0185(14) Uani 1 1 d . . . . .
C3 C 0.6247(5) 0.5868(5) 0.1499(4) 0.0171(14) Uani 1 1 d . . . . .
C4 C 0.5991(6) 0.6948(5) 0.1328(4) 0.0261(17) Uani 1 1 d . . . . .
H4 H 0.6547 0.7238 0.1277 0.031 Uiso 1 1 calc R U . . .
C5 C 0.4885(6) 0.7564(5) 0.1237(5) 0.0307(19) Uani 1 1 d . . . . .
H5 H 0.4666 0.8303 0.1132 0.037 Uiso 1 1 calc R U . . .
C6 C 0.4078(6) 0.7145(5) 0.1293(5) 0.0276(17) Uani 1 1 d . . . . .
H6 H 0.3327 0.7610 0.1222 0.033 Uiso 1 1 calc R U . . .
C7 C 0.4314(6) 0.6085(6) 0.1448(4) 0.0255(16) Uani 1 1 d . . . . .
H7 H 0.3759 0.5803 0.1476 0.031 Uiso 1 1 calc R U . . .
C8 C 0.5414(5) 0.3616(5) 0.1878(4) 0.0203(15) Uani 1 1 d . . . . .
H8A H 0.4572 0.3959 0.2047 0.024 Uiso 1 1 calc R U . . .
H8B H 0.5651 0.3000 0.2385 0.024 Uiso 1 1 calc R U . . .
C9 C 0.5700(5) 0.3241(5) 0.0999(4) 0.0201(15) Uani 1 1 d . . . . .
H9A H 0.6362 0.3425 0.0573 0.024 Uiso 1 1 calc R U . . .
H9B H 0.5038 0.3607 0.0689 0.024 Uiso 1 1 calc R U . . .
C10 C 0.5985(5) 0.2059(5) 0.1194(4) 0.0210(15) Uani 1 1 d . . . . .
H10A H 0.6085 0.1865 0.0614 0.025 Uiso 1 1 calc R U . . .
H10B H 0.5331 0.1874 0.1637 0.025 Uiso 1 1 calc R U . . .
C11 C 0.7081(5) 0.1416(5) 0.1592(4) 0.0206(15) Uani 1 1 d . . . . .
H11A H 0.6946 0.1536 0.2212 0.025 Uiso 1 1 calc R U . . .
H11B H 0.7250 0.0661 0.1662 0.025 Uiso 1 1 calc R U . . .
C12 C 0.8537(5) 0.2283(4) 0.1176(4) 0.0113(13) Uani 1 1 d . . . . .
C13 C 0.9472(5) 0.1873(5) -0.0213(4) 0.0180(14) Uani 1 1 d . . . . .
C14 C 0.8615(5) 0.1416(5) 0.0159(4) 0.0165(14) Uani 1 1 d . . . . .
C15 C 0.8460(5) 0.0801(5) -0.0287(4) 0.0210(15) Uani 1 1 d . . . . .
H15 H 0.7890 0.0483 -0.0025 0.025 Uiso 1 1 calc R U . . .
C16 C 0.9191(6) 0.0680(5) -0.1137(5) 0.0276(17) Uani 1 1 d . . . . .
H16 H 0.9117 0.0269 -0.1467 0.033 Uiso 1 1 calc R U . . .
C17 C 1.0022(6) 0.1145(5) -0.1515(5) 0.0300(18) Uani 1 1 d . . . . .
H17 H 1.0484 0.1057 -0.2106 0.036 Uiso 1 1 calc R U . . .
C18 C 1.0211(6) 0.1730(5) -0.1072(4) 0.0198(15) Uani 1 1 d . . . . .
H18 H 1.0805 0.2021 -0.1331 0.024 Uiso 1 1 calc R U . . .
C19 C 1.0213(5) 0.2910(5) 0.0293(4) 0.0180(14) Uani 1 1 d . . . . .
H19A H 0.9797 0.3548 0.0544 0.022 Uiso 1 1 calc R U . . .
H19B H 1.0501 0.3136 -0.0377 0.022 Uiso 1 1 calc R U . . .
C20 C 1.1236(5) 0.2227(5) 0.0756(4) 0.0178(14) Uani 1 1 d . . . . .
H20A H 1.1864 0.2515 0.0455 0.021 Uiso 1 1 calc R U . . .
H20B H 1.1512 0.1512 0.0650 0.021 Uiso 1 1 calc R U . . .
C21 C 1.0977(5) 0.2148(5) 0.1798(4) 0.0200(15) Uani 1 1 d . . . . .
H21A H 1.1697 0.2014 0.1978 0.024 Uiso 1 1 calc R U . . .
H21B H 1.0432 0.2835 0.1923 0.024 Uiso 1 1 calc R U . . .
C22 C 0.9369(5) 0.1455(5) 0.2710(4) 0.0127(13) Uani 1 1 d . . . . .
C23 C 1.0424(5) -0.0204(5) 0.3280(4) 0.0183(14) Uani 1 1 d . . . . .
C24 C 1.1164(5) 0.0309(5) 0.2742(4) 0.0152(14) Uani 1 1 d . . . . .
C25 C 1.2365(6) -0.0207(5) 0.2587(4) 0.0228(16) Uani 1 1 d . . . . .
H25 H 1.2882 0.0151 0.2222 0.027 Uiso 1 1 calc R U . . .
C26 C 1.2739(6) -0.1258(5) 0.2997(4) 0.0253(16) Uani 1 1 d . . . . .
H26 H 1.3540 -0.1640 0.2915 0.030 Uiso 1 1 calc R U . . .
C27 C 1.1968(6) -0.1782(5) 0.3537(5) 0.0277(17) Uani 1 1 d . . . . .
H27 H 1.2264 -0.2512 0.3796 0.033 Uiso 1 1 calc R U . . .
C28 C 1.0787(6) -0.1267(5) 0.3705(4) 0.0244(16) Uani 1 1 d . . . . .
H28 H 1.0265 -0.1615 0.4082 0.029 Uiso 1 1 calc R U . . .
C29 C 0.8262(5) 0.0323(5) 0.3802(4) 0.0199(15) Uani 1 1 d . . . . .
H29A H 0.8401 -0.0436 0.3930 0.024 Uiso 1 1 calc R U . . .
H29B H 0.7648 0.0704 0.3442 0.024 Uiso 1 1 calc R U . . .
C30 C 0.7861(5) 0.0660(5) 0.4711(4) 0.0220(15) Uani 1 1 d . . . . .
H30A H 0.8232 0.1152 0.4678 0.026 Uiso 1 1 calc R U . . .
H30B H 0.8094 0.0039 0.5216 0.026 Uiso 1 1 calc R U . . .
C31 C 0.6545(5) 0.1198(5) 0.4925(4) 0.0200(15) Uani 1 1 d . . . . .
H31A H 0.6182 0.0714 0.4926 0.024 Uiso 1 1 calc R U . . .
H31B H 0.6302 0.1336 0.5551 0.024 Uiso 1 1 calc R U . . .
C32 C 0.6121(5) 0.2226(5) 0.4233(4) 0.0167(14) Uani 1 1 d . . . . .
H32A H 0.6285 0.2077 0.3620 0.020 Uiso 1 1 calc R U . . .
H32B H 0.5279 0.2544 0.4425 0.020 Uiso 1 1 calc R U . . .
C33 C 0.7565(5) 0.3155(5) 0.3489(4) 0.0147(14) Uani 1 1 d . . . . .
C34 C 0.7140(5) 0.4063(5) 0.4568(4) 0.0163(14) Uani 1 1 d . . . . .
C35 C 0.6383(5) 0.3513(5) 0.4826(4) 0.0177(14) Uani 1 1 d . . . . .
C36 C 0.5529(5) 0.3588(5) 0.5636(5) 0.0249(16) Uani 1 1 d . . . . .
H36 H 0.4994 0.3236 0.5808 0.030 Uiso 1 1 calc R U . . .
C37 C 0.5507(6) 0.4197(5) 0.6167(4) 0.0266(17) Uani 1 1 d . . . . .
H37 H 0.4956 0.4249 0.6729 0.032 Uiso 1 1 calc R U . . .
C38 C 0.6273(6) 0.4745(5) 0.5903(4) 0.0277(17) Uani 1 1 d . . . . .
H38 H 0.6208 0.5171 0.6285 0.033 Uiso 1 1 calc R U . . .
C39 C 0.7131(6) 0.4685(5) 0.5096(4) 0.0223(15) Uani 1 1 d . . . . .
H39 H 0.7664 0.5040 0.4923 0.027 Uiso 1 1 calc R U . . .
C40 C 0.8793(5) 0.4232(5) 0.3256(5) 0.0233(16) Uani 1 1 d . . . . .
H40A H 0.9437 0.3708 0.2941 0.028 Uiso 1 1 calc R U . . .
H40B H 0.9076 0.4347 0.3718 0.028 Uiso 1 1 calc R U . . .
C41 C 0.8432(6) 0.5258(5) 0.2548(4) 0.0225(15) Uani 1 1 d . . . . .
H41A H 0.9005 0.5602 0.2395 0.027 Uiso 1 1 calc R U . . .
H41B H 0.7689 0.5727 0.2830 0.027 Uiso 1 1 calc R U . . .
C42 C 0.8309(5) 0.5136(5) 0.1657(4) 0.0203(15) Uani 1 1 d . . . . .
H42A H 0.8385 0.5757 0.1164 0.024 Uiso 1 1 calc R U . . .
H42B H 0.8955 0.4515 0.1480 0.024 Uiso 1 1 calc R U . . .
F1 F 0.2868(3) 0.3417(3) 0.1113(3) 0.0430(12) Uani 1 1 d . . . . .
F2 F 0.1119(4) 0.5701(3) 0.1339(3) 0.0397(11) Uani 1 1 d . . . . .
F3 F 0.1220(3) 0.4050(3) 0.2100(3) 0.0386(11) Uani 1 1 d . . . . .
F4 F 0.2690(3) 0.4582(4) 0.1894(3) 0.0436(12) Uani 1 1 d . . . . .
F5 F 0.2777(5) 0.5081(4) 0.0351(3) 0.0622(16) Uani 1 1 d . . . . .
F6 F 0.1287(4) 0.4544(3) 0.0557(3) 0.0476(12) Uani 1 1 d . . . . .
N1 N 0.7240(4) 0.5019(4) 0.1686(3) 0.0163(12) Uani 1 1 d . . . . .
N2 N 0.5968(4) 0.4353(4) 0.1795(3) 0.0158(12) Uani 1 1 d . . . . .
N3 N 0.8069(4) 0.1696(4) 0.1005(3) 0.0127(11) Uani 1 1 d . . . . .
N4 N 0.9401(4) 0.2382(4) 0.0423(3) 0.0143(11) Uani 1 1 d . . . . .
N5 N 1.0500(4) 0.1342(4) 0.2384(3) 0.0157(12) Uani 1 1 d . . . . .
N6 N 0.9325(4) 0.0529(4) 0.3244(3) 0.0162(12) Uani 1 1 d . . . . .
N7 N 0.6646(4) 0.2974(4) 0.4153(3) 0.0154(12) Uani 1 1 d . . . . .
N8 N 0.7851(4) 0.3801(4) 0.3744(3) 0.0154(12) Uani 1 1 d . . . . .
Ni1 Ni 0.81376(6) 0.27402(6) 0.23079(5) 0.0112(2) Uani 1 1 d . . . . .
P1 P 0.19979(15) 0.45707(14) 0.12191(12) 0.0244(4) Uani 1 1 d . . . . .
P2 P 0.3336(7) 0.1587(6) 0.6733(6) 0.0474(12) Uani 0.669(10) 1 d D U P A 1
F7 F 0.3771(9) 0.0387(6) 0.7210(8) 0.116(4) Uani 0.669(10) 1 d D U P A 1
F8 F 0.2944(8) 0.2825(6) 0.6256(7) 0.086(3) Uani 0.669(10) 1 d D U P A 1
F9 F 0.3889(9) 0.1362(8) 0.5733(6) 0.079(3) Uani 0.669(10) 1 d D U P A 1
F10 F 0.2186(8) 0.1529(8) 0.6683(8) 0.088(3) Uani 0.669(10) 1 d D U P A 1
F11 F 0.2754(7) 0.1881(9) 0.7728(5) 0.087(3) Uani 0.669(10) 1 d D U P A 1
F12 F 0.4470(6) 0.1676(8) 0.6829(6) 0.076(3) Uani 0.669(10) 1 d D U P A 1
P2' P 0.340(2) 0.1539(19) 0.6747(18) 0.089(4) Uani 0.331(10) 1 d . U P A 2
F7' F 0.3699(15) 0.0304(11) 0.6662(14) 0.090(4) Uani 0.331(10) 1 d D U P A 2
F8' F 0.3085(16) 0.2633(12) 0.6809(15) 0.100(4) Uani 0.331(10) 1 d D U P A 2
F9' F 0.3907(17) 0.1772(15) 0.5662(10) 0.087(4) Uani 0.331(10) 1 d D U P A 2
F10' F 0.2161(14) 0.1827(15) 0.6480(13) 0.086(4) Uani 0.331(10) 1 d D U P A 2
F11' F 0.2880(14) 0.1157(16) 0.7796(9) 0.087(4) Uani 0.331(10) 1 d D U P A 2
F12' F 0.4612(12) 0.1146(15) 0.6964(13) 0.085(4) Uani 0.331(10) 1 d D 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
C1 N1 1.346(8) . ?
C1 N2 1.353(8) . ?
C1 Ni1 1.946(6) . ?
C2 C3 1.381(9) . ?
C2 N2 1.407(8) . ?
C2 C7 1.408(9) . ?
C3 C4 1.396(9) . ?
C3 N1 1.400(8) . ?
C4 C5 1.374(10) . ?
C4 H4 0.9500 . ?
C5 C6 1.384(10) . ?
C5 H5 0.9500 . ?
C6 C7 1.376(9) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 N2 1.465(8) . ?
C8 C9 1.523(9) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.527(9) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.544(9) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 N3 1.457(7) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 N3 1.354(8) . ?
C12 N4 1.371(7) . ?
C12 Ni1 1.933(6) . ?
C13 N4 1.378(8) . ?
C13 C14 1.406(8) . ?
C13 C18 1.410(8) . ?
C14 N3 1.394(7) . ?
C14 C15 1.395(9) . ?
C15 C16 1.391(9) . ?
C15 H15 0.9500 . ?
C16 C17 1.386(10) . ?
C16 H16 0.9500 . ?
C17 C18 1.381(10) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 N4 1.473(8) . ?
C19 C20 1.528(9) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.535(8) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 N5 1.456(8) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 N6 1.336(7) . ?
C22 N5 1.363(7) . ?
C22 Ni1 1.956(6) . ?
C23 C24 1.366(9) . ?
C23 C28 1.393(9) . ?
C23 N6 1.394(8) . ?
C24 N5 1.404(7) . ?
C24 C25 1.412(8) . ?
C25 C26 1.375(9) . ?
C25 H25 0.9500 . ?
C26 C27 1.407(10) . ?
C26 H26 0.9500 . ?
C27 C28 1.390(9) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 N6 1.482(7) . ?
C29 C30 1.520(8) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.544(8) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.523(8) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 N7 1.453(8) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 N8 1.333(8) . ?
C33 N7 1.378(7) . ?
C33 Ni1 1.954(6) . ?
C34 C39 1.396(9) . ?
C34 N8 1.397(7) . ?
C34 C35 1.399(9) . ?
C35 N7 1.383(8) . ?
C35 C36 1.405(8) . ?
C36 C37 1.377(10) . ?
C36 H36 0.9500 . ?
C37 C38 1.405(10) . ?
C37 H37 0.9500 . ?
C38 C39 1.404(9) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 N8 1.491(7) . ?
C40 C41 1.521(9) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.524(9) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 N1 1.459(8) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
F1 P1 1.607(4) . ?
F2 P1 1.588(4) . ?
F3 P1 1.605(4) . ?
F4 P1 1.597(5) . ?
F5 P1 1.590(4) . ?
F6 P1 1.610(5) . ?
P2 F10 1.567(9) . ?
P2 F7 1.573(10) . ?
P2 F9 1.584(10) . ?
P2 F12 1.595(9) . ?
P2 F8 1.615(10) . ?
P2 F11 1.615(10) . ?
P2' F8' 1.48(3) . ?
P2' F12' 1.56(3) . ?
P2' F11' 1.58(3) . ?
P2' F9' 1.60(3) . ?
P2' F10' 1.65(3) . ?
P2' F7' 1.69(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 N2 107.6(5) . . ?
N1 C1 Ni1 124.0(5) . . ?
N2 C1 Ni1 127.9(5) . . ?
C3 C2 N2 106.4(5) . . ?
C3 C2 C7 122.0(6) . . ?
N2 C2 C7 131.5(6) . . ?
C2 C3 C4 121.9(6) . . ?
C2 C3 N1 106.5(5) . . ?
C4 C3 N1 131.5(6) . . ?
C5 C4 C3 115.9(7) . . ?
C5 C4 H4 122.0 . . ?
C3 C4 H4 122.0 . . ?
C4 C5 C6 122.2(7) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
C7 C6 C5 123.0(6) . . ?
C7 C6 H6 118.5 . . ?
C5 C6 H6 118.5 . . ?
C6 C7 C2 115.0(7) . . ?
C6 C7 H7 122.5 . . ?
C2 C7 H7 122.5 . . ?
N2 C8 C9 113.7(5) . . ?
N2 C8 H8A 108.8 . . ?
C9 C8 H8A 108.8 . . ?
N2 C8 H8B 108.8 . . ?
C9 C8 H8B 108.8 . . ?
H8A C8 H8B 107.7 . . ?
C8 C9 C10 112.1(5) . . ?
C8 C9 H9A 109.2 . . ?
C10 C9 H9A 109.2 . . ?
C8 C9 H9B 109.2 . . ?
C10 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
C9 C10 C11 113.0(5) . . ?
C9 C10 H10A 109.0 . . ?
C11 C10 H10A 109.0 . . ?
C9 C10 H10B 109.0 . . ?
C11 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
N3 C11 C10 112.2(5) . . ?
N3 C11 H11A 109.2 . . ?
C10 C11 H11A 109.2 . . ?
N3 C11 H11B 109.2 . . ?
C10 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
N3 C12 N4 105.0(5) . . ?
N3 C12 Ni1 125.8(4) . . ?
N4 C12 Ni1 128.9(5) . . ?
N4 C13 C14 106.4(5) . . ?
N4 C13 C18 133.1(6) . . ?
C14 C13 C18 120.6(6) . . ?
N3 C14 C15 132.3(6) . . ?
N3 C14 C13 105.3(5) . . ?
C15 C14 C13 122.4(6) . . ?
C16 C15 C14 116.1(6) . . ?
C16 C15 H15 122.0 . . ?
C14 C15 H15 122.0 . . ?
C17 C16 C15 121.7(7) . . ?
C17 C16 H16 119.1 . . ?
C15 C16 H16 119.1 . . ?
C18 C17 C16 123.0(6) . . ?
C18 C17 H17 118.5 . . ?
C16 C17 H17 118.5 . . ?
C17 C18 C13 116.2(6) . . ?
C17 C18 H18 121.9 . . ?
C13 C18 H18 121.9 . . ?
N4 C19 C20 113.9(5) . . ?
N4 C19 H19A 108.8 . . ?
C20 C19 H19A 108.8 . . ?
N4 C19 H19B 108.8 . . ?
C20 C19 H19B 108.8 . . ?
H19A C19 H19B 107.7 . . ?
C19 C20 C21 114.4(5) . . ?
C19 C20 H20A 108.7 . . ?
C21 C20 H20A 108.7 . . ?
C19 C20 H20B 108.7 . . ?
C21 C20 H20B 108.7 . . ?
H20A C20 H20B 107.6 . . ?
N5 C21 C20 115.7(5) . . ?
N5 C21 H21A 108.4 . . ?
C20 C21 H21A 108.4 . . ?
N5 C21 H21B 108.4 . . ?
C20 C21 H21B 108.4 . . ?
H21A C21 H21B 107.4 . . ?
N6 C22 N5 107.0(5) . . ?
N6 C22 Ni1 130.2(4) . . ?
N5 C22 Ni1 122.5(4) . . ?
C24 C23 C28 123.1(6) . . ?
C24 C23 N6 106.0(5) . . ?
C28 C23 N6 130.8(6) . . ?
C23 C24 N5 107.3(5) . . ?
C23 C24 C25 121.8(6) . . ?
N5 C24 C25 130.7(6) . . ?
C26 C25 C24 115.9(6) . . ?
C26 C25 H25 122.0 . . ?
C24 C25 H25 122.0 . . ?
C25 C26 C27 121.7(6) . . ?
C25 C26 H26 119.1 . . ?
C27 C26 H26 119.1 . . ?
C28 C27 C26 122.3(6) . . ?
C28 C27 H27 118.9 . . ?
C26 C27 H27 118.9 . . ?
C27 C28 C23 115.1(6) . . ?
C27 C28 H28 122.4 . . ?
C23 C28 H28 122.4 . . ?
N6 C29 C30 112.3(5) . . ?
N6 C29 H29A 109.1 . . ?
C30 C29 H29A 109.1 . . ?
N6 C29 H29B 109.1 . . ?
C30 C29 H29B 109.1 . . ?
H29A C29 H29B 107.9 . . ?
C29 C30 C31 110.9(5) . . ?
C29 C30 H30A 109.5 . . ?
C31 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C31 C30 H30B 109.5 . . ?
H30A C30 H30B 108.1 . . ?
C32 C31 C30 113.1(5) . . ?
C32 C31 H31A 109.0 . . ?
C30 C31 H31A 109.0 . . ?
C32 C31 H31B 109.0 . . ?
C30 C31 H31B 109.0 . . ?
H31A C31 H31B 107.8 . . ?
N7 C32 C31 113.1(5) . . ?
N7 C32 H32A 109.0 . . ?
C31 C32 H32A 109.0 . . ?
N7 C32 H32B 109.0 . . ?
C31 C32 H32B 109.0 . . ?
H32A C32 H32B 107.8 . . ?
N8 C33 N7 106.5(5) . . ?
N8 C33 Ni1 127.1(4) . . ?
N7 C33 Ni1 125.5(5) . . ?
C39 C34 N8 131.9(6) . . ?
C39 C34 C35 123.4(6) . . ?
N8 C34 C35 104.7(5) . . ?
N7 C35 C34 107.7(5) . . ?
N7 C35 C36 131.4(6) . . ?
C34 C35 C36 120.9(6) . . ?
C37 C36 C35 116.6(7) . . ?
C37 C36 H36 121.7 . . ?
C35 C36 H36 121.7 . . ?
C36 C37 C38 122.1(6) . . ?
C36 C37 H37 119.0 . . ?
C38 C37 H37 119.0 . . ?
C39 C38 C37 122.4(7) . . ?
C39 C38 H38 118.8 . . ?
C37 C38 H38 118.8 . . ?
C34 C39 C38 114.6(6) . . ?
C34 C39 H39 122.7 . . ?
C38 C39 H39 122.7 . . ?
N8 C40 C41 113.5(5) . . ?
N8 C40 H40A 108.9 . . ?
C41 C40 H40A 108.9 . . ?
N8 C40 H40B 108.9 . . ?
C41 C40 H40B 108.9 . . ?
H40A C40 H40B 107.7 . . ?
C40 C41 C42 114.3(5) . . ?
C40 C41 H41A 108.7 . . ?
C42 C41 H41A 108.7 . . ?
C40 C41 H41B 108.7 . . ?
C42 C41 H41B 108.7 . . ?
H41A C41 H41B 107.6 . . ?
N1 C42 C41 116.1(5) . . ?
N1 C42 H42A 108.3 . . ?
C41 C42 H42A 108.3 . . ?
N1 C42 H42B 108.3 . . ?
C41 C42 H42B 108.3 . . ?
H42A C42 H42B 107.4 . . ?
C1 N1 C3 110.0(5) . . ?
C1 N1 C42 126.6(5) . . ?
C3 N1 C42 123.4(5) . . ?
C1 N2 C2 109.5(5) . . ?
C1 N2 C8 126.9(5) . . ?
C2 N2 C8 123.5(5) . . ?
C12 N3 C14 111.8(5) . . ?
C12 N3 C11 125.6(5) . . ?
C14 N3 C11 122.5(5) . . ?
C12 N4 C13 111.4(5) . . ?
C12 N4 C19 126.5(5) . . ?
C13 N4 C19 122.0(5) . . ?
C22 N5 C24 108.7(5) . . ?
C22 N5 C21 127.2(5) . . ?
C24 N5 C21 124.0(5) . . ?
C22 N6 C23 110.9(5) . . ?
C22 N6 C29 125.1(5) . . ?
C23 N6 C29 123.8(5) . . ?
C33 N7 C35 109.3(5) . . ?
C33 N7 C32 126.8(5) . . ?
C35 N7 C32 123.4(5) . . ?
C33 N8 C34 111.9(5) . . ?
C33 N8 C40 127.6(5) . . ?
C34 N8 C40 120.6(5) . . ?
C12 Ni1 C1 94.9(2) . . ?
C12 Ni1 C33 172.9(2) . . ?
C1 Ni1 C33 84.0(2) . . ?
C12 Ni1 C22 86.2(2) . . ?
C1 Ni1 C22 172.4(3) . . ?
C33 Ni1 C22 95.8(2) . . ?
F2 P1 F5 90.6(3) . . ?
F2 P1 F4 89.7(2) . . ?
F5 P1 F4 90.5(3) . . ?
F2 P1 F3 89.7(2) . . ?
F5 P1 F3 179.5(3) . . ?
F4 P1 F3 89.1(2) . . ?
F2 P1 F1 178.8(3) . . ?
F5 P1 F1 90.5(3) . . ?
F4 P1 F1 90.6(2) . . ?
F3 P1 F1 89.2(2) . . ?
F2 P1 F6 90.6(2) . . ?
F5 P1 F6 90.7(3) . . ?
F4 P1 F6 178.7(3) . . ?
F3 P1 F6 89.7(3) . . ?
F1 P1 F6 89.1(2) . . ?
F10 P2 F7 91.4(6) . . ?
F10 P2 F9 89.9(6) . . ?
F7 P2 F9 92.2(6) . . ?
F10 P2 F12 176.9(7) . . ?
F7 P2 F12 89.3(6) . . ?
F9 P2 F12 93.0(6) . . ?
F10 P2 F8 91.5(6) . . ?
F7 P2 F8 177.1(7) . . ?
F9 P2 F8 88.3(6) . . ?
F12 P2 F8 87.8(5) . . ?
F10 P2 F11 90.2(6) . . ?
F7 P2 F11 90.8(6) . . ?
F9 P2 F11 177.0(7) . . ?
F12 P2 F11 86.8(5) . . ?
F8 P2 F11 88.7(5) . . ?
F8' P2' F12' 95.6(16) . . ?
F8' P2' F11' 94.4(15) . . ?
F12' P2' F11' 90.7(15) . . ?
F8' P2' F9' 93.8(15) . . ?
F12' P2' F9' 91.5(14) . . ?
F11' P2' F9' 171(2) . . ?
F8' P2' F10' 90.9(14) . . ?
F12' P2' F10' 173.3(19) . . ?
F11' P2' F10' 90.2(13) . . ?
F9' P2' F10' 86.6(14) . . ?
F8' P2' F7' 177(2) . . ?
F12' P2' F7' 87.0(13) . . ?
F11' P2' F7' 85.7(13) . . ?
F9' P2' F7' 85.9(13) . . ?
F10' P2' F7' 86.5(14) . . ?

_refine_diff_density_max         1.273
_refine_diff_density_min         -0.703
_refine_diff_density_rms         0.130



####################################################################### 
# 
# 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_9
_database_code_depnum_ccdc_archive 'CCDC 1543858'
_audit_update_record             
;
2017-09-05 deposited with the CCDC.
2017-09-29 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         'C40 H40 N8 Pd, 2(F6 P)'
_chemical_formula_sum            'C40 H40 F12 N8 P2 Pd'
_chemical_formula_weight         1029.14

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   12.925(4)
_cell_length_b                   13.073(4)
_cell_length_c                   16.324(6)
_cell_angle_alpha                75.270(7)
_cell_angle_beta                 69.306(7)
_cell_angle_gamma                66.767(6)
_cell_volume                     2350.0(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    5741
_cell_measurement_theta_min      2.69
_cell_measurement_theta_max      27.50

_exptl_crystal_description       plate
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_F_000             1040
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.548
_shelx_estimated_absorpt_T_min   0.844
_shelx_estimated_absorpt_T_max   0.942
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'APEX2 CCD detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14560
_diffrn_reflns_av_unetI/netI     0.1091
_diffrn_reflns_av_R_equivalents  0.0558
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.314
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             10118
_reflns_number_gt                7036
_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       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0566P)²+1.4718P] 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         10118
_refine_ls_number_parameters     697
_refine_ls_number_restraints     1906
_refine_ls_R_factor_all          0.0969
_refine_ls_R_factor_gt           0.0613
_refine_ls_wR_factor_ref         0.1579
_refine_ls_wR_factor_gt          0.1422
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.004
_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
C1 C 0.8774(4) 0.7139(3) 0.6145(3) 0.0226(9) Uani 1 1 d . . . . .
C2 C 1.0100(4) 0.6676(4) 0.4847(3) 0.0301(11) Uani 1 1 d . . . . .
C3 C 0.9089(4) 0.6486(4) 0.4905(3) 0.0301(10) Uani 1 1 d . . . . .
C4 C 0.9012(5) 0.6069(4) 0.4229(3) 0.0364(12) Uani 1 1 d . . . . .
H4 H 0.8334 0.5913 0.4273 0.044 Uiso 1 1 calc R U . . .
C5 C 0.9993(5) 0.5893(4) 0.3482(4) 0.0449(14) Uani 1 1 d . . . . .
H5 H 0.9969 0.5626 0.3001 0.054 Uiso 1 1 calc R U . . .
C6 C 1.1003(5) 0.6096(4) 0.3419(3) 0.0417(13) Uani 1 1 d . . . . .
H6 H 1.1643 0.5971 0.2897 0.050 Uiso 1 1 calc R U . . .
C7 C 1.1092(5) 0.6476(4) 0.4102(3) 0.0357(12) Uani 1 1 d . . . . .
H7 H 1.1785 0.6596 0.4070 0.043 Uiso 1 1 calc R U . . .
C8 C 1.0706(4) 0.7431(4) 0.5830(3) 0.0301(11) Uani 1 1 d . . . . .
H8A H 1.0255 0.8116 0.6123 0.036 Uiso 1 1 calc R U . . .
H8B H 1.1244 0.7638 0.5262 0.036 Uiso 1 1 calc R U . . .
C9 C 1.1446(4) 0.6572(4) 0.6408(3) 0.0345(11) Uani 1 1 d . . . . .
H9A H 1.2229 0.6657 0.6205 0.041 Uiso 1 1 calc R U . . .
H9B H 1.1561 0.5813 0.6310 0.041 Uiso 1 1 calc R U . . .
C10 C 1.0950(4) 0.6633(4) 0.7416(3) 0.0346(12) Uani 1 1 d . . . . .
H10A H 1.1619 0.6344 0.7670 0.042 Uiso 1 1 calc R U . . .
H10B H 1.0541 0.7432 0.7505 0.042 Uiso 1 1 calc R U . . .
C11 C 0.8994(4) 0.6340(4) 0.7948(3) 0.0241(9) Uani 1 1 d . . . . .
C12 C 0.9413(4) 0.4713(4) 0.8884(3) 0.0340(11) Uani 1 1 d . . . . .
C13 C 1.0438(4) 0.4992(4) 0.8488(3) 0.0346(12) Uani 1 1 d . . . . .
C14 C 1.1476(5) 0.4325(5) 0.8677(4) 0.0530(16) Uani 1 1 d . . . . .
H14 H 1.2173 0.4511 0.8410 0.064 Uiso 1 1 calc R U . . .
C15 C 1.1454(6) 0.3372(5) 0.9275(6) 0.077(2) Uani 1 1 d . . . . .
H15 H 1.2161 0.2885 0.9410 0.092 Uiso 1 1 calc R U . . .
C16 C 1.0434(6) 0.3090(5) 0.9692(5) 0.065(2) Uani 1 1 d . . . . .
H16 H 1.0460 0.2437 1.0116 0.078 Uiso 1 1 calc R U . . .
C17 C 0.9396(5) 0.3743(4) 0.9497(4) 0.0470(14) Uani 1 1 d . . . . .
H17 H 0.8704 0.3549 0.9763 0.056 Uiso 1 1 calc R U . . .
C18 C 0.7359(4) 0.5519(4) 0.8730(3) 0.0282(10) Uani 1 1 d . . . . .
H18A H 0.7408 0.4722 0.8854 0.034 Uiso 1 1 calc R U . . .
H18B H 0.7086 0.5856 0.8195 0.034 Uiso 1 1 calc R U . . .
C19 C 0.6444(4) 0.6108(4) 0.9494(3) 0.0302(11) Uani 1 1 d . . . . .
H19A H 0.6825 0.6005 0.9954 0.036 Uiso 1 1 calc R U . . .
H19B H 0.5844 0.5735 0.9752 0.036 Uiso 1 1 calc R U . . .
C20 C 0.5828(4) 0.7353(4) 0.9275(3) 0.0301(11) Uani 1 1 d . . . . .
H20A H 0.5669 0.7477 0.8701 0.036 Uiso 1 1 calc R U . . .
H20B H 0.5059 0.7574 0.9728 0.036 Uiso 1 1 calc R U . . .
C21 C 0.7278(4) 0.8386(4) 0.8506(3) 0.0226(9) Uani 1 1 d . . . . .
C22 C 0.6953(4) 0.9329(4) 0.9607(3) 0.0293(10) Uani 1 1 d . . . . .
C23 C 0.6231(4) 0.8677(4) 0.9921(3) 0.0299(10) Uani 1 1 d . . . . .
C24 C 0.5508(4) 0.8630(4) 1.0790(3) 0.0389(12) Uani 1 1 d . . . . .
H24 H 0.5013 0.8185 1.1004 0.047 Uiso 1 1 calc R U . . .
C25 C 0.5561(5) 0.9274(5) 1.1320(4) 0.0458(14) Uani 1 1 d . . . . .
H25 H 0.5087 0.9269 1.1916 0.055 Uiso 1 1 calc R U . . .
C26 C 0.6288(5) 0.9933(5) 1.1008(4) 0.0472(14) Uani 1 1 d . . . . .
H26 H 0.6299 1.0354 1.1399 0.057 Uiso 1 1 calc R U . . .
C27 C 0.6995(5) 0.9984(4) 1.0139(3) 0.0377(12) Uani 1 1 d . . . . .
H27 H 0.7479 1.0440 0.9921 0.045 Uiso 1 1 calc R U . . .
C28 C 0.8456(4) 0.9661(4) 0.8145(3) 0.0318(11) Uani 1 1 d . . . . .
H28A H 0.9108 0.9092 0.7790 0.038 Uiso 1 1 calc R U . . .
H28B H 0.8782 0.9865 0.8521 0.038 Uiso 1 1 calc R U . . .
C29 C 0.8016(5) 1.0708(4) 0.7512(3) 0.0353(12) Uani 1 1 d . . . . .
H29A H 0.8500 1.1186 0.7392 0.042 Uiso 1 1 calc R U . . .
H29B H 0.7199 1.1139 0.7813 0.042 Uiso 1 1 calc R U . . .
C30 C 0.8042(4) 1.0485(4) 0.6627(3) 0.0328(11) Uani 1 1 d . . . . .
H30A H 0.8090 1.1157 0.6188 0.039 Uiso 1 1 calc R U . . .
H30B H 0.8767 0.9853 0.6425 0.039 Uiso 1 1 calc R U . . .
C31 C 0.6957(4) 0.9170(4) 0.6793(3) 0.0261(10) Uani 1 1 d . . . . .
C32 C 0.5319(4) 1.0431(4) 0.6462(3) 0.0315(11) Uani 1 1 d . . . . .
C33 C 0.6030(5) 1.1013(4) 0.6431(3) 0.0348(12) Uani 1 1 d . . . . .
C34 C 0.5656(6) 1.2188(5) 0.6299(4) 0.0505(15) Uani 1 1 d . . . . .
H34 H 0.6137 1.2593 0.6277 0.061 Uiso 1 1 calc R U . . .
C35 C 0.4517(7) 1.2728(5) 0.6199(4) 0.066(2) Uani 1 1 d . . . . .
H35 H 0.4215 1.3526 0.6109 0.079 Uiso 1 1 calc R U . . .
C36 C 0.3831(6) 1.2136(6) 0.6230(5) 0.066(2) Uani 1 1 d . . . . .
H36 H 0.3069 1.2542 0.6159 0.079 Uiso 1 1 calc R U . . .
C37 C 0.4196(5) 1.0979(5) 0.6358(4) 0.0488(15) Uani 1 1 d . . . . .
H37 H 0.3712 1.0580 0.6374 0.059 Uiso 1 1 calc R U . . .
C38 C 0.5502(4) 0.8373(4) 0.6768(3) 0.0334(11) Uani 1 1 d . . . . .
H38A H 0.4644 0.8690 0.6853 0.040 Uiso 1 1 calc R U . . .
H38B H 0.5639 0.7847 0.7305 0.040 Uiso 1 1 calc R U . . .
C39 C 0.6074(4) 0.7713(4) 0.5979(3) 0.0314(11) Uani 1 1 d . . . . .
H39A H 0.6329 0.8215 0.5444 0.038 Uiso 1 1 calc R U . . .
H39B H 0.5473 0.7494 0.5892 0.038 Uiso 1 1 calc R U . . .
C40 C 0.7130(4) 0.6653(4) 0.6063(3) 0.0298(11) Uani 1 1 d . . . . .
H40A H 0.7012 0.6345 0.6697 0.036 Uiso 1 1 calc R U . . .
H40B H 0.7134 0.6088 0.5757 0.036 Uiso 1 1 calc R U . . .
N1 N 0.8294(3) 0.6781(3) 0.5715(2) 0.0272(9) Uani 1 1 d . . . . .
N2 N 0.9869(3) 0.7077(3) 0.5633(2) 0.0282(9) Uani 1 1 d . . . . .
N3 N 1.0131(3) 0.6012(3) 0.7918(3) 0.0291(9) Uani 1 1 d . . . . .
N4 N 0.8559(3) 0.5554(3) 0.8527(3) 0.0278(9) Uani 1 1 d . . . . .
N5 N 0.6448(3) 0.8105(3) 0.9223(2) 0.0258(8) Uani 1 1 d . . . . .
N6 N 0.7570(3) 0.9137(3) 0.8730(2) 0.0259(8) Uani 1 1 d . . . . .
N7 N 0.7040(3) 1.0220(3) 0.6632(2) 0.0283(9) Uani 1 1 d . . . . .
N8 N 0.5934(3) 0.9296(3) 0.6681(2) 0.0267(8) Uani 1 1 d . . . . .
Pd1 Pd 0.80149(3) 0.77510(3) 0.73313(2) 0.02385(12) Uani 1 1 d . . . . .
P2 P 0.4888(6) 0.4898(6) 0.7789(5) 0.0507(16) Uani 0.535(3) 1 d D U P A 1
F7 F 0.3611(7) 0.5510(9) 0.8453(7) 0.081(3) Uani 0.535(3) 1 d D U P A 1
F8 F 0.6144(7) 0.4308(8) 0.7192(6) 0.101(3) Uani 0.535(3) 1 d D U P A 1
F9 F 0.4617(7) 0.3760(6) 0.8090(6) 0.080(2) Uani 0.535(3) 1 d D U P A 1
F10 F 0.5407(7) 0.4617(8) 0.8609(5) 0.085(2) Uani 0.535(3) 1 d D U P A 1
F11 F 0.5119(8) 0.6072(6) 0.7564(7) 0.089(3) Uani 0.535(3) 1 d D U P A 1
F12 F 0.4286(9) 0.5227(9) 0.7036(6) 0.104(3) Uani 0.535(3) 1 d D U P A 1
P2A P 0.4904(11) 0.4897(10) 0.7621(8) 0.048(2) Uani 0.253(3) 1 d D U P B 2
F7A F 0.3915(13) 0.5162(15) 0.8522(9) 0.082(5) Uani 0.253(3) 1 d D U P B 2
F8A F 0.5883(12) 0.4653(13) 0.6697(9) 0.080(4) Uani 0.253(3) 1 d D U P B 2
F9A F 0.5202(14) 0.3593(10) 0.7915(11) 0.080(4) Uani 0.253(3) 1 d D U P B 2
F10A F 0.3955(12) 0.4916(14) 0.7192(10) 0.068(4) Uani 0.253(3) 1 d D U P B 2
F11A F 0.4644(14) 0.6217(9) 0.7280(10) 0.064(4) Uani 0.253(3) 1 d D U P B 2
F12A F 0.5845(13) 0.4913(15) 0.8024(11) 0.080(3) Uani 0.253(3) 1 d D U P B 2
P2B P 0.4777(13) 0.4972(12) 0.7752(10) 0.079(4) Uani 0.211(3) 1 d D U P C 3
F7B F 0.3566(14) 0.5412(17) 0.8503(12) 0.061(4) Uani 0.211(3) 1 d D U P C 3
F8B F 0.5961(14) 0.4552(17) 0.7002(12) 0.084(5) Uani 0.211(3) 1 d D U P C 3
F9B F 0.4208(16) 0.4306(17) 0.7448(13) 0.073(4) Uani 0.211(3) 1 d D U P C 3
F10B F 0.4297(17) 0.6056(14) 0.7092(12) 0.081(5) Uani 0.211(3) 1 d D U P C 3
F11B F 0.5329(16) 0.5654(18) 0.8057(12) 0.069(3) Uani 0.211(3) 1 d D U P C 3
F12B F 0.5202(17) 0.3912(15) 0.8438(12) 0.093(5) Uani 0.211(3) 1 d D U P C 3
P1 P 0.83070(13) 0.00547(12) 0.39691(9) 0.0399(3) Uani 1 1 d . . . . .
F1 F 0.9137(3) 0.0687(3) 0.3218(2) 0.0601(10) Uani 1 1 d . . . . .
F2 F 0.7496(4) -0.0580(3) 0.4706(2) 0.0784(12) Uani 1 1 d . . . . .
F3 F 0.7858(4) 0.1030(4) 0.4545(3) 0.0862(14) Uani 1 1 d . . . . .
F4 F 0.7333(4) 0.0695(4) 0.3493(3) 0.0963(16) Uani 1 1 d . . . . .
F5 F 0.8780(4) -0.0911(3) 0.3390(3) 0.0950(15) Uani 1 1 d . . . . .
F6 F 0.9322(4) -0.0577(4) 0.4433(4) 0.1139(19) 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
C1 N1 1.342(5) . ?
C1 N2 1.347(5) . ?
C1 Pd1 2.044(4) . ?
C2 C3 1.391(6) . ?
C2 N2 1.399(6) . ?
C2 C7 1.409(6) . ?
C3 N1 1.393(6) . ?
C3 C4 1.396(7) . ?
C4 C5 1.403(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.397(8) . ?
C5 H5 0.9500 . ?
C6 C7 1.385(7) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 N2 1.485(5) . ?
C8 C9 1.523(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.551(7) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 N3 1.476(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 N3 1.345(5) . ?
C11 N4 1.360(5) . ?
C11 Pd1 2.033(5) . ?
C12 N4 1.391(6) . ?
C12 C13 1.401(7) . ?
C12 C17 1.403(7) . ?
C13 C14 1.374(7) . ?
C13 N3 1.420(6) . ?
C14 C15 1.376(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.399(9) . ?
C15 H15 0.9500 . ?
C16 C17 1.375(8) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 N4 1.485(5) . ?
C18 C19 1.508(6) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.515(6) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 N5 1.465(5) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 N6 1.347(5) . ?
C21 N5 1.364(5) . ?
C21 Pd1 2.042(4) . ?
C22 C23 1.388(6) . ?
C22 C27 1.393(6) . ?
C22 N6 1.401(6) . ?
C23 C24 1.398(7) . ?
C23 N5 1.406(6) . ?
C24 C25 1.385(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.400(8) . ?
C25 H25 0.9500 . ?
C26 C27 1.391(7) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 N6 1.486(5) . ?
C28 C29 1.531(6) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.531(6) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 N7 1.464(6) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 N8 1.339(5) . ?
C31 N7 1.370(5) . ?
C31 Pd1 2.025(5) . ?
C32 C33 1.388(7) . ?
C32 C37 1.394(7) . ?
C32 N8 1.401(6) . ?
C33 N7 1.396(6) . ?
C33 C34 1.400(7) . ?
C34 C35 1.408(9) . ?
C34 H34 0.9500 . ?
C35 C36 1.371(9) . ?
C35 H35 0.9500 . ?
C36 C37 1.379(8) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 N8 1.474(6) . ?
C38 C39 1.529(6) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.532(6) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 N1 1.469(5) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
P2 F12 1.565(8) . ?
P2 F8 1.568(8) . ?
P2 F9 1.580(8) . ?
P2 F10 1.601(8) . ?
P2 F11 1.605(8) . ?
P2 F7 1.635(8) . ?
P2A F9A 1.576(11) . ?
P2A F7A 1.581(11) . ?
P2A F12A 1.583(11) . ?
P2A F8A 1.598(11) . ?
P2A F10A 1.602(11) . ?
P2A F11A 1.608(11) . ?
P2B F8B 1.580(12) . ?
P2B F12B 1.587(12) . ?
P2B F11B 1.591(12) . ?
P2B F9B 1.591(12) . ?
P2B F10B 1.599(12) . ?
P2B F7B 1.605(12) . ?
P1 F4 1.554(4) . ?
P1 F5 1.565(4) . ?
P1 F3 1.577(4) . ?
P1 F6 1.583(4) . ?
P1 F2 1.588(3) . ?
P1 F1 1.610(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 N2 107.6(4) . . ?
N1 C1 Pd1 128.1(3) . . ?
N2 C1 Pd1 124.2(3) . . ?
C3 C2 N2 105.8(4) . . ?
C3 C2 C7 122.1(4) . . ?
N2 C2 C7 132.1(4) . . ?
C2 C3 N1 106.7(4) . . ?
C2 C3 C4 121.5(5) . . ?
N1 C3 C4 131.9(5) . . ?
C3 C4 C5 116.2(5) . . ?
C3 C4 H4 121.9 . . ?
C5 C4 H4 121.9 . . ?
C6 C5 C4 122.3(5) . . ?
C6 C5 H5 118.8 . . ?
C4 C5 H5 118.8 . . ?
C7 C6 C5 121.4(5) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C6 C7 C2 116.5(5) . . ?
C6 C7 H7 121.8 . . ?
C2 C7 H7 121.8 . . ?
N2 C8 C9 116.3(4) . . ?
N2 C8 H8A 108.2 . . ?
C9 C8 H8A 108.2 . . ?
N2 C8 H8B 108.2 . . ?
C9 C8 H8B 108.2 . . ?
H8A C8 H8B 107.4 . . ?
C8 C9 C10 116.6(4) . . ?
C8 C9 H9A 108.2 . . ?
C10 C9 H9A 108.2 . . ?
C8 C9 H9B 108.2 . . ?
C10 C9 H9B 108.2 . . ?
H9A C9 H9B 107.3 . . ?
N3 C10 C9 116.2(4) . . ?
N3 C10 H10A 108.2 . . ?
C9 C10 H10A 108.2 . . ?
N3 C10 H10B 108.2 . . ?
C9 C10 H10B 108.2 . . ?
H10A C10 H10B 107.4 . . ?
N3 C11 N4 106.5(4) . . ?
N3 C11 Pd1 129.3(3) . . ?
N4 C11 Pd1 124.1(3) . . ?
N4 C12 C13 105.6(4) . . ?
N4 C12 C17 132.9(5) . . ?
C13 C12 C17 121.5(5) . . ?
C14 C13 C12 121.6(5) . . ?
C14 C13 N3 132.3(5) . . ?
C12 C13 N3 106.1(4) . . ?
C13 C14 C15 116.5(5) . . ?
C13 C14 H14 121.8 . . ?
C15 C14 H14 121.8 . . ?
C14 C15 C16 122.9(6) . . ?
C14 C15 H15 118.6 . . ?
C16 C15 H15 118.6 . . ?
C17 C16 C15 121.0(6) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C16 C17 C12 116.5(5) . . ?
C16 C17 H17 121.7 . . ?
C12 C17 H17 121.7 . . ?
N4 C18 C19 116.2(4) . . ?
N4 C18 H18A 108.2 . . ?
C19 C18 H18A 108.2 . . ?
N4 C18 H18B 108.2 . . ?
C19 C18 H18B 108.2 . . ?
H18A C18 H18B 107.4 . . ?
C18 C19 C20 115.8(4) . . ?
C18 C19 H19A 108.3 . . ?
C20 C19 H19A 108.3 . . ?
C18 C19 H19B 108.3 . . ?
C20 C19 H19B 108.3 . . ?
H19A C19 H19B 107.4 . . ?
N5 C20 C19 116.6(4) . . ?
N5 C20 H20A 108.1 . . ?
C19 C20 H20A 108.1 . . ?
N5 C20 H20B 108.1 . . ?
C19 C20 H20B 108.1 . . ?
H20A C20 H20B 107.3 . . ?
N6 C21 N5 106.9(4) . . ?
N6 C21 Pd1 125.6(3) . . ?
N5 C21 Pd1 127.5(3) . . ?
C23 C22 C27 121.9(5) . . ?
C23 C22 N6 106.3(4) . . ?
C27 C22 N6 131.8(4) . . ?
C22 C23 C24 122.2(5) . . ?
C22 C23 N5 106.4(4) . . ?
C24 C23 N5 131.3(4) . . ?
C25 C24 C23 115.6(5) . . ?
C25 C24 H24 122.2 . . ?
C23 C24 H24 122.2 . . ?
C24 C25 C26 122.5(5) . . ?
C24 C25 H25 118.8 . . ?
C26 C25 H25 118.8 . . ?
C27 C26 C25 121.5(5) . . ?
C27 C26 H26 119.2 . . ?
C25 C26 H26 119.2 . . ?
C26 C27 C22 116.2(5) . . ?
C26 C27 H27 121.9 . . ?
C22 C27 H27 121.9 . . ?
N6 C28 C29 116.1(4) . . ?
N6 C28 H28A 108.3 . . ?
C29 C28 H28A 108.3 . . ?
N6 C28 H28B 108.3 . . ?
C29 C28 H28B 108.3 . . ?
H28A C28 H28B 107.4 . . ?
C28 C29 C30 115.5(4) . . ?
C28 C29 H29A 108.4 . . ?
C30 C29 H29A 108.4 . . ?
C28 C29 H29B 108.4 . . ?
C30 C29 H29B 108.4 . . ?
H29A C29 H29B 107.5 . . ?
N7 C30 C29 115.9(4) . . ?
N7 C30 H30A 108.3 . . ?
C29 C30 H30A 108.3 . . ?
N7 C30 H30B 108.3 . . ?
C29 C30 H30B 108.3 . . ?
H30A C30 H30B 107.4 . . ?
N8 C31 N7 107.0(4) . . ?
N8 C31 Pd1 126.0(3) . . ?
N7 C31 Pd1 126.0(3) . . ?
C33 C32 C37 122.1(5) . . ?
C33 C32 N8 105.7(4) . . ?
C37 C32 N8 132.0(5) . . ?
C32 C33 N7 107.1(4) . . ?
C32 C33 C34 121.8(5) . . ?
N7 C33 C34 130.8(5) . . ?
C33 C34 C35 115.3(6) . . ?
C33 C34 H34 122.4 . . ?
C35 C34 H34 122.4 . . ?
C36 C35 C34 121.9(6) . . ?
C36 C35 H35 119.1 . . ?
C34 C35 H35 119.1 . . ?
C35 C36 C37 123.1(6) . . ?
C35 C36 H36 118.4 . . ?
C37 C36 H36 118.4 . . ?
C36 C37 C32 115.8(6) . . ?
C36 C37 H37 122.1 . . ?
C32 C37 H37 122.1 . . ?
N8 C38 C39 114.6(4) . . ?
N8 C38 H38A 108.6 . . ?
C39 C38 H38A 108.6 . . ?
N8 C38 H38B 108.6 . . ?
C39 C38 H38B 108.6 . . ?
H38A C38 H38B 107.6 . . ?
C38 C39 C40 115.2(4) . . ?
C38 C39 H39A 108.5 . . ?
C40 C39 H39A 108.5 . . ?
C38 C39 H39B 108.5 . . ?
C40 C39 H39B 108.5 . . ?
H39A C39 H39B 107.5 . . ?
N1 C40 C39 116.9(4) . . ?
N1 C40 H40A 108.1 . . ?
C39 C40 H40A 108.1 . . ?
N1 C40 H40B 108.1 . . ?
C39 C40 H40B 108.1 . . ?
H40A C40 H40B 107.3 . . ?
C1 N1 C3 109.9(4) . . ?
C1 N1 C40 125.4(4) . . ?
C3 N1 C40 124.6(4) . . ?
C1 N2 C2 110.0(4) . . ?
C1 N2 C8 126.3(4) . . ?
C2 N2 C8 123.7(4) . . ?
C11 N3 C13 110.3(4) . . ?
C11 N3 C10 126.3(4) . . ?
C13 N3 C10 123.4(4) . . ?
C11 N4 C12 111.5(4) . . ?
C11 N4 C18 126.0(4) . . ?
C12 N4 C18 122.3(4) . . ?
C21 N5 C23 109.8(4) . . ?
C21 N5 C20 126.5(4) . . ?
C23 N5 C20 123.7(4) . . ?
C21 N6 C22 110.6(4) . . ?
C21 N6 C28 125.0(4) . . ?
C22 N6 C28 124.4(4) . . ?
C31 N7 C33 109.3(4) . . ?
C31 N7 C30 126.2(4) . . ?
C33 N7 C30 124.4(4) . . ?
C31 N8 C32 110.9(4) . . ?
C31 N8 C38 125.2(4) . . ?
C32 N8 C38 123.9(4) . . ?
C31 Pd1 C11 176.27(18) . . ?
C31 Pd1 C21 88.60(17) . . ?
C11 Pd1 C21 88.17(17) . . ?
C31 Pd1 C1 91.08(17) . . ?
C11 Pd1 C1 92.18(17) . . ?
C21 Pd1 C1 178.72(16) . . ?
F12 P2 F8 94.4(6) . . ?
F12 P2 F9 90.9(6) . . ?
F8 P2 F9 91.7(5) . . ?
F12 P2 F10 175.5(6) . . ?
F8 P2 F10 90.1(5) . . ?
F9 P2 F10 89.4(5) . . ?
F12 P2 F11 92.0(6) . . ?
F8 P2 F11 91.6(5) . . ?
F9 P2 F11 175.5(6) . . ?
F10 P2 F11 87.4(5) . . ?
F12 P2 F7 88.7(5) . . ?
F8 P2 F7 176.9(7) . . ?
F9 P2 F7 88.9(5) . . ?
F10 P2 F7 86.8(5) . . ?
F11 P2 F7 87.6(5) . . ?
F9A P2A F7A 91.7(7) . . ?
F9A P2A F12A 91.3(8) . . ?
F7A P2A F12A 90.5(8) . . ?
F9A P2A F8A 89.3(7) . . ?
F7A P2A F8A 178.6(10) . . ?
F12A P2A F8A 90.5(7) . . ?
F9A P2A F10A 90.4(7) . . ?
F7A P2A F10A 90.2(7) . . ?
F12A P2A F10A 178.2(9) . . ?
F8A P2A F10A 88.9(7) . . ?
F9A P2A F11A 177.5(9) . . ?
F7A P2A F11A 90.8(7) . . ?
F12A P2A F11A 88.7(7) . . ?
F8A P2A F11A 88.2(7) . . ?
F10A P2A F11A 89.6(7) . . ?
F8B P2B F12B 91.9(8) . . ?
F8B P2B F11B 90.3(8) . . ?
F12B P2B F11B 90.5(8) . . ?
F8B P2B F9B 90.3(8) . . ?
F12B P2B F9B 90.0(8) . . ?
F11B P2B F9B 179.2(10) . . ?
F8B P2B F10B 90.5(8) . . ?
F12B P2B F10B 177.6(10) . . ?
F11B P2B F10B 89.6(8) . . ?
F9B P2B F10B 89.8(8) . . ?
F8B P2B F7B 179.1(11) . . ?
F12B P2B F7B 89.0(8) . . ?
F11B P2B F7B 89.9(8) . . ?
F9B P2B F7B 89.5(8) . . ?
F10B P2B F7B 88.6(8) . . ?
F4 P1 F5 89.1(3) . . ?
F4 P1 F3 91.5(3) . . ?
F5 P1 F3 178.8(2) . . ?
F4 P1 F6 178.3(2) . . ?
F5 P1 F6 91.0(3) . . ?
F3 P1 F6 88.3(3) . . ?
F4 P1 F2 91.7(2) . . ?
F5 P1 F2 89.7(2) . . ?
F3 P1 F2 91.4(2) . . ?
F6 P1 F2 90.0(2) . . ?
F4 P1 F1 88.5(2) . . ?
F5 P1 F1 89.9(2) . . ?
F3 P1 F1 89.14(19) . . ?
F6 P1 F1 89.8(2) . . ?
F2 P1 F1 179.5(3) . . ?

_refine_diff_density_max         1.566
_refine_diff_density_min         -0.880
_refine_diff_density_rms         0.115



####################################################################### 
# 
# 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_14
_database_code_depnum_ccdc_archive 'CCDC 1543863'
_audit_update_record             
;
2017-09-05 deposited with the CCDC.
2017-09-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C2.75 H3 F0.75 N0.50 P0.12 Pt0.06'
_chemical_formula_weight         73.37

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 '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                   12.740(2)
_cell_length_b                   14.279(3)
_cell_length_c                   16.577(3)
_cell_angle_alpha                78.433(4)
_cell_angle_beta                 71.473(4)
_cell_angle_gamma                64.699(4)
_cell_volume                     2577.7(8)
_cell_formula_units_Z            32
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4607
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      27.02

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_F_000             1168
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    2.865
_shelx_estimated_absorpt_T_min   0.642
_shelx_estimated_absorpt_T_max   0.725
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6415
_exptl_absorpt_correction_T_max  0.7249
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14523
_diffrn_reflns_av_unetI/netI     0.1352
_diffrn_reflns_av_R_equivalents  0.0595
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.509
_diffrn_reflns_theta_max         25.020
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.967
_reflns_number_total             9019
_reflns_number_gt                6359
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0686P)²+16.7188P] 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         9019
_refine_ls_number_parameters     623
_refine_ls_number_restraints     224
_refine_ls_R_factor_all          0.1010
_refine_ls_R_factor_gt           0.0617
_refine_ls_wR_factor_ref         0.1718
_refine_ls_wR_factor_gt          0.1610
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.68485(4) 0.21781(3) 0.27099(2) 0.02087(15) Uani 1 1 d . . . . .
F1 F 0.1986(7) 0.1210(7) 0.4229(6) 0.081(3) Uani 1 1 d . . . . .
F2 F 0.4412(8) -0.0767(5) 0.3667(5) 0.058(2) Uani 1 1 d . . . . .
F3 F 0.2756(8) 0.0130(7) 0.3177(6) 0.074(3) Uani 1 1 d . . . . .
F4 F 0.3820(6) 0.0956(5) 0.3341(4) 0.0441(18) Uani 1 1 d . . . . .
F5 F 0.3640(7) 0.0323(5) 0.4723(4) 0.056(2) Uani 1 1 d . . . . .
F6 F 0.2593(10) -0.0528(7) 0.4557(5) 0.084(3) Uani 1 1 d . . . . .
F7 F -0.0419(14) 0.5271(13) 0.7499(11) 0.108(4) Uani 0.599(10) 1 d D U P A 1
F8 F 0.1785(14) 0.3648(14) 0.8205(11) 0.122(5) Uani 0.599(10) 1 d D U P A 1
F9 F 0.1164(16) 0.5307(12) 0.7777(11) 0.099(4) Uani 0.599(10) 1 d D U P A 1
F10 F 0.1405(16) 0.4171(14) 0.6930(9) 0.118(4) Uani 0.599(10) 1 d D U P A 1
F11 F 0.0197(16) 0.3577(13) 0.7941(12) 0.120(5) Uani 0.599(10) 1 d D U P A 1
F12 F -0.0140(18) 0.4713(16) 0.8805(9) 0.131(5) Uani 0.599(10) 1 d D U P A 1
F7' F 0.053(2) 0.3401(15) 0.8151(15) 0.108(4) Uani 0.401(10) 1 d D . P A 2
F8' F 0.060(2) 0.5618(14) 0.7860(16) 0.122(5) Uani 0.401(10) 1 d D . P A 2
F9' F 0.098(2) 0.430(2) 0.8819(12) 0.099(4) Uani 0.401(10) 1 d D . P A 2
F10' F -0.0752(16) 0.4975(19) 0.8529(14) 0.118(4) Uani 0.401(10) 1 d D . P A 2
F11' F 0.009(2) 0.476(2) 0.7161(12) 0.120(5) Uani 0.401(10) 1 d D . P A 2
F12' F 0.1907(16) 0.4063(19) 0.7370(17) 0.131(5) Uani 0.401(10) 1 d D . P A 2
N1 N 0.9090(8) 0.0589(6) 0.3261(5) 0.027(2) Uani 1 1 d . . . . .
N2 N 0.7891(8) -0.0138(6) 0.3261(5) 0.025(2) Uani 1 1 d . . . . .
N3 N 0.7045(8) 0.1170(6) 0.1155(5) 0.023(2) Uani 1 1 d . . . . .
N4 N 0.8486(8) 0.1734(6) 0.0890(5) 0.026(2) Uani 1 1 d . . . . .
N5 N 0.5921(8) 0.4330(6) 0.1760(5) 0.026(2) Uani 1 1 d . . . . .
N6 N 0.4456(8) 0.3811(6) 0.2402(6) 0.029(2) Uani 1 1 d . . . . .
N7 N 0.5369(8) 0.2608(6) 0.4579(5) 0.023(2) Uani 1 1 d . . . . .
N8 N 0.6680(8) 0.3304(6) 0.4162(5) 0.023(2) Uani 1 1 d . . . . .
P1 P 0.3186(3) 0.0217(3) 0.3957(2) 0.0418(9) Uani 1 1 d . . . . .
P2 P 0.0648(5) 0.4461(5) 0.7918(3) 0.0971(18) Uani 1 1 d D U . . .
C1 C 0.8022(9) 0.0780(8) 0.3124(6) 0.022(2) Uani 1 1 d . . . . .
C2 C 0.8912(10) -0.0945(8) 0.3465(6) 0.026(3) Uani 1 1 d . . . . .
C3 C 0.9665(10) -0.0483(7) 0.3466(6) 0.025(3) Uani 1 1 d . . . . .
C4 C 1.0813(10) -0.1075(8) 0.3589(6) 0.030(3) Uani 1 1 d . . . . .
H4 H 1.1334 -0.0774 0.3585 0.037 Uiso 1 1 calc R U . . .
C5 C 1.1128(13) -0.2149(9) 0.3717(8) 0.046(4) Uani 1 1 d . . . . .
H5 H 1.1876 -0.2572 0.3813 0.055 Uiso 1 1 calc R U . . .
C6 C 1.0370(12) -0.2603(9) 0.3707(8) 0.044(4) Uani 1 1 d . . . . .
H6 H 1.0637 -0.3323 0.3779 0.052 Uiso 1 1 calc R U . . .
C7 C 0.9226(12) -0.2027(8) 0.3593(7) 0.037(3) Uani 1 1 d . . . . .
H7 H 0.8707 -0.2332 0.3600 0.045 Uiso 1 1 calc R U . . .
C8 C 0.6896(9) -0.0315(8) 0.3140(6) 0.026(3) Uani 1 1 d . . . . .
H8A H 0.6201 0.0338 0.3162 0.032 Uiso 1 1 calc R U . . .
H8B H 0.6674 -0.0789 0.3600 0.032 Uiso 1 1 calc R U . . .
C9 C 0.7238(11) -0.0762(8) 0.2293(7) 0.037(3) Uani 1 1 d . . . . .
H9A H 0.7394 -0.1497 0.2399 0.044 Uiso 1 1 calc R U . . .
H9B H 0.7981 -0.0699 0.1946 0.044 Uiso 1 1 calc R U . . .
C10 C 0.6299(10) -0.0252(8) 0.1791(7) 0.031(3) Uani 1 1 d . . . . .
H10A H 0.5573 -0.0357 0.2120 0.037 Uiso 1 1 calc R U . . .
H10B H 0.6592 -0.0590 0.1265 0.037 Uiso 1 1 calc R U . . .
C11 C 0.5984(10) 0.0926(9) 0.1572(7) 0.035(3) Uani 1 1 d . . . . .
H11A H 0.5450 0.1184 0.1200 0.043 Uiso 1 1 calc R U . . .
H11B H 0.5556 0.1282 0.2093 0.043 Uiso 1 1 calc R U . . .
C12 C 0.7512(10) 0.1647(7) 0.1494(6) 0.026(3) Uani 1 1 d . . . . .
C13 C 0.8631(10) 0.1294(7) 0.0149(6) 0.027(3) Uani 1 1 d . . . . .
C14 C 0.7718(11) 0.0944(8) 0.0309(7) 0.031(3) Uani 1 1 d . . . . .
C15 C 0.7594(11) 0.0472(8) -0.0294(7) 0.037(3) Uani 1 1 d . . . . .
H15 H 0.6986 0.0230 -0.0183 0.044 Uiso 1 1 calc R U . . .
C16 C 0.8464(12) 0.0388(9) -0.1090(7) 0.042(4) Uani 1 1 d . . . . .
H16 H 0.8421 0.0086 -0.1520 0.051 Uiso 1 1 calc R U . . .
C17 C 0.9377(12) 0.0737(9) -0.1252(7) 0.038(3) Uani 1 1 d . . . . .
H17 H 0.9930 0.0654 -0.1784 0.045 Uiso 1 1 calc R U . . .
C18 C 0.9494(11) 0.1210(8) -0.0644(6) 0.032(3) Uani 1 1 d . . . . .
H18 H 1.0100 0.1453 -0.0755 0.039 Uiso 1 1 calc R U . . .
C19 C 0.9218(10) 0.2255(8) 0.0935(7) 0.030(3) Uani 1 1 d . . . . .
H19A H 1.0059 0.1795 0.0764 0.036 Uiso 1 1 calc R U . . .
H19B H 0.9037 0.2405 0.1521 0.036 Uiso 1 1 calc R U . . .
C20 C 0.9009(10) 0.3271(8) 0.0362(7) 0.034(3) Uani 1 1 d . . . . .
H20A H 0.9446 0.3628 0.0469 0.041 Uiso 1 1 calc R U . . .
H20B H 0.9333 0.3108 -0.0230 0.041 Uiso 1 1 calc R U . . .
C21 C 0.7700(10) 0.3991(8) 0.0504(6) 0.035(3) Uani 1 1 d . . . . .
H21A H 0.7267 0.3636 0.0389 0.042 Uiso 1 1 calc R U . . .
H21B H 0.7633 0.4592 0.0097 0.042 Uiso 1 1 calc R U . . .
C22 C 0.7096(11) 0.4364(8) 0.1401(6) 0.035(3) Uani 1 1 d . . . . .
H22A H 0.7608 0.3937 0.1772 0.043 Uiso 1 1 calc R U . . .
H22B H 0.7021 0.5073 0.1385 0.043 Uiso 1 1 calc R U . . .
C23 C 0.5662(10) 0.3545(7) 0.2266(6) 0.024(3) Uani 1 1 d . . . . .
C24 C 0.3920(10) 0.4798(7) 0.2019(7) 0.026(3) Uani 1 1 d . . . . .
C25 C 0.4851(12) 0.5121(8) 0.1590(7) 0.037(3) Uani 1 1 d . . . . .
C26 C 0.4665(13) 0.6089(9) 0.1115(8) 0.050(4) Uani 1 1 d . . . . .
H26 H 0.5291 0.6300 0.0818 0.060 Uiso 1 1 calc R U . . .
C27 C 0.3483(13) 0.6697(9) 0.1125(9) 0.052(4) Uani 1 1 d . . . . .
H27 H 0.3307 0.7343 0.0819 0.062 Uiso 1 1 calc R U . . .
C28 C 0.2521(13) 0.6388(10) 0.1577(9) 0.051(4) Uani 1 1 d . . . . .
H28 H 0.1736 0.6840 0.1578 0.061 Uiso 1 1 calc R U . . .
C29 C 0.2736(11) 0.5416(8) 0.2019(8) 0.038(3) Uani 1 1 d . . . . .
H29 H 0.2116 0.5193 0.2301 0.046 Uiso 1 1 calc R U . . .
C30 C 0.3758(10) 0.3253(8) 0.3009(7) 0.031(3) Uani 1 1 d . . . . .
H30A H 0.4276 0.2524 0.3060 0.037 Uiso 1 1 calc R U . . .
H30B H 0.3114 0.3308 0.2787 0.037 Uiso 1 1 calc R U . . .
C31 C 0.3215(11) 0.3672(8) 0.3898(6) 0.032(3) Uani 1 1 d . . . . .
H31A H 0.3635 0.4076 0.3951 0.038 Uiso 1 1 calc R U . . .
H31B H 0.2379 0.4133 0.3953 0.038 Uiso 1 1 calc R U . . .
C32 C 0.3289(10) 0.2814(8) 0.4627(7) 0.033(3) Uani 1 1 d . . . . .
H32A H 0.2844 0.2424 0.4589 0.039 Uiso 1 1 calc R U . . .
H32B H 0.2914 0.3129 0.5168 0.039 Uiso 1 1 calc R U . . .
C33 C 0.4597(9) 0.2066(8) 0.4601(7) 0.026(3) Uani 1 1 d . . . . .
H33A H 0.4601 0.1575 0.5099 0.032 Uiso 1 1 calc R U . . .
H33B H 0.4931 0.1675 0.4100 0.032 Uiso 1 1 calc R U . . .
C34 C 0.6243(9) 0.2717(7) 0.3915(6) 0.020(2) Uani 1 1 d . . . . .
C35 C 0.6068(10) 0.3555(7) 0.4995(6) 0.023(3) Uani 1 1 d . . . . .
C36 C 0.5241(10) 0.3104(8) 0.5268(7) 0.029(3) Uani 1 1 d . . . . .
C37 C 0.4471(11) 0.3191(8) 0.6096(7) 0.034(3) Uani 1 1 d . . . . .
H37 H 0.3903 0.2895 0.6283 0.040 Uiso 1 1 calc R U . . .
C38 C 0.4622(11) 0.3757(9) 0.6619(7) 0.036(3) Uani 1 1 d . . . . .
H38 H 0.4147 0.3824 0.7178 0.043 Uiso 1 1 calc R U . . .
C39 C 0.5433(11) 0.4213(8) 0.6347(7) 0.033(3) Uani 1 1 d . . . . .
H39 H 0.5485 0.4588 0.6721 0.040 Uiso 1 1 calc R U . . .
C40 C 0.6179(11) 0.4131(8) 0.5528(7) 0.032(3) Uani 1 1 d . . . . .
H40 H 0.6730 0.4445 0.5341 0.038 Uiso 1 1 calc R U . . .
C41 C 0.7697(10) 0.3588(8) 0.3681(7) 0.028(3) Uani 1 1 d . . . . .
H41A H 0.7461 0.4325 0.3710 0.034 Uiso 1 1 calc R U . . .
H41B H 0.7893 0.3462 0.3087 0.034 Uiso 1 1 calc R U . . .
C42 C 0.8823(10) 0.2980(8) 0.4013(6) 0.029(3) Uani 1 1 d . . . . .
H42A H 0.8677 0.3212 0.4565 0.034 Uiso 1 1 calc R U . . .
H42B H 0.9489 0.3137 0.3625 0.034 Uiso 1 1 calc R U . . .
C43 C 0.9185(10) 0.1788(8) 0.4104(7) 0.031(3) Uani 1 1 d . . . . .
H43A H 0.9846 0.1458 0.4372 0.037 Uiso 1 1 calc R U . . .
H43B H 0.8511 0.1630 0.4473 0.037 Uiso 1 1 calc R U . . .
C44 C 0.9568(10) 0.1340(8) 0.3236(6) 0.029(3) Uani 1 1 d . . . . .
H44A H 0.9299 0.1904 0.2816 0.035 Uiso 1 1 calc R U . . .
H44B H 1.0439 0.1019 0.3053 0.035 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 C1 2.060(9) . ?
Pt1 C23 2.061(9) . ?
Pt1 C34 2.075(10) . ?
Pt1 C12 2.081(10) . ?
F1 P1 1.586(8) . ?
F2 P1 1.600(8) . ?
F3 P1 1.600(9) . ?
F4 P1 1.605(8) . ?
F5 P1 1.609(8) . ?
F6 P1 1.574(9) . ?
F7 P2 1.613(14) . ?
F8 P2 1.566(14) . ?
F9 P2 1.554(13) . ?
F10 P2 1.646(13) . ?
F11 P2 1.585(14) . ?
F12 P2 1.506(13) . ?
F7' P2 1.544(16) . ?
F8' P2 1.609(16) . ?
F9' P2 1.624(14) . ?
F10' P2 1.666(15) . ?
F11' P2 1.538(15) . ?
F12' P2 1.491(15) . ?
N1 C1 1.354(13) . ?
N1 C3 1.409(12) . ?
N1 C44 1.430(14) . ?
N2 C1 1.357(14) . ?
N2 C2 1.406(12) . ?
N2 C8 1.472(14) . ?
N3 C12 1.358(14) . ?
N3 C14 1.409(13) . ?
N3 C11 1.463(15) . ?
N4 C12 1.361(14) . ?
N4 C13 1.416(13) . ?
N4 C19 1.444(15) . ?
N5 C23 1.353(13) . ?
N5 C25 1.418(13) . ?
N5 C22 1.444(15) . ?
N6 C23 1.368(14) . ?
N6 C24 1.395(12) . ?
N6 C30 1.467(14) . ?
N7 C34 1.333(13) . ?
N7 C36 1.392(13) . ?
N7 C33 1.479(14) . ?
N8 C34 1.365(13) . ?
N8 C35 1.384(12) . ?
N8 C41 1.463(14) . ?
C2 C3 1.379(16) . ?
C2 C7 1.409(14) . ?
C3 C4 1.400(15) . ?
C4 C5 1.397(16) . ?
C4 H4 0.9300 . ?
C5 C6 1.380(19) . ?
C5 H5 0.9300 . ?
C6 C7 1.387(16) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.517(14) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.516(15) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.546(15) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C13 C14 1.385(16) . ?
C13 C18 1.408(14) . ?
C14 C15 1.394(16) . ?
C15 C16 1.415(16) . ?
C15 H15 0.9300 . ?
C16 C17 1.384(18) . ?
C16 H16 0.9300 . ?
C17 C18 1.396(16) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.535(14) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.509(15) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.525(15) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C24 C29 1.384(15) . ?
C24 C25 1.389(17) . ?
C25 C26 1.410(15) . ?
C26 C27 1.377(18) . ?
C26 H26 0.9300 . ?
C27 C28 1.42(2) . ?
C27 H27 0.9300 . ?
C28 C29 1.391(17) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 C31 1.536(14) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.532(14) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.541(14) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C35 C36 1.374(16) . ?
C35 C40 1.397(15) . ?
C36 C37 1.403(15) . ?
C37 C38 1.401(16) . ?
C37 H37 0.9300 . ?
C38 C39 1.362(17) . ?
C38 H38 0.9300 . ?
C39 C40 1.381(16) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
C41 C42 1.537(14) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 C43 1.550(14) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 C44 1.543(14) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?

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 C23 177.7(4) . . ?
C1 Pt1 C34 91.1(3) . . ?
C23 Pt1 C34 90.7(4) . . ?
C1 Pt1 C12 88.4(4) . . ?
C23 Pt1 C12 89.8(4) . . ?
C34 Pt1 C12 178.0(5) . . ?
C1 N1 C3 109.2(10) . . ?
C1 N1 C44 126.6(8) . . ?
C3 N1 C44 124.1(9) . . ?
C1 N2 C2 110.2(9) . . ?
C1 N2 C8 126.4(8) . . ?
C2 N2 C8 123.2(9) . . ?
C12 N3 C14 110.5(10) . . ?
C12 N3 C11 126.8(9) . . ?
C14 N3 C11 122.7(10) . . ?
C12 N4 C13 108.4(10) . . ?
C12 N4 C19 127.9(9) . . ?
C13 N4 C19 123.5(9) . . ?
C23 N5 C25 109.5(10) . . ?
C23 N5 C22 126.7(9) . . ?
C25 N5 C22 123.7(9) . . ?
C23 N6 C24 110.9(9) . . ?
C23 N6 C30 125.1(8) . . ?
C24 N6 C30 122.8(9) . . ?
C34 N7 C36 111.0(10) . . ?
C34 N7 C33 126.0(9) . . ?
C36 N7 C33 123.0(9) . . ?
C34 N8 C35 109.9(9) . . ?
C34 N8 C41 127.7(9) . . ?
C35 N8 C41 122.3(9) . . ?
F6 P1 F1 91.6(6) . . ?
F6 P1 F3 91.4(5) . . ?
F1 P1 F3 90.1(5) . . ?
F6 P1 F2 89.7(5) . . ?
F1 P1 F2 178.6(6) . . ?
F3 P1 F2 89.8(5) . . ?
F6 P1 F4 178.7(6) . . ?
F1 P1 F4 89.6(5) . . ?
F3 P1 F4 88.8(4) . . ?
F2 P1 F4 89.0(4) . . ?
F6 P1 F5 90.2(5) . . ?
F1 P1 F5 90.1(5) . . ?
F3 P1 F5 178.4(5) . . ?
F2 P1 F5 90.0(4) . . ?
F4 P1 F5 89.6(4) . . ?
F12' P2 F11' 93.9(11) . . ?
F12' P2 F7' 96.4(10) . . ?
F11' P2 F7' 94.8(10) . . ?
F12 P2 F9 96.5(12) . . ?
F12 P2 F8 95.7(8) . . ?
F9 P2 F8 89.5(8) . . ?
F12 P2 F11 90.4(9) . . ?
F9 P2 F11 173.0(10) . . ?
F8 P2 F11 91.0(8) . . ?
F12' P2 F8' 93.1(10) . . ?
F11' P2 F8' 90.6(10) . . ?
F7' P2 F8' 168.7(11) . . ?
F12 P2 F7 91.6(8) . . ?
F9 P2 F7 89.5(8) . . ?
F8 P2 F7 172.7(9) . . ?
F11 P2 F7 89.1(8) . . ?
F12' P2 F9' 97.1(15) . . ?
F11' P2 F9' 168.5(13) . . ?
F7' P2 F9' 87.3(9) . . ?
F8' P2 F9' 85.5(9) . . ?
F12 P2 F10 174.6(11) . . ?
F9 P2 F10 87.7(8) . . ?
F8 P2 F10 87.8(8) . . ?
F11 P2 F10 85.4(8) . . ?
F7 P2 F10 84.9(7) . . ?
F12' P2 F10' 176.5(12) . . ?
F11' P2 F10' 86.6(9) . . ?
F7' P2 F10' 87.0(9) . . ?
F8' P2 F10' 83.5(9) . . ?
F9' P2 F10' 82.2(9) . . ?
N1 C1 N2 107.3(8) . . ?
N1 C1 Pt1 127.0(8) . . ?
N2 C1 Pt1 125.6(8) . . ?
C3 C2 N2 105.9(9) . . ?
C3 C2 C7 123.2(10) . . ?
N2 C2 C7 130.7(11) . . ?
C2 C3 C4 121.2(9) . . ?
C2 C3 N1 107.4(9) . . ?
C4 C3 N1 131.2(11) . . ?
C5 C4 C3 115.7(12) . . ?
C5 C4 H4 122.1 . . ?
C3 C4 H4 122.1 . . ?
C6 C5 C4 122.5(11) . . ?
C6 C5 H5 118.8 . . ?
C4 C5 H5 118.8 . . ?
C5 C6 C7 122.5(11) . . ?
C5 C6 H6 118.7 . . ?
C7 C6 H6 118.7 . . ?
C6 C7 C2 114.8(12) . . ?
C6 C7 H7 122.6 . . ?
C2 C7 H7 122.6 . . ?
N2 C8 C9 111.7(9) . . ?
N2 C8 H8A 109.3 . . ?
C9 C8 H8A 109.3 . . ?
N2 C8 H8B 109.3 . . ?
C9 C8 H8B 109.3 . . ?
H8A C8 H8B 107.9 . . ?
C8 C9 C10 114.7(9) . . ?
C8 C9 H9A 108.6 . . ?
C10 C9 H9A 108.6 . . ?
C8 C9 H9B 108.6 . . ?
C10 C9 H9B 108.6 . . ?
H9A C9 H9B 107.6 . . ?
C9 C10 C11 113.5(10) . . ?
C9 C10 H10A 108.9 . . ?
C11 C10 H10A 108.9 . . ?
C9 C10 H10B 108.9 . . ?
C11 C10 H10B 108.9 . . ?
H10A C10 H10B 107.7 . . ?
N3 C11 C10 112.9(9) . . ?
N3 C11 H11A 109.0 . . ?
C10 C11 H11A 109.0 . . ?
N3 C11 H11B 109.0 . . ?
C10 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
N3 C12 N4 107.7(9) . . ?
N3 C12 Pt1 126.6(9) . . ?
N4 C12 Pt1 125.7(9) . . ?
C14 C13 C18 122.2(11) . . ?
C14 C13 N4 108.0(9) . . ?
C18 C13 N4 129.8(12) . . ?
C13 C14 C15 122.7(11) . . ?
C13 C14 N3 105.4(10) . . ?
C15 C14 N3 131.9(12) . . ?
C14 C15 C16 114.9(13) . . ?
C14 C15 H15 122.5 . . ?
C16 C15 H15 122.5 . . ?
C17 C16 C15 122.5(12) . . ?
C17 C16 H16 118.8 . . ?
C15 C16 H16 118.8 . . ?
C16 C17 C18 122.2(11) . . ?
C16 C17 H17 118.9 . . ?
C18 C17 H17 118.9 . . ?
C17 C18 C13 115.5(12) . . ?
C17 C18 H18 122.3 . . ?
C13 C18 H18 122.3 . . ?
N4 C19 C20 112.5(9) . . ?
N4 C19 H19A 109.1 . . ?
C20 C19 H19A 109.1 . . ?
N4 C19 H19B 109.1 . . ?
C20 C19 H19B 109.1 . . ?
H19A C19 H19B 107.8 . . ?
C21 C20 C19 113.3(9) . . ?
C21 C20 H20A 108.9 . . ?
C19 C20 H20A 108.9 . . ?
C21 C20 H20B 108.9 . . ?
C19 C20 H20B 108.9 . . ?
H20A C20 H20B 107.7 . . ?
C20 C21 C22 114.3(10) . . ?
C20 C21 H21A 108.7 . . ?
C22 C21 H21A 108.7 . . ?
C20 C21 H21B 108.7 . . ?
C22 C21 H21B 108.7 . . ?
H21A C21 H21B 107.6 . . ?
N5 C22 C21 113.6(10) . . ?
N5 C22 H22A 108.9 . . ?
C21 C22 H22A 108.9 . . ?
N5 C22 H22B 108.9 . . ?
C21 C22 H22B 108.9 . . ?
H22A C22 H22B 107.7 . . ?
N5 C23 N6 106.7(8) . . ?
N5 C23 Pt1 127.3(9) . . ?
N6 C23 Pt1 125.9(7) . . ?
C29 C24 C25 122.0(10) . . ?
C29 C24 N6 132.3(12) . . ?
C25 C24 N6 105.7(9) . . ?
C24 C25 C26 122.7(11) . . ?
C24 C25 N5 107.0(9) . . ?
C26 C25 N5 130.3(13) . . ?
C27 C26 C25 114.6(14) . . ?
C27 C26 H26 122.7 . . ?
C25 C26 H26 122.7 . . ?
C26 C27 C28 123.2(12) . . ?
C26 C27 H27 118.4 . . ?
C28 C27 H27 118.4 . . ?
C29 C28 C27 120.8(11) . . ?
C29 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
C24 C29 C28 116.6(13) . . ?
C24 C29 H29 121.7 . . ?
C28 C29 H29 121.7 . . ?
N6 C30 C31 113.0(9) . . ?
N6 C30 H30A 109.0 . . ?
C31 C30 H30A 109.0 . . ?
N6 C30 H30B 109.0 . . ?
C31 C30 H30B 109.0 . . ?
H30A C30 H30B 107.8 . . ?
C32 C31 C30 113.3(9) . . ?
C32 C31 H31A 108.9 . . ?
C30 C31 H31A 108.9 . . ?
C32 C31 H31B 108.9 . . ?
C30 C31 H31B 108.9 . . ?
H31A C31 H31B 107.7 . . ?
C31 C32 C33 112.1(9) . . ?
C31 C32 H32A 109.2 . . ?
C33 C32 H32A 109.2 . . ?
C31 C32 H32B 109.2 . . ?
C33 C32 H32B 109.2 . . ?
H32A C32 H32B 107.9 . . ?
N7 C33 C32 112.8(8) . . ?
N7 C33 H33A 109.0 . . ?
C32 C33 H33A 109.0 . . ?
N7 C33 H33B 109.0 . . ?
C32 C33 H33B 109.0 . . ?
H33A C33 H33B 107.8 . . ?
N7 C34 N8 106.3(9) . . ?
N7 C34 Pt1 129.4(8) . . ?
N8 C34 Pt1 124.2(8) . . ?
C36 C35 N8 106.8(9) . . ?
C36 C35 C40 121.5(10) . . ?
N8 C35 C40 131.7(11) . . ?
C35 C36 N7 106.0(9) . . ?
C35 C36 C37 122.1(11) . . ?
N7 C36 C37 131.9(12) . . ?
C38 C37 C36 114.9(12) . . ?
C38 C37 H37 122.5 . . ?
C36 C37 H37 122.5 . . ?
C39 C38 C37 123.1(11) . . ?
C39 C38 H38 118.5 . . ?
C37 C38 H38 118.5 . . ?
C38 C39 C40 121.5(11) . . ?
C38 C39 H39 119.2 . . ?
C40 C39 H39 119.2 . . ?
C39 C40 C35 116.8(12) . . ?
C39 C40 H40 121.6 . . ?
C35 C40 H40 121.6 . . ?
N8 C41 C42 113.1(8) . . ?
N8 C41 H41A 109.0 . . ?
C42 C41 H41A 109.0 . . ?
N8 C41 H41B 109.0 . . ?
C42 C41 H41B 109.0 . . ?
H41A C41 H41B 107.8 . . ?
C41 C42 C43 113.3(9) . . ?
C41 C42 H42A 108.9 . . ?
C43 C42 H42A 108.9 . . ?
C41 C42 H42B 108.9 . . ?
C43 C42 H42B 108.9 . . ?
H42A C42 H42B 107.7 . . ?
C44 C43 C42 112.1(8) . . ?
C44 C43 H43A 109.2 . . ?
C42 C43 H43A 109.2 . . ?
C44 C43 H43B 109.2 . . ?
C42 C43 H43B 109.2 . . ?
H43A C43 H43B 107.9 . . ?
N1 C44 C43 113.0(9) . . ?
N1 C44 H44A 109.0 . . ?
C43 C44 H44A 109.0 . . ?
N1 C44 H44B 109.0 . . ?
C43 C44 H44B 109.0 . . ?
H44A C44 H44B 107.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 N1 C1 N2 1.9(11) . . . . ?
C44 N1 C1 N2 -176.3(9) . . . . ?
C3 N1 C1 Pt1 -174.7(7) . . . . ?
C44 N1 C1 Pt1 7.1(14) . . . . ?
C2 N2 C1 N1 -2.0(11) . . . . ?
C8 N2 C1 N1 -176.3(8) . . . . ?
C2 N2 C1 Pt1 174.7(7) . . . . ?
C8 N2 C1 Pt1 0.3(14) . . . . ?
C1 N2 C2 C3 1.3(11) . . . . ?
C8 N2 C2 C3 175.9(8) . . . . ?
C1 N2 C2 C7 -174.4(10) . . . . ?
C8 N2 C2 C7 0.2(16) . . . . ?
N2 C2 C3 C4 -175.6(9) . . . . ?
C7 C2 C3 C4 0.5(16) . . . . ?
N2 C2 C3 N1 -0.1(10) . . . . ?
C7 C2 C3 N1 176.0(9) . . . . ?
C1 N1 C3 C2 -1.1(11) . . . . ?
C44 N1 C3 C2 177.2(9) . . . . ?
C1 N1 C3 C4 173.8(10) . . . . ?
C44 N1 C3 C4 -8.0(17) . . . . ?
C2 C3 C4 C5 -0.6(15) . . . . ?
N1 C3 C4 C5 -174.9(10) . . . . ?
C3 C4 C5 C6 1.3(17) . . . . ?
C4 C5 C6 C7 -2(2) . . . . ?
C5 C6 C7 C2 1.7(17) . . . . ?
C3 C2 C7 C6 -1.0(15) . . . . ?
N2 C2 C7 C6 174.1(10) . . . . ?
C1 N2 C8 C9 99.0(11) . . . . ?
C2 N2 C8 C9 -74.7(11) . . . . ?
N2 C8 C9 C10 -134.2(10) . . . . ?
C8 C9 C10 C11 59.0(14) . . . . ?
C12 N3 C11 C10 -109.7(11) . . . . ?
C14 N3 C11 C10 71.6(12) . . . . ?
C9 C10 C11 N3 52.4(13) . . . . ?
C14 N3 C12 N4 -0.4(10) . . . . ?
C11 N3 C12 N4 -179.2(8) . . . . ?
C14 N3 C12 Pt1 178.6(6) . . . . ?
C11 N3 C12 Pt1 -0.3(13) . . . . ?
C13 N4 C12 N3 -0.1(10) . . . . ?
C19 N4 C12 N3 175.0(8) . . . . ?
C13 N4 C12 Pt1 -179.0(6) . . . . ?
C19 N4 C12 Pt1 -4.0(13) . . . . ?
C12 N4 C13 C14 0.5(10) . . . . ?
C19 N4 C13 C14 -174.8(8) . . . . ?
C12 N4 C13 C18 179.2(9) . . . . ?
C19 N4 C13 C18 3.8(14) . . . . ?
C18 C13 C14 C15 0.9(14) . . . . ?
N4 C13 C14 C15 179.6(8) . . . . ?
C18 C13 C14 N3 -179.5(8) . . . . ?
N4 C13 C14 N3 -0.7(9) . . . . ?
C12 N3 C14 C13 0.7(10) . . . . ?
C11 N3 C14 C13 179.6(8) . . . . ?
C12 N3 C14 C15 -179.7(10) . . . . ?
C11 N3 C14 C15 -0.8(15) . . . . ?
C13 C14 C15 C16 -0.7(14) . . . . ?
N3 C14 C15 C16 179.7(9) . . . . ?
C14 C15 C16 C17 0.7(15) . . . . ?
C15 C16 C17 C18 -0.8(16) . . . . ?
C16 C17 C18 C13 0.8(15) . . . . ?
C14 C13 C18 C17 -0.8(13) . . . . ?
N4 C13 C18 C17 -179.3(9) . . . . ?
C12 N4 C19 C20 -107.6(11) . . . . ?
C13 N4 C19 C20 66.8(11) . . . . ?
N4 C19 C20 C21 51.8(13) . . . . ?
C19 C20 C21 C22 62.2(14) . . . . ?
C23 N5 C22 C21 93.7(12) . . . . ?
C25 N5 C22 C21 -83.1(12) . . . . ?
C20 C21 C22 N5 -135.6(10) . . . . ?
C25 N5 C23 N6 1.5(11) . . . . ?
C22 N5 C23 N6 -175.6(9) . . . . ?
C25 N5 C23 Pt1 179.1(7) . . . . ?
C22 N5 C23 Pt1 1.9(16) . . . . ?
C24 N6 C23 N5 -3.1(12) . . . . ?
C30 N6 C23 N5 -171.1(9) . . . . ?
C24 N6 C23 Pt1 179.3(7) . . . . ?
C30 N6 C23 Pt1 11.3(15) . . . . ?
C23 N6 C24 C29 -175.8(12) . . . . ?
C30 N6 C24 C29 -7.5(18) . . . . ?
C23 N6 C24 C25 3.5(12) . . . . ?
C30 N6 C24 C25 171.8(10) . . . . ?
C29 C24 C25 C26 -1.1(18) . . . . ?
N6 C24 C25 C26 179.5(10) . . . . ?
C29 C24 C25 N5 177.0(10) . . . . ?
N6 C24 C25 N5 -2.4(12) . . . . ?
C23 N5 C25 C24 0.6(12) . . . . ?
C22 N5 C25 C24 177.8(10) . . . . ?
C23 N5 C25 C26 178.5(12) . . . . ?
C22 N5 C25 C26 -4.3(18) . . . . ?
C24 C25 C26 C27 1.3(18) . . . . ?
N5 C25 C26 C27 -176.3(11) . . . . ?
C25 C26 C27 C28 0.3(19) . . . . ?
C26 C27 C28 C29 -2(2) . . . . ?
C25 C24 C29 C28 -0.9(17) . . . . ?
N6 C24 C29 C28 178.4(11) . . . . ?
C27 C28 C29 C24 2.5(18) . . . . ?
C23 N6 C30 C31 90.6(12) . . . . ?
C24 N6 C30 C31 -76.0(12) . . . . ?
N6 C30 C31 C32 -139.4(10) . . . . ?
C30 C31 C32 C33 60.3(14) . . . . ?
C34 N7 C33 C32 -109.4(10) . . . . ?
C36 N7 C33 C32 68.9(11) . . . . ?
C31 C32 C33 N7 53.8(12) . . . . ?
C36 N7 C34 N8 -1.1(10) . . . . ?
C33 N7 C34 N8 177.4(8) . . . . ?
C36 N7 C34 Pt1 -179.2(6) . . . . ?
C33 N7 C34 Pt1 -0.7(13) . . . . ?
C35 N8 C34 N7 0.4(9) . . . . ?
C41 N8 C34 N7 175.9(8) . . . . ?
C35 N8 C34 Pt1 178.6(6) . . . . ?
C41 N8 C34 Pt1 -5.8(12) . . . . ?
C34 N8 C35 C36 0.5(10) . . . . ?
C41 N8 C35 C36 -175.4(8) . . . . ?
C34 N8 C35 C40 179.9(9) . . . . ?
C41 N8 C35 C40 4.1(14) . . . . ?
N8 C35 C36 N7 -1.1(10) . . . . ?
C40 C35 C36 N7 179.4(8) . . . . ?
N8 C35 C36 C37 179.1(9) . . . . ?
C40 C35 C36 C37 -0.4(14) . . . . ?
C34 N7 C36 C35 1.4(10) . . . . ?
C33 N7 C36 C35 -177.1(8) . . . . ?
C34 N7 C36 C37 -178.9(10) . . . . ?
C33 N7 C36 C37 2.6(16) . . . . ?
C35 C36 C37 C38 -0.8(14) . . . . ?
N7 C36 C37 C38 179.5(10) . . . . ?
C36 C37 C38 C39 1.5(15) . . . . ?
C37 C38 C39 C40 -0.9(17) . . . . ?
C38 C39 C40 C35 -0.3(15) . . . . ?
C36 C35 C40 C39 0.9(14) . . . . ?
N8 C35 C40 C39 -178.4(9) . . . . ?
C34 N8 C41 C42 -105.5(11) . . . . ?
C35 N8 C41 C42 69.6(11) . . . . ?
N8 C41 C42 C43 51.3(12) . . . . ?
C41 C42 C43 C44 64.9(12) . . . . ?
C1 N1 C44 C43 89.0(11) . . . . ?
C3 N1 C44 C43 -88.9(12) . . . . ?
C42 C43 C44 N1 -137.2(9) . . . . ?

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.500 75 13 ' '
2 0.500 0.000 0.000 409 70 ' '
_platon_squeeze_details          
;
;

_refine_diff_density_max         1.626
_refine_diff_density_min         -1.416
_refine_diff_density_rms         0.187

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_10
_database_code_depnum_ccdc_archive 'CCDC 1543859'
_audit_update_record             
;
2017-09-05 deposited with the CCDC.
2017-09-29 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         'C42 H44 N8 Pd, 2(F6 P)'
_chemical_formula_sum            'C42 H44 F12 N8 P2 Pd'
_chemical_formula_weight         1057.19

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   11.4236(19)
_cell_length_b                   13.822(2)
_cell_length_c                   15.218(2)
_cell_angle_alpha                90.046(4)
_cell_angle_beta                 96.534(4)
_cell_angle_gamma                102.324(4)
_cell_volume                     2331.5(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2965
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      26.63

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_F_000             1072
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.555
_shelx_estimated_absorpt_T_min   0.912
_shelx_estimated_absorpt_T_max   0.936
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5273
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus rotating (TXS)'
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19191
_diffrn_reflns_av_unetI/netI     0.2607
_diffrn_reflns_av_R_equivalents  0.1429
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.049
_diffrn_reflns_theta_max         27.515
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             10610
_reflns_number_gt                5843
_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       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0846P)²+3.9950P] 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         10610
_refine_ls_number_parameters     586
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.2014
_refine_ls_R_factor_gt           0.1164
_refine_ls_wR_factor_ref         0.2419
_refine_ls_wR_factor_gt          0.2096
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.9153(8) 0.8428(6) 0.7044(6) 0.019(2) Uani 1 1 d . . . . .
C2 C 0.9902(9) 0.9879(7) 0.6412(6) 0.023(2) Uani 1 1 d . . . . .
C3 C 1.0768(8) 0.9323(6) 0.6436(6) 0.021(2) Uani 1 1 d . . . . .
C4 C 1.1867(9) 0.9668(7) 0.6128(7) 0.032(3) Uani 1 1 d . . . . .
H4 H 1.2459 0.9296 0.6172 0.039 Uiso 1 1 calc R U . . .
C5 C 1.2053(9) 1.0592(7) 0.5750(7) 0.039(3) Uani 1 1 d . . . . .
H5 H 1.2774 1.0845 0.5522 0.047 Uiso 1 1 calc R U . . .
C6 C 1.1169(10) 1.1136(7) 0.5713(7) 0.035(3) Uani 1 1 d . . . . .
H6 H 1.1335 1.1764 0.5476 0.042 Uiso 1 1 calc R U . . .
C7 C 1.0043(9) 1.0809(7) 0.6007(6) 0.027(2) Uani 1 1 d . . . . .
H7 H 0.9440 1.1170 0.5942 0.033 Uiso 1 1 calc R U . . .
C8 C 0.7828(8) 0.9674(6) 0.6898(6) 0.022(2) Uani 1 1 d . . . . .
H8A H 0.7189 0.9108 0.6985 0.026 Uiso 1 1 calc R U . . .
H8B H 0.7578 0.9993 0.6363 0.026 Uiso 1 1 calc R U . . .
C9 C 0.7990(8) 1.0394(6) 0.7674(6) 0.024(2) Uani 1 1 d . . . . .
H9A H 0.8583 1.0983 0.7564 0.029 Uiso 1 1 calc R U . . .
H9B H 0.7232 1.0591 0.7715 0.029 Uiso 1 1 calc R U . . .
C10 C 0.8388(8) 0.9977(6) 0.8547(6) 0.023(2) Uani 1 1 d . . . . .
H10A H 0.8564 1.0502 0.8997 0.028 Uiso 1 1 calc R U . . .
H10B H 0.9129 0.9756 0.8498 0.028 Uiso 1 1 calc R U . . .
C11 C 0.7450(8) 0.9109(6) 0.8851(6) 0.022(2) Uani 1 1 d . . . . .
H11A H 0.6988 0.9358 0.9261 0.027 Uiso 1 1 calc R U . . .
H11B H 0.6897 0.8817 0.8342 0.027 Uiso 1 1 calc R U . . .
C12 C 0.8392(8) 0.7669(6) 0.8826(6) 0.020(2) Uani 1 1 d . . . . .
C13 C 0.8979(7) 0.7535(6) 1.0274(5) 0.0141(18) Uani 1 1 d . U . . .
C14 C 0.8347(8) 0.8283(6) 1.0173(6) 0.022(2) Uani 1 1 d . . . . .
C15 C 0.8127(9) 0.8815(7) 1.0896(6) 0.028(2) Uani 1 1 d . . . . .
H15 H 0.7706 0.9322 1.0828 0.033 Uiso 1 1 calc R U . . .
C16 C 0.8572(9) 0.8541(8) 1.1716(6) 0.034(3) Uani 1 1 d . . . . .
H16 H 0.8448 0.8874 1.2217 0.041 Uiso 1 1 calc R U . . .
C17 C 0.9203(9) 0.7783(7) 1.1822(6) 0.028(2) Uani 1 1 d . . . . .
H17 H 0.9470 0.7616 1.2390 0.034 Uiso 1 1 calc R U . . .
C18 C 0.9444(8) 0.7271(7) 1.1104(6) 0.026(2) Uani 1 1 d . . . . .
H18 H 0.9890 0.6780 1.1172 0.032 Uiso 1 1 calc R U . . .
C19 C 0.9616(8) 0.6391(6) 0.9224(6) 0.021(2) Uani 1 1 d . . . . .
H19A H 1.0314 0.6442 0.9662 0.025 Uiso 1 1 calc R U . . .
H19B H 0.9907 0.6526 0.8653 0.025 Uiso 1 1 calc R U . . .
C20 C 0.8863(8) 0.5312(6) 0.9201(6) 0.020(2) Uani 1 1 d . . . . .
H20A H 0.9417 0.4869 0.9299 0.024 Uiso 1 1 calc R U . . .
H20B H 0.8381 0.5241 0.9691 0.024 Uiso 1 1 calc R U . . .
C21 C 0.8033(8) 0.4973(6) 0.8363(6) 0.021(2) Uani 1 1 d . . . . .
H21A H 0.8452 0.5209 0.7859 0.025 Uiso 1 1 calc R U . . .
H21B H 0.7849 0.4254 0.8329 0.025 Uiso 1 1 calc R U . . .
C22 C 0.6696(8) 0.6165(6) 0.7954(6) 0.019(2) Uani 1 1 d . . . . .
C23 C 0.5007(8) 0.5384(7) 0.8498(6) 0.023(2) Uani 1 1 d . . . . .
C24 C 0.5850(9) 0.4784(7) 0.8632(6) 0.029(2) Uani 1 1 d . . . . .
C25 C 0.5606(9) 0.3884(7) 0.9025(6) 0.033(3) Uani 1 1 d . . . . .
H25 H 0.6174 0.3490 0.9108 0.040 Uiso 1 1 calc R U . . .
C26 C 0.4474(10) 0.3594(8) 0.9290(6) 0.039(3) Uani 1 1 d . . . . .
H26 H 0.4264 0.2985 0.9555 0.047 Uiso 1 1 calc R U . . .
C27 C 0.3639(9) 0.4194(8) 0.9169(6) 0.031(3) Uani 1 1 d . U . . .
H27 H 0.2885 0.3971 0.9360 0.038 Uiso 1 1 calc R U . . .
C28 C 0.3874(8) 0.5100(7) 0.8784(6) 0.025(2) Uani 1 1 d . . . . .
H28 H 0.3311 0.5500 0.8718 0.030 Uiso 1 1 calc R U . . .
C29 C 0.4920(8) 0.6970(7) 0.7753(7) 0.030(2) Uani 1 1 d . . . . .
H29A H 0.5497 0.7569 0.7642 0.036 Uiso 1 1 calc R U . . .
H29B H 0.4461 0.7127 0.8211 0.036 Uiso 1 1 calc R U . . .
C30 C 0.4077(7) 0.6663(7) 0.6925(6) 0.025(2) Uani 1 1 d . . . . .
H30A H 0.3712 0.7211 0.6734 0.030 Uiso 1 1 calc R U . . .
H30B H 0.3436 0.6116 0.7054 0.030 Uiso 1 1 calc R U . . .
C31 C 0.4702(8) 0.6348(7) 0.6180(6) 0.029(2) Uani 1 1 d . . . . .
H31A H 0.4099 0.6072 0.5692 0.034 Uiso 1 1 calc R U . . .
H31B H 0.5117 0.5833 0.6385 0.034 Uiso 1 1 calc R U . . .
C32 C 0.5621(8) 0.7216(7) 0.5843(6) 0.026(2) Uani 1 1 d . . . . .
H32A H 0.5241 0.7482 0.5322 0.032 Uiso 1 1 calc R U . . .
H32B H 0.5849 0.7739 0.6295 0.032 Uiso 1 1 calc R U . . .
C33 C 0.7619(8) 0.6801(6) 0.6211(6) 0.022(2) Uani 1 1 d . . . . .
C34 C 0.7954(7) 0.6310(6) 0.4852(5) 0.0152(19) Uani 1 1 d . . . . .
C35 C 0.6858(8) 0.6594(6) 0.4764(6) 0.018(2) Uani 1 1 d . . . . .
C36 C 0.6166(9) 0.6595(7) 0.3959(6) 0.028(2) Uani 1 1 d . . . . .
H36 H 0.5424 0.6777 0.3904 0.033 Uiso 1 1 calc R U . . .
C37 C 0.6663(10) 0.6301(7) 0.3236(6) 0.032(2) Uani 1 1 d . . . . .
H37 H 0.6241 0.6299 0.2676 0.038 Uiso 1 1 calc R U . . .
C38 C 0.7737(9) 0.6016(7) 0.3312(7) 0.031(2) Uani 1 1 d . . . . .
H38 H 0.8026 0.5825 0.2807 0.037 Uiso 1 1 calc R U . . .
C39 C 0.8405(8) 0.6007(6) 0.4125(6) 0.026(2) Uani 1 1 d . . . . .
H39 H 0.9134 0.5803 0.4179 0.031 Uiso 1 1 calc R U . . .
C40 C 0.9507(7) 0.6124(6) 0.6115(6) 0.0181(19) Uani 1 1 d . . . . .
H40A H 0.9593 0.5569 0.5755 0.022 Uiso 1 1 calc R U . . .
H40B H 0.9396 0.5886 0.6705 0.022 Uiso 1 1 calc R U . . .
C41 C 1.0676(8) 0.6911(7) 0.6168(6) 0.024(2) Uani 1 1 d . . . . .
H41A H 1.0666 0.7291 0.5632 0.029 Uiso 1 1 calc R U . . .
H41B H 1.1345 0.6579 0.6180 0.029 Uiso 1 1 calc R U . . .
C42 C 1.0914(8) 0.7639(6) 0.6973(5) 0.0167(19) Uani 1 1 d . . . . .
H42A H 1.0658 0.7278 0.7488 0.020 Uiso 1 1 calc R U . . .
H42B H 1.1775 0.7908 0.7091 0.020 Uiso 1 1 calc R U . . .
F1 F 0.9013(6) 0.3866(5) 0.6866(4) 0.0506(18) Uani 1 1 d . . . . .
F2 F 0.6617(6) 0.2712(5) 0.5675(5) 0.066(2) Uani 1 1 d . . . . .
F3 F 0.7164(6) 0.4152(5) 0.6458(4) 0.0544(19) Uani 1 1 d . . . . .
F4 F 0.8289(7) 0.3850(5) 0.5419(4) 0.064(2) Uani 1 1 d . . . . .
F5 F 0.8455(7) 0.2409(5) 0.6066(5) 0.075(3) Uani 1 1 d . . . . .
F6 F 0.7364(7) 0.2746(5) 0.7117(5) 0.071(2) Uani 1 1 d . . . . .
F7 F 0.4135(6) 0.7978(5) 0.9659(4) 0.0518(18) Uani 1 1 d . . . . .
F8 F 0.1498(6) 0.8351(5) 0.9140(6) 0.070(2) Uani 1 1 d . . . . .
F9 F 0.3212(6) 0.9241(5) 0.9838(5) 0.076(3) Uani 1 1 d . . . . .
F10 F 0.3190(7) 0.8602(6) 0.8483(5) 0.072(2) Uani 1 1 d . . . . .
F11 F 0.2421(6) 0.7113(5) 0.8897(6) 0.074(3) Uani 1 1 d . . . . .
F12 F 0.2421(8) 0.7682(7) 1.0281(5) 0.090(3) Uani 1 1 d . . . . .
N1 N 1.0297(6) 0.8451(5) 0.6845(5) 0.0214(17) Uani 1 1 d . . . . .
N2 N 0.8920(6) 0.9327(5) 0.6780(4) 0.0158(16) Uani 1 1 d . . . . .
N3 N 0.7997(6) 0.8355(5) 0.9272(5) 0.0181(17) Uani 1 1 d . . . . .
N4 N 0.8965(6) 0.7150(5) 0.9429(5) 0.0166(16) Uani 1 1 d . . . . .
N5 N 0.6902(7) 0.5316(5) 0.8302(5) 0.0218(18) Uani 1 1 d . . . . .
N6 N 0.5577(6) 0.6225(6) 0.8078(5) 0.0246(19) Uani 1 1 d . . . . .
N7 N 0.6700(6) 0.6913(5) 0.5623(5) 0.0210(17) Uani 1 1 d . . . . .
N8 N 0.8419(6) 0.6452(5) 0.5748(5) 0.0187(17) Uani 1 1 d . . . . .
P1 P 0.7803(2) 0.3283(2) 0.62672(19) 0.0335(7) Uani 1 1 d . . . . .
P2 P 0.2822(3) 0.8168(2) 0.9412(2) 0.0437(8) Uani 1 1 d . . . . .
Pd1 Pd 0.79811(6) 0.72720(5) 0.75067(4) 0.01079(19) 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
C1 N1 1.368(11) . ?
C1 N2 1.377(11) . ?
C1 Pd1 2.036(9) . ?
C2 C3 1.374(13) . ?
C2 N2 1.391(11) . ?
C2 C7 1.412(12) . ?
C3 C4 1.379(13) . ?
C3 N1 1.389(11) . ?
C4 C5 1.386(14) . ?
C4 H4 0.9300 . ?
C5 C6 1.378(14) . ?
C5 H5 0.9300 . ?
C6 C7 1.394(13) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 N2 1.457(10) . ?
C8 C9 1.513(11) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.510(12) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.538(12) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 N3 1.441(11) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 N3 1.347(10) . ?
C12 N4 1.360(11) . ?
C12 Pd1 2.056(9) . ?
C13 C14 1.381(12) . ?
C13 N4 1.388(10) . ?
C13 C18 1.393(12) . ?
C14 N3 1.394(11) . ?
C14 C15 1.399(12) . ?
C15 C16 1.378(13) . ?
C15 H15 0.9300 . ?
C16 C17 1.392(14) . ?
C16 H16 0.9300 . ?
C17 C18 1.387(12) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 N4 1.461(10) . ?
C19 C20 1.553(11) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.510(11) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 N5 1.462(11) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 N6 1.332(11) . ?
C22 N5 1.344(11) . ?
C22 Pd1 2.056(8) . ?
C23 C28 1.389(12) . ?
C23 N6 1.398(12) . ?
C23 C24 1.398(14) . ?
C24 C25 1.369(13) . ?
C24 N5 1.414(11) . ?
C25 C26 1.376(14) . ?
C25 H25 0.9300 . ?
C26 C27 1.390(15) . ?
C26 H26 0.9300 . ?
C27 C28 1.370(13) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 N6 1.455(12) . ?
C29 C30 1.498(12) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.518(11) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.546(12) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 N7 1.457(11) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 N7 1.336(11) . ?
C33 N8 1.377(11) . ?
C33 Pd1 2.045(9) . ?
C34 C39 1.373(11) . ?
C34 C35 1.382(12) . ?
C34 N8 1.404(10) . ?
C35 C36 1.380(12) . ?
C35 N7 1.422(10) . ?
C36 C37 1.393(12) . ?
C36 H36 0.9300 . ?
C37 C38 1.359(14) . ?
C37 H37 0.9300 . ?
C38 C39 1.380(13) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C40 N8 1.465(10) . ?
C40 C41 1.526(11) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 C42 1.547(11) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 N1 1.449(11) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
F1 P1 1.621(6) . ?
F2 P1 1.592(7) . ?
F3 P1 1.576(6) . ?
F4 P1 1.603(7) . ?
F5 P1 1.594(6) . ?
F6 P1 1.571(7) . ?
F7 P2 1.582(7) . ?
F8 P2 1.595(7) . ?
F9 P2 1.571(6) . ?
F10 P2 1.601(8) . ?
F11 P2 1.607(7) . ?
F12 P2 1.555(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 C1 N2 104.8(7) . . ?
N1 C1 Pd1 127.9(7) . . ?
N2 C1 Pd1 127.1(6) . . ?
C3 C2 N2 107.8(8) . . ?
C3 C2 C7 122.0(9) . . ?
N2 C2 C7 130.0(9) . . ?
C2 C3 C4 122.2(9) . . ?
C2 C3 N1 105.7(8) . . ?
C4 C3 N1 132.0(9) . . ?
C3 C4 C5 117.3(10) . . ?
C3 C4 H4 121.4 . . ?
C5 C4 H4 121.4 . . ?
C6 C5 C4 120.0(10) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C7 124.4(10) . . ?
C5 C6 H6 117.8 . . ?
C7 C6 H6 117.8 . . ?
C6 C7 C2 113.8(9) . . ?
C6 C7 H7 123.1 . . ?
C2 C7 H7 123.1 . . ?
N2 C8 C9 113.2(7) . . ?
N2 C8 H8A 108.9 . . ?
C9 C8 H8A 108.9 . . ?
N2 C8 H8B 108.9 . . ?
C9 C8 H8B 108.9 . . ?
H8A C8 H8B 107.8 . . ?
C10 C9 C8 113.6(7) . . ?
C10 C9 H9A 108.8 . . ?
C8 C9 H9A 108.8 . . ?
C10 C9 H9B 108.8 . . ?
C8 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
C9 C10 C11 113.9(8) . . ?
C9 C10 H10A 108.8 . . ?
C11 C10 H10A 108.8 . . ?
C9 C10 H10B 108.8 . . ?
C11 C10 H10B 108.8 . . ?
H10A C10 H10B 107.7 . . ?
N3 C11 C10 112.5(7) . . ?
N3 C11 H11A 109.1 . . ?
C10 C11 H11A 109.1 . . ?
N3 C11 H11B 109.1 . . ?
C10 C11 H11B 109.1 . . ?
H11A C11 H11B 107.8 . . ?
N3 C12 N4 107.8(7) . . ?
N3 C12 Pd1 127.7(7) . . ?
N4 C12 Pd1 123.7(6) . . ?
C14 C13 N4 105.9(8) . . ?
C14 C13 C18 121.9(8) . . ?
N4 C13 C18 132.1(8) . . ?
C13 C14 N3 107.7(7) . . ?
C13 C14 C15 122.1(9) . . ?
N3 C14 C15 130.2(9) . . ?
C16 C15 C14 115.8(9) . . ?
C16 C15 H15 122.1 . . ?
C14 C15 H15 122.1 . . ?
C15 C16 C17 122.3(9) . . ?
C15 C16 H16 118.8 . . ?
C17 C16 H16 118.8 . . ?
C18 C17 C16 121.8(9) . . ?
C18 C17 H17 119.1 . . ?
C16 C17 H17 119.1 . . ?
C17 C18 C13 116.0(9) . . ?
C17 C18 H18 122.0 . . ?
C13 C18 H18 122.0 . . ?
N4 C19 C20 114.9(7) . . ?
N4 C19 H19A 108.5 . . ?
C20 C19 H19A 108.5 . . ?
N4 C19 H19B 108.5 . . ?
C20 C19 H19B 108.5 . . ?
H19A C19 H19B 107.5 . . ?
C21 C20 C19 116.4(7) . . ?
C21 C20 H20A 108.2 . . ?
C19 C20 H20A 108.2 . . ?
C21 C20 H20B 108.2 . . ?
C19 C20 H20B 108.2 . . ?
H20A C20 H20B 107.3 . . ?
N5 C21 C20 113.8(6) . . ?
N5 C21 H21A 108.8 . . ?
C20 C21 H21A 108.8 . . ?
N5 C21 H21B 108.8 . . ?
C20 C21 H21B 108.8 . . ?
H21A C21 H21B 107.7 . . ?
N6 C22 N5 107.9(8) . . ?
N6 C22 Pd1 126.2(7) . . ?
N5 C22 Pd1 125.1(6) . . ?
C28 C23 N6 133.1(9) . . ?
C28 C23 C24 121.0(9) . . ?
N6 C23 C24 105.9(8) . . ?
C25 C24 C23 122.7(9) . . ?
C25 C24 N5 131.7(10) . . ?
C23 C24 N5 105.6(8) . . ?
C24 C25 C26 116.3(11) . . ?
C24 C25 H25 121.9 . . ?
C26 C25 H25 121.9 . . ?
C25 C26 C27 121.2(10) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 H26 119.4 . . ?
C28 C27 C26 123.1(9) . . ?
C28 C27 H27 118.4 . . ?
C26 C27 H27 118.4 . . ?
C27 C28 C23 115.7(9) . . ?
C27 C28 H28 122.2 . . ?
C23 C28 H28 122.2 . . ?
N6 C29 C30 114.1(7) . . ?
N6 C29 H29A 108.7 . . ?
C30 C29 H29A 108.7 . . ?
N6 C29 H29B 108.7 . . ?
C30 C29 H29B 108.7 . . ?
H29A C29 H29B 107.6 . . ?
C29 C30 C31 112.8(7) . . ?
C29 C30 H30A 109.0 . . ?
C31 C30 H30A 109.0 . . ?
C29 C30 H30B 109.0 . . ?
C31 C30 H30B 109.0 . . ?
H30A C30 H30B 107.8 . . ?
C30 C31 C32 112.6(8) . . ?
C30 C31 H31A 109.1 . . ?
C32 C31 H31A 109.1 . . ?
C30 C31 H31B 109.1 . . ?
C32 C31 H31B 109.1 . . ?
H31A C31 H31B 107.8 . . ?
N7 C32 C31 112.2(8) . . ?
N7 C32 H32A 109.2 . . ?
C31 C32 H32A 109.2 . . ?
N7 C32 H32B 109.2 . . ?
C31 C32 H32B 109.2 . . ?
H32A C32 H32B 107.9 . . ?
N7 C33 N8 106.8(8) . . ?
N7 C33 Pd1 128.2(6) . . ?
N8 C33 Pd1 124.2(7) . . ?
C39 C34 C35 120.6(8) . . ?
C39 C34 N8 132.5(8) . . ?
C35 C34 N8 106.8(7) . . ?
C36 C35 C34 122.8(8) . . ?
C36 C35 N7 131.1(8) . . ?
C34 C35 N7 106.0(7) . . ?
C35 C36 C37 114.9(9) . . ?
C35 C36 H36 122.5 . . ?
C37 C36 H36 122.5 . . ?
C38 C37 C36 123.0(9) . . ?
C38 C37 H37 118.5 . . ?
C36 C37 H37 118.5 . . ?
C37 C38 C39 121.1(9) . . ?
C37 C38 H38 119.4 . . ?
C39 C38 H38 119.4 . . ?
C34 C39 C38 117.6(9) . . ?
C34 C39 H39 121.2 . . ?
C38 C39 H39 121.2 . . ?
N8 C40 C41 115.3(7) . . ?
N8 C40 H40A 108.4 . . ?
C41 C40 H40A 108.4 . . ?
N8 C40 H40B 108.4 . . ?
C41 C40 H40B 108.4 . . ?
H40A C40 H40B 107.5 . . ?
C40 C41 C42 115.5(7) . . ?
C40 C41 H41A 108.4 . . ?
C42 C41 H41A 108.4 . . ?
C40 C41 H41B 108.4 . . ?
C42 C41 H41B 108.4 . . ?
H41A C41 H41B 107.5 . . ?
N1 C42 C41 113.3(7) . . ?
N1 C42 H42A 108.9 . . ?
C41 C42 H42A 108.9 . . ?
N1 C42 H42B 108.9 . . ?
C41 C42 H42B 108.9 . . ?
H42A C42 H42B 107.7 . . ?
C1 N1 C3 111.6(8) . . ?
C1 N1 C42 124.8(8) . . ?
C3 N1 C42 123.4(7) . . ?
C1 N2 C2 110.0(7) . . ?
C1 N2 C8 125.4(7) . . ?
C2 N2 C8 124.5(8) . . ?
C12 N3 C14 108.8(8) . . ?
C12 N3 C11 123.7(8) . . ?
C14 N3 C11 127.0(7) . . ?
C12 N4 C13 109.8(7) . . ?
C12 N4 C19 125.7(7) . . ?
C13 N4 C19 124.0(7) . . ?
C22 N5 C24 109.8(8) . . ?
C22 N5 C21 126.9(8) . . ?
C24 N5 C21 123.3(8) . . ?
C22 N6 C23 110.7(8) . . ?
C22 N6 C29 127.8(8) . . ?
C23 N6 C29 121.1(8) . . ?
C33 N7 C35 110.6(7) . . ?
C33 N7 C32 124.8(8) . . ?
C35 N7 C32 124.3(8) . . ?
C33 N8 C34 109.7(7) . . ?
C33 N8 C40 127.2(7) . . ?
C34 N8 C40 122.5(7) . . ?
F6 P1 F3 90.3(4) . . ?
F6 P1 F2 91.1(4) . . ?
F3 P1 F2 90.6(4) . . ?
F6 P1 F5 90.3(5) . . ?
F3 P1 F5 179.4(5) . . ?
F2 P1 F5 89.4(4) . . ?
F6 P1 F4 178.2(4) . . ?
F3 P1 F4 89.6(4) . . ?
F2 P1 F4 90.7(4) . . ?
F5 P1 F4 89.8(4) . . ?
F6 P1 F1 89.1(4) . . ?
F3 P1 F1 89.5(3) . . ?
F2 P1 F1 179.8(5) . . ?
F5 P1 F1 90.5(4) . . ?
F4 P1 F1 89.1(4) . . ?
F12 P2 F9 93.9(5) . . ?
F12 P2 F7 90.7(4) . . ?
F9 P2 F7 91.3(4) . . ?
F12 P2 F8 90.3(5) . . ?
F9 P2 F8 89.6(4) . . ?
F7 P2 F8 178.7(4) . . ?
F12 P2 F10 176.2(5) . . ?
F9 P2 F10 89.8(5) . . ?
F7 P2 F10 90.1(4) . . ?
F8 P2 F10 88.9(4) . . ?
F12 P2 F11 90.6(5) . . ?
F9 P2 F11 175.3(5) . . ?
F7 P2 F11 90.1(4) . . ?
F8 P2 F11 89.0(4) . . ?
F10 P2 F11 85.7(4) . . ?
C1 Pd1 C33 84.6(3) . . ?
C1 Pd1 C12 96.8(3) . . ?
C33 Pd1 C12 176.4(4) . . ?
C1 Pd1 C22 175.6(4) . . ?
C33 Pd1 C22 95.1(3) . . ?
C12 Pd1 C22 83.7(3) . . ?

_refine_diff_density_max         1.751
_refine_diff_density_min         -1.161
_refine_diff_density_rms         0.175



####################################################################### 
# 
# 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_12
_database_code_depnum_ccdc_archive 'CCDC 1543861'
_audit_update_record             
;
2017-09-05 deposited with the CCDC.
2017-09-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H40 F12 N8 P2 Pt'
_chemical_formula_weight         1117.83

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 '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                   12.866(2)
_cell_length_b                   12.956(2)
_cell_length_c                   16.280(3)
_cell_angle_alpha                75.394(4)
_cell_angle_beta                 69.092(2)
_cell_angle_gamma                67.037(2)
_cell_volume                     2314.0(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    190(2)
_cell_measurement_reflns_used    4769
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      27.20

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_F_000             1104
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    3.188
_shelx_estimated_absorpt_T_min   0.646
_shelx_estimated_absorpt_T_max   0.741
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6464
_exptl_absorpt_correction_T_max  0.7411
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      190(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12226
_diffrn_reflns_av_unetI/netI     0.1198
_diffrn_reflns_av_R_equivalents  0.0590
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.324
_diffrn_reflns_theta_max         25.019
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.963
_reflns_number_total             8068
_reflns_number_gt                6151
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0758P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8068
_refine_ls_number_parameters     568
_refine_ls_number_restraints     186
_refine_ls_R_factor_all          0.0893
_refine_ls_R_factor_gt           0.0631
_refine_ls_wR_factor_ref         0.1567
_refine_ls_wR_factor_gt          0.1476
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.19685(3) 0.22428(3) 0.26621(3) 0.01954(14) Uani 1 1 d . . . . .
F1 F 0.0924(7) 0.9298(7) 0.6806(5) 0.070(2) Uani 1 1 d . U . . .
F2 F 0.2523(8) 1.0579(8) 0.5315(6) 0.090(3) Uani 1 1 d . U . . .
F3 F 0.2174(10) 0.8977(9) 0.5474(7) 0.107(3) Uani 1 1 d . U . . .
F4 F 0.2681(8) 0.9322(9) 0.6530(8) 0.111(3) Uani 1 1 d . U . . .
F5 F 0.1241(10) 1.0917(8) 0.6602(7) 0.106(3) Uani 1 1 d . U . . .
F6 F 0.0734(10) 1.0524(10) 0.5550(7) 0.115(3) Uani 1 1 d . U . . .
F7 F 0.6389(8) 0.4548(8) 0.1489(6) 0.087(3) Uani 1 1 d . U . . .
F8 F 0.3965(8) 0.5528(9) 0.2933(7) 0.111(3) Uani 1 1 d . U . . .
F9 F 0.4554(9) 0.5421(11) 0.1449(8) 0.124(3) Uani 1 1 d . U . . .
F10 F 0.5340(9) 0.6184(9) 0.1984(8) 0.119(3) Uani 1 1 d . U . . .
F11 F 0.5815(11) 0.4668(12) 0.2915(8) 0.151(4) Uani 1 1 d . U . . .
F12 F 0.4907(9) 0.3912(9) 0.2355(8) 0.128(4) Uani 1 1 d . U . . .
N1 N 0.4029(7) 0.0677(7) 0.3338(6) 0.028(2) Uani 1 1 d . . . . .
N2 N 0.2910(7) -0.0242(7) 0.3354(5) 0.027(2) Uani 1 1 d . . . . .
N3 N 0.2420(7) 0.0865(7) 0.1245(5) 0.026(2) Uani 1 1 d . . . . .
N4 N 0.3552(6) 0.1886(7) 0.0777(5) 0.0224(19) Uani 1 1 d . . . . .
N5 N 0.1447(7) 0.4454(7) 0.1477(5) 0.0213(18) Uani 1 1 d . . . . .
N6 N -0.0143(7) 0.4003(7) 0.2080(5) 0.0214(18) Uani 1 1 d . . . . .
N7 N 0.0092(7) 0.2929(7) 0.4377(5) 0.0245(19) Uani 1 1 d . . . . .
N8 N 0.1701(7) 0.3189(7) 0.4281(5) 0.0214(18) Uani 1 1 d . . . . .
P1 P 0.1739(3) 0.9934(3) 0.6060(2) 0.0433(8) Uani 1 1 d . . . . .
P2 P 0.5158(3) 0.5036(3) 0.2221(3) 0.0521(10) Uani 1 1 d . . . . .
C1 C 0.2999(8) 0.0809(8) 0.3202(6) 0.025(2) Uani 1 1 d . . . . .
C2 C 0.3866(11) -0.1044(9) 0.3586(7) 0.041(3) Uani 1 1 d . . . . .
C3 C 0.4618(11) -0.0474(11) 0.3567(7) 0.041(3) Uani 1 1 d . . . . .
C4 C 0.5712(11) -0.1052(11) 0.3710(9) 0.056(4) Uani 1 1 d . . . . .
H4 H 0.6194 -0.0680 0.3723 0.068 Uiso 1 1 calc R U . . .
C5 C 0.6048(14) -0.2246(15) 0.3836(11) 0.085(6) Uani 1 1 d . . . . .
H5 H 0.6780 -0.2657 0.3931 0.102 Uiso 1 1 calc R U . . .
C6 C 0.5390(16) -0.2827(12) 0.3830(10) 0.078(5) Uani 1 1 d . . . . .
H6 H 0.5687 -0.3613 0.3891 0.094 Uiso 1 1 calc R U . . .
C7 C 0.4177(13) -0.2216(11) 0.3726(8) 0.059(4) Uani 1 1 d . . . . .
H7 H 0.3675 -0.2589 0.3752 0.071 Uiso 1 1 calc R U . . .
C8 C 0.1897(10) -0.0471(9) 0.3347(7) 0.036(3) Uani 1 1 d . . . . .
H8A H 0.1199 0.0178 0.3516 0.043 Uiso 1 1 calc R U . . .
H8B H 0.1800 -0.1109 0.3794 0.043 Uiso 1 1 calc R U . . .
C9 C 0.1966(10) -0.0728(10) 0.2460(7) 0.039(3) Uani 1 1 d . . . . .
H9A H 0.1505 -0.1216 0.2573 0.047 Uiso 1 1 calc R U . . .
H9B H 0.2779 -0.1141 0.2172 0.047 Uiso 1 1 calc R U . . .
C10 C 0.1516(8) 0.0337(8) 0.1814(7) 0.029(2) Uani 1 1 d . . . . .
H10A H 0.1217 0.0127 0.1434 0.035 Uiso 1 1 calc R U . . .
H10B H 0.0862 0.0896 0.2159 0.035 Uiso 1 1 calc R U . . .
C11 C 0.2708(9) 0.1644(9) 0.1469(6) 0.029(3) Uani 1 1 d . . . . .
C12 C 0.3781(8) 0.1335(8) 0.0069(7) 0.027(2) Uani 1 1 d . . . . .
C13 C 0.3055(8) 0.0678(8) 0.0379(7) 0.025(2) Uani 1 1 d . . . . .
C14 C 0.3036(9) 0.0036(10) -0.0181(8) 0.037(3) Uani 1 1 d . . . . .
H14 H 0.2554 -0.0411 0.0025 0.045 Uiso 1 1 calc R U . . .
C15 C 0.3732(10) 0.0074(10) -0.1033(8) 0.040(3) Uani 1 1 d . . . . .
H15 H 0.3723 -0.0352 -0.1412 0.048 Uiso 1 1 calc R U . . .
C16 C 0.4453(11) 0.0727(11) -0.1350(8) 0.047(3) Uani 1 1 d . . . . .
H16 H 0.4919 0.0737 -0.1938 0.057 Uiso 1 1 calc R U . . .
C17 C 0.4496(10) 0.1397(10) -0.0786(7) 0.041(3) Uani 1 1 d . . . . .
H17 H 0.4978 0.1843 -0.0989 0.050 Uiso 1 1 calc R U . . .
C18 C 0.4194(9) 0.2639(9) 0.0740(6) 0.026(2) Uani 1 1 d . . . . .
H18A H 0.4956 0.2426 0.0297 0.031 Uiso 1 1 calc R U . . .
H18B H 0.4336 0.2518 0.1309 0.031 Uiso 1 1 calc R U . . .
C19 C 0.3553(8) 0.3890(8) 0.0521(7) 0.028(2) Uani 1 1 d . . . . .
H19A H 0.4138 0.4268 0.0260 0.034 Uiso 1 1 calc R U . . .
H19B H 0.3186 0.3971 0.0071 0.034 Uiso 1 1 calc R U . . .
C20 C 0.2628(8) 0.4503(8) 0.1267(7) 0.024(2) Uani 1 1 d . . . . .
H20A H 0.2889 0.4199 0.1796 0.029 Uiso 1 1 calc R U . . .
H20B H 0.2577 0.5291 0.1127 0.029 Uiso 1 1 calc R U . . .
C21 C 0.1015(8) 0.3659(7) 0.2044(6) 0.017(2) Uani 1 1 d . . . . .
C22 C -0.0450(9) 0.5002(9) 0.1526(7) 0.031(3) Uani 1 1 d . . . . .
C23 C 0.0565(9) 0.5299(9) 0.1124(7) 0.029(2) Uani 1 1 d . . . . .
C24 C 0.0599(11) 0.6267(9) 0.0513(8) 0.042(3) Uani 1 1 d . . . . .
H24 H 0.1284 0.6454 0.0251 0.051 Uiso 1 1 calc R U . . .
C25 C -0.0472(12) 0.6945(11) 0.0316(10) 0.062(4) Uani 1 1 d . . . . .
H25 H -0.0509 0.7606 -0.0082 0.075 Uiso 1 1 calc R U . . .
C26 C -0.1448(12) 0.6627(11) 0.0709(10) 0.061(4) Uani 1 1 d . U . . .
H26 H -0.2126 0.7062 0.0539 0.073 Uiso 1 1 calc R U . . .
C27 C -0.1493(10) 0.5700(9) 0.1345(9) 0.044(3) Uani 1 1 d . . . . .
H27 H -0.2196 0.5551 0.1640 0.053 Uiso 1 1 calc R U . . .
C28 C -0.0963(9) 0.3369(9) 0.2575(7) 0.029(2) Uani 1 1 d . . . . .
H28A H -0.0559 0.2581 0.2486 0.035 Uiso 1 1 calc R U . . .
H28B H -0.1620 0.3651 0.2325 0.035 Uiso 1 1 calc R U . . .
C29 C -0.1466(8) 0.3438(9) 0.3596(7) 0.031(3) Uani 1 1 d . . . . .
H29A H -0.1570 0.4188 0.3690 0.037 Uiso 1 1 calc R U . . .
H29B H -0.2241 0.3360 0.3799 0.037 Uiso 1 1 calc R U . . .
C30 C -0.0742(9) 0.2585(9) 0.4171(7) 0.031(3) Uani 1 1 d . . . . .
H30A H -0.1279 0.2381 0.4727 0.037 Uiso 1 1 calc R U . . .
H30B H -0.0299 0.1909 0.3882 0.037 Uiso 1 1 calc R U . . .
C31 C 0.1202(8) 0.2866(9) 0.3850(7) 0.027(2) Uani 1 1 d . . . . .
C32 C 0.0915(8) 0.3495(8) 0.5093(7) 0.024(2) Uani 1 1 d . . . . .
C33 C -0.0137(9) 0.3339(8) 0.5151(6) 0.025(2) Uani 1 1 d . . . . .
C34 C -0.1112(9) 0.3562(9) 0.5894(7) 0.032(3) Uani 1 1 d . . . . .
H34 H -0.1813 0.3485 0.5923 0.038 Uiso 1 1 calc R U . . .
C35 C -0.1004(10) 0.3893(10) 0.6571(7) 0.036(3) Uani 1 1 d . . . . .
H35 H -0.1624 0.3990 0.7092 0.043 Uiso 1 1 calc R U . . .
C36 C 0.0005(11) 0.4093(9) 0.6517(7) 0.041(3) Uani 1 1 d . . . . .
H36 H 0.0023 0.4363 0.6988 0.050 Uiso 1 1 calc R U . . .
C37 C 0.0987(10) 0.3901(9) 0.5778(7) 0.032(3) Uani 1 1 d . . . . .
H37 H 0.1661 0.4038 0.5743 0.039 Uiso 1 1 calc R U . . .
C38 C 0.2873(8) 0.3328(9) 0.3921(7) 0.028(2) Uani 1 1 d . . . . .
H38A H 0.2872 0.3893 0.4215 0.034 Uiso 1 1 calc R U . . .
H38B H 0.2994 0.3619 0.3296 0.034 Uiso 1 1 calc R U . . .
C39 C 0.3940(8) 0.2231(9) 0.4020(6) 0.024(2) Uani 1 1 d . . . . .
H39A H 0.4543 0.2444 0.4093 0.029 Uiso 1 1 calc R U . . .
H39B H 0.3678 0.1753 0.4556 0.029 Uiso 1 1 calc R U . . .
C40 C 0.4485(8) 0.1553(9) 0.3256(7) 0.029(2) Uani 1 1 d . . . . .
H40A H 0.4380 0.2067 0.2721 0.034 Uiso 1 1 calc R U . . .
H40B H 0.5327 0.1215 0.3180 0.034 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 C1 2.017(9) . ?
Pt1 C21 2.019(8) . ?
Pt1 C11 2.036(10) . ?
Pt1 C31 2.041(10) . ?
F1 P1 1.585(7) . ?
F2 P1 1.569(8) . ?
F3 P1 1.560(10) . ?
F4 P1 1.512(10) . ?
F5 P1 1.528(10) . ?
F6 P1 1.619(11) . ?
F7 P2 1.606(9) . ?
F8 P2 1.563(9) . ?
F9 P2 1.585(11) . ?
F10 P2 1.528(10) . ?
F11 P2 1.522(12) . ?
F12 P2 1.558(10) . ?
N1 C1 1.360(12) . ?
N1 C3 1.406(14) . ?
N1 C40 1.427(13) . ?
N2 C1 1.363(12) . ?
N2 C2 1.368(13) . ?
N2 C8 1.449(13) . ?
N3 C11 1.365(13) . ?
N3 C13 1.381(12) . ?
N3 C10 1.487(12) . ?
N4 C11 1.327(12) . ?
N4 C12 1.391(13) . ?
N4 C18 1.483(12) . ?
N5 C21 1.349(12) . ?
N5 C23 1.412(12) . ?
N5 C20 1.458(11) . ?
N6 C21 1.362(11) . ?
N6 C22 1.383(12) . ?
N6 C28 1.474(11) . ?
N7 C31 1.361(12) . ?
N7 C33 1.382(12) . ?
N7 C30 1.472(12) . ?
N8 C31 1.328(12) . ?
N8 C32 1.387(12) . ?
N8 C38 1.475(12) . ?
C2 C7 1.391(16) . ?
C2 C3 1.416(17) . ?
C3 C4 1.386(15) . ?
C4 C5 1.42(2) . ?
C4 H4 0.9300 . ?
C5 C6 1.34(2) . ?
C5 H5 0.9300 . ?
C6 C7 1.50(2) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.527(15) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.558(14) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C12 C17 1.369(14) . ?
C12 C13 1.385(14) . ?
C13 C14 1.393(15) . ?
C14 C15 1.358(15) . ?
C14 H14 0.9300 . ?
C15 C16 1.376(16) . ?
C15 H15 0.9300 . ?
C16 C17 1.441(17) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.521(13) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.497(14) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C22 C27 1.381(14) . ?
C22 C23 1.392(14) . ?
C23 C24 1.395(15) . ?
C24 C25 1.416(16) . ?
C24 H24 0.9300 . ?
C25 C26 1.361(17) . ?
C25 H25 0.9300 . ?
C26 C27 1.380(16) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C29 1.567(14) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.504(14) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C32 C37 1.392(14) . ?
C32 C33 1.411(14) . ?
C33 C34 1.389(14) . ?
C34 C35 1.346(15) . ?
C34 H34 0.9300 . ?
C35 C36 1.388(15) . ?
C35 H35 0.9300 . ?
C36 C37 1.387(15) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C38 C39 1.566(13) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 C40 1.503(13) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?

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 C21 176.3(4) . . ?
C1 Pt1 C11 89.7(4) . . ?
C21 Pt1 C11 86.9(4) . . ?
C1 Pt1 C31 91.4(4) . . ?
C21 Pt1 C31 92.1(4) . . ?
C11 Pt1 C31 178.9(4) . . ?
C1 N1 C3 110.0(9) . . ?
C1 N1 C40 126.5(9) . . ?
C3 N1 C40 123.4(9) . . ?
C1 N2 C2 110.7(9) . . ?
C1 N2 C8 124.8(9) . . ?
C2 N2 C8 124.4(9) . . ?
C11 N3 C13 109.6(8) . . ?
C11 N3 C10 126.1(8) . . ?
C13 N3 C10 124.2(8) . . ?
C11 N4 C12 111.4(9) . . ?
C11 N4 C18 125.7(9) . . ?
C12 N4 C18 122.9(8) . . ?
C21 N5 C23 110.5(8) . . ?
C21 N5 C20 126.7(8) . . ?
C23 N5 C20 122.7(8) . . ?
C21 N6 C22 111.1(8) . . ?
C21 N6 C28 125.9(8) . . ?
C22 N6 C28 122.8(8) . . ?
C31 N7 C33 110.2(8) . . ?
C31 N7 C30 125.4(9) . . ?
C33 N7 C30 124.4(8) . . ?
C31 N8 C32 110.3(8) . . ?
C31 N8 C38 125.4(8) . . ?
C32 N8 C38 124.0(8) . . ?
F4 P1 F5 90.9(7) . . ?
F4 P1 F3 93.3(7) . . ?
F5 P1 F3 175.8(7) . . ?
F4 P1 F2 93.2(5) . . ?
F5 P1 F2 89.3(5) . . ?
F3 P1 F2 90.6(5) . . ?
F4 P1 F1 88.0(5) . . ?
F5 P1 F1 90.6(5) . . ?
F3 P1 F1 89.5(5) . . ?
F2 P1 F1 178.8(6) . . ?
F4 P1 F6 176.9(7) . . ?
F5 P1 F6 91.8(7) . . ?
F3 P1 F6 84.0(6) . . ?
F2 P1 F6 88.4(5) . . ?
F1 P1 F6 90.5(5) . . ?
F11 P2 F10 91.3(8) . . ?
F11 P2 F12 96.2(8) . . ?
F10 P2 F12 172.4(8) . . ?
F11 P2 F8 90.6(7) . . ?
F10 P2 F8 90.3(6) . . ?
F12 P2 F8 90.7(5) . . ?
F11 P2 F9 176.1(7) . . ?
F10 P2 F9 87.1(7) . . ?
F12 P2 F9 85.3(7) . . ?
F8 P2 F9 92.9(6) . . ?
F11 P2 F7 89.2(6) . . ?
F10 P2 F7 88.9(5) . . ?
F12 P2 F7 90.1(5) . . ?
F8 P2 F7 179.1(6) . . ?
F9 P2 F7 87.3(6) . . ?
N1 C1 N2 106.9(8) . . ?
N1 C1 Pt1 125.6(7) . . ?
N2 C1 Pt1 126.5(8) . . ?
N2 C2 C7 129.6(13) . . ?
N2 C2 C3 107.1(10) . . ?
C7 C2 C3 123.0(12) . . ?
C4 C3 N1 132.8(12) . . ?
C4 C3 C2 121.9(12) . . ?
N1 C3 C2 105.2(9) . . ?
C3 C4 C5 115.7(14) . . ?
C3 C4 H4 122.2 . . ?
C5 C4 H4 122.2 . . ?
C6 C5 C4 124.9(13) . . ?
C6 C5 H5 117.6 . . ?
C4 C5 H5 117.6 . . ?
C5 C6 C7 120.2(14) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C2 C7 C6 114.2(14) . . ?
C2 C7 H7 122.9 . . ?
C6 C7 H7 122.9 . . ?
N2 C8 C9 115.1(9) . . ?
N2 C8 H8A 108.5 . . ?
C9 C8 H8A 108.5 . . ?
N2 C8 H8B 108.5 . . ?
C9 C8 H8B 108.5 . . ?
H8A C8 H8B 107.5 . . ?
C8 C9 C10 114.4(9) . . ?
C8 C9 H9A 108.7 . . ?
C10 C9 H9A 108.7 . . ?
C8 C9 H9B 108.7 . . ?
C10 C9 H9B 108.7 . . ?
H9A C9 H9B 107.6 . . ?
N3 C10 C9 114.7(8) . . ?
N3 C10 H10A 108.6 . . ?
C9 C10 H10A 108.6 . . ?
N3 C10 H10B 108.6 . . ?
C9 C10 H10B 108.6 . . ?
H10A C10 H10B 107.6 . . ?
N4 C11 N3 106.5(9) . . ?
N4 C11 Pt1 128.9(8) . . ?
N3 C11 Pt1 124.5(7) . . ?
C17 C12 C13 122.8(11) . . ?
C17 C12 N4 131.9(11) . . ?
C13 C12 N4 105.2(9) . . ?
N3 C13 C12 107.1(9) . . ?
N3 C13 C14 132.6(10) . . ?
C12 C13 C14 120.2(10) . . ?
C15 C14 C13 118.8(11) . . ?
C15 C14 H14 120.6 . . ?
C13 C14 H14 120.6 . . ?
C14 C15 C16 121.5(11) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 H15 119.3 . . ?
C15 C16 C17 121.0(11) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 H16 119.5 . . ?
C12 C17 C16 115.7(12) . . ?
C12 C17 H17 122.1 . . ?
C16 C17 H17 122.1 . . ?
N4 C18 C19 114.4(8) . . ?
N4 C18 H18A 108.7 . . ?
C19 C18 H18A 108.7 . . ?
N4 C18 H18B 108.7 . . ?
C19 C18 H18B 108.7 . . ?
H18A C18 H18B 107.6 . . ?
C20 C19 C18 117.4(8) . . ?
C20 C19 H19A 108.0 . . ?
C18 C19 H19A 108.0 . . ?
C20 C19 H19B 108.0 . . ?
C18 C19 H19B 108.0 . . ?
H19A C19 H19B 107.2 . . ?
N5 C20 C19 116.6(8) . . ?
N5 C20 H20A 108.1 . . ?
C19 C20 H20A 108.1 . . ?
N5 C20 H20B 108.1 . . ?
C19 C20 H20B 108.1 . . ?
H20A C20 H20B 107.3 . . ?
N5 C21 N6 106.1(7) . . ?
N5 C21 Pt1 124.9(7) . . ?
N6 C21 Pt1 128.9(7) . . ?
C27 C22 N6 133.7(10) . . ?
C27 C22 C23 119.8(10) . . ?
N6 C22 C23 106.4(8) . . ?
C22 C23 C24 123.0(10) . . ?
C22 C23 N5 105.8(9) . . ?
C24 C23 N5 131.2(10) . . ?
C23 C24 C25 116.0(11) . . ?
C23 C24 H24 122.0 . . ?
C25 C24 H24 122.0 . . ?
C26 C25 C24 119.8(12) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C25 C26 C27 124.0(11) . . ?
C25 C26 H26 118.0 . . ?
C27 C26 H26 118.0 . . ?
C26 C27 C22 117.1(11) . . ?
C26 C27 H27 121.4 . . ?
C22 C27 H27 121.4 . . ?
N6 C28 C29 115.1(8) . . ?
N6 C28 H28A 108.5 . . ?
C29 C28 H28A 108.5 . . ?
N6 C28 H28B 108.5 . . ?
C29 C28 H28B 108.5 . . ?
H28A C28 H28B 107.5 . . ?
C30 C29 C28 116.8(9) . . ?
C30 C29 H29A 108.1 . . ?
C28 C29 H29A 108.1 . . ?
C30 C29 H29B 108.1 . . ?
C28 C29 H29B 108.1 . . ?
H29A C29 H29B 107.3 . . ?
N7 C30 C29 116.9(9) . . ?
N7 C30 H30A 108.1 . . ?
C29 C30 H30A 108.1 . . ?
N7 C30 H30B 108.1 . . ?
C29 C30 H30B 108.1 . . ?
H30A C30 H30B 107.3 . . ?
N8 C31 N7 107.7(9) . . ?
N8 C31 Pt1 127.4(7) . . ?
N7 C31 Pt1 124.7(8) . . ?
N8 C32 C37 133.2(9) . . ?
N8 C32 C33 106.5(8) . . ?
C37 C32 C33 120.3(10) . . ?
N7 C33 C34 133.3(10) . . ?
N7 C33 C32 105.4(9) . . ?
C34 C33 C32 121.3(10) . . ?
C35 C34 C33 117.6(10) . . ?
C35 C34 H34 121.2 . . ?
C33 C34 H34 121.2 . . ?
C34 C35 C36 122.1(10) . . ?
C34 C35 H35 119.0 . . ?
C36 C35 H35 119.0 . . ?
C37 C36 C35 121.8(11) . . ?
C37 C36 H36 119.1 . . ?
C35 C36 H36 119.1 . . ?
C36 C37 C32 116.7(10) . . ?
C36 C37 H37 121.6 . . ?
C32 C37 H37 121.6 . . ?
N8 C38 C39 115.6(8) . . ?
N8 C38 H38A 108.4 . . ?
C39 C38 H38A 108.4 . . ?
N8 C38 H38B 108.4 . . ?
C39 C38 H38B 108.4 . . ?
H38A C38 H38B 107.4 . . ?
C40 C39 C38 114.9(8) . . ?
C40 C39 H39A 108.5 . . ?
C38 C39 H39A 108.5 . . ?
C40 C39 H39B 108.5 . . ?
C38 C39 H39B 108.5 . . ?
H39A C39 H39B 107.5 . . ?
N1 C40 C39 115.7(8) . . ?
N1 C40 H40A 108.4 . . ?
C39 C40 H40A 108.4 . . ?
N1 C40 H40B 108.4 . . ?
C39 C40 H40B 108.4 . . ?
H40A C40 H40B 107.4 . . ?

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
C3 N1 C1 N2 1.0(11) . . . . ?
C40 N1 C1 N2 -179.9(9) . . . . ?
C3 N1 C1 Pt1 -168.9(7) . . . . ?
C40 N1 C1 Pt1 10.2(14) . . . . ?
C2 N2 C1 N1 0.0(11) . . . . ?
C8 N2 C1 N1 175.1(9) . . . . ?
C2 N2 C1 Pt1 169.8(7) . . . . ?
C8 N2 C1 Pt1 -15.2(14) . . . . ?
C1 N2 C2 C7 -174.1(11) . . . . ?
C8 N2 C2 C7 10.8(18) . . . . ?
C1 N2 C2 C3 -1.0(12) . . . . ?
C8 N2 C2 C3 -176.1(9) . . . . ?
C1 N1 C3 C4 174.9(13) . . . . ?
C40 N1 C3 C4 -4.2(19) . . . . ?
C1 N1 C3 C2 -1.6(12) . . . . ?
C40 N1 C3 C2 179.3(9) . . . . ?
N2 C2 C3 C4 -175.5(11) . . . . ?
C7 C2 C3 C4 -1.7(18) . . . . ?
N2 C2 C3 N1 1.5(12) . . . . ?
C7 C2 C3 N1 175.2(10) . . . . ?
N1 C3 C4 C5 -173.3(13) . . . . ?
C2 C3 C4 C5 2.8(19) . . . . ?
C3 C4 C5 C6 0(2) . . . . ?
C4 C5 C6 C7 -3(3) . . . . ?
N2 C2 C7 C6 170.7(12) . . . . ?
C3 C2 C7 C6 -1.5(17) . . . . ?
C5 C6 C7 C2 4(2) . . . . ?
C1 N2 C8 C9 93.4(12) . . . . ?
C2 N2 C8 C9 -92.2(12) . . . . ?
N2 C8 C9 C10 -86.7(12) . . . . ?
C11 N3 C10 C9 -85.8(12) . . . . ?
C13 N3 C10 C9 97.9(12) . . . . ?
C8 C9 C10 N3 86.7(11) . . . . ?
C12 N4 C11 N3 3.9(11) . . . . ?
C18 N4 C11 N3 -175.8(8) . . . . ?
C12 N4 C11 Pt1 -177.5(7) . . . . ?
C18 N4 C11 Pt1 2.8(14) . . . . ?
C13 N3 C11 N4 -3.4(11) . . . . ?
C10 N3 C11 N4 179.8(8) . . . . ?
C13 N3 C11 Pt1 177.9(7) . . . . ?
C10 N3 C11 Pt1 1.1(14) . . . . ?
C11 N4 C12 C17 174.1(11) . . . . ?
C18 N4 C12 C17 -6.2(17) . . . . ?
C11 N4 C12 C13 -2.8(11) . . . . ?
C18 N4 C12 C13 176.8(8) . . . . ?
C11 N3 C13 C12 1.7(11) . . . . ?
C10 N3 C13 C12 178.6(8) . . . . ?
C11 N3 C13 C14 -175.0(11) . . . . ?
C10 N3 C13 C14 1.8(17) . . . . ?
C17 C12 C13 N3 -176.7(10) . . . . ?
N4 C12 C13 N3 0.6(10) . . . . ?
C17 C12 C13 C14 0.5(16) . . . . ?
N4 C12 C13 C14 177.8(9) . . . . ?
N3 C13 C14 C15 176.0(10) . . . . ?
C12 C13 C14 C15 -0.4(16) . . . . ?
C13 C14 C15 C16 0.1(17) . . . . ?
C14 C15 C16 C17 0.1(18) . . . . ?
C13 C12 C17 C16 -0.3(16) . . . . ?
N4 C12 C17 C16 -176.8(10) . . . . ?
C15 C16 C17 C12 -0.1(17) . . . . ?
C11 N4 C18 C19 -83.1(12) . . . . ?
C12 N4 C18 C19 97.3(11) . . . . ?
N4 C18 C19 C20 82.6(11) . . . . ?
C21 N5 C20 C19 88.7(12) . . . . ?
C23 N5 C20 C19 -94.5(11) . . . . ?
C18 C19 C20 N5 -85.7(11) . . . . ?
C23 N5 C21 N6 -1.8(11) . . . . ?
C20 N5 C21 N6 175.4(9) . . . . ?
C23 N5 C21 Pt1 176.6(7) . . . . ?
C20 N5 C21 Pt1 -6.2(14) . . . . ?
C22 N6 C21 N5 1.2(11) . . . . ?
C28 N6 C21 N5 176.1(8) . . . . ?
C22 N6 C21 Pt1 -177.1(7) . . . . ?
C28 N6 C21 Pt1 -2.2(14) . . . . ?
C21 N6 C22 C27 -177.7(13) . . . . ?
C28 N6 C22 C27 7(2) . . . . ?
C21 N6 C22 C23 -0.1(12) . . . . ?
C28 N6 C22 C23 -175.3(9) . . . . ?
C27 C22 C23 C24 -2.3(18) . . . . ?
N6 C22 C23 C24 179.7(11) . . . . ?
C27 C22 C23 N5 177.1(11) . . . . ?
N6 C22 C23 N5 -0.9(12) . . . . ?
C21 N5 C23 C22 1.7(12) . . . . ?
C20 N5 C23 C22 -175.6(9) . . . . ?
C21 N5 C23 C24 -179.0(12) . . . . ?
C20 N5 C23 C24 3.7(18) . . . . ?
C22 C23 C24 C25 0.0(19) . . . . ?
N5 C23 C24 C25 -179.2(12) . . . . ?
C23 C24 C25 C26 -1(2) . . . . ?
C24 C25 C26 C27 4(3) . . . . ?
C25 C26 C27 C22 -6(2) . . . . ?
N6 C22 C27 C26 -177.5(13) . . . . ?
C23 C22 C27 C26 5.2(19) . . . . ?
C21 N6 C28 C29 78.8(12) . . . . ?
C22 N6 C28 C29 -106.8(11) . . . . ?
N6 C28 C29 C30 -87.1(11) . . . . ?
C31 N7 C30 C29 -84.1(13) . . . . ?
C33 N7 C30 C29 97.6(11) . . . . ?
C28 C29 C30 N7 93.5(11) . . . . ?
C32 N8 C31 N7 -1.3(12) . . . . ?
C38 N8 C31 N7 -175.1(8) . . . . ?
C32 N8 C31 Pt1 -176.2(7) . . . . ?
C38 N8 C31 Pt1 10.1(14) . . . . ?
C33 N7 C31 N8 2.1(12) . . . . ?
C30 N7 C31 N8 -176.4(9) . . . . ?
C33 N7 C31 Pt1 177.1(7) . . . . ?
C30 N7 C31 Pt1 -1.4(14) . . . . ?
C31 N8 C32 C37 -178.9(11) . . . . ?
C38 N8 C32 C37 -5.0(17) . . . . ?
C31 N8 C32 C33 0.1(11) . . . . ?
C38 N8 C32 C33 174.0(8) . . . . ?
C31 N7 C33 C34 180.0(11) . . . . ?
C30 N7 C33 C34 -1.5(18) . . . . ?
C31 N7 C33 C32 -1.9(11) . . . . ?
C30 N7 C33 C32 176.6(9) . . . . ?
N8 C32 C33 N7 1.1(10) . . . . ?
C37 C32 C33 N7 -179.7(9) . . . . ?
N8 C32 C33 C34 179.4(9) . . . . ?
C37 C32 C33 C34 -1.4(15) . . . . ?
N7 C33 C34 C35 175.5(11) . . . . ?
C32 C33 C34 C35 -2.4(16) . . . . ?
C33 C34 C35 C36 4.9(17) . . . . ?
C34 C35 C36 C37 -3.7(18) . . . . ?
C35 C36 C37 C32 -0.1(16) . . . . ?
N8 C32 C37 C36 -178.5(10) . . . . ?
C33 C32 C37 C36 2.5(15) . . . . ?
C31 N8 C38 C39 -86.0(12) . . . . ?
C32 N8 C38 C39 101.0(11) . . . . ?
N8 C38 C39 C40 90.5(11) . . . . ?
C1 N1 C40 C39 78.3(13) . . . . ?
C3 N1 C40 C39 -102.7(11) . . . . ?
C38 C39 C40 N1 -92.3(11) . . . . ?

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 368 68 ' '
2 0.500 0.500 0.500 69 9 ' '
3 0.400 0.720 0.580 9 1 ' '
4 0.600 0.280 0.420 8 1 ' '
_platon_squeeze_details          
;
;

_refine_diff_density_max         1.920
_refine_diff_density_min         -3.144
_refine_diff_density_rms         0.189

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 1543855'
_audit_update_record             
;
2017-09-05 deposited with the CCDC.
2017-09-29 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         'C40 H40 N8 Ni, 2(F6 P)'
_chemical_formula_sum            'C40 H40 F12 N8 Ni P2'
_chemical_formula_weight         981.45

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   16.245(3)
_cell_length_b                   14.013(3)
_cell_length_c                   20.618(4)
_cell_angle_alpha                90
_cell_angle_beta                 93.493(4)
_cell_angle_gamma                90
_cell_volume                     4684.8(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1936
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      19.70

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_F_000             2008
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    0.568
_shelx_estimated_absorpt_T_min   0.866
_shelx_estimated_absorpt_T_max   0.900
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6359
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus rotating (TXS)'
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31772
_diffrn_reflns_av_unetI/netI     0.1203
_diffrn_reflns_av_R_equivalents  0.0988
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.551
_diffrn_reflns_theta_max         27.660
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10790
_reflns_number_gt                5191
_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       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0233P)²+1.1340P] 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         10790
_refine_ls_number_parameters     697
_refine_ls_number_restraints     1810
_refine_ls_R_factor_all          0.1457
_refine_ls_R_factor_gt           0.0628
_refine_ls_wR_factor_ref         0.1332
_refine_ls_wR_factor_gt          0.1101
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.118
_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
C1 C 0.2638(2) 0.8168(3) 0.00474(18) 0.0393(9) Uani 1 1 d . . . . .
C2 C 0.2132(2) 0.7584(3) -0.0922(2) 0.0507(10) Uani 1 1 d . . . . .
C3 C 0.2518(2) 0.8434(3) -0.10434(18) 0.0447(10) Uani 1 1 d . . . . .
C4 C 0.2522(3) 0.8818(4) -0.1662(2) 0.0676(13) Uani 1 1 d . . . . .
H4 H 0.2793 0.9385 -0.1744 0.081 Uiso 1 1 calc R U . . .
C5 C 0.2103(3) 0.8312(5) -0.2148(2) 0.0917(18) Uani 1 1 d . . . . .
H5 H 0.2089 0.8544 -0.2571 0.110 Uiso 1 1 calc R U . . .
C6 C 0.1699(3) 0.7466(5) -0.2027(3) 0.0918(18) Uani 1 1 d . . . . .
H6 H 0.1409 0.7157 -0.2368 0.110 Uiso 1 1 calc R U . . .
C7 C 0.1714(3) 0.7070(4) -0.1417(2) 0.0700(13) Uani 1 1 d . . . . .
H7 H 0.1459 0.6491 -0.1339 0.084 Uiso 1 1 calc R U . . .
C8 C 0.1926(2) 0.6576(3) 0.0053(2) 0.0586(12) Uani 1 1 d . . . . .
H8A H 0.1493 0.6292 -0.0229 0.070 Uiso 1 1 calc R U . . .
H8B H 0.1685 0.6757 0.0453 0.070 Uiso 1 1 calc R U . . .
C9 C 0.2587(3) 0.5827(3) 0.0206(2) 0.0668(13) Uani 1 1 d . . . . .
H9A H 0.2338 0.5200 0.0158 0.080 Uiso 1 1 calc R U . . .
H9B H 0.3003 0.5879 -0.0110 0.080 Uiso 1 1 calc R U . . .
C10 C 0.3005(2) 0.5902(3) 0.0878(2) 0.0581(12) Uani 1 1 d . . . . .
H10A H 0.2607 0.6139 0.1171 0.070 Uiso 1 1 calc R U . . .
H10B H 0.3166 0.5267 0.1023 0.070 Uiso 1 1 calc R U . . .
C11 C 0.3737(2) 0.7484(3) 0.09779(17) 0.0413(9) Uani 1 1 d . . . . .
C12 C 0.5055(2) 0.6924(3) 0.10293(18) 0.0487(11) Uani 1 1 d . . . . .
C13 C 0.4532(3) 0.6149(3) 0.09545(19) 0.0524(11) Uani 1 1 d . . . . .
C14 C 0.4825(3) 0.5221(3) 0.0923(2) 0.0701(13) Uani 1 1 d . . . . .
H14 H 0.4471 0.4701 0.0875 0.084 Uiso 1 1 calc R U . . .
C15 C 0.5661(4) 0.5114(4) 0.0967(3) 0.0871(17) Uani 1 1 d . . . . .
H15 H 0.5881 0.4502 0.0948 0.105 Uiso 1 1 calc R U . . .
C16 C 0.6191(3) 0.5877(5) 0.1039(2) 0.0832(17) Uani 1 1 d . . . . .
H16 H 0.6756 0.5765 0.1065 0.100 Uiso 1 1 calc R U . . .
C17 C 0.5907(2) 0.6822(4) 0.1075(2) 0.0665(13) Uani 1 1 d . . . . .
H17 H 0.6264 0.7340 0.1125 0.080 Uiso 1 1 calc R U . . .
C18 C 0.4879(2) 0.8712(3) 0.1081(2) 0.0532(11) Uani 1 1 d . . . . .
H18A H 0.4530 0.9120 0.0801 0.064 Uiso 1 1 calc R U . . .
H18B H 0.5425 0.8713 0.0913 0.064 Uiso 1 1 calc R U . . .
C19 C 0.4941(2) 0.9143(3) 0.17582(19) 0.0504(11) Uani 1 1 d . . . . .
H19A H 0.5098 0.8643 0.2067 0.060 Uiso 1 1 calc R U . . .
H19B H 0.5378 0.9615 0.1778 0.060 Uiso 1 1 calc R U . . .
C20 C 0.4159(2) 0.9612(3) 0.1969(2) 0.0510(11) Uani 1 1 d . . . . .
H20A H 0.4311 1.0083 0.2300 0.061 Uiso 1 1 calc R U . . .
H20B H 0.3901 0.9950 0.1600 0.061 Uiso 1 1 calc R U . . .
C21 C 0.2952(2) 0.8465(2) 0.18779(17) 0.0380(9) Uani 1 1 d . . . . .
C22 C 0.2753(2) 0.8317(3) 0.29535(17) 0.0431(9) Uani 1 1 d . . . . .
C23 C 0.3448(2) 0.8885(3) 0.28949(19) 0.0437(10) Uani 1 1 d . . . . .
C24 C 0.3902(3) 0.9227(3) 0.3425(2) 0.0602(12) Uani 1 1 d . . . . .
H24 H 0.4376 0.9589 0.3384 0.072 Uiso 1 1 calc R U . . .
C25 C 0.3623(3) 0.9008(4) 0.4021(2) 0.0726(14) Uani 1 1 d . . . . .
H25 H 0.3917 0.9223 0.4394 0.087 Uiso 1 1 calc R U . . .
C26 C 0.2908(3) 0.8470(3) 0.4086(2) 0.0691(13) Uani 1 1 d . . . . .
H26 H 0.2729 0.8349 0.4498 0.083 Uiso 1 1 calc R U . . .
C27 C 0.2465(3) 0.8116(3) 0.35484(19) 0.0548(11) Uani 1 1 d . . . . .
H27 H 0.1990 0.7756 0.3588 0.066 Uiso 1 1 calc R U . . .
C28 C 0.1763(2) 0.7436(3) 0.2189(2) 0.0537(11) Uani 1 1 d . . . . .
H28A H 0.1697 0.7039 0.2568 0.064 Uiso 1 1 calc R U . . .
H28B H 0.1883 0.7017 0.1832 0.064 Uiso 1 1 calc R U . . .
C29 C 0.0946(2) 0.7949(3) 0.2016(2) 0.0592(12) Uani 1 1 d . . . . .
H29A H 0.0501 0.7572 0.2177 0.071 Uiso 1 1 calc R U . . .
H29B H 0.0952 0.8558 0.2241 0.071 Uiso 1 1 calc R U . . .
C30 C 0.0767(2) 0.8125(3) 0.1297(2) 0.0556(12) Uani 1 1 d . . . . .
H30A H 0.0988 0.7595 0.1060 0.067 Uiso 1 1 calc R U . . .
H30B H 0.0174 0.8126 0.1208 0.067 Uiso 1 1 calc R U . . .
C31 C 0.1905(2) 0.9179(3) 0.09154(17) 0.0379(9) Uani 1 1 d . . . . .
C32 C 0.1142(2) 1.0504(3) 0.06787(19) 0.0479(10) Uani 1 1 d . . . . .
C33 C 0.0624(2) 0.9812(3) 0.09027(18) 0.0474(10) Uani 1 1 d . . . . .
C34 C -0.0222(2) 0.9985(4) 0.0938(2) 0.0689(14) Uani 1 1 d . . . . .
H34 H -0.0576 0.9529 0.1092 0.083 Uiso 1 1 calc R U . . .
C35 C -0.0497(3) 1.0863(5) 0.0732(3) 0.0870(18) Uani 1 1 d . . . . .
H35 H -0.1056 1.0999 0.0741 0.104 Uiso 1 1 calc R U . . .
C36 C 0.0020(3) 1.1552(4) 0.0512(3) 0.0819(16) Uani 1 1 d . . . . .
H36 H -0.0198 1.2143 0.0389 0.098 Uiso 1 1 calc R U . . .
C37 C 0.0855(3) 1.1391(3) 0.0469(2) 0.0636(13) Uani 1 1 d . . . . .
H37 H 0.1204 1.1849 0.0309 0.076 Uiso 1 1 calc R U . . .
C38 C 0.2658(2) 1.0612(3) 0.05209(18) 0.0444(10) Uani 1 1 d . . . . .
H38A H 0.3130 1.0368 0.0780 0.053 Uiso 1 1 calc R U . . .
H38B H 0.2593 1.1279 0.0633 0.053 Uiso 1 1 calc R U . . .
C39 C 0.2836(2) 1.0546(3) -0.01909(18) 0.0471(10) Uani 1 1 d . . . . .
H39A H 0.3151 1.1102 -0.0306 0.057 Uiso 1 1 calc R U . . .
H39B H 0.2317 1.0559 -0.0450 0.057 Uiso 1 1 calc R U . . .
C40 C 0.3309(2) 0.9655(3) -0.03638(19) 0.0483(10) Uani 1 1 d . . . . .
H40A H 0.3571 0.9775 -0.0766 0.058 Uiso 1 1 calc R U . . .
H40B H 0.3744 0.9551 -0.0028 0.058 Uiso 1 1 calc R U . . .
F1 F 0.55323(15) 0.1544(2) 0.13930(14) 0.0972(9) Uani 1 1 d . . . . .
F2 F 0.41493(17) 0.2524(3) 0.04986(15) 0.1175(12) Uani 1 1 d . . . . .
F3 F 0.41602(15) 0.16599(19) 0.13924(14) 0.0868(8) Uani 1 1 d . . . . .
F4 F 0.49037(19) 0.2973(2) 0.13684(15) 0.1073(10) Uani 1 1 d . . . . .
F5 F 0.55223(17) 0.2405(3) 0.04958(16) 0.1270(13) Uani 1 1 d . . . . .
F6 F 0.47548(18) 0.1085(2) 0.05377(17) 0.1256(12) Uani 1 1 d . . . . .
N1 N 0.28239(17) 0.8776(2) -0.04404(14) 0.0401(8) Uani 1 1 d . . . . .
N2 N 0.22211(17) 0.7434(2) -0.02588(15) 0.0430(8) Uani 1 1 d . . . . .
N3 N 0.37324(18) 0.6517(2) 0.09323(15) 0.0472(8) Uani 1 1 d . . . . .
N4 N 0.45505(17) 0.7734(2) 0.10392(14) 0.0434(8) Uani 1 1 d . . . . .
N5 N 0.35462(17) 0.8964(2) 0.22265(14) 0.0408(8) Uani 1 1 d . . . . .
N6 N 0.24731(17) 0.8071(2) 0.23244(14) 0.0428(8) Uani 1 1 d . . . . .
N7 N 0.10989(17) 0.9012(2) 0.10437(14) 0.0435(8) Uani 1 1 d . . . . .
N8 N 0.19168(16) 1.0089(2) 0.06958(14) 0.0388(7) Uani 1 1 d . . . . .
Ni1 Ni 0.28164(3) 0.83248(3) 0.09595(2) 0.03626(14) Uani 1 1 d . . . . .
P1 P 0.48515(7) 0.20508(9) 0.09453(6) 0.0559(3) Uani 1 1 d . . . . .
P2 P 0.6014(7) 0.1056(9) 0.3783(6) 0.103(3) Uani 0.249(3) 1 d D U P A 1
F7 F 0.6528(8) 0.0673(10) 0.4391(6) 0.100(3) Uani 0.249(3) 1 d D U P A 1
F9 F 0.5917(9) 0.0017(8) 0.3509(8) 0.114(4) Uani 0.249(3) 1 d D U P A 1
F8 F 0.5497(9) 0.1439(11) 0.3168(6) 0.131(4) Uani 0.249(3) 1 d D U P A 1
F10 F 0.5179(8) 0.0949(11) 0.4140(7) 0.117(3) Uani 0.249(3) 1 d D U P A 1
F11 F 0.6081(9) 0.2126(8) 0.4053(7) 0.120(4) Uani 0.249(3) 1 d D U P A 1
F12 F 0.6821(7) 0.1254(10) 0.3421(6) 0.104(3) Uani 0.249(3) 1 d D U P A 1
P2A P 0.5879(6) 0.0955(7) 0.3838(5) 0.090(3) Uani 0.335(3) 1 d D U P B 2
F7A F 0.4910(5) 0.1179(7) 0.3725(5) 0.092(3) Uani 0.335(3) 1 d D U P B 2
F8A F 0.6786(5) 0.0671(9) 0.3958(6) 0.135(3) Uani 0.335(3) 1 d D U P B 2
F9A F 0.5768(7) 0.0257(7) 0.3230(4) 0.108(3) Uani 0.335(3) 1 d D U P B 2
F10A F 0.5612(7) 0.0138(7) 0.4330(5) 0.106(3) Uani 0.335(3) 1 d D U P B 2
F11A F 0.5919(8) 0.1695(8) 0.4431(5) 0.124(3) Uani 0.335(3) 1 d D U P B 2
F12A F 0.6068(8) 0.1800(7) 0.3364(5) 0.120(3) Uani 0.335(3) 1 d D U P B 2
P2B P 0.5986(5) 0.1085(5) 0.3862(4) 0.079(2) Uani 0.416(3) 1 d D U P C 3
F7B F 0.6574(6) 0.0722(7) 0.3334(4) 0.123(3) Uani 0.416(3) 1 d D U P C 3
F8B F 0.5404(5) 0.1477(7) 0.4414(4) 0.116(3) Uani 0.416(3) 1 d D U P C 3
F9B F 0.5206(5) 0.1030(7) 0.3367(5) 0.114(3) Uani 0.416(3) 1 d D U P C 3
F10B F 0.5842(6) 0.0022(6) 0.4072(5) 0.118(3) Uani 0.416(3) 1 d D U P C 3
F11B F 0.6740(5) 0.1203(7) 0.4357(4) 0.110(3) Uani 0.416(3) 1 d D U P C 3
F12B F 0.6080(6) 0.2165(6) 0.3635(5) 0.118(3) Uani 0.416(3) 1 d D U P C 3


_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
C1 N2 1.365(4) . ?
C1 N1 1.366(4) . ?
C1 Ni1 1.898(4) . ?
C2 C3 1.376(5) . ?
C2 N2 1.382(5) . ?
C2 C7 1.392(5) . ?
C3 C4 1.385(5) . ?
C3 N1 1.396(4) . ?
C4 C5 1.374(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.385(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.373(7) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 N2 1.458(5) . ?
C8 C9 1.521(5) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.509(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 N3 1.461(4) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 N3 1.358(4) . ?
C11 N4 1.366(4) . ?
C11 Ni1 1.902(4) . ?
C12 C13 1.381(5) . ?
C12 C17 1.390(5) . ?
C12 N4 1.401(4) . ?
C13 C14 1.388(5) . ?
C13 N3 1.396(5) . ?
C14 C15 1.364(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.375(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.404(6) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 N4 1.472(4) . ?
C18 C19 1.519(5) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.517(5) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 N5 1.470(4) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 N6 1.359(4) . ?
C21 N5 1.361(4) . ?
C21 Ni1 1.903(4) . ?
C22 C27 1.368(5) . ?
C22 N6 1.392(4) . ?
C22 C23 1.393(5) . ?
C23 C24 1.368(5) . ?
C23 N5 1.401(4) . ?
C24 C25 1.370(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.397(6) . ?
C25 H25 0.9300 . ?
C26 C27 1.376(5) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 N6 1.469(4) . ?
C28 C29 1.532(5) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.514(5) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 N7 1.465(5) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 N8 1.354(4) . ?
C31 N7 1.372(4) . ?
C31 Ni1 1.901(4) . ?
C32 C33 1.382(5) . ?
C32 N8 1.386(4) . ?
C32 C37 1.386(5) . ?
C33 N7 1.381(5) . ?
C33 C34 1.402(5) . ?
C34 C35 1.367(7) . ?
C34 H34 0.9300 . ?
C35 C36 1.374(7) . ?
C35 H35 0.9300 . ?
C36 C37 1.385(6) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C38 N8 1.473(4) . ?
C38 C39 1.516(5) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 C40 1.519(5) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 N1 1.466(4) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
F1 P1 1.567(3) . ?
F2 P1 1.569(3) . ?
F3 P1 1.593(3) . ?
F4 P1 1.558(3) . ?
F5 P1 1.554(3) . ?
F6 P1 1.596(3) . ?
P2 F7 1.559(11) . ?
P2 F9 1.567(11) . ?
P2 F8 1.572(11) . ?
P2 F12 1.573(11) . ?
P2 F10 1.589(11) . ?
P2 F11 1.600(11) . ?
P2A F8A 1.532(10) . ?
P2A F12A 1.577(10) . ?
P2A F9A 1.591(10) . ?
P2A F11A 1.602(10) . ?
P2A F10A 1.607(10) . ?
P2A F7A 1.608(10) . ?
P2B F11B 1.555(8) . ?
P2B F10B 1.572(9) . ?
P2B F7B 1.576(9) . ?
P2B F9B 1.578(9) . ?
P2B F12B 1.593(9) . ?
P2B F8B 1.619(9) . ?

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
N2 C1 N1 104.8(3) . . ?
N2 C1 Ni1 126.0(3) . . ?
N1 C1 Ni1 129.0(3) . . ?
C3 C2 N2 106.9(3) . . ?
C3 C2 C7 121.4(4) . . ?
N2 C2 C7 131.5(4) . . ?
C2 C3 C4 122.1(4) . . ?
C2 C3 N1 106.0(3) . . ?
C4 C3 N1 131.8(4) . . ?
C5 C4 C3 116.2(5) . . ?
C5 C4 H4 121.9 . . ?
C3 C4 H4 121.9 . . ?
C4 C5 C6 121.9(5) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C7 C6 C5 122.0(5) . . ?
C7 C6 H6 119.0 . . ?
C5 C6 H6 119.0 . . ?
C6 C7 C2 116.3(5) . . ?
C6 C7 H7 121.8 . . ?
C2 C7 H7 121.8 . . ?
N2 C8 C9 114.4(3) . . ?
N2 C8 H8A 108.7 . . ?
C9 C8 H8A 108.7 . . ?
N2 C8 H8B 108.7 . . ?
C9 C8 H8B 108.7 . . ?
H8A C8 H8B 107.6 . . ?
C10 C9 C8 114.6(4) . . ?
C10 C9 H9A 108.6 . . ?
C8 C9 H9A 108.6 . . ?
C10 C9 H9B 108.6 . . ?
C8 C9 H9B 108.6 . . ?
H9A C9 H9B 107.6 . . ?
N3 C10 C9 115.3(3) . . ?
N3 C10 H10A 108.4 . . ?
C9 C10 H10A 108.4 . . ?
N3 C10 H10B 108.4 . . ?
C9 C10 H10B 108.4 . . ?
H10A C10 H10B 107.5 . . ?
N3 C11 N4 105.3(3) . . ?
N3 C11 Ni1 128.0(3) . . ?
N4 C11 Ni1 126.7(3) . . ?
C13 C12 C17 122.0(4) . . ?
C13 C12 N4 106.4(3) . . ?
C17 C12 N4 131.6(4) . . ?
C12 C13 C14 122.1(4) . . ?
C12 C13 N3 106.1(4) . . ?
C14 C13 N3 131.7(4) . . ?
C15 C14 C13 116.3(5) . . ?
C15 C14 H14 121.9 . . ?
C13 C14 H14 121.9 . . ?
C14 C15 C16 122.3(5) . . ?
C14 C15 H15 118.8 . . ?
C16 C15 H15 118.8 . . ?
C15 C16 C17 122.3(5) . . ?
C15 C16 H16 118.9 . . ?
C17 C16 H16 118.9 . . ?
C12 C17 C16 115.0(5) . . ?
C12 C17 H17 122.5 . . ?
C16 C17 H17 122.5 . . ?
N4 C18 C19 115.3(3) . . ?
N4 C18 H18A 108.5 . . ?
C19 C18 H18A 108.5 . . ?
N4 C18 H18B 108.5 . . ?
C19 C18 H18B 108.5 . . ?
H18A C18 H18B 107.5 . . ?
C20 C19 C18 115.3(3) . . ?
C20 C19 H19A 108.5 . . ?
C18 C19 H19A 108.5 . . ?
C20 C19 H19B 108.5 . . ?
C18 C19 H19B 108.5 . . ?
H19A C19 H19B 107.5 . . ?
N5 C20 C19 115.6(3) . . ?
N5 C20 H20A 108.4 . . ?
C19 C20 H20A 108.4 . . ?
N5 C20 H20B 108.4 . . ?
C19 C20 H20B 108.4 . . ?
H20A C20 H20B 107.4 . . ?
N6 C21 N5 105.6(3) . . ?
N6 C21 Ni1 126.6(3) . . ?
N5 C21 Ni1 127.9(3) . . ?
C27 C22 N6 132.4(4) . . ?
C27 C22 C23 121.2(4) . . ?
N6 C22 C23 106.3(3) . . ?
C24 C23 C22 122.1(4) . . ?
C24 C23 N5 132.1(4) . . ?
C22 C23 N5 105.8(3) . . ?
C23 C24 C25 116.6(4) . . ?
C23 C24 H24 121.7 . . ?
C25 C24 H24 121.7 . . ?
C24 C25 C26 121.9(4) . . ?
C24 C25 H25 119.1 . . ?
C26 C25 H25 119.1 . . ?
C27 C26 C25 121.0(4) . . ?
C27 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C22 C27 C26 117.2(4) . . ?
C22 C27 H27 121.4 . . ?
C26 C27 H27 121.4 . . ?
N6 C28 C29 114.8(3) . . ?
N6 C28 H28A 108.6 . . ?
C29 C28 H28A 108.6 . . ?
N6 C28 H28B 108.6 . . ?
C29 C28 H28B 108.6 . . ?
H28A C28 H28B 107.6 . . ?
C30 C29 C28 114.6(3) . . ?
C30 C29 H29A 108.6 . . ?
C28 C29 H29A 108.6 . . ?
C30 C29 H29B 108.6 . . ?
C28 C29 H29B 108.6 . . ?
H29A C29 H29B 107.6 . . ?
N7 C30 C29 115.8(3) . . ?
N7 C30 H30A 108.3 . . ?
C29 C30 H30A 108.3 . . ?
N7 C30 H30B 108.3 . . ?
C29 C30 H30B 108.3 . . ?
H30A C30 H30B 107.4 . . ?
N8 C31 N7 104.9(3) . . ?
N8 C31 Ni1 125.6(3) . . ?
N7 C31 Ni1 129.3(3) . . ?
C33 C32 N8 105.5(3) . . ?
C33 C32 C37 122.3(4) . . ?
N8 C32 C37 132.2(4) . . ?
N7 C33 C32 107.2(3) . . ?
N7 C33 C34 131.8(4) . . ?
C32 C33 C34 120.9(4) . . ?
C35 C34 C33 116.3(5) . . ?
C35 C34 H34 121.9 . . ?
C33 C34 H34 121.9 . . ?
C34 C35 C36 122.7(5) . . ?
C34 C35 H35 118.7 . . ?
C36 C35 H35 118.7 . . ?
C35 C36 C37 121.8(5) . . ?
C35 C36 H36 119.1 . . ?
C37 C36 H36 119.1 . . ?
C36 C37 C32 116.0(5) . . ?
C36 C37 H37 122.0 . . ?
C32 C37 H37 122.0 . . ?
N8 C38 C39 114.4(3) . . ?
N8 C38 H38A 108.7 . . ?
C39 C38 H38A 108.7 . . ?
N8 C38 H38B 108.7 . . ?
C39 C38 H38B 108.7 . . ?
H38A C38 H38B 107.6 . . ?
C38 C39 C40 114.0(3) . . ?
C38 C39 H39A 108.7 . . ?
C40 C39 H39A 108.7 . . ?
C38 C39 H39B 108.7 . . ?
C40 C39 H39B 108.7 . . ?
H39A C39 H39B 107.6 . . ?
N1 C40 C39 116.0(3) . . ?
N1 C40 H40A 108.3 . . ?
C39 C40 H40A 108.3 . . ?
N1 C40 H40B 108.3 . . ?
C39 C40 H40B 108.3 . . ?
H40A C40 H40B 107.4 . . ?
C1 N1 C3 111.0(3) . . ?
C1 N1 C40 125.9(3) . . ?
C3 N1 C40 123.0(3) . . ?
C1 N2 C2 111.2(3) . . ?
C1 N2 C8 125.8(3) . . ?
C2 N2 C8 123.0(3) . . ?
C11 N3 C13 111.4(3) . . ?
C11 N3 C10 126.5(3) . . ?
C13 N3 C10 122.1(3) . . ?
C11 N4 C12 110.7(3) . . ?
C11 N4 C18 126.2(3) . . ?
C12 N4 C18 123.0(3) . . ?
C21 N5 C23 111.1(3) . . ?
C21 N5 C20 126.9(3) . . ?
C23 N5 C20 121.6(3) . . ?
C21 N6 C22 111.3(3) . . ?
C21 N6 C28 126.4(3) . . ?
C22 N6 C28 122.3(3) . . ?
C31 N7 C33 110.5(3) . . ?
C31 N7 C30 126.1(3) . . ?
C33 N7 C30 123.4(3) . . ?
C31 N8 C32 111.9(3) . . ?
C31 N8 C38 125.4(3) . . ?
C32 N8 C38 122.6(3) . . ?
C1 Ni1 C31 87.36(14) . . ?
C1 Ni1 C11 91.18(15) . . ?
C31 Ni1 C11 178.22(16) . . ?
C1 Ni1 C21 177.72(15) . . ?
C31 Ni1 C21 91.43(15) . . ?
C11 Ni1 C21 90.07(15) . . ?
F5 P1 F4 93.0(2) . . ?
F5 P1 F1 90.04(17) . . ?
F4 P1 F1 91.91(18) . . ?
F5 P1 F2 91.49(18) . . ?
F4 P1 F2 89.48(19) . . ?
F1 P1 F2 177.87(19) . . ?
F5 P1 F3 178.3(2) . . ?
F4 P1 F3 88.69(16) . . ?
F1 P1 F3 90.02(16) . . ?
F2 P1 F3 88.40(16) . . ?
F5 P1 F6 90.4(2) . . ?
F4 P1 F6 176.56(19) . . ?
F1 P1 F6 88.24(18) . . ?
F2 P1 F6 90.27(19) . . ?
F3 P1 F6 87.87(18) . . ?
F7 P2 F9 90.3(7) . . ?
F7 P2 F8 179.7(11) . . ?
F9 P2 F8 89.4(7) . . ?
F7 P2 F12 91.2(7) . . ?
F9 P2 F12 93.5(8) . . ?
F8 P2 F12 88.6(7) . . ?
F7 P2 F10 91.5(8) . . ?
F9 P2 F10 90.5(7) . . ?
F8 P2 F10 88.7(7) . . ?
F12 P2 F10 175.2(9) . . ?
F7 P2 F11 91.2(7) . . ?
F9 P2 F11 178.0(10) . . ?
F8 P2 F11 89.0(7) . . ?
F12 P2 F11 87.6(7) . . ?
F10 P2 F11 88.3(7) . . ?
F8A P2A F12A 94.3(7) . . ?
F8A P2A F9A 91.6(7) . . ?
F12A P2A F9A 89.5(7) . . ?
F8A P2A F11A 92.9(7) . . ?
F12A P2A F11A 89.3(6) . . ?
F9A P2A F11A 175.3(8) . . ?
F8A P2A F10A 90.4(7) . . ?
F12A P2A F10A 175.1(8) . . ?
F9A P2A F10A 92.1(6) . . ?
F11A P2A F10A 88.8(7) . . ?
F8A P2A F7A 176.0(8) . . ?
F12A P2A F7A 89.4(7) . . ?
F9A P2A F7A 86.7(6) . . ?
F11A P2A F7A 88.8(6) . . ?
F10A P2A F7A 86.0(6) . . ?
F11B P2B F10B 92.5(5) . . ?
F11B P2B F7B 90.0(5) . . ?
F10B P2B F7B 89.4(5) . . ?
F11B P2B F9B 176.6(6) . . ?
F10B P2B F9B 90.3(6) . . ?
F7B P2B F9B 92.0(6) . . ?
F11B P2B F12B 90.3(6) . . ?
F10B P2B F12B 176.9(7) . . ?
F7B P2B F12B 91.8(6) . . ?
F9B P2B F12B 86.8(5) . . ?
F11B P2B F8B 88.5(5) . . ?
F10B P2B F8B 91.5(6) . . ?
F7B P2B F8B 178.3(7) . . ?
F9B P2B F8B 89.5(5) . . ?
F12B P2B F8B 87.4(5) . . ?

_refine_diff_density_max         0.332
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.063



####################################################################### 
# 
# 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_8
_database_code_depnum_ccdc_archive 'CCDC 1543857'
_audit_update_record             
;
2017-09-05 deposited with the CCDC.
2017-09-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H48 F12 N8 Ni P2'
_chemical_formula_weight         1037.55

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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                   12.7750(11)
_cell_length_b                   14.4409(13)
_cell_length_c                   16.4321(14)
_cell_angle_alpha                78.288(3)
_cell_angle_beta                 71.501(3)
_cell_angle_gamma                63.7750(10)
_cell_volume                     2571.9(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    190(2)
_cell_measurement_reflns_used    1229
_cell_measurement_theta_min      2.60
_cell_measurement_theta_max      16.96

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_F_000             1068
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    0.521
_shelx_estimated_absorpt_T_min   0.894
_shelx_estimated_absorpt_T_max   0.955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8940
_exptl_absorpt_correction_T_max  0.9546
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      190(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19591
_diffrn_reflns_av_unetI/netI     0.1507
_diffrn_reflns_av_R_equivalents  0.0856
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.576
_diffrn_reflns_theta_max         25.018
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.968
_reflns_number_total             9027
_reflns_number_gt                4077
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.1147P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9027
_refine_ls_number_parameters     623
_refine_ls_number_restraints     231
_refine_ls_R_factor_all          0.1678
_refine_ls_R_factor_gt           0.0829
_refine_ls_wR_factor_ref         0.2590
_refine_ls_wR_factor_gt          0.2113
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.68812(7) 0.21925(6) 0.27152(5) 0.0330(3) Uani 1 1 d . . . . .
F1 F 0.1976(5) 0.1281(6) 0.4222(5) 0.139(3) Uani 1 1 d . . . . .
F2 F 0.4348(6) -0.0710(4) 0.3604(4) 0.108(2) Uani 1 1 d . . . . .
F3 F 0.2692(6) 0.0251(6) 0.3149(5) 0.132(2) Uani 1 1 d . . . . .
F4 F 0.3777(5) 0.0992(4) 0.3327(3) 0.0867(16) Uani 1 1 d . . . . .
F5 F 0.3609(6) 0.0348(5) 0.4680(4) 0.119(2) Uani 1 1 d . . . . .
F6 F 0.2602(8) -0.0480(6) 0.4507(5) 0.163(3) Uani 1 1 d . . . . .
F7 F 0.0662(18) 0.3282(13) 0.8252(11) 0.172(4) Uani 0.444(7) 1 d D U P A 1
F8 F 0.062(2) 0.5524(13) 0.7723(13) 0.228(5) Uani 0.444(7) 1 d D U P A 1
F9 F 0.091(2) 0.4373(16) 0.8834(10) 0.166(3) Uani 0.444(7) 1 d D U P A 1
F10 F -0.0733(14) 0.4949(16) 0.8427(13) 0.204(4) Uani 0.444(7) 1 d D U P A 1
F11 F 0.0267(19) 0.4449(18) 0.7110(11) 0.194(4) Uani 0.444(7) 1 d D U P A 1
F12 F 0.2036(13) 0.3924(15) 0.7535(15) 0.203(5) Uani 0.444(7) 1 d D U P A 1
F7' F -0.0336(13) 0.5209(11) 0.7395(10) 0.172(4) Uani 0.556(7) 1 d D . P A 2
F8' F 0.1718(14) 0.3551(14) 0.8279(12) 0.228(5) Uani 0.556(7) 1 d D . P A 2
F9' F 0.1275(14) 0.5121(12) 0.7710(10) 0.166(3) Uani 0.556(7) 1 d D . P A 2
F10' F 0.1487(15) 0.3933(13) 0.6967(9) 0.204(4) Uani 0.556(7) 1 d D . P A 2
F11' F 0.0173(15) 0.3553(12) 0.7933(10) 0.194(4) Uani 0.556(7) 1 d D . P A 2
F12' F -0.0220(16) 0.4713(14) 0.8760(9) 0.203(5) Uani 0.556(7) 1 d D . P A 2
N1 N 0.9045(5) 0.0593(4) 0.3248(3) 0.0380(13) Uani 1 1 d . U . . .
N2 N 0.7789(5) -0.0027(4) 0.3241(3) 0.0410(14) Uani 1 1 d . . . . .
N3 N 0.7036(5) 0.1302(4) 0.1176(4) 0.0409(14) Uani 1 1 d . . . . .
N4 N 0.8530(5) 0.1750(4) 0.0958(3) 0.0388(13) Uani 1 1 d . U . . .
N5 N 0.6019(5) 0.4267(4) 0.1784(4) 0.0436(15) Uani 1 1 d . . . . .
N6 N 0.4577(5) 0.3761(5) 0.2408(4) 0.0465(15) Uani 1 1 d . . . . .
N7 N 0.5424(5) 0.2591(4) 0.4545(4) 0.0404(14) Uani 1 1 d . . . . .
N8 N 0.6738(5) 0.3263(4) 0.4111(3) 0.0370(13) Uani 1 1 d . . . . .
P1 P 0.3130(2) 0.0288(2) 0.39207(17) 0.0700(7) Uani 1 1 d . . . . .
P2 P 0.0646(5) 0.4397(4) 0.7900(3) 0.1589(19) Uani 1 1 d D U . . .
C1 C 0.7978(6) 0.0848(5) 0.3111(4) 0.0343(16) Uani 1 1 d . . . . .
C2 C 0.8848(7) -0.0888(5) 0.3431(4) 0.0436(16) Uani 1 1 d . U . . .
C3 C 0.9603(6) -0.0475(6) 0.3445(4) 0.0434(16) Uani 1 1 d . U . . .
C4 C 1.0746(8) -0.1098(7) 0.3571(5) 0.066(2) Uani 1 1 d . . . . .
H4 H 1.1280 -0.0823 0.3573 0.079 Uiso 1 1 calc R U . . .
C5 C 1.1035(9) -0.2125(8) 0.3688(6) 0.080(3) Uani 1 1 d . U . . .
H5 H 1.1782 -0.2564 0.3789 0.096 Uiso 1 1 calc R U . . .
C6 C 1.0259(9) -0.2563(7) 0.3664(6) 0.081(3) Uani 1 1 d . U . . .
H6 H 1.0505 -0.3278 0.3721 0.098 Uiso 1 1 calc R U . . .
C7 C 0.9114(9) -0.1908(6) 0.3554(5) 0.063(2) Uani 1 1 d . . . . .
H7 H 0.8559 -0.2166 0.3564 0.076 Uiso 1 1 calc R U . . .
C8 C 0.6830(7) -0.0172(6) 0.3110(5) 0.0505(19) Uani 1 1 d . . . . .
H8A H 0.6145 0.0491 0.3119 0.061 Uiso 1 1 calc R U . . .
H8B H 0.6586 -0.0620 0.3584 0.061 Uiso 1 1 calc R U . . .
C9 C 0.7153(7) -0.0651(6) 0.2252(5) 0.056(2) Uani 1 1 d . . . . .
H9A H 0.7237 -0.1363 0.2374 0.067 Uiso 1 1 calc R U . . .
H9B H 0.7923 -0.0655 0.1898 0.067 Uiso 1 1 calc R U . . .
C10 C 0.6174(7) -0.0041(6) 0.1743(5) 0.058(2) Uani 1 1 d . . . . .
H10A H 0.6430 -0.0357 0.1207 0.070 Uiso 1 1 calc R U . . .
H10B H 0.5426 -0.0101 0.2076 0.070 Uiso 1 1 calc R U . . .
C11 C 0.5932(7) 0.1098(6) 0.1544(5) 0.055(2) Uani 1 1 d . . . . .
H11A H 0.5432 0.1393 0.1142 0.066 Uiso 1 1 calc R U . . .
H11B H 0.5479 0.1451 0.2069 0.066 Uiso 1 1 calc R U . . .
C12 C 0.7490(6) 0.1729(5) 0.1557(4) 0.0397(16) Uani 1 1 d . U . . .
C13 C 0.8657(7) 0.1373(5) 0.0197(4) 0.0464(19) Uani 1 1 d . . . . .
C14 C 0.7718(7) 0.1084(5) 0.0342(4) 0.0432(18) Uani 1 1 d . . . . .
C15 C 0.7604(8) 0.0651(6) -0.0298(5) 0.059(2) Uani 1 1 d . . . . .
H15 H 0.6981 0.0441 -0.0202 0.071 Uiso 1 1 calc R U . . .
C16 C 0.8449(9) 0.0550(6) -0.1067(5) 0.070(3) Uani 1 1 d . . . . .
H16 H 0.8390 0.0274 -0.1507 0.084 Uiso 1 1 calc R U . . .
C17 C 0.9418(9) 0.0852(7) -0.1220(5) 0.070(3) Uani 1 1 d . . . . .
H17 H 0.9974 0.0778 -0.1755 0.084 Uiso 1 1 calc R U . . .
C18 C 0.9536(7) 0.1253(6) -0.0580(5) 0.054(2) Uani 1 1 d . . . . .
H18 H 1.0177 0.1436 -0.0664 0.065 Uiso 1 1 calc R U . . .
C19 C 0.9239(7) 0.2233(6) 0.1031(5) 0.056(2) Uani 1 1 d . . . . .
H19A H 1.0080 0.1749 0.0895 0.068 Uiso 1 1 calc R U . . .
H19B H 0.9015 0.2394 0.1624 0.068 Uiso 1 1 calc R U . . .
C20 C 0.9118(8) 0.3217(6) 0.0454(5) 0.062(2) Uani 1 1 d . . . . .
H20A H 0.9558 0.3540 0.0593 0.075 Uiso 1 1 calc R U . . .
H20B H 0.9486 0.3041 -0.0139 0.075 Uiso 1 1 calc R U . . .
C21 C 0.7835(8) 0.3980(6) 0.0538(5) 0.060(2) Uani 1 1 d . . . . .
H21A H 0.7398 0.3673 0.0376 0.072 Uiso 1 1 calc R U . . .
H21B H 0.7818 0.4586 0.0148 0.072 Uiso 1 1 calc R U . . .
C22 C 0.7212(7) 0.4308(6) 0.1455(5) 0.055(2) Uani 1 1 d . . . . .
H22A H 0.7721 0.3858 0.1829 0.066 Uiso 1 1 calc R U . . .
H22B H 0.7120 0.5008 0.1471 0.066 Uiso 1 1 calc R U . . .
C23 C 0.5785(6) 0.3452(5) 0.2292(4) 0.0397(17) Uani 1 1 d . . . . .
C24 C 0.4065(8) 0.4729(6) 0.1991(5) 0.055(2) Uani 1 1 d . . . . .
C25 C 0.4968(8) 0.5040(6) 0.1593(5) 0.058(2) Uani 1 1 d . . . . .
C26 C 0.4781(11) 0.5984(7) 0.1116(6) 0.086(3) Uani 1 1 d . . . . .
H26 H 0.5405 0.6195 0.0834 0.103 Uiso 1 1 calc R U . . .
C27 C 0.3571(14) 0.6600(9) 0.1093(9) 0.116(5) Uani 1 1 d . U . . .
H27 H 0.3375 0.7251 0.0798 0.139 Uiso 1 1 calc R U . . .
C28 C 0.2715(13) 0.6268(9) 0.1482(9) 0.115(4) Uani 1 1 d . U . . .
H28 H 0.1939 0.6696 0.1427 0.138 Uiso 1 1 calc R U . . .
C29 C 0.2869(9) 0.5339(8) 0.1966(6) 0.084(3) Uani 1 1 d . . . . .
H29 H 0.2237 0.5139 0.2248 0.101 Uiso 1 1 calc R U . . .
C30 C 0.3871(7) 0.3201(6) 0.2982(5) 0.055(2) Uani 1 1 d . . . . .
H30A H 0.4398 0.2474 0.3045 0.066 Uiso 1 1 calc R U . . .
H30B H 0.3255 0.3255 0.2728 0.066 Uiso 1 1 calc R U . . .
C31 C 0.3266(7) 0.3634(6) 0.3874(5) 0.059(2) Uani 1 1 d . . . . .
H31A H 0.3632 0.4070 0.3935 0.071 Uiso 1 1 calc R U . . .
H31B H 0.2417 0.4063 0.3915 0.071 Uiso 1 1 calc R U . . .
C32 C 0.3377(7) 0.2800(6) 0.4595(5) 0.063(2) Uani 1 1 d . . . . .
H32A H 0.2939 0.2410 0.4562 0.075 Uiso 1 1 calc R U . . .
H32B H 0.2991 0.3122 0.5137 0.075 Uiso 1 1 calc R U . . .
C33 C 0.4658(7) 0.2056(6) 0.4594(5) 0.054(2) Uani 1 1 d . . . . .
H33A H 0.4651 0.1597 0.5115 0.065 Uiso 1 1 calc R U . . .
H33B H 0.5000 0.1635 0.4107 0.065 Uiso 1 1 calc R U . . .
C34 C 0.6299(6) 0.2702(4) 0.3851(4) 0.0336(16) Uani 1 1 d . . . . .
C35 C 0.6118(6) 0.3517(5) 0.4966(4) 0.0380(16) Uani 1 1 d . . . . .
C36 C 0.5307(7) 0.3088(5) 0.5233(4) 0.0423(18) Uani 1 1 d . . . . .
C37 C 0.4524(8) 0.3178(6) 0.6066(5) 0.060(2) Uani 1 1 d . . . . .
H37 H 0.3942 0.2907 0.6243 0.072 Uiso 1 1 calc R U . . .
C38 C 0.4689(8) 0.3703(7) 0.6601(5) 0.065(2) Uani 1 1 d . . . . .
H38 H 0.4254 0.3732 0.7176 0.078 Uiso 1 1 calc R U . . .
C39 C 0.5474(9) 0.4180(7) 0.6308(5) 0.074(3) Uani 1 1 d . . . . .
H39 H 0.5498 0.4578 0.6677 0.089 Uiso 1 1 calc R U . . .
C40 C 0.6226(7) 0.4093(6) 0.5491(5) 0.058(2) Uani 1 1 d . . . . .
H40 H 0.6774 0.4401 0.5302 0.069 Uiso 1 1 calc R U . . .
C41 C 0.7753(7) 0.3512(6) 0.3658(5) 0.052(2) Uani 1 1 d . . . . .
H41A H 0.7516 0.4246 0.3681 0.062 Uiso 1 1 calc R U . . .
H41B H 0.7974 0.3378 0.3058 0.062 Uiso 1 1 calc R U . . .
C42 C 0.8856(6) 0.2906(6) 0.4014(5) 0.0502(19) Uani 1 1 d . U . . .
H42A H 0.9536 0.3041 0.3631 0.060 Uiso 1 1 calc R U . . .
H42B H 0.8694 0.3143 0.4570 0.060 Uiso 1 1 calc R U . . .
C43 C 0.9184(7) 0.1762(6) 0.4110(5) 0.0497(18) Uani 1 1 d . U . . .
H43A H 0.8493 0.1630 0.4474 0.060 Uiso 1 1 calc R U . . .
H43B H 0.9835 0.1418 0.4394 0.060 Uiso 1 1 calc R U . . .
C44 C 0.9580(6) 0.1303(5) 0.3247(4) 0.0456(18) Uani 1 1 d . . . . .
H44A H 0.9364 0.1863 0.2810 0.055 Uiso 1 1 calc R U . . .
H44B H 1.0453 0.0936 0.3091 0.055 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 C23 1.899(7) . ?
Ni1 C34 1.941(7) . ?
Ni1 C12 1.947(7) . ?
Ni1 C1 1.954(6) . ?
F1 P1 1.560(7) . ?
F2 P1 1.606(6) . ?
F3 P1 1.557(6) . ?
F4 P1 1.581(5) . ?
F5 P1 1.587(6) . ?
F6 P1 1.558(6) . ?
F7 P2 1.590(14) . ?
F8 P2 1.583(16) . ?
F9 P2 1.663(13) . ?
F10 P2 1.600(14) . ?
F11 P2 1.500(14) . ?
F12 P2 1.549(14) . ?
F7' P2 1.613(13) . ?
F8' P2 1.584(13) . ?
F9' P2 1.513(11) . ?
F10' P2 1.640(12) . ?
F11' P2 1.567(12) . ?
F12' P2 1.501(12) . ?
N1 C1 1.327(8) . ?
N1 C3 1.401(8) . ?
N1 C44 1.462(8) . ?
N2 C1 1.351(8) . ?
N2 C8 1.417(8) . ?
N2 C2 1.448(9) . ?
N3 C12 1.346(8) . ?
N3 C14 1.382(8) . ?
N3 C11 1.482(9) . ?
N4 C12 1.388(8) . ?
N4 C13 1.398(9) . ?
N4 C19 1.409(9) . ?
N5 C23 1.387(8) . ?
N5 C25 1.395(9) . ?
N5 C22 1.471(9) . ?
N6 C23 1.362(8) . ?
N6 C24 1.393(9) . ?
N6 C30 1.467(9) . ?
N7 C34 1.360(8) . ?
N7 C36 1.394(8) . ?
N7 C33 1.468(8) . ?
N8 C34 1.360(8) . ?
N8 C35 1.408(8) . ?
N8 C41 1.434(8) . ?
C2 C7 1.345(9) . ?
C2 C3 1.347(10) . ?
C3 C4 1.393(10) . ?
C4 C5 1.348(11) . ?
C4 H4 0.9300 . ?
C5 C6 1.404(13) . ?
C5 H5 0.9300 . ?
C6 C7 1.394(12) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.553(10) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.558(10) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.519(10) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C13 C14 1.375(10) . ?
C13 C18 1.390(10) . ?
C14 C15 1.401(10) . ?
C15 C16 1.361(11) . ?
C15 H15 0.9300 . ?
C16 C17 1.422(12) . ?
C16 H16 0.9300 . ?
C17 C18 1.373(11) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.514(10) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.497(11) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.523(10) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C24 C25 1.350(11) . ?
C24 C29 1.396(11) . ?
C25 C26 1.388(11) . ?
C26 C27 1.411(15) . ?
C26 H26 0.9300 . ?
C27 C28 1.316(16) . ?
C27 H27 0.9300 . ?
C28 C29 1.379(14) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 C31 1.536(10) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.500(11) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.509(10) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C35 C36 1.347(9) . ?
C35 C40 1.388(10) . ?
C36 C37 1.407(10) . ?
C37 C38 1.385(11) . ?
C37 H37 0.9300 . ?
C38 C39 1.373(11) . ?
C38 H38 0.9300 . ?
C39 C40 1.372(11) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
C41 C42 1.522(10) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 C43 1.501(9) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 C44 1.529(9) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?

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
C23 Ni1 C34 90.8(3) . . ?
C23 Ni1 C12 88.1(3) . . ?
C34 Ni1 C12 177.5(3) . . ?
C23 Ni1 C1 176.2(3) . . ?
C34 Ni1 C1 91.9(3) . . ?
C12 Ni1 C1 89.3(3) . . ?
C1 N1 C3 110.9(6) . . ?
C1 N1 C44 126.6(6) . . ?
C3 N1 C44 122.4(5) . . ?
C1 N2 C8 128.9(6) . . ?
C1 N2 C2 108.5(6) . . ?
C8 N2 C2 122.1(6) . . ?
C12 N3 C14 111.5(6) . . ?
C12 N3 C11 127.4(6) . . ?
C14 N3 C11 121.1(6) . . ?
C12 N4 C13 109.2(6) . . ?
C12 N4 C19 126.2(6) . . ?
C13 N4 C19 123.7(6) . . ?
C23 N5 C25 110.8(7) . . ?
C23 N5 C22 125.4(6) . . ?
C25 N5 C22 123.8(6) . . ?
C23 N6 C24 111.9(6) . . ?
C23 N6 C30 124.2(6) . . ?
C24 N6 C30 123.5(6) . . ?
C34 N7 C36 110.8(6) . . ?
C34 N7 C33 126.7(6) . . ?
C36 N7 C33 122.5(6) . . ?
C34 N8 C35 110.4(5) . . ?
C34 N8 C41 128.2(6) . . ?
C35 N8 C41 121.2(5) . . ?
F3 P1 F6 92.9(4) . . ?
F3 P1 F1 91.7(4) . . ?
F6 P1 F1 95.0(5) . . ?
F3 P1 F4 89.1(4) . . ?
F6 P1 F4 175.0(4) . . ?
F1 P1 F4 89.4(3) . . ?
F3 P1 F5 177.6(4) . . ?
F6 P1 F5 89.5(4) . . ?
F1 P1 F5 88.6(4) . . ?
F4 P1 F5 88.5(3) . . ?
F3 P1 F2 89.4(4) . . ?
F6 P1 F2 86.9(4) . . ?
F1 P1 F2 177.8(4) . . ?
F4 P1 F2 88.6(3) . . ?
F5 P1 F2 90.2(4) . . ?
F12' P2 F9' 101.7(10) . . ?
F11 P2 F12 99.8(10) . . ?
F12' P2 F11' 89.3(8) . . ?
F9' P2 F11' 168.9(9) . . ?
F11 P2 F8 95.0(9) . . ?
F12 P2 F8 90.5(8) . . ?
F12' P2 F8' 95.2(8) . . ?
F9' P2 F8' 88.5(8) . . ?
F11' P2 F8' 89.6(8) . . ?
F11 P2 F7 94.8(8) . . ?
F12 P2 F7 91.0(9) . . ?
F8 P2 F7 169.6(10) . . ?
F11 P2 F10 91.1(9) . . ?
F12 P2 F10 168.6(11) . . ?
F8 P2 F10 85.1(9) . . ?
F7 P2 F10 91.5(8) . . ?
F12' P2 F7' 92.1(8) . . ?
F9' P2 F7' 90.5(7) . . ?
F11' P2 F7' 90.0(7) . . ?
F8' P2 F7' 172.7(9) . . ?
F12' P2 F10' 171.0(9) . . ?
F9' P2 F10' 87.2(7) . . ?
F11' P2 F10' 81.7(7) . . ?
F8' P2 F10' 85.8(8) . . ?
F7' P2 F10' 86.9(7) . . ?
F11 P2 F9 173.8(10) . . ?
F12 P2 F9 86.3(12) . . ?
F8 P2 F9 85.8(8) . . ?
F7 P2 F9 84.0(7) . . ?
F10 P2 F9 82.9(8) . . ?
N1 C1 N2 107.4(6) . . ?
N1 C1 Ni1 128.6(5) . . ?
N2 C1 Ni1 123.9(5) . . ?
C7 C2 C3 123.6(8) . . ?
C7 C2 N2 130.4(8) . . ?
C3 C2 N2 105.9(6) . . ?
C2 C3 C4 121.2(8) . . ?
C2 C3 N1 107.2(6) . . ?
C4 C3 N1 131.4(8) . . ?
C5 C4 C3 116.1(9) . . ?
C5 C4 H4 122.0 . . ?
C3 C4 H4 122.0 . . ?
C4 C5 C6 123.1(8) . . ?
C4 C5 H5 118.4 . . ?
C6 C5 H5 118.4 . . ?
C7 C6 C5 118.8(9) . . ?
C7 C6 H6 120.6 . . ?
C5 C6 H6 120.6 . . ?
C2 C7 C6 117.1(9) . . ?
C2 C7 H7 121.5 . . ?
C6 C7 H7 121.5 . . ?
N2 C8 C9 113.8(6) . . ?
N2 C8 H8A 108.8 . . ?
C9 C8 H8A 108.8 . . ?
N2 C8 H8B 108.8 . . ?
C9 C8 H8B 108.8 . . ?
H8A C8 H8B 107.7 . . ?
C8 C9 C10 112.1(6) . . ?
C8 C9 H9A 109.2 . . ?
C10 C9 H9A 109.2 . . ?
C8 C9 H9B 109.2 . . ?
C10 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
C11 C10 C9 113.8(6) . . ?
C11 C10 H10A 108.8 . . ?
C9 C10 H10A 108.8 . . ?
C11 C10 H10B 108.8 . . ?
C9 C10 H10B 108.8 . . ?
H10A C10 H10B 107.7 . . ?
N3 C11 C10 114.2(6) . . ?
N3 C11 H11A 108.7 . . ?
C10 C11 H11A 108.7 . . ?
N3 C11 H11B 108.7 . . ?
C10 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
N3 C12 N4 105.6(6) . . ?
N3 C12 Ni1 128.5(5) . . ?
N4 C12 Ni1 125.8(5) . . ?
C14 C13 C18 122.4(7) . . ?
C14 C13 N4 107.0(6) . . ?
C18 C13 N4 130.6(8) . . ?
C13 C14 N3 106.6(6) . . ?
C13 C14 C15 121.0(7) . . ?
N3 C14 C15 132.4(7) . . ?
C16 C15 C14 116.9(8) . . ?
C16 C15 H15 121.5 . . ?
C14 C15 H15 121.5 . . ?
C15 C16 C17 122.2(8) . . ?
C15 C16 H16 118.9 . . ?
C17 C16 H16 118.9 . . ?
C18 C17 C16 120.3(8) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C13 117.2(8) . . ?
C17 C18 H18 121.4 . . ?
C13 C18 H18 121.4 . . ?
N4 C19 C20 114.4(6) . . ?
N4 C19 H19A 108.7 . . ?
C20 C19 H19A 108.7 . . ?
N4 C19 H19B 108.7 . . ?
C20 C19 H19B 108.7 . . ?
H19A C19 H19B 107.6 . . ?
C21 C20 C19 113.3(7) . . ?
C21 C20 H20A 108.9 . . ?
C19 C20 H20A 108.9 . . ?
C21 C20 H20B 108.9 . . ?
C19 C20 H20B 108.9 . . ?
H20A C20 H20B 107.7 . . ?
C20 C21 C22 111.5(7) . . ?
C20 C21 H21A 109.3 . . ?
C22 C21 H21A 109.3 . . ?
C20 C21 H21B 109.3 . . ?
C22 C21 H21B 109.3 . . ?
H21A C21 H21B 108.0 . . ?
N5 C22 C21 112.9(6) . . ?
N5 C22 H22A 109.0 . . ?
C21 C22 H22A 109.0 . . ?
N5 C22 H22B 109.0 . . ?
C21 C22 H22B 109.0 . . ?
H22A C22 H22B 107.8 . . ?
N6 C23 N5 103.5(6) . . ?
N6 C23 Ni1 127.8(5) . . ?
N5 C23 Ni1 128.7(5) . . ?
C25 C24 N6 106.7(7) . . ?
C25 C24 C29 122.5(9) . . ?
N6 C24 C29 130.7(9) . . ?
C24 C25 C26 122.5(9) . . ?
C24 C25 N5 107.0(7) . . ?
C26 C25 N5 130.4(10) . . ?
C25 C26 C27 114.8(11) . . ?
C25 C26 H26 122.6 . . ?
C27 C26 H26 122.6 . . ?
C28 C27 C26 121.0(11) . . ?
C28 C27 H27 119.5 . . ?
C26 C27 H27 119.5 . . ?
C27 C28 C29 125.6(12) . . ?
C27 C28 H28 117.2 . . ?
C29 C28 H28 117.2 . . ?
C28 C29 C24 113.5(11) . . ?
C28 C29 H29 123.2 . . ?
C24 C29 H29 123.2 . . ?
N6 C30 C31 111.6(6) . . ?
N6 C30 H30A 109.3 . . ?
C31 C30 H30A 109.3 . . ?
N6 C30 H30B 109.3 . . ?
C31 C30 H30B 109.3 . . ?
H30A C30 H30B 108.0 . . ?
C32 C31 C30 112.7(6) . . ?
C32 C31 H31A 109.0 . . ?
C30 C31 H31A 109.0 . . ?
C32 C31 H31B 109.0 . . ?
C30 C31 H31B 109.0 . . ?
H31A C31 H31B 107.8 . . ?
C31 C32 C33 114.6(6) . . ?
C31 C32 H32A 108.6 . . ?
C33 C32 H32A 108.6 . . ?
C31 C32 H32B 108.6 . . ?
C33 C32 H32B 108.6 . . ?
H32A C32 H32B 107.6 . . ?
N7 C33 C32 112.4(6) . . ?
N7 C33 H33A 109.1 . . ?
C32 C33 H33A 109.1 . . ?
N7 C33 H33B 109.1 . . ?
C32 C33 H33B 109.1 . . ?
H33A C33 H33B 107.9 . . ?
N7 C34 N8 105.1(6) . . ?
N7 C34 Ni1 130.4(5) . . ?
N8 C34 Ni1 124.5(5) . . ?
C36 C35 C40 122.2(7) . . ?
C36 C35 N8 106.6(6) . . ?
C40 C35 N8 131.2(7) . . ?
C35 C36 N7 107.1(6) . . ?
C35 C36 C37 122.6(7) . . ?
N7 C36 C37 130.3(7) . . ?
C38 C37 C36 114.7(8) . . ?
C38 C37 H37 122.7 . . ?
C36 C37 H37 122.7 . . ?
C39 C38 C37 122.0(8) . . ?
C39 C38 H38 119.0 . . ?
C37 C38 H38 119.0 . . ?
C40 C39 C38 122.4(9) . . ?
C40 C39 H39 118.8 . . ?
C38 C39 H39 118.8 . . ?
C39 C40 C35 115.8(8) . . ?
C39 C40 H40 122.1 . . ?
C35 C40 H40 122.1 . . ?
N8 C41 C42 113.8(6) . . ?
N8 C41 H41A 108.8 . . ?
C42 C41 H41A 108.8 . . ?
N8 C41 H41B 108.8 . . ?
C42 C41 H41B 108.8 . . ?
H41A C41 H41B 107.7 . . ?
C43 C42 C41 112.2(6) . . ?
C43 C42 H42A 109.2 . . ?
C41 C42 H42A 109.2 . . ?
C43 C42 H42B 109.2 . . ?
C41 C42 H42B 109.2 . . ?
H42A C42 H42B 107.9 . . ?
C42 C43 C44 112.6(6) . . ?
C42 C43 H43A 109.1 . . ?
C44 C43 H43A 109.1 . . ?
C42 C43 H43B 109.1 . . ?
C44 C43 H43B 109.1 . . ?
H43A C43 H43B 107.8 . . ?
N1 C44 C43 113.9(6) . . ?
N1 C44 H44A 108.8 . . ?
C43 C44 H44A 108.8 . . ?
N1 C44 H44B 108.8 . . ?
C43 C44 H44B 108.8 . . ?
H44A C44 H44B 107.7 . . ?

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
C3 N1 C1 N2 2.1(7) . . . . ?
C44 N1 C1 N2 -174.9(6) . . . . ?
C3 N1 C1 Ni1 -173.9(5) . . . . ?
C44 N1 C1 Ni1 9.1(10) . . . . ?
C8 N2 C1 N1 -174.6(6) . . . . ?
C2 N2 C1 N1 -3.0(7) . . . . ?
C8 N2 C1 Ni1 1.6(9) . . . . ?
C2 N2 C1 Ni1 173.3(4) . . . . ?
C1 N2 C2 C7 -175.5(7) . . . . ?
C8 N2 C2 C7 -3.1(11) . . . . ?
C1 N2 C2 C3 2.8(7) . . . . ?
C8 N2 C2 C3 175.2(6) . . . . ?
C7 C2 C3 C4 1.6(11) . . . . ?
N2 C2 C3 C4 -176.8(6) . . . . ?
C7 C2 C3 N1 176.9(6) . . . . ?
N2 C2 C3 N1 -1.5(7) . . . . ?
C1 N1 C3 C2 -0.3(7) . . . . ?
C44 N1 C3 C2 176.9(6) . . . . ?
C1 N1 C3 C4 174.4(7) . . . . ?
C44 N1 C3 C4 -8.5(11) . . . . ?
C2 C3 C4 C5 -0.9(11) . . . . ?
N1 C3 C4 C5 -175.0(7) . . . . ?
C3 C4 C5 C6 1.7(13) . . . . ?
C4 C5 C6 C7 -3.0(14) . . . . ?
C3 C2 C7 C6 -2.8(11) . . . . ?
N2 C2 C7 C6 175.2(7) . . . . ?
C5 C6 C7 C2 3.4(12) . . . . ?
C1 N2 C8 C9 99.7(8) . . . . ?
C2 N2 C8 C9 -71.0(8) . . . . ?
N2 C8 C9 C10 -131.4(7) . . . . ?
C8 C9 C10 C11 56.8(9) . . . . ?
C12 N3 C11 C10 -109.9(7) . . . . ?
C14 N3 C11 C10 72.2(8) . . . . ?
C9 C10 C11 N3 48.1(9) . . . . ?
C14 N3 C12 N4 -2.3(7) . . . . ?
C11 N3 C12 N4 179.7(6) . . . . ?
C14 N3 C12 Ni1 179.4(5) . . . . ?
C11 N3 C12 Ni1 1.4(10) . . . . ?
C13 N4 C12 N3 2.7(7) . . . . ?
C19 N4 C12 N3 172.4(6) . . . . ?
C13 N4 C12 Ni1 -178.9(5) . . . . ?
C19 N4 C12 Ni1 -9.2(9) . . . . ?
C12 N4 C13 C14 -2.2(7) . . . . ?
C19 N4 C13 C14 -172.2(6) . . . . ?
C12 N4 C13 C18 179.4(7) . . . . ?
C19 N4 C13 C18 9.4(11) . . . . ?
C18 C13 C14 N3 179.4(6) . . . . ?
N4 C13 C14 N3 0.8(7) . . . . ?
C18 C13 C14 C15 -0.1(11) . . . . ?
N4 C13 C14 C15 -178.6(6) . . . . ?
C12 N3 C14 C13 1.0(8) . . . . ?
C11 N3 C14 C13 179.2(6) . . . . ?
C12 N3 C14 C15 -179.7(7) . . . . ?
C11 N3 C14 C15 -1.5(11) . . . . ?
C13 C14 C15 C16 -1.2(11) . . . . ?
N3 C14 C15 C16 179.5(7) . . . . ?
C14 C15 C16 C17 0.9(12) . . . . ?
C15 C16 C17 C18 0.6(13) . . . . ?
C16 C17 C18 C13 -1.9(11) . . . . ?
C14 C13 C18 C17 1.6(11) . . . . ?
N4 C13 C18 C17 179.8(7) . . . . ?
C12 N4 C19 C20 -106.8(8) . . . . ?
C13 N4 C19 C20 61.4(9) . . . . ?
N4 C19 C20 C21 52.0(10) . . . . ?
C19 C20 C21 C22 59.9(9) . . . . ?
C23 N5 C22 C21 96.4(8) . . . . ?
C25 N5 C22 C21 -80.7(9) . . . . ?
C20 C21 C22 N5 -132.1(7) . . . . ?
C24 N6 C23 N5 0.2(8) . . . . ?
C30 N6 C23 N5 -173.2(6) . . . . ?
C24 N6 C23 Ni1 -179.1(5) . . . . ?
C30 N6 C23 Ni1 7.5(10) . . . . ?
C25 N5 C23 N6 -0.9(7) . . . . ?
C22 N5 C23 N6 -178.4(6) . . . . ?
C25 N5 C23 Ni1 178.4(5) . . . . ?
C22 N5 C23 Ni1 0.9(10) . . . . ?
C34 Ni1 C23 N6 -77.7(6) . . . . ?
C12 Ni1 C23 N6 104.5(6) . . . . ?
C34 Ni1 C23 N5 103.3(6) . . . . ?
C12 Ni1 C23 N5 -74.5(6) . . . . ?
C23 N6 C24 C25 0.6(8) . . . . ?
C30 N6 C24 C25 174.0(6) . . . . ?
C23 N6 C24 C29 -177.6(8) . . . . ?
C30 N6 C24 C29 -4.2(13) . . . . ?
N6 C24 C25 C26 -179.5(7) . . . . ?
C29 C24 C25 C26 -1.1(13) . . . . ?
N6 C24 C25 N5 -1.1(8) . . . . ?
C29 C24 C25 N5 177.3(7) . . . . ?
C23 N5 C25 C24 1.2(8) . . . . ?
C22 N5 C25 C24 178.8(6) . . . . ?
C23 N5 C25 C26 179.5(8) . . . . ?
C22 N5 C25 C26 -3.0(12) . . . . ?
C24 C25 C26 C27 1.1(13) . . . . ?
N5 C25 C26 C27 -176.9(9) . . . . ?
C25 C26 C27 C28 -1.7(17) . . . . ?
C26 C27 C28 C29 2(2) . . . . ?
C27 C28 C29 C24 -2.2(18) . . . . ?
C25 C24 C29 C28 1.5(13) . . . . ?
N6 C24 C29 C28 179.4(9) . . . . ?
C23 N6 C30 C31 94.7(8) . . . . ?
C24 N6 C30 C31 -78.0(9) . . . . ?
N6 C30 C31 C32 -136.1(7) . . . . ?
C30 C31 C32 C33 57.3(9) . . . . ?
C34 N7 C33 C32 -106.5(8) . . . . ?
C36 N7 C33 C32 71.7(9) . . . . ?
C31 C32 C33 N7 52.0(9) . . . . ?
C36 N7 C34 N8 0.6(7) . . . . ?
C33 N7 C34 N8 179.0(6) . . . . ?
C36 N7 C34 Ni1 179.9(5) . . . . ?
C33 N7 C34 Ni1 -1.7(10) . . . . ?
C35 N8 C34 N7 -1.1(7) . . . . ?
C41 N8 C34 N7 173.3(6) . . . . ?
C35 N8 C34 Ni1 179.6(4) . . . . ?
C41 N8 C34 Ni1 -6.1(9) . . . . ?
C34 N8 C35 C36 1.2(7) . . . . ?
C41 N8 C35 C36 -173.7(6) . . . . ?
C34 N8 C35 C40 -178.2(7) . . . . ?
C41 N8 C35 C40 7.0(11) . . . . ?
C40 C35 C36 N7 178.7(6) . . . . ?
N8 C35 C36 N7 -0.7(7) . . . . ?
C40 C35 C36 C37 -0.9(11) . . . . ?
N8 C35 C36 C37 179.6(6) . . . . ?
C34 N7 C36 C35 0.1(7) . . . . ?
C33 N7 C36 C35 -178.4(6) . . . . ?
C34 N7 C36 C37 179.7(7) . . . . ?
C33 N7 C36 C37 1.2(11) . . . . ?
C35 C36 C37 C38 -2.7(11) . . . . ?
N7 C36 C37 C38 177.7(7) . . . . ?
C36 C37 C38 C39 6.1(12) . . . . ?
C37 C38 C39 C40 -6.0(14) . . . . ?
C38 C39 C40 C35 2.0(13) . . . . ?
C36 C35 C40 C39 1.4(11) . . . . ?
N8 C35 C40 C39 -179.3(7) . . . . ?
C34 N8 C41 C42 -106.3(8) . . . . ?
C35 N8 C41 C42 67.5(8) . . . . ?
N8 C41 C42 C43 50.9(9) . . . . ?
C41 C42 C43 C44 64.7(8) . . . . ?
C1 N1 C44 C43 85.4(8) . . . . ?
C3 N1 C44 C43 -91.3(7) . . . . ?
C42 C43 C44 N1 -134.9(6) . . . . ?

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.500 76 8 ' '
2 0.500 0.000 0.000 413 86 ' '
_platon_squeeze_details          
;
;

_refine_diff_density_max         0.554
_refine_diff_density_min         -0.584
_refine_diff_density_rms         0.120

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_13
_database_code_depnum_ccdc_archive 'CCDC 1543862'
_audit_update_record             
;
2017-09-05 deposited with the CCDC.
2017-09-29 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         'C42 H44 N8 Pt, 2(F6 P)'
_chemical_formula_sum            'C42 H44 F12 N8 P2 Pt'
_chemical_formula_weight         1145.88

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 '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                   13.4115(8)
_cell_length_b                   14.8836(8)
_cell_length_c                   15.8680(8)
_cell_angle_alpha                92.478(2)
_cell_angle_beta                 112.811(2)
_cell_angle_gamma                116.6420(10)
_cell_volume                     2517.5(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    7847
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      26.60

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_F_000             1136
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.280
_exptl_absorpt_coefficient_mu    2.932
_shelx_estimated_absorpt_T_min   0.445
_shelx_estimated_absorpt_T_max   0.494
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6161
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus rotating (TXS)'
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22124
_diffrn_reflns_av_unetI/netI     0.0892
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.410
_diffrn_reflns_theta_max         27.590
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             11545
_reflns_number_gt                9415
_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       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0397P)²+1.6185P] 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         11545
_refine_ls_number_parameters     650
_refine_ls_number_restraints     786
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0480
_refine_ls_wR_factor_ref         0.0995
_refine_ls_wR_factor_gt          0.0940
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.9199(5) 0.7741(4) 0.6115(3) 0.0159(11) Uani 1 1 d . . . . .
C2 C 0.9877(5) 0.8578(4) 0.5124(4) 0.0202(12) Uani 1 1 d . . . . .
C3 C 0.8592(5) 0.8138(4) 0.4717(4) 0.0208(12) Uani 1 1 d . . . . .
C4 C 0.7925(6) 0.8235(4) 0.3843(4) 0.0295(14) Uani 1 1 d . . . . .
H4 H 0.7057 0.7928 0.3566 0.035 Uiso 1 1 calc R U . . .
C5 C 0.8608(6) 0.8811(4) 0.3402(4) 0.0310(14) Uani 1 1 d . . . . .
H5 H 0.8195 0.8900 0.2816 0.037 Uiso 1 1 calc R U . . .
C6 C 0.9904(6) 0.9258(4) 0.3820(4) 0.0314(14) Uani 1 1 d . . . . .
H6 H 1.0337 0.9635 0.3502 0.038 Uiso 1 1 calc R U . . .
C7 C 1.0568(6) 0.9161(4) 0.4691(4) 0.0292(14) Uani 1 1 d . . . . .
H7 H 1.1436 0.9472 0.4972 0.035 Uiso 1 1 calc R U . . .
C8 C 1.1526(5) 0.8623(4) 0.6630(4) 0.0209(12) Uani 1 1 d . . . . .
H8A H 1.1584 0.8527 0.7245 0.025 Uiso 1 1 calc R U . . .
H8B H 1.2066 0.9357 0.6712 0.025 Uiso 1 1 calc R U . . .
C9 C 1.1994(5) 0.8003(4) 0.6277(4) 0.0240(12) Uani 1 1 d . . . . .
H9A H 1.2846 0.8231 0.6741 0.029 Uiso 1 1 calc R U . . .
H9B H 1.2013 0.8153 0.5693 0.029 Uiso 1 1 calc R U . . .
C10 C 1.1196(5) 0.6834(4) 0.6100(4) 0.0210(11) Uani 1 1 d . . . . .
H10A H 1.1504 0.6485 0.5828 0.025 Uiso 1 1 calc R U . . .
H10B H 1.0340 0.6605 0.5644 0.025 Uiso 1 1 calc R U . . .
C11 C 1.1207(5) 0.6520(4) 0.7006(4) 0.0195(11) Uani 1 1 d . . . . .
H11A H 1.1802 0.6281 0.7250 0.023 Uiso 1 1 calc R U . . .
H11B H 1.1482 0.7125 0.7481 0.023 Uiso 1 1 calc R U . . .
C12 C 0.9056(5) 0.5865(4) 0.6828(3) 0.0180(11) Uani 1 1 d . . . . .
C13 C 0.8281(5) 0.4131(4) 0.6372(3) 0.0183(11) Uani 1 1 d . . . . .
C14 C 0.9533(5) 0.4629(4) 0.6561(3) 0.0192(11) Uani 1 1 d . . . . .
C15 C 1.0139(6) 0.4096(4) 0.6521(4) 0.0269(13) Uani 1 1 d . . . . .
H15 H 1.0977 0.4434 0.6650 0.032 Uiso 1 1 calc R U . . .
C16 C 0.9399(7) 0.3013(4) 0.6274(4) 0.0350(16) Uani 1 1 d . . . . .
H16 H 0.9755 0.2611 0.6237 0.042 Uiso 1 1 calc R U . . .
C17 C 0.8145(6) 0.2515(4) 0.6083(4) 0.0338(16) Uani 1 1 d . . . . .
H17 H 0.7691 0.1791 0.5923 0.041 Uiso 1 1 calc R U . . .
C18 C 0.7557(6) 0.3051(4) 0.6121(4) 0.0258(13) Uani 1 1 d . . . . .
H18 H 0.6717 0.2712 0.5987 0.031 Uiso 1 1 calc R U . . .
C19 C 0.6781(5) 0.4699(4) 0.6394(4) 0.0218(12) Uani 1 1 d . . . . .
H19A H 0.6155 0.4067 0.5887 0.026 Uiso 1 1 calc R U . . .
H19B H 0.6670 0.5265 0.6184 0.026 Uiso 1 1 calc R U . . .
C20 C 0.6542(5) 0.4575(4) 0.7266(4) 0.0222(12) Uani 1 1 d . . . . .
H20A H 0.5646 0.4156 0.7049 0.027 Uiso 1 1 calc R U . . .
H20B H 0.6921 0.4192 0.7601 0.027 Uiso 1 1 calc R U . . .
C21 C 0.7039(5) 0.5585(4) 0.7962(4) 0.0221(12) Uani 1 1 d . . . . .
H21A H 0.6910 0.6071 0.7609 0.026 Uiso 1 1 calc R U . . .
H21B H 0.6555 0.5443 0.8313 0.026 Uiso 1 1 calc R U . . .
C22 C 0.9334(5) 0.6762(4) 0.8505(3) 0.0164(11) Uani 1 1 d . . . . .
C23 C 1.0083(5) 0.6409(4) 0.9910(3) 0.0190(11) Uani 1 1 d . . . . .
C24 C 0.8790(5) 0.5843(4) 0.9500(3) 0.0194(11) Uani 1 1 d . . . . .
C25 C 0.8143(6) 0.5196(4) 0.9940(4) 0.0262(13) Uani 1 1 d . . . . .
H25 H 0.7272 0.4824 0.9668 0.031 Uiso 1 1 calc R U . . .
C26 C 0.8883(6) 0.5146(4) 1.0805(4) 0.0322(15) Uani 1 1 d . . . . .
H26 H 0.8495 0.4717 1.1122 0.039 Uiso 1 1 calc R U . . .
C27 C 1.0188(6) 0.5709(4) 1.1226(4) 0.0302(14) Uani 1 1 d . . . . .
H27 H 1.0640 0.5654 1.1817 0.036 Uiso 1 1 calc R U . . .
C28 C 1.0834(5) 0.6353(4) 1.0784(4) 0.0231(12) Uani 1 1 d . . . . .
H28 H 1.1704 0.6720 1.1053 0.028 Uiso 1 1 calc R U . . .
C29 C 1.1692(5) 0.7689(4) 0.9484(4) 0.0221(12) Uani 1 1 d . . . . .
H29A H 1.1712 0.7820 0.8896 0.027 Uiso 1 1 calc R U . . .
H29B H 1.2193 0.7365 0.9737 0.027 Uiso 1 1 calc R U . . .
C30 C 1.2274(5) 0.8727(4) 1.0188(4) 0.0228(12) Uani 1 1 d . . . . .
H30A H 1.2322 0.8599 1.0793 0.027 Uiso 1 1 calc R U . . .
H30B H 1.3123 0.9172 1.0283 0.027 Uiso 1 1 calc R U . . .
C31 C 1.1550(5) 0.9300(4) 0.9873(4) 0.0255(13) Uani 1 1 d . . . . .
H31A H 1.0699 0.8853 0.9774 0.031 Uiso 1 1 calc R U . . .
H31B H 1.1934 0.9917 1.0377 0.031 Uiso 1 1 calc R U . . .
C32 C 1.1511(5) 0.9622(4) 0.8973(3) 0.0192(11) Uani 1 1 d . . . . .
H32A H 1.2157 1.0345 0.9140 0.023 Uiso 1 1 calc R U . . .
H32B H 1.1697 0.9205 0.8639 0.023 Uiso 1 1 calc R U . . .
C33 C 0.9280(5) 0.8580(4) 0.7730(3) 0.0179(11) Uani 1 1 d . . . . .
C34 C 0.8720(5) 0.9807(4) 0.7725(3) 0.0194(11) Uani 1 1 d . . . . .
C35 C 0.9979(5) 1.0264(4) 0.8352(4) 0.0200(12) Uani 1 1 d . . . . .
C36 C 1.0706(6) 1.1332(4) 0.8818(4) 0.0270(13) Uani 1 1 d . . . . .
H36 H 1.1552 1.1646 0.9244 0.032 Uiso 1 1 calc R U . . .
C37 C 1.0086(6) 1.1887(4) 0.8604(4) 0.0305(14) Uani 1 1 d . . . . .
H37 H 1.0530 1.2598 0.8891 0.037 Uiso 1 1 calc R U . . .
C38 C 0.8806(6) 1.1409(4) 0.7968(4) 0.0288(13) Uani 1 1 d . . . . .
H38 H 0.8432 1.1817 0.7844 0.035 Uiso 1 1 calc R U . . .
C39 C 0.8083(5) 1.0358(4) 0.7522(4) 0.0248(12) Uani 1 1 d . . . . .
H39 H 0.7231 1.0039 0.7113 0.030 Uiso 1 1 calc R U . . .
C40 C 0.7002(4) 0.7984(4) 0.6714(3) 0.0195(11) Uani 1 1 d . . . . .
H40A H 0.6467 0.8168 0.6857 0.023 Uiso 1 1 calc R U . . .
H40B H 0.6838 0.7313 0.6841 0.023 Uiso 1 1 calc R U . . .
C41 C 0.6628(5) 0.7863(4) 0.5662(3) 0.0211(12) Uani 1 1 d . . . . .
H41A H 0.7052 0.8547 0.5568 0.025 Uiso 1 1 calc R U . . .
H41B H 0.5734 0.7601 0.5325 0.025 Uiso 1 1 calc R U . . .
C42 C 0.6924(5) 0.7139(4) 0.5221(4) 0.0225(12) Uani 1 1 d . . . . .
H42A H 0.6768 0.6552 0.5497 0.027 Uiso 1 1 calc R U . . .
H42B H 0.6357 0.6871 0.4547 0.027 Uiso 1 1 calc R U . . .
F1 F 0.4946(3) 0.3696(3) 0.2661(2) 0.0426(9) Uani 1 1 d . . . . .
F2 F 0.7411(4) 0.5235(3) 0.4555(3) 0.0576(12) Uani 1 1 d . . . . .
F3 F 0.5332(4) 0.4548(3) 0.4053(3) 0.0494(10) Uani 1 1 d . . . . .
F4 F 0.6244(4) 0.5443(3) 0.3199(3) 0.0540(11) Uani 1 1 d . . . . .
F5 F 0.7006(4) 0.4369(3) 0.3159(3) 0.0574(11) Uani 1 1 d . . . . .
F6 F 0.6093(4) 0.3497(3) 0.4026(3) 0.0573(12) Uani 1 1 d . . . . .
N1 N 0.8205(4) 0.7638(3) 0.5353(3) 0.0208(10) Uani 1 1 d . . . . .
N2 N 1.0229(4) 0.8318(3) 0.5986(3) 0.0182(10) Uani 1 1 d . . . . .
N3 N 0.9969(4) 0.5694(3) 0.6844(3) 0.0167(9) Uani 1 1 d . . . . .
N4 N 0.8024(4) 0.4909(3) 0.6556(3) 0.0172(9) Uani 1 1 d . . . . .
N5 N 0.8365(4) 0.6077(3) 0.8636(3) 0.0173(9) Uani 1 1 d . . . . .
N6 N 1.0391(4) 0.6965(3) 0.9286(3) 0.0161(9) Uani 1 1 d . . . . .
N7 N 1.0299(4) 0.9501(3) 0.8338(3) 0.0166(9) Uani 1 1 d . . . . .
N8 N 0.8323(4) 0.8766(3) 0.7366(3) 0.0191(9) Uani 1 1 d . . . . .
P1 P 0.61885(14) 0.44694(12) 0.36127(11) 0.0301(4) Uani 1 1 d . . . . .
Pt1 Pt 0.92237(2) 0.72418(2) 0.73029(2) 0.01342(6) Uani 1 1 d . . . . .
P2 P 0.50267(19) 0.89496(18) 0.3094(2) 0.0420(7) Uani 0.851(5) 1 d D U P A 1
F7 F 0.5074(4) 0.8038(3) 0.3562(3) 0.0477(13) Uani 0.851(5) 1 d D U P A 1
F8 F 0.4976(4) 0.9855(4) 0.2594(4) 0.0678(17) Uani 0.851(5) 1 d D U P A 1
F9 F 0.6283(4) 0.9796(4) 0.3999(3) 0.0592(15) Uani 0.851(5) 1 d D U P A 1
F10 F 0.5854(5) 0.8864(4) 0.2611(4) 0.0631(15) Uani 0.851(5) 1 d D U P A 1
F11 F 0.3783(4) 0.8092(4) 0.2163(4) 0.080(2) Uani 0.851(5) 1 d D U P A 1
F12 F 0.4201(4) 0.9043(4) 0.3551(4) 0.0656(16) Uani 0.851(5) 1 d D U P A 1
P2' P 0.5018(13) 0.8619(11) 0.2563(12) 0.071(4) Uani 0.149(5) 1 d D U P A 2
F7' F 0.508(2) 0.7751(16) 0.3105(17) 0.075(6) Uani 0.149(5) 1 d D U P A 2
F8' F 0.494(2) 0.9487(15) 0.2027(17) 0.073(6) Uani 0.149(5) 1 d D U P A 2
F9' F 0.592(2) 0.9495(17) 0.3566(14) 0.076(5) Uani 0.149(5) 1 d D U P A 2
F10' F 0.6223(19) 0.881(2) 0.2440(19) 0.076(6) Uani 0.149(5) 1 d D U P A 2
F11' F 0.414(2) 0.7743(15) 0.1564(14) 0.087(6) Uani 0.149(5) 1 d D U P A 2
F12' F 0.3810(18) 0.843(2) 0.269(2) 0.076(5) Uani 0.149(5) 1 d D 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
C1 N1 1.347(6) . ?
C1 N2 1.364(6) . ?
C1 Pt1 2.050(5) . ?
C2 C3 1.379(8) . ?
C2 C7 1.381(7) . ?
C2 N2 1.397(6) . ?
C3 C4 1.384(7) . ?
C3 N1 1.402(6) . ?
C4 C5 1.382(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.391(9) . ?
C5 H5 0.9300 . ?
C6 C7 1.380(8) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 N2 1.466(7) . ?
C8 C9 1.518(7) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.519(7) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.527(7) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 N3 1.464(6) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 N3 1.349(7) . ?
C12 N4 1.358(6) . ?
C12 Pt1 2.035(5) . ?
C13 C18 1.389(6) . ?
C13 C14 1.390(7) . ?
C13 N4 1.398(6) . ?
C14 C15 1.380(8) . ?
C14 N3 1.401(6) . ?
C15 C16 1.394(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.392(9) . ?
C16 H16 0.9300 . ?
C17 C18 1.363(8) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 N4 1.461(7) . ?
C19 C20 1.537(7) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.521(7) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 N5 1.461(6) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 N5 1.346(6) . ?
C22 N6 1.362(6) . ?
C22 Pt1 2.041(5) . ?
C23 C24 1.381(7) . ?
C23 N6 1.385(6) . ?
C23 C28 1.395(7) . ?
C24 N5 1.392(6) . ?
C24 C25 1.395(7) . ?
C25 C26 1.375(8) . ?
C25 H25 0.9300 . ?
C26 C27 1.394(9) . ?
C26 H26 0.9300 . ?
C27 C28 1.395(8) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 N6 1.472(6) . ?
C29 C30 1.529(7) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.524(7) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.516(7) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 N7 1.464(6) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 N8 1.349(7) . ?
C33 N7 1.364(6) . ?
C33 Pt1 2.034(5) . ?
C34 C35 1.383(7) . ?
C34 C39 1.395(7) . ?
C34 N8 1.398(6) . ?
C35 N7 1.384(6) . ?
C35 C36 1.404(7) . ?
C36 C37 1.382(8) . ?
C36 H36 0.9300 . ?
C37 C38 1.403(8) . ?
C37 H37 0.9300 . ?
C38 C39 1.378(7) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C40 N8 1.480(6) . ?
C40 C41 1.522(7) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 C42 1.530(7) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 N1 1.453(7) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
F1 P1 1.600(4) . ?
F2 P1 1.580(4) . ?
F3 P1 1.599(4) . ?
F4 P1 1.600(4) . ?
F5 P1 1.578(4) . ?
F6 P1 1.588(4) . ?
P2 F7 1.588(4) . ?
P2 F12 1.589(5) . ?
P2 F9 1.598(5) . ?
P2 F8 1.608(4) . ?
P2 F11 1.616(5) . ?
P2 F10 1.617(5) . ?
P2' F7' 1.597(12) . ?
P2' F8' 1.598(12) . ?
P2' F10' 1.601(12) . ?
P2' F12' 1.608(12) . ?
P2' F11' 1.610(12) . ?
P2' F9' 1.615(12) . ?

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 C1 N2 106.9(4) . . ?
N1 C1 Pt1 127.7(4) . . ?
N2 C1 Pt1 125.3(4) . . ?
C3 C2 C7 121.7(5) . . ?
C3 C2 N2 106.4(4) . . ?
C7 C2 N2 131.9(5) . . ?
C2 C3 C4 121.8(5) . . ?
C2 C3 N1 106.7(5) . . ?
C4 C3 N1 131.5(5) . . ?
C5 C4 C3 116.9(6) . . ?
C5 C4 H4 121.6 . . ?
C3 C4 H4 121.6 . . ?
C4 C5 C6 121.0(5) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C7 C6 C5 122.0(5) . . ?
C7 C6 H6 119.0 . . ?
C5 C6 H6 119.0 . . ?
C6 C7 C2 116.6(6) . . ?
C6 C7 H7 121.7 . . ?
C2 C7 H7 121.7 . . ?
N2 C8 C9 113.1(4) . . ?
N2 C8 H8A 109.0 . . ?
C9 C8 H8A 109.0 . . ?
N2 C8 H8B 109.0 . . ?
C9 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
C8 C9 C10 113.5(4) . . ?
C8 C9 H9A 108.9 . . ?
C10 C9 H9A 108.9 . . ?
C8 C9 H9B 108.9 . . ?
C10 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
C9 C10 C11 112.3(4) . . ?
C9 C10 H10A 109.1 . . ?
C11 C10 H10A 109.1 . . ?
C9 C10 H10B 109.1 . . ?
C11 C10 H10B 109.1 . . ?
H10A C10 H10B 107.9 . . ?
N3 C11 C10 112.0(4) . . ?
N3 C11 H11A 109.2 . . ?
C10 C11 H11A 109.2 . . ?
N3 C11 H11B 109.2 . . ?
C10 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
N3 C12 N4 106.1(4) . . ?
N3 C12 Pt1 127.7(4) . . ?
N4 C12 Pt1 125.6(4) . . ?
C18 C13 C14 121.3(5) . . ?
C18 C13 N4 131.6(5) . . ?
C14 C13 N4 106.9(4) . . ?
C15 C14 C13 122.9(5) . . ?
C15 C14 N3 131.8(5) . . ?
C13 C14 N3 105.1(5) . . ?
C14 C15 C16 115.0(6) . . ?
C14 C15 H15 122.5 . . ?
C16 C15 H15 122.5 . . ?
C17 C16 C15 122.1(6) . . ?
C17 C16 H16 119.0 . . ?
C15 C16 H16 119.0 . . ?
C18 C17 C16 122.3(5) . . ?
C18 C17 H17 118.8 . . ?
C16 C17 H17 118.8 . . ?
C17 C18 C13 116.4(5) . . ?
C17 C18 H18 121.8 . . ?
C13 C18 H18 121.8 . . ?
N4 C19 C20 114.5(4) . . ?
N4 C19 H19A 108.6 . . ?
C20 C19 H19A 108.6 . . ?
N4 C19 H19B 108.6 . . ?
C20 C19 H19B 108.6 . . ?
H19A C19 H19B 107.6 . . ?
C21 C20 C19 115.6(4) . . ?
C21 C20 H20A 108.4 . . ?
C19 C20 H20A 108.4 . . ?
C21 C20 H20B 108.4 . . ?
C19 C20 H20B 108.4 . . ?
H20A C20 H20B 107.5 . . ?
N5 C21 C20 114.0(5) . . ?
N5 C21 H21A 108.7 . . ?
C20 C21 H21A 108.7 . . ?
N5 C21 H21B 108.7 . . ?
C20 C21 H21B 108.7 . . ?
H21A C21 H21B 107.6 . . ?
N5 C22 N6 106.0(4) . . ?
N5 C22 Pt1 126.2(4) . . ?
N6 C22 Pt1 127.3(4) . . ?
C24 C23 N6 106.5(4) . . ?
C24 C23 C28 122.3(5) . . ?
N6 C23 C28 131.2(5) . . ?
C23 C24 N5 106.2(4) . . ?
C23 C24 C25 122.4(5) . . ?
N5 C24 C25 131.4(5) . . ?
C26 C25 C24 115.3(5) . . ?
C26 C25 H25 122.3 . . ?
C24 C25 H25 122.3 . . ?
C25 C26 C27 122.9(5) . . ?
C25 C26 H26 118.6 . . ?
C27 C26 H26 118.6 . . ?
C26 C27 C28 121.7(5) . . ?
C26 C27 H27 119.1 . . ?
C28 C27 H27 119.1 . . ?
C27 C28 C23 115.3(5) . . ?
C27 C28 H28 122.3 . . ?
C23 C28 H28 122.3 . . ?
N6 C29 C30 112.7(5) . . ?
N6 C29 H29A 109.1 . . ?
C30 C29 H29A 109.1 . . ?
N6 C29 H29B 109.1 . . ?
C30 C29 H29B 109.1 . . ?
H29A C29 H29B 107.8 . . ?
C31 C30 C29 113.8(4) . . ?
C31 C30 H30A 108.8 . . ?
C29 C30 H30A 108.8 . . ?
C31 C30 H30B 108.8 . . ?
C29 C30 H30B 108.8 . . ?
H30A C30 H30B 107.7 . . ?
C32 C31 C30 113.4(5) . . ?
C32 C31 H31A 108.9 . . ?
C30 C31 H31A 108.9 . . ?
C32 C31 H31B 108.9 . . ?
C30 C31 H31B 108.9 . . ?
H31A C31 H31B 107.7 . . ?
N7 C32 C31 113.2(4) . . ?
N7 C32 H32A 108.9 . . ?
C31 C32 H32A 108.9 . . ?
N7 C32 H32B 108.9 . . ?
C31 C32 H32B 108.9 . . ?
H32A C32 H32B 107.7 . . ?
N8 C33 N7 105.8(4) . . ?
N8 C33 Pt1 125.6(4) . . ?
N7 C33 Pt1 128.1(4) . . ?
C35 C34 C39 123.0(5) . . ?
C35 C34 N8 105.7(5) . . ?
C39 C34 N8 131.2(5) . . ?
C34 C35 N7 106.9(4) . . ?
C34 C35 C36 121.4(5) . . ?
N7 C35 C36 131.5(5) . . ?
C37 C36 C35 115.9(5) . . ?
C37 C36 H36 122.1 . . ?
C35 C36 H36 122.1 . . ?
C36 C37 C38 122.0(5) . . ?
C36 C37 H37 119.0 . . ?
C38 C37 H37 119.0 . . ?
C39 C38 C37 122.4(5) . . ?
C39 C38 H38 118.8 . . ?
C37 C38 H38 118.8 . . ?
C38 C39 C34 115.3(5) . . ?
C38 C39 H39 122.3 . . ?
C34 C39 H39 122.3 . . ?
N8 C40 C41 115.8(4) . . ?
N8 C40 H40A 108.3 . . ?
C41 C40 H40A 108.3 . . ?
N8 C40 H40B 108.3 . . ?
C41 C40 H40B 108.3 . . ?
H40A C40 H40B 107.4 . . ?
C40 C41 C42 115.2(4) . . ?
C40 C41 H41A 108.5 . . ?
C42 C41 H41A 108.5 . . ?
C40 C41 H41B 108.5 . . ?
C42 C41 H41B 108.5 . . ?
H41A C41 H41B 107.5 . . ?
N1 C42 C41 113.9(4) . . ?
N1 C42 H42A 108.8 . . ?
C41 C42 H42A 108.8 . . ?
N1 C42 H42B 108.8 . . ?
C41 C42 H42B 108.8 . . ?
H42A C42 H42B 107.7 . . ?
C1 N1 C3 110.1(4) . . ?
C1 N1 C42 125.7(4) . . ?
C3 N1 C42 124.1(4) . . ?
C1 N2 C2 110.0(4) . . ?
C1 N2 C8 126.5(4) . . ?
C2 N2 C8 123.6(4) . . ?
C12 N3 C14 111.6(4) . . ?
C12 N3 C11 124.0(4) . . ?
C14 N3 C11 123.8(4) . . ?
C12 N4 C13 110.3(4) . . ?
C12 N4 C19 126.0(4) . . ?
C13 N4 C19 123.5(4) . . ?
C22 N5 C24 110.8(4) . . ?
C22 N5 C21 126.2(4) . . ?
C24 N5 C21 122.9(4) . . ?
C22 N6 C23 110.5(4) . . ?
C22 N6 C29 126.6(4) . . ?
C23 N6 C29 122.9(4) . . ?
C33 N7 C35 110.5(4) . . ?
C33 N7 C32 124.1(4) . . ?
C35 N7 C32 124.9(4) . . ?
C33 N8 C34 111.0(4) . . ?
C33 N8 C40 125.9(4) . . ?
C34 N8 C40 123.0(4) . . ?
F5 P1 F2 90.7(2) . . ?
F5 P1 F6 91.1(2) . . ?
F2 P1 F6 90.7(2) . . ?
F5 P1 F3 178.7(2) . . ?
F2 P1 F3 90.6(2) . . ?
F6 P1 F3 88.5(2) . . ?
F5 P1 F4 90.7(2) . . ?
F2 P1 F4 90.0(2) . . ?
F6 P1 F4 178.0(2) . . ?
F3 P1 F4 89.6(2) . . ?
F5 P1 F1 89.6(2) . . ?
F2 P1 F1 179.7(3) . . ?
F6 P1 F1 89.4(2) . . ?
F3 P1 F1 89.1(2) . . ?
F4 P1 F1 90.0(2) . . ?
C33 Pt1 C12 176.6(2) . . ?
C33 Pt1 C22 96.42(19) . . ?
C12 Pt1 C22 84.30(19) . . ?
C33 Pt1 C1 84.35(19) . . ?
C12 Pt1 C1 95.09(19) . . ?
C22 Pt1 C1 177.3(2) . . ?
F7 P2 F12 91.4(3) . . ?
F7 P2 F9 90.6(3) . . ?
F12 P2 F9 90.8(3) . . ?
F7 P2 F8 178.4(3) . . ?
F12 P2 F8 89.9(3) . . ?
F9 P2 F8 90.4(3) . . ?
F7 P2 F11 89.5(3) . . ?
F12 P2 F11 91.0(3) . . ?
F9 P2 F11 178.2(4) . . ?
F8 P2 F11 89.5(3) . . ?
F7 P2 F10 89.7(3) . . ?
F12 P2 F10 178.7(3) . . ?
F9 P2 F10 89.8(3) . . ?
F8 P2 F10 88.9(3) . . ?
F11 P2 F10 88.4(3) . . ?
F7' P2' F8' 178.9(10) . . ?
F7' P2' F10' 90.7(8) . . ?
F8' P2' F10' 90.4(8) . . ?
F7' P2' F12' 89.5(8) . . ?
F8' P2' F12' 89.4(8) . . ?
F10' P2' F12' 179.7(10) . . ?
F7' P2' F11' 90.2(8) . . ?
F8' P2' F11' 90.0(7) . . ?
F10' P2' F11' 89.3(8) . . ?
F12' P2' F11' 90.8(8) . . ?
F7' P2' F9' 89.5(8) . . ?
F8' P2' F9' 90.2(8) . . ?
F10' P2' F9' 90.0(8) . . ?
F12' P2' F9' 89.9(8) . . ?
F11' P2' F9' 179.2(10) . . ?

_refine_diff_density_max         1.969
_refine_diff_density_min         -1.141
_refine_diff_density_rms         0.159



####################################################################### 
# 
# 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 1543854'
_audit_update_record             
;
2017-09-05 deposited with the CCDC.
2017-09-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C264 H288 Ag12 F72 N48 P12'
_chemical_formula_weight         7167.49

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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           70
_space_group_name_H-M_alt        'F d d d'
_space_group_name_Hall           '-F 2uv 2vw'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/4, -y+1/4, z'
'x, -y+1/4, -z+1/4'
'-x+1/4, y, -z+1/4'
'x, y+1/2, z+1/2'
'-x+1/4, -y+3/4, z+1/2'
'x, -y+3/4, -z+3/4'
'-x+1/4, y+1/2, -z+3/4'
'x+1/2, y, z+1/2'
'-x+3/4, -y+1/4, z+1/2'
'x+1/2, -y+1/4, -z+3/4'
'-x+3/4, y, -z+3/4'
'x+1/2, y+1/2, z'
'-x+3/4, -y+3/4, z'
'x+1/2, -y+3/4, -z+1/4'
'-x+3/4, y+1/2, -z+1/4'
'-x, -y, -z'
'x-1/4, y-1/4, -z'
'-x, y-1/4, z-1/4'
'x-1/4, -y, z-1/4'
'-x, -y+1/2, -z+1/2'
'x-1/4, y+1/4, -z+1/2'
'-x, y+1/4, z+1/4'
'x-1/4, -y+1/2, z+1/4'
'-x+1/2, -y, -z+1/2'
'x+1/4, y-1/4, -z+1/2'
'-x+1/2, y-1/4, z+1/4'
'x+1/4, -y, z+1/4'
'-x+1/2, -y+1/2, -z'
'x+1/4, y+1/4, -z'
'-x+1/2, y+1/4, z-1/4'
'x+1/4, -y+1/2, z-1/4'

_cell_length_a                   31.573(2)
_cell_length_b                   43.500(3)
_cell_length_c                   45.318(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     62242(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9961
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      22.58

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_F_000             28800
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.310
_exptl_absorpt_coefficient_mu    0.898
_shelx_estimated_absorpt_T_min   0.750
_shelx_estimated_absorpt_T_max   0.768
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7498
_exptl_absorpt_correction_T_max  0.7681
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            114889
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_av_R_equivalents  0.0571
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -51
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_theta_min         0.915
_diffrn_reflns_theta_max         25.019
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.972
_reflns_number_total             13704
_reflns_number_gt                10279
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.1466P)²+1915.3652P] 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         13704
_refine_ls_number_parameters     955
_refine_ls_number_restraints     576
_refine_ls_R_factor_all          0.1189
_refine_ls_R_factor_gt           0.0973
_refine_ls_wR_factor_ref         0.2792
_refine_ls_wR_factor_gt          0.2627
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_restrained_S_all      1.040
_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
Ag1 Ag 0.1250 0.49910(2) 0.6250 0.0439(2) Uani 1 2 d S T P . .
Ag2 Ag 0.13194(2) 0.45570(2) 0.50502(2) 0.0569(2) Uani 1 1 d . . . . .
Ag3 Ag 0.11636(8) 0.31426(9) 0.53912(7) 0.0671(7) Uani 0.692(8) 1 d D . P A 1
Ag4 Ag 0.1250 0.20681(9) 0.6250 0.0793(7) Uani 0.878(8) 2 d S T P B 1
Ag3' Ag 0.1215(2) 0.32394(14) 0.53333(16) 0.0671(7) Uani 0.308(8) 1 d D . P A 2
Ag4' Ag 0.1250 0.2224(6) 0.6250 0.0793(7) Uani 0.122(8) 2 d S T P B 2
P1 P 0.37050(15) 0.29157(13) 0.57281(15) 0.1302(19) Uani 1 1 d . . . . .
P2 P 0.1250 0.1250 0.28635(9) 0.0670(10) Uani 1 2 d S T P . .
P3 P 0.8750 0.3750 0.3750 0.097(2) Uani 1 4 d DS TU P . .
P4 P 0.3750 0.11431(7) 0.3750 0.0738(13) Uani 1 2 d DS TU P . .
P5 P 0.2627(3) 0.4032(3) 0.4218(3) 0.301(9) Uani 0.75 1 d D U P . .
F1 F 0.3695(3) 0.3244(3) 0.5869(4) 0.172(5) Uani 1 1 d . . . . .
F2 F 0.3360(5) 0.3012(3) 0.5499(3) 0.208(6) Uani 1 1 d . U . . .
F3 F 0.3338(3) 0.2820(4) 0.5938(3) 0.196(6) Uani 1 1 d . . . . .
F4 F 0.3710(3) 0.2573(3) 0.5583(3) 0.155(4) Uani 1 1 d . . . . .
F5 F 0.4035(5) 0.2810(4) 0.5951(4) 0.246(8) Uani 1 1 d . . . . .
F6 F 0.4067(5) 0.3014(3) 0.5515(4) 0.205(6) Uani 1 1 d . U . . .
F7 F 0.1667(3) 0.14396(19) 0.2850(3) 0.130(3) Uani 1 1 d . U . . .
F8 F 0.1250 0.1250 0.3210(3) 0.150(5) Uani 1 2 d S TU P . .
F9 F 0.0970(2) 0.15558(15) 0.28597(18) 0.098(2) Uani 1 1 d . U . . .
F10 F 0.1250 0.1250 0.2524(3) 0.126(4) Uani 1 2 d S TU P . .
F11 F 0.8379(4) 0.3514(4) 0.3751(3) 0.142(5) Uani 0.626(19) 1 d D U P C 1
F11' F 0.8689(10) 0.3398(3) 0.3718(7) 0.142(5) Uani 0.187(10) 1 d D U P C 2
F12' F 0.9243(3) 0.3750 0.3750 0.142(5) Uani 0.374(19) 2 d DS TU P C 2
F13 F 0.8750 0.3750 0.40974(17) 0.150(5) Uani 1 2 d DS TU P C .
F14 F 0.32482(14) 0.11469(12) 0.37672(17) 0.086(2) Uani 1 1 d D U . . .
F15 F 0.3788(2) 0.08874(19) 0.39819(17) 0.115(3) Uani 1 1 d D U . . .
F16 F 0.3821(3) 0.14626(18) 0.3864(3) 0.079(2) Uani 0.505(10) 1 d D U P D 1
F16' F 0.3743(4) 0.1308(3) 0.4103(3) 0.079(2) Uani 0.495(10) 1 d D U P D 2
F17 F 0.2416(5) 0.3719(3) 0.4297(5) 0.306(10) Uani 0.75 1 d D U P E .
F18 F 0.2839(6) 0.4344(3) 0.4135(5) 0.328(10) Uani 0.75 1 d D U P E .
F19 F 0.2263(14) 0.4099(10) 0.3996(13) 0.321(11) Uani 0.433(18) 1 d D U P E 1
F20 F 0.2379(19) 0.4194(6) 0.4470(11) 0.319(12) Uani 0.433(18) 1 d D U P E 1
F21 F 0.2998(13) 0.3960(10) 0.4438(13) 0.307(11) Uani 0.433(18) 1 d D U P E 1
F22 F 0.2893(19) 0.3873(6) 0.3968(12) 0.319(12) Uani 0.433(18) 1 d D U P E 1
F19' F 0.2184(7) 0.4195(7) 0.423(2) 0.321(11) Uani 0.317(18) 1 d D . P E 2
F20' F 0.270(3) 0.4102(12) 0.4550(4) 0.319(12) Uani 0.317(18) 1 d D . P E 2
F21' F 0.3066(7) 0.3870(7) 0.420(2) 0.307(11) Uani 0.317(18) 1 d D . P E 2
F22' F 0.254(3) 0.3966(13) 0.3882(4) 0.319(12) Uani 0.317(18) 1 d D . P E 2
N1 N 0.19805(19) 0.51525(15) 0.66819(14) 0.0416(15) Uani 1 1 d . . . . .
N2 N 0.2139(2) 0.47550(14) 0.64149(14) 0.0399(14) Uani 1 1 d . . . . .
N3 N 0.2209(2) 0.47988(15) 0.52635(14) 0.0464(16) Uani 1 1 d . . . . .
N4 N 0.1813(3) 0.51667(16) 0.51021(15) 0.0546(19) Uani 1 1 d . . . . .
N5 N 0.1977(3) 0.3481(2) 0.5144(3) 0.092(2) Uani 1 1 d . U . . .
N6 N 0.2046(3) 0.3368(2) 0.5606(3) 0.0919(19) Uani 1 1 d . U . . .
N7 N 0.0814(2) 0.41702(17) 0.46179(16) 0.0528(18) Uani 1 1 d . . . . .
N8 N 0.0420(2) 0.42284(17) 0.50019(16) 0.0539(18) Uani 1 1 d . . . . .
N9 N 0.0264(3) 0.3176(2) 0.5606(2) 0.081(3) Uani 1 1 d . U . . .
N10 N 0.0399(4) 0.2731(3) 0.5427(3) 0.101(4) Uani 1 1 d . . . . .
N11 N 0.1693(4) 0.1970(2) 0.5643(3) 0.092(3) Uani 1 1 d . . . . .
N12 N 0.2106(4) 0.2232(3) 0.5933(2) 0.100(4) Uani 1 1 d . . . . .
C1 C 0.1836(2) 0.49729(18) 0.64636(17) 0.0430(18) Uani 1 1 d . . . . .
C2 C 0.2376(2) 0.50559(19) 0.67759(18) 0.0445(19) Uani 1 1 d . . . . .
C3 C 0.2646(3) 0.5157(2) 0.6995(2) 0.061(2) Uani 1 1 d . . . . .
H3 H 0.2583 0.5329 0.7109 0.074 Uiso 1 1 calc R U . . .
C4 C 0.3011(3) 0.4992(3) 0.7037(2) 0.072(3) Uani 1 1 d . . . . .
H4 H 0.3190 0.5048 0.7191 0.087 Uiso 1 1 calc R U . . .
C5 C 0.3125(3) 0.4746(3) 0.6861(3) 0.071(3) Uani 1 1 d . . . . .
H5 H 0.3383 0.4648 0.6893 0.085 Uiso 1 1 calc R U . . .
C6 C 0.2860(3) 0.4642(2) 0.6639(2) 0.054(2) Uani 1 1 d . . . . .
H6 H 0.2932 0.4476 0.6521 0.065 Uiso 1 1 calc R U . . .
C7 C 0.2479(2) 0.48008(18) 0.66022(17) 0.0407(17) Uani 1 1 d . . . . .
C8 C 0.2109(3) 0.45223(17) 0.61888(17) 0.0438(18) Uani 1 1 d . . . . .
H8A H 0.1814 0.4465 0.6164 0.053 Uiso 1 1 calc R U . . .
H8B H 0.2263 0.4341 0.6253 0.053 Uiso 1 1 calc R U . . .
C9 C 0.2285(3) 0.46282(18) 0.58946(17) 0.0435(18) Uani 1 1 d . . . . .
H9A H 0.2589 0.4653 0.5910 0.052 Uiso 1 1 calc R U . . .
H9B H 0.2163 0.4826 0.5844 0.052 Uiso 1 1 calc R U . . .
C10 C 0.2184(3) 0.43967(17) 0.56505(18) 0.0472(19) Uani 1 1 d . . . . .
H10A H 0.2308 0.4200 0.5702 0.057 Uiso 1 1 calc R U . . .
H10B H 0.1880 0.4370 0.5638 0.057 Uiso 1 1 calc R U . . .
C11 C 0.2349(3) 0.44947(18) 0.53516(19) 0.051(2) Uani 1 1 d . . . . .
H11A H 0.2656 0.4492 0.5356 0.061 Uiso 1 1 calc R U . . .
H11B H 0.2257 0.4347 0.5205 0.061 Uiso 1 1 calc R U . . .
C12 C 0.1825(3) 0.48604(19) 0.51479(17) 0.052(2) Uani 1 1 d . . . . .
C13 C 0.2437(3) 0.50724(19) 0.52973(17) 0.049(2) Uani 1 1 d . . . . .
C14 C 0.2844(3) 0.5124(2) 0.54069(19) 0.057(2) Uani 1 1 d . . . . .
H14 H 0.3014 0.4968 0.5482 0.068 Uiso 1 1 calc R U . . .
C15 C 0.2975(4) 0.5431(2) 0.5394(2) 0.069(3) Uani 1 1 d . . . . .
H15 H 0.3241 0.5479 0.5469 0.083 Uiso 1 1 calc R U . . .
C16 C 0.2738(4) 0.5664(2) 0.5280(2) 0.076(3) Uani 1 1 d . . . . .
H16 H 0.2846 0.5862 0.5274 0.092 Uiso 1 1 calc R U . . .
C17 C 0.2335(4) 0.5602(2) 0.5173(2) 0.067(3) Uani 1 1 d . . . . .
H17 H 0.2167 0.5758 0.5094 0.081 Uiso 1 1 calc R U . . .
C18 C 0.2193(3) 0.5302(2) 0.51870(18) 0.058(2) Uani 1 1 d . . . . .
C19 C 0.1450(4) 0.5337(2) 0.4987(2) 0.069(3) Uani 1 1 d . . . . .
H19A H 0.1266 0.5200 0.4878 0.083 Uiso 1 1 calc R U . . .
H19B H 0.1548 0.5496 0.4853 0.083 Uiso 1 1 calc R U . . .
C20 C 0.1214(5) 0.5478(4) 0.5232(3) 0.103(5) Uani 1 1 d . . . . .
H20A H 0.1409 0.5584 0.5363 0.123 Uiso 1 1 calc R U . . .
H20B H 0.1015 0.5629 0.5155 0.123 Uiso 1 1 calc R U . . .
C21 C 0.0996(4) 0.5256(3) 0.5388(4) 0.098(4) Uani 1 1 d . . . . .
H21A H 0.1192 0.5096 0.5448 0.117 Uiso 1 1 calc R U . . .
H21B H 0.0785 0.5163 0.5261 0.117 Uiso 1 1 calc R U . . .
C22 C 0.0757(3) 0.5400(2) 0.5687(2) 0.068(3) Uani 1 1 d . . . . .
H22A H 0.0965 0.5478 0.5826 0.082 Uiso 1 1 calc R U . . .
H22B H 0.0569 0.5567 0.5633 0.082 Uiso 1 1 calc R U . . .
C23 C 0.0808(3) 0.4286(2) 0.4890(2) 0.055(2) Uani 1 1 d . . . . .
C24 C 0.0175(3) 0.4077(2) 0.4797(2) 0.054(2) Uani 1 1 d . . . . .
C25 C -0.0247(3) 0.3977(2) 0.4802(2) 0.059(2) Uani 1 1 d . . . . .
H25 H -0.0415 0.4000 0.4969 0.071 Uiso 1 1 calc R U . . .
C26 C -0.0400(3) 0.3843(2) 0.4547(3) 0.064(3) Uani 1 1 d . . . . .
H26 H -0.0679 0.3775 0.4540 0.077 Uiso 1 1 calc R U . . .
C27 C -0.0145(4) 0.3809(2) 0.4302(3) 0.070(3) Uani 1 1 d . . . . .
H27 H -0.0263 0.3722 0.4134 0.084 Uiso 1 1 calc R U . . .
C28 C 0.0271(3) 0.3896(2) 0.4293(2) 0.058(2) Uani 1 1 d . . . . .
H28 H 0.0439 0.3867 0.4127 0.070 Uiso 1 1 calc R U . . .
C29 C 0.0425(3) 0.40336(19) 0.4551(2) 0.053(2) Uani 1 1 d . . . . .
C30 C 0.1184(3) 0.4146(2) 0.4433(2) 0.062(2) Uani 1 1 d . . . . .
H30A H 0.1378 0.4313 0.4476 0.074 Uiso 1 1 calc R U . . .
H30B H 0.1102 0.4160 0.4227 0.074 Uiso 1 1 calc R U . . .
C31 C 0.1406(4) 0.3830(3) 0.4491(3) 0.089(4) Uani 1 1 d . . . . .
H31A H 0.1201 0.3666 0.4468 0.106 Uiso 1 1 calc R U . . .
H31B H 0.1627 0.3800 0.4345 0.106 Uiso 1 1 calc R U . . .
C32 C 0.1591(5) 0.3811(3) 0.4784(3) 0.099(5) Uani 1 1 d . . . . .
H32A H 0.1369 0.3839 0.4930 0.119 Uiso 1 1 calc R U . . .
H32B H 0.1793 0.3978 0.4809 0.119 Uiso 1 1 calc R U . . .
C33 C 0.1817(4) 0.3502(3) 0.4842(3) 0.091(4) Uani 1 1 d . . . . .
H33A H 0.1620 0.3335 0.4807 0.110 Uiso 1 1 calc R U . . .
H33B H 0.2051 0.3480 0.4705 0.110 Uiso 1 1 calc R U . . .
C34 C 0.1801(4) 0.3345(3) 0.5352(3) 0.093(3) Uani 1 1 d D U . . .
C35 C 0.2376(4) 0.3599(3) 0.5236(4) 0.0947(18) Uani 1 1 d . U . . .
C36 C 0.2684(5) 0.3755(3) 0.5088(4) 0.113(2) Uani 1 1 d . U . . .
H36 H 0.2649 0.3808 0.4891 0.136 Uiso 1 1 calc R U . . .
C37 C 0.3049(5) 0.3832(3) 0.5239(4) 0.113(2) Uani 1 1 d . U . . .
H37 H 0.3274 0.3926 0.5142 0.136 Uiso 1 1 calc R U . . .
C38 C 0.3072(5) 0.3765(3) 0.5537(5) 0.121(4) Uani 1 1 d . U . . .
H38 H 0.3306 0.3837 0.5641 0.145 Uiso 1 1 calc R U . . .
C39 C 0.2774(5) 0.3600(3) 0.5689(4) 0.110(3) Uani 1 1 d . U . . .
H39 H 0.2805 0.3543 0.5885 0.133 Uiso 1 1 calc R U . . .
C40 C 0.2413(4) 0.3524(3) 0.5517(4) 0.0947(18) Uani 1 1 d . U . . .
C41 C 0.1981(4) 0.3213(3) 0.5876(3) 0.092(4) Uani 1 1 d . U . . .
H41A H 0.1678 0.3194 0.5910 0.110 Uiso 1 1 calc R U . . .
H41B H 0.2097 0.3337 0.6034 0.110 Uiso 1 1 calc R U . . .
C42 C 0.2171(4) 0.2904(3) 0.5890(3) 0.093(4) Uani 1 1 d . U . . .
H42A H 0.2071 0.2785 0.5723 0.112 Uiso 1 1 calc R U . . .
H42B H 0.2476 0.2924 0.5870 0.112 Uiso 1 1 calc R U . . .
C43 C 0.2079(5) 0.2736(4) 0.6158(3) 0.113(6) Uani 1 1 d . . . . .
H43A H 0.1774 0.2725 0.6182 0.136 Uiso 1 1 calc R U . . .
H43B H 0.2190 0.2852 0.6324 0.136 Uiso 1 1 calc R U . . .
C44 C 0.2255(5) 0.2414(5) 0.6173(3) 0.124(6) Uani 1 1 d . . . . .
H44A H 0.2562 0.2422 0.6169 0.149 Uiso 1 1 calc R U . . .
H44B H 0.2171 0.2319 0.6358 0.149 Uiso 1 1 calc R U . . .
C45 C 0.1723(4) 0.2081(3) 0.5923(3) 0.093(4) Uani 1 1 d . . . . .
C46 C 0.2318(5) 0.2201(3) 0.5663(3) 0.094(4) Uani 1 1 d . . . . .
C47 C 0.2707(5) 0.2319(4) 0.5573(4) 0.107(5) Uani 1 1 d . . . . .
H47 H 0.2889 0.2428 0.5696 0.128 Uiso 1 1 calc R U . . .
C48 C 0.2794(7) 0.2252(4) 0.5268(5) 0.130(7) Uani 1 1 d . . . . .
H48 H 0.3054 0.2310 0.5189 0.156 Uiso 1 1 calc R U . . .
C49 C 0.2512(10) 0.2109(5) 0.5094(5) 0.143(9) Uani 1 1 d . . . . .
H49 H 0.2580 0.2089 0.4895 0.172 Uiso 1 1 calc R U . . .
C50 C 0.2141(8) 0.1992(4) 0.5182(4) 0.121(6) Uani 1 1 d . . . . .
H50 H 0.1961 0.1882 0.5059 0.145 Uiso 1 1 calc R U . . .
C51 C 0.2050(6) 0.2055(3) 0.5485(4) 0.103(5) Uani 1 1 d . . . . .
C52 C 0.1316(5) 0.1817(4) 0.5537(4) 0.116(5) Uani 1 1 d . U . . .
H52A H 0.1136 0.1766 0.5703 0.139 Uiso 1 1 calc R U . . .
H52B H 0.1396 0.1627 0.5440 0.139 Uiso 1 1 calc R U . . .
C53 C 0.1071(5) 0.2013(3) 0.5325(4) 0.107(4) Uani 1 1 d . U . . .
H53A H 0.0846 0.1894 0.5235 0.129 Uiso 1 1 calc R U . . .
H53B H 0.1257 0.2088 0.5170 0.129 Uiso 1 1 calc R U . . .
C54 C 0.0879(5) 0.2293(3) 0.5503(3) 0.098(4) Uani 1 1 d . U . . .
H54A H 0.0701 0.2220 0.5662 0.118 Uiso 1 1 calc R U . . .
H54B H 0.1104 0.2418 0.5586 0.118 Uiso 1 1 calc R U . . .
C55 C 0.0623(5) 0.2476(3) 0.5286(3) 0.095(4) Uani 1 1 d . U . . .
H55A H 0.0810 0.2556 0.5135 0.114 Uiso 1 1 calc R U . . .
H55B H 0.0419 0.2341 0.5191 0.114 Uiso 1 1 calc R U . . .
C56 C 0.0570(4) 0.3014(3) 0.5456(3) 0.086(4) Uani 1 1 d D . . . .
C57 C -0.0005(6) 0.2716(4) 0.5554(3) 0.105(5) Uani 1 1 d . . . . .
C58 C -0.0286(6) 0.2464(4) 0.5577(4) 0.119(5) Uani 1 1 d . U . . .
H58 H -0.0240 0.2270 0.5497 0.143 Uiso 1 1 calc R U . . .
C59 C -0.0631(6) 0.2547(5) 0.5733(4) 0.124(5) Uani 1 1 d . U . . .
H59 H -0.0825 0.2389 0.5765 0.149 Uiso 1 1 calc R U . . .
C60 C -0.0740(6) 0.2819(5) 0.5848(4) 0.119(5) Uani 1 1 d . U . . .
H60 H -0.0995 0.2842 0.5949 0.143 Uiso 1 1 calc R U . . .
C61 C -0.0463(5) 0.3067(4) 0.5815(3) 0.112(5) Uani 1 1 d . . . . .
H61 H -0.0520 0.3263 0.5887 0.135 Uiso 1 1 calc R U . . .
C62 C -0.0089(4) 0.2993(4) 0.5662(3) 0.088(4) Uani 1 1 d . U . . .
C63 C 0.0331(4) 0.3505(3) 0.5687(3) 0.080(3) Uani 1 1 d . . . . .
H63A H 0.0622 0.3531 0.5751 0.096 Uiso 1 1 calc R U . . .
H63B H 0.0149 0.3554 0.5854 0.096 Uiso 1 1 calc R U . . .
C64 C 0.0243(3) 0.3730(2) 0.5445(2) 0.061(2) Uani 1 1 d . . . . .
H64A H 0.0386 0.3664 0.5267 0.074 Uiso 1 1 calc R U . . .
H64B H -0.0059 0.3734 0.5405 0.074 Uiso 1 1 calc R U . . .
C65 C 0.0388(4) 0.4045(3) 0.5524(2) 0.073(3) Uani 1 1 d . . . . .
H65A H 0.0693 0.4040 0.5549 0.087 Uiso 1 1 calc R U . . .
H65B H 0.0266 0.4099 0.5713 0.087 Uiso 1 1 calc R U . . .
C66 C 0.0283(4) 0.4304(2) 0.5306(2) 0.068(3) Uani 1 1 d . . . . .
H66A H -0.0020 0.4340 0.5307 0.081 Uiso 1 1 calc R U . . .
H66B H 0.0422 0.4492 0.5369 0.081 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 C1 2.091(8) 4_556 ?
Ag1 C1 2.091(8) . ?
Ag2 C12 2.117(9) . ?
Ag2 C23 2.126(9) . ?
Ag3 C56 1.977(13) . ?
Ag3 C34 2.205(14) . ?
Ag4 C45 2.106(16) 4_556 ?
Ag4 C45 2.106(16) . ?
Ag3' C34 1.909(14) . ?
Ag3' C56 2.326(14) . ?
Ag4' C45 2.195(17) 4_556 ?
Ag4' C45 2.195(17) . ?
P1 F5 1.524(14) . ?
P1 F6 1.556(13) . ?
P1 F3 1.557(12) . ?
P1 F2 1.563(14) . ?
P1 F1 1.563(13) . ?
P1 F4 1.629(13) . ?
P2 F10 1.537(13) . ?
P2 F7 1.554(8) 2 ?
P2 F7 1.554(8) . ?
P2 F8 1.572(14) . ?
P2 F9 1.597(7) . ?
P2 F9 1.598(7) 2 ?
P3 F11' 1.549(10) . ?
P3 F11' 1.550(10) 14_655 ?
P3 F11' 1.550(10) 7 ?
P3 F11' 1.550(10) 12_655 ?
P3 F12' 1.556(10) . ?
P3 F12' 1.556(10) 14_655 ?
P3 F11 1.560(9) . ?
P3 F11 1.560(9) 14_655 ?
P3 F11 1.560(9) 7 ?
P3 F11 1.560(9) 12_655 ?
P3 F13 1.575(8) 7 ?
P3 F13 1.575(8) . ?
P4 F16 1.498(7) . ?
P4 F16 1.498(7) 12 ?
P4 F15 1.535(6) 12 ?
P4 F15 1.535(6) . ?
P4 F14 1.586(5) . ?
P4 F14 1.586(5) 12 ?
P4 F16' 1.753(11) . ?
P4 F16' 1.753(11) 12 ?
P5 F20' 1.551(9) . ?
P5 F20 1.553(9) . ?
P5 F19 1.553(9) . ?
P5 F17 1.557(7) . ?
P5 F18 1.559(7) . ?
P5 F21' 1.560(9) . ?
P5 F22' 1.568(9) . ?
P5 F19' 1.568(9) . ?
P5 F22 1.569(9) . ?
P5 F21 1.572(9) . ?
F11' F11' 0.48(6) 12_655 ?
F16 F16 1.12(2) 12 ?
N1 C1 1.340(10) . ?
N1 C2 1.384(10) . ?
N1 C22 1.440(11) 4_556 ?
N2 C1 1.364(10) . ?
N2 C7 1.384(10) . ?
N2 C8 1.444(10) . ?
N3 C12 1.348(11) . ?
N3 C13 1.399(11) . ?
N3 C11 1.452(10) . ?
N4 C12 1.349(11) . ?
N4 C18 1.390(13) . ?
N4 C19 1.462(12) . ?
N5 C34 1.244(18) . ?
N5 C35 1.423(17) . ?
N5 C33 1.460(17) . ?
N6 C34 1.390(16) . ?
N6 C40 1.403(19) . ?
N6 C41 1.412(17) . ?
N7 C23 1.333(11) . ?
N7 C29 1.399(11) . ?
N7 C30 1.441(12) . ?
N8 C23 1.350(13) . ?
N8 C24 1.376(11) . ?
N8 C66 1.480(12) . ?
N9 C56 1.376(16) . ?
N9 C62 1.392(16) . ?
N9 C63 1.494(15) . ?
N10 C56 1.353(16) . ?
N10 C57 1.40(2) . ?
N10 C55 1.465(18) . ?
N11 C45 1.358(17) . ?
N11 C51 1.387(19) . ?
N11 C52 1.445(19) . ?
N12 C45 1.378(17) . ?
N12 C46 1.400(18) . ?
N12 C44 1.428(19) . ?
C2 C3 1.381(12) . ?
C2 C7 1.399(12) . ?
C3 C4 1.370(14) . ?
C3 H3 0.9300 . ?
C4 C5 1.383(15) . ?
C4 H4 0.9300 . ?
C5 C6 1.385(13) . ?
C5 H5 0.9300 . ?
C6 C7 1.396(12) . ?
C6 H6 0.9300 . ?
C8 C9 1.516(11) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.529(11) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.512(12) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C13 C18 1.356(13) . ?
C13 C14 1.398(13) . ?
C14 C15 1.397(14) . ?
C14 H14 0.9300 . ?
C15 C16 1.360(16) . ?
C15 H15 0.9300 . ?
C16 C17 1.388(17) . ?
C16 H16 0.9300 . ?
C17 C18 1.385(13) . ?
C17 H17 0.9300 . ?
C19 C20 1.474(17) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.380(18) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.673(18) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 N1 1.440(11) 4_556 ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C24 C29 1.379(13) . ?
C24 C25 1.400(13) . ?
C25 C26 1.384(14) . ?
C25 H25 0.9300 . ?
C26 C27 1.376(16) . ?
C26 H26 0.9300 . ?
C27 C28 1.367(15) . ?
C27 H27 0.9300 . ?
C28 C29 1.400(12) . ?
C28 H28 0.9300 . ?
C30 C31 1.565(16) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.454(17) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.546(16) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C35 C40 1.32(2) . ?
C35 C36 1.36(2) . ?
C36 C37 1.38(2) . ?
C36 H36 0.9300 . ?
C37 C38 1.38(2) . ?
C37 H37 0.9300 . ?
C38 C39 1.37(2) . ?
C38 H38 0.9300 . ?
C39 C40 1.419(18) . ?
C39 H39 0.9300 . ?
C41 C42 1.473(17) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 C43 1.45(2) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 C44 1.51(2) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C46 C51 1.33(2) . ?
C46 C47 1.39(2) . ?
C47 C48 1.44(3) . ?
C47 H47 0.9300 . ?
C48 C49 1.34(3) . ?
C48 H48 0.9300 . ?
C49 C50 1.34(3) . ?
C49 H49 0.9300 . ?
C50 C51 1.43(2) . ?
C50 H50 0.9300 . ?
C52 C53 1.50(2) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 C54 1.579(19) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 C55 1.499(17) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C57 C62 1.33(2) . ?
C57 C58 1.41(2) . ?
C58 C59 1.34(2) . ?
C58 H58 0.9300 . ?
C59 C60 1.34(2) . ?
C59 H59 0.9300 . ?
C60 C61 1.40(2) . ?
C60 H60 0.9300 . ?
C61 C62 1.41(2) . ?
C61 H61 0.9300 . ?
C63 C64 1.496(14) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C64 C65 1.490(15) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C65 C66 1.533(14) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?

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 Ag1 C1 175.7(4) 4_556 . ?
C12 Ag2 C23 171.5(3) . . ?
C56 Ag3 C34 172.0(5) . . ?
C45 Ag4 C45 177.0(8) 4_556 . ?
C34 Ag3' C56 159.9(6) . . ?
C45 Ag4' C45 147.1(14) 4_556 . ?
F5 P1 F6 89.5(10) . . ?
F5 P1 F3 91.3(10) . . ?
F6 P1 F3 179.1(10) . . ?
F5 P1 F2 178.0(11) . . ?
F6 P1 F2 91.5(10) . . ?
F3 P1 F2 87.7(8) . . ?
F5 P1 F1 91.0(10) . . ?
F6 P1 F1 91.0(8) . . ?
F3 P1 F1 88.8(8) . . ?
F2 P1 F1 90.7(8) . . ?
F5 P1 F4 89.1(9) . . ?
F6 P1 F4 89.6(7) . . ?
F3 P1 F4 90.6(8) . . ?
F2 P1 F4 89.2(8) . . ?
F1 P1 F4 179.4(8) . . ?
F10 P2 F7 87.8(5) . 2 ?
F10 P2 F7 87.8(5) . . ?
F7 P2 F7 175.7(9) 2 . ?
F10 P2 F8 180.0 . . ?
F7 P2 F8 92.2(5) 2 . ?
F7 P2 F8 92.2(5) . . ?
F10 P2 F9 89.4(3) . . ?
F7 P2 F9 88.4(4) 2 . ?
F7 P2 F9 91.5(4) . . ?
F8 P2 F9 90.6(3) . . ?
F10 P2 F9 89.4(3) . 2 ?
F7 P2 F9 91.5(4) 2 2 ?
F7 P2 F9 88.4(4) . 2 ?
F8 P2 F9 90.6(3) . 2 ?
F9 P2 F9 178.8(6) . 2 ?
F11' P3 F11' 169(2) . 14_655 ?
F11' P3 F11' 166(2) . 7 ?
F11' P3 F11' 18(2) 14_655 7 ?
F11' P3 F11' 18(2) . 12_655 ?
F11' P3 F11' 166(2) 14_655 12_655 ?
F11' P3 F11' 169(2) 7 12_655 ?
F11' P3 F12' 97.1(12) . . ?
F11' P3 F12' 82.9(12) 14_655 . ?
F11' P3 F12' 97.1(12) 7 . ?
F11' P3 F12' 82.9(12) 12_655 . ?
F11' P3 F12' 82.9(12) . 14_655 ?
F11' P3 F12' 97.1(12) 14_655 14_655 ?
F11' P3 F12' 82.9(12) 7 14_655 ?
F11' P3 F12' 97.1(12) 12_655 14_655 ?
F12' P3 F12' 180.0 . 14_655 ?
F11 P3 F11 179.7(10) . 14_655 ?
F11 P3 F11 82.5(14) . 7 ?
F11 P3 F11 97.5(14) 14_655 7 ?
F11 P3 F11 97.5(14) . 12_655 ?
F11 P3 F11 82.5(14) 14_655 12_655 ?
F11 P3 F11 179.7(11) 7 12_655 ?
F11' P3 F13 84.6(11) . 7 ?
F11' P3 F13 84.6(11) 14_655 7 ?
F11' P3 F13 95.4(11) 7 7 ?
F11' P3 F13 95.4(11) 12_655 7 ?
F12' P3 F13 90.000(1) . 7 ?
F12' P3 F13 90.000(1) 14_655 7 ?
F11 P3 F13 90.1(5) . 7 ?
F11 P3 F13 90.1(5) 14_655 7 ?
F11 P3 F13 89.9(5) 7 7 ?
F11 P3 F13 89.9(5) 12_655 7 ?
F11' P3 F13 95.4(11) . . ?
F11' P3 F13 95.4(11) 14_655 . ?
F11' P3 F13 84.6(11) 7 . ?
F11' P3 F13 84.6(11) 12_655 . ?
F12' P3 F13 90.000(1) . . ?
F12' P3 F13 90.000(1) 14_655 . ?
F11 P3 F13 89.9(5) . . ?
F11 P3 F13 89.9(5) 14_655 . ?
F11 P3 F13 90.1(5) 7 . ?
F11 P3 F13 90.1(5) 12_655 . ?
F13 P3 F13 180.0 7 . ?
F16 P4 F16 44.0(10) . 12 ?
F16 P4 F15 156.7(7) . 12 ?
F16 P4 F15 115.2(6) 12 12 ?
F16 P4 F15 115.2(6) . . ?
F16 P4 F15 156.7(7) 12 . ?
F15 P4 F15 87.1(7) 12 . ?
F16 P4 F14 97.0(5) . . ?
F16 P4 F14 81.9(5) 12 . ?
F15 P4 F14 87.8(3) 12 . ?
F15 P4 F14 93.0(4) . . ?
F16 P4 F14 81.9(5) . 12 ?
F16 P4 F14 97.0(5) 12 12 ?
F15 P4 F14 93.0(4) 12 12 ?
F15 P4 F14 87.8(3) . 12 ?
F14 P4 F14 178.8(5) . 12 ?
F15 P4 F16' 156.9(6) 12 . ?
F15 P4 F16' 70.8(6) . . ?
F14 P4 F16' 86.5(5) . . ?
F14 P4 F16' 93.1(5) 12 . ?
F15 P4 F16' 70.8(6) 12 12 ?
F15 P4 F16' 156.9(6) . 12 ?
F14 P4 F16' 93.1(5) . 12 ?
F14 P4 F16' 86.5(5) 12 12 ?
F16' P4 F16' 131.8(9) . 12 ?
F20 P5 F19 91.2(7) . . ?
F20' P5 F17 90.5(6) . . ?
F20 P5 F17 90.6(6) . . ?
F19 P5 F17 89.8(6) . . ?
F20' P5 F18 90.1(6) . . ?
F20 P5 F18 90.0(6) . . ?
F19 P5 F18 90.0(6) . . ?
F17 P5 F18 179.4(7) . . ?
F20' P5 F21' 91.5(7) . . ?
F17 P5 F21' 90.0(6) . . ?
F18 P5 F21' 89.7(6) . . ?
F20' P5 F22' 178.3(9) . . ?
F17 P5 F22' 89.6(6) . . ?
F18 P5 F22' 89.9(6) . . ?
F21' P5 F22' 90.2(7) . . ?
F20' P5 F19' 89.7(7) . . ?
F17 P5 F19' 90.2(6) . . ?
F18 P5 F19' 90.0(6) . . ?
F21' P5 F19' 178.7(9) . . ?
F22' P5 F19' 88.6(7) . . ?
F20 P5 F22 177.7(9) . . ?
F19 P5 F22 90.7(7) . . ?
F17 P5 F22 90.6(6) . . ?
F18 P5 F22 88.9(6) . . ?
F20 P5 F21 89.8(7) . . ?
F19 P5 F21 179.0(10) . . ?
F17 P5 F21 89.9(6) . . ?
F18 P5 F21 90.3(6) . . ?
F22 P5 F21 88.3(7) . . ?
F11' F11' P3 81.1(12) 12_655 . ?
F16 F16 P4 68.0(5) 12 . ?
C1 N1 C2 110.9(7) . . ?
C1 N1 C22 124.3(7) . 4_556 ?
C2 N1 C22 124.8(7) . 4_556 ?
C1 N2 C7 110.2(6) . . ?
C1 N2 C8 123.8(7) . . ?
C7 N2 C8 126.0(7) . . ?
C12 N3 C13 109.7(7) . . ?
C12 N3 C11 124.3(7) . . ?
C13 N3 C11 126.0(7) . . ?
C12 N4 C18 110.6(8) . . ?
C12 N4 C19 125.3(9) . . ?
C18 N4 C19 124.1(8) . . ?
C34 N5 C35 110.0(13) . . ?
C34 N5 C33 125.8(12) . . ?
C35 N5 C33 124.1(14) . . ?
C34 N6 C40 104.7(13) . . ?
C34 N6 C41 127.1(13) . . ?
C40 N6 C41 126.9(11) . . ?
C23 N7 C29 110.4(8) . . ?
C23 N7 C30 125.3(8) . . ?
C29 N7 C30 123.7(7) . . ?
C23 N8 C24 110.3(8) . . ?
C23 N8 C66 124.9(8) . . ?
C24 N8 C66 124.8(9) . . ?
C56 N9 C62 111.1(12) . . ?
C56 N9 C63 120.8(11) . . ?
C62 N9 C63 128.0(12) . . ?
C56 N10 C57 111.5(13) . . ?
C56 N10 C55 122.6(14) . . ?
C57 N10 C55 125.8(13) . . ?
C45 N11 C51 109.2(13) . . ?
C45 N11 C52 122.1(15) . . ?
C51 N11 C52 128.4(14) . . ?
C45 N12 C46 110.1(12) . . ?
C45 N12 C44 125.4(13) . . ?
C46 N12 C44 124.4(14) . . ?
N1 C1 N2 106.7(7) . . ?
N1 C1 Ag1 128.4(6) . . ?
N2 C1 Ag1 124.9(6) . . ?
C3 C2 N1 133.0(8) . . ?
C3 C2 C7 120.8(8) . . ?
N1 C2 C7 106.2(7) . . ?
C4 C3 C2 117.0(9) . . ?
C4 C3 H3 121.5 . . ?
C2 C3 H3 121.5 . . ?
C3 C4 C5 122.9(9) . . ?
C3 C4 H4 118.5 . . ?
C5 C4 H4 118.5 . . ?
C4 C5 C6 120.9(9) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C5 C6 C7 116.5(9) . . ?
C5 C6 H6 121.7 . . ?
C7 C6 H6 121.7 . . ?
N2 C7 C6 132.1(8) . . ?
N2 C7 C2 106.1(7) . . ?
C6 C7 C2 121.7(7) . . ?
N2 C8 C9 112.8(6) . . ?
N2 C8 H8A 109.0 . . ?
C9 C8 H8A 109.0 . . ?
N2 C8 H8B 109.0 . . ?
C9 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
C8 C9 C10 111.1(6) . . ?
C8 C9 H9A 109.4 . . ?
C10 C9 H9A 109.4 . . ?
C8 C9 H9B 109.4 . . ?
C10 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
C11 C10 C9 113.0(7) . . ?
C11 C10 H10A 109.0 . . ?
C9 C10 H10A 109.0 . . ?
C11 C10 H10B 109.0 . . ?
C9 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
N3 C11 C10 113.4(7) . . ?
N3 C11 H11A 108.9 . . ?
C10 C11 H11A 108.9 . . ?
N3 C11 H11B 108.9 . . ?
C10 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
N3 C12 N4 106.3(8) . . ?
N3 C12 Ag2 129.4(6) . . ?
N4 C12 Ag2 124.3(7) . . ?
C18 C13 C14 122.3(8) . . ?
C18 C13 N3 107.0(8) . . ?
C14 C13 N3 130.6(8) . . ?
C15 C14 C13 114.3(9) . . ?
C15 C14 H14 122.8 . . ?
C13 C14 H14 122.8 . . ?
C16 C15 C14 124.3(10) . . ?
C16 C15 H15 117.9 . . ?
C14 C15 H15 117.9 . . ?
C15 C16 C17 119.7(9) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C18 C17 C16 117.5(10) . . ?
C18 C17 H17 121.2 . . ?
C16 C17 H17 121.2 . . ?
C13 C18 C17 121.9(10) . . ?
C13 C18 N4 106.3(8) . . ?
C17 C18 N4 131.8(9) . . ?
N4 C19 C20 109.7(8) . . ?
N4 C19 H19A 109.7 . . ?
C20 C19 H19A 109.7 . . ?
N4 C19 H19B 109.7 . . ?
C20 C19 H19B 109.7 . . ?
H19A C19 H19B 108.2 . . ?
C21 C20 C19 110.4(13) . . ?
C21 C20 H20A 109.6 . . ?
C19 C20 H20A 109.6 . . ?
C21 C20 H20B 109.6 . . ?
C19 C20 H20B 109.6 . . ?
H20A C20 H20B 108.1 . . ?
C20 C21 C22 112.2(10) . . ?
C20 C21 H21A 109.2 . . ?
C22 C21 H21A 109.2 . . ?
C20 C21 H21B 109.2 . . ?
C22 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
N1 C22 C21 106.8(9) 4_556 . ?
N1 C22 H22A 110.4 4_556 . ?
C21 C22 H22A 110.4 . . ?
N1 C22 H22B 110.4 4_556 . ?
C21 C22 H22B 110.4 . . ?
H22A C22 H22B 108.6 . . ?
N7 C23 N8 106.9(8) . . ?
N7 C23 Ag2 120.9(7) . . ?
N8 C23 Ag2 131.7(6) . . ?
N8 C24 C29 106.9(8) . . ?
N8 C24 C25 132.2(9) . . ?
C29 C24 C25 121.0(8) . . ?
C26 C25 C24 116.7(10) . . ?
C26 C25 H25 121.7 . . ?
C24 C25 H25 121.7 . . ?
C27 C26 C25 120.9(10) . . ?
C27 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C28 C27 C26 123.8(10) . . ?
C28 C27 H27 118.1 . . ?
C26 C27 H27 118.1 . . ?
C27 C28 C29 115.2(10) . . ?
C27 C28 H28 122.4 . . ?
C29 C28 H28 122.4 . . ?
C24 C29 N7 105.6(7) . . ?
C24 C29 C28 122.4(9) . . ?
N7 C29 C28 131.9(9) . . ?
N7 C30 C31 109.3(9) . . ?
N7 C30 H30A 109.8 . . ?
C31 C30 H30A 109.8 . . ?
N7 C30 H30B 109.8 . . ?
C31 C30 H30B 109.8 . . ?
H30A C30 H30B 108.3 . . ?
C32 C31 C30 112.5(9) . . ?
C32 C31 H31A 109.1 . . ?
C30 C31 H31A 109.1 . . ?
C32 C31 H31B 109.1 . . ?
C30 C31 H31B 109.1 . . ?
H31A C31 H31B 107.8 . . ?
C31 C32 C33 112.8(10) . . ?
C31 C32 H32A 109.0 . . ?
C33 C32 H32A 109.0 . . ?
C31 C32 H32B 109.0 . . ?
C33 C32 H32B 109.0 . . ?
H32A C32 H32B 107.8 . . ?
N5 C33 C32 111.9(10) . . ?
N5 C33 H33A 109.2 . . ?
C32 C33 H33A 109.2 . . ?
N5 C33 H33B 109.2 . . ?
C32 C33 H33B 109.2 . . ?
H33A C33 H33B 107.9 . . ?
N5 C34 N6 110.3(13) . . ?
N5 C34 Ag3' 120.9(11) . . ?
N6 C34 Ag3' 126.3(12) . . ?
N5 C34 Ag3 131.2(10) . . ?
N6 C34 Ag3 117.9(11) . . ?
C40 C35 C36 122.4(14) . . ?
C40 C35 N5 105.9(15) . . ?
C36 C35 N5 131.6(15) . . ?
C35 C36 C37 118.2(18) . . ?
C35 C36 H36 120.9 . . ?
C37 C36 H36 120.9 . . ?
C36 C37 C38 118.4(18) . . ?
C36 C37 H37 120.8 . . ?
C38 C37 H37 120.8 . . ?
C39 C38 C37 124.4(16) . . ?
C39 C38 H38 117.8 . . ?
C37 C38 H38 117.8 . . ?
C38 C39 C40 113.5(17) . . ?
C38 C39 H39 123.3 . . ?
C40 C39 H39 123.3 . . ?
C35 C40 N6 108.9(12) . . ?
C35 C40 C39 122.8(17) . . ?
N6 C40 C39 128.2(16) . . ?
N6 C41 C42 114.3(11) . . ?
N6 C41 H41A 108.7 . . ?
C42 C41 H41A 108.7 . . ?
N6 C41 H41B 108.7 . . ?
C42 C41 H41B 108.7 . . ?
H41A C41 H41B 107.6 . . ?
C43 C42 C41 114.4(13) . . ?
C43 C42 H42A 108.6 . . ?
C41 C42 H42A 108.6 . . ?
C43 C42 H42B 108.6 . . ?
C41 C42 H42B 108.6 . . ?
H42A C42 H42B 107.6 . . ?
C42 C43 C44 115.7(13) . . ?
C42 C43 H43A 108.4 . . ?
C44 C43 H43A 108.4 . . ?
C42 C43 H43B 108.4 . . ?
C44 C43 H43B 108.4 . . ?
H43A C43 H43B 107.4 . . ?
N12 C44 C43 111.0(11) . . ?
N12 C44 H44A 109.4 . . ?
C43 C44 H44A 109.4 . . ?
N12 C44 H44B 109.4 . . ?
C43 C44 H44B 109.4 . . ?
H44A C44 H44B 108.0 . . ?
N11 C45 N12 105.2(13) . . ?
N11 C45 Ag4 126.7(11) . . ?
N12 C45 Ag4 127.7(10) . . ?
N11 C45 Ag4' 133.1(10) . . ?
N12 C45 Ag4' 116.1(11) . . ?
C51 C46 C47 124.1(17) . . ?
C51 C46 N12 105.8(15) . . ?
C47 C46 N12 129.8(16) . . ?
C46 C47 C48 112.0(18) . . ?
C46 C47 H47 124.0 . . ?
C48 C47 H47 124.0 . . ?
C49 C48 C47 122(2) . . ?
C49 C48 H48 119.0 . . ?
C47 C48 H48 119.0 . . ?
C50 C49 C48 126(2) . . ?
C50 C49 H49 117.2 . . ?
C48 C49 H49 117.2 . . ?
C49 C50 C51 113(2) . . ?
C49 C50 H50 123.4 . . ?
C51 C50 H50 123.4 . . ?
C46 C51 N11 109.4(15) . . ?
C46 C51 C50 123.0(19) . . ?
N11 C51 C50 127.5(19) . . ?
N11 C52 C53 112.1(14) . . ?
N11 C52 H52A 109.2 . . ?
C53 C52 H52A 109.2 . . ?
N11 C52 H52B 109.2 . . ?
C53 C52 H52B 109.2 . . ?
H52A C52 H52B 107.9 . . ?
C52 C53 C54 108.0(12) . . ?
C52 C53 H53A 110.1 . . ?
C54 C53 H53A 110.1 . . ?
C52 C53 H53B 110.1 . . ?
C54 C53 H53B 110.1 . . ?
H53A C53 H53B 108.4 . . ?
C55 C54 C53 106.4(11) . . ?
C55 C54 H54A 110.5 . . ?
C53 C54 H54A 110.5 . . ?
C55 C54 H54B 110.5 . . ?
C53 C54 H54B 110.5 . . ?
H54A C54 H54B 108.6 . . ?
N10 C55 C54 112.2(11) . . ?
N10 C55 H55A 109.2 . . ?
C54 C55 H55A 109.2 . . ?
N10 C55 H55B 109.2 . . ?
C54 C55 H55B 109.2 . . ?
H55A C55 H55B 107.9 . . ?
N10 C56 N9 103.4(12) . . ?
N10 C56 Ag3 128.5(10) . . ?
N9 C56 Ag3 126.6(9) . . ?
N10 C56 Ag3' 135.3(11) . . ?
N9 C56 Ag3' 121.2(9) . . ?
C62 C57 N10 106.9(14) . . ?
C62 C57 C58 123.5(19) . . ?
N10 C57 C58 129.6(17) . . ?
C59 C58 C57 109.8(19) . . ?
C59 C58 H58 125.1 . . ?
C57 C58 H58 125.1 . . ?
C60 C59 C58 131(2) . . ?
C60 C59 H59 114.7 . . ?
C58 C59 H59 114.7 . . ?
C59 C60 C61 118.5(19) . . ?
C59 C60 H60 120.7 . . ?
C61 C60 H60 120.7 . . ?
C60 C61 C62 113.8(17) . . ?
C60 C61 H61 123.1 . . ?
C62 C61 H61 123.1 . . ?
C57 C62 N9 107.0(14) . . ?
C57 C62 C61 123.8(16) . . ?
N9 C62 C61 129.2(16) . . ?
N9 C63 C64 114.9(9) . . ?
N9 C63 H63A 108.5 . . ?
C64 C63 H63A 108.5 . . ?
N9 C63 H63B 108.5 . . ?
C64 C63 H63B 108.5 . . ?
H63A C63 H63B 107.5 . . ?
C65 C64 C63 111.7(8) . . ?
C65 C64 H64A 109.3 . . ?
C63 C64 H64A 109.3 . . ?
C65 C64 H64B 109.3 . . ?
C63 C64 H64B 109.3 . . ?
H64A C64 H64B 107.9 . . ?
C64 C65 C66 117.1(8) . . ?
C64 C65 H65A 108.0 . . ?
C66 C65 H65A 108.0 . . ?
C64 C65 H65B 108.0 . . ?
C66 C65 H65B 108.0 . . ?
H65A C65 H65B 107.3 . . ?
N8 C66 C65 111.9(8) . . ?
N8 C66 H66A 109.2 . . ?
C65 C66 H66A 109.2 . . ?
N8 C66 H66B 109.2 . . ?
C65 C66 H66B 109.2 . . ?
H66A C66 H66B 107.9 . . ?

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
F11' P3 F11' F11' 127(7) 14_655 . . 12_655 ?
F11' P3 F11' F11' -143(7) 7 . . 12_655 ?
F12' P3 F11' F11' 37(7) . . . 12_655 ?
F12' P3 F11' F11' -143(7) 14_655 . . 12_655 ?
F13 P3 F11' F11' 127(7) 7 . . 12_655 ?
F13 P3 F11' F11' -53(7) . . . 12_655 ?
F15 P4 F16 F16 30(2) 12 . . 12 ?
F15 P4 F16 F16 -167.2(10) . . . 12 ?
F14 P4 F16 F16 -70.5(12) . . . 12 ?
F14 P4 F16 F16 109.0(12) 12 . . 12 ?
C2 N1 C1 N2 0.4(8) . . . . ?
C22 N1 C1 N2 -176.0(8) 4_556 . . . ?
C2 N1 C1 Ag1 176.5(6) . . . . ?
C22 N1 C1 Ag1 0.1(12) 4_556 . . . ?
C7 N2 C1 N1 -0.8(8) . . . . ?
C8 N2 C1 N1 -177.9(6) . . . . ?
C7 N2 C1 Ag1 -177.1(5) . . . . ?
C8 N2 C1 Ag1 5.8(10) . . . . ?
C1 N1 C2 C3 -177.9(9) . . . . ?
C22 N1 C2 C3 -1.6(15) 4_556 . . . ?
C1 N1 C2 C7 0.2(9) . . . . ?
C22 N1 C2 C7 176.5(8) 4_556 . . . ?
N1 C2 C3 C4 176.5(9) . . . . ?
C7 C2 C3 C4 -1.4(14) . . . . ?
C2 C3 C4 C5 3.7(17) . . . . ?
C3 C4 C5 C6 -3.4(18) . . . . ?
C4 C5 C6 C7 0.6(15) . . . . ?
C1 N2 C7 C6 179.6(8) . . . . ?
C8 N2 C7 C6 -3.3(13) . . . . ?
C1 N2 C7 C2 0.9(8) . . . . ?
C8 N2 C7 C2 178.0(7) . . . . ?
C5 C6 C7 N2 -177.1(9) . . . . ?
C5 C6 C7 C2 1.5(13) . . . . ?
C3 C2 C7 N2 177.8(8) . . . . ?
N1 C2 C7 N2 -0.6(8) . . . . ?
C3 C2 C7 C6 -1.1(13) . . . . ?
N1 C2 C7 C6 -179.6(7) . . . . ?
C1 N2 C8 C9 87.9(9) . . . . ?
C7 N2 C8 C9 -88.8(9) . . . . ?
N2 C8 C9 C10 -171.0(7) . . . . ?
C8 C9 C10 C11 179.3(7) . . . . ?
C12 N3 C11 C10 -80.1(10) . . . . ?
C13 N3 C11 C10 96.6(10) . . . . ?
C9 C10 C11 N3 -54.3(10) . . . . ?
C13 N3 C12 N4 1.5(9) . . . . ?
C11 N3 C12 N4 178.7(7) . . . . ?
C13 N3 C12 Ag2 -178.4(6) . . . . ?
C11 N3 C12 Ag2 -1.2(12) . . . . ?
C18 N4 C12 N3 0.4(9) . . . . ?
C19 N4 C12 N3 -178.1(8) . . . . ?
C18 N4 C12 Ag2 -179.7(6) . . . . ?
C19 N4 C12 Ag2 1.7(12) . . . . ?
C12 N3 C13 C18 -2.8(9) . . . . ?
C11 N3 C13 C18 -180.0(8) . . . . ?
C12 N3 C13 C14 180.0(9) . . . . ?
C11 N3 C13 C14 2.9(14) . . . . ?
C18 C13 C14 C15 0.4(13) . . . . ?
N3 C13 C14 C15 177.2(8) . . . . ?
C13 C14 C15 C16 -1.5(14) . . . . ?
C14 C15 C16 C17 1.4(16) . . . . ?
C15 C16 C17 C18 -0.2(15) . . . . ?
C14 C13 C18 C17 0.8(14) . . . . ?
N3 C13 C18 C17 -176.7(8) . . . . ?
C14 C13 C18 N4 -179.6(8) . . . . ?
N3 C13 C18 N4 3.0(9) . . . . ?
C16 C17 C18 C13 -0.9(15) . . . . ?
C16 C17 C18 N4 179.6(10) . . . . ?
C12 N4 C18 C13 -2.1(10) . . . . ?
C19 N4 C18 C13 176.4(8) . . . . ?
C12 N4 C18 C17 177.4(10) . . . . ?
C19 N4 C18 C17 -4.1(16) . . . . ?
C12 N4 C19 C20 98.4(12) . . . . ?
C18 N4 C19 C20 -79.9(13) . . . . ?
N4 C19 C20 C21 -72.4(16) . . . . ?
C19 C20 C21 C22 174.9(10) . . . . ?
C20 C21 C22 N1 176.1(11) . . . 4_556 ?
C29 N7 C23 N8 -0.3(10) . . . . ?
C30 N7 C23 N8 -171.6(8) . . . . ?
C29 N7 C23 Ag2 -172.7(6) . . . . ?
C30 N7 C23 Ag2 16.0(12) . . . . ?
C24 N8 C23 N7 -0.6(10) . . . . ?
C66 N8 C23 N7 176.8(8) . . . . ?
C24 N8 C23 Ag2 170.7(6) . . . . ?
C66 N8 C23 Ag2 -11.9(13) . . . . ?
C23 N8 C24 C29 1.3(10) . . . . ?
C66 N8 C24 C29 -176.1(8) . . . . ?
C23 N8 C24 C25 -177.6(9) . . . . ?
C66 N8 C24 C25 5.0(15) . . . . ?
N8 C24 C25 C26 176.9(9) . . . . ?
C29 C24 C25 C26 -1.9(13) . . . . ?
C24 C25 C26 C27 0.5(14) . . . . ?
C25 C26 C27 C28 1.3(16) . . . . ?
C26 C27 C28 C29 -1.6(15) . . . . ?
N8 C24 C29 N7 -1.4(9) . . . . ?
C25 C24 C29 N7 177.7(8) . . . . ?
N8 C24 C29 C28 -177.4(8) . . . . ?
C25 C24 C29 C28 1.6(13) . . . . ?
C23 N7 C29 C24 1.1(10) . . . . ?
C30 N7 C29 C24 172.5(8) . . . . ?
C23 N7 C29 C28 176.6(9) . . . . ?
C30 N7 C29 C28 -12.0(15) . . . . ?
C27 C28 C29 C24 0.1(14) . . . . ?
C27 C28 C29 N7 -174.8(9) . . . . ?
C23 N7 C30 C31 89.3(11) . . . . ?
C29 N7 C30 C31 -80.9(10) . . . . ?
N7 C30 C31 C32 -67.8(14) . . . . ?
C30 C31 C32 C33 -179.2(12) . . . . ?
C34 N5 C33 C32 99.0(16) . . . . ?
C35 N5 C33 C32 -85.2(14) . . . . ?
C31 C32 C33 N5 -176.5(13) . . . . ?
C35 N5 C34 N6 2.7(14) . . . . ?
C33 N5 C34 N6 179.0(9) . . . . ?
C35 N5 C34 Ag3' 165.9(8) . . . . ?
C33 N5 C34 Ag3' -17.7(18) . . . . ?
C35 N5 C34 Ag3 173.7(9) . . . . ?
C33 N5 C34 Ag3 -10(2) . . . . ?
C40 N6 C34 N5 -3.2(13) . . . . ?
C41 N6 C34 N5 -171.4(11) . . . . ?
C40 N6 C34 Ag3' -165.4(9) . . . . ?
C41 N6 C34 Ag3' 26.4(17) . . . . ?
C40 N6 C34 Ag3 -175.6(7) . . . . ?
C41 N6 C34 Ag3 16.2(15) . . . . ?
C34 N5 C35 C40 -1.0(14) . . . . ?
C33 N5 C35 C40 -177.4(10) . . . . ?
C34 N5 C35 C36 178.1(14) . . . . ?
C33 N5 C35 C36 1.7(19) . . . . ?
C40 C35 C36 C37 1(2) . . . . ?
N5 C35 C36 C37 -177.9(12) . . . . ?
C35 C36 C37 C38 -4(2) . . . . ?
C36 C37 C38 C39 7(2) . . . . ?
C37 C38 C39 C40 -5(2) . . . . ?
C36 C35 C40 N6 179.7(11) . . . . ?
N5 C35 C40 N6 -1.1(13) . . . . ?
C36 C35 C40 C39 0(2) . . . . ?
N5 C35 C40 C39 179.3(11) . . . . ?
C34 N6 C40 C35 2.6(13) . . . . ?
C41 N6 C40 C35 170.8(11) . . . . ?
C34 N6 C40 C39 -177.9(12) . . . . ?
C41 N6 C40 C39 -9.7(19) . . . . ?
C38 C39 C40 C35 2(2) . . . . ?
C38 C39 C40 N6 -177.7(13) . . . . ?
C34 N6 C41 C42 86.0(15) . . . . ?
C40 N6 C41 C42 -79.7(15) . . . . ?
N6 C41 C42 C43 -175.8(11) . . . . ?
C41 C42 C43 C44 177.6(11) . . . . ?
C45 N12 C44 C43 -83.3(19) . . . . ?
C46 N12 C44 C43 91.9(17) . . . . ?
C42 C43 C44 N12 -57.6(18) . . . . ?
C51 N11 C45 N12 -0.4(14) . . . . ?
C52 N11 C45 N12 -174.7(12) . . . . ?
C51 N11 C45 Ag4 172.8(9) . . . . ?
C52 N11 C45 Ag4 -1.5(18) . . . . ?
C51 N11 C45 Ag4' 150.9(14) . . . . ?
C52 N11 C45 Ag4' -23(2) . . . . ?
C46 N12 C45 N11 -2.8(14) . . . . ?
C44 N12 C45 N11 173.0(13) . . . . ?
C46 N12 C45 Ag4 -176.0(9) . . . . ?
C44 N12 C45 Ag4 0(2) . . . . ?
C46 N12 C45 Ag4' -159.8(10) . . . . ?
C44 N12 C45 Ag4' 16.0(18) . . . . ?
C45 N12 C46 C51 5.1(15) . . . . ?
C44 N12 C46 C51 -170.8(14) . . . . ?
C45 N12 C46 C47 178.8(13) . . . . ?
C44 N12 C46 C47 3(2) . . . . ?
C51 C46 C47 C48 -2.6(19) . . . . ?
N12 C46 C47 C48 -175.3(13) . . . . ?
C46 C47 C48 C49 4(2) . . . . ?
C47 C48 C49 C50 -5(3) . . . . ?
C48 C49 C50 C51 5(3) . . . . ?
C47 C46 C51 N11 -179.4(11) . . . . ?
N12 C46 C51 N11 -5.2(15) . . . . ?
C47 C46 C51 C50 2(2) . . . . ?
N12 C46 C51 C50 176.6(12) . . . . ?
C45 N11 C51 C46 3.7(15) . . . . ?
C52 N11 C51 C46 177.5(12) . . . . ?
C45 N11 C51 C50 -178.3(13) . . . . ?
C52 N11 C51 C50 -4(2) . . . . ?
C49 C50 C51 C46 -3(2) . . . . ?
C49 C50 C51 N11 179.1(14) . . . . ?
C45 N11 C52 C53 107.2(16) . . . . ?
C51 N11 C52 C53 -66.0(19) . . . . ?
N11 C52 C53 C54 -68.4(18) . . . . ?
C52 C53 C54 C55 -177.7(14) . . . . ?
C56 N10 C55 C54 89.9(16) . . . . ?
C57 N10 C55 C54 -88.1(15) . . . . ?
C53 C54 C55 N10 175.6(13) . . . . ?
C57 N10 C56 N9 0.2(12) . . . . ?
C55 N10 C56 N9 -178.1(10) . . . . ?
C57 N10 C56 Ag3 166.7(9) . . . . ?
C55 N10 C56 Ag3 -11.5(17) . . . . ?
C57 N10 C56 Ag3' 177.3(9) . . . . ?
C55 N10 C56 Ag3' -1.0(18) . . . . ?
C62 N9 C56 N10 -0.9(11) . . . . ?
C63 N9 C56 N10 179.5(8) . . . . ?
C62 N9 C56 Ag3 -167.8(8) . . . . ?
C63 N9 C56 Ag3 12.6(14) . . . . ?
C62 N9 C56 Ag3' -178.5(7) . . . . ?
C63 N9 C56 Ag3' 1.8(12) . . . . ?
C56 N10 C57 C62 0.6(13) . . . . ?
C55 N10 C57 C62 178.8(10) . . . . ?
C56 N10 C57 C58 -178.5(12) . . . . ?
C55 N10 C57 C58 0(2) . . . . ?
C62 C57 C58 C59 -2.8(19) . . . . ?
N10 C57 C58 C59 176.2(13) . . . . ?
C57 C58 C59 C60 3(3) . . . . ?
C58 C59 C60 C61 -1(3) . . . . ?
C59 C60 C61 C62 -1(2) . . . . ?
N10 C57 C62 N9 -1.1(12) . . . . ?
C58 C57 C62 N9 178.1(11) . . . . ?
N10 C57 C62 C61 -178.1(10) . . . . ?
C58 C57 C62 C61 1.1(19) . . . . ?
C56 N9 C62 C57 1.3(12) . . . . ?
C63 N9 C62 C57 -179.1(9) . . . . ?
C56 N9 C62 C61 178.0(10) . . . . ?
C63 N9 C62 C61 -2.4(17) . . . . ?
C60 C61 C62 C57 0.9(17) . . . . ?
C60 C61 C62 N9 -175.4(11) . . . . ?
C56 N9 C63 C64 81.6(12) . . . . ?
C62 N9 C63 C64 -98.0(13) . . . . ?
N9 C63 C64 C65 -169.9(10) . . . . ?
C63 C64 C65 C66 -174.9(10) . . . . ?
C23 N8 C66 C65 -87.5(12) . . . . ?
C24 N8 C66 C65 89.5(11) . . . . ?
C64 C65 C66 N8 -52.1(14) . . . . ?

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.324 0.125 0.125 363 111 ' '
2 0.926 0.125 0.125 363 111 ' '
3 0.426 0.125 0.625 363 111 ' '
4 0.824 0.125 0.625 363 111 ' '
5 0.560 0.109 0.381 40 10 ' '
6 0.190 0.109 0.369 41 10 ' '
7 0.060 0.109 0.881 40 10 ' '
8 0.690 0.109 0.869 41 10 ' '
9 0.625 0.125 0.125 17 8 ' '
10 0.125 0.125 0.625 17 8 ' '
11 0.057 0.141 0.369 39 9 ' '
12 0.692 0.141 0.381 39 9 ' '
13 0.557 0.141 0.869 39 9 ' '
14 0.193 0.141 0.881 39 9 ' '
15 0.074 0.375 0.375 363 111 ' '
16 0.676 0.375 0.375 363 111 ' '
17 0.176 0.375 0.875 363 111 ' '
18 0.574 0.375 0.875 363 111 ' '
19 0.940 0.359 0.131 41 10 ' '
20 0.310 0.359 0.119 40 10 ' '
21 0.440 0.359 0.631 41 10 ' '
22 0.810 0.359 0.619 40 10 ' '
23 0.375 0.375 0.375 17 8 ' '
24 0.875 0.375 0.875 17 8 ' '
25 0.443 0.391 0.119 40 9 ' '
26 0.807 0.391 0.131 38 9 ' '
27 0.943 0.391 0.619 40 9 ' '
28 0.307 0.391 0.631 38 9 ' '
29 0.426 0.625 0.125 363 111 ' '
30 0.824 0.625 0.125 363 111 ' '
31 0.324 0.625 0.625 363 111 ' '
32 0.926 0.625 0.625 363 111 ' '
33 0.060 0.609 0.381 40 10 ' '
34 0.690 0.609 0.369 41 10 ' '
35 0.560 0.609 0.881 40 10 ' '
36 0.190 0.609 0.869 41 10 ' '
37 0.125 0.625 0.125 17 8 ' '
38 0.625 0.625 0.625 17 8 ' '
39 0.557 0.642 0.369 39 9 ' '
40 0.193 0.641 0.381 39 9 ' '
41 0.057 0.642 0.869 39 9 ' '
42 0.692 0.641 0.881 39 9 ' '
43 0.176 0.875 0.375 363 111 ' '
44 0.574 0.875 0.375 363 111 ' '
45 0.074 0.875 0.875 363 111 ' '
46 0.676 0.875 0.875 363 111 ' '
47 0.440 0.859 0.131 41 10 ' '
48 0.810 0.859 0.119 40 10 ' '
49 0.940 0.859 0.631 41 10 ' '
50 0.310 0.859 0.619 40 10 ' '
51 0.875 0.875 0.375 17 8 ' '
52 0.375 0.875 0.875 17 8 ' '
53 0.943 0.892 0.119 40 9 ' '
54 0.307 0.891 0.131 38 9 ' '
55 0.443 0.892 0.619 40 9 ' '
56 0.807 0.891 0.631 38 9 ' '
_platon_squeeze_details          
;
;

_refine_diff_density_max         1.577
_refine_diff_density_min         -0.908
_refine_diff_density_rms         0.149

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_11
_database_code_depnum_ccdc_archive 'CCDC 1543860'
_audit_update_record             
;
2017-09-05 deposited with the CCDC.
2017-09-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H48 F12 N8 P2 Pd'
_chemical_formula_weight         1085.24

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

_space_group_crystal_system      tetragonal
_space_group_IT_number           96
_space_group_name_H-M_alt        'P 43 21 2'
_space_group_name_Hall           'P 4nw 2abw'

_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'
'-y+1/2, x+1/2, z+3/4'
'-x, -y, z+1/2'
'y+1/2, -x+1/2, z+1/4'
'x+1/2, -y+1/2, -z+1/4'
'y, x, -z'
'-x+1/2, y+1/2, -z+3/4'
'-y, -x, -z+1/2'

_cell_length_a                   20.0846(7)
_cell_length_b                   20.0846(7)
_cell_length_c                   38.506(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     15533.1(14)
_cell_formula_units_Z            12
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    9935
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      22.49

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_F_000             6624
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.210
_exptl_absorpt_coefficient_mu    0.501
_shelx_estimated_absorpt_T_min   0.881
_shelx_estimated_absorpt_T_max   0.902
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8807
_exptl_absorpt_correction_T_max  0.9020
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            112367
_diffrn_reflns_av_unetI/netI     0.0566
_diffrn_reflns_av_R_equivalents  0.1059
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_theta_min         2.028
_diffrn_reflns_theta_max         25.019
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.976
_reflns_number_total             13712
_reflns_number_gt                11378
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.787
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    0.977

_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       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0982P)²+13.7661P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 4205 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.017(11)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         13712
_refine_ls_number_parameters     926
_refine_ls_number_restraints     208
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0663
_refine_ls_wR_factor_ref         0.1758
_refine_ls_wR_factor_gt          0.1685
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_restrained_S_all      1.147
_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 0.04516(3) 0.51041(3) 0.77122(2) 0.0376(2) Uani 1 1 d . . . . .
N1 N 0.1203(4) 0.5766(5) 0.7112(2) 0.051(2) Uani 1 1 d . . . . .
N2 N 0.1510(4) 0.4735(4) 0.7167(2) 0.043(2) Uani 1 1 d . . . . .
N3 N 0.1663(4) 0.4939(4) 0.8189(2) 0.0408(18) Uani 1 1 d . . . . .
N4 N 0.1309(4) 0.5956(4) 0.8183(2) 0.050(2) Uani 1 1 d . . . . .
N5 N -0.0597(4) 0.5510(4) 0.8246(2) 0.048(2) Uani 1 1 d . . . . .
N6 N -0.0305(4) 0.4501(4) 0.8328(2) 0.055(2) Uani 1 1 d . . . . .
N7 N -0.0747(4) 0.5283(4) 0.7225(2) 0.051(2) Uani 1 1 d . . . . .
N8 N -0.0567(4) 0.4235(4) 0.7338(2) 0.0441(19) Uani 1 1 d . . . . .
F1 F 0.1484(7) 0.7729(7) 0.6446(3) 0.148(4) Uani 1 1 d . . . . .
F2 F 0.0978(4) 0.8643(6) 0.6548(3) 0.119(3) Uani 1 1 d . . . . .
F3 F 0.2068(5) 0.8734(7) 0.6495(2) 0.133(4) Uani 1 1 d . . . . .
F4 F 0.1074(7) 0.7947(6) 0.6942(4) 0.158(5) Uani 1 1 d . U . . .
F5 F 0.2163(6) 0.7963(8) 0.6907(4) 0.169(5) Uani 1 1 d . . . . .
F6 F 0.1605(8) 0.8865(7) 0.7010(3) 0.157(5) Uani 1 1 d . . . . .
F7 F 0.2269(6) 0.2289(5) 0.6245(2) 0.121(3) Uani 1 1 d . . . . .
F8 F 0.3306(6) 0.2599(5) 0.6120(2) 0.118(4) Uani 1 1 d . . . . .
F9 F 0.2530(5) 0.3372(4) 0.6168(2) 0.094(3) Uani 1 1 d . . . . .
F10 F 0.3053(5) 0.2213(5) 0.6654(2) 0.119(3) Uani 1 1 d . U . . .
F11 F 0.2278(5) 0.2987(4) 0.6700(2) 0.104(3) Uani 1 1 d . . . . .
F12 F 0.3299(5) 0.3286(6) 0.6590(2) 0.123(4) Uani 1 1 d . . . . .
F13 F 0.1560(10) 0.1691(10) 0.7947(6) 0.179(6) Uani 0.652(9) 1 d D U P A 1
F14 F 0.0443(11) 0.2365(10) 0.7560(5) 0.196(6) Uani 0.652(9) 1 d D U P A 1
F15 F 0.1097(11) 0.2776(8) 0.7952(6) 0.176(6) Uani 0.652(9) 1 d D U P A 1
F16 F 0.1542(10) 0.2261(9) 0.7501(5) 0.181(6) Uani 0.652(9) 1 d D U P A 1
F17 F 0.0840(10) 0.1423(8) 0.7574(5) 0.163(5) Uani 0.652(9) 1 d D U P A 1
F18 F 0.0547(11) 0.1874(9) 0.8076(5) 0.177(5) Uani 0.652(9) 1 d D U P A 1
F13' F 0.1631(13) 0.1893(18) 0.7610(9) 0.179(6) Uani 0.348(9) 1 d D . P A 2
F14' F 0.0457(17) 0.2227(17) 0.8104(8) 0.196(6) Uani 0.348(9) 1 d D . P A 2
F15' F 0.1537(16) 0.2333(18) 0.8124(7) 0.176(6) Uani 0.348(9) 1 d D . P A 2
F16' F 0.0926(15) 0.2776(10) 0.7679(7) 0.181(6) Uani 0.348(9) 1 d D . P A 2
F17' F 0.0557(16) 0.1695(15) 0.7577(9) 0.163(5) Uani 0.348(9) 1 d D . P A 2
F18' F 0.0969(15) 0.2773(10) 0.7658(7) 0.177(5) Uani 0.348(9) 1 d D . P A 2
P1 P 0.1566(2) 0.8323(3) 0.67328(12) 0.0928(12) Uani 1 1 d . U . . .
P2 P 0.2789(2) 0.27985(18) 0.64121(9) 0.0826(12) Uani 1 1 d . . . . .
P3 P 0.1009(4) 0.2077(3) 0.7804(2) 0.155(3) Uani 1 1 d D . . . .
C1 C 0.1114(5) 0.5207(5) 0.7294(3) 0.042(2) Uani 1 1 d . . . . .
C2 C 0.1687(5) 0.5654(6) 0.6856(3) 0.050(3) Uani 1 1 d . . . . .
C3 C 0.1966(7) 0.6069(7) 0.6608(3) 0.070(3) Uani 1 1 d . . . . .
H3 H 0.1850 0.6516 0.6588 0.085 Uiso 1 1 calc R U . . .
C4 C 0.2436(6) 0.5768(7) 0.6390(3) 0.062(3) Uani 1 1 d . . . . .
H4 H 0.2631 0.6023 0.6216 0.075 Uiso 1 1 calc R U . . .
C5 C 0.2618(6) 0.5127(8) 0.6420(3) 0.068(3) Uani 1 1 d . . . . .
H5 H 0.2926 0.4954 0.6264 0.082 Uiso 1 1 calc R U . . .
C6 C 0.2365(6) 0.4718(7) 0.6674(4) 0.070(4) Uani 1 1 d . . . . .
H6 H 0.2504 0.4279 0.6700 0.085 Uiso 1 1 calc R U . . .
C7 C 0.1881(5) 0.5004(6) 0.6894(3) 0.055(3) Uani 1 1 d . . . . .
C8 C 0.1567(7) 0.4072(5) 0.7284(3) 0.064(3) Uani 1 1 d . . . . .
H8A H 0.1495 0.3778 0.7087 0.077 Uiso 1 1 calc R U . . .
H8B H 0.1214 0.3988 0.7450 0.077 Uiso 1 1 calc R U . . .
C9 C 0.2181(8) 0.3900(6) 0.7440(4) 0.082(4) Uani 1 1 d . . . . .
H9A H 0.2531 0.3930 0.7268 0.099 Uiso 1 1 calc R U . . .
H9B H 0.2159 0.3440 0.7518 0.099 Uiso 1 1 calc R U . . .
C10 C 0.2356(6) 0.4321(6) 0.7736(3) 0.067(3) Uani 1 1 d . U . . .
H10A H 0.2392 0.4778 0.7656 0.081 Uiso 1 1 calc R U . . .
H10B H 0.2790 0.4187 0.7821 0.081 Uiso 1 1 calc R U . . .
C11 C 0.1829(7) 0.4296(6) 0.8057(3) 0.070(3) Uani 1 1 d . U . . .
H11A H 0.1425 0.4076 0.7979 0.084 Uiso 1 1 calc R U . . .
H11B H 0.2018 0.4031 0.8243 0.084 Uiso 1 1 calc R U . . .
C12 C 0.1201(5) 0.5342(4) 0.8043(2) 0.037(2) Uani 1 1 d . . . . .
C13 C 0.2067(5) 0.5284(5) 0.8418(2) 0.041(2) Uani 1 1 d . . . . .
C14 C 0.2573(5) 0.5091(6) 0.8631(3) 0.051(3) Uani 1 1 d . . . . .
H14 H 0.2725 0.4654 0.8636 0.062 Uiso 1 1 calc R U . . .
C15 C 0.2852(5) 0.5580(6) 0.8841(3) 0.051(3) Uani 1 1 d . . . . .
H15 H 0.3200 0.5465 0.8988 0.062 Uiso 1 1 calc R U . . .
C16 C 0.2638(6) 0.6205(7) 0.8838(4) 0.074(4) Uani 1 1 d . . . . .
H16 H 0.2842 0.6518 0.8981 0.089 Uiso 1 1 calc R U . . .
C17 C 0.2118(7) 0.6395(6) 0.8628(4) 0.074(4) Uani 1 1 d . . . . .
H17 H 0.1962 0.6831 0.8630 0.089 Uiso 1 1 calc R U . . .
C18 C 0.1844(5) 0.5934(5) 0.8422(3) 0.044(2) Uani 1 1 d . . . . .
C19 C 0.0851(6) 0.6543(5) 0.8151(3) 0.060(3) Uani 1 1 d . U . . .
H19A H 0.0620 0.6526 0.7930 0.072 Uiso 1 1 calc R U . . .
H19B H 0.1108 0.6952 0.8159 0.072 Uiso 1 1 calc R U . . .
C20 C 0.0316(6) 0.6536(7) 0.8465(3) 0.068(3) Uani 1 1 d . U . . .
H20A H 0.0304 0.6094 0.8567 0.082 Uiso 1 1 calc R U . . .
H20B H 0.0460 0.6845 0.8644 0.082 Uiso 1 1 calc R U . . .
C21 C -0.0389(6) 0.6728(7) 0.8348(4) 0.073(4) Uani 1 1 d . . . . .
H21A H -0.0677 0.6769 0.8549 0.088 Uiso 1 1 calc R U . . .
H21B H -0.0377 0.7154 0.8230 0.088 Uiso 1 1 calc R U . . .
C22 C -0.0661(8) 0.6204(5) 0.8106(4) 0.078(4) Uani 1 1 d . . . . .
H22A H -0.1128 0.6297 0.8062 0.093 Uiso 1 1 calc R U . . .
H22B H -0.0427 0.6231 0.7886 0.093 Uiso 1 1 calc R U . . .
C23 C -0.0187(4) 0.5026(5) 0.8126(2) 0.039(2) Uani 1 1 d . . . . .
C24 C -0.0989(5) 0.5273(6) 0.8518(3) 0.053(3) Uani 1 1 d . . . . .
C25 C -0.1504(8) 0.5579(8) 0.8715(4) 0.092(5) Uani 1 1 d . . . . .
H25 H -0.1651 0.6010 0.8671 0.110 Uiso 1 1 calc R U . . .
C26 C -0.1770(7) 0.5192(9) 0.8976(3) 0.084(5) Uani 1 1 d . . . . .
H26 H -0.2076 0.5385 0.9127 0.101 Uiso 1 1 calc R U . . .
C27 C -0.1606(7) 0.4537(10) 0.9025(4) 0.095(5) Uani 1 1 d . . . . .
H27 H -0.1834 0.4279 0.9186 0.114 Uiso 1 1 calc R U . . .
C28 C -0.1090(8) 0.4262(8) 0.8829(3) 0.090(5) Uani 1 1 d . . . . .
H28 H -0.0941 0.3834 0.8876 0.108 Uiso 1 1 calc R U . . .
C29 C -0.0811(6) 0.4614(6) 0.8573(3) 0.060(3) Uani 1 1 d . . . . .
C30 C 0.0044(8) 0.3875(6) 0.8315(4) 0.082(4) Uani 1 1 d . . . . .
H30A H 0.0427 0.3909 0.8162 0.099 Uiso 1 1 calc R U . . .
H30B H 0.0198 0.3751 0.8545 0.099 Uiso 1 1 calc R U . . .
C31 C -0.0394(8) 0.3410(9) 0.8192(4) 0.091(5) Uani 1 1 d . . . . .
H31A H -0.0687 0.3300 0.8383 0.109 Uiso 1 1 calc R U . . .
H31B H -0.0135 0.3013 0.8144 0.109 Uiso 1 1 calc R U . . .
C32 C -0.0826(6) 0.3514(6) 0.7887(3) 0.064(3) Uani 1 1 d . . . . .
H32A H -0.1112 0.3896 0.7927 0.077 Uiso 1 1 calc R U . . .
H32B H -0.1106 0.3127 0.7853 0.077 Uiso 1 1 calc R U . . .
C33 C -0.0336(7) 0.3651(6) 0.7512(4) 0.088(4) Uani 1 1 d . U . . .
H33A H 0.0127 0.3707 0.7577 0.106 Uiso 1 1 calc R U . . .
H33B H -0.0368 0.3270 0.7358 0.106 Uiso 1 1 calc R U . . .
C34 C -0.0327(4) 0.4854(5) 0.7398(2) 0.039(2) Uani 1 1 d . . . . .
C35 C -0.1151(5) 0.4255(5) 0.7144(3) 0.045(2) Uani 1 1 d . . . . .
C36 C -0.1569(6) 0.3769(5) 0.7016(3) 0.059(3) Uani 1 1 d . . . . .
H36 H -0.1498 0.3323 0.7070 0.071 Uiso 1 1 calc R U . . .
C37 C -0.2081(6) 0.3951(6) 0.6812(3) 0.061(3) Uani 1 1 d . . . . .
H37 H -0.2348 0.3625 0.6712 0.073 Uiso 1 1 calc R U . . .
C38 C -0.2222(5) 0.4637(6) 0.6747(2) 0.051(3) Uani 1 1 d . . . . .
H38 H -0.2599 0.4760 0.6622 0.062 Uiso 1 1 calc R U . . .
C39 C -0.1793(5) 0.5110(6) 0.6871(3) 0.054(3) Uani 1 1 d . . . . .
H39 H -0.1869 0.5559 0.6826 0.065 Uiso 1 1 calc R U . . .
C40 C -0.1252(5) 0.4916(6) 0.7061(2) 0.045(2) Uani 1 1 d . . . . .
C41 C -0.0604(6) 0.5989(6) 0.7131(4) 0.067(3) Uani 1 1 d . U . . .
H41A H -0.0419 0.6218 0.7330 0.081 Uiso 1 1 calc R U . . .
H41B H -0.1016 0.6210 0.7067 0.081 Uiso 1 1 calc R U . . .
C42 C -0.0081(7) 0.6031(6) 0.6808(3) 0.066(3) Uani 1 1 d . U . . .
H42A H 0.0151 0.5609 0.6786 0.080 Uiso 1 1 calc R U . . .
H42B H -0.0326 0.6106 0.6594 0.080 Uiso 1 1 calc R U . . .
C43 C 0.0419(7) 0.6577(6) 0.6854(4) 0.069(3) Uani 1 1 d . U . . .
H43A H 0.0667 0.6636 0.6640 0.083 Uiso 1 1 calc R U . . .
H43B H 0.0190 0.6991 0.6905 0.083 Uiso 1 1 calc R U . . .
C44 C 0.0887(7) 0.6413(6) 0.7143(3) 0.072(4) Uani 1 1 d . . . . .
H44A H 0.1231 0.6752 0.7152 0.087 Uiso 1 1 calc R U . . .
H44B H 0.0645 0.6429 0.7361 0.087 Uiso 1 1 calc R U . . .
Pd2 Pd 0.05637(3) 1.05637(3) 0.5000 0.0360(2) Uani 1 2 d S T P . .
N9 N 0.1670(4) 1.1473(4) 0.47252(18) 0.0366(17) Uani 1 1 d . . . . .
N10 N 0.1671(4) 0.9523(4) 0.4928(2) 0.0449(19) Uani 1 1 d . . . . .
N11 N 0.1255(4) 0.9549(4) 0.5460(2) 0.051(2) Uani 1 1 d . . . . .
N12 N -0.0622(5) 0.9716(4) 0.5252(3) 0.066(3) Uani 1 1 d . . . . .
C45 C 0.1290(4) 1.1290(4) 0.5000 0.035(3) Uani 1 2 d S T P . .
C46 C 0.2117(4) 1.1984(4) 0.4826(2) 0.037(2) Uani 1 1 d . . . . .
C47 C 0.2598(4) 1.2341(5) 0.4645(3) 0.041(2) Uani 1 1 d . . . . .
H47 H 0.2682 1.2258 0.4411 0.049 Uiso 1 1 calc R U . . .
C48 C 0.2944(5) 1.2820(5) 0.4823(3) 0.052(3) Uani 1 1 d . . . . .
H48 H 0.3266 1.3068 0.4708 0.062 Uiso 1 1 calc R U . . .
C49 C 0.1686(5) 1.1174(5) 0.4385(2) 0.041(2) Uani 1 1 d . . . . .
H49A H 0.1646 1.1522 0.4211 0.050 Uiso 1 1 calc R U . . .
H49B H 0.1305 1.0881 0.4360 0.050 Uiso 1 1 calc R U . . .
C50 C 0.2325(5) 1.0776(6) 0.4316(3) 0.050(3) Uani 1 1 d . . . . .
H50A H 0.2299 1.0576 0.4087 0.061 Uiso 1 1 calc R U . . .
H50B H 0.2703 1.1076 0.4318 0.061 Uiso 1 1 calc R U . . .
C51 C 0.2436(5) 1.0231(5) 0.4584(3) 0.055(3) Uani 1 1 d . . . . .
H51A H 0.2480 1.0428 0.4812 0.066 Uiso 1 1 calc R U . . .
H51B H 0.2845 0.9995 0.4531 0.066 Uiso 1 1 calc R U . . .
C52 C 0.1844(6) 0.9737(5) 0.4581(3) 0.057(3) Uani 1 1 d . . . . .
H52A H 0.1461 0.9949 0.4475 0.068 Uiso 1 1 calc R U . . .
H52B H 0.1961 0.9351 0.4442 0.068 Uiso 1 1 calc R U . . .
C53 C 0.1233(4) 0.9846(5) 0.5134(3) 0.041(2) Uani 1 1 d . . . . .
C54 C 0.1983(5) 0.9016(5) 0.5129(4) 0.059(3) Uani 1 1 d . . . . .
C55 C 0.2482(7) 0.8543(6) 0.5024(4) 0.076(4) Uani 1 1 d . . . . .
H55 H 0.2665 0.8525 0.4802 0.091 Uiso 1 1 calc R U . . .
C56 C 0.2654(8) 0.8123(7) 0.5288(5) 0.088(4) Uani 1 1 d . U . . .
H56 H 0.2986 0.7812 0.5242 0.106 Uiso 1 1 calc R U . . .
C57 C 0.2388(8) 0.8118(7) 0.5608(5) 0.096(5) Uani 1 1 d . . . . .
H57 H 0.2515 0.7795 0.5767 0.116 Uiso 1 1 calc R U . . .
C58 C 0.1915(8) 0.8606(7) 0.5700(5) 0.094(5) Uani 1 1 d . . . . .
H58 H 0.1748 0.8625 0.5925 0.113 Uiso 1 1 calc R U . . .
C59 C 0.1712(5) 0.9039(5) 0.5460(3) 0.055(3) Uani 1 1 d . . . . .
C60 C 0.0828(6) 0.9714(6) 0.5754(3) 0.063(3) Uani 1 1 d . . . . .
H60A H 0.0639 1.0153 0.5719 0.075 Uiso 1 1 calc R U . . .
H60B H 0.1094 0.9726 0.5964 0.075 Uiso 1 1 calc R U . . .
C61 C 0.0275(6) 0.9215(7) 0.5797(4) 0.078(4) Uani 1 1 d . . . . .
H61A H 0.0386 0.8908 0.5983 0.093 Uiso 1 1 calc R U . . .
H61B H 0.0226 0.8959 0.5585 0.093 Uiso 1 1 calc R U . . .
C62 C -0.0386(7) 0.9564(7) 0.5881(4) 0.083(4) Uani 1 1 d . . . . .
H62A H -0.0331 0.9813 0.6095 0.099 Uiso 1 1 calc R U . . .
H62B H -0.0722 0.9226 0.5923 0.099 Uiso 1 1 calc R U . . .
C63 C -0.0648(6) 1.0043(6) 0.5599(3) 0.064(3) Uani 1 1 d . . . . .
H63A H -0.1103 1.0169 0.5652 0.076 Uiso 1 1 calc R U . . .
H63B H -0.0379 1.0444 0.5596 0.076 Uiso 1 1 calc R U . . .
C64 C -0.0165(5) 0.9835(5) 0.5000 0.052(4) Uani 1 2 d S T P . .
C65 C -0.1041(7) 0.9202(7) 0.5153(4) 0.079(4) Uani 1 1 d . U . . .
C66 C -0.1538(7) 0.8890(7) 0.5345(4) 0.092(5) Uani 1 1 d . U . . .
H66 H -0.1652 0.9009 0.5570 0.110 Uiso 1 1 calc R U . . .
C67 C -0.1848(9) 0.8369(9) 0.5156(5) 0.116(6) Uani 1 1 d . U . . .
H67 H -0.2221 0.8167 0.5253 0.139 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 C12 2.029(9) . ?
Pd1 C34 2.039(9) . ?
Pd1 C23 2.051(9) . ?
Pd1 C1 2.100(10) . ?
N1 C1 1.336(13) . ?
N1 C2 1.404(13) . ?
N1 C44 1.451(15) . ?
N2 C1 1.329(12) . ?
N2 C7 1.399(14) . ?
N2 C8 1.411(13) . ?
N3 C12 1.352(11) . ?
N3 C13 1.385(12) . ?
N3 C11 1.429(14) . ?
N4 C12 1.363(12) . ?
N4 C18 1.415(13) . ?
N4 C19 1.500(13) . ?
N5 C23 1.357(12) . ?
N5 C24 1.393(13) . ?
N5 C22 1.500(14) . ?
N6 C23 1.334(12) . ?
N6 C29 1.405(14) . ?
N6 C30 1.439(14) . ?
N7 C34 1.376(12) . ?
N7 C40 1.404(12) . ?
N7 C41 1.492(14) . ?
N8 C34 1.355(12) . ?
N8 C35 1.391(12) . ?
N8 C33 1.428(14) . ?
F1 P1 1.636(13) . ?
F2 P1 1.521(10) . ?
F3 P1 1.591(10) . ?
F4 P1 1.481(13) . ?
F5 P1 1.553(12) . ?
F6 P1 1.526(11) . ?
F7 P2 1.598(10) . ?
F8 P2 1.584(10) . ?
F9 P2 1.574(8) . ?
F10 P2 1.593(9) . ?
F11 P2 1.558(9) . ?
F12 P2 1.574(10) . ?
F13 P3 1.459(18) . ?
F14 P3 1.585(18) . ?
F15 P3 1.526(15) . ?
F16 P3 1.624(18) . ?
F17 P3 1.619(15) . ?
F18 P3 1.459(17) . ?
F13' P3 1.50(2) . ?
F14' P3 1.63(2) . ?
F15' P3 1.70(2) . ?
F16' P3 1.492(18) . ?
F17' P3 1.48(2) . ?
F18' P3 1.508(18) . ?
C2 C7 1.368(17) . ?
C2 C3 1.386(17) . ?
C3 C4 1.400(18) . ?
C3 H3 0.9300 . ?
C4 C5 1.344(18) . ?
C4 H4 0.9300 . ?
C5 C6 1.375(18) . ?
C5 H5 0.9300 . ?
C6 C7 1.411(16) . ?
C6 H6 0.9300 . ?
C8 C9 1.415(18) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.461(18) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.628(18) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C13 C14 1.364(14) . ?
C13 C18 1.379(14) . ?
C14 C15 1.388(15) . ?
C14 H14 0.9300 . ?
C15 C16 1.327(17) . ?
C15 H15 0.9300 . ?
C16 C17 1.374(17) . ?
C16 H16 0.9300 . ?
C17 C18 1.340(16) . ?
C17 H17 0.9300 . ?
C19 C20 1.618(18) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.535(16) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.507(18) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C24 C29 1.386(16) . ?
C24 C25 1.424(16) . ?
C25 C26 1.379(19) . ?
C25 H25 0.9300 . ?
C26 C27 1.37(2) . ?
C26 H26 0.9300 . ?
C27 C28 1.39(2) . ?
C27 H27 0.9300 . ?
C28 C29 1.335(17) . ?
C28 H28 0.9300 . ?
C30 C31 1.37(2) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.472(18) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.77(2) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C35 C36 1.378(14) . ?
C35 C40 1.382(15) . ?
C36 C37 1.344(16) . ?
C36 H36 0.9300 . ?
C37 C38 1.429(17) . ?
C37 H37 0.9300 . ?
C38 C39 1.369(15) . ?
C38 H38 0.9300 . ?
C39 C40 1.367(14) . ?
C39 H39 0.9300 . ?
C41 C42 1.631(18) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 C43 1.496(16) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 C44 1.495(17) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
Pd2 C53 2.037(9) . ?
Pd2 C53 2.037(9) 6_466 ?
Pd2 C45 2.064(13) . ?
Pd2 C64 2.069(14) . ?
N9 C45 1.356(10) . ?
N9 C46 1.417(12) . ?
N9 C49 1.442(12) . ?
N10 C53 1.352(12) . ?
N10 C54 1.423(14) . ?
N10 C52 1.444(14) . ?
N11 C59 1.376(14) . ?
N11 C53 1.392(13) . ?
N11 C60 1.456(14) . ?
N12 C64 1.357(12) . ?
N12 C65 1.385(15) . ?
N12 C63 1.493(13) . ?
C45 N9 1.356(10) 6_466 ?
C46 C47 1.389(13) . ?
C46 C46 1.396(18) 6_466 ?
C47 C48 1.371(14) . ?
C47 H47 0.9300 . ?
C48 C48 1.41(2) 6_466 ?
C48 H48 0.9300 . ?
C49 C50 1.536(14) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 C51 1.519(16) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 C52 1.548(15) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C54 C59 1.388(17) . ?
C54 C55 1.438(17) . ?
C55 C56 1.37(2) . ?
C55 H55 0.9300 . ?
C56 C57 1.34(2) . ?
C56 H56 0.9300 . ?
C57 C58 1.41(2) . ?
C57 H57 0.9300 . ?
C58 C59 1.333(18) . ?
C58 H58 0.9300 . ?
C60 C61 1.506(16) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C61 C62 1.536(19) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C62 C63 1.542(19) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C64 N12 1.357(12) 6_466 ?
C65 C65 1.36(2) 6_466 ?
C65 C66 1.390(17) . ?
C66 C67 1.42(2) . ?
C66 H66 0.9300 . ?
C67 C67 1.35(3) 6_466 ?
C67 H67 0.9300 . ?

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
C12 Pd1 C34 177.5(4) . . ?
C12 Pd1 C23 89.7(3) . . ?
C34 Pd1 C23 87.9(3) . . ?
C12 Pd1 C1 89.3(4) . . ?
C34 Pd1 C1 93.2(3) . . ?
C23 Pd1 C1 178.5(4) . . ?
C1 N1 C2 109.0(9) . . ?
C1 N1 C44 130.7(9) . . ?
C2 N1 C44 120.3(10) . . ?
C1 N2 C7 108.6(9) . . ?
C1 N2 C8 127.2(9) . . ?
C7 N2 C8 124.2(9) . . ?
C12 N3 C13 111.6(7) . . ?
C12 N3 C11 123.6(8) . . ?
C13 N3 C11 122.8(9) . . ?
C12 N4 C18 110.5(8) . . ?
C12 N4 C19 125.6(8) . . ?
C18 N4 C19 122.9(9) . . ?
C23 N5 C24 110.8(8) . . ?
C23 N5 C22 126.5(8) . . ?
C24 N5 C22 122.7(9) . . ?
C23 N6 C29 113.1(9) . . ?
C23 N6 C30 125.7(9) . . ?
C29 N6 C30 121.2(10) . . ?
C34 N7 C40 109.5(8) . . ?
C34 N7 C41 126.4(9) . . ?
C40 N7 C41 121.8(9) . . ?
C34 N8 C35 111.5(7) . . ?
C34 N8 C33 123.9(9) . . ?
C35 N8 C33 123.4(9) . . ?
F4 P1 F2 87.2(6) . . ?
F4 P1 F6 91.0(8) . . ?
F2 P1 F6 93.7(8) . . ?
F4 P1 F5 92.5(8) . . ?
F2 P1 F5 176.7(8) . . ?
F6 P1 F5 89.5(8) . . ?
F4 P1 F3 177.3(7) . . ?
F2 P1 F3 90.2(6) . . ?
F6 P1 F3 90.0(7) . . ?
F5 P1 F3 90.0(7) . . ?
F4 P1 F1 85.8(8) . . ?
F2 P1 F1 85.1(6) . . ?
F6 P1 F1 176.7(8) . . ?
F5 P1 F1 91.6(8) . . ?
F3 P1 F1 93.1(7) . . ?
F11 P2 F12 88.1(5) . . ?
F11 P2 F9 91.7(5) . . ?
F12 P2 F9 91.0(6) . . ?
F11 P2 F8 179.4(7) . . ?
F12 P2 F8 92.2(7) . . ?
F9 P2 F8 88.7(5) . . ?
F11 P2 F10 88.9(5) . . ?
F12 P2 F10 89.3(6) . . ?
F9 P2 F10 179.3(5) . . ?
F8 P2 F10 90.6(5) . . ?
F11 P2 F7 90.8(6) . . ?
F12 P2 F7 177.9(6) . . ?
F9 P2 F7 90.8(5) . . ?
F8 P2 F7 88.8(6) . . ?
F10 P2 F7 88.9(6) . . ?
F18 P3 F13 93.5(12) . . ?
F17' P3 F16' 103.4(15) . . ?
F17' P3 F13' 95.1(14) . . ?
F16' P3 F13' 99.4(16) . . ?
F17' P3 F18' 103.2(15) . . ?
F16' P3 F18' 4.5(18) . . ?
F13' P3 F18' 95.0(18) . . ?
F18 P3 F15 93.5(9) . . ?
F13 P3 F15 105.0(12) . . ?
F18 P3 F14 94.1(11) . . ?
F13 P3 F14 164.2(12) . . ?
F15 P3 F14 88.3(10) . . ?
F18 P3 F17 91.8(9) . . ?
F13 P3 F17 86.2(10) . . ?
F15 P3 F17 167.2(12) . . ?
F14 P3 F17 79.7(9) . . ?
F18 P3 F16 176.8(10) . . ?
F13 P3 F16 83.9(10) . . ?
F15 P3 F16 89.0(9) . . ?
F14 P3 F16 87.9(10) . . ?
F17 P3 F16 86.1(8) . . ?
F17' P3 F14' 95.6(15) . . ?
F16' P3 F14' 88.8(15) . . ?
F13' P3 F14' 164.7(18) . . ?
F18' P3 F14' 93.2(14) . . ?
F17' P3 F15' 165(2) . . ?
F16' P3 F15' 91.0(13) . . ?
F13' P3 F15' 85.2(13) . . ?
F18' P3 F15' 91.3(13) . . ?
F14' P3 F15' 81.7(13) . . ?
N2 C1 N1 109.1(9) . . ?
N2 C1 Pd1 126.2(7) . . ?
N1 C1 Pd1 124.7(7) . . ?
C7 C2 C3 122.2(11) . . ?
C7 C2 N1 106.0(10) . . ?
C3 C2 N1 131.8(11) . . ?
C2 C3 C4 115.1(13) . . ?
C2 C3 H3 122.4 . . ?
C4 C3 H3 122.4 . . ?
C5 C4 C3 123.1(13) . . ?
C5 C4 H4 118.4 . . ?
C3 C4 H4 118.4 . . ?
C4 C5 C6 122.1(12) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
C5 C6 C7 116.0(13) . . ?
C5 C6 H6 122.0 . . ?
C7 C6 H6 122.0 . . ?
C2 C7 N2 107.3(10) . . ?
C2 C7 C6 121.4(12) . . ?
N2 C7 C6 131.3(12) . . ?
N2 C8 C9 115.9(11) . . ?
N2 C8 H8A 108.3 . . ?
C9 C8 H8A 108.3 . . ?
N2 C8 H8B 108.3 . . ?
C9 C8 H8B 108.3 . . ?
H8A C8 H8B 107.4 . . ?
C8 C9 C10 113.5(11) . . ?
C8 C9 H9A 108.9 . . ?
C10 C9 H9A 108.9 . . ?
C8 C9 H9B 108.9 . . ?
C10 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
C9 C10 C11 114.6(11) . . ?
C9 C10 H10A 108.6 . . ?
C11 C10 H10A 108.6 . . ?
C9 C10 H10B 108.6 . . ?
C11 C10 H10B 108.6 . . ?
H10A C10 H10B 107.6 . . ?
N3 C11 C10 113.2(11) . . ?
N3 C11 H11A 108.9 . . ?
C10 C11 H11A 108.9 . . ?
N3 C11 H11B 108.9 . . ?
C10 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
N3 C12 N4 105.5(8) . . ?
N3 C12 Pd1 128.9(6) . . ?
N4 C12 Pd1 125.4(6) . . ?
C14 C13 C18 120.3(10) . . ?
C14 C13 N3 132.8(10) . . ?
C18 C13 N3 106.8(8) . . ?
C13 C14 C15 116.7(10) . . ?
C13 C14 H14 121.6 . . ?
C15 C14 H14 121.6 . . ?
C16 C15 C14 122.3(10) . . ?
C16 C15 H15 118.8 . . ?
C14 C15 H15 118.8 . . ?
C15 C16 C17 120.9(12) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C18 C17 C16 117.9(12) . . ?
C18 C17 H17 121.0 . . ?
C16 C17 H17 121.0 . . ?
C17 C18 C13 121.8(10) . . ?
C17 C18 N4 132.6(10) . . ?
C13 C18 N4 105.6(9) . . ?
N4 C19 C20 109.9(9) . . ?
N4 C19 H19A 109.7 . . ?
C20 C19 H19A 109.7 . . ?
N4 C19 H19B 109.7 . . ?
C20 C19 H19B 109.7 . . ?
H19A C19 H19B 108.2 . . ?
C21 C20 C19 113.0(10) . . ?
C21 C20 H20A 109.0 . . ?
C19 C20 H20A 109.0 . . ?
C21 C20 H20B 109.0 . . ?
C19 C20 H20B 109.0 . . ?
H20A C20 H20B 107.8 . . ?
C22 C21 C20 110.0(11) . . ?
C22 C21 H21A 109.7 . . ?
C20 C21 H21A 109.7 . . ?
C22 C21 H21B 109.7 . . ?
C20 C21 H21B 109.7 . . ?
H21A C21 H21B 108.2 . . ?
N5 C22 C21 113.3(12) . . ?
N5 C22 H22A 108.9 . . ?
C21 C22 H22A 108.9 . . ?
N5 C22 H22B 108.9 . . ?
C21 C22 H22B 108.9 . . ?
H22A C22 H22B 107.7 . . ?
N6 C23 N5 105.0(8) . . ?
N6 C23 Pd1 128.7(7) . . ?
N5 C23 Pd1 126.2(7) . . ?
C29 C24 N5 107.2(9) . . ?
C29 C24 C25 121.2(11) . . ?
N5 C24 C25 131.5(11) . . ?
C26 C25 C24 115.2(14) . . ?
C26 C25 H25 122.4 . . ?
C24 C25 H25 122.4 . . ?
C27 C26 C25 123.3(13) . . ?
C27 C26 H26 118.4 . . ?
C25 C26 H26 118.4 . . ?
C26 C27 C28 119.0(13) . . ?
C26 C27 H27 120.5 . . ?
C28 C27 H27 120.5 . . ?
C29 C28 C27 120.1(14) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C28 C29 C24 120.6(12) . . ?
C28 C29 N6 135.4(12) . . ?
C24 C29 N6 103.8(9) . . ?
C31 C30 N6 107.1(13) . . ?
C31 C30 H30A 110.3 . . ?
N6 C30 H30A 110.3 . . ?
C31 C30 H30B 110.3 . . ?
N6 C30 H30B 110.3 . . ?
H30A C30 H30B 108.6 . . ?
C30 C31 C32 124.0(15) . . ?
C30 C31 H31A 106.3 . . ?
C32 C31 H31A 106.3 . . ?
C30 C31 H31B 106.3 . . ?
C32 C31 H31B 106.3 . . ?
H31A C31 H31B 106.4 . . ?
C31 C32 C33 110.2(10) . . ?
C31 C32 H32A 109.6 . . ?
C33 C32 H32A 109.6 . . ?
C31 C32 H32B 109.6 . . ?
C33 C32 H32B 109.6 . . ?
H32A C32 H32B 108.1 . . ?
N8 C33 C32 109.2(11) . . ?
N8 C33 H33A 109.8 . . ?
C32 C33 H33A 109.8 . . ?
N8 C33 H33B 109.8 . . ?
C32 C33 H33B 109.8 . . ?
H33A C33 H33B 108.3 . . ?
N8 C34 N7 105.8(7) . . ?
N8 C34 Pd1 127.0(6) . . ?
N7 C34 Pd1 127.1(7) . . ?
C36 C35 C40 120.6(10) . . ?
C36 C35 N8 133.2(10) . . ?
C40 C35 N8 106.0(8) . . ?
C37 C36 C35 118.7(10) . . ?
C37 C36 H36 120.6 . . ?
C35 C36 H36 120.6 . . ?
C36 C37 C38 121.2(10) . . ?
C36 C37 H37 119.4 . . ?
C38 C37 H37 119.4 . . ?
C39 C38 C37 118.9(10) . . ?
C39 C38 H38 120.6 . . ?
C37 C38 H38 120.6 . . ?
C40 C39 C38 119.2(11) . . ?
C40 C39 H39 120.4 . . ?
C38 C39 H39 120.4 . . ?
C39 C40 C35 121.0(9) . . ?
C39 C40 N7 131.8(10) . . ?
C35 C40 N7 107.1(8) . . ?
N7 C41 C42 111.1(9) . . ?
N7 C41 H41A 109.4 . . ?
C42 C41 H41A 109.4 . . ?
N7 C41 H41B 109.4 . . ?
C42 C41 H41B 109.4 . . ?
H41A C41 H41B 108.0 . . ?
C43 C42 C41 112.3(10) . . ?
C43 C42 H42A 109.1 . . ?
C41 C42 H42A 109.1 . . ?
C43 C42 H42B 109.1 . . ?
C41 C42 H42B 109.1 . . ?
H42A C42 H42B 107.9 . . ?
C44 C43 C42 110.5(11) . . ?
C44 C43 H43A 109.6 . . ?
C42 C43 H43A 109.6 . . ?
C44 C43 H43B 109.6 . . ?
C42 C43 H43B 109.6 . . ?
H43A C43 H43B 108.1 . . ?
N1 C44 C43 114.2(11) . . ?
N1 C44 H44A 108.7 . . ?
C43 C44 H44A 108.7 . . ?
N1 C44 H44B 108.7 . . ?
C43 C44 H44B 108.7 . . ?
H44A C44 H44B 107.6 . . ?
C53 Pd2 C53 176.1(5) . 6_466 ?
C53 Pd2 C45 92.0(3) . . ?
C53 Pd2 C45 92.0(3) 6_466 . ?
C53 Pd2 C64 88.0(3) . . ?
C53 Pd2 C64 88.0(3) 6_466 . ?
C45 Pd2 C64 180.00(5) . . ?
C45 N9 C46 109.9(7) . . ?
C45 N9 C49 127.5(8) . . ?
C46 N9 C49 122.4(7) . . ?
C53 N10 C54 108.1(8) . . ?
C53 N10 C52 123.8(9) . . ?
C54 N10 C52 127.5(9) . . ?
C59 N11 C53 109.8(9) . . ?
C59 N11 C60 124.3(10) . . ?
C53 N11 C60 125.8(9) . . ?
C64 N12 C65 110.3(9) . . ?
C64 N12 C63 125.8(9) . . ?
C65 N12 C63 123.7(9) . . ?
N9 C45 N9 107.7(11) . 6_466 ?
N9 C45 Pd2 126.2(5) . . ?
N9 C45 Pd2 126.2(5) 6_466 . ?
C47 C46 C46 121.1(5) . 6_466 ?
C47 C46 N9 132.6(8) . . ?
C46 C46 N9 106.3(5) 6_466 . ?
C48 C47 C46 117.6(9) . . ?
C48 C47 H47 121.2 . . ?
C46 C47 H47 121.2 . . ?
C47 C48 C48 121.3(6) . 6_466 ?
C47 C48 H48 119.4 . . ?
C48 C48 H48 119.4 6_466 . ?
N9 C49 C50 113.1(8) . . ?
N9 C49 H49A 109.0 . . ?
C50 C49 H49A 109.0 . . ?
N9 C49 H49B 109.0 . . ?
C50 C49 H49B 109.0 . . ?
H49A C49 H49B 107.8 . . ?
C51 C50 C49 112.4(8) . . ?
C51 C50 H50A 109.1 . . ?
C49 C50 H50A 109.1 . . ?
C51 C50 H50B 109.1 . . ?
C49 C50 H50B 109.1 . . ?
H50A C50 H50B 107.9 . . ?
C50 C51 C52 110.2(10) . . ?
C50 C51 H51A 109.6 . . ?
C52 C51 H51A 109.6 . . ?
C50 C51 H51B 109.6 . . ?
C52 C51 H51B 109.6 . . ?
H51A C51 H51B 108.1 . . ?
N10 C52 C51 111.8(10) . . ?
N10 C52 H52A 109.3 . . ?
C51 C52 H52A 109.3 . . ?
N10 C52 H52B 109.3 . . ?
C51 C52 H52B 109.3 . . ?
H52A C52 H52B 107.9 . . ?
N10 C53 N11 107.7(8) . . ?
N10 C53 Pd2 128.4(7) . . ?
N11 C53 Pd2 123.6(7) . . ?
C59 C54 N10 107.6(9) . . ?
C59 C54 C55 123.5(12) . . ?
N10 C54 C55 128.8(12) . . ?
C56 C55 C54 112.1(15) . . ?
C56 C55 H55 123.9 . . ?
C54 C55 H55 123.9 . . ?
C57 C56 C55 125.9(15) . . ?
C57 C56 H56 117.1 . . ?
C55 C56 H56 117.1 . . ?
C56 C57 C58 119.6(15) . . ?
C56 C57 H57 120.2 . . ?
C58 C57 H57 120.2 . . ?
C59 C58 C57 119.0(17) . . ?
C59 C58 H58 120.5 . . ?
C57 C58 H58 120.5 . . ?
C58 C59 N11 133.6(14) . . ?
C58 C59 C54 119.7(13) . . ?
N11 C59 C54 106.7(10) . . ?
N11 C60 C61 111.6(10) . . ?
N11 C60 H60A 109.3 . . ?
C61 C60 H60A 109.3 . . ?
N11 C60 H60B 109.3 . . ?
C61 C60 H60B 109.3 . . ?
H60A C60 H60B 108.0 . . ?
C60 C61 C62 110.9(11) . . ?
C60 C61 H61A 109.5 . . ?
C62 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C62 C61 H61B 109.5 . . ?
H61A C61 H61B 108.0 . . ?
C61 C62 C63 115.6(10) . . ?
C61 C62 H62A 108.4 . . ?
C63 C62 H62A 108.4 . . ?
C61 C62 H62B 108.4 . . ?
C63 C62 H62B 108.4 . . ?
H62A C62 H62B 107.5 . . ?
N12 C63 C62 110.1(10) . . ?
N12 C63 H63A 109.6 . . ?
C62 C63 H63A 109.6 . . ?
N12 C63 H63B 109.6 . . ?
C62 C63 H63B 109.6 . . ?
H63A C63 H63B 108.1 . . ?
N12 C64 N12 105.6(12) 6_466 . ?
N12 C64 Pd2 127.2(6) 6_466 . ?
N12 C64 Pd2 127.2(6) . . ?
C65 C65 N12 106.7(6) 6_466 . ?
C65 C65 C66 123.7(8) 6_466 . ?
N12 C65 C66 128.7(12) . . ?
C65 C66 C67 112.1(13) . . ?
C65 C66 H66 124.0 . . ?
C67 C66 H66 124.0 . . ?
C67 C67 C66 123.5(8) 6_466 . ?
C67 C67 H67 118.3 6_466 . ?
C66 C67 H67 118.3 . . ?

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
C7 N2 C1 N1 0.8(10) . . . . ?
C8 N2 C1 N1 -179.6(10) . . . . ?
C7 N2 C1 Pd1 -179.1(6) . . . . ?
C8 N2 C1 Pd1 0.5(15) . . . . ?
C2 N1 C1 N2 -0.5(11) . . . . ?
C44 N1 C1 N2 179.1(11) . . . . ?
C2 N1 C1 Pd1 179.4(7) . . . . ?
C44 N1 C1 Pd1 -1.0(16) . . . . ?
C1 N1 C2 C7 0.0(11) . . . . ?
C44 N1 C2 C7 -179.7(10) . . . . ?
C1 N1 C2 C3 -178.4(12) . . . . ?
C44 N1 C2 C3 1.9(18) . . . . ?
C7 C2 C3 C4 2.9(17) . . . . ?
N1 C2 C3 C4 -179.0(11) . . . . ?
C2 C3 C4 C5 -1.3(19) . . . . ?
C3 C4 C5 C6 -1(2) . . . . ?
C4 C5 C6 C7 2.4(18) . . . . ?
C3 C2 C7 N2 179.1(10) . . . . ?
N1 C2 C7 N2 0.5(10) . . . . ?
C3 C2 C7 C6 -1.8(16) . . . . ?
N1 C2 C7 C6 179.6(9) . . . . ?
C1 N2 C7 C2 -0.8(10) . . . . ?
C8 N2 C7 C2 179.6(10) . . . . ?
C1 N2 C7 C6 -179.8(10) . . . . ?
C8 N2 C7 C6 0.6(16) . . . . ?
C5 C6 C7 C2 -0.9(16) . . . . ?
C5 C6 C7 N2 178.0(10) . . . . ?
C1 N2 C8 C9 -112.6(13) . . . . ?
C7 N2 C8 C9 66.8(15) . . . . ?
N2 C8 C9 C10 56.5(17) . . . . ?
C8 C9 C10 C11 61.2(15) . . . . ?
C12 N3 C11 C10 81.9(13) . . . . ?
C13 N3 C11 C10 -80.6(12) . . . . ?
C9 C10 C11 N3 -134.0(11) . . . . ?
C13 N3 C12 N4 -0.5(11) . . . . ?
C11 N3 C12 N4 -164.7(10) . . . . ?
C13 N3 C12 Pd1 -176.2(7) . . . . ?
C11 N3 C12 Pd1 19.6(14) . . . . ?
C18 N4 C12 N3 -0.2(11) . . . . ?
C19 N4 C12 N3 -168.5(10) . . . . ?
C18 N4 C12 Pd1 175.7(7) . . . . ?
C19 N4 C12 Pd1 7.4(15) . . . . ?
C12 N3 C13 C14 177.2(10) . . . . ?
C11 N3 C13 C14 -18.4(17) . . . . ?
C12 N3 C13 C18 1.0(11) . . . . ?
C11 N3 C13 C18 165.4(10) . . . . ?
C18 C13 C14 C15 -1.3(14) . . . . ?
N3 C13 C14 C15 -177.1(10) . . . . ?
C13 C14 C15 C16 0.5(17) . . . . ?
C14 C15 C16 C17 1(2) . . . . ?
C15 C16 C17 C18 -1(2) . . . . ?
C16 C17 C18 C13 0.5(19) . . . . ?
C16 C17 C18 N4 178.8(12) . . . . ?
C14 C13 C18 C17 0.8(17) . . . . ?
N3 C13 C18 C17 177.6(11) . . . . ?
C14 C13 C18 N4 -177.9(9) . . . . ?
N3 C13 C18 N4 -1.1(11) . . . . ?
C12 N4 C18 C17 -177.7(13) . . . . ?
C19 N4 C18 C17 -9.0(19) . . . . ?
C12 N4 C18 C13 0.8(11) . . . . ?
C19 N4 C18 C13 169.5(10) . . . . ?
C12 N4 C19 C20 89.0(12) . . . . ?
C18 N4 C19 C20 -78.0(12) . . . . ?
N4 C19 C20 C21 -139.0(11) . . . . ?
C19 C20 C21 C22 66.3(14) . . . . ?
C23 N5 C22 C21 -110.2(12) . . . . ?
C24 N5 C22 C21 72.5(15) . . . . ?
C20 C21 C22 N5 50.2(15) . . . . ?
C29 N6 C23 N5 2.7(11) . . . . ?
C30 N6 C23 N5 -175.8(11) . . . . ?
C29 N6 C23 Pd1 -175.8(7) . . . . ?
C30 N6 C23 Pd1 5.7(16) . . . . ?
C24 N5 C23 N6 -2.0(11) . . . . ?
C22 N5 C23 N6 -179.6(11) . . . . ?
C24 N5 C23 Pd1 176.5(7) . . . . ?
C22 N5 C23 Pd1 -1.1(15) . . . . ?
C23 N5 C24 C29 0.7(12) . . . . ?
C22 N5 C24 C29 178.4(11) . . . . ?
C23 N5 C24 C25 -177.1(13) . . . . ?
C22 N5 C24 C25 1(2) . . . . ?
C29 C24 C25 C26 5(2) . . . . ?
N5 C24 C25 C26 -177.9(13) . . . . ?
C24 C25 C26 C27 -6(2) . . . . ?
C25 C26 C27 C28 8(3) . . . . ?
C26 C27 C28 C29 -7(3) . . . . ?
C27 C28 C29 C24 5(2) . . . . ?
C27 C28 C29 N6 -179.1(15) . . . . ?
N5 C24 C29 C28 177.6(12) . . . . ?
C25 C24 C29 C28 -4.3(19) . . . . ?
N5 C24 C29 N6 0.8(12) . . . . ?
C25 C24 C29 N6 178.9(12) . . . . ?
C23 N6 C29 C28 -178.3(15) . . . . ?
C30 N6 C29 C28 0(2) . . . . ?
C23 N6 C29 C24 -2.2(12) . . . . ?
C30 N6 C29 C24 176.3(11) . . . . ?
C23 N6 C30 C31 -111.2(14) . . . . ?
C29 N6 C30 C31 70.4(16) . . . . ?
N6 C30 C31 C32 46(2) . . . . ?
C30 C31 C32 C33 61.4(19) . . . . ?
C34 N8 C33 C32 91.2(11) . . . . ?
C35 N8 C33 C32 -74.8(14) . . . . ?
C31 C32 C33 N8 -129.8(12) . . . . ?
C35 N8 C34 N7 -2.9(10) . . . . ?
C33 N8 C34 N7 -170.3(11) . . . . ?
C35 N8 C34 Pd1 172.7(7) . . . . ?
C33 N8 C34 Pd1 5.3(14) . . . . ?
C40 N7 C34 N8 0.6(10) . . . . ?
C41 N7 C34 N8 -162.4(10) . . . . ?
C40 N7 C34 Pd1 -175.0(7) . . . . ?
C41 N7 C34 Pd1 22.1(14) . . . . ?
C34 N8 C35 C36 179.2(12) . . . . ?
C33 N8 C35 C36 -13.2(19) . . . . ?
C34 N8 C35 C40 4.0(11) . . . . ?
C33 N8 C35 C40 171.6(11) . . . . ?
C40 C35 C36 C37 -0.7(18) . . . . ?
N8 C35 C36 C37 -175.3(11) . . . . ?
C35 C36 C37 C38 -4.3(19) . . . . ?
C36 C37 C38 C39 5.5(18) . . . . ?
C37 C38 C39 C40 -1.7(16) . . . . ?
C38 C39 C40 C35 -3.2(16) . . . . ?
C38 C39 C40 N7 -178.1(10) . . . . ?
C36 C35 C40 C39 4.5(16) . . . . ?
N8 C35 C40 C39 -179.6(9) . . . . ?
C36 C35 C40 N7 -179.4(10) . . . . ?
N8 C35 C40 N7 -3.5(11) . . . . ?
C34 N7 C40 C39 177.4(10) . . . . ?
C41 N7 C40 C39 -18.8(17) . . . . ?
C34 N7 C40 C35 1.9(11) . . . . ?
C41 N7 C40 C35 165.7(10) . . . . ?
C34 N7 C41 C42 74.0(13) . . . . ?
C40 N7 C41 C42 -87.0(12) . . . . ?
N7 C41 C42 C43 -139.8(10) . . . . ?
C41 C42 C43 C44 69.2(14) . . . . ?
C1 N1 C44 C43 -108.9(13) . . . . ?
C2 N1 C44 C43 70.7(15) . . . . ?
C42 C43 C44 N1 52.8(16) . . . . ?
C46 N9 C45 N9 0.5(4) . . . 6_466 ?
C49 N9 C45 N9 175.1(10) . . . 6_466 ?
C46 N9 C45 Pd2 -179.5(4) . . . . ?
C49 N9 C45 Pd2 -4.9(10) . . . . ?
C45 N9 C46 C47 -179.4(9) . . . . ?
C49 N9 C46 C47 5.6(15) . . . . ?
C45 N9 C46 C46 -1.2(11) . . . 6_466 ?
C49 N9 C46 C46 -176.2(9) . . . 6_466 ?
C46 C46 C47 C48 1.0(16) 6_466 . . . ?
N9 C46 C47 C48 178.9(9) . . . . ?
C46 C47 C48 C48 0.4(17) . . . 6_466 ?
C45 N9 C49 C50 -108.0(9) . . . . ?
C46 N9 C49 C50 66.1(11) . . . . ?
N9 C49 C50 C51 57.0(11) . . . . ?
C49 C50 C51 C52 59.7(11) . . . . ?
C53 N10 C52 C51 88.7(11) . . . . ?
C54 N10 C52 C51 -81.5(11) . . . . ?
C50 C51 C52 N10 -141.0(9) . . . . ?
C54 N10 C53 N11 -0.7(10) . . . . ?
C52 N10 C53 N11 -172.5(8) . . . . ?
C54 N10 C53 Pd2 -173.9(7) . . . . ?
C52 N10 C53 Pd2 14.3(13) . . . . ?
C59 N11 C53 N10 0.3(11) . . . . ?
C60 N11 C53 N10 -175.5(9) . . . . ?
C59 N11 C53 Pd2 173.9(7) . . . . ?
C60 N11 C53 Pd2 -1.9(13) . . . . ?
C53 N10 C54 C59 0.9(11) . . . . ?
C52 N10 C54 C59 172.3(9) . . . . ?
C53 N10 C54 C55 179.9(11) . . . . ?
C52 N10 C54 C55 -8.7(17) . . . . ?
C59 C54 C55 C56 0.0(17) . . . . ?
N10 C54 C55 C56 -178.8(11) . . . . ?
C54 C55 C56 C57 2(2) . . . . ?
C55 C56 C57 C58 -4(3) . . . . ?
C56 C57 C58 C59 4(2) . . . . ?
C57 C58 C59 N11 177.7(12) . . . . ?
C57 C58 C59 C54 -2.1(19) . . . . ?
C53 N11 C59 C58 -179.5(13) . . . . ?
C60 N11 C59 C58 -3.7(19) . . . . ?
C53 N11 C59 C54 0.3(11) . . . . ?
C60 N11 C59 C54 176.1(9) . . . . ?
N10 C54 C59 C58 179.1(10) . . . . ?
C55 C54 C59 C58 0.1(18) . . . . ?
N10 C54 C59 N11 -0.7(11) . . . . ?
C55 C54 C59 N11 -179.7(10) . . . . ?
C59 N11 C60 C61 -74.1(14) . . . . ?
C53 N11 C60 C61 101.0(12) . . . . ?
N11 C60 C61 C62 -137.9(12) . . . . ?
C60 C61 C62 C63 62.1(16) . . . . ?
C64 N12 C63 C62 -103.7(12) . . . . ?
C65 N12 C63 C62 70.9(16) . . . . ?
C61 C62 C63 N12 47.8(15) . . . . ?
C65 N12 C64 N12 -2.1(8) . . . 6_466 ?
C63 N12 C64 N12 173.1(14) . . . 6_466 ?
C65 N12 C64 Pd2 177.9(8) . . . . ?
C63 N12 C64 Pd2 -6.9(14) . . . . ?
C64 N12 C65 C65 6(2) . . . 6_466 ?
C63 N12 C65 C65 -169.8(15) . . . 6_466 ?
C64 N12 C65 C66 174.2(15) . . . . ?
C63 N12 C65 C66 -1(2) . . . . ?
C65 C65 C66 C67 -11(3) 6_466 . . . ?
N12 C65 C66 C67 -178.3(17) . . . . ?
C65 C66 C67 C67 7(4) . . . 6_466 ?

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.008 0.992 0.250 591 83 ' '
2 -0.008 0.008 0.750 591 83 ' '
3 0.508 0.508 0.000 591 83 ' '
4 0.492 0.492 0.500 591 83 ' '
_platon_squeeze_details          
;
;

_refine_diff_density_max         0.642
_refine_diff_density_min         -0.593
_refine_diff_density_rms         0.086

_shelxl_version_number           2014/6

