# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# 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_Bis(1,1-bis(2-pyridyl)ethane)copper(II)
_database_code_depnum_ccdc_archive 'CCDC 1457921'
_audit_update_record             
;
2016-03-04 deposited with the CCDC.
2016-08-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 Bis(1,1-bis(2-pyridyl)ethane)copper(II) 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H24 Cu N4, 2(F6 P)'
_chemical_formula_sum            'C24 H24 Cu F12 N4 P2'
_chemical_formula_weight         721.96

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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  '
_space_group_name_Hall           '-P 2yn'

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                   8.6354(9)
_cell_length_b                   13.1366(13)
_cell_length_c                   12.4095(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.847(6)
_cell_angle_gamma                90.00
_cell_volume                     1397.7(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9873
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      29.24

_exptl_crystal_description       block
_exptl_crystal_colour            Pink
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             726
_exptl_absorpt_coefficient_mu    1.001
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.890
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_process_details   'Bruker APEX2 software package'


_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_wavelength     0.71073
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            95009
_diffrn_reflns_av_R_equivalents  0.1135
_diffrn_reflns_av_sigmaI/netI    0.0419
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.27
_diffrn_reflns_theta_max         30.85
_reflns_number_total             4400
_reflns_number_gt                3167
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0627P)²+0.9975P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4400
_refine_ls_number_parameters     197
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0473
_refine_ls_wR_factor_ref         0.1419
_refine_ls_wR_factor_gt          0.1349
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_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
Cu Cu 0.0000 1.0000 0.5000 0.03158(13) Uani 1 2 d S . .
P P 0.29544(9) 0.41130(6) 0.67110(6) 0.0499(2) Uani 1 1 d . . .
N1 N 0.0735(2) 0.85816(14) 0.47747(16) 0.0332(4) Uani 1 1 d . . .
N2 N 0.2036(2) 1.04865(15) 0.46018(17) 0.0354(4) Uani 1 1 d . . .
F2 F 0.3133(2) 0.45367(16) 0.79413(15) 0.0637(5) Uani 1 1 d . . .
F6 F 0.1264(2) 0.46080(17) 0.65128(18) 0.0695(5) Uani 1 1 d . . .
F3 F 0.2228(3) 0.30933(16) 0.71060(19) 0.0810(6) Uani 1 1 d . . .
F4 F 0.4656(3) 0.3646(2) 0.69357(18) 0.0840(7) Uani 1 1 d . . .
F5 F 0.3686(3) 0.51450(18) 0.6340(2) 0.0781(7) Uani 1 1 d . . .
F1 F 0.2755(3) 0.3702(2) 0.55001(17) 0.0874(7) Uani 1 1 d . . .
C5 C 0.1521(3) 0.83690(18) 0.3926(2) 0.0356(5) Uani 1 1 d . . .
C1 C 0.0592(3) 0.78615(19) 0.5514(2) 0.0424(6) Uani 1 1 d . . .
H1 H 0.0050 0.8014 0.6097 0.051 Uiso 1 1 calc R . .
C4 C 0.2154(3) 0.7412(2) 0.3813(2) 0.0456(6) Uani 1 1 d . . .
H4 H 0.2679 0.7267 0.3220 0.055 Uiso 1 1 calc R . .
C12 C 0.2823(3) 1.1221(2) 0.5183(2) 0.0447(6) Uani 1 1 d . . .
H12 H 0.2411 1.1484 0.5784 0.054 Uiso 1 1 calc R . .
C8 C 0.2628(3) 1.00848(18) 0.3739(2) 0.0399(5) Uani 1 1 d . . .
C11 C 0.4218(3) 1.1600(2) 0.4926(3) 0.0564(8) Uani 1 1 d . . .
H11 H 0.4737 1.2114 0.5339 0.068 Uiso 1 1 calc R . .
C6 C 0.1671(3) 0.9245(2) 0.3151(2) 0.0456(6) Uani 1 1 d . . .
H6 H 0.0619 0.9519 0.2958 0.055 Uiso 1 1 calc R . .
C9 C 0.4030(3) 1.0437(2) 0.3447(3) 0.0546(8) Uani 1 1 d . . .
H9 H 0.4436 1.0159 0.2851 0.066 Uiso 1 1 calc R . .
C2 C 0.1213(4) 0.6901(2) 0.5448(3) 0.0517(7) Uani 1 1 d . . .
H2 H 0.1101 0.6415 0.5978 0.062 Uiso 1 1 calc R . .
C3 C 0.2004(4) 0.6680(2) 0.4578(3) 0.0536(7) Uani 1 1 d . . .
H3 H 0.2433 0.6037 0.4511 0.064 Uiso 1 1 calc R . .
C10 C 0.4822(3) 1.1200(2) 0.4043(3) 0.0612(9) Uani 1 1 d . . .
H10 H 0.5762 1.1443 0.3848 0.073 Uiso 1 1 calc R . .
C7 C 0.2264(6) 0.8916(3) 0.2088(3) 0.0797(12) Uani 1 1 d . . .
H7A H 0.2277 0.9493 0.1614 0.120 Uiso 1 1 calc R . .
H7B H 0.1587 0.8402 0.1743 0.120 Uiso 1 1 calc R . .
H7C H 0.3301 0.8647 0.2241 0.120 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
Cu N2 1.9874(19) 3_576 ?
Cu N2 1.9875(19) . ?
Cu N1 1.9987(18) . ?
Cu N1 1.9987(18) 3_576 ?
P F3 1.582(2) . ?
P F4 1.586(2) . ?
P F5 1.587(2) . ?
P F1 1.587(2) . ?
P F6 1.590(2) . ?
P F2 1.615(2) . ?
N1 C1 1.333(3) . ?
N1 C5 1.349(3) . ?
N2 C12 1.340(3) . ?
N2 C8 1.348(3) . ?
C5 C4 1.385(3) . ?
C5 C6 1.515(4) . ?
C1 C2 1.377(4) . ?
C4 C3 1.368(4) . ?
C12 C11 1.375(4) . ?
C8 C9 1.384(4) . ?
C8 C6 1.513(4) . ?
C11 C10 1.373(5) . ?
C6 C7 1.533(4) . ?
C9 C10 1.379(5) . ?
C2 C3 1.375(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
N2 Cu N2 180.0 3_576 . ?
N2 Cu N1 92.29(8) 3_576 . ?
N2 Cu N1 87.71(8) . . ?
N2 Cu N1 87.71(8) 3_576 3_576 ?
N2 Cu N1 92.29(8) . 3_576 ?
N1 Cu N1 180.000(1) . 3_576 ?
F3 P F4 90.65(14) . . ?
F3 P F5 178.79(14) . . ?
F4 P F5 89.37(14) . . ?
F3 P F1 90.17(14) . . ?
F4 P F1 91.61(13) . . ?
F5 P F1 91.04(14) . . ?
F3 P F6 90.21(13) . . ?
F4 P F6 178.22(14) . . ?
F5 P F6 89.74(12) . . ?
F1 P F6 89.94(13) . . ?
F3 P F2 89.75(12) . . ?
F4 P F2 89.15(12) . . ?
F5 P F2 89.04(13) . . ?
F1 P F2 179.24(13) . . ?
F6 P F2 89.30(12) . . ?
C1 N1 C5 119.1(2) . . ?
C1 N1 Cu 120.55(16) . . ?
C5 N1 Cu 120.00(16) . . ?
C12 N2 C8 119.5(2) . . ?
C12 N2 Cu 120.33(17) . . ?
C8 N2 Cu 120.15(18) . . ?
N1 C5 C4 120.5(2) . . ?
N1 C5 C6 115.3(2) . . ?
C4 C5 C6 124.2(2) . . ?
N1 C1 C2 122.7(3) . . ?
C3 C4 C5 119.8(3) . . ?
N2 C12 C11 122.5(3) . . ?
N2 C8 C9 120.3(3) . . ?
N2 C8 C6 115.6(2) . . ?
C9 C8 C6 124.2(3) . . ?
C10 C11 C12 118.3(3) . . ?
C8 C6 C5 109.3(2) . . ?
C8 C6 C7 113.6(3) . . ?
C5 C6 C7 113.2(2) . . ?
C10 C9 C8 119.7(3) . . ?
C3 C2 C1 118.2(3) . . ?
C4 C3 C2 119.5(2) . . ?
C11 C10 C9 119.7(3) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        30.85
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.157
_refine_diff_density_min         -0.783
_refine_diff_density_rms         0.078
####################################################################### 
# 
# 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_mo_q1_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1459030'
_audit_update_record             
;
2016-03-08 deposited with the CCDC.
2016-08-30 downloaded from the CCDC.
;
_audit_creation_date             2016-02-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H24 Cu N4, 2(F6 P)'
_chemical_formula_sum            'C24 H24 Cu F12 N4 P2'
_chemical_formula_weight         721.96
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.01794 0.01033 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.277599990368
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
P 0.10434 0.09671 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11489999294
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cu 0.34125 1.28947 13.33800 7.16760 5.61580 1.67350 3.58280 0.24700 11.39660
64.81260 1.19099998474
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2ybc (x-z,y,z)'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   8.6828(7)
_cell_length_b                   13.1764(10)
_cell_length_c                   12.4831(11)
_cell_angle_alpha                90
_cell_angle_beta                 95.945(3)
_cell_angle_gamma                90
_cell_volume                     1420.5(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4661
_cell_measurement_temperature    295.54
_cell_measurement_theta_min      2.5360
_cell_measurement_theta_max      16.4730
_exptl_absorpt_coefficient_mu    0.984
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5681
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.0913 before and 0.0601 after correction.
The Ratio of minimum to maximum transmission is 0.7623.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.6878
_exptl_crystal_F_000             727.6250
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12491
_diffrn_reflns_theta_full        26.0000
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         2.25
_diffrn_ambient_temperature      295.54
_diffrn_measured_fraction_theta_full 0.9980
_diffrn_measured_fraction_theta_max 0.9980
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              8
_reflns_limit_h_min              -10
_reflns_limit_k_max              15
_reflns_limit_k_min              0
_reflns_limit_l_max              14
_reflns_limit_l_min              -7
_reflns_number_gt                2027
_reflns_number_total             2518
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_refine_diff_density_max         1.1570
_refine_diff_density_min         -0.6104
_refine_diff_density_rms         0.1496
_refine_ls_d_res_high            0.8389
_refine_ls_d_res_low             9.0363
_refine_ls_goodness_of_fit_ref   1.1253
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    22
_refine_ls_number_parameters     196
_refine_ls_number_reflns         2518
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_gt           0.0574
_refine_ls_restrained_S_all      1.1253
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0969P)²+3.1566P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1634
_refine_ls_wR_factor_ref         0.1954
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C13(H13)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C11(H11), C19(H19), C18(H18), C17(H17), C16(H16)
2.c Idealised Me refined as rotating group:
 C14(H14a,H14b,H14c)
;
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Cu1 Cu 0.5 0.5 0.5 0.0387(3) Uani 1.000000 2 S T P
N1 N 0.7027(5) 0.5483(3) 0.4597(4) 0.0437(10) Uani 1.000000 1 . . .
N2 N 0.5736(4) 0.3586(3) 0.4784(3) 0.0395(9) Uani 1.000000 1 . . .
C8 C 0.7804(6) 0.6213(4) 0.5169(5) 0.0552(14) Uani 1.000000 1 . . .
H8 H 0.7387(6) 0.6472(4) 0.5769(5) 0.0663(17) Uiso 1.000000 1 R . .
C9 C 0.9195(7) 0.6600(5) 0.4910(7) 0.0689(18) Uani 1.000000 1 . . .
H9 H 0.9701(7) 0.7118(5) 0.5312(7) 0.083(2) Uiso 1.000000 1 R . .
C10 C 0.9801(7) 0.6189(5) 0.4034(7) 0.077(2) Uani 1.000000 1 . . .
H10 H 1.0744(7) 0.6423(5) 0.3838(7) 0.092(3) Uiso 1.000000 1 R . .
C11 C 0.9018(7) 0.5434(5) 0.3445(6) 0.0680(19) Uani 1.000000 1 . . .
H11 H 0.9429(7) 0.5161(5) 0.2849(6) 0.082(2) Uiso 1.000000 1 R . .
C12 C 0.7633(6) 0.5084(4) 0.3733(5) 0.0490(13) Uani 1.000000 1 . . .
C13 C 0.6676(8) 0.4243(5) 0.3164(5) 0.0575(15) Uani 1.000000 1 . . .
H13 H 0.5630(8) 0.4514(5) 0.2985(5) 0.0689(18) Uiso 1.000000 1 R . .
C14 C 0.7275(12) 0.3921(7) 0.2097(6) 0.100(3) Uani 1.000000 1 . . .
H14a H 0.831(3) 0.366(5) 0.2239(9) 0.149(4) Uiso 1.000000 1 GR . .
H14b H 0.661(5) 0.340(4) 0.176(3) 0.149(4) Uiso 1.000000 1 GR . .
H14c H 0.728(8) 0.4497(13) 0.163(2) 0.149(4) Uiso 1.000000 1 GR . .
C15 C 0.6540(6) 0.3371(4) 0.3940(4) 0.0426(11) Uani 1.000000 1 . . .
C16 C 0.7175(7) 0.2420(4) 0.3835(5) 0.0562(15) Uani 1.000000 1 . . .
H16 H 0.7710(7) 0.2275(4) 0.3245(5) 0.0675(18) Uiso 1.000000 1 R . .
C17 C 0.7019(8) 0.1688(4) 0.4599(6) 0.0670(17) Uani 1.000000 1 . . .
H17 H 0.7446(8) 0.1047(4) 0.4532(6) 0.080(2) Uiso 1.000000 1 R . .
C18 C 0.6227(8) 0.1915(4) 0.5461(6) 0.0654(17) Uani 1.000000 1 . . .
H18 H 0.6116(8) 0.1435(4) 0.5993(6) 0.078(2) Uiso 1.000000 1 R . .
C19 C 0.5598(6) 0.2870(4) 0.5521(5) 0.0533(14) Uani 1.000000 1 . . .
H19 H 0.5052(6) 0.3022(4) 0.6104(5) 0.0640(16) Uiso 1.000000 1 R . .
P2 P 0.2968(2) 0.58820(14) 0.17049(14) 0.0655(5) Uani 1.000000 1 . . .
F7 F 0.3701(6) 0.4850(4) 0.1350(4) 0.1050(17) Uani 1.000000 1 . . .
F8 F 0.3124(5) 0.5476(4) 0.2921(3) 0.0856(13) Uani 1.000000 1 . . .
F9 F 0.1300(5) 0.5382(4) 0.1517(4) 0.0935(13) Uani 1.000000 1 . . .
F10 F 0.2775(7) 0.6281(5) 0.0501(4) 0.1187(19) Uani 1.000000 1 . . .
F11 F 0.2228(7) 0.6895(4) 0.2083(4) 0.1099(16) Uani 1.000000 1 . . .
F12 F 0.4639(6) 0.6341(5) 0.1921(4) 0.1155(19) Uani 1.000000 1 . . .


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 1.985(4) . ?
Cu1 N1 1.985(4) 3_666 ?
Cu1 N2 1.997(4) 3_666 ?
Cu1 N2 1.997(4) . ?
N1 C8 1.338(7) . ?
N1 C12 1.354(7) . ?
N2 C15 1.354(6) . ?
N2 C19 1.332(7) . ?
C8 H8 0.9300 . ?
C8 C9 1.380(8) . ?
C9 H9 0.9300 . ?
C9 C10 1.373(10) . ?
C10 H10 0.9300 . ?
C10 C11 1.374(10) . ?
C11 H11 0.9300 . ?
C11 C12 1.371(8) . ?
C12 C13 1.517(9) . ?
C13 H13 0.9800 . ?
C13 C14 1.539(8) . ?
C13 C15 1.515(8) . ?
C14 H14a 0.9600 . ?
C14 H14b 0.9600 . ?
C14 H14c 0.9600 . ?
C15 C16 1.381(7) . ?
C16 H16 0.9300 . ?
C16 C17 1.373(9) . ?
C17 H17 0.9300 . ?
C17 C18 1.368(9) . ?
C18 H18 0.9300 . ?
C18 C19 1.377(8) . ?
C19 H19 0.9300 . ?
P2 F7 1.584(5) . ?
P2 F8 1.602(4) . ?
P2 F9 1.586(5) . ?
P2 F10 1.584(5) . ?
P2 F11 1.574(5) . ?
P2 F12 1.570(5) . ?

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 180.0 3_666 . ?
N2 Cu1 N1 87.73(16) . . ?
N2 Cu1 N1 92.27(16) 3_666 . ?
N2 Cu1 N1 92.27(16) . 3_666 ?
N2 Cu1 N1 87.73(16) 3_666 3_666 ?
N2 Cu1 N2 180.0 . 3_666 ?
C8 N1 Cu1 120.5(4) . . ?
C12 N1 Cu1 120.3(4) . . ?
C12 N1 C8 119.2(5) . . ?
C15 N2 Cu1 119.9(3) . 3_666 ?
C19 N2 Cu1 121.0(3) . 3_666 ?
C19 N2 C15 118.7(4) . . ?
H8 C8 N1 118.5(3) . . ?
C9 C8 N1 123.1(6) . . ?
C9 C8 H8 118.5(4) . . ?
H9 C9 C8 121.4(4) . . ?
C10 C9 C8 117.3(6) . . ?
C10 C9 H9 121.4(4) . . ?
H10 C10 C9 119.9(4) . . ?
C11 C10 C9 120.2(6) . . ?
C11 C10 H10 119.9(4) . . ?
H11 C11 C10 119.9(4) . . ?
C12 C11 C10 120.1(6) . . ?
C12 C11 H11 119.9(4) . . ?
C11 C12 N1 120.1(6) . . ?
C13 C12 N1 114.7(5) . . ?
C13 C12 C11 125.2(5) . . ?
H13 C13 C12 106.9(3) . . ?
C14 C13 C12 112.9(6) . . ?
C14 C13 H13 106.9(4) . . ?
C15 C13 C12 109.3(5) . . ?
C15 C13 H13 106.9(3) . . ?
C15 C13 C14 113.5(5) . . ?
H14a C14 C13 109.5 . . ?
H14b C14 C13 109.5 . . ?
H14b C14 H14a 109.5 . . ?
H14c C14 C13 109.5 . . ?
H14c C14 H14a 109.5 . . ?
H14c C14 H14b 109.5 . . ?
C13 C15 N2 114.8(4) . . ?
C16 C15 N2 120.5(5) . . ?
C16 C15 C13 124.7(5) . . ?
H16 C16 C15 119.9(3) . . ?
C17 C16 C15 120.1(5) . . ?
C17 C16 H16 119.9(3) . . ?
H17 C17 C16 120.4(3) . . ?
C18 C17 C16 119.1(5) . . ?
C18 C17 H17 120.4(4) . . ?
H18 C18 C17 120.7(4) . . ?
C19 C18 C17 118.5(6) . . ?
C19 C18 H18 120.7(4) . . ?
C18 C19 N2 123.0(5) . . ?
H19 C19 N2 118.5(3) . . ?
H19 C19 C18 118.5(4) . . ?
F8 P2 F7 88.9(3) . . ?
F9 P2 F7 89.4(3) . . ?
F9 P2 F8 89.3(3) . . ?
F10 P2 F7 91.5(3) . . ?
F10 P2 F8 178.8(3) . . ?
F10 P2 F9 89.6(3) . . ?
F11 P2 F7 178.6(3) . . ?
F11 P2 F8 89.7(3) . . ?
F11 P2 F9 90.1(3) . . ?
F11 P2 F10 89.8(3) . . ?
F12 P2 F7 89.3(3) . . ?
F12 P2 F8 88.8(3) . . ?
F12 P2 F9 177.7(3) . . ?
F12 P2 F10 92.3(3) . . ?
F12 P2 F11 91.2(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
