# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

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

data_2PF6
_database_code_depnum_ccdc_archive 'CCDC 1042034'
_audit_update_record             
;
2015-04-01 deposited with the CCDC.
2015-04-10 downloaded from the CCDC.
;

_audit_creation_date             2014-01-28T15:10:30-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

# CHEMICAL DATA

_chemical_name_systematic        
;
 ?
;
_chemical_formula_sum            'C38 H36 Cu F6 N2 P3'
_chemical_formula_analytical     ?
_chemical_formula_weight         791.14

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

# CRYSTAL DATA

_symmetry_space_group_name_H-M   P21/c
_symmetry_cell_setting           monoclinic
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                   10.573(3)
_cell_length_b                   18.382(5)
_cell_length_c                   18.979(5)
_cell_angle_alpha                90
_cell_angle_beta                 99.4490(10)
_cell_angle_gamma                90
_cell_volume                     3638.5(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8113
_cell_measurement_theta_min      3.0357
_cell_measurement_theta_max      27.4835
_cell_measurement_temperature    123(2)
_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1624
_exptl_absorpt_coefficient_mu    0.793
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9396
_exptl_absorpt_correction_T_max  1

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

# EXPERIMENTAL DATA

_exptl_special_details           
;
 ?
;
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device_type  
;
        Saturn70 CCD (4x4 bin mode)
;
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            33750
_diffrn_reflns_av_R_equivalents  0.048
_diffrn_reflns_av_unetI/netI     0.04
_diffrn_reflns_theta_min         3.04
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measured_fraction_theta_full 0.972
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_reduction_process 'Lp corrections applied'

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

# STRUCTURE SOLUTION

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

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

# REFINEMENT DATA

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_reflns_number_total             8126
_reflns_number_gt                7309
_reflns_threshold_expression     >2sigma(I)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0832
_refine_ls_R_factor_gt           0.0744
_refine_ls_wR_factor_ref         0.1816
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_restrained_S_all      1.093
_refine_ls_number_reflns         8126
_refine_ls_number_parameters     451
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0759P)²+13.3309P] where P=(Fo²+2Fc²)/3'
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_diff_density_max         2.471
_refine_diff_density_min         -0.899
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_structure_solution    
;
        'SIR92 (Giacovazzo et al, 1992)'
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'Mercury (Macrae et al., 2006)'

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

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Cu1 0.33179(4) 0.24820(2) 0.19404(2) 0.01691(14) Uani d . 1 . . Cu
P1 0.22840(9) 0.35440(5) 0.19030(5) 0.0167(2) Uani d . 1 . . P
P2 0.26921(9) 0.21829(5) 0.29791(5) 0.0164(2) Uani d . 1 . . P
P3 -0.18736(13) 0.37448(9) 0.39311(7) 0.0413(3) Uani d . 1 . . P
N2 0.3048(3) 0.17762(17) 0.10997(17) 0.0191(6) Uani d . 1 . . N
N1 0.5128(3) 0.24495(17) 0.17266(17) 0.0193(6) Uani d . 1 . . N
C5 0.5303(3) 0.19878(19) 0.11986(19) 0.0167(7) Uani d . 1 . . C
C25 0.3678(4) 0.1838(2) 0.3793(2) 0.0213(8) Uani d . 1 . . C
C19 0.3264(3) 0.4366(2) 0.2054(2) 0.0181(7) Uani d . 1 . . C
C6 0.4127(3) 0.16091(19) 0.08413(19) 0.0169(7) Uani d . 1 . . C
C31 0.1260(4) 0.1612(2) 0.28272(19) 0.0190(7) Uani d . 1 . . C
C32 0.0098(4) 0.1807(2) 0.3026(2) 0.0217(8) Uani d . 1 . . C
H32 0.004 0.2241 0.3291 0.026 Uiso calc R 1 . . H
C33 -0.0982(4) 0.1372(2) 0.2841(2) 0.0268(9) Uani d . 1 . . C
H33 -0.177 0.1509 0.2981 0.032 Uiso calc R 1 . . H
C8 0.2974(4) 0.0793(2) -0.0034(2) 0.0215(8) Uani d . 1 . . C
C1 0.6137(4) 0.2835(2) 0.2049(2) 0.0240(8) Uani d . 1 . . C
H1 0.6017 0.3164 0.2419 0.029 Uiso calc R 1 . . H
C30 0.3309(4) 0.1276(3) 0.4197(2) 0.0323(10) Uani d . 1 . . C
H30 0.2508 0.1041 0.4052 0.039 Uiso calc R 1 . . H
C21 0.3876(4) 0.5565(2) 0.1712(2) 0.0288(9) Uani d . 1 . . C
H21 0.3775 0.5958 0.1383 0.035 Uiso calc R 1 . . H
C14 -0.0038(5) 0.4189(2) 0.1241(3) 0.0370(11) Uani d . 1 . . C
H14 -0.0098 0.4398 0.1692 0.044 Uiso calc R 1 . . H
C2 0.7344(4) 0.2772(2) 0.1865(2) 0.0262(9) Uani d . 1 . . C
H2 0.8031 0.306 0.2101 0.031 Uiso calc R 1 . . H
C34 -0.0912(4) 0.0739(2) 0.2453(2) 0.0299(9) Uani d . 1 . . C
H34 -0.1653 0.0445 0.2324 0.036 Uiso calc R 1 . . H
C7 0.4112(4) 0.1124(2) 0.0279(2) 0.0198(7) Uani d . 1 . . C
H7 0.4886 0.1018 0.0105 0.024 Uiso calc R 1 . . H
C37 0.1425(4) 0.35137(19) 0.2677(2) 0.0188(7) Uani d . 1 . . C
H37A 0.1312 0.4015 0.2845 0.023 Uiso calc R 1 . . H
H37B 0.0563 0.3301 0.2525 0.023 Uiso calc R 1 . . H
C24 0.4217(4) 0.4407(2) 0.2656(2) 0.0243(8) Uani d . 1 . . C
H24 0.4359 0.4004 0.2973 0.029 Uiso calc R 1 . . H
C18 0.1108(5) 0.3476(3) 0.0501(2) 0.0320(10) Uani d . 1 . . C
H18 0.1832 0.319 0.0443 0.038 Uiso calc R 1 . . H
C26 0.4871(4) 0.2169(2) 0.4008(2) 0.0270(9) Uani d . 1 . . C
H26 0.5138 0.255 0.3728 0.032 Uiso calc R 1 . . H
C22 0.4782(4) 0.5610(2) 0.2326(2) 0.0287(9) Uani d . 1 . . C
H22 0.5282 0.6038 0.2424 0.034 Uiso calc R 1 . . H
C9 0.1868(4) 0.0985(2) 0.0228(2) 0.0266(9) Uani d . 1 . . C
H9 0.1065 0.0782 0.0023 0.032 Uiso calc R 1 . . H
C10 0.1945(4) 0.1470(2) 0.0786(2) 0.0243(8) Uani d . 1 . . C
H10 0.1178 0.1595 0.0958 0.029 Uiso calc R 1 . . H
C4 0.6499(4) 0.1891(2) 0.1001(2) 0.0197(7) Uani d . 1 . . C
H4 0.6601 0.1552 0.0636 0.024 Uiso calc R 1 . . H
C38 0.2150(4) 0.3062(2) 0.3292(2) 0.0200(7) Uani d . 1 . . C
H38A 0.1583 0.2973 0.365 0.024 Uiso calc R 1 . . H
H38B 0.2903 0.3341 0.3528 0.024 Uiso calc R 1 . . H
C3 0.7552(4) 0.2288(2) 0.1335(2) 0.0230(8) Uani d . 1 . . C
C11 0.8848(4) 0.2195(3) 0.1124(2) 0.0301(9) Uani d . 1 . . C
H11A 0.8796 0.1832 0.0742 0.045 Uiso calc R 1 . . H
H11B 0.9461 0.2032 0.1538 0.045 Uiso calc R 1 . . H
H11C 0.9133 0.266 0.0953 0.045 Uiso calc R 1 . . H
C13 0.1023(4) 0.3769(2) 0.1158(2) 0.0238(8) Uani d . 1 . . C
C27 0.5667(4) 0.1947(3) 0.4625(2) 0.0357(11) Uani d . 1 . . C
H27 0.6473 0.2177 0.4766 0.043 Uiso calc R 1 . . H
C12 0.2931(5) 0.0243(2) -0.0621(2) 0.0312(9) Uani d . 1 . . C
H12A 0.3796 0.0171 -0.0731 0.047 Uiso calc R 1 . . H
H12B 0.2364 0.0418 -0.1048 0.047 Uiso calc R 1 . . H
H12C 0.2604 -0.022 -0.0468 0.047 Uiso calc R 1 . . H
C36 0.1323(4) 0.0967(2) 0.2439(2) 0.0244(8) Uani d . 1 . . C
H36 0.2112 0.0824 0.2302 0.029 Uiso calc R 1 . . H
C20 0.3112(4) 0.4948(2) 0.1574(2) 0.0251(8) Uani d . 1 . . C
H20 0.2486 0.4923 0.1154 0.03 Uiso calc R 1 . . H
C35 0.0245(4) 0.0536(2) 0.2254(2) 0.0296(9) Uani d . 1 . . C
H35 0.0297 0.01 0.199 0.036 Uiso calc R 1 . . H
C23 0.4959(4) 0.5029(2) 0.2797(2) 0.0285(9) Uani d . 1 . . C
H23 0.5588 0.5057 0.3215 0.034 Uiso calc R 1 . . H
C15 -0.1008(5) 0.4303(3) 0.0664(3) 0.0482(14) Uani d . 1 . . C
H15 -0.1735 0.4587 0.0721 0.058 Uiso calc R 1 . . H
F6 -0.2208(7) 0.2908(3) 0.3718(4) 0.128(2) Uani d . 1 . . F
F3 -0.1614(9) 0.4545(4) 0.4065(4) 0.193(4) Uani d . 1 . . F
F1 -0.1612(9) 0.3670(7) 0.4706(3) 0.242(6) Uani d . 1 . . F
C29 0.4117(5) 0.1052(3) 0.4820(3) 0.0466(13) Uani d . 1 . . C
H29 0.3863 0.0666 0.5099 0.056 Uiso calc R 1 . . H
F2 -0.3308(5) 0.3824(4) 0.4058(5) 0.164(3) Uani d . 1 . . F
F4 -0.2320(8) 0.3945(4) 0.3147(3) 0.173(4) Uani d . 1 . . F
C28 0.5291(5) 0.1394(3) 0.5030(3) 0.0443(13) Uani d . 1 . . C
H28 0.5834 0.1245 0.5455 0.053 Uiso calc R 1 . . H
C16 -0.0915(6) 0.4001(3) -0.0001(3) 0.0495(14) Uani d . 1 . . C
H16 -0.158 0.4076 -0.0396 0.059 Uiso calc R 1 . . H
C17 0.0142(6) 0.3596(3) -0.0080(3) 0.0473(14) Uani d . 1 . . C
H17 0.0215 0.3397 -0.0533 0.057 Uiso calc R 1 . . H
F5 -0.0539(5) 0.3681(5) 0.3755(5) 0.168(3) Uani d . 1 . . F



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

# MOLECULAR GEOMETRY

_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 N1 . 2.022(3) ?
Cu1 N2 . 2.040(3) ?
Cu1 P1 . 2.2328(11) ?
Cu1 P2 . 2.2482(11) ?
P1 C13 . 1.825(4) ?
P1 C19 . 1.827(4) ?
P1 C37 . 1.850(4) ?
P2 C31 . 1.826(4) ?
P2 C25 . 1.830(4) ?
P2 C38 . 1.846(4) ?
P3 F1 . 1.457(6) ?
P3 F5 . 1.507(5) ?
P3 F3 . 1.511(5) ?
P3 F4 . 1.530(6) ?
P3 F2 . 1.581(6) ?
P3 F6 . 1.615(6) ?
N2 C10 . 1.343(5) ?
N2 C6 . 1.349(5) ?
N1 C1 . 1.341(5) ?
N1 C5 . 1.349(5) ?
C5 C4 . 1.389(5) ?
C5 C6 . 1.488(5) ?
C25 C30 . 1.380(6) ?
C25 C26 . 1.398(6) ?
C19 C24 . 1.397(5) ?
C19 C20 . 1.398(5) ?
C6 C7 . 1.389(5) ?
C31 C32 . 1.391(5) ?
C31 C36 . 1.404(5) ?
C32 C33 . 1.391(6) ?
C32 H32 . 0.95 ?
C33 C34 . 1.385(6) ?
C33 H33 . 0.95 ?
C8 C9 . 1.388(6) ?
C8 C7 . 1.392(5) ?
C8 C12 . 1.500(5) ?
C1 C2 . 1.383(6) ?
C1 H1 . 0.95 ?
C30 C29 . 1.403(7) ?
C30 H30 . 0.95 ?
C21 C22 . 1.384(6) ?
C21 C20 . 1.391(6) ?
C21 H21 . 0.95 ?
C14 C15 . 1.388(7) ?
C14 C13 . 1.391(6) ?
C14 H14 . 0.95 ?
C2 C3 . 1.386(6) ?
C2 H2 . 0.95 ?
C34 C35 . 1.390(6) ?
C34 H34 . 0.95 ?
C7 H7 . 0.95 ?
C37 C38 . 1.532(5) ?
C37 H37A . 0.99 ?
C37 H37B . 0.99 ?
C24 C23 . 1.388(6) ?
C24 H24 . 0.95 ?
C18 C13 . 1.375(6) ?
C18 C17 . 1.392(7) ?
C18 H18 . 0.95 ?
C26 C27 . 1.386(6) ?
C26 H26 . 0.95 ?
C22 C23 . 1.384(6) ?
C22 H22 . 0.95 ?
C9 C10 . 1.377(6) ?
C9 H9 . 0.95 ?
C10 H10 . 0.95 ?
C4 C3 . 1.394(6) ?
C4 H4 . 0.95 ?
C38 H38A . 0.99 ?
C38 H38B . 0.99 ?
C3 C11 . 1.500(5) ?
C11 H11A . 0.98 ?
C11 H11B . 0.98 ?
C11 H11C . 0.98 ?
C27 C28 . 1.372(8) ?
C27 H27 . 0.95 ?
C12 H12A . 0.98 ?
C12 H12B . 0.98 ?
C12 H12C . 0.98 ?
C36 C35 . 1.385(6) ?
C36 H36 . 0.95 ?
C20 H20 . 0.95 ?
C35 H35 . 0.95 ?
C23 H23 . 0.95 ?
C15 C16 . 1.397(9) ?
C15 H15 . 0.95 ?
C29 C28 . 1.390(8) ?
C29 H29 . 0.95 ?
C28 H28 . 0.95 ?
C16 C17 . 1.370(9) ?
C16 H16 . 0.95 ?
C17 H17 . 0.95 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 N2 80.77(13) . . ?
N1 Cu1 P1 119.62(9) . . ?
N2 Cu1 P1 121.76(9) . . ?
N1 Cu1 P2 126.40(10) . . ?
N2 Cu1 P2 120.46(9) . . ?
P1 Cu1 P2 91.65(4) . . ?
C13 P1 C19 104.91(17) . . ?
C13 P1 C37 103.31(18) . . ?
C19 P1 C37 103.92(17) . . ?
C13 P1 Cu1 120.99(14) . . ?
C19 P1 Cu1 117.09(12) . . ?
C37 P1 Cu1 104.48(12) . . ?
C31 P2 C25 106.11(18) . . ?
C31 P2 C38 105.10(17) . . ?
C25 P2 C38 101.27(17) . . ?
C31 P2 Cu1 110.97(12) . . ?
C25 P2 Cu1 128.04(13) . . ?
C38 P2 Cu1 102.69(13) . . ?
F1 P3 F5 100.8(5) . . ?
F1 P3 F3 85.6(6) . . ?
F5 P3 F3 87.8(5) . . ?
F1 P3 F4 168.8(6) . . ?
F5 P3 F4 87.3(5) . . ?
F3 P3 F4 87.1(5) . . ?
F1 P3 F2 83.3(5) . . ?
F5 P3 F2 175.9(5) . . ?
F3 P3 F2 92.1(4) . . ?
F4 P3 F2 88.6(5) . . ?
F1 P3 F6 99.2(6) . . ?
F5 P3 F6 92.6(4) . . ?
F3 P3 F6 175.0(5) . . ?
F4 P3 F6 88.0(4) . . ?
F2 P3 F6 87.1(4) . . ?
C10 N2 C6 117.9(3) . . ?
C10 N2 Cu1 127.8(3) . . ?
C6 N2 Cu1 114.3(2) . . ?
C1 N1 C5 118.4(3) . . ?
C1 N1 Cu1 126.9(3) . . ?
C5 N1 Cu1 114.7(2) . . ?
N1 C5 C4 121.6(3) . . ?
N1 C5 C6 115.3(3) . . ?
C4 C5 C6 123.1(3) . . ?
C30 C25 C26 119.2(4) . . ?
C30 C25 P2 123.6(3) . . ?
C26 C25 P2 117.2(3) . . ?
C24 C19 C20 118.8(4) . . ?
C24 C19 P1 119.2(3) . . ?
C20 C19 P1 122.0(3) . . ?
N2 C6 C7 121.5(3) . . ?
N2 C6 C5 114.9(3) . . ?
C7 C6 C5 123.6(3) . . ?
C32 C31 C36 118.7(4) . . ?
C32 C31 P2 123.8(3) . . ?
C36 C31 P2 117.3(3) . . ?
C31 C32 C33 120.5(4) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 H32 119.7 . . ?
C34 C33 C32 120.3(4) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C9 C8 C7 117.2(4) . . ?
C9 C8 C12 120.8(4) . . ?
C7 C8 C12 122.0(4) . . ?
N1 C1 C2 122.5(4) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C25 C30 C29 120.0(4) . . ?
C25 C30 H30 120 . . ?
C29 C30 H30 120 . . ?
C22 C21 C20 120.5(4) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C15 C14 C13 119.9(5) . . ?
C15 C14 H14 120 . . ?
C13 C14 H14 120 . . ?
C1 C2 C3 120.0(4) . . ?
C1 C2 H2 120 . . ?
C3 C2 H2 120 . . ?
C33 C34 C35 119.8(4) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
C6 C7 C8 120.5(4) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
C38 C37 P1 111.9(3) . . ?
C38 C37 H37A 109.2 . . ?
P1 C37 H37A 109.2 . . ?
C38 C37 H37B 109.2 . . ?
P1 C37 H37B 109.2 . . ?
H37A C37 H37B 107.9 . . ?
C23 C24 C19 120.7(4) . . ?
C23 C24 H24 119.6 . . ?
C19 C24 H24 119.6 . . ?
C13 C18 C17 120.4(5) . . ?
C13 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C27 C26 C25 120.8(4) . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C21 C22 C23 119.9(4) . . ?
C21 C22 H22 120 . . ?
C23 C22 H22 120 . . ?
C10 C9 C8 119.5(4) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
N2 C10 C9 123.3(4) . . ?
N2 C10 H10 118.3 . . ?
C9 C10 H10 118.3 . . ?
C5 C4 C3 120.3(4) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C37 C38 P2 111.8(3) . . ?
C37 C38 H38A 109.2 . . ?
P2 C38 H38A 109.2 . . ?
C37 C38 H38B 109.2 . . ?
P2 C38 H38B 109.2 . . ?
H38A C38 H38B 107.9 . . ?
C2 C3 C4 117.2(4) . . ?
C2 C3 C11 121.9(4) . . ?
C4 C3 C11 120.9(4) . . ?
C3 C11 H11A 109.5 . . ?
C3 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C3 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C18 C13 C14 119.7(4) . . ?
C18 C13 P1 117.7(3) . . ?
C14 C13 P1 122.6(3) . . ?
C28 C27 C26 120.0(5) . . ?
C28 C27 H27 120 . . ?
C26 C27 H27 120 . . ?
C8 C12 H12A 109.5 . . ?
C8 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C8 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C35 C36 C31 120.6(4) . . ?
C35 C36 H36 119.7 . . ?
C31 C36 H36 119.7 . . ?
C21 C20 C19 120.0(4) . . ?
C21 C20 H20 120 . . ?
C19 C20 H20 120 . . ?
C36 C35 C34 120.1(4) . . ?
C36 C35 H35 120 . . ?
C34 C35 H35 120 . . ?
C22 C23 C24 119.9(4) . . ?
C22 C23 H23 120 . . ?
C24 C23 H23 120 . . ?
C14 C15 C16 120.0(5) . . ?
C14 C15 H15 120 . . ?
C16 C15 H15 120 . . ?
C28 C29 C30 120.0(5) . . ?
C28 C29 H29 120 . . ?
C30 C29 H29 120 . . ?
C27 C28 C29 120.1(4) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C17 C16 C15 119.6(5) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C16 C17 C18 120.4(5) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 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
N1 Cu1 P1 C13 104.96(19) . . . . ?
N2 Cu1 P1 C13 7.21(19) . . . . ?
P2 Cu1 P1 C13 -120.68(16) . . . . ?
N1 Cu1 P1 C19 -25.15(18) . . . . ?
N2 Cu1 P1 C19 -122.90(17) . . . . ?
P2 Cu1 P1 C19 109.21(14) . . . . ?
N1 Cu1 P1 C37 -139.42(17) . . . . ?
N2 Cu1 P1 C37 122.83(16) . . . . ?
P2 Cu1 P1 C37 -5.06(13) . . . . ?
N1 Cu1 P2 C31 -134.52(17) . . . . ?
N2 Cu1 P2 C31 -32.85(17) . . . . ?
P1 Cu1 P2 C31 96.03(14) . . . . ?
N1 Cu1 P2 C25 -1.9(2) . . . . ?
N2 Cu1 P2 C25 99.77(19) . . . . ?
P1 Cu1 P2 C25 -131.34(17) . . . . ?
N1 Cu1 P2 C38 113.62(17) . . . . ?
N2 Cu1 P2 C38 -144.71(16) . . . . ?
P1 Cu1 P2 C38 -15.83(13) . . . . ?
N1 Cu1 N2 C10 -177.3(4) . . . . ?
P1 Cu1 N2 C10 -58.1(4) . . . . ?
P2 Cu1 N2 C10 55.7(4) . . . . ?
N1 Cu1 N2 C6 2.7(3) . . . . ?
P1 Cu1 N2 C6 121.9(2) . . . . ?
P2 Cu1 N2 C6 -124.3(2) . . . . ?
N2 Cu1 N1 C1 176.7(3) . . . . ?
P1 Cu1 N1 C1 55.3(4) . . . . ?
P2 Cu1 N1 C1 -62.1(4) . . . . ?
N2 Cu1 N1 C5 -3.0(3) . . . . ?
P1 Cu1 N1 C5 -124.4(2) . . . . ?
P2 Cu1 N1 C5 118.2(2) . . . . ?
C1 N1 C5 C4 1.9(5) . . . . ?
Cu1 N1 C5 C4 -178.4(3) . . . . ?
C1 N1 C5 C6 -176.9(3) . . . . ?
Cu1 N1 C5 C6 2.8(4) . . . . ?
C31 P2 C25 C30 -2.6(4) . . . . ?
C38 P2 C25 C30 106.9(4) . . . . ?
Cu1 P2 C25 C30 -136.9(3) . . . . ?
C31 P2 C25 C26 177.2(3) . . . . ?
C38 P2 C25 C26 -73.3(3) . . . . ?
Cu1 P2 C25 C26 42.9(4) . . . . ?
C13 P1 C19 C24 171.3(3) . . . . ?
C37 P1 C19 C24 63.1(3) . . . . ?
Cu1 P1 C19 C24 -51.5(3) . . . . ?
C13 P1 C19 C20 -10.4(4) . . . . ?
C37 P1 C19 C20 -118.5(3) . . . . ?
Cu1 P1 C19 C20 126.9(3) . . . . ?
C10 N2 C6 C7 -1.4(5) . . . . ?
Cu1 N2 C6 C7 178.7(3) . . . . ?
C10 N2 C6 C5 178.0(3) . . . . ?
Cu1 N2 C6 C5 -2.0(4) . . . . ?
N1 C5 C6 N2 -0.5(5) . . . . ?
C4 C5 C6 N2 -179.3(3) . . . . ?
N1 C5 C6 C7 178.8(3) . . . . ?
C4 C5 C6 C7 0.0(6) . . . . ?
C25 P2 C31 C32 98.1(3) . . . . ?
C38 P2 C31 C32 -8.7(4) . . . . ?
Cu1 P2 C31 C32 -119.0(3) . . . . ?
C25 P2 C31 C36 -86.9(3) . . . . ?
C38 P2 C31 C36 166.3(3) . . . . ?
Cu1 P2 C31 C36 56.0(3) . . . . ?
C36 C31 C32 C33 -0.3(6) . . . . ?
P2 C31 C32 C33 174.7(3) . . . . ?
C31 C32 C33 C34 -0.2(6) . . . . ?
C5 N1 C1 C2 -0.5(6) . . . . ?
Cu1 N1 C1 C2 179.8(3) . . . . ?
C26 C25 C30 C29 1.1(7) . . . . ?
P2 C25 C30 C29 -179.1(4) . . . . ?
N1 C1 C2 C3 -1.0(7) . . . . ?
C32 C33 C34 C35 0.5(6) . . . . ?
N2 C6 C7 C8 -0.3(6) . . . . ?
C5 C6 C7 C8 -179.6(3) . . . . ?
C9 C8 C7 C6 1.8(5) . . . . ?
C12 C8 C7 C6 -177.3(4) . . . . ?
C13 P1 C37 C38 158.2(3) . . . . ?
C19 P1 C37 C38 -92.5(3) . . . . ?
Cu1 P1 C37 C38 30.8(3) . . . . ?
C20 C19 C24 C23 3.2(6) . . . . ?
P1 C19 C24 C23 -178.4(3) . . . . ?
C30 C25 C26 C27 -1.2(6) . . . . ?
P2 C25 C26 C27 179.0(3) . . . . ?
C20 C21 C22 C23 2.0(7) . . . . ?
C7 C8 C9 C10 -1.6(6) . . . . ?
C12 C8 C9 C10 177.5(4) . . . . ?
C6 N2 C10 C9 1.5(6) . . . . ?
Cu1 N2 C10 C9 -178.5(3) . . . . ?
C8 C9 C10 N2 0.0(6) . . . . ?
N1 C5 C4 C3 -1.7(6) . . . . ?
C6 C5 C4 C3 177.0(3) . . . . ?
P1 C37 C38 P2 -47.1(3) . . . . ?
C31 P2 C38 C37 -76.8(3) . . . . ?
C25 P2 C38 C37 172.9(3) . . . . ?
Cu1 P2 C38 C37 39.3(3) . . . . ?
C1 C2 C3 C4 1.1(6) . . . . ?
C1 C2 C3 C11 -179.2(4) . . . . ?
C5 C4 C3 C2 0.2(6) . . . . ?
C5 C4 C3 C11 -179.5(4) . . . . ?
C17 C18 C13 C14 -0.1(7) . . . . ?
C17 C18 C13 P1 176.6(4) . . . . ?
C15 C14 C13 C18 0.7(7) . . . . ?
C15 C14 C13 P1 -175.8(4) . . . . ?
C19 P1 C13 C18 105.3(3) . . . . ?
C37 P1 C13 C18 -146.1(3) . . . . ?
Cu1 P1 C13 C18 -29.9(4) . . . . ?
C19 P1 C13 C14 -78.1(4) . . . . ?
C37 P1 C13 C14 30.5(4) . . . . ?
Cu1 P1 C13 C14 146.7(3) . . . . ?
C25 C26 C27 C28 0.3(7) . . . . ?
C32 C31 C36 C35 0.4(6) . . . . ?
P2 C31 C36 C35 -174.8(3) . . . . ?
C22 C21 C20 C19 -0.6(6) . . . . ?
C24 C19 C20 C21 -2.0(6) . . . . ?
P1 C19 C20 C21 179.7(3) . . . . ?
C31 C36 C35 C34 -0.1(6) . . . . ?
C33 C34 C35 C36 -0.4(7) . . . . ?
C21 C22 C23 C24 -0.8(7) . . . . ?
C19 C24 C23 C22 -1.8(7) . . . . ?
C13 C14 C15 C16 -0.5(8) . . . . ?
C25 C30 C29 C28 -0.2(8) . . . . ?
C26 C27 C28 C29 0.6(7) . . . . ?
C30 C29 C28 C27 -0.7(8) . . . . ?
C14 C15 C16 C17 -0.4(8) . . . . ?
C15 C16 C17 C18 1.0(8) . . . . ?
C13 C18 C17 C16 -0.8(8) . . . . ?

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

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

data_4PF6
_database_code_depnum_ccdc_archive 'CCDC 1042035'
_audit_update_record             
;
2015-04-01 deposited with the CCDC.
2015-04-10 downloaded from the CCDC.
;

_audit_creation_date             2014-06-19T18:07:13-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

# CHEMICAL DATA

_chemical_name_systematic        
;
 ?
;
_chemical_formula_sum            'C41 H22 Cu F26 N2 O P3'
_chemical_formula_weight         1209.06

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

# CRYSTAL DATA
_symmetry_space_group_name_H-M   Pcab
_symmetry_cell_setting           Orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y+1/2, z+1/2'
'x+1/2, -y, -z+1/2'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, y-1/2, -z-1/2'
'-x-1/2, y, z-1/2'
'x-1/2, -y-1/2, z'

_cell_length_a                   20.0258(9)
_cell_length_b                   20.3253(9)
_cell_length_c                   23.2280(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9454.5(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    8017
_cell_measurement_theta_min      3.2910
_cell_measurement_theta_max      27.4835
_cell_measurement_temperature    123(2)
_exptl_crystal_description       Plate
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_crystal_density_diffrn    1.699
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4784
_exptl_absorpt_coefficient_mu    0.703
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9396
_exptl_absorpt_correction_T_max  1

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

# EXPERIMENTAL DATA

_exptl_special_details           
;
 ?
;
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device_type  
;
        Saturn70 CCD (4x4 bin mode)
;
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_method       dtprofit.ref
_diffrn_reflns_number            84251
_diffrn_reflns_av_R_equivalents  0.0564
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_theta_min         3.29
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measured_fraction_theta_full 0.956
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       30

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

# STRUCTURE SOLUTION

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

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

# REFINEMENT DATA

_refine_special_details          SQUEEZE
_reflns_number_total             10355
_reflns_number_gt                9883
_reflns_threshold_expression     >2sigma(I)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0827
_refine_ls_R_factor_gt           0.0777
_refine_ls_wR_factor_ref         0.1461
_refine_ls_goodness_of_fit_ref   1.352
_refine_ls_restrained_S_all      1.352
_refine_ls_number_reflns         10355
_refine_ls_number_parameters     667
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0299P)²+19.7918P] where P=(Fo²+2Fc²)/3'
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_diff_density_max         0.602
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_structure_solution    
;
        'SIR92 (Giacovazzo et al, 1992)'
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'Mercury (Macrae et al., 2006)'

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

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Cu1 0.95426(2) 0.16597(2) 0.239951(19) 0.02445(12) Uani d . 1 . . Cu
P1 0.96435(5) 0.20288(5) 0.14964(4) 0.0238(2) Uani d . 1 . . P
P2 0.94198(5) 0.26922(5) 0.27329(4) 0.0236(2) Uani d . 1 . . P
P3 0.70650(5) 0.24407(5) 0.20466(5) 0.0322(2) Uani d . 1 . . P
F20 1.04532(14) 0.38729(12) 0.24600(10) 0.0448(7) Uani d . 1 . . F
F6 1.01948(12) 0.26661(11) 0.03857(10) 0.0371(6) Uani d . 1 . . F
F15 0.89966(12) 0.41099(11) 0.30319(10) 0.0362(6) Uani d . 1 . . F
F10 1.04795(13) 0.07857(12) 0.15615(10) 0.0395(6) Uani d . 1 . . F
F1 0.90490(13) 0.07935(12) 0.11362(11) 0.0411(6) Uani d . 1 . . F
F8 1.18061(12) 0.10808(13) -0.00686(11) 0.0424(6) Uani d . 1 . . F
F14 0.79441(14) 0.45155(13) 0.36444(12) 0.0492(7) Uani d . 1 . . F
F19 1.13810(14) 0.43490(13) 0.31504(12) 0.0457(7) Uani d . 1 . . F
F11 0.83774(13) 0.19012(12) 0.33898(11) 0.0406(6) Uani d . 1 . . F
F7 1.11764(14) 0.22360(13) -0.03029(11) 0.0449(7) Uani d . 1 . . F
F9 1.14319(14) 0.03585(13) 0.08560(11) 0.0451(7) Uani d . 1 . . F
F5 0.86667(14) 0.30699(13) 0.08603(11) 0.0448(6) Uani d . 1 . . F
F12 0.73217(13) 0.23210(15) 0.39878(11) 0.0488(7) Uani d . 1 . . F
F16 0.98858(13) 0.22848(13) 0.38643(11) 0.0438(6) Uani d . 1 . . F
F101 0.71500(13) 0.30476(16) 0.24754(13) 0.0560(8) Uani d . 1 . . F
F17 1.08481(16) 0.27676(17) 0.45500(13) 0.0648(10) Uani d . 1 . . F
F18 1.15874(13) 0.38224(14) 0.42080(12) 0.0485(7) Uani d . 1 . . F
F13 0.70985(12) 0.36263(16) 0.41230(11) 0.0503(7) Uani d . 1 . . F
F4 0.75811(14) 0.27911(16) 0.02605(11) 0.0561(8) Uani d . 1 . . F
F2 0.79578(16) 0.05246(16) 0.05054(14) 0.0646(9) Uani d . 1 . . F
F102 0.78649(13) 0.23782(14) 0.20174(13) 0.0512(7) Uani d . 1 . . F
F103 0.70791(16) 0.29280(14) 0.15168(13) 0.0566(8) Uani d . 1 . . F
F105 0.62657(13) 0.25075(15) 0.20879(13) 0.0521(7) Uani d . 1 . . F
F3 0.72017(14) 0.15245(19) 0.00814(14) 0.0693(10) Uani d . 1 . . F
F100 0.70555(17) 0.19597(18) 0.25830(16) 0.0750(11) Uani d . 1 . . F
F104 0.70003(17) 0.18365(15) 0.16284(16) 0.0706(10) Uani d . 1 . . F
C4 1.03331(19) 0.00552(18) 0.33048(15) 0.0250(8) Uani d . 1 . . C
H4 1.0128 -0.0317 0.3477 0.03 Uiso calc R 1 . . H
C35 1.1014(2) 0.3836(2) 0.33266(18) 0.0317(9) Uani d . 1 . . C
C19 1.03103(18) 0.17557(18) 0.10110(15) 0.0236(7) Uani d . 1 . . C
N2 0.89245(15) 0.09059(15) 0.26041(14) 0.0253(7) Uani d . 1 . . N
C20 1.0509(2) 0.21035(18) 0.05255(16) 0.0273(8) Uani d . 1 . . C
C3 1.1022(2) 0.01244(18) 0.33272(16) 0.0273(8) Uani d . 1 . . C
C22 1.1328(2) 0.1303(2) 0.02843(17) 0.0309(9) Uani d . 1 . . C
C7 0.8839(2) -0.00453(19) 0.32036(19) 0.0319(9) Uani d . 1 . . C
H7 0.9048 -0.0344 0.3462 0.038 Uiso calc R 1 . . H
N1 1.02119(15) 0.10734(15) 0.27983(13) 0.0241(6) Uani d . 1 . . N
O101 0.0088(3) 0.0766(2) 0.55709(17) 0.0748(13) Uani d . 1 . . O
C25 0.87187(18) 0.29869(19) 0.31710(15) 0.0258(8) Uani d . 1 . . C
C21 1.1006(2) 0.1891(2) 0.01667(16) 0.0291(8) Uani d . 1 . . C
C18 0.8514(2) 0.2432(2) 0.07914(17) 0.0342(9) Uani d . 1 . . C
C6 0.92082(19) 0.04537(17) 0.29497(16) 0.0242(8) Uani d . 1 . . C
C34 1.1121(2) 0.3574(2) 0.38615(19) 0.0339(9) Uani d . 1 . . C
C31 1.01158(18) 0.30644(18) 0.31377(15) 0.0242(8) Uani d . 1 . . C
C37 0.9322(2) 0.31695(19) 0.20664(15) 0.0267(8) Uani d . 1 . . C
H37A 0.8853 0.3139 0.1933 0.032 Uiso calc R 1 . . H
H37B 0.9422 0.3638 0.2144 0.032 Uiso calc R 1 . . H
C38 0.97889(19) 0.29148(18) 0.15933(16) 0.0259(8) Uani d . 1 . . C
H38A 1.026 0.2994 0.1704 0.031 Uiso calc R 1 . . H
H38B 0.97 0.3151 0.1228 0.031 Uiso calc R 1 . . H
C8 0.8162(2) -0.0109(2) 0.3080(2) 0.0414(11) Uani d . 1 . . C
C2 1.1290(2) 0.0685(2) 0.30739(18) 0.0303(9) Uani d . 1 . . C
H2 1.176 0.075 0.3072 0.036 Uiso calc R 1 . . H
C33 1.0741(2) 0.3040(2) 0.40355(18) 0.0382(10) Uani d . 1 . . C
C29 0.8048(2) 0.3868(2) 0.35722(18) 0.0347(9) Uani d . 1 . . C
C24 1.06453(19) 0.11690(19) 0.11122(16) 0.0259(8) Uani d . 1 . . C
C28 0.7619(2) 0.3416(3) 0.38163(17) 0.0376(10) Uani d . 1 . . C
C23 1.1143(2) 0.09423(19) 0.07582(17) 0.0286(8) Uani d . 1 . . C
C9 0.7888(2) 0.0342(2) 0.2707(2) 0.0396(11) Uani d . 1 . . C
H9 0.743 0.0308 0.2604 0.048 Uiso calc R 1 . . H
C15 0.8130(2) 0.1148(3) 0.0602(2) 0.0456(12) Uani d . 1 . . C
C30 0.8589(2) 0.3651(2) 0.32550(17) 0.0296(8) Uani d . 1 . . C
C1 1.08772(19) 0.11463(19) 0.28260(17) 0.0290(8) Uani d . 1 . . C
H1 1.1071 0.1533 0.2668 0.035 Uiso calc R 1 . . H
C11 1.1450(2) -0.0387(2) 0.3612(2) 0.0432(11) Uani d . 1 . . C
H11A 1.1166 -0.0739 0.3764 0.065 Uiso calc R 1 . . H
H11B 1.1701 -0.0185 0.3928 0.065 Uiso calc R 1 . . H
H11C 1.1762 -0.057 0.3329 0.065 Uiso calc R 1 . . H
C36 1.0524(2) 0.3583(2) 0.29765(16) 0.0289(8) Uani d . 1 . . C
C5 0.99405(18) 0.05279(16) 0.30325(14) 0.0198(7) Uani d . 1 . . C
C14 0.8690(2) 0.1300(2) 0.09243(17) 0.0329(9) Uani d . 1 . . C
C100 -0.0573(3) 0.0917(3) 0.4721(3) 0.0658(16) Uani d . 1 . . C
H10A -0.0948 0.0831 0.4981 0.099 Uiso calc R 1 . . H
H10B -0.0569 0.0587 0.4413 0.099 Uiso calc R 1 . . H
H10C -0.0622 0.1356 0.4551 0.099 Uiso calc R 1 . . H
C17 0.7942(2) 0.2299(3) 0.04765(18) 0.0403(11) Uani d . 1 . . C
C13 0.89084(19) 0.1939(2) 0.10262(16) 0.0281(8) Uani d . 1 . . C
C32 1.0254(2) 0.2798(2) 0.36766(18) 0.0307(9) Uani d . 1 . . C
C10 0.8273(2) 0.0844(2) 0.24815(19) 0.0334(9) Uani d . 1 . . C
H10 0.8069 0.1155 0.2232 0.04 Uiso calc R 1 . . H
C27 0.7734(2) 0.2758(2) 0.37448(17) 0.0348(10) Uani d . 1 . . C
C26 0.8281(2) 0.2550(2) 0.34310(17) 0.0311(9) Uani d . 1 . . C
C101 0.0072(3) 0.0883(2) 0.5052(2) 0.0516(13) Uani d . 1 . . C
C12 0.7757(3) -0.0652(3) 0.3350(4) 0.078(2) Uani d . 1 . . C
H12A 0.8045 -0.0918 0.36 0.117 Uiso calc R 1 . . H
H12B 0.7568 -0.0931 0.3047 0.117 Uiso calc R 1 . . H
H12C 0.7395 -0.0461 0.3578 0.117 Uiso calc R 1 . . H
C16 0.7753(2) 0.1663(3) 0.03859(19) 0.0455(12) Uani d . 1 . . C
C102 0.0693(3) 0.1001(3) 0.4734(2) 0.0669(17) Uani d . 1 . . C
H10D 0.1073 0.0967 0.4997 0.1 Uiso calc R 1 . . H
H10E 0.0681 0.1442 0.4564 0.1 Uiso calc R 1 . . H
H10F 0.0738 0.0672 0.4428 0.1 Uiso calc R 1 . . H



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

# MOLECULAR GEOMETRY

_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 N1 . 2.018(3) ?
Cu1 N2 . 2.026(3) ?
Cu1 P1 . 2.2370(10) ?
Cu1 P2 . 2.2505(11) ?
P1 C19 . 1.834(4) ?
P1 C38 . 1.838(4) ?
P1 C13 . 1.842(4) ?
P2 C25 . 1.835(4) ?
P2 C37 . 1.838(4) ?
P2 C31 . 1.844(4) ?
P3 F104 . 1.571(3) ?
P3 F103 . 1.580(3) ?
P3 F100 . 1.584(3) ?
P3 F101 . 1.595(3) ?
P3 F102 . 1.608(3) ?
P3 F105 . 1.609(3) ?
F20 C36 . 1.344(4) ?
F6 C20 . 1.345(4) ?
F15 C30 . 1.344(5) ?
F10 C24 . 1.344(4) ?
F1 C14 . 1.348(5) ?
F8 C22 . 1.338(4) ?
F14 C29 . 1.343(5) ?
F19 C35 . 1.340(4) ?
F11 C26 . 1.337(5) ?
F7 C21 . 1.341(4) ?
F9 C23 . 1.339(4) ?
F5 C18 . 1.342(5) ?
F12 C27 . 1.338(5) ?
F16 C32 . 1.350(4) ?
F17 C33 . 1.335(5) ?
F18 C34 . 1.332(5) ?
F13 C28 . 1.332(5) ?
F4 C17 . 1.333(5) ?
F2 C15 . 1.332(6) ?
F3 C16 . 1.341(5) ?
C4 C3 . 1.387(5) ?
C4 C5 . 1.393(5) ?
C4 H4 . 0.95 ?
C35 C34 . 1.368(6) ?
C35 C36 . 1.375(6) ?
C19 C24 . 1.388(5) ?
C19 C20 . 1.389(5) ?
N2 C10 . 1.342(5) ?
N2 C6 . 1.346(5) ?
C20 C21 . 1.367(5) ?
C3 C2 . 1.391(6) ?
C3 C11 . 1.500(5) ?
C22 C23 . 1.373(6) ?
C22 C21 . 1.387(6) ?
C7 C6 . 1.387(5) ?
C7 C8 . 1.390(6) ?
C7 H7 . 0.95 ?
N1 C1 . 1.342(5) ?
N1 C5 . 1.349(4) ?
O101 C101 . 1.228(6) ?
C25 C26 . 1.386(6) ?
C25 C30 . 1.388(5) ?
C18 C17 . 1.386(6) ?
C18 C13 . 1.387(6) ?
C6 C5 . 1.487(5) ?
C34 C33 . 1.386(6) ?
C31 C36 . 1.385(5) ?
C31 C32 . 1.392(5) ?
C37 C38 . 1.533(5) ?
C37 H37A . 0.99 ?
C37 H37B . 0.99 ?
C38 H38A . 0.99 ?
C38 H38B . 0.99 ?
C8 C9 . 1.377(7) ?
C8 C12 . 1.507(6) ?
C2 C1 . 1.377(6) ?
C2 H2 . 0.95 ?
C33 C32 . 1.373(6) ?
C29 C28 . 1.380(7) ?
C29 C30 . 1.383(6) ?
C24 C23 . 1.372(5) ?
C28 C27 . 1.366(7) ?
C9 C10 . 1.382(6) ?
C9 H9 . 0.95 ?
C15 C16 . 1.384(7) ?
C15 C14 . 1.384(6) ?
C1 H1 . 0.95 ?
C11 H11A . 0.98 ?
C11 H11B . 0.98 ?
C11 H11C . 0.98 ?
C14 C13 . 1.391(6) ?
C100 C101 . 1.506(8) ?
C100 H10A . 0.98 ?
C100 H10B . 0.98 ?
C100 H10C . 0.98 ?
C17 C16 . 1.363(7) ?
C10 H10 . 0.95 ?
C27 C26 . 1.382(6) ?
C101 C102 . 1.466(8) ?
C12 H12A . 0.98 ?
C12 H12B . 0.98 ?
C12 H12C . 0.98 ?
C102 H10D . 0.98 ?
C102 H10E . 0.98 ?
C102 H10F . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 N2 81.47(12) . . ?
N1 Cu1 P1 124.63(9) . . ?
N2 Cu1 P1 121.92(10) . . ?
N1 Cu1 P2 117.72(9) . . ?
N2 Cu1 P2 123.90(9) . . ?
P1 Cu1 P2 91.14(4) . . ?
C19 P1 C38 104.87(17) . . ?
C19 P1 C13 100.80(17) . . ?
C38 P1 C13 107.21(18) . . ?
C19 P1 Cu1 122.74(12) . . ?
C38 P1 Cu1 103.18(12) . . ?
C13 P1 Cu1 116.80(13) . . ?
C25 P2 C37 102.30(17) . . ?
C25 P2 C31 99.31(17) . . ?
C37 P2 C31 107.10(18) . . ?
C25 P2 Cu1 125.38(13) . . ?
C37 P2 Cu1 102.36(13) . . ?
C31 P2 Cu1 118.40(12) . . ?
F104 P3 F103 90.57(19) . . ?
F104 P3 F100 90.2(2) . . ?
F103 P3 F100 179.2(2) . . ?
F104 P3 F101 178.48(19) . . ?
F103 P3 F101 89.98(18) . . ?
F100 P3 F101 89.3(2) . . ?
F104 P3 F102 89.67(17) . . ?
F103 P3 F102 89.94(17) . . ?
F100 P3 F102 89.78(17) . . ?
F101 P3 F102 88.91(15) . . ?
F104 P3 F105 91.19(17) . . ?
F103 P3 F105 90.65(18) . . ?
F100 P3 F105 89.62(17) . . ?
F101 P3 F105 90.22(15) . . ?
F102 P3 F105 178.95(17) . . ?
C3 C4 C5 120.5(3) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
F19 C35 C34 119.7(4) . . ?
F19 C35 C36 120.1(4) . . ?
C34 C35 C36 120.2(4) . . ?
C24 C19 C20 115.8(3) . . ?
C24 C19 P1 120.5(3) . . ?
C20 C19 P1 123.6(3) . . ?
C10 N2 C6 118.2(3) . . ?
C10 N2 Cu1 128.0(3) . . ?
C6 N2 Cu1 113.5(2) . . ?
F6 C20 C21 117.5(3) . . ?
F6 C20 C19 119.6(3) . . ?
C21 C20 C19 122.9(4) . . ?
C4 C3 C2 116.8(3) . . ?
C4 C3 C11 121.0(4) . . ?
C2 C3 C11 122.2(4) . . ?
F8 C22 C23 120.3(4) . . ?
F8 C22 C21 120.2(4) . . ?
C23 C22 C21 119.5(4) . . ?
C6 C7 C8 120.0(4) . . ?
C6 C7 H7 120 . . ?
C8 C7 H7 120 . . ?
C1 N1 C5 118.1(3) . . ?
C1 N1 Cu1 128.0(3) . . ?
C5 N1 Cu1 113.7(2) . . ?
C26 C25 C30 116.3(4) . . ?
C26 C25 P2 121.1(3) . . ?
C30 C25 P2 122.6(3) . . ?
F7 C21 C20 121.1(4) . . ?
F7 C21 C22 119.5(3) . . ?
C20 C21 C22 119.4(4) . . ?
F5 C18 C17 116.1(4) . . ?
F5 C18 C13 121.4(4) . . ?
C17 C18 C13 122.5(4) . . ?
N2 C6 C7 121.8(4) . . ?
N2 C6 C5 115.1(3) . . ?
C7 C6 C5 123.1(3) . . ?
F18 C34 C35 120.7(4) . . ?
F18 C34 C33 120.4(4) . . ?
C35 C34 C33 118.9(4) . . ?
C36 C31 C32 114.9(4) . . ?
C36 C31 P2 128.3(3) . . ?
C32 C31 P2 116.7(3) . . ?
C38 C37 P2 111.1(2) . . ?
C38 C37 H37A 109.4 . . ?
P2 C37 H37A 109.4 . . ?
C38 C37 H37B 109.4 . . ?
P2 C37 H37B 109.4 . . ?
H37A C37 H37B 108 . . ?
C37 C38 P1 108.8(3) . . ?
C37 C38 H38A 109.9 . . ?
P1 C38 H38A 109.9 . . ?
C37 C38 H38B 109.9 . . ?
P1 C38 H38B 109.9 . . ?
H38A C38 H38B 108.3 . . ?
C9 C8 C7 117.2(4) . . ?
C9 C8 C12 122.3(4) . . ?
C7 C8 C12 120.5(5) . . ?
C1 C2 C3 120.2(4) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
F17 C33 C32 120.6(4) . . ?
F17 C33 C34 119.9(4) . . ?
C32 C33 C34 119.6(4) . . ?
F14 C29 C28 120.3(4) . . ?
F14 C29 C30 120.0(4) . . ?
C28 C29 C30 119.7(4) . . ?
F10 C24 C23 116.8(3) . . ?
F10 C24 C19 120.7(3) . . ?
C23 C24 C19 122.6(4) . . ?
F13 C28 C27 120.8(4) . . ?
F13 C28 C29 119.5(4) . . ?
C27 C28 C29 119.7(4) . . ?
F9 C23 C24 120.6(4) . . ?
F9 C23 C22 119.5(4) . . ?
C24 C23 C22 119.8(4) . . ?
C8 C9 C10 120.5(4) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
F2 C15 C16 121.2(4) . . ?
F2 C15 C14 120.8(5) . . ?
C16 C15 C14 118.0(5) . . ?
F15 C30 C29 117.4(4) . . ?
F15 C30 C25 120.5(3) . . ?
C29 C30 C25 122.1(4) . . ?
N1 C1 C2 122.8(4) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C3 C11 H11A 109.5 . . ?
C3 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C3 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
F20 C36 C35 116.0(3) . . ?
F20 C36 C31 120.9(4) . . ?
C35 C36 C31 123.1(4) . . ?
N1 C5 C4 121.5(3) . . ?
N1 C5 C6 115.4(3) . . ?
C4 C5 C6 123.1(3) . . ?
F1 C14 C15 117.4(4) . . ?
F1 C14 C13 118.9(4) . . ?
C15 C14 C13 123.7(4) . . ?
C101 C100 H10A 109.5 . . ?
C101 C100 H10B 109.5 . . ?
H10A C100 H10B 109.5 . . ?
C101 C100 H10C 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
F4 C17 C16 120.2(4) . . ?
F4 C17 C18 120.0(5) . . ?
C16 C17 C18 119.8(4) . . ?
C18 C13 C14 115.4(4) . . ?
C18 C13 P1 128.1(3) . . ?
C14 C13 P1 116.4(3) . . ?
F16 C32 C33 118.0(3) . . ?
F16 C32 C31 118.8(4) . . ?
C33 C32 C31 123.2(4) . . ?
N2 C10 C9 122.1(4) . . ?
N2 C10 H10 118.9 . . ?
C9 C10 H10 118.9 . . ?
F12 C27 C28 119.6(4) . . ?
F12 C27 C26 120.5(4) . . ?
C28 C27 C26 119.8(4) . . ?
F11 C26 C27 117.0(4) . . ?
F11 C26 C25 120.6(3) . . ?
C27 C26 C25 122.4(4) . . ?
O101 C101 C102 120.2(6) . . ?
O101 C101 C100 122.3(5) . . ?
C102 C101 C100 117.5(5) . . ?
C8 C12 H12A 109.5 . . ?
C8 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C8 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
F3 C16 C17 120.6(5) . . ?
F3 C16 C15 118.7(5) . . ?
C17 C16 C15 120.6(4) . . ?
C101 C102 H10D 109.5 . . ?
C101 C102 H10E 109.5 . . ?
H10D C102 H10E 109.5 . . ?
C101 C102 H10F 109.5 . . ?
H10D C102 H10F 109.5 . . ?
H10E C102 H10F 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
N1 Cu1 P1 C19 6.61(19) . . . . ?
N2 Cu1 P1 C19 -95.96(18) . . . . ?
P2 Cu1 P1 C19 132.00(15) . . . . ?
N1 Cu1 P1 C38 -111.03(17) . . . . ?
N2 Cu1 P1 C38 146.40(16) . . . . ?
P2 Cu1 P1 C38 14.36(13) . . . . ?
N1 Cu1 P1 C13 131.67(18) . . . . ?
N2 Cu1 P1 C13 29.09(19) . . . . ?
P2 Cu1 P1 C13 -102.94(15) . . . . ?
N1 Cu1 P2 C25 -104.21(18) . . . . ?
N2 Cu1 P2 C25 -5.52(19) . . . . ?
P1 Cu1 P2 C25 125.06(15) . . . . ?
N1 Cu1 P2 C37 140.77(16) . . . . ?
N2 Cu1 P2 C37 -120.54(17) . . . . ?
P1 Cu1 P2 C37 10.03(14) . . . . ?
N1 Cu1 P2 C31 23.34(17) . . . . ?
N2 Cu1 P2 C31 122.03(17) . . . . ?
P1 Cu1 P2 C31 -107.39(14) . . . . ?
C38 P1 C19 C24 137.5(3) . . . . ?
C13 P1 C19 C24 -111.3(3) . . . . ?
Cu1 P1 C19 C24 20.7(4) . . . . ?
C38 P1 C19 C20 -43.2(4) . . . . ?
C13 P1 C19 C20 68.1(4) . . . . ?
Cu1 P1 C19 C20 -160.0(3) . . . . ?
N1 Cu1 N2 C10 -178.4(3) . . . . ?
P1 Cu1 N2 C10 -52.7(4) . . . . ?
P2 Cu1 N2 C10 63.8(3) . . . . ?
N1 Cu1 N2 C6 8.2(2) . . . . ?
P1 Cu1 N2 C6 133.9(2) . . . . ?
P2 Cu1 N2 C6 -109.6(2) . . . . ?
C24 C19 C20 F6 177.8(3) . . . . ?
P1 C19 C20 F6 -1.6(5) . . . . ?
C24 C19 C20 C21 -0.4(6) . . . . ?
P1 C19 C20 C21 -179.7(3) . . . . ?
C5 C4 C3 C2 0.8(5) . . . . ?
C5 C4 C3 C11 -179.1(4) . . . . ?
N2 Cu1 N1 C1 171.3(3) . . . . ?
P1 Cu1 N1 C1 48.2(4) . . . . ?
P2 Cu1 N1 C1 -64.7(3) . . . . ?
N2 Cu1 N1 C5 -4.7(2) . . . . ?
P1 Cu1 N1 C5 -127.8(2) . . . . ?
P2 Cu1 N1 C5 119.3(2) . . . . ?
C37 P2 C25 C26 129.1(3) . . . . ?
C31 P2 C25 C26 -121.0(3) . . . . ?
Cu1 P2 C25 C26 14.0(4) . . . . ?
C37 P2 C25 C30 -50.0(4) . . . . ?
C31 P2 C25 C30 59.9(3) . . . . ?
Cu1 P2 C25 C30 -165.0(3) . . . . ?
F6 C20 C21 F7 0.7(6) . . . . ?
C19 C20 C21 F7 178.9(4) . . . . ?
F6 C20 C21 C22 -177.9(3) . . . . ?
C19 C20 C21 C22 0.3(6) . . . . ?
F8 C22 C21 F7 0.0(6) . . . . ?
C23 C22 C21 F7 -178.5(4) . . . . ?
F8 C22 C21 C20 178.7(4) . . . . ?
C23 C22 C21 C20 0.1(6) . . . . ?
C10 N2 C6 C7 -3.7(5) . . . . ?
Cu1 N2 C6 C7 170.4(3) . . . . ?
C10 N2 C6 C5 175.9(3) . . . . ?
Cu1 N2 C6 C5 -10.0(4) . . . . ?
C8 C7 C6 N2 3.4(6) . . . . ?
C8 C7 C6 C5 -176.1(4) . . . . ?
F19 C35 C34 F18 -0.3(6) . . . . ?
C36 C35 C34 F18 -178.9(4) . . . . ?
F19 C35 C34 C33 -179.5(4) . . . . ?
C36 C35 C34 C33 1.9(6) . . . . ?
C25 P2 C31 C36 -109.1(4) . . . . ?
C37 P2 C31 C36 -3.0(4) . . . . ?
Cu1 P2 C31 C36 111.9(3) . . . . ?
C25 P2 C31 C32 70.6(3) . . . . ?
C37 P2 C31 C32 176.7(3) . . . . ?
Cu1 P2 C31 C32 -68.4(3) . . . . ?
C25 P2 C37 C38 -170.2(3) . . . . ?
C31 P2 C37 C38 85.9(3) . . . . ?
Cu1 P2 C37 C38 -39.3(3) . . . . ?
P2 C37 C38 P1 54.5(3) . . . . ?
C19 P1 C38 C37 -171.4(2) . . . . ?
C13 P1 C38 C37 82.1(3) . . . . ?
Cu1 P1 C38 C37 -41.8(3) . . . . ?
C6 C7 C8 C9 -0.6(6) . . . . ?
C6 C7 C8 C12 179.5(5) . . . . ?
C4 C3 C2 C1 1.2(6) . . . . ?
C11 C3 C2 C1 -178.9(4) . . . . ?
F18 C34 C33 F17 -0.9(7) . . . . ?
C35 C34 C33 F17 178.4(4) . . . . ?
F18 C34 C33 C32 178.9(4) . . . . ?
C35 C34 C33 C32 -1.9(7) . . . . ?
C20 C19 C24 F10 -178.2(3) . . . . ?
P1 C19 C24 F10 1.2(5) . . . . ?
C20 C19 C24 C23 0.0(6) . . . . ?
P1 C19 C24 C23 179.4(3) . . . . ?
F14 C29 C28 F13 0.2(6) . . . . ?
C30 C29 C28 F13 179.8(3) . . . . ?
F14 C29 C28 C27 -179.3(4) . . . . ?
C30 C29 C28 C27 0.4(6) . . . . ?
F10 C24 C23 F9 1.5(6) . . . . ?
C19 C24 C23 F9 -176.8(4) . . . . ?
F10 C24 C23 C22 178.7(4) . . . . ?
C19 C24 C23 C22 0.4(6) . . . . ?
F8 C22 C23 F9 -1.8(6) . . . . ?
C21 C22 C23 F9 176.8(4) . . . . ?
F8 C22 C23 C24 -179.0(4) . . . . ?
C21 C22 C23 C24 -0.4(6) . . . . ?
C7 C8 C9 C10 -1.7(7) . . . . ?
C12 C8 C9 C10 178.2(5) . . . . ?
F14 C29 C30 F15 0.4(5) . . . . ?
C28 C29 C30 F15 -179.3(3) . . . . ?
F14 C29 C30 C25 179.7(4) . . . . ?
C28 C29 C30 C25 0.1(6) . . . . ?
C26 C25 C30 F15 178.3(3) . . . . ?
P2 C25 C30 F15 -2.6(5) . . . . ?
C26 C25 C30 C29 -1.0(6) . . . . ?
P2 C25 C30 C29 178.1(3) . . . . ?
C5 N1 C1 C2 1.0(6) . . . . ?
Cu1 N1 C1 C2 -174.8(3) . . . . ?
C3 C2 C1 N1 -2.2(6) . . . . ?
F19 C35 C36 F20 1.1(6) . . . . ?
C34 C35 C36 F20 179.7(4) . . . . ?
F19 C35 C36 C31 -178.3(4) . . . . ?
C34 C35 C36 C31 0.3(6) . . . . ?
C32 C31 C36 F20 178.3(4) . . . . ?
P2 C31 C36 F20 -2.0(6) . . . . ?
C32 C31 C36 C35 -2.3(6) . . . . ?
P2 C31 C36 C35 177.4(3) . . . . ?
C1 N1 C5 C4 1.0(5) . . . . ?
Cu1 N1 C5 C4 177.4(3) . . . . ?
C1 N1 C5 C6 -175.7(3) . . . . ?
Cu1 N1 C5 C6 0.7(4) . . . . ?
C3 C4 C5 N1 -2.0(5) . . . . ?
C3 C4 C5 C6 174.5(3) . . . . ?
N2 C6 C5 N1 6.3(4) . . . . ?
C7 C6 C5 N1 -174.2(3) . . . . ?
N2 C6 C5 C4 -170.4(3) . . . . ?
C7 C6 C5 C4 9.1(5) . . . . ?
F2 C15 C14 F1 -0.2(6) . . . . ?
C16 C15 C14 F1 179.4(4) . . . . ?
F2 C15 C14 C13 178.0(4) . . . . ?
C16 C15 C14 C13 -2.4(7) . . . . ?
F5 C18 C17 F4 0.2(6) . . . . ?
C13 C18 C17 F4 180.0(4) . . . . ?
F5 C18 C17 C16 179.9(4) . . . . ?
C13 C18 C17 C16 -0.4(6) . . . . ?
F5 C18 C13 C14 179.6(3) . . . . ?
C17 C18 C13 C14 -0.1(6) . . . . ?
F5 C18 C13 P1 4.6(6) . . . . ?
C17 C18 C13 P1 -175.1(3) . . . . ?
F1 C14 C13 C18 179.7(3) . . . . ?
C15 C14 C13 C18 1.5(6) . . . . ?
F1 C14 C13 P1 -4.6(5) . . . . ?
C15 C14 C13 P1 177.2(3) . . . . ?
C19 P1 C13 C18 -110.9(4) . . . . ?
C38 P1 C13 C18 -1.5(4) . . . . ?
Cu1 P1 C13 C18 113.6(3) . . . . ?
C19 P1 C13 C14 74.1(3) . . . . ?
C38 P1 C13 C14 -176.5(3) . . . . ?
Cu1 P1 C13 C14 -61.4(3) . . . . ?
F17 C33 C32 F16 0.9(7) . . . . ?
C34 C33 C32 F16 -178.9(4) . . . . ?
F17 C33 C32 C31 179.5(4) . . . . ?
C34 C33 C32 C31 -0.2(7) . . . . ?
C36 C31 C32 F16 -179.1(4) . . . . ?
P2 C31 C32 F16 1.1(5) . . . . ?
C36 C31 C32 C33 2.3(6) . . . . ?
P2 C31 C32 C33 -177.5(4) . . . . ?
C6 N2 C10 C9 1.3(6) . . . . ?
Cu1 N2 C10 C9 -171.8(3) . . . . ?
C8 C9 C10 N2 1.4(7) . . . . ?
F13 C28 C27 F12 -0.3(6) . . . . ?
C29 C28 C27 F12 179.2(4) . . . . ?
F13 C28 C27 C26 -179.2(4) . . . . ?
C29 C28 C27 C26 0.3(6) . . . . ?
F12 C27 C26 F11 -0.7(6) . . . . ?
C28 C27 C26 F11 178.2(4) . . . . ?
F12 C27 C26 C25 179.8(3) . . . . ?
C28 C27 C26 C25 -1.3(6) . . . . ?
C30 C25 C26 F11 -177.9(3) . . . . ?
P2 C25 C26 F11 3.0(5) . . . . ?
C30 C25 C26 C27 1.7(6) . . . . ?
P2 C25 C26 C27 -177.5(3) . . . . ?
F4 C17 C16 F3 -0.2(7) . . . . ?
C18 C17 C16 F3 -179.9(4) . . . . ?
F4 C17 C16 C15 179.1(4) . . . . ?
C18 C17 C16 C15 -0.5(7) . . . . ?
F2 C15 C16 F3 0.9(7) . . . . ?
C14 C15 C16 F3 -178.8(4) . . . . ?
F2 C15 C16 C17 -178.5(4) . . . . ?
C14 C15 C16 C17 1.8(7) . . . . ?

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

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

data_5PF6
_database_code_depnum_ccdc_archive 'CCDC 1042036'
_audit_update_record             
;
2015-04-01 deposited with the CCDC.
2015-04-10 downloaded from the CCDC.
;
_publcif_datablock.id            {b1cad39b-1439-460c-89e6-95f6a69349de}
_audit_creation_date             2014-06-16T12:38:11-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

# CHEMICAL DATA

_chemical_name_systematic        ?
_chemical_formula_sum            'C38 H16 Cu F26 N2 P3'
_chemical_formula_analytical     ?
_chemical_formula_weight         1150.98

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

# CRYSTAL DATA

_symmetry_space_group_name_H-M   P-1
_symmetry_cell_setting           triclinic
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.7046(19)
_cell_length_b                   11.9986(18)
_cell_length_c                   15.584(2)
_cell_angle_alpha                91.946(7)
_cell_angle_beta                 96.639(7)
_cell_angle_gamma                101.608(7)
_cell_volume                     2125.8(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4205
_cell_measurement_theta_min      3.0724
_cell_measurement_theta_max      27.4835
_cell_measurement_temperature    123(2)
_exptl_crystal_description       Plate
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_crystal_density_diffrn    1.798
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1132
_exptl_absorpt_coefficient_mu    0.775
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8509
_exptl_absorpt_correction_T_max  1

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

# EXPERIMENTAL DATA

_exptl_special_details           ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device_type  
;
        Saturn70 CCD (4x4 bin mode)
;
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            19882
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_unetI/netI     0.0635
_diffrn_reflns_theta_min         3.07
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measured_fraction_theta_full 0.974
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_reduction_process 'Lp corrections applied'

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

# STRUCTURE SOLUTION

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

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

# REFINEMENT DATA

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_reflns_number_total             9082
_reflns_number_gt                7001
_reflns_threshold_expression     >2sigma(I)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0976
_refine_ls_R_factor_gt           0.074
_refine_ls_wR_factor_ref         0.2108
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.083
_refine_ls_number_reflns         9082
_refine_ls_number_parameters     631
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0956P)²+10.1863P] where P=(Fo²+2Fc²)/3'
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         3.329
_refine_diff_density_min         -0.693
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_structure_solution    
;
         'SIR92 (Giacovazzo et al, 1992)'
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'Mercury (Macrae et al., 2006)'

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

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Cu1 0.77094(5) 0.42401(5) 0.78086(4) 0.01538(18) Uani d . 1 . . Cu
P1 0.75110(12) 0.58513(11) 0.71733(8) 0.0148(3) Uani d . 1 . . P
P3 0.31275(13) 0.63903(13) 0.67526(9) 0.0214(3) Uani d . 1 . . P
P2 0.65626(12) 0.31458(11) 0.66952(8) 0.0144(3) Uani d . 1 . . P
F14 0.6062(3) -0.0013(3) 0.42342(19) 0.0229(7) Uani d . 1 . . F
F16 0.5814(3) 0.1637(3) 0.8017(2) 0.0235(7) Uani d . 1 . . F
F13 0.7812(3) -0.0931(3) 0.5034(2) 0.0285(8) Uani d . 1 . . F
F7 0.5625(3) 0.9419(3) 0.7055(2) 0.0283(8) Uani d . 1 . . F
F19 0.1938(3) 0.2561(3) 0.6167(2) 0.0280(8) Uani d . 1 . . F
F15 0.5462(3) 0.1799(3) 0.49851(19) 0.0204(7) Uani d . 1 . . F
F10 0.7237(3) 0.6329(3) 0.90672(19) 0.0231(7) Uani d . 1 . . F
F6 0.6597(3) 0.7838(3) 0.63314(19) 0.0226(7) Uani d . 1 . . F
F9 0.6291(3) 0.7917(3) 0.9778(2) 0.0311(8) Uani d . 1 . . F
F4 0.9386(3) 0.7318(3) 0.8326(2) 0.0251(7) Uani d . 1 . . F
F2 1.0352(3) 0.7816(3) 0.5032(2) 0.0348(9) Uani d . 1 . . F
F17 0.3661(3) 0.0743(3) 0.8445(2) 0.0335(8) Uani d . 1 . . F
F21 0.4308(3) 0.6551(3) 0.6296(2) 0.0267(7) Uani d . 1 . . F
F18 0.1714(3) 0.1221(3) 0.7514(3) 0.0341(9) Uani d . 1 . . F
F11 0.8368(3) 0.1762(3) 0.7357(2) 0.0275(8) Uani d . 1 . . F
F12 0.8937(3) -0.0051(3) 0.6601(2) 0.0343(9) Uani d . 1 . . F
F20 0.4055(3) 0.3426(3) 0.5714(2) 0.0245(7) Uani d . 1 . . F
F8 0.5422(4) 0.9443(3) 0.8779(2) 0.0384(9) Uani d . 1 . . F
F5 1.1313(3) 0.8803(3) 0.8006(2) 0.0318(8) Uani d . 1 . . F
F22 0.3836(4) 0.6043(4) 0.7611(2) 0.0473(11) Uani d . 1 . . F
F26 0.1953(3) 0.6236(3) 0.7212(2) 0.0337(8) Uani d . 1 . . F
F23 0.2435(3) 0.6752(4) 0.5901(2) 0.0419(10) Uani d . 1 . . F
F1 1.1767(3) 0.9116(3) 0.6351(2) 0.0309(8) Uani d . 1 . . F
F25 0.2781(4) 0.5091(3) 0.6400(3) 0.0487(11) Uani d . 1 . . F
F3 0.8463(3) 0.6284(3) 0.5336(2) 0.0321(8) Uani d . 1 . . F
F24 0.3472(3) 0.7679(3) 0.7119(3) 0.0430(10) Uani d . 1 . . F
N1 0.9339(4) 0.3965(4) 0.8186(3) 0.0174(9) Uani d . 1 . . N
N2 0.7483(4) 0.3908(4) 0.9061(3) 0.0175(9) Uani d . 1 . . N
C4 0.6351(4) 0.1382(4) 0.5390(3) 0.0150(10) Uani d . 1 . . C
C9 0.5022(5) 0.2564(4) 0.6855(3) 0.0163(10) Uani d . 1 . . C
C6 0.7522(5) -0.0019(5) 0.5405(4) 0.0216(11) Uani d . 1 . . C
C12 0.2781(5) 0.1645(5) 0.7303(4) 0.0255(12) Uani d . 1 . . C
C26 0.9118(5) 0.6912(5) 0.6010(3) 0.0215(11) Uani d . 1 . . C
C23 1.0588(5) 0.8209(5) 0.7351(4) 0.0206(11) Uani d . 1 . . C
C3 0.6928(5) 0.1888(4) 0.6177(3) 0.0166(10) Uani d . 1 . . C
C15 0.6886(5) 0.6978(4) 0.7660(3) 0.0187(11) Uani d . 1 . . C
C30 1.1320(5) 0.3851(5) 0.8064(4) 0.0254(12) Uani d . 1 . . C
H30 1.1942 0.3888 0.7718 0.03 Uiso calc R 1 . . H
C5 0.6633(5) 0.0444(5) 0.4995(3) 0.0183(11) Uani d . 1 . . C
C21 0.8816(5) 0.6779(4) 0.6842(3) 0.0167(10) Uani d . 1 . . C
C7 0.8089(5) 0.0433(5) 0.6196(4) 0.0210(11) Uani d . 1 . . C
C24 1.0834(5) 0.8351(5) 0.6516(4) 0.0222(12) Uani d . 1 . . C
C37 0.6513(5) 0.3852(5) 0.9452(3) 0.0204(11) Uani d . 1 . . C
C19 0.6323(5) 0.7860(5) 0.8918(4) 0.0226(12) Uani d . 1 . . C
C10 0.4857(5) 0.1859(5) 0.7542(3) 0.0189(11) Uani d . 1 . . C
C8 0.7793(5) 0.1364(5) 0.6574(3) 0.0190(11) Uani d . 1 . . C
C22 0.9605(5) 0.7439(5) 0.7493(3) 0.0203(11) Uani d . 1 . . C
C13 0.2903(5) 0.2340(5) 0.6620(4) 0.0203(11) Uani d . 1 . . C
C14 0.4007(5) 0.2776(5) 0.6398(3) 0.0193(11) Uani d . 1 . . C
C11 0.3775(5) 0.1404(5) 0.7769(4) 0.0239(12) Uani d . 1 . . C
C27 0.9505(5) 0.3741(5) 0.9027(4) 0.0225(12) Uani d . 1 . . C
C25 1.0099(5) 0.7693(5) 0.5837(3) 0.0211(11) Uani d . 1 . . C
C31 1.0226(5) 0.4004(5) 0.7699(4) 0.0197(11) Uani d . 1 . . C
C33 0.8454(5) 0.3658(5) 0.9501(3) 0.0234(12) Uani d . 1 . . C
C16 0.6495(5) 0.7809(4) 0.7182(3) 0.0175(10) Uani d . 1 . . C
C38 0.5446(5) 0.4142(5) 0.8959(4) 0.0243(12) Uani d . 1 . . C
H38A 0.5615 0.4349 0.8377 0.036 Uiso calc R 1 . . H
H38B 0.5234 0.4786 0.9262 0.036 Uiso calc R 1 . . H
H38C 0.4792 0.3481 0.8916 0.036 Uiso calc R 1 . . H
C28 1.0585(6) 0.3569(6) 0.9415(4) 0.0356(15) Uani d . 1 . . C
H28 1.0686 0.3401 1.0006 0.043 Uiso calc R 1 . . H
C1 0.6450(5) 0.5333(4) 0.6197(3) 0.0180(11) Uani d . 1 . . C
H1A 0.564 0.5273 0.6343 0.022 Uiso calc R 1 . . H
H1B 0.6572 0.5891 0.5746 0.022 Uiso calc R 1 . . H
C17 0.6003(5) 0.8643(4) 0.7549(4) 0.0218(11) Uani d . 1 . . C
C20 0.6808(5) 0.7046(4) 0.8543(3) 0.0182(11) Uani d . 1 . . C
C29 1.1505(6) 0.3648(6) 0.8925(4) 0.0360(15) Uani d . 1 . . C
H29 1.2257 0.3562 0.918 0.043 Uiso calc R 1 . . H
C18 0.5906(5) 0.8663(5) 0.8420(4) 0.0252(12) Uani d . 1 . . C
C2 0.6591(5) 0.4160(4) 0.5837(3) 0.0163(10) Uani d . 1 . . C
H2A 0.7345 0.4245 0.5591 0.02 Uiso calc R 1 . . H
H2B 0.5946 0.3862 0.5367 0.02 Uiso calc R 1 . . H
C32 0.9966(5) 0.4154(5) 0.6760(4) 0.0237(12) Uani d . 1 . . C
H32A 0.9152 0.4247 0.663 0.036 Uiso calc R 1 . . H
H32B 1.0073 0.3482 0.6428 0.036 Uiso calc R 1 . . H
H32C 1.0501 0.4832 0.66 0.036 Uiso calc R 1 . . H
C34 0.8466(7) 0.3330(8) 1.0338(4) 0.050(2) Uani d . 1 . . C
H34 0.9159 0.3167 1.0642 0.06 Uiso calc R 1 . . H
C35 0.7450(7) 0.3241(8) 1.0734(4) 0.053(2) Uani d . 1 . . C
H35 0.7427 0.2982 1.1302 0.064 Uiso calc R 1 . . H
C36 0.6493(6) 0.3532(6) 1.0297(4) 0.0309(14) Uani d . 1 . . C
H36 0.5806 0.3515 1.057 0.037 Uiso calc R 1 . . H



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

# MOLECULAR GEOMETRY

_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 N1 . 2.025(4) ?
Cu1 N2 . 2.041(4) ?
Cu1 P1 . 2.2425(15) ?
Cu1 P2 . 2.2659(15) ?
P1 C21 . 1.837(5) ?
P1 C15 . 1.843(6) ?
P1 C1 . 1.853(5) ?
P3 F24 . 1.587(4) ?
P3 F25 . 1.592(4) ?
P3 F23 . 1.593(4) ?
P3 F22 . 1.604(4) ?
P3 F26 . 1.604(4) ?
P3 F21 . 1.607(3) ?
P2 C3 . 1.836(5) ?
P2 C2 . 1.837(5) ?
P2 C9 . 1.846(5) ?
F14 C5 . 1.334(6) ?
F16 C10 . 1.347(6) ?
F13 C6 . 1.341(6) ?
F7 C17 . 1.338(6) ?
F19 C13 . 1.339(6) ?
F15 C4 . 1.345(6) ?
F10 C20 . 1.337(6) ?
F6 C16 . 1.346(6) ?
F9 C19 . 1.344(6) ?
F4 C22 . 1.358(6) ?
F2 C25 . 1.329(6) ?
F17 C11 . 1.342(6) ?
F18 C12 . 1.333(7) ?
F11 C8 . 1.346(6) ?
F12 C7 . 1.354(6) ?
F20 C14 . 1.342(6) ?
F8 C18 . 1.327(6) ?
F5 C23 . 1.334(6) ?
F1 C24 . 1.333(6) ?
F3 C26 . 1.337(6) ?
N1 C27 . 1.346(7) ?
N1 C31 . 1.351(7) ?
N2 C37 . 1.341(7) ?
N2 C33 . 1.350(7) ?
C4 C5 . 1.380(7) ?
C4 C3 . 1.386(7) ?
C9 C14 . 1.387(7) ?
C9 C10 . 1.394(7) ?
C6 C7 . 1.369(8) ?
C6 C5 . 1.379(8) ?
C12 C13 . 1.377(8) ?
C12 C11 . 1.386(9) ?
C26 C25 . 1.387(8) ?
C26 C21 . 1.389(7) ?
C23 C22 . 1.368(8) ?
C23 C24 . 1.374(8) ?
C3 C8 . 1.393(7) ?
C15 C16 . 1.382(8) ?
C15 C20 . 1.390(7) ?
C30 C29 . 1.371(9) ?
C30 C31 . 1.389(8) ?
C30 H30 . 0.95 ?
C21 C22 . 1.394(8) ?
C7 C8 . 1.368(8) ?
C24 C25 . 1.394(8) ?
C37 C36 . 1.386(8) ?
C37 C38 . 1.496(8) ?
C19 C20 . 1.371(8) ?
C19 C18 . 1.386(8) ?
C10 C11 . 1.366(8) ?
C13 C14 . 1.381(8) ?
C27 C28 . 1.394(8) ?
C27 C33 . 1.494(8) ?
C31 C32 . 1.485(8) ?
C33 C34 . 1.375(8) ?
C16 C17 . 1.389(8) ?
C38 H38A . 0.98 ?
C38 H38B . 0.98 ?
C38 H38C . 0.98 ?
C28 C29 . 1.381(9) ?
C28 H28 . 0.95 ?
C1 C2 . 1.544(7) ?
C1 H1A . 0.99 ?
C1 H1B . 0.99 ?
C17 C18 . 1.376(8) ?
C29 H29 . 0.95 ?
C2 H2A . 0.99 ?
C2 H2B . 0.99 ?
C32 H32A . 0.98 ?
C32 H32B . 0.98 ?
C32 H32C . 0.98 ?
C34 C35 . 1.389(10) ?
C34 H34 . 0.95 ?
C35 C36 . 1.356(10) ?
C35 H35 . 0.95 ?
C36 H36 . 0.95 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 N2 82.65(18) . . ?
N1 Cu1 P1 119.52(13) . . ?
N2 Cu1 P1 125.77(13) . . ?
N1 Cu1 P2 119.40(13) . . ?
N2 Cu1 P2 120.86(13) . . ?
P1 Cu1 P2 92.01(5) . . ?
C21 P1 C15 97.4(2) . . ?
C21 P1 C1 108.7(2) . . ?
C15 P1 C1 103.1(2) . . ?
C21 P1 Cu1 119.01(17) . . ?
C15 P1 Cu1 124.05(18) . . ?
C1 P1 Cu1 103.11(17) . . ?
F24 P3 F25 179.1(3) . . ?
F24 P3 F23 90.5(2) . . ?
F25 P3 F23 90.3(3) . . ?
F24 P3 F22 88.8(3) . . ?
F25 P3 F22 90.4(3) . . ?
F23 P3 F22 179.2(3) . . ?
F24 P3 F26 89.2(2) . . ?
F25 P3 F26 90.3(2) . . ?
F23 P3 F26 89.8(2) . . ?
F22 P3 F26 90.6(2) . . ?
F24 P3 F21 90.5(2) . . ?
F25 P3 F21 90.0(2) . . ?
F23 P3 F21 90.38(19) . . ?
F22 P3 F21 89.3(2) . . ?
F26 P3 F21 179.7(2) . . ?
C3 P2 C2 103.8(2) . . ?
C3 P2 C9 100.1(2) . . ?
C2 P2 C9 109.3(2) . . ?
C3 P2 Cu1 124.40(18) . . ?
C2 P2 Cu1 101.46(17) . . ?
C9 P2 Cu1 116.80(16) . . ?
C27 N1 C31 119.8(5) . . ?
C27 N1 Cu1 113.0(4) . . ?
C31 N1 Cu1 127.3(4) . . ?
C37 N2 C33 119.4(5) . . ?
C37 N2 Cu1 128.6(4) . . ?
C33 N2 Cu1 111.9(3) . . ?
F15 C4 C5 117.3(5) . . ?
F15 C4 C3 119.7(4) . . ?
C5 C4 C3 122.9(5) . . ?
C14 C9 C10 115.7(5) . . ?
C14 C9 P2 128.1(4) . . ?
C10 C9 P2 116.1(4) . . ?
F13 C6 C7 120.1(5) . . ?
F13 C6 C5 119.7(5) . . ?
C7 C6 C5 120.2(5) . . ?
F18 C12 C13 119.9(5) . . ?
F18 C12 C11 120.8(5) . . ?
C13 C12 C11 119.3(5) . . ?
F3 C26 C25 117.0(5) . . ?
F3 C26 C21 120.8(5) . . ?
C25 C26 C21 122.2(5) . . ?
F5 C23 C22 121.2(5) . . ?
F5 C23 C24 120.0(5) . . ?
C22 C23 C24 118.9(5) . . ?
C4 C3 C8 116.0(5) . . ?
C4 C3 P2 122.9(4) . . ?
C8 C3 P2 121.1(4) . . ?
C16 C15 C20 116.4(5) . . ?
C16 C15 P1 122.7(4) . . ?
C20 C15 P1 120.9(4) . . ?
C29 C30 C31 120.2(5) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
F14 C5 C6 120.3(5) . . ?
F14 C5 C4 121.1(5) . . ?
C6 C5 C4 118.6(5) . . ?
C26 C21 C22 115.1(5) . . ?
C26 C21 P1 127.7(4) . . ?
C22 C21 P1 117.2(4) . . ?
F12 C7 C8 120.4(5) . . ?
F12 C7 C6 119.5(5) . . ?
C8 C7 C6 120.0(5) . . ?
F1 C24 C23 120.4(5) . . ?
F1 C24 C25 119.9(5) . . ?
C23 C24 C25 119.6(5) . . ?
N2 C37 C36 120.8(5) . . ?
N2 C37 C38 118.8(5) . . ?
C36 C37 C38 120.4(5) . . ?
F9 C19 C20 120.3(5) . . ?
F9 C19 C18 119.3(5) . . ?
C20 C19 C18 120.3(5) . . ?
F16 C10 C11 118.4(5) . . ?
F16 C10 C9 118.3(5) . . ?
C11 C10 C9 123.3(5) . . ?
F11 C8 C7 117.4(5) . . ?
F11 C8 C3 120.4(5) . . ?
C7 C8 C3 122.2(5) . . ?
F4 C22 C23 117.5(5) . . ?
F4 C22 C21 118.1(5) . . ?
C23 C22 C21 124.4(5) . . ?
F19 C13 C12 119.1(5) . . ?
F19 C13 C14 120.9(5) . . ?
C12 C13 C14 120.0(5) . . ?
F20 C14 C13 116.6(5) . . ?
F20 C14 C9 121.1(5) . . ?
C13 C14 C9 122.3(5) . . ?
F17 C11 C10 121.1(5) . . ?
F17 C11 C12 119.5(5) . . ?
C10 C11 C12 119.4(5) . . ?
N1 C27 C28 121.4(5) . . ?
N1 C27 C33 115.8(5) . . ?
C28 C27 C33 122.8(5) . . ?
F2 C25 C26 120.8(5) . . ?
F2 C25 C24 119.5(5) . . ?
C26 C25 C24 119.7(5) . . ?
N1 C31 C30 120.5(5) . . ?
N1 C31 C32 117.5(5) . . ?
C30 C31 C32 121.9(5) . . ?
N2 C33 C34 121.4(5) . . ?
N2 C33 C27 116.6(5) . . ?
C34 C33 C27 122.0(5) . . ?
F6 C16 C15 120.1(5) . . ?
F6 C16 C17 117.5(5) . . ?
C15 C16 C17 122.5(5) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C29 C28 C27 118.9(6) . . ?
C29 C28 H28 120.5 . . ?
C27 C28 H28 120.5 . . ?
C2 C1 P1 111.7(4) . . ?
C2 C1 H1A 109.3 . . ?
P1 C1 H1A 109.3 . . ?
C2 C1 H1B 109.3 . . ?
P1 C1 H1B 109.3 . . ?
H1A C1 H1B 107.9 . . ?
F7 C17 C18 120.4(5) . . ?
F7 C17 C16 120.1(5) . . ?
C18 C17 C16 119.5(5) . . ?
F10 C20 C19 117.1(5) . . ?
F10 C20 C15 120.8(5) . . ?
C19 C20 C15 122.1(5) . . ?
C30 C29 C28 119.2(6) . . ?
C30 C29 H29 120.4 . . ?
C28 C29 H29 120.4 . . ?
F8 C18 C17 120.4(5) . . ?
F8 C18 C19 120.5(5) . . ?
C17 C18 C19 119.1(5) . . ?
C1 C2 P2 110.7(3) . . ?
C1 C2 H2A 109.5 . . ?
P2 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
P2 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C33 C34 C35 119.1(6) . . ?
C33 C34 H34 120.4 . . ?
C35 C34 H34 120.4 . . ?
C36 C35 C34 118.9(6) . . ?
C36 C35 H35 120.5 . . ?
C34 C35 H35 120.5 . . ?
C35 C36 C37 120.2(6) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 H36 119.9 . . ?

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF

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

data_6PF6
_database_code_depnum_ccdc_archive 'CCDC 1042037'
_audit_update_record             
;
2015-04-01 deposited with the CCDC.
2015-04-10 downloaded from the CCDC.
;

_audit_creation_date             2014-06-19T13:35:24-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

# CHEMICAL DATA

_chemical_name_systematic        
;
 ?
;
_chemical_formula_sum            'C41 H26 Cu F26 N2 O3 P3'
_chemical_formula_analytical     ?
_chemical_formula_weight         1245.09

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

# CRYSTAL DATA

_symmetry_space_group_name_H-M   P21/c
_symmetry_cell_setting           monoclinic
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.290(5)
_cell_length_b                   19.920(6)
_cell_length_c                   20.107(5)
_cell_angle_alpha                90
_cell_angle_beta                 122.495(16)
_cell_angle_gamma                90
_cell_volume                     4490(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    966
_cell_measurement_theta_min      3.0402
_cell_measurement_theta_max      27.4835
_cell_measurement_temperature    123(2)
_exptl_crystal_description       Plate
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_crystal_density_diffrn    1.842
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2472
_exptl_absorpt_coefficient_mu    0.746
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9301
_exptl_absorpt_correction_T_max  1

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

# EXPERIMENTAL DATA

_exptl_special_details           
;
 ?
;
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device_type  
;
        Saturn70 CCD (4x4 bin mode)
;
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_method       dtcell.ref
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            41883
_diffrn_reflns_av_R_equivalents  0.0828
_diffrn_reflns_av_unetI/netI     0.0534
_diffrn_reflns_theta_min         3.1
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measured_fraction_theta_full 0.974
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_reduction_process 'Lp corrections applied'

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

# STRUCTURE SOLUTION

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

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

# REFINEMENT DATA

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_reflns_number_total             10025
_reflns_number_gt                9128
_reflns_threshold_expression     >2sigma(I)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0541
_refine_ls_wR_factor_ref         0.1111
_refine_ls_goodness_of_fit_ref   1.194
_refine_ls_restrained_S_all      1.194
_refine_ls_number_reflns         10025
_refine_ls_number_parameters     685
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0265P)²+5.1238P] where P=(Fo²+2Fc²)/3'
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.524
_refine_diff_density_min         -0.445
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_structure_solution    
;
         'SIR92 (Giacovazzo et al, 1992)'
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'Mercury (Macrae et al., 2006)'

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

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Cu1 0.04249(3) 0.172473(15) 0.267108(19) 0.01874(9) Uani d . 1 . . Cu
P1 -0.01962(6) 0.28144(3) 0.24871(4) 0.01704(15) Uani d . 1 . . P
P2 0.23122(6) 0.20328(3) 0.35023(4) 0.01836(15) Uani d . 1 . . P
P3 0.13228(7) 0.28846(4) 0.04674(4) 0.02343(17) Uani d . 1 . . P
F10 -0.14854(16) 0.21495(7) 0.31843(10) 0.0273(4) Uani d . 1 . . F
F1 -0.23663(15) 0.22265(8) 0.11364(9) 0.0250(4) Uani d . 1 . . F
F7 -0.21604(17) 0.48399(8) 0.30038(10) 0.0293(4) Uani d . 1 . . F
F6 -0.08118(16) 0.43105(7) 0.25257(10) 0.0256(4) Uani d . 1 . . F
F22 0.15004(17) 0.28432(9) 0.13210(10) 0.0358(4) Uani d . 1 . . F
F2 -0.37014(15) 0.26088(9) -0.03806(10) 0.0298(4) Uani d . 1 . . F
F5 0.01836(15) 0.40827(8) 0.16600(9) 0.0263(4) Uani d . 1 . . F
F23 0.1731(2) 0.21187(9) 0.05468(12) 0.0421(5) Uani d . 1 . . F
F12 0.60332(16) 0.18900(9) 0.63758(10) 0.0366(5) Uani d . 1 . . F
F8 -0.31798(16) 0.40332(9) 0.35808(11) 0.0323(4) Uani d . 1 . . F
F3 -0.30956(16) 0.37128(9) -0.08805(9) 0.0319(4) Uani d . 1 . . F
F9 -0.27655(16) 0.26944(8) 0.37050(11) 0.0303(4) Uani d . 1 . . F
F11 0.45841(15) 0.25499(8) 0.50270(10) 0.0282(4) Uani d . 1 . . F
F4 -0.11527(16) 0.44471(8) 0.01638(10) 0.0292(4) Uani d . 1 . . F
F26 0.09052(18) 0.36466(9) 0.03852(11) 0.0373(4) Uani d . 1 . . F
F24 0.26772(17) 0.31193(9) 0.08628(12) 0.0384(5) Uani d . 1 . . F
F21 -0.00324(17) 0.26460(10) 0.00706(11) 0.0392(5) Uani d . 1 . . F
F17 0.48803(17) 0.31250(10) 0.25001(12) 0.0388(5) Uani d . 1 . . F
F13 0.55853(18) 0.05936(10) 0.65336(11) 0.0466(5) Uani d . 1 . . F
F20 0.31827(18) 0.08791(8) 0.30759(11) 0.0355(4) Uani d . 1 . . F
F15 0.21664(16) 0.06125(8) 0.39919(11) 0.0392(5) Uani d . 1 . . F
F25 0.11412(18) 0.29263(9) -0.03890(10) 0.0362(4) Uani d . 1 . . F
F16 0.35791(16) 0.32403(8) 0.31311(12) 0.0327(4) Uani d . 1 . . F
F18 0.5399(2) 0.19075(12) 0.21711(13) 0.0508(6) Uani d . 1 . . F
F19 0.4534(2) 0.07787(10) 0.24560(13) 0.0494(6) Uani d . 1 . . F
O100 0.37535(19) 0.06720(11) -0.04072(13) 0.0326(5) Uani d . 1 . . O
O1 -0.13768(19) 0.00575(10) -0.03338(11) 0.0257(4) Uani d . 1 . . O
O2 -0.3041(2) -0.03501(10) 0.25473(13) 0.0313(5) Uani d . 1 . . O
F14 0.36548(19) -0.00392(10) 0.53298(13) 0.0518(6) Uani d . 1 . . F
C7 -0.1949(2) 0.01371(13) 0.20805(16) 0.0194(6) Uani d . 1 . . C
H7 -0.24 -0.0119 0.1611 0.023 Uiso calc R 1 . . H
N2 -0.0439(2) 0.09613(10) 0.28248(13) 0.0194(5) Uani d . 1 . . N
C13 -0.1023(2) 0.31316(13) 0.14664(15) 0.0188(5) Uani d . 1 . . C
C19 -0.1062(2) 0.32059(13) 0.28545(15) 0.0189(5) Uani d . 1 . . C
N1 -0.0148(2) 0.12280(10) 0.16501(13) 0.0189(5) Uani d . 1 . . N
C15 -0.2727(2) 0.29620(14) 0.01332(16) 0.0216(6) Uani d . 1 . . C
C5 -0.0840(2) 0.06945(12) 0.15386(15) 0.0176(5) Uani d . 1 . . C
C16 -0.2428(3) 0.35258(14) -0.01231(16) 0.0230(6) Uani d . 1 . . C
C25 0.3311(2) 0.16138(13) 0.44540(16) 0.0206(6) Uani d . 1 . . C
C3 -0.1014(2) 0.04255(13) 0.03229(16) 0.0205(6) Uani d . 1 . . C
C22 -0.2481(3) 0.37747(14) 0.33597(16) 0.0228(6) Uani d . 1 . . C
C18 -0.0754(2) 0.36979(13) 0.11815(16) 0.0197(6) Uani d . 1 . . C
C20 -0.1270(3) 0.38964(13) 0.28253(16) 0.0205(6) Uani d . 1 . . C
C17 -0.1439(3) 0.38937(13) 0.04027(17) 0.0225(6) Uani d . 1 . . C
C8 -0.2146(3) 0.00671(13) 0.26932(17) 0.0213(6) Uani d . 1 . . C
C31 0.3310(2) 0.20573(13) 0.31269(16) 0.0211(6) Uani d . 1 . . C
C10 -0.0602(3) 0.08608(13) 0.34182(16) 0.0211(6) Uani d . 1 . . C
H10 -0.0114 0.1105 0.3893 0.025 Uiso calc R 1 . . H
C14 -0.2036(2) 0.27728(13) 0.09097(16) 0.0195(5) Uani d . 1 . . C
C30 0.3107(3) 0.09499(14) 0.45650(17) 0.0264(6) Uani d . 1 . . C
C24 -0.1594(2) 0.28180(13) 0.31563(16) 0.0200(6) Uani d . 1 . . C
C11 -0.2177(3) -0.04899(16) -0.04971(19) 0.0317(7) Uani d . 1 . . C
H11A -0.2367 -0.0712 -0.0987 0.048 Uiso calc R 1 . . H
H11B -0.2912 -0.032 -0.0555 0.048 Uiso calc R 1 . . H
H11C -0.1798 -0.0813 -0.0061 0.048 Uiso calc R 1 . . H
C26 0.4312(3) 0.19121(13) 0.50833(17) 0.0216(6) Uani d . 1 . . C
C2 -0.0327(3) 0.09862(14) 0.04267(17) 0.0241(6) Uani d . 1 . . C
H2 -0.0152 0.1107 0.0043 0.029 Uiso calc R 1 . . H
C6 -0.1094(2) 0.05812(12) 0.21657(15) 0.0170(5) Uani d . 1 . . C
C101 0.4786(3) 0.08542(13) -0.00112(18) 0.0259(6) Uani d . 1 . . C
C1 0.0095(3) 0.13651(14) 0.10983(17) 0.0227(6) Uani d . 1 . . C
H1 0.0583 0.1742 0.1174 0.027 Uiso calc R 1 . . H
C34 0.4718(3) 0.19540(18) 0.24737(19) 0.0341(7) Uani d . 1 . . C
C32 0.3774(2) 0.26172(14) 0.29694(17) 0.0232(6) Uani d . 1 . . C
C21 -0.1958(3) 0.41791(13) 0.30679(16) 0.0214(6) Uani d . 1 . . C
C37 0.1236(2) 0.32702(12) 0.29959(16) 0.0196(6) Uani d . 1 . . C
H37A 0.1536 0.331 0.2641 0.023 Uiso calc R 1 . . H
H37B 0.1114 0.3729 0.3129 0.023 Uiso calc R 1 . . H
C33 0.4455(3) 0.25722(15) 0.26437(17) 0.0276(7) Uani d . 1 . . C
C9 -0.1433(3) 0.04251(13) 0.33841(16) 0.0218(6) Uani d . 1 . . C
H9 -0.1516 0.0372 0.3822 0.026 Uiso calc R 1 . . H
C28 0.4850(3) 0.09234(16) 0.58622(18) 0.0304(7) Uani d . 1 . . C
C4 -0.1289(2) 0.02774(13) 0.08830(15) 0.0183(5) Uani d . 1 . . C
H4 -0.1771 -0.0099 0.082 0.022 Uiso calc R 1 . . H
C29 0.3866(3) 0.06062(15) 0.52514(19) 0.0318(7) Uani d . 1 . . C
C27 0.5075(3) 0.15821(15) 0.57786(17) 0.0262(6) Uani d . 1 . . C
C100 0.5341(3) 0.10244(17) 0.0840(2) 0.0448(9) Uani d . 1 . . C
H10A 0.4753 0.0961 0.0987 0.067 Uiso calc R 1 . . H
H10B 0.5605 0.1493 0.0929 0.067 Uiso calc R 1 . . H
H10C 0.6028 0.0731 0.1163 0.067 Uiso calc R 1 . . H
C12 -0.3296(3) -0.04202(17) 0.3153(2) 0.0366(8) Uani d . 1 . . C
H12A -0.3958 -0.0736 0.2978 0.055 Uiso calc R 1 . . H
H12B -0.3517 0.0018 0.326 0.055 Uiso calc R 1 . . H
H12C -0.2588 -0.059 0.3635 0.055 Uiso calc R 1 . . H
C23 -0.2279(2) 0.30903(14) 0.34130(16) 0.0212(6) Uani d . 1 . . C
C36 0.3588(3) 0.14438(14) 0.29306(17) 0.0269(7) Uani d . 1 . . C
C38 0.2161(2) 0.29012(13) 0.37523(16) 0.0206(6) Uani d . 1 . . C
H39A 0.1903 0.2899 0.4131 0.025 Uiso calc R 1 . . H
H39B 0.294 0.3134 0.4001 0.025 Uiso calc R 1 . . H
C102 0.5531(3) 0.09164(16) -0.0355(2) 0.0419(9) Uani d . 1 . . C
H10D 0.5057 0.0791 -0.0914 0.063 Uiso calc R 1 . . H
H10E 0.6223 0.0618 -0.0074 0.063 Uiso calc R 1 . . H
H10F 0.5804 0.1381 -0.0305 0.063 Uiso calc R 1 . . H
C35 0.4274(3) 0.13846(16) 0.26172(19) 0.0333(7) Uani d . 1 . . C



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

# MOLECULAR GEOMETRY

_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 N1 . 2.023(2) ?
Cu1 N2 . 2.027(2) ?
Cu1 P2 . 2.2265(11) ?
Cu1 P1 . 2.2807(9) ?
P1 C19 . 1.842(3) ?
P1 C13 . 1.843(3) ?
P1 C37 . 1.845(3) ?
P2 C25 . 1.841(3) ?
P2 C38 . 1.842(3) ?
P2 C31 . 1.846(3) ?
P3 F26 . 1.5940(19) ?
P3 F24 . 1.598(2) ?
P3 F23 . 1.5983(19) ?
P3 F21 . 1.601(2) ?
P3 F22 . 1.6041(19) ?
P3 F25 . 1.6073(19) ?
F10 C24 . 1.337(3) ?
F1 C14 . 1.342(3) ?
F7 C21 . 1.336(3) ?
F6 C20 . 1.344(3) ?
F2 C15 . 1.342(3) ?
F5 C18 . 1.333(3) ?
F12 C27 . 1.340(3) ?
F8 C22 . 1.330(3) ?
F3 C16 . 1.339(3) ?
F9 C23 . 1.339(3) ?
F11 C26 . 1.342(3) ?
F4 C17 . 1.337(3) ?
F17 C33 . 1.338(3) ?
F13 C28 . 1.339(3) ?
F20 C36 . 1.346(3) ?
F15 C30 . 1.340(3) ?
F16 C32 . 1.343(3) ?
F18 C34 . 1.337(4) ?
F19 C35 . 1.342(4) ?
O100 C101 . 1.215(4) ?
O1 C3 . 1.352(3) ?
O1 C11 . 1.432(4) ?
O2 C8 . 1.348(3) ?
O2 C12 . 1.437(4) ?
F14 C29 . 1.343(3) ?
C7 C6 . 1.377(4) ?
C7 C8 . 1.397(4) ?
C7 H7 . 0.95 ?
N2 C10 . 1.337(4) ?
N2 C6 . 1.359(3) ?
C13 C18 . 1.396(4) ?
C13 C14 . 1.399(4) ?
C19 C24 . 1.388(4) ?
C19 C20 . 1.398(4) ?
N1 C1 . 1.340(4) ?
N1 C5 . 1.343(3) ?
C15 C14 . 1.372(4) ?
C15 C16 . 1.381(4) ?
C5 C4 . 1.393(4) ?
C5 C6 . 1.487(4) ?
C16 C17 . 1.374(4) ?
C25 C26 . 1.384(4) ?
C25 C30 . 1.392(4) ?
C3 C2 . 1.385(4) ?
C3 C4 . 1.390(4) ?
C22 C23 . 1.382(4) ?
C22 C21 . 1.383(4) ?
C18 C17 . 1.379(4) ?
C20 C21 . 1.368(4) ?
C8 C9 . 1.386(4) ?
C31 C32 . 1.391(4) ?
C31 C36 . 1.394(4) ?
C10 C9 . 1.378(4) ?
C10 H10 . 0.95 ?
C30 C29 . 1.377(4) ?
C24 C23 . 1.376(4) ?
C11 H11A . 0.98 ?
C11 H11B . 0.98 ?
C11 H11C . 0.98 ?
C26 C27 . 1.375(4) ?
C2 C1 . 1.376(4) ?
C2 H2 . 0.95 ?
C101 C102 . 1.486(5) ?
C101 C100 . 1.495(5) ?
C1 H1 . 0.95 ?
C34 C33 . 1.373(5) ?
C34 C35 . 1.379(5) ?
C32 C33 . 1.376(4) ?
C37 C38 . 1.535(4) ?
C37 H37A . 0.99 ?
C37 H37B . 0.99 ?
C9 H9 . 0.95 ?
C28 C27 . 1.376(4) ?
C28 C29 . 1.376(4) ?
C4 H4 . 0.95 ?
C100 H10A . 0.98 ?
C100 H10B . 0.98 ?
C100 H10C . 0.98 ?
C12 H12A . 0.98 ?
C12 H12B . 0.98 ?
C12 H12C . 0.98 ?
C36 C35 . 1.364(5) ?
C38 H39A . 0.99 ?
C38 H39B . 0.99 ?
C102 H10D . 0.98 ?
C102 H10E . 0.98 ?
C102 H10F . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 N2 81.51(9) . . ?
N1 Cu1 P2 123.70(7) . . ?
N2 Cu1 P2 126.47(7) . . ?
N1 Cu1 P1 113.24(7) . . ?
N2 Cu1 P1 123.62(7) . . ?
P2 Cu1 P1 91.32(3) . . ?
C19 P1 C13 100.02(12) . . ?
C19 P1 C37 104.50(13) . . ?
C13 P1 C37 105.62(13) . . ?
C19 P1 Cu1 125.99(9) . . ?
C13 P1 Cu1 117.03(9) . . ?
C37 P1 Cu1 101.70(9) . . ?
C25 P2 C38 105.39(12) . . ?
C25 P2 C31 99.32(13) . . ?
C38 P2 C31 107.11(13) . . ?
C25 P2 Cu1 123.19(9) . . ?
C38 P2 Cu1 102.70(9) . . ?
C31 P2 Cu1 117.88(9) . . ?
F26 P3 F24 90.54(11) . . ?
F26 P3 F23 179.54(11) . . ?
F24 P3 F23 89.91(11) . . ?
F26 P3 F21 89.73(11) . . ?
F24 P3 F21 179.72(13) . . ?
F23 P3 F21 89.81(11) . . ?
F26 P3 F22 90.16(10) . . ?
F24 P3 F22 90.22(11) . . ?
F23 P3 F22 89.83(11) . . ?
F21 P3 F22 89.85(11) . . ?
F26 P3 F25 89.79(10) . . ?
F24 P3 F25 89.92(11) . . ?
F23 P3 F25 90.22(11) . . ?
F21 P3 F25 90.01(11) . . ?
F22 P3 F25 179.85(13) . . ?
C3 O1 C11 117.9(2) . . ?
C8 O2 C12 117.3(2) . . ?
C6 C7 C8 119.2(2) . . ?
C6 C7 H7 120.4 . . ?
C8 C7 H7 120.4 . . ?
C10 N2 C6 117.4(2) . . ?
C10 N2 Cu1 128.67(18) . . ?
C6 N2 Cu1 112.82(18) . . ?
C18 C13 C14 115.7(2) . . ?
C18 C13 P1 127.1(2) . . ?
C14 C13 P1 117.2(2) . . ?
C24 C19 C20 115.5(3) . . ?
C24 C19 P1 121.0(2) . . ?
C20 C19 P1 123.5(2) . . ?
C1 N1 C5 118.1(2) . . ?
C1 N1 Cu1 127.85(18) . . ?
C5 N1 Cu1 114.03(18) . . ?
F2 C15 C14 120.8(2) . . ?
F2 C15 C16 119.4(2) . . ?
C14 C15 C16 119.8(3) . . ?
N1 C5 C4 122.4(3) . . ?
N1 C5 C6 115.2(2) . . ?
C4 C5 C6 122.4(2) . . ?
F3 C16 C17 120.1(3) . . ?
F3 C16 C15 120.2(3) . . ?
C17 C16 C15 119.7(3) . . ?
C26 C25 C30 115.8(3) . . ?
C26 C25 P2 123.9(2) . . ?
C30 C25 P2 120.3(2) . . ?
O1 C3 C2 116.4(3) . . ?
O1 C3 C4 124.4(2) . . ?
C2 C3 C4 119.2(2) . . ?
F8 C22 C23 119.8(3) . . ?
F8 C22 C21 121.1(2) . . ?
C23 C22 C21 119.1(3) . . ?
F5 C18 C17 116.6(2) . . ?
F5 C18 C13 121.0(2) . . ?
C17 C18 C13 122.4(2) . . ?
F6 C20 C21 117.2(2) . . ?
F6 C20 C19 119.8(2) . . ?
C21 C20 C19 123.0(3) . . ?
F4 C17 C16 120.2(2) . . ?
F4 C17 C18 120.0(3) . . ?
C16 C17 C18 119.9(3) . . ?
O2 C8 C9 125.7(3) . . ?
O2 C8 C7 115.5(2) . . ?
C9 C8 C7 118.8(3) . . ?
C32 C31 C36 114.9(3) . . ?
C32 C31 P2 128.2(2) . . ?
C36 C31 P2 116.8(2) . . ?
N2 C10 C9 124.1(3) . . ?
N2 C10 H10 118 . . ?
C9 C10 H10 118 . . ?
F1 C14 C15 117.9(2) . . ?
F1 C14 C13 119.5(2) . . ?
C15 C14 C13 122.6(2) . . ?
F15 C30 C29 117.1(2) . . ?
F15 C30 C25 120.7(3) . . ?
C29 C30 C25 122.2(3) . . ?
F10 C24 C23 117.1(2) . . ?
F10 C24 C19 120.2(2) . . ?
C23 C24 C19 122.6(2) . . ?
O1 C11 H11A 109.5 . . ?
O1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
O1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
F11 C26 C27 116.9(2) . . ?
F11 C26 C25 120.0(2) . . ?
C27 C26 C25 123.1(3) . . ?
C1 C2 C3 118.6(3) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 H2 120.7 . . ?
N2 C6 C7 122.2(2) . . ?
N2 C6 C5 115.1(2) . . ?
C7 C6 C5 122.7(2) . . ?
O100 C101 C102 121.3(3) . . ?
O100 C101 C100 120.5(3) . . ?
C102 C101 C100 118.2(3) . . ?
N1 C1 C2 123.3(3) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
F18 C34 C33 120.0(3) . . ?
F18 C34 C35 120.6(3) . . ?
C33 C34 C35 119.4(3) . . ?
F16 C32 C33 115.9(3) . . ?
F16 C32 C31 121.3(3) . . ?
C33 C32 C31 122.8(3) . . ?
F7 C21 C20 120.7(3) . . ?
F7 C21 C22 119.6(3) . . ?
C20 C21 C22 119.7(2) . . ?
C38 C37 P1 110.64(18) . . ?
C38 C37 H37A 109.5 . . ?
P1 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
P1 C37 H37B 109.5 . . ?
H37A C37 H37B 108.1 . . ?
F17 C33 C34 119.4(3) . . ?
F17 C33 C32 120.7(3) . . ?
C34 C33 C32 119.9(3) . . ?
C10 C9 C8 118.1(3) . . ?
C10 C9 H9 120.9 . . ?
C8 C9 H9 120.9 . . ?
F13 C28 C27 120.2(3) . . ?
F13 C28 C29 120.2(3) . . ?
C27 C28 C29 119.6(3) . . ?
C3 C4 C5 118.4(2) . . ?
C3 C4 H4 120.8 . . ?
C5 C4 H4 120.8 . . ?
F14 C29 C28 119.6(3) . . ?
F14 C29 C30 120.5(3) . . ?
C28 C29 C30 120.0(3) . . ?
F12 C27 C26 121.2(3) . . ?
F12 C27 C28 119.4(3) . . ?
C26 C27 C28 119.3(3) . . ?
C101 C100 H10A 109.5 . . ?
C101 C100 H10B 109.5 . . ?
H10A C100 H10B 109.5 . . ?
C101 C100 H10C 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
O2 C12 H12A 109.5 . . ?
O2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
O2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
F9 C23 C24 120.3(2) . . ?
F9 C23 C22 119.7(3) . . ?
C24 C23 C22 120.0(3) . . ?
F20 C36 C35 118.2(3) . . ?
F20 C36 C31 118.3(3) . . ?
C35 C36 C31 123.5(3) . . ?
C37 C38 P2 109.02(18) . . ?
C37 C38 H39A 109.9 . . ?
P2 C38 H39A 109.9 . . ?
C37 C38 H39B 109.9 . . ?
P2 C38 H39B 109.9 . . ?
H39A C38 H39B 108.3 . . ?
C101 C102 H10D 109.5 . . ?
C101 C102 H10E 109.5 . . ?
H10D C102 H10E 109.5 . . ?
C101 C102 H10F 109.5 . . ?
H10D C102 H10F 109.5 . . ?
H10E C102 H10F 109.5 . . ?
F19 C35 C36 120.8(3) . . ?
F19 C35 C34 119.6(3) . . ?
C36 C35 C34 119.6(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Cu1 P1 C19 123.12(13) . . . . ?
N2 Cu1 P1 C19 27.81(14) . . . . ?
P2 Cu1 P1 C19 -109.01(11) . . . . ?
N1 Cu1 P1 C13 -4.60(13) . . . . ?
N2 Cu1 P1 C13 -99.91(13) . . . . ?
P2 Cu1 P1 C13 123.26(11) . . . . ?
N1 Cu1 P1 C37 -119.08(12) . . . . ?
N2 Cu1 P1 C37 145.61(12) . . . . ?
P2 Cu1 P1 C37 8.78(10) . . . . ?
N1 Cu1 P2 C25 -106.47(14) . . . . ?
N2 Cu1 P2 C25 -0.68(14) . . . . ?
P1 Cu1 P2 C25 134.20(11) . . . . ?
N1 Cu1 P2 C38 135.34(12) . . . . ?
N2 Cu1 P2 C38 -118.87(12) . . . . ?
P1 Cu1 P2 C38 16.01(10) . . . . ?
N1 Cu1 P2 C31 17.92(13) . . . . ?
N2 Cu1 P2 C31 123.71(13) . . . . ?
P1 Cu1 P2 C31 -101.40(10) . . . . ?
N1 Cu1 N2 C10 -177.1(2) . . . . ?
P2 Cu1 N2 C10 56.9(3) . . . . ?
P1 Cu1 N2 C10 -64.8(3) . . . . ?
N1 Cu1 N2 C6 -9.45(18) . . . . ?
P2 Cu1 N2 C6 -135.40(16) . . . . ?
P1 Cu1 N2 C6 102.88(18) . . . . ?
C19 P1 C13 C18 95.2(3) . . . . ?
C37 P1 C13 C18 -13.1(3) . . . . ?
Cu1 P1 C13 C18 -125.4(2) . . . . ?
C19 P1 C13 C14 -84.6(2) . . . . ?
C37 P1 C13 C14 167.1(2) . . . . ?
Cu1 P1 C13 C14 54.8(2) . . . . ?
C13 P1 C19 C24 122.1(2) . . . . ?
C37 P1 C19 C24 -128.7(2) . . . . ?
Cu1 P1 C19 C24 -12.2(3) . . . . ?
C13 P1 C19 C20 -55.4(3) . . . . ?
C37 P1 C19 C20 53.7(3) . . . . ?
Cu1 P1 C19 C20 170.27(18) . . . . ?
N2 Cu1 N1 C1 -175.2(2) . . . . ?
P2 Cu1 N1 C1 -46.7(3) . . . . ?
P1 Cu1 N1 C1 61.8(2) . . . . ?
N2 Cu1 N1 C5 3.81(18) . . . . ?
P2 Cu1 N1 C5 132.33(17) . . . . ?
P1 Cu1 N1 C5 -119.21(17) . . . . ?
C1 N1 C5 C4 1.2(4) . . . . ?
Cu1 N1 C5 C4 -177.9(2) . . . . ?
C1 N1 C5 C6 -178.8(2) . . . . ?
Cu1 N1 C5 C6 2.1(3) . . . . ?
F2 C15 C16 F3 -0.9(4) . . . . ?
C14 C15 C16 F3 179.8(3) . . . . ?
F2 C15 C16 C17 179.3(3) . . . . ?
C14 C15 C16 C17 -0.1(4) . . . . ?
C38 P2 C25 C26 -40.5(3) . . . . ?
C31 P2 C25 C26 70.3(3) . . . . ?
Cu1 P2 C25 C26 -157.4(2) . . . . ?
C38 P2 C25 C30 142.0(3) . . . . ?
C31 P2 C25 C30 -107.3(3) . . . . ?
Cu1 P2 C25 C30 25.1(3) . . . . ?
C11 O1 C3 C2 -174.4(3) . . . . ?
C11 O1 C3 C4 5.3(4) . . . . ?
C14 C13 C18 F5 179.3(2) . . . . ?
P1 C13 C18 F5 -0.5(4) . . . . ?
C14 C13 C18 C17 0.1(4) . . . . ?
P1 C13 C18 C17 -179.7(2) . . . . ?
C24 C19 C20 F6 -178.5(2) . . . . ?
P1 C19 C20 F6 -0.9(4) . . . . ?
C24 C19 C20 C21 -0.6(4) . . . . ?
P1 C19 C20 C21 177.0(2) . . . . ?
F3 C16 C17 F4 1.3(4) . . . . ?
C15 C16 C17 F4 -178.8(3) . . . . ?
F3 C16 C17 C18 -179.9(3) . . . . ?
C15 C16 C17 C18 0.0(4) . . . . ?
F5 C18 C17 F4 -0.4(4) . . . . ?
C13 C18 C17 F4 178.8(3) . . . . ?
F5 C18 C17 C16 -179.2(3) . . . . ?
C13 C18 C17 C16 0.0(4) . . . . ?
C12 O2 C8 C9 1.4(4) . . . . ?
C12 O2 C8 C7 -178.1(3) . . . . ?
C6 C7 C8 O2 176.6(2) . . . . ?
C6 C7 C8 C9 -2.9(4) . . . . ?
C25 P2 C31 C32 -116.0(3) . . . . ?
C38 P2 C31 C32 -6.6(3) . . . . ?
Cu1 P2 C31 C32 108.4(2) . . . . ?
C25 P2 C31 C36 68.1(2) . . . . ?
C38 P2 C31 C36 177.5(2) . . . . ?
Cu1 P2 C31 C36 -67.5(2) . . . . ?
C6 N2 C10 C9 -3.7(4) . . . . ?
Cu1 N2 C10 C9 163.5(2) . . . . ?
F2 C15 C14 F1 -0.1(4) . . . . ?
C16 C15 C14 F1 179.2(2) . . . . ?
F2 C15 C14 C13 -179.1(2) . . . . ?
C16 C15 C14 C13 0.2(4) . . . . ?
C18 C13 C14 F1 -179.2(2) . . . . ?
P1 C13 C14 F1 0.6(3) . . . . ?
C18 C13 C14 C15 -0.2(4) . . . . ?
P1 C13 C14 C15 179.6(2) . . . . ?
C26 C25 C30 F15 -179.7(3) . . . . ?
P2 C25 C30 F15 -2.0(4) . . . . ?
C26 C25 C30 C29 -1.2(5) . . . . ?
P2 C25 C30 C29 176.5(3) . . . . ?
C20 C19 C24 F10 177.7(2) . . . . ?
P1 C19 C24 F10 0.0(4) . . . . ?
C20 C19 C24 C23 -0.2(4) . . . . ?
P1 C19 C24 C23 -177.9(2) . . . . ?
C30 C25 C26 F11 179.4(3) . . . . ?
P2 C25 C26 F11 1.8(4) . . . . ?
C30 C25 C26 C27 0.4(4) . . . . ?
P2 C25 C26 C27 -177.2(2) . . . . ?
O1 C3 C2 C1 -178.0(2) . . . . ?
C4 C3 C2 C1 2.3(4) . . . . ?
C10 N2 C6 C7 4.0(4) . . . . ?
Cu1 N2 C6 C7 -165.2(2) . . . . ?
C10 N2 C6 C5 -177.6(2) . . . . ?
Cu1 N2 C6 C5 13.2(3) . . . . ?
C8 C7 C6 N2 -0.7(4) . . . . ?
C8 C7 C6 C5 -179.0(2) . . . . ?
N1 C5 C6 N2 -10.3(3) . . . . ?
C4 C5 C6 N2 169.7(2) . . . . ?
N1 C5 C6 C7 168.0(2) . . . . ?
C4 C5 C6 C7 -12.0(4) . . . . ?
C5 N1 C1 C2 -0.1(4) . . . . ?
Cu1 N1 C1 C2 178.9(2) . . . . ?
C3 C2 C1 N1 -1.6(4) . . . . ?
C36 C31 C32 F16 -179.8(2) . . . . ?
P2 C31 C32 F16 4.2(4) . . . . ?
C36 C31 C32 C33 0.1(4) . . . . ?
P2 C31 C32 C33 -175.9(2) . . . . ?
F6 C20 C21 F7 0.2(4) . . . . ?
C19 C20 C21 F7 -177.8(2) . . . . ?
F6 C20 C21 C22 178.1(2) . . . . ?
C19 C20 C21 C22 0.2(4) . . . . ?
F8 C22 C21 F7 -0.2(4) . . . . ?
C23 C22 C21 F7 179.1(2) . . . . ?
F8 C22 C21 C20 -178.2(2) . . . . ?
C23 C22 C21 C20 1.1(4) . . . . ?
C19 P1 C37 C38 93.6(2) . . . . ?
C13 P1 C37 C38 -161.34(19) . . . . ?
Cu1 P1 C37 C38 -38.7(2) . . . . ?
F18 C34 C33 F17 0.3(4) . . . . ?
C35 C34 C33 F17 -179.6(3) . . . . ?
F18 C34 C33 C32 -178.7(3) . . . . ?
C35 C34 C33 C32 1.3(5) . . . . ?
F16 C32 C33 F17 -0.3(4) . . . . ?
C31 C32 C33 F17 179.8(2) . . . . ?
F16 C32 C33 C34 178.7(3) . . . . ?
C31 C32 C33 C34 -1.1(4) . . . . ?
N2 C10 C9 C8 0.1(4) . . . . ?
O2 C8 C9 C10 -176.2(3) . . . . ?
C7 C8 C9 C10 3.3(4) . . . . ?
O1 C3 C4 C5 179.1(2) . . . . ?
C2 C3 C4 C5 -1.2(4) . . . . ?
N1 C5 C4 C3 -0.6(4) . . . . ?
C6 C5 C4 C3 179.5(2) . . . . ?
F13 C28 C29 F14 -0.7(5) . . . . ?
C27 C28 C29 F14 179.2(3) . . . . ?
F13 C28 C29 C30 179.4(3) . . . . ?
C27 C28 C29 C30 -0.6(5) . . . . ?
F15 C30 C29 F14 0.0(5) . . . . ?
C25 C30 C29 F14 -178.5(3) . . . . ?
F15 C30 C29 C28 179.9(3) . . . . ?
C25 C30 C29 C28 1.4(5) . . . . ?
F11 C26 C27 F12 1.2(4) . . . . ?
C25 C26 C27 F12 -179.7(3) . . . . ?
F11 C26 C27 C28 -178.8(3) . . . . ?
C25 C26 C27 C28 0.3(5) . . . . ?
F13 C28 C27 F12 -0.2(5) . . . . ?
C29 C28 C27 F12 179.8(3) . . . . ?
F13 C28 C27 C26 179.8(3) . . . . ?
C29 C28 C27 C26 -0.2(5) . . . . ?
F10 C24 C23 F9 2.6(4) . . . . ?
C19 C24 C23 F9 -179.5(2) . . . . ?
F10 C24 C23 C22 -176.5(2) . . . . ?
C19 C24 C23 C22 1.4(4) . . . . ?
F8 C22 C23 F9 -1.6(4) . . . . ?
C21 C22 C23 F9 179.0(2) . . . . ?
F8 C22 C23 C24 177.5(2) . . . . ?
C21 C22 C23 C24 -1.9(4) . . . . ?
C32 C31 C36 F20 179.1(2) . . . . ?
P2 C31 C36 F20 -4.4(3) . . . . ?
C32 C31 C36 C35 0.8(4) . . . . ?
P2 C31 C36 C35 177.3(2) . . . . ?
P1 C37 C38 P2 55.8(2) . . . . ?
C25 P2 C38 C37 -174.12(19) . . . . ?
C31 P2 C38 C37 80.8(2) . . . . ?
Cu1 P2 C38 C37 -44.0(2) . . . . ?
F20 C36 C35 F19 0.2(4) . . . . ?
C31 C36 C35 F19 178.5(3) . . . . ?
F20 C36 C35 C34 -179.0(3) . . . . ?
C31 C36 C35 C34 -0.7(5) . . . . ?
F18 C34 C35 F19 0.4(5) . . . . ?
C33 C34 C35 F19 -179.6(3) . . . . ?
F18 C34 C35 C36 179.6(3) . . . . ?
C33 C34 C35 C36 -0.5(5) . . . . ?

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

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

data_7PF6
_database_code_depnum_ccdc_archive 'CCDC 1042038'
_audit_update_record             
;
2015-04-01 deposited with the CCDC.
2015-04-10 downloaded from the CCDC.
;

_audit_creation_date             2014-06-18T20:38:23-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

# CHEMICAL DATA

_chemical_name_systematic        
;
 ?
;
_chemical_formula_sum            'C41 H23 Cu F26 N2 P3'
_chemical_formula_analytical     ?
_chemical_formula_weight         1194.06

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

# CRYSTAL DATA

_symmetry_space_group_name_H-M   P21/c
_symmetry_cell_setting           monoclinic
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                   11.5047(10)
_cell_length_b                   33.521(3)
_cell_length_c                   23.333(2)
_cell_angle_alpha                90
_cell_angle_beta                 98.8280(10)
_cell_angle_gamma                90
_cell_volume                     8891.7(14)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    8993
_cell_measurement_theta_min      3.0043
_cell_measurement_theta_max      27.4835
_cell_measurement_temperature    123(2)
_exptl_crystal_description       Plate
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_density_diffrn    1.784
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4728
_exptl_absorpt_coefficient_mu    0.744
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.916
_exptl_absorpt_correction_T_max  1

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

# EXPERIMENTAL DATA

_exptl_special_details           
;
 ?
;
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_measurement_device_type  
;
        Saturn70 CCD (4x4 bin mode)
;
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            82765
_diffrn_reflns_av_R_equivalents  0.0688
_diffrn_reflns_av_unetI/netI     0.0591
_diffrn_reflns_theta_min         3
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.981
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_reduction_process 'Lp corrections applied'

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

# STRUCTURE SOLUTION

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

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

# REFINEMENT DATA

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_reflns_number_total             19997
_reflns_number_gt                17141
_reflns_threshold_expression     >2sigma(I)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0982
_refine_ls_R_factor_gt           0.0828
_refine_ls_wR_factor_ref         0.1599
_refine_ls_goodness_of_fit_ref   1.198
_refine_ls_restrained_S_all      1.2
_refine_ls_number_reflns         19997
_refine_ls_number_parameters     1285
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0353P)²+28.4906P] where P=(Fo²+2Fc²)/3'
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.621
_refine_diff_density_min         -0.691
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_structure_solution    
;
         'SIR92 (Giacovazzo et al, 1992)'
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'Mercury (Macrae et al., 2006)'

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

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Cu1 1.30220(4) 0.444338(17) 0.32676(2) 0.02305(13) Uani d . 1 . . Cu
Cu2 0.81064(5) 0.208998(16) 0.42180(2) 0.02179(12) Uani d . 1 . . Cu
P3 0.99295(10) 0.19770(3) 0.40082(5) 0.0219(2) Uani d . 1 . . P
P1 1.14128(9) 0.48359(3) 0.32823(5) 0.0206(2) Uani d . 1 . . P
P2 1.21315(10) 0.41226(4) 0.24888(5) 0.0231(2) Uani d . 1 . . P
P4 0.74093(10) 0.22018(4) 0.32818(5) 0.0232(2) Uani d . 1 . . P
P6 1.03374(10) 0.33669(4) 0.38299(5) 0.0263(3) Uani d . 1 . . P
P5 1.26940(12) 0.57194(4) 0.18577(5) 0.0312(3) Uani d . 1 . . P
F009 1.2192(2) 0.49072(8) 0.45300(11) 0.0294(6) Uani d . 1 . . F
F010 0.5827(2) 0.27687(9) 0.37156(13) 0.0370(7) Uani d . 1 . . F
F011 1.1238(3) 0.46308(9) 0.54391(11) 0.0366(7) Uani d . 1 . . F
F012 1.0928(3) 0.05645(9) 0.32191(15) 0.0559(9) Uani d . 1 . . F
F013 0.7870(2) 0.42251(8) 0.41716(12) 0.0317(6) Uani d . 1 . . F
F014 0.9742(2) 0.29709(8) 0.40379(14) 0.0396(7) Uani d . 1 . . F
F015 1.3312(2) 0.62331(8) 0.35593(12) 0.0342(6) Uani d . 1 . . F
F016 0.9079(2) 0.35810(8) 0.37380(13) 0.0364(7) Uani d . 1 . . F
F017 0.9255(2) 0.53828(8) 0.31717(12) 0.0323(6) Uani d . 1 . . F
F018 0.9072(3) 0.42949(9) 0.52681(12) 0.0401(7) Uani d . 1 . . F
F019 1.0286(2) 0.24737(9) 0.51105(11) 0.0338(6) Uani d . 1 . . F
F020 1.1252(3) 0.46390(8) 0.13360(11) 0.0363(7) Uani d . 1 . . F
F021 1.2429(2) 0.19622(8) 0.36969(12) 0.0364(7) Uani d . 1 . . F
F022 1.3321(2) 0.34469(9) 0.32112(12) 0.0394(7) Uani d . 1 . . F
F023 0.9179(2) 0.61833(9) 0.32097(14) 0.0427(7) Uani d . 1 . . F
F024 1.0103(2) 0.32076(9) 0.31749(12) 0.0375(7) Uani d . 1 . . F
F025 1.0923(2) 0.37638(8) 0.36060(13) 0.0377(7) Uani d . 1 . . F
F026 1.1592(2) 0.31539(9) 0.39215(13) 0.0391(7) Uani d . 1 . . F
F027 0.8824(2) 0.44680(8) 0.32610(11) 0.0290(6) Uani d . 1 . . F
F028 1.3404(2) 0.54378(8) 0.35570(11) 0.0291(6) Uani d . 1 . . F
F029 0.5561(2) 0.17006(9) 0.37516(11) 0.0342(6) Uani d . 1 . . F
F030 1.0576(3) 0.35318(10) 0.44800(12) 0.0449(8) Uani d . 1 . . F
F031 0.8468(3) 0.27592(9) 0.23399(11) 0.0375(7) Uani d . 1 . . F
F032 0.3156(3) 0.14059(11) 0.20025(14) 0.0551(9) Uani d . 1 . . F
F033 1.0508(3) 0.13385(8) 0.30458(12) 0.0380(7) Uani d . 1 . . F
F034 1.4262(3) 0.27811(11) 0.51973(15) 0.0542(9) Uani d . 1 . . F
F035 1.0615(3) 0.36620(9) 0.14999(12) 0.0435(8) Uani d . 1 . . F
F036 0.6472(3) 0.22076(10) 0.19796(11) 0.0452(8) Uani d . 1 . . F
F037 1.1820(3) 0.55688(9) 0.13027(12) 0.0393(7) Uani d . 1 . . F
F038 1.0397(3) 0.15064(9) 0.50546(11) 0.0377(7) Uani d . 1 . . F
F039 1.4481(2) 0.39119(10) 0.23115(12) 0.0433(8) Uani d . 1 . . F
F040 1.1198(3) 0.66145(8) 0.33919(13) 0.0395(7) Uani d . 1 . . F
F041 1.2637(3) 0.52927(9) 0.21616(15) 0.0496(8) Uani d . 1 . . F
F042 0.3663(3) 0.13375(9) 0.31723(13) 0.0445(8) Uani d . 1 . . F
F043 1.3061(3) 0.26574(10) 0.30662(15) 0.0562(9) Uani d . 1 . . F
F044 1.2597(4) 0.48975(9) 0.05777(13) 0.0549(9) Uani d . 1 . . F
F045 0.8222(3) 0.35418(9) 0.22225(12) 0.0452(8) Uani d . 1 . . F
F046 1.5835(3) 0.41900(13) 0.15564(15) 0.0612(10) Uani d . 1 . . F
F047 1.4365(3) 0.23312(10) 0.42399(15) 0.0493(8) Uani d . 1 . . F
F048 1.1061(4) 0.02432(10) 0.42968(18) 0.0711(12) Uani d . 1 . . F
F049 1.3568(3) 0.58705(10) 0.24146(12) 0.0496(8) Uani d . 1 . . F
F050 0.4563(3) 0.18457(12) 0.14100(13) 0.0600(10) Uani d . 1 . . F
F051 1.3769(3) 0.55789(15) 0.15668(15) 0.0739(13) Uani d . 1 . . F
F052 1.0819(3) 0.07210(10) 0.52214(15) 0.0611(10) Uani d . 1 . . F
F053 1.1538(4) 0.23619(10) 0.21640(16) 0.0638(10) Uani d . 1 . . F
F054 0.6835(3) 0.39579(9) 0.28523(15) 0.0467(8) Uani d . 1 . . F
F055 1.2213(3) 0.28406(10) 0.56355(13) 0.0464(8) Uani d . 1 . . F
F056 1.0313(3) 0.28687(10) 0.13827(15) 0.0602(10) Uani d . 1 . . F
F057 0.5642(3) 0.35677(9) 0.36022(15) 0.0487(8) Uani d . 1 . . F
N3 0.7759(3) 0.24830(10) 0.48230(14) 0.0192(7) Uani d . 1 . . N
F059 1.2707(4) 0.61505(11) 0.15687(14) 0.0749(13) Uani d . 1 . . F
F060 1.1595(3) 0.58551(11) 0.21553(13) 0.0519(9) Uani d . 1 . . F
C51 0.7180(4) 0.27257(14) 0.30532(18) 0.0251(9) Uani d . 1 . . C
C50 0.7490(4) 0.23095(13) 0.53078(17) 0.0206(8) Uani d . 1 . . C
N063 1.3770(3) 0.42811(11) 0.40833(16) 0.0244(8) Uani d . 1 . . N
N064 1.4601(3) 0.47192(11) 0.32832(16) 0.0249(8) Uani d . 1 . . N
F1 1.4902(3) 0.46943(12) 0.06921(15) 0.0649(11) Uani d . 1 . . F
C066 1.1953(4) 0.35838(14) 0.23726(19) 0.0255(9) Uani d . 1 . . C
C067 1.0213(4) 0.59973(14) 0.3284(2) 0.0280(10) Uani d . 1 . . C
C068 1.1339(4) 0.53803(13) 0.33437(17) 0.0216(9) Uani d . 1 . . C
C069 1.1128(4) 0.47243(13) 0.44253(18) 0.0231(9) Uani d . 1 . . C
C070 0.7211(4) 0.31235(14) 0.5171(2) 0.0275(10) Uani d . 1 . . C
C071 1.2826(4) 0.42685(14) 0.18622(19) 0.0266(10) Uani d . 1 . . C
C072 1.4703(4) 0.42680(14) 0.5240(2) 0.0303(10) Uani d . 1 . . C
H072 1.5019 0.4271 0.5641 0.036 Uiso calc R 1 . . H
C073 0.7807(4) 0.10525(14) 0.5306(2) 0.0308(10) Uani d . 1 . . C
C074 1.5239(4) 0.44892(14) 0.48565(19) 0.0268(10) Uani d . 1 . . C
H074 1.5935 0.4636 0.4988 0.032 Uiso calc R 1 . . H
C075 1.2303(4) 0.60216(14) 0.34691(19) 0.0255(9) Uani d . 1 . . C
C076 0.7757(4) 0.12918(13) 0.48126(19) 0.0273(10) Uani d . 1 . . C
H076 0.7777 0.1165 0.445 0.033 Uiso calc R 1 . . H
C077 0.8947(4) 0.43846(13) 0.4256(2) 0.0252(9) Uani d . 1 . . C
C078 0.5348(4) 0.17431(13) 0.31732(19) 0.0256(9) Uani d . 1 . . C
C079 0.6443(4) 0.29523(14) 0.3347(2) 0.0279(10) Uani d . 1 . . C
C080 0.6314(4) 0.33631(15) 0.3286(2) 0.0333(11) Uani d . 1 . . C
C081 1.2344(4) 0.56138(14) 0.34566(18) 0.0243(9) Uani d . 1 . . C
C082 1.3348(4) 0.23722(15) 0.4442(2) 0.0337(11) Uani d . 1 . . C
C083 1.6254(4) 0.49536(14) 0.3936(2) 0.0285(10) Uani d . 1 . . C
H083 1.6682 0.4965 0.4318 0.034 Uiso calc R 1 . . H
C084 0.4351(4) 0.15548(14) 0.2882(2) 0.0321(11) Uani d . 1 . . C
C085 1.2370(4) 0.45203(14) 0.14059(19) 0.0299(10) Uani d . 1 . . C
C086 0.6930(4) 0.29391(14) 0.5665(2) 0.0289(10) Uani d . 1 . . C
H086 0.6631 0.3093 0.5952 0.035 Uiso calc R 1 . . H
C087 0.9808(4) 0.21341(13) 0.32450(18) 0.0243(9) Uani d . 1 . . C
H08A 0.9892 0.2427 0.3223 0.029 Uiso calc R 1 . . H
H08B 1.0442 0.2009 0.3064 0.029 Uiso calc R 1 . . H
C088 1.1244(4) 0.62151(13) 0.33816(19) 0.0274(10) Uani d . 1 . . C
C089 1.1281(4) 0.22169(13) 0.43713(19) 0.0229(9) Uani d . 1 . . C
C090 0.7614(4) 0.18705(13) 0.53330(17) 0.0214(9) Uani d . 1 . . C
C091 0.6909(4) 0.35601(15) 0.2902(2) 0.0365(12) Uani d . 1 . . C
C092 0.9450(4) 0.45176(13) 0.37902(19) 0.0241(9) Uani d . 1 . . C
C093 0.6089(4) 0.19676(13) 0.28870(18) 0.0250(9) Uani d . 1 . . C
C094 0.7678(4) 0.16537(14) 0.58447(19) 0.0269(10) Uani d . 1 . . C
H094 0.7652 0.1787 0.6202 0.032 Uiso calc R 1 . . H
C095 1.2573(4) 0.33165(14) 0.2757(2) 0.0307(10) Uani d . 1 . . C
C096 1.0655(4) 0.45887(14) 0.48936(18) 0.0262(10) Uani d . 1 . . C
C097 0.9553(4) 0.44170(14) 0.48105(19) 0.0284(10) Uani d . 1 . . C
C098 1.3708(4) 0.40418(14) 0.5050(2) 0.0290(10) Uani d . 1 . . C
C099 1.3108(5) 0.37944(17) 0.5452(2) 0.0417(13) Uani d . 1 . . C
H09A 1.2429 0.3659 0.5231 0.063 Uiso calc R 1 . . H
H09B 1.2842 0.3967 0.5745 0.063 Uiso calc R 1 . . H
H09C 1.366 0.3596 0.5644 0.063 Uiso calc R 1 . . H
C100 1.6649(4) 0.51605(15) 0.3491(2) 0.0321(11) Uani d . 1 . . C
H100 1.7352 0.5313 0.3568 0.039 Uiso calc R 1 . . H
C101 1.1670(5) 0.27580(15) 0.2233(3) 0.0432(13) Uani d . 1 . . C
C102 1.3284(4) 0.40568(13) 0.44595(19) 0.0270(10) Uani d . 1 . . C
H102 1.2615 0.39 0.4315 0.032 Uiso calc R 1 . . H
C103 0.7642(4) 0.28808(13) 0.47681(18) 0.0227(9) Uani d . 1 . . C
H103 0.7866 0.3003 0.4434 0.027 Uiso calc R 1 . . H
C104 1.3285(4) 0.25969(16) 0.4930(2) 0.0378(12) Uani d . 1 . . C
C105 0.7781(4) 0.12449(14) 0.5829(2) 0.0321(11) Uani d . 1 . . C
H105 0.7833 0.1095 0.6177 0.038 Uiso calc R 1 . . H
C106 1.5234(4) 0.47301(13) 0.38250(19) 0.0237(9) Uani d . 1 . . C
C107 1.0499(4) 0.12761(15) 0.4592(2) 0.0319(11) Uani d . 1 . . C
C108 0.7746(4) 0.29438(15) 0.26619(19) 0.0294(10) Uani d . 1 . . C
C109 1.0556(4) 0.11981(15) 0.3588(2) 0.0322(11) Uani d . 1 . . C
C110 1.1204(4) 0.34211(16) 0.1905(2) 0.0352(11) Uani d . 1 . . C
C111 1.4746(4) 0.44934(13) 0.42737(19) 0.0225(9) Uani d . 1 . . C
C112 1.0565(4) 0.46877(13) 0.38546(19) 0.0225(9) Uani d . 1 . . C
C113 0.7085(4) 0.25349(14) 0.57393(19) 0.0268(10) Uani d . 1 . . C
H113 0.6917 0.241 0.6083 0.032 Uiso calc R 1 . . H
C114 1.3064(5) 0.46598(15) 0.1010(2) 0.0377(12) Uani d . 1 . . C
C115 1.1041(5) 0.30164(16) 0.1834(2) 0.0409(13) Uani d . 1 . . C
C116 1.2345(4) 0.21834(14) 0.4169(2) 0.0283(10) Uani d . 1 . . C
N4 0.7683(3) 0.16903(11) 0.48230(15) 0.0227(8) Uani d . 1 . . N
C118 1.6026(4) 0.51473(15) 0.2932(2) 0.0316(11) Uani d . 1 . . C
C119 1.0392(4) 0.14517(14) 0.4046(2) 0.0274(10) Uani d . 1 . . C
C120 1.4004(4) 0.41631(16) 0.1888(2) 0.0338(11) Uani d . 1 . . C
C121 1.0276(4) 0.55874(15) 0.32643(19) 0.0271(10) Uani d . 1 . . C
C122 1.0603(4) 0.43029(13) 0.23857(19) 0.0248(9) Uani d . 1 . . C
H12A 1.0258 0.4275 0.1972 0.03 Uiso calc R 1 . . H
H12B 1.0138 0.4136 0.2617 0.03 Uiso calc R 1 . . H
C123 1.1269(4) 0.24389(14) 0.4875(2) 0.0270(10) Uani d . 1 . . C
C124 1.2437(5) 0.29082(16) 0.2689(2) 0.0387(12) Uani d . 1 . . C
C125 1.6413(5) 0.53569(19) 0.2425(2) 0.0467(14) Uani d . 1 . . C
H12C 1.5843 0.5307 0.2075 0.07 Uiso calc R 1 . . H
H12D 1.7187 0.5257 0.2367 0.07 Uiso calc R 1 . . H
H12E 1.6463 0.5644 0.2501 0.07 Uiso calc R 1 . . H
C126 1.4994(4) 0.49221(14) 0.2858(2) 0.0274(10) Uani d . 1 . . C
H126 1.4542 0.4912 0.2482 0.033 Uiso calc R 1 . . H
C127 0.5790(4) 0.19938(15) 0.2292(2) 0.0323(11) Uani d . 1 . . C
C128 0.8601(4) 0.20061(14) 0.29191(18) 0.0267(10) Uani d . 1 . . C
H12F 0.8556 0.1711 0.2904 0.032 Uiso calc R 1 . . H
H12G 0.8506 0.2107 0.2516 0.032 Uiso calc R 1 . . H
C129 1.2259(4) 0.26278(15) 0.5150(2) 0.0327(11) Uani d . 1 . . C
C130 0.4103(4) 0.15909(16) 0.2288(2) 0.0372(12) Uani d . 1 . . C
C131 1.0520(4) 0.47404(13) 0.25675(18) 0.0228(9) Uani d . 1 . . C
H13A 0.9688 0.4808 0.2584 0.027 Uiso calc R 1 . . H
H13B 1.0797 0.4914 0.2273 0.027 Uiso calc R 1 . . H
C132 0.7891(6) 0.06049(15) 0.5266(2) 0.0482(15) Uani d . 1 . . C
H13C 0.7895 0.0528 0.4861 0.072 Uiso calc R 1 . . H
H13D 0.7213 0.0483 0.5406 0.072 Uiso calc R 1 . . H
H13E 0.8618 0.0513 0.5504 0.072 Uiso calc R 1 . . H
C133 0.3795(12) 0.1884(4) 0.6217(6) 0.137(4) Uiso d D 1 A 2 C
H13F 0.3103 0.2017 0.5992 0.164 Uiso calc R 1 A 2 H
H13G 0.3503 0.166 0.6431 0.164 Uiso calc R 1 A 2 H
C134 0.7045(6) 0.35631(16) 0.5056(3) 0.0490(15) Uani d . 1 . . C
H13H 0.7297 0.3629 0.4685 0.074 Uiso calc R 1 . . H
H13I 0.7516 0.3714 0.5368 0.074 Uiso calc R 1 . . H
H13J 0.6212 0.3632 0.504 0.074 Uiso calc R 1 . . H
C135 1.0853(5) 0.06348(16) 0.4216(3) 0.0470(14) Uani d . 1 . . C
C136 1.4703(5) 0.42997(19) 0.1504(2) 0.0432(13) Uani d . 1 . . C
C137 1.4232(5) 0.45536(18) 0.1069(2) 0.0438(14) Uani d . 1 . . C
C138 0.7617(4) 0.33485(15) 0.2587(2) 0.0327(11) Uani d . 1 . . C
C139 0.4816(4) 0.18128(17) 0.1991(2) 0.0378(12) Uani d . 1 . . C
C140 1.0728(5) 0.08751(16) 0.4681(2) 0.0424(13) Uani d . 1 . . C
C141 0.4474(11) 0.1734(4) 0.5840(5) 0.130(4) Uiso d . 1 A 2 C
H14A 0.5147 0.159 0.6063 0.156 Uiso calc R 1 A 2 H
H14B 0.4795 0.1959 0.5637 0.156 Uiso calc R 1 A 2 H
C142 0.4001(12) 0.0931(4) 0.4535(6) 0.145(5) Uiso d D 1 A 2 C
H14C 0.4669 0.0859 0.4341 0.218 Uiso calc R 1 A 2 H
H14D 0.3363 0.1037 0.4249 0.218 Uiso calc R 1 A 2 H
H14E 0.3724 0.0694 0.472 0.218 Uiso calc R 1 A 2 H
C143 0.4369(12) 0.1234(4) 0.4974(6) 0.150(5) Uiso d D 1 A 2 C
H14F 0.4694 0.1444 0.4746 0.179 Uiso calc R 1 A 2 H
H14G 0.5066 0.1108 0.5205 0.179 Uiso calc R 1 A 2 H
C144 1.0786(5) 0.07962(16) 0.3672(3) 0.0428(13) Uani d . 1 . . C
C145 0.3871(10) 0.1474(4) 0.5426(5) 0.123(4) Uiso d . 1 A 2 C
H14H 0.3232 0.1636 0.5207 0.148 Uiso calc R 1 A 2 H
H14I 0.3481 0.1278 0.565 0.148 Uiso calc R 1 A 2 H
C80 0.4337(12) 0.2139(4) 0.6591(6) 0.157(5) Uiso d D 1 A 2 C
H80A 0.3792 0.2235 0.6844 0.235 Uiso calc R 1 A 2 H
H80B 0.4617 0.2365 0.6384 0.235 Uiso calc R 1 A 2 H
H80C 0.5008 0.2008 0.6826 0.235 Uiso calc R 1 A 2 H



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

# MOLECULAR GEOMETRY

_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 N064 . 2.034(4) ?
Cu1 N063 . 2.039(4) ?
Cu1 P2 . 2.2218(12) ?
Cu1 P1 . 2.2759(12) ?
Cu2 N3 . 2.015(3) ?
Cu2 N4 . 2.058(4) ?
Cu2 P4 . 2.2400(12) ?
Cu2 P3 . 2.2577(12) ?
P3 C089 . 1.837(4) ?
P3 C119 . 1.838(5) ?
P3 C087 . 1.842(4) ?
P1 C068 . 1.833(5) ?
P1 C112 . 1.838(4) ?
P1 C131 . 1.848(4) ?
P2 C066 . 1.833(5) ?
P2 C071 . 1.837(5) ?
P2 C122 . 1.840(4) ?
P4 C093 . 1.828(5) ?
P4 C128 . 1.839(5) ?
P4 C51 . 1.842(5) ?
P6 F026 . 1.595(3) ?
P6 F030 . 1.598(3) ?
P6 F016 . 1.600(3) ?
P6 F024 . 1.602(3) ?
P6 F014 . 1.603(3) ?
P6 F025 . 1.614(3) ?
P5 F051 . 1.571(4) ?
P5 F037 . 1.595(3) ?
P5 F059 . 1.596(4) ?
P5 F049 . 1.599(3) ?
P5 F060 . 1.599(3) ?
P5 F041 . 1.602(3) ?
F009 C069 . 1.358(5) ?
F010 C079 . 1.345(5) ?
F011 C096 . 1.352(5) ?
F012 C144 . 1.341(6) ?
F013 C077 . 1.336(5) ?
F015 C075 . 1.348(5) ?
F017 C121 . 1.349(5) ?
F018 C097 . 1.340(5) ?
F019 C123 . 1.337(5) ?
F020 C085 . 1.332(6) ?
F021 C116 . 1.344(5) ?
F022 C095 . 1.332(5) ?
F023 C067 . 1.330(5) ?
F027 C092 . 1.341(5) ?
F028 C081 . 1.342(5) ?
F029 C078 . 1.342(5) ?
F031 C108 . 1.352(5) ?
F032 C130 . 1.339(5) ?
F033 C109 . 1.343(6) ?
F034 C104 . 1.348(5) ?
F035 C110 . 1.345(6) ?
F036 C127 . 1.355(5) ?
F038 C107 . 1.346(6) ?
F039 C120 . 1.350(6) ?
F040 C088 . 1.340(5) ?
F042 C084 . 1.334(5) ?
F043 C124 . 1.343(6) ?
F044 C114 . 1.332(6) ?
F045 C138 . 1.346(5) ?
F046 C136 . 1.340(6) ?
F047 C082 . 1.334(5) ?
F048 C135 . 1.343(6) ?
F050 C139 . 1.347(5) ?
F052 C140 . 1.352(6) ?
F053 C101 . 1.343(6) ?
F054 C091 . 1.340(6) ?
F055 C129 . 1.346(6) ?
F056 C115 . 1.336(6) ?
F057 C080 . 1.338(6) ?
N3 C103 . 1.345(5) ?
N3 C50 . 1.349(5) ?
C51 C079 . 1.395(7) ?
C51 C108 . 1.405(6) ?
C50 C113 . 1.395(6) ?
C50 C090 . 1.479(6) ?
N063 C102 . 1.341(6) ?
N063 C111 . 1.346(5) ?
N064 C126 . 1.337(6) ?
N064 C106 . 1.359(5) ?
F1 C137 . 1.340(6) ?
C066 C095 . 1.386(6) ?
C066 C110 . 1.393(6) ?
C067 C121 . 1.377(7) ?
C067 C088 . 1.382(7) ?
C068 C081 . 1.387(6) ?
C068 C121 . 1.395(6) ?
C069 C096 . 1.371(6) ?
C069 C112 . 1.394(6) ?
C070 C086 . 1.389(6) ?
C070 C103 . 1.391(6) ?
C070 C134 . 1.505(7) ?
C071 C120 . 1.393(7) ?
C071 C085 . 1.396(6) ?
C072 C074 . 1.378(7) ?
C072 C098 . 1.387(7) ?
C072 H072 . 0.95 ?
C073 C105 . 1.385(7) ?
C073 C076 . 1.397(6) ?
C073 C132 . 1.508(7) ?
C074 C111 . 1.391(6) ?
C074 H074 . 0.95 ?
C075 C088 . 1.367(6) ?
C075 C081 . 1.369(6) ?
C076 N4 . 1.339(6) ?
C076 H076 . 0.95 ?
C077 C097 . 1.377(6) ?
C077 C092 . 1.381(6) ?
C078 C093 . 1.383(6) ?
C078 C084 . 1.391(6) ?
C079 C080 . 1.390(7) ?
C080 C091 . 1.377(7) ?
C082 C104 . 1.377(8) ?
C082 C116 . 1.383(7) ?
C083 C106 . 1.383(6) ?
C083 C100 . 1.383(7) ?
C083 H083 . 0.95 ?
C084 C130 . 1.378(7) ?
C085 C114 . 1.391(7) ?
C086 C113 . 1.374(6) ?
C086 H086 . 0.95 ?
C087 C128 . 1.538(6) ?
C087 H08A . 0.99 ?
C087 H08B . 0.99 ?
C089 C116 . 1.383(6) ?
C089 C123 . 1.392(6) ?
C090 N4 . 1.348(5) ?
C090 C094 . 1.390(6) ?
C091 C138 . 1.374(8) ?
C092 C112 . 1.391(6) ?
C093 C127 . 1.380(6) ?
C094 C105 . 1.376(7) ?
C094 H094 . 0.95 ?
C095 C124 . 1.384(7) ?
C096 C097 . 1.379(7) ?
C098 C102 . 1.390(6) ?
C098 C099 . 1.498(7) ?
C099 H09A . 0.98 ?
C099 H09B . 0.98 ?
C099 H09C . 0.98 ?
C100 C118 . 1.389(7) ?
C100 H100 . 0.95 ?
C101 C124 . 1.369(8) ?
C101 C115 . 1.391(8) ?
C102 H102 . 0.95 ?
C103 H103 . 0.95 ?
C104 C129 . 1.361(7) ?
C105 H105 . 0.95 ?
C106 C111 . 1.490(6) ?
C107 C140 . 1.379(7) ?
C107 C119 . 1.393(7) ?
C108 C138 . 1.373(7) ?
C109 C144 . 1.381(7) ?
C109 C119 . 1.401(7) ?
C110 C115 . 1.376(7) ?
C113 H113 . 0.95 ?
C114 C137 . 1.377(8) ?
C118 C126 . 1.395(6) ?
C118 C125 . 1.501(7) ?
C120 C136 . 1.372(7) ?
C122 C131 . 1.534(6) ?
C122 H12A . 0.99 ?
C122 H12B . 0.99 ?
C123 C129 . 1.374(6) ?
C125 H12C . 0.98 ?
C125 H12D . 0.98 ?
C125 H12E . 0.98 ?
C126 H126 . 0.95 ?
C127 C139 . 1.370(7) ?
C128 H12F . 0.99 ?
C128 H12G . 0.99 ?
C130 C139 . 1.370(7) ?
C131 H13A . 0.99 ?
C131 H13B . 0.99 ?
C132 H13C . 0.98 ?
C132 H13D . 0.98 ?
C132 H13E . 0.98 ?
C133 C80 . 1.310(13) ?
C133 C141 . 1.358(15) ?
C133 H13F . 0.99 ?
C133 H13G . 0.99 ?
C134 H13H . 0.98 ?
C134 H13I . 0.98 ?
C134 H13J . 0.98 ?
C135 C144 . 1.371(8) ?
C135 C140 . 1.377(8) ?
C136 C137 . 1.371(8) ?
C141 C145 . 1.403(14) ?
C141 H14A . 0.99 ?
C141 H14B . 0.99 ?
C142 C143 . 1.457(13) ?
C142 H14C . 0.98 ?
C142 H14D . 0.98 ?
C142 H14E . 0.98 ?
C143 C145 . 1.508(15) ?
C143 H14F . 0.99 ?
C143 H14G . 0.99 ?
C145 H14H . 0.99 ?
C145 H14I . 0.99 ?
C80 H80A . 0.98 ?
C80 H80B . 0.98 ?
C80 H80C . 0.98 ?

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
N064 Cu1 N063 81.77(15) . . ?
N064 Cu1 P2 122.22(11) . . ?
N063 Cu1 P2 135.22(11) . . ?
N064 Cu1 P1 117.60(11) . . ?
N063 Cu1 P1 111.59(11) . . ?
P2 Cu1 P1 91.04(4) . . ?
N3 Cu2 N4 81.49(14) . . ?
N3 Cu2 P4 119.60(10) . . ?
N4 Cu2 P4 133.70(11) . . ?
N3 Cu2 P3 123.50(10) . . ?
N4 Cu2 P3 111.41(11) . . ?
P4 Cu2 P3 91.27(4) . . ?
C089 P3 C119 100.3(2) . . ?
C089 P3 C087 104.7(2) . . ?
C119 P3 C087 107.4(2) . . ?
C089 P3 Cu2 125.10(15) . . ?
C119 P3 Cu2 114.96(15) . . ?
C087 P3 Cu2 103.08(15) . . ?
C068 P1 C112 100.16(19) . . ?
C068 P1 C131 102.54(19) . . ?
C112 P1 C131 109.0(2) . . ?
C068 P1 Cu1 128.60(14) . . ?
C112 P1 Cu1 112.21(14) . . ?
C131 P1 Cu1 103.12(14) . . ?
C066 P2 C071 101.4(2) . . ?
C066 P2 C122 102.8(2) . . ?
C071 P2 C122 109.4(2) . . ?
C066 P2 Cu1 128.68(15) . . ?
C071 P2 Cu1 108.65(15) . . ?
C122 P2 Cu1 105.03(14) . . ?
C093 P4 C128 103.6(2) . . ?
C093 P4 C51 101.1(2) . . ?
C128 P4 C51 106.9(2) . . ?
C093 P4 Cu2 124.39(15) . . ?
C128 P4 Cu2 102.03(15) . . ?
C51 P4 Cu2 117.12(14) . . ?
F026 P6 F030 90.44(17) . . ?
F026 P6 F016 179.9(2) . . ?
F030 P6 F016 89.54(16) . . ?
F026 P6 F024 89.72(17) . . ?
F030 P6 F024 179.21(19) . . ?
F016 P6 F024 90.29(16) . . ?
F026 P6 F014 90.51(16) . . ?
F030 P6 F014 91.03(18) . . ?
F016 P6 F014 89.54(16) . . ?
F024 P6 F014 89.74(17) . . ?
F026 P6 F025 89.91(16) . . ?
F030 P6 F025 90.16(17) . . ?
F016 P6 F025 90.04(16) . . ?
F024 P6 F025 89.06(16) . . ?
F014 P6 F025 178.73(18) . . ?
F051 P5 F037 89.69(18) . . ?
F051 P5 F059 91.7(3) . . ?
F037 P5 F059 89.37(18) . . ?
F051 P5 F049 90.42(19) . . ?
F037 P5 F049 179.9(2) . . ?
F059 P5 F049 90.63(19) . . ?
F051 P5 F060 179.1(2) . . ?
F037 P5 F060 90.02(17) . . ?
F059 P5 F060 89.1(2) . . ?
F049 P5 F060 89.87(18) . . ?
F051 P5 F041 90.7(2) . . ?
F037 P5 F041 90.76(17) . . ?
F059 P5 F041 177.6(2) . . ?
F049 P5 F041 89.23(18) . . ?
F060 P5 F041 88.43(19) . . ?
C103 N3 C50 118.3(4) . . ?
C103 N3 Cu2 127.6(3) . . ?
C50 N3 Cu2 113.6(3) . . ?
C079 C51 C108 114.4(4) . . ?
C079 C51 P4 116.6(3) . . ?
C108 C51 P4 128.6(4) . . ?
N3 C50 C113 121.1(4) . . ?
N3 C50 C090 115.4(4) . . ?
C113 C50 C090 123.4(4) . . ?
C102 N063 C111 119.4(4) . . ?
C102 N063 Cu1 127.0(3) . . ?
C111 N063 Cu1 112.2(3) . . ?
C126 N064 C106 118.9(4) . . ?
C126 N064 Cu1 128.4(3) . . ?
C106 N064 Cu1 112.2(3) . . ?
C095 C066 C110 116.7(4) . . ?
C095 C066 P2 120.4(3) . . ?
C110 C066 P2 122.9(4) . . ?
F023 C067 C121 120.9(4) . . ?
F023 C067 C088 120.1(4) . . ?
C121 C067 C088 119.0(4) . . ?
C081 C068 C121 115.7(4) . . ?
C081 C068 P1 122.0(3) . . ?
C121 C068 P1 122.4(3) . . ?
F009 C069 C096 117.6(4) . . ?
F009 C069 C112 119.0(4) . . ?
C096 C069 C112 123.4(4) . . ?
C086 C070 C103 116.9(4) . . ?
C086 C070 C134 123.0(4) . . ?
C103 C070 C134 120.0(4) . . ?
C120 C071 C085 115.8(4) . . ?
C120 C071 P2 115.9(3) . . ?
C085 C071 P2 127.6(4) . . ?
C074 C072 C098 121.1(4) . . ?
C074 C072 H072 119.5 . . ?
C098 C072 H072 119.5 . . ?
C105 C073 C076 117.1(4) . . ?
C105 C073 C132 121.9(4) . . ?
C076 C073 C132 121.0(4) . . ?
C072 C074 C111 118.9(4) . . ?
C072 C074 H074 120.5 . . ?
C111 C074 H074 120.5 . . ?
F015 C075 C088 120.0(4) . . ?
F015 C075 C081 119.8(4) . . ?
C088 C075 C081 120.2(4) . . ?
N4 C076 C073 123.5(4) . . ?
N4 C076 H076 118.2 . . ?
C073 C076 H076 118.2 . . ?
F013 C077 C097 119.7(4) . . ?
F013 C077 C092 120.3(4) . . ?
C097 C077 C092 120.1(4) . . ?
F029 C078 C093 120.8(4) . . ?
F029 C078 C084 116.9(4) . . ?
C093 C078 C084 122.3(4) . . ?
F010 C079 C080 117.4(4) . . ?
F010 C079 C51 119.0(4) . . ?
C080 C079 C51 123.5(4) . . ?
F057 C080 C091 120.1(5) . . ?
F057 C080 C079 120.8(5) . . ?
C091 C080 C079 119.1(5) . . ?
F028 C081 C075 117.9(4) . . ?
F028 C081 C068 119.6(4) . . ?
C075 C081 C068 122.5(4) . . ?
F047 C082 C104 120.7(4) . . ?
F047 C082 C116 120.3(5) . . ?
C104 C082 C116 119.0(4) . . ?
C106 C083 C100 119.9(4) . . ?
C106 C083 H083 120.1 . . ?
C100 C083 H083 120.1 . . ?
F042 C084 C130 120.8(4) . . ?
F042 C084 C078 120.6(4) . . ?
C130 C084 C078 118.6(4) . . ?
F020 C085 C114 117.4(4) . . ?
F020 C085 C071 121.1(4) . . ?
C114 C085 C071 121.6(5) . . ?
C113 C086 C070 120.1(4) . . ?
C113 C086 H086 119.9 . . ?
C070 C086 H086 119.9 . . ?
C128 C087 P3 109.1(3) . . ?
C128 C087 H08A 109.9 . . ?
P3 C087 H08A 109.9 . . ?
C128 C087 H08B 109.9 . . ?
P3 C087 H08B 109.9 . . ?
H08A C087 H08B 108.3 . . ?
F040 C088 C075 120.5(4) . . ?
F040 C088 C067 119.7(4) . . ?
C075 C088 C067 119.8(4) . . ?
C116 C089 C123 117.0(4) . . ?
C116 C089 P3 122.6(3) . . ?
C123 C089 P3 120.4(3) . . ?
N4 C090 C094 121.4(4) . . ?
N4 C090 C50 115.4(4) . . ?
C094 C090 C50 123.1(4) . . ?
F054 C091 C138 120.2(5) . . ?
F054 C091 C080 120.1(5) . . ?
C138 C091 C080 119.6(5) . . ?
F027 C092 C077 117.0(4) . . ?
F027 C092 C112 120.4(4) . . ?
C077 C092 C112 122.6(4) . . ?
C127 C093 C078 116.3(4) . . ?
C127 C093 P4 122.6(3) . . ?
C078 C093 P4 121.1(3) . . ?
C105 C094 C090 119.4(4) . . ?
C105 C094 H094 120.3 . . ?
C090 C094 H094 120.3 . . ?
F022 C095 C124 117.7(4) . . ?
F022 C095 C066 120.6(4) . . ?
C124 C095 C066 121.8(5) . . ?
F011 C096 C069 121.0(4) . . ?
F011 C096 C097 119.3(4) . . ?
C069 C096 C097 119.7(4) . . ?
F018 C097 C077 120.9(4) . . ?
F018 C097 C096 119.9(4) . . ?
C077 C097 C096 119.2(4) . . ?
C072 C098 C102 116.4(4) . . ?
C072 C098 C099 122.6(4) . . ?
C102 C098 C099 121.0(4) . . ?
C098 C099 H09A 109.5 . . ?
C098 C099 H09B 109.5 . . ?
H09A C099 H09B 109.5 . . ?
C098 C099 H09C 109.5 . . ?
H09A C099 H09C 109.5 . . ?
H09B C099 H09C 109.5 . . ?
C083 C100 C118 120.5(4) . . ?
C083 C100 H100 119.7 . . ?
C118 C100 H100 119.7 . . ?
F053 C101 C124 120.3(5) . . ?
F053 C101 C115 119.8(5) . . ?
C124 C101 C115 119.9(5) . . ?
N063 C102 C098 123.4(4) . . ?
N063 C102 H102 118.3 . . ?
C098 C102 H102 118.3 . . ?
N3 C103 C070 123.8(4) . . ?
N3 C103 H103 118.1 . . ?
C070 C103 H103 118.1 . . ?
F034 C104 C129 120.0(5) . . ?
F034 C104 C082 119.1(5) . . ?
C129 C104 C082 120.9(4) . . ?
C094 C105 C073 120.1(4) . . ?
C094 C105 H105 120 . . ?
C073 C105 H105 120 . . ?
N064 C106 C083 120.4(4) . . ?
N064 C106 C111 115.7(4) . . ?
C083 C106 C111 123.9(4) . . ?
F038 C107 C140 118.4(4) . . ?
F038 C107 C119 119.0(4) . . ?
C140 C107 C119 122.5(5) . . ?
F031 C108 C138 116.5(4) . . ?
F031 C108 C51 120.5(4) . . ?
C138 C108 C51 123.0(5) . . ?
F033 C109 C144 117.0(5) . . ?
F033 C109 C119 121.0(4) . . ?
C144 C109 C119 122.0(5) . . ?
F035 C110 C115 117.5(5) . . ?
F035 C110 C066 120.0(4) . . ?
C115 C110 C066 122.5(5) . . ?
N063 C111 C074 120.8(4) . . ?
N063 C111 C106 115.8(4) . . ?
C074 C111 C106 123.4(4) . . ?
C092 C112 C069 115.1(4) . . ?
C092 C112 P1 128.0(3) . . ?
C069 C112 P1 116.7(3) . . ?
C086 C113 C50 119.6(4) . . ?
C086 C113 H113 120.2 . . ?
C50 C113 H113 120.2 . . ?
F044 C114 C137 120.3(5) . . ?
F044 C114 C085 119.9(5) . . ?
C137 C114 C085 119.8(5) . . ?
F056 C115 C110 121.2(5) . . ?
F056 C115 C101 119.7(5) . . ?
C110 C115 C101 119.0(5) . . ?
F021 C116 C089 120.2(4) . . ?
F021 C116 C082 118.0(4) . . ?
C089 C116 C082 121.7(4) . . ?
C076 N4 C090 118.4(4) . . ?
C076 N4 Cu2 127.9(3) . . ?
C090 N4 Cu2 111.5(3) . . ?
C100 C118 C126 116.1(4) . . ?
C100 C118 C125 123.5(5) . . ?
C126 C118 C125 120.4(5) . . ?
C107 C119 C109 116.0(4) . . ?
C107 C119 P3 115.6(4) . . ?
C109 C119 P3 128.1(4) . . ?
F039 C120 C136 118.2(5) . . ?
F039 C120 C071 118.3(4) . . ?
C136 C120 C071 123.5(5) . . ?
F017 C121 C067 117.6(4) . . ?
F017 C121 C068 119.5(4) . . ?
C067 C121 C068 122.8(4) . . ?
C131 C122 P2 112.1(3) . . ?
C131 C122 H12A 109.2 . . ?
P2 C122 H12A 109.2 . . ?
C131 C122 H12B 109.2 . . ?
P2 C122 H12B 109.2 . . ?
H12A C122 H12B 107.9 . . ?
F019 C123 C129 117.4(4) . . ?
F019 C123 C089 120.8(4) . . ?
C129 C123 C089 121.8(4) . . ?
F043 C124 C101 119.7(5) . . ?
F043 C124 C095 120.2(5) . . ?
C101 C124 C095 120.1(5) . . ?
C118 C125 H12C 109.5 . . ?
C118 C125 H12D 109.5 . . ?
H12C C125 H12D 109.5 . . ?
C118 C125 H12E 109.5 . . ?
H12C C125 H12E 109.5 . . ?
H12D C125 H12E 109.5 . . ?
N064 C126 C118 124.2(4) . . ?
N064 C126 H126 117.9 . . ?
C118 C126 H126 117.9 . . ?
F036 C127 C139 117.0(4) . . ?
F036 C127 C093 120.0(4) . . ?
C139 C127 C093 123.1(4) . . ?
C087 C128 P4 110.7(3) . . ?
C087 C128 H12F 109.5 . . ?
P4 C128 H12F 109.5 . . ?
C087 C128 H12G 109.5 . . ?
P4 C128 H12G 109.5 . . ?
H12F C128 H12G 108.1 . . ?
F055 C129 C104 120.4(4) . . ?
F055 C129 C123 120.1(4) . . ?
C104 C129 C123 119.5(5) . . ?
F032 C130 C139 120.3(5) . . ?
F032 C130 C084 119.1(5) . . ?
C139 C130 C084 120.6(4) . . ?
C122 C131 P1 111.5(3) . . ?
C122 C131 H13A 109.3 . . ?
P1 C131 H13A 109.3 . . ?
C122 C131 H13B 109.3 . . ?
P1 C131 H13B 109.3 . . ?
H13A C131 H13B 108 . . ?
C073 C132 H13C 109.5 . . ?
C073 C132 H13D 109.5 . . ?
H13C C132 H13D 109.5 . . ?
C073 C132 H13E 109.5 . . ?
H13C C132 H13E 109.5 . . ?
H13D C132 H13E 109.5 . . ?
C80 C133 C141 114.3(13) . . ?
C80 C133 H13F 108.7 . . ?
C141 C133 H13F 108.7 . . ?
C80 C133 H13G 108.7 . . ?
C141 C133 H13G 108.7 . . ?
H13F C133 H13G 107.6 . . ?
C070 C134 H13H 109.5 . . ?
C070 C134 H13I 109.5 . . ?
H13H C134 H13I 109.5 . . ?
C070 C134 H13J 109.5 . . ?
H13H C134 H13J 109.5 . . ?
H13I C134 H13J 109.5 . . ?
F048 C135 C144 120.0(6) . . ?
F048 C135 C140 119.9(6) . . ?
C144 C135 C140 120.1(5) . . ?
F046 C136 C137 120.4(5) . . ?
F046 C136 C120 120.5(5) . . ?
C137 C136 C120 119.1(5) . . ?
F1 C137 C136 120.2(5) . . ?
F1 C137 C114 119.6(5) . . ?
C136 C137 C114 120.2(5) . . ?
F045 C138 C108 120.0(5) . . ?
F045 C138 C091 119.7(4) . . ?
C108 C138 C091 120.3(4) . . ?
F050 C139 C127 120.9(4) . . ?
F050 C139 C130 120.0(4) . . ?
C127 C139 C130 119.1(4) . . ?
F052 C140 C135 120.6(5) . . ?
F052 C140 C107 119.9(5) . . ?
C135 C140 C107 119.5(5) . . ?
C133 C141 C145 113.8(12) . . ?
C133 C141 H14A 108.8 . . ?
C145 C141 H14A 108.8 . . ?
C133 C141 H14B 108.8 . . ?
C145 C141 H14B 108.8 . . ?
H14A C141 H14B 107.7 . . ?
C143 C142 H14C 109.5 . . ?
C143 C142 H14D 109.5 . . ?
H14C C142 H14D 109.5 . . ?
C143 C142 H14E 109.5 . . ?
H14C C142 H14E 109.5 . . ?
H14D C142 H14E 109.5 . . ?
C142 C143 C145 139.7(13) . . ?
C142 C143 H14F 102.1 . . ?
C145 C143 H14F 102.1 . . ?
C142 C143 H14G 102.1 . . ?
C145 C143 H14G 102.1 . . ?
H14F C143 H14G 104.8 . . ?
F012 C144 C135 120.3(5) . . ?
F012 C144 C109 119.8(5) . . ?
C135 C144 C109 119.9(5) . . ?
C141 C145 C143 127.8(12) . . ?
C141 C145 H14H 105.4 . . ?
C143 C145 H14H 105.4 . . ?
C141 C145 H14I 105.4 . . ?
C143 C145 H14I 105.4 . . ?
H14H C145 H14I 106 . . ?
C133 C80 H80A 109.5 . . ?
C133 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C133 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 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
N3 Cu2 P3 C089 1.6(2) . . . . ?
N4 Cu2 P3 C089 -92.3(2) . . . . ?
P4 Cu2 P3 C089 128.98(18) . . . . ?
N3 Cu2 P3 C119 126.3(2) . . . . ?
N4 Cu2 P3 C119 32.3(2) . . . . ?
P4 Cu2 P3 C119 -106.34(16) . . . . ?
N3 Cu2 P3 C087 -117.24(19) . . . . ?
N4 Cu2 P3 C087 148.81(18) . . . . ?
P4 Cu2 P3 C087 10.14(15) . . . . ?
N064 Cu1 P1 C068 -3.4(2) . . . . ?
N063 Cu1 P1 C068 88.5(2) . . . . ?
P2 Cu1 P1 C068 -131.08(17) . . . . ?
N064 Cu1 P1 C112 -128.13(19) . . . . ?
N063 Cu1 P1 C112 -36.23(19) . . . . ?
P2 Cu1 P1 C112 104.19(16) . . . . ?
N064 Cu1 P1 C131 114.73(19) . . . . ?
N063 Cu1 P1 C131 -153.37(18) . . . . ?
P2 Cu1 P1 C131 -12.95(15) . . . . ?
N064 Cu1 P2 C066 107.3(2) . . . . ?
N063 Cu1 P2 C066 -5.9(2) . . . . ?
P1 Cu1 P2 C066 -128.67(19) . . . . ?
N064 Cu1 P2 C071 -15.1(2) . . . . ?
N063 Cu1 P2 C071 -128.4(2) . . . . ?
P1 Cu1 P2 C071 108.87(16) . . . . ?
N064 Cu1 P2 C122 -132.1(2) . . . . ?
N063 Cu1 P2 C122 114.6(2) . . . . ?
P1 Cu1 P2 C122 -8.10(16) . . . . ?
N3 Cu2 P4 C093 -99.3(2) . . . . ?
N4 Cu2 P4 C093 8.6(2) . . . . ?
P3 Cu2 P4 C093 130.32(19) . . . . ?
N3 Cu2 P4 C128 144.74(19) . . . . ?
N4 Cu2 P4 C128 -107.4(2) . . . . ?
P3 Cu2 P4 C128 14.39(16) . . . . ?
N3 Cu2 P4 C51 28.5(2) . . . . ?
N4 Cu2 P4 C51 136.4(2) . . . . ?
P3 Cu2 P4 C51 -101.90(17) . . . . ?
N4 Cu2 N3 C103 -169.3(4) . . . . ?
P4 Cu2 N3 C103 -33.4(4) . . . . ?
P3 Cu2 N3 C103 80.6(4) . . . . ?
N4 Cu2 N3 C50 2.7(3) . . . . ?
P4 Cu2 N3 C50 138.6(3) . . . . ?
P3 Cu2 N3 C50 -107.4(3) . . . . ?
C093 P4 C51 C079 81.8(4) . . . . ?
C128 P4 C51 C079 -170.1(3) . . . . ?
Cu2 P4 C51 C079 -56.5(4) . . . . ?
C093 P4 C51 C108 -105.7(4) . . . . ?
C128 P4 C51 C108 2.3(5) . . . . ?
Cu2 P4 C51 C108 115.9(4) . . . . ?
C103 N3 C50 C113 0.8(6) . . . . ?
Cu2 N3 C50 C113 -171.9(3) . . . . ?
C103 N3 C50 C090 178.6(4) . . . . ?
Cu2 N3 C50 C090 5.9(4) . . . . ?
N064 Cu1 N063 C102 -179.8(4) . . . . ?
P2 Cu1 N063 C102 -51.5(4) . . . . ?
P1 Cu1 N063 C102 63.7(4) . . . . ?
N064 Cu1 N063 C111 13.8(3) . . . . ?
P2 Cu1 N063 C111 142.0(2) . . . . ?
P1 Cu1 N063 C111 -102.7(3) . . . . ?
N063 Cu1 N064 C126 176.8(4) . . . . ?
P2 Cu1 N064 C126 37.6(4) . . . . ?
P1 Cu1 N064 C126 -73.1(4) . . . . ?
N063 Cu1 N064 C106 -12.0(3) . . . . ?
P2 Cu1 N064 C106 -151.2(3) . . . . ?
P1 Cu1 N064 C106 98.1(3) . . . . ?
C071 P2 C066 C095 114.1(4) . . . . ?
C122 P2 C066 C095 -132.8(4) . . . . ?
Cu1 P2 C066 C095 -11.3(5) . . . . ?
C071 P2 C066 C110 -66.1(4) . . . . ?
C122 P2 C066 C110 47.0(4) . . . . ?
Cu1 P2 C066 C110 168.5(3) . . . . ?
C112 P1 C068 C081 121.8(4) . . . . ?
C131 P1 C068 C081 -125.9(4) . . . . ?
Cu1 P1 C068 C081 -7.5(4) . . . . ?
C112 P1 C068 C121 -60.0(4) . . . . ?
C131 P1 C068 C121 52.3(4) . . . . ?
Cu1 P1 C068 C121 170.6(3) . . . . ?
C066 P2 C071 C120 -73.9(4) . . . . ?
C122 P2 C071 C120 178.0(4) . . . . ?
Cu1 P2 C071 C120 63.9(4) . . . . ?
C066 P2 C071 C085 116.1(4) . . . . ?
C122 P2 C071 C085 8.1(5) . . . . ?
Cu1 P2 C071 C085 -106.1(4) . . . . ?
C098 C072 C074 C111 2.1(7) . . . . ?
C105 C073 C076 N4 -0.2(7) . . . . ?
C132 C073 C076 N4 180.0(5) . . . . ?
C108 C51 C079 F010 177.5(4) . . . . ?
P4 C51 C079 F010 -9.0(5) . . . . ?
C108 C51 C079 C080 -3.1(6) . . . . ?
P4 C51 C079 C080 170.4(4) . . . . ?
F010 C079 C080 F057 2.9(6) . . . . ?
C51 C079 C080 F057 -176.5(4) . . . . ?
F010 C079 C080 C091 -178.4(4) . . . . ?
C51 C079 C080 C091 2.2(7) . . . . ?
F015 C075 C081 F028 2.4(6) . . . . ?
C088 C075 C081 F028 -178.6(4) . . . . ?
F015 C075 C081 C068 -177.5(4) . . . . ?
C088 C075 C081 C068 1.5(7) . . . . ?
C121 C068 C081 F028 177.9(4) . . . . ?
P1 C068 C081 F028 -3.8(6) . . . . ?
C121 C068 C081 C075 -2.3(6) . . . . ?
P1 C068 C081 C075 176.0(3) . . . . ?
F029 C078 C084 F042 -1.2(7) . . . . ?
C093 C078 C084 F042 179.3(4) . . . . ?
F029 C078 C084 C130 -179.9(4) . . . . ?
C093 C078 C084 C130 0.6(7) . . . . ?
C120 C071 C085 F020 179.6(4) . . . . ?
P2 C071 C085 F020 -10.5(7) . . . . ?
C120 C071 C085 C114 -0.9(7) . . . . ?
P2 C071 C085 C114 169.0(4) . . . . ?
C103 C070 C086 C113 0.2(7) . . . . ?
C134 C070 C086 C113 178.9(5) . . . . ?
C089 P3 C087 C128 -170.9(3) . . . . ?
C119 P3 C087 C128 83.1(3) . . . . ?
Cu2 P3 C087 C128 -38.7(3) . . . . ?
F015 C075 C088 F040 -0.9(6) . . . . ?
C081 C075 C088 F040 -179.8(4) . . . . ?
F015 C075 C088 C067 179.4(4) . . . . ?
C081 C075 C088 C067 0.4(7) . . . . ?
F023 C067 C088 F040 -1.0(7) . . . . ?
C121 C067 C088 F040 178.8(4) . . . . ?
F023 C067 C088 C075 178.7(4) . . . . ?
C121 C067 C088 C075 -1.4(7) . . . . ?
C119 P3 C089 C116 59.3(4) . . . . ?
C087 P3 C089 C116 -51.9(4) . . . . ?
Cu2 P3 C089 C116 -169.9(3) . . . . ?
C119 P3 C089 C123 -119.8(4) . . . . ?
C087 P3 C089 C123 129.0(4) . . . . ?
Cu2 P3 C089 C123 10.9(4) . . . . ?
N3 C50 C090 N4 -16.2(5) . . . . ?
C113 C50 C090 N4 161.6(4) . . . . ?
N3 C50 C090 C094 162.6(4) . . . . ?
C113 C50 C090 C094 -19.6(7) . . . . ?
F057 C080 C091 F054 1.4(7) . . . . ?
C079 C080 C091 F054 -177.3(4) . . . . ?
F057 C080 C091 C138 178.7(4) . . . . ?
C079 C080 C091 C138 0.0(7) . . . . ?
F013 C077 C092 F027 -1.8(6) . . . . ?
C097 C077 C092 F027 178.4(4) . . . . ?
F013 C077 C092 C112 179.7(4) . . . . ?
C097 C077 C092 C112 -0.2(7) . . . . ?
F029 C078 C093 C127 -179.8(4) . . . . ?
C084 C078 C093 C127 -0.3(7) . . . . ?
F029 C078 C093 P4 1.9(6) . . . . ?
C084 C078 C093 P4 -178.6(4) . . . . ?
C128 P4 C093 C127 -54.3(5) . . . . ?
C51 P4 C093 C127 56.4(5) . . . . ?
Cu2 P4 C093 C127 -169.4(4) . . . . ?
C128 P4 C093 C078 123.9(4) . . . . ?
C51 P4 C093 C078 -125.4(4) . . . . ?
Cu2 P4 C093 C078 8.8(5) . . . . ?
N4 C090 C094 C105 -1.9(7) . . . . ?
C50 C090 C094 C105 179.3(4) . . . . ?
C110 C066 C095 F022 179.0(4) . . . . ?
P2 C066 C095 F022 -1.1(6) . . . . ?
C110 C066 C095 C124 -1.4(7) . . . . ?
P2 C066 C095 C124 178.4(4) . . . . ?
F009 C069 C096 F011 -1.0(6) . . . . ?
C112 C069 C096 F011 179.9(4) . . . . ?
F009 C069 C096 C097 177.1(4) . . . . ?
C112 C069 C096 C097 -2.1(7) . . . . ?
F013 C077 C097 F018 -0.8(7) . . . . ?
C092 C077 C097 F018 179.0(4) . . . . ?
F013 C077 C097 C096 -178.8(4) . . . . ?
C092 C077 C097 C096 1.0(7) . . . . ?
F011 C096 C097 F018 0.1(7) . . . . ?
C069 C096 C097 F018 -178.0(4) . . . . ?
F011 C096 C097 C077 178.2(4) . . . . ?
C069 C096 C097 C077 0.1(7) . . . . ?
C074 C072 C098 C102 -0.9(7) . . . . ?
C074 C072 C098 C099 179.4(5) . . . . ?
C106 C083 C100 C118 0.3(7) . . . . ?
C111 N063 C102 C098 2.6(7) . . . . ?
Cu1 N063 C102 C098 -162.9(4) . . . . ?
C072 C098 C102 N063 -1.5(7) . . . . ?
C099 C098 C102 N063 178.2(5) . . . . ?
C50 N3 C103 C070 -2.8(6) . . . . ?
Cu2 N3 C103 C070 168.8(3) . . . . ?
C086 C070 C103 N3 2.3(7) . . . . ?
C134 C070 C103 N3 -176.4(5) . . . . ?
F047 C082 C104 F034 1.1(8) . . . . ?
C116 C082 C104 F034 180.0(4) . . . . ?
F047 C082 C104 C129 -177.6(5) . . . . ?
C116 C082 C104 C129 1.3(8) . . . . ?
C090 C094 C105 C073 -0.6(7) . . . . ?
C076 C073 C105 C094 1.6(7) . . . . ?
C132 C073 C105 C094 -178.6(5) . . . . ?
C126 N064 C106 C083 1.3(6) . . . . ?
Cu1 N064 C106 C083 -170.9(3) . . . . ?
C126 N064 C106 C111 -179.4(4) . . . . ?
Cu1 N064 C106 C111 8.4(5) . . . . ?
C100 C083 C106 N064 -1.5(7) . . . . ?
C100 C083 C106 C111 179.3(4) . . . . ?
C079 C51 C108 F031 -178.7(4) . . . . ?
P4 C51 C108 F031 8.7(6) . . . . ?
C079 C51 C108 C138 2.0(6) . . . . ?
P4 C51 C108 C138 -170.6(4) . . . . ?
C095 C066 C110 F035 -176.9(4) . . . . ?
P2 C066 C110 F035 3.3(7) . . . . ?
C095 C066 C110 C115 2.4(7) . . . . ?
P2 C066 C110 C115 -177.4(4) . . . . ?
C102 N063 C111 C074 -1.4(6) . . . . ?
Cu1 N063 C111 C074 166.2(3) . . . . ?
C102 N063 C111 C106 179.3(4) . . . . ?
Cu1 N063 C111 C106 -13.2(5) . . . . ?
C072 C074 C111 N063 -0.9(7) . . . . ?
C072 C074 C111 C106 178.4(4) . . . . ?
N064 C106 C111 N063 3.2(6) . . . . ?
C083 C106 C111 N063 -177.5(4) . . . . ?
N064 C106 C111 C074 -176.1(4) . . . . ?
C083 C106 C111 C074 3.2(7) . . . . ?
F027 C092 C112 C069 179.9(4) . . . . ?
C077 C092 C112 C069 -1.7(7) . . . . ?
F027 C092 C112 P1 -4.7(6) . . . . ?
C077 C092 C112 P1 173.8(3) . . . . ?
F009 C069 C112 C092 -176.4(4) . . . . ?
C096 C069 C112 C092 2.8(7) . . . . ?
F009 C069 C112 P1 7.6(5) . . . . ?
C096 C069 C112 P1 -173.2(4) . . . . ?
C068 P1 C112 C092 109.2(4) . . . . ?
C131 P1 C112 C092 2.0(5) . . . . ?
Cu1 P1 C112 C092 -111.5(4) . . . . ?
C068 P1 C112 C069 -75.4(4) . . . . ?
C131 P1 C112 C069 177.4(3) . . . . ?
Cu1 P1 C112 C069 63.9(4) . . . . ?
C070 C086 C113 C50 -2.0(7) . . . . ?
N3 C50 C113 C086 1.5(7) . . . . ?
C090 C50 C113 C086 -176.1(4) . . . . ?
F020 C085 C114 F044 -0.9(7) . . . . ?
C071 C085 C114 F044 179.6(4) . . . . ?
F020 C085 C114 C137 178.6(4) . . . . ?
C071 C085 C114 C137 -0.9(7) . . . . ?
F035 C110 C115 F056 -0.9(8) . . . . ?
C066 C110 C115 F056 179.8(5) . . . . ?
F035 C110 C115 C101 177.6(5) . . . . ?
C066 C110 C115 C101 -1.8(8) . . . . ?
F053 C101 C115 F056 -0.3(8) . . . . ?
C124 C101 C115 F056 178.5(5) . . . . ?
F053 C101 C115 C110 -178.8(5) . . . . ?
C124 C101 C115 C110 0.1(8) . . . . ?
C123 C089 C116 F021 177.7(4) . . . . ?
P3 C089 C116 F021 -1.4(6) . . . . ?
C123 C089 C116 C082 -2.1(7) . . . . ?
P3 C089 C116 C082 178.8(4) . . . . ?
F047 C082 C116 F021 -0.4(7) . . . . ?
C104 C082 C116 F021 -179.3(4) . . . . ?
F047 C082 C116 C089 179.4(4) . . . . ?
C104 C082 C116 C089 0.5(7) . . . . ?
C073 C076 N4 C090 -2.3(7) . . . . ?
C073 C076 N4 Cu2 159.3(4) . . . . ?
C094 C090 N4 C076 3.3(6) . . . . ?
C50 C090 N4 C076 -177.9(4) . . . . ?
C094 C090 N4 Cu2 -161.2(3) . . . . ?
C50 C090 N4 Cu2 17.7(4) . . . . ?
N3 Cu2 N4 C076 -174.0(4) . . . . ?
P4 Cu2 N4 C076 62.8(4) . . . . ?
P3 Cu2 N4 C076 -51.3(4) . . . . ?
N3 Cu2 N4 C090 -11.4(3) . . . . ?
P4 Cu2 N4 C090 -134.6(3) . . . . ?
P3 Cu2 N4 C090 111.4(3) . . . . ?
C083 C100 C118 C126 1.0(7) . . . . ?
C083 C100 C118 C125 -178.7(5) . . . . ?
F038 C107 C119 C109 177.4(4) . . . . ?
C140 C107 C119 C109 -1.4(7) . . . . ?
F038 C107 C119 P3 -7.6(6) . . . . ?
C140 C107 C119 P3 173.7(4) . . . . ?
F033 C109 C119 C107 -178.0(4) . . . . ?
C144 C109 C119 C107 1.4(7) . . . . ?
F033 C109 C119 P3 7.7(7) . . . . ?
C144 C109 C119 P3 -173.0(4) . . . . ?
C089 P3 C119 C107 72.6(4) . . . . ?
C087 P3 C119 C107 -178.2(4) . . . . ?
Cu2 P3 C119 C107 -64.2(4) . . . . ?
C089 P3 C119 C109 -113.0(4) . . . . ?
C087 P3 C119 C109 -3.9(5) . . . . ?
Cu2 P3 C119 C109 110.1(4) . . . . ?
C085 C071 C120 F039 -178.3(4) . . . . ?
P2 C071 C120 F039 10.5(6) . . . . ?
C085 C071 C120 C136 1.4(7) . . . . ?
P2 C071 C120 C136 -169.7(4) . . . . ?
F023 C067 C121 F017 -0.5(7) . . . . ?
C088 C067 C121 F017 179.6(4) . . . . ?
F023 C067 C121 C068 -179.6(4) . . . . ?
C088 C067 C121 C068 0.6(7) . . . . ?
C081 C068 C121 F017 -177.8(4) . . . . ?
P1 C068 C121 F017 3.9(6) . . . . ?
C081 C068 C121 C067 1.2(6) . . . . ?
P1 C068 C121 C067 -177.0(4) . . . . ?
C066 P2 C122 C131 169.9(3) . . . . ?
C071 P2 C122 C131 -83.0(3) . . . . ?
Cu1 P2 C122 C131 33.5(3) . . . . ?
C116 C089 C123 F019 -177.5(4) . . . . ?
P3 C089 C123 F019 1.6(6) . . . . ?
C116 C089 C123 C129 2.0(7) . . . . ?
P3 C089 C123 C129 -178.8(4) . . . . ?
F053 C101 C124 F043 0.3(8) . . . . ?
C115 C101 C124 F043 -178.5(5) . . . . ?
F053 C101 C124 C095 179.8(5) . . . . ?
C115 C101 C124 C095 0.9(8) . . . . ?
F022 C095 C124 F043 -1.2(7) . . . . ?
C066 C095 C124 F043 179.2(4) . . . . ?
F022 C095 C124 C101 179.3(5) . . . . ?
C066 C095 C124 C101 -0.3(8) . . . . ?
C106 N064 C126 C118 0.1(7) . . . . ?
Cu1 N064 C126 C118 170.9(4) . . . . ?
C100 C118 C126 N064 -1.2(7) . . . . ?
C125 C118 C126 N064 178.4(5) . . . . ?
C078 C093 C127 F036 -179.9(4) . . . . ?
P4 C093 C127 F036 -1.6(7) . . . . ?
C078 C093 C127 C139 0.4(8) . . . . ?
P4 C093 C127 C139 178.7(4) . . . . ?
P3 C087 C128 P4 55.0(4) . . . . ?
C093 P4 C128 C087 -173.2(3) . . . . ?
C51 P4 C128 C087 80.6(3) . . . . ?
Cu2 P4 C128 C087 -42.9(3) . . . . ?
F034 C104 C129 F055 -0.2(8) . . . . ?
C082 C104 C129 F055 178.5(5) . . . . ?
F034 C104 C129 C123 180.0(5) . . . . ?
C082 C104 C129 C123 -1.3(8) . . . . ?
F019 C123 C129 F055 -0.6(7) . . . . ?
C089 C123 C129 F055 179.8(4) . . . . ?
F019 C123 C129 C104 179.2(4) . . . . ?
C089 C123 C129 C104 -0.4(7) . . . . ?
F042 C084 C130 F032 0.3(8) . . . . ?
C078 C084 C130 F032 179.0(5) . . . . ?
F042 C084 C130 C139 -179.7(5) . . . . ?
C078 C084 C130 C139 -0.9(8) . . . . ?
P2 C122 C131 P1 -47.1(4) . . . . ?
C068 P1 C131 C122 171.9(3) . . . . ?
C112 P1 C131 C122 -82.5(3) . . . . ?
Cu1 P1 C131 C122 36.8(3) . . . . ?
F039 C120 C136 F046 -1.0(8) . . . . ?
C071 C120 C136 F046 179.2(5) . . . . ?
F039 C120 C136 C137 179.7(5) . . . . ?
C071 C120 C136 C137 0.0(8) . . . . ?
F046 C136 C137 F1 0.0(8) . . . . ?
C120 C136 C137 F1 179.3(5) . . . . ?
F046 C136 C137 C114 178.8(5) . . . . ?
C120 C136 C137 C114 -1.9(8) . . . . ?
F044 C114 C137 F1 0.7(8) . . . . ?
C085 C114 C137 F1 -178.8(5) . . . . ?
F044 C114 C137 C136 -178.1(5) . . . . ?
C085 C114 C137 C136 2.4(8) . . . . ?
F031 C108 C138 F045 -2.0(6) . . . . ?
C51 C108 C138 F045 177.3(4) . . . . ?
F031 C108 C138 C091 -179.3(4) . . . . ?
C51 C108 C138 C091 0.0(7) . . . . ?
F054 C091 C138 F045 -1.0(7) . . . . ?
C080 C091 C138 F045 -178.3(4) . . . . ?
F054 C091 C138 C108 176.3(4) . . . . ?
C080 C091 C138 C108 -1.0(7) . . . . ?
F036 C127 C139 F050 0.5(8) . . . . ?
C093 C127 C139 F050 -179.7(5) . . . . ?
F036 C127 C139 C130 179.6(5) . . . . ?
C093 C127 C139 C130 -0.7(9) . . . . ?
F032 C130 C139 F050 0.1(8) . . . . ?
C084 C130 C139 F050 -180.0(5) . . . . ?
F032 C130 C139 C127 -179.0(5) . . . . ?
C084 C130 C139 C127 1.0(9) . . . . ?
F048 C135 C140 F052 0.4(9) . . . . ?
C144 C135 C140 F052 -178.5(5) . . . . ?
F048 C135 C140 C107 -179.1(5) . . . . ?
C144 C135 C140 C107 2.0(9) . . . . ?
F038 C107 C140 F052 1.5(8) . . . . ?
C119 C107 C140 F052 -179.8(5) . . . . ?
F038 C107 C140 C135 -179.0(5) . . . . ?
C119 C107 C140 C135 -0.3(8) . . . . ?
C80 C133 C141 C145 -177.5(13) . . . . ?
F048 C135 C144 F012 0.0(9) . . . . ?
C140 C135 C144 F012 178.8(5) . . . . ?
F048 C135 C144 C109 179.1(5) . . . . ?
C140 C135 C144 C109 -2.0(9) . . . . ?
F033 C109 C144 F012 -1.2(7) . . . . ?
C119 C109 C144 F012 179.4(5) . . . . ?
F033 C109 C144 C135 179.7(5) . . . . ?
C119 C109 C144 C135 0.3(8) . . . . ?
C133 C141 C145 C143 -175.2(13) . . . . ?
C142 C143 C145 C141 174.3(16) . . . . ?

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
