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

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_Struct_1

# start Validation Reply Form
_vrf_CHEMW03_I                   
;
PROBLEM: ALERT: The ratio of given/expected molecular weight as
RESPONSE: The structure contains voids of unresolved electron density
which was treated using Olex2 solvent mask procedure (full details in 
_smtbx_masks_special_details). The 16 PF6- anions and 40 CH3CN solvent
molecules treated are included in the formula and used in the calculations. 
;
_vrf_PLAT043_I                   
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..    1980.76 Check 
RESPONSE: See explanation above (CHEMW03_ALERT2_A).
;
_vrf_PLAT044_I                   
;
PROBLEM: Calculated and Reported Density Dx  Differ by ..     0.4148 Check 
RESPONSE: See explanation above (CHEMW03_ALERT2_A).
;
_vrf_PLAT051_I                   
;
PROBLEM: Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by .      27.04 %     
RESPONSE: See explanation above (CHEMW03_ALERT2_A).
;
_vrf_PLAT601_I                   
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .       4285 Ang3  
RESPONSE: See explanation above (CHEMW03_ALERT2_A).
;
_vrf_PLAT041_I                   
;
PROBLEM: PLAT041_ALERT_1_C Calc. and Reported SumFormula    Strings  Differ
RESPONSE: See explanation above (CHEMW03_ALERT2_A).
;
_vrf_PLAT068_I                   
;
PROBLEM: Reported F000 Differs from Calcd (or Missing)...     Please Check
RESPONSE: See explanation above (CHEMW03_ALERT2_A). 
;
_vrf_FORMU01_I                   
;
PROBLEM: There is a discrepancy between the atom counts in the
            _chemical_formula_sum and the formula from the _atom_site* data.
            Atom count from _chemical_formula_sum:C208 H330 Cu6 F144 N74 P24
            Atom count from the _atom_site data:  C168 H270 Cu6 F96 N54 P16
RESPONSE: See explanation above (CHEMW03_ALERT2_A).
;
_vrf_CELLZ01_I                   
;
PROBLEM: Difference between formula and atom_site contents detected.
RESPONSE: See explanation above (CHEMW03_ALERT2_A).
;
_vrf_PLAT042_I                   
;
PROBLEM: Calc. and Reported MoietyFormula Strings  Differ     Please Check
RESPONSE: See explanation above (CHEMW03_ALERT2_A).
;
# end Validation Reply Form

_audit_creation_date             2014-03-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.02.28 svn.r2899 for OlexSys, GUI svn.r4781)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C144 H234 Cu6 N42, 24(F6 P), 32(C2 H3 N)'
_chemical_formula_sum            'C208 H330 Cu6 F144 N74 P24'
_chemical_formula_weight         7727.96
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           134
_space_group_name_H-M_alt        'P 42/n n m'
_space_group_name_Hall           '-P 4ac 2bc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+1/2, x, z+1/2'
'x, -y+1/2, -z+1/2'
'-x+1/2, -y+1/2, z'
'-y+1/2, -x+1/2, -z'
'y, x, -z'
'y, -x+1/2, z+1/2'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'y-1/2, -x, -z-1/2'
'-x, y-1/2, z-1/2'
'x-1/2, y-1/2, -z'
'y-1/2, x-1/2, z'
'-y, -x, z'
'-y, x-1/2, -z-1/2'
'x-1/2, -y, z-1/2'

_cell_length_a                   22.4999(5)
_cell_length_b                   22.4999(5)
_cell_length_c                   31.3098(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     15850.4(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10342
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      74.7651
_cell_measurement_theta_min      3.1131
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.894
_exptl_absorpt_correction_T_max  0.851
_exptl_absorpt_correction_T_min  0.655
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             7852
_exptl_crystal_size_max          0.1531
_exptl_crystal_size_mid          0.0692
_exptl_crystal_size_min          0.054
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1033
_diffrn_reflns_av_unetI/netI     0.0476
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            45580
_diffrn_reflns_theta_full        66.986
_diffrn_reflns_theta_max         66.986
_diffrn_reflns_theta_min         3.116
_diffrn_ambient_temperature      123.00(10)
_diffrn_detector_area_resol_mean 10.3953
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -108.00  -79.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.8676 -155.0000  140.0000 29

#__ type_ start__ end____ width___ exp.time_
  2 omega  -49.00   33.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.8676   37.0000 -180.0000 82

#__ type_ start__ end____ width___ exp.time_
  3 omega   50.00   80.00   1.0000  300.0000
omega____ theta____ kappa____ phi______ frames
    -      107.8188  -30.0000 -150.0000 30

#__ type_ start__ end____ width___ exp.time_
  4 omega   43.00   75.00   1.0000  300.0000
omega____ theta____ kappa____ phi______ frames
    -      107.8188  -30.0000  -30.0000 32

#__ type_ start__ end____ width___ exp.time_
  5 omega   35.00   99.00   1.0000  300.0000
omega____ theta____ kappa____ phi______ frames
    -      107.8188  -45.0000   30.0000 64

#__ type_ start__ end____ width___ exp.time_
  6 omega   79.00  146.00   1.0000  300.0000
omega____ theta____ kappa____ phi______ frames
    -      107.8188  -15.0000    0.0000 67

#__ type_ start__ end____ width___ exp.time_
  7 omega -118.00   -9.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.8676  -77.0000   60.0000 109

#__ type_ start__ end____ width___ exp.time_
  8 omega -115.00  -14.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.8676  -57.0000 -180.0000 101
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0638019000
_diffrn_orient_matrix_UB_12      -0.0067384000
_diffrn_orient_matrix_UB_13      -0.0172644000
_diffrn_orient_matrix_UB_21      -0.0235487000
_diffrn_orient_matrix_UB_22      0.0382090000
_diffrn_orient_matrix_UB_23      0.0370696000
_diffrn_orient_matrix_UB_31      0.0083794000
_diffrn_orient_matrix_UB_32      0.0565026000
_diffrn_orient_matrix_UB_33      -0.0271991000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_reflns_number_gt                4526
_reflns_number_total             7301
_reflns_special_details          
;
 ?
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.611
_refine_diff_density_min         -0.589
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         7301
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.1186
_refine_ls_R_factor_gt           0.0939
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2699
_refine_ls_wR_factor_ref         0.2989
_refine_special_details          
;
 Certain PF6- anions and MeCN molecules suffer from significant disorder of
 their atomic positions. Therefore, SIMU and ISOR restraints have 
 been applied in order to achieve reasonable anisotropical parameters. 
 See full details of assigned restraints below.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(N8A) \\sim Ueq, Uanis(C23A) \\sim Ueq, Uanis(C24A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(F4B) \\sim Ueq, Uanis(F3B) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(F9B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N8B) \\sim Ueq, Uanis(C23B) \\sim Ueq, Uanis(C24B) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(F8B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Sof(F8B)=Sof(F9B)=1-FVAR(1)
 Sof(F8A)=Sof(F9A)=FVAR(1)
 Fixed Sof: N6(0.5) N8A(0.125) N8B(0.125) H9A(0.5) H9B(0.5) H10A(0.5)
 H10B(0.5) H12A(0.5) H12B(0.5) C19(0.5) C20(0.5) H20A(0.5) H20B(0.5) H20C(0.5)
 H22A(0.5) H22B(0.5) H22C(0.5) C23A(0.125) C23B(0.125) C24A(0.125) H(0.125)
 HA(0.125) HB(0.125) C24B(0.125) HC(0.125) HD(0.125) HE(0.125) F3A(0.375)
 F3B(0.25) F4A(0.375) F4B(0.25) F5(0.375) H26A(0.5) H26B(0.5) H26C(0.5)
 F4C(0.375)
4.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B),
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B),
 C12(H12A,H12B)
4.b Me refined with riding coordinates:
 C24A(H,HA,HB), C24B(HC,HD,HE), C26(H26A,H26B,H26C)
4.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C15(H15)
4.d Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C22(H22A,H22B,H22C), C28(H28A,H28B,
 H28C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.2500 0.40639(5) 0.7500 0.0660(4) Uani 1 2 d S T P . .
Cu2 Cu 0.2500 0.7500 0.51768(4) 0.0536(4) Uani 1 4 d S T P . .
N1 N 0.31784(16) 0.40531(19) 0.70493(11) 0.0593(9) Uani 1 1 d . . . . .
N2 N 0.40004(16) 0.40080(15) 0.64768(10) 0.0514(8) Uani 1 1 d . . . . .
N3 N 0.31448(13) 0.68552(13) 0.51646(16) 0.0512(11) Uani 1 2 d S T P B .
N4 N 0.39530(13) 0.60470(13) 0.51134(14) 0.0452(10) Uani 1 2 d S T P . .
N5 N 0.19286(19) 0.3702(2) 0.70724(14) 0.0760(12) Uani 1 1 d . . . . .
N6 N 0.2641(4) 0.4952(4) 0.7616(3) 0.067(2) Uani 0.5 1 d . . . A 1
N7 N 0.3091(2) 0.8091(2) 0.4927(3) 0.0784(18) Uani 1 2 d S T P B .
N8A N 0.2500 0.7500 0.579(2) 0.103(13) Uani 0.5 4 d S TU P B 1
N8B N 0.2500 0.7500 0.5840(14) 0.062(7) Uani 0.5 4 d S TU P B 2
C1 C 0.3319(3) 0.3431(2) 0.69481(16) 0.0705(13) Uani 1 1 d . . . . .
H1A H 0.2980 0.3245 0.6811 0.085 Uiso 1 1 calc R . . . .
H1B H 0.3403 0.3215 0.7210 0.085 Uiso 1 1 calc R . . . .
C2 C 0.3859(3) 0.3398(2) 0.66514(17) 0.0709(13) Uani 1 1 d . . . . .
H2A H 0.4199 0.3246 0.6808 0.085 Uiso 1 1 calc R . . . .
H2B H 0.3776 0.3127 0.6417 0.085 Uiso 1 1 calc R . . . .
C3 C 0.3716(3) 0.4364(3) 0.71963(15) 0.0751(14) Uani 1 1 d . . . . .
H3A H 0.3876 0.4160 0.7444 0.090 Uiso 1 1 calc R . . . .
H3B H 0.3611 0.4765 0.7282 0.090 Uiso 1 1 calc R . . . .
C4 C 0.4191(2) 0.4391(2) 0.68457(14) 0.0649(12) Uani 1 1 d . . . . .
H4A H 0.4243 0.4798 0.6751 0.078 Uiso 1 1 calc R . . . .
H4B H 0.4568 0.4250 0.6957 0.078 Uiso 1 1 calc R . . . .
C5 C 0.2997(2) 0.4363(3) 0.66493(16) 0.0741(14) Uani 1 1 d . . . . .
H5A H 0.2962 0.4786 0.6705 0.089 Uiso 1 1 calc R . . . .
H5B H 0.2610 0.4219 0.6560 0.089 Uiso 1 1 calc R . . . .
C6 C 0.3437(2) 0.4264(2) 0.62948(14) 0.0633(11) Uani 1 1 d . . . . .
H6A H 0.3272 0.3993 0.6085 0.076 Uiso 1 1 calc R . . . .
H6B H 0.3523 0.4638 0.6153 0.076 Uiso 1 1 calc R . . . .
C7 C 0.37053(18) 0.70545(19) 0.53728(15) 0.0556(10) Uani 1 1 d . . . . .
H7A H 0.3626 0.7155 0.5669 0.067 Uiso 1 1 calc R . . B .
H7B H 0.3850 0.7409 0.5230 0.067 Uiso 1 1 calc R . . . .
C8 C 0.4180(2) 0.6573(2) 0.53548(19) 0.0684(13) Uani 1 1 d . . . . .
H8A H 0.4533 0.6727 0.5216 0.082 Uiso 1 1 calc R . . . .
H8B H 0.4288 0.6454 0.5642 0.082 Uiso 1 1 calc R . . . .
C9 C 0.32801(18) 0.67199(18) 0.4704(2) 0.0628(16) Uani 1 2 d S T P . .
H9A H 0.3415 0.7079 0.4562 0.075 Uiso 0.5 1 calc R . . B .
H9B H 0.2921 0.6585 0.4562 0.075 Uiso 0.5 1 calc R . . . .
C10 C 0.3754(2) 0.6246(2) 0.4670(2) 0.089(3) Uani 1 2 d S T P B .
H10A H 0.4092 0.6401 0.4514 0.107 Uiso 0.5 1 calc R . . . .
H10B H 0.3599 0.5908 0.4514 0.107 Uiso 0.5 1 calc R . . . .
C11 C 0.4478(2) 0.39474(17) 0.61431(13) 0.0529(10) Uani 1 1 d . . . . .
H11A H 0.4808 0.3727 0.6265 0.063 Uiso 1 1 calc R . . . .
H11B H 0.4322 0.3717 0.5907 0.063 Uiso 1 1 calc R . . . .
C12 C 0.44169(16) 0.55831(16) 0.50458(17) 0.0474(12) Uani 1 2 d S T P . .
H12A H 0.4737 0.5755 0.4879 0.057 Uiso 0.5 1 calc R . . . .
H12B H 0.4245 0.5263 0.4879 0.057 Uiso 0.5 1 calc R . . . .
C13 C 0.52267(16) 0.47733(16) 0.61449(17) 0.0476(12) Uani 1 2 d S T P . .
H13 H 0.5412 0.4588 0.6375 0.057 Uiso 1 2 calc RS T P . .
C14 C 0.47067(18) 0.45295(16) 0.59735(12) 0.0464(9) Uani 1 1 d . . . . .
C15 C 0.44427(16) 0.48025(16) 0.56251(12) 0.0446(8) Uani 1 1 d . . . . .
H15 H 0.4103 0.4638 0.5505 0.053 Uiso 1 1 calc R . . . .
C16 C 0.46806(15) 0.53194(15) 0.54537(15) 0.0425(11) Uani 1 2 d S T P . .
C17 C 0.1569(3) 0.3586(3) 0.68245(19) 0.0787(15) Uani 1 1 d . . . . .
C18 C 0.1118(3) 0.3480(3) 0.6517(2) 0.0948(19) Uani 1 1 d . . . . .
H18A H 0.1249 0.3179 0.6321 0.142 Uiso 1 1 calc GR . . . .
H18B H 0.1036 0.3840 0.6363 0.142 Uiso 1 1 calc GR . . . .
H18C H 0.0763 0.3348 0.6658 0.142 Uiso 1 1 calc GR . . . .
C19 C 0.2788(7) 0.5385(8) 0.7758(4) 0.100(4) Uani 0.5 1 d . . . A 1
C20 C 0.3010(8) 0.5915(8) 0.7954(6) 0.137(7) Uani 0.5 1 d . . . A 1
H20A H 0.3378 0.6026 0.7822 0.205 Uiso 0.5 1 calc GR . . A 1
H20B H 0.3074 0.5844 0.8253 0.205 Uiso 0.5 1 calc GR . . A 1
H20C H 0.2726 0.6229 0.7919 0.205 Uiso 0.5 1 calc GR . . A 1
C21 C 0.3443(3) 0.8443(3) 0.4856(4) 0.090(3) Uani 1 2 d S T P . .
C22 C 0.3892(3) 0.8892(3) 0.4757(5) 0.124(5) Uani 1 2 d S T P B .
H22A H 0.3703 0.9272 0.4723 0.186 Uiso 0.5 1 calc GR . . C -1
H22B H 0.4092 0.8786 0.4498 0.186 Uiso 0.5 1 calc GR . . C -1
H22C H 0.4175 0.8913 0.4986 0.186 Uiso 0.5 1 calc GR . . C -1
C23A C 0.2500 0.7500 0.6218(12) 0.097(7) Uani 0.5 4 d S TU P B 1
C23B C 0.2795(10) 0.7795(10) 0.6100(12) 0.070(6) Uani 0.25 2 d S TU P B 2
C24A C 0.2500 0.7500 0.6693(16) 0.145(13) Uani 0.5 4 d S TU P B 1
H H 0.2792 0.7777 0.6796 0.217 Uiso 0.125 1 calc R . . B -1
HA H 0.2593 0.7109 0.6796 0.217 Uiso 0.125 1 calc R . . B -1
HB H 0.2114 0.7615 0.6796 0.217 Uiso 0.125 1 calc R . . B -1
C24B C 0.2852(17) 0.7852(17) 0.6530(17) 0.117(13) Uani 0.25 2 d S TU P B 2
HC H 0.3183 0.7618 0.6627 0.175 Uiso 0.125 1 calc R . . B -2
HD H 0.2495 0.7717 0.6667 0.175 Uiso 0.125 1 calc R . . B -2
HE H 0.2919 0.8262 0.6601 0.175 Uiso 0.125 1 calc R . . B -2
P1 P 0.37629(7) 0.62371(7) 0.67204(6) 0.0767(6) Uani 1 2 d S T P . .
F1 F 0.34058(19) 0.65942(19) 0.6388(2) 0.130(2) Uani 1 2 d S T P D .
F2 F 0.4131(3) 0.5869(3) 0.7063(3) 0.196(5) Uani 1 2 d S T P D .
F3A F 0.4132(3) 0.5868(3) 0.6393(3) 0.113(3) Uani 0.75 2 d S T P D 1
F3B F 0.4284(10) 0.6252(11) 0.6407(8) 0.115(6) Uani 0.25 1 d . U . D 2
F4A F 0.3365(7) 0.5676(8) 0.6629(7) 0.145(6) Uani 0.375 1 d . . . D 1
F4B F 0.3219(17) 0.6166(19) 0.6975(13) 0.178(12) Uani 0.25 1 d . U . D 3
F5 F 0.3397(5) 0.6603(5) 0.7075(4) 0.198(8) Uani 0.75 2 d S T P D 1
P3 P 0.23613(11) 0.53646(10) 0.39854(8) 0.1151(7) Uani 1 1 d . . . . .
F10 F 0.2172(3) 0.6044(3) 0.3961(2) 0.173(2) Uani 1 1 d . . . . .
F11 F 0.2356(5) 0.5317(5) 0.3474(2) 0.235(4) Uani 1 1 d . . . . .
F12 F 0.1668(3) 0.5187(3) 0.3986(2) 0.170(3) Uani 1 1 d . . . . .
F13 F 0.25293(19) 0.4685(2) 0.40077(17) 0.1226(16) Uani 1 1 d . . . . .
F14 F 0.2346(2) 0.5434(2) 0.44860(16) 0.1232(15) Uani 1 1 d . . . . .
F15 F 0.3015(3) 0.5562(2) 0.3965(3) 0.168(3) Uani 1 1 d . . . . .
P2 P 0.2500 0.2500 0.40406(8) 0.0886(7) Uani 1 2 d S T P . .
F6 F 0.2500 0.2500 0.3541(2) 0.168(4) Uani 1 2 d S T P E .
F7 F 0.2500 0.2500 0.4544(2) 0.126(2) Uani 1 2 d S T P E .
F8A F 0.2628(3) 0.3188(2) 0.4034(2) 0.131(3) Uani 0.876(11) 1 d . . . E 1
F8B F 0.3111(19) 0.287(2) 0.4138(13) 0.114(14) Uani 0.124(11) 1 d . U . E 2
F9A F 0.1807(2) 0.2617(3) 0.40137(19) 0.121(2) Uani 0.876(11) 1 d . . . E 1
F9B F 0.2025(18) 0.3083(19) 0.4237(11) 0.118(15) Uani 0.124(11) 1 d . U . E 2
N10 N 0.3390(3) 0.4434(3) 0.48774(18) 0.1016(17) Uani 1 1 d . . . . .
C27 C 0.2932(4) 0.4206(3) 0.49165(19) 0.0919(18) Uani 1 1 d . . . . .
C28 C 0.2357(4) 0.3937(5) 0.4939(3) 0.141(4) Uani 1 1 d . . . . .
H28A H 0.2370 0.3554 0.4804 0.211 Uiso 1 1 calc GR . . . .
H28B H 0.2074 0.4185 0.4794 0.211 Uiso 1 1 calc GR . . . .
H28C H 0.2243 0.3893 0.5232 0.211 Uiso 1 1 calc GR . . . .
N9 N 0.2500 0.4234(8) 0.2500 0.178(7) Uani 1 2 d S T P . .
C25 C 0.2500 0.4743(6) 0.2500 0.131(5) Uani 1 2 d S T P . .
C26 C 0.2500 0.5366(10) 0.2500 0.239(14) Uani 1 2 d S T P . .
H26A H 0.2175 0.5508 0.2330 0.359 Uiso 0.5 1 calc R . . F -1
H26B H 0.2868 0.5508 0.2383 0.359 Uiso 0.5 1 calc R . . F -1
H26C H 0.2458 0.5508 0.2787 0.359 Uiso 0.5 1 calc R . . F -1
F4C F 0.3338(11) 0.5802(8) 0.6898(6) 0.170(10) Uani 0.375 1 d . . . D 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 2.079(3) . ?
Cu1 N1 2.079(3) 8_556 ?
Cu1 N5 2.027(5) 8_556 ?
Cu1 N5 2.027(5) . ?
Cu1 N6 2.055(10) . ?
Cu1 N6 2.055(9) 8_556 ?
Cu2 N3 2.052(4) . ?
Cu2 N3 2.052(4) 4_565 ?
Cu2 N7 2.037(6) 4_565 ?
Cu2 N7 2.037(6) . ?
Cu2 N8A 1.93(7) . ?
Cu2 N8B 2.08(4) . ?
N1 C1 1.471(7) . ?
N1 C3 1.470(6) . ?
N1 C5 1.491(6) . ?
N2 C2 1.512(6) . ?
N2 C4 1.503(6) . ?
N2 C6 1.504(6) . ?
N2 C11 1.505(5) . ?
N3 C7 1.489(5) . ?
N3 C7 1.489(5) 14_665 ?
N3 C9 1.507(8) . ?
N4 C8 1.494(5) . ?
N4 C8 1.494(5) 14_665 ?
N4 C10 1.526(8) . ?
N4 C12 1.491(6) . ?
N5 C17 1.151(7) . ?
N6 C19 1.120(17) . ?
N7 C21 1.142(10) . ?
N8A C23A 1.33(7) . ?
N8B C23B 1.24(5) . ?
N8B C23B 1.24(5) 4_565 ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.530(7) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.534(7) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.505(7) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.523(5) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.512(9) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C14 1.504(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C16 1.528(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.399(5) 14_665 ?
C13 C14 1.399(5) . ?
C14 C15 1.385(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.388(5) . ?
C16 C15 1.388(5) 14_665 ?
C17 C18 1.420(9) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.43(2) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.461(13) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23A C24A 1.49(6) . ?
C23B C24B 1.36(6) . ?
P1 F1 1.541(6) . ?
P1 F2 1.587(9) . ?
P1 F3A 1.559(8) . ?
P1 F3B 1.53(2) 14_665 ?
P1 F3B 1.53(2) . ?
P1 F4A 1.574(14) 14_665 ?
P1 F4A 1.574(14) . ?
P1 F4B 1.47(3) 14_665 ?
P1 F4B 1.47(3) . ?
P1 F5 1.610(12) . ?
P1 F4C 1.478(13) 14_665 ?
P1 F4C 1.478(13) . ?
F3B F3B 1.71(4) 14_665 ?
P3 F10 1.588(6) . ?
P3 F11 1.603(8) . ?
P3 F12 1.610(6) . ?
P3 F13 1.578(5) . ?
P3 F14 1.576(5) . ?
P3 F15 1.539(6) . ?
P2 F6 1.563(6) . ?
P2 F7 1.577(6) . ?
P2 F8A 1.575(5) . ?
P2 F8A 1.575(5) 4 ?
P2 F8B 1.64(4) . ?
P2 F8B 1.64(4) 4 ?
P2 F9A 1.583(5) . ?
P2 F9A 1.583(5) 4 ?
P2 F9B 1.80(4) 4 ?
P2 F9B 1.80(4) . ?
N10 C27 1.157(9) . ?
C27 C28 1.429(11) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
N9 C25 1.144(19) . ?
C25 C26 1.40(2) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?

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 N1 178.7(2) 8_556 . ?
N5 Cu1 N1 88.74(16) 8_556 . ?
N5 Cu1 N1 90.73(16) . . ?
N5 Cu1 N1 88.74(16) . 8_556 ?
N5 Cu1 N1 90.73(16) 8_556 8_556 ?
N5 Cu1 N5 132.6(3) . 8_556 ?
N5 Cu1 N6 100.2(3) 8_556 . ?
N5 Cu1 N6 127.2(3) 8_556 8_556 ?
N5 Cu1 N6 100.2(3) . 8_556 ?
N5 Cu1 N6 127.2(3) . . ?
N6 Cu1 N1 91.0(3) . . ?
N6 Cu1 N1 90.3(3) . 8_556 ?
N6 Cu1 N1 90.3(3) 8_556 . ?
N6 Cu1 N1 91.0(3) 8_556 8_556 ?
N6 Cu1 N6 27.0(5) . 8_556 ?
N3 Cu2 N3 177.9(3) . 4_565 ?
N3 Cu2 N8B 91.07(14) . . ?
N3 Cu2 N8B 91.07(14) 4_565 . ?
N7 Cu2 N3 89.59(6) . 4_565 ?
N7 Cu2 N3 89.59(6) . . ?
N7 Cu2 N3 89.59(6) 4_565 4_565 ?
N7 Cu2 N3 89.59(6) 4_565 . ?
N7 Cu2 N7 134.9(5) . 4_565 ?
N7 Cu2 N8B 112.5(2) 4_565 . ?
N7 Cu2 N8B 112.5(2) . . ?
N8A Cu2 N3 91.07(14) . . ?
N8A Cu2 N3 91.07(14) . 4_565 ?
N8A Cu2 N7 112.5(2) . 4_565 ?
N8A Cu2 N7 112.5(2) . . ?
C1 N1 Cu1 108.4(3) . . ?
C1 N1 C5 108.9(4) . . ?
C3 N1 Cu1 112.7(3) . . ?
C3 N1 C1 110.1(4) . . ?
C3 N1 C5 105.4(4) . . ?
C5 N1 Cu1 111.3(3) . . ?
C4 N2 C2 107.6(4) . . ?
C4 N2 C6 108.2(4) . . ?
C4 N2 C11 112.4(3) . . ?
C6 N2 C2 107.9(4) . . ?
C6 N2 C11 111.9(3) . . ?
C11 N2 C2 108.6(3) . . ?
C7 N3 Cu2 112.2(2) . . ?
C7 N3 Cu2 112.2(2) 14_665 . ?
C7 N3 C7 108.6(5) 14_665 . ?
C7 N3 C9 108.0(3) 14_665 . ?
C7 N3 C9 108.0(3) . . ?
C9 N3 Cu2 107.7(3) . . ?
C8 N4 C8 106.6(5) . 14_665 ?
C8 N4 C10 109.2(3) . . ?
C8 N4 C10 109.2(3) 14_665 . ?
C12 N4 C8 112.7(3) . 14_665 ?
C12 N4 C8 112.7(3) . . ?
C12 N4 C10 106.3(4) . . ?
C17 N5 Cu1 169.1(5) . . ?
C19 N6 Cu1 163.8(11) . . ?
C21 N7 Cu2 168.7(9) . . ?
C23A N8A Cu2 180.0 . . ?
C23B N8B Cu2 131(2) 4_565 . ?
C23B N8B Cu2 131(2) . . ?
N1 C1 H1A 109.6 . . ?
N1 C1 H1B 109.6 . . ?
N1 C1 C2 110.4(4) . . ?
H1A C1 H1B 108.1 . . ?
C2 C1 H1A 109.6 . . ?
C2 C1 H1B 109.6 . . ?
N2 C2 C1 110.0(4) . . ?
N2 C2 H2A 109.7 . . ?
N2 C2 H2B 109.7 . . ?
C1 C2 H2A 109.7 . . ?
C1 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
N1 C3 H3A 109.3 . . ?
N1 C3 H3B 109.3 . . ?
N1 C3 C4 111.6(4) . . ?
H3A C3 H3B 108.0 . . ?
C4 C3 H3A 109.3 . . ?
C4 C3 H3B 109.3 . . ?
N2 C4 C3 109.2(4) . . ?
N2 C4 H4A 109.8 . . ?
N2 C4 H4B 109.8 . . ?
C3 C4 H4A 109.8 . . ?
C3 C4 H4B 109.8 . . ?
H4A C4 H4B 108.3 . . ?
N1 C5 H5A 109.3 . . ?
N1 C5 H5B 109.3 . . ?
N1 C5 C6 111.7(4) . . ?
H5A C5 H5B 107.9 . . ?
C6 C5 H5A 109.3 . . ?
C6 C5 H5B 109.3 . . ?
N2 C6 C5 109.4(4) . . ?
N2 C6 H6A 109.8 . . ?
N2 C6 H6B 109.8 . . ?
C5 C6 H6A 109.8 . . ?
C5 C6 H6B 109.8 . . ?
H6A C6 H6B 108.2 . . ?
N3 C7 H7A 109.4 . . ?
N3 C7 H7B 109.4 . . ?
N3 C7 C8 111.3(4) . . ?
H7A C7 H7B 108.0 . . ?
C8 C7 H7A 109.4 . . ?
C8 C7 H7B 109.4 . . ?
N4 C8 C7 110.0(4) . . ?
N4 C8 H8A 109.7 . . ?
N4 C8 H8B 109.7 . . ?
C7 C8 H8A 109.7 . . ?
C7 C8 H8B 109.7 . . ?
H8A C8 H8B 108.2 . . ?
N3 C9 H9A 109.5 . . ?
N3 C9 H9B 109.5 . . ?
N3 C9 C10 110.6(5) . . ?
H9A C9 H9B 108.1 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
N4 C10 H10A 109.5 . . ?
N4 C10 H10B 109.5 . . ?
C9 C10 N4 110.5(5) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
N2 C11 H11A 108.7 . . ?
N2 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
C14 C11 N2 114.2(3) . . ?
C14 C11 H11A 108.7 . . ?
C14 C11 H11B 108.7 . . ?
N4 C12 H12A 108.5 . . ?
N4 C12 H12B 108.5 . . ?
N4 C12 C16 115.1(4) . . ?
H12A C12 H12B 107.5 . . ?
C16 C12 H12A 108.5 . . ?
C16 C12 H12B 108.5 . . ?
C14 C13 H13 119.7 14_665 . ?
C14 C13 H13 119.7 . . ?
C14 C13 C14 120.6(5) 14_665 . ?
C13 C14 C11 119.5(4) . . ?
C15 C14 C11 121.1(4) . . ?
C15 C14 C13 119.1(4) . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C16 120.7(4) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 C12 119.9(2) 14_665 . ?
C15 C16 C12 119.9(2) . . ?
C15 C16 C15 119.8(5) . 14_665 ?
N5 C17 C18 176.7(7) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N6 C19 C20 175.9(19) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N7 C21 C22 179.0(13) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N8A C23A C24A 180.00(2) . . ?
N8B C23B C24B 139(4) . . ?
F1 P1 F2 180.0(6) . . ?
F1 P1 F3A 96.3(4) . . ?
F1 P1 F4A 90.0(8) . . ?
F1 P1 F4A 90.0(8) . 14_665 ?
F1 P1 F5 86.1(7) . . ?
F2 P1 F5 93.9(7) . . ?
F3A P1 F2 83.7(5) . . ?
F3A P1 F4A 75.9(7) . . ?
F3A P1 F4A 75.9(7) . 14_665 ?
F3A P1 F5 177.6(7) . . ?
F3B P1 F1 87.4(9) 14_665 . ?
F3B P1 F1 87.4(9) . . ?
F3B P1 F2 92.6(9) 14_665 . ?
F3B P1 F2 92.6(9) . . ?
F3B P1 F3B 68(2) 14_665 . ?
F4A P1 F2 90.0(8) . . ?
F4A P1 F2 90.0(8) 14_665 . ?
F4A P1 F4A 151.6(15) . 14_665 ?
F4A P1 F5 104.2(7) . . ?
F4A P1 F5 104.2(7) 14_665 . ?
F4B P1 F1 89.4(16) 14_665 . ?
F4B P1 F1 89.4(16) . . ?
F4B P1 F2 90.6(17) 14_665 . ?
F4B P1 F2 90.6(17) . . ?
F4B P1 F4B 84(3) 14_665 . ?
F4C P1 F1 105.2(11) . . ?
F4C P1 F1 105.2(11) 14_665 . ?
F4C P1 F2 74.8(11) . . ?
F4C P1 F2 74.8(11) 14_665 . ?
F4C P1 F3B 73.7(11) . 14_665 ?
F4C P1 F3B 73.7(11) 14_665 . ?
F4C P1 F3B 138.8(14) 14_665 14_665 ?
F4C P1 F3B 138.8(14) . . ?
F4C P1 F4C 135.8(17) . 14_665 ?
P1 F3B F3B 56.1(10) . 14_665 ?
F10 P3 F11 90.8(5) . . ?
F10 P3 F12 88.9(4) . . ?
F11 P3 F12 88.7(5) . . ?
F13 P3 F10 178.3(4) . . ?
F13 P3 F11 88.9(5) . . ?
F13 P3 F12 89.5(3) . . ?
F14 P3 F10 87.0(3) . . ?
F14 P3 F11 177.6(5) . . ?
F14 P3 F12 90.1(3) . . ?
F14 P3 F13 93.2(3) . . ?
F15 P3 F10 88.6(4) . . ?
F15 P3 F11 89.1(5) . . ?
F15 P3 F12 176.7(5) . . ?
F15 P3 F13 93.0(3) . . ?
F15 P3 F14 92.0(4) . . ?
F6 P2 F7 180.0 . . ?
F6 P2 F8A 89.3(2) . . ?
F6 P2 F8A 89.3(2) . 4 ?
F6 P2 F8B 100.8(13) . . ?
F6 P2 F8B 100.8(13) . 4 ?
F6 P2 F9A 86.9(2) . 4 ?
F6 P2 F9A 87.0(2) . . ?
F6 P2 F9B 109.9(10) . . ?
F6 P2 F9B 109.9(10) . 4 ?
F7 P2 F8B 79.2(13) . 4 ?
F7 P2 F8B 79.2(13) . . ?
F7 P2 F9A 93.1(2) . 4 ?
F7 P2 F9A 93.0(2) . . ?
F7 P2 F9B 70.1(10) . 4 ?
F7 P2 F9B 70.1(10) . . ?
F8A P2 F7 90.7(2) 4 . ?
F8A P2 F7 90.7(2) . . ?
F8A P2 F8A 178.6(5) 4 . ?
F8A P2 F9A 90.9(3) 4 4 ?
F8A P2 F9A 89.0(3) 4 . ?
F8A P2 F9A 90.9(3) . . ?
F8A P2 F9A 89.0(3) . 4 ?
F8B P2 F8B 158(3) 4 . ?
F8B P2 F9B 79(2) . 4 ?
F8B P2 F9B 79(2) 4 . ?
F8B P2 F9B 94(2) . . ?
F8B P2 F9B 94(2) 4 4 ?
F9A P2 F9A 173.9(5) . 4 ?
F9B P2 F9B 140(2) 4 . ?
N10 C27 C28 176.4(8) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N9 C25 C26 180.0 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 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
Cu1 N1 C1 C2 -174.3(4) . . . . ?
Cu1 N1 C3 C4 -175.7(4) . . . . ?
Cu1 N1 C5 C6 -169.7(4) . . . . ?
Cu2 N3 C7 C8 -179.2(3) . . . . ?
Cu2 N3 C9 C10 180.000(1) . . . . ?
Cu2 N8B C23B C24B 180.000(11) . . . . ?
N1 C1 C2 N2 -12.2(6) . . . . ?
N1 C3 C4 N2 -8.6(6) . . . . ?
N1 C5 C6 N2 -13.7(6) . . . . ?
N2 C11 C14 C13 96.7(5) . . . . ?
N2 C11 C14 C15 -89.1(4) . . . . ?
N3 C7 C8 N4 2.7(6) . . . . ?
N3 C9 C10 N4 0.000(3) . . . . ?
N4 C12 C16 C15 93.6(4) . . . . ?
N4 C12 C16 C15 -93.6(4) . . . 14_665 ?
C1 N1 C3 C4 63.2(6) . . . . ?
C1 N1 C5 C6 -50.3(6) . . . . ?
C2 N2 C4 C3 -53.1(5) . . . . ?
C2 N2 C6 C5 65.5(5) . . . . ?
C2 N2 C11 C14 -174.1(4) . . . . ?
C3 N1 C1 C2 -50.6(5) . . . . ?
C3 N1 C5 C6 67.8(6) . . . . ?
C4 N2 C2 C1 65.5(5) . . . . ?
C4 N2 C6 C5 -50.7(5) . . . . ?
C4 N2 C11 C14 -55.1(5) . . . . ?
C5 N1 C1 C2 64.5(5) . . . . ?
C5 N1 C3 C4 -54.1(6) . . . . ?
C6 N2 C2 C1 -51.0(5) . . . . ?
C6 N2 C4 C3 63.2(5) . . . . ?
C6 N2 C11 C14 66.9(5) . . . . ?
C7 N3 C7 C8 56.2(6) 14_665 . . . ?
C7 N3 C9 C10 -58.6(3) 14_665 . . . ?
C7 N3 C9 C10 58.6(3) . . . . ?
C8 N4 C8 C7 -61.6(6) 14_665 . . . ?
C8 N4 C10 C9 -58.1(3) . . . . ?
C8 N4 C10 C9 58.1(3) 14_665 . . . ?
C8 N4 C12 C16 -60.4(3) 14_665 . . . ?
C8 N4 C12 C16 60.4(3) . . . . ?
C9 N3 C7 C8 -60.7(5) . . . . ?
C10 N4 C8 C7 56.3(5) . . . . ?
C10 N4 C12 C16 180.000(1) . . . . ?
C11 N2 C2 C1 -172.5(4) . . . . ?
C11 N2 C4 C3 -172.7(4) . . . . ?
C11 N2 C6 C5 -175.1(4) . . . . ?
C11 C14 C15 C16 -175.8(3) . . . . ?
C12 N4 C8 C7 174.2(4) . . . . ?
C12 N4 C10 C9 180.000(2) . . . . ?
C13 C14 C15 C16 -1.6(6) . . . . ?
C14 C13 C14 C11 175.7(3) 14_665 . . . ?
C14 C13 C14 C15 1.4(7) 14_665 . . . ?
C14 C15 C16 C12 174.5(4) . . . . ?
C14 C15 C16 C15 1.8(7) . . . 14_665 ?
F1 P1 F3B F3B -88.3(6) . . . 14_665 ?
F2 P1 F3B F3B 91.7(6) . . . 14_665 ?
F3A P1 F3B F3B 17(2) . . . 14_665 ?
F4A P1 F3B F3B 0.8(9) . . . 14_665 ?
F4A P1 F3B F3B 178.9(12) 14_665 . . 14_665 ?
F4B P1 F3B F3B -177.0(19) 14_665 . . 14_665 ?
F5 P1 F3B F3B -168(2) . . . 14_665 ?
F4C P1 F3B F3B 22.0(17) . . . 14_665 ?
F4C P1 F3B F3B 165.1(12) 14_665 . . 14_665 ?

_smtbx_masks_special_details     
;
Olex2 solvent masking procedure was used to remove electron density
corresponding to 16 PF6- anions and (estimated) 40 MeCN solvent molecules in the 
unit cell (8 PF6- and 20 MeCN/formula unit). The masked PF6- anions could be 
identified from the electron density map but were too severely disordered for an
agreeable structure refinement. The  omitted atoms are included in the formula 
and calculations.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.799 -0.921 0.073 4683.5 1902.5 '16 PF6-, 40 CH3CN'
2 0.250 0.250 0.750 22.4 0.0 ?
3 0.250 0.250 0.250 22.4 0.0 ?
4 0.750 0.750 0.250 22.4 0.0 ?
5 0.750 0.750 0.750 22.4 0.0 ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
4 2 20 0.0323 3.9998 1.9998 20.0010 -0.6140 0.7237 -0.3975
-4 -1 -20 0.0183 -3.9998 -0.9999 -20.0011 0.6072 -0.6854 0.4540
1 11 -13 0.0496 1.0001 10.9999 -13.0014 0.0865 -0.0852 0.9835
-1 -12 11 0.0558 -1.0001 -11.9999 11.0014 -0.0453 -0.0271 -0.9856
1 12 -11 0.0558 1.0001 11.9999 -11.0014 0.0453 0.0271 0.9856
-15 1 0 0.0312 -15.0003 1.0000 -0.0017 0.9503 0.3914 -0.0691
15 -1 0 0.0312 15.0003 -1.0000 0.0017 -0.9503 -0.3914 0.0691
-9 1 16 0.0418 -9.0004 0.9999 15.9995 0.2913 0.8432 -0.4541
-7 13 3 0.0764 -7.0003 12.9998 2.9981 0.3073 0.7727 0.5943
7 -12 -4 0.0641 7.0003 -11.9998 -3.9983 -0.2967 -0.7716 -0.5106
-10 -5 -13 0.0361 -10.0000 -4.9999 -13.0011 0.8962 -0.4375 -0.0127
13 1 8 0.0345 13.0002 1.0000 8.0016 -0.9743 0.0287 -0.0522
8 -2 -17 0.0177 8.0004 -1.9998 -16.9996 -0.2035 -0.8950 0.4164

_olex2_computing_structure_refinement_long 'ShelXL (Sheldrick, 2008)'
_database_code_depnum_ccdc_archive 'CCDC 978171'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_Struct_2

# start Validation Reply Form
_vrf_CHEMW03_I                   
;
PROBLEM: ALERT: The ratio of given/expected molecular weight as
RESPONSE: The structure contains unresolved electron density
which was treated using Olex2 solvent mask procedure (full details in 
_smtbx_masks_special_details). The 16 PF6- anions and 72 CH3CN solvent
molecules treated are included in the formula and used in the calculations.
;
_vrf_PLAT043_I                   
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..    1292.79 Check 
RESPONSE: See explanation above (CHEMW03_ALERT2_A) 
;
_vrf_PLAT044_I                   
;
PROBLEM: Calculated and Reported Density Dx  Differ by ..     0.2659 Check 
RESPONSE: See explanation above (CHEMW03_ALERT2_A) 
;
_vrf_PLAT051_I                   
;
PROBLEM: Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by .      14.91 %     
RESPONSE: See explanation above (CHEMW03_ALERT2_A) 
;
_vrf_PLAT601_I                   
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        796 Ang3  
RESPONSE: See explanation above (CHEMW03_ALERT2_A). According to Olex2, the 
overall volume treated is 5374.1 Ang\^3 (details in _smtbx_masks_special_details).
;
_vrf_PLAT041_I                   
;
PROBLEM: PLAT041_ALERT_1_C Calc. and Reported SumFormula    Strings  Differ
RESPONSE: See explanation above (CHEMW03_ALERT2_A) 
;
_vrf_PLAT068_I                   
;
PROBLEM: Reported F000 Differs from Calcd (or Missing)...     Please Check
RESPONSE: See explanation above (CHEMW03_ALERT2_A) 
;
_vrf_PLAT082_I                   
;
PROBLEM: High R1 Value ..................................       0.14 Why ?
RESPONSE: The main fragment of the structure exhibits symmetry imposed 2-fold
disorder and only a moderate model could be achieved. 
;
_vrf_FORMU01_I                   
;
PROBLEM: There is a discrepancy between the atom counts in the
            _chemical_formula_sum and the formula from the _atom_site* data.
            Atom count from _chemical_formula_sum:C208 H336 Cu6 F144 N68 P24
            Atom count from the _atom_site data:  C180.0026 H288 Cu6 F120.003 N5
RESPONSE: See explanation above (CHEMW03_ALERT2_A).
;
_vrf_CELLZ01_I                   
;
PROBLEM: Difference between formula and atom_site contents detected.
RESPONSE: See explanation above (CHEMW03_ALERT2_A).
;
_vrf_PLAT042_I                   
;
PROBLEM: Calc. and Reported MoietyFormula Strings  Differ     Please Check
RESPONSE: See explanation above (CHEMW03_ALERT2_A).
;

# end Validation Reply Form

_audit_creation_date             2014-03-17
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr 23 2013 17:59:47, GUI svn.r4466)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C156 H258 Cu6 N42, 24(F6 P1), 26(C2 H3 N1)'
_chemical_formula_sum            'C208 H336 Cu6 F144 N68 P24'
_chemical_formula_weight         7649.95
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_H-M_alt        'F m -3 m'
_space_group_name_Hall           '-F 4 2 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x, z'
'x, -y, -z'
'z, x, y'
'-x, -y, z'
'-y, -x, -z'
'y, x, -z'
'z, -y, x'
'-x, z, y'
'-z, x, -y'
'z, -x, -y'
'y, z, x'
'y, -x, z'
'-x, y, -z'
'-z, -x, y'
'-z, -y, -x'
'-x, -z, -y'
'z, y, -x'
'x, z, -y'
'-z, y, x'
'-y, -z, x'
'y, -z, -x'
'-y, z, -x'
'x, -z, y'
'x, y+1/2, z+1/2'
'-y, x+1/2, z+1/2'
'x, -y+1/2, -z+1/2'
'z, x+1/2, y+1/2'
'-x, -y+1/2, z+1/2'
'-y, -x+1/2, -z+1/2'
'y, x+1/2, -z+1/2'
'z, -y+1/2, x+1/2'
'-x, z+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'z, -x+1/2, -y+1/2'
'y, z+1/2, x+1/2'
'y, -x+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'-z, -x+1/2, y+1/2'
'-z, -y+1/2, -x+1/2'
'-x, -z+1/2, -y+1/2'
'z, y+1/2, -x+1/2'
'x, z+1/2, -y+1/2'
'-z, y+1/2, x+1/2'
'-y, -z+1/2, x+1/2'
'y, -z+1/2, -x+1/2'
'-y, z+1/2, -x+1/2'
'x, -z+1/2, y+1/2'
'x+1/2, y, z+1/2'
'-y+1/2, x, z+1/2'
'x+1/2, -y, -z+1/2'
'z+1/2, x, y+1/2'
'-x+1/2, -y, z+1/2'
'-y+1/2, -x, -z+1/2'
'y+1/2, x, -z+1/2'
'z+1/2, -y, x+1/2'
'-x+1/2, z, y+1/2'
'-z+1/2, x, -y+1/2'
'z+1/2, -x, -y+1/2'
'y+1/2, z, x+1/2'
'y+1/2, -x, z+1/2'
'-x+1/2, y, -z+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, -y, -x+1/2'
'-x+1/2, -z, -y+1/2'
'z+1/2, y, -x+1/2'
'x+1/2, z, -y+1/2'
'-z+1/2, y, x+1/2'
'-y+1/2, -z, x+1/2'
'y+1/2, -z, -x+1/2'
'-y+1/2, z, -x+1/2'
'x+1/2, -z, y+1/2'
'x+1/2, y+1/2, z'
'-y+1/2, x+1/2, z'
'x+1/2, -y+1/2, -z'
'z+1/2, x+1/2, y'
'-x+1/2, -y+1/2, z'
'-y+1/2, -x+1/2, -z'
'y+1/2, x+1/2, -z'
'z+1/2, -y+1/2, x'
'-x+1/2, z+1/2, y'
'-z+1/2, x+1/2, -y'
'z+1/2, -x+1/2, -y'
'y+1/2, z+1/2, x'
'y+1/2, -x+1/2, z'
'-x+1/2, y+1/2, -z'
'-z+1/2, -x+1/2, y'
'-z+1/2, -y+1/2, -x'
'-x+1/2, -z+1/2, -y'
'z+1/2, y+1/2, -x'
'x+1/2, z+1/2, -y'
'-z+1/2, y+1/2, x'
'-y+1/2, -z+1/2, x'
'y+1/2, -z+1/2, -x'
'-y+1/2, z+1/2, -x'
'x+1/2, -z+1/2, y'
'-x, -y, -z'
'y, -x, -z'
'-x, y, z'
'-z, -x, -y'
'x, y, -z'
'y, x, z'
'-y, -x, z'
'-z, y, -x'
'x, -z, -y'
'z, -x, y'
'-z, x, y'
'-y, -z, -x'
'-y, x, -z'
'x, -y, z'
'z, x, -y'
'z, y, x'
'x, z, y'
'-z, -y, x'
'-x, -z, y'
'z, -y, -x'
'y, z, -x'
'-y, z, x'
'y, -z, x'
'-x, z, -y'
'-x, -y+1/2, -z+1/2'
'y, -x+1/2, -z+1/2'
'-x, y+1/2, z+1/2'
'-z, -x+1/2, -y+1/2'
'x, y+1/2, -z+1/2'
'y, x+1/2, z+1/2'
'-y, -x+1/2, z+1/2'
'-z, y+1/2, -x+1/2'
'x, -z+1/2, -y+1/2'
'z, -x+1/2, y+1/2'
'-z, x+1/2, y+1/2'
'-y, -z+1/2, -x+1/2'
'-y, x+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
'z, x+1/2, -y+1/2'
'z, y+1/2, x+1/2'
'x, z+1/2, y+1/2'
'-z, -y+1/2, x+1/2'
'-x, -z+1/2, y+1/2'
'z, -y+1/2, -x+1/2'
'y, z+1/2, -x+1/2'
'-y, z+1/2, x+1/2'
'y, -z+1/2, x+1/2'
'-x, z+1/2, -y+1/2'
'-x+1/2, -y, -z+1/2'
'y+1/2, -x, -z+1/2'
'-x+1/2, y, z+1/2'
'-z+1/2, -x, -y+1/2'
'x+1/2, y, -z+1/2'
'y+1/2, x, z+1/2'
'-y+1/2, -x, z+1/2'
'-z+1/2, y, -x+1/2'
'x+1/2, -z, -y+1/2'
'z+1/2, -x, y+1/2'
'-z+1/2, x, y+1/2'
'-y+1/2, -z, -x+1/2'
'-y+1/2, x, -z+1/2'
'x+1/2, -y, z+1/2'
'z+1/2, x, -y+1/2'
'z+1/2, y, x+1/2'
'x+1/2, z, y+1/2'
'-z+1/2, -y, x+1/2'
'-x+1/2, -z, y+1/2'
'z+1/2, -y, -x+1/2'
'y+1/2, z, -x+1/2'
'-y+1/2, z, x+1/2'
'y+1/2, -z, x+1/2'
'-x+1/2, z, -y+1/2'
'-x+1/2, -y+1/2, -z'
'y+1/2, -x+1/2, -z'
'-x+1/2, y+1/2, z'
'-z+1/2, -x+1/2, -y'
'x+1/2, y+1/2, -z'
'y+1/2, x+1/2, z'
'-y+1/2, -x+1/2, z'
'-z+1/2, y+1/2, -x'
'x+1/2, -z+1/2, -y'
'z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, y'
'-y+1/2, -z+1/2, -x'
'-y+1/2, x+1/2, -z'
'x+1/2, -y+1/2, z'
'z+1/2, x+1/2, -y'
'z+1/2, y+1/2, x'
'x+1/2, z+1/2, y'
'-z+1/2, -y+1/2, x'
'-x+1/2, -z+1/2, y'
'z+1/2, -y+1/2, -x'
'y+1/2, z+1/2, -x'
'-y+1/2, z+1/2, x'
'y+1/2, -z+1/2, x'
'-x+1/2, z+1/2, -y'

_cell_length_a                   31.8441(2)
_cell_length_b                   31.8441(2)
_cell_length_c                   31.8441(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     32291.5(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6040
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      74.3047
_cell_measurement_theta_min      3.9231
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.828
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71348
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             15560
_exptl_crystal_size_max          0.1756
_exptl_crystal_size_mid          0.1478
_exptl_crystal_size_min          0.0357
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_unetI/netI     0.0113
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13856
_diffrn_reflns_theta_full        66.919
_diffrn_reflns_theta_max         66.919
_diffrn_reflns_theta_min         3.926
_diffrn_ambient_temperature      123.00(10)
_diffrn_detector_area_resol_mean 10.3953
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -36.00   20.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.8676   37.0000 -180.0000 56

#__ type_ start__ end____ width___ exp.time_
  2 omega   75.00  139.00   1.0000  300.0000
omega____ theta____ kappa____ phi______ frames
    -      107.8188   23.0000  -68.0000 64

#__ type_ start__ end____ width___ exp.time_
  3 omega -116.00  -18.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.8676  -37.0000    0.0000 98

#__ type_ start__ end____ width___ exp.time_
  4 omega -118.00   -9.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.8676  -77.0000  150.0000 109
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0148830000
_diffrn_orient_matrix_UB_12      0.0441690000
_diffrn_orient_matrix_UB_13      -0.0129573000
_diffrn_orient_matrix_UB_21      0.0446505000
_diffrn_orient_matrix_UB_22      0.0171582000
_diffrn_orient_matrix_UB_23      0.0071808000
_diffrn_orient_matrix_UB_31      0.0111534000
_diffrn_orient_matrix_UB_32      -0.0097506000
_diffrn_orient_matrix_UB_33      -0.0460645000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1213
_reflns_number_total             1474
_reflns_odcompleteness_completeness 99.39
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 ?
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         1.501
_refine_diff_density_min         -1.470
_refine_diff_density_rms         0.171
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.842
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         1474
_refine_ls_number_restraints     169
_refine_ls_R_factor_all          0.1413
_refine_ls_R_factor_gt           0.1338
_refine_ls_restrained_S_all      1.872
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3689
_refine_ls_wR_factor_ref         0.3827
_refine_special_details          
;
 Due to considerable disorder of the structure (mostly PF6- anions
 and MeCN molecules) several geometrical (dfix and and dang) and 
 anisotropic (isor and simu) restraints had to be applied. Full details
 of applied restraints are given below.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F6A-P2A
 1.6 with sigma of 0.02
 F6B-P2A
 1.6 with sigma of 0.02
 F5B-P2A
 1.6 with sigma of 0.02
 N4-C11
 1.15 with sigma of 0.02
 C12-C11
 1.54 with sigma of 0.02
 C3A-C4A
 1.54 with sigma of 0.02
 N1B-C3B
 1.15 with sigma of 0.02
 C3B-C4B
 1.54 with sigma of 0.02
 N3-C9A
 1.15 with sigma of 0.02
 N3-C9B
 1.15 with sigma of 0.02
 C10A-C9A
 1.54 with sigma of 0.02
 C10B-C9B
 1.54 with sigma of 0.02
 F6A-F4B
 2.115 with sigma of 0.002
3. Uiso/Uaniso restraints and constraints
F6A \\sim P2A: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02
F4A \\sim F4B: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
F3A \\sim F3B: within 3A with sigma of 0.01 and sigma for terminal atoms of 0.02
N4 \\sim C11 \\sim C12: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
N1B \\sim C3B \\sim C4B: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
C9A \\sim C10A: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02
C9B \\sim C10B: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02
Uanis(F6A) \\sim Ueq, Uanis(F5A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(F6B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F7A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F5B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(P2B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F4B) \\sim Ueq, Uanis(F4A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(N1B) \\sim Ueq, Uanis(C3A) \\sim Ueq, Uanis(C3B) \\sim Ueq, Uanis(C4B)
\\sim Ueq, Uanis(C4A) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C9A) \\sim Ueq, Uanis(C10A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C9B) \\sim Ueq, Uanis(C10B) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Others
 Sof(F4B)=0.5*(1-FVAR(2))
 Sof(F4A)=0.5*FVAR(2)
 Fixed Sof: P2A(0.1875) P2B(0.0625) F3A(0.43333) F3B(0.23333) F5A(0.0625)
 F6A(0.02083) F6B(0.25) F7A(0.16667) N1A(0.25) N1B(0.25) N2(0.25) N4(0.25)
 C1(0.5) H1A(0.5) H1B(0.5) C2(0.5) H2A(0.5) H2B(0.5) C3A(0.25) H3AA(0.25)
 H3AB(0.25) C3B(0.25) C4A(0.25) H4AA(0.25) H4AB(0.25) C4B(0.25) H(0.25)
 HA(0.25) HB(0.25) C5(0.25) H5A(0.25) H5B(0.25) C6(0.25) C7(0.25) C8(0.25)
 HC(0.25) HD(0.25) HE(0.25) C9A(0.02083) C9B(0.10417) C10A(0.02083) HF(0.02083)
 HG(0.02083) HH(0.02083) C10B(0.10417) HI(0.10417) HJ(0.10417) HK(0.10417)
 C12(0.25) HL(0.25) HM(0.25) HN(0.25)
5.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3A(H3AA,H3AB), C4A(H4AA,H4AB), C5(H5A,H5B)
5.b Me refined with riding coordinates:
 C4B(H,HA,HB), C8(HC,HD,HE), C10A(HF,HG,HH), C10B(HI,HJ,HK), C12(HL,HM,HN)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.25835(6) 0.0000 0.0000 0.0514(8) Uani 1 8 d S T P . .
P1 P 0.41185(10) 0.08815(10) 0.08815(10) 0.1014(15) Uani 1 6 d S T P . .
P2A P 0.18689(16) 0.18689(16) 0.0000 0.0745(18) Uani 0.75 4 d DS T P A 1
P2B P 0.1764(4) 0.1764(4) 0.0000 0.073(5) Uani 0.25 4 d S TU P B 2
F1 F 0.3837(3) 0.1163(3) 0.1163(3) 0.173(6) Uani 1 6 d S T P . .
F2 F 0.4390(3) 0.0610(3) 0.0610(3) 0.192(8) Uani 1 6 d S T P . .
F3A F 0.3774(6) 0.0556(5) 0.0788(6) 0.179(7) Uani 0.4333 1 d . . . . 1
F3B F 0.3845(8) 0.1155(8) 0.0507(11) 0.211(9) Uani 0.4667 2 d S T P . 2
F4A F 0.1904(7) 0.1904(7) 0.0495(3) 0.099(4) Uani 0.79(6) 2 d S TU P A 1
F4B F 0.1801(10) 0.1801(10) 0.0526(10) 0.072(8) Uani 0.21(6) 2 d DS TU P B 2
F5A F 0.215(2) 0.215(2) 0.0000 0.22(2) Uani 0.25 4 d S TU P A 1
F5B F 0.1902(3) 0.1371(2) 0.0000 0.123(3) Uani 1 2 d DS TU P B 2
F6A F 0.1514(5) 0.1514(5) 0.0000 0.091(10) Uani 0.0833 4 d DS TU P A 1
F6B F 0.2387(4) 0.1882(5) 0.0000 0.116(4) Uani 0.5 2 d DS TU P B 2
F7A F 0.2208(9) 0.1476(12) 0.0000 0.165(11) Uani 0.3333 2 d S TU P A 1
N1A N 0.2577(3) 0.04570(19) 0.04570(19) 0.0463(19) Uani 0.5 2 d S T P . 1
N1B N 0.2276(5) 0.0393(3) 0.0393(3) 0.071(3) Uani 0.5 2 d DS TU P . 2
N2 N 0.2565(3) 0.1030(2) 0.1030(2) 0.049(2) Uani 0.5 2 d S T P . 1
N3 N 0.3231(4) 0.0000 0.0000 0.090(4) Uani 1 8 d DS T P . .
N4 N 0.3198(6) 0.1802(6) -0.0277(7) 0.161(8) Uani 0.5 2 d DS T P C 1
C1 C 0.2794(3) 0.0846(3) 0.0314(3) 0.058(2) Uani 0.5 1 d . . . . 1
H1A H 0.2651 0.0955 0.0060 0.070 Uiso 0.5 1 calc R . . . 1
H1B H 0.3087 0.0777 0.0237 0.070 Uiso 0.5 1 calc R . . . 1
C2 C 0.2797(3) 0.1191(2) 0.0654(2) 0.0489(18) Uani 0.5 1 d . . . . 1
H2A H 0.3090 0.1261 0.0732 0.059 Uiso 0.5 1 calc R . . . 1
H2B H 0.2660 0.1448 0.0547 0.059 Uiso 0.5 1 calc R . . . 1
C3A C 0.2108(6) 0.0571(3) 0.0571(3) 0.057(4) Uani 0.5 2 d DS TU P . 1
H3AA H 0.1958 0.0678 0.0320 0.068 Uiso 0.25 1 calc R . . . 1
H3AB H 0.1958 0.0320 0.0678 0.068 Uiso 0.25 1 calc R . . . 1
C3B C 0.2186(9) 0.0634(4) 0.0634(4) 0.079(5) Uani 0.5 2 d DS TU P . 2
C4A C 0.2131(4) 0.0911(3) 0.0911(3) 0.048(3) Uani 0.5 2 d DS TU P . 1
H4AA H 0.1982 0.1164 0.0809 0.058 Uiso 0.25 1 calc R . . . 1
H4AB H 0.1982 0.0809 0.1164 0.058 Uiso 0.25 1 calc R . . . 1
C4B C 0.1944(10) 0.0916(5) 0.0916(5) 0.112(7) Uani 0.5 2 d DS TU P . 2
H H 0.2117 0.1159 0.0991 0.168 Uiso 0.25 1 calc R . . . -1
HA H 0.1865 0.0763 0.1172 0.168 Uiso 0.25 1 calc R . . . -1
HB H 0.1689 0.1012 0.0772 0.168 Uiso 0.25 1 calc R . . . -1
C5 C 0.2514(3) 0.1371(3) 0.1371(3) 0.053(3) Uani 0.5 2 d S T P . 1
H5A H 0.2347 0.1604 0.1250 0.064 Uiso 0.25 1 calc R . . . 1
H5B H 0.2347 0.1250 0.1604 0.064 Uiso 0.25 1 calc R . . . 1
C6 C 0.2900(4) 0.1552(3) 0.1552(3) 0.052(3) Uani 0.5 2 d S T P . 1
C7 C 0.3086(3) 0.1914(3) 0.1369(4) 0.053(3) Uani 0.5 2 d S T P . 1
C8 C 0.2860(3) 0.2140(3) 0.1016(5) 0.065(3) Uani 0.5 2 d S T P . 1
HC H 0.2620 0.1971 0.0923 0.097 Uiso 0.25 1 calc R . . . -1
HD H 0.3054 0.2182 0.0781 0.097 Uiso 0.25 1 calc R . . . -1
HE H 0.2760 0.2413 0.1117 0.097 Uiso 0.25 1 calc R . . . -1
C9A C 0.3591(7) 0.0000 0.0000 0.079(14) Uani 0.1666 8 d DS TU P D 1
C9B C 0.3528(7) 0.0144(7) 0.0144(7) 0.066(7) Uani 0.2083 2 d DS TU P E 3
C10A C 0.4073(10) 0.0000 0.0000 0.083(15) Uani 0.1666 8 d DS TU P D 1
HF H 0.4176 0.0275 0.0092 0.125 Uiso 0.0208 1 calc R . . D -1
HG H 0.4176 -0.0058 -0.0284 0.125 Uiso 0.0208 1 calc R . . D -1
HH H 0.4176 -0.0218 0.0192 0.125 Uiso 0.0208 1 calc R . . D -1
C10B C 0.3961(9) 0.0297(9) 0.0297(9) 0.078(7) Uani 0.2083 2 d DS TU P E 3
HI H 0.4139 0.0361 0.0054 0.116 Uiso 0.1042 1 calc R . . E -2
HJ H 0.4093 0.0077 0.0467 0.116 Uiso 0.1042 1 calc R . . E -2
HK H 0.3926 0.0551 0.0468 0.116 Uiso 0.1042 1 calc R . . E -2
C11 C 0.3353(3) 0.1647(3) 0.0000 0.078(3) Uani 1 4 d DS T P . 1
C12 C 0.3477(4) 0.1523(4) 0.0461(5) 0.083(4) Uani 0.5 2 d DS T P F 1
HL H 0.3422 0.1223 0.0505 0.124 Uiso 0.25 1 calc R . . F -1
HM H 0.3311 0.1688 0.0661 0.124 Uiso 0.25 1 calc RS T P F -1
HN H 0.3776 0.1579 0.0506 0.124 Uiso 0.25 1 calc R . . F -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1A 2.058(9) . ?
Cu1 N1A 2.058(9) 101 ?
Cu1 N1A 2.058(9) 110 ?
Cu1 N1A 2.058(9) 3 ?
Cu1 N1B 2.024(15) 101 ?
Cu1 N1B 2.024(15) 110 ?
Cu1 N1B 2.024(15) . ?
Cu1 N1B 2.024(15) 3 ?
Cu1 N3 2.063(13) . ?
P1 F1 1.555(16) . ?
P1 F2 1.496(17) . ?
P1 F3A 1.537(16) 71 ?
P1 F3B 1.71(3) 152 ?
P2A F4A 1.583(10) 101 ?
P2A F5A 1.28(9) . ?
P2A F6A 1.60(2) . ?
P2A F7A 1.65(3) 102 ?
P2B F4B 1.68(3) 101 ?
P2B F5B 1.326(10) 102 ?
P2B F6B 2.020(19) 102 ?
N1A C1 1.491(10) 113 ?
N1A C3A 1.58(2) . ?
N1B C3B 1.123(17) . ?
N2 C2 1.497(9) 113 ?
N2 C4A 1.482(15) . ?
N2 C5 1.545(15) . ?
N3 C9A 1.15(2) . ?
N3 C9B 1.147(17) 113 ?
N4 C11 1.125(18) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.542(12) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C3A C4A 1.533(15) . ?
C3B C4B 1.485(18) . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.474(16) . ?
C6 C7 1.422(8) 113 ?
C7 C6 1.422(8) 175 ?
C7 C8 1.514(19) . ?
C9A C10A 1.54(2) . ?
C9B C10B 1.541(19) . ?
C11 N4 1.125(18) 101 ?
C11 N4 1.125(18) 78 ?
C11 C12 1.572(14) . ?
C11 C12 1.572(14) 101 ?
C11 C12 1.572(14) 78 ?

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
N1A Cu1 N1A 178.8(6) 3 . ?
N1A Cu1 N1A 89.994(6) . 110 ?
N1A Cu1 N1A 89.994(6) 3 101 ?
N1A Cu1 N1A 178.8(6) 101 110 ?
N1A Cu1 N1A 89.994(6) 3 110 ?
N1A Cu1 N1A 89.994(6) . 101 ?
N1A Cu1 N3 90.6(3) 3 . ?
N1A Cu1 N3 90.6(3) 101 . ?
N1A Cu1 N3 90.6(3) . . ?
N1A Cu1 N3 90.6(3) 110 . ?
N1B Cu1 N1B 76.4(4) 110 . ?
N1B Cu1 N1B 122.1(9) 110 101 ?
N1B Cu1 N1B 76.4(4) 101 . ?
N1B Cu1 N1B 122.1(9) 3 . ?
N1B Cu1 N1B 76.4(4) 3 101 ?
N1B Cu1 N1B 76.4(4) 3 110 ?
N1B Cu1 N3 119.0(4) 3 . ?
N1B Cu1 N3 119.0(4) 101 . ?
N1B Cu1 N3 119.0(4) . . ?
N1B Cu1 N3 119.0(4) 110 . ?
F1 P1 F3B 79.4(12) . . ?
F1 P1 F3B 79.4(12) . 113 ?
F1 P1 F3B 79.4(12) . 152 ?
F2 P1 F1 180.0(12) . . ?
F2 P1 F3A 84.9(7) . 175 ?
F2 P1 F3A 84.9(7) . 87 ?
F2 P1 F3A 84.9(7) . . ?
F2 P1 F3A 84.9(7) . 71 ?
F2 P1 F3A 84.9(7) . 113 ?
F2 P1 F3A 84.9(7) . 152 ?
F2 P1 F3B 100.6(12) . 152 ?
F2 P1 F3B 100.6(12) . . ?
F2 P1 F3B 100.6(12) . 113 ?
F3A P1 F1 95.1(7) 87 . ?
F3A P1 F1 95.1(7) 71 . ?
F3A P1 F1 95.1(7) 113 . ?
F3A P1 F1 95.1(7) . . ?
F3A P1 F1 95.1(7) 175 . ?
F3A P1 F1 95.1(7) 152 . ?
F3A P1 F3A 119.2(2) . 87 ?
F3A P1 F3A 157.5(14) 113 71 ?
F3A P1 F3A 79.6(12) . 152 ?
F3A P1 F3A 119.2(2) 113 175 ?
F3A P1 F3A 119.2(2) 175 152 ?
F3A P1 F3A 157.5(14) 152 87 ?
F3A P1 F3A 79.6(12) 175 71 ?
F3A P1 F3A 119.2(2) 71 87 ?
F3A P1 F3A 157.5(14) . 175 ?
F3A P1 F3A 119.2(2) 113 152 ?
F3A P1 F3A 79.6(12) 113 87 ?
F3A P1 F3A 119.2(2) . 71 ?
F3B P1 F3B 116.7(7) 152 . ?
F3B P1 F3B 116.7(7) 152 113 ?
F3B P1 F3B 116.7(7) 113 . ?
F4A P2A F4A 169(2) 101 . ?
F4A P2A F6A 95.7(11) 101 . ?
F4A P2A F6A 95.7(11) . . ?
F4A P2A F7A 90.42(16) . 102 ?
F4A P2A F7A 90.42(16) . . ?
F4A P2A F7A 90.42(16) 101 . ?
F4A P2A F7A 90.42(16) 101 102 ?
F5A P2A F4A 84.3(11) . . ?
F5A P2A F4A 84.3(11) . 101 ?
F5A P2A F6A 180(4) . . ?
F5A P2A F7A 94.2(13) . 102 ?
F5A P2A F7A 94.2(13) . . ?
F6A P2A F7A 85.8(13) . . ?
F6A P2A F7A 85.8(13) . 102 ?
F7A P2A F7A 172(3) . 102 ?
F4B P2B F4B 169(3) . 101 ?
F4B P2B F6B 85.3(14) . 102 ?
F4B P2B F6B 85.3(14) . . ?
F4B P2B F6B 85.3(14) 101 102 ?
F4B P2B F6B 85.3(14) 101 . ?
F5B P2B F4B 92.4(7) . . ?
F5B P2B F4B 92.4(7) 102 . ?
F5B P2B F4B 92.4(7) . 101 ?
F5B P2B F4B 92.4(7) 102 101 ?
F5B P2B F5B 128.8(16) 102 . ?
F5B P2B F6B 81.3(7) . . ?
F5B P2B F6B 149.9(12) 102 . ?
F5B P2B F6B 81.3(7) 102 102 ?
F5B P2B F6B 149.8(12) . 102 ?
F6B P2B F6B 68.5(10) . 102 ?
F3A F3A P1 70.1(6) 113 . ?
C1 N1A Cu1 111.6(5) . . ?
C1 N1A Cu1 111.6(5) 113 . ?
C1 N1A C1 107.0(10) . 113 ?
C1 N1A C3A 108.5(6) . . ?
C1 N1A C3A 108.5(6) 113 . ?
C3A N1A Cu1 109.6(8) . . ?
C3B N1B Cu1 166(2) . . ?
C2 N2 C2 107.6(8) . 113 ?
C2 N2 C5 111.9(5) 113 . ?
C2 N2 C5 111.9(5) . . ?
C4A N2 C2 110.1(6) . . ?
C4A N2 C2 110.1(6) . 113 ?
C4A N2 C5 105.2(9) . . ?
C9A N3 Cu1 180.0 . . ?
C9B N3 Cu1 145.5(17) 24 . ?
C9B N3 Cu1 145.5(17) 101 . ?
C9B N3 Cu1 145.5(17) 113 . ?
C9B N3 Cu1 145.5(17) . . ?
C9B N3 Cu1 145.5(17) 3 . ?
C9B N3 Cu1 145.5(17) 110 . ?
C9B N3 Cu1 145.5(17) 19 . ?
C9B N3 C9B 69(3) 101 24 ?
C9B N3 C9B 69(3) 101 110 ?
C9B N3 C9B 69(3) 19 24 ?
C9B N3 C9B 69(3) 19 110 ?
C9B N3 C9B 69(3) 113 3 ?
C9B N3 C9B 69(3) . 3 ?
C9B N3 C9B 47(2) . 101 ?
C9B N3 C9B 47(2) 110 3 ?
C9B N3 C9B 47(2) 24 3 ?
C9B N3 C9B 47(2) 113 19 ?
C9B N3 C9B 47(2) . 24 ?
C9B N3 C9B 47(2) 113 24 ?
C9B N3 C9B 47(2) 19 3 ?
C9B N3 C9B 47(2) 113 101 ?
C9B N3 C9B 47(2) 113 110 ?
C9B N3 C9B 47(2) 101 3 ?
C9B N3 C9B 47(2) . 19 ?
C9B N3 C9B 47(2) . 110 ?
N1A C1 C1 107.8(5) . 101 ?
N1A C1 H1A 109.1 . . ?
N1A C1 H1B 109.1 . . ?
N1A C1 C2 112.4(7) . . ?
C1 C1 H1B 75.6 101 . ?
H1A C1 H1B 107.9 . . ?
C2 C1 C1 134.6(4) . 101 ?
C2 C1 H1A 109.1 . . ?
C2 C1 H1B 109.1 . . ?
N2 C2 C1 108.3(6) . . ?
N2 C2 H2A 110.0 . . ?
N2 C2 H2B 110.0 . . ?
C1 C2 H2A 110.0 . . ?
C1 C2 H2B 110.0 . . ?
H2A C2 H2B 108.4 . . ?
N1A C3A H3AA 110.5 . . ?
N1A C3A H3AB 110.5 . . ?
H3AA C3A H3AB 108.7 . . ?
C4A C3A N1A 106.3(11) . . ?
C4A C3A H3AA 110.5 . . ?
C4A C3A H3AB 110.5 . . ?
N1B C3B C4B 164(3) . . ?
N2 C4A C3A 113.9(11) . . ?
N2 C4A H4AA 108.8 . . ?
N2 C4A H4AB 108.8 . . ?
C3A C4A H4AA 108.8 . . ?
C3A C4A H4AB 108.8 . . ?
H4AA C4A H4AB 107.7 . . ?
N2 C5 H5A 107.9 . . ?
N2 C5 H5B 107.9 . . ?
H5A C5 H5B 107.2 . . ?
C6 C5 N2 117.5(10) . . ?
C6 C5 H5A 107.9 . . ?
C6 C5 H5B 107.9 . . ?
C7 C6 C5 120.2(6) 113 . ?
C7 C6 C5 120.2(6) . . ?
C7 C6 C7 119.6(12) . 113 ?
C6 C7 C6 120.4(12) 175 . ?
C6 C7 C8 119.5(6) 175 . ?
C6 C7 C8 119.5(6) . . ?
N3 C9A C10A 180.0 . . ?
N3 C9B C10B 172(4) . . ?
N4 C11 N4 103(3) . 78 ?
N4 C11 N4 103(3) 101 . ?
N4 C11 C12 59.2(15) . 101 ?
N4 C11 C12 59.2(15) 78 . ?
N4 C11 C12 163(2) 101 101 ?
N4 C11 C12 59.2(15) . 78 ?
N4 C11 C12 163(2) 78 78 ?
N4 C11 C12 163(2) . . ?
N4 C11 C12 163(2) 78 101 ?
N4 C11 C12 163(2) 101 78 ?
N4 C11 C12 59.2(15) 101 . ?
C12 C11 C12 138.2(18) . 78 ?
C12 C11 C12 138.2(18) . 101 ?

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
Cu1 N1A C1 C1 22.3(6) . . . 101 ?
Cu1 N1A C1 C2 -179.3(6) . . . . ?
Cu1 N1A C3A C4A 180.000(0) . . . . ?
Cu1 N1B C3B C4B 180.000(2) . . . . ?
F1 P1 F3A F3A 91.9(2) . . . 113 ?
F2 P1 F3A F3A -88.1(2) . . . 113 ?
F3A P1 F3A F3A -173.8(8) 152 . . 113 ?
F3A P1 F3A F3A -25(3) 175 . . 113 ?
F3A P1 F3A F3A -169.3(14) 71 . . 113 ?
F3A P1 F3A F3A -6.9(9) 87 . . 113 ?
F3B P1 F3A F3A 165(4) 152 . . 113 ?
F3B P1 F3A F3A 13.5(13) . . . 113 ?
F3B P1 F3A F3A 160.2(18) 113 . . 113 ?
N1A C1 C2 N2 -1.6(10) . . . . ?
N1A C3A C4A N2 0.000(0) . . . . ?
N2 C5 C6 C7 90.6(11) . . . . ?
N2 C5 C6 C7 -90.6(11) . . . 113 ?
C1 N1A C1 C1 144.6(5) 113 . . 101 ?
C1 N1A C1 C2 -57.0(12) 113 . . . ?
C1 N1A C3A C4A -57.9(6) . . . . ?
C1 N1A C3A C4A 57.9(6) 113 . . . ?
C1 C1 C2 N2 148.9(5) 101 . . . ?
C2 N2 C2 C1 62.3(10) 113 . . . ?
C2 N2 C4A C3A -59.3(6) 113 . . . ?
C2 N2 C4A C3A 59.3(6) . . . . ?
C2 N2 C5 C6 60.5(6) 113 . . . ?
C2 N2 C5 C6 -60.5(6) . . . . ?
C3A N1A C1 C1 -98.5(6) . . . 101 ?
C3A N1A C1 C2 59.9(10) . . . . ?
C4A N2 C2 C1 -57.7(9) . . . . ?
C4A N2 C5 C6 180.000(0) . . . . ?
C5 N2 C2 C1 -174.4(7) . . . . ?
C5 N2 C4A C3A 180.000(0) . . . . ?
C5 C6 C7 C6 177.4(8) . . . 175 ?
C5 C6 C7 C8 6.3(18) . . . . ?
C7 C6 C7 C6 -1(2) 113 . . 175 ?
C7 C6 C7 C8 -172.6(8) 113 . . . ?

_smtbx_masks_special_details     
;
Olex2 solvent masking procedure was used to remove electron density
corresponding to 16 PF6- anions and (estimated) 56 MeCN solvent molecules
in the unit cell (4 PF6- and 14 MeCN/formula unit). The omitted atoms are 
included in the formula and calculations.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.636 -0.125 -0.636 5374.1 1264.0 '16 PF6-, 56 CH3CN'
2 0.000 0.000 0.500 7.7 8.0 ?
3 0.000 0.500 0.000 7.7 8.0 ?
4 0.500 0.000 0.000 7.7 8.0 ?
5 0.500 0.500 0.500 7.7 8.0 ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
17 7 -10 0.0707 16.9999 6.9999 -10.0000 0.1857 0.8074 0.5820
-17 -7 10 0.0787 -16.9999 -6.9999 10.0000 -0.1857 -0.8074 -0.5820
13 12 11 0.0668 12.9999 11.9999 11.0000 0.1940 0.8653 -0.4787
-13 -12 -11 0.0748 -12.9999 -11.9999 -11.0000 -0.1940 -0.8653 0.4787
8 -9 -17 0.0783 8.0001 -9.0000 -17.0000 -0.2963 0.0807 0.9601
-8 9 17 0.0783 -8.0001 9.0000 17.0000 0.2963 -0.0807 -0.9601
-9 15 -11 0.0179 -9.0001 15.0002 -11.0000 0.9390 -0.2235 0.2601
9 -15 11 0.0179 9.0001 -15.0002 11.0000 -0.9390 0.2235 -0.2601

_olex2_computing_structure_refinement_long 'ShelXL (Sheldrick, 2008)'
_database_code_depnum_ccdc_archive 'CCDC 978172'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_Struct_3
# start Validation Reply Form
_vrf_CHEMW03_I                   
;
PROBLEM: ALERT: The ratio of given/expected molecular weight as
RESPONSE: The structure contains voids of unresolved electron density
which was treated using Olex2 solvent mask procedure (full details in 
_smtbx_masks_special_details). The 16 OTf- and 24 Ntf2- anions and 10
CH3CN solvent molecules treated are included in the formula and used
in the calculations.
;
_vrf_PLAT043_I                   
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..    4759.16 Check 
RESPONSE: See explanation above (CHEMW03_ALERT2_A) 
;
_vrf_PLAT044_I                   
;
PROBLEM: Calculated and Reported Density Dx  Differ by ..     0.9781 Check 
RESPONSE: See explanation above (CHEMW03_ALERT2_A) 
;
_vrf_PLAT051_I                   
;
PROBLEM: Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by .      73.73 %     
RESPONSE: See explanation above (CHEMW03_ALERT2_A) 
;
_vrf_PLAT601_I                   
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .       9041 Ang3  
RESPONSE: See explanation above (CHEMW03_ALERT2_A) 
;
_vrf_THETM01_I                   
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
            Calculated sin(theta_max)/wavelength =    0.5738
RESPONSE: The crystals diffract very weakly on the high angle
and only weak diffraction spots were observed beyond d value of 0.9.
;
_vrf_PLAT023_I                   
;
PROBLEM: Resolution (too) Low [sin(theta)/Lambda < 0.6]..      62.22 Degree
RESPONSE: See explanation above (THETM01_ALERT_3_B)
;
_vrf_PLAT049_I                   
;
PROBLEM: Calculated Density less than 1.0 gcm-3 .........     0.7319 
RESPONSE: The actual density of the crystal when omitted molecules are taken
into account is 1.710. See explanation above (CHEMW03_ALERT2_A).
;
_vrf_PLAT041_I                   
;
PROBLEM: Calc. and Reported SumFormula    Strings  Differ     Please Check
RESPONSE: See explanation above (CHEMW03_ALERT2_A)
;
_vrf_PLAT068_I                   
;
PROBLEM: Reported F000 Differs from Calcd (or Missing)...     Please Check
RESPONSE: See explanation above (CHEMW03_ALERT2_A) 
;
_vrf_FORMU01_I                   
;
PROBLEM: There is a discrepancy between the atom counts in the
            _chemical_formula_sum and _chemical_formula_moiety. This is
            usually due to the moiety formula being in the wrong format.
            Atom count from _chemical_formula_sum:   C190 H267 Cu6 F108 N53 O90
            Atom count from _chemical_formula_moiety:C12156 H252 Cu6 F36036 N120
RESPONSE: See explanation above (CHEMW03_ALERT2_A)
;
_vrf_CELLZ01_I                   
;
PROBLEM: Difference between formula and atom_site contents detected.
RESPONSE: See explanation above (CHEMW03_ALERT2_A).
;
_vrf_PLAT042_I                   
;
PROBLEM: Calc. and Reported MoietyFormula Strings  Differ     Please Check
RESPONSE: See explanation above (CHEMW03_ALERT2_A).
;
# end Validation Reply Form

_audit_creation_date             2014-03-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.02.28 svn.r2899 for OlexSys, GUI svn.r4781)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C144 H252 Cu6 N36 O6, 12(C1 O3 F3 S1), 12(C2 N1 O4 F6 S2) 5(C2 H3 N1)'
_chemical_formula_sum            'C190 H267 Cu6 F108 N53 O90 S36'
_chemical_formula_weight         8320.95
_chemical_absolute_configuration .
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      cubic
_space_group_IT_number           217
_space_group_name_H-M_alt        'I -4 3 m'
_space_group_name_Hall           'I -4 2 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'y, -x, -z'
'x, -y, -z'
'z, x, y'
'-x, -y, z'
'y, x, z'
'-y, -x, z'
'-z, y, -x'
'x, -z, -y'
'-z, x, -y'
'z, -x, -y'
'y, z, x'
'-y, x, -z'
'-x, y, -z'
'-z, -x, y'
'z, y, x'
'x, z, y'
'-z, -y, x'
'-x, -z, y'
'z, -y, -x'
'-y, -z, x'
'y, -z, -x'
'-y, z, -x'
'-x, z, -y'
'x+1/2, y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, x+1/2, z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'-z+1/2, y+1/2, -x+1/2'
'x+1/2, -z+1/2, -y+1/2'
'-z+1/2, x+1/2, -y+1/2'
'z+1/2, -x+1/2, -y+1/2'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, x+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-z+1/2, -x+1/2, y+1/2'
'z+1/2, y+1/2, x+1/2'
'x+1/2, z+1/2, y+1/2'
'-z+1/2, -y+1/2, x+1/2'
'-x+1/2, -z+1/2, y+1/2'
'z+1/2, -y+1/2, -x+1/2'
'-y+1/2, -z+1/2, x+1/2'
'y+1/2, -z+1/2, -x+1/2'
'-y+1/2, z+1/2, -x+1/2'
'-x+1/2, z+1/2, -y+1/2'

_cell_length_a                   25.2831(2)
_cell_length_b                   25.2831(2)
_cell_length_c                   25.2831(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     16161.8(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1822
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      62.1344
_cell_measurement_theta_min      4.2798
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.951
_exptl_absorpt_correction_T_max  0.860
_exptl_absorpt_correction_T_min  0.763
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            'clear yellowish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.710
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             8440
_exptl_crystal_size_max          0.1472
_exptl_crystal_size_mid          0.1144
_exptl_crystal_size_min          0.0502
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            5126
_diffrn_reflns_theta_full        62.224
_diffrn_reflns_theta_max         62.224
_diffrn_reflns_theta_min         4.283
_diffrn_ambient_temperature      123.00(10)
_diffrn_detector_area_resol_mean 10.3953
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -74.00  -38.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.7071   77.0000 -180.0000 36

#__ type_ start__ end____ width___ exp.time_
  2 omega   12.00   81.00   1.0000  250.0000
omega____ theta____ kappa____ phi______ frames
    -       84.1918  -30.0000  -30.0000 69
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0038144000
_diffrn_orient_matrix_UB_12      0.0296214000
_diffrn_orient_matrix_UB_13      -0.0531214000
_diffrn_orient_matrix_UB_21      -0.0069660000
_diffrn_orient_matrix_UB_22      0.0526678000
_diffrn_orient_matrix_UB_23      0.0298679000
_diffrn_orient_matrix_UB_31      0.0603967000
_diffrn_orient_matrix_UB_32      0.0078819000
_diffrn_orient_matrix_UB_33      0.0000993000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.506
_reflns_Friedel_fraction_full    0.506
_reflns_Friedel_fraction_max     0.579
_reflns_number_gt                1485
_reflns_number_total             1889
_reflns_special_details          
;
 ?
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.368
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.044
_refine_ls_abs_structure_details 
;
 Flack x determined using 475 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.10(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     114
_refine_ls_number_reflns         1889
_refine_ls_number_restraints     71
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0564
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1233P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1542
_refine_ls_wR_factor_ref         0.1632
_refine_special_details          
;
 SIMU and ISOR restraints have been applied in order to achieve
 reasonable anisotropical parameters for the DABCO cage, OTf- anion and
 coordinated MeCN and water molecules. Water H-atom was refined using 
 DFIX and DANG restraints with Uiso = 1.5uq of the parent O1 atom. See
 full details of assigned restraints below.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 N3-C9
 1.15 with sigma of 0.01
 C9-C10
 1.54 with sigma of 0.01
 O1-H1
 0.85 with sigma of 0.01
 H1-H1_$1
 1.387 with sigma of 0.02
3. Restrained planarity
 F1, H1, O1, Cu1
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
N3 \\sim C9 \\sim C10: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
F1 \\sim C11 \\sim S1 \\sim O2: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C3) \\sim
Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C5) \\sim Ueq: with sigma of 0.004 and sigma for terminal atoms of 0.006
Uanis(O1) \\sim Ueq: with sigma of 0.004 and sigma for terminal atoms of 0.006
5. Others
 Fixed Sof: H3A(0.5) H3B(0.5) H4A(0.5) H4B(0.5) H5A(0.5) H5B(0.5) H8A(0.5)
 H8B(0.5) H8C(0.5) H10A(0.5) H10B(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B)
6.b Me refined with riding coordinates:
 C10(H10A,H10B,H10C)
6.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.0000 0.29162(5) 0.0000 0.0770(5) Uani 1 4 d S T P . .
S1 S 0.11417(8) 0.11417(8) 0.11417(8) 0.0896(10) Uani 1 6 d S T P . 1
F1 F 0.0468(2) 0.1028(5) 0.0468(2) 0.191(3) Uani 1 2 d S T P . 1
O1 O 0.0000 0.1981(2) 0.0000 0.0703(15) Uani 1 4 d DS TU P . .
H1 H 0.0194(3) 0.1788(11) 0.0194(3) 0.105 Uiso 1 2 d DRS T P . .
O2 O 0.14107(18) 0.14107(18) 0.0739(4) 0.160(3) Uani 1 2 d S T P . 1
N1 N 0.05778(17) 0.2968(2) 0.05778(17) 0.0774(17) Uani 1 2 d S T P . .
N2 N 0.12879(16) 0.3068(2) 0.12879(16) 0.0701(13) Uani 1 2 d S T P . .
N3 N 0.0497(3) 0.3316(4) -0.0497(3) 0.130(3) Uani 1 2 d DS T P . .
C1 C 0.1081(2) 0.2695(3) 0.0430(2) 0.0947(18) Uani 1 1 d . U . . .
H1A H 0.0996 0.2320 0.0351 0.114 Uiso 1 1 calc R . . . .
H1B H 0.1213 0.2856 0.0098 0.114 Uiso 1 1 calc R . . . .
C2 C 0.15178(18) 0.2704(2) 0.08224(17) 0.0734(13) Uani 1 1 d . U . . .
H2A H 0.1842 0.2860 0.0669 0.088 Uiso 1 1 calc R . . . .
H2B H 0.1598 0.2343 0.0952 0.088 Uiso 1 1 calc R . . . .
C3 C 0.0701(2) 0.3516(3) 0.0701(2) 0.080(2) Uani 1 2 d S TU P . .
H3A H 0.0827 0.3699 0.0379 0.096 Uiso 0.5 1 calc R . . . .
H3B H 0.0379 0.3699 0.0827 0.096 Uiso 0.5 1 calc R . . . .
C4 C 0.1103(3) 0.3538(4) 0.1103(3) 0.119(3) Uani 1 2 d S TU P . .
H4A H 0.1406 0.3740 0.0961 0.143 Uiso 0.5 1 calc R . . . .
H4B H 0.0961 0.3740 0.1406 0.143 Uiso 0.5 1 calc R . . . .
C5 C 0.1713(2) 0.3147(3) 0.1713(2) 0.088(2) Uani 1 2 d S TU P . .
H5A H 0.2005 0.3358 0.1558 0.105 Uiso 0.5 1 calc R . . . .
H5B H 0.1558 0.3358 0.2005 0.105 Uiso 0.5 1 calc R . . . .
C6 C 0.19438(19) 0.2640(3) 0.19438(19) 0.0720(18) Uani 1 2 d S T P . .
C7 C 0.24371(18) 0.24371(18) 0.1748(2) 0.0652(15) Uani 1 2 d S T P . .
C8 C 0.2746(2) 0.2746(2) 0.1297(4) 0.099(3) Uani 1 2 d S T P . .
H8A H 0.2658 0.3123 0.1315 0.149 Uiso 0.5 1 calc GR . . A -1
H8B H 0.2644 0.2606 0.0951 0.149 Uiso 0.5 1 calc GR . . A -1
H8C H 0.3128 0.2701 0.1348 0.149 Uiso 0.5 1 calc GR . . A -1
C9 C 0.0822(3) 0.3411(6) -0.0822(3) 0.137(4) Uani 1 2 d DS T P . .
C10 C 0.1179(3) 0.3777(5) -0.1179(3) 0.159(5) Uani 1 2 d DS T P . .
H10A H 0.1105 0.3705 -0.1553 0.239 Uiso 0.5 1 calc R . . B -1
H10B H 0.1553 0.3706 -0.1105 0.239 Uiso 0.5 1 calc R . . B -1
H10C H 0.1101 0.4149 -0.1101 0.239 Uiso 0.5 1 calc RS T P B -1
C11 C 0.0765(5) 0.0765(5) 0.0765(5) 0.122(4) Uani 1 6 d S T P . 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 2.363(5) . ?
Cu1 N1 2.070(6) . ?
Cu1 N1 2.070(6) 8 ?
Cu1 N3 2.045(11) 14 ?
Cu1 N3 2.045(11) . ?
S1 O2 1.401(8) 12 ?
S1 O2 1.401(8) 4 ?
S1 O2 1.401(8) . ?
S1 C11 1.65(2) . ?
F1 C11 1.254(12) . ?
O1 H1 0.848(13) . ?
N1 C1 1.495(7) . ?
N1 C1 1.495(7) 16 ?
N1 C3 1.453(9) . ?
N2 C2 1.604(6) 16 ?
N2 C2 1.604(6) . ?
N2 C4 1.358(12) . ?
N2 C5 1.533(10) . ?
N3 C9 1.187(10) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.486(7) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.438(13) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.525(11) . ?
C6 C7 1.437(4) . ?
C6 C7 1.437(4) 4 ?
C7 C6 1.437(4) 6 ?
C7 C8 1.588(12) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.576(10) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 F1 1.254(12) 6 ?
C11 F1 1.254(12) 4 ?

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 O1 93.65(16) . . ?
N1 Cu1 O1 93.65(16) 8 . ?
N1 Cu1 N1 172.7(3) 8 . ?
N3 Cu1 O1 119.6(3) 14 . ?
N3 Cu1 O1 119.6(3) . . ?
N3 Cu1 N1 88.20(8) . . ?
N3 Cu1 N1 88.20(8) 14 8 ?
N3 Cu1 N1 88.20(8) . 8 ?
N3 Cu1 N1 88.20(8) 14 . ?
N3 Cu1 N3 120.8(6) . 14 ?
O2 S1 O2 118.06(18) . 12 ?
O2 S1 O2 118.06(18) . 4 ?
O2 S1 O2 118.06(18) 12 4 ?
O2 S1 C11 98.1(4) 12 . ?
O2 S1 C11 98.1(4) . . ?
O2 S1 C11 98.1(4) 4 . ?
Cu1 O1 H1 125.2(18) . . ?
C1 N1 Cu1 113.2(3) . . ?
C1 N1 Cu1 113.2(3) 16 . ?
C1 N1 C1 102.2(6) 16 . ?
C3 N1 Cu1 111.3(4) . . ?
C3 N1 C1 108.2(4) . . ?
C3 N1 C1 108.2(4) . 16 ?
C2 N2 C2 101.6(5) . 16 ?
C4 N2 C2 112.0(4) . 16 ?
C4 N2 C2 112.0(4) . . ?
C4 N2 C5 111.6(6) . . ?
C5 N2 C2 109.6(3) . . ?
C5 N2 C2 109.6(3) . 16 ?
C9 N3 Cu1 162.1(11) . . ?
N1 C1 H1A 108.0 . . ?
N1 C1 H1B 108.0 . . ?
H1A C1 H1B 107.2 . . ?
C2 C1 N1 117.2(4) . . ?
C2 C1 H1A 108.0 . . ?
C2 C1 H1B 108.0 . . ?
N2 C2 H2A 111.1 . . ?
N2 C2 H2B 111.1 . . ?
C1 C2 N2 103.3(4) . . ?
C1 C2 H2A 111.1 . . ?
C1 C2 H2B 111.1 . . ?
H2A C2 H2B 109.1 . . ?
N1 C3 H3A 109.7 . . ?
N1 C3 H3B 109.7 . . ?
H3A C3 H3B 108.2 . . ?
C4 C3 N1 109.8(6) . . ?
C4 C3 H3A 109.7 . . ?
C4 C3 H3B 109.7 . . ?
N2 C4 C3 117.0(8) . . ?
N2 C4 H4A 108.1 . . ?
N2 C4 H4B 108.1 . . ?
C3 C4 H4A 108.1 . . ?
C3 C4 H4B 108.1 . . ?
H4A C4 H4B 107.3 . . ?
N2 C5 H5A 108.5 . . ?
N2 C5 H5B 108.5 . . ?
H5A C5 H5B 107.5 . . ?
C6 C5 N2 115.3(6) . . ?
C6 C5 H5A 108.5 . . ?
C6 C5 H5B 108.5 . . ?
C7 C6 C5 120.1(3) . . ?
C7 C6 C5 120.1(3) 4 . ?
C7 C6 C7 118.1(6) . 4 ?
C6 C7 C6 120.1(6) . 6 ?
C6 C7 C8 119.9(3) . . ?
C6 C7 C8 119.9(3) 6 . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 C9 C10 155.7(15) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
F1 C11 S1 112.7(10) 6 . ?
F1 C11 S1 112.7(10) 4 . ?
F1 C11 S1 112.7(10) . . ?
F1 C11 F1 106.0(12) 6 4 ?
F1 C11 F1 106.0(12) . 4 ?
F1 C11 F1 106.0(12) . 6 ?

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
Cu1 N1 C1 C2 -179.2(5) . . . . ?
Cu1 N1 C3 C4 180.000(1) . . . . ?
Cu1 N3 C9 C10 180.000(2) . . . . ?
O2 S1 C11 F1 -60.000(0) 12 . . 6 ?
O2 S1 C11 F1 -60.000(0) . . . . ?
O2 S1 C11 F1 180.000(0) 12 . . . ?
O2 S1 C11 F1 180.000(0) . . . 4 ?
O2 S1 C11 F1 60.000(0) . . . 6 ?
O2 S1 C11 F1 60.000(0) 4 . . . ?
O2 S1 C11 F1 60.000(0) 12 . . 4 ?
O2 S1 C11 F1 180.000(0) 4 . . 6 ?
O2 S1 C11 F1 -60.000(0) 4 . . 4 ?
N1 C1 C2 N2 -4.0(7) . . . . ?
N1 C3 C4 N2 0.000(1) . . . . ?
N2 C5 C6 C7 -97.8(6) . . . 4 ?
N2 C5 C6 C7 97.8(6) . . . . ?
C1 N1 C1 C2 -57.1(8) 16 . . . ?
C1 N1 C3 C4 -55.0(4) . . . . ?
C1 N1 C3 C4 55.0(4) 16 . . . ?
C2 N2 C2 C1 67.9(6) 16 . . . ?
C2 N2 C4 C3 56.7(3) . . . . ?
C2 N2 C4 C3 -56.7(3) 16 . . . ?
C2 N2 C5 C6 55.4(3) 16 . . . ?
C2 N2 C5 C6 -55.4(3) . . . . ?
C3 N1 C1 C2 56.9(7) . . . . ?
C4 N2 C2 C1 -51.8(6) . . . . ?
C4 N2 C5 C6 180.000(1) . . . . ?
C5 N2 C2 C1 -176.2(5) . . . . ?
C5 N2 C4 C3 180.000(1) . . . . ?
C5 C6 C7 C6 -176.5(5) . . . 6 ?
C5 C6 C7 C8 1.0(10) . . . . ?
C7 C6 C7 C6 18.9(13) 4 . . 6 ?
C7 C6 C7 C8 -163.7(5) 4 . . . ?

_smtbx_masks_special_details     
;
Olex2 solvent masking procedure was used to remove electron density
corresponding to 16 OTf- and 24 Ntf2- anions and (estimated) 10 MeCN
solvent molecules in the unit cell (8 PF6-, 12 Ntf2- and 5 MeCN/formula
unit). The omitted atoms are included in the formula and calculations.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.251 -0.474 -0.153 9550.5 6539.3 '16 OTf-, 24 Ntf2-, 10 CH3CN'

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
14 -4 8 0.0679 14.0000 -4.0000 8.0000 -0.5969 -0.0693 0.8148
0 -9 14 0.0410 -0.0000 -9.0000 14.0000 -1.0103 -0.0559 -0.0695
-7 -9 12 0.0337 -7.0000 -9.0000 12.0000 -0.8773 -0.0668 -0.4925
10 8 -10 0.0395 10.0000 8.0000 -10.0000 0.7300 0.0530 0.6660
-14 4 -8 0.0633 -14.0000 4.0000 -8.0000 0.5969 0.0693 -0.8148
3 15 -5 0.0327 3.0000 15.0000 -5.0000 0.6985 0.6198 0.2989
-15 5 -3 0.0770 -15.0000 5.0000 -3.0000 0.3647 0.2782 -0.8668
4 -13 -9 0.0547 4.0000 -13.0000 -9.0000 0.0778 -0.9814 0.1382
-2 13 9 0.0492 -2.0000 13.0000 9.0000 -0.0854 0.9674 -0.0174
-14 4 8 0.0584 -14.0000 4.0000 8.0000 -0.2531 0.5471 -0.8132
-4 -3 16 0.0270 -4.0000 -3.0000 16.0000 -0.9235 0.3477 -0.2636
5 3 -15 0.0192 5.0000 3.0000 -15.0000 0.8666 -0.3248 0.3241
-12 -10 -6 0.0620 -12.0000 -10.0000 -6.0000 0.0683 -0.6223 -0.8042

_olex2_computing_structure_refinement_long 'ShelXL (Sheldrick, 2008)'
_olex2_computing_structure_solution_long 'ShelXS (Sheldrick, 2008)'
_database_code_depnum_ccdc_archive 'CCDC 992712'
