# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_pna
_database_code_depnum_ccdc_archive 'CCDC 1446913'
_audit_update_record             
;
2016-01-11 deposited with the CCDC.
2016-02-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
'(2,9-dimesityl-1,10-phenanthroline)(1,10-phenanthroline)copper(I) hexafluorophosphate'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H36 Cu F6 N4 P'
_chemical_formula_weight         805.26

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pna2(1)

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

_cell_length_a                   18.894(4)
_cell_length_b                   13.578(3)
_cell_length_c                   14.400(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3694.2(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    14519
_cell_measurement_theta_min      1.85
_cell_measurement_theta_max      29.45

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.049
_exptl_crystal_size_min          0.032
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1656
_exptl_absorpt_coefficient_mu    0.702
_exptl_absorpt_correction_type   'multi scan'
_exptl_absorpt_correction_T_min  0.561441
_exptl_absorpt_correction_T_max  0.745611
_exptl_absorpt_process_details   twin-abs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex II'
_diffrn_measurement_method       '0.5 deg w/ exposures'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4589
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0434
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.85
_diffrn_reflns_theta_max         29.45
_reflns_number_total             4589
_reflns_number_gt                3792
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1243P)²+8.8032P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.55(6)
_refine_ls_number_reflns         4589
_refine_ls_number_parameters     477
_refine_ls_number_restraints     67
_refine_ls_R_factor_all          0.0906
_refine_ls_R_factor_gt           0.0766
_refine_ls_wR_factor_ref         0.2028
_refine_ls_wR_factor_gt          0.1938
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.47348(4) 0.77349(5) 0.33005(14) 0.0203(2) Uani 1 1 d . . .
N1 N 0.3895(3) 0.8573(4) 0.3773(5) 0.0191(12) Uani 1 1 d . . .
C1 C 0.3899(4) 0.9271(5) 0.4433(6) 0.0227(15) Uani 1 1 d . . .
P1 P 0.26803(16) 0.27017(16) 0.3453(2) 0.0480(8) Uani 1 1 d D . .
F1 F 0.3020(7) 0.2043(9) 0.2656(9) 0.0759(13) Uani 0.652(7) 1 d PD A 1
F1B F 0.3180(19) 0.249(2) 0.435(2) 0.0759(13) Uani 0.348(7) 1 d PD A 2
N2 N 0.3969(3) 0.7228(4) 0.2418(5) 0.0191(12) Uani 1 1 d . . .
C2 C 0.4574(4) 0.9428(5) 0.4965(6) 0.0242(15) Uani 1 1 d . . .
F2 F 0.2214(6) 0.3263(9) 0.4237(9) 0.0759(13) Uani 0.652(7) 1 d PD A 1
F2B F 0.2725(13) 0.1750(13) 0.2837(17) 0.0759(13) Uani 0.348(7) 1 d PD A 2
N3 N 0.5599(3) 0.8535(4) 0.2946(5) 0.0199(12) Uani 1 1 d . . .
C3 C 0.4998(4) 1.0196(5) 0.4684(7) 0.0305(18) Uani 1 1 d . . .
F3 F 0.3071(6) 0.3604(7) 0.3121(10) 0.0759(13) Uani 0.652(7) 1 d PD A 1
F3B F 0.2470(14) 0.3323(15) 0.2557(13) 0.0759(13) Uani 0.348(7) 1 d PD A 2
N4 N 0.5433(3) 0.7127(4) 0.4239(5) 0.0188(12) Uani 1 1 d . . .
C4 C 0.4786(5) 1.0834(6) 0.3872(7) 0.039(2) Uani 1 1 d . . .
H4A H 0.4333 1.0625 0.3643 0.058 Uiso 1 1 calc R . .
H4B H 0.5132 1.0774 0.3388 0.058 Uiso 1 1 calc R . .
H4C H 0.4757 1.1508 0.4069 0.058 Uiso 1 1 calc R . .
F4 F 0.2146(6) 0.1835(8) 0.3750(10) 0.0759(13) Uani 0.652(7) 1 d PD A 1
F4B F 0.2005(11) 0.2733(17) 0.4101(18) 0.0759(13) Uani 0.348(7) 1 d PD A 2
C5 C 0.5636(4) 1.0321(6) 0.5177(7) 0.035(2) Uani 1 1 d . . .
H5A H 0.5930 1.0838 0.5002 0.042 Uiso 1 1 calc R . .
F5 F 0.2139(7) 0.2991(9) 0.2619(10) 0.0759(13) Uani 0.652(7) 1 d PD A 1
F5B F 0.2889(12) 0.3695(12) 0.3996(17) 0.0759(13) Uani 0.348(7) 1 d PD A 2
C6 C 0.5863(4) 0.9715(7) 0.5920(7) 0.038(2) Uani 1 1 d . . .
F6 F 0.3173(10) 0.2264(9) 0.4280(13) 0.0759(13) Uani 0.652(7) 1 d PD A 1
F6B F 0.3480(8) 0.2859(15) 0.3018(17) 0.0759(13) Uani 0.348(7) 1 d PD A 2
C7 C 0.6568(5) 0.9885(9) 0.6422(11) 0.068(4) Uani 1 1 d . . .
H7A H 0.6624 0.9402 0.6903 0.101 Uiso 1 1 calc R . .
H7B H 0.6571 1.0532 0.6691 0.101 Uiso 1 1 calc R . .
H7C H 0.6950 0.9827 0.5987 0.101 Uiso 1 1 calc R . .
C8 C 0.5431(4) 0.8977(7) 0.6167(7) 0.0338(19) Uani 1 1 d . . .
H8A H 0.5565 0.8562 0.6650 0.041 Uiso 1 1 calc R . .
C9 C 0.4785(4) 0.8812(5) 0.5719(6) 0.0268(16) Uani 1 1 d . . .
C10 C 0.4322(5) 0.8006(6) 0.6024(7) 0.0318(18) Uani 1 1 d . . .
H10A H 0.4538 0.7667 0.6536 0.048 Uiso 1 1 calc R . .
H10B H 0.4251 0.7555 0.5520 0.048 Uiso 1 1 calc R . .
H10C H 0.3874 0.8271 0.6216 0.048 Uiso 1 1 calc R . .
C11 C 0.3287(4) 0.9815(6) 0.4571(7) 0.0316(18) Uani 1 1 d . . .
H11A H 0.3284 1.0312 0.5015 0.038 Uiso 1 1 calc R . .
C12 C 0.2682(4) 0.9634(5) 0.4066(6) 0.0295(17) Uani 1 1 d . . .
H12A H 0.2275 0.9998 0.4183 0.035 Uiso 1 1 calc R . .
C13 C 0.2673(3) 0.8910(5) 0.3381(7) 0.0224(14) Uani 1 1 d . . .
C14 C 0.2069(4) 0.8684(5) 0.2765(7) 0.0282(18) Uani 1 1 d . . .
H14A H 0.1644 0.9015 0.2858 0.034 Uiso 1 1 calc R . .
C15 C 0.2109(4) 0.8018(6) 0.2074(7) 0.0274(18) Uani 1 1 d . . .
H15A H 0.1716 0.7898 0.1702 0.033 Uiso 1 1 calc R . .
C16 C 0.2750(4) 0.7500(5) 0.1913(6) 0.0248(16) Uani 1 1 d . . .
C17 C 0.2823(4) 0.6817(6) 0.1198(7) 0.0341(19) Uani 1 1 d . . .
H17A H 0.2447 0.6680 0.0802 0.041 Uiso 1 1 calc R . .
C18 C 0.3455(4) 0.6354(6) 0.1094(7) 0.0330(19) Uani 1 1 d . . .
H18A H 0.3524 0.5911 0.0609 0.040 Uiso 1 1 calc R . .
C19 C 0.4021(4) 0.6558(5) 0.1742(6) 0.0227(15) Uani 1 1 d . . .
C20 C 0.4694(4) 0.6026(5) 0.1703(6) 0.0238(16) Uani 1 1 d . . .
C21 C 0.5191(4) 0.6183(5) 0.0942(6) 0.0263(16) Uani 1 1 d . . .
C22 C 0.5090(6) 0.6979(7) 0.0216(8) 0.043(2) Uani 1 1 d . . .
H22A H 0.5472 0.6953 -0.0223 0.065 Uiso 1 1 calc R . .
H22B H 0.5085 0.7612 0.0513 0.065 Uiso 1 1 calc R . .
H22C H 0.4649 0.6876 -0.0101 0.065 Uiso 1 1 calc R . .
C23 C 0.5785(4) 0.5602(6) 0.0912(6) 0.0300(18) Uani 1 1 d . . .
H23A H 0.6116 0.5686 0.0441 0.036 Uiso 1 1 calc R . .
C24 C 0.5887(4) 0.4908(6) 0.1572(7) 0.033(2) Uani 1 1 d . . .
C25 C 0.6533(5) 0.4270(7) 0.1493(10) 0.053(3) Uani 1 1 d . . .
H25A H 0.6804 0.4467 0.0960 0.080 Uiso 1 1 calc R . .
H25B H 0.6391 0.3594 0.1424 0.080 Uiso 1 1 calc R . .
H25C H 0.6816 0.4339 0.2042 0.080 Uiso 1 1 calc R . .
C26 C 0.5390(4) 0.4758(6) 0.2321(7) 0.0322(19) Uani 1 1 d . . .
H26A H 0.5478 0.4270 0.2760 0.039 Uiso 1 1 calc R . .
C27 C 0.4793(4) 0.5322(5) 0.2398(6) 0.0241(16) Uani 1 1 d . . .
C28 C 0.4253(4) 0.5124(6) 0.3186(8) 0.037(2) Uani 1 1 d . . .
H28A H 0.4428 0.4608 0.3580 0.056 Uiso 1 1 calc R . .
H28B H 0.3808 0.4927 0.2921 0.056 Uiso 1 1 calc R . .
H28C H 0.4188 0.5713 0.3545 0.056 Uiso 1 1 calc R . .
C29 C 0.3342(4) 0.7692(5) 0.2516(6) 0.0216(15) Uani 1 1 d . . .
C30 C 0.3305(3) 0.8401(4) 0.3240(6) 0.0197(13) Uani 1 1 d . . .
C31 C 0.5681(4) 0.9211(5) 0.2296(6) 0.0264(16) Uani 1 1 d . . .
H31A H 0.5331 0.9301 0.1849 0.032 Uiso 1 1 calc R . .
C32 C 0.6279(4) 0.9782(6) 0.2277(7) 0.0334(19) Uani 1 1 d . . .
H32A H 0.6324 1.0277 0.1834 0.040 Uiso 1 1 calc R . .
C33 C 0.6818(4) 0.9623(5) 0.2914(7) 0.0288(17) Uani 1 1 d . . .
H33A H 0.7221 1.0015 0.2888 0.035 Uiso 1 1 calc R . .
C34 C 0.6773(4) 0.8896(5) 0.3594(6) 0.0228(16) Uani 1 1 d . . .
C35 C 0.7309(4) 0.8670(5) 0.4285(6) 0.0270(17) Uani 1 1 d . . .
H35A H 0.7726 0.9035 0.4279 0.032 Uiso 1 1 calc R . .
C36 C 0.7237(4) 0.7958(5) 0.4935(6) 0.0253(16) Uani 1 1 d . . .
H36A H 0.7594 0.7838 0.5365 0.030 Uiso 1 1 calc R . .
C37 C 0.6613(4) 0.7407(5) 0.4945(6) 0.0235(16) Uani 1 1 d . . .
C38 C 0.6506(4) 0.6673(6) 0.5613(6) 0.0291(17) Uani 1 1 d . . .
H38A H 0.6843 0.6531 0.6065 0.035 Uiso 1 1 calc R . .
C39 C 0.5871(4) 0.6174(6) 0.5560(7) 0.0318(18) Uani 1 1 d . . .
H39A H 0.5773 0.5666 0.5974 0.038 Uiso 1 1 calc R . .
C40 C 0.5364(4) 0.6440(6) 0.4866(6) 0.0268(17) Uani 1 1 d . . .
H40A H 0.4942 0.6087 0.4861 0.032 Uiso 1 1 calc R . .
C41 C 0.6063(3) 0.7624(5) 0.4269(6) 0.0195(14) Uani 1 1 d . . .
C42 C 0.6142(3) 0.8369(5) 0.3583(5) 0.0192(14) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N3 2.027(6) . ?
Cu1 N2 2.046(7) . ?
Cu1 N4 2.060(7) . ?
Cu1 N1 2.068(5) . ?
N1 C1 1.342(9) . ?
N1 C30 1.374(9) . ?
C1 C11 1.387(10) . ?
C1 C2 1.504(10) . ?
P1 F3 1.508(9) . ?
P1 F2B 1.570(14) . ?
P1 F4B 1.581(14) . ?
P1 F1 1.591(11) . ?
P1 F3B 1.592(14) . ?
P1 F4 1.607(10) . ?
P1 F5B 1.608(14) . ?
P1 F2 1.622(11) . ?
P1 F1B 1.623(15) . ?
P1 F6 1.623(11) . ?
P1 F5 1.626(11) . ?
P1 F6B 1.649(14) . ?
N2 C19 1.336(10) . ?
N2 C29 1.348(9) . ?
C2 C3 1.375(11) . ?
C2 C9 1.428(12) . ?
N3 C31 1.320(10) . ?
N3 C42 1.395(9) . ?
C3 C5 1.409(13) . ?
C3 C4 1.510(13) . ?
N4 C40 1.305(10) . ?
N4 C41 1.370(8) . ?
C5 C6 1.415(15) . ?
C6 C8 1.341(13) . ?
C6 C7 1.532(13) . ?
C8 C9 1.398(11) . ?
C9 C10 1.468(11) . ?
C11 C12 1.378(12) . ?
C12 C13 1.392(12) . ?
C13 C30 1.394(8) . ?
C13 C14 1.478(11) . ?
C14 C15 1.346(13) . ?
C15 C16 1.421(10) . ?
C16 C17 1.393(13) . ?
C16 C29 1.440(10) . ?
C17 C18 1.358(12) . ?
C18 C19 1.447(11) . ?
C19 C20 1.463(10) . ?
C20 C27 1.396(12) . ?
C20 C21 1.459(11) . ?
C21 C23 1.372(11) . ?
C21 C22 1.516(13) . ?
C23 C24 1.352(13) . ?
C24 C26 1.445(13) . ?
C24 C25 1.501(11) . ?
C26 C27 1.368(10) . ?
C27 C28 1.551(12) . ?
C29 C30 1.421(11) . ?
C31 C32 1.370(11) . ?
C32 C33 1.388(13) . ?
C33 C34 1.393(11) . ?
C34 C42 1.390(9) . ?
C34 C35 1.453(11) . ?
C35 C36 1.353(11) . ?
C36 C37 1.395(10) . ?
C37 C38 1.399(11) . ?
C37 C41 1.454(10) . ?
C38 C39 1.381(11) . ?
C39 C40 1.431(12) . ?
C41 C42 1.421(10) . ?

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
N3 Cu1 N2 126.4(3) . . ?
N3 Cu1 N4 82.2(2) . . ?
N2 Cu1 N4 136.5(2) . . ?
N3 Cu1 N1 113.9(2) . . ?
N2 Cu1 N1 81.2(2) . . ?
N4 Cu1 N1 119.7(3) . . ?
C1 N1 C30 121.4(6) . . ?
C1 N1 Cu1 128.1(5) . . ?
C30 N1 Cu1 110.2(5) . . ?
N1 C1 C11 118.2(7) . . ?
N1 C1 C2 117.8(6) . . ?
C11 C1 C2 124.0(7) . . ?
F3 P1 F2B 117.6(11) . . ?
F3 P1 F4B 124.1(10) . . ?
F2B P1 F4B 113.6(13) . . ?
F3 P1 F1 91.7(7) . . ?
F2B P1 F1 26.8(8) . . ?
F4B P1 F1 140.1(11) . . ?
F3 P1 F3B 55.6(10) . . ?
F2B P1 F3B 89.5(13) . . ?
F4B P1 F3B 105.2(14) . . ?
F1 P1 F3B 79.2(11) . . ?
F3 P1 F4 170.4(7) . . ?
F2B P1 F4 65.3(10) . . ?
F4B P1 F4 50.0(9) . . ?
F1 P1 F4 91.9(7) . . ?
F3B P1 F4 116.5(11) . . ?
F3 P1 F5B 49.7(10) . . ?
F2B P1 F5B 162.2(13) . . ?
F4B P1 F5B 83.6(12) . . ?
F1 P1 F5B 136.3(10) . . ?
F3B P1 F5B 90.6(12) . . ?
F4 P1 F5B 129.7(10) . . ?
F3 P1 F2 96.0(7) . . ?
F2B P1 F2 144.0(11) . . ?
F4B P1 F2 30.5(8) . . ?
F1 P1 F2 170.3(7) . . ?
F3B P1 F2 100.3(10) . . ?
F4 P1 F2 79.5(7) . . ?
F5B P1 F2 53.2(9) . . ?
F3 P1 F1B 96.4(13) . . ?
F2B P1 F1B 105.6(14) . . ?
F4B P1 F1B 90.4(19) . . ?
F1 P1 F1B 103.7(15) . . ?
F3B P1 F1B 152.0(15) . . ?
F4 P1 F1B 91.4(13) . . ?
F5B P1 F1B 67.8(13) . . ?
F2 P1 F1B 81.3(15) . . ?
F3 P1 F6 104.4(8) . . ?
F2B P1 F6 94.7(11) . . ?
F4B P1 F6 92.3(13) . . ?
F1 P1 F6 95.3(9) . . ?
F3B P1 F6 158.6(12) . . ?
F4 P1 F6 84.1(8) . . ?
F5B P1 F6 79.1(10) . . ?
F2 P1 F6 88.5(10) . . ?
F1B P1 F6 11.3(13) . . ?
F3 P1 F5 83.0(7) . . ?
F2B P1 F5 79.4(10) . . ?
F4B P1 F5 85.5(11) . . ?
F1 P1 F5 81.7(7) . . ?
F3B P1 F5 27.9(8) . . ?
F4 P1 F5 88.8(7) . . ?
F5B P1 F5 108.1(10) . . ?
F2 P1 F5 93.4(7) . . ?
F1B P1 F5 174.6(15) . . ?
F6 P1 F5 172.2(7) . . ?
F3 P1 F6B 47.6(8) . . ?
F2B P1 F6B 80.9(12) . . ?
F4B P1 F6B 163.7(13) . . ?
F1 P1 F6B 55.2(10) . . ?
F3B P1 F6B 81.4(13) . . ?
F4 P1 F6B 140.4(8) . . ?
F5B P1 F6B 81.5(12) . . ?
F2 P1 F6B 134.5(10) . . ?
F1B P1 F6B 78.0(18) . . ?
F6 P1 F6B 78.5(12) . . ?
F5 P1 F6B 105.3(10) . . ?
C19 N2 C29 117.4(6) . . ?
C19 N2 Cu1 129.0(5) . . ?
C29 N2 Cu1 113.5(5) . . ?
C3 C2 C9 120.4(7) . . ?
C3 C2 C1 116.9(8) . . ?
C9 C2 C1 122.8(7) . . ?
C31 N3 C42 119.6(6) . . ?
C31 N3 Cu1 130.2(5) . . ?
C42 N3 Cu1 109.8(5) . . ?
C2 C3 C5 116.2(8) . . ?
C2 C3 C4 120.5(8) . . ?
C5 C3 C4 123.3(8) . . ?
C40 N4 C41 114.6(7) . . ?
C40 N4 Cu1 132.5(5) . . ?
C41 N4 Cu1 112.4(5) . . ?
C3 C5 C6 124.7(8) . . ?
C8 C6 C5 116.8(8) . . ?
C8 C6 C7 121.1(11) . . ?
C5 C6 C7 122.2(10) . . ?
C6 C8 C9 121.9(9) . . ?
C8 C9 C2 120.0(7) . . ?
C8 C9 C10 120.2(8) . . ?
C2 C9 C10 119.8(7) . . ?
C12 C11 C1 121.4(8) . . ?
C11 C12 C13 120.7(7) . . ?
C12 C13 C30 116.3(7) . . ?
C12 C13 C14 125.5(6) . . ?
C30 C13 C14 118.0(7) . . ?
C15 C14 C13 122.8(6) . . ?
C14 C15 C16 120.0(7) . . ?
C17 C16 C15 122.3(7) . . ?
C17 C16 C29 119.3(7) . . ?
C15 C16 C29 118.4(8) . . ?
C18 C17 C16 118.5(7) . . ?
C17 C18 C19 119.4(8) . . ?
N2 C19 C18 123.1(7) . . ?
N2 C19 C20 115.4(6) . . ?
C18 C19 C20 121.5(7) . . ?
C27 C20 C21 123.5(7) . . ?
C27 C20 C19 115.3(7) . . ?
C21 C20 C19 121.1(7) . . ?
C23 C21 C20 117.8(8) . . ?
C23 C21 C22 119.4(8) . . ?
C20 C21 C22 122.8(7) . . ?
C24 C23 C21 119.6(8) . . ?
C23 C24 C26 122.1(7) . . ?
C23 C24 C25 117.7(9) . . ?
C26 C24 C25 120.2(9) . . ?
C27 C26 C24 121.1(8) . . ?
C26 C27 C20 115.9(8) . . ?
C26 C27 C28 120.3(7) . . ?
C20 C27 C28 123.7(7) . . ?
N2 C29 C30 115.9(6) . . ?
N2 C29 C16 122.3(7) . . ?
C30 C29 C16 121.7(6) . . ?
N1 C30 C13 121.9(7) . . ?
N1 C30 C29 119.0(6) . . ?
C13 C30 C29 119.1(7) . . ?
N3 C31 C32 120.3(8) . . ?
C31 C32 C33 120.2(8) . . ?
C32 C33 C34 122.0(7) . . ?
C42 C34 C33 114.2(7) . . ?
C42 C34 C35 119.8(7) . . ?
C33 C34 C35 126.0(7) . . ?
C36 C35 C34 123.6(6) . . ?
C35 C36 C37 118.4(7) . . ?
C36 C37 C38 120.7(8) . . ?
C36 C37 C41 119.2(7) . . ?
C38 C37 C41 120.1(7) . . ?
C39 C38 C37 115.9(8) . . ?
C38 C39 C40 119.8(7) . . ?
N4 C40 C39 126.7(7) . . ?
N4 C41 C42 114.8(6) . . ?
N4 C41 C37 122.9(7) . . ?
C42 C41 C37 122.3(6) . . ?
C34 C42 N3 123.6(7) . . ?
C34 C42 C41 116.6(6) . . ?
N3 C42 C41 119.7(6) . . ?

_diffrn_measured_fraction_theta_max 0.865
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         2.501
_refine_diff_density_min         -0.757
_refine_diff_density_rms         0.118

####################################################################### 
# 
# 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_p21n
_database_code_depnum_ccdc_archive 'CCDC 1446914'
_audit_update_record             
;
2016-01-11 deposited with the CCDC.
2016-02-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
'(2,9-dimesityl-1,10-phenanthroline)(2,9-dimethyl-1,10-phenanthroline)copper(I) hexafluorophosphate'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H40 Cu F6 N4 P'
_chemical_formula_weight         833.31

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   13.3154(7)
_cell_length_b                   21.4250(11)
_cell_length_c                   13.5787(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.9985(7)
_cell_angle_gamma                90.00
_cell_volume                     3814.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    67098
_cell_measurement_theta_min      0.6905
_cell_measurement_theta_max      0.7465

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.271
_exptl_crystal_size_mid          0.131
_exptl_crystal_size_min          0.093
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1720
_exptl_absorpt_coefficient_mu    0.682
_exptl_absorpt_correction_type   'multi scan'
_exptl_absorpt_correction_T_min  1.80
_exptl_absorpt_correction_T_max  33.07
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex II'
_diffrn_measurement_method       '0.5 deg w/ exposures'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            66201
_diffrn_reflns_av_R_equivalents  0.0213
_diffrn_reflns_av_sigmaI/netI    0.0173
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.80
_diffrn_reflns_theta_max         33.07
_reflns_number_total             13753
_reflns_number_gt                12000
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0610P)²+3.1260P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         13753
_refine_ls_number_parameters     505
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0403
_refine_ls_wR_factor_ref         0.1166
_refine_ls_wR_factor_gt          0.1116
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.791471(12) 0.170330(7) 0.402385(12) 0.01298(5) Uani 1 1 d . . .
P1 P 1.26411(3) 0.431960(17) 0.37691(3) 0.01738(7) Uani 1 1 d . . .
F1 F 1.23629(9) 0.48919(5) 0.30173(8) 0.0339(2) Uani 1 1 d . . .
N1 N 0.65040(9) 0.20262(5) 0.40834(8) 0.01417(19) Uani 1 1 d . . .
C1 C 0.56333(10) 0.17092(6) 0.40587(10) 0.0155(2) Uani 1 1 d . . .
F2 F 1.20207(9) 0.46439(6) 0.45462(8) 0.0344(2) Uani 1 1 d . . .
N2 N 0.81992(10) 0.26650(5) 0.39088(9) 0.0162(2) Uani 1 1 d . . .
C2 C 0.56581(10) 0.10207(6) 0.39279(10) 0.0147(2) Uani 1 1 d . . .
F3 F 1.16376(9) 0.39606(6) 0.32572(9) 0.0362(3) Uani 1 1 d . . .
N3 N 0.90723(9) 0.14764(6) 0.52156(8) 0.0156(2) Uani 1 1 d . . .
C3 C 0.61146(10) 0.06498(6) 0.47384(10) 0.0151(2) Uani 1 1 d . . .
N4 N 0.86065(8) 0.10423(5) 0.33285(8) 0.01304(18) Uani 1 1 d . . .
F4 F 1.29354(8) 0.37484(5) 0.45342(8) 0.0294(2) Uani 1 1 d . . .
C4 C 0.65829(11) 0.09219(7) 0.57344(10) 0.0187(2) Uani 1 1 d . . .
H4A H 0.6850 0.0592 0.6182 0.028 Uiso 1 1 calc R . .
H4B H 0.6072 0.1147 0.6010 0.028 Uiso 1 1 calc R . .
H4C H 0.7124 0.1201 0.5647 0.028 Uiso 1 1 calc R . .
F5 F 1.32817(9) 0.40037(5) 0.30113(8) 0.0322(2) Uani 1 1 d . . .
C5 C 0.61297(10) 0.00038(7) 0.46090(11) 0.0176(2) Uani 1 1 d . . .
H5A H 0.6417 -0.0246 0.5145 0.021 Uiso 1 1 calc R . .
F6 F 1.36566(8) 0.46819(5) 0.42951(8) 0.0304(2) Uani 1 1 d . . .
C6 C 0.57282(11) -0.02789(7) 0.37020(12) 0.0200(3) Uani 1 1 d . . .
C7 C 0.58117(14) -0.09740(8) 0.35709(14) 0.0289(3) Uani 1 1 d . . .
H7A H 0.5497 -0.1088 0.2905 0.043 Uiso 1 1 calc R . .
H7B H 0.5474 -0.1185 0.4045 0.043 Uiso 1 1 calc R . .
H7C H 0.6518 -0.1092 0.3680 0.043 Uiso 1 1 calc R . .
C8 C 0.52629(11) 0.00984(8) 0.29151(11) 0.0215(3) Uani 1 1 d . . .
H8A H 0.4978 -0.0086 0.2311 0.026 Uiso 1 1 calc R . .
C9 C 0.52148(11) 0.07438(7) 0.30129(10) 0.0184(2) Uani 1 1 d . . .
C10 C 0.47203(13) 0.11229(9) 0.21217(12) 0.0264(3) Uani 1 1 d . . .
H10A H 0.4465 0.0848 0.1578 0.040 Uiso 1 1 calc R . .
H10B H 0.5215 0.1401 0.1923 0.040 Uiso 1 1 calc R . .
H10C H 0.4167 0.1361 0.2298 0.040 Uiso 1 1 calc R . .
C11 C 0.47150(11) 0.20152(8) 0.41683(11) 0.0212(3) Uani 1 1 d . . .
H11A H 0.4114 0.1788 0.4119 0.025 Uiso 1 1 calc R . .
C12 C 0.47094(12) 0.26461(8) 0.43465(11) 0.0240(3) Uani 1 1 d . . .
H12A H 0.4111 0.2845 0.4435 0.029 Uiso 1 1 calc R . .
C13 C 0.56175(12) 0.29874(7) 0.43932(10) 0.0209(3) Uani 1 1 d . . .
C14 C 0.56953(15) 0.36466(8) 0.45941(11) 0.0269(3) Uani 1 1 d . . .
H14A H 0.5127 0.3864 0.4722 0.032 Uiso 1 1 calc R . .
C15 C 0.65825(16) 0.39563(7) 0.46004(12) 0.0284(3) Uani 1 1 d . . .
H15A H 0.6620 0.4379 0.4757 0.034 Uiso 1 1 calc R . .
C16 C 0.74663(14) 0.36428(7) 0.43693(11) 0.0235(3) Uani 1 1 d . . .
C17 C 0.84000(16) 0.39426(7) 0.43104(12) 0.0293(4) Uani 1 1 d . . .
H17A H 0.8480 0.4366 0.4455 0.035 Uiso 1 1 calc R . .
C18 C 0.91875(15) 0.36077(7) 0.40398(12) 0.0274(3) Uani 1 1 d . . .
H18A H 0.9802 0.3804 0.3997 0.033 Uiso 1 1 calc R . .
C19 C 0.90616(12) 0.29612(7) 0.38254(11) 0.0202(3) Uani 1 1 d . . .
C20 C 0.98650(12) 0.25793(7) 0.34794(11) 0.0208(3) Uani 1 1 d . . .
C21 C 1.07968(12) 0.24700(8) 0.41172(12) 0.0252(3) Uani 1 1 d . . .
C22 C 1.10323(14) 0.27521(10) 0.51523(13) 0.0317(4) Uani 1 1 d . . .
H22A H 1.1702 0.2626 0.5471 0.048 Uiso 1 1 calc R . .
H22B H 1.0540 0.2610 0.5541 0.048 Uiso 1 1 calc R . .
H22C H 1.1005 0.3199 0.5102 0.048 Uiso 1 1 calc R . .
C23 C 1.15146(13) 0.20855(10) 0.37899(14) 0.0311(4) Uani 1 1 d . . .
H23A H 1.2129 0.2007 0.4214 0.037 Uiso 1 1 calc R . .
C24 C 1.13356(14) 0.18145(9) 0.28414(14) 0.0304(4) Uani 1 1 d . . .
C25 C 1.21179(16) 0.13996(12) 0.24947(18) 0.0429(5) Uani 1 1 d . . .
H25A H 1.1865 0.1258 0.1827 0.064 Uiso 1 1 calc R . .
H25B H 1.2250 0.1047 0.2934 0.064 Uiso 1 1 calc R . .
H25C H 1.2738 0.1630 0.2502 0.064 Uiso 1 1 calc R . .
C26 C 1.04169(13) 0.19356(8) 0.22180(12) 0.0266(3) Uani 1 1 d . . .
H26A H 1.0296 0.1761 0.1581 0.032 Uiso 1 1 calc R . .
C27 C 0.96693(12) 0.23104(7) 0.25159(11) 0.0218(3) Uani 1 1 d . . .
C28 C 0.86818(14) 0.24136(8) 0.17996(12) 0.0265(3) Uani 1 1 d . . .
H28A H 0.8702 0.2193 0.1188 0.040 Uiso 1 1 calc R . .
H28B H 0.8592 0.2852 0.1662 0.040 Uiso 1 1 calc R . .
H28C H 0.8123 0.2262 0.2094 0.040 Uiso 1 1 calc R . .
C29 C 0.74129(12) 0.29966(6) 0.41678(10) 0.0177(2) Uani 1 1 d . . .
C30 C 0.64898(11) 0.26596(6) 0.42206(10) 0.0166(2) Uani 1 1 d . . .
C31 C 0.92731(12) 0.16919(7) 0.61513(11) 0.0213(3) Uani 1 1 d . . .
C32 C 0.85296(14) 0.21393(8) 0.64800(11) 0.0256(3) Uani 1 1 d . . .
H32A H 0.7972 0.2208 0.5940 0.038 Uiso 1 1 calc R . .
H32B H 0.8865 0.2529 0.6668 0.038 Uiso 1 1 calc R . .
H32C H 0.8276 0.1968 0.7042 0.038 Uiso 1 1 calc R . .
C33 C 1.01669(14) 0.15129(10) 0.68111(12) 0.0319(4) Uani 1 1 d . . .
H33A H 1.0285 0.1662 0.7465 0.038 Uiso 1 1 calc R . .
C34 C 1.08555(13) 0.11245(11) 0.64973(13) 0.0347(4) Uani 1 1 d . . .
H34A H 1.1444 0.1009 0.6933 0.042 Uiso 1 1 calc R . .
C35 C 1.06707(12) 0.08985(9) 0.55059(13) 0.0273(3) Uani 1 1 d . . .
C36 C 1.13481(13) 0.04867(11) 0.51088(16) 0.0360(4) Uani 1 1 d . . .
H36A H 1.1947 0.0357 0.5515 0.043 Uiso 1 1 calc R . .
C37 C 1.11316(13) 0.02837(10) 0.41521(16) 0.0342(4) Uani 1 1 d . . .
H37A H 1.1590 0.0023 0.3907 0.041 Uiso 1 1 calc R . .
C38 C 1.02046(12) 0.04640(8) 0.35097(13) 0.0241(3) Uani 1 1 d . . .
C39 C 0.99356(14) 0.02607(8) 0.25101(14) 0.0284(3) Uani 1 1 d . . .
H39A H 1.0377 0.0009 0.2226 0.034 Uiso 1 1 calc R . .
C40 C 0.90171(13) 0.04381(7) 0.19624(12) 0.0245(3) Uani 1 1 d . . .
H40A H 0.8833 0.0307 0.1303 0.029 Uiso 1 1 calc R . .
C41 C 0.83481(11) 0.08213(6) 0.23984(10) 0.0166(2) Uani 1 1 d . . .
C42 C 0.73160(12) 0.09785(8) 0.18313(11) 0.0218(3) Uani 1 1 d . . .
H42A H 0.6965 0.1240 0.2235 0.033 Uiso 1 1 calc R . .
H42B H 0.6934 0.0602 0.1666 0.033 Uiso 1 1 calc R . .
H42C H 0.7385 0.1196 0.1228 0.033 Uiso 1 1 calc R . .
C43 C 0.95155(10) 0.08619(7) 0.38807(10) 0.0164(2) Uani 1 1 d . . .
C44 C 0.97588(10) 0.10883(7) 0.48935(10) 0.0178(2) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N4 2.0119(11) . ?
Cu1 N1 2.0165(11) . ?
Cu1 N3 2.0892(12) . ?
Cu1 N2 2.1058(12) . ?
P1 F3 1.5930(12) . ?
P1 F5 1.5966(10) . ?
P1 F1 1.5974(11) . ?
P1 F2 1.6067(11) . ?
P1 F4 1.6091(10) . ?
P1 F6 1.6143(11) . ?
N1 C1 1.3391(18) . ?
N1 C30 1.3704(17) . ?
C1 C11 1.4179(19) . ?
C1 C2 1.4867(19) . ?
N2 C19 1.3340(19) . ?
N2 C29 1.3610(18) . ?
C2 C3 1.4071(18) . ?
C2 C9 1.4106(19) . ?
N3 C31 1.3346(18) . ?
N3 C44 1.3627(18) . ?
C3 C5 1.3958(19) . ?
C3 C4 1.5050(19) . ?
N4 C41 1.3368(17) . ?
N4 C43 1.3644(17) . ?
C5 C6 1.393(2) . ?
C6 C8 1.396(2) . ?
C6 C7 1.506(2) . ?
C8 C9 1.392(2) . ?
C9 C10 1.510(2) . ?
C11 C12 1.373(2) . ?
C12 C13 1.405(3) . ?
C13 C30 1.4113(19) . ?
C13 C14 1.439(2) . ?
C14 C15 1.354(3) . ?
C15 C16 1.436(2) . ?
C16 C29 1.4108(19) . ?
C16 C17 1.414(3) . ?
C17 C18 1.372(3) . ?
C18 C19 1.419(2) . ?
C19 C20 1.486(2) . ?
C20 C21 1.404(2) . ?
C20 C27 1.412(2) . ?
C21 C23 1.392(3) . ?
C21 C22 1.512(2) . ?
C23 C24 1.395(3) . ?
C24 C26 1.386(3) . ?
C24 C25 1.506(3) . ?
C26 C27 1.392(2) . ?
C27 C28 1.510(2) . ?
C29 C30 1.438(2) . ?
C31 C33 1.413(2) . ?
C31 C32 1.500(2) . ?
C33 C34 1.360(3) . ?
C34 C35 1.411(3) . ?
C35 C44 1.407(2) . ?
C35 C36 1.432(3) . ?
C36 C37 1.353(3) . ?
C37 C38 1.435(2) . ?
C38 C43 1.4082(19) . ?
C38 C39 1.411(2) . ?
C39 C40 1.370(3) . ?
C40 C41 1.4145(19) . ?
C41 C42 1.493(2) . ?
C43 C44 1.441(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Cu1 N1 139.99(5) . . ?
N4 Cu1 N3 82.15(5) . . ?
N1 Cu1 N3 128.02(5) . . ?
N4 Cu1 N2 123.44(5) . . ?
N1 Cu1 N2 81.26(5) . . ?
N3 Cu1 N2 99.62(5) . . ?
F3 P1 F5 90.89(7) . . ?
F3 P1 F1 90.46(6) . . ?
F5 P1 F1 90.24(7) . . ?
F3 P1 F2 90.43(7) . . ?
F5 P1 F2 178.67(7) . . ?
F1 P1 F2 89.95(6) . . ?
F3 P1 F4 90.36(6) . . ?
F5 P1 F4 89.79(6) . . ?
F1 P1 F4 179.18(7) . . ?
F2 P1 F4 90.01(6) . . ?
F3 P1 F6 179.61(7) . . ?
F5 P1 F6 89.36(6) . . ?
F1 P1 F6 89.83(6) . . ?
F2 P1 F6 89.32(6) . . ?
F4 P1 F6 89.35(6) . . ?
C1 N1 C30 118.26(12) . . ?
C1 N1 Cu1 129.30(9) . . ?
C30 N1 Cu1 112.34(9) . . ?
N1 C1 C11 121.43(13) . . ?
N1 C1 C2 117.98(11) . . ?
C11 C1 C2 120.59(13) . . ?
C19 N2 C29 119.07(12) . . ?
C19 N2 Cu1 129.82(10) . . ?
C29 N2 Cu1 109.58(9) . . ?
C3 C2 C9 120.62(13) . . ?
C3 C2 C1 118.85(12) . . ?
C9 C2 C1 120.52(12) . . ?
C31 N3 C44 118.82(13) . . ?
C31 N3 Cu1 130.98(11) . . ?
C44 N3 Cu1 109.83(9) . . ?
C5 C3 C2 118.38(13) . . ?
C5 C3 C4 118.98(12) . . ?
C2 C3 C4 122.64(12) . . ?
C41 N4 C43 118.50(11) . . ?
C41 N4 Cu1 128.98(9) . . ?
C43 N4 Cu1 112.10(9) . . ?
C6 C5 C3 122.05(13) . . ?
C5 C6 C8 118.43(14) . . ?
C5 C6 C7 120.62(14) . . ?
C8 C6 C7 120.94(15) . . ?
C9 C8 C6 121.60(14) . . ?
C8 C9 C2 118.86(13) . . ?
C8 C9 C10 118.61(14) . . ?
C2 C9 C10 122.49(14) . . ?
C12 C11 C1 120.32(15) . . ?
C11 C12 C13 119.28(13) . . ?
C12 C13 C30 117.41(13) . . ?
C12 C13 C14 123.54(14) . . ?
C30 C13 C14 119.05(15) . . ?
C15 C14 C13 121.09(14) . . ?
C14 C15 C16 121.11(14) . . ?
C29 C16 C17 116.75(15) . . ?
C29 C16 C15 119.06(16) . . ?
C17 C16 C15 124.19(14) . . ?
C18 C17 C16 119.86(14) . . ?
C17 C18 C19 119.78(16) . . ?
N2 C19 C18 121.30(15) . . ?
N2 C19 C20 116.26(12) . . ?
C18 C19 C20 122.43(14) . . ?
C21 C20 C27 120.31(15) . . ?
C21 C20 C19 120.29(13) . . ?
C27 C20 C19 119.37(14) . . ?
C23 C21 C20 118.95(15) . . ?
C23 C21 C22 119.36(16) . . ?
C20 C21 C22 121.68(16) . . ?
C21 C23 C24 121.63(17) . . ?
C26 C24 C23 118.50(17) . . ?
C26 C24 C25 120.32(17) . . ?
C23 C24 C25 121.18(19) . . ?
C24 C26 C27 122.03(15) . . ?
C26 C27 C20 118.57(15) . . ?
C26 C27 C28 118.94(14) . . ?
C20 C27 C28 122.49(15) . . ?
N2 C29 C16 123.18(14) . . ?
N2 C29 C30 116.96(12) . . ?
C16 C29 C30 119.85(13) . . ?
N1 C30 C13 123.12(14) . . ?
N1 C30 C29 117.28(12) . . ?
C13 C30 C29 119.59(13) . . ?
N3 C31 C33 121.14(15) . . ?
N3 C31 C32 118.08(14) . . ?
C33 C31 C32 120.76(14) . . ?
C34 C33 C31 120.45(16) . . ?
C33 C34 C35 119.56(15) . . ?
C44 C35 C34 117.00(16) . . ?
C44 C35 C36 119.39(16) . . ?
C34 C35 C36 123.61(16) . . ?
C37 C36 C35 121.09(15) . . ?
C36 C37 C38 120.96(16) . . ?
C43 C38 C39 117.30(14) . . ?
C43 C38 C37 119.38(16) . . ?
C39 C38 C37 123.32(15) . . ?
C40 C39 C38 119.34(14) . . ?
C39 C40 C41 120.09(14) . . ?
N4 C41 C40 121.57(13) . . ?
N4 C41 C42 118.06(12) . . ?
C40 C41 C42 120.36(13) . . ?
N4 C43 C38 123.08(13) . . ?
N4 C43 C44 117.39(12) . . ?
C38 C43 C44 119.52(13) . . ?
N3 C44 C35 123.01(14) . . ?
N3 C44 C43 117.35(12) . . ?
C35 C44 C43 119.63(14) . . ?

_diffrn_measured_fraction_theta_max 0.951
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.265
_refine_diff_density_min         -0.587
_refine_diff_density_rms         0.081

####################################################################### 
# 
# 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_p21c
_database_code_depnum_ccdc_archive 'CCDC 1446915'
_audit_update_record             
;
2016-01-11 deposited with the CCDC.
2016-02-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
'(2,9-dimesityl-1,10-phenanthroline)(2,9-dimethyl-5,6-dihydro-1,10-phenanthroline-5,6-epoxide)copper(I) hexafluorophosphate'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C47 H46 Cu F6 N4 O2 P'
_chemical_formula_weight         907.4

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   12.2119(7)
_cell_length_b                   19.4616(10)
_cell_length_c                   18.3772(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.9720(10)
_cell_angle_gamma                90.00
_cell_volume                     4199.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    60674
_cell_measurement_theta_min      1.56
_cell_measurement_theta_max      30.56

_exptl_crystal_description       Block
_exptl_crystal_colour            Red
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.194
_exptl_crystal_size_min          0.063
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1880
_exptl_absorpt_coefficient_mu    0.630
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6982
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex II'
_diffrn_measurement_method       '0.5 Deg w/ exposures'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            59741
_diffrn_reflns_av_R_equivalents  0.0208
_diffrn_reflns_av_sigmaI/netI    0.0176
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.56
_diffrn_reflns_theta_max         30.56
_reflns_number_total             12144
_reflns_number_gt                10521
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0446P)²+2.8080P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12144
_refine_ls_number_parameters     560
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0344
_refine_ls_wR_factor_ref         0.0903
_refine_ls_wR_factor_gt          0.0860
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.406631(13) 0.319382(8) 0.054364(9) 0.01260(5) Uani 1 1 d . . .
N1 N 0.32597(9) 0.37802(6) -0.04124(6) 0.0126(2) Uani 1 1 d . . .
N4 N 0.43750(9) 0.35780(6) 0.16079(6) 0.0128(2) Uani 1 1 d . . .
N2 N 0.49619(9) 0.28536(6) -0.01660(6) 0.0130(2) Uani 1 1 d . . .
N3 N 0.27568(9) 0.27086(6) 0.08653(6) 0.0129(2) Uani 1 1 d . . .
C11 C 0.45072(11) 0.30784(7) -0.08934(7) 0.0135(2) Uani 1 1 d . . .
C6 C 0.43870(13) 0.31270(8) -0.22501(8) 0.0198(3) Uani 1 1 d . . .
H6 H 0.4653 0.2984 -0.2653 0.024 Uiso 1 1 calc R . .
C22 C 0.64328(11) 0.22516(7) 0.07755(8) 0.0152(2) Uani 1 1 d . . .
C41 C 0.35301(11) 0.34382(7) 0.19355(7) 0.0132(2) Uani 1 1 d . . .
C13 C 0.20962(11) 0.44707(7) 0.01740(7) 0.0137(2) Uani 1 1 d . . .
C12 C 0.35918(11) 0.35690(7) -0.10255(7) 0.0132(2) Uani 1 1 d . . .
C20 C 0.10833(11) 0.42410(7) 0.03107(8) 0.0156(2) Uani 1 1 d . . .
C15 C 0.38989(12) 0.51951(8) 0.05366(8) 0.0193(3) Uani 1 1 d . . .
H15A H 0.4375 0.4820 0.0472 0.029 Uiso 1 1 calc R . .
H15B H 0.4303 0.5474 0.0956 0.029 Uiso 1 1 calc R . .
H15C H 0.3698 0.5469 0.0084 0.029 Uiso 1 1 calc R . .
C34 C 0.17111(12) 0.28021(8) 0.18011(8) 0.0175(3) Uani 1 1 d . . .
C42 C 0.26353(11) 0.29618(7) 0.15229(7) 0.0130(2) Uani 1 1 d . . .
C16 C 0.25507(12) 0.51052(7) 0.13444(8) 0.0160(2) Uani 1 1 d . . .
H16 H 0.3038 0.5396 0.1688 0.019 Uiso 1 1 calc R . .
C14 C 0.28311(11) 0.49160(7) 0.06897(7) 0.0141(2) Uani 1 1 d . . .
C31 C 0.19560(11) 0.22796(7) 0.04571(7) 0.0165(2) Uani 1 1 d . . .
C1 C 0.24135(11) 0.42380(7) -0.05143(7) 0.0140(2) Uani 1 1 d . . .
C4 C 0.30900(12) 0.38170(7) -0.17642(7) 0.0165(3) Uani 1 1 d . . .
C17 C 0.15568(12) 0.48720(7) 0.15032(8) 0.0168(3) Uani 1 1 d . . .
C10 C 0.58478(11) 0.24188(7) -0.00310(8) 0.0154(2) Uani 1 1 d . . .
C3 C 0.21867(13) 0.42886(7) -0.18593(8) 0.0192(3) Uani 1 1 d . . .
H3 H 0.1819 0.4457 -0.2338 0.023 Uiso 1 1 calc R . .
C21 C 0.02583(12) 0.37821(8) -0.02412(8) 0.0212(3) Uani 1 1 d . . .
H21A H -0.0288 0.4060 -0.0595 0.032 Uiso 1 1 calc R . .
H21B H -0.0130 0.3492 0.0030 0.032 Uiso 1 1 calc R . .
H21C H 0.0668 0.3503 -0.0509 0.032 Uiso 1 1 calc R . .
C38 C 0.43254(13) 0.42039(8) 0.29651(8) 0.0216(3) Uani 1 1 d . . .
H38 H 0.4302 0.4425 0.3409 0.026 Uiso 1 1 calc R . .
C18 C 0.12727(14) 0.50889(8) 0.22163(8) 0.0230(3) Uani 1 1 d . . .
H18A H 0.1961 0.5125 0.2622 0.035 Uiso 1 1 calc R . .
H18B H 0.0780 0.4753 0.2345 0.035 Uiso 1 1 calc R . .
H18C H 0.0896 0.5527 0.2138 0.035 Uiso 1 1 calc R . .
C2 C 0.18532(12) 0.44985(7) -0.12388(8) 0.0189(3) Uani 1 1 d . . .
H2 H 0.1260 0.4811 -0.1296 0.023 Uiso 1 1 calc R . .
C40 C 0.52137(11) 0.40093(7) 0.19644(7) 0.0156(2) Uani 1 1 d . . .
C5 C 0.35187(13) 0.35844(8) -0.23743(7) 0.0193(3) Uani 1 1 d . . .
H5 H 0.3196 0.3750 -0.2861 0.023 Uiso 1 1 calc R . .
C35 C 0.16436(13) 0.30825(8) 0.25354(8) 0.0210(3) Uani 1 1 d . . .
H35 H 0.0882 0.3143 0.2605 0.025 Uiso 1 1 calc R . .
C25 C 0.79630(12) 0.25007(7) 0.18920(8) 0.0182(3) Uani 1 1 d . . .
H25 H 0.8607 0.2754 0.2131 0.022 Uiso 1 1 calc R . .
C29 C 0.60251(12) 0.17435(7) 0.11727(8) 0.0171(3) Uani 1 1 d . . .
C32 C 0.10127(13) 0.20886(9) 0.07059(9) 0.0232(3) Uani 1 1 d . . .
H32 H 0.0477 0.1782 0.0425 0.028 Uiso 1 1 calc R . .
C37 C 0.34780(12) 0.37367(7) 0.26170(7) 0.0171(3) Uani 1 1 d . . .
C19 C 0.08374(12) 0.44420(7) 0.09781(8) 0.0175(3) Uani 1 1 d . . .
H19 H 0.0173 0.4284 0.1075 0.021 Uiso 1 1 calc R . .
C9 C 0.62683(13) 0.21622(8) -0.06217(8) 0.0210(3) Uani 1 1 d . . .
H9 H 0.6865 0.1848 -0.0515 0.025 Uiso 1 1 calc R . .
C28 C 0.66064(12) 0.16266(7) 0.19327(8) 0.0190(3) Uani 1 1 d . . .
H28 H 0.6346 0.1284 0.2197 0.023 Uiso 1 1 calc R . .
C24 C 0.79171(13) 0.31513(8) 0.07088(9) 0.0229(3) Uani 1 1 d . . .
H24A H 0.8308 0.2922 0.0391 0.034 Uiso 1 1 calc R . .
H24B H 0.8442 0.3440 0.1064 0.034 Uiso 1 1 calc R . .
H24C H 0.7313 0.3427 0.0402 0.034 Uiso 1 1 calc R . .
C7 C 0.49045(12) 0.28594(7) -0.15055(8) 0.0166(3) Uani 1 1 d . . .
C23 C 0.74259(11) 0.26236(7) 0.11327(8) 0.0164(2) Uani 1 1 d . . .
C39 C 0.52007(13) 0.43335(8) 0.26427(8) 0.0211(3) Uani 1 1 d . . .
H39 H 0.5781 0.4636 0.2876 0.025 Uiso 1 1 calc R . .
C33 C 0.08870(12) 0.23609(9) 0.13749(8) 0.0233(3) Uani 1 1 d . . .
H33 H 0.0253 0.2249 0.1538 0.028 Uiso 1 1 calc R . .
C8 C 0.57974(13) 0.23756(8) -0.13532(8) 0.0209(3) Uani 1 1 d . . .
H8 H 0.6065 0.2203 -0.1744 0.025 Uiso 1 1 calc R . .
C26 C 0.75623(12) 0.20069(7) 0.23052(8) 0.0187(3) Uani 1 1 d . . .
C30 C 0.49847(13) 0.13206(8) 0.08054(9) 0.0231(3) Uani 1 1 d . . .
H30A H 0.4318 0.1547 0.0868 0.035 Uiso 1 1 calc R . .
H30B H 0.5053 0.0875 0.1039 0.035 Uiso 1 1 calc R . .
H30C H 0.4920 0.1270 0.0276 0.035 Uiso 1 1 calc R . .
C43 C 0.81600(14) 0.18937(8) 0.31331(9) 0.0253(3) Uani 1 1 d . . .
H43A H 0.8942 0.1776 0.3189 0.038 Uiso 1 1 calc R . .
H43B H 0.7794 0.1526 0.3325 0.038 Uiso 1 1 calc R . .
H43C H 0.8123 0.2307 0.3411 0.038 Uiso 1 1 calc R . .
C44 C 0.61661(12) 0.41268(8) 0.16122(8) 0.0199(3) Uani 1 1 d . . .
H44A H 0.6855 0.3932 0.1929 0.030 Uiso 1 1 calc R . .
H44B H 0.6268 0.4611 0.1558 0.030 Uiso 1 1 calc R . .
H44C H 0.5986 0.3912 0.1123 0.030 Uiso 1 1 calc R . .
C1A C 0.20910(13) 0.20400(8) -0.02872(8) 0.0216(3) Uani 1 1 d . . .
H1AA H 0.1771 0.2375 -0.0670 0.032 Uiso 1 1 calc R . .
H1AB H 0.1703 0.1610 -0.0420 0.032 Uiso 1 1 calc R . .
H1AC H 0.2886 0.1982 -0.0249 0.032 Uiso 1 1 calc R . .
O1 O 0.25363(10) 0.28459(6) 0.31820(6) 0.0239(2) Uani 1 1 d . . .
C45 C 0.25480(13) 0.35539(8) 0.29526(8) 0.0207(3) Uani 1 1 d . . .
H45 H 0.2332 0.3900 0.3275 0.025 Uiso 1 1 calc R . .
P1 P -0.07971(3) 0.09529(2) -0.15202(2) 0.01911(8) Uani 1 1 d . . .
F2 F -0.03931(8) 0.17356(5) -0.15224(6) 0.0265(2) Uani 1 1 d . . .
F1 F -0.05935(9) 0.09850(5) -0.06228(5) 0.0313(2) Uani 1 1 d . . .
F5 F -0.09940(8) 0.09175(5) -0.24228(5) 0.0281(2) Uani 1 1 d . . .
F3 F 0.04991(8) 0.07106(5) -0.13940(5) 0.0267(2) Uani 1 1 d . . .
F4 F -0.11895(10) 0.01662(6) -0.15273(6) 0.0371(3) Uani 1 1 d . . .
F6 F -0.20875(8) 0.12032(6) -0.16457(6) 0.0379(3) Uani 1 1 d . . .
O48 O 0.30838(11) 0.50432(7) 0.40875(8) 0.0369(3) Uani 1 1 d . . .
C46 C 0.15579(14) 0.57826(8) 0.41376(9) 0.0261(3) Uani 1 1 d . . .
H46A H 0.1722 0.6005 0.3713 0.039 Uiso 1 1 calc R . .
H46B H 0.1583 0.6114 0.4528 0.039 Uiso 1 1 calc R . .
H46C H 0.0813 0.5580 0.3980 0.039 Uiso 1 1 calc R . .
C47 C 0.24225(14) 0.52352(9) 0.44341(9) 0.0269(3) Uani 1 1 d . . .
C49 C 0.2411(2) 0.49156(12) 0.51779(11) 0.0464(5) Uani 1 1 d . . .
H49A H 0.2886 0.4514 0.5266 0.070 Uiso 1 1 calc R . .
H49B H 0.1646 0.4788 0.5163 0.070 Uiso 1 1 calc R . .
H49C H 0.2693 0.5241 0.5579 0.070 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N2 2.0298(11) . ?
Cu1 N4 2.0299(11) . ?
Cu1 N3 2.0781(11) . ?
Cu1 N1 2.0992(11) . ?
N1 C1 1.3380(17) . ?
N1 C12 1.3618(16) . ?
N4 C40 1.3468(17) . ?
N4 C41 1.3576(17) . ?
N2 C10 1.3417(17) . ?
N2 C11 1.3705(16) . ?
N3 C31 1.3464(17) . ?
N3 C42 1.3504(16) . ?
C11 C7 1.4082(18) . ?
C11 C12 1.4391(19) . ?
C6 C5 1.355(2) . ?
C6 C7 1.438(2) . ?
C22 C29 1.3995(19) . ?
C22 C23 1.4098(19) . ?
C22 C10 1.4934(19) . ?
C41 C37 1.3978(18) . ?
C41 C42 1.4741(18) . ?
C13 C20 1.4014(18) . ?
C13 C14 1.4095(18) . ?
C13 C1 1.4917(18) . ?
C12 C4 1.4119(18) . ?
C20 C19 1.3965(19) . ?
C20 C21 1.5096(19) . ?
C15 C14 1.5088(18) . ?
C34 C33 1.389(2) . ?
C34 C42 1.3961(18) . ?
C34 C35 1.4788(19) . ?
C16 C14 1.3883(18) . ?
C16 C17 1.3996(19) . ?
C31 C32 1.4015(19) . ?
C31 C1A 1.4964(19) . ?
C1 C2 1.4130(18) . ?
C4 C3 1.408(2) . ?
C4 C5 1.4348(19) . ?
C17 C19 1.392(2) . ?
C17 C18 1.5055(19) . ?
C10 C9 1.4136(19) . ?
C3 C2 1.374(2) . ?
C38 C39 1.380(2) . ?
C38 C37 1.394(2) . ?
C40 C39 1.4011(19) . ?
C40 C44 1.496(2) . ?
C35 O1 1.4489(18) . ?
C35 C45 1.478(2) . ?
C25 C23 1.3895(19) . ?
C25 C26 1.394(2) . ?
C29 C28 1.400(2) . ?
C29 C30 1.508(2) . ?
C32 C33 1.386(2) . ?
C37 C45 1.477(2) . ?
C9 C8 1.373(2) . ?
C28 C26 1.393(2) . ?
C24 C23 1.5095(19) . ?
C7 C8 1.409(2) . ?
C26 C43 1.512(2) . ?
O1 C45 1.4421(19) . ?
P1 F1 1.5999(10) . ?
P1 F2 1.6014(10) . ?
P1 F4 1.6033(11) . ?
P1 F6 1.6042(11) . ?
P1 F3 1.6061(10) . ?
P1 F5 1.6107(10) . ?
O48 C47 1.2168(19) . ?
C46 C47 1.493(2) . ?
C47 C49 1.505(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Cu1 N4 138.51(4) . . ?
N2 Cu1 N3 128.86(4) . . ?
N4 Cu1 N3 81.18(4) . . ?
N2 Cu1 N1 81.45(4) . . ?
N4 Cu1 N1 121.74(4) . . ?
N3 Cu1 N1 105.34(4) . . ?
C1 N1 C12 118.65(11) . . ?
C1 N1 Cu1 130.22(9) . . ?
C12 N1 Cu1 110.51(9) . . ?
C40 N4 C41 118.57(11) . . ?
C40 N4 Cu1 127.81(9) . . ?
C41 N4 Cu1 113.03(9) . . ?
C10 N2 C11 118.12(11) . . ?
C10 N2 Cu1 129.54(9) . . ?
C11 N2 Cu1 112.16(9) . . ?
C31 N3 C42 118.89(11) . . ?
C31 N3 Cu1 128.40(9) . . ?
C42 N3 Cu1 111.80(9) . . ?
N2 C11 C7 123.12(12) . . ?
N2 C11 C12 117.64(11) . . ?
C7 C11 C12 119.24(12) . . ?
C5 C6 C7 121.12(13) . . ?
C29 C22 C23 120.25(12) . . ?
C29 C22 C10 122.00(12) . . ?
C23 C22 C10 117.75(12) . . ?
N4 C41 C37 122.79(12) . . ?
N4 C41 C42 116.37(11) . . ?
C37 C41 C42 120.82(12) . . ?
C20 C13 C14 120.38(12) . . ?
C20 C13 C1 120.22(12) . . ?
C14 C13 C1 119.40(12) . . ?
N1 C12 C4 122.90(12) . . ?
N1 C12 C11 117.06(11) . . ?
C4 C12 C11 120.03(12) . . ?
C19 C20 C13 118.81(12) . . ?
C19 C20 C21 119.39(12) . . ?
C13 C20 C21 121.80(12) . . ?
C33 C34 C42 117.67(13) . . ?
C33 C34 C35 121.93(13) . . ?
C42 C34 C35 120.38(13) . . ?
N3 C42 C34 123.06(12) . . ?
N3 C42 C41 116.19(11) . . ?
C34 C42 C41 120.74(12) . . ?
C14 C16 C17 121.97(13) . . ?
C16 C14 C13 118.85(12) . . ?
C16 C14 C15 119.88(12) . . ?
C13 C14 C15 121.27(12) . . ?
N3 C31 C32 121.26(13) . . ?
N3 C31 C1A 117.18(12) . . ?
C32 C31 C1A 121.51(13) . . ?
N1 C1 C2 121.74(12) . . ?
N1 C1 C13 117.02(11) . . ?
C2 C1 C13 121.24(12) . . ?
C3 C4 C12 117.38(12) . . ?
C3 C4 C5 123.39(13) . . ?
C12 C4 C5 119.23(13) . . ?
C19 C17 C16 117.95(12) . . ?
C19 C17 C18 121.30(13) . . ?
C16 C17 C18 120.75(13) . . ?
N2 C10 C9 121.71(13) . . ?
N2 C10 C22 117.52(11) . . ?
C9 C10 C22 120.63(12) . . ?
C2 C3 C4 119.45(12) . . ?
C39 C38 C37 119.15(13) . . ?
C3 C2 C1 119.86(13) . . ?
N4 C40 C39 121.34(13) . . ?
N4 C40 C44 117.55(12) . . ?
C39 C40 C44 121.11(13) . . ?
C6 C5 C4 120.84(13) . . ?
O1 C35 C45 59.04(9) . . ?
O1 C35 C34 114.38(12) . . ?
C45 C35 C34 118.77(12) . . ?
C23 C25 C26 121.74(13) . . ?
C22 C29 C28 118.66(13) . . ?
C22 C29 C30 121.93(13) . . ?
C28 C29 C30 119.41(13) . . ?
C33 C32 C31 119.33(14) . . ?
C38 C37 C41 118.11(13) . . ?
C38 C37 C45 121.64(12) . . ?
C41 C37 C45 120.24(13) . . ?
C17 C19 C20 122.01(13) . . ?
C8 C9 C10 120.14(13) . . ?
C26 C28 C29 122.02(13) . . ?
C11 C7 C8 117.47(13) . . ?
C11 C7 C6 119.53(13) . . ?
C8 C7 C6 122.99(13) . . ?
C25 C23 C22 119.15(13) . . ?
C25 C23 C24 119.37(13) . . ?
C22 C23 C24 121.47(13) . . ?
C38 C39 C40 119.95(13) . . ?
C32 C33 C34 119.78(13) . . ?
C9 C8 C7 119.30(13) . . ?
C28 C26 C25 118.10(13) . . ?
C28 C26 C43 121.64(13) . . ?
C25 C26 C43 120.26(13) . . ?
C45 O1 C35 61.47(10) . . ?
O1 C45 C37 115.01(12) . . ?
O1 C45 C35 59.49(10) . . ?
C37 C45 C35 118.93(12) . . ?
F1 P1 F2 90.28(5) . . ?
F1 P1 F4 90.40(5) . . ?
F2 P1 F4 179.06(6) . . ?
F1 P1 F6 90.24(6) . . ?
F2 P1 F6 90.11(6) . . ?
F4 P1 F6 90.53(7) . . ?
F1 P1 F3 89.72(6) . . ?
F2 P1 F3 89.29(5) . . ?
F4 P1 F3 90.07(6) . . ?
F6 P1 F3 179.40(6) . . ?
F1 P1 F5 179.59(7) . . ?
F2 P1 F5 89.82(6) . . ?
F4 P1 F5 89.49(6) . . ?
F6 P1 F5 90.15(6) . . ?
F3 P1 F5 89.89(5) . . ?
O48 C47 C46 122.17(17) . . ?
O48 C47 C49 121.46(17) . . ?
C46 C47 C49 116.35(14) . . ?

_diffrn_measured_fraction_theta_max 0.943
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.884
_refine_diff_density_min         -0.385
_refine_diff_density_rms         0.062


