# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
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data_23f
# SG1103

_audit_creation_method           SHELXL-97
_audit_creation_date             7-Mar-2011

_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_moiety         'C61 H51 N7 O6'
_chemical_formula_sum            'C61 H51 N7 O6'
_chemical_formula_weight         978.11
_chemical_melting_point          ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 122 0.0181 0.0091
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
H H 102 0.0000 0.0000
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
N N 14 0.0311 0.0180
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
O O 12 0.0492 0.0322
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;

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

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

_cell_length_a                   9.6372(2)
_cell_length_b                   13.2613(2)
_cell_length_c                   20.4245(4)
_cell_angle_alpha                79.8271(15)
_cell_angle_beta                 76.8586(16)
_cell_angle_gamma                86.4640(16)
_cell_volume                     2501.35(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    160(1)
_cell_measurement_reflns_used    17800
_cell_measurement_theta_min      2.2512
_cell_measurement_theta_max      74.1214

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1028
_exptl_absorpt_coefficient_mu    0.685
_exptl_absorpt_correction_T_min  0.01105
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
CrysAlisPro, Version 1.171.34.44 (Agilent Technologies, 2010)
;

_exptl_special_details           
;
Solvent used: hexane / EtOAc
Cooling Device: Oxford Instruments Cryojet XL
Crystal mount: on a glass fibre
Frames collected: 2772
Seconds exposure per frame: 3.9-38.5
Degrees rotation per frame: 1.0
Crystal-detector distance (mm): 55.0
Client: Jamis Veliks
Sample code: JV-1-63_3  (SG1103)
;

_diffrn_ambient_temperature      160(1)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  
'Oxford Diffraction SuperNova, dual radiation diffractometer'
_diffrn_detector_area_resol_mean 10.3801
_diffrn_detector                 'Atlas CCD camera on \k goniostat'
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0

loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

_diffrn_reflns_number            40455
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_sigmaI/netI    0.0254
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.25
_diffrn_reflns_theta_max         74.29
_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        66.97
_diffrn_measured_fraction_theta_full 1.000
_reflns_number_total             10009
_reflns_number_gt                7607
_reflns_threshold_expression     'I > 2σ(I)'

_computing_data_collection       
'CrysAlisPro, Version 1.171.34.44 (Agilent Technologies, 2010)'
_computing_cell_refinement       
'CrysAlisPro, Version 1.171.34.44 (Agilent Technologies, 2010)'
_computing_data_reduction        
'CrysAlisPro, Version 1.171.34.44 (Agilent Technologies, 2010)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL97 and PLATON (Spek, 2009)'

_refine_special_details          
; 
In one of the bipyridyl groups, the N-atoms are disordered across both 
possible orientations that keep the N-atoms distant from one another.  
Each of the four possible sites for the N-atoms were defined as a composite 
of C- and N-atoms.  The atomic coordinates and atomic displacement 
parameters were constrained to be equal at each site.  The site occupation 
factors of the components of the composite atoms were constrained to sum 
to unity, as was the site occupation of the two alternate positions of the 
N-atom in any one ring, while the occupancies of the alternative sites in 
the other ring were reversed so that in any one molecule the N-atoms 
would always be on opposing sides of the bipyridyl group axis.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0596P)²+0.4306P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10009
_refine_ls_number_parameters     676
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0428
_refine_ls_wR_factor_ref         0.1212
_refine_ls_wR_factor_gt          0.1114
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.280
_refine_diff_density_min         -0.206
_refine_diff_density_rms         0.035

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
O1 O -0.17523(14) 0.21830(8) 0.31132(6) 0.0499(3) Uani 1 1 d . . .
O2 O -0.31614(12) 0.07441(8) 0.35796(6) 0.0456(3) Uani 1 1 d . . .
O3 O -0.12590(16) 1.13999(10) -0.36169(7) 0.0592(3) Uani 1 1 d . . .
O4 O 0.82924(12) 0.62460(8) 0.39627(6) 0.0439(3) Uani 1 1 d . . .
O5 O 1.05132(12) 0.55854(8) 0.41416(6) 0.0426(3) Uani 1 1 d . . .
O6 O 0.5637(2) 1.54664(12) -0.23075(8) 0.0780(5) Uani 1 1 d . . .
N1 N 0.33705(14) 0.30552(9) 0.43870(6) 0.0338(3) Uani 1 1 d . . .
N2 N 0.04702(16) 0.14734(10) 0.43671(7) 0.0425(3) Uani 1 1 d . . .
N3 N 0.66672(14) 0.37614(10) 0.47191(7) 0.0397(3) Uani 1 1 d . . .
N4 N 0.03107(18) 0.58489(11) 0.05751(8) 0.0461(4) Uani 0.603(11) 1 d P A 1
C4A C 0.03107(18) 0.58489(11) 0.05751(8) 0.0461(4) Uani 0.397(11) 1 d P A 2
H4A H 0.0907 0.5750 0.0151 0.055 Uiso 0.397(11) 1 calc PR A 2
N5 N -0.13673(18) 0.82990(12) 0.00328(8) 0.0480(4) Uani 0.603(11) 1 d P A 1
C5A C -0.13673(18) 0.82990(12) 0.00328(8) 0.0480(4) Uani 0.397(11) 1 d P A 2
H5A H -0.1812 0.8471 0.0465 0.058 Uiso 0.397(11) 1 calc PR A 2
N6 N 0.61272(19) 0.99575(11) 0.21363(8) 0.0520(4) Uani 1 1 d . . .
N7 N 0.47826(19) 1.08137(12) 0.06272(9) 0.0589(4) Uani 1 1 d . . .
C1 C 0.24493(17) 0.22788(11) 0.45820(8) 0.0359(3) Uani 1 1 d . . .
C2 C 0.2571(2) 0.14682(12) 0.51068(9) 0.0469(4) Uani 1 1 d . . .
H2 H 0.1895 0.0937 0.5243 0.056 Uiso 1 1 calc R . .
C3 C 0.3692(2) 0.14571(13) 0.54225(10) 0.0554(5) Uani 1 1 d . . .
H3 H 0.3801 0.0914 0.5780 0.067 Uiso 1 1 calc R . .
C4 C 0.4654(2) 0.22349(13) 0.52181(9) 0.0487(4) Uani 1 1 d . . .
H4 H 0.5440 0.2231 0.5427 0.058 Uiso 1 1 calc R . .
C5 C 0.44588(17) 0.30302(11) 0.46991(8) 0.0363(3) Uani 1 1 d . . .
C6 C 0.12844(17) 0.23043(11) 0.42139(8) 0.0345(3) Uani 1 1 d . . .
C7 C -0.05427(19) 0.14421(12) 0.40245(9) 0.0447(4) Uani 1 1 d . . .
H7 H -0.1125 0.0857 0.4138 0.054 Uiso 1 1 calc R . .
C8 C -0.07952(17) 0.22222(11) 0.35081(8) 0.0380(3) Uani 1 1 d . . .
C9 C 0.00079(17) 0.31091(11) 0.33687(8) 0.0351(3) Uani 1 1 d . . .
C10 C 0.10624(17) 0.31415(11) 0.37283(8) 0.0360(3) Uani 1 1 d . . .
H10 H 0.1629 0.3732 0.3643 0.043 Uiso 1 1 calc R . .
C11 C -0.21238(19) 0.11869(13) 0.30404(9) 0.0460(4) Uani 1 1 d . . .
H111 H -0.2467 0.1241 0.2614 0.055 Uiso 1 1 calc R . .
H112 H -0.1261 0.0737 0.3001 0.055 Uiso 1 1 calc R . .
C12 C -0.4531(2) 0.12144(16) 0.35848(12) 0.0609(5) Uani 1 1 d . . .
H121 H -0.4790 0.1196 0.3150 0.091 Uiso 1 1 calc R . .
H122 H -0.4511 0.1928 0.3649 0.091 Uiso 1 1 calc R . .
H123 H -0.5237 0.0843 0.3959 0.091 Uiso 1 1 calc R . .
C13 C -0.02146(17) 0.39255(11) 0.28381(8) 0.0376(3) Uani 1 1 d . . .
C14 C -0.03885(17) 0.45741(11) 0.23756(8) 0.0387(3) Uani 1 1 d . . .
C15 C -0.05046(17) 0.53029(11) 0.17802(8) 0.0383(3) Uani 1 1 d . A .
C16 C 0.0353(2) 0.51842(12) 0.11535(9) 0.0471(4) Uani 1 1 d . . .
H16 H 0.0997 0.4613 0.1130 0.057 Uiso 1 1 calc R A 1
C17 C -0.06152(17) 0.66649(11) 0.06201(8) 0.0376(3) Uani 1 1 d . . .
C18 C -0.15026(17) 0.68222(11) 0.12201(8) 0.0431(4) Uani 0.603(11) 1 d P A 1
H18 H -0.2142 0.7396 0.1234 0.052 Uiso 0.603(11) 1 calc PR A 1
N18 N -0.15026(17) 0.68222(11) 0.12201(8) 0.0431(4) Uani 0.397(11) 1 d P A 2
C19 C -0.14515(19) 0.61384(13) 0.17976(9) 0.0443(4) Uani 1 1 d . . .
H19 H -0.2070 0.6234 0.2217 0.053 Uiso 1 1 calc R A 1
C20 C -0.06335(18) 0.74027(12) -0.00151(9) 0.0405(4) Uani 1 1 d . A .
C21 C -0.1452(2) 0.89465(14) -0.05515(9) 0.0505(4) Uani 1 1 d . . .
H21 H -0.1954 0.9582 -0.0520 0.061 Uiso 1 1 calc R A 1
C22 C -0.08369(19) 0.87178(12) -0.11916(9) 0.0438(4) Uani 1 1 d . A .
C23 C -0.00616(19) 0.78004(13) -0.12140(10) 0.0469(4) Uani 1 1 d . . .
H23 H 0.0403 0.7623 -0.1642 0.056 Uiso 1 1 calc R A 1
C24 C 0.00396(18) 0.71493(11) -0.06261(9) 0.0447(4) Uani 0.603(11) 1 d P A 1
H24 H 0.0576 0.6526 -0.0645 0.054 Uiso 0.603(11) 1 calc PR A 1
N24 N 0.00396(18) 0.71493(11) -0.06261(9) 0.0447(4) Uani 0.397(11) 1 d P A 2
C25 C -0.09957(18) 0.94195(12) -0.18277(8) 0.0404(3) Uani 1 1 d . . .
C26 C -0.03450(19) 1.03826(12) -0.19975(9) 0.0435(4) Uani 1 1 d . A .
C27 C -0.0460(2) 1.10131(12) -0.26032(9) 0.0477(4) Uani 1 1 d . . .
H27 H -0.0011 1.1658 -0.2725 0.057 Uiso 1 1 calc R A .
C28 C -0.1224(2) 1.07124(13) -0.30331(9) 0.0460(4) Uani 1 1 d . A .
C29 C -0.18798(18) 0.97731(13) -0.28619(8) 0.0431(4) Uani 1 1 d . . .
H29 H -0.2409 0.9573 -0.3156 0.052 Uiso 1 1 calc R A .
C30 C -0.17675(18) 0.91158(12) -0.22588(8) 0.0403(3) Uani 1 1 d . A .
C31 C 0.0499(2) 1.07256(14) -0.15403(11) 0.0547(5) Uani 1 1 d . . .
H311 H -0.0149 1.0850 -0.1116 0.082 Uiso 1 1 calc R A .
H312 H 0.0990 1.1359 -0.1772 0.082 Uiso 1 1 calc R . .
H313 H 0.1202 1.0191 -0.1436 0.082 Uiso 1 1 calc R . .
C32 C -0.2077(2) 1.11483(17) -0.40628(10) 0.0614(5) Uani 1 1 d . . .
H321 H -0.2043 1.1711 -0.4448 0.092 Uiso 1 1 calc R . .
H322 H -0.3067 1.1040 -0.3814 0.092 Uiso 1 1 calc R . .
H323 H -0.1682 1.0521 -0.4233 0.092 Uiso 1 1 calc R . .
C33 C -0.2499(2) 0.80978(13) -0.20912(9) 0.0473(4) Uani 1 1 d . . .
H331 H -0.1784 0.7546 -0.2157 0.071 Uiso 1 1 calc R A .
H332 H -0.3158 0.8094 -0.2392 0.071 Uiso 1 1 calc R . .
H333 H -0.3031 0.7994 -0.1616 0.071 Uiso 1 1 calc R . .
C34 C 0.54798(16) 0.38851(11) 0.44716(8) 0.0351(3) Uani 1 1 d . . .
C35 C 0.75940(17) 0.45182(12) 0.45461(9) 0.0401(3) Uani 1 1 d . . .
H35 H 0.8443 0.4422 0.4714 0.048 Uiso 1 1 calc R . .
C36 C 0.73867(16) 0.54454(11) 0.41317(8) 0.0368(3) Uani 1 1 d . . .
C37 C 0.61579(16) 0.55700(11) 0.38620(8) 0.0350(3) Uani 1 1 d . . .
C38 C 0.51990(16) 0.47687(11) 0.40368(8) 0.0350(3) Uani 1 1 d . . .
H38 H 0.4361 0.4826 0.3860 0.042 Uiso 1 1 calc R . .
C39 C 0.93683(17) 0.62296(12) 0.43452(9) 0.0420(4) Uani 1 1 d . . .
H391 H 0.9715 0.6933 0.4292 0.050 Uiso 1 1 calc R . .
H392 H 0.8944 0.6003 0.4835 0.050 Uiso 1 1 calc R . .
C40 C 1.1387(2) 0.59858(14) 0.34987(10) 0.0525(4) Uani 1 1 d . . .
H401 H 1.0814 0.6100 0.3151 0.079 Uiso 1 1 calc R . .
H402 H 1.2166 0.5497 0.3375 0.079 Uiso 1 1 calc R . .
H403 H 1.1782 0.6637 0.3526 0.079 Uiso 1 1 calc R . .
C41 C 0.58999(16) 0.65044(11) 0.34259(8) 0.0362(3) Uani 1 1 d . . .
C42 C 0.57130(17) 0.72806(11) 0.30591(8) 0.0374(3) Uani 1 1 d . . .
C43 C 0.55502(17) 0.81938(11) 0.25831(8) 0.0371(3) Uani 1 1 d . . .
C44 C 0.6151(2) 0.91079(13) 0.25977(10) 0.0527(5) Uani 1 1 d . . .
H44 H 0.6611 0.9134 0.2959 0.063 Uiso 1 1 calc R . .
C45 C 0.54775(16) 0.99248(11) 0.16338(8) 0.0371(3) Uani 1 1 d . . .
C46 C 0.4780(3) 0.90709(15) 0.16029(12) 0.0705(7) Uani 1 1 d . . .
H46 H 0.4279 0.9077 0.1252 0.085 Uiso 1 1 calc R . .
C47 C 0.4809(3) 0.82016(15) 0.20840(12) 0.0693(7) Uani 1 1 d . . .
H47 H 0.4317 0.7610 0.2069 0.083 Uiso 1 1 calc R . .
C48 C 0.55524(17) 1.08399(11) 0.10870(8) 0.0379(3) Uani 1 1 d . . .
C49 C 0.4835(2) 1.16125(14) 0.01220(10) 0.0571(5) Uani 1 1 d . . .
H49 H 0.4287 1.1582 -0.0206 0.069 Uiso 1 1 calc R . .
C50 C 0.56181(17) 1.24737(11) 0.00405(8) 0.0377(3) Uani 1 1 d . . .
C51 C 0.6409(2) 1.24918(12) 0.05244(10) 0.0503(4) Uani 1 1 d . . .
H51 H 0.6976 1.3066 0.0495 0.060 Uiso 1 1 calc R . .
C52 C 0.6374(2) 1.16699(12) 0.10527(9) 0.0484(4) Uani 1 1 d . . .
H52 H 0.6911 1.1680 0.1388 0.058 Uiso 1 1 calc R . .
C53 C 0.56084(17) 1.33123(11) -0.05558(8) 0.0376(3) Uani 1 1 d . . .
C54 C 0.45116(18) 1.40495(12) -0.05420(9) 0.0422(4) Uani 1 1 d . . .
C55 C 0.4489(2) 1.47844(12) -0.11333(10) 0.0496(4) Uani 1 1 d . . .
H55 H 0.3731 1.5277 -0.1134 0.059 Uiso 1 1 calc R . .
C56 C 0.5561(2) 1.47877(14) -0.17070(10) 0.0537(5) Uani 1 1 d . . .
C57 C 0.6667(2) 1.40811(14) -0.17092(10) 0.0526(4) Uani 1 1 d . . .
H57 H 0.7421 1.4108 -0.2102 0.063 Uiso 1 1 calc R . .
C58 C 0.66978(19) 1.33289(13) -0.11448(9) 0.0435(4) Uani 1 1 d . . .
C59 C 0.3381(2) 1.40899(14) 0.00876(10) 0.0522(4) Uani 1 1 d . . .
H591 H 0.3045 1.3397 0.0287 0.078 Uiso 1 1 calc R . .
H592 H 0.2583 1.4526 -0.0028 0.078 Uiso 1 1 calc R . .
H593 H 0.3772 1.4374 0.0417 0.078 Uiso 1 1 calc R . .
C60 C 0.4484(4) 1.61587(18) -0.23568(14) 0.0916(9) Uani 1 1 d . . .
H601 H 0.4642 1.6561 -0.2817 0.137 Uiso 1 1 calc R . .
H602 H 0.4406 1.6620 -0.2024 0.137 Uiso 1 1 calc R . .
H603 H 0.3602 1.5778 -0.2264 0.137 Uiso 1 1 calc R . .
C61 C 0.7870(2) 1.25281(15) -0.11930(11) 0.0535(4) Uani 1 1 d . . .
H611 H 0.8235 1.2417 -0.0775 0.080 Uiso 1 1 calc R . .
H612 H 0.8644 1.2759 -0.1585 0.080 Uiso 1 1 calc R . .
H613 H 0.7499 1.1886 -0.1251 0.080 Uiso 1 1 calc R . .


_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
O1 C8 1.3649(19) . ?
O1 C11 1.4308(19) . ?
O2 C11 1.379(2) . ?
O2 C12 1.424(2) . ?
O3 C28 1.373(2) . ?
O3 C32 1.424(2) . ?
O4 C36 1.3624(19) . ?
O4 C39 1.4302(18) . ?
O5 C39 1.3859(19) . ?
O5 C40 1.422(2) . ?
O6 C56 1.377(2) . ?
O6 C60 1.407(3) . ?
N1 C5 1.3416(19) . ?
N1 C1 1.347(2) . ?
N2 C7 1.330(2) . ?
N2 C6 1.3420(19) . ?
N3 C35 1.331(2) . ?
N3 C34 1.3426(19) . ?
N4 C16 1.351(2) . ?
N4 C17 1.362(2) . ?
N5 C20 1.352(2) . ?
N5 C21 1.357(2) . ?
N6 C45 1.326(2) . ?
N6 C44 1.338(2) . ?
N7 C48 1.329(2) . ?
N7 C49 1.336(2) . ?
C1 C2 1.397(2) . ?
C1 C6 1.482(2) . ?
C2 C3 1.377(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.374(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.394(2) . ?
C4 H4 0.9500 . ?
C5 C34 1.488(2) . ?
C6 C10 1.393(2) . ?
C7 C8 1.393(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.399(2) . ?
C9 C10 1.389(2) . ?
C9 C13 1.434(2) . ?
C10 H10 0.9500 . ?
C11 H111 0.9900 . ?
C11 H112 0.9900 . ?
C12 H121 0.9800 . ?
C12 H122 0.9800 . ?
C12 H123 0.9800 . ?
C13 C14 1.195(2) . ?
C14 C15 1.435(2) . ?
C15 C16 1.386(3) . ?
C15 C19 1.391(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.367(2) . ?
C17 C20 1.483(2) . ?
C18 C19 1.364(2) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C24 1.358(2) . ?
C21 C22 1.385(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.390(2) . ?
C22 C25 1.491(2) . ?
C23 C24 1.369(2) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C30 1.397(2) . ?
C25 C26 1.410(2) . ?
C26 C27 1.388(2) . ?
C26 C31 1.510(2) . ?
C27 C28 1.387(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.384(2) . ?
C29 C30 1.399(2) . ?
C29 H29 0.9500 . ?
C30 C33 1.510(2) . ?
C31 H311 0.9800 . ?
C31 H312 0.9800 . ?
C31 H313 0.9800 . ?
C32 H321 0.9800 . ?
C32 H322 0.9800 . ?
C32 H323 0.9800 . ?
C33 H331 0.9800 . ?
C33 H332 0.9800 . ?
C33 H333 0.9800 . ?
C34 C38 1.3920(19) . ?
C35 C36 1.395(2) . ?
C35 H35 0.9500 . ?
C36 C37 1.405(2) . ?
C37 C38 1.396(2) . ?
C37 C41 1.436(2) . ?
C38 H38 0.9500 . ?
C39 H391 0.9900 . ?
C39 H392 0.9900 . ?
C40 H401 0.9800 . ?
C40 H402 0.9800 . ?
C40 H403 0.9800 . ?
C41 C42 1.191(2) . ?
C42 C43 1.438(2) . ?
C43 C47 1.369(2) . ?
C43 C44 1.383(2) . ?
C44 H44 0.9500 . ?
C45 C46 1.370(2) . ?
C45 C48 1.490(2) . ?
C46 C47 1.380(2) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 C52 1.378(2) . ?
C49 C50 1.373(2) . ?
C49 H49 0.9500 . ?
C50 C51 1.382(2) . ?
C50 C53 1.499(2) . ?
C51 C52 1.388(2) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 C54 1.394(2) . ?
C53 C58 1.403(2) . ?
C54 C55 1.415(2) . ?
C54 C59 1.491(3) . ?
C55 C56 1.374(3) . ?
C55 H55 0.9500 . ?
C56 C57 1.375(3) . ?
C57 C58 1.389(2) . ?
C57 H57 0.9500 . ?
C58 C61 1.501(2) . ?
C59 H591 0.9800 . ?
C59 H592 0.9800 . ?
C59 H593 0.9800 . ?
C60 H601 0.9800 . ?
C60 H602 0.9800 . ?
C60 H603 0.9800 . ?
C61 H611 0.9800 . ?
C61 H612 0.9800 . ?
C61 H613 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
C8 O1 C11 116.83(13) . . ?
C11 O2 C12 112.86(14) . . ?
C28 O3 C32 117.72(15) . . ?
C36 O4 C39 117.52(12) . . ?
C39 O5 C40 112.79(13) . . ?
C56 O6 C60 117.8(2) . . ?
C5 N1 C1 118.41(12) . . ?
C7 N2 C6 118.44(13) . . ?
C35 N3 C34 118.45(13) . . ?
C16 N4 C17 117.81(15) . . ?
C20 N5 C21 118.39(16) . . ?
C45 N6 C44 117.97(14) . . ?
C48 N7 C49 118.24(15) . . ?
N1 C1 C2 122.27(15) . . ?
N1 C1 C6 117.47(12) . . ?
C2 C1 C6 120.26(14) . . ?
C3 C2 C1 118.48(16) . . ?
C3 C2 H2 120.8 . . ?
C1 C2 H2 120.8 . . ?
C4 C3 C2 119.69(15) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 119.01(16) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
N1 C5 C4 122.12(15) . . ?
N1 C5 C34 117.83(12) . . ?
C4 C5 C34 120.05(14) . . ?
N2 C6 C10 121.94(14) . . ?
N2 C6 C1 116.43(13) . . ?
C10 C6 C1 121.62(13) . . ?
N2 C7 C8 123.52(14) . . ?
N2 C7 H7 118.2 . . ?
C8 C7 H7 118.2 . . ?
O1 C8 C7 125.02(14) . . ?
O1 C8 C9 116.82(13) . . ?
C7 C8 C9 118.14(14) . . ?
C10 C9 C8 118.17(13) . . ?
C10 C9 C13 121.95(13) . . ?
C8 C9 C13 119.77(14) . . ?
C9 C10 C6 119.66(14) . . ?
C9 C10 H10 120.2 . . ?
C6 C10 H10 120.2 . . ?
O2 C11 O1 112.88(14) . . ?
O2 C11 H111 109.0 . . ?
O1 C11 H111 109.0 . . ?
O2 C11 H112 109.0 . . ?
O1 C11 H112 109.0 . . ?
H111 C11 H112 107.8 . . ?
O2 C12 H121 109.5 . . ?
O2 C12 H122 109.5 . . ?
H121 C12 H122 109.5 . . ?
O2 C12 H123 109.5 . . ?
H121 C12 H123 109.5 . . ?
H122 C12 H123 109.5 . . ?
C14 C13 C9 176.97(17) . . ?
C13 C14 C15 174.80(19) . . ?
C16 C15 C19 117.42(14) . . ?
C16 C15 C14 119.58(14) . . ?
C19 C15 C14 123.00(16) . . ?
N4 C16 C15 122.60(15) . . ?
N4 C16 H16 118.7 . . ?
C15 C16 H16 118.7 . . ?
N4 C17 C18 122.64(14) . . ?
N4 C17 C20 117.44(15) . . ?
C18 C17 C20 119.92(14) . . ?
C19 C18 C17 118.67(14) . . ?
C19 C18 H18 120.7 . . ?
C17 C18 H18 120.7 . . ?
C18 C19 C15 120.85(16) . . ?
C18 C19 H19 119.6 . . ?
C15 C19 H19 119.6 . . ?
N5 C20 C24 121.92(15) . . ?
N5 C20 C17 118.50(15) . . ?
C24 C20 C17 119.55(14) . . ?
N5 C21 C22 122.62(17) . . ?
N5 C21 H21 118.7 . . ?
C22 C21 H21 118.7 . . ?
C21 C22 C23 116.81(15) . . ?
C21 C22 C25 121.78(15) . . ?
C23 C22 C25 121.41(16) . . ?
C24 C23 C22 120.77(18) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C20 C24 C23 119.42(15) . . ?
C20 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C30 C25 C26 120.20(15) . . ?
C30 C25 C22 120.03(15) . . ?
C26 C25 C22 119.77(15) . . ?
C27 C26 C25 119.12(16) . . ?
C27 C26 C31 119.75(16) . . ?
C25 C26 C31 121.12(15) . . ?
C28 C27 C26 120.79(16) . . ?
C28 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
O3 C28 C29 124.50(16) . . ?
O3 C28 C27 115.40(16) . . ?
C29 C28 C27 120.10(15) . . ?
C28 C29 C30 120.39(16) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C25 C30 C29 119.38(15) . . ?
C25 C30 C33 121.91(15) . . ?
C29 C30 C33 118.71(15) . . ?
C26 C31 H311 109.5 . . ?
C26 C31 H312 109.5 . . ?
H311 C31 H312 109.5 . . ?
C26 C31 H313 109.5 . . ?
H311 C31 H313 109.5 . . ?
H312 C31 H313 109.5 . . ?
O3 C32 H321 109.5 . . ?
O3 C32 H322 109.5 . . ?
H321 C32 H322 109.5 . . ?
O3 C32 H323 109.5 . . ?
H321 C32 H323 109.5 . . ?
H322 C32 H323 109.5 . . ?
C30 C33 H331 109.5 . . ?
C30 C33 H332 109.5 . . ?
H331 C33 H332 109.5 . . ?
C30 C33 H333 109.5 . . ?
H331 C33 H333 109.5 . . ?
H332 C33 H333 109.5 . . ?
N3 C34 C38 122.24(14) . . ?
N3 C34 C5 116.21(13) . . ?
C38 C34 C5 121.54(13) . . ?
N3 C35 C36 123.59(14) . . ?
N3 C35 H35 118.2 . . ?
C36 C35 H35 118.2 . . ?
O4 C36 C35 125.00(14) . . ?
O4 C36 C37 116.92(13) . . ?
C35 C36 C37 118.08(14) . . ?
C38 C37 C36 118.11(13) . . ?
C38 C37 C41 121.48(13) . . ?
C36 C37 C41 120.41(14) . . ?
C34 C38 C37 119.48(14) . . ?
C34 C38 H38 120.3 . . ?
C37 C38 H38 120.3 . . ?
O5 C39 O4 112.66(13) . . ?
O5 C39 H391 109.1 . . ?
O4 C39 H391 109.1 . . ?
O5 C39 H392 109.1 . . ?
O4 C39 H392 109.1 . . ?
H391 C39 H392 107.8 . . ?
O5 C40 H401 109.5 . . ?
O5 C40 H402 109.5 . . ?
H401 C40 H402 109.5 . . ?
O5 C40 H403 109.5 . . ?
H401 C40 H403 109.5 . . ?
H402 C40 H403 109.5 . . ?
C42 C41 C37 178.75(18) . . ?
C41 C42 C43 176.45(18) . . ?
C47 C43 C44 116.37(14) . . ?
C47 C43 C42 121.77(15) . . ?
C44 C43 C42 121.85(14) . . ?
N6 C44 C43 124.31(15) . . ?
N6 C44 H44 117.8 . . ?
C43 C44 H44 117.8 . . ?
N6 C45 C46 121.59(15) . . ?
N6 C45 C48 118.14(14) . . ?
C46 C45 C48 120.25(15) . . ?
C45 C46 C47 119.69(17) . . ?
C45 C46 H46 120.2 . . ?
C47 C46 H46 120.2 . . ?
C43 C47 C46 119.82(17) . . ?
C43 C47 H47 120.1 . . ?
C46 C47 H47 120.1 . . ?
N7 C48 C52 121.30(15) . . ?
N7 C48 C45 116.26(14) . . ?
C52 C48 C45 122.44(14) . . ?
N7 C49 C50 125.07(16) . . ?
N7 C49 H49 117.5 . . ?
C50 C49 H49 117.5 . . ?
C49 C50 C51 116.02(15) . . ?
C49 C50 C53 120.04(14) . . ?
C51 C50 C53 123.92(14) . . ?
C50 C51 C52 119.91(16) . . ?
C50 C51 H51 120.0 . . ?
C52 C51 H51 120.0 . . ?
C48 C52 C51 119.45(16) . . ?
C48 C52 H52 120.3 . . ?
C51 C52 H52 120.3 . . ?
C54 C53 C58 119.81(15) . . ?
C54 C53 C50 121.06(15) . . ?
C58 C53 C50 119.10(14) . . ?
C53 C54 C55 119.22(17) . . ?
C53 C54 C59 121.23(15) . . ?
C55 C54 C59 119.54(16) . . ?
C56 C55 C54 120.23(16) . . ?
C56 C55 H55 119.9 . . ?
C54 C55 H55 119.9 . . ?
C55 C56 C57 120.24(16) . . ?
C55 C56 O6 124.78(19) . . ?
C57 C56 O6 114.98(19) . . ?
C56 C57 C58 120.98(18) . . ?
C56 C57 H57 119.5 . . ?
C58 C57 H57 119.5 . . ?
C57 C58 C53 119.45(16) . . ?
C57 C58 C61 118.80(17) . . ?
C53 C58 C61 121.71(15) . . ?
C54 C59 H591 109.5 . . ?
C54 C59 H592 109.5 . . ?
H591 C59 H592 109.5 . . ?
C54 C59 H593 109.5 . . ?
H591 C59 H593 109.5 . . ?
H592 C59 H593 109.5 . . ?
O6 C60 H601 109.5 . . ?
O6 C60 H602 109.5 . . ?
H601 C60 H602 109.5 . . ?
O6 C60 H603 109.5 . . ?
H601 C60 H603 109.5 . . ?
H602 C60 H603 109.5 . . ?
C58 C61 H611 109.5 . . ?
C58 C61 H612 109.5 . . ?
H611 C61 H612 109.5 . . ?
C58 C61 H613 109.5 . . ?
H611 C61 H613 109.5 . . ?
H612 C61 H613 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
C5 N1 C1 C2 1.6(2) . . . . ?
C5 N1 C1 C6 -177.93(13) . . . . ?
N1 C1 C2 C3 -1.5(3) . . . . ?
C6 C1 C2 C3 178.10(16) . . . . ?
C1 C2 C3 C4 0.1(3) . . . . ?
C2 C3 C4 C5 0.9(3) . . . . ?
C1 N1 C5 C4 -0.5(2) . . . . ?
C1 N1 C5 C34 179.13(13) . . . . ?
C3 C4 C5 N1 -0.8(3) . . . . ?
C3 C4 C5 C34 179.60(17) . . . . ?
C7 N2 C6 C10 2.4(2) . . . . ?
C7 N2 C6 C1 -176.70(15) . . . . ?
N1 C1 C6 N2 173.27(14) . . . . ?
C2 C1 C6 N2 -6.3(2) . . . . ?
N1 C1 C6 C10 -5.9(2) . . . . ?
C2 C1 C6 C10 174.55(15) . . . . ?
C6 N2 C7 C8 0.8(3) . . . . ?
C11 O1 C8 C7 -24.2(2) . . . . ?
C11 O1 C8 C9 154.37(15) . . . . ?
N2 C7 C8 O1 174.94(16) . . . . ?
N2 C7 C8 C9 -3.6(3) . . . . ?
O1 C8 C9 C10 -175.42(14) . . . . ?
C7 C8 C9 C10 3.3(2) . . . . ?
O1 C8 C9 C13 0.9(2) . . . . ?
C7 C8 C9 C13 179.58(16) . . . . ?
C8 C9 C10 C6 -0.3(2) . . . . ?
C13 C9 C10 C6 -176.58(15) . . . . ?
N2 C6 C10 C9 -2.6(2) . . . . ?
C1 C6 C10 C9 176.46(14) . . . . ?
C12 O2 C11 O1 71.75(19) . . . . ?
C8 O1 C11 O2 82.45(19) . . . . ?
C17 N4 C16 C15 0.2(3) . . . . ?
C19 C15 C16 N4 0.9(3) . . . . ?
C14 C15 C16 N4 -179.15(16) . . . . ?
C16 N4 C17 C18 -1.0(3) . . . . ?
C16 N4 C17 C20 178.76(16) . . . . ?
N4 C17 C18 C19 0.5(3) . . . . ?
C20 C17 C18 C19 -179.24(15) . . . . ?
C17 C18 C19 C15 0.8(3) . . . . ?
C16 C15 C19 C18 -1.4(3) . . . . ?
C14 C15 C19 C18 178.66(16) . . . . ?
C21 N5 C20 C24 1.5(3) . . . . ?
C21 N5 C20 C17 -176.19(16) . . . . ?
N4 C17 C20 N5 -169.50(16) . . . . ?
C18 C17 C20 N5 10.2(2) . . . . ?
N4 C17 C20 C24 12.7(2) . . . . ?
C18 C17 C20 C24 -167.57(15) . . . . ?
C20 N5 C21 C22 1.0(3) . . . . ?
N5 C21 C22 C23 -2.7(3) . . . . ?
N5 C21 C22 C25 177.32(17) . . . . ?
C21 C22 C23 C24 2.0(3) . . . . ?
C25 C22 C23 C24 -178.03(16) . . . . ?
N5 C20 C24 C23 -2.2(3) . . . . ?
C17 C20 C24 C23 175.50(15) . . . . ?
C22 C23 C24 C20 0.4(3) . . . . ?
C21 C22 C25 C30 -113.3(2) . . . . ?
C23 C22 C25 C30 66.6(2) . . . . ?
C21 C22 C25 C26 67.7(2) . . . . ?
C23 C22 C25 C26 -112.33(19) . . . . ?
C30 C25 C26 C27 -1.2(3) . . . . ?
C22 C25 C26 C27 177.78(16) . . . . ?
C30 C25 C26 C31 -179.79(16) . . . . ?
C22 C25 C26 C31 -0.8(3) . . . . ?
C25 C26 C27 C28 1.1(3) . . . . ?
C31 C26 C27 C28 179.68(17) . . . . ?
C32 O3 C28 C29 2.8(3) . . . . ?
C32 O3 C28 C27 -177.47(17) . . . . ?
C26 C27 C28 O3 -179.90(16) . . . . ?
C26 C27 C28 C29 -0.2(3) . . . . ?
O3 C28 C29 C30 179.09(16) . . . . ?
C27 C28 C29 C30 -0.6(3) . . . . ?
C26 C25 C30 C29 0.4(2) . . . . ?
C22 C25 C30 C29 -178.54(16) . . . . ?
C26 C25 C30 C33 -179.07(16) . . . . ?
C22 C25 C30 C33 2.0(2) . . . . ?
C28 C29 C30 C25 0.5(3) . . . . ?
C28 C29 C30 C33 -179.99(16) . . . . ?
C35 N3 C34 C38 0.8(2) . . . . ?
C35 N3 C34 C5 -178.07(14) . . . . ?
N1 C5 C34 N3 -170.27(14) . . . . ?
C4 C5 C34 N3 9.4(2) . . . . ?
N1 C5 C34 C38 10.9(2) . . . . ?
C4 C5 C34 C38 -169.45(16) . . . . ?
C34 N3 C35 C36 1.4(2) . . . . ?
C39 O4 C36 C35 -13.9(2) . . . . ?
C39 O4 C36 C37 166.48(14) . . . . ?
N3 C35 C36 O4 177.87(15) . . . . ?
N3 C35 C36 C37 -2.5(3) . . . . ?
O4 C36 C37 C38 -178.88(14) . . . . ?
C35 C36 C37 C38 1.5(2) . . . . ?
O4 C36 C37 C41 0.4(2) . . . . ?
C35 C36 C37 C41 -179.27(15) . . . . ?
N3 C34 C38 C37 -1.7(2) . . . . ?
C5 C34 C38 C37 177.08(14) . . . . ?
C36 C37 C38 C34 0.5(2) . . . . ?
C41 C37 C38 C34 -178.77(14) . . . . ?
C40 O5 C39 O4 72.62(18) . . . . ?
C36 O4 C39 O5 78.61(18) . . . . ?
C45 N6 C44 C43 0.4(3) . . . . ?
C47 C43 C44 N6 -4.4(3) . . . . ?
C42 C43 C44 N6 174.60(19) . . . . ?
C44 N6 C45 C46 3.6(3) . . . . ?
C44 N6 C45 C48 -174.98(17) . . . . ?
N6 C45 C46 C47 -3.4(4) . . . . ?
C48 C45 C46 C47 175.1(2) . . . . ?
C44 C43 C47 C46 4.5(4) . . . . ?
C42 C43 C47 C46 -174.6(2) . . . . ?
C45 C46 C47 C43 -0.9(4) . . . . ?
C49 N7 C48 C52 0.7(3) . . . . ?
C49 N7 C48 C45 -179.05(18) . . . . ?
N6 C45 C48 N7 -174.11(17) . . . . ?
C46 C45 C48 N7 7.3(3) . . . . ?
N6 C45 C48 C52 6.1(3) . . . . ?
C46 C45 C48 C52 -172.4(2) . . . . ?
C48 N7 C49 C50 -0.6(3) . . . . ?
N7 C49 C50 C51 0.3(3) . . . . ?
N7 C49 C50 C53 178.9(2) . . . . ?
C49 C50 C51 C52 -0.2(3) . . . . ?
C53 C50 C51 C52 -178.71(17) . . . . ?
N7 C48 C52 C51 -0.6(3) . . . . ?
C45 C48 C52 C51 179.17(17) . . . . ?
C50 C51 C52 C48 0.3(3) . . . . ?
C49 C50 C53 C54 82.4(2) . . . . ?
C51 C50 C53 C54 -99.1(2) . . . . ?
C49 C50 C53 C58 -95.3(2) . . . . ?
C51 C50 C53 C58 83.2(2) . . . . ?
C58 C53 C54 C55 2.2(2) . . . . ?
C50 C53 C54 C55 -175.53(15) . . . . ?
C58 C53 C54 C59 -176.60(15) . . . . ?
C50 C53 C54 C59 5.7(2) . . . . ?
C53 C54 C55 C56 -1.9(3) . . . . ?
C59 C54 C55 C56 176.88(16) . . . . ?
C54 C55 C56 C57 -0.4(3) . . . . ?
C54 C55 C56 O6 179.83(17) . . . . ?
C60 O6 C56 C55 -5.0(3) . . . . ?
C60 O6 C56 C57 175.23(19) . . . . ?
C55 C56 C57 C58 2.5(3) . . . . ?
O6 C56 C57 C58 -177.73(17) . . . . ?
C56 C57 C58 C53 -2.2(3) . . . . ?
C56 C57 C58 C61 175.38(17) . . . . ?
C54 C53 C58 C57 -0.2(2) . . . . ?
C50 C53 C58 C57 177.57(15) . . . . ?
C54 C53 C58 C61 -177.66(15) . . . . ?
C50 C53 C58 C61 0.1(2) . . . . ?

_database_code_depnum_ccdc_archive 'CCDC 995858'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_26a
# sg1101

_audit_creation_method           SHELXL-97
_audit_creation_date             17-Jan-2011

_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_moiety         'C51 H45 N5 O6'
_chemical_formula_sum            'C51 H45 N5 O6'
_chemical_formula_weight         823.94
_chemical_melting_point          ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 204 0.0181 0.0091
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
H H 180 0.0000 0.0000
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
N N 20 0.0311 0.0180
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
O O 24 0.0492 0.0322
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_symmetry_space_group_name_Hall  ?
_symmetry_Int_Tables_number      14

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

_cell_length_a                   11.64397(5)
_cell_length_b                   24.31232(11)
_cell_length_c                   15.41180(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.5261(4)
_cell_angle_gamma                90.00
_cell_volume                     4223.49(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    160(1)
_cell_measurement_reflns_used    26911
_cell_measurement_theta_min      1.8156
_cell_measurement_theta_max      74.1892

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1736
_exptl_absorpt_coefficient_mu    0.692
_exptl_absorpt_correction_T_min  0.49159
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
CrysAlisPro, Version 1.171.34.44 (Agilent Technologies, 2010)
;

_exptl_special_details           
;
Solvent used: deuterochloroform
Cooling Device: Oxford Instruments Cryojet XL
Crystal mount: on a glass fibre
Frames collected: 1356
Seconds exposure per frame: 1.5-100.0
Degrees rotation per frame: 1.0
Crystal-detector distance (mm): 55.0
Client: Janis Veliks
Sample code: JV-1-14  (SG1101)
;

_diffrn_ambient_temperature      160(1)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  
'Oxford Diffraction SuperNova, dual radiation diffractometer'
_diffrn_detector_area_resol_mean 10.3801
_diffrn_detector                 'Atlas CCD camera on \k goniostat'
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0

loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

_diffrn_reflns_number            31832
_diffrn_reflns_av_R_equivalents  0.0184
_diffrn_reflns_av_sigmaI/netI    0.0109
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.48
_diffrn_reflns_theta_max         74.36
_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        66.97
_diffrn_measured_fraction_theta_full 1.000
_reflns_number_total             8441
_reflns_number_gt                8043
_reflns_threshold_expression     'I > 2σ(I)'

_computing_data_collection       
'CrysAlisPro, Version 1.171.34.44 (Agilent Technologies, 2010)'
_computing_cell_refinement       
'CrysAlisPro, Version 1.171.34.44 (Agilent Technologies, 2010)'
_computing_data_reduction        
'CrysAlisPro, Version 1.171.34.44 (Agilent Technologies, 2010)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL97 and PLATON (Spek, 2009)'

_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. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0560P)²+1.7507P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8441
_refine_ls_number_parameters     567
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0424
_refine_ls_wR_factor_ref         0.1134
_refine_ls_wR_factor_gt          0.1122
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.733
_refine_diff_density_min         -0.216
_refine_diff_density_rms         0.041

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
O35 O 0.22514(10) 0.24033(4) -0.03436(7) 0.0381(2) Uani 1 1 d . . .
O38 O 0.64676(8) -0.29211(4) 0.73848(7) 0.0328(2) Uani 1 1 d . . .
O40 O 0.68292(11) -0.38627(4) 0.76274(9) 0.0528(3) Uani 1 1 d . . .
O51 O 0.81037(11) 0.15499(5) 0.34120(7) 0.0459(3) Uani 1 1 d . . .
O54 O 1.30444(8) 0.09098(4) 0.84278(6) 0.0320(2) Uani 1 1 d . . .
O56 O 1.43016(10) 0.16386(4) 0.85507(7) 0.0387(2) Uani 1 1 d . . .
N1 N 0.93965(10) -0.27150(5) 0.89117(7) 0.0294(2) Uani 1 1 d . . .
N2 N 1.10319(9) -0.14586(4) 0.88995(7) 0.0270(2) Uani 1 1 d . . .
N3 N 1.32116(10) -0.03994(5) 0.96271(8) 0.0303(2) Uani 1 1 d . . .
N4 N 0.61466(11) -0.07047(5) 0.42561(8) 0.0356(3) Uani 1 1 d . . .
N5 N 0.35288(10) 0.00743(4) 0.32442(7) 0.0276(2) Uani 1 1 d . . .
C1 C 0.83697(12) -0.29465(5) 0.85033(9) 0.0296(3) Uani 1 1 d . . .
H1 H 0.8195 -0.3301 0.8697 0.035 Uiso 1 1 calc R . .
C2 C 0.75342(11) -0.26972(5) 0.78058(8) 0.0261(3) Uani 1 1 d . . .
C3 C 0.77991(11) -0.21768(5) 0.75101(8) 0.0243(2) Uani 1 1 d . . .
C4 C 0.88797(11) -0.19387(5) 0.79405(8) 0.0252(2) Uani 1 1 d . . .
H4 H 0.9090 -0.1588 0.7758 0.030 Uiso 1 1 calc R . .
C5 C 0.96495(11) -0.22158(5) 0.86379(8) 0.0256(2) Uani 1 1 d . . .
C6 C 1.08088(11) -0.19755(5) 0.91174(8) 0.0271(3) Uani 1 1 d . . .
C7 C 1.16069(13) -0.22843(6) 0.97597(10) 0.0357(3) Uani 1 1 d . . .
H7 H 1.1418 -0.2648 0.9899 0.043 Uiso 1 1 calc R . .
C8 C 1.26764(14) -0.20492(7) 1.01877(11) 0.0441(4) Uani 1 1 d . . .
H8 H 1.3238 -0.2249 1.0628 0.053 Uiso 1 1 calc R . .
C9 C 1.29206(13) -0.15196(7) 0.99684(11) 0.0414(3) Uani 1 1 d . . .
H9 H 1.3655 -0.1351 1.0252 0.050 Uiso 1 1 calc R . .
C10 C 1.20725(12) -0.12343(6) 0.93220(9) 0.0299(3) Uani 1 1 d . . .
C11 C 1.23006(11) -0.06611(6) 0.90749(9) 0.0289(3) Uani 1 1 d . . .
C12 C 1.16026(12) -0.04155(6) 0.83033(9) 0.0303(3) Uani 1 1 d . . .
H12 H 1.0961 -0.0613 0.7931 0.036 Uiso 1 1 calc R . .
C13 C 1.18490(11) 0.01196(6) 0.80807(9) 0.0281(3) Uani 1 1 d . . .
C14 C 1.28054(11) 0.03920(5) 0.86614(9) 0.0280(3) Uani 1 1 d . . .
C15 C 1.34440(12) 0.01168(6) 0.94236(9) 0.0301(3) Uani 1 1 d . . .
H15 H 1.4078 0.0306 0.9820 0.036 Uiso 1 1 calc R . .
C16 C 0.70047(11) -0.18882(5) 0.67968(8) 0.0259(3) Uani 1 1 d . . .
C17 C 0.64223(12) -0.16062(5) 0.62122(8) 0.0270(3) Uani 1 1 d . . .
C18 C 0.58628(12) -0.12522(5) 0.54859(8) 0.0264(3) Uani 1 1 d . . .
C19 C 0.46762(12) -0.10948(6) 0.52917(9) 0.0324(3) Uani 1 1 d . . .
H19 H 0.4168 -0.1230 0.5638 0.039 Uiso 1 1 calc R . .
C20 C 0.42495(12) -0.07376(6) 0.45854(9) 0.0301(3) Uani 1 1 d . . .
H20 H 0.3445 -0.0622 0.4446 0.036 Uiso 1 1 calc R . .
C21 C 0.50040(11) -0.05499(5) 0.40835(8) 0.0259(3) Uani 1 1 d . . .
C22 C 0.65498(13) -0.10430(6) 0.49440(10) 0.0346(3) Uani 1 1 d . . .
H22 H 0.7361 -0.1148 0.5073 0.042 Uiso 1 1 calc R . .
C23 C 0.46008(12) -0.01559(5) 0.33314(8) 0.0265(3) Uani 1 1 d . . .
C24 C 0.53177(13) -0.00253(6) 0.27618(9) 0.0334(3) Uani 1 1 d . . .
H24 H 0.6066 -0.0199 0.2829 0.040 Uiso 1 1 calc R . .
C25 C 0.49245(13) 0.03618(6) 0.20953(9) 0.0344(3) Uani 1 1 d . . .
H25 H 0.5403 0.0453 0.1700 0.041 Uiso 1 1 calc R . .
C26 C 0.38286(12) 0.06180(5) 0.20019(8) 0.0278(3) Uani 1 1 d . . .
C27 C 0.31727(12) 0.04503(5) 0.25998(8) 0.0276(3) Uani 1 1 d . . .
H27 H 0.2418 0.0615 0.2544 0.033 Uiso 1 1 calc R . .
C28 C 0.34011(12) 0.10681(5) 0.13418(8) 0.0265(3) Uani 1 1 d . . .
C29 C 0.22883(12) 0.10382(5) 0.07219(8) 0.0287(3) Uani 1 1 d . . .
C30 C 0.18876(12) 0.14769(6) 0.01388(9) 0.0304(3) Uani 1 1 d . . .
H30 H 0.1141 0.1453 -0.0286 0.037 Uiso 1 1 calc R . .
C31 C 0.25739(13) 0.19473(6) 0.01758(8) 0.0298(3) Uani 1 1 d . . .
C32 C 0.36795(12) 0.19748(5) 0.07799(9) 0.0297(3) Uani 1 1 d . . .
H32 H 0.4152 0.2295 0.0797 0.036 Uiso 1 1 calc R . .
C33 C 0.41079(12) 0.15423(5) 0.13594(8) 0.0278(3) Uani 1 1 d . . .
C34 C 0.14824(13) 0.05434(6) 0.06482(10) 0.0374(3) Uani 1 1 d . . .
H341 H 0.1962 0.0213 0.0835 0.056 Uiso 1 1 calc R . .
H342 H 0.1022 0.0501 0.0026 0.056 Uiso 1 1 calc R . .
H343 H 0.0941 0.0596 0.1036 0.056 Uiso 1 1 calc R . .
C36 C 0.11327(15) 0.23887(7) -0.09874(11) 0.0467(4) Uani 1 1 d . . .
H361 H 0.1134 0.2092 -0.1418 0.070 Uiso 1 1 calc R . .
H362 H 0.0993 0.2741 -0.1305 0.070 Uiso 1 1 calc R . .
H363 H 0.0502 0.2322 -0.0682 0.070 Uiso 1 1 calc R . .
C37 C 0.53158(13) 0.16112(6) 0.20002(9) 0.0362(3) Uani 1 1 d . . .
H371 H 0.5304 0.1456 0.2585 0.054 Uiso 1 1 calc R . .
H372 H 0.5515 0.2003 0.2067 0.054 Uiso 1 1 calc R . .
H373 H 0.5912 0.1419 0.1763 0.054 Uiso 1 1 calc R . .
C39 C 0.61539(14) -0.34215(6) 0.77592(12) 0.0416(3) Uani 1 1 d . . .
H391 H 0.6250 -0.3370 0.8411 0.050 Uiso 1 1 calc R . .
H392 H 0.5308 -0.3503 0.7485 0.050 Uiso 1 1 calc R . .
C41 C 0.6507(2) -0.40696(9) 0.67389(17) 0.0748(6) Uani 1 1 d . . .
H411 H 0.6524 -0.3770 0.6317 0.112 Uiso 1 1 calc R . .
H412 H 0.5705 -0.4225 0.6615 0.112 Uiso 1 1 calc R . .
H413 H 0.7069 -0.4357 0.6671 0.112 Uiso 1 1 calc R . .
C42 C 1.11639(13) 0.03914(5) 0.72616(11) 0.0342(3) Uani 1 1 d . . .
C43 C 1.06712(11) 0.05983(6) 0.66402(10) 0.0328(3) Uani 1 1 d . . .
C44 C 1.00157(12) 0.08694(6) 0.58071(9) 0.0298(3) Uani 1 1 d . . .
C45 C 1.03522(12) 0.13922(6) 0.55620(9) 0.0334(3) Uani 1 1 d . . .
C46 C 0.97277(13) 0.16298(6) 0.47631(10) 0.0358(3) Uani 1 1 d . . .
H46 H 0.9955 0.1981 0.4592 0.043 Uiso 1 1 calc R . .
C47 C 0.87693(13) 0.13545(6) 0.42122(9) 0.0350(3) Uani 1 1 d . . .
C48 C 0.84292(12) 0.08409(6) 0.44589(10) 0.0346(3) Uani 1 1 d . . .
H48 H 0.7769 0.0659 0.4080 0.042 Uiso 1 1 calc R . .
C49 C 0.90391(12) 0.05908(6) 0.52494(9) 0.0311(3) Uani 1 1 d . . .
C50 C 1.13684(15) 0.16974(7) 0.61713(11) 0.0440(4) Uani 1 1 d . . .
H501 H 1.1613 0.2002 0.5842 0.066 Uiso 1 1 calc R . .
H502 H 1.2038 0.1446 0.6382 0.066 Uiso 1 1 calc R . .
H503 H 1.1115 0.1843 0.6687 0.066 Uiso 1 1 calc R . .
C52 C 0.84651(16) 0.20529(7) 0.30928(11) 0.0459(4) Uani 1 1 d . . .
H521 H 0.7938 0.2139 0.2506 0.069 Uiso 1 1 calc R . .
H522 H 0.9282 0.2017 0.3036 0.069 Uiso 1 1 calc R . .
H523 H 0.8425 0.2349 0.3516 0.069 Uiso 1 1 calc R . .
C53 C 0.86724(13) 0.00354(6) 0.55119(11) 0.0383(3) Uani 1 1 d . . .
H531 H 0.8354 0.0073 0.6040 0.058 Uiso 1 1 calc R . .
H532 H 0.9363 -0.0210 0.5652 0.058 Uiso 1 1 calc R . .
H533 H 0.8062 -0.0119 0.5015 0.058 Uiso 1 1 calc R . .
C55 C 1.41406(12) 0.11457(6) 0.89364(9) 0.0321(3) Uani 1 1 d . . .
H551 H 1.4108 0.1204 0.9566 0.039 Uiso 1 1 calc R . .
H552 H 1.4809 0.0895 0.8934 0.039 Uiso 1 1 calc R . .
C57 C 1.46785(17) 0.15780(8) 0.77423(12) 0.0508(4) Uani 1 1 d . . .
H571 H 1.4081 0.1369 0.7305 0.076 Uiso 1 1 calc R . .
H572 H 1.5437 0.1381 0.7870 0.076 Uiso 1 1 calc R . .
H573 H 1.4776 0.1942 0.7497 0.076 Uiso 1 1 calc R . .


_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
O35 C31 1.3640(16) . ?
O35 C36 1.4263(19) . ?
O38 C2 1.3621(16) . ?
O38 C39 1.4324(16) . ?
O40 C39 1.375(2) . ?
O40 C41 1.418(3) . ?
O51 C47 1.3667(17) . ?
O51 C52 1.421(2) . ?
O54 C14 1.3572(16) . ?
O54 C55 1.4390(16) . ?
O56 C55 1.3714(17) . ?
O56 C57 1.428(2) . ?
N1 C1 1.3285(18) . ?
N1 C5 1.3416(17) . ?
N2 C10 1.3393(17) . ?
N2 C6 1.3428(17) . ?
N3 C15 1.3375(18) . ?
N3 C11 1.3422(17) . ?
N4 C22 1.3309(18) . ?
N4 C21 1.3434(17) . ?
N5 C27 1.3370(16) . ?
N5 C23 1.3435(17) . ?
C1 C2 1.3945(18) . ?
C1 H1 0.9500 . ?
C2 C3 1.4052(17) . ?
C3 C4 1.3927(18) . ?
C3 C16 1.4304(17) . ?
C4 C5 1.3890(17) . ?
C4 H4 0.9500 . ?
C5 C6 1.4864(18) . ?
C6 C7 1.3950(18) . ?
C7 C8 1.379(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.379(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.3981(19) . ?
C9 H9 0.9500 . ?
C10 C11 1.4862(19) . ?
C11 C12 1.3950(18) . ?
C12 C13 1.3935(19) . ?
C12 H12 0.9500 . ?
C13 C14 1.4070(18) . ?
C13 C42 1.470(2) . ?
C14 C15 1.3936(19) . ?
C15 H15 0.9500 . ?
C16 C17 1.1981(19) . ?
C17 C18 1.4326(17) . ?
C18 C22 1.390(2) . ?
C18 C19 1.3919(19) . ?
C19 C20 1.3838(18) . ?
C19 H19 0.9500 . ?
C20 C21 1.3854(19) . ?
C20 H20 0.9500 . ?
C21 C23 1.4862(17) . ?
C22 H22 0.9500 . ?
C23 C24 1.3914(19) . ?
C24 C25 1.3836(19) . ?
C24 H24 0.9500 . ?
C25 C26 1.3947(19) . ?
C25 H25 0.9500 . ?
C26 C27 1.3970(19) . ?
C26 C28 1.4919(17) . ?
C27 H27 0.9500 . ?
C28 C29 1.4057(18) . ?
C28 C33 1.4129(19) . ?
C29 C30 1.3975(18) . ?
C29 C34 1.5122(19) . ?
C30 C31 1.388(2) . ?
C30 H30 0.9500 . ?
C31 C32 1.388(2) . ?
C32 C33 1.3887(18) . ?
C32 H32 0.9500 . ?
C33 C37 1.5116(19) . ?
C34 H341 0.9800 . ?
C34 H342 0.9800 . ?
C34 H343 0.9800 . ?
C36 H361 0.9800 . ?
C36 H362 0.9800 . ?
C36 H363 0.9800 . ?
C37 H371 0.9800 . ?
C37 H372 0.9800 . ?
C37 H373 0.9800 . ?
C39 H391 0.9900 . ?
C39 H392 0.9900 . ?
C41 H411 0.9800 . ?
C41 H412 0.9800 . ?
C41 H413 0.9800 . ?
C42 C43 1.106(2) . ?
C43 C44 1.475(2) . ?
C44 C45 1.409(2) . ?
C44 C49 1.4143(19) . ?
C45 C46 1.389(2) . ?
C45 C50 1.508(2) . ?
C46 C47 1.392(2) . ?
C46 H46 0.9500 . ?
C47 C48 1.391(2) . ?
C48 C49 1.387(2) . ?
C48 H48 0.9500 . ?
C49 C53 1.502(2) . ?
C50 H501 0.9800 . ?
C50 H502 0.9800 . ?
C50 H503 0.9800 . ?
C52 H521 0.9800 . ?
C52 H522 0.9800 . ?
C52 H523 0.9800 . ?
C53 H531 0.9800 . ?
C53 H532 0.9800 . ?
C53 H533 0.9800 . ?
C55 H551 0.9900 . ?
C55 H552 0.9900 . ?
C57 H571 0.9800 . ?
C57 H572 0.9800 . ?
C57 H573 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
C31 O35 C36 117.19(12) . . ?
C2 O38 C39 116.21(11) . . ?
C39 O40 C41 113.38(15) . . ?
C47 O51 C52 117.49(13) . . ?
C14 O54 C55 115.98(10) . . ?
C55 O56 C57 113.15(12) . . ?
C1 N1 C5 118.47(11) . . ?
C10 N2 C6 117.88(11) . . ?
C15 N3 C11 118.05(12) . . ?
C22 N4 C21 117.69(12) . . ?
C27 N5 C23 117.79(11) . . ?
N1 C1 C2 123.51(12) . . ?
N1 C1 H1 118.2 . . ?
C2 C1 H1 118.2 . . ?
O38 C2 C1 124.75(11) . . ?
O38 C2 C3 116.96(11) . . ?
C1 C2 C3 118.29(12) . . ?
C4 C3 C2 117.73(11) . . ?
C4 C3 C16 119.67(11) . . ?
C2 C3 C16 122.60(11) . . ?
C5 C4 C3 119.84(11) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
N1 C5 C4 122.15(12) . . ?
N1 C5 C6 116.29(11) . . ?
C4 C5 C6 121.55(11) . . ?
N2 C6 C7 123.02(12) . . ?
N2 C6 C5 116.88(11) . . ?
C7 C6 C5 120.10(12) . . ?
C8 C7 C6 118.53(13) . . ?
C8 C7 H7 120.7 . . ?
C6 C7 H7 120.7 . . ?
C7 C8 C9 119.13(13) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 H8 120.4 . . ?
C8 C9 C10 119.05(14) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 H9 120.5 . . ?
N2 C10 C9 122.39(13) . . ?
N2 C10 C11 117.08(11) . . ?
C9 C10 C11 120.54(12) . . ?
N3 C11 C12 122.44(12) . . ?
N3 C11 C10 116.46(11) . . ?
C12 C11 C10 121.09(12) . . ?
C13 C12 C11 119.83(12) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C12 C13 C14 117.51(12) . . ?
C12 C13 C42 122.01(12) . . ?
C14 C13 C42 120.46(12) . . ?
O54 C14 C15 124.56(12) . . ?
O54 C14 C13 116.75(12) . . ?
C15 C14 C13 118.68(12) . . ?
N3 C15 C14 123.47(12) . . ?
N3 C15 H15 118.3 . . ?
C14 C15 H15 118.3 . . ?
C17 C16 C3 173.52(13) . . ?
C16 C17 C18 172.82(14) . . ?
C22 C18 C19 117.40(12) . . ?
C22 C18 C17 118.16(12) . . ?
C19 C18 C17 124.44(12) . . ?
C20 C19 C18 118.87(13) . . ?
C20 C19 H19 120.6 . . ?
C18 C19 H19 120.6 . . ?
C19 C20 C21 119.54(12) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
N4 C21 C20 122.17(12) . . ?
N4 C21 C23 116.00(12) . . ?
C20 C21 C23 121.81(12) . . ?
N4 C22 C18 124.31(13) . . ?
N4 C22 H22 117.8 . . ?
C18 C22 H22 117.8 . . ?
N5 C23 C24 122.09(12) . . ?
N5 C23 C21 116.76(11) . . ?
C24 C23 C21 121.13(12) . . ?
C25 C24 C23 118.97(12) . . ?
C25 C24 H24 120.5 . . ?
C23 C24 H24 120.5 . . ?
C24 C25 C26 120.29(13) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C25 C26 C27 116.03(12) . . ?
C25 C26 C28 122.56(12) . . ?
C27 C26 C28 121.32(12) . . ?
N5 C27 C26 124.79(12) . . ?
N5 C27 H27 117.6 . . ?
C26 C27 H27 117.6 . . ?
C29 C28 C33 119.24(12) . . ?
C29 C28 C26 121.24(12) . . ?
C33 C28 C26 119.49(12) . . ?
C30 C29 C28 119.98(12) . . ?
C30 C29 C34 117.26(12) . . ?
C28 C29 C34 122.75(12) . . ?
C31 C30 C29 120.44(12) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
O35 C31 C30 125.08(13) . . ?
O35 C31 C32 115.27(12) . . ?
C30 C31 C32 119.65(12) . . ?
C31 C32 C33 121.19(13) . . ?
C31 C32 H32 119.4 . . ?
C33 C32 H32 119.4 . . ?
C32 C33 C28 119.48(12) . . ?
C32 C33 C37 117.48(12) . . ?
C28 C33 C37 123.03(12) . . ?
C29 C34 H341 109.5 . . ?
C29 C34 H342 109.5 . . ?
H341 C34 H342 109.5 . . ?
C29 C34 H343 109.5 . . ?
H341 C34 H343 109.5 . . ?
H342 C34 H343 109.5 . . ?
O35 C36 H361 109.5 . . ?
O35 C36 H362 109.5 . . ?
H361 C36 H362 109.5 . . ?
O35 C36 H363 109.5 . . ?
H361 C36 H363 109.5 . . ?
H362 C36 H363 109.5 . . ?
C33 C37 H371 109.5 . . ?
C33 C37 H372 109.5 . . ?
H371 C37 H372 109.5 . . ?
C33 C37 H373 109.5 . . ?
H371 C37 H373 109.5 . . ?
H372 C37 H373 109.5 . . ?
O40 C39 O38 112.95(13) . . ?
O40 C39 H391 109.0 . . ?
O38 C39 H391 109.0 . . ?
O40 C39 H392 109.0 . . ?
O38 C39 H392 109.0 . . ?
H391 C39 H392 107.8 . . ?
O40 C41 H411 109.5 . . ?
O40 C41 H412 109.5 . . ?
H411 C41 H412 109.5 . . ?
O40 C41 H413 109.5 . . ?
H411 C41 H413 109.5 . . ?
H412 C41 H413 109.5 . . ?
C43 C42 C13 178.44(15) . . ?
C42 C43 C44 179.48(16) . . ?
C45 C44 C49 120.28(12) . . ?
C45 C44 C43 121.24(12) . . ?
C49 C44 C43 118.47(12) . . ?
C46 C45 C44 119.58(13) . . ?
C46 C45 C50 120.13(14) . . ?
C44 C45 C50 120.28(13) . . ?
C45 C46 C47 120.13(14) . . ?
C45 C46 H46 119.9 . . ?
C47 C46 H46 119.9 . . ?
O51 C47 C48 115.01(13) . . ?
O51 C47 C46 124.71(14) . . ?
C48 C47 C46 120.28(13) . . ?
C49 C48 C47 121.01(13) . . ?
C49 C48 H48 119.5 . . ?
C47 C48 H48 119.5 . . ?
C48 C49 C44 118.71(13) . . ?
C48 C49 C53 120.87(13) . . ?
C44 C49 C53 120.42(13) . . ?
C45 C50 H501 109.5 . . ?
C45 C50 H502 109.5 . . ?
H501 C50 H502 109.5 . . ?
C45 C50 H503 109.5 . . ?
H501 C50 H503 109.5 . . ?
H502 C50 H503 109.5 . . ?
O51 C52 H521 109.5 . . ?
O51 C52 H522 109.5 . . ?
H521 C52 H522 109.5 . . ?
O51 C52 H523 109.5 . . ?
H521 C52 H523 109.5 . . ?
H522 C52 H523 109.5 . . ?
C49 C53 H531 109.5 . . ?
C49 C53 H532 109.5 . . ?
H531 C53 H532 109.5 . . ?
C49 C53 H533 109.5 . . ?
H531 C53 H533 109.5 . . ?
H532 C53 H533 109.5 . . ?
O56 C55 O54 108.13(11) . . ?
O56 C55 H551 110.1 . . ?
O54 C55 H551 110.1 . . ?
O56 C55 H552 110.1 . . ?
O54 C55 H552 110.1 . . ?
H551 C55 H552 108.4 . . ?
O56 C57 H571 109.5 . . ?
O56 C57 H572 109.5 . . ?
H571 C57 H572 109.5 . . ?
O56 C57 H573 109.5 . . ?
H571 C57 H573 109.5 . . ?
H572 C57 H573 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
C5 N1 C1 C2 -0.3(2) . . . . ?
C39 O38 C2 C1 6.68(19) . . . . ?
C39 O38 C2 C3 -173.19(12) . . . . ?
N1 C1 C2 O38 -178.92(12) . . . . ?
N1 C1 C2 C3 0.9(2) . . . . ?
O38 C2 C3 C4 179.23(11) . . . . ?
C1 C2 C3 C4 -0.65(18) . . . . ?
O38 C2 C3 C16 -0.45(18) . . . . ?
C1 C2 C3 C16 179.67(12) . . . . ?
C2 C3 C4 C5 -0.18(18) . . . . ?
C16 C3 C4 C5 179.51(11) . . . . ?
C1 N1 C5 C4 -0.56(19) . . . . ?
C1 N1 C5 C6 179.98(11) . . . . ?
C3 C4 C5 N1 0.82(19) . . . . ?
C3 C4 C5 C6 -179.75(11) . . . . ?
C10 N2 C6 C7 0.12(19) . . . . ?
C10 N2 C6 C5 -179.86(11) . . . . ?
N1 C5 C6 N2 -174.81(11) . . . . ?
C4 C5 C6 N2 5.73(18) . . . . ?
N1 C5 C6 C7 5.21(18) . . . . ?
C4 C5 C6 C7 -174.26(12) . . . . ?
N2 C6 C7 C8 -0.3(2) . . . . ?
C5 C6 C7 C8 179.67(14) . . . . ?
C6 C7 C8 C9 0.0(3) . . . . ?
C7 C8 C9 C10 0.4(3) . . . . ?
C6 N2 C10 C9 0.4(2) . . . . ?
C6 N2 C10 C11 -179.71(11) . . . . ?
C8 C9 C10 N2 -0.7(2) . . . . ?
C8 C9 C10 C11 179.43(15) . . . . ?
C15 N3 C11 C12 0.4(2) . . . . ?
C15 N3 C11 C10 179.83(12) . . . . ?
N2 C10 C11 N3 165.94(12) . . . . ?
C9 C10 C11 N3 -14.14(19) . . . . ?
N2 C10 C11 C12 -14.59(19) . . . . ?
C9 C10 C11 C12 165.33(14) . . . . ?
N3 C11 C12 C13 0.5(2) . . . . ?
C10 C11 C12 C13 -178.97(12) . . . . ?
C11 C12 C13 C14 -0.40(19) . . . . ?
C11 C12 C13 C42 178.14(12) . . . . ?
C55 O54 C14 C15 9.95(18) . . . . ?
C55 O54 C14 C13 -169.50(11) . . . . ?
C12 C13 C14 O54 179.05(11) . . . . ?
C42 C13 C14 O54 0.48(18) . . . . ?
C12 C13 C14 C15 -0.44(18) . . . . ?
C42 C13 C14 C15 -179.00(12) . . . . ?
C11 N3 C15 C14 -1.3(2) . . . . ?
O54 C14 C15 N3 -178.11(12) . . . . ?
C13 C14 C15 N3 1.3(2) . . . . ?
C22 C18 C19 C20 -0.8(2) . . . . ?
C17 C18 C19 C20 178.16(12) . . . . ?
C18 C19 C20 C21 0.7(2) . . . . ?
C22 N4 C21 C20 -1.1(2) . . . . ?
C22 N4 C21 C23 177.81(12) . . . . ?
C19 C20 C21 N4 0.2(2) . . . . ?
C19 C20 C21 C23 -178.55(12) . . . . ?
C21 N4 C22 C18 1.0(2) . . . . ?
C19 C18 C22 N4 -0.1(2) . . . . ?
C17 C18 C22 N4 -179.07(13) . . . . ?
C27 N5 C23 C24 -1.80(19) . . . . ?
C27 N5 C23 C21 176.77(11) . . . . ?
N4 C21 C23 N5 -169.14(12) . . . . ?
C20 C21 C23 N5 9.73(18) . . . . ?
N4 C21 C23 C24 9.45(18) . . . . ?
C20 C21 C23 C24 -171.69(13) . . . . ?
N5 C23 C24 C25 1.3(2) . . . . ?
C21 C23 C24 C25 -177.22(13) . . . . ?
C23 C24 C25 C26 0.3(2) . . . . ?
C24 C25 C26 C27 -1.3(2) . . . . ?
C24 C25 C26 C28 175.25(13) . . . . ?
C23 N5 C27 C26 0.73(19) . . . . ?
C25 C26 C27 N5 0.8(2) . . . . ?
C28 C26 C27 N5 -175.80(12) . . . . ?
C25 C26 C28 C29 126.78(15) . . . . ?
C27 C26 C28 C29 -56.85(17) . . . . ?
C25 C26 C28 C33 -55.47(18) . . . . ?
C27 C26 C28 C33 120.91(14) . . . . ?
C33 C28 C29 C30 -0.69(18) . . . . ?
C26 C28 C29 C30 177.07(12) . . . . ?
C33 C28 C29 C34 179.13(12) . . . . ?
C26 C28 C29 C34 -3.12(19) . . . . ?
C28 C29 C30 C31 -0.96(19) . . . . ?
C34 C29 C30 C31 179.21(12) . . . . ?
C36 O35 C31 C30 -1.5(2) . . . . ?
C36 O35 C31 C32 178.70(13) . . . . ?
C29 C30 C31 O35 -178.04(12) . . . . ?
C29 C30 C31 C32 1.76(19) . . . . ?
O35 C31 C32 C33 178.92(12) . . . . ?
C30 C31 C32 C33 -0.91(19) . . . . ?
C31 C32 C33 C28 -0.75(19) . . . . ?
C31 C32 C33 C37 -179.41(12) . . . . ?
C29 C28 C33 C32 1.53(18) . . . . ?
C26 C28 C33 C32 -176.27(11) . . . . ?
C29 C28 C33 C37 -179.89(12) . . . . ?
C26 C28 C33 C37 2.32(18) . . . . ?
C41 O40 C39 O38 -75.62(19) . . . . ?
C2 O38 C39 O40 -70.41(17) . . . . ?
C49 C44 C45 C46 -0.8(2) . . . . ?
C43 C44 C45 C46 178.71(12) . . . . ?
C49 C44 C45 C50 177.99(13) . . . . ?
C43 C44 C45 C50 -2.5(2) . . . . ?
C44 C45 C46 C47 0.5(2) . . . . ?
C50 C45 C46 C47 -178.26(14) . . . . ?
C52 O51 C47 C48 -175.31(13) . . . . ?
C52 O51 C47 C46 4.4(2) . . . . ?
C45 C46 C47 O51 -179.50(14) . . . . ?
C45 C46 C47 C48 0.2(2) . . . . ?
O51 C47 C48 C49 179.10(13) . . . . ?
C46 C47 C48 C49 -0.6(2) . . . . ?
C47 C48 C49 C44 0.3(2) . . . . ?
C47 C48 C49 C53 -179.77(13) . . . . ?
C45 C44 C49 C48 0.37(19) . . . . ?
C43 C44 C49 C48 -179.14(12) . . . . ?
C45 C44 C49 C53 -179.55(12) . . . . ?
C43 C44 C49 C53 0.94(19) . . . . ?
C57 O56 C55 O54 -75.83(15) . . . . ?
C14 O54 C55 O56 173.39(11) . . . . ?

_database_code_depnum_ccdc_archive 'CCDC 995859'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_L1
# SG1209

_audit_creation_method           SHELXL-97
_audit_creation_date             24-May-2012

_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_moiety         'C31 H19 N3 O2'
_chemical_formula_sum            'C31 H19 N3 O2'
_chemical_formula_weight         465.51
_chemical_melting_point          ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 124 0.0033 0.0016
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
H H 76 0.0000 0.0000
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
N N 12 0.0061 0.0033
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
O O 8 0.0106 0.0060
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  ?
_symmetry_Int_Tables_number      14

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                   30.3556(6)
_cell_length_b                   5.6110(1)
_cell_length_c                   13.1495(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.9605(12)
_cell_angle_gamma                90.00
_cell_volume                     2236.70(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    160(1)
_cell_measurement_reflns_used    5609
_cell_measurement_theta_min      2.0
_cell_measurement_theta_max      27.5

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             968
_exptl_absorpt_coefficient_mu    0.0879
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?

_exptl_special_details           
;
Solvent used: dichloromethane / diethyl ether
Cooling Device: Oxford Cryosystems Cryostream 700
Crystal mount: glued on a glass fibre
Mosaicity (deg.): 0.431(1)
Frames collected: 1099
Seconds exposure per frame: 13
Degrees rotation per frame: 0.8
Crystal-Detector distance (mm): 43.0
;

_diffrn_ambient_temperature      160(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'Nonius FR590 sealed tube generator'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_detector                 '65 mm CCD camera on \k goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector diffractometer'
_diffrn_measurement_method       'φ and ω scans with κ offsets'
_diffrn_detector_area_resol_mean 9
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0

loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

_diffrn_reflns_number            43718
_diffrn_reflns_av_R_equivalents  0.0830
_diffrn_reflns_av_sigmaI/netI    0.0811
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.44
_diffrn_reflns_theta_max         27.50
_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.997
_reflns_number_total             5133
_reflns_number_gt                3010
_reflns_threshold_expression     'I > 2σ(I)'

_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_reduction        
'DENZO-SMN and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL97 and PLATON (Spek, 2009)'

_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. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0426P)²+0.2512P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5123
_refine_ls_number_parameters     325
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1069
_refine_ls_R_factor_gt           0.0493
_refine_ls_wR_factor_ref         0.1193
_refine_ls_wR_factor_gt          0.0975
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.220
_refine_diff_density_min         -0.208
_refine_diff_density_rms         0.046

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
O1 O 0.11016(4) 0.65528(19) 0.42692(8) 0.0353(3) Uani 1 1 d . . .
O2 O 0.38988(4) -0.50416(19) 0.82561(8) 0.0363(3) Uani 1 1 d . . .
N1 N 0.17250(5) 0.7572(2) 0.66804(10) 0.0366(4) Uani 1 1 d . . .
N2 N 0.25065(4) 0.3140(2) 0.76153(9) 0.0319(3) Uani 1 1 d . . .
N3 N 0.33096(5) 0.0049(3) 0.92443(9) 0.0366(4) Uani 1 1 d . . .
C1 C 0.11531(5) 0.4437(3) 0.37297(12) 0.0320(4) Uani 1 1 d . . .
C2 C 0.14650(5) 0.3036(3) 0.41941(11) 0.0348(4) Uani 1 1 d . . .
H2 H 0.1560 0.1522 0.3967 0.042 Uiso 1 1 calc R . .
C3 C 0.16268(5) 0.4269(3) 0.50966(12) 0.0316(4) Uani 1 1 d . . .
C4 C 0.19232(5) 0.3820(3) 0.59187(11) 0.0337(4) Uani 1 1 d . . .
H4 H 0.2096 0.2408 0.5949 0.040 Uiso 1 1 calc R . .
C5 C 0.19572(5) 0.5509(3) 0.66928(12) 0.0319(4) Uani 1 1 d . . .
C6 C 0.22434(5) 0.5062(3) 0.76293(11) 0.0310(4) Uani 1 1 d . . .
C7 C 0.22246(5) 0.6543(3) 0.84773(12) 0.0354(4) Uani 1 1 d . . .
H7 H 0.2042 0.7919 0.8458 0.043 Uiso 1 1 calc R . .
C8 C 0.24777(6) 0.5964(3) 0.93462(12) 0.0376(4) Uani 1 1 d . . .
H8 H 0.2466 0.6919 0.9941 0.045 Uiso 1 1 calc R . .
C9 C 0.27477(6) 0.3979(3) 0.93414(12) 0.0363(4) Uani 1 1 d . . .
H9 H 0.2922 0.3545 0.9933 0.044 Uiso 1 1 calc R . .
C10 C 0.27594(5) 0.2627(3) 0.84557(11) 0.0313(4) Uani 1 1 d . . .
C11 C 0.30592(5) 0.0544(3) 0.83879(11) 0.0307(4) Uani 1 1 d . . .
C12 C 0.30734(5) -0.0800(3) 0.74982(12) 0.0320(4) Uani 1 1 d . . .
H12 H 0.2890 -0.0419 0.6914 0.038 Uiso 1 1 calc R . .
C13 C 0.33653(5) -0.2721(3) 0.74902(11) 0.0287(4) Uani 1 1 d . . .
C14 C 0.34955(5) -0.4487(3) 0.67769(12) 0.0323(4) Uani 1 1 d . . .
H14 H 0.3378 -0.4696 0.6099 0.039 Uiso 1 1 calc R . .
C15 C 0.38185(5) -0.5798(3) 0.72548(11) 0.0321(4) Uani 1 1 d . . .
C16 C 0.41008(5) -0.7735(3) 0.69376(12) 0.0316(4) Uani 1 1 d . . .
C17 C 0.43366(5) -0.9138(3) 0.76472(12) 0.0361(4) Uani 1 1 d . . .
H17 H 0.4310 -0.8851 0.8353 0.043 Uiso 1 1 calc R . .
C18 C 0.46084(6) -1.0944(3) 0.73382(13) 0.0411(5) Uani 1 1 d . . .
H18 H 0.4763 -1.1910 0.7831 0.049 Uiso 1 1 calc R . .
C19 C 0.46560(6) -1.1347(3) 0.63134(13) 0.0420(5) Uani 1 1 d . . .
H19 H 0.4846 -1.2576 0.6101 0.050 Uiso 1 1 calc R . .
C20 C 0.44267(6) -0.9958(3) 0.55999(13) 0.0420(5) Uani 1 1 d . . .
H20 H 0.4462 -1.0225 0.4895 0.050 Uiso 1 1 calc R . .
C21 C 0.41454(6) -0.8180(3) 0.59006(12) 0.0386(4) Uani 1 1 d . . .
H21 H 0.3983 -0.7263 0.5404 0.046 Uiso 1 1 calc R . .
C22 C 0.36186(5) -0.3155(3) 0.83772(11) 0.0312(4) Uani 1 1 d . . .
C23 C 0.35876(6) -0.1797(3) 0.92368(12) 0.0379(4) Uani 1 1 d . . .
H23 H 0.3765 -0.2171 0.9832 0.045 Uiso 1 1 calc R . .
C24 C 0.14450(6) 0.8025(3) 0.58864(12) 0.0362(4) Uani 1 1 d . . .
H24 H 0.1281 0.9469 0.5860 0.043 Uiso 1 1 calc R . .
C25 C 0.13938(5) 0.6397(3) 0.51056(12) 0.0320(4) Uani 1 1 d . . .
C26 C 0.08605(5) 0.4137(3) 0.28273(12) 0.0319(4) Uani 1 1 d . . .
C27 C 0.05470(6) 0.5854(3) 0.25408(12) 0.0377(4) Uani 1 1 d . . .
H27 H 0.0525 0.7265 0.2934 0.045 Uiso 1 1 calc R . .
C28 C 0.02680(6) 0.5525(3) 0.16913(13) 0.0418(5) Uani 1 1 d . . .
H28 H 0.0054 0.6704 0.1507 0.050 Uiso 1 1 calc R . .
C29 C 0.02978(6) 0.3482(3) 0.11051(13) 0.0421(5) Uani 1 1 d . . .
H29 H 0.0106 0.3262 0.0519 0.051 Uiso 1 1 calc R . .
C30 C 0.06087(6) 0.1771(3) 0.13796(12) 0.0391(5) Uani 1 1 d . . .
H30 H 0.0631 0.0372 0.0979 0.047 Uiso 1 1 calc R . .
C31 C 0.08881(6) 0.2080(3) 0.22329(12) 0.0364(4) Uani 1 1 d . . .
H31 H 0.1100 0.0889 0.2417 0.044 Uiso 1 1 calc R . .


_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
O1 C25 1.3796(18) . ?
O1 C1 1.3961(18) . ?
O2 C22 1.3724(19) . ?
O2 C15 1.3928(17) . ?
N1 C24 1.336(2) . ?
N1 C5 1.355(2) . ?
N2 C6 1.343(2) . ?
N2 C10 1.3438(19) . ?
N3 C23 1.337(2) . ?
N3 C11 1.3543(19) . ?
C1 C2 1.352(2) . ?
C1 C26 1.455(2) . ?
C2 C3 1.438(2) . ?
C2 H2 0.9500 . ?
C3 C25 1.388(2) . ?
C3 C4 1.393(2) . ?
C4 C5 1.391(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.491(2) . ?
C6 C7 1.394(2) . ?
C7 C8 1.382(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.383(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.392(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.487(2) . ?
C11 C12 1.394(2) . ?
C12 C13 1.396(2) . ?
C12 H12 0.9500 . ?
C13 C22 1.385(2) . ?
C13 C14 1.434(2) . ?
C14 C15 1.354(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.459(2) . ?
C16 C17 1.391(2) . ?
C16 C21 1.400(2) . ?
C17 C18 1.381(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.381(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.380(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.384(2) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.370(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.377(2) . ?
C24 H24 0.9500 . ?
C26 C27 1.393(2) . ?
C26 C31 1.399(2) . ?
C27 C28 1.379(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.387(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.381(2) . ?
C29 H29 0.9500 . ?
C30 C31 1.382(2) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?

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
C25 O1 C1 105.48(12) . . ?
C22 O2 C15 105.40(12) . . ?
C24 N1 C5 118.78(14) . . ?
C6 N2 C10 118.40(14) . . ?
C23 N3 C11 118.70(14) . . ?
C2 C1 O1 111.04(14) . . ?
C2 C1 C26 133.26(15) . . ?
O1 C1 C26 115.66(13) . . ?
C1 C2 C3 107.15(15) . . ?
C1 C2 H2 126.4 . . ?
C3 C2 H2 126.4 . . ?
C25 C3 C4 117.25(15) . . ?
C25 C3 C2 105.56(14) . . ?
C4 C3 C2 137.12(16) . . ?
C5 C4 C3 117.72(15) . . ?
C5 C4 H4 121.1 . . ?
C3 C4 H4 121.1 . . ?
N1 C5 C4 123.67(15) . . ?
N1 C5 C6 115.73(14) . . ?
C4 C5 C6 120.53(15) . . ?
N2 C6 C7 122.59(15) . . ?
N2 C6 C5 116.45(14) . . ?
C7 C6 C5 120.94(15) . . ?
C8 C7 C6 118.49(16) . . ?
C8 C7 H7 120.8 . . ?
C6 C7 H7 120.8 . . ?
C7 C8 C9 119.32(15) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 H8 120.3 . . ?
C8 C9 C10 118.91(16) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 H9 120.5 . . ?
N2 C10 C9 122.22(16) . . ?
N2 C10 C11 116.39(14) . . ?
C9 C10 C11 121.38(15) . . ?
N3 C11 C12 123.12(15) . . ?
N3 C11 C10 115.49(14) . . ?
C12 C11 C10 121.39(14) . . ?
C11 C12 C13 118.10(15) . . ?
C11 C12 H12 120.9 . . ?
C13 C12 H12 120.9 . . ?
C22 C13 C12 117.03(14) . . ?
C22 C13 C14 105.63(14) . . ?
C12 C13 C14 137.32(15) . . ?
C15 C14 C13 106.82(14) . . ?
C15 C14 H14 126.6 . . ?
C13 C14 H14 126.6 . . ?
C14 C15 O2 111.12(14) . . ?
C14 C15 C16 133.97(15) . . ?
O2 C15 C16 114.88(14) . . ?
C17 C16 C21 118.71(16) . . ?
C17 C16 C15 121.31(14) . . ?
C21 C16 C15 119.96(15) . . ?
C18 C17 C16 120.83(15) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C17 C18 C19 120.10(16) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C20 C19 C18 119.74(17) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C19 C20 C21 120.65(16) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C20 C21 C16 119.94(16) . . ?
C20 C21 H21 120.0 . . ?
C16 C21 H21 120.0 . . ?
C23 C22 O2 126.44(15) . . ?
C23 C22 C13 122.55(16) . . ?
O2 C22 C13 111.00(13) . . ?
N3 C23 C22 120.47(15) . . ?
N3 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
N1 C24 C25 119.95(16) . . ?
N1 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C24 C25 O1 126.56(15) . . ?
C24 C25 C3 122.61(16) . . ?
O1 C25 C3 110.77(14) . . ?
C27 C26 C31 118.65(16) . . ?
C27 C26 C1 121.39(15) . . ?
C31 C26 C1 119.96(15) . . ?
C28 C27 C26 120.60(16) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C27 C28 C29 120.41(16) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C30 C29 C28 119.51(17) . . ?
C30 C29 H29 120.2 . . ?
C28 C29 H29 120.2 . . ?
C29 C30 C31 120.49(16) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 H30 119.8 . . ?
C30 C31 C26 120.34(16) . . ?
C30 C31 H31 119.8 . . ?
C26 C31 H31 119.8 . . ?

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
C25 O1 C1 C2 -0.76(17) . . . . ?
C25 O1 C1 C26 177.27(13) . . . . ?
O1 C1 C2 C3 0.66(18) . . . . ?
C26 C1 C2 C3 -176.90(16) . . . . ?
C1 C2 C3 C25 -0.29(18) . . . . ?
C1 C2 C3 C4 176.30(18) . . . . ?
C25 C3 C4 C5 1.2(2) . . . . ?
C2 C3 C4 C5 -175.11(17) . . . . ?
C24 N1 C5 C4 0.3(2) . . . . ?
C24 N1 C5 C6 -176.64(13) . . . . ?
C3 C4 C5 N1 -1.3(2) . . . . ?
C3 C4 C5 C6 175.57(13) . . . . ?
C10 N2 C6 C7 0.3(2) . . . . ?
C10 N2 C6 C5 -177.88(13) . . . . ?
N1 C5 C6 N2 -173.97(13) . . . . ?
C4 C5 C6 N2 8.9(2) . . . . ?
N1 C5 C6 C7 7.8(2) . . . . ?
C4 C5 C6 C7 -169.27(14) . . . . ?
N2 C6 C7 C8 -2.0(2) . . . . ?
C5 C6 C7 C8 176.15(14) . . . . ?
C6 C7 C8 C9 1.5(2) . . . . ?
C7 C8 C9 C10 0.5(2) . . . . ?
C6 N2 C10 C9 1.8(2) . . . . ?
C6 N2 C10 C11 -177.44(13) . . . . ?
C8 C9 C10 N2 -2.2(2) . . . . ?
C8 C9 C10 C11 176.99(14) . . . . ?
C23 N3 C11 C12 0.8(2) . . . . ?
C23 N3 C11 C10 -179.82(13) . . . . ?
N2 C10 C11 N3 -179.66(13) . . . . ?
C9 C10 C11 N3 1.1(2) . . . . ?
N2 C10 C11 C12 -0.3(2) . . . . ?
C9 C10 C11 C12 -179.52(14) . . . . ?
N3 C11 C12 C13 -1.0(2) . . . . ?
C10 C11 C12 C13 179.60(14) . . . . ?
C11 C12 C13 C22 0.4(2) . . . . ?
C11 C12 C13 C14 -178.21(17) . . . . ?
C22 C13 C14 C15 -1.58(17) . . . . ?
C12 C13 C14 C15 177.11(18) . . . . ?
C13 C14 C15 O2 1.89(18) . . . . ?
C13 C14 C15 C16 -175.92(17) . . . . ?
C22 O2 C15 C14 -1.44(17) . . . . ?
C22 O2 C15 C16 176.82(13) . . . . ?
C14 C15 C16 C17 -164.80(17) . . . . ?
O2 C15 C16 C17 17.5(2) . . . . ?
C14 C15 C16 C21 16.5(3) . . . . ?
O2 C15 C16 C21 -161.23(14) . . . . ?
C21 C16 C17 C18 -0.3(2) . . . . ?
C15 C16 C17 C18 -178.95(15) . . . . ?
C16 C17 C18 C19 1.3(3) . . . . ?
C17 C18 C19 C20 -0.8(3) . . . . ?
C18 C19 C20 C21 -0.7(3) . . . . ?
C19 C20 C21 C16 1.7(3) . . . . ?
C17 C16 C21 C20 -1.2(2) . . . . ?
C15 C16 C21 C20 177.48(15) . . . . ?
C15 O2 C22 C23 -178.36(16) . . . . ?
C15 O2 C22 C13 0.38(17) . . . . ?
C12 C13 C22 C23 0.5(2) . . . . ?
C14 C13 C22 C23 179.53(15) . . . . ?
C12 C13 C22 O2 -178.27(12) . . . . ?
C14 C13 C22 O2 0.73(17) . . . . ?
C11 N3 C23 C22 0.1(2) . . . . ?
O2 C22 C23 N3 177.79(14) . . . . ?
C13 C22 C23 N3 -0.8(3) . . . . ?
C5 N1 C24 C25 0.6(2) . . . . ?
N1 C24 C25 O1 176.17(14) . . . . ?
N1 C24 C25 C3 -0.7(2) . . . . ?
C1 O1 C25 C24 -176.59(15) . . . . ?
C1 O1 C25 C3 0.56(16) . . . . ?
C4 C3 C25 C24 -0.3(2) . . . . ?
C2 C3 C25 C24 177.10(15) . . . . ?
C4 C3 C25 O1 -177.57(12) . . . . ?
C2 C3 C25 O1 -0.18(17) . . . . ?
C2 C1 C26 C27 176.56(17) . . . . ?
O1 C1 C26 C27 -0.9(2) . . . . ?
C2 C1 C26 C31 -2.8(3) . . . . ?
O1 C1 C26 C31 179.71(13) . . . . ?
C31 C26 C27 C28 0.3(2) . . . . ?
C1 C26 C27 C28 -179.04(15) . . . . ?
C26 C27 C28 C29 -0.5(3) . . . . ?
C27 C28 C29 C30 0.2(3) . . . . ?
C28 C29 C30 C31 0.2(3) . . . . ?
C29 C30 C31 C26 -0.3(2) . . . . ?
C27 C26 C31 C30 0.0(2) . . . . ?
C1 C26 C31 C30 179.41(14) . . . . ?

_database_code_depnum_ccdc_archive 'CCDC 995860'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_L1FePF6
# SG1204

# start Validation Reply Form
_vrf_CHEMW03_L1FePF6             
;
PROBLEM: ALERT: The ratio of given/expected molecular weight as
RESPONSE: SQUEEZE used to account for disordered solvent.  
See _refine_special_details.
;
# end Validation Reply Form


_audit_creation_method           SHELXL-97
_audit_creation_date             13-Mar-2012

_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_moiety         
'C62 H38 Fe N6 O4 2+, 2(F6 P -), 2(C4 H10 O), C2 H3 N'
_chemical_formula_sum            'C72 H61 F12 Fe N7 O6 P2'
_chemical_formula_weight         1466.08
_chemical_melting_point          ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 144 0.0033 0.0016
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
H H 102 0.0000 0.0000
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
F F 24 0.0171 0.0103
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
Fe Fe 2 0.3463 0.8444
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
N N 12 0.0061 0.0033
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
O O 12 0.0106 0.0060
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
P P 4 0.1023 0.0942
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;

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

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

_cell_length_a                   14.2809(2)
_cell_length_b                   15.6419(2)
_cell_length_c                   17.7181(3)
_cell_angle_alpha                100.4100(10)
_cell_angle_beta                 107.925(2)
_cell_angle_gamma                94.1310(10)
_cell_volume                     3669.16(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    160(1)
_cell_measurement_reflns_used    24625
_cell_measurement_theta_min      2.1253
_cell_measurement_theta_max      28.3572

_exptl_crystal_description       prism
_exptl_crystal_colour            'dark red'
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1508
_exptl_absorpt_coefficient_mu    0.334
_exptl_absorpt_correction_T_min  0.79611
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
CrysAlisPro, Version 1.171.35.19 (Agilent Technologies, 2011)
;

_exptl_special_details           
;
Solvent used: MeCN / diethyl ether
Cooling Device: Oxford Instruments Cryojet XL
Crystal mount: on a glass fibre
Frames collected: 611
Seconds exposure per frame: 40.0
Degrees rotation per frame: 1.0
Crystal-detector distance (mm): 55.0
Client: Janis Veliks
Sample code: JV-1-199  (SG1204)
;

_diffrn_ambient_temperature      160(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  
'Oxford Diffraction SuperNova, dual radiation diffractometer'
_diffrn_detector_area_resol_mean 10.3801
_diffrn_detector                 'Atlas CCD camera on \k goniostat'
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0

loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

_diffrn_reflns_number            56199
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_sigmaI/netI    0.0322
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.13
_diffrn_reflns_theta_max         28.42
_diffrn_measured_fraction_theta_max 0.859
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.999
_reflns_number_total             15843
_reflns_number_gt                12449
_reflns_threshold_expression     'I > 2σ(I)'

_computing_data_collection       
'CrysAlisPro, Version 1.171.35.19 (Agilent Technologies, 2011)'
_computing_cell_refinement       
'CrysAlisPro, Version 1.171.35.19 (Agilent Technologies, 2011)'
_computing_data_reduction        
'CrysAlisPro, Version 1.171.35.19 (Agilent Technologies, 2011)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL97 and PLATON (Spek, 2009)'

_refine_special_details          
; 
The asymmetric unit contains one cation, two disordered anions and a 
cavity situated about a centre of inversion containing disordered solvent 
molecules.  The peaks of residual electron density in the cavity seem to 
suggest the presence of one MeCN and two Et2O molecules, but as these 
solvent molecules could not be modelled sufficiently well, their 
contribution to the diffraction data was removed by using the SQUEEZE 
procedure of the program PLATON.  Each unit cell contains one cavity of 
1233 Å3.  The electron count in each cavity was calculated to be 
approximately 183 e or 92 e per asymmetric unit, but this could be an 
underbound as several low-angle reflections were missing from the data 
set.  One MeCN and two Et2O molecules contribute 106 e, so it has been 
assumed that this represents the contents of the asymmetric unit and the 
empirical formula, formula weight, density, linear absorption coefficient 
and F(000) were calculated accordingly.

Two sets of F-atoms were defined for each disordered anion and refinement 
of the site occupation factors led to values of 0.725(4) and 0.522(4) for 
the major orientations.  The P-F and F...F distances were restrained, so 
as to maintain octahedral geometry and reasonably uniform P-F bond lengths, 
while neighbouring atoms within and between each disordered orientation 
were restrained to have similar atomic displacement parameters.
;

# 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 -0.188 0.241 0.741 1230 183 ' '
_platon_squeeze_details          
; It was estimated from peaks that the void contains 4 diethyl ether 
and 2 MeCN molecules, which gives 212 e.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1033P)²+3.3631P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         15842
_refine_ls_number_parameters     894
_refine_ls_number_restraints     1014
_refine_ls_R_factor_all          0.0777
_refine_ls_R_factor_gt           0.0635
_refine_ls_wR_factor_ref         0.1956
_refine_ls_wR_factor_gt          0.1867
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.441
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.904
_refine_diff_density_min         -0.782
_refine_diff_density_rms         0.075

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
Fe1 Fe 0.73806(3) 0.30923(3) 0.32278(3) 0.02157(15) Uani 1 1 d . . .
O1 O 0.86892(19) 0.07765(17) 0.51192(15) 0.0331(6) Uani 1 1 d . . .
O2 O 0.46846(17) 0.45511(17) 0.11517(15) 0.0306(5) Uani 1 1 d . . .
O3 O 0.8929(2) 0.17874(17) 0.09114(15) 0.0343(6) Uani 1 1 d . . .
O4 O 0.72373(18) 0.53906(17) 0.58219(15) 0.0313(5) Uani 1 1 d . . .
N1 N 0.8303(2) 0.25236(18) 0.40064(17) 0.0245(6) Uani 1 1 d . . .
N2 N 0.8540(2) 0.38938(18) 0.34886(16) 0.0229(6) Uani 1 1 d . . .
N3 N 0.6828(2) 0.39238(18) 0.25486(16) 0.0237(6) Uani 1 1 d . . .
N4 N 0.6864(2) 0.36407(18) 0.40766(17) 0.0245(6) Uani 1 1 d . . .
N5 N 0.6219(2) 0.22956(19) 0.29659(17) 0.0261(6) Uani 1 1 d . . .
N6 N 0.7523(2) 0.23004(18) 0.22830(17) 0.0255(6) Uani 1 1 d . . .
C1 C 0.9619(3) 0.0738(3) 0.5658(2) 0.0336(8) Uani 1 1 d . . .
C2 C 1.0291(3) 0.1401(3) 0.5686(2) 0.0357(8) Uani 1 1 d . . .
H2 H 1.0974 0.1507 0.6006 0.043 Uiso 1 1 calc R . .
C3 C 0.9779(3) 0.1914(2) 0.5141(2) 0.0297(7) Uani 1 1 d . . .
C4 C 1.0012(3) 0.2671(2) 0.4885(2) 0.0294(7) Uani 1 1 d . . .
H4 H 1.0665 0.2984 0.5092 0.035 Uiso 1 1 calc R . .
C5 C 0.9260(2) 0.2949(2) 0.4320(2) 0.0249(7) Uani 1 1 d . . .
C6 C 0.9399(2) 0.3733(2) 0.4004(2) 0.0255(7) Uani 1 1 d . . .
C7 C 1.0268(3) 0.4294(3) 0.4181(2) 0.0358(8) Uani 1 1 d . . .
H7 H 1.0878 0.4176 0.4526 0.043 Uiso 1 1 calc R . .
C8 C 1.0236(3) 0.5033(3) 0.3847(3) 0.0418(10) Uani 1 1 d . . .
H8 H 1.0825 0.5430 0.3973 0.050 Uiso 1 1 calc R . .
C9 C 0.9351(3) 0.5198(3) 0.3331(2) 0.0374(9) Uani 1 1 d . . .
H9 H 0.9325 0.5704 0.3102 0.045 Uiso 1 1 calc R . .
C10 C 0.8504(2) 0.4605(2) 0.3159(2) 0.0266(7) Uani 1 1 d . . .
C11 C 0.7498(2) 0.4636(2) 0.2615(2) 0.0253(7) Uani 1 1 d . . .
C12 C 0.7243(3) 0.5309(2) 0.2213(2) 0.0317(8) Uani 1 1 d . . .
H12 H 0.7723 0.5791 0.2271 0.038 Uiso 1 1 calc R . .
C13 C 0.6268(3) 0.5257(2) 0.1725(2) 0.0305(7) Uani 1 1 d . . .
C14 C 0.5681(3) 0.5781(3) 0.1231(2) 0.0357(8) Uani 1 1 d . . .
H14 H 0.5902 0.6334 0.1149 0.043 Uiso 1 1 calc R . .
C15 C 0.4751(3) 0.5335(2) 0.0902(2) 0.0320(8) Uani 1 1 d . . .
C16 C 0.3832(3) 0.5529(3) 0.0351(2) 0.0349(8) Uani 1 1 d . . .
C17 C 0.3865(3) 0.6298(3) 0.0058(3) 0.0436(10) Uani 1 1 d . . .
H17 H 0.4473 0.6677 0.0211 0.052 Uiso 1 1 calc R . .
C18 C 0.3004(4) 0.6501(3) -0.0456(3) 0.0535(12) Uani 1 1 d . . .
H18 H 0.3022 0.7024 -0.0657 0.064 Uiso 1 1 calc R . .
C19 C 0.2129(4) 0.5958(4) -0.0677(3) 0.0627(14) Uani 1 1 d . . .
H19 H 0.1541 0.6103 -0.1030 0.075 Uiso 1 1 calc R . .
C20 C 0.2096(3) 0.5201(4) -0.0391(3) 0.0630(15) Uani 1 1 d . . .
H20 H 0.1482 0.4829 -0.0544 0.076 Uiso 1 1 calc R . .
C21 C 0.2946(3) 0.4971(3) 0.0119(3) 0.0492(11) Uani 1 1 d . . .
H21 H 0.2921 0.4441 0.0306 0.059 Uiso 1 1 calc R . .
C22 C 0.5612(2) 0.4517(2) 0.1656(2) 0.0262(7) Uani 1 1 d . . .
C23 C 0.5895(2) 0.3857(2) 0.2062(2) 0.0267(7) Uani 1 1 d . . .
H23 H 0.5430 0.3360 0.1996 0.032 Uiso 1 1 calc R . .
C24 C 0.8072(3) 0.1797(2) 0.4246(2) 0.0270(7) Uani 1 1 d . . .
H24 H 0.7416 0.1490 0.4030 0.032 Uiso 1 1 calc R . .
C25 C 0.8803(3) 0.1500(2) 0.4811(2) 0.0279(7) Uani 1 1 d . . .
C26 C 0.9674(3) 0.0000(3) 0.6068(2) 0.0362(9) Uani 1 1 d . . .
C27 C 1.0580(3) -0.0104(3) 0.6602(2) 0.0413(9) Uani 1 1 d . . .
H27 H 1.1156 0.0297 0.6694 0.050 Uiso 1 1 calc R . .
C28 C 1.0644(4) -0.0797(3) 0.7006(2) 0.0454(11) Uani 1 1 d . . .
H28 H 1.1262 -0.0865 0.7376 0.054 Uiso 1 1 calc R . .
C29 C 0.9816(4) -0.1378(3) 0.6868(3) 0.0458(11) Uani 1 1 d . . .
H29 H 0.9859 -0.1848 0.7145 0.055 Uiso 1 1 calc R . .
C30 C 0.8911(4) -0.1284(3) 0.6324(3) 0.0486(11) Uani 1 1 d . . .
H30 H 0.8339 -0.1692 0.6227 0.058 Uiso 1 1 calc R . .
C31 C 0.8844(3) -0.0596(3) 0.5926(2) 0.0426(9) Uani 1 1 d . . .
H31 H 0.8226 -0.0533 0.5553 0.051 Uiso 1 1 calc R . .
C32 C 0.6580(3) 0.5428(3) 0.6256(2) 0.0332(8) Uani 1 1 d . . .
C33 C 0.5831(3) 0.4748(3) 0.5938(2) 0.0376(9) Uani 1 1 d . . .
H33 H 0.5296 0.4635 0.6134 0.045 Uiso 1 1 calc R . .
C34 C 0.6002(3) 0.4236(3) 0.5254(2) 0.0313(8) Uani 1 1 d . . .
C35 C 0.5552(3) 0.3476(3) 0.4661(2) 0.0336(8) Uani 1 1 d . . .
H35 H 0.4955 0.3158 0.4653 0.040 Uiso 1 1 calc R . .
C36 C 0.6000(2) 0.3201(2) 0.4088(2) 0.0278(7) Uani 1 1 d . . .
C37 C 0.5621(2) 0.2418(2) 0.3427(2) 0.0296(7) Uani 1 1 d . . .
C38 C 0.4759(3) 0.1833(3) 0.3243(3) 0.0425(9) Uani 1 1 d . . .
H38 H 0.4336 0.1909 0.3565 0.051 Uiso 1 1 calc R . .
C39 C 0.4534(3) 0.1138(3) 0.2580(3) 0.0488(11) Uani 1 1 d . . .
H39 H 0.3951 0.0732 0.2448 0.059 Uiso 1 1 calc R . .
C40 C 0.5148(3) 0.1029(3) 0.2110(3) 0.0395(9) Uani 1 1 d . . .
H40 H 0.4988 0.0555 0.1653 0.047 Uiso 1 1 calc R . .
C41 C 0.5999(3) 0.1622(2) 0.2317(2) 0.0302(7) Uani 1 1 d . . .
C42 C 0.6751(3) 0.1626(2) 0.1906(2) 0.0279(7) Uani 1 1 d . . .
C43 C 0.6687(3) 0.1027(2) 0.1211(2) 0.0349(8) Uani 1 1 d . . .
H43 H 0.6140 0.0574 0.0962 0.042 Uiso 1 1 calc R . .
C44 C 0.7458(3) 0.1110(2) 0.0886(2) 0.0353(8) Uani 1 1 d . . .
C45 C 0.7708(3) 0.0672(3) 0.0217(3) 0.0424(9) Uani 1 1 d . . .
H45 H 0.7329 0.0174 -0.0180 0.051 Uiso 1 1 calc R . .
C46 C 0.8573(3) 0.1085(3) 0.0245(2) 0.0413(9) Uani 1 1 d . . .
C47 C 0.9227(4) 0.0945(3) -0.0248(3) 0.0478(11) Uani 1 1 d . . .
C48 C 0.8875(5) 0.0363(4) -0.1004(3) 0.0690(16) Uani 1 1 d . . .
H48 H 0.8213 0.0069 -0.1200 0.083 Uiso 1 1 calc R . .
C49 C 0.9492(5) 0.0218(4) -0.1465(4) 0.0796(19) Uani 1 1 d . . .
H49 H 0.9249 -0.0173 -0.1981 0.096 Uiso 1 1 calc R . .
C50 C 1.0451(5) 0.0630(4) -0.1190(4) 0.0691(15) Uani 1 1 d . . .
H50 H 1.0875 0.0513 -0.1507 0.083 Uiso 1 1 calc R . .
C51 C 1.0793(4) 0.1211(4) -0.0460(3) 0.0677(15) Uani 1 1 d . . .
H51 H 1.1449 0.1515 -0.0276 0.081 Uiso 1 1 calc R . .
C52 C 1.0188(4) 0.1358(4) 0.0013(3) 0.0589(13) Uani 1 1 d . . .
H52 H 1.0440 0.1752 0.0528 0.071 Uiso 1 1 calc R . .
C53 C 0.8233(3) 0.1790(2) 0.1289(2) 0.0298(7) Uani 1 1 d . . .
C54 C 0.8264(2) 0.2383(2) 0.1976(2) 0.0269(7) Uani 1 1 d . . .
H54 H 0.8803 0.2844 0.2228 0.032 Uiso 1 1 calc R . .
C55 C 0.7294(2) 0.4374(2) 0.4629(2) 0.0267(7) Uani 1 1 d . . .
H55 H 0.7883 0.4690 0.4622 0.032 Uiso 1 1 calc R . .
C56 C 0.6870(2) 0.4664(2) 0.5210(2) 0.0273(7) Uani 1 1 d . . .
C57 C 0.6834(3) 0.6176(3) 0.6943(2) 0.0350(8) Uani 1 1 d . . .
C58 C 0.7487(3) 0.6901(3) 0.6992(3) 0.0466(10) Uani 1 1 d . . .
H58 H 0.7767 0.6917 0.6572 0.056 Uiso 1 1 calc R . .
C59 C 0.7733(4) 0.7600(3) 0.7652(3) 0.0547(12) Uani 1 1 d . . .
H59 H 0.8177 0.8096 0.7680 0.066 Uiso 1 1 calc R . .
C60 C 0.7337(3) 0.7582(3) 0.8268(3) 0.0465(10) Uani 1 1 d . . .
H60 H 0.7512 0.8061 0.8722 0.056 Uiso 1 1 calc R . .
C61 C 0.6685(3) 0.6864(3) 0.8223(3) 0.0444(10) Uani 1 1 d . . .
H61 H 0.6410 0.6850 0.8646 0.053 Uiso 1 1 calc R . .
C62 C 0.6431(3) 0.6167(3) 0.7566(2) 0.0401(9) Uani 1 1 d . . .
H62 H 0.5978 0.5677 0.7538 0.048 Uiso 1 1 calc R . .
P1 P 0.60166(9) 0.83713(8) 0.02275(7) 0.0492(3) Uani 1 1 d D . .
F1 F 0.6924(3) 0.8982(3) 0.0938(2) 0.0618(12) Uani 0.725(4) 1 d PDU A 1
F2 F 0.6765(3) 0.7690(3) 0.0095(3) 0.0875(16) Uani 0.725(4) 1 d PDU A 1
F3 F 0.5809(3) 0.7862(3) 0.0875(2) 0.0706(13) Uani 0.725(4) 1 d PDU A 1
F4 F 0.5303(3) 0.9038(3) 0.0392(3) 0.102(2) Uani 0.725(4) 1 d PDU A 1
F5 F 0.6270(4) 0.8859(3) -0.0400(2) 0.108(2) Uani 0.725(4) 1 d PDU A 1
F6 F 0.5139(3) 0.7754(3) -0.0472(2) 0.0687(14) Uani 0.725(4) 1 d PDU A 1
F1A F 0.6814(6) 0.8957(6) 0.1007(4) 0.074(3) Uani 0.275(4) 1 d PDU A 2
F2A F 0.6361(8) 0.7510(4) 0.0494(6) 0.092(3) Uani 0.275(4) 1 d PDU A 2
F3A F 0.5229(6) 0.8367(8) 0.0688(6) 0.093(3) Uani 0.275(4) 1 d PDU A 2
F4A F 0.5646(8) 0.9231(4) -0.0066(6) 0.089(3) Uani 0.275(4) 1 d PDU A 2
F5A F 0.6779(6) 0.8384(8) -0.0257(6) 0.091(3) Uani 0.275(4) 1 d PDU A 2
F6A F 0.5199(6) 0.7794(6) -0.0571(4) 0.064(3) Uani 0.275(4) 1 d PDU A 2
P2 P 0.31720(9) 0.31231(8) 0.59003(8) 0.0530(3) Uani 1 1 d D . .
F21 F 0.3534(5) 0.4139(2) 0.6166(4) 0.092(3) Uani 0.478(4) 1 d PDU B 1
F22 F 0.3836(5) 0.2985(4) 0.6743(3) 0.108(2) Uani 0.478(4) 1 d PDU B 1
F23 F 0.2286(4) 0.3280(5) 0.6280(4) 0.089(2) Uani 0.478(4) 1 d PDU B 1
F24 F 0.2425(4) 0.3259(4) 0.5066(3) 0.093(2) Uani 0.478(4) 1 d PDU B 1
F25 F 0.3991(4) 0.2962(5) 0.5515(4) 0.116(2) Uani 0.478(4) 1 d PDU B 1
F26 F 0.2740(5) 0.2108(2) 0.5638(4) 0.089(3) Uani 0.478(4) 1 d PDU B 1
F21A F 0.3886(4) 0.4001(3) 0.6453(4) 0.091(3) Uani 0.522(4) 1 d PDU B 2
F22A F 0.4104(4) 0.2597(4) 0.6147(4) 0.108(2) Uani 0.522(4) 1 d PDU B 2
F23A F 0.2915(5) 0.2967(4) 0.6671(3) 0.099(2) Uani 0.522(4) 1 d PDU B 2
F24A F 0.2300(3) 0.3669(3) 0.5665(4) 0.0837(18) Uani 0.522(4) 1 d PDU B 2
F25A F 0.3510(5) 0.3301(4) 0.5162(3) 0.0973(19) Uani 0.522(4) 1 d PDU B 2
F26A F 0.2505(4) 0.2256(3) 0.5376(4) 0.100(3) Uani 0.522(4) 1 d PDU B 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
Fe1 N5 1.881(3) . ?
Fe1 N2 1.883(3) . ?
Fe1 N4 1.962(3) . ?
Fe1 N6 1.968(3) . ?
Fe1 N3 1.972(3) . ?
Fe1 N1 1.981(3) . ?
O1 C25 1.363(4) . ?
O1 C1 1.389(4) . ?
O2 C22 1.362(4) . ?
O2 C15 1.383(4) . ?
O3 C53 1.359(4) . ?
O3 C46 1.394(5) . ?
O4 C56 1.364(4) . ?
O4 C32 1.383(4) . ?
N1 C24 1.337(4) . ?
N1 C5 1.374(4) . ?
N2 C10 1.344(4) . ?
N2 C6 1.357(4) . ?
N3 C23 1.331(4) . ?
N3 C11 1.378(4) . ?
N4 C55 1.332(4) . ?
N4 C36 1.376(4) . ?
N5 C41 1.350(5) . ?
N5 C37 1.352(5) . ?
N6 C54 1.339(4) . ?
N6 C42 1.378(4) . ?
C1 C2 1.345(6) . ?
C1 C26 1.464(5) . ?
C2 C3 1.430(5) . ?
C2 H2 0.9500 . ?
C3 C25 1.391(5) . ?
C3 C4 1.396(5) . ?
C4 C5 1.380(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.462(5) . ?
C6 C7 1.383(5) . ?
C7 C8 1.388(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.385(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.389(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.473(5) . ?
C11 C12 1.383(5) . ?
C12 C13 1.382(5) . ?
C12 H12 0.9500 . ?
C13 C22 1.399(5) . ?
C13 C14 1.430(5) . ?
C14 C15 1.354(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.463(5) . ?
C16 C21 1.386(6) . ?
C16 C17 1.396(6) . ?
C17 C18 1.384(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.365(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.373(8) . ?
C19 H19 0.9500 . ?
C20 C21 1.386(6) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.377(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.379(5) . ?
C24 H24 0.9500 . ?
C26 C31 1.382(6) . ?
C26 C27 1.389(6) . ?
C27 C28 1.397(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.368(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.390(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.384(6) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C33 1.357(6) . ?
C32 C57 1.461(5) . ?
C33 C34 1.425(5) . ?
C33 H33 0.9500 . ?
C34 C56 1.396(5) . ?
C34 C35 1.396(5) . ?
C35 C36 1.382(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.470(5) . ?
C37 C38 1.393(5) . ?
C38 C39 1.386(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.383(6) . ?
C39 H39 0.9500 . ?
C40 C41 1.383(5) . ?
C40 H40 0.9500 . ?
C41 C42 1.472(5) . ?
C42 C43 1.379(5) . ?
C43 C44 1.399(6) . ?
C43 H43 0.9500 . ?
C44 C53 1.390(5) . ?
C44 C45 1.416(6) . ?
C45 C46 1.334(6) . ?
C45 H45 0.9500 . ?
C46 C47 1.465(6) . ?
C47 C52 1.374(7) . ?
C47 C48 1.398(7) . ?
C48 C49 1.378(8) . ?
C48 H48 0.9500 . ?
C49 C50 1.369(9) . ?
C49 H49 0.9500 . ?
C50 C51 1.364(8) . ?
C50 H50 0.9500 . ?
C51 C52 1.380(7) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 C54 1.378(5) . ?
C54 H54 0.9500 . ?
C55 C56 1.373(5) . ?
C55 H55 0.9500 . ?
C57 C58 1.388(6) . ?
C57 C62 1.395(5) . ?
C58 C59 1.384(6) . ?
C58 H58 0.9500 . ?
C59 C60 1.379(6) . ?
C59 H59 0.9500 . ?
C60 C61 1.381(6) . ?
C60 H60 0.9500 . ?
C61 C62 1.378(6) . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?
P1 F4 1.561(3) . ?
P1 F2A 1.568(4) . ?
P1 F5 1.570(3) . ?
P1 F1A 1.570(4) . ?
P1 F6 1.573(3) . ?
P1 F3A 1.581(4) . ?
P1 F5A 1.581(4) . ?
P1 F3 1.594(3) . ?
P1 F4A 1.596(4) . ?
P1 F6A 1.597(4) . ?
P1 F1 1.600(3) . ?
P1 F2 1.600(3) . ?
P2 F25 1.539(3) . ?
P2 F24A 1.555(3) . ?
P2 F26A 1.557(3) . ?
P2 F22 1.565(3) . ?
P2 F23A 1.573(3) . ?
P2 F21 1.574(3) . ?
P2 F25A 1.588(3) . ?
P2 F26 1.591(3) . ?
P2 F24 1.596(3) . ?
P2 F22A 1.603(3) . ?
P2 F21A 1.607(3) . ?
P2 F23 1.620(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
N5 Fe1 N2 179.74(12) . . ?
N5 Fe1 N4 81.18(12) . . ?
N2 Fe1 N4 98.72(12) . . ?
N5 Fe1 N6 81.49(12) . . ?
N2 Fe1 N6 98.61(12) . . ?
N4 Fe1 N6 162.66(12) . . ?
N5 Fe1 N3 98.66(11) . . ?
N2 Fe1 N3 81.10(11) . . ?
N4 Fe1 N3 91.03(11) . . ?
N6 Fe1 N3 90.78(11) . . ?
N5 Fe1 N1 98.89(12) . . ?
N2 Fe1 N1 81.35(12) . . ?
N4 Fe1 N1 90.85(11) . . ?
N6 Fe1 N1 92.60(11) . . ?
N3 Fe1 N1 162.43(12) . . ?
C25 O1 C1 105.6(3) . . ?
C22 O2 C15 105.4(3) . . ?
C53 O3 C46 105.0(3) . . ?
C56 O4 C32 105.5(3) . . ?
C24 N1 C5 119.4(3) . . ?
C24 N1 Fe1 126.3(2) . . ?
C5 N1 Fe1 114.2(2) . . ?
C10 N2 C6 121.4(3) . . ?
C10 N2 Fe1 119.8(2) . . ?
C6 N2 Fe1 118.8(2) . . ?
C23 N3 C11 119.4(3) . . ?
C23 N3 Fe1 126.1(2) . . ?
C11 N3 Fe1 114.5(2) . . ?
C55 N4 C36 119.7(3) . . ?
C55 N4 Fe1 125.1(2) . . ?
C36 N4 Fe1 115.2(2) . . ?
C41 N5 C37 121.7(3) . . ?
C41 N5 Fe1 119.1(2) . . ?
C37 N5 Fe1 119.2(2) . . ?
C54 N6 C42 119.3(3) . . ?
C54 N6 Fe1 126.1(2) . . ?
C42 N6 Fe1 114.5(2) . . ?
C2 C1 O1 111.5(3) . . ?
C2 C1 C26 133.3(4) . . ?
O1 C1 C26 115.2(3) . . ?
C1 C2 C3 106.7(3) . . ?
C1 C2 H2 126.7 . . ?
C3 C2 H2 126.7 . . ?
C25 C3 C4 117.4(3) . . ?
C25 C3 C2 105.6(3) . . ?
C4 C3 C2 136.9(3) . . ?
C5 C4 C3 117.7(3) . . ?
C5 C4 H4 121.2 . . ?
C3 C4 H4 121.2 . . ?
N1 C5 C4 123.4(3) . . ?
N1 C5 C6 113.2(3) . . ?
C4 C5 C6 123.4(3) . . ?
N2 C6 C7 119.9(3) . . ?
N2 C6 C5 112.3(3) . . ?
C7 C6 C5 127.8(3) . . ?
C6 C7 C8 119.0(3) . . ?
C6 C7 H7 120.5 . . ?
C8 C7 H7 120.5 . . ?
C9 C8 C7 120.6(3) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C8 C9 C10 118.2(3) . . ?
C8 C9 H9 120.9 . . ?
C10 C9 H9 120.9 . . ?
N2 C10 C9 120.9(3) . . ?
N2 C10 C11 111.7(3) . . ?
C9 C10 C11 127.4(3) . . ?
N3 C11 C12 123.1(3) . . ?
N3 C11 C10 112.9(3) . . ?
C12 C11 C10 123.9(3) . . ?
C13 C12 C11 117.8(3) . . ?
C13 C12 H12 121.1 . . ?
C11 C12 H12 121.1 . . ?
C12 C13 C22 117.7(3) . . ?
C12 C13 C14 137.3(3) . . ?
C22 C13 C14 105.0(3) . . ?
C15 C14 C13 106.7(3) . . ?
C15 C14 H14 126.6 . . ?
C13 C14 H14 126.6 . . ?
C14 C15 O2 111.7(3) . . ?
C14 C15 C16 132.5(4) . . ?
O2 C15 C16 115.9(3) . . ?
C21 C16 C17 120.1(4) . . ?
C21 C16 C15 121.7(4) . . ?
C17 C16 C15 118.2(4) . . ?
C18 C17 C16 119.4(4) . . ?
C18 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
C19 C18 C17 120.5(4) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C18 C19 C20 120.1(4) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C19 C20 C21 120.9(5) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C20 C21 C16 119.0(4) . . ?
C20 C21 H21 120.5 . . ?
C16 C21 H21 120.5 . . ?
O2 C22 C23 126.0(3) . . ?
O2 C22 C13 111.2(3) . . ?
C23 C22 C13 122.8(3) . . ?
N3 C23 C22 119.1(3) . . ?
N3 C23 H23 120.4 . . ?
C22 C23 H23 120.4 . . ?
N1 C24 C25 118.9(3) . . ?
N1 C24 H24 120.6 . . ?
C25 C24 H24 120.6 . . ?
O1 C25 C24 126.1(3) . . ?
O1 C25 C3 110.7(3) . . ?
C24 C25 C3 123.2(3) . . ?
C31 C26 C27 119.7(4) . . ?
C31 C26 C1 121.1(4) . . ?
C27 C26 C1 119.2(4) . . ?
C26 C27 C28 120.0(4) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C29 C28 C27 119.9(4) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C29 C30 120.3(4) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C31 C30 C29 120.0(5) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C26 C31 C30 120.2(4) . . ?
C26 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C33 C32 O4 111.4(3) . . ?
C33 C32 C57 134.3(4) . . ?
O4 C32 C57 114.4(3) . . ?
C32 C33 C34 106.9(3) . . ?
C32 C33 H33 126.6 . . ?
C34 C33 H33 126.6 . . ?
C56 C34 C35 116.8(3) . . ?
C56 C34 C33 105.2(3) . . ?
C35 C34 C33 138.0(3) . . ?
C36 C35 C34 118.1(3) . . ?
C36 C35 H35 120.9 . . ?
C34 C35 H35 120.9 . . ?
N4 C36 C35 122.9(3) . . ?
N4 C36 C37 112.3(3) . . ?
C35 C36 C37 124.7(3) . . ?
N5 C37 C38 120.0(3) . . ?
N5 C37 C36 112.1(3) . . ?
C38 C37 C36 127.9(3) . . ?
C39 C38 C37 118.4(4) . . ?
C39 C38 H38 120.8 . . ?
C37 C38 H38 120.8 . . ?
C40 C39 C38 120.8(4) . . ?
C40 C39 H39 119.6 . . ?
C38 C39 H39 119.6 . . ?
C39 C40 C41 118.8(4) . . ?
C39 C40 H40 120.6 . . ?
C41 C40 H40 120.6 . . ?
N5 C41 C40 120.2(4) . . ?
N5 C41 C42 112.1(3) . . ?
C40 C41 C42 127.7(3) . . ?
N6 C42 C43 123.4(3) . . ?
N6 C42 C41 112.8(3) . . ?
C43 C42 C41 123.8(3) . . ?
C42 C43 C44 117.6(3) . . ?
C42 C43 H43 121.2 . . ?
C44 C43 H43 121.2 . . ?
C53 C44 C43 117.5(3) . . ?
C53 C44 C45 105.0(4) . . ?
C43 C44 C45 137.5(4) . . ?
C46 C45 C44 107.7(4) . . ?
C46 C45 H45 126.1 . . ?
C44 C45 H45 126.1 . . ?
C45 C46 O3 111.1(4) . . ?
C45 C46 C47 134.4(4) . . ?
O3 C46 C47 114.5(4) . . ?
C52 C47 C48 118.5(5) . . ?
C52 C47 C46 122.1(4) . . ?
C48 C47 C46 119.4(5) . . ?
C49 C48 C47 119.7(5) . . ?
C49 C48 H48 120.2 . . ?
C47 C48 H48 120.2 . . ?
C50 C49 C48 121.0(5) . . ?
C50 C49 H49 119.5 . . ?
C48 C49 H49 119.5 . . ?
C51 C50 C49 119.6(5) . . ?
C51 C50 H50 120.2 . . ?
C49 C50 H50 120.2 . . ?
C50 C51 C52 120.2(6) . . ?
C50 C51 H51 119.9 . . ?
C52 C51 H51 119.9 . . ?
C47 C52 C51 121.1(5) . . ?
C47 C52 H52 119.5 . . ?
C51 C52 H52 119.5 . . ?
O3 C53 C54 125.6(3) . . ?
O3 C53 C44 111.2(3) . . ?
C54 C53 C44 123.2(4) . . ?
N6 C54 C53 118.9(3) . . ?
N6 C54 H54 120.6 . . ?
C53 C54 H54 120.6 . . ?
N4 C55 C56 118.8(3) . . ?
N4 C55 H55 120.6 . . ?
C56 C55 H55 120.6 . . ?
O4 C56 C55 125.3(3) . . ?
O4 C56 C34 111.1(3) . . ?
C55 C56 C34 123.6(3) . . ?
C58 C57 C62 118.9(4) . . ?
C58 C57 C32 120.7(4) . . ?
C62 C57 C32 120.4(4) . . ?
C59 C58 C57 120.1(4) . . ?
C59 C58 H58 119.9 . . ?
C57 C58 H58 119.9 . . ?
C60 C59 C58 120.5(4) . . ?
C60 C59 H59 119.8 . . ?
C58 C59 H59 119.8 . . ?
C59 C60 C61 119.7(4) . . ?
C59 C60 H60 120.1 . . ?
C61 C60 H60 120.1 . . ?
C62 C61 C60 120.2(4) . . ?
C62 C61 H61 119.9 . . ?
C60 C61 H61 119.9 . . ?
C61 C62 C57 120.5(4) . . ?
C61 C62 H62 119.8 . . ?
C57 C62 H62 119.8 . . ?
F4 P1 F5 91.9(2) . . ?
F2A P1 F1A 91.4(3) . . ?
F4 P1 F6 91.40(19) . . ?
F5 P1 F6 90.74(19) . . ?
F2A P1 F3A 90.6(3) . . ?
F1A P1 F3A 90.6(3) . . ?
F2A P1 F5A 90.7(3) . . ?
F1A P1 F5A 90.6(3) . . ?
F3A P1 F5A 178.2(3) . . ?
F4 P1 F3 90.5(2) . . ?
F5 P1 F3 177.3(2) . . ?
F6 P1 F3 90.50(19) . . ?
F2A P1 F4A 178.4(3) . . ?
F1A P1 F4A 90.1(3) . . ?
F3A P1 F4A 89.5(3) . . ?
F5A P1 F4A 89.2(3) . . ?
F2A P1 F6A 89.8(3) . . ?
F1A P1 F6A 178.8(3) . . ?
F3A P1 F6A 89.4(3) . . ?
F5A P1 F6A 89.3(3) . . ?
F4A P1 F6A 88.6(2) . . ?
F4 P1 F1 89.87(18) . . ?
F5 P1 F1 89.48(18) . . ?
F6 P1 F1 178.7(2) . . ?
F3 P1 F1 89.24(18) . . ?
F4 P1 F2 177.8(2) . . ?
F5 P1 F2 89.7(2) . . ?
F6 P1 F2 90.10(19) . . ?
F3 P1 F2 87.94(19) . . ?
F1 P1 F2 88.62(18) . . ?
F24A P2 F26A 92.0(2) . . ?
F25 P2 F22 92.8(2) . . ?
F24A P2 F23A 91.7(2) . . ?
F26A P2 F23A 91.2(2) . . ?
F25 P2 F21 92.0(2) . . ?
F22 P2 F21 90.8(2) . . ?
F24A P2 F25A 90.9(2) . . ?
F26A P2 F25A 91.7(2) . . ?
F23A P2 F25A 176.0(3) . . ?
F25 P2 F26 91.4(2) . . ?
F22 P2 F26 90.2(2) . . ?
F21 P2 F26 176.3(3) . . ?
F25 P2 F24 91.4(2) . . ?
F22 P2 F24 175.7(3) . . ?
F23A P2 F24 127.5(3) . . ?
F21 P2 F24 90.0(2) . . ?
F26 P2 F24 88.8(2) . . ?
F24A P2 F22A 177.5(3) . . ?
F26A P2 F22A 90.2(2) . . ?
F23A P2 F22A 89.5(2) . . ?
F25A P2 F22A 87.8(2) . . ?
F24A P2 F21A 89.7(2) . . ?
F26A P2 F21A 178.3(3) . . ?
F23A P2 F21A 88.5(2) . . ?
F25A P2 F21A 88.5(2) . . ?
F22A P2 F21A 88.2(2) . . ?
F25 P2 F23 178.4(3) . . ?
F22 P2 F23 88.6(2) . . ?
F21 P2 F23 88.8(2) . . ?
F26 P2 F23 87.7(2) . . ?
F24 P2 F23 87.2(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N5 Fe1 N1 C24 -1.6(3) . . . . ?
N2 Fe1 N1 C24 178.3(3) . . . . ?
N4 Fe1 N1 C24 79.6(3) . . . . ?
N6 Fe1 N1 C24 -83.4(3) . . . . ?
N3 Fe1 N1 C24 175.7(3) . . . . ?
N5 Fe1 N1 C5 179.2(2) . . . . ?
N2 Fe1 N1 C5 -0.9(2) . . . . ?
N4 Fe1 N1 C5 -99.6(2) . . . . ?
N6 Fe1 N1 C5 97.4(2) . . . . ?
N3 Fe1 N1 C5 -3.5(5) . . . . ?
N4 Fe1 N2 C10 -88.7(3) . . . . ?
N6 Fe1 N2 C10 90.5(3) . . . . ?
N3 Fe1 N2 C10 1.0(2) . . . . ?
N1 Fe1 N2 C10 -178.2(3) . . . . ?
N4 Fe1 N2 C6 91.9(2) . . . . ?
N6 Fe1 N2 C6 -89.0(2) . . . . ?
N3 Fe1 N2 C6 -178.4(3) . . . . ?
N1 Fe1 N2 C6 2.4(2) . . . . ?
N5 Fe1 N3 C23 -1.0(3) . . . . ?
N2 Fe1 N3 C23 179.1(3) . . . . ?
N4 Fe1 N3 C23 -82.2(3) . . . . ?
N6 Fe1 N3 C23 80.5(3) . . . . ?
N1 Fe1 N3 C23 -178.3(3) . . . . ?
N5 Fe1 N3 C11 178.0(2) . . . . ?
N2 Fe1 N3 C11 -1.9(2) . . . . ?
N4 Fe1 N3 C11 96.8(2) . . . . ?
N6 Fe1 N3 C11 -100.5(2) . . . . ?
N1 Fe1 N3 C11 0.7(5) . . . . ?
N5 Fe1 N4 C55 -179.3(3) . . . . ?
N2 Fe1 N4 C55 0.5(3) . . . . ?
N6 Fe1 N4 C55 -176.6(3) . . . . ?
N3 Fe1 N4 C55 -80.7(3) . . . . ?
N1 Fe1 N4 C55 81.9(3) . . . . ?
N5 Fe1 N4 C36 2.1(2) . . . . ?
N2 Fe1 N4 C36 -178.2(2) . . . . ?
N6 Fe1 N4 C36 4.7(5) . . . . ?
N3 Fe1 N4 C36 100.7(2) . . . . ?
N1 Fe1 N4 C36 -96.8(2) . . . . ?
N4 Fe1 N5 C41 177.9(3) . . . . ?
N6 Fe1 N5 C41 -1.3(2) . . . . ?
N3 Fe1 N5 C41 88.2(3) . . . . ?
N1 Fe1 N5 C41 -92.6(3) . . . . ?
N4 Fe1 N5 C37 -1.3(2) . . . . ?
N6 Fe1 N5 C37 179.5(3) . . . . ?
N3 Fe1 N5 C37 -91.0(3) . . . . ?
N1 Fe1 N5 C37 88.1(3) . . . . ?
N5 Fe1 N6 C54 179.6(3) . . . . ?
N2 Fe1 N6 C54 -0.1(3) . . . . ?
N4 Fe1 N6 C54 177.0(3) . . . . ?
N3 Fe1 N6 C54 81.0(3) . . . . ?
N1 Fe1 N6 C54 -81.8(3) . . . . ?
N5 Fe1 N6 C42 2.1(2) . . . . ?
N2 Fe1 N6 C42 -177.7(2) . . . . ?
N4 Fe1 N6 C42 -0.6(5) . . . . ?
N3 Fe1 N6 C42 -96.6(2) . . . . ?
N1 Fe1 N6 C42 100.7(2) . . . . ?
C25 O1 C1 C2 -0.4(4) . . . . ?
C25 O1 C1 C26 -180.0(3) . . . . ?
O1 C1 C2 C3 0.5(4) . . . . ?
C26 C1 C2 C3 180.0(4) . . . . ?
C1 C2 C3 C25 -0.5(4) . . . . ?
C1 C2 C3 C4 179.6(4) . . . . ?
C25 C3 C4 C5 -0.4(5) . . . . ?
C2 C3 C4 C5 179.5(4) . . . . ?
C24 N1 C5 C4 -0.7(5) . . . . ?
Fe1 N1 C5 C4 178.6(3) . . . . ?
C24 N1 C5 C6 -179.8(3) . . . . ?
Fe1 N1 C5 C6 -0.6(3) . . . . ?
C3 C4 C5 N1 0.5(5) . . . . ?
C3 C4 C5 C6 179.6(3) . . . . ?
C10 N2 C6 C7 -1.8(5) . . . . ?
Fe1 N2 C6 C7 177.6(3) . . . . ?
C10 N2 C6 C5 177.3(3) . . . . ?
Fe1 N2 C6 C5 -3.3(4) . . . . ?
N1 C5 C6 N2 2.4(4) . . . . ?
C4 C5 C6 N2 -176.8(3) . . . . ?
N1 C5 C6 C7 -178.5(3) . . . . ?
C4 C5 C6 C7 2.3(6) . . . . ?
N2 C6 C7 C8 2.2(6) . . . . ?
C5 C6 C7 C8 -176.8(4) . . . . ?
C6 C7 C8 C9 -1.3(7) . . . . ?
C7 C8 C9 C10 -0.1(7) . . . . ?
C6 N2 C10 C9 0.4(5) . . . . ?
Fe1 N2 C10 C9 -179.0(3) . . . . ?
C6 N2 C10 C11 179.4(3) . . . . ?
Fe1 N2 C10 C11 0.0(4) . . . . ?
C8 C9 C10 N2 0.6(6) . . . . ?
C8 C9 C10 C11 -178.3(4) . . . . ?
C23 N3 C11 C12 1.8(5) . . . . ?
Fe1 N3 C11 C12 -177.3(3) . . . . ?
C23 N3 C11 C10 -178.6(3) . . . . ?
Fe1 N3 C11 C10 2.4(4) . . . . ?
N2 C10 C11 N3 -1.6(4) . . . . ?
C9 C10 C11 N3 177.3(4) . . . . ?
N2 C10 C11 C12 178.1(3) . . . . ?
C9 C10 C11 C12 -3.0(6) . . . . ?
N3 C11 C12 C13 0.1(5) . . . . ?
C10 C11 C12 C13 -179.6(3) . . . . ?
C11 C12 C13 C22 -1.4(5) . . . . ?
C11 C12 C13 C14 178.1(4) . . . . ?
C12 C13 C14 C15 179.7(4) . . . . ?
C22 C13 C14 C15 -0.8(4) . . . . ?
C13 C14 C15 O2 0.3(4) . . . . ?
C13 C14 C15 C16 -179.9(4) . . . . ?
C22 O2 C15 C14 0.3(4) . . . . ?
C22 O2 C15 C16 -179.6(3) . . . . ?
C14 C15 C16 C21 -177.6(5) . . . . ?
O2 C15 C16 C21 2.2(6) . . . . ?
C14 C15 C16 C17 2.3(7) . . . . ?
O2 C15 C16 C17 -177.9(3) . . . . ?
C21 C16 C17 C18 0.7(7) . . . . ?
C15 C16 C17 C18 -179.2(4) . . . . ?
C16 C17 C18 C19 0.0(7) . . . . ?
C17 C18 C19 C20 -0.1(8) . . . . ?
C18 C19 C20 C21 -0.6(9) . . . . ?
C19 C20 C21 C16 1.3(8) . . . . ?
C17 C16 C21 C20 -1.4(7) . . . . ?
C15 C16 C21 C20 178.6(4) . . . . ?
C15 O2 C22 C23 178.8(3) . . . . ?
C15 O2 C22 C13 -0.8(4) . . . . ?
C12 C13 C22 O2 -179.4(3) . . . . ?
C14 C13 C22 O2 1.0(4) . . . . ?
C12 C13 C22 C23 1.0(5) . . . . ?
C14 C13 C22 C23 -178.6(3) . . . . ?
C11 N3 C23 C22 -2.1(5) . . . . ?
Fe1 N3 C23 C22 176.8(2) . . . . ?
O2 C22 C23 N3 -178.8(3) . . . . ?
C13 C22 C23 N3 0.8(5) . . . . ?
C5 N1 C24 C25 0.8(5) . . . . ?
Fe1 N1 C24 C25 -178.4(2) . . . . ?
C1 O1 C25 C24 179.7(3) . . . . ?
C1 O1 C25 C3 0.1(4) . . . . ?
N1 C24 C25 O1 179.7(3) . . . . ?
N1 C24 C25 C3 -0.8(5) . . . . ?
C4 C3 C25 O1 -179.8(3) . . . . ?
C2 C3 C25 O1 0.3(4) . . . . ?
C4 C3 C25 C24 0.6(5) . . . . ?
C2 C3 C25 C24 -179.4(3) . . . . ?
C2 C1 C26 C31 179.5(4) . . . . ?
O1 C1 C26 C31 -1.0(5) . . . . ?
C2 C1 C26 C27 -1.0(7) . . . . ?
O1 C1 C26 C27 178.4(3) . . . . ?
C31 C26 C27 C28 -1.3(6) . . . . ?
C1 C26 C27 C28 179.2(3) . . . . ?
C26 C27 C28 C29 0.7(6) . . . . ?
C27 C28 C29 C30 0.3(6) . . . . ?
C28 C29 C30 C31 -0.5(7) . . . . ?
C27 C26 C31 C30 1.1(6) . . . . ?
C1 C26 C31 C30 -179.5(4) . . . . ?
C29 C30 C31 C26 -0.1(7) . . . . ?
C56 O4 C32 C33 0.6(4) . . . . ?
C56 O4 C32 C57 -179.2(3) . . . . ?
O4 C32 C33 C34 -0.3(4) . . . . ?
C57 C32 C33 C34 179.6(4) . . . . ?
C32 C33 C34 C56 -0.2(4) . . . . ?
C32 C33 C34 C35 -179.8(4) . . . . ?
C56 C34 C35 C36 0.8(5) . . . . ?
C33 C34 C35 C36 -179.6(4) . . . . ?
C55 N4 C36 C35 -1.1(5) . . . . ?
Fe1 N4 C36 C35 177.7(3) . . . . ?
C55 N4 C36 C37 178.9(3) . . . . ?
Fe1 N4 C36 C37 -2.4(3) . . . . ?
C34 C35 C36 N4 -0.0(5) . . . . ?
C34 C35 C36 C37 -180.0(3) . . . . ?
C41 N5 C37 C38 1.0(5) . . . . ?
Fe1 N5 C37 C38 -179.8(3) . . . . ?
C41 N5 C37 C36 -178.8(3) . . . . ?
Fe1 N5 C37 C36 0.4(4) . . . . ?
N4 C36 C37 N5 1.3(4) . . . . ?
C35 C36 C37 N5 -178.7(3) . . . . ?
N4 C36 C37 C38 -178.4(4) . . . . ?
C35 C36 C37 C38 1.5(6) . . . . ?
N5 C37 C38 C39 -0.5(6) . . . . ?
C36 C37 C38 C39 179.2(4) . . . . ?
C37 C38 C39 C40 -0.2(7) . . . . ?
C38 C39 C40 C41 0.6(7) . . . . ?
C37 N5 C41 C40 -0.6(5) . . . . ?
Fe1 N5 C41 C40 -179.8(3) . . . . ?
C37 N5 C41 C42 179.5(3) . . . . ?
Fe1 N5 C41 C42 0.3(4) . . . . ?
C39 C40 C41 N5 -0.1(6) . . . . ?
C39 C40 C41 C42 179.7(4) . . . . ?
C54 N6 C42 C43 -1.0(5) . . . . ?
Fe1 N6 C42 C43 176.7(3) . . . . ?
C54 N6 C42 C41 179.8(3) . . . . ?
Fe1 N6 C42 C41 -2.4(3) . . . . ?
N5 C41 C42 N6 1.4(4) . . . . ?
C40 C41 C42 N6 -178.4(3) . . . . ?
N5 C41 C42 C43 -177.8(3) . . . . ?
C40 C41 C42 C43 2.4(6) . . . . ?
N6 C42 C43 C44 0.9(5) . . . . ?
C41 C42 C43 C44 180.0(3) . . . . ?
C42 C43 C44 C53 0.1(5) . . . . ?
C42 C43 C44 C45 179.9(4) . . . . ?
C53 C44 C45 C46 -0.0(5) . . . . ?
C43 C44 C45 C46 -179.8(5) . . . . ?
C44 C45 C46 O3 0.4(5) . . . . ?
C44 C45 C46 C47 178.0(5) . . . . ?
C53 O3 C46 C45 -0.5(4) . . . . ?
C53 O3 C46 C47 -178.7(3) . . . . ?
C45 C46 C47 C52 -165.6(5) . . . . ?
O3 C46 C47 C52 12.0(6) . . . . ?
C45 C46 C47 C48 13.5(8) . . . . ?
O3 C46 C47 C48 -168.9(4) . . . . ?
C52 C47 C48 C49 0.1(9) . . . . ?
C46 C47 C48 C49 -179.0(6) . . . . ?
C47 C48 C49 C50 0.6(11) . . . . ?
C48 C49 C50 C51 -1.8(11) . . . . ?
C49 C50 C51 C52 2.3(10) . . . . ?
C48 C47 C52 C51 0.5(8) . . . . ?
C46 C47 C52 C51 179.6(5) . . . . ?
C50 C51 C52 C47 -1.7(9) . . . . ?
C46 O3 C53 C54 -178.9(3) . . . . ?
C46 O3 C53 C44 0.5(4) . . . . ?
C43 C44 C53 O3 179.5(3) . . . . ?
C45 C44 C53 O3 -0.3(4) . . . . ?
C43 C44 C53 C54 -1.0(5) . . . . ?
C45 C44 C53 C54 179.1(3) . . . . ?
C42 N6 C54 C53 0.1(4) . . . . ?
Fe1 N6 C54 C53 -177.4(2) . . . . ?
O3 C53 C54 N6 -179.7(3) . . . . ?
C44 C53 C54 N6 1.0(5) . . . . ?
C36 N4 C55 C56 1.2(5) . . . . ?
Fe1 N4 C55 C56 -177.3(2) . . . . ?
C32 O4 C56 C55 -179.8(3) . . . . ?
C32 O4 C56 C34 -0.8(4) . . . . ?
N4 C55 C56 O4 178.5(3) . . . . ?
N4 C55 C56 C34 -0.4(5) . . . . ?
C35 C34 C56 O4 -179.7(3) . . . . ?
C33 C34 C56 O4 0.6(4) . . . . ?
C35 C34 C56 C55 -0.6(5) . . . . ?
C33 C34 C56 C55 179.7(3) . . . . ?
C33 C32 C57 C58 -161.6(5) . . . . ?
O4 C32 C57 C58 18.2(5) . . . . ?
C33 C32 C57 C62 19.2(7) . . . . ?
O4 C32 C57 C62 -161.0(3) . . . . ?
C62 C57 C58 C59 0.1(7) . . . . ?
C32 C57 C58 C59 -179.1(4) . . . . ?
C57 C58 C59 C60 0.4(8) . . . . ?
C58 C59 C60 C61 -0.5(8) . . . . ?
C59 C60 C61 C62 0.1(7) . . . . ?
C60 C61 C62 C57 0.4(7) . . . . ?
C58 C57 C62 C61 -0.5(6) . . . . ?
C32 C57 C62 C61 178.7(4) . . . . ?

_database_code_depnum_ccdc_archive 'CCDC 995861'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_L1RuPF6
# SG1207

# start Validation Reply Form
_vrf_CHEMW03_L1RuPF6             
;
PROBLEM: ALERT: The ratio of given/expected molecular weight as
RESPONSE: SQUEEZE used to account for disordered solvent.  
See _refine_special_details.
;
_vrf_PLAT241_L1RuPF6             
;
PROBLEM: Check High      Ueq as Compared to Neighbors for        C30      
RESPONSE: Terminal phenyl ring shows signs of rotational disorder 
which has not been modelled.
;
_vrf_PLAT220_L1RuPF6             
;
PROBLEM: Large Non-Solvent    C     Ueq(max)/Ueq(min) ...        6.1 Ratio
RESPONSE: Terminal phenyl ring shows signs of rotational disorder 
which has not been modelled.
;
_vrf_PLAT250_L1RuPF6             
;
PROBLEM: Large U3/U1 Ratio for Average U(i,j) Tensor ....        5.3      
RESPONSE: Terminal phenyl ring shows signs of rotational disorder 
which has not been modelled.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-97
_audit_creation_date             11-Apr-2012

_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_moiety         
'C62 H38 N6 O4 Ru 2+, 2(F6 P -), 2(C4 H10 O), 3(C2 H3 N)'
_chemical_formula_sum            'C76 H67 F12 N9 O6 P2 Ru'
_chemical_formula_weight         1593.35
_chemical_melting_point          ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 152 0.0033 0.0016
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
H H 134 0.0000 0.0000
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
F F 24 0.0171 0.0103
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
N N 18 0.0061 0.0033
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
O O 12 0.0106 0.0060
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
P P 4 0.1023 0.0942
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
Ru Ru 2 -1.2594 0.8363
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;

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

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

_cell_length_a                   14.138(5)
_cell_length_b                   14.332(5)
_cell_length_c                   19.077(5)
_cell_angle_alpha                91.222(5)
_cell_angle_beta                 108.825(5)
_cell_angle_gamma                93.257(5)
_cell_volume                     3650(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    160(1)
_cell_measurement_reflns_used    27546
_cell_measurement_theta_min      2.0827
_cell_measurement_theta_max      27.8380

_exptl_crystal_description       prism
_exptl_crystal_colour            'dark red'
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1632
_exptl_absorpt_coefficient_mu    0.349
_exptl_absorpt_correction_T_min  0.88190
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
CrysAlisPro, Version 1.171.35.21 (Agilent Technologies, 2012)
;

_exptl_special_details           
;
Solvent used: Et2O / MeCN
Cooling Device: Oxford Instruments Cryojet XL
Crystal mount: on a glass fibre
Frames collected: 971
Seconds exposure per frame: 80.0
Degrees rotation per frame: 1.0
Crystal-detector distance (mm): 65.0
Client: Janis Veliks
Sample code: JV-I-207  (SG1207)
;

_diffrn_ambient_temperature      160(1)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  
'Oxford Diffraction SuperNova, dual radiation diffractometer'
_diffrn_detector_area_resol_mean 10.3801
_diffrn_detector                 'Atlas CCD camera on \k goniostat'
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0

loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

_diffrn_reflns_number            69013
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_sigmaI/netI    0.0455
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.09
_diffrn_reflns_theta_max         27.90
_diffrn_measured_fraction_theta_max 0.907
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.999
_reflns_number_total             15823
_reflns_number_gt                11900
_reflns_threshold_expression     'I > 2σ(I)'

_computing_data_collection       
'CrysAlisPro, Version 1.171.35.21 (Agilent Technologies, 2012)'
_computing_cell_refinement       
'CrysAlisPro, Version 1.171.35.21 (Agilent Technologies, 2012)'
_computing_data_reduction        
'CrysAlisPro, Version 1.171.35.21 (Agilent Technologies, 2012)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL97 and PLATON (Spek, 2009)'

# 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 -0.007 0.005 -0.012 1051 214 ' '
_platon_squeeze_details          
;
See below.
;

_refine_special_details          
; 
The asymmetric unit contains one cation, two disordered anions and a cavity 
situated about a centre of inversion containing mostly disordered solvent 
molecules.  The peaks of residual electron density in the cavity seem to 
suggest the presence of three MeCN, two sites for Et2O molecules sitting 
across a centre of inversion and one site for an Et2O molecule in a general 
position.  One MeCN molecule was ordered and could be included in the 
model, but as the remaining solvent molecules could not be modelled 
sufficiently well, their contribution to the diffraction data was removed by using the SQUEEZE procedure of the program PLATON.  Each unit cell contains 
one cavity of 1058 Å³.  The electron count in each cavity was calculated 
to be approximately 214 e or 107 e per asymmetric unit, but this could be 
an underbound as several low-angle reflections were missing from the data 
set.  Two MeCN and two Et2O molecules per contribute 128 e, so it has been 
assumed that this, plus the ordered MeCN molecule, represents the solvent 
content of the asymmetric unit and the empirical formula, formula weight, 
density, linear absorption coefficient and F(000) were calculated 
accordingly.

Two sets of F-atoms were defined for each disordered anion and refinement 
of the site occupation factors led to values of 0.812(17) and 0.602(4) for 
the major orientations.  The P-F and F...F distances were restrained, so 
as to maintain octahedral geometry and reasonably uniform P-F bond lengths,
while neighbouring atoms within and between each disordered orientation 
were restrained to have similar atomic displacement parameters. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1284P)²+5.7600P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         15823
_refine_ls_number_parameters     922
_refine_ls_number_restraints     1420
_refine_ls_R_factor_all          0.1017
_refine_ls_R_factor_gt           0.0789
_refine_ls_wR_factor_ref         0.2286
_refine_ls_wR_factor_gt          0.2135
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.259
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         2.324
_refine_diff_density_min         -1.158
_refine_diff_density_rms         0.109

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
Ru1 Ru 0.53005(3) 0.42269(3) 0.24154(2) 0.03101(15) Uani 1 1 d . . .
O1 O 0.8745(3) 0.3509(3) 0.1800(2) 0.0485(10) Uani 1 1 d . . .
O2 O 0.1530(3) 0.5316(3) 0.2116(2) 0.0442(9) Uani 1 1 d . . .
O3 O 0.6668(3) 0.7926(2) 0.2990(2) 0.0391(8) Uani 1 1 d . . .
O4 O 0.4661(3) 0.0482(3) 0.2777(2) 0.0477(9) Uani 1 1 d . . .
N1 N 0.6786(3) 0.3973(3) 0.2574(2) 0.0308(8) Uani 1 1 d . . .
N2 N 0.5814(3) 0.4116(2) 0.3503(2) 0.0274(8) Uani 1 1 d . . .
N3 N 0.4024(3) 0.4480(3) 0.2676(2) 0.0309(8) Uani 1 1 d . . .
N4 N 0.4842(3) 0.2829(3) 0.2169(2) 0.0367(10) Uani 1 1 d . . .
N5 N 0.4673(3) 0.4260(3) 0.1323(2) 0.0335(9) Uani 1 1 d . . .
N6 N 0.5546(2) 0.5599(3) 0.22488(19) 0.0264(8) Uani 1 1 d . . .
C1 C 0.9673(4) 0.3253(4) 0.2255(4) 0.0478(14) Uani 1 1 d . . .
C2 C 0.9729(4) 0.3303(4) 0.2976(4) 0.0487(14) Uani 1 1 d . . .
H2 H 1.0291 0.3182 0.3391 0.058 Uiso 1 1 calc R . .
C3 C 0.8790(4) 0.3568(4) 0.2994(3) 0.0394(12) Uani 1 1 d . . .
C4 C 0.8338(4) 0.3687(3) 0.3538(3) 0.0375(11) Uani 1 1 d . . .
H4 H 0.8707 0.3647 0.4049 0.045 Uiso 1 1 calc R . .
C5 C 0.7335(3) 0.3863(3) 0.3307(3) 0.0319(10) Uani 1 1 d . . .
C6 C 0.6764(3) 0.3916(3) 0.3829(3) 0.0309(10) Uani 1 1 d . . .
C7 C 0.7094(4) 0.3705(4) 0.4573(3) 0.0397(12) Uani 1 1 d . . .
H7 H 0.7770 0.3570 0.4812 0.048 Uiso 1 1 calc R . .
C8 C 0.6412(4) 0.3697(4) 0.4963(3) 0.0419(12) Uani 1 1 d . . .
H8 H 0.6617 0.3533 0.5468 0.050 Uiso 1 1 calc R . .
C9 C 0.5444(4) 0.3925(4) 0.4620(3) 0.0378(11) Uani 1 1 d . . .
H9 H 0.4983 0.3932 0.4888 0.045 Uiso 1 1 calc R . .
C10 C 0.5147(4) 0.4145(3) 0.3881(3) 0.0292(10) Uani 1 1 d . . .
C11 C 0.4151(4) 0.4390(3) 0.3425(3) 0.0299(10) Uani 1 1 d . . .
C12 C 0.3392(4) 0.4572(3) 0.3719(3) 0.0347(11) Uani 1 1 d . . .
H12 H 0.3479 0.4486 0.4227 0.042 Uiso 1 1 calc R . .
C13 C 0.2508(4) 0.4883(4) 0.3248(3) 0.0367(11) Uani 1 1 d . . .
C14 C 0.1600(4) 0.5207(4) 0.3309(3) 0.0453(13) Uani 1 1 d . . .
H14 H 0.1417 0.5239 0.3746 0.054 Uiso 1 1 calc R . .
C15 C 0.1055(4) 0.5459(4) 0.2634(3) 0.0434(13) Uani 1 1 d . . .
C16 C 0.0085(4) 0.5888(5) 0.2358(3) 0.0511(15) Uani 1 1 d . . .
C17 C -0.0513(4) 0.5919(5) 0.2799(4) 0.0531(15) Uani 1 1 d . . .
H17 H -0.0312 0.5648 0.3271 0.064 Uiso 1 1 calc R . .
C18 C -0.1411(5) 0.6348(5) 0.2554(4) 0.0602(18) Uani 1 1 d . . .
H18 H -0.1817 0.6381 0.2864 0.072 Uiso 1 1 calc R . .
C19 C -0.1713(5) 0.6720(6) 0.1876(4) 0.074(2) Uani 1 1 d . . .
H19 H -0.2326 0.7018 0.1713 0.089 Uiso 1 1 calc R . .
C20 C -0.1140(6) 0.6667(9) 0.1432(5) 0.102(4) Uani 1 1 d . . .
H20 H -0.1351 0.6924 0.0955 0.122 Uiso 1 1 calc R . .
C21 C -0.0242(5) 0.6236(9) 0.1672(4) 0.103(4) Uani 1 1 d . . .
H21 H 0.0148 0.6185 0.1352 0.124 Uiso 1 1 calc R . .
C22 C 0.2424(4) 0.4965(4) 0.2509(3) 0.0371(11) Uani 1 1 d . . .
C23 C 0.3165(4) 0.4749(3) 0.2219(3) 0.0350(11) Uani 1 1 d . . .
H23 H 0.3064 0.4793 0.1704 0.042 Uiso 1 1 calc R . .
C24 C 0.7222(4) 0.3888(4) 0.2052(3) 0.0358(11) Uani 1 1 d . . .
H24 H 0.6857 0.3975 0.1546 0.043 Uiso 1 1 calc R . .
C25 C 0.8215(3) 0.3672(4) 0.2261(3) 0.0379(12) Uani 1 1 d . . .
C26 C 1.0343(5) 0.2961(5) 0.1861(4) 0.0595(17) Uani 1 1 d . . .
C27 C 1.1310(5) 0.2740(5) 0.2255(5) 0.0650(19) Uani 1 1 d . . .
H27 H 1.1538 0.2787 0.2781 0.078 Uiso 1 1 calc R . .
C28 C 1.1942(6) 0.2449(6) 0.1879(7) 0.092(3) Uani 1 1 d . . .
H28 H 1.2598 0.2286 0.2150 0.111 Uiso 1 1 calc R . .
C29 C 1.1630(7) 0.2397(11) 0.1130(7) 0.135(5) Uani 1 1 d . . .
H29 H 1.2069 0.2208 0.0875 0.161 Uiso 1 1 calc R . .
C30 C 1.0682(9) 0.2616(13) 0.0741(7) 0.175(8) Uani 1 1 d . . .
H30 H 1.0463 0.2580 0.0214 0.210 Uiso 1 1 calc R . .
C31 C 1.0033(7) 0.2893(9) 0.1113(6) 0.117(4) Uani 1 1 d . . .
H31 H 0.9370 0.3035 0.0838 0.140 Uiso 1 1 calc R . .
C32 C 0.4216(4) -0.0261(4) 0.2279(4) 0.0464(14) Uani 1 1 d . . .
C33 C 0.3928(4) 0.0035(4) 0.1583(4) 0.0546(17) Uani 1 1 d . . .
H33 H 0.3623 -0.0345 0.1145 0.066 Uiso 1 1 calc R . .
C34 C 0.4158(4) 0.1015(4) 0.1617(3) 0.0421(13) Uani 1 1 d . . .
C35 C 0.4047(4) 0.1731(4) 0.1132(3) 0.0410(12) Uani 1 1 d . . .
H35 H 0.3752 0.1607 0.0614 0.049 Uiso 1 1 calc R . .
C36 C 0.4367(3) 0.2629(4) 0.1410(3) 0.0370(12) Uani 1 1 d . . .
C37 C 0.4235(3) 0.3453(4) 0.0949(3) 0.0359(11) Uani 1 1 d . . .
C38 C 0.3666(4) 0.3486(5) 0.0197(3) 0.0444(13) Uani 1 1 d . . .
H38 H 0.3353 0.2931 -0.0082 0.053 Uiso 1 1 calc R . .
C39 C 0.3571(4) 0.4344(5) -0.0129(3) 0.0504(15) Uani 1 1 d . . .
H39 H 0.3181 0.4374 -0.0636 0.061 Uiso 1 1 calc R . .
C40 C 0.4024(4) 0.5146(5) 0.0260(3) 0.0446(13) Uani 1 1 d . . .
H40 H 0.3950 0.5731 0.0030 0.054 Uiso 1 1 calc R . .
C41 C 0.4597(3) 0.5090(4) 0.1004(3) 0.0358(11) Uani 1 1 d . . .
C42 C 0.5128(3) 0.5869(4) 0.1517(3) 0.0339(11) Uani 1 1 d . . .
C43 C 0.5237(4) 0.6780(4) 0.1289(3) 0.0377(11) Uani 1 1 d . . .
H43 H 0.4949 0.6928 0.0784 0.045 Uiso 1 1 calc R . .
C44 C 0.5772(4) 0.7456(4) 0.1815(3) 0.0373(11) Uani 1 1 d . . .
C45 C 0.6047(4) 0.8436(4) 0.1829(3) 0.0430(12) Uani 1 1 d . . .
H45 H 0.5897 0.8827 0.1417 0.052 Uiso 1 1 calc R . .
C46 C 0.6559(4) 0.8696(4) 0.2539(3) 0.0402(12) Uani 1 1 d . . .
C47 C 0.6992(4) 0.9579(4) 0.2936(4) 0.0478(13) Uani 1 1 d . . .
C48 C 0.6961(5) 1.0383(4) 0.2542(4) 0.0522(15) Uani 1 1 d . . .
H48 H 0.6681 1.0351 0.2017 0.063 Uiso 1 1 calc R . .
C49 C 0.7338(6) 1.1229(5) 0.2913(4) 0.0677(19) Uani 1 1 d . . .
H49 H 0.7336 1.1775 0.2640 0.081 Uiso 1 1 calc R . .
C50 C 0.7712(8) 1.1289(5) 0.3664(5) 0.088(3) Uani 1 1 d . . .
H50 H 0.7951 1.1880 0.3913 0.105 Uiso 1 1 calc R . .
C51 C 0.7746(8) 1.0490(5) 0.4073(5) 0.089(3) Uani 1 1 d . . .
H51 H 0.8031 1.0526 0.4597 0.107 Uiso 1 1 calc R . .
C52 C 0.7355(6) 0.9633(4) 0.3698(4) 0.0637(18) Uani 1 1 d . . .
H52 H 0.7341 0.9088 0.3970 0.076 Uiso 1 1 calc R . .
C53 C 0.6167(3) 0.7196(3) 0.2539(3) 0.0292(10) Uani 1 1 d . . .
C54 C 0.6062(3) 0.6287(4) 0.2762(3) 0.0314(10) Uani 1 1 d . . .
H54 H 0.6347 0.6145 0.3269 0.038 Uiso 1 1 calc R . .
C55 C 0.4971(3) 0.2134(4) 0.2639(3) 0.0393(12) Uani 1 1 d . . .
H55 H 0.5306 0.2253 0.3154 0.047 Uiso 1 1 calc R . .
C56 C 0.4611(4) 0.1246(4) 0.2364(3) 0.0396(12) Uani 1 1 d . . .
C57 C 0.4160(4) -0.1164(4) 0.2585(4) 0.0553(17) Uani 1 1 d . . .
C58 C 0.4644(6) -0.1303(4) 0.3338(5) 0.066(2) Uani 1 1 d . . .
H58 H 0.5003 -0.0791 0.3655 0.079 Uiso 1 1 calc R . .
C59 C 0.4604(6) -0.2182(5) 0.3627(6) 0.079(2) Uani 1 1 d . . .
H59 H 0.4940 -0.2280 0.4136 0.095 Uiso 1 1 calc R . .
C60 C 0.4055(6) -0.2920(4) 0.3149(6) 0.078(3) Uani 1 1 d . . .
H60 H 0.4010 -0.3520 0.3344 0.094 Uiso 1 1 calc R . .
C61 C 0.3575(7) -0.2806(5) 0.2400(6) 0.085(3) Uani 1 1 d . . .
H61 H 0.3211 -0.3315 0.2080 0.102 Uiso 1 1 calc R . .
C62 C 0.3647(5) -0.1942(5) 0.2143(5) 0.069(2) Uani 1 1 d . . .
H62 H 0.3329 -0.1859 0.1630 0.083 Uiso 1 1 calc R . .
P1 P 0.7868(2) 0.66884(19) 0.49499(11) 0.1281(15) Uani 1 1 d D . .
F1 F 0.7986(6) 0.6431(5) 0.4174(3) 0.131(3) Uani 0.812(17) 1 d PDU A 1
F2 F 0.6758(4) 0.6225(8) 0.4665(4) 0.137(3) Uani 0.812(17) 1 d PDU A 1
F3 F 0.7480(8) 0.7659(4) 0.4662(5) 0.153(3) Uani 0.812(17) 1 d PDU A 1
F4 F 0.8983(4) 0.7116(7) 0.5241(4) 0.175(5) Uani 0.812(17) 1 d PDU A 1
F5 F 0.8234(8) 0.5697(4) 0.5234(4) 0.164(4) Uani 0.812(17) 1 d PDU A 1
F6 F 0.7747(7) 0.6935(5) 0.5727(3) 0.179(4) Uani 0.812(17) 1 d PDU A 1
F1A F 0.789(3) 0.658(2) 0.4130(7) 0.130(4) Uani 0.188(17) 1 d PDU A 2
F2A F 0.6691(5) 0.673(3) 0.4646(17) 0.145(4) Uani 0.188(17) 1 d PDU A 2
F3A F 0.799(3) 0.7790(4) 0.4920(18) 0.153(5) Uani 0.188(17) 1 d PDU A 2
F4A F 0.9046(5) 0.665(3) 0.5255(17) 0.174(6) Uani 0.188(17) 1 d PDU A 2
F5A F 0.774(3) 0.5590(4) 0.4982(18) 0.152(4) Uani 0.188(17) 1 d PDU A 2
F6A F 0.785(3) 0.680(2) 0.5772(7) 0.179(5) Uani 0.188(17) 1 d PDU A 2
P2 P 0.65229(14) 0.17594(11) 0.04117(9) 0.0605(5) Uani 1 1 d D . .
F21 F 0.6612(5) 0.1771(4) -0.0385(2) 0.099(2) Uani 0.602(4) 1 d PDU B 1
F22 F 0.6482(5) 0.2872(3) 0.0416(3) 0.087(2) Uani 0.602(4) 1 d PDU B 1
F23 F 0.7678(3) 0.1858(4) 0.0783(3) 0.107(2) Uani 0.602(4) 1 d PDU B 1
F24 F 0.6491(5) 0.0670(2) 0.0406(3) 0.108(2) Uani 0.602(4) 1 d PDU B 1
F25 F 0.5326(3) 0.1718(5) 0.0051(3) 0.0847(19) Uani 0.602(4) 1 d PDU B 1
F26 F 0.6376(4) 0.1787(4) 0.1207(2) 0.0894(18) Uani 0.602(4) 1 d PDU B 1
F21A F 0.7118(6) 0.2459(5) 0.0041(4) 0.101(2) Uani 0.398(4) 1 d PDU B 2
F22A F 0.5969(6) 0.2591(5) 0.0604(5) 0.081(2) Uani 0.398(4) 1 d PDU B 2
F23A F 0.7401(5) 0.1930(6) 0.1178(3) 0.094(3) Uani 0.398(4) 1 d PDU B 2
F24A F 0.7114(6) 0.0925(5) 0.0215(5) 0.110(3) Uani 0.398(4) 1 d PDU B 2
F25A F 0.5686(5) 0.1560(6) -0.0366(3) 0.090(2) Uani 0.398(4) 1 d PDU B 2
F26A F 0.5959(6) 0.1048(5) 0.0778(4) 0.101(3) Uani 0.398(4) 1 d PDU B 2
N7 N 0.7722(7) -0.1391(7) 0.0613(5) 0.116(3) Uani 1 1 d . . .
C71 C 0.8161(7) -0.0844(8) 0.0990(6) 0.095(3) Uani 1 1 d . . .
C72 C 0.8737(9) -0.0077(11) 0.1499(7) 0.158(6) Uani 1 1 d . . .
H821 H 0.9261 0.0190 0.1315 0.237 Uiso 1 1 calc R . .
H822 H 0.9045 -0.0318 0.1992 0.237 Uiso 1 1 calc R . .
H823 H 0.8288 0.0408 0.1529 0.237 Uiso 1 1 calc R . .


_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
Ru1 N2 1.978(4) . ?
Ru1 N5 1.987(4) . ?
Ru1 N6 2.027(4) . ?
Ru1 N4 2.066(5) . ?
Ru1 N3 2.070(4) . ?
Ru1 N1 2.078(4) . ?
O1 C25 1.352(6) . ?
O1 C1 1.393(7) . ?
O2 C22 1.374(6) . ?
O2 C15 1.380(6) . ?
O3 C53 1.350(6) . ?
O3 C46 1.399(6) . ?
O4 C56 1.355(7) . ?
O4 C32 1.389(6) . ?
N1 C24 1.337(6) . ?
N1 C5 1.381(6) . ?
N2 C6 1.337(6) . ?
N2 C10 1.361(6) . ?
N3 C23 1.330(6) . ?
N3 C11 1.390(6) . ?
N4 C55 1.335(7) . ?
N4 C36 1.402(6) . ?
N5 C41 1.341(7) . ?
N5 C37 1.352(7) . ?
N6 C54 1.371(6) . ?
N6 C42 1.401(6) . ?
C1 C2 1.353(9) . ?
C1 C26 1.460(8) . ?
C2 C3 1.412(7) . ?
C2 H2 0.9500 . ?
C3 C25 1.388(8) . ?
C3 C4 1.397(8) . ?
C4 C5 1.382(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.473(7) . ?
C6 C7 1.390(7) . ?
C7 C8 1.394(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.376(8) . ?
C8 H8 0.9500 . ?
C9 C10 1.383(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.464(7) . ?
C11 C12 1.395(7) . ?
C12 C13 1.387(7) . ?
C12 H12 0.9500 . ?
C13 C22 1.385(7) . ?
C13 C14 1.428(7) . ?
C14 C15 1.340(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.476(7) . ?
C16 C21 1.355(11) . ?
C16 C17 1.375(9) . ?
C17 C18 1.387(9) . ?
C17 H17 0.9500 . ?
C18 C19 1.357(11) . ?
C18 H18 0.9500 . ?
C19 C20 1.352(11) . ?
C19 H19 0.9500 . ?
C20 C21 1.388(10) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.380(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.385(7) . ?
C24 H24 0.9500 . ?
C26 C31 1.350(12) . ?
C26 C27 1.389(9) . ?
C27 C28 1.389(11) . ?
C27 H27 0.9500 . ?
C28 C29 1.352(14) . ?
C28 H28 0.9500 . ?
C29 C30 1.364(15) . ?
C29 H29 0.9500 . ?
C30 C31 1.398(12) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C33 1.342(10) . ?
C32 C57 1.441(9) . ?
C33 C34 1.418(8) . ?
C33 H33 0.9500 . ?
C34 C35 1.378(9) . ?
C34 C56 1.385(7) . ?
C35 C36 1.374(7) . ?
C35 H35 0.9500 . ?
C36 C37 1.472(8) . ?
C37 C38 1.403(7) . ?
C38 C39 1.384(9) . ?
C38 H38 0.9500 . ?
C39 C40 1.363(8) . ?
C39 H39 0.9500 . ?
C40 C41 1.394(7) . ?
C40 H40 0.9500 . ?
C41 C42 1.468(7) . ?
C42 C43 1.401(8) . ?
C43 C44 1.380(8) . ?
C43 H43 0.9500 . ?
C44 C53 1.381(7) . ?
C44 C45 1.433(8) . ?
C45 C46 1.346(8) . ?
C45 H45 0.9500 . ?
C46 C47 1.458(8) . ?
C47 C52 1.375(9) . ?
C47 C48 1.383(8) . ?
C48 C49 1.379(9) . ?
C48 H48 0.9500 . ?
C49 C50 1.357(11) . ?
C49 H49 0.9500 . ?
C50 C51 1.394(10) . ?
C50 H50 0.9500 . ?
C51 C52 1.398(10) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 C54 1.394(7) . ?
C54 H54 0.9500 . ?
C55 C56 1.371(8) . ?
C55 H55 0.9500 . ?
C57 C62 1.398(8) . ?
C57 C58 1.401(11) . ?
C58 C59 1.393(11) . ?
C58 H58 0.9500 . ?
C59 C60 1.401(11) . ?
C59 H59 0.9500 . ?
C60 C61 1.388(13) . ?
C60 H60 0.9500 . ?
C61 C62 1.352(12) . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?
P1 F3 1.570(4) . ?
P1 F4 1.575(3) . ?
P1 F5A 1.579(4) . ?
P1 F1A 1.579(4) . ?
P1 F1 1.580(3) . ?
P1 F2A 1.580(4) . ?
P1 F4A 1.582(4) . ?
P1 F6A 1.582(4) . ?
P1 F6 1.582(3) . ?
P1 F3A 1.583(4) . ?
P1 F2 1.586(4) . ?
P1 F5 1.587(4) . ?
P2 F23 1.553(3) . ?
P2 F24 1.559(3) . ?
P2 F22A 1.562(4) . ?
P2 F21 1.566(3) . ?
P2 F26A 1.569(4) . ?
P2 F25A 1.579(4) . ?
P2 F23A 1.587(4) . ?
P2 F21A 1.591(4) . ?
P2 F26 1.597(3) . ?
P2 F22 1.598(3) . ?
P2 F24A 1.602(4) . ?
P2 F25 1.605(3) . ?
N7 C71 1.072(11) . ?
C71 C72 1.468(15) . ?
C72 H821 0.9800 . ?
C72 H822 0.9800 . ?
C72 H823 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
N2 Ru1 N5 174.56(16) . . ?
N2 Ru1 N6 105.09(14) . . ?
N5 Ru1 N6 78.88(16) . . ?
N2 Ru1 N4 95.89(16) . . ?
N5 Ru1 N4 80.18(18) . . ?
N6 Ru1 N4 159.02(17) . . ?
N2 Ru1 N3 79.99(16) . . ?
N5 Ru1 N3 96.29(15) . . ?
N6 Ru1 N3 91.86(14) . . ?
N4 Ru1 N3 91.73(15) . . ?
N2 Ru1 N1 79.00(16) . . ?
N5 Ru1 N1 104.78(15) . . ?
N6 Ru1 N1 91.95(14) . . ?
N4 Ru1 N1 92.10(15) . . ?
N3 Ru1 N1 158.93(16) . . ?
C25 O1 C1 105.4(4) . . ?
C22 O2 C15 104.6(4) . . ?
C53 O3 C46 105.6(4) . . ?
C56 O4 C32 105.8(5) . . ?
C24 N1 C5 119.7(4) . . ?
C24 N1 Ru1 127.0(3) . . ?
C5 N1 Ru1 113.3(3) . . ?
C6 N2 C10 122.1(4) . . ?
C6 N2 Ru1 119.5(3) . . ?
C10 N2 Ru1 117.9(3) . . ?
C23 N3 C11 120.3(4) . . ?
C23 N3 Ru1 126.9(3) . . ?
C11 N3 Ru1 112.8(3) . . ?
C55 N4 C36 119.3(5) . . ?
C55 N4 Ru1 127.6(4) . . ?
C36 N4 Ru1 113.1(4) . . ?
C41 N5 C37 122.8(4) . . ?
C41 N5 Ru1 118.9(3) . . ?
C37 N5 Ru1 117.8(4) . . ?
C54 N6 C42 116.7(4) . . ?
C54 N6 Ru1 128.0(3) . . ?
C42 N6 Ru1 115.3(3) . . ?
C2 C1 O1 111.0(5) . . ?
C2 C1 C26 134.3(6) . . ?
O1 C1 C26 114.7(6) . . ?
C1 C2 C3 106.7(5) . . ?
C1 C2 H2 126.7 . . ?
C3 C2 H2 126.7 . . ?
C25 C3 C4 117.9(4) . . ?
C25 C3 C2 106.0(5) . . ?
C4 C3 C2 136.0(5) . . ?
C5 C4 C3 117.6(5) . . ?
C5 C4 H4 121.2 . . ?
C3 C4 H4 121.2 . . ?
N1 C5 C4 123.0(5) . . ?
N1 C5 C6 115.0(4) . . ?
C4 C5 C6 122.0(5) . . ?
N2 C6 C7 120.0(4) . . ?
N2 C6 C5 113.1(4) . . ?
C7 C6 C5 126.7(4) . . ?
C6 C7 C8 118.7(5) . . ?
C6 C7 H7 120.7 . . ?
C8 C7 H7 120.7 . . ?
C9 C8 C7 120.2(5) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C8 C9 C10 119.5(5) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 H9 120.3 . . ?
N2 C10 C9 119.4(4) . . ?
N2 C10 C11 113.5(4) . . ?
C9 C10 C11 127.1(4) . . ?
N3 C11 C12 121.7(4) . . ?
N3 C11 C10 115.3(4) . . ?
C12 C11 C10 122.9(4) . . ?
C13 C12 C11 118.2(5) . . ?
C13 C12 H12 120.9 . . ?
C11 C12 H12 120.9 . . ?
C22 C13 C12 117.6(4) . . ?
C22 C13 C14 105.0(5) . . ?
C12 C13 C14 137.4(5) . . ?
C15 C14 C13 107.0(5) . . ?
C15 C14 H14 126.5 . . ?
C13 C14 H14 126.5 . . ?
C14 C15 O2 112.0(5) . . ?
C14 C15 C16 132.3(5) . . ?
O2 C15 C16 115.6(5) . . ?
C21 C16 C17 119.0(6) . . ?
C21 C16 C15 121.7(5) . . ?
C17 C16 C15 119.3(6) . . ?
C16 C17 C18 119.7(7) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C19 C18 C17 120.6(6) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C20 C19 C18 119.8(6) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C19 C20 C21 120.0(8) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C16 C21 C20 120.9(7) . . ?
C16 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
O2 C22 C23 125.0(5) . . ?
O2 C22 C13 111.3(4) . . ?
C23 C22 C13 123.7(5) . . ?
N3 C23 C22 118.5(5) . . ?
N3 C23 H23 120.7 . . ?
C22 C23 H23 120.7 . . ?
N1 C24 C25 118.8(5) . . ?
N1 C24 H24 120.6 . . ?
C25 C24 H24 120.6 . . ?
O1 C25 C24 126.1(5) . . ?
O1 C25 C3 110.9(4) . . ?
C24 C25 C3 122.9(5) . . ?
C31 C26 C27 119.2(7) . . ?
C31 C26 C1 120.7(6) . . ?
C27 C26 C1 120.1(7) . . ?
C26 C27 C28 119.9(8) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C29 C28 C27 120.5(8) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C28 C29 C30 119.7(9) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 H29 120.1 . . ?
C29 C30 C31 120.4(11) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 H30 119.8 . . ?
C26 C31 C30 120.3(9) . . ?
C26 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C33 C32 O4 110.1(5) . . ?
C33 C32 C57 133.1(5) . . ?
O4 C32 C57 116.8(6) . . ?
C32 C33 C34 108.0(5) . . ?
C32 C33 H33 126.0 . . ?
C34 C33 H33 126.0 . . ?
C35 C34 C56 117.2(5) . . ?
C35 C34 C33 138.0(5) . . ?
C56 C34 C33 104.8(6) . . ?
C36 C35 C34 119.1(5) . . ?
C36 C35 H35 120.4 . . ?
C34 C35 H35 120.4 . . ?
C35 C36 N4 121.8(5) . . ?
C35 C36 C37 123.8(5) . . ?
N4 C36 C37 114.5(4) . . ?
N5 C37 C38 118.6(5) . . ?
N5 C37 C36 114.2(4) . . ?
C38 C37 C36 127.0(5) . . ?
C39 C38 C37 118.6(5) . . ?
C39 C38 H38 120.7 . . ?
C37 C38 H38 120.7 . . ?
C40 C39 C38 121.5(5) . . ?
C40 C39 H39 119.2 . . ?
C38 C39 H39 119.2 . . ?
C39 C40 C41 118.6(6) . . ?
C39 C40 H40 120.7 . . ?
C41 C40 H40 120.7 . . ?
N5 C41 C40 119.8(5) . . ?
N5 C41 C42 113.2(4) . . ?
C40 C41 C42 126.9(5) . . ?
C43 C42 N6 123.8(5) . . ?
C43 C42 C41 123.0(4) . . ?
N6 C42 C41 113.1(5) . . ?
C44 C43 C42 118.3(5) . . ?
C44 C43 H43 120.8 . . ?
C42 C43 H43 120.8 . . ?
C43 C44 C53 118.0(5) . . ?
C43 C44 C45 136.6(5) . . ?
C53 C44 C45 105.4(5) . . ?
C46 C45 C44 106.8(5) . . ?
C46 C45 H45 126.6 . . ?
C44 C45 H45 126.6 . . ?
C45 C46 O3 110.7(5) . . ?
C45 C46 C47 135.1(5) . . ?
O3 C46 C47 114.2(5) . . ?
C52 C47 C48 119.9(6) . . ?
C52 C47 C46 120.6(5) . . ?
C48 C47 C46 119.2(6) . . ?
C49 C48 C47 119.9(7) . . ?
C49 C48 H48 120.1 . . ?
C47 C48 H48 120.1 . . ?
C50 C49 C48 120.8(7) . . ?
C50 C49 H49 119.6 . . ?
C48 C49 H49 119.6 . . ?
C49 C50 C51 120.3(7) . . ?
C49 C50 H50 119.8 . . ?
C51 C50 H50 119.8 . . ?
C50 C51 C52 119.0(8) . . ?
C50 C51 H51 120.5 . . ?
C52 C51 H51 120.5 . . ?
C47 C52 C51 120.0(6) . . ?
C47 C52 H52 120.0 . . ?
C51 C52 H52 120.0 . . ?
O3 C53 C44 111.5(4) . . ?
O3 C53 C54 125.1(4) . . ?
C44 C53 C54 123.4(5) . . ?
N6 C54 C53 119.7(4) . . ?
N6 C54 H54 120.1 . . ?
C53 C54 H54 120.1 . . ?
N4 C55 C56 118.7(5) . . ?
N4 C55 H55 120.7 . . ?
C56 C55 H55 120.7 . . ?
O4 C56 C55 125.1(5) . . ?
O4 C56 C34 111.1(5) . . ?
C55 C56 C34 123.8(6) . . ?
C62 C57 C58 117.3(7) . . ?
C62 C57 C32 121.6(7) . . ?
C58 C57 C32 121.1(5) . . ?
C59 C58 C57 120.8(7) . . ?
C59 C58 H58 119.6 . . ?
C57 C58 H58 119.6 . . ?
C58 C59 C60 118.3(9) . . ?
C58 C59 H59 120.9 . . ?
C60 C59 H59 120.9 . . ?
C61 C60 C59 122.3(7) . . ?
C61 C60 H60 118.9 . . ?
C59 C60 H60 118.9 . . ?
C62 C61 C60 117.2(7) . . ?
C62 C61 H61 121.4 . . ?
C60 C61 H61 121.4 . . ?
C61 C62 C57 124.1(9) . . ?
C61 C62 H62 117.9 . . ?
C57 C62 H62 117.9 . . ?
F3 P1 F4 91.2(2) . . ?
F5A P1 F1A 90.1(2) . . ?
F3 P1 F1 90.2(2) . . ?
F4 P1 F1 90.2(2) . . ?
F5A P1 F2A 90.2(5) . . ?
F1A P1 F2A 90.0(2) . . ?
F5A P1 F4A 90.0(3) . . ?
F1A P1 F4A 90.0(2) . . ?
F2A P1 F4A 179.8(4) . . ?
F5A P1 F6A 90.0(2) . . ?
F1A P1 F6A 179.8(3) . . ?
F2A P1 F6A 90.0(2) . . ?
F4A P1 F6A 89.9(2) . . ?
F3 P1 F6 90.3(2) . . ?
F4 P1 F6 90.1(2) . . ?
F1 P1 F6 179.4(3) . . ?
F5A P1 F3A 179.8(5) . . ?
F1A P1 F3A 90.0(2) . . ?
F2A P1 F3A 89.9(3) . . ?
F4A P1 F3A 89.8(3) . . ?
F6A P1 F3A 89.8(2) . . ?
F3 P1 F2 90.6(2) . . ?
F4 P1 F2 178.1(3) . . ?
F1 P1 F2 89.7(2) . . ?
F6 P1 F2 90.0(2) . . ?
F3 P1 F5 178.7(3) . . ?
F4 P1 F5 90.1(2) . . ?
F1 P1 F5 89.7(2) . . ?
F6 P1 F5 89.8(2) . . ?
F2 P1 F5 88.0(3) . . ?
F23 P2 F24 92.8(2) . . ?
F23 P2 F21 92.2(2) . . ?
F24 P2 F21 91.8(2) . . ?
F22A P2 F26A 91.5(2) . . ?
F22A P2 F25A 92.0(4) . . ?
F26A P2 F25A 90.6(2) . . ?
F22A P2 F23A 90.8(2) . . ?
F26A P2 F23A 90.2(2) . . ?
F25A P2 F23A 177.1(3) . . ?
F22A P2 F21A 90.1(2) . . ?
F26A P2 F21A 178.3(3) . . ?
F25A P2 F21A 89.8(2) . . ?
F23A P2 F21A 89.3(2) . . ?
F23 P2 F26 90.4(2) . . ?
F24 P2 F26 90.3(2) . . ?
F21 P2 F26 176.5(3) . . ?
F23 P2 F22 90.6(2) . . ?
F24 P2 F22 176.3(3) . . ?
F21 P2 F22 89.5(2) . . ?
F26 P2 F22 88.2(2) . . ?
F22A P2 F24A 178.6(3) . . ?
F26A P2 F24A 89.8(2) . . ?
F25A P2 F24A 88.7(2) . . ?
F23A P2 F24A 88.5(2) . . ?
F21A P2 F24A 88.6(2) . . ?
F23 P2 F25 176.6(3) . . ?
F24 P2 F25 90.3(2) . . ?
F21 P2 F25 89.3(2) . . ?
F26 P2 F25 87.9(2) . . ?
F22 P2 F25 86.3(3) . . ?
N7 C71 C72 178.3(13) . . ?
C71 C72 H821 109.5 . . ?
C71 C72 H822 109.5 . . ?
H821 C72 H822 109.5 . . ?
C71 C72 H823 109.5 . . ?
H821 C72 H823 109.5 . . ?
H822 C72 H823 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
N2 Ru1 N1 C24 178.3(4) . . . . ?
N5 Ru1 N1 C24 2.3(4) . . . . ?
N6 Ru1 N1 C24 -76.7(4) . . . . ?
N4 Ru1 N1 C24 82.7(4) . . . . ?
N3 Ru1 N1 C24 -177.0(4) . . . . ?
N2 Ru1 N1 C5 0.1(3) . . . . ?
N5 Ru1 N1 C5 -175.9(3) . . . . ?
N6 Ru1 N1 C5 105.1(3) . . . . ?
N4 Ru1 N1 C5 -95.5(3) . . . . ?
N3 Ru1 N1 C5 4.8(6) . . . . ?
N6 Ru1 N2 C6 -91.3(3) . . . . ?
N4 Ru1 N2 C6 88.7(3) . . . . ?
N3 Ru1 N2 C6 179.5(3) . . . . ?
N1 Ru1 N2 C6 -2.3(3) . . . . ?
N6 Ru1 N2 C10 95.9(3) . . . . ?
N4 Ru1 N2 C10 -84.1(3) . . . . ?
N3 Ru1 N2 C10 6.7(3) . . . . ?
N1 Ru1 N2 C10 -175.0(3) . . . . ?
N2 Ru1 N3 C23 173.0(4) . . . . ?
N5 Ru1 N3 C23 -11.0(4) . . . . ?
N6 Ru1 N3 C23 68.0(4) . . . . ?
N4 Ru1 N3 C23 -91.3(4) . . . . ?
N1 Ru1 N3 C23 168.3(4) . . . . ?
N2 Ru1 N3 C11 -3.7(3) . . . . ?
N5 Ru1 N3 C11 172.3(3) . . . . ?
N6 Ru1 N3 C11 -108.6(3) . . . . ?
N4 Ru1 N3 C11 92.0(3) . . . . ?
N1 Ru1 N3 C11 -8.3(6) . . . . ?
N2 Ru1 N4 C55 -4.7(4) . . . . ?
N5 Ru1 N4 C55 179.1(4) . . . . ?
N6 Ru1 N4 C55 175.4(4) . . . . ?
N3 Ru1 N4 C55 -84.8(4) . . . . ?
N1 Ru1 N4 C55 74.4(4) . . . . ?
N2 Ru1 N4 C36 176.9(3) . . . . ?
N5 Ru1 N4 C36 0.7(3) . . . . ?
N6 Ru1 N4 C36 -3.0(6) . . . . ?
N3 Ru1 N4 C36 96.8(3) . . . . ?
N1 Ru1 N4 C36 -104.0(3) . . . . ?
N6 Ru1 N5 C41 -6.6(3) . . . . ?
N4 Ru1 N5 C41 174.7(3) . . . . ?
N3 Ru1 N5 C41 84.1(3) . . . . ?
N1 Ru1 N5 C41 -95.7(3) . . . . ?
N6 Ru1 N5 C37 -178.8(3) . . . . ?
N4 Ru1 N5 C37 2.6(3) . . . . ?
N3 Ru1 N5 C37 -88.1(3) . . . . ?
N1 Ru1 N5 C37 92.2(3) . . . . ?
N2 Ru1 N6 C54 7.1(4) . . . . ?
N5 Ru1 N6 C54 -176.7(4) . . . . ?
N4 Ru1 N6 C54 -173.0(4) . . . . ?
N3 Ru1 N6 C54 87.2(4) . . . . ?
N1 Ru1 N6 C54 -72.0(4) . . . . ?
N2 Ru1 N6 C42 -172.4(3) . . . . ?
N5 Ru1 N6 C42 3.7(3) . . . . ?
N4 Ru1 N6 C42 7.4(5) . . . . ?
N3 Ru1 N6 C42 -92.3(3) . . . . ?
N1 Ru1 N6 C42 108.4(3) . . . . ?
C25 O1 C1 C2 -3.0(6) . . . . ?
C25 O1 C1 C26 174.7(5) . . . . ?
O1 C1 C2 C3 2.2(7) . . . . ?
C26 C1 C2 C3 -174.9(7) . . . . ?
C1 C2 C3 C25 -0.5(6) . . . . ?
C1 C2 C3 C4 175.4(6) . . . . ?
C25 C3 C4 C5 2.5(7) . . . . ?
C2 C3 C4 C5 -173.0(6) . . . . ?
C24 N1 C5 C4 1.5(7) . . . . ?
Ru1 N1 C5 C4 179.9(4) . . . . ?
C24 N1 C5 C6 -176.5(4) . . . . ?
Ru1 N1 C5 C6 1.9(5) . . . . ?
C3 C4 C5 N1 -3.4(7) . . . . ?
C3 C4 C5 C6 174.4(4) . . . . ?
C10 N2 C6 C7 1.6(6) . . . . ?
Ru1 N2 C6 C7 -170.9(3) . . . . ?
C10 N2 C6 C5 176.3(4) . . . . ?
Ru1 N2 C6 C5 3.9(5) . . . . ?
N1 C5 C6 N2 -3.6(6) . . . . ?
C4 C5 C6 N2 178.4(4) . . . . ?
N1 C5 C6 C7 170.7(5) . . . . ?
C4 C5 C6 C7 -7.4(7) . . . . ?
N2 C6 C7 C8 0.8(7) . . . . ?
C5 C6 C7 C8 -173.1(5) . . . . ?
C6 C7 C8 C9 -2.3(8) . . . . ?
C7 C8 C9 C10 1.3(8) . . . . ?
C6 N2 C10 C9 -2.6(6) . . . . ?
Ru1 N2 C10 C9 170.0(3) . . . . ?
C6 N2 C10 C11 179.2(4) . . . . ?
Ru1 N2 C10 C11 -8.2(5) . . . . ?
C8 C9 C10 N2 1.1(7) . . . . ?
C8 C9 C10 C11 179.0(5) . . . . ?
C23 N3 C11 C12 0.3(7) . . . . ?
Ru1 N3 C11 C12 177.2(3) . . . . ?
C23 N3 C11 C10 -176.4(4) . . . . ?
Ru1 N3 C11 C10 0.5(5) . . . . ?
N2 C10 C11 N3 4.8(5) . . . . ?
C9 C10 C11 N3 -173.2(4) . . . . ?
N2 C10 C11 C12 -171.8(4) . . . . ?
C9 C10 C11 C12 10.2(7) . . . . ?
N3 C11 C12 C13 -2.4(7) . . . . ?
C10 C11 C12 C13 174.0(4) . . . . ?
C11 C12 C13 C22 2.0(7) . . . . ?
C11 C12 C13 C14 -174.4(6) . . . . ?
C22 C13 C14 C15 -0.5(6) . . . . ?
C12 C13 C14 C15 176.3(6) . . . . ?
C13 C14 C15 O2 0.7(7) . . . . ?
C13 C14 C15 C16 -176.3(6) . . . . ?
C22 O2 C15 C14 -0.7(6) . . . . ?
C22 O2 C15 C16 176.9(5) . . . . ?
C14 C15 C16 C21 168.0(8) . . . . ?
O2 C15 C16 C21 -8.9(10) . . . . ?
C14 C15 C16 C17 -13.4(11) . . . . ?
O2 C15 C16 C17 169.7(5) . . . . ?
C21 C16 C17 C18 -3.4(11) . . . . ?
C15 C16 C17 C18 177.9(6) . . . . ?
C16 C17 C18 C19 1.3(11) . . . . ?
C17 C18 C19 C20 0.6(13) . . . . ?
C18 C19 C20 C21 -0.4(16) . . . . ?
C17 C16 C21 C20 3.7(15) . . . . ?
C15 C16 C21 C20 -177.7(9) . . . . ?
C19 C20 C21 C16 -1.8(18) . . . . ?
C15 O2 C22 C23 -177.4(5) . . . . ?
C15 O2 C22 C13 0.3(6) . . . . ?
C12 C13 C22 O2 -177.4(4) . . . . ?
C14 C13 C22 O2 0.1(6) . . . . ?
C12 C13 C22 C23 0.4(8) . . . . ?
C14 C13 C22 C23 177.9(5) . . . . ?
C11 N3 C23 C22 2.1(7) . . . . ?
Ru1 N3 C23 C22 -174.3(4) . . . . ?
O2 C22 C23 N3 175.0(5) . . . . ?
C13 C22 C23 N3 -2.5(8) . . . . ?
C5 N1 C24 C25 1.3(7) . . . . ?
Ru1 N1 C24 C25 -176.8(4) . . . . ?
C1 O1 C25 C24 -175.6(5) . . . . ?
C1 O1 C25 C3 2.6(6) . . . . ?
N1 C24 C25 O1 175.9(5) . . . . ?
N1 C24 C25 C3 -2.1(8) . . . . ?
C4 C3 C25 O1 -178.2(4) . . . . ?
C2 C3 C25 O1 -1.4(6) . . . . ?
C4 C3 C25 C24 0.1(8) . . . . ?
C2 C3 C25 C24 176.9(5) . . . . ?
C2 C1 C26 C31 172.8(9) . . . . ?
O1 C1 C26 C31 -4.2(11) . . . . ?
C2 C1 C26 C27 -6.6(12) . . . . ?
O1 C1 C26 C27 176.4(6) . . . . ?
C31 C26 C27 C28 -0.3(12) . . . . ?
C1 C26 C27 C28 179.1(7) . . . . ?
C26 C27 C28 C29 1.3(14) . . . . ?
C27 C28 C29 C30 -1(2) . . . . ?
C28 C29 C30 C31 -0(3) . . . . ?
C27 C26 C31 C30 -0.8(18) . . . . ?
C1 C26 C31 C30 179.7(12) . . . . ?
C29 C30 C31 C26 1(2) . . . . ?
C56 O4 C32 C33 1.5(6) . . . . ?
C56 O4 C32 C57 -179.1(4) . . . . ?
O4 C32 C33 C34 -1.9(6) . . . . ?
C57 C32 C33 C34 178.9(5) . . . . ?
C32 C33 C34 C35 -178.0(6) . . . . ?
C32 C33 C34 C56 1.4(6) . . . . ?
C56 C34 C35 C36 -1.2(7) . . . . ?
C33 C34 C35 C36 178.2(6) . . . . ?
C34 C35 C36 N4 2.7(7) . . . . ?
C34 C35 C36 C37 -176.5(4) . . . . ?
C55 N4 C36 C35 -1.4(6) . . . . ?
Ru1 N4 C36 C35 177.2(4) . . . . ?
C55 N4 C36 C37 178.0(4) . . . . ?
Ru1 N4 C36 C37 -3.5(5) . . . . ?
C41 N5 C37 C38 -0.8(6) . . . . ?
Ru1 N5 C37 C38 171.0(3) . . . . ?
C41 N5 C37 C36 -177.0(4) . . . . ?
Ru1 N5 C37 C36 -5.2(5) . . . . ?
C35 C36 C37 N5 -175.1(4) . . . . ?
N4 C36 C37 N5 5.6(5) . . . . ?
C35 C36 C37 C38 9.1(7) . . . . ?
N4 C36 C37 C38 -170.2(4) . . . . ?
N5 C37 C38 C39 -0.4(7) . . . . ?
C36 C37 C38 C39 175.2(5) . . . . ?
C37 C38 C39 C40 0.7(8) . . . . ?
C38 C39 C40 C41 0.2(8) . . . . ?
C37 N5 C41 C40 1.8(7) . . . . ?
Ru1 N5 C41 C40 -170.0(3) . . . . ?
C37 N5 C41 C42 179.7(4) . . . . ?
Ru1 N5 C41 C42 7.9(5) . . . . ?
C39 C40 C41 N5 -1.5(7) . . . . ?
C39 C40 C41 C42 -179.0(5) . . . . ?
C54 N6 C42 C43 2.0(6) . . . . ?
Ru1 N6 C42 C43 -178.4(3) . . . . ?
C54 N6 C42 C41 179.6(4) . . . . ?
Ru1 N6 C42 C41 -0.8(4) . . . . ?
N5 C41 C42 C43 173.2(4) . . . . ?
C40 C41 C42 C43 -9.1(7) . . . . ?
N5 C41 C42 N6 -4.3(5) . . . . ?
C40 C41 C42 N6 173.3(4) . . . . ?
N6 C42 C43 C44 -1.1(7) . . . . ?
C41 C42 C43 C44 -178.4(4) . . . . ?
C42 C43 C44 C53 -0.3(7) . . . . ?
C42 C43 C44 C45 -179.0(5) . . . . ?
C43 C44 C45 C46 178.0(6) . . . . ?
C53 C44 C45 C46 -0.9(5) . . . . ?
C44 C45 C46 O3 2.2(6) . . . . ?
C44 C45 C46 C47 -175.8(6) . . . . ?
C53 O3 C46 C45 -2.7(6) . . . . ?
C53 O3 C46 C47 175.8(4) . . . . ?
C45 C46 C47 C52 170.5(7) . . . . ?
O3 C46 C47 C52 -7.5(8) . . . . ?
C45 C46 C47 C48 -4.4(10) . . . . ?
O3 C46 C47 C48 177.6(5) . . . . ?
C52 C47 C48 C49 2.9(10) . . . . ?
C46 C47 C48 C49 177.9(6) . . . . ?
C47 C48 C49 C50 -2.0(12) . . . . ?
C48 C49 C50 C51 1.8(14) . . . . ?
C49 C50 C51 C52 -2.4(16) . . . . ?
C48 C47 C52 C51 -3.6(11) . . . . ?
C46 C47 C52 C51 -178.5(7) . . . . ?
C50 C51 C52 C47 3.3(14) . . . . ?
C46 O3 C53 C44 2.1(5) . . . . ?
C46 O3 C53 C54 -178.6(4) . . . . ?
C43 C44 C53 O3 -179.9(4) . . . . ?
C45 C44 C53 O3 -0.8(5) . . . . ?
C43 C44 C53 C54 0.8(7) . . . . ?
C45 C44 C53 C54 179.9(4) . . . . ?
C42 N6 C54 C53 -1.5(6) . . . . ?
Ru1 N6 C54 C53 179.0(3) . . . . ?
O3 C53 C54 N6 -179.0(4) . . . . ?
C44 C53 C54 N6 0.2(7) . . . . ?
C36 N4 C55 C56 -1.5(7) . . . . ?
Ru1 N4 C55 C56 -179.8(3) . . . . ?
C32 O4 C56 C55 -179.7(5) . . . . ?
C32 O4 C56 C34 -0.6(6) . . . . ?
N4 C55 C56 O4 -177.8(4) . . . . ?
N4 C55 C56 C34 3.2(8) . . . . ?
C35 C34 C56 O4 179.1(4) . . . . ?
C33 C34 C56 O4 -0.5(6) . . . . ?
C35 C34 C56 C55 -1.8(8) . . . . ?
C33 C34 C56 C55 178.7(5) . . . . ?
C33 C32 C57 C62 -6.8(10) . . . . ?
O4 C32 C57 C62 174.0(5) . . . . ?
C33 C32 C57 C58 171.4(6) . . . . ?
O4 C32 C57 C58 -7.8(8) . . . . ?
C62 C57 C58 C59 -0.4(10) . . . . ?
C32 C57 C58 C59 -178.6(6) . . . . ?
C57 C58 C59 C60 -1.0(11) . . . . ?
C58 C59 C60 C61 1.5(12) . . . . ?
C59 C60 C61 C62 -0.6(11) . . . . ?
C60 C61 C62 C57 -0.8(11) . . . . ?
C58 C57 C62 C61 1.3(10) . . . . ?
C32 C57 C62 C61 179.6(6) . . . . ?

_database_code_depnum_ccdc_archive 'CCDC 995862'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_L1ZnPF6
# SG1201

# start Validation Reply Form
_vrf_CHEMW03_L1ZnPF6             
;
PROBLEM: ALERT: The ratio of given/expected molecular weight as
RESPONSE: SQUEEZE used to account for disordered solvent.  
See _refine_special_details.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-97
_audit_creation_date             21-Feb-2012

_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_moiety         
'C62 H38 N6 O4 Zn 2+ 2(F6 P -), 6(C2 H3 N), C4 H10 O'
_chemical_formula_sum            'C78 H66 F12 N12 O5 P2 Zn'
_chemical_formula_weight         1606.76
_chemical_melting_point          ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 156 0.0033 0.0016
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
H H 132 0.0000 0.0000
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
F F 24 0.0171 0.0103
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
N N 24 0.0061 0.0033
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
O O 10 0.0106 0.0060
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
P P 4 0.1023 0.0942
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
Zn Zn 2 0.2839 1.4301
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;

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

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

_cell_length_a                   14.38087(19)
_cell_length_b                   14.43680(17)
_cell_length_c                   19.8000(2)
_cell_angle_alpha                96.8363(9)
_cell_angle_beta                 107.7858(10)
_cell_angle_gamma                91.1601(10)
_cell_volume                     3879.48(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    160(1)
_cell_measurement_reflns_used    41777
_cell_measurement_theta_min      2.1170
_cell_measurement_theta_max      28.2805

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1652
_exptl_absorpt_coefficient_mu    0.445
_exptl_absorpt_correction_T_min  0.83313
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
CrysAlisPro, Version 1.171.35.19 (Agilent Technologies, 2011)
;

_exptl_special_details           
;
Solvent used: MeCN / Et2O
Cooling Device: Oxford Instruments Cryojet XL
Crystal mount: on a glass fibre
Frames collected: 756
Seconds exposure per frame: 20.0
Degrees rotation per frame: 1.0
Crystal-detector distance (mm): 55.0
Client: Janis Veliks
Sample code: JV-1-196  (SG1201)
;

_diffrn_ambient_temperature      160(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  
'Oxford Diffraction SuperNova, dual radiation diffractometer'
_diffrn_detector_area_resol_mean 10.3801
_diffrn_detector                 'Atlas CCD camera on \k goniostat'
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0

loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

_diffrn_reflns_number            75244
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_sigmaI/netI    0.0228
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.12
_diffrn_reflns_theta_max         28.34
_diffrn_measured_fraction_theta_max 0.885
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.999
_reflns_number_total             17176
_reflns_number_gt                14780
_reflns_threshold_expression     'I > 2σ(I)'

_computing_data_collection       
'CrysAlisPro, Version 1.171.35.19 (Agilent Technologies, 2011)'
_computing_cell_refinement       
'CrysAlisPro, Version 1.171.35.19 (Agilent Technologies, 2011)'
_computing_data_reduction        
'CrysAlisPro, Version 1.171.35.19 (Agilent Technologies, 2011)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL97 and PLATON (Spek, 2009)'

# 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 -0.007 -0.011 -0.008 1126 173 ' '
2 -0.000 -0.000 0.500 38 7 ' '
3 0.500 0.500 -0.000 44 8 ' '
_platon_squeeze_details          
; see _refine_pecial_details
;

_refine_special_details          
; 
The asymmetric unit contains one cation, two anions, six molecules of MeCN 
and one molecule of Et2O.  Four of the MeCN molecules and the Et2O molecule 
are significantly disordered and their sites might be only partially 
occupied.  As these molecules could not be modelled sufficiently well, 
their contribution to the diffraction data was removed by using the SQUEEZE 
procedure of the program PLATON.  When four MeCN and the Et2O molecules are omitted from the model, each unit cell contains one cavities of 1133 Å³
situated about a centre of inversion.  The electron count in the cavity was 
calculated to be approximately 188 e or 94 e per asymmetric unit.  Four 
molecules of MeCN and one Et2O molecule possess 130 e.  This may indicate 
that some of the sites are only partially occupied by these solvent 
molecules, but 9 low angle reflections are missing from the data set, 
which can lead to an underestimation of the true electron count.  For the 
purposes of the calculation of the empirical formula, formula weight, 
density, linear absorption coefficient and F(000), it was assumed that 
the total solvent in the asymmetric unit comprises six MeCN molecules (two 
are included in the model) and one Et2O molecule.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0840P)²+2.0305P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         17175
_refine_ls_number_parameters     840
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0482
_refine_ls_wR_factor_ref         0.1459
_refine_ls_wR_factor_gt          0.1406
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      1.087
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.121
_refine_diff_density_min         -0.899
_refine_diff_density_rms         0.068

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
Zn1 Zn 0.534148(15) 0.888680(14) 0.248683(10) 0.01900(7) Uani 1 1 d . . .
O1 O 0.65913(11) 1.26328(10) 0.27784(8) 0.0292(3) Uani 1 1 d . . .
O2 O 0.47173(11) 0.51309(9) 0.28074(7) 0.0287(3) Uani 1 1 d . . .
O3 O 0.89691(10) 0.80658(11) 0.21957(8) 0.0304(3) Uani 1 1 d . . .
O4 O 0.14798(10) 0.98969(10) 0.21705(7) 0.0262(3) Uani 1 1 d . . .
N1 N 0.55325(11) 1.02620(11) 0.22025(8) 0.0205(3) Uani 1 1 d . . .
N2 N 0.47262(11) 0.87144(11) 0.13803(8) 0.0200(3) Uani 1 1 d . . .
N3 N 0.48825(12) 0.73909(11) 0.22050(8) 0.0215(3) Uani 1 1 d . . .
N4 N 0.68743(12) 0.86261(11) 0.27839(8) 0.0210(3) Uani 1 1 d . . .
N5 N 0.57472(12) 0.89561(11) 0.35952(8) 0.0209(3) Uani 1 1 d . . .
N6 N 0.39864(11) 0.92085(11) 0.27552(8) 0.0204(3) Uani 1 1 d . . .
C1 C 0.60248(14) 1.09956(13) 0.26563(10) 0.0236(4) Uani 1 1 d . . .
H1 H 0.6302 1.0949 0.3151 0.028 Uiso 1 1 calc R . .
C18 C 0.46837(15) 0.58459(14) 0.24118(10) 0.0249(4) Uani 1 1 d . . .
C17 C 0.43139(16) 0.43506(14) 0.23139(11) 0.0286(4) Uani 1 1 d . . .
C2 C 0.61227(14) 1.18228(13) 0.23915(11) 0.0243(4) Uani 1 1 d . . .
C3 C 0.64718(16) 1.32698(14) 0.22871(12) 0.0309(4) Uani 1 1 d . . .
C4 C 0.59655(16) 1.28745(14) 0.16192(12) 0.0316(4) Uani 1 1 d . . .
H4 H 0.5802 1.3169 0.1197 0.038 Uiso 1 1 calc R . .
C5 C 0.57239(15) 1.19276(14) 0.16718(11) 0.0257(4) Uani 1 1 d . . .
C6 C 0.52010(15) 1.11593(14) 0.12063(10) 0.0248(4) Uani 1 1 d . . .
H6 H 0.4907 1.1195 0.0711 0.030 Uiso 1 1 calc R . .
C7 C 0.51260(14) 1.03414(13) 0.14947(10) 0.0214(4) Uani 1 1 d . . .
C8 C 0.46010(14) 0.94792(13) 0.10479(10) 0.0213(4) Uani 1 1 d . . .
C9 C 0.40074(16) 0.94328(15) 0.03419(10) 0.0284(4) Uani 1 1 d . . .
H9 H 0.3910 0.9976 0.0107 0.034 Uiso 1 1 calc R . .
C10 C 0.35638(17) 0.85793(15) -0.00085(10) 0.0318(5) Uani 1 1 d . . .
H10 H 0.3153 0.8534 -0.0490 0.038 Uiso 1 1 calc R . .
C11 C 0.37112(16) 0.77879(15) 0.03342(10) 0.0294(4) Uani 1 1 d . . .
H11 H 0.3418 0.7196 0.0091 0.035 Uiso 1 1 calc R . .
C12 C 0.43014(14) 0.78829(13) 0.10445(10) 0.0216(4) Uani 1 1 d . . .
C13 C 0.44648(14) 0.71142(13) 0.14942(10) 0.0216(4) Uani 1 1 d . . .
C14 C 0.41685(15) 0.61933(14) 0.12055(10) 0.0270(4) Uani 1 1 d . . .
H14 H 0.3906 0.6016 0.0703 0.032 Uiso 1 1 calc R . .
C15 C 0.42728(15) 0.55354(14) 0.16854(11) 0.0260(4) Uani 1 1 d . . .
C16 C 0.40481(17) 0.45600(14) 0.16374(11) 0.0307(4) Uani 1 1 d . . .
H16 H 0.3766 0.4139 0.1212 0.037 Uiso 1 1 calc R . .
C19 C 0.49982(15) 0.67644(13) 0.26671(10) 0.0248(4) Uani 1 1 d . . .
H19 H 0.5294 0.6952 0.3165 0.030 Uiso 1 1 calc R . .
C20 C 0.73791(15) 0.84522(14) 0.23229(10) 0.0248(4) Uani 1 1 d . . .
H20 H 0.7068 0.8434 0.1823 0.030 Uiso 1 1 calc R . .
C21 C 0.83579(15) 0.82992(13) 0.25850(10) 0.0246(4) Uani 1 1 d . . .
C22 C 0.98720(15) 0.79816(15) 0.26910(13) 0.0322(5) Uani 1 1 d . . .
C23 C 0.98431(16) 0.81622(16) 0.33672(12) 0.0330(5) Uani 1 1 d . . .
H23 H 1.0373 0.8155 0.3793 0.040 Uiso 1 1 calc R . .
C24 C 0.88592(15) 0.83668(14) 0.33170(11) 0.0263(4) Uani 1 1 d . . .
C25 C 0.83222(15) 0.85618(14) 0.37910(10) 0.0267(4) Uani 1 1 d . . .
H25 H 0.8626 0.8625 0.4294 0.032 Uiso 1 1 calc R . .
C26 C 0.73323(14) 0.86597(12) 0.35007(10) 0.0217(4) Uani 1 1 d . . .
C27 C 0.66622(14) 0.87570(13) 0.39423(10) 0.0221(4) Uani 1 1 d . . .
C28 C 0.69203(16) 0.85977(15) 0.46535(10) 0.0284(4) Uani 1 1 d . . .
H28 H 0.7570 0.8462 0.4902 0.034 Uiso 1 1 calc R . .
C29 C 0.62051(17) 0.86416(16) 0.49878(11) 0.0316(5) Uani 1 1 d . . .
H29 H 0.6362 0.8525 0.5471 0.038 Uiso 1 1 calc R . .
C30 C 0.52603(16) 0.88540(15) 0.46276(10) 0.0281(4) Uani 1 1 d . . .
H30 H 0.4768 0.8889 0.4857 0.034 Uiso 1 1 calc R . .
C31 C 0.50569(14) 0.90142(13) 0.39187(10) 0.0218(4) Uani 1 1 d . . .
C32 C 0.40827(14) 0.92474(12) 0.34642(10) 0.0205(4) Uani 1 1 d . . .
C33 C 0.33447(15) 0.95009(13) 0.37503(10) 0.0240(4) Uani 1 1 d . . .
H33 H 0.3433 0.9515 0.4247 0.029 Uiso 1 1 calc R . .
C34 C 0.24677(14) 0.97345(13) 0.32822(10) 0.0239(4) Uani 1 1 d . . .
C35 C 0.15443(15) 1.00223(14) 0.33354(11) 0.0280(4) Uani 1 1 d . . .
H35 H 0.1364 1.0137 0.3760 0.034 Uiso 1 1 calc R . .
C36 C 0.09768(15) 1.00987(14) 0.26604(11) 0.0267(4) Uani 1 1 d . . .
C37 C 0.23841(14) 0.96727(13) 0.25581(10) 0.0228(4) Uani 1 1 d . . .
C38 C 0.31368(14) 0.94057(13) 0.22991(10) 0.0231(4) Uani 1 1 d . . .
H38 H 0.3054 0.9362 0.1801 0.028 Uiso 1 1 calc R . .
C39 C 0.68514(17) 1.42234(15) 0.25889(14) 0.0370(5) Uani 1 1 d . . .
C40 C 0.6818(2) 1.48927(17) 0.21268(17) 0.0479(6) Uani 1 1 d . . .
H40 H 0.6572 1.4717 0.1624 0.058 Uiso 1 1 calc R . .
C41 C 0.7141(2) 1.58077(19) 0.2399(2) 0.0616(8) Uani 1 1 d . . .
H41 H 0.7116 1.6263 0.2086 0.074 Uiso 1 1 calc R . .
C42 C 0.7497(3) 1.60546(19) 0.3122(2) 0.0702(10) Uani 1 1 d . . .
H42 H 0.7723 1.6684 0.3308 0.084 Uiso 1 1 calc R . .
C43 C 0.7535(3) 1.5405(2) 0.3592(2) 0.0701(9) Uani 1 1 d . . .
H43 H 0.7778 1.5590 0.4095 0.084 Uiso 1 1 calc R . .
C44 C 0.7210(2) 1.44764(18) 0.33186(17) 0.0511(7) Uani 1 1 d . . .
H44 H 0.7237 1.4023 0.3634 0.061 Uiso 1 1 calc R . .
C45 C 0.42497(16) 0.34855(14) 0.26110(12) 0.0292(4) Uani 1 1 d . . .
C46 C 0.37369(18) 0.27013(15) 0.21516(13) 0.0352(5) Uani 1 1 d . . .
H46 H 0.3432 0.2743 0.1659 0.042 Uiso 1 1 calc R . .
C47 C 0.36764(19) 0.18659(15) 0.24179(14) 0.0392(5) Uani 1 1 d . . .
H47 H 0.3324 0.1336 0.2108 0.047 Uiso 1 1 calc R . .
C48 C 0.41274(19) 0.18001(16) 0.31357(14) 0.0394(5) Uani 1 1 d . . .
H48 H 0.4085 0.1225 0.3316 0.047 Uiso 1 1 calc R . .
C49 C 0.4638(2) 0.25704(17) 0.35894(14) 0.0418(6) Uani 1 1 d . . .
H49 H 0.4950 0.2522 0.4080 0.050 Uiso 1 1 calc R . .
C50 C 0.46985(18) 0.34162(16) 0.33307(13) 0.0367(5) Uani 1 1 d . . .
H50 H 0.5046 0.3946 0.3645 0.044 Uiso 1 1 calc R . .
C51 C 1.06436(17) 0.76998(16) 0.23853(15) 0.0399(6) Uani 1 1 d . . .
C52 C 1.0496(2) 0.76640(19) 0.16606(18) 0.0526(7) Uani 1 1 d . . .
H52 H 0.9895 0.7834 0.1352 0.063 Uiso 1 1 calc R . .
C53 C 1.1249(3) 0.7372(2) 0.1387(2) 0.0728(11) Uani 1 1 d . . .
H53 H 1.1160 0.7344 0.0889 0.087 Uiso 1 1 calc R . .
C54 C 1.2121(3) 0.7123(2) 0.1842(3) 0.0787(13) Uani 1 1 d . . .
H54 H 1.2626 0.6917 0.1653 0.094 Uiso 1 1 calc R . .
C55 C 1.2260(2) 0.7171(2) 0.2550(3) 0.0744(12) Uani 1 1 d . . .
H55 H 1.2865 0.7004 0.2856 0.089 Uiso 1 1 calc R . .
C56 C 1.15372(19) 0.74591(18) 0.2837(2) 0.0536(7) Uani 1 1 d . . .
H56 H 1.1644 0.7494 0.3337 0.064 Uiso 1 1 calc R . .
C57 C -0.00477(15) 1.02882(14) 0.23649(11) 0.0284(4) Uani 1 1 d . . .
C58 C -0.05317(17) 1.01165(17) 0.16328(12) 0.0348(5) Uani 1 1 d . . .
H58 H -0.0180 0.9912 0.1313 0.042 Uiso 1 1 calc R . .
C59 C -0.15237(17) 1.02416(18) 0.13685(13) 0.0393(5) Uani 1 1 d . . .
H59 H -0.1850 1.0122 0.0868 0.047 Uiso 1 1 calc R . .
C60 C -0.20398(17) 1.05409(17) 0.18332(13) 0.0383(5) Uani 1 1 d . . .
H60 H -0.2722 1.0619 0.1653 0.046 Uiso 1 1 calc R . .
C61 C -0.15604(17) 1.07269(18) 0.25616(13) 0.0386(5) Uani 1 1 d . . .
H61 H -0.1913 1.0945 0.2878 0.046 Uiso 1 1 calc R . .
C62 C -0.05722(17) 1.05969(17) 0.28295(12) 0.0347(5) Uani 1 1 d . . .
H62 H -0.0249 1.0717 0.3330 0.042 Uiso 1 1 calc R . .
P1 P 0.68329(6) 0.76387(6) 0.02000(3) 0.05044(19) Uani 1 1 d . . .
F1 F 0.68730(15) 0.82318(17) -0.04330(9) 0.0741(6) Uani 1 1 d . . .
F2 F 0.63624(14) 0.84942(12) 0.05314(8) 0.0598(5) Uani 1 1 d . . .
F3 F 0.78931(15) 0.80525(16) 0.06554(10) 0.0762(6) Uani 1 1 d . . .
F4 F 0.73019(18) 0.67942(17) -0.01454(10) 0.0939(8) Uani 1 1 d . . .
F5 F 0.57671(15) 0.72332(15) -0.02669(11) 0.0787(6) Uani 1 1 d . . .
F6 F 0.68008(17) 0.70785(13) 0.08379(10) 0.0755(6) Uani 1 1 d . . .
P2 P 0.75034(6) 0.16694(6) 0.47921(3) 0.05027(19) Uani 1 1 d . . .
F7 F 0.65010(12) 0.10496(13) 0.44683(9) 0.0571(4) Uani 1 1 d . . .
F8 F 0.78643(13) 0.12190(17) 0.41495(9) 0.0717(6) Uani 1 1 d . . .
F9 F 0.79523(14) 0.08628(15) 0.52504(10) 0.0703(5) Uani 1 1 d . . .
F10 F 0.70936(19) 0.21134(14) 0.54262(10) 0.0805(6) Uani 1 1 d . . .
F11 F 0.70363(18) 0.24688(16) 0.43363(11) 0.0831(6) Uani 1 1 d . . .
F12 F 0.84879(18) 0.2299(2) 0.51328(10) 0.1026(9) Uani 1 1 d . . .
N11 N 0.2499(4) 0.5603(3) -0.0462(2) 0.1215(17) Uani 1 1 d . . .
C71 C 0.1241(3) 0.4258(2) -0.1124(2) 0.0777(11) Uani 1 1 d . . .
H711 H 0.0968 0.4356 -0.1627 0.117 Uiso 1 1 calc R . .
H712 H 0.0715 0.4238 -0.0907 0.117 Uiso 1 1 calc R . .
H713 H 0.1563 0.3665 -0.1097 0.117 Uiso 1 1 calc R . .
C72 C 0.1940(3) 0.5008(3) -0.0748(2) 0.0766(11) Uani 1 1 d . . .
N12 N 1.0726(3) 0.2087(3) 0.45385(19) 0.1051(13) Uani 1 1 d . . .
C73 C 0.9310(3) 0.3066(3) 0.3947(2) 0.0720(10) Uani 1 1 d . . .
H731 H 0.9398 0.3238 0.3505 0.108 Uiso 1 1 calc R . .
H732 H 0.9292 0.3633 0.4266 0.108 Uiso 1 1 calc R . .
H733 H 0.8695 0.2688 0.3832 0.108 Uiso 1 1 calc R . .
C74 C 1.0105(3) 0.2539(3) 0.42911(19) 0.0743(10) 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
Zn1 N2 2.0790(15) . ?
Zn1 N5 2.0808(15) . ?
Zn1 N4 2.1542(16) . ?
Zn1 N1 2.1616(15) . ?
Zn1 N3 2.2003(16) . ?
Zn1 N6 2.2151(16) . ?
O1 C2 1.359(2) . ?
O1 C3 1.392(2) . ?
O2 C18 1.361(2) . ?
O2 C17 1.388(2) . ?
O3 C21 1.358(2) . ?
O3 C22 1.385(3) . ?
O4 C37 1.361(2) . ?
O4 C36 1.385(2) . ?
N1 C1 1.336(3) . ?
N1 C7 1.364(2) . ?
N2 C12 1.337(2) . ?
N2 C8 1.339(2) . ?
N3 C19 1.339(2) . ?
N3 C13 1.357(2) . ?
N4 C20 1.334(2) . ?
N4 C26 1.364(2) . ?
N5 C31 1.335(2) . ?
N5 C27 1.340(2) . ?
N6 C38 1.338(2) . ?
N6 C32 1.362(2) . ?
C1 C2 1.381(3) . ?
C1 H1 0.9500 . ?
C18 C19 1.376(3) . ?
C18 C15 1.391(3) . ?
C17 C16 1.349(3) . ?
C17 C45 1.455(3) . ?
C2 C5 1.392(3) . ?
C3 C4 1.349(3) . ?
C3 C39 1.458(3) . ?
C4 C5 1.427(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.395(3) . ?
C6 C7 1.387(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.481(3) . ?
C8 C9 1.391(3) . ?
C9 C10 1.379(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.385(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.392(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.482(3) . ?
C13 C14 1.387(3) . ?
C14 C15 1.400(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.424(3) . ?
C16 H16 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.376(3) . ?
C20 H20 0.9500 . ?
C21 C24 1.398(3) . ?
C22 C23 1.347(3) . ?
C22 C51 1.461(3) . ?
C23 C24 1.427(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.395(3) . ?
C25 C26 1.380(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.485(3) . ?
C27 C28 1.391(3) . ?
C28 C29 1.381(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.388(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.392(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.486(3) . ?
C32 C33 1.384(3) . ?
C33 C34 1.393(3) . ?
C33 H33 0.9500 . ?
C34 C37 1.394(3) . ?
C34 C35 1.430(3) . ?
C35 C36 1.355(3) . ?
C35 H35 0.9500 . ?
C36 C57 1.455(3) . ?
C37 C38 1.376(3) . ?
C38 H38 0.9500 . ?
C39 C44 1.378(4) . ?
C39 C40 1.400(4) . ?
C40 C41 1.380(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.365(5) . ?
C41 H41 0.9500 . ?
C42 C43 1.388(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.399(4) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C50 1.390(3) . ?
C45 C46 1.401(3) . ?
C46 C47 1.384(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.386(4) . ?
C47 H47 0.9500 . ?
C48 C49 1.382(4) . ?
C48 H48 0.9500 . ?
C49 C50 1.390(3) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 C52 1.379(4) . ?
C51 C56 1.400(4) . ?
C52 C53 1.402(4) . ?
C52 H52 0.9500 . ?
C53 C54 1.385(6) . ?
C53 H53 0.9500 . ?
C54 C55 1.348(6) . ?
C54 H54 0.9500 . ?
C55 C56 1.378(4) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 C58 1.392(3) . ?
C57 C62 1.398(3) . ?
C58 C59 1.385(3) . ?
C58 H58 0.9500 . ?
C59 C60 1.385(3) . ?
C59 H59 0.9500 . ?
C60 C61 1.386(3) . ?
C60 H60 0.9500 . ?
C61 C62 1.382(3) . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?
P1 F3 1.578(2) . ?
P1 F5 1.586(2) . ?
P1 F4 1.5892(19) . ?
P1 F2 1.5894(17) . ?
P1 F6 1.590(2) . ?
P1 F1 1.614(2) . ?
P2 F12 1.582(2) . ?
P2 F11 1.583(2) . ?
P2 F9 1.587(2) . ?
P2 F8 1.591(2) . ?
P2 F7 1.5926(18) . ?
P2 F10 1.616(2) . ?
N11 C72 1.133(5) . ?
C71 C72 1.430(5) . ?
C71 H711 0.9800 . ?
C71 H712 0.9800 . ?
C71 H713 0.9800 . ?
N12 C74 1.138(5) . ?
C73 C74 1.426(5) . ?
C73 H731 0.9800 . ?
C73 H732 0.9800 . ?
C73 H733 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
N2 Zn1 N5 170.77(6) . . ?
N2 Zn1 N4 110.76(6) . . ?
N5 Zn1 N4 76.48(6) . . ?
N2 Zn1 N1 76.28(6) . . ?
N5 Zn1 N1 109.43(6) . . ?
N4 Zn1 N1 94.85(6) . . ?
N2 Zn1 N3 75.70(6) . . ?
N5 Zn1 N3 98.62(6) . . ?
N4 Zn1 N3 93.13(6) . . ?
N1 Zn1 N3 151.90(6) . . ?
N2 Zn1 N6 97.25(6) . . ?
N5 Zn1 N6 75.45(6) . . ?
N4 Zn1 N6 151.92(6) . . ?
N1 Zn1 N6 93.72(6) . . ?
N3 Zn1 N6 91.76(6) . . ?
C2 O1 C3 105.26(16) . . ?
C18 O2 C17 105.24(15) . . ?
C21 O3 C22 105.67(16) . . ?
C37 O4 C36 105.63(15) . . ?
C1 N1 C7 120.07(16) . . ?
C1 N1 Zn1 125.14(12) . . ?
C7 N1 Zn1 114.77(12) . . ?
C12 N2 C8 121.46(16) . . ?
C12 N2 Zn1 119.05(12) . . ?
C8 N2 Zn1 118.20(12) . . ?
C19 N3 C13 119.86(16) . . ?
C19 N3 Zn1 125.62(13) . . ?
C13 N3 Zn1 114.51(12) . . ?
C20 N4 C26 119.99(16) . . ?
C20 N4 Zn1 124.67(13) . . ?
C26 N4 Zn1 115.33(12) . . ?
C31 N5 C27 121.41(16) . . ?
C31 N5 Zn1 119.26(13) . . ?
C27 N5 Zn1 118.02(12) . . ?
C38 N6 C32 119.60(16) . . ?
C38 N6 Zn1 126.15(12) . . ?
C32 N6 Zn1 114.16(12) . . ?
N1 C1 C2 118.71(17) . . ?
N1 C1 H1 120.6 . . ?
C2 C1 H1 120.6 . . ?
O2 C18 C19 126.71(18) . . ?
O2 C18 C15 110.94(17) . . ?
C19 C18 C15 122.35(18) . . ?
C16 C17 O2 111.59(17) . . ?
C16 C17 C45 132.59(19) . . ?
O2 C17 C45 115.81(18) . . ?
O1 C2 C1 126.21(18) . . ?
O1 C2 C5 110.98(17) . . ?
C1 C2 C5 122.80(18) . . ?
C4 C3 O1 111.59(18) . . ?
C4 C3 C39 132.8(2) . . ?
O1 C3 C39 115.5(2) . . ?
C3 C4 C5 106.47(19) . . ?
C3 C4 H4 126.8 . . ?
C5 C4 H4 126.8 . . ?
C2 C5 C6 117.82(18) . . ?
C2 C5 C4 105.70(18) . . ?
C6 C5 C4 136.46(19) . . ?
C7 C6 C5 117.41(17) . . ?
C7 C6 H6 121.3 . . ?
C5 C6 H6 121.3 . . ?
N1 C7 C6 123.18(18) . . ?
N1 C7 C8 114.85(16) . . ?
C6 C7 C8 121.97(17) . . ?
N2 C8 C9 120.62(18) . . ?
N2 C8 C7 114.59(16) . . ?
C9 C8 C7 124.78(17) . . ?
C10 C9 C8 118.37(18) . . ?
C10 C9 H9 120.8 . . ?
C8 C9 H9 120.8 . . ?
C9 C10 C11 120.70(18) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C10 C11 C12 118.17(19) . . ?
C10 C11 H11 120.9 . . ?
C12 C11 H11 120.9 . . ?
N2 C12 C11 120.67(17) . . ?
N2 C12 C13 115.13(16) . . ?
C11 C12 C13 124.11(17) . . ?
N3 C13 C14 123.33(17) . . ?
N3 C13 C12 114.73(16) . . ?
C14 C13 C12 121.88(17) . . ?
C13 C14 C15 117.19(17) . . ?
C13 C14 H14 121.4 . . ?
C15 C14 H14 121.4 . . ?
C18 C15 C14 117.98(18) . . ?
C18 C15 C16 105.63(18) . . ?
C14 C15 C16 136.38(19) . . ?
C17 C16 C15 106.59(18) . . ?
C17 C16 H16 126.7 . . ?
C15 C16 H16 126.7 . . ?
N3 C19 C18 119.23(17) . . ?
N3 C19 H19 120.4 . . ?
C18 C19 H19 120.4 . . ?
N4 C20 C21 118.75(17) . . ?
N4 C20 H20 120.6 . . ?
C21 C20 H20 120.6 . . ?
O3 C21 C20 126.75(18) . . ?
O3 C21 C24 110.51(17) . . ?
C20 C21 C24 122.74(18) . . ?
C23 C22 O3 111.73(19) . . ?
C23 C22 C51 133.2(2) . . ?
O3 C22 C51 115.0(2) . . ?
C22 C23 C24 106.43(19) . . ?
C22 C23 H23 126.8 . . ?
C24 C23 H23 126.8 . . ?
C25 C24 C21 117.62(18) . . ?
C25 C24 C23 136.7(2) . . ?
C21 C24 C23 105.65(18) . . ?
C26 C25 C24 117.40(18) . . ?
C26 C25 H25 121.3 . . ?
C24 C25 H25 121.3 . . ?
N4 C26 C25 123.35(18) . . ?
N4 C26 C27 114.03(16) . . ?
C25 C26 C27 122.53(17) . . ?
N5 C27 C28 120.77(18) . . ?
N5 C27 C26 115.22(16) . . ?
C28 C27 C26 123.89(18) . . ?
C29 C28 C27 118.10(19) . . ?
C29 C28 H28 120.9 . . ?
C27 C28 H28 121.0 . . ?
C28 C29 C30 120.92(18) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 H29 119.5 . . ?
C29 C30 C31 117.83(19) . . ?
C29 C30 H30 121.1 . . ?
C31 C30 H30 121.1 . . ?
N5 C31 C30 120.96(18) . . ?
N5 C31 C32 114.95(16) . . ?
C30 C31 C32 124.09(18) . . ?
N6 C32 C33 123.31(17) . . ?
N6 C32 C31 114.82(16) . . ?
C33 C32 C31 121.86(16) . . ?
C32 C33 C34 117.46(17) . . ?
C32 C33 H33 121.3 . . ?
C34 C33 H33 121.3 . . ?
C33 C34 C37 117.95(18) . . ?
C33 C34 C35 136.43(18) . . ?
C37 C34 C35 105.59(17) . . ?
C36 C35 C34 106.41(18) . . ?
C36 C35 H35 126.8 . . ?
C34 C35 H35 126.8 . . ?
C35 C36 O4 111.48(17) . . ?
C35 C36 C57 132.28(19) . . ?
O4 C36 C57 116.11(17) . . ?
O4 C37 C38 126.80(17) . . ?
O4 C37 C34 110.87(17) . . ?
C38 C37 C34 122.32(18) . . ?
N6 C38 C37 119.32(17) . . ?
N6 C38 H38 120.3 . . ?
C37 C38 H38 120.3 . . ?
C44 C39 C40 120.0(2) . . ?
C44 C39 C3 120.9(2) . . ?
C40 C39 C3 119.0(2) . . ?
C41 C40 C39 120.2(3) . . ?
C41 C40 H40 119.9 . . ?
C39 C40 H40 119.9 . . ?
C42 C41 C40 119.5(3) . . ?
C42 C41 H41 120.2 . . ?
C40 C41 H41 120.2 . . ?
C41 C42 C43 121.4(3) . . ?
C41 C42 H42 119.3 . . ?
C43 C42 H42 119.3 . . ?
C42 C43 C44 119.3(3) . . ?
C42 C43 H43 120.4 . . ?
C44 C43 H43 120.4 . . ?
C39 C44 C43 119.5(3) . . ?
C39 C44 H44 120.2 . . ?
C43 C44 H44 120.2 . . ?
C50 C45 C46 119.7(2) . . ?
C50 C45 C17 121.7(2) . . ?
C46 C45 C17 118.6(2) . . ?
C47 C46 C45 119.8(2) . . ?
C47 C46 H46 120.1 . . ?
C45 C46 H46 120.1 . . ?
C46 C47 C48 120.3(2) . . ?
C46 C47 H47 119.9 . . ?
C48 C47 H47 119.9 . . ?
C49 C48 C47 120.1(2) . . ?
C49 C48 H48 120.0 . . ?
C47 C48 H48 120.0 . . ?
C48 C49 C50 120.3(2) . . ?
C48 C49 H49 119.8 . . ?
C50 C49 H49 119.8 . . ?
C45 C50 C49 119.9(2) . . ?
C45 C50 H50 120.1 . . ?
C49 C50 H50 120.1 . . ?
C52 C51 C56 120.1(2) . . ?
C52 C51 C22 120.7(2) . . ?
C56 C51 C22 119.2(3) . . ?
C51 C52 C53 118.9(3) . . ?
C51 C52 H52 120.6 . . ?
C53 C52 H52 120.6 . . ?
C54 C53 C52 120.0(4) . . ?
C54 C53 H53 120.0 . . ?
C52 C53 H53 120.0 . . ?
C55 C54 C53 120.6(3) . . ?
C55 C54 H54 119.7 . . ?
C53 C54 H54 119.7 . . ?
C54 C55 C56 120.9(4) . . ?
C54 C55 H55 119.6 . . ?
C56 C55 H55 119.6 . . ?
C55 C56 C51 119.5(4) . . ?
C55 C56 H56 120.2 . . ?
C51 C56 H56 120.2 . . ?
C58 C57 C62 119.3(2) . . ?
C58 C57 C36 121.41(19) . . ?
C62 C57 C36 119.23(19) . . ?
C59 C58 C57 120.4(2) . . ?
C59 C58 H58 119.8 . . ?
C57 C58 H58 119.8 . . ?
C58 C59 C60 120.0(2) . . ?
C58 C59 H59 120.0 . . ?
C60 C59 H59 120.0 . . ?
C59 C60 C61 120.0(2) . . ?
C59 C60 H60 120.0 . . ?
C61 C60 H60 120.0 . . ?
C62 C61 C60 120.3(2) . . ?
C62 C61 H61 119.8 . . ?
C60 C61 H61 119.8 . . ?
C61 C62 C57 120.1(2) . . ?
C61 C62 H62 120.0 . . ?
C57 C62 H62 120.0 . . ?
F3 P1 F5 179.10(14) . . ?
F3 P1 F4 89.44(12) . . ?
F5 P1 F4 90.66(12) . . ?
F3 P1 F2 90.69(11) . . ?
F5 P1 F2 89.19(11) . . ?
F4 P1 F2 178.81(13) . . ?
F3 P1 F6 89.26(12) . . ?
F5 P1 F6 91.63(13) . . ?
F4 P1 F6 91.17(13) . . ?
F2 P1 F6 90.02(10) . . ?
F3 P1 F1 89.84(12) . . ?
F5 P1 F1 89.27(12) . . ?
F4 P1 F1 90.00(13) . . ?
F2 P1 F1 88.81(10) . . ?
F6 P1 F1 178.52(12) . . ?
F12 P2 F11 89.95(13) . . ?
F12 P2 F9 90.94(12) . . ?
F11 P2 F9 178.93(12) . . ?
F12 P2 F8 91.64(13) . . ?
F11 P2 F8 89.65(12) . . ?
F9 P2 F8 90.93(12) . . ?
F12 P2 F7 178.27(14) . . ?
F11 P2 F7 90.03(11) . . ?
F9 P2 F7 89.07(10) . . ?
F8 P2 F7 90.09(10) . . ?
F12 P2 F10 90.48(14) . . ?
F11 P2 F10 89.63(13) . . ?
F9 P2 F10 89.77(11) . . ?
F8 P2 F10 177.76(12) . . ?
F7 P2 F10 87.80(11) . . ?
C72 C71 H711 109.5 . . ?
C72 C71 H712 109.5 . . ?
H711 C71 H712 109.5 . . ?
C72 C71 H713 109.5 . . ?
H711 C71 H713 109.5 . . ?
H712 C71 H713 109.5 . . ?
N11 C72 C71 178.6(5) . . ?
C74 C73 H731 109.5 . . ?
C74 C73 H732 109.5 . . ?
H731 C73 H732 109.5 . . ?
C74 C73 H733 109.5 . . ?
H731 C73 H733 109.5 . . ?
H732 C73 H733 109.5 . . ?
N12 C74 C73 176.8(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
N2 Zn1 N1 C1 -174.36(16) . . . . ?
N5 Zn1 N1 C1 13.21(17) . . . . ?
N4 Zn1 N1 C1 -64.15(16) . . . . ?
N3 Zn1 N1 C1 -170.12(14) . . . . ?
N6 Zn1 N1 C1 89.08(16) . . . . ?
N2 Zn1 N1 C7 3.85(12) . . . . ?
N5 Zn1 N1 C7 -168.58(12) . . . . ?
N4 Zn1 N1 C7 114.06(13) . . . . ?
N3 Zn1 N1 C7 8.1(2) . . . . ?
N6 Zn1 N1 C7 -92.71(13) . . . . ?
N4 Zn1 N2 C12 93.15(14) . . . . ?
N1 Zn1 N2 C12 -176.82(15) . . . . ?
N3 Zn1 N2 C12 5.24(14) . . . . ?
N6 Zn1 N2 C12 -84.74(14) . . . . ?
N4 Zn1 N2 C8 -99.64(14) . . . . ?
N1 Zn1 N2 C8 -9.61(13) . . . . ?
N3 Zn1 N2 C8 172.45(15) . . . . ?
N6 Zn1 N2 C8 82.47(14) . . . . ?
N2 Zn1 N3 C19 179.70(17) . . . . ?
N5 Zn1 N3 C19 -7.73(17) . . . . ?
N4 Zn1 N3 C19 69.06(16) . . . . ?
N1 Zn1 N3 C19 175.45(15) . . . . ?
N6 Zn1 N3 C19 -83.27(16) . . . . ?
N2 Zn1 N3 C13 0.79(13) . . . . ?
N5 Zn1 N3 C13 173.36(13) . . . . ?
N4 Zn1 N3 C13 -109.85(13) . . . . ?
N1 Zn1 N3 C13 -3.5(2) . . . . ?
N6 Zn1 N3 C13 97.81(13) . . . . ?
N2 Zn1 N4 C20 5.04(17) . . . . ?
N5 Zn1 N4 C20 179.05(16) . . . . ?
N1 Zn1 N4 C20 -72.11(16) . . . . ?
N3 Zn1 N4 C20 80.93(16) . . . . ?
N6 Zn1 N4 C20 -179.41(14) . . . . ?
N2 Zn1 N4 C26 -175.78(12) . . . . ?
N5 Zn1 N4 C26 -1.77(12) . . . . ?
N1 Zn1 N4 C26 107.07(13) . . . . ?
N3 Zn1 N4 C26 -99.90(13) . . . . ?
N6 Zn1 N4 C26 -0.2(2) . . . . ?
N4 Zn1 N5 C31 -171.63(15) . . . . ?
N1 Zn1 N5 C31 97.95(14) . . . . ?
N3 Zn1 N5 C31 -80.47(14) . . . . ?
N6 Zn1 N5 C31 9.12(13) . . . . ?
N4 Zn1 N5 C27 -4.52(13) . . . . ?
N1 Zn1 N5 C27 -94.94(14) . . . . ?
N3 Zn1 N5 C27 86.64(14) . . . . ?
N6 Zn1 N5 C27 176.23(15) . . . . ?
N2 Zn1 N6 C38 -11.88(16) . . . . ?
N5 Zn1 N6 C38 173.86(16) . . . . ?
N4 Zn1 N6 C38 172.32(14) . . . . ?
N1 Zn1 N6 C38 64.75(16) . . . . ?
N3 Zn1 N6 C38 -87.68(15) . . . . ?
N2 Zn1 N6 C32 171.69(12) . . . . ?
N5 Zn1 N6 C32 -2.57(12) . . . . ?
N4 Zn1 N6 C32 -4.1(2) . . . . ?
N1 Zn1 N6 C32 -111.69(13) . . . . ?
N3 Zn1 N6 C32 95.88(13) . . . . ?
C7 N1 C1 C2 -0.9(3) . . . . ?
Zn1 N1 C1 C2 177.19(13) . . . . ?
C17 O2 C18 C19 179.6(2) . . . . ?
C17 O2 C18 C15 -0.1(2) . . . . ?
C18 O2 C17 C16 0.7(2) . . . . ?
C18 O2 C17 C45 -178.86(18) . . . . ?
C3 O1 C2 C1 -178.30(19) . . . . ?
C3 O1 C2 C5 0.8(2) . . . . ?
N1 C1 C2 O1 179.44(18) . . . . ?
N1 C1 C2 C5 0.5(3) . . . . ?
C2 O1 C3 C4 -1.0(2) . . . . ?
C2 O1 C3 C39 175.36(18) . . . . ?
O1 C3 C4 C5 0.8(2) . . . . ?
C39 C3 C4 C5 -174.7(2) . . . . ?
O1 C2 C5 C6 -178.75(17) . . . . ?
C1 C2 C5 C6 0.4(3) . . . . ?
O1 C2 C5 C4 -0.3(2) . . . . ?
C1 C2 C5 C4 178.83(19) . . . . ?
C3 C4 C5 C2 -0.3(2) . . . . ?
C3 C4 C5 C6 177.7(2) . . . . ?
C2 C5 C6 C7 -0.7(3) . . . . ?
C4 C5 C6 C7 -178.6(2) . . . . ?
C1 N1 C7 C6 0.6(3) . . . . ?
Zn1 N1 C7 C6 -177.73(15) . . . . ?
C1 N1 C7 C8 179.94(16) . . . . ?
Zn1 N1 C7 C8 1.6(2) . . . . ?
C5 C6 C7 N1 0.3(3) . . . . ?
C5 C6 C7 C8 -179.04(17) . . . . ?
C12 N2 C8 C9 1.1(3) . . . . ?
Zn1 N2 C8 C9 -165.78(15) . . . . ?
C12 N2 C8 C7 -179.71(16) . . . . ?
Zn1 N2 C8 C7 13.4(2) . . . . ?
N1 C7 C8 N2 -9.6(2) . . . . ?
C6 C7 C8 N2 169.79(17) . . . . ?
N1 C7 C8 C9 169.57(18) . . . . ?
C6 C7 C8 C9 -11.1(3) . . . . ?
N2 C8 C9 C10 -0.9(3) . . . . ?
C7 C8 C9 C10 -179.99(19) . . . . ?
C8 C9 C10 C11 -0.3(3) . . . . ?
C9 C10 C11 C12 1.3(3) . . . . ?
C8 N2 C12 C11 -0.1(3) . . . . ?
Zn1 N2 C12 C11 166.70(15) . . . . ?
C8 N2 C12 C13 -176.80(16) . . . . ?
Zn1 N2 C12 C13 -10.0(2) . . . . ?
C10 C11 C12 N2 -1.1(3) . . . . ?
C10 C11 C12 C13 175.29(19) . . . . ?
C19 N3 C13 C14 -2.1(3) . . . . ?
Zn1 N3 C13 C14 176.91(16) . . . . ?
C19 N3 C13 C12 175.09(17) . . . . ?
Zn1 N3 C13 C12 -5.9(2) . . . . ?
N2 C12 C13 N3 10.3(2) . . . . ?
C11 C12 C13 N3 -166.26(19) . . . . ?
N2 C12 C13 C14 -172.44(18) . . . . ?
C11 C12 C13 C14 11.0(3) . . . . ?
N3 C13 C14 C15 3.0(3) . . . . ?
C12 C13 C14 C15 -174.00(18) . . . . ?
O2 C18 C15 C14 178.79(18) . . . . ?
C19 C18 C15 C14 -0.9(3) . . . . ?
O2 C18 C15 C16 -0.5(2) . . . . ?
C19 C18 C15 C16 179.8(2) . . . . ?
C13 C14 C15 C18 -1.4(3) . . . . ?
C13 C14 C15 C16 177.6(2) . . . . ?
O2 C17 C16 C15 -1.0(3) . . . . ?
C45 C17 C16 C15 178.5(2) . . . . ?
C18 C15 C16 C17 0.9(2) . . . . ?
C14 C15 C16 C17 -178.2(2) . . . . ?
C13 N3 C19 C18 -0.4(3) . . . . ?
Zn1 N3 C19 C18 -179.27(14) . . . . ?
O2 C18 C19 N3 -177.78(18) . . . . ?
C15 C18 C19 N3 1.9(3) . . . . ?
C26 N4 C20 C21 0.7(3) . . . . ?
Zn1 N4 C20 C21 179.87(14) . . . . ?
C22 O3 C21 C20 -179.6(2) . . . . ?
C22 O3 C21 C24 0.2(2) . . . . ?
N4 C20 C21 O3 176.32(18) . . . . ?
N4 C20 C21 C24 -3.5(3) . . . . ?
C21 O3 C22 C23 -0.6(2) . . . . ?
C21 O3 C22 C51 178.03(18) . . . . ?
O3 C22 C23 C24 0.8(2) . . . . ?
C51 C22 C23 C24 -177.6(2) . . . . ?
O3 C21 C24 C25 -177.24(17) . . . . ?
C20 C21 C24 C25 2.6(3) . . . . ?
O3 C21 C24 C23 0.2(2) . . . . ?
C20 C21 C24 C23 -179.92(19) . . . . ?
C22 C23 C24 C25 176.1(2) . . . . ?
C22 C23 C24 C21 -0.6(2) . . . . ?
C21 C24 C25 C26 0.9(3) . . . . ?
C23 C24 C25 C26 -175.5(2) . . . . ?
C20 N4 C26 C25 2.9(3) . . . . ?
Zn1 N4 C26 C25 -176.30(15) . . . . ?
C20 N4 C26 C27 -173.74(16) . . . . ?
Zn1 N4 C26 C27 7.0(2) . . . . ?
C24 C25 C26 N4 -3.7(3) . . . . ?
C24 C25 C26 C27 172.68(17) . . . . ?
C31 N5 C27 C28 0.4(3) . . . . ?
Zn1 N5 C27 C28 -166.38(15) . . . . ?
C31 N5 C27 C26 176.46(16) . . . . ?
Zn1 N5 C27 C26 9.6(2) . . . . ?
N4 C26 C27 N5 -10.9(2) . . . . ?
C25 C26 C27 N5 172.44(17) . . . . ?
N4 C26 C27 C28 165.02(18) . . . . ?
C25 C26 C27 C28 -11.7(3) . . . . ?
N5 C27 C28 C29 0.6(3) . . . . ?
C26 C27 C28 C29 -175.04(19) . . . . ?
C27 C28 C29 C30 -1.0(3) . . . . ?
C28 C29 C30 C31 0.4(3) . . . . ?
C27 N5 C31 C30 -1.1(3) . . . . ?
Zn1 N5 C31 C30 165.58(15) . . . . ?
C27 N5 C31 C32 179.55(16) . . . . ?
Zn1 N5 C31 C32 -13.8(2) . . . . ?
C29 C30 C31 N5 0.6(3) . . . . ?
C29 C30 C31 C32 179.94(18) . . . . ?
C38 N6 C32 C33 -1.3(3) . . . . ?
Zn1 N6 C32 C33 175.42(14) . . . . ?
C38 N6 C32 C31 179.96(16) . . . . ?
Zn1 N6 C32 C31 -3.35(19) . . . . ?
N5 C31 C32 N6 10.9(2) . . . . ?
C30 C31 C32 N6 -168.46(18) . . . . ?
N5 C31 C32 C33 -167.91(17) . . . . ?
C30 C31 C32 C33 12.8(3) . . . . ?
N6 C32 C33 C34 -0.6(3) . . . . ?
C31 C32 C33 C34 178.04(17) . . . . ?
C32 C33 C34 C37 1.7(3) . . . . ?
C32 C33 C34 C35 179.7(2) . . . . ?
C33 C34 C35 C36 -177.2(2) . . . . ?
C37 C34 C35 C36 0.9(2) . . . . ?
C34 C35 C36 O4 -1.2(2) . . . . ?
C34 C35 C36 C57 174.2(2) . . . . ?
C37 O4 C36 C35 1.1(2) . . . . ?
C37 O4 C36 C57 -175.19(17) . . . . ?
C36 O4 C37 C38 178.81(19) . . . . ?
C36 O4 C37 C34 -0.4(2) . . . . ?
C33 C34 C37 O4 178.27(17) . . . . ?
C35 C34 C37 O4 -0.3(2) . . . . ?
C33 C34 C37 C38 -1.0(3) . . . . ?
C35 C34 C37 C38 -179.57(18) . . . . ?
C32 N6 C38 C37 2.0(3) . . . . ?
Zn1 N6 C38 C37 -174.26(13) . . . . ?
O4 C37 C38 N6 179.95(17) . . . . ?
C34 C37 C38 N6 -0.9(3) . . . . ?
C4 C3 C39 C44 169.2(3) . . . . ?
O1 C3 C39 C44 -6.2(3) . . . . ?
C4 C3 C39 C40 -8.7(4) . . . . ?
O1 C3 C39 C40 175.9(2) . . . . ?
C44 C39 C40 C41 -0.2(4) . . . . ?
C3 C39 C40 C41 177.7(2) . . . . ?
C39 C40 C41 C42 0.3(5) . . . . ?
C40 C41 C42 C43 -0.5(5) . . . . ?
C41 C42 C43 C44 0.6(6) . . . . ?
C40 C39 C44 C43 0.4(4) . . . . ?
C3 C39 C44 C43 -177.5(3) . . . . ?
C42 C43 C44 C39 -0.6(5) . . . . ?
C16 C17 C45 C50 171.1(2) . . . . ?
O2 C17 C45 C50 -9.5(3) . . . . ?
C16 C17 C45 C46 -7.6(4) . . . . ?
O2 C17 C45 C46 171.85(19) . . . . ?
C50 C45 C46 C47 0.3(3) . . . . ?
C17 C45 C46 C47 179.1(2) . . . . ?
C45 C46 C47 C48 -0.5(4) . . . . ?
C46 C47 C48 C49 0.2(4) . . . . ?
C47 C48 C49 C50 0.4(4) . . . . ?
C46 C45 C50 C49 0.2(4) . . . . ?
C17 C45 C50 C49 -178.5(2) . . . . ?
C48 C49 C50 C45 -0.5(4) . . . . ?
C23 C22 C51 C52 -172.6(3) . . . . ?
O3 C22 C51 C52 9.2(3) . . . . ?
C23 C22 C51 C56 7.9(4) . . . . ?
O3 C22 C51 C56 -170.4(2) . . . . ?
C56 C51 C52 C53 0.9(4) . . . . ?
C22 C51 C52 C53 -178.7(2) . . . . ?
C51 C52 C53 C54 0.1(4) . . . . ?
C52 C53 C54 C55 -0.9(5) . . . . ?
C53 C54 C55 C56 0.6(5) . . . . ?
C54 C55 C56 C51 0.4(5) . . . . ?
C52 C51 C56 C55 -1.1(4) . . . . ?
C22 C51 C56 C55 178.5(2) . . . . ?
C35 C36 C57 C58 -164.5(2) . . . . ?
O4 C36 C57 C58 10.8(3) . . . . ?
C35 C36 C57 C62 11.7(4) . . . . ?
O4 C36 C57 C62 -173.03(19) . . . . ?
C62 C57 C58 C59 -0.6(3) . . . . ?
C36 C57 C58 C59 175.6(2) . . . . ?
C57 C58 C59 C60 0.1(4) . . . . ?
C58 C59 C60 C61 0.9(4) . . . . ?
C59 C60 C61 C62 -1.3(4) . . . . ?
C60 C61 C62 C57 0.9(4) . . . . ?
C58 C57 C62 C61 0.1(3) . . . . ?
C36 C57 C62 C61 -176.1(2) . . . . ?

_database_code_depnum_ccdc_archive 'CCDC 995863'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_L4
# SG1109

_audit_creation_method           SHELXL-97
_audit_creation_date             9-Aug-2011

_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_moiety         'C47 H37 N5 O4'
_chemical_formula_sum            'C47 H37 N5 O4'
_chemical_formula_weight         735.824
_chemical_melting_point          ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 376 0.0181 0.0091
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
H H 296 0.0000 0.0000
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
N N 40 0.0311 0.0180
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
O O 32 0.0492 0.0322
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_symmetry_space_group_name_Hall  ?
_symmetry_Int_Tables_number      15

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

_cell_length_a                   32.6617(14)
_cell_length_b                   8.8705(3)
_cell_length_c                   25.8704(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.738(4)
_cell_angle_gamma                90.00
_cell_volume                     7479.4(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    160(1)
_cell_measurement_reflns_used    7595
_cell_measurement_theta_min      1.7098
_cell_measurement_theta_max      74.2257

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3088
_exptl_absorpt_coefficient_mu    0.678
_exptl_absorpt_correction_T_min  0.73666
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
CrysAlisPro, Version 1.171.34.49 (Agilent Technologies, 2011)
;

_exptl_special_details           
;
Solvent used: dichloromethane / diethyl ether
Cooling Device: Oxford Instruments Cryojet XL
Crystal mount: on a glass fibre
Frames collected: 1455
Seconds exposure per frame: 17.6
Degrees rotation per frame: 1.0
Crystal-detector distance (mm): 55.0
Client: Janis Veliks
Sample code: JV-1_71
;

_diffrn_ambient_temperature      160(1)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  
'Oxford Diffraction SuperNova, dual radiation diffractometer'
_diffrn_detector_area_resol_mean 10.3801
_diffrn_detector                 'Atlas CCD camera on \k goniostat'
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0

loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

_diffrn_reflns_number            29292
_diffrn_reflns_av_R_equivalents  0.0519
_diffrn_reflns_av_sigmaI/netI    0.0358
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.71
_diffrn_reflns_theta_max         74.39
_diffrn_measured_fraction_theta_max 0.973
_diffrn_reflns_theta_full        66.97
_diffrn_measured_fraction_theta_full 0.998
_reflns_number_total             7433
_reflns_number_gt                4631
_reflns_threshold_expression     'I > 2σ(I)'

_computing_data_collection       
'CrysAlisPro, Version 1.171.34.49 (Agilent Technologies, 2011)'
_computing_cell_refinement       
'CrysAlisPro, Version 1.171.34.49 (Agilent Technologies, 2011)'
_computing_data_reduction        
'CrysAlisPro, Version 1.171.34.49 (Agilent Technologies, 2011)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL97 and PLATON (Spek, 2009)'

_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. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0885P)²+8.9613P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7433
_refine_ls_number_parameters     511
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1136
_refine_ls_R_factor_gt           0.0751
_refine_ls_wR_factor_ref         0.2239
_refine_ls_wR_factor_gt          0.1909
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.433
_refine_diff_density_min         -0.283
_refine_diff_density_rms         0.048

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
O1 O 0.03178(7) 1.1930(3) 0.03385(9) 0.0698(6) Uani 1 1 d . . .
O2 O 0.19152(8) 0.0266(2) 0.09638(9) 0.0718(6) Uani 1 1 d . . .
O3 O 0.14900(9) 2.4689(4) -0.28745(11) 0.0946(8) Uani 1 1 d . . .
O4 O 0.33641(8) -0.1810(3) -0.04161(10) 0.0819(7) Uani 1 1 d . . .
N1 N 0.00458(9) 0.8852(4) 0.11801(11) 0.0740(8) Uani 1 1 d . . .
N2 N 0.06118(9) 0.5358(3) 0.11570(10) 0.0672(7) Uani 1 1 d . . .
N3 N 0.10319(10) 0.1776(3) 0.15819(11) 0.0769(8) Uani 1 1 d . . .
N4 N 0.10404(9) 1.4085(4) -0.10419(11) 0.0742(8) Uani 1 1 d . . .
N5 N 0.08838(10) 1.8065(3) -0.11511(11) 0.0764(8) Uani 1 1 d . . .
C1 C 0.00413(11) 1.0221(4) 0.09720(14) 0.0737(9) Uani 1 1 d . . .
H1 H -0.0138 1.0965 0.1094 0.088 Uiso 1 1 calc R . .
C2 C 0.02910(10) 1.0577(4) 0.05847(13) 0.0661(8) Uani 1 1 d . . .
C3 C 0.05570(11) 0.9523(4) 0.03851(13) 0.0665(8) Uani 1 1 d . . .
C4 C 0.05625(11) 0.8090(4) 0.06057(12) 0.0692(9) Uani 1 1 d . . .
H4 H 0.0738 0.7328 0.0487 0.083 Uiso 1 1 calc R . .
C5 C 0.03085(10) 0.7799(4) 0.10003(13) 0.0681(9) Uani 1 1 d . . .
C6 C 0.03045(11) 0.6302(4) 0.12555(12) 0.0682(9) Uani 1 1 d . . .
C7 C 0.00040(11) 0.5921(5) 0.15860(14) 0.0767(10) Uani 1 1 d . . .
H7 H -0.0210 0.6608 0.1650 0.092 Uiso 1 1 calc R . .
C8 C 0.00214(12) 0.4512(5) 0.18223(14) 0.0809(10) Uani 1 1 d . . .
H8 H -0.0185 0.4215 0.2044 0.097 Uiso 1 1 calc R . .
C9 C 0.03395(12) 0.3553(5) 0.17312(14) 0.0783(10) Uani 1 1 d . . .
H9 H 0.0361 0.2597 0.1896 0.094 Uiso 1 1 calc R . .
C10 C 0.06295(11) 0.4008(4) 0.13930(12) 0.0665(8) Uani 1 1 d . . .
C11 C 0.09778(11) 0.3026(4) 0.12786(12) 0.0657(8) Uani 1 1 d . . .
C12 C 0.12226(10) 0.3362(4) 0.08780(12) 0.0638(8) Uani 1 1 d . . .
H12 H 0.1174 0.4238 0.0672 0.077 Uiso 1 1 calc R . .
C13 C 0.15445(11) 0.2379(4) 0.07839(12) 0.0626(8) Uani 1 1 d . . .
C14 C 0.15922(11) 0.1128(4) 0.11048(12) 0.0647(8) Uani 1 1 d . . .
C15 C 0.13418(13) 0.0849(4) 0.14965(14) 0.0774(10) Uani 1 1 d . . .
H15 H 0.1389 -0.0013 0.1710 0.093 Uiso 1 1 calc R . .
C16 C 0.07538(11) 1.0295(4) -0.00089(13) 0.0700(9) Uani 1 1 d . . .
H16 H 0.0951 0.9884 -0.0223 0.084 Uiso 1 1 calc R . .
C17 C 0.06081(10) 1.1736(4) -0.00241(12) 0.0675(9) Uani 1 1 d . . .
C18 C 0.06931(11) 1.3037(4) -0.03303(13) 0.0665(8) Uani 1 1 d . . .
C19 C 0.05286(11) 1.4456(4) -0.02396(13) 0.0711(9) Uani 1 1 d . . .
H19 H 0.0355 1.4597 0.0037 0.085 Uiso 1 1 calc R . .
C20 C 0.06178(11) 1.5644(4) -0.05504(12) 0.0697(9) Uani 1 1 d . . .
H20 H 0.0506 1.6612 -0.0490 0.084 Uiso 1 1 calc R . .
C21 C 0.08724(10) 1.5432(4) -0.09553(12) 0.0662(9) Uani 1 1 d . . .
C22 C 0.09534(11) 1.2963(4) -0.07367(14) 0.0751(10) Uani 1 1 d . . .
H22 H 0.1079 1.2019 -0.0798 0.090 Uiso 1 1 calc R . .
C23 C 0.09716(11) 1.6672(4) -0.13024(12) 0.0685(9) Uani 1 1 d . . .
C24 C 0.11412(13) 1.6418(5) -0.17756(14) 0.0865(12) Uani 1 1 d . . .
H24 H 0.1195 1.5420 -0.1886 0.104 Uiso 1 1 calc R . .
C25 C 0.12292(13) 1.7626(5) -0.20792(14) 0.0903(13) Uani 1 1 d . . .
H25 H 0.1337 1.7455 -0.2406 0.108 Uiso 1 1 calc R . .
C26 C 0.11648(11) 1.9083(5) -0.19201(13) 0.0720(9) Uani 1 1 d . . .
C27 C 0.09786(12) 1.9208(5) -0.14536(14) 0.0788(10) Uani 1 1 d . . .
H27 H 0.0914 2.0195 -0.1342 0.095 Uiso 1 1 calc R . .
C28 C 0.12675(11) 2.0489(5) -0.22052(13) 0.0742(10) Uani 1 1 d . . .
C29 C 0.09510(12) 2.1381(4) -0.24337(13) 0.0720(9) Uani 1 1 d . . .
C30 C 0.10452(12) 2.2754(5) -0.26552(14) 0.0773(10) Uani 1 1 d . . .
H30 H 0.0830 2.3360 -0.2808 0.093 Uiso 1 1 calc R . .
C31 C 0.14376(13) 2.3246(5) -0.26570(14) 0.0818(11) Uani 1 1 d . . .
C32 C 0.17521(13) 2.2394(6) -0.24553(15) 0.0880(12) Uani 1 1 d . . .
H32 H 0.2027 2.2735 -0.2471 0.106 Uiso 1 1 calc R . .
C33 C 0.16700(13) 2.0977(6) -0.22188(15) 0.0923(13) Uani 1 1 d . . .
C34 C 0.05182(12) 2.0870(5) -0.24555(16) 0.0838(11) Uani 1 1 d . . .
H341 H 0.0500 1.9839 -0.2591 0.126 Uiso 1 1 calc R . .
H342 H 0.0350 2.1541 -0.2683 0.126 Uiso 1 1 calc R . .
H343 H 0.0418 2.0892 -0.2107 0.126 Uiso 1 1 calc R . .
C35 C 0.18908(14) 2.5239(6) -0.2865(2) 0.1106(16) Uani 1 1 d . . .
H351 H 0.2068 2.4486 -0.3014 0.166 Uiso 1 1 calc R . .
H352 H 0.1990 2.5446 -0.2506 0.166 Uiso 1 1 calc R . .
H353 H 0.1896 2.6171 -0.3068 0.166 Uiso 1 1 calc R . .
C36 C 0.20232(14) 2.0015(7) -0.2005(2) 0.131(2) Uani 1 1 d . . .
H361 H 0.2167 2.0536 -0.1713 0.196 Uiso 1 1 calc R . .
H362 H 0.2213 1.9835 -0.2276 0.196 Uiso 1 1 calc R . .
H363 H 0.1918 1.9048 -0.1887 0.196 Uiso 1 1 calc R . .
C37 C 0.18511(11) 0.2240(4) 0.04191(13) 0.0668(8) Uani 1 1 d . . .
H37 H 0.1898 0.2920 0.0145 0.080 Uiso 1 1 calc R . .
C38 C 0.20637(11) 0.0962(4) 0.05339(13) 0.0667(8) Uani 1 1 d . . .
C39 C 0.23966(11) 0.0197(3) 0.02876(13) 0.0648(8) Uani 1 1 d . . .
C40 C 0.23377(12) -0.0257(4) -0.02289(14) 0.0699(9) Uani 1 1 d . . .
C41 C 0.26585(11) -0.0938(4) -0.04691(14) 0.0709(9) Uani 1 1 d . . .
H41 H 0.2620 -0.1237 -0.0821 0.085 Uiso 1 1 calc R . .
C42 C 0.30305(11) -0.1183(4) -0.02039(14) 0.0695(9) Uani 1 1 d . . .
C43 C 0.30832(11) -0.0777(4) 0.03147(14) 0.0706(9) Uani 1 1 d . . .
H43 H 0.3338 -0.0979 0.0501 0.085 Uiso 1 1 calc R . .
C44 C 0.27745(12) -0.0090(4) 0.05641(14) 0.0707(9) Uani 1 1 d . . .
C45 C 0.19280(13) -0.0069(5) -0.05280(16) 0.0939(13) Uani 1 1 d . . .
H451 H 0.1707 -0.0221 -0.0295 0.141 Uiso 1 1 calc R . .
H452 H 0.1903 -0.0813 -0.0808 0.141 Uiso 1 1 calc R . .
H453 H 0.1908 0.0949 -0.0675 0.141 Uiso 1 1 calc R . .
C46 C 0.28445(13) 0.0392(5) 0.11258(15) 0.0892(12) Uani 1 1 d . . .
H461 H 0.2722 -0.0353 0.1349 0.134 Uiso 1 1 calc R . .
H462 H 0.2717 0.1377 0.1174 0.134 Uiso 1 1 calc R . .
H463 H 0.3140 0.0464 0.1217 0.134 Uiso 1 1 calc R . .
C47 C 0.33505(14) -0.1902(5) -0.09712(15) 0.0879(12) Uani 1 1 d . . .
H471 H 0.3285 -0.0908 -0.1120 0.132 Uiso 1 1 calc R . .
H472 H 0.3139 -0.2627 -0.1093 0.132 Uiso 1 1 calc R . .
H473 H 0.3618 -0.2233 -0.1080 0.132 Uiso 1 1 calc R . .


_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
O1 C2 1.364(4) . ?
O1 C17 1.387(4) . ?
O2 C14 1.371(4) . ?
O2 C38 1.387(4) . ?
O3 C35 1.396(5) . ?
O3 C31 1.413(5) . ?
O4 C42 1.370(4) . ?
O4 C47 1.436(4) . ?
N1 C1 1.328(5) . ?
N1 C5 1.370(4) . ?
N2 C10 1.343(4) . ?
N2 C6 1.344(4) . ?
N3 C15 1.333(5) . ?
N3 C11 1.364(4) . ?
N4 C22 1.313(5) . ?
N4 C21 1.340(4) . ?
N5 C27 1.329(5) . ?
N5 C23 1.333(4) . ?
C1 C2 1.370(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.398(5) . ?
C3 C4 1.393(5) . ?
C3 C16 1.416(5) . ?
C4 C5 1.381(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.484(5) . ?
C6 C7 1.385(5) . ?
C7 C8 1.390(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.375(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.390(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.478(5) . ?
C11 C12 1.382(5) . ?
C12 C13 1.400(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.389(4) . ?
C13 C37 1.425(5) . ?
C14 C15 1.366(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.364(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.437(5) . ?
C18 C19 1.395(5) . ?
C18 C22 1.396(5) . ?
C19 C20 1.368(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.392(5) . ?
C20 H20 0.9500 . ?
C21 C23 1.470(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.395(5) . ?
C24 C25 1.370(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.376(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.391(5) . ?
C26 C28 1.498(5) . ?
C27 H27 0.9500 . ?
C28 C33 1.387(6) . ?
C28 C29 1.402(5) . ?
C29 C30 1.389(5) . ?
C29 C34 1.482(5) . ?
C30 C31 1.354(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.352(6) . ?
C32 C33 1.431(6) . ?
C32 H32 0.9500 . ?
C33 C36 1.511(6) . ?
C34 H341 0.9800 . ?
C34 H342 0.9800 . ?
C34 H343 0.9800 . ?
C35 H351 0.9800 . ?
C35 H352 0.9800 . ?
C35 H353 0.9800 . ?
C36 H361 0.9800 . ?
C36 H362 0.9800 . ?
C36 H363 0.9800 . ?
C37 C38 1.352(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.462(5) . ?
C39 C40 1.397(5) . ?
C39 C44 1.409(5) . ?
C40 C41 1.391(5) . ?
C40 C45 1.511(5) . ?
C41 C42 1.373(5) . ?
C41 H41 0.9500 . ?
C42 C43 1.389(5) . ?
C43 C44 1.375(5) . ?
C43 H43 0.9500 . ?
C44 C46 1.518(5) . ?
C45 H451 0.9800 . ?
C45 H452 0.9800 . ?
C45 H453 0.9800 . ?
C46 H461 0.9800 . ?
C46 H462 0.9800 . ?
C46 H463 0.9800 . ?
C47 H471 0.9800 . ?
C47 H472 0.9800 . ?
C47 H473 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
C2 O1 C17 105.9(3) . . ?
C14 O2 C38 106.3(2) . . ?
C35 O3 C31 116.6(4) . . ?
C42 O4 C47 116.8(3) . . ?
C1 N1 C5 118.4(3) . . ?
C10 N2 C6 118.7(3) . . ?
C15 N3 C11 118.5(3) . . ?
C22 N4 C21 117.9(3) . . ?
C27 N5 C23 118.1(3) . . ?
N1 C1 C2 121.1(3) . . ?
N1 C1 H1 119.5 . . ?
C2 C1 H1 119.5 . . ?
O1 C2 C1 127.2(3) . . ?
O1 C2 C3 110.8(3) . . ?
C1 C2 C3 122.0(3) . . ?
C4 C3 C2 116.8(3) . . ?
C4 C3 C16 137.9(3) . . ?
C2 C3 C16 105.3(3) . . ?
C5 C4 C3 118.8(3) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
N1 C5 C4 122.9(3) . . ?
N1 C5 C6 115.8(3) . . ?
C4 C5 C6 121.3(3) . . ?
N2 C6 C7 122.2(3) . . ?
N2 C6 C5 116.4(3) . . ?
C7 C6 C5 121.4(3) . . ?
C6 C7 C8 118.7(4) . . ?
C6 C7 H7 120.6 . . ?
C8 C7 H7 120.6 . . ?
C9 C8 C7 119.4(4) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C8 C9 C10 118.8(4) . . ?
C8 C9 H9 120.6 . . ?
C10 C9 H9 120.6 . . ?
N2 C10 C9 122.3(3) . . ?
N2 C10 C11 116.4(3) . . ?
C9 C10 C11 121.3(3) . . ?
N3 C11 C12 123.2(3) . . ?
N3 C11 C10 115.9(3) . . ?
C12 C11 C10 120.9(3) . . ?
C11 C12 C13 118.3(3) . . ?
C11 C12 H12 120.9 . . ?
C13 C12 H12 120.9 . . ?
C14 C13 C12 116.8(3) . . ?
C14 C13 C37 105.7(3) . . ?
C12 C13 C37 137.5(3) . . ?
C15 C14 O2 127.2(3) . . ?
C15 C14 C13 122.6(3) . . ?
O2 C14 C13 110.2(3) . . ?
N3 C15 C14 120.6(3) . . ?
N3 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C17 C16 C3 107.5(3) . . ?
C17 C16 H16 126.3 . . ?
C3 C16 H16 126.3 . . ?
C16 C17 O1 110.4(3) . . ?
C16 C17 C18 133.5(3) . . ?
O1 C17 C18 116.0(3) . . ?
C19 C18 C22 115.4(3) . . ?
C19 C18 C17 122.8(3) . . ?
C22 C18 C17 121.8(3) . . ?
C20 C19 C18 119.8(3) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C19 C20 C21 119.9(3) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
N4 C21 C20 121.2(3) . . ?
N4 C21 C23 117.1(3) . . ?
C20 C21 C23 121.7(3) . . ?
N4 C22 C18 125.7(3) . . ?
N4 C22 H22 117.1 . . ?
C18 C22 H22 117.1 . . ?
N5 C23 C24 120.9(4) . . ?
N5 C23 C21 117.0(3) . . ?
C24 C23 C21 122.1(3) . . ?
C25 C24 C23 119.1(4) . . ?
C25 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
C24 C25 C26 121.4(3) . . ?
C24 C25 H25 119.3 . . ?
C26 C25 H25 119.3 . . ?
C25 C26 C27 114.7(4) . . ?
C25 C26 C28 126.2(3) . . ?
C27 C26 C28 119.0(3) . . ?
N5 C27 C26 125.6(4) . . ?
N5 C27 H27 117.2 . . ?
C26 C27 H27 117.2 . . ?
C33 C28 C29 119.1(4) . . ?
C33 C28 C26 121.1(4) . . ?
C29 C28 C26 119.7(3) . . ?
C30 C29 C28 119.5(4) . . ?
C30 C29 C34 119.3(3) . . ?
C28 C29 C34 121.2(4) . . ?
C31 C30 C29 121.3(4) . . ?
C31 C30 H30 119.4 . . ?
C29 C30 H30 119.4 . . ?
C32 C31 C30 120.9(4) . . ?
C32 C31 O3 123.5(4) . . ?
C30 C31 O3 115.6(4) . . ?
C31 C32 C33 119.8(4) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 H32 120.1 . . ?
C28 C33 C32 119.3(4) . . ?
C28 C33 C36 121.1(5) . . ?
C32 C33 C36 119.6(4) . . ?
C29 C34 H341 109.5 . . ?
C29 C34 H342 109.5 . . ?
H341 C34 H342 109.5 . . ?
C29 C34 H343 109.5 . . ?
H341 C34 H343 109.5 . . ?
H342 C34 H343 109.5 . . ?
O3 C35 H351 109.5 . . ?
O3 C35 H352 109.5 . . ?
H351 C35 H352 109.5 . . ?
O3 C35 H353 109.5 . . ?
H351 C35 H353 109.5 . . ?
H352 C35 H353 109.5 . . ?
C33 C36 H361 109.5 . . ?
C33 C36 H362 109.5 . . ?
H361 C36 H362 109.5 . . ?
C33 C36 H363 109.5 . . ?
H361 C36 H363 109.5 . . ?
H362 C36 H363 109.5 . . ?
C38 C37 C13 107.5(3) . . ?
C38 C37 H37 126.3 . . ?
C13 C37 H37 126.3 . . ?
C37 C38 O2 110.3(3) . . ?
C37 C38 C39 132.8(3) . . ?
O2 C38 C39 116.9(3) . . ?
C40 C39 C44 119.7(3) . . ?
C40 C39 C38 119.4(3) . . ?
C44 C39 C38 120.9(3) . . ?
C41 C40 C39 119.5(3) . . ?
C41 C40 C45 119.2(3) . . ?
C39 C40 C45 121.4(3) . . ?
C42 C41 C40 120.9(3) . . ?
C42 C41 H41 119.6 . . ?
C40 C41 H41 119.6 . . ?
O4 C42 C41 124.4(3) . . ?
O4 C42 C43 116.1(3) . . ?
C41 C42 C43 119.4(3) . . ?
C44 C43 C42 121.3(3) . . ?
C44 C43 H43 119.3 . . ?
C42 C43 H43 119.3 . . ?
C43 C44 C39 119.1(3) . . ?
C43 C44 C46 120.3(3) . . ?
C39 C44 C46 120.5(3) . . ?
C40 C45 H451 109.5 . . ?
C40 C45 H452 109.5 . . ?
H451 C45 H452 109.5 . . ?
C40 C45 H453 109.5 . . ?
H451 C45 H453 109.5 . . ?
H452 C45 H453 109.5 . . ?
C44 C46 H461 109.5 . . ?
C44 C46 H462 109.5 . . ?
H461 C46 H462 109.5 . . ?
C44 C46 H463 109.5 . . ?
H461 C46 H463 109.5 . . ?
H462 C46 H463 109.5 . . ?
O4 C47 H471 109.5 . . ?
O4 C47 H472 109.5 . . ?
H471 C47 H472 109.5 . . ?
O4 C47 H473 109.5 . . ?
H471 C47 H473 109.5 . . ?
H472 C47 H473 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
C5 N1 C1 C2 0.3(5) . . . . ?
C17 O1 C2 C1 -179.5(3) . . . . ?
C17 O1 C2 C3 -0.3(4) . . . . ?
N1 C1 C2 O1 -179.9(3) . . . . ?
N1 C1 C2 C3 0.9(5) . . . . ?
O1 C2 C3 C4 179.5(3) . . . . ?
C1 C2 C3 C4 -1.2(5) . . . . ?
O1 C2 C3 C16 -0.4(4) . . . . ?
C1 C2 C3 C16 178.9(3) . . . . ?
C2 C3 C4 C5 0.2(5) . . . . ?
C16 C3 C4 C5 -179.9(4) . . . . ?
C1 N1 C5 C4 -1.3(5) . . . . ?
C1 N1 C5 C6 178.9(3) . . . . ?
C3 C4 C5 N1 1.0(5) . . . . ?
C3 C4 C5 C6 -179.2(3) . . . . ?
C10 N2 C6 C7 -0.8(5) . . . . ?
C10 N2 C6 C5 177.7(3) . . . . ?
N1 C5 C6 N2 -167.5(3) . . . . ?
C4 C5 C6 N2 12.6(5) . . . . ?
N1 C5 C6 C7 11.1(5) . . . . ?
C4 C5 C6 C7 -168.8(3) . . . . ?
N2 C6 C7 C8 -0.1(5) . . . . ?
C5 C6 C7 C8 -178.7(3) . . . . ?
C6 C7 C8 C9 1.4(5) . . . . ?
C7 C8 C9 C10 -1.7(5) . . . . ?
C6 N2 C10 C9 0.5(5) . . . . ?
C6 N2 C10 C11 -178.9(3) . . . . ?
C8 C9 C10 N2 0.7(5) . . . . ?
C8 C9 C10 C11 -179.9(3) . . . . ?
C15 N3 C11 C12 1.7(5) . . . . ?
C15 N3 C11 C10 -179.9(3) . . . . ?
N2 C10 C11 N3 169.6(3) . . . . ?
C9 C10 C11 N3 -9.9(5) . . . . ?
N2 C10 C11 C12 -12.0(5) . . . . ?
C9 C10 C11 C12 168.6(3) . . . . ?
N3 C11 C12 C13 -0.8(5) . . . . ?
C10 C11 C12 C13 -179.1(3) . . . . ?
C11 C12 C13 C14 0.0(5) . . . . ?
C11 C12 C13 C37 177.0(4) . . . . ?
C38 O2 C14 C15 177.4(4) . . . . ?
C38 O2 C14 C13 -2.1(4) . . . . ?
C12 C13 C14 C15 -0.2(5) . . . . ?
C37 C13 C14 C15 -178.0(3) . . . . ?
C12 C13 C14 O2 179.4(3) . . . . ?
C37 C13 C14 O2 1.5(4) . . . . ?
C11 N3 C15 C14 -1.7(6) . . . . ?
O2 C14 C15 N3 -178.4(3) . . . . ?
C13 C14 C15 N3 1.0(6) . . . . ?
C4 C3 C16 C17 -179.0(4) . . . . ?
C2 C3 C16 C17 0.9(4) . . . . ?
C3 C16 C17 O1 -1.1(4) . . . . ?
C3 C16 C17 C18 179.0(4) . . . . ?
C2 O1 C17 C16 0.9(4) . . . . ?
C2 O1 C17 C18 -179.2(3) . . . . ?
C16 C17 C18 C19 -173.8(4) . . . . ?
O1 C17 C18 C19 6.3(5) . . . . ?
C16 C17 C18 C22 5.2(6) . . . . ?
O1 C17 C18 C22 -174.7(3) . . . . ?
C22 C18 C19 C20 1.8(5) . . . . ?
C17 C18 C19 C20 -179.1(3) . . . . ?
C18 C19 C20 C21 -0.1(5) . . . . ?
C22 N4 C21 C20 0.8(5) . . . . ?
C22 N4 C21 C23 -179.7(3) . . . . ?
C19 C20 C21 N4 -1.4(5) . . . . ?
C19 C20 C21 C23 179.2(3) . . . . ?
C21 N4 C22 C18 1.2(6) . . . . ?
C19 C18 C22 N4 -2.5(5) . . . . ?
C17 C18 C22 N4 178.4(3) . . . . ?
C27 N5 C23 C24 -2.8(6) . . . . ?
C27 N5 C23 C21 178.6(3) . . . . ?
N4 C21 C23 N5 -165.3(3) . . . . ?
C20 C21 C23 N5 14.1(5) . . . . ?
N4 C21 C23 C24 16.1(5) . . . . ?
C20 C21 C23 C24 -164.4(4) . . . . ?
N5 C23 C24 C25 2.0(6) . . . . ?
C21 C23 C24 C25 -179.5(4) . . . . ?
C23 C24 C25 C26 1.9(7) . . . . ?
C24 C25 C26 C27 -4.5(6) . . . . ?
C24 C25 C26 C28 176.9(4) . . . . ?
C23 N5 C27 C26 -0.2(6) . . . . ?
C25 C26 C27 N5 3.8(6) . . . . ?
C28 C26 C27 N5 -177.5(4) . . . . ?
C25 C26 C28 C33 -74.7(5) . . . . ?
C27 C26 C28 C33 106.7(4) . . . . ?
C25 C26 C28 C29 109.5(4) . . . . ?
C27 C26 C28 C29 -69.0(5) . . . . ?
C33 C28 C29 C30 -1.9(5) . . . . ?
C26 C28 C29 C30 174.0(3) . . . . ?
C33 C28 C29 C34 176.5(3) . . . . ?
C26 C28 C29 C34 -7.6(5) . . . . ?
C28 C29 C30 C31 0.3(5) . . . . ?
C34 C29 C30 C31 -178.2(3) . . . . ?
C29 C30 C31 C32 1.9(6) . . . . ?
C29 C30 C31 O3 -177.4(3) . . . . ?
C35 O3 C31 C32 -1.3(5) . . . . ?
C35 O3 C31 C30 178.0(4) . . . . ?
C30 C31 C32 C33 -2.4(6) . . . . ?
O3 C31 C32 C33 176.8(3) . . . . ?
C29 C28 C33 C32 1.4(5) . . . . ?
C26 C28 C33 C32 -174.4(3) . . . . ?
C29 C28 C33 C36 -176.5(4) . . . . ?
C26 C28 C33 C36 7.7(6) . . . . ?
C31 C32 C33 C28 0.7(6) . . . . ?
C31 C32 C33 C36 178.7(4) . . . . ?
C14 C13 C37 C38 -0.3(4) . . . . ?
C12 C13 C37 C38 -177.5(4) . . . . ?
C13 C37 C38 O2 -1.0(4) . . . . ?
C13 C37 C38 C39 176.7(4) . . . . ?
C14 O2 C38 C37 1.9(4) . . . . ?
C14 O2 C38 C39 -176.2(3) . . . . ?
C37 C38 C39 C40 -58.1(5) . . . . ?
O2 C38 C39 C40 119.5(3) . . . . ?
C37 C38 C39 C44 122.1(4) . . . . ?
O2 C38 C39 C44 -60.3(4) . . . . ?
C44 C39 C40 C41 -2.4(5) . . . . ?
C38 C39 C40 C41 177.8(3) . . . . ?
C44 C39 C40 C45 175.7(3) . . . . ?
C38 C39 C40 C45 -4.1(5) . . . . ?
C39 C40 C41 C42 0.7(5) . . . . ?
C45 C40 C41 C42 -177.4(3) . . . . ?
C47 O4 C42 C41 14.3(5) . . . . ?
C47 O4 C42 C43 -165.5(3) . . . . ?
C40 C41 C42 O4 -178.3(3) . . . . ?
C40 C41 C42 C43 1.6(5) . . . . ?
O4 C42 C43 C44 177.7(3) . . . . ?
C41 C42 C43 C44 -2.2(5) . . . . ?
C42 C43 C44 C39 0.5(5) . . . . ?
C42 C43 C44 C46 -177.8(3) . . . . ?
C40 C39 C44 C43 1.8(5) . . . . ?
C38 C39 C44 C43 -178.4(3) . . . . ?
C40 C39 C44 C46 -179.9(3) . . . . ?
C38 C39 C44 C46 -0.1(5) . . . . ?

_database_code_depnum_ccdc_archive 'CCDC 995864'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_L32FeAg
# SG1208

# start Validation Reply Form
_vrf_CHEMW03_L32FeAg             
;
PROBLEM: ALERT: The ratio of given/expected molecular weight as
RESPONSE: SQUEEZE used to account for disordered solvent, but formula 
includes the estimated solvent content of the crystal.  
See _refine_special_details.
;
_vrf_DIFMX01_L32FeAg             
;
PROBLEM: The maximum difference density is > 0.1*ZMAX*1.00
RESPONSE: The largest peaks of residual density are all within 0.9 \%A
of the Ag and Fe atoms.
;
_vrf_PLAT097_L32FeAg             
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       5.42 eA-3  
RESPONSE: The largest peaks of residual density are all within 0.9 \%A
of the Ag and Fe atoms.
;
_vrf_PLAT910_L32FeAg             
;
PROBLEM: Missing # of FCF Reflections Below Th(Min) .....         17 Why ? 
RESPONSE: These low angle reflections were affected by the beam stop mask.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-97
_audit_creation_date             25-Apr-2012

_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_moiety         
'2(C58 H34 Ag Fe N10 O4 3+), 6(F6 P -), 13(C2 H3 N)'
_chemical_formula_sum            'C142 H107 Ag2 F36 Fe2 N33 O8 P6'
_chemical_formula_weight         3600.82
_chemical_melting_point          ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 284 0.0033 0.0016
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
H H 214 0.0000 0.0000
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
Ag Ag 4 -0.8971 1.1015
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
F F 72 0.0171 0.0103
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
Fe Fe 4 0.3463 0.8444
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
N N 66 0.0061 0.0033
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
O O 16 0.0106 0.0060
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
P P 12 0.1023 0.0942
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;

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

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

_cell_length_a                   17.3266(2)
_cell_length_b                   21.9786(3)
_cell_length_c                   23.2172(2)
_cell_angle_alpha                99.590(1)
_cell_angle_beta                 108.832(1)
_cell_angle_gamma                107.228(1)
_cell_volume                     7649.13(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    160(1)
_cell_measurement_reflns_used    39813
_cell_measurement_theta_min      2.0233
_cell_measurement_theta_max      27.2714

_exptl_crystal_description       prism
_exptl_crystal_colour            'dark red'
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3628
_exptl_absorpt_coefficient_mu    0.611
_exptl_absorpt_correction_T_min  0.81071
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
CrysAlisPro, Version 1.171.35.21 (Agilent Technologies, 2012)
;

_exptl_special_details           
;
Solvent used: MeCN / EtOH
Cooling Device: Oxford Instruments Cryojet XL
Crystal mount: on a glass fibre
Frames collected: 1352
Seconds exposure per frame: 100.0
Degrees rotation per frame: 0.5
Crystal-detector distance (mm): 80.0
Client: Janis Veliks
Sample code: JV-1-217  (SG1208)
;

_diffrn_ambient_temperature      160(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  
'Oxford Diffraction SuperNova, dual radiation diffractometer'
_diffrn_detector_area_resol_mean 10.3801
_diffrn_detector                 'Atlas CCD camera on \k goniostat'
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0

loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

_diffrn_reflns_number            86017
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_sigmaI/netI    0.0360
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.03
_diffrn_reflns_theta_max         27.33
_diffrn_measured_fraction_theta_max 0.904
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.999
_reflns_number_total             31245
_reflns_number_gt                23483
_reflns_threshold_expression     'I > 2σ(I)'

_computing_data_collection       
'CrysAlisPro, Version 1.171.35.21 (Agilent Technologies, 2012)'
_computing_cell_refinement       
'CrysAlisPro, Version 1.171.35.21 (Agilent Technologies, 2012)'
_computing_data_reduction        
'CrysAlisPro, Version 1.171.35.21 (Agilent Technologies, 2012)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL97 and PLATON (Spek, 2009)'

# 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 -0.003 0.004 0.007 2413 557 ' '
_platon_squeeze_details          
;  see _refine_special_details
;

_refine_special_details          
; 
The asymmetric unit contains two repeats of the chemically unique portion 
of the polymeric cation, six disordered PF6- anions and a cavity situated 
about a centre of inversion containing disordered solvent molecules.  No 
residual electron density peaks in the cavity could be definitively 
recognised as being representative of a solvent molecule.  Therefore 
their contribution to the diffraction data was removed by using the SQUEEZE 
procedure of the program PLATON.  Each unit cell contains one 
centrosymmetric cavity of 2413 Å³.  The electron count in each cavity 
was calculated to be approximately 557 e or 279 e per asymmetric unit, but 
this could be an underbound as several low-angle reflections were missing 
from the data set.  Assuming all of the solvent molecules are MeCN, 13 MeCN 
molecules contribute 286 e, so it has been assumed that this represents 
the solvent content of the asymmetric unit and the empirical formula, 
formula weight, density, linear absorption coefficient and F(000) were 
calculated accordingly.

Three of the six PF6- anions are disordered over two orientations.  Two 
sets of positions were defined for the F-atoms of each 
disordered anion and the site occupation factors of the major orientations 
of these anions refined to 0.76(2), 0.631(12) and 0.726(4). Similarity 
restraints were applied to all P-F and F...F distances, while 
neighbouring F-atoms within and between each disordered anion were 
restrained to have similar atomic displacement parameters. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1380P)²+8.9667P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         31245
_refine_ls_number_parameters     1858
_refine_ls_number_restraints     7163
_refine_ls_R_factor_all          0.0904
_refine_ls_R_factor_gt           0.0749
_refine_ls_wR_factor_ref         0.2252
_refine_ls_wR_factor_gt          0.2149
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_restrained_S_all      1.117
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         5.423
_refine_diff_density_min         -1.514
_refine_diff_density_rms         0.144

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 1.07168(2) 0.876551(15) 0.171788(16) 0.02880(11) Uani 1 1 d . . .
Ag2 Ag 2.09824(2) 0.387449(15) 0.662515(17) 0.03052(11) Uani 1 1 d . . .
Fe1 Fe 0.67591(4) 0.26649(3) 0.07026(3) 0.01876(13) Uani 1 1 d . . .
Fe2 Fe 1.70133(4) 0.77885(3) 0.56034(2) 0.01727(13) Uani 1 1 d . . .
O1 O 1.9006(2) 0.63146(14) 0.61512(13) 0.0290(7) Uani 1 1 d . . .
O2 O 1.43735(19) 0.83684(15) 0.40972(13) 0.0257(6) Uani 1 1 d . . .
O3 O 0.8761(2) 0.12100(15) 0.13270(14) 0.0302(7) Uani 1 1 d . . .
O4 O 0.4328(2) 0.33552(15) -0.08708(13) 0.0272(6) Uani 1 1 d . . .
O5 O 0.8864(2) 0.52090(14) 0.11901(15) 0.0329(7) Uani 1 1 d . . .
O6 O 0.4082(2) 0.07935(14) 0.08826(14) 0.0307(7) Uani 1 1 d . . .
O7 O 1.4484(2) 0.59088(14) 0.59061(14) 0.0316(7) Uani 1 1 d . . .
O8 O 1.8984(2) 1.03244(14) 0.59993(15) 0.0290(7) Uani 1 1 d . . .
N1 N 1.7912(2) 0.74890(16) 0.61156(16) 0.0228(7) Uani 1 1 d . . .
N2 N 1.7148(2) 0.82288(15) 0.64161(15) 0.0200(7) Uani 1 1 d . . .
N3 N 1.6106(2) 0.81811(16) 0.53513(15) 0.0200(7) Uani 1 1 d . . .
N4 N 2.0403(3) 0.4655(2) 0.6656(2) 0.0358(9) Uani 1 1 d . . .
N5 N 1.1919(2) 0.88446(18) 0.26521(17) 0.0271(8) Uani 1 1 d . . .
N6 N 0.7610(2) 0.23471(15) 0.12385(15) 0.0207(7) Uani 1 1 d . . .
N7 N 0.6850(2) 0.30996(15) 0.15070(16) 0.0211(7) Uani 1 1 d . . .
N8 N 0.5896(2) 0.30890(16) 0.04262(15) 0.0221(7) Uani 1 1 d . . .
N9 N 1.0309(3) -0.03558(18) 0.18317(18) 0.0286(8) Uani 1 1 d . . .
N10 N 0.2055(2) 0.39232(18) -0.23952(17) 0.0262(8) Uani 1 1 d . . .
N11 N 0.7653(2) 0.34154(17) 0.06330(16) 0.0247(7) Uani 1 1 d . . .
N12 N 0.6724(2) 0.22641(16) -0.00928(16) 0.0213(7) Uani 1 1 d . . .
N13 N 0.5797(2) 0.18090(16) 0.04880(15) 0.0220(7) Uani 1 1 d . . .
N14 N 1.0100(3) 0.76471(18) 0.13771(18) 0.0337(9) Uani 1 1 d . . .
N15 N 0.1630(3) -0.08944(19) 0.11276(18) 0.0326(9) Uani 1 1 d . . .
N16 N 1.6080(2) 0.69192(16) 0.54245(16) 0.0231(7) Uani 1 1 d . . .
N17 N 1.6910(2) 0.73797(15) 0.47848(15) 0.0200(7) Uani 1 1 d . . .
N18 N 1.7861(2) 0.85460(15) 0.55043(15) 0.0195(7) Uani 1 1 d . . .
N19 N 1.1975(3) 0.42545(18) 0.61309(19) 0.0337(9) Uani 1 1 d . . .
N20 N 2.0340(3) 1.27512(18) 0.62512(18) 0.0320(9) Uani 1 1 d . . .
C1 C 1.8200(3) 0.70411(19) 0.58862(19) 0.0243(9) Uani 1 1 d . . .
H1 H 1.8051 0.6886 0.5443 0.029 Uiso 1 1 calc R . .
C2 C 1.8718(3) 0.6810(2) 0.6310(2) 0.0264(9) Uani 1 1 d . . .
C3 C 1.9457(3) 0.6231(2) 0.6725(2) 0.0315(10) Uani 1 1 d . . .
C4 C 1.9457(3) 0.6642(2) 0.7223(2) 0.0322(10) Uani 1 1 d . . .
H4 H 1.9721 0.6669 0.7659 0.039 Uiso 1 1 calc R . .
C5 C 1.8978(3) 0.7030(2) 0.6963(2) 0.0267(9) Uani 1 1 d . . .
C6 C 1.8687(3) 0.7509(2) 0.7196(2) 0.0276(9) Uani 1 1 d . . .
H6 H 1.8850 0.7683 0.7639 0.033 Uiso 1 1 calc R . .
C7 C 1.8157(3) 0.77190(19) 0.67598(18) 0.0220(8) Uani 1 1 d . . .
C8 C 1.7747(3) 0.81810(19) 0.69370(19) 0.0225(8) Uani 1 1 d . . .
C9 C 1.7904(3) 0.8533(2) 0.7542(2) 0.0298(10) Uani 1 1 d . . .
H9 H 1.8321 0.8498 0.7907 0.036 Uiso 1 1 calc R . .
C10 C 1.7436(3) 0.8939(2) 0.7604(2) 0.0344(11) Uani 1 1 d . . .
H10 H 1.7526 0.9178 0.8015 0.041 Uiso 1 1 calc R . .
C11 C 1.6842(3) 0.8999(2) 0.70747(19) 0.0289(9) Uani 1 1 d . . .
H11 H 1.6534 0.9286 0.7119 0.035 Uiso 1 1 calc R . .
C12 C 1.6700(3) 0.86292(19) 0.64719(18) 0.0211(8) Uani 1 1 d . . .
C13 C 1.6093(3) 0.86096(18) 0.58561(18) 0.0204(8) Uani 1 1 d . . .
C14 C 1.5554(3) 0.8968(2) 0.57786(19) 0.0235(8) Uani 1 1 d . . .
H14 H 1.5576 0.9270 0.6133 0.028 Uiso 1 1 calc R . .
C15 C 1.4976(3) 0.8873(2) 0.5162(2) 0.0239(8) Uani 1 1 d . . .
C16 C 1.4319(3) 0.9122(2) 0.4866(2) 0.0274(9) Uani 1 1 d . . .
H16 H 1.4154 0.9445 0.5069 0.033 Uiso 1 1 calc R . .
C17 C 1.3982(3) 0.8803(2) 0.4236(2) 0.0243(8) Uani 1 1 d . . .
C18 C 1.4990(3) 0.8422(2) 0.46726(19) 0.0234(8) Uani 1 1 d . . .
C19 C 1.5550(3) 0.8084(2) 0.47616(19) 0.0236(8) Uani 1 1 d . . .
H19 H 1.5542 0.7786 0.4410 0.028 Uiso 1 1 calc R . .
C20 C 1.9782(3) 0.5690(2) 0.6691(2) 0.0310(10) Uani 1 1 d . . .
C21 C 1.9756(4) 0.5338(2) 0.6139(2) 0.0376(11) Uani 1 1 d . . .
H21 H 1.9521 0.5443 0.5755 0.045 Uiso 1 1 calc R . .
C22 C 2.0071(4) 0.4832(3) 0.6134(2) 0.0445(13) Uani 1 1 d . . .
H22 H 2.0050 0.4597 0.5743 0.053 Uiso 1 1 calc R . .
C23 C 2.0425(4) 0.4995(3) 0.7195(2) 0.0426(13) Uani 1 1 d . . .
H23 H 2.0649 0.4873 0.7570 0.051 Uiso 1 1 calc R . .
C24 C 2.0137(4) 0.5516(2) 0.7237(2) 0.0391(12) Uani 1 1 d . . .
H24 H 2.0182 0.5754 0.7635 0.047 Uiso 1 1 calc R . .
C25 C 1.3279(3) 0.8818(2) 0.36884(19) 0.0231(8) Uani 1 1 d . . .
C26 C 1.2966(3) 0.8366(2) 0.3098(2) 0.0344(11) Uani 1 1 d . . .
H26 H 1.3216 0.8042 0.3036 0.041 Uiso 1 1 calc R . .
C27 C 1.2288(3) 0.8389(2) 0.2602(2) 0.0322(10) Uani 1 1 d . . .
H27 H 1.2069 0.8066 0.2202 0.039 Uiso 1 1 calc R . .
C28 C 1.2236(3) 0.9276(2) 0.3218(2) 0.0302(10) Uani 1 1 d . . .
H28 H 1.1990 0.9606 0.3262 0.036 Uiso 1 1 calc R . .
C29 C 1.2894(3) 0.9287(2) 0.3748(2) 0.0282(9) Uani 1 1 d . . .
H29 H 1.3082 0.9605 0.4145 0.034 Uiso 1 1 calc R . .
C30 C 0.7923(3) 0.1906(2) 0.1032(2) 0.0268(9) Uani 1 1 d . . .
H30 H 0.7800 0.1755 0.0592 0.032 Uiso 1 1 calc R . .
C31 C 0.8429(3) 0.1675(2) 0.1466(2) 0.0262(9) Uani 1 1 d . . .
C32 C 0.9198(3) 0.1127(2) 0.1911(2) 0.0267(9) Uani 1 1 d . . .
C33 C 0.9164(3) 0.1531(2) 0.2397(2) 0.0293(9) Uani 1 1 d . . .
H33 H 0.9424 0.1567 0.2835 0.035 Uiso 1 1 calc R . .
C34 C 0.8654(3) 0.1902(2) 0.2119(2) 0.0259(9) Uani 1 1 d . . .
C35 C 0.8347(3) 0.23721(19) 0.23314(19) 0.0252(9) Uani 1 1 d . . .
H35 H 0.8497 0.2551 0.2772 0.030 Uiso 1 1 calc R . .
C36 C 0.7815(3) 0.25718(19) 0.18816(19) 0.0233(8) Uani 1 1 d . . .
C37 C 0.7411(3) 0.30358(19) 0.20319(19) 0.0243(9) Uani 1 1 d . . .
C38 C 0.7539(3) 0.3384(2) 0.2638(2) 0.0357(11) Uani 1 1 d . . .
H38 H 0.7935 0.3344 0.3010 0.043 Uiso 1 1 calc R . .
C39 C 0.7070(4) 0.3790(3) 0.2679(2) 0.0421(13) Uani 1 1 d . . .
H39 H 0.7141 0.4031 0.3085 0.050 Uiso 1 1 calc R . .
C40 C 0.6493(3) 0.3850(2) 0.2132(2) 0.0337(11) Uani 1 1 d . . .
H40 H 0.6167 0.4125 0.2161 0.040 Uiso 1 1 calc R . .
C41 C 0.6405(3) 0.3500(2) 0.15469(19) 0.0249(9) Uani 1 1 d . . .
C42 C 0.5856(3) 0.35048(19) 0.09155(19) 0.0230(8) Uani 1 1 d . . .
C43 C 0.5345(3) 0.3887(2) 0.08175(19) 0.0260(9) Uani 1 1 d . . .
H43 H 0.5339 0.4179 0.1166 0.031 Uiso 1 1 calc R . .
C44 C 0.4842(3) 0.3832(2) 0.01941(19) 0.0237(8) Uani 1 1 d . . .
C45 C 0.4248(3) 0.4114(2) -0.0128(2) 0.0271(9) Uani 1 1 d . . .
H45 H 0.4087 0.4448 0.0063 0.033 Uiso 1 1 calc R . .
C46 C 0.3961(3) 0.3819(2) -0.0750(2) 0.0247(9) Uani 1 1 d . . .
C47 C 0.4870(3) 0.3376(2) -0.02868(18) 0.0247(9) Uani 1 1 d . . .
C48 C 0.5403(3) 0.3017(2) -0.01770(19) 0.0260(9) Uani 1 1 d . . .
H48 H 0.5421 0.2727 -0.0520 0.031 Uiso 1 1 calc R . .
C49 C 0.9610(3) 0.0636(2) 0.1884(2) 0.0275(9) Uani 1 1 d . . .
C50 C 0.9746(4) 0.0391(2) 0.1352(2) 0.0379(11) Uani 1 1 d . . .
H50 H 0.9600 0.0556 0.0995 0.045 Uiso 1 1 calc R . .
C51 C 1.0097(3) -0.0098(3) 0.1346(2) 0.0377(11) Uani 1 1 d . . .
H51 H 1.0192 -0.0259 0.0979 0.045 Uiso 1 1 calc R . .
C52 C 1.0194(3) -0.0104(2) 0.2346(2) 0.0304(10) Uani 1 1 d . . .
H52 H 1.0354 -0.0275 0.2698 0.037 Uiso 1 1 calc R . .
C53 C 0.9860(3) 0.0388(2) 0.2402(2) 0.0308(10) Uani 1 1 d . . .
H53 H 0.9800 0.0554 0.2783 0.037 Uiso 1 1 calc R . .
C54 C 0.3304(3) 0.38536(19) -0.13177(19) 0.0216(8) Uani 1 1 d . . .
C55 C 0.2897(3) 0.3335(2) -0.1873(2) 0.0284(9) Uani 1 1 d . . .
H55 H 0.3041 0.2949 -0.1898 0.034 Uiso 1 1 calc R . .
C56 C 0.2276(3) 0.3388(2) -0.2392(2) 0.0269(9) Uani 1 1 d . . .
H56 H 0.1988 0.3024 -0.2769 0.032 Uiso 1 1 calc R . .
C57 C 0.2470(3) 0.4424(2) -0.1847(2) 0.0288(9) Uani 1 1 d . . .
H57 H 0.2324 0.4809 -0.1836 0.035 Uiso 1 1 calc R . .
C58 C 0.3086(3) 0.4415(2) -0.1308(2) 0.0294(9) Uani 1 1 d . . .
H58 H 0.3359 0.4783 -0.0935 0.035 Uiso 1 1 calc R . .
C59 C 0.8046(3) 0.40448(19) 0.1038(2) 0.0261(9) Uani 1 1 d . . .
H59 H 0.7993 0.4133 0.1436 0.031 Uiso 1 1 calc R . .
C60 C 0.8517(3) 0.4546(2) 0.0869(2) 0.0321(10) Uani 1 1 d . . .
C61 C 0.9213(3) 0.5536(2) 0.0820(2) 0.0369(11) Uani 1 1 d . . .
C62 C 0.9116(4) 0.5088(2) 0.0293(3) 0.0411(12) Uani 1 1 d . . .
H62 H 0.9323 0.5190 -0.0025 0.049 Uiso 1 1 calc R . .
C63 C 0.8651(3) 0.4445(2) 0.0305(2) 0.0312(10) Uani 1 1 d . . .
C64 C 0.8283(3) 0.3799(2) -0.0093(2) 0.0326(10) Uani 1 1 d . . .
H64 H 0.8377 0.3699 -0.0474 0.039 Uiso 1 1 calc R . .
C65 C 0.7772(3) 0.3301(2) 0.0079(2) 0.0248(9) Uani 1 1 d . . .
C66 C 0.7258(3) 0.2613(2) -0.0328(2) 0.0249(9) Uani 1 1 d . . .
C67 C 0.7270(3) 0.2320(2) -0.0905(2) 0.0320(10) Uani 1 1 d . . .
H67 H 0.7659 0.2563 -0.1069 0.038 Uiso 1 1 calc R . .
C68 C 0.6710(3) 0.1674(2) -0.1232(2) 0.0376(11) Uani 1 1 d . . .
H68 H 0.6711 0.1465 -0.1624 0.045 Uiso 1 1 calc R . .
C69 C 0.6139(3) 0.1326(2) -0.0989(2) 0.0335(10) Uani 1 1 d . . .
H69 H 0.5746 0.0880 -0.1214 0.040 Uiso 1 1 calc R . .
C70 C 0.6152(3) 0.1637(2) -0.0417(2) 0.0246(8) Uani 1 1 d . . .
C71 C 0.5586(3) 0.1369(2) -0.00880(19) 0.0231(8) Uani 1 1 d . . .
C72 C 0.4896(3) 0.0765(2) -0.0346(2) 0.0248(9) Uani 1 1 d . . .
H72 H 0.4768 0.0478 -0.0747 0.030 Uiso 1 1 calc R . .
C73 C 0.4383(3) 0.0589(2) 0.0008(2) 0.0256(9) Uani 1 1 d . . .
C74 C 0.3620(3) 0.0043(2) -0.0073(2) 0.0284(9) Uani 1 1 d . . .
H74 H 0.3287 -0.0341 -0.0430 0.034 Uiso 1 1 calc R . .
C75 C 0.3468(3) 0.0186(2) 0.0466(2) 0.0264(9) Uani 1 1 d . . .
C76 C 0.4632(3) 0.1037(2) 0.0591(2) 0.0270(9) Uani 1 1 d . . .
C77 C 0.5313(3) 0.1640(2) 0.08299(19) 0.0265(9) Uani 1 1 d . . .
H77 H 0.5442 0.1933 0.1228 0.032 Uiso 1 1 calc R . .
C78 C 0.9542(3) 0.6260(2) 0.1036(2) 0.0358(11) Uani 1 1 d . . .
C79 C 0.9335(4) 0.6603(2) 0.1492(2) 0.0450(13) Uani 1 1 d . . .
H79 H 0.8998 0.6369 0.1693 0.054 Uiso 1 1 calc R . .
C80 C 0.9633(4) 0.7289(2) 0.1643(2) 0.0433(13) Uani 1 1 d . . .
H80 H 0.9496 0.7519 0.1956 0.052 Uiso 1 1 calc R . .
C81 C 1.0286(3) 0.7314(2) 0.0934(3) 0.0397(12) Uani 1 1 d . . .
H81 H 1.0616 0.7561 0.0736 0.048 Uiso 1 1 calc R . .
C82 C 1.0018(4) 0.6627(2) 0.0752(3) 0.0440(13) Uani 1 1 d . . .
H82 H 1.0161 0.6411 0.0434 0.053 Uiso 1 1 calc R . .
C83 C 0.2833(3) -0.0173(2) 0.0690(2) 0.0259(9) Uani 1 1 d . . .
C84 C 0.3033(3) -0.0060(2) 0.1336(2) 0.0327(10) Uani 1 1 d . . .
H84 H 0.3575 0.0267 0.1642 0.039 Uiso 1 1 calc R . .
C85 C 0.2404(3) -0.0446(2) 0.1517(2) 0.0335(10) Uani 1 1 d . . .
H85 H 0.2549 -0.0379 0.1960 0.040 Uiso 1 1 calc R . .
C86 C 0.1444(3) -0.0989(2) 0.0503(2) 0.0311(10) Uani 1 1 d . . .
H86 H 0.0890 -0.1311 0.0209 0.037 Uiso 1 1 calc R . .
C87 C 0.2015(3) -0.0643(2) 0.0267(2) 0.0314(10) Uani 1 1 d . . .
H87 H 0.1853 -0.0725 -0.0178 0.038 Uiso 1 1 calc R . .
C88 C 1.5677(3) 0.6747(2) 0.58107(19) 0.0252(9) Uani 1 1 d . . .
H88 H 1.5871 0.7030 0.6227 0.030 Uiso 1 1 calc R . .
C89 C 1.4976(3) 0.6149(2) 0.5589(2) 0.0264(9) Uani 1 1 d . . .
C90 C 1.3822(3) 0.5324(2) 0.5483(2) 0.0338(10) Uani 1 1 d . . .
C91 C 1.3905(3) 0.5184(2) 0.4924(2) 0.0351(11) Uani 1 1 d . . .
H91 H 1.3536 0.4807 0.4565 0.042 Uiso 1 1 calc R . .
C92 C 1.4658(3) 0.5716(2) 0.4982(2) 0.0319(10) Uani 1 1 d . . .
C93 C 1.5103(3) 0.5896(2) 0.4590(2) 0.0337(10) Uani 1 1 d . . .
H93 H 1.4925 0.5615 0.4174 0.040 Uiso 1 1 calc R . .
C94 C 1.5807(3) 0.6496(2) 0.48297(19) 0.0255(9) Uani 1 1 d . . .
C95 C 1.6321(3) 0.67619(19) 0.44739(19) 0.0241(8) Uani 1 1 d . . .
C96 C 1.6223(3) 0.6444(2) 0.3870(2) 0.0372(11) Uani 1 1 d . . .
H96 H 1.5808 0.6003 0.3647 0.045 Uiso 1 1 calc R . .
C97 C 1.6756(4) 0.6796(3) 0.3602(2) 0.0421(12) Uani 1 1 d . . .
H97 H 1.6712 0.6588 0.3193 0.051 Uiso 1 1 calc R . .
C98 C 1.7355(3) 0.7450(2) 0.3924(2) 0.0330(10) Uani 1 1 d . . .
H98 H 1.7711 0.7692 0.3738 0.040 Uiso 1 1 calc R . .
C99 C 1.7410(3) 0.7732(2) 0.4522(2) 0.0232(8) Uani 1 1 d . . .
C100 C 1.7934(3) 0.84222(19) 0.49241(19) 0.0221(8) Uani 1 1 d . . .
C101 C 1.8394(3) 0.8910(2) 0.4722(2) 0.0257(9) Uani 1 1 d . . .
H101 H 1.8458 0.8804 0.4330 0.031 Uiso 1 1 calc R . .
C102 C 1.8759(3) 0.9560(2) 0.5112(2) 0.0272(9) Uani 1 1 d . . .
C103 C 1.9176(3) 1.0205(2) 0.5067(2) 0.0304(10) Uani 1 1 d . . .
H103 H 1.9341 1.0307 0.4731 0.037 Uiso 1 1 calc R . .
C104 C 1.9289(3) 1.0642(2) 0.5601(2) 0.0315(10) Uani 1 1 d . . .
C105 C 1.8667(3) 0.96687(19) 0.5691(2) 0.0250(9) Uani 1 1 d . . .
C106 C 1.8234(3) 0.9167(2) 0.58861(19) 0.0238(8) Uani 1 1 d . . .
H106 H 1.8200 0.9262 0.6290 0.029 Uiso 1 1 calc R . .
C107 C 1.3198(3) 0.4962(2) 0.5718(2) 0.0327(10) Uani 1 1 d . . .
C108 C 1.3397(3) 0.5040(2) 0.6356(2) 0.0329(10) Uani 1 1 d . . .
H108 H 1.3954 0.5345 0.6664 0.039 Uiso 1 1 calc R . .
C109 C 1.2769(3) 0.4664(2) 0.6542(2) 0.0342(10) Uani 1 1 d . . .
H109 H 1.2917 0.4704 0.6981 0.041 Uiso 1 1 calc R . .
C110 C 1.1781(3) 0.4182(2) 0.5512(2) 0.0379(11) Uani 1 1 d . . .
H110 H 1.1214 0.3883 0.5215 0.046 Uiso 1 1 calc R . .
C111 C 1.2367(3) 0.4521(2) 0.5290(2) 0.0382(11) Uani 1 1 d . . .
H111 H 1.2207 0.4456 0.4846 0.046 Uiso 1 1 calc R . .
C112 C 1.9647(3) 1.1372(2) 0.5835(2) 0.0310(10) Uani 1 1 d . . .
C113 C 1.9619(3) 1.1702(2) 0.6372(2) 0.0398(12) Uani 1 1 d . . .
H113 H 1.9362 1.1462 0.6611 0.048 Uiso 1 1 calc R . .
C114 C 1.9969(4) 1.2390(2) 0.6568(2) 0.0405(12) Uani 1 1 d . . .
H114 H 1.9944 1.2616 0.6945 0.049 Uiso 1 1 calc R . .
C115 C 2.0361(3) 1.2427(2) 0.5724(2) 0.0323(10) Uani 1 1 d . . .
H115 H 2.0621 1.2680 0.5494 0.039 Uiso 1 1 calc R . .
C116 C 2.0026(3) 1.1744(2) 0.5494(2) 0.0319(10) Uani 1 1 d . . .
H116 H 2.0051 1.1530 0.5114 0.038 Uiso 1 1 calc R . .
P1 P 0.50043(8) 0.00953(6) 0.70571(6) 0.0399(3) Uani 1 1 d D . .
F1 F 0.49147(18) 0.01626(13) 0.63674(10) 0.0496(8) Uani 1 1 d D . .
F2 F 0.39988(14) -0.00277(16) 0.68769(14) 0.0683(11) Uani 1 1 d D . .
F3 F 0.51036(19) 0.00232(14) 0.77447(10) 0.0566(9) Uani 1 1 d D . .
F4 F 0.60156(14) 0.02071(14) 0.72342(14) 0.0584(9) Uani 1 1 d D . .
F5 F 0.52645(19) 0.08708(10) 0.73136(13) 0.0644(10) Uani 1 1 d D . .
F6 F 0.4756(2) -0.06856(10) 0.68011(13) 0.0635(10) Uani 1 1 d D . .
P2 P 0.88672(9) 0.29198(7) 0.43336(6) 0.0496(4) Uani 1 1 d D . .
F7 F 0.8206(5) 0.3252(5) 0.4433(3) 0.125(3) Uani 0.76(2) 1 d PDU A 1
F8 F 0.9634(4) 0.3457(3) 0.4956(3) 0.0852(18) Uani 0.76(2) 1 d PDU A 1
F9 F 0.9532(5) 0.2583(5) 0.4237(3) 0.105(3) Uani 0.76(2) 1 d PDU A 1
F10 F 0.8105(6) 0.2392(7) 0.3700(6) 0.088(3) Uani 0.76(2) 1 d PDU A 1
F11 F 0.9110(6) 0.3381(4) 0.3913(4) 0.080(2) Uani 0.76(2) 1 d PDU A 1
F12 F 0.8623(6) 0.2443(4) 0.4746(4) 0.116(3) Uani 0.76(2) 1 d PDU A 1
F7A F 0.8485(16) 0.3492(9) 0.4387(11) 0.125(5) Uani 0.24(2) 1 d PDU A 2
F8A F 0.9741(10) 0.3381(11) 0.4933(9) 0.086(4) Uani 0.24(2) 1 d PDU A 2
F9A F 0.9249(16) 0.2349(9) 0.4280(11) 0.111(4) Uani 0.24(2) 1 d PDU A 2
F10A F 0.7973(18) 0.2447(17) 0.375(2) 0.076(4) Uani 0.24(2) 1 d PDU A 2
F11A F 0.9287(17) 0.3212(14) 0.3877(12) 0.067(4) Uani 0.24(2) 1 d PDU A 2
F12A F 0.8442(17) 0.2626(14) 0.4788(12) 0.127(5) Uani 0.24(2) 1 d PDU A 2
P3 P 0.17066(10) 0.12023(7) 0.71720(7) 0.0534(4) Uani 1 1 d D . .
F13 F 0.1988(8) 0.0851(4) 0.6662(4) 0.082(2) Uani 0.369(12) 1 d PDU B 1
F14 F 0.0706(3) 0.0749(3) 0.6752(5) 0.081(3) Uani 0.369(12) 1 d PDU B 1
F15 F 0.1435(9) 0.1557(4) 0.7686(4) 0.090(2) Uani 0.369(12) 1 d PDU B 1
F16 F 0.2713(3) 0.1655(3) 0.7593(5) 0.088(3) Uani 0.369(12) 1 d PDU B 1
F13A F 0.2364(5) 0.1063(3) 0.6871(3) 0.0781(17) Uani 0.631(12) 1 d PDU B 2
F14A F 0.0902(4) 0.06461(18) 0.6576(2) 0.090(2) Uani 0.631(12) 1 d PDU B 2
F15A F 0.1037(5) 0.1336(3) 0.7462(4) 0.0812(17) Uani 0.631(12) 1 d PDU B 2
F16A F 0.2508(4) 0.17533(18) 0.7765(2) 0.087(2) Uani 0.631(12) 1 d PDU B 2
F17 F 0.1623(2) 0.17454(14) 0.68090(15) 0.0768(12) Uani 1 1 d D B .
F18 F 0.1791(2) 0.06554(15) 0.75314(16) 0.0930(14) Uani 1 1 d D B .
P4 P 0.45246(14) 0.24961(9) 0.23221(10) 0.0770(6) Uani 1 1 d D . .
F19 F 0.4579(4) 0.2539(3) 0.16548(18) 0.120(2) Uani 0.726(4) 1 d PDU C 1
F20 F 0.3531(2) 0.2444(3) 0.2039(3) 0.125(2) Uani 0.726(4) 1 d PDU C 1
F21 F 0.4462(4) 0.2453(2) 0.29780(17) 0.113(2) Uani 0.726(4) 1 d PDU C 1
F22 F 0.5513(2) 0.2548(2) 0.2592(3) 0.110(2) Uani 0.726(4) 1 d PDU C 1
F23 F 0.4198(3) 0.17086(13) 0.2080(3) 0.112(2) Uani 0.726(4) 1 d PDU C 1
F24 F 0.4849(3) 0.32840(13) 0.2554(3) 0.109(2) Uani 0.726(4) 1 d PDU C 1
F19A F 0.4408(8) 0.3049(5) 0.1982(5) 0.115(3) Uani 0.274(4) 1 d PDU C 2
F20A F 0.3869(7) 0.2600(6) 0.2639(6) 0.115(3) Uani 0.274(4) 1 d PDU C 2
F21A F 0.4646(8) 0.1941(5) 0.2666(5) 0.117(3) Uani 0.274(4) 1 d PDU C 2
F22A F 0.5188(7) 0.2392(6) 0.2013(6) 0.107(3) Uani 0.274(4) 1 d PDU C 2
F23A F 0.3725(6) 0.1941(5) 0.1729(4) 0.122(3) Uani 0.274(4) 1 d PDU C 2
F24A F 0.5329(5) 0.3049(5) 0.2920(4) 0.118(3) Uani 0.274(4) 1 d PDU C 2
P5 P 0.47830(10) 0.51533(7) 0.20379(8) 0.0571(4) Uani 1 1 d D . .
F25 F 0.57794(17) 0.5208(2) 0.22645(18) 0.1031(17) Uani 1 1 d D . .
F26 F 0.4775(2) 0.51951(16) 0.13612(12) 0.0745(11) Uani 1 1 d D . .
F27 F 0.37951(16) 0.5094(2) 0.18179(17) 0.1106(19) Uani 1 1 d D . .
F28 F 0.4802(2) 0.51108(17) 0.27219(12) 0.0855(13) Uani 1 1 d D . .
F29 F 0.5115(3) 0.59391(11) 0.22835(17) 0.121(2) Uani 1 1 d D . .
F30 F 0.4470(3) 0.43667(11) 0.18031(17) 0.1019(17) Uani 1 1 d D . .
P6 P 0.00786(11) 0.30764(12) 0.09495(8) 0.0817(7) Uani 1 1 d D . .
F31 F 0.0619(2) 0.2822(2) 0.05926(17) 0.146(3) Uani 1 1 d D . .
F32 F 0.0157(3) 0.36760(17) 0.06480(17) 0.1142(19) Uani 1 1 d D . .
F33 F -0.04627(19) 0.33228(17) 0.13076(13) 0.0713(11) Uani 1 1 d D . .
F34 F 0.0009(2) 0.24759(17) 0.12568(17) 0.0968(15) Uani 1 1 d D . .
F35 F -0.08109(19) 0.26262(18) 0.03573(13) 0.1014(17) Uani 1 1 d D . .
F36 F 0.09684(17) 0.3526(2) 0.15422(14) 0.123(2) Uani 1 1 d 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
Ag1 N9 2.249(3) 1_565 ?
Ag1 N14 2.250(4) . ?
Ag1 N5 2.411(3) . ?
Ag1 N15 2.446(4) 1_665 ?
Ag2 N4 2.231(4) . ?
Ag2 N20 2.263(4) 1_545 ?
Ag2 N10 2.390(3) 1_756 ?
Ag2 N19 2.391(4) 1_655 ?
Fe1 N12 1.882(3) . ?
Fe1 N7 1.885(3) . ?
Fe1 N13 1.965(3) . ?
Fe1 N11 1.970(4) . ?
Fe1 N6 1.981(3) . ?
Fe1 N8 1.981(3) . ?
Fe2 N2 1.878(3) . ?
Fe2 N17 1.889(3) . ?
Fe2 N18 1.970(3) . ?
Fe2 N16 1.978(4) . ?
Fe2 N3 1.984(3) . ?
Fe2 N1 1.986(3) . ?
O1 C2 1.369(5) . ?
O1 C3 1.383(5) . ?
O2 C18 1.375(5) . ?
O2 C17 1.377(5) . ?
O3 C31 1.355(5) . ?
O3 C32 1.395(5) . ?
O4 C47 1.362(5) . ?
O4 C46 1.388(5) . ?
O5 C60 1.368(5) . ?
O5 C61 1.380(6) . ?
O6 C76 1.374(5) . ?
O6 C75 1.384(5) . ?
O7 C89 1.348(5) . ?
O7 C90 1.382(5) . ?
O8 C105 1.351(5) . ?
O8 C104 1.391(5) . ?
N1 C1 1.338(5) . ?
N1 C7 1.372(5) . ?
N2 C12 1.350(5) . ?
N2 C8 1.360(5) . ?
N3 C19 1.333(5) . ?
N3 C13 1.387(5) . ?
N4 C23 1.330(7) . ?
N4 C22 1.339(6) . ?
N5 C28 1.318(6) . ?
N5 C27 1.348(5) . ?
N6 C30 1.337(5) . ?
N6 C36 1.381(5) . ?
N7 C41 1.341(5) . ?
N7 C37 1.350(5) . ?
N8 C48 1.338(5) . ?
N8 C42 1.369(5) . ?
N9 C52 1.331(6) . ?
N9 C51 1.341(6) . ?
N9 Ag1 2.249(3) 1_545 ?
N10 C56 1.340(5) . ?
N10 C57 1.350(6) . ?
N10 Ag2 2.390(3) 1_354 ?
N11 C59 1.363(5) . ?
N11 C65 1.361(5) . ?
N12 C66 1.337(6) . ?
N12 C70 1.345(5) . ?
N13 C77 1.348(6) . ?
N13 C71 1.379(5) . ?
N14 C80 1.326(6) . ?
N14 C81 1.342(6) . ?
N15 C85 1.314(6) . ?
N15 C86 1.345(6) . ?
N15 Ag1 2.446(4) 1_445 ?
N16 C88 1.340(5) . ?
N16 C94 1.374(5) . ?
N17 C95 1.336(5) . ?
N17 C99 1.350(5) . ?
N18 C106 1.331(5) . ?
N18 C100 1.383(5) . ?
N19 C109 1.321(6) . ?
N19 C110 1.335(6) . ?
N19 Ag2 2.391(4) 1_455 ?
N20 C115 1.326(6) . ?
N20 C114 1.335(6) . ?
N20 Ag2 2.263(4) 1_565 ?
C1 C2 1.378(6) . ?
C1 H1 0.9500 . ?
C2 C5 1.387(6) . ?
C3 C4 1.344(6) . ?
C3 C20 1.458(6) . ?
C4 C5 1.432(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.398(6) . ?
C6 C7 1.373(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.477(5) . ?
C8 C9 1.383(6) . ?
C9 C10 1.393(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.379(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.400(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.461(5) . ?
C13 C14 1.378(5) . ?
C14 C15 1.395(6) . ?
C14 H14 0.9500 . ?
C15 C18 1.391(6) . ?
C15 C16 1.434(6) . ?
C16 C17 1.355(6) . ?
C16 H16 0.9500 . ?
C17 C25 1.462(6) . ?
C18 C19 1.373(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.363(7) . ?
C20 C24 1.389(6) . ?
C21 C22 1.376(6) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.378(6) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.381(6) . ?
C25 C29 1.396(6) . ?
C26 C27 1.375(6) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.372(6) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C31 1.381(6) . ?
C30 H30 0.9500 . ?
C31 C34 1.398(6) . ?
C32 C33 1.343(6) . ?
C32 C49 1.463(6) . ?
C33 C34 1.446(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.386(6) . ?
C35 C36 1.380(6) . ?
C35 H35 0.9500 . ?
C36 C37 1.454(6) . ?
C37 C38 1.398(6) . ?
C38 C39 1.385(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.393(6) . ?
C39 H39 0.9500 . ?
C40 C41 1.382(6) . ?
C40 H40 0.9500 . ?
C41 C42 1.471(5) . ?
C42 C43 1.383(5) . ?
C43 C44 1.391(6) . ?
C43 H43 0.9500 . ?
C44 C47 1.394(6) . ?
C44 C45 1.429(6) . ?
C45 C46 1.337(6) . ?
C45 H45 0.9500 . ?
C46 C54 1.468(5) . ?
C47 C48 1.373(6) . ?
C48 H48 0.9500 . ?
C49 C50 1.385(6) . ?
C49 C53 1.396(6) . ?
C50 C51 1.381(6) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C52 C53 1.376(6) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C54 C55 1.380(6) . ?
C54 C58 1.393(5) . ?
C55 C56 1.381(6) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 C58 1.366(6) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C59 C60 1.361(6) . ?
C59 H59 0.9500 . ?
C60 C63 1.395(7) . ?
C61 C62 1.364(7) . ?
C61 C78 1.457(6) . ?
C62 C63 1.415(6) . ?
C62 H62 0.9500 . ?
C63 C64 1.388(6) . ?
C64 C65 1.394(6) . ?
C64 H64 0.9500 . ?
C65 C66 1.468(6) . ?
C66 C67 1.397(6) . ?
C67 C68 1.371(6) . ?
C67 H67 0.9500 . ?
C68 C69 1.392(7) . ?
C68 H68 0.9500 . ?
C69 C70 1.379(6) . ?
C69 H69 0.9500 . ?
C70 C71 1.477(6) . ?
C71 C72 1.372(6) . ?
C72 C73 1.412(6) . ?
C72 H72 0.9500 . ?
C73 C76 1.382(6) . ?
C73 C74 1.430(6) . ?
C74 C75 1.367(6) . ?
C74 H74 0.9500 . ?
C75 C83 1.448(6) . ?
C76 C77 1.365(6) . ?
C77 H77 0.9500 . ?
C78 C82 1.377(7) . ?
C78 C79 1.398(7) . ?
C79 C80 1.383(7) . ?
C79 H79 0.9500 . ?
C80 H80 0.9500 . ?
C81 C82 1.386(7) . ?
C81 H81 0.9500 . ?
C82 H82 0.9500 . ?
C83 C84 1.384(6) . ?
C83 C87 1.391(6) . ?
C84 C85 1.398(6) . ?
C84 H84 0.9500 . ?
C85 H85 0.9500 . ?
C86 C87 1.378(6) . ?
C86 H86 0.9500 . ?
C87 H87 0.9500 . ?
C88 C89 1.375(6) . ?
C88 H88 0.9500 . ?
C89 C92 1.392(6) . ?
C90 C91 1.346(6) . ?
C90 C107 1.456(7) . ?
C91 C92 1.421(7) . ?
C91 H91 0.9500 . ?
C92 C93 1.405(7) . ?
C93 C94 1.378(6) . ?
C93 H93 0.9500 . ?
C94 C95 1.465(6) . ?
C95 C96 1.391(6) . ?
C96 C97 1.395(7) . ?
C96 H96 0.9500 . ?
C97 C98 1.399(7) . ?
C97 H97 0.9500 . ?
C98 C99 1.383(6) . ?
C98 H98 0.9500 . ?
C99 C100 1.470(6) . ?
C100 C101 1.382(6) . ?
C101 C102 1.387(6) . ?
C101 H101 0.9500 . ?
C102 C105 1.395(6) . ?
C102 C103 1.427(6) . ?
C103 C104 1.355(6) . ?
C103 H103 0.9500 . ?
C104 C112 1.467(6) . ?
C105 C106 1.370(6) . ?
C106 H106 0.9500 . ?
C107 C108 1.374(7) . ?
C107 C111 1.389(7) . ?
C108 C109 1.395(7) . ?
C108 H108 0.9500 . ?
C109 H109 0.9500 . ?
C110 C111 1.368(7) . ?
C110 H110 0.9500 . ?
C111 H111 0.9500 . ?
C112 C113 1.356(7) . ?
C112 C116 1.400(6) . ?
C113 C114 1.383(7) . ?
C113 H113 0.9500 . ?
C114 H114 0.9500 . ?
C115 C116 1.377(6) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
P1 F5 1.580(2) . ?
P1 F2 1.580(2) . ?
P1 F3 1.590(2) . ?
P1 F1 1.594(2) . ?
P1 F6 1.594(2) . ?
P1 F4 1.596(2) . ?
P2 F11 1.582(3) . ?
P2 F7 1.583(3) . ?
P2 F8 1.584(3) . ?
P2 F11A 1.587(3) . ?
P2 F8A 1.587(3) . ?
P2 F9A 1.588(3) . ?
P2 F12A 1.588(3) . ?
P2 F10A 1.589(3) . ?
P2 F10 1.589(3) . ?
P2 F7A 1.590(3) . ?
P2 F12 1.590(3) . ?
P2 F9 1.595(3) . ?
P3 F16A 1.582(2) . ?
P3 F15 1.587(3) . ?
P3 F17 1.586(2) . ?
P3 F14A 1.592(2) . ?
P3 F14 1.584(3) . ?
P3 F16 1.591(3) . ?
P3 F15A 1.589(2) . ?
P3 F18 1.588(2) . ?
P3 F13A 1.590(2) . ?
P3 F13 1.591(3) . ?
P4 F21 1.578(3) . ?
P4 F19A 1.583(3) . ?
P4 F22 1.584(3) . ?
P4 F23A 1.585(3) . ?
P4 F20A 1.588(3) . ?
P4 F23 1.588(3) . ?
P4 F24 1.588(3) . ?
P4 F22A 1.589(3) . ?
P4 F24A 1.592(3) . ?
P4 F21A 1.593(3) . ?
P4 F20 1.593(3) . ?
P4 F19 1.599(3) . ?
P5 F27 1.578(2) . ?
P5 F29 1.584(2) . ?
P5 F26 1.585(2) . ?
P5 F30 1.588(2) . ?
P5 F25 1.594(2) . ?
P5 F28 1.596(2) . ?
P6 F32 1.584(2) . ?
P6 F33 1.587(2) . ?
P6 F35 1.587(2) . ?
P6 F36 1.588(2) . ?
P6 F31 1.591(2) . ?
P6 F34 1.594(2) . ?

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
N9 Ag1 N14 139.22(15) 1_565 . ?
N9 Ag1 N5 112.84(13) 1_565 . ?
N14 Ag1 N5 96.43(14) . . ?
N9 Ag1 N15 98.62(13) 1_565 1_665 ?
N14 Ag1 N15 106.78(14) . 1_665 ?
N5 Ag1 N15 94.93(13) . 1_665 ?
N4 Ag2 N20 131.18(15) . 1_545 ?
N4 Ag2 N10 116.60(14) . 1_756 ?
N20 Ag2 N10 96.64(13) 1_545 1_756 ?
N4 Ag2 N19 101.85(15) . 1_655 ?
N20 Ag2 N19 108.64(14) 1_545 1_655 ?
N10 Ag2 N19 97.12(14) 1_756 1_655 ?
N12 Fe1 N7 177.10(15) . . ?
N12 Fe1 N13 81.36(14) . . ?
N7 Fe1 N13 101.46(14) . . ?
N12 Fe1 N11 80.89(14) . . ?
N7 Fe1 N11 96.33(14) . . ?
N13 Fe1 N11 161.85(14) . . ?
N12 Fe1 N6 98.18(14) . . ?
N7 Fe1 N6 81.20(14) . . ?
N13 Fe1 N6 90.69(13) . . ?
N11 Fe1 N6 95.54(14) . . ?
N12 Fe1 N8 99.71(14) . . ?
N7 Fe1 N8 81.02(14) . . ?
N13 Fe1 N8 90.35(14) . . ?
N11 Fe1 N8 88.93(14) . . ?
N6 Fe1 N8 162.03(14) . . ?
N2 Fe2 N17 177.57(15) . . ?
N2 Fe2 N18 95.91(14) . . ?
N17 Fe2 N18 81.67(14) . . ?
N2 Fe2 N16 101.33(14) . . ?
N17 Fe2 N16 81.07(14) . . ?
N18 Fe2 N16 162.45(14) . . ?
N2 Fe2 N3 81.03(13) . . ?
N17 Fe2 N3 98.72(13) . . ?
N18 Fe2 N3 89.74(13) . . ?
N16 Fe2 N3 89.73(14) . . ?
N2 Fe2 N1 81.58(14) . . ?
N17 Fe2 N1 98.80(14) . . ?
N18 Fe2 N1 95.38(14) . . ?
N16 Fe2 N1 90.39(14) . . ?
N3 Fe2 N1 162.29(14) . . ?
C2 O1 C3 105.0(3) . . ?
C18 O2 C17 105.3(3) . . ?
C31 O3 C32 105.1(3) . . ?
C47 O4 C46 104.8(3) . . ?
C60 O5 C61 106.0(3) . . ?
C76 O6 C75 106.1(3) . . ?
C89 O7 C90 105.6(3) . . ?
C105 O8 C104 104.7(3) . . ?
C1 N1 C7 119.7(3) . . ?
C1 N1 Fe2 125.8(3) . . ?
C7 N1 Fe2 113.9(3) . . ?
C12 N2 C8 121.2(3) . . ?
C12 N2 Fe2 119.3(3) . . ?
C8 N2 Fe2 119.2(3) . . ?
C19 N3 C13 119.3(3) . . ?
C19 N3 Fe2 126.6(3) . . ?
C13 N3 Fe2 114.0(3) . . ?
C23 N4 C22 116.9(4) . . ?
C23 N4 Ag2 122.2(3) . . ?
C22 N4 Ag2 120.8(3) . . ?
C28 N5 C27 116.1(4) . . ?
C28 N5 Ag1 126.6(3) . . ?
C27 N5 Ag1 117.2(3) . . ?
C30 N6 C36 119.4(3) . . ?
C30 N6 Fe1 126.3(3) . . ?
C36 N6 Fe1 114.0(3) . . ?
C41 N7 C37 121.6(3) . . ?
C41 N7 Fe1 119.4(3) . . ?
C37 N7 Fe1 118.9(3) . . ?
C48 N8 C42 120.3(3) . . ?
C48 N8 Fe1 125.6(3) . . ?
C42 N8 Fe1 114.1(3) . . ?
C52 N9 C51 116.8(4) . . ?
C52 N9 Ag1 123.1(3) . 1_545 ?
C51 N9 Ag1 119.8(3) . 1_545 ?
C56 N10 C57 116.1(3) . . ?
C56 N10 Ag2 115.9(3) . 1_354 ?
C57 N10 Ag2 128.0(3) . 1_354 ?
C59 N11 C65 118.8(4) . . ?
C59 N11 Fe1 125.6(3) . . ?
C65 N11 Fe1 114.9(3) . . ?
C66 N12 C70 121.5(4) . . ?
C66 N12 Fe1 119.2(3) . . ?
C70 N12 Fe1 119.3(3) . . ?
C77 N13 C71 119.0(3) . . ?
C77 N13 Fe1 126.1(3) . . ?
C71 N13 Fe1 114.8(3) . . ?
C80 N14 C81 117.2(4) . . ?
C80 N14 Ag1 123.0(3) . . ?
C81 N14 Ag1 119.4(3) . . ?
C85 N15 C86 116.3(4) . . ?
C85 N15 Ag1 110.1(3) . 1_445 ?
C86 N15 Ag1 132.5(3) . 1_445 ?
C88 N16 C94 120.1(4) . . ?
C88 N16 Fe2 125.5(3) . . ?
C94 N16 Fe2 114.2(3) . . ?
C95 N17 C99 122.1(3) . . ?
C95 N17 Fe2 119.0(3) . . ?
C99 N17 Fe2 118.8(3) . . ?
C106 N18 C100 119.0(3) . . ?
C106 N18 Fe2 126.0(3) . . ?
C100 N18 Fe2 114.0(3) . . ?
C109 N19 C110 118.4(4) . . ?
C109 N19 Ag2 113.2(3) . 1_455 ?
C110 N19 Ag2 127.5(3) . 1_455 ?
C115 N20 C114 117.7(4) . . ?
C115 N20 Ag2 120.8(3) . 1_565 ?
C114 N20 Ag2 121.4(3) . 1_565 ?
N1 C1 C2 118.3(4) . . ?
N1 C1 H1 120.8 . . ?
C2 C1 H1 120.8 . . ?
O1 C2 C1 125.7(4) . . ?
O1 C2 C5 110.7(3) . . ?
C1 C2 C5 123.5(4) . . ?
C4 C3 O1 112.4(4) . . ?
C4 C3 C20 130.9(4) . . ?
O1 C3 C20 116.5(4) . . ?
C3 C4 C5 106.0(4) . . ?
C3 C4 H4 127.0 . . ?
C5 C4 H4 127.0 . . ?
C2 C5 C6 117.4(4) . . ?
C2 C5 C4 105.9(4) . . ?
C6 C5 C4 136.5(4) . . ?
C7 C6 C5 117.6(4) . . ?
C7 C6 H6 121.2 . . ?
C5 C6 H6 121.2 . . ?
N1 C7 C6 123.4(4) . . ?
N1 C7 C8 113.4(3) . . ?
C6 C7 C8 123.1(4) . . ?
N2 C8 C9 120.8(4) . . ?
N2 C8 C7 111.6(3) . . ?
C9 C8 C7 127.6(4) . . ?
C8 C9 C10 118.3(4) . . ?
C8 C9 H9 120.9 . . ?
C10 C9 H9 120.9 . . ?
C11 C10 C9 120.9(4) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C10 C11 C12 118.7(4) . . ?
C10 C11 H11 120.7 . . ?
C12 C11 H11 120.7 . . ?
N2 C12 C11 120.0(4) . . ?
N2 C12 C13 112.5(3) . . ?
C11 C12 C13 127.5(4) . . ?
C14 C13 N3 123.1(4) . . ?
C14 C13 C12 124.3(4) . . ?
N3 C13 C12 112.6(3) . . ?
C13 C14 C15 117.8(4) . . ?
C13 C14 H14 121.1 . . ?
C15 C14 H14 121.1 . . ?
C18 C15 C14 117.1(4) . . ?
C18 C15 C16 106.0(4) . . ?
C14 C15 C16 136.9(4) . . ?
C17 C16 C15 105.8(4) . . ?
C17 C16 H16 127.1 . . ?
C15 C16 H16 127.1 . . ?
C16 C17 O2 112.4(4) . . ?
C16 C17 C25 132.7(4) . . ?
O2 C17 C25 114.9(3) . . ?
C19 C18 O2 125.6(4) . . ?
C19 C18 C15 123.9(4) . . ?
O2 C18 C15 110.5(3) . . ?
N3 C19 C18 118.7(4) . . ?
N3 C19 H19 120.7 . . ?
C18 C19 H19 120.7 . . ?
C21 C20 C24 117.2(4) . . ?
C21 C20 C3 122.7(4) . . ?
C24 C20 C3 120.0(4) . . ?
C20 C21 C22 120.3(4) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
N4 C22 C21 122.9(5) . . ?
N4 C22 H22 118.6 . . ?
C21 C22 H22 118.6 . . ?
N4 C23 C24 123.4(4) . . ?
N4 C23 H23 118.3 . . ?
C24 C23 H23 118.3 . . ?
C23 C24 C20 119.3(5) . . ?
C23 C24 H24 120.4 . . ?
C20 C24 H24 120.4 . . ?
C26 C25 C29 117.7(4) . . ?
C26 C25 C17 121.4(4) . . ?
C29 C25 C17 120.9(4) . . ?
C27 C26 C25 119.3(4) . . ?
C27 C26 H26 120.4 . . ?
C25 C26 H26 120.4 . . ?
N5 C27 C26 123.5(4) . . ?
N5 C27 H27 118.3 . . ?
C26 C27 H27 118.3 . . ?
N5 C28 C29 125.1(4) . . ?
N5 C28 H28 117.5 . . ?
C29 C28 H28 117.5 . . ?
C28 C29 C25 118.3(4) . . ?
C28 C29 H29 120.9 . . ?
C25 C29 H29 120.9 . . ?
N6 C30 C31 119.1(4) . . ?
N6 C30 H30 120.4 . . ?
C31 C30 H30 120.4 . . ?
O3 C31 C30 126.0(4) . . ?
O3 C31 C34 111.6(3) . . ?
C30 C31 C34 122.4(4) . . ?
C33 C32 O3 112.0(3) . . ?
C33 C32 C49 132.5(4) . . ?
O3 C32 C49 115.5(4) . . ?
C32 C33 C34 106.4(4) . . ?
C32 C33 H33 126.8 . . ?
C34 C33 H33 126.8 . . ?
C35 C34 C31 118.0(4) . . ?
C35 C34 C33 137.1(4) . . ?
C31 C34 C33 104.8(4) . . ?
C36 C35 C34 117.8(4) . . ?
C36 C35 H35 121.1 . . ?
C34 C35 H35 121.1 . . ?
C35 C36 N6 123.1(4) . . ?
C35 C36 C37 123.9(4) . . ?
N6 C36 C37 113.0(3) . . ?
N7 C37 C38 120.6(4) . . ?
N7 C37 C36 112.6(3) . . ?
C38 C37 C36 126.8(4) . . ?
C39 C38 C37 117.8(4) . . ?
C39 C38 H38 121.1 . . ?
C37 C38 H38 121.1 . . ?
C38 C39 C40 120.8(4) . . ?
C38 C39 H39 119.6 . . ?
C40 C39 H39 119.6 . . ?
C41 C40 C39 118.6(4) . . ?
C41 C40 H40 120.7 . . ?
C39 C40 H40 120.7 . . ?
N7 C41 C40 120.6(4) . . ?
N7 C41 C42 111.9(3) . . ?
C40 C41 C42 127.5(4) . . ?
N8 C42 C43 122.7(4) . . ?
N8 C42 C41 113.2(3) . . ?
C43 C42 C41 124.1(4) . . ?
C42 C43 C44 118.0(4) . . ?
C42 C43 H43 121.0 . . ?
C44 C43 H43 121.0 . . ?
C43 C44 C47 117.1(4) . . ?
C43 C44 C45 137.7(4) . . ?
C47 C44 C45 105.2(4) . . ?
C46 C45 C44 106.7(4) . . ?
C46 C45 H45 126.6 . . ?
C44 C45 H45 126.6 . . ?
C45 C46 O4 112.2(3) . . ?
C45 C46 C54 133.3(4) . . ?
O4 C46 C54 114.4(3) . . ?
O4 C47 C48 125.2(4) . . ?
O4 C47 C44 111.1(3) . . ?
C48 C47 C44 123.6(4) . . ?
N8 C48 C47 118.2(4) . . ?
N8 C48 H48 120.9 . . ?
C47 C48 H48 120.9 . . ?
C50 C49 C53 117.9(4) . . ?
C50 C49 C32 122.1(4) . . ?
C53 C49 C32 120.0(4) . . ?
C51 C50 C49 119.2(4) . . ?
C51 C50 H50 120.4 . . ?
C49 C50 H50 120.4 . . ?
N9 C51 C50 123.3(4) . . ?
N9 C51 H51 118.3 . . ?
C50 C51 H51 118.3 . . ?
N9 C52 C53 124.3(4) . . ?
N9 C52 H52 117.9 . . ?
C53 C52 H52 117.9 . . ?
C52 C53 C49 118.5(4) . . ?
C52 C53 H53 120.8 . . ?
C49 C53 H53 120.8 . . ?
C55 C54 C58 118.6(4) . . ?
C55 C54 C46 120.9(4) . . ?
C58 C54 C46 120.5(4) . . ?
C56 C55 C54 118.7(4) . . ?
C56 C55 H55 120.7 . . ?
C54 C55 H55 120.7 . . ?
N10 C56 C55 123.8(4) . . ?
N10 C56 H56 118.1 . . ?
C55 C56 H56 118.1 . . ?
N10 C57 C58 124.4(4) . . ?
N10 C57 H57 117.8 . . ?
C58 C57 H57 117.8 . . ?
C57 C58 C54 118.4(4) . . ?
C57 C58 H58 120.8 . . ?
C54 C58 H58 120.8 . . ?
N11 C59 C60 119.4(4) . . ?
N11 C59 H59 120.3 . . ?
C60 C59 H59 120.3 . . ?
C59 C60 O5 126.0(4) . . ?
C59 C60 C63 123.2(4) . . ?
O5 C60 C63 110.7(4) . . ?
C62 C61 O5 110.3(4) . . ?
C62 C61 C78 133.6(5) . . ?
O5 C61 C78 115.9(4) . . ?
C61 C62 C63 107.6(4) . . ?
C61 C62 H62 126.2 . . ?
C63 C62 H62 126.2 . . ?
C64 C63 C60 117.3(4) . . ?
C64 C63 C62 137.3(5) . . ?
C60 C63 C62 105.2(4) . . ?
C63 C64 C65 118.1(4) . . ?
C63 C64 H64 120.9 . . ?
C65 C64 H64 120.9 . . ?
N11 C65 C64 123.1(4) . . ?
N11 C65 C66 112.6(4) . . ?
C64 C65 C66 124.2(4) . . ?
N12 C66 C67 120.4(4) . . ?
N12 C66 C65 112.2(4) . . ?
C67 C66 C65 127.4(4) . . ?
C68 C67 C66 118.8(4) . . ?
C68 C67 H67 120.6 . . ?
C66 C67 H67 120.6 . . ?
C67 C68 C69 120.0(4) . . ?
C67 C68 H68 120.0 . . ?
C69 C68 H68 120.0 . . ?
C70 C69 C68 119.1(4) . . ?
C70 C69 H69 120.4 . . ?
C68 C69 H69 120.4 . . ?
N12 C70 C69 120.2(4) . . ?
N12 C70 C71 112.0(3) . . ?
C69 C70 C71 127.8(4) . . ?
C72 C71 N13 123.9(4) . . ?
C72 C71 C70 123.5(4) . . ?
N13 C71 C70 112.5(3) . . ?
C71 C72 C73 117.3(4) . . ?
C71 C72 H72 121.3 . . ?
C73 C72 H72 121.3 . . ?
C76 C73 C72 116.8(4) . . ?
C76 C73 C74 106.6(4) . . ?
C72 C73 C74 136.5(4) . . ?
C75 C74 C73 106.1(4) . . ?
C75 C74 H74 127.0 . . ?
C73 C74 H74 127.0 . . ?
C74 C75 O6 111.0(4) . . ?
C74 C75 C83 133.4(4) . . ?
O6 C75 C83 115.5(3) . . ?
C77 C76 O6 125.3(4) . . ?
C77 C76 C73 124.6(4) . . ?
O6 C76 C73 110.2(4) . . ?
N13 C77 C76 118.4(4) . . ?
N13 C77 H77 120.8 . . ?
C76 C77 H77 120.8 . . ?
C82 C78 C79 118.0(4) . . ?
C82 C78 C61 119.7(5) . . ?
C79 C78 C61 122.2(4) . . ?
C80 C79 C78 118.4(5) . . ?
C80 C79 H79 120.8 . . ?
C78 C79 H79 120.8 . . ?
N14 C80 C79 124.0(5) . . ?
N14 C80 H80 118.0 . . ?
C79 C80 H80 118.0 . . ?
N14 C81 C82 123.0(4) . . ?
N14 C81 H81 118.5 . . ?
C82 C81 H81 118.5 . . ?
C78 C82 C81 119.4(5) . . ?
C78 C82 H82 120.3 . . ?
C81 C82 H82 120.3 . . ?
C84 C83 C87 118.4(4) . . ?
C84 C83 C75 120.4(4) . . ?
C87 C83 C75 121.2(4) . . ?
C83 C84 C85 117.2(4) . . ?
C83 C84 H84 121.4 . . ?
C85 C84 H84 121.4 . . ?
N15 C85 C84 125.5(4) . . ?
N15 C85 H85 117.2 . . ?
C84 C85 H85 117.2 . . ?
N15 C86 C87 123.4(4) . . ?
N15 C86 H86 118.3 . . ?
C87 C86 H86 118.3 . . ?
C86 C87 C83 119.2(4) . . ?
C86 C87 H87 120.4 . . ?
C83 C87 H87 120.4 . . ?
N16 C88 C89 118.4(4) . . ?
N16 C88 H88 120.8 . . ?
C89 C88 H88 120.8 . . ?
O7 C89 C88 126.1(4) . . ?
O7 C89 C92 110.5(4) . . ?
C88 C89 C92 123.4(4) . . ?
C91 C90 O7 111.9(4) . . ?
C91 C90 C107 131.9(4) . . ?
O7 C90 C107 116.2(4) . . ?
C90 C91 C92 105.8(4) . . ?
C90 C91 H91 127.1 . . ?
C92 C91 H91 127.1 . . ?
C89 C92 C93 117.5(4) . . ?
C89 C92 C91 106.1(4) . . ?
C93 C92 C91 136.3(4) . . ?
C94 C93 C92 117.4(4) . . ?
C94 C93 H93 121.3 . . ?
C92 C93 H93 121.3 . . ?
N16 C94 C93 123.1(4) . . ?
N16 C94 C95 112.8(4) . . ?
C93 C94 C95 124.0(4) . . ?
N17 C95 C96 120.8(4) . . ?
N17 C95 C94 112.7(3) . . ?
C96 C95 C94 126.5(4) . . ?
C95 C96 C97 117.5(4) . . ?
C95 C96 H96 121.2 . . ?
C97 C96 H96 121.2 . . ?
C96 C97 C98 121.2(4) . . ?
C96 C97 H97 119.4 . . ?
C98 C97 H97 119.4 . . ?
C99 C98 C97 117.7(4) . . ?
C99 C98 H98 121.1 . . ?
C97 C98 H98 121.1 . . ?
N17 C99 C98 120.6(4) . . ?
N17 C99 C100 112.1(3) . . ?
C98 C99 C100 127.3(4) . . ?
C101 C100 N18 123.4(4) . . ?
C101 C100 C99 123.3(4) . . ?
N18 C100 C99 113.2(3) . . ?
C100 C101 C102 117.5(4) . . ?
C100 C101 H101 121.2 . . ?
C102 C101 H101 121.2 . . ?
C101 C102 C105 117.6(4) . . ?
C101 C102 C103 136.6(4) . . ?
C105 C102 C103 105.6(4) . . ?
C104 C103 C102 105.8(4) . . ?
C104 C103 H103 127.1 . . ?
C102 C103 H103 127.1 . . ?
C103 C104 O8 112.2(4) . . ?
C103 C104 C112 133.4(4) . . ?
O8 C104 C112 114.4(4) . . ?
O8 C105 C106 125.0(4) . . ?
O8 C105 C102 111.6(4) . . ?
C106 C105 C102 123.1(4) . . ?
N18 C106 C105 119.3(4) . . ?
N18 C106 H106 120.3 . . ?
C105 C106 H106 120.3 . . ?
C108 C107 C111 118.1(4) . . ?
C108 C107 C90 122.4(4) . . ?
C111 C107 C90 119.5(4) . . ?
C107 C108 C109 118.8(4) . . ?
C107 C108 H108 120.6 . . ?
C109 C108 H108 120.6 . . ?
N19 C109 C108 122.6(4) . . ?
N19 C109 H109 118.7 . . ?
C108 C109 H109 118.7 . . ?
N19 C110 C111 122.6(5) . . ?
N19 C110 H110 118.7 . . ?
C111 C110 H110 118.7 . . ?
C110 C111 C107 119.4(5) . . ?
C110 C111 H111 120.3 . . ?
C107 C111 H111 120.3 . . ?
C113 C112 C116 118.4(4) . . ?
C113 C112 C104 122.3(4) . . ?
C116 C112 C104 119.3(4) . . ?
C112 C113 C114 119.5(4) . . ?
C112 C113 H113 120.2 . . ?
C114 C113 H113 120.2 . . ?
N20 C114 C113 122.7(5) . . ?
N20 C114 H114 118.7 . . ?
C113 C114 H114 118.7 . . ?
N20 C115 C116 123.3(4) . . ?
N20 C115 H115 118.3 . . ?
C116 C115 H115 118.3 . . ?
C115 C116 C112 118.3(4) . . ?
C115 C116 H116 120.8 . . ?
C112 C116 H116 120.8 . . ?
F5 P1 F2 90.88(14) . . ?
F5 P1 F3 90.24(14) . . ?
F2 P1 F3 90.24(14) . . ?
F5 P1 F1 90.23(14) . . ?
F2 P1 F1 90.43(14) . . ?
F3 P1 F1 179.17(16) . . ?
F5 P1 F6 179.18(16) . . ?
F2 P1 F6 89.94(14) . . ?
F3 P1 F6 89.74(14) . . ?
F1 P1 F6 89.79(13) . . ?
F5 P1 F4 90.03(14) . . ?
F2 P1 F4 179.08(17) . . ?
F3 P1 F4 89.81(14) . . ?
F1 P1 F4 89.50(13) . . ?
F6 P1 F4 89.14(14) . . ?
F11 P2 F7 90.56(18) . . ?
F11 P2 F8 90.70(19) . . ?
F7 P2 F8 89.95(18) . . ?
F11A P2 F9A 90.1(2) . . ?
F8A P2 F9A 90.1(2) . . ?
F11A P2 F12A 179.7(3) . . ?
F8A P2 F12A 90.1(2) . . ?
F9A P2 F12A 90.0(2) . . ?
F11A P2 F10A 92(3) . . ?
F8A P2 F10A 177(3) . . ?
F9A P2 F10A 90.1(2) . . ?
F12A P2 F10A 87(3) . . ?
F11 P2 F10 87.9(9) . . ?
F7 P2 F10 90.08(18) . . ?
F8 P2 F10 178.6(9) . . ?
F11A P2 F7A 90.0(2) . . ?
F8A P2 F7A 89.9(2) . . ?
F9A P2 F7A 179.9(3) . . ?
F12A P2 F7A 89.9(2) . . ?
F10A P2 F7A 89.9(2) . . ?
F11 P2 F12 178.8(2) . . ?
F7 P2 F12 90.36(19) . . ?
F8 P2 F12 90.10(19) . . ?
F10 P2 F12 91.3(9) . . ?
F11 P2 F9 89.75(18) . . ?
F7 P2 F9 179.7(2) . . ?
F8 P2 F9 89.98(18) . . ?
F10 P2 F9 90.00(19) . . ?
F12 P2 F9 89.33(18) . . ?
F15 P3 F17 90.17(16) . . ?
F15 P3 F14 90.42(19) . . ?
F17 P3 F14 90.21(16) . . ?
F15 P3 F16 89.76(19) . . ?
F17 P3 F16 89.96(16) . . ?
F14 P3 F16 179.8(3) . . ?
F16A P3 F15A 90.51(18) . . ?
F14A P3 F15A 89.57(18) . . ?
F15 P3 F18 90.22(16) . . ?
F17 P3 F18 179.60(16) . . ?
F14 P3 F18 89.70(16) . . ?
F16 P3 F18 90.13(16) . . ?
F16A P3 F13A 90.37(18) . . ?
F14A P3 F13A 89.55(17) . . ?
F15A P3 F13A 179.1(2) . . ?
F15 P3 F13 179.5(3) . . ?
F17 P3 F13 89.91(16) . . ?
F14 P3 F13 90.13(19) . . ?
F16 P3 F13 89.69(19) . . ?
F18 P3 F13 89.70(16) . . ?
F21 P4 F22 90.64(19) . . ?
F19A P4 F23A 90.3(2) . . ?
F19A P4 F20A 90.3(2) . . ?
F23A P4 F20A 90.2(2) . . ?
F21 P4 F23 90.27(18) . . ?
F22 P4 F23 90.09(18) . . ?
F21 P4 F24 90.49(18) . . ?
F22 P4 F24 90.11(18) . . ?
F23 P4 F24 179.2(2) . . ?
F19A P4 F22A 90.2(2) . . ?
F23A P4 F22A 90.2(2) . . ?
F20A P4 F22A 179.3(3) . . ?
F19A P4 F24A 90.2(2) . . ?
F23A P4 F24A 179.5(3) . . ?
F20A P4 F24A 89.9(2) . . ?
F22A P4 F24A 89.7(2) . . ?
F19A P4 F21A 179.8(3) . . ?
F23A P4 F21A 89.9(2) . . ?
F20A P4 F21A 89.8(2) . . ?
F22A P4 F21A 89.7(2) . . ?
F24A P4 F21A 89.6(2) . . ?
F21 P4 F20 90.31(18) . . ?
F22 P4 F20 179.0(2) . . ?
F23 P4 F20 89.81(18) . . ?
F24 P4 F20 89.97(18) . . ?
F21 P4 F19 179.5(2) . . ?
F22 P4 F19 89.85(18) . . ?
F23 P4 F19 89.68(18) . . ?
F24 P4 F19 89.55(18) . . ?
F20 P4 F19 89.19(19) . . ?
F27 P5 F29 90.81(16) . . ?
F27 P5 F26 90.86(16) . . ?
F29 P5 F26 90.36(16) . . ?
F27 P5 F30 90.35(17) . . ?
F29 P5 F30 178.7(2) . . ?
F26 P5 F30 90.20(15) . . ?
F27 P5 F25 179.4(2) . . ?
F29 P5 F25 89.53(17) . . ?
F26 P5 F25 89.62(16) . . ?
F30 P5 F25 89.31(16) . . ?
F27 P5 F28 89.85(16) . . ?
F29 P5 F28 89.71(16) . . ?
F26 P5 F28 179.28(18) . . ?
F30 P5 F28 89.71(16) . . ?
F25 P5 F28 89.67(16) . . ?
F32 P6 F33 90.45(16) . . ?
F32 P6 F35 90.25(16) . . ?
F33 P6 F35 90.06(15) . . ?
F32 P6 F36 89.78(17) . . ?
F33 P6 F36 89.94(16) . . ?
F35 P6 F36 180.0(3) . . ?
F32 P6 F31 90.17(16) . . ?
F33 P6 F31 179.4(2) . . ?
F35 P6 F31 89.84(17) . . ?
F36 P6 F31 90.17(16) . . ?
F32 P6 F34 179.5(2) . . ?
F33 P6 F34 89.77(15) . . ?
F35 P6 F34 90.24(17) . . ?
F36 P6 F34 89.72(16) . . ?
F31 P6 F34 89.62(17) . . ?

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
N2 Fe2 N1 C1 173.3(4) . . . . ?
N17 Fe2 N1 C1 -9.1(4) . . . . ?
N18 Fe2 N1 C1 -91.5(4) . . . . ?
N16 Fe2 N1 C1 71.9(4) . . . . ?
N3 Fe2 N1 C1 162.2(4) . . . . ?
N2 Fe2 N1 C7 1.3(3) . . . . ?
N17 Fe2 N1 C7 178.9(3) . . . . ?
N18 Fe2 N1 C7 96.5(3) . . . . ?
N16 Fe2 N1 C7 -100.1(3) . . . . ?
N3 Fe2 N1 C7 -9.8(6) . . . . ?
N18 Fe2 N2 C12 82.3(3) . . . . ?
N16 Fe2 N2 C12 -94.4(3) . . . . ?
N3 Fe2 N2 C12 -6.5(3) . . . . ?
N1 Fe2 N2 C12 176.9(3) . . . . ?
N18 Fe2 N2 C8 -92.3(3) . . . . ?
N16 Fe2 N2 C8 91.0(3) . . . . ?
N3 Fe2 N2 C8 178.9(3) . . . . ?
N1 Fe2 N2 C8 2.3(3) . . . . ?
N2 Fe2 N3 C19 -175.5(4) . . . . ?
N17 Fe2 N3 C19 7.0(4) . . . . ?
N18 Fe2 N3 C19 88.5(4) . . . . ?
N16 Fe2 N3 C19 -73.9(4) . . . . ?
N1 Fe2 N3 C19 -164.4(4) . . . . ?
N2 Fe2 N3 C13 6.4(3) . . . . ?
N17 Fe2 N3 C13 -171.2(3) . . . . ?
N18 Fe2 N3 C13 -89.7(3) . . . . ?
N16 Fe2 N3 C13 107.9(3) . . . . ?
N1 Fe2 N3 C13 17.4(6) . . . . ?
N20 Ag2 N4 C23 107.1(4) 1_545 . . . ?
N10 Ag2 N4 C23 -20.5(5) 1_756 . . . ?
N19 Ag2 N4 C23 -124.8(4) 1_655 . . . ?
N20 Ag2 N4 C22 -77.5(5) 1_545 . . . ?
N10 Ag2 N4 C22 154.9(4) 1_756 . . . ?
N19 Ag2 N4 C22 50.6(4) 1_655 . . . ?
N9 Ag1 N5 C28 11.2(4) 1_565 . . . ?
N14 Ag1 N5 C28 -139.7(4) . . . . ?
N15 Ag1 N5 C28 112.8(4) 1_665 . . . ?
N9 Ag1 N5 C27 -171.2(3) 1_565 . . . ?
N14 Ag1 N5 C27 37.8(3) . . . . ?
N15 Ag1 N5 C27 -69.7(3) 1_665 . . . ?
N12 Fe1 N6 C30 -7.8(4) . . . . ?
N7 Fe1 N6 C30 175.1(4) . . . . ?
N13 Fe1 N6 C30 73.6(4) . . . . ?
N11 Fe1 N6 C30 -89.4(4) . . . . ?
N8 Fe1 N6 C30 166.8(4) . . . . ?
N12 Fe1 N6 C36 178.4(3) . . . . ?
N7 Fe1 N6 C36 1.3(3) . . . . ?
N13 Fe1 N6 C36 -100.2(3) . . . . ?
N11 Fe1 N6 C36 96.8(3) . . . . ?
N8 Fe1 N6 C36 -6.9(6) . . . . ?
N13 Fe1 N7 C41 -93.2(3) . . . . ?
N11 Fe1 N7 C41 83.2(3) . . . . ?
N6 Fe1 N7 C41 177.8(3) . . . . ?
N8 Fe1 N7 C41 -4.7(3) . . . . ?
N13 Fe1 N7 C37 91.4(3) . . . . ?
N11 Fe1 N7 C37 -92.2(3) . . . . ?
N6 Fe1 N7 C37 2.4(3) . . . . ?
N8 Fe1 N7 C37 179.9(3) . . . . ?
N12 Fe1 N8 C48 5.7(4) . . . . ?
N7 Fe1 N8 C48 -177.2(4) . . . . ?
N13 Fe1 N8 C48 -75.6(4) . . . . ?
N11 Fe1 N8 C48 86.2(4) . . . . ?
N6 Fe1 N8 C48 -169.0(4) . . . . ?
N12 Fe1 N8 C42 -171.7(3) . . . . ?
N7 Fe1 N8 C42 5.5(3) . . . . ?
N13 Fe1 N8 C42 107.0(3) . . . . ?
N11 Fe1 N8 C42 -91.1(3) . . . . ?
N6 Fe1 N8 C42 13.7(6) . . . . ?
N12 Fe1 N11 C59 172.6(3) . . . . ?
N7 Fe1 N11 C59 -8.3(3) . . . . ?
N13 Fe1 N11 C59 160.4(4) . . . . ?
N6 Fe1 N11 C59 -90.0(3) . . . . ?
N8 Fe1 N11 C59 72.6(3) . . . . ?
N12 Fe1 N11 C65 2.7(3) . . . . ?
N7 Fe1 N11 C65 -178.2(3) . . . . ?
N13 Fe1 N11 C65 -9.5(6) . . . . ?
N6 Fe1 N11 C65 100.1(3) . . . . ?
N8 Fe1 N11 C65 -97.3(3) . . . . ?
N13 Fe1 N12 C66 176.9(3) . . . . ?
N11 Fe1 N12 C66 0.7(3) . . . . ?
N6 Fe1 N12 C66 -93.6(3) . . . . ?
N8 Fe1 N12 C66 88.1(3) . . . . ?
N13 Fe1 N12 C70 -2.0(3) . . . . ?
N11 Fe1 N12 C70 -178.2(3) . . . . ?
N6 Fe1 N12 C70 87.4(3) . . . . ?
N8 Fe1 N12 C70 -90.9(3) . . . . ?
N12 Fe1 N13 C77 -175.7(4) . . . . ?
N7 Fe1 N13 C77 5.0(4) . . . . ?
N11 Fe1 N13 C77 -163.6(4) . . . . ?
N6 Fe1 N13 C77 86.1(3) . . . . ?
N8 Fe1 N13 C77 -76.0(3) . . . . ?
N12 Fe1 N13 C71 0.3(3) . . . . ?
N7 Fe1 N13 C71 -179.0(3) . . . . ?
N11 Fe1 N13 C71 12.5(6) . . . . ?
N6 Fe1 N13 C71 -97.8(3) . . . . ?
N8 Fe1 N13 C71 100.1(3) . . . . ?
N9 Ag1 N14 C80 -61.1(5) 1_565 . . . ?
N5 Ag1 N14 C80 75.7(4) . . . . ?
N15 Ag1 N14 C80 172.8(4) 1_665 . . . ?
N9 Ag1 N14 C81 126.8(4) 1_565 . . . ?
N5 Ag1 N14 C81 -96.4(4) . . . . ?
N15 Ag1 N14 C81 0.7(4) 1_665 . . . ?
N2 Fe2 N16 C88 1.4(4) . . . . ?
N17 Fe2 N16 C88 -178.3(4) . . . . ?
N18 Fe2 N16 C88 -167.7(4) . . . . ?
N3 Fe2 N16 C88 -79.4(3) . . . . ?
N1 Fe2 N16 C88 82.9(3) . . . . ?
N2 Fe2 N16 C94 176.6(3) . . . . ?
N17 Fe2 N16 C94 -3.0(3) . . . . ?
N18 Fe2 N16 C94 7.5(6) . . . . ?
N3 Fe2 N16 C94 95.8(3) . . . . ?
N1 Fe2 N16 C94 -101.9(3) . . . . ?
N18 Fe2 N17 C95 -176.1(3) . . . . ?
N16 Fe2 N17 C95 0.7(3) . . . . ?
N3 Fe2 N17 C95 -87.7(3) . . . . ?
N1 Fe2 N17 C95 89.7(3) . . . . ?
N18 Fe2 N17 C99 1.1(3) . . . . ?
N16 Fe2 N17 C99 177.9(3) . . . . ?
N3 Fe2 N17 C99 89.6(3) . . . . ?
N1 Fe2 N17 C99 -93.1(3) . . . . ?
N2 Fe2 N18 C106 -9.6(3) . . . . ?
N17 Fe2 N18 C106 170.2(3) . . . . ?
N16 Fe2 N18 C106 159.6(4) . . . . ?
N3 Fe2 N18 C106 71.3(3) . . . . ?
N1 Fe2 N18 C106 -91.7(3) . . . . ?
N2 Fe2 N18 C100 -177.8(3) . . . . ?
N17 Fe2 N18 C100 2.0(3) . . . . ?
N16 Fe2 N18 C100 -8.6(6) . . . . ?
N3 Fe2 N18 C100 -96.9(3) . . . . ?
N1 Fe2 N18 C100 100.1(3) . . . . ?
C7 N1 C1 C2 1.9(6) . . . . ?
Fe2 N1 C1 C2 -169.7(3) . . . . ?
C3 O1 C2 C1 -176.8(4) . . . . ?
C3 O1 C2 C5 -0.2(5) . . . . ?
N1 C1 C2 O1 174.3(4) . . . . ?
N1 C1 C2 C5 -1.8(7) . . . . ?
C2 O1 C3 C4 0.4(5) . . . . ?
C2 O1 C3 C20 175.5(4) . . . . ?
O1 C3 C4 C5 -0.5(6) . . . . ?
C20 C3 C4 C5 -174.6(5) . . . . ?
O1 C2 C5 C6 -176.3(4) . . . . ?
C1 C2 C5 C6 0.4(7) . . . . ?
O1 C2 C5 C4 -0.1(5) . . . . ?
C1 C2 C5 C4 176.6(4) . . . . ?
C3 C4 C5 C2 0.3(5) . . . . ?
C3 C4 C5 C6 175.4(5) . . . . ?
C2 C5 C6 C7 0.9(6) . . . . ?
C4 C5 C6 C7 -173.8(5) . . . . ?
C1 N1 C7 C6 -0.6(6) . . . . ?
Fe2 N1 C7 C6 171.9(3) . . . . ?
C1 N1 C7 C8 -176.8(4) . . . . ?
Fe2 N1 C7 C8 -4.2(4) . . . . ?
C5 C6 C7 N1 -0.8(7) . . . . ?
C5 C6 C7 C8 174.9(4) . . . . ?
C12 N2 C8 C9 1.3(6) . . . . ?
Fe2 N2 C8 C9 175.8(3) . . . . ?
C12 N2 C8 C7 -179.6(3) . . . . ?
Fe2 N2 C8 C7 -5.0(4) . . . . ?
N1 C7 C8 N2 5.9(5) . . . . ?
C6 C7 C8 N2 -170.3(4) . . . . ?
N1 C7 C8 C9 -175.1(4) . . . . ?
C6 C7 C8 C9 8.8(7) . . . . ?
N2 C8 C9 C10 -0.3(7) . . . . ?
C7 C8 C9 C10 -179.3(4) . . . . ?
C8 C9 C10 C11 -1.2(7) . . . . ?
C9 C10 C11 C12 1.6(7) . . . . ?
C8 N2 C12 C11 -0.8(6) . . . . ?
Fe2 N2 C12 C11 -175.3(3) . . . . ?
C8 N2 C12 C13 179.8(3) . . . . ?
Fe2 N2 C12 C13 5.2(4) . . . . ?
C10 C11 C12 N2 -0.7(7) . . . . ?
C10 C11 C12 C13 178.7(4) . . . . ?
C19 N3 C13 C14 -2.9(6) . . . . ?
Fe2 N3 C13 C14 175.4(3) . . . . ?
C19 N3 C13 C12 176.3(4) . . . . ?
Fe2 N3 C13 C12 -5.3(4) . . . . ?
N2 C12 C13 C14 179.6(4) . . . . ?
C11 C12 C13 C14 0.2(7) . . . . ?
N2 C12 C13 N3 0.4(5) . . . . ?
C11 C12 C13 N3 -179.0(4) . . . . ?
N3 C13 C14 C15 2.3(6) . . . . ?
C12 C13 C14 C15 -176.9(4) . . . . ?
C13 C14 C15 C18 0.0(6) . . . . ?
C13 C14 C15 C16 179.5(5) . . . . ?
C18 C15 C16 C17 1.0(5) . . . . ?
C14 C15 C16 C17 -178.5(5) . . . . ?
C15 C16 C17 O2 -0.5(5) . . . . ?
C15 C16 C17 C25 177.6(4) . . . . ?
C18 O2 C17 C16 -0.1(5) . . . . ?
C18 O2 C17 C25 -178.6(3) . . . . ?
C17 O2 C18 C19 -178.9(4) . . . . ?
C17 O2 C18 C15 0.8(4) . . . . ?
C14 C15 C18 C19 -1.8(6) . . . . ?
C16 C15 C18 C19 178.6(4) . . . . ?
C14 C15 C18 O2 178.5(4) . . . . ?
C16 C15 C18 O2 -1.1(5) . . . . ?
C13 N3 C19 C18 1.1(6) . . . . ?
Fe2 N3 C19 C18 -177.0(3) . . . . ?
O2 C18 C19 N3 -179.1(4) . . . . ?
C15 C18 C19 N3 1.2(7) . . . . ?
C4 C3 C20 C21 -177.4(5) . . . . ?
O1 C3 C20 C21 8.6(7) . . . . ?
C4 C3 C20 C24 2.5(8) . . . . ?
O1 C3 C20 C24 -171.5(5) . . . . ?
C24 C20 C21 C22 0.3(8) . . . . ?
C3 C20 C21 C22 -179.8(5) . . . . ?
C23 N4 C22 C21 -0.3(8) . . . . ?
Ag2 N4 C22 C21 -175.9(4) . . . . ?
C20 C21 C22 N4 0.6(9) . . . . ?
C22 N4 C23 C24 -1.0(8) . . . . ?
Ag2 N4 C23 C24 174.5(4) . . . . ?
N4 C23 C24 C20 1.9(9) . . . . ?
C21 C20 C24 C23 -1.5(8) . . . . ?
C3 C20 C24 C23 178.7(5) . . . . ?
C16 C17 C25 C26 -170.0(5) . . . . ?
O2 C17 C25 C26 8.1(6) . . . . ?
C16 C17 C25 C29 9.1(7) . . . . ?
O2 C17 C25 C29 -172.8(4) . . . . ?
C29 C25 C26 C27 -0.9(7) . . . . ?
C17 C25 C26 C27 178.3(4) . . . . ?
C28 N5 C27 C26 -0.9(7) . . . . ?
Ag1 N5 C27 C26 -178.7(4) . . . . ?
C25 C26 C27 N5 1.8(8) . . . . ?
C27 N5 C28 C29 -0.8(7) . . . . ?
Ag1 N5 C28 C29 176.7(3) . . . . ?
N5 C28 C29 C25 1.7(7) . . . . ?
C26 C25 C29 C28 -0.7(6) . . . . ?
C17 C25 C29 C28 -179.8(4) . . . . ?
C36 N6 C30 C31 1.4(6) . . . . ?
Fe1 N6 C30 C31 -172.1(3) . . . . ?
C32 O3 C31 C30 -178.4(4) . . . . ?
C32 O3 C31 C34 1.2(5) . . . . ?
N6 C30 C31 O3 177.2(4) . . . . ?
N6 C30 C31 C34 -2.4(7) . . . . ?
C31 O3 C32 C33 -1.5(5) . . . . ?
C31 O3 C32 C49 179.3(4) . . . . ?
O3 C32 C33 C34 1.2(5) . . . . ?
C49 C32 C33 C34 -179.8(5) . . . . ?
O3 C31 C34 C35 -179.0(4) . . . . ?
C30 C31 C34 C35 0.6(7) . . . . ?
O3 C31 C34 C33 -0.5(5) . . . . ?
C30 C31 C34 C33 179.1(4) . . . . ?
C32 C33 C34 C35 177.6(5) . . . . ?
C32 C33 C34 C31 -0.4(5) . . . . ?
C31 C34 C35 C36 1.9(6) . . . . ?
C33 C34 C35 C36 -175.9(5) . . . . ?
C34 C35 C36 N6 -2.9(6) . . . . ?
C34 C35 C36 C37 176.9(4) . . . . ?
C30 N6 C36 C35 1.2(6) . . . . ?
Fe1 N6 C36 C35 175.5(3) . . . . ?
C30 N6 C36 C37 -178.6(4) . . . . ?
Fe1 N6 C36 C37 -4.4(4) . . . . ?
C41 N7 C37 C38 0.6(6) . . . . ?
Fe1 N7 C37 C38 175.9(4) . . . . ?
C41 N7 C37 C36 179.3(4) . . . . ?
Fe1 N7 C37 C36 -5.4(5) . . . . ?
C35 C36 C37 N7 -173.7(4) . . . . ?
N6 C36 C37 N7 6.2(5) . . . . ?
C35 C36 C37 C38 4.9(7) . . . . ?
N6 C36 C37 C38 -175.2(4) . . . . ?
N7 C37 C38 C39 0.4(7) . . . . ?
C36 C37 C38 C39 -178.1(5) . . . . ?
C37 C38 C39 C40 -0.4(8) . . . . ?
C38 C39 C40 C41 -0.6(8) . . . . ?
C37 N7 C41 C40 -1.6(6) . . . . ?
Fe1 N7 C41 C40 -176.9(3) . . . . ?
C37 N7 C41 C42 178.3(4) . . . . ?
Fe1 N7 C41 C42 3.0(5) . . . . ?
C39 C40 C41 N7 1.6(7) . . . . ?
C39 C40 C41 C42 -178.3(5) . . . . ?
C48 N8 C42 C43 -2.8(6) . . . . ?
Fe1 N8 C42 C43 174.7(3) . . . . ?
C48 N8 C42 C41 177.1(4) . . . . ?
Fe1 N8 C42 C41 -5.4(4) . . . . ?
N7 C41 C42 N8 1.8(5) . . . . ?
C40 C41 C42 N8 -178.4(4) . . . . ?
N7 C41 C42 C43 -178.3(4) . . . . ?
C40 C41 C42 C43 1.5(7) . . . . ?
N8 C42 C43 C44 1.3(7) . . . . ?
C41 C42 C43 C44 -178.6(4) . . . . ?
C42 C43 C44 C47 2.1(6) . . . . ?
C42 C43 C44 C45 -179.4(5) . . . . ?
C43 C44 C45 C46 -177.8(5) . . . . ?
C47 C44 C45 C46 0.8(5) . . . . ?
C44 C45 C46 O4 -0.4(5) . . . . ?
C44 C45 C46 C54 175.0(4) . . . . ?
C47 O4 C46 C45 -0.2(5) . . . . ?
C47 O4 C46 C54 -176.5(4) . . . . ?
C46 O4 C47 C48 -177.0(4) . . . . ?
C46 O4 C47 C44 0.8(5) . . . . ?
C43 C44 C47 O4 178.0(4) . . . . ?
C45 C44 C47 O4 -1.0(5) . . . . ?
C43 C44 C47 C48 -4.3(7) . . . . ?
C45 C44 C47 C48 176.8(4) . . . . ?
C42 N8 C48 C47 0.7(6) . . . . ?
Fe1 N8 C48 C47 -176.5(3) . . . . ?
O4 C47 C48 N8 -179.6(4) . . . . ?
C44 C47 C48 N8 2.9(7) . . . . ?
C33 C32 C49 C50 -163.8(5) . . . . ?
O3 C32 C49 C50 15.2(7) . . . . ?
C33 C32 C49 C53 17.8(8) . . . . ?
O3 C32 C49 C53 -163.3(4) . . . . ?
C53 C49 C50 C51 1.8(7) . . . . ?
C32 C49 C50 C51 -176.7(5) . . . . ?
C52 N9 C51 C50 -2.1(8) . . . . ?
Ag1 N9 C51 C50 172.4(4) 1_545 . . . ?
C49 C50 C51 N9 0.6(8) . . . . ?
C51 N9 C52 C53 1.3(7) . . . . ?
Ag1 N9 C52 C53 -173.0(4) 1_545 . . . ?
N9 C52 C53 C49 1.0(7) . . . . ?
C50 C49 C53 C52 -2.5(7) . . . . ?
C32 C49 C53 C52 176.0(4) . . . . ?
C45 C46 C54 C55 -155.7(5) . . . . ?
O4 C46 C54 C55 19.6(6) . . . . ?
C45 C46 C54 C58 24.9(7) . . . . ?
O4 C46 C54 C58 -159.8(4) . . . . ?
C58 C54 C55 C56 -1.3(6) . . . . ?
C46 C54 C55 C56 179.2(4) . . . . ?
C57 N10 C56 C55 -1.0(6) . . . . ?
Ag2 N10 C56 C55 178.6(4) 1_354 . . . ?
C54 C55 C56 N10 1.6(7) . . . . ?
C56 N10 C57 C58 0.2(7) . . . . ?
Ag2 N10 C57 C58 -179.2(3) 1_354 . . . ?
N10 C57 C58 C54 -0.1(7) . . . . ?
C55 C54 C58 C57 0.7(6) . . . . ?
C46 C54 C58 C57 -179.9(4) . . . . ?
C65 N11 C59 C60 2.7(6) . . . . ?
Fe1 N11 C59 C60 -166.9(3) . . . . ?
N11 C59 C60 O5 172.3(4) . . . . ?
N11 C59 C60 C63 -2.8(7) . . . . ?
C61 O5 C60 C59 -174.7(5) . . . . ?
C61 O5 C60 C63 0.9(5) . . . . ?
C60 O5 C61 C62 -2.1(6) . . . . ?
C60 O5 C61 C78 173.8(4) . . . . ?
O5 C61 C62 C63 2.6(6) . . . . ?
C78 C61 C62 C63 -172.3(6) . . . . ?
C59 C60 C63 C64 -0.1(7) . . . . ?
O5 C60 C63 C64 -175.9(4) . . . . ?
C59 C60 C63 C62 176.4(5) . . . . ?
O5 C60 C63 C62 0.7(5) . . . . ?
C61 C62 C63 C64 173.5(6) . . . . ?
C61 C62 C63 C60 -1.9(6) . . . . ?
C60 C63 C64 C65 3.0(7) . . . . ?
C62 C63 C64 C65 -172.1(6) . . . . ?
C59 N11 C65 C64 0.3(6) . . . . ?
Fe1 N11 C65 C64 170.9(3) . . . . ?
C59 N11 C65 C66 -175.8(4) . . . . ?
Fe1 N11 C65 C66 -5.2(4) . . . . ?
C63 C64 C65 N11 -3.1(7) . . . . ?
C63 C64 C65 C66 172.5(4) . . . . ?
C70 N12 C66 C67 -3.6(6) . . . . ?
Fe1 N12 C66 C67 177.5(3) . . . . ?
C70 N12 C66 C65 175.3(4) . . . . ?
Fe1 N12 C66 C65 -3.7(5) . . . . ?
N11 C65 C66 N12 5.6(5) . . . . ?
C64 C65 C66 N12 -170.4(4) . . . . ?
N11 C65 C66 C67 -175.6(4) . . . . ?
C64 C65 C66 C67 8.3(7) . . . . ?
N12 C66 C67 C68 1.6(7) . . . . ?
C65 C66 C67 C68 -177.1(4) . . . . ?
C66 C67 C68 C69 0.4(8) . . . . ?
C67 C68 C69 C70 -0.5(8) . . . . ?
C66 N12 C70 C69 3.5(6) . . . . ?
Fe1 N12 C70 C69 -177.6(3) . . . . ?
C66 N12 C70 C71 -175.8(4) . . . . ?
Fe1 N12 C70 C71 3.2(5) . . . . ?
C68 C69 C70 N12 -1.4(7) . . . . ?
C68 C69 C70 C71 177.7(5) . . . . ?
C77 N13 C71 C72 1.2(6) . . . . ?
Fe1 N13 C71 C72 -175.2(3) . . . . ?
C77 N13 C71 C70 177.5(4) . . . . ?
Fe1 N13 C71 C70 1.2(4) . . . . ?
N12 C70 C71 C72 173.7(4) . . . . ?
C69 C70 C71 C72 -5.5(7) . . . . ?
N12 C70 C71 N13 -2.7(5) . . . . ?
C69 C70 C71 N13 178.1(4) . . . . ?
N13 C71 C72 C73 -0.7(6) . . . . ?
C70 C71 C72 C73 -176.7(4) . . . . ?
C71 C72 C73 C76 -1.0(6) . . . . ?
C71 C72 C73 C74 178.1(5) . . . . ?
C76 C73 C74 C75 -1.3(5) . . . . ?
C72 C73 C74 C75 179.5(5) . . . . ?
C73 C74 C75 O6 0.6(5) . . . . ?
C73 C74 C75 C83 -176.4(5) . . . . ?
C76 O6 C75 C74 0.3(5) . . . . ?
C76 O6 C75 C83 177.9(4) . . . . ?
C75 O6 C76 C77 177.3(4) . . . . ?
C75 O6 C76 C73 -1.2(5) . . . . ?
C72 C73 C76 C77 2.4(7) . . . . ?
C74 C73 C76 C77 -176.9(4) . . . . ?
C72 C73 C76 O6 -179.1(4) . . . . ?
C74 C73 C76 O6 1.6(5) . . . . ?
C71 N13 C77 C76 0.1(6) . . . . ?
Fe1 N13 C77 C76 176.0(3) . . . . ?
O6 C76 C77 N13 179.7(4) . . . . ?
C73 C76 C77 N13 -2.0(7) . . . . ?
C62 C61 C78 C82 -15.0(9) . . . . ?
O5 C61 C78 C82 170.3(5) . . . . ?
C62 C61 C78 C79 160.0(6) . . . . ?
O5 C61 C78 C79 -14.7(8) . . . . ?
C82 C78 C79 C80 -1.3(8) . . . . ?
C61 C78 C79 C80 -176.3(5) . . . . ?
C81 N14 C80 C79 0.2(9) . . . . ?
Ag1 N14 C80 C79 -172.1(5) . . . . ?
C78 C79 C80 N14 0.6(9) . . . . ?
C80 N14 C81 C82 -0.3(8) . . . . ?
Ag1 N14 C81 C82 172.3(4) . . . . ?
C79 C78 C82 C81 1.2(8) . . . . ?
C61 C78 C82 C81 176.3(5) . . . . ?
N14 C81 C82 C78 -0.4(9) . . . . ?
C74 C75 C83 C84 152.3(5) . . . . ?
O6 C75 C83 C84 -24.6(6) . . . . ?
C74 C75 C83 C87 -27.1(8) . . . . ?
O6 C75 C83 C87 156.0(4) . . . . ?
C87 C83 C84 C85 2.1(6) . . . . ?
C75 C83 C84 C85 -177.2(4) . . . . ?
C86 N15 C85 C84 1.0(7) . . . . ?
Ag1 N15 C85 C84 -168.3(4) 1_445 . . . ?
C83 C84 C85 N15 -2.0(7) . . . . ?
C85 N15 C86 C87 -0.2(7) . . . . ?
Ag1 N15 C86 C87 166.1(3) 1_445 . . . ?
N15 C86 C87 C83 0.5(7) . . . . ?
C84 C83 C87 C86 -1.5(7) . . . . ?
C75 C83 C87 C86 177.9(4) . . . . ?
C94 N16 C88 C89 -1.8(6) . . . . ?
Fe2 N16 C88 C89 173.2(3) . . . . ?
C90 O7 C89 C88 175.6(4) . . . . ?
C90 O7 C89 C92 -2.1(5) . . . . ?
N16 C88 C89 O7 -178.0(4) . . . . ?
N16 C88 C89 C92 -0.6(7) . . . . ?
C89 O7 C90 C91 2.0(5) . . . . ?
C89 O7 C90 C107 179.5(4) . . . . ?
O7 C90 C91 C92 -1.1(6) . . . . ?
C107 C90 C91 C92 -178.1(5) . . . . ?
O7 C89 C92 C93 -179.9(4) . . . . ?
C88 C89 C92 C93 2.3(7) . . . . ?
O7 C89 C92 C91 1.5(5) . . . . ?
C88 C89 C92 C91 -176.3(4) . . . . ?
C90 C91 C92 C89 -0.3(6) . . . . ?
C90 C91 C92 C93 -178.4(6) . . . . ?
C89 C92 C93 C94 -1.6(7) . . . . ?
C91 C92 C93 C94 176.4(5) . . . . ?
C88 N16 C94 C93 2.5(6) . . . . ?
Fe2 N16 C94 C93 -173.1(4) . . . . ?
C88 N16 C94 C95 -179.8(4) . . . . ?
Fe2 N16 C94 C95 4.7(4) . . . . ?
C92 C93 C94 N16 -0.7(7) . . . . ?
C92 C93 C94 C95 -178.2(4) . . . . ?
C99 N17 C95 C96 2.6(6) . . . . ?
Fe2 N17 C95 C96 179.8(3) . . . . ?
C99 N17 C95 C94 -175.5(4) . . . . ?
Fe2 N17 C95 C94 1.7(5) . . . . ?
N16 C94 C95 N17 -4.1(5) . . . . ?
C93 C94 C95 N17 173.6(4) . . . . ?
N16 C94 C95 C96 177.9(4) . . . . ?
C93 C94 C95 C96 -4.4(7) . . . . ?
N17 C95 C96 C97 -0.5(7) . . . . ?
C94 C95 C96 C97 177.4(5) . . . . ?
C95 C96 C97 C98 -1.3(8) . . . . ?
C96 C97 C98 C99 1.0(8) . . . . ?
C95 N17 C99 C98 -2.9(6) . . . . ?
Fe2 N17 C99 C98 179.9(3) . . . . ?
C95 N17 C99 C100 173.4(4) . . . . ?
Fe2 N17 C99 C100 -3.8(4) . . . . ?
C97 C98 C99 N17 1.0(7) . . . . ?
C97 C98 C99 C100 -174.7(4) . . . . ?
C106 N18 C100 C101 1.6(6) . . . . ?
Fe2 N18 C100 C101 170.7(3) . . . . ?
C106 N18 C100 C99 -173.5(3) . . . . ?
Fe2 N18 C100 C99 -4.4(4) . . . . ?
N17 C99 C100 C101 -169.9(4) . . . . ?
C98 C99 C100 C101 6.2(7) . . . . ?
N17 C99 C100 N18 5.2(5) . . . . ?
C98 C99 C100 N18 -178.8(4) . . . . ?
N18 C100 C101 C102 -3.5(6) . . . . ?
C99 C100 C101 C102 171.1(4) . . . . ?
C100 C101 C102 C105 2.7(6) . . . . ?
C100 C101 C102 C103 -170.9(5) . . . . ?
C101 C102 C103 C104 173.2(5) . . . . ?
C105 C102 C103 C104 -0.9(5) . . . . ?
C102 C103 C104 O8 0.9(5) . . . . ?
C102 C103 C104 C112 -177.7(5) . . . . ?
C105 O8 C104 C103 -0.5(5) . . . . ?
C105 O8 C104 C112 178.4(4) . . . . ?
C104 O8 C105 C106 -174.5(4) . . . . ?
C104 O8 C105 C102 -0.1(5) . . . . ?
C101 C102 C105 O8 -174.8(4) . . . . ?
C103 C102 C105 O8 0.6(5) . . . . ?
C101 C102 C105 C106 -0.3(6) . . . . ?
C103 C102 C105 C106 175.1(4) . . . . ?
C100 N18 C106 C105 1.0(6) . . . . ?
Fe2 N18 C106 C105 -166.6(3) . . . . ?
O8 C105 C106 N18 172.1(4) . . . . ?
C102 C105 C106 N18 -1.7(6) . . . . ?
C91 C90 C107 C108 154.3(5) . . . . ?
O7 C90 C107 C108 -22.6(7) . . . . ?
C91 C90 C107 C111 -25.8(8) . . . . ?
O7 C90 C107 C111 157.3(4) . . . . ?
C111 C107 C108 C109 1.5(7) . . . . ?
C90 C107 C108 C109 -178.6(4) . . . . ?
C110 N19 C109 C108 2.4(7) . . . . ?
Ag2 N19 C109 C108 -167.7(4) 1_455 . . . ?
C107 C108 C109 N19 -2.8(7) . . . . ?
C109 N19 C110 C111 -0.9(7) . . . . ?
Ag2 N19 C110 C111 167.6(4) 1_455 . . . ?
N19 C110 C111 C107 -0.2(8) . . . . ?
C108 C107 C111 C110 -0.1(7) . . . . ?
C90 C107 C111 C110 -180.0(5) . . . . ?
C103 C104 C112 C113 174.0(6) . . . . ?
O8 C104 C112 C113 -4.6(7) . . . . ?
C103 C104 C112 C116 -5.6(8) . . . . ?
O8 C104 C112 C116 175.8(4) . . . . ?
C116 C112 C113 C114 -0.5(8) . . . . ?
C104 C112 C113 C114 179.9(5) . . . . ?
C115 N20 C114 C113 0.6(8) . . . . ?
Ag2 N20 C114 C113 -175.9(4) 1_565 . . . ?
C112 C113 C114 N20 -0.1(9) . . . . ?
C114 N20 C115 C116 -0.3(7) . . . . ?
Ag2 N20 C115 C116 176.2(4) 1_565 . . . ?
N20 C115 C116 C112 -0.3(7) . . . . ?
C113 C112 C116 C115 0.7(7) . . . . ?
C104 C112 C116 C115 -179.7(4) . . . . ?

_database_code_depnum_ccdc_archive 'CCDC 995865'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_L32FeCu
# SG1402

# start Validation Reply Form
_vrf_CHEMW03_L32FeCu             
;
PROBLEM: WARNING: The ratio of given/expected molecular weight as
RESPONSE: SQUEEZE used to account for disordered solvent, but formula 
includes the estimated solvent content of the crystal.  
See _refine_special_details.
;
_vrf_PLAT934_L32FeCu             
;
PROBLEM: Number of (Iobs-Icalc)/SigmaW > 10 Outliers ....          3 Check 
RESPONSE: Reconstructed precession images show a suggestion that a  
small contribution from a second fragment (twin) was present.  Twin 
integration did not give good data.  These reflections appear to be those 
most affected by the twin overlap, but were retained in the data.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C60 H37 Cu Fe N11 O4 3+, 3(F6 P -), 4.5(C2 H3 N)'
_chemical_formula_sum            'C69 H50.5 Cu F18 Fe N15.5 O4 P3'
_chemical_formula_weight         1715.03

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'
Cu Cu 0.3201 1.2651 '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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   14.9414(2)
_cell_length_b                   15.3956(2)
_cell_length_c                   18.3235(2)
_cell_angle_alpha                94.4451(12)
_cell_angle_beta                 91.6360(11)
_cell_angle_gamma                113.0082(14)
_cell_volume                     3860.05(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    160(2)
_cell_measurement_reflns_used    20758
_cell_measurement_theta_min      2.5360
_cell_measurement_theta_max      28.0550

_exptl_crystal_description       prism
_exptl_crystal_colour            'dark purple'
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_F_000             1734
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_absorpt_coefficient_mu    0.626
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.82011
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
CrysAlisPro, Version 1.171.37.31d (Agilent Technologies, 2014)
;

_exptl_special_details           
;
Solvent used: MeCN / EtOH
Cooling Device: Oxford Instruments Cryojet XL
Crystal mount: on a glass fibre
Frames collected: 898
Seconds exposure per frame: 50.0
Degrees rotation per frame: 0.5
Crystal-detector distance (mm): 55.0
Client: Janis Veliks
Sample code: JV-1-287  (SG1402)
;

_diffrn_ambient_temperature      160(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  
'Oxford Diffraction SuperNova, dual radiation diffractometer'
_diffrn_detector_area_resol_mean 10.3801
_diffrn_detector                 'Atlas CCD camera on \k goniostat'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            44801
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.234
_diffrn_reflns_theta_max         28.351
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.840
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.840
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.840
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             16211
_reflns_number_gt                12223
_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       
'CrysAlisPro, Version 1.171.37.31d (Agilent Technologies, 2014)'
_computing_cell_refinement       
'CrysAlisPro, Version 1.171.37.31d (Agilent Technologies, 2014)'
_computing_data_reduction        
'CrysAlisPro, Version 1.171.37.31d (Agilent Technologies, 2014)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL-2013 and PLATON (Spek, 2009)'

# 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 0.011 -0.011 0.489 754 133 ' '
2 0.500 0.500 0.500 108 26 ' '
_platon_squeeze_details          
; See _refine_special_details
;


_refine_special_details          
;
The asymmetric unit contains one repeat of the chemically unique portion 
of the polymeric cation, four sites for PF6- anions (one sits on an 
inversion centre and another site appears to be only half occupied, thus 
giving 3PF6- per asymmetric unit overall), one defined MeCN solvent 
molecule, and two cavities situated about centres of inversion containing 
disordered solvent molecules which are assumed to also be MeCN.  No 
residual electron density peaks in the cavities could be definitively 
recognised as being representative of a solvent molecule.  Therefore 
their contribution to the diffraction data was removed by using the SQUEEZE 
procedure of the program PLATON.  Each unit cell contains two 
centrosymmetric cavities with volumes of 754 and 108 Å³.  The 
electron count in each cavity was calculated to be approximately 133 e 
and 26 e, respectively. Assuming all of the solvent molecules in the 
cavities are MeCN, this corresponds with 7 MeCN molecules, to give, 
together with the defined MeCn molecule in the model, a total of 9 molecules 
of MeCN in the unit cell.  The reported empirical formula, formula weight, 
density, linear absorption coefficient and F(000) were calculated accordingly.

The pyridine ring not coordinated to a metal atom and the MeCN ligand are 
disordered over two orientations.  Two sets of positions were defined for 
each disordered group and the site occupation factors of the major 
orientations refined to 0.678(7) and 0.503(9), respectively. The PF6- 
anion sitting on an inversion centre and the half-occupancy anion are 
probably also be disordered but were not modelled as such. Similarity 
restraints were applied to all P-F and F...F distances in all anions and to 
the chemically equivalent bond lengths and angles involving all disordered 
atoms in the ligands.  The two orientations of the disordered pyridine 
ring were restrained to be planar and C-C, C-N and N...C distance 
restraints were applied to the atoms of the disordered MeCN ligand. 
Neighbouring atoms within and between each orientation of the disordered 
groups were restrained to have similar atomic displacement parameters. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1266P)²+1.64P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   'geom & difmap'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16211
_refine_ls_number_parameters     1028
_refine_ls_number_restraints     1021
_refine_ls_R_factor_all          0.0820
_refine_ls_R_factor_gt           0.0643
_refine_ls_wR_factor_ref         0.2069
_refine_ls_wR_factor_gt          0.1931
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.106
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.015
_refine_diff_density_min         -0.797
_refine_diff_density_rms         0.096

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
Cu1 Cu 1.39329(3) 0.45815(3) 0.73001(2) 0.03413(13) Uani 1 1 d . . . . .
Fe1 Fe 0.80515(3) 0.13198(3) 0.19596(2) 0.02410(13) Uani 1 1 d . . . . .
O1 O 0.61549(16) -0.14828(15) -0.01652(11) 0.0311(5) Uani 1 1 d . . . . .
O2 O 1.05071(17) 0.29835(16) 0.43400(12) 0.0366(5) Uani 1 1 d . . . . .
O3 O 0.5061(2) 0.1303(2) 0.35398(15) 0.0516(7) Uani 1 1 d . . . . .
O4 O 1.08610(17) 0.26425(16) 0.00684(13) 0.0360(5) Uani 1 1 d . . . . .
N1 N 0.71919(18) 0.06537(18) 0.10808(13) 0.0270(5) Uani 1 1 d . . . . .
N2 N 0.78327(18) 0.23539(17) 0.16237(13) 0.0253(5) Uani 1 1 d . . . . .
N3 N 0.88598(19) 0.23171(17) 0.27223(14) 0.0275(5) Uani 1 1 d . . . . .
N4 N 0.4554(2) -0.41208(19) -0.21439(14) 0.0335(6) Uani 1 1 d . . . . .
N5 N 1.2895(2) 0.4425(2) 0.64977(16) 0.0388(7) Uani 1 1 d . . . . .
N6 N 0.69811(19) 0.08758(18) 0.26159(13) 0.0287(5) Uani 1 1 d . . . . .
N7 N 0.82488(18) 0.02622(17) 0.22597(13) 0.0259(5) Uani 1 1 d . . . . .
N8 N 0.92062(19) 0.14456(18) 0.14103(14) 0.0275(5) Uani 1 1 d . . . . .
N10 N 1.3134(2) 0.37333(19) -0.19250(15) 0.0328(6) Uani 1 1 d . . . . .
C1 C 0.6936(2) -0.0258(2) 0.08363(16) 0.0287(6) Uani 1 1 d . . . . .
H1 H 0.7106 -0.0668 0.1120 0.034 Uiso 1 1 calc R U . . .
C2 C 0.6423(2) -0.0591(2) 0.01696(16) 0.0277(6) Uani 1 1 d . . . . .
C3 C 0.5702(2) -0.1481(2) -0.08372(17) 0.0310(7) Uani 1 1 d . . . . .
C4 C 0.5672(2) -0.0632(2) -0.09203(18) 0.0335(7) Uani 1 1 d . . . . .
H4 H 0.5394 -0.0464 -0.1332 0.040 Uiso 1 1 calc R U . . .
C5 C 0.6139(2) -0.0031(2) -0.02663(17) 0.0293(6) Uani 1 1 d . . . . .
C6 C 0.6391(2) 0.0918(2) 0.00009(18) 0.0319(7) Uani 1 1 d . . . . .
H6 H 0.6209 0.1334 -0.0267 0.038 Uiso 1 1 calc R U . . .
C7 C 0.6913(2) 0.1222(2) 0.06683(16) 0.0269(6) Uani 1 1 d . . . . .
C8 C 0.7271(2) 0.2213(2) 0.09990(16) 0.0279(6) Uani 1 1 d . . . . .
C9 C 0.7102(3) 0.2958(2) 0.07399(19) 0.0360(7) Uani 1 1 d . . . . .
H9 H 0.6698 0.2863 0.0306 0.043 Uiso 1 1 calc R U . . .
C10 C 0.7536(3) 0.3850(2) 0.1127(2) 0.0414(8) Uani 1 1 d . . . . .
H10 H 0.7428 0.4370 0.0956 0.050 Uiso 1 1 calc R U . . .
C11 C 0.8122(3) 0.3985(2) 0.17567(19) 0.0374(8) Uani 1 1 d . . . . .
H11 H 0.8424 0.4594 0.2020 0.045 Uiso 1 1 calc R U . . .
C12 C 0.8260(2) 0.3210(2) 0.19965(17) 0.0284(6) Uani 1 1 d . . . . .
C13 C 0.8870(2) 0.3204(2) 0.26394(17) 0.0294(6) Uani 1 1 d . . . . .
C14 C 0.9407(2) 0.3998(2) 0.31010(17) 0.0321(7) Uani 1 1 d . . . . .
H14 H 0.9399 0.4599 0.3027 0.039 Uiso 1 1 calc R U . . .
C15 C 0.9966(2) 0.3888(2) 0.36837(18) 0.0326(7) Uani 1 1 d . . . . .
C16 C 1.0616(2) 0.4486(2) 0.42791(18) 0.0357(7) Uani 1 1 d . . . . .
H16 H 1.0799 0.5148 0.4390 0.043 Uiso 1 1 calc R U . . .
C17 C 1.0913(3) 0.3911(2) 0.46483(19) 0.0375(8) Uani 1 1 d . . . . .
C18 C 0.9928(2) 0.2983(2) 0.37523(18) 0.0336(7) Uani 1 1 d . . . . .
C19 C 0.9383(2) 0.2202(2) 0.32732(17) 0.0303(7) Uani 1 1 d . . . . .
H19 H 0.9384 0.1596 0.3338 0.036 Uiso 1 1 calc R U . . .
C20 C 0.5331(2) -0.2387(2) -0.12853(17) 0.0302(7) Uani 1 1 d . . . . .
C21 C 0.5161(3) -0.3223(2) -0.09797(19) 0.0425(9) Uani 1 1 d . . . . .
H21 H 0.5312 -0.3218 -0.0472 0.051 Uiso 1 1 calc R U . . .
C22 C 0.4768(3) -0.4072(3) -0.14229(19) 0.0422(8) Uani 1 1 d . . . . .
H22 H 0.4644 -0.4646 -0.1206 0.051 Uiso 1 1 calc R U . . .
C23 C 0.4744(3) -0.3305(2) -0.24345(19) 0.0388(8) Uani 1 1 d . . . . .
H23 H 0.4602 -0.3328 -0.2946 0.047 Uiso 1 1 calc R U . . .
C24 C 0.5134(2) -0.2435(2) -0.20367(18) 0.0361(7) Uani 1 1 d . . . . .
H24 H 0.5268 -0.1873 -0.2272 0.043 Uiso 1 1 calc R U . . .
C25 C 1.1580(3) 0.4085(2) 0.52871(19) 0.0378(8) Uani 1 1 d . . . . .
C26 C 1.1882(3) 0.3389(3) 0.5495(2) 0.0474(9) Uani 1 1 d . . . . .
H26 H 1.1637 0.2780 0.5229 0.057 Uiso 1 1 calc R U . . .
C27 C 1.2536(3) 0.3589(3) 0.6087(2) 0.0460(9) Uani 1 1 d . . . . .
H27 H 1.2747 0.3109 0.6213 0.055 Uiso 1 1 calc R U . . .
C28 C 1.2571(3) 0.5072(3) 0.6309(2) 0.0421(8) Uani 1 1 d . . . . .
H28 H 1.2805 0.5666 0.6597 0.051 Uiso 1 1 calc R U . . .
C29 C 1.1919(3) 0.4937(3) 0.5723(2) 0.0415(8) Uani 1 1 d . . . . .
H29 H 1.1705 0.5422 0.5620 0.050 Uiso 1 1 calc R U . . .
C30 C 0.6397(2) 0.1315(2) 0.28016(17) 0.0335(7) Uani 1 1 d . . . . .
H30 H 0.6471 0.1894 0.2611 0.040 Uiso 1 1 calc R U . . .
C31 C 0.5686(3) 0.0912(3) 0.3272(2) 0.0402(8) Uani 1 1 d . . . . .
C32 C 0.4495(3) 0.0670(3) 0.3995(2) 0.0504(10) Uani 1 1 d D . . . .
C33 C 0.4723(3) -0.0103(3) 0.4011(2) 0.0423(8) Uani 1 1 d . . . . .
H33 H 0.4416 -0.0639 0.4274 0.051 Uiso 1 1 calc R U . . .
C34 C 0.5518(3) 0.0057(2) 0.35508(19) 0.0367(7) Uani 1 1 d . . . . .
C35 C 0.6137(2) -0.0389(2) 0.33624(18) 0.0342(7) Uani 1 1 d . . . . .
H35 H 0.6063 -0.0974 0.3543 0.041 Uiso 1 1 calc R U . . .
C36 C 0.6862(2) 0.0042(2) 0.29054(17) 0.0299(7) Uani 1 1 d . . . . .
C37 C 0.7605(2) -0.0312(2) 0.26900(16) 0.0284(6) Uani 1 1 d . . . . .
C38 C 0.7697(3) -0.1134(2) 0.28789(19) 0.0372(7) Uani 1 1 d . . . . .
H38 H 0.7244 -0.1546 0.3179 0.045 Uiso 1 1 calc R U . . .
C39 C 0.8461(3) -0.1338(2) 0.2621(2) 0.0401(8) Uani 1 1 d . . . . .
H39 H 0.8544 -0.1886 0.2757 0.048 Uiso 1 1 calc R U . . .
C40 C 0.9102(3) -0.0756(2) 0.21703(19) 0.0374(7) Uani 1 1 d . . . . .
H40 H 0.9621 -0.0901 0.1987 0.045 Uiso 1 1 calc R U . . .
C41 C 0.8974(2) 0.0052(2) 0.19877(17) 0.0291(6) Uani 1 1 d . . . . .
C42 C 0.9547(2) 0.0742(2) 0.14925(17) 0.0297(6) Uani 1 1 d . . . . .
C43 C 1.0313(3) 0.0683(2) 0.11226(19) 0.0372(8) Uani 1 1 d . . . . .
H43 H 1.0536 0.0194 0.1193 0.045 Uiso 1 1 calc R U . . .
C44 C 1.0748(2) 0.1357(2) 0.06448(19) 0.0350(7) Uani 1 1 d . . . . .
C45 C 1.1505(3) 0.1542(3) 0.0145(2) 0.0404(8) Uani 1 1 d . . . . .
H45 H 1.1903 0.1195 0.0063 0.049 Uiso 1 1 calc R U . . .
C46 C 1.1540(2) 0.2307(2) -0.01882(19) 0.0345(7) Uani 1 1 d . . . . .
C47 C 1.0385(2) 0.2055(2) 0.05790(18) 0.0339(7) Uani 1 1 d . . . . .
C48 C 0.9632(2) 0.2113(2) 0.09630(18) 0.0317(7) Uani 1 1 d . . . . .
H48 H 0.9421 0.2614 0.0912 0.038 Uiso 1 1 calc R U . . .
C49 C 0.3872(5) 0.1016(6) 0.4440(4) 0.0569(13) Uani 0.678(7) 1 d D U P A 1
C50 C 0.4009(5) 0.1953(5) 0.4523(3) 0.0652(15) Uani 0.678(7) 1 d D U P A 1
H50 H 0.4520 0.2414 0.4295 0.078 Uiso 0.678(7) 1 calc R U P A 1
C51 C 0.3385(6) 0.2213(5) 0.4949(4) 0.0724(15) Uani 0.678(7) 1 d D U P A 1
H51 H 0.3490 0.2865 0.5005 0.087 Uiso 0.678(7) 1 calc R U P A 1
C52 C 0.2538(6) 0.0702(5) 0.5202(5) 0.0600(14) Uani 0.678(7) 1 d D U P A 1
H52 H 0.2025 0.0258 0.5441 0.072 Uiso 0.678(7) 1 calc R U P A 1
C53 C 0.3122(7) 0.0369(6) 0.4794(6) 0.0559(12) Uani 0.678(7) 1 d D U P A 1
H53 H 0.3014 -0.0283 0.4756 0.067 Uiso 0.678(7) 1 calc R U P A 1
N9 N 0.2654(5) 0.1617(5) 0.5282(4) 0.0661(13) Uani 0.678(7) 1 d D U P A 1
C49A C 0.3722(10) 0.0893(11) 0.4341(9) 0.0583(17) Uani 0.322(7) 1 d D U P A 2
C50A C 0.3573(9) 0.1693(10) 0.4213(7) 0.0651(17) Uani 0.322(7) 1 d D U P A 2
H50A H 0.3975 0.2131 0.3902 0.078 Uiso 0.322(7) 1 calc R U P A 2
C51A C 0.2820(10) 0.1849(9) 0.4547(8) 0.0687(18) Uani 0.322(7) 1 d D U P A 2
H51A H 0.2733 0.2413 0.4463 0.082 Uiso 0.322(7) 1 calc R U P A 2
C52A C 0.2389(11) 0.0496(9) 0.5109(9) 0.0619(17) Uani 0.322(7) 1 d D U P A 2
H52A H 0.1985 0.0079 0.5432 0.074 Uiso 0.322(7) 1 calc R U P A 2
C53A C 0.3120(14) 0.0277(11) 0.4806(12) 0.0566(16) Uani 0.322(7) 1 d D U P A 2
H53A H 0.3210 -0.0279 0.4912 0.068 Uiso 0.322(7) 1 calc R U P A 2
N9A N 0.2216(8) 0.1266(9) 0.4973(7) 0.0684(18) Uani 0.322(7) 1 d D U P A 2
C54 C 1.2098(2) 0.2808(2) -0.07760(18) 0.0333(7) Uani 1 1 d . . . . .
C55 C 1.1734(3) 0.3314(2) -0.1214(2) 0.0382(8) Uani 1 1 d . . . . .
H55 H 1.1129 0.3358 -0.1123 0.046 Uiso 1 1 calc R U . . .
C56 C 1.2264(3) 0.3744(2) -0.17748(19) 0.0363(7) Uani 1 1 d . . . . .
H56 H 1.2000 0.4071 -0.2078 0.044 Uiso 1 1 calc R U . . .
C57 C 1.3486(2) 0.3260(2) -0.14964(19) 0.0353(7) Uani 1 1 d . . . . .
H57 H 1.4104 0.3249 -0.1589 0.042 Uiso 1 1 calc R U . . .
C58 C 1.2997(2) 0.2788(2) -0.09270(19) 0.0349(7) Uani 1 1 d . . . . .
H58 H 1.3270 0.2453 -0.0641 0.042 Uiso 1 1 calc R U . . .
N11 N 1.4844(7) 0.4073(17) 0.693(2) 0.0723(17) Uani 0.497(9) 1 d D U P B 1
C59 C 1.5608(6) 0.4072(8) 0.6831(6) 0.0772(18) Uani 0.497(9) 1 d D U P B 1
C60 C 1.6493(7) 0.3911(10) 0.6629(7) 0.090(2) Uani 0.497(9) 1 d D U P B 1
H601 H 1.7070 0.4400 0.6896 0.135 Uiso 0.497(9) 1 calc R U P B 1
H602 H 1.6561 0.3943 0.6100 0.135 Uiso 0.497(9) 1 calc R U P B 1
H603 H 1.6431 0.3284 0.6756 0.135 Uiso 0.497(9) 1 calc R U P B 1
N11A N 1.4853(8) 0.4075(16) 0.693(2) 0.0723(17) Uani 0.503(9) 1 d D U P B 2
C59A C 1.5225(6) 0.3631(7) 0.6619(6) 0.0766(18) Uani 0.503(9) 1 d D U P B 2
C60A C 1.5861(9) 0.3193(9) 0.6277(7) 0.090(2) Uani 0.503(9) 1 d D U P B 2
H604 H 1.6187 0.3556 0.5876 0.135 Uiso 0.503(9) 1 calc R U P B 2
H605 H 1.5463 0.2538 0.6083 0.135 Uiso 0.503(9) 1 calc R U P B 2
H606 H 1.6351 0.3198 0.6646 0.135 Uiso 0.503(9) 1 calc R U P B 2
P1 P 0.44326(7) 0.79007(7) 0.16749(6) 0.0491(3) Uani 1 1 d D . . C 2
F1 F 0.41421(19) 0.68257(14) 0.17962(14) 0.0823(9) Uani 1 1 d D . . C 2
F2 F 0.55168(15) 0.81292(17) 0.19550(15) 0.0825(10) Uani 1 1 d D . . C 2
F3 F 0.46841(19) 0.76984(19) 0.08611(12) 0.0857(9) Uani 1 1 d D . . C 2
F4 F 0.47398(19) 0.89838(15) 0.15434(15) 0.0828(9) Uani 1 1 d D . . C 2
F5 F 0.4182(2) 0.8115(2) 0.24783(12) 0.0945(10) Uani 1 1 d D . . C 2
F6 F 0.33562(15) 0.7681(2) 0.13837(16) 0.0983(11) Uani 1 1 d D . . C 2
P2 P 0.75927(10) 0.24628(8) 0.49234(7) 0.0750(5) Uani 1 1 d D . . D 2
F7 F 0.7843(2) 0.16395(16) 0.45382(15) 0.1040(13) Uani 1 1 d D . . D 2
F8 F 0.7526(2) 0.28296(17) 0.41475(12) 0.0970(12) Uani 1 1 d D . . D 2
F9 F 0.64727(17) 0.18057(18) 0.48300(15) 0.0973(11) Uani 1 1 d D . . D 2
F10 F 0.7656(2) 0.2090(2) 0.56933(12) 0.1091(13) Uani 1 1 d D . . D 2
F11 F 0.87081(19) 0.3130(2) 0.50217(16) 0.1142(14) Uani 1 1 d D . . D 2
F12 F 0.7360(3) 0.32949(18) 0.53067(18) 0.1241(17) Uani 1 1 d D . . D 2
P3 P 1.0000 0.5000 0.0000 0.1007(9) Uani 1 2 d DS . P E 2
F13 F 0.9844(4) 0.4195(3) 0.0520(3) 0.145(2) Uani 1 1 d D . . E 2
F14 F 0.9466(3) 0.5472(3) 0.0520(3) 0.1358(19) Uani 1 1 d D . . E 2
F15 F 0.8979(3) 0.4363(3) -0.0411(3) 0.154(2) Uani 1 1 d D . . E 2
P4 P 0.7684(3) 0.6963(3) 0.7385(3) 0.1292(17) Uani 0.5 1 d D . P F 2
F16 F 0.7710(6) 0.6496(7) 0.6594(4) 0.212(6) Uani 0.5 1 d D . P F 2
F17 F 0.7658(7) 0.7431(8) 0.8177(4) 0.363(17) Uani 0.5 1 d D . P F 2
F18 F 0.6838(5) 0.6014(5) 0.7563(6) 0.251(9) Uani 0.5 1 d D . P F 2
F19 F 0.6906(5) 0.7324(7) 0.7084(6) 0.249(9) Uani 0.5 1 d D . P F 2
F20 F 0.8529(5) 0.7913(5) 0.7208(6) 0.232(7) Uani 0.5 1 d D . P F 2
F21 F 0.8464(5) 0.6602(8) 0.7685(6) 0.259(9) Uani 0.5 1 d D . P F 2
N12 N 0.1493(4) 0.9427(4) 0.0534(3) 0.0911(15) Uani 1 1 d . . . G 2
C61 C 0.1401(4) 0.8711(4) 0.0717(3) 0.0725(14) Uani 1 1 d . . . G 2
C62 C 0.1321(5) 0.7776(5) 0.0883(5) 0.115(3) Uani 1 1 d . . . G 2
H621 H 0.1419 0.7796 0.1378 0.138 Uiso 1 1 d R U . G 2
H622 H 0.1777 0.7617 0.0656 0.138 Uiso 1 1 d R U . G 2
H623 H 0.0716 0.7337 0.0735 0.138 Uiso 1 1 d R U . G 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
Cu1 N11 1.934(8) . ?
Cu1 N11A 1.944(7) . ?
Cu1 N4 2.018(3) 1_666 ?
Cu1 N5 2.036(3) . ?
Cu1 N10 2.076(3) 1_556 ?
Fe1 N7 1.883(2) . ?
Fe1 N2 1.889(2) . ?
Fe1 N6 1.963(3) . ?
Fe1 N3 1.972(2) . ?
Fe1 N1 1.973(2) . ?
Fe1 N8 1.974(3) . ?
O1 C2 1.359(4) . ?
O1 C3 1.388(4) . ?
O2 C18 1.362(4) . ?
O2 C17 1.380(4) . ?
O3 C32 1.373(4) . ?
O3 C31 1.377(4) . ?
O4 C47 1.366(4) . ?
O4 C46 1.385(4) . ?
N1 C1 1.338(4) . ?
N1 C7 1.371(4) . ?
N2 C12 1.338(4) . ?
N2 C8 1.351(4) . ?
N3 C19 1.324(4) . ?
N3 C13 1.380(4) . ?
N4 C23 1.332(4) . ?
N4 C22 1.340(4) . ?
N4 Cu1 2.018(3) 1_444 ?
N5 C28 1.329(5) . ?
N5 C27 1.341(4) . ?
N6 C30 1.333(4) . ?
N6 C36 1.376(4) . ?
N7 C41 1.344(4) . ?
N7 C37 1.347(4) . ?
N8 C48 1.335(4) . ?
N8 C42 1.381(4) . ?
N10 C57 1.338(4) . ?
N10 C56 1.342(4) . ?
N10 Cu1 2.077(3) 1_554 ?
C1 C2 1.373(4) . ?
C1 H1 0.9500 . ?
C2 C5 1.391(4) . ?
C3 C4 1.345(5) . ?
C3 C20 1.456(4) . ?
C4 C5 1.434(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.403(4) . ?
C6 C7 1.377(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.477(4) . ?
C8 C9 1.381(4) . ?
C9 C10 1.392(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.380(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.389(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.471(4) . ?
C13 C14 1.375(4) . ?
C14 C15 1.397(4) . ?
C14 H14 0.9500 . ?
C15 C18 1.389(5) . ?
C15 C16 1.437(4) . ?
C16 C17 1.349(5) . ?
C16 H16 0.9500 . ?
C17 C25 1.453(5) . ?
C18 C19 1.381(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.378(5) . ?
C20 C24 1.390(5) . ?
C21 C22 1.386(5) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.371(5) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C29 1.381(5) . ?
C25 C26 1.390(5) . ?
C26 C27 1.371(5) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.375(5) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C31 1.370(5) . ?
C30 H30 0.9500 . ?
C31 C34 1.382(5) . ?
C32 C33 1.362(5) . ?
C32 C49A 1.473(7) . ?
C32 C49 1.476(6) . ?
C33 C34 1.430(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.387(5) . ?
C35 C36 1.375(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.467(4) . ?
C37 C38 1.393(4) . ?
C38 C39 1.383(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.375(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.394(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.472(4) . ?
C42 C43 1.377(5) . ?
C43 C44 1.383(5) . ?
C43 H43 0.9500 . ?
C44 C47 1.390(5) . ?
C44 C45 1.431(5) . ?
C45 C46 1.352(5) . ?
C45 H45 0.9500 . ?
C46 C54 1.458(5) . ?
C47 C48 1.372(5) . ?
C48 H48 0.9500 . ?
C49 C50 1.371(8) . ?
C49 C53 1.392(6) . ?
C50 C51 1.387(8) . ?
C50 H50 0.9500 . ?
C51 N9 1.322(8) . ?
C51 H51 0.9500 . ?
C52 N9 1.346(7) . ?
C52 C53 1.381(6) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C49A C50A 1.371(8) . ?
C49A C53A 1.391(7) . ?
C50A C51A 1.387(8) . ?
C50A H50A 0.9500 . ?
C51A N9A 1.322(8) . ?
C51A H51A 0.9500 . ?
C52A N9A 1.347(8) . ?
C52A C53A 1.382(7) . ?
C52A H52A 0.9500 . ?
C53A H53A 0.9500 . ?
C54 C58 1.390(5) . ?
C54 C55 1.396(5) . ?
C55 C56 1.365(5) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 C58 1.377(5) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
N11 C59 1.1601(10) . ?
C59 C60 1.4901(10) . ?
C60 H601 0.9800 . ?
C60 H602 0.9800 . ?
C60 H603 0.9800 . ?
N11A C59A 1.1598(10) . ?
C59A C60A 1.4898(10) . ?
C60A H604 0.9800 . ?
C60A H605 0.9800 . ?
C60A H606 0.9800 . ?
P1 F5 1.572(2) . ?
P1 F1 1.574(2) . ?
P1 F6 1.576(2) . ?
P1 F2 1.578(2) . ?
P1 F3 1.585(2) . ?
P1 F4 1.587(2) . ?
P2 F12 1.574(3) . ?
P2 F11 1.575(2) . ?
P2 F9 1.577(2) . ?
P2 F10 1.578(2) . ?
P2 F7 1.579(2) . ?
P2 F8 1.585(2) . ?
P3 F14 1.569(3) 2_765 ?
P3 F14 1.569(3) . ?
P3 F13 1.571(3) . ?
P3 F13 1.571(3) 2_765 ?
P3 F15 1.584(3) 2_765 ?
P3 F15 1.584(3) . ?
P4 F19 1.575(3) . ?
P4 F17 1.577(3) . ?
P4 F21 1.577(3) . ?
P4 F16 1.577(3) . ?
P4 F20 1.579(3) . ?
P4 F18 1.579(3) . ?
N12 C61 1.135(7) . ?
C61 C62 1.454(9) . ?
C62 H621 0.9100 . ?
C62 H622 0.9100 . ?
C62 H623 0.9100 . ?

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
N11 Cu1 N4 114.7(4) . 1_666 ?
N11A Cu1 N4 114.5(4) . 1_666 ?
N11 Cu1 N5 109.8(10) . . ?
N11A Cu1 N5 110.0(10) . . ?
N4 Cu1 N5 115.81(11) 1_666 . ?
N11 Cu1 N10 109.0(13) . 1_556 ?
N11A Cu1 N10 109.1(12) . 1_556 ?
N4 Cu1 N10 103.59(11) 1_666 1_556 ?
N5 Cu1 N10 102.79(12) . 1_556 ?
N7 Fe1 N2 177.80(10) . . ?
N7 Fe1 N6 81.29(11) . . ?
N2 Fe1 N6 99.25(11) . . ?
N7 Fe1 N3 100.92(10) . . ?
N2 Fe1 N3 81.22(10) . . ?
N6 Fe1 N3 90.96(11) . . ?
N7 Fe1 N1 96.48(10) . . ?
N2 Fe1 N1 81.38(10) . . ?
N6 Fe1 N1 92.74(10) . . ?
N3 Fe1 N1 162.57(11) . . ?
N7 Fe1 N8 81.30(11) . . ?
N2 Fe1 N8 98.18(11) . . ?
N6 Fe1 N8 162.56(11) . . ?
N3 Fe1 N8 91.29(11) . . ?
N1 Fe1 N8 90.27(10) . . ?
C2 O1 C3 105.4(2) . . ?
C18 O2 C17 105.4(2) . . ?
C32 O3 C31 104.9(3) . . ?
C47 O4 C46 105.7(2) . . ?
C1 N1 C7 119.1(3) . . ?
C1 N1 Fe1 126.0(2) . . ?
C7 N1 Fe1 114.67(19) . . ?
C12 N2 C8 121.7(3) . . ?
C12 N2 Fe1 119.3(2) . . ?
C8 N2 Fe1 118.9(2) . . ?
C19 N3 C13 119.7(3) . . ?
C19 N3 Fe1 125.9(2) . . ?
C13 N3 Fe1 114.4(2) . . ?
C23 N4 C22 117.2(3) . . ?
C23 N4 Cu1 125.0(2) . 1_444 ?
C22 N4 Cu1 117.8(2) . 1_444 ?
C28 N5 C27 116.3(3) . . ?
C28 N5 Cu1 127.5(2) . . ?
C27 N5 Cu1 116.1(2) . . ?
C30 N6 C36 119.4(3) . . ?
C30 N6 Fe1 125.9(2) . . ?
C36 N6 Fe1 114.7(2) . . ?
C41 N7 C37 121.6(3) . . ?
C41 N7 Fe1 119.3(2) . . ?
C37 N7 Fe1 118.9(2) . . ?
C48 N8 C42 119.9(3) . . ?
C48 N8 Fe1 125.5(2) . . ?
C42 N8 Fe1 114.5(2) . . ?
C57 N10 C56 116.9(3) . . ?
C57 N10 Cu1 123.5(2) . 1_554 ?
C56 N10 Cu1 119.1(2) . 1_554 ?
N1 C1 C2 119.0(3) . . ?
N1 C1 H1 120.5 . . ?
C2 C1 H1 120.5 . . ?
O1 C2 C1 125.7(3) . . ?
O1 C2 C5 111.0(3) . . ?
C1 C2 C5 123.3(3) . . ?
C4 C3 O1 111.6(3) . . ?
C4 C3 C20 133.6(3) . . ?
O1 C3 C20 114.7(3) . . ?
C3 C4 C5 106.5(3) . . ?
C3 C4 H4 126.7 . . ?
C5 C4 H4 126.7 . . ?
C2 C5 C6 117.4(3) . . ?
C2 C5 C4 105.4(3) . . ?
C6 C5 C4 137.1(3) . . ?
C7 C6 C5 117.1(3) . . ?
C7 C6 H6 121.4 . . ?
C5 C6 H6 121.4 . . ?
N1 C7 C6 124.0(3) . . ?
N1 C7 C8 112.9(3) . . ?
C6 C7 C8 123.1(3) . . ?
N2 C8 C9 120.1(3) . . ?
N2 C8 C7 112.0(3) . . ?
C9 C8 C7 127.9(3) . . ?
C8 C9 C10 118.6(3) . . ?
C8 C9 H9 120.7 . . ?
C10 C9 H9 120.7 . . ?
C11 C10 C9 120.6(3) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C10 C11 C12 118.5(3) . . ?
C10 C11 H11 120.8 . . ?
C12 C11 H11 120.8 . . ?
N2 C12 C11 120.5(3) . . ?
N2 C12 C13 112.3(3) . . ?
C11 C12 C13 127.2(3) . . ?
C14 C13 N3 123.5(3) . . ?
C14 C13 C12 123.7(3) . . ?
N3 C13 C12 112.8(3) . . ?
C13 C14 C15 117.4(3) . . ?
C13 C14 H14 121.3 . . ?
C15 C14 H14 121.3 . . ?
C18 C15 C14 117.3(3) . . ?
C18 C15 C16 105.8(3) . . ?
C14 C15 C16 136.9(3) . . ?
C17 C16 C15 105.7(3) . . ?
C17 C16 H16 127.1 . . ?
C15 C16 H16 127.1 . . ?
C16 C17 O2 112.3(3) . . ?
C16 C17 C25 132.6(3) . . ?
O2 C17 C25 115.1(3) . . ?
O2 C18 C19 125.7(3) . . ?
O2 C18 C15 110.8(3) . . ?
C19 C18 C15 123.5(3) . . ?
N3 C19 C18 118.6(3) . . ?
N3 C19 H19 120.7 . . ?
C18 C19 H19 120.7 . . ?
C21 C20 C24 117.9(3) . . ?
C21 C20 C3 121.2(3) . . ?
C24 C20 C3 120.9(3) . . ?
C20 C21 C22 119.2(3) . . ?
C20 C21 H21 120.4 . . ?
C22 C21 H21 120.4 . . ?
N4 C22 C21 122.9(3) . . ?
N4 C22 H22 118.5 . . ?
C21 C22 H22 118.5 . . ?
N4 C23 C24 123.6(3) . . ?
N4 C23 H23 118.2 . . ?
C24 C23 H23 118.2 . . ?
C23 C24 C20 119.1(3) . . ?
C23 C24 H24 120.4 . . ?
C20 C24 H24 120.4 . . ?
C29 C25 C26 117.2(3) . . ?
C29 C25 C17 121.7(3) . . ?
C26 C25 C17 121.1(3) . . ?
C27 C26 C25 119.5(3) . . ?
C27 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
N5 C27 C26 123.6(3) . . ?
N5 C27 H27 118.2 . . ?
C26 C27 H27 118.2 . . ?
N5 C28 C29 124.2(3) . . ?
N5 C28 H28 117.9 . . ?
C29 C28 H28 117.9 . . ?
C28 C29 C25 119.2(3) . . ?
C28 C29 H29 120.4 . . ?
C25 C29 H29 120.4 . . ?
N6 C30 C31 118.6(3) . . ?
N6 C30 H30 120.7 . . ?
C31 C30 H30 120.7 . . ?
C30 C31 O3 125.1(3) . . ?
C30 C31 C34 123.7(3) . . ?
O3 C31 C34 111.2(3) . . ?
C33 C32 O3 112.1(3) . . ?
C33 C32 C49A 131.0(7) . . ?
O3 C32 C49A 116.8(6) . . ?
C33 C32 C49 132.8(4) . . ?
O3 C32 C49 114.4(4) . . ?
C32 C33 C34 106.0(3) . . ?
C32 C33 H33 127.0 . . ?
C34 C33 H33 127.0 . . ?
C31 C34 C35 117.4(3) . . ?
C31 C34 C33 105.7(3) . . ?
C35 C34 C33 136.9(3) . . ?
C36 C35 C34 117.9(3) . . ?
C36 C35 H35 121.1 . . ?
C34 C35 H35 121.1 . . ?
C35 C36 N6 123.0(3) . . ?
C35 C36 C37 124.4(3) . . ?
N6 C36 C37 112.6(3) . . ?
N7 C37 C38 120.0(3) . . ?
N7 C37 C36 112.3(3) . . ?
C38 C37 C36 127.7(3) . . ?
C39 C38 C37 118.7(3) . . ?
C39 C38 H38 120.7 . . ?
C37 C38 H38 120.7 . . ?
C40 C39 C38 120.8(3) . . ?
C40 C39 H39 119.6 . . ?
C38 C39 H39 119.6 . . ?
C39 C40 C41 118.6(3) . . ?
C39 C40 H40 120.7 . . ?
C41 C40 H40 120.7 . . ?
N7 C41 C40 120.3(3) . . ?
N7 C41 C42 112.4(3) . . ?
C40 C41 C42 127.3(3) . . ?
C43 C42 N8 122.9(3) . . ?
C43 C42 C41 124.5(3) . . ?
N8 C42 C41 112.6(3) . . ?
C42 C43 C44 117.9(3) . . ?
C42 C43 H43 121.1 . . ?
C44 C43 H43 121.1 . . ?
C43 C44 C47 117.5(3) . . ?
C43 C44 C45 136.6(3) . . ?
C47 C44 C45 105.9(3) . . ?
C46 C45 C44 106.3(3) . . ?
C46 C45 H45 126.8 . . ?
C44 C45 H45 126.8 . . ?
C45 C46 O4 111.6(3) . . ?
C45 C46 C54 133.7(3) . . ?
O4 C46 C54 114.7(3) . . ?
O4 C47 C48 125.6(3) . . ?
O4 C47 C44 110.6(3) . . ?
C48 C47 C44 123.8(3) . . ?
N8 C48 C47 118.0(3) . . ?
N8 C48 H48 121.0 . . ?
C47 C48 H48 121.0 . . ?
C50 C49 C53 118.6(4) . . ?
C50 C49 C32 122.5(6) . . ?
C53 C49 C32 118.8(6) . . ?
C49 C50 C51 118.5(5) . . ?
C49 C50 H50 120.7 . . ?
C51 C50 H50 120.7 . . ?
N9 C51 C50 124.5(6) . . ?
N9 C51 H51 117.7 . . ?
C50 C51 H51 117.7 . . ?
N9 C52 C53 123.9(5) . . ?
N9 C52 H52 118.0 . . ?
C53 C52 H52 118.0 . . ?
C52 C53 C49 118.2(5) . . ?
C52 C53 H53 120.9 . . ?
C49 C53 H53 120.9 . . ?
C51 N9 C52 116.2(5) . . ?
C50A C49A C53A 118.8(5) . . ?
C50A C49A C32 121.7(9) . . ?
C53A C49A C32 119.6(10) . . ?
C49A C50A C51A 118.5(6) . . ?
C49A C50A H50A 120.8 . . ?
C51A C50A H50A 120.8 . . ?
N9A C51A C50A 124.4(7) . . ?
N9A C51A H51A 117.8 . . ?
C50A C51A H51A 117.8 . . ?
N9A C52A C53A 123.8(5) . . ?
N9A C52A H52A 118.1 . . ?
C53A C52A H52A 118.1 . . ?
C52A C53A C49A 118.2(6) . . ?
C52A C53A H53A 120.9 . . ?
C49A C53A H53A 120.9 . . ?
C51A N9A C52A 116.3(6) . . ?
C58 C54 C55 117.9(3) . . ?
C58 C54 C46 121.5(3) . . ?
C55 C54 C46 120.6(3) . . ?
C56 C55 C54 118.6(3) . . ?
C56 C55 H55 120.7 . . ?
C54 C55 H55 120.7 . . ?
N10 C56 C55 124.1(3) . . ?
N10 C56 H56 117.9 . . ?
C55 C56 H56 117.9 . . ?
N10 C57 C58 123.2(3) . . ?
N10 C57 H57 118.4 . . ?
C58 C57 H57 118.4 . . ?
C57 C58 C54 119.2(3) . . ?
C57 C58 H58 120.4 . . ?
C54 C58 H58 120.4 . . ?
C59 N11 Cu1 155.5(10) . . ?
N11 C59 C60 169.8(8) . . ?
C59 C60 H601 109.5 . . ?
C59 C60 H602 109.5 . . ?
H601 C60 H602 109.5 . . ?
C59 C60 H603 109.5 . . ?
H601 C60 H603 109.5 . . ?
H602 C60 H603 109.5 . . ?
C59A N11A Cu1 165.3(12) . . ?
N11A C59A C60A 170.2(8) . . ?
C59A C60A H604 109.5 . . ?
C59A C60A H605 109.5 . . ?
H604 C60A H605 109.5 . . ?
C59A C60A H606 109.5 . . ?
H604 C60A H606 109.5 . . ?
H605 C60A H606 109.5 . . ?
F5 P1 F1 90.91(13) . . ?
F5 P1 F6 90.51(14) . . ?
F1 P1 F6 90.41(13) . . ?
F5 P1 F2 90.20(14) . . ?
F1 P1 F2 90.17(12) . . ?
F6 P1 F2 179.07(17) . . ?
F5 P1 F3 179.14(16) . . ?
F1 P1 F3 89.90(13) . . ?
F6 P1 F3 89.18(13) . . ?
F2 P1 F3 90.10(13) . . ?
F5 P1 F4 89.93(14) . . ?
F1 P1 F4 178.99(16) . . ?
F6 P1 F4 90.13(13) . . ?
F2 P1 F4 89.27(12) . . ?
F3 P1 F4 89.27(13) . . ?
F12 P2 F11 88.5(2) . . ?
F12 P2 F9 90.70(16) . . ?
F11 P2 F9 179.24(19) . . ?
F12 P2 F10 90.0(2) . . ?
F11 P2 F10 90.33(15) . . ?
F9 P2 F10 89.68(13) . . ?
F12 P2 F7 179.08(18) . . ?
F11 P2 F7 90.55(16) . . ?
F9 P2 F7 90.20(14) . . ?
F10 P2 F7 90.19(16) . . ?
F12 P2 F8 90.34(16) . . ?
F11 P2 F8 89.93(14) . . ?
F9 P2 F8 90.06(14) . . ?
F10 P2 F8 179.58(17) . . ?
F7 P2 F8 89.49(13) . . ?
F14 P3 F14 180.0 2_765 . ?
F14 P3 F13 88.6(2) 2_765 . ?
F14 P3 F13 91.4(2) . . ?
F14 P3 F13 91.4(2) 2_765 2_765 ?
F14 P3 F13 88.6(2) . 2_765 ?
F13 P3 F13 180.0 . 2_765 ?
F14 P3 F15 88.8(3) 2_765 2_765 ?
F14 P3 F15 91.2(3) . 2_765 ?
F13 P3 F15 91.4(3) . 2_765 ?
F13 P3 F15 88.6(3) 2_765 2_765 ?
F14 P3 F15 91.2(3) 2_765 . ?
F14 P3 F15 88.8(3) . . ?
F13 P3 F15 88.6(3) . . ?
F13 P3 F15 91.4(3) 2_765 . ?
F15 P3 F15 180.0 2_765 . ?
F19 P4 F17 90.1(2) . . ?
F19 P4 F21 179.8(3) . . ?
F17 P4 F21 90.0(2) . . ?
F19 P4 F16 89.9(2) . . ?
F17 P4 F16 180.0(7) . . ?
F21 P4 F16 90.0(2) . . ?
F19 P4 F20 90.0(2) . . ?
F17 P4 F20 90.0(2) . . ?
F21 P4 F20 89.9(2) . . ?
F16 P4 F20 90.0(2) . . ?
F19 P4 F18 89.9(2) . . ?
F17 P4 F18 90.0(2) . . ?
F21 P4 F18 90.1(2) . . ?
F16 P4 F18 90.0(2) . . ?
F20 P4 F18 179.9(3) . . ?
N12 C61 C62 174.5(7) . . ?
C61 C62 H621 107.7 . . ?
C61 C62 H622 110.7 . . ?
H621 C62 H622 109.5 . . ?
C61 C62 H623 110.0 . . ?
H621 C62 H623 109.5 . . ?
H622 C62 H623 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
N6 Fe1 N2 C12 89.4(2) . . . . ?
N3 Fe1 N2 C12 -0.1(2) . . . . ?
N1 Fe1 N2 C12 -179.2(2) . . . . ?
N8 Fe1 N2 C12 -90.1(2) . . . . ?
N6 Fe1 N2 C8 -92.6(2) . . . . ?
N3 Fe1 N2 C8 177.9(2) . . . . ?
N1 Fe1 N2 C8 -1.2(2) . . . . ?
N8 Fe1 N2 C8 87.8(2) . . . . ?
N6 Fe1 N7 C41 179.0(2) . . . . ?
N3 Fe1 N7 C41 -91.7(2) . . . . ?
N1 Fe1 N7 C41 87.2(2) . . . . ?
N8 Fe1 N7 C41 -2.1(2) . . . . ?
N6 Fe1 N7 C37 4.9(2) . . . . ?
N3 Fe1 N7 C37 94.2(2) . . . . ?
N1 Fe1 N7 C37 -86.9(2) . . . . ?
N8 Fe1 N7 C37 -176.2(2) . . . . ?
C7 N1 C1 C2 1.7(4) . . . . ?
Fe1 N1 C1 C2 -172.5(2) . . . . ?
C3 O1 C2 C1 -176.9(3) . . . . ?
C3 O1 C2 C5 0.9(3) . . . . ?
N1 C1 C2 O1 176.6(3) . . . . ?
N1 C1 C2 C5 -1.0(5) . . . . ?
C2 O1 C3 C4 -0.9(4) . . . . ?
C2 O1 C3 C20 -178.5(3) . . . . ?
O1 C3 C4 C5 0.5(4) . . . . ?
C20 C3 C4 C5 177.5(4) . . . . ?
O1 C2 C5 C6 -178.3(3) . . . . ?
C1 C2 C5 C6 -0.4(5) . . . . ?
O1 C2 C5 C4 -0.7(4) . . . . ?
C1 C2 C5 C4 177.2(3) . . . . ?
C3 C4 C5 C2 0.1(4) . . . . ?
C3 C4 C5 C6 177.0(4) . . . . ?
C2 C5 C6 C7 1.1(5) . . . . ?
C4 C5 C6 C7 -175.6(4) . . . . ?
C1 N1 C7 C6 -1.1(5) . . . . ?
Fe1 N1 C7 C6 173.8(3) . . . . ?
C1 N1 C7 C8 -178.5(3) . . . . ?
Fe1 N1 C7 C8 -3.6(3) . . . . ?
C5 C6 C7 N1 -0.3(5) . . . . ?
C5 C6 C7 C8 176.8(3) . . . . ?
C12 N2 C8 C9 -1.9(5) . . . . ?
Fe1 N2 C8 C9 -179.8(2) . . . . ?
C12 N2 C8 C7 177.5(3) . . . . ?
Fe1 N2 C8 C7 -0.4(3) . . . . ?
N1 C7 C8 N2 2.7(4) . . . . ?
C6 C7 C8 N2 -174.8(3) . . . . ?
N1 C7 C8 C9 -178.0(3) . . . . ?
C6 C7 C8 C9 4.5(5) . . . . ?
N2 C8 C9 C10 1.2(5) . . . . ?
C7 C8 C9 C10 -178.0(3) . . . . ?
C8 C9 C10 C11 -0.1(6) . . . . ?
C9 C10 C11 C12 -0.5(6) . . . . ?
C8 N2 C12 C11 1.3(5) . . . . ?
Fe1 N2 C12 C11 179.2(2) . . . . ?
C8 N2 C12 C13 -177.5(3) . . . . ?
Fe1 N2 C12 C13 0.4(4) . . . . ?
C10 C11 C12 N2 -0.1(5) . . . . ?
C10 C11 C12 C13 178.5(3) . . . . ?
C19 N3 C13 C14 0.5(5) . . . . ?
Fe1 N3 C13 C14 -178.3(3) . . . . ?
C19 N3 C13 C12 179.3(3) . . . . ?
Fe1 N3 C13 C12 0.6(3) . . . . ?
N2 C12 C13 C14 178.2(3) . . . . ?
C11 C12 C13 C14 -0.5(5) . . . . ?
N2 C12 C13 N3 -0.6(4) . . . . ?
C11 C12 C13 N3 -179.3(3) . . . . ?
N3 C13 C14 C15 -0.3(5) . . . . ?
C12 C13 C14 C15 -179.0(3) . . . . ?
C13 C14 C15 C18 -0.4(5) . . . . ?
C13 C14 C15 C16 179.8(4) . . . . ?
C18 C15 C16 C17 0.2(4) . . . . ?
C14 C15 C16 C17 180.0(4) . . . . ?
C15 C16 C17 O2 0.0(4) . . . . ?
C15 C16 C17 C25 178.6(4) . . . . ?
C18 O2 C17 C16 -0.2(4) . . . . ?
C18 O2 C17 C25 -179.1(3) . . . . ?
C17 O2 C18 C19 179.2(3) . . . . ?
C17 O2 C18 C15 0.3(4) . . . . ?
C14 C15 C18 O2 179.8(3) . . . . ?
C16 C15 C18 O2 -0.3(4) . . . . ?
C14 C15 C18 C19 0.9(5) . . . . ?
C16 C15 C18 C19 -179.2(3) . . . . ?
C13 N3 C19 C18 0.0(5) . . . . ?
Fe1 N3 C19 C18 178.6(2) . . . . ?
O2 C18 C19 N3 -179.5(3) . . . . ?
C15 C18 C19 N3 -0.7(5) . . . . ?
C4 C3 C20 C21 -157.2(4) . . . . ?
O1 C3 C20 C21 19.8(5) . . . . ?
C4 C3 C20 C24 22.7(6) . . . . ?
O1 C3 C20 C24 -160.3(3) . . . . ?
C24 C20 C21 C22 -2.6(6) . . . . ?
C3 C20 C21 C22 177.3(3) . . . . ?
C23 N4 C22 C21 0.6(6) . . . . ?
Cu1 N4 C22 C21 -177.5(3) 1_444 . . . ?
C20 C21 C22 N4 1.0(6) . . . . ?
C22 N4 C23 C24 -0.5(6) . . . . ?
Cu1 N4 C23 C24 177.4(3) 1_444 . . . ?
N4 C23 C24 C20 -1.2(6) . . . . ?
C21 C20 C24 C23 2.7(5) . . . . ?
C3 C20 C24 C23 -177.2(3) . . . . ?
C16 C17 C25 C29 12.0(7) . . . . ?
O2 C17 C25 C29 -169.4(3) . . . . ?
C16 C17 C25 C26 -169.7(4) . . . . ?
O2 C17 C25 C26 8.9(5) . . . . ?
C29 C25 C26 C27 -3.7(6) . . . . ?
C17 C25 C26 C27 177.9(4) . . . . ?
C28 N5 C27 C26 1.0(6) . . . . ?
Cu1 N5 C27 C26 -175.6(3) . . . . ?
C25 C26 C27 N5 1.6(7) . . . . ?
C27 N5 C28 C29 -1.2(6) . . . . ?
Cu1 N5 C28 C29 174.9(3) . . . . ?
N5 C28 C29 C25 -1.1(6) . . . . ?
C26 C25 C29 C28 3.5(6) . . . . ?
C17 C25 C29 C28 -178.2(4) . . . . ?
C36 N6 C30 C31 -0.6(5) . . . . ?
Fe1 N6 C30 C31 -179.5(2) . . . . ?
N6 C30 C31 O3 176.8(3) . . . . ?
N6 C30 C31 C34 -2.1(6) . . . . ?
C32 O3 C31 C30 -179.0(4) . . . . ?
C32 O3 C31 C34 0.0(4) . . . . ?
C31 O3 C32 C33 -1.3(5) . . . . ?
C31 O3 C32 C49A -177.7(9) . . . . ?
C31 O3 C32 C49 170.5(5) . . . . ?
O3 C32 C33 C34 2.0(5) . . . . ?
C49A C32 C33 C34 177.8(11) . . . . ?
C49 C32 C33 C34 -167.8(6) . . . . ?
C30 C31 C34 C35 2.9(6) . . . . ?
O3 C31 C34 C35 -176.1(3) . . . . ?
C30 C31 C34 C33 -179.8(3) . . . . ?
O3 C31 C34 C33 1.2(4) . . . . ?
C32 C33 C34 C31 -1.9(4) . . . . ?
C32 C33 C34 C35 174.6(4) . . . . ?
C31 C34 C35 C36 -0.9(5) . . . . ?
C33 C34 C35 C36 -177.1(4) . . . . ?
C34 C35 C36 N6 -1.7(5) . . . . ?
C34 C35 C36 C37 176.4(3) . . . . ?
C30 N6 C36 C35 2.5(5) . . . . ?
Fe1 N6 C36 C35 -178.5(2) . . . . ?
C30 N6 C36 C37 -175.8(3) . . . . ?
Fe1 N6 C36 C37 3.2(3) . . . . ?
C41 N7 C37 C38 1.7(4) . . . . ?
Fe1 N7 C37 C38 175.6(2) . . . . ?
C41 N7 C37 C36 -178.3(3) . . . . ?
Fe1 N7 C37 C36 -4.3(3) . . . . ?
C35 C36 C37 N7 -177.8(3) . . . . ?
N6 C36 C37 N7 0.5(4) . . . . ?
C35 C36 C37 C38 2.2(5) . . . . ?
N6 C36 C37 C38 -179.5(3) . . . . ?
N7 C37 C38 C39 0.5(5) . . . . ?
C36 C37 C38 C39 -179.5(3) . . . . ?
C37 C38 C39 C40 -1.8(5) . . . . ?
C38 C39 C40 C41 0.9(5) . . . . ?
C37 N7 C41 C40 -2.6(4) . . . . ?
Fe1 N7 C41 C40 -176.5(2) . . . . ?
C37 N7 C41 C42 176.1(3) . . . . ?
Fe1 N7 C41 C42 2.1(3) . . . . ?
C39 C40 C41 N7 1.2(5) . . . . ?
C39 C40 C41 C42 -177.2(3) . . . . ?
C48 N8 C42 C43 -0.8(5) . . . . ?
Fe1 N8 C42 C43 176.5(3) . . . . ?
C48 N8 C42 C41 -178.3(3) . . . . ?
Fe1 N8 C42 C41 -0.9(3) . . . . ?
N7 C41 C42 C43 -178.1(3) . . . . ?
C40 C41 C42 C43 0.5(5) . . . . ?
N7 C41 C42 N8 -0.7(4) . . . . ?
C40 C41 C42 N8 177.8(3) . . . . ?
N8 C42 C43 C44 -0.6(5) . . . . ?
C41 C42 C43 C44 176.5(3) . . . . ?
C42 C43 C44 C47 0.7(5) . . . . ?
C42 C43 C44 C45 -176.9(4) . . . . ?
C43 C44 C45 C46 177.0(4) . . . . ?
C47 C44 C45 C46 -0.8(4) . . . . ?
C44 C45 C46 O4 0.7(4) . . . . ?
C44 C45 C46 C54 -175.5(4) . . . . ?
C47 O4 C46 C45 -0.2(4) . . . . ?
C47 O4 C46 C54 176.7(3) . . . . ?
C46 O4 C47 C48 -178.4(3) . . . . ?
C46 O4 C47 C44 -0.3(4) . . . . ?
C43 C44 C47 O4 -177.6(3) . . . . ?
C45 C44 C47 O4 0.7(4) . . . . ?
C43 C44 C47 C48 0.5(5) . . . . ?
C45 C44 C47 C48 178.8(3) . . . . ?
C42 N8 C48 C47 2.0(5) . . . . ?
Fe1 N8 C48 C47 -175.0(2) . . . . ?
O4 C47 C48 N8 175.9(3) . . . . ?
C44 C47 C48 N8 -1.9(5) . . . . ?
C33 C32 C49 C50 155.2(6) . . . . ?
O3 C32 C49 C50 -14.5(8) . . . . ?
C49A C32 C49 C50 -120(4) . . . . ?
C33 C32 C49 C53 -24.3(9) . . . . ?
O3 C32 C49 C53 166.0(5) . . . . ?
C49A C32 C49 C53 61(4) . . . . ?
C53 C49 C50 C51 -0.9(5) . . . . ?
C32 C49 C50 C51 179.6(7) . . . . ?
C49 C50 C51 N9 -0.4(5) . . . . ?
N9 C52 C53 C49 -0.3(11) . . . . ?
C50 C49 C53 C52 1.2(9) . . . . ?
C32 C49 C53 C52 -179.3(8) . . . . ?
C50 C51 N9 C52 1.3(9) . . . . ?
C53 C52 N9 C51 -0.9(11) . . . . ?
C33 C32 C49A C50A -175.3(8) . . . . ?
O3 C32 C49A C50A 0.3(16) . . . . ?
C49 C32 C49A C50A 80(4) . . . . ?
C33 C32 C49A C53A 4.1(14) . . . . ?
O3 C32 C49A C53A 179.7(8) . . . . ?
C49 C32 C49A C53A -100(4) . . . . ?
C53A C49A C50A C51A -0.6(6) . . . . ?
C32 C49A C50A C51A 178.8(15) . . . . ?
C49A C50A C51A N9A -1.5(6) . . . . ?
N9A C52A C53A C49A 0.9(16) . . . . ?
C50A C49A C53A C52A 0.8(12) . . . . ?
C32 C49A C53A C52A -178.6(16) . . . . ?
C50A C51A N9A C52A 3.1(12) . . . . ?
C53A C52A N9A C51A -2.8(16) . . . . ?
C45 C46 C54 C58 -25.6(6) . . . . ?
O4 C46 C54 C58 158.3(3) . . . . ?
C45 C46 C54 C55 153.4(4) . . . . ?
O4 C46 C54 C55 -22.7(5) . . . . ?
C58 C54 C55 C56 1.4(5) . . . . ?
C46 C54 C55 C56 -177.7(3) . . . . ?
C57 N10 C56 C55 0.7(5) . . . . ?
Cu1 N10 C56 C55 -171.3(3) 1_554 . . . ?
C54 C55 C56 N10 -1.7(5) . . . . ?
C56 N10 C57 C58 0.7(5) . . . . ?
Cu1 N10 C57 C58 172.2(3) 1_554 . . . ?
N10 C57 C58 C54 -0.9(5) . . . . ?
C55 C54 C58 C57 -0.1(5) . . . . ?
C46 C54 C58 C57 178.9(3) . . . . ?


_shelxl_version_number           2013-4

_database_code_depnum_ccdc_archive 'CCDC 995866'
