# Electronic Supplementary Material (ESI) for Sustainable Energy & Fuels.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_C:\Users\cassiem\Desktop\WORK_T~1\solve1
_database_code_depnum_ccdc_archive 'CCDC 2034903'
loop_
_audit_author_name
_audit_author_address
'TSHILIDZI MAKHADO'
;North West University
South Africa
;
_audit_update_record             
;
2020-10-01 deposited with the CCDC.	2021-04-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            C1
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H21 Cu F6 N5 P'
_chemical_formula_sum            'C17 H21 Cu F6 N5 P'
_chemical_formula_weight         503.90

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   8.2293(5)
_cell_length_b                   14.8130(9)
_cell_length_c                   17.2175(11)
_cell_angle_alpha                90
_cell_angle_beta                 95.085(2)
_cell_angle_gamma                90
_cell_volume                     2090.6(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3821
_cell_measurement_theta_min      2.66
_cell_measurement_theta_max      26.36

_exptl_crystal_description       shard
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_F_000             1024
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.695
_exptl_crystal_size_mid          0.147
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    1.187
_shelx_estimated_absorpt_T_min   0.798
_shelx_estimated_absorpt_T_max   0.798
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.798
_exptl_absorpt_correction_T_max  0.798
_exptl_absorpt_process_details   'symmetry-related measurement'

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16790
_diffrn_reflns_av_unetI/netI     0.0889
_diffrn_reflns_av_R_equivalents  0.0864
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.559
_diffrn_reflns_theta_max         27.395
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.778
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.778
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.778
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             3698
_reflns_number_gt                2352
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3 (Bruker, 2017)'
_computing_cell_refinement       'SAINT V8.37A (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.37A (Bruker, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'X-Seed (Barbour, 2001; Atwood & Barbour, 2003)'
_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     
'w=1/[σ²(Fo²)+(0.0378P)²+4.1403P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3698
_refine_ls_number_parameters     275
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1308
_refine_ls_R_factor_gt           0.0740
_refine_ls_wR_factor_ref         0.1451
_refine_ls_wR_factor_gt          0.1265
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_restrained_S_all      1.147
_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_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 0.76358(8) 0.00507(5) 0.24540(4) 0.0357(2) Uani 1 1 d . . . . .
N2 N 0.6672(6) 0.0715(3) 0.3973(3) 0.0341(12) Uani 1 1 d . . . . .
C6' C 1.1295(7) -0.0219(4) 0.0781(3) 0.0374(15) Uani 1 1 d . . . . .
N1 N 0.9313(5) 0.1072(3) 0.2729(3) 0.0317(11) Uani 1 1 d . . . . .
N3' N 0.8969(6) -0.0334(3) 0.1553(3) 0.0346(12) Uani 1 1 d . . . . .
C3 C 0.9403(6) 0.1325(4) 0.3474(3) 0.0313(14) Uani 1 1 d . . . . .
N2' N 1.0152(6) 0.0243(3) 0.1227(3) 0.0357(12) Uani 1 1 d . . . . .
N3 N 0.6116(6) 0.0307(3) 0.3328(3) 0.0331(12) Uani 1 1 d . . . . .
C4 C 0.8423(7) 0.0748(4) 0.4073(3) 0.0368(15) Uani 1 1 d . . . . .
H4A H 0.881756 0.013166 0.406081 0.044 Uiso 1 1 calc R U . . .
H4B H 0.873027 0.097925 0.459219 0.044 Uiso 1 1 calc R U . . .
C6 C 0.5395(8) 0.1020(4) 0.4459(3) 0.0341(14) Uani 1 1 d . . . . .
C8' C 0.9440(7) -0.1163(4) 0.1318(3) 0.0375(15) Uani 1 1 d . . . . .
C3' C 1.0185(7) 0.1523(4) 0.2159(3) 0.0319(14) Uani 1 1 d . . . . .
C8 C 0.4498(7) 0.0370(4) 0.3416(4) 0.0369(15) Uani 1 1 d . . . . .
C4' C 0.9960(8) 0.1210(4) 0.1341(3) 0.0406(16) Uani 1 1 d . . . . .
H4'1 H 0.887568 0.138335 0.112538 0.049 Uiso 1 1 calc R U . . .
H4'2 H 1.073747 0.152363 0.104623 0.049 Uiso 1 1 calc R U . . .
C1 C 1.1255(8) 0.2486(4) 0.3076(4) 0.0504(18) Uani 1 1 d . . . . .
H1 H 1.192006 0.297296 0.323210 0.060 Uiso 1 1 calc R U . . .
C2 C 1.0362(7) 0.2032(4) 0.3668(4) 0.0411(16) Uani 1 1 d . . . . .
H2 H 1.046650 0.223752 0.417996 0.049 Uiso 1 1 calc R U . . .
C7 C 0.4021(7) 0.0807(4) 0.4111(3) 0.0386(15) Uani 1 1 d . . . . .
H7 H 0.297997 0.090651 0.426382 0.046 Uiso 1 1 calc R U . . .
C2' C 1.1160(8) 0.2232(4) 0.2307(4) 0.0425(16) Uani 1 1 d . . . . .
H2' H 1.171485 0.252232 0.193047 0.051 Uiso 1 1 calc R U . . .
C7' C 1.0862(7) -0.1106(4) 0.0830(3) 0.0399(16) Uani 1 1 d . . . . .
H7' H 1.136063 -0.158981 0.060207 0.048 Uiso 1 1 calc R U . . .
P1 P 0.5590(2) 0.27376(11) 0.10994(10) 0.0421(5) Uani 1 1 d . . . . .
F4 F 0.3958(5) 0.2492(3) 0.0712(2) 0.0779(13) Uani 1 1 d . . . . .
F5 F 0.4624(5) 0.3353(3) 0.1723(2) 0.0806(14) Uani 1 1 d . . . . .
F1 F 0.5838(6) 0.3570(3) 0.0518(2) 0.0816(14) Uani 1 1 d . . . . .
F6 F 0.7234(5) 0.2972(4) 0.1459(2) 0.0861(15) Uani 1 1 d . . . . .
F3 F 0.6564(5) 0.2135(3) 0.0454(2) 0.0826(14) Uani 1 1 d . . . . .
C9 C 0.3506(8) 0.0011(5) 0.2804(4) 0.0558(18) Uani 1 1 d . . . . .
H9A H 0.313784 0.048486 0.245070 0.084 Uiso 1 1 calc R U . . .
H9B H 0.258138 -0.027664 0.300125 0.084 Uiso 1 1 calc R U . . .
H9C H 0.410895 -0.042559 0.253330 0.084 Uiso 1 1 calc R U . . .
F2 F 0.5330(6) 0.1903(3) 0.1656(3) 0.0944(16) Uani 1 1 d . . . . .
C5 C 0.5619(8) 0.1495(4) 0.5205(3) 0.0477(17) Uani 1 1 d . . . . .
H5A H 0.614508 0.206379 0.513438 0.072 Uiso 1 1 calc R U . . .
H5B H 0.628278 0.113610 0.557347 0.072 Uiso 1 1 calc R U . . .
H5C H 0.457502 0.159732 0.539839 0.072 Uiso 1 1 calc R U . . .
C5' C 1.2729(8) 0.0238(5) 0.0353(4) 0.056(2) Uani 1 1 d . . . . .
H5'1 H 1.347063 0.053567 0.073141 0.084 Uiso 1 1 calc R U . . .
H5'2 H 1.227597 0.067048 -0.002070 0.084 Uiso 1 1 calc R U . . .
H5'3 H 1.330235 -0.021899 0.009098 0.084 Uiso 1 1 calc R U . . .
C9' C 0.8431(9) -0.1956(4) 0.1566(4) 0.060(2) Uani 1 1 d . . . . .
H9'1 H 0.768410 -0.175130 0.192611 0.090 Uiso 1 1 calc R U . . .
H9'2 H 0.914165 -0.240561 0.181286 0.090 Uiso 1 1 calc R U . . .
H9'3 H 0.782993 -0.221270 0.111581 0.090 Uiso 1 1 calc R U . . .


_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' 2.058(5) . ?
Cu1 N1 2.075(4) . ?
Cu1 N3 2.076(5) . ?
N2 N3 1.309(6) . ?
N2 C4 1.437(7) . ?
N2 C6 1.471(7) . ?
C6' C7' 1.367(8) . ?
C6' N2' 1.439(7) . ?
C6' C5' 1.596(8) . ?
N1 C3 1.331(7) . ?
N1 C3' 1.431(7) . ?
N3' C8' 1.361(7) . ?
N3' N2' 1.446(6) . ?
C3 C2 1.335(8) . ?
C3 C4 1.610(8) . ?
N2' C4' 1.456(7) . ?
N3 C8 1.356(7) . ?
C6 C7 1.272(8) . ?
C6 C5 1.463(8) . ?
C8' C7' 1.502(8) . ?
C8' C9' 1.522(8) . ?
C3' C2' 1.332(8) . ?
C3' C4' 1.479(7) . ?
C8 C9 1.382(8) . ?
C8 C7 1.445(8) . ?
C1 C2' 1.373(8) . ?
C1 C2 1.471(9) . ?
P1 F6 1.478(4) . ?
P1 F4 1.490(4) . ?
P1 F2 1.590(4) . ?
P1 F1 1.613(4) . ?
P1 F5 1.664(4) . ?
P1 F3 1.683(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
N3' Cu1 N1 89.16(18) . . ?
N3' Cu1 N3 173.20(18) . . ?
N1 Cu1 N3 97.62(18) . . ?
N3 N2 C4 112.9(5) . . ?
N3 N2 C6 114.2(5) . . ?
C4 N2 C6 132.9(5) . . ?
C7' C6' N2' 103.8(5) . . ?
C7' C6' C5' 130.0(5) . . ?
N2' C6' C5' 126.2(5) . . ?
C3 N1 C3' 122.7(5) . . ?
C3 N1 Cu1 113.8(4) . . ?
C3' N1 Cu1 123.2(4) . . ?
C8' N3' N2' 101.5(4) . . ?
C8' N3' Cu1 131.2(4) . . ?
N2' N3' Cu1 123.5(3) . . ?
N1 C3 C2 116.3(5) . . ?
N1 C3 C4 118.6(5) . . ?
C2 C3 C4 125.1(5) . . ?
C6' N2' N3' 114.9(4) . . ?
C6' N2' C4' 128.6(5) . . ?
N3' N2' C4' 116.3(4) . . ?
N2 N3 C8 98.4(5) . . ?
N2 N3 Cu1 120.7(4) . . ?
C8 N3 Cu1 138.9(4) . . ?
N2 C4 C3 119.7(4) . . ?
C7 C6 C5 124.8(6) . . ?
C7 C6 N2 107.8(5) . . ?
C5 C6 N2 127.4(6) . . ?
N3' C8' C7' 111.8(5) . . ?
N3' C8' C9' 115.9(5) . . ?
C7' C8' C9' 132.2(5) . . ?
C2' C3' N1 124.6(5) . . ?
C2' C3' C4' 116.8(5) . . ?
N1 C3' C4' 118.6(5) . . ?
N3 C8 C9 114.1(6) . . ?
N3 C8 C7 117.7(5) . . ?
C9 C8 C7 128.2(6) . . ?
N2' C4' C3' 115.6(5) . . ?
C2' C1 C2 123.6(6) . . ?
C3 C2 C1 120.4(6) . . ?
C6 C7 C8 101.9(5) . . ?
C3' C2' C1 112.4(6) . . ?
C6' C7' C8' 108.0(5) . . ?
F6 P1 F4 178.0(3) . . ?
F6 P1 F2 95.6(3) . . ?
F4 P1 F2 85.2(3) . . ?
F6 P1 F1 85.3(3) . . ?
F4 P1 F1 93.9(2) . . ?
F2 P1 F1 178.7(3) . . ?
F6 P1 F5 94.2(2) . . ?
F4 P1 F5 87.7(2) . . ?
F2 P1 F5 86.6(3) . . ?
F1 P1 F5 94.3(2) . . ?
F6 P1 F3 85.9(2) . . ?
F4 P1 F3 92.2(2) . . ?
F2 P1 F3 94.8(3) . . ?
F1 P1 F3 84.3(2) . . ?
F5 P1 F3 178.7(3) . . ?

_refine_diff_density_max         0.418
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.115

####################################################################### 
# 
# 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_C:\Users\cassiem\Desktop\WORK_T~3\scan_0m
_database_code_depnum_ccdc_archive 'CCDC 2034905'
loop_
_audit_author_name
_audit_author_address
'TSHILIDZI MAKHADO'
;North West University
South Africa
;
_audit_update_record             
;
2020-10-01 deposited with the CCDC.	2021-04-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H29 Cu N5, F6 P'
_chemical_formula_sum            'C37 H29 Cu F6 N5 P'
_chemical_formula_weight         752.16

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   11.7594(5)
_cell_length_b                   23.6227(11)
_cell_length_c                   13.1379(6)
_cell_angle_alpha                90
_cell_angle_beta                 112.115(2)
_cell_angle_gamma                90
_cell_volume                     3381.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    5969
_cell_measurement_theta_min      2.4
_cell_measurement_theta_max      25.0

_exptl_crystal_description       needle
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_F_000             1536
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.279
_exptl_crystal_size_mid          0.111
_exptl_crystal_size_min          0.097
_exptl_absorpt_coefficient_mu    0.762
_shelx_estimated_absorpt_T_min   0.816
_shelx_estimated_absorpt_T_max   0.930
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.859
_exptl_absorpt_correction_T_max  0.859
_exptl_absorpt_process_details   'symmetry-related measurement'

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71076
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            40940
_diffrn_reflns_av_unetI/netI     0.0296
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.066
_diffrn_reflns_theta_max         25.049
_diffrn_reflns_theta_full        25.049
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             5965
_reflns_number_gt                4648
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3 (Bruker, 2017)'
_computing_cell_refinement       'SAINT V8.37A (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.37A (Bruker, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'X-Seed (Barbour, 2001; Atwood & Barbour, 2003)'
_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     
'w=1/[σ²(Fo²)+(0.0535P)²+2.6537P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5965
_refine_ls_number_parameters     488
_refine_ls_number_restraints     73
_refine_ls_R_factor_all          0.0704
_refine_ls_R_factor_gt           0.0514
_refine_ls_wR_factor_ref         0.1292
_refine_ls_wR_factor_gt          0.1195
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.092
_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_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 0.37704(3) 0.26940(2) 0.66350(3) 0.04577(15) Uani 1 1 d . . . . .
P1 P -0.11948(8) 0.43534(5) 0.66561(8) 0.0595(3) Uani 1 1 d D . . . .
F1 F -0.0871(11) 0.4290(9) 0.7894(7) 0.173(8) Uani 0.508(14) 1 d D . P A 1
F2 F -0.1190(16) 0.3710(4) 0.6552(14) 0.146(5) Uani 0.508(14) 1 d D . P A 1
F3 F 0.0187(2) 0.43035(15) 0.6815(3) 0.1224(11) Uani 1 1 d D . . . .
F4 F -0.1118(9) 0.5011(3) 0.6747(11) 0.117(5) Uani 0.508(14) 1 d D . P A 1
F5 F -0.1606(14) 0.4409(5) 0.5436(6) 0.171(6) Uani 0.508(14) 1 d D . P A 1
F6 F -0.2582(2) 0.43991(13) 0.6477(3) 0.1220(12) Uani 1 1 d D . . . .
N1 N 0.3701(2) 0.35827(11) 0.6593(2) 0.0463(6) Uani 1 1 d . . . . .
N2 N 0.6021(2) 0.31265(11) 0.8176(2) 0.0438(6) Uani 1 1 d . . . . .
N3 N 0.5231(2) 0.26753(10) 0.7931(2) 0.0440(6) Uani 1 1 d . . . . .
N2' N 0.1461(2) 0.30186(11) 0.5064(2) 0.0468(6) Uani 1 1 d . . . . .
N3' N 0.2310(2) 0.25885(11) 0.5366(2) 0.0452(6) Uani 1 1 d . . . . .
C6' C 0.0858(3) 0.24039(14) 0.3718(3) 0.0520(8) Uani 1 1 d . . . . .
H6' H 0.041351 0.222045 0.306184 0.062 Uiso 1 1 calc R U . . .
C3' C 0.2604(3) 0.38448(13) 0.6182(3) 0.0462(8) Uani 1 1 d . . . . .
C2' C 0.2514(3) 0.44247(14) 0.6113(3) 0.0542(9) Uani 1 1 d . . . . .
H2' H 0.175320 0.460160 0.581704 0.065 Uiso 1 1 calc R U . . .
C1 C 0.3585(4) 0.47378(15) 0.6495(3) 0.0615(10) Uani 1 1 d . . . . .
H1 H 0.354752 0.513095 0.646264 0.074 Uiso 1 1 calc R U . . .
C2 C 0.4715(4) 0.44693(14) 0.6926(3) 0.0560(9) Uani 1 1 d . . . . .
H2 H 0.543768 0.467849 0.718974 0.067 Uiso 1 1 calc R U . . .
C3 C 0.4745(3) 0.38847(13) 0.6954(3) 0.0469(8) Uani 1 1 d . . . . .
C4 C 0.5918(3) 0.35427(14) 0.7317(3) 0.0494(8) Uani 1 1 d . . . . .
H4A H 0.596231 0.334631 0.668510 0.059 Uiso 1 1 calc R U . . .
H4B H 0.661100 0.379940 0.758800 0.059 Uiso 1 1 calc R U . . .
C7 C 0.5601(3) 0.23437(12) 0.8822(3) 0.0424(7) Uani 1 1 d . . . . .
C6 C 0.6652(3) 0.25712(14) 0.9622(3) 0.0486(8) Uani 1 1 d . . . . .
H6 H 0.709961 0.241836 1.030914 0.058 Uiso 1 1 calc R U . . .
C5 C 0.6898(3) 0.30677(14) 0.9192(3) 0.0477(8) Uani 1 1 d . . . . .
C14 C 0.7934(3) 0.34668(16) 0.9701(3) 0.0548(9) Uani 1 1 d . . . . .
C19 C 0.9098(3) 0.3239(2) 1.0249(3) 0.0714(11) Uani 1 1 d . . . . .
H19 H 0.921106 0.284887 1.027362 0.086 Uiso 1 1 calc R U . . .
C18 C 1.0088(4) 0.3594(3) 1.0758(4) 0.0947(16) Uani 1 1 d . . . . .
H18 H 1.086438 0.344068 1.112392 0.114 Uiso 1 1 calc R U . . .
C17 C 0.9933(6) 0.4162(3) 1.0725(4) 0.104(2) Uani 1 1 d . . . . .
H17 H 1.060587 0.439515 1.106594 0.125 Uiso 1 1 calc R U . . .
C16 C 0.8793(6) 0.4399(2) 1.0193(4) 0.0928(16) Uani 1 1 d . . . . .
H16 H 0.869752 0.478987 1.017445 0.111 Uiso 1 1 calc R U . . .
C15 C 0.7774(4) 0.40475(18) 0.9680(3) 0.0725(11) Uani 1 1 d . . . . .
H15 H 0.699841 0.420388 0.932826 0.087 Uiso 1 1 calc R U . . .
C8 C 0.4913(3) 0.18299(13) 0.8858(2) 0.0424(7) Uani 1 1 d . . . . .
C9 C 0.3632(3) 0.18220(15) 0.8402(3) 0.0544(9) Uani 1 1 d . . . . .
H9 H 0.320197 0.214850 0.808519 0.065 Uiso 1 1 calc R U . . .
C10 C 0.2999(4) 0.13309(18) 0.8418(3) 0.0662(10) Uani 1 1 d . . . . .
H10 H 0.214637 0.132620 0.809949 0.079 Uiso 1 1 calc R U . . .
C11 C 0.3627(4) 0.08490(16) 0.8905(3) 0.0661(10) Uani 1 1 d . . . . .
H11 H 0.319938 0.051887 0.891291 0.079 Uiso 1 1 calc R U . . .
C12 C 0.4886(4) 0.08569(15) 0.9380(3) 0.0619(10) Uani 1 1 d . . . . .
H12 H 0.530776 0.053281 0.971967 0.074 Uiso 1 1 calc R U . . .
C13 C 0.5532(3) 0.13422(13) 0.9356(3) 0.0498(8) Uani 1 1 d . . . . .
H13 H 0.638453 0.134215 0.967551 0.060 Uiso 1 1 calc R U . . .
C4' C 0.1499(3) 0.34553(14) 0.5868(3) 0.0499(8) Uani 1 1 d . . . . .
H4'1 H 0.149486 0.327177 0.652745 0.060 Uiso 1 1 calc R U . . .
H4'2 H 0.075946 0.368255 0.557082 0.060 Uiso 1 1 calc R U . . .
C7' C 0.1953(3) 0.22165(13) 0.4533(3) 0.0467(8) Uani 1 1 d . . . . .
C8' C 0.2672(3) 0.17116(14) 0.4528(3) 0.0479(8) Uani 1 1 d . . . . .
C13' C 0.2096(4) 0.12186(16) 0.4057(3) 0.0663(10) Uani 1 1 d . . . . .
H13' H 0.124294 0.120442 0.376431 0.080 Uiso 1 1 calc R U . . .
C12' C 0.2753(4) 0.07455(17) 0.4008(4) 0.0761(12) Uani 1 1 d . . . . .
H12' H 0.234616 0.041554 0.368319 0.091 Uiso 1 1 calc R U . . .
C11' C 0.4007(4) 0.07621(17) 0.4439(4) 0.0740(12) Uani 1 1 d . . . . .
H11' H 0.445205 0.044013 0.441707 0.089 Uiso 1 1 calc R U . . .
C10' C 0.4611(4) 0.12478(17) 0.4903(3) 0.0685(11) Uani 1 1 d . . . . .
H10' H 0.546461 0.125703 0.519208 0.082 Uiso 1 1 calc R U . . .
C9' C 0.3946(3) 0.17271(15) 0.4939(3) 0.0572(9) Uani 1 1 d . . . . .
H9' H 0.435545 0.206045 0.524038 0.069 Uiso 1 1 calc R U . . .
C5' C 0.0568(3) 0.29109(14) 0.4073(3) 0.0480(8) Uani 1 1 d . . . . .
C14' C -0.0493(3) 0.32851(15) 0.3520(3) 0.0492(8) Uani 1 1 d . . . . .
C15' C -0.0361(3) 0.38650(15) 0.3444(3) 0.0557(9) Uani 1 1 d . . . . .
H15' H 0.041092 0.403067 0.375983 0.067 Uiso 1 1 calc R U . . .
C16' C -0.1381(4) 0.41980(17) 0.2895(3) 0.0643(10) Uani 1 1 d . . . . .
H16' H -0.129323 0.458730 0.284813 0.077 Uiso 1 1 calc R U . . .
C17' C -0.2518(3) 0.3954(2) 0.2422(3) 0.0694(11) Uani 1 1 d . . . . .
H17' H -0.320106 0.417892 0.206312 0.083 Uiso 1 1 calc R U . . .
C18' C -0.2654(3) 0.3378(2) 0.2475(3) 0.0689(11) Uani 1 1 d . . . . .
H18' H -0.342562 0.321472 0.214064 0.083 Uiso 1 1 calc R U . . .
C19' C -0.1649(3) 0.30393(17) 0.3023(3) 0.0607(10) Uani 1 1 d . . . . .
H19' H -0.174474 0.264996 0.305947 0.073 Uiso 1 1 calc R U . . .
F5A F -0.1204(12) 0.4949(6) 0.6204(17) 0.193(9) Uani 0.492(14) 1 d D . P A 2
F4A F -0.0760(16) 0.4592(7) 0.7800(9) 0.172(7) Uani 0.492(14) 1 d D . P A 2
F1A F -0.1279(15) 0.3760(5) 0.7137(19) 0.156(7) Uani 0.492(14) 1 d D . P A 2
F2A F -0.1542(9) 0.4080(11) 0.5492(10) 0.190(8) Uani 0.492(14) 1 d D . P A 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 N3' 1.907(2) . ?
Cu1 N3 1.910(2) . ?
Cu1 N1 2.101(3) . ?
P1 F5 1.496(8) . ?
P1 F4A 1.503(9) . ?
P1 F5A 1.526(8) . ?
P1 F2 1.527(9) . ?
P1 F1 1.531(8) . ?
P1 F1A 1.556(8) . ?
P1 F4 1.558(7) . ?
P1 F6 1.562(3) . ?
P1 F3 1.563(3) . ?
P1 F2A 1.565(8) . ?
N1 C3 1.343(4) . ?
N1 C3' 1.348(4) . ?
N2 C5 1.352(4) . ?
N2 N3 1.371(3) . ?
N2 C4 1.466(4) . ?
N3 C7 1.338(4) . ?
N2' C5' 1.354(4) . ?
N2' N3' 1.374(3) . ?
N2' C4' 1.466(4) . ?
N3' C7' 1.342(4) . ?
C6' C5' 1.374(5) . ?
C6' C7' 1.400(4) . ?
C6' H6' 0.9300 . ?
C3' C2' 1.374(4) . ?
C3' C4' 1.517(5) . ?
C2' C1 1.381(5) . ?
C2' H2' 0.9300 . ?
C1 C2 1.386(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.382(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.512(5) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C7 C6 1.394(4) . ?
C7 C8 1.469(4) . ?
C6 C5 1.379(5) . ?
C6 H6 0.9300 . ?
C5 C14 1.485(4) . ?
C14 C15 1.383(5) . ?
C14 C19 1.393(5) . ?
C19 C18 1.385(6) . ?
C19 H19 0.9300 . ?
C18 C17 1.352(8) . ?
C18 H18 0.9300 . ?
C17 C16 1.376(8) . ?
C17 H17 0.9300 . ?
C16 C15 1.403(6) . ?
C16 H16 0.9300 . ?
C15 H15 0.9300 . ?
C8 C13 1.388(4) . ?
C8 C9 1.396(4) . ?
C9 C10 1.383(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.376(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.374(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.382(5) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C4' H4'1 0.9700 . ?
C4' H4'2 0.9700 . ?
C7' C8' 1.464(4) . ?
C8' C13' 1.372(5) . ?
C8' C9' 1.389(4) . ?
C13' C12' 1.374(5) . ?
C13' H13' 0.9300 . ?
C12' C11' 1.367(6) . ?
C12' H12' 0.9300 . ?
C11' C10' 1.366(5) . ?
C11' H11' 0.9300 . ?
C10' C9' 1.387(5) . ?
C10' H10' 0.9300 . ?
C9' H9' 0.9300 . ?
C5' C14' 1.478(4) . ?
C14' C15' 1.387(5) . ?
C14' C19' 1.394(5) . ?
C15' C16' 1.388(5) . ?
C15' H15' 0.9300 . ?
C16' C17' 1.372(5) . ?
C16' H16' 0.9300 . ?
C17' C18' 1.375(6) . ?
C17' H17' 0.9300 . ?
C18' C19' 1.383(5) . ?
C18' H18' 0.9300 . ?
C19' H19' 0.9300 . ?

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 N3 171.12(11) . . ?
N3' Cu1 N1 95.41(10) . . ?
N3 Cu1 N1 93.41(10) . . ?
F4A P1 F5A 89.6(7) . . ?
F5 P1 F2 90.1(7) . . ?
F5 P1 F1 175.9(8) . . ?
F2 P1 F1 89.4(7) . . ?
F4A P1 F1A 88.9(8) . . ?
F5A P1 F1A 175.3(7) . . ?
F5 P1 F4 88.9(5) . . ?
F2 P1 F4 176.1(7) . . ?
F1 P1 F4 91.8(7) . . ?
F5 P1 F6 86.3(6) . . ?
F4A P1 F6 93.9(7) . . ?
F5A P1 F6 91.4(5) . . ?
F2 P1 F6 95.4(6) . . ?
F1 P1 F6 89.7(4) . . ?
F1A P1 F6 84.3(5) . . ?
F4 P1 F6 88.3(4) . . ?
F5 P1 F3 92.9(6) . . ?
F4A P1 F3 87.1(7) . . ?
F5A P1 F3 88.6(6) . . ?
F2 P1 F3 84.2(7) . . ?
F1 P1 F3 91.1(4) . . ?
F1A P1 F3 95.7(5) . . ?
F4 P1 F3 92.2(4) . . ?
F6 P1 F3 179.0(2) . . ?
F4A P1 F2A 175.3(8) . . ?
F5A P1 F2A 92.2(8) . . ?
F1A P1 F2A 89.6(7) . . ?
F6 P1 F2A 90.4(4) . . ?
F3 P1 F2A 88.6(4) . . ?
C3 N1 C3' 120.5(3) . . ?
C3 N1 Cu1 120.0(2) . . ?
C3' N1 Cu1 119.4(2) . . ?
C5 N2 N3 110.5(2) . . ?
C5 N2 C4 129.8(3) . . ?
N3 N2 C4 119.2(2) . . ?
C7 N3 N2 106.3(2) . . ?
C7 N3 Cu1 132.9(2) . . ?
N2 N3 Cu1 119.62(18) . . ?
C5' N2' N3' 110.8(3) . . ?
C5' N2' C4' 128.9(3) . . ?
N3' N2' C4' 119.4(2) . . ?
C7' N3' N2' 106.2(2) . . ?
C7' N3' Cu1 134.5(2) . . ?
N2' N3' Cu1 118.23(19) . . ?
C5' C6' C7' 106.9(3) . . ?
C5' C6' H6' 126.6 . . ?
C7' C6' H6' 126.6 . . ?
N1 C3' C2' 121.5(3) . . ?
N1 C3' C4' 115.0(3) . . ?
C2' C3' C4' 123.4(3) . . ?
C3' C2' C1 118.2(3) . . ?
C3' C2' H2' 120.9 . . ?
C1 C2' H2' 120.9 . . ?
C2' C1 C2 120.4(3) . . ?
C2' C1 H1 119.8 . . ?
C2 C1 H1 119.8 . . ?
C3 C2 C1 118.6(3) . . ?
C3 C2 H2 120.7 . . ?
C1 C2 H2 120.7 . . ?
N1 C3 C2 120.7(3) . . ?
N1 C3 C4 115.6(3) . . ?
C2 C3 C4 123.6(3) . . ?
N2 C4 C3 113.8(3) . . ?
N2 C4 H4A 108.8 . . ?
C3 C4 H4A 108.8 . . ?
N2 C4 H4B 108.8 . . ?
C3 C4 H4B 108.8 . . ?
H4A C4 H4B 107.7 . . ?
N3 C7 C6 109.8(3) . . ?
N3 C7 C8 120.7(3) . . ?
C6 C7 C8 129.6(3) . . ?
C5 C6 C7 106.4(3) . . ?
C5 C6 H6 126.8 . . ?
C7 C6 H6 126.8 . . ?
N2 C5 C6 107.0(3) . . ?
N2 C5 C14 124.8(3) . . ?
C6 C5 C14 128.2(3) . . ?
C15 C14 C19 119.5(4) . . ?
C15 C14 C5 122.6(4) . . ?
C19 C14 C5 117.9(3) . . ?
C18 C19 C14 120.0(5) . . ?
C18 C19 H19 120.0 . . ?
C14 C19 H19 120.0 . . ?
C17 C18 C19 120.4(5) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C18 C17 C16 120.9(5) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C17 C16 C15 119.7(5) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C14 C15 C16 119.5(5) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
C13 C8 C9 118.8(3) . . ?
C13 C8 C7 120.2(3) . . ?
C9 C8 C7 121.0(3) . . ?
C10 C9 C8 120.3(3) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C11 C10 C9 120.2(4) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C12 C11 C10 119.8(3) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C11 C12 C13 120.6(3) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C12 C13 C8 120.3(3) . . ?
C12 C13 H13 119.9 . . ?
C8 C13 H13 119.9 . . ?
N2' C4' C3' 114.4(3) . . ?
N2' C4' H4'1 108.7 . . ?
C3' C4' H4'1 108.7 . . ?
N2' C4' H4'2 108.7 . . ?
C3' C4' H4'2 108.7 . . ?
H4'1 C4' H4'2 107.6 . . ?
N3' C7' C6' 109.4(3) . . ?
N3' C7' C8' 122.2(3) . . ?
C6' C7' C8' 128.3(3) . . ?
C13' C8' C9' 118.4(3) . . ?
C13' C8' C7' 120.4(3) . . ?
C9' C8' C7' 121.2(3) . . ?
C8' C13' C12' 121.4(4) . . ?
C8' C13' H13' 119.3 . . ?
C12' C13' H13' 119.3 . . ?
C11' C12' C13' 119.7(4) . . ?
C11' C12' H12' 120.2 . . ?
C13' C12' H12' 120.2 . . ?
C10' C11' C12' 120.5(4) . . ?
C10' C11' H11' 119.7 . . ?
C12' C11' H11' 119.7 . . ?
C11' C10' C9' 119.7(4) . . ?
C11' C10' H10' 120.2 . . ?
C9' C10' H10' 120.2 . . ?
C10' C9' C8' 120.3(3) . . ?
C10' C9' H9' 119.8 . . ?
C8' C9' H9' 119.8 . . ?
N2' C5' C6' 106.7(3) . . ?
N2' C5' C14' 124.5(3) . . ?
C6' C5' C14' 128.8(3) . . ?
C15' C14' C19' 119.6(3) . . ?
C15' C14' C5' 122.0(3) . . ?
C19' C14' C5' 118.4(3) . . ?
C14' C15' C16' 119.9(3) . . ?
C14' C15' H15' 120.0 . . ?
C16' C15' H15' 120.0 . . ?
C17' C16' C15' 120.1(4) . . ?
C17' C16' H16' 119.9 . . ?
C15' C16' H16' 119.9 . . ?
C16' C17' C18' 120.3(4) . . ?
C16' C17' H17' 119.8 . . ?
C18' C17' H17' 119.8 . . ?
C17' C18' C19' 120.4(4) . . ?
C17' C18' H18' 119.8 . . ?
C19' C18' H18' 119.8 . . ?
C18' C19' C14' 119.6(4) . . ?
C18' C19' H19' 120.2 . . ?
C14' C19' H19' 120.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N2 N3 C7 2.1(3) . . . . ?
C4 N2 N3 C7 174.6(3) . . . . ?
C5 N2 N3 Cu1 171.3(2) . . . . ?
C4 N2 N3 Cu1 -16.2(4) . . . . ?
C5' N2' N3' C7' 1.7(3) . . . . ?
C4' N2' N3' C7' 171.6(3) . . . . ?
C5' N2' N3' Cu1 171.6(2) . . . . ?
C4' N2' N3' Cu1 -18.6(4) . . . . ?
C3 N1 C3' C2' 0.4(5) . . . . ?
Cu1 N1 C3' C2' -178.4(2) . . . . ?
C3 N1 C3' C4' -176.4(3) . . . . ?
Cu1 N1 C3' C4' 4.8(4) . . . . ?
N1 C3' C2' C1 -1.1(5) . . . . ?
C4' C3' C2' C1 175.5(3) . . . . ?
C3' C2' C1 C2 0.6(5) . . . . ?
C2' C1 C2 C3 0.6(5) . . . . ?
C3' N1 C3 C2 0.8(5) . . . . ?
Cu1 N1 C3 C2 179.6(2) . . . . ?
C3' N1 C3 C4 -175.7(3) . . . . ?
Cu1 N1 C3 C4 3.1(4) . . . . ?
C1 C2 C3 N1 -1.3(5) . . . . ?
C1 C2 C3 C4 174.9(3) . . . . ?
C5 N2 C4 C3 -122.2(4) . . . . ?
N3 N2 C4 C3 67.0(4) . . . . ?
N1 C3 C4 N2 -56.3(4) . . . . ?
C2 C3 C4 N2 127.3(3) . . . . ?
N2 N3 C7 C6 -2.2(3) . . . . ?
Cu1 N3 C7 C6 -169.3(2) . . . . ?
N2 N3 C7 C8 177.1(3) . . . . ?
Cu1 N3 C7 C8 10.0(5) . . . . ?
N3 C7 C6 C5 1.4(4) . . . . ?
C8 C7 C6 C5 -177.8(3) . . . . ?
N3 N2 C5 C6 -1.2(4) . . . . ?
C4 N2 C5 C6 -172.7(3) . . . . ?
N3 N2 C5 C14 177.3(3) . . . . ?
C4 N2 C5 C14 5.8(5) . . . . ?
C7 C6 C5 N2 -0.1(4) . . . . ?
C7 C6 C5 C14 -178.6(3) . . . . ?
N2 C5 C14 C15 46.5(5) . . . . ?
C6 C5 C14 C15 -135.3(4) . . . . ?
N2 C5 C14 C19 -135.7(4) . . . . ?
C6 C5 C14 C19 42.5(5) . . . . ?
C15 C14 C19 C18 -0.7(6) . . . . ?
C5 C14 C19 C18 -178.6(4) . . . . ?
C14 C19 C18 C17 -0.1(7) . . . . ?
C19 C18 C17 C16 0.4(8) . . . . ?
C18 C17 C16 C15 0.2(8) . . . . ?
C19 C14 C15 C16 1.2(6) . . . . ?
C5 C14 C15 C16 179.0(3) . . . . ?
C17 C16 C15 C14 -1.0(7) . . . . ?
N3 C7 C8 C13 141.5(3) . . . . ?
C6 C7 C8 C13 -39.3(5) . . . . ?
N3 C7 C8 C9 -38.9(5) . . . . ?
C6 C7 C8 C9 140.3(4) . . . . ?
C13 C8 C9 C10 -2.0(5) . . . . ?
C7 C8 C9 C10 178.4(3) . . . . ?
C8 C9 C10 C11 1.3(6) . . . . ?
C9 C10 C11 C12 0.2(6) . . . . ?
C10 C11 C12 C13 -1.1(6) . . . . ?
C11 C12 C13 C8 0.4(6) . . . . ?
C9 C8 C13 C12 1.1(5) . . . . ?
C7 C8 C13 C12 -179.3(3) . . . . ?
C5' N2' C4' C3' -123.5(3) . . . . ?
N3' N2' C4' C3' 68.7(4) . . . . ?
N1 C3' C4' N2' -57.3(4) . . . . ?
C2' C3' C4' N2' 125.9(3) . . . . ?
N2' N3' C7' C6' -1.7(4) . . . . ?
Cu1 N3' C7' C6' -169.1(2) . . . . ?
N2' N3' C7' C8' 176.6(3) . . . . ?
Cu1 N3' C7' C8' 9.2(5) . . . . ?
C5' C6' C7' N3' 1.1(4) . . . . ?
C5' C6' C7' C8' -177.1(3) . . . . ?
N3' C7' C8' C13' 145.9(4) . . . . ?
C6' C7' C8' C13' -36.2(5) . . . . ?
N3' C7' C8' C9' -37.9(5) . . . . ?
C6' C7' C8' C9' 140.0(4) . . . . ?
C9' C8' C13' C12' 1.3(6) . . . . ?
C7' C8' C13' C12' 177.7(4) . . . . ?
C8' C13' C12' C11' 0.2(7) . . . . ?
C13' C12' C11' C10' -1.0(7) . . . . ?
C12' C11' C10' C9' 0.3(7) . . . . ?
C11' C10' C9' C8' 1.3(6) . . . . ?
C13' C8' C9' C10' -2.1(6) . . . . ?
C7' C8' C9' C10' -178.4(3) . . . . ?
N3' N2' C5' C6' -1.1(4) . . . . ?
C4' N2' C5' C6' -169.7(3) . . . . ?
N3' N2' C5' C14' 179.1(3) . . . . ?
C4' N2' C5' C14' 10.4(5) . . . . ?
C7' C6' C5' N2' 0.0(4) . . . . ?
C7' C6' C5' C14' 179.9(3) . . . . ?
N2' C5' C14' C15' 46.3(5) . . . . ?
C6' C5' C14' C15' -133.5(4) . . . . ?
N2' C5' C14' C19' -136.5(3) . . . . ?
C6' C5' C14' C19' 43.6(5) . . . . ?
C19' C14' C15' C16' 1.4(5) . . . . ?
C5' C14' C15' C16' 178.6(3) . . . . ?
C14' C15' C16' C17' -0.5(6) . . . . ?
C15' C16' C17' C18' -0.8(6) . . . . ?
C16' C17' C18' C19' 1.2(6) . . . . ?
C17' C18' C19' C14' -0.2(6) . . . . ?
C15' C14' C19' C18' -1.1(5) . . . . ?
C5' C14' C19' C18' -178.3(3) . . . . ?

_refine_diff_density_max         0.431
_refine_diff_density_min         -0.344
_refine_diff_density_rms         0.049

####################################################################### 
# 
# 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_C:\Users\cassiem\Desktop\WORK_T~2\solve1
_database_code_depnum_ccdc_archive 'CCDC 2034904'
loop_
_audit_author_name
_audit_author_address
'TSHILIDZI MAKHADO'
;North West University
South Africa
;
_audit_update_record             
;
2020-10-01 deposited with the CCDC.	2021-04-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            C2
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H45 Cu F6 N5 P'
_chemical_formula_sum            'C29 H45 Cu F6 N5 P'
_chemical_formula_weight         672.21

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   11.3822(11)
_cell_length_b                   15.6386(14)
_cell_length_c                   18.2425(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3247.2(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9915
_cell_measurement_theta_min      3.14
_cell_measurement_theta_max      26.36

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_F_000             1408
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.576
_exptl_crystal_size_mid          0.131
_exptl_crystal_size_min          0.117
_exptl_absorpt_coefficient_mu    0.783
_shelx_estimated_absorpt_T_min   0.859
_shelx_estimated_absorpt_T_max   0.859
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.859
_exptl_absorpt_correction_T_max  0.859
_exptl_absorpt_process_details   'symmetry-related measurement'

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25574
_diffrn_reflns_av_unetI/netI     0.0863
_diffrn_reflns_av_R_equivalents  0.1508
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.145
_diffrn_reflns_theta_max         25.028
_diffrn_reflns_theta_full        25.028
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5730
_reflns_number_gt                5245
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.780
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3 (Bruker, 2017)'
_computing_cell_refinement       'SAINT V8.37A (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.37A (Bruker, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'X-Seed (Barbour, 2001; Atwood & Barbour, 2003)'
_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     
'w=1/[σ²(Fo²)+(0.0704P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2001 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.000(9)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5730
_refine_ls_number_parameters     391
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0480
_refine_ls_wR_factor_ref         0.1224
_refine_ls_wR_factor_gt          0.1193
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.88709(5) 0.94910(3) 0.20769(3) 0.02343(18) Uani 1 1 d . . . . .
P1 P 0.62483(14) 0.35880(8) 0.33663(8) 0.0339(3) Uani 1 1 d . . . . .
N3 N 0.8382(3) 0.8884(2) 0.2942(2) 0.0215(8) Uani 1 1 d . . . . .
N1 N 0.8757(4) 0.8403(2) 0.1396(2) 0.0251(9) Uani 1 1 d . . . . .
N3' N 0.9295(4) 1.0223(2) 0.1263(2) 0.0248(9) Uani 1 1 d . . . . .
N2' N 0.9789(4) 0.9852(2) 0.0657(2) 0.0225(8) Uani 1 1 d . . . . .
C10' C 0.8914(5) 1.1010(3) 0.0266(3) 0.0277(10) Uani 1 1 d . . . . .
H10' H 0.862974 1.144602 -0.003218 0.033 Uiso 1 1 calc R U . . .
C13' C 0.8923(6) 1.1843(3) 0.2147(3) 0.0420(13) Uani 1 1 d . . . . .
H13A H 0.926383 1.136686 0.240213 0.063 Uiso 1 1 calc R U . . .
H13B H 0.848705 1.218885 0.248608 0.063 Uiso 1 1 calc R U . . .
H13C H 0.953518 1.217976 0.192864 0.063 Uiso 1 1 calc R U . . .
C11 C 0.8849(5) 0.8823(3) 0.3621(2) 0.0231(9) Uani 1 1 d . . . . .
F4 F 0.7340(3) 0.3873(3) 0.2879(2) 0.0607(10) Uani 1 1 d . . . . .
N2 N 0.7767(3) 0.8128(2) 0.2837(2) 0.0229(8) Uani 1 1 d . . . . .
F2 F 0.6698(3) 0.4205(2) 0.40135(19) 0.0520(9) Uani 1 1 d . . . . .
F3 F 0.5496(4) 0.4356(2) 0.3038(2) 0.0592(10) Uani 1 1 d . . . . .
C10 C 0.8537(4) 0.8045(3) 0.3932(3) 0.0254(10) Uani 1 1 d . . . . .
H10 H 0.874934 0.785152 0.439512 0.030 Uiso 1 1 calc R U . . .
C11' C 0.8758(4) 1.0938(3) 0.1028(3) 0.0243(10) Uani 1 1 d . . . . .
F6 F 0.5153(3) 0.3314(2) 0.3861(2) 0.0569(10) Uani 1 1 d . . . . .
F1 F 0.5795(4) 0.2983(2) 0.2721(2) 0.0614(11) Uani 1 1 d . . . . .
F5 F 0.6993(4) 0.2830(2) 0.3710(3) 0.0656(12) Uani 1 1 d . . . . .
C9 C 0.7858(4) 0.7612(3) 0.3430(3) 0.0216(10) Uani 1 1 d . . . . .
C6' C 1.1343(5) 1.0171(3) -0.0781(3) 0.0372(13) Uani 1 1 d . . . . .
H6'1 H 1.158709 1.073573 -0.064230 0.056 Uiso 1 1 calc R U . . .
H6'2 H 1.158789 1.005830 -0.127573 0.056 Uiso 1 1 calc R U . . .
H6'3 H 1.169436 0.975971 -0.045808 0.056 Uiso 1 1 calc R U . . .
C15 C 1.0642(5) 0.9734(4) 0.3459(3) 0.0431(14) Uani 1 1 d . . . . .
H15A H 1.113520 0.923578 0.344298 0.065 Uiso 1 1 calc R U . . .
H15B H 1.107647 1.020483 0.365987 0.065 Uiso 1 1 calc R U . . .
H15C H 1.038839 0.987385 0.297163 0.065 Uiso 1 1 calc R U . . .
C9' C 0.9570(4) 1.0309(3) 0.0043(3) 0.0253(10) Uani 1 1 d . . . . .
C4 C 0.7120(5) 0.8027(3) 0.2155(3) 0.0293(11) Uani 1 1 d . . . . .
H4A H 0.669174 0.855073 0.205389 0.035 Uiso 1 1 calc R U . . .
H4B H 0.654990 0.757116 0.221265 0.035 Uiso 1 1 calc R U . . .
C15' C 0.7058(5) 1.1034(4) 0.1901(3) 0.0411(14) Uani 1 1 d . . . . .
H15D H 0.656354 1.080228 0.152352 0.062 Uiso 1 1 calc R U . . .
H15E H 0.661122 1.142314 0.219755 0.062 Uiso 1 1 calc R U . . .
H15F H 0.735077 1.057749 0.220182 0.062 Uiso 1 1 calc R U . . .
C8' C 1.0007(5) 1.0106(3) -0.0731(3) 0.0271(10) Uani 1 1 d . . . . .
C6 C 0.5964(5) 0.6767(3) 0.3550(3) 0.0379(13) Uani 1 1 d . . . . .
H6A H 0.565491 0.702631 0.311363 0.057 Uiso 1 1 calc R U . . .
H6B H 0.574934 0.710534 0.396828 0.057 Uiso 1 1 calc R U . . .
H6C H 0.564589 0.620159 0.360210 0.057 Uiso 1 1 calc R U . . .
C4' C 1.0386(4) 0.9022(3) 0.0752(3) 0.0258(10) Uani 1 1 d . . . . .
H4'1 H 1.088906 0.904654 0.118009 0.031 Uiso 1 1 calc R U . . .
H4'2 H 1.087637 0.890910 0.032775 0.031 Uiso 1 1 calc R U . . .
C5 C 0.7772(5) 0.6318(3) 0.4204(3) 0.0360(13) Uani 1 1 d . . . . .
H5A H 0.746100 0.575044 0.425526 0.054 Uiso 1 1 calc R U . . .
H5B H 0.752881 0.666039 0.461329 0.054 Uiso 1 1 calc R U . . .
H5C H 0.861449 0.629268 0.418872 0.054 Uiso 1 1 calc R U . . .
C14' C 0.7591(7) 1.2282(3) 0.1125(4) 0.0469(16) Uani 1 1 d . . . . .
H14A H 0.821464 1.257585 0.087628 0.070 Uiso 1 1 calc R U . . .
H14B H 0.721624 1.266531 0.146326 0.070 Uiso 1 1 calc R U . . .
H14C H 0.702638 1.208332 0.077367 0.070 Uiso 1 1 calc R U . . .
C7 C 0.7689(6) 0.6141(3) 0.2869(3) 0.0429(14) Uani 1 1 d . . . . .
H7A H 0.733587 0.633733 0.242202 0.064 Uiso 1 1 calc R U . . .
H7B H 0.744076 0.556553 0.296649 0.064 Uiso 1 1 calc R U . . .
H7C H 0.852917 0.615626 0.282207 0.064 Uiso 1 1 calc R U . . .
C12' C 0.8099(5) 1.1514(3) 0.1548(3) 0.0288(11) Uani 1 1 d . . . . .
C2' C 0.9451(6) 0.7592(3) 0.0380(3) 0.0434(15) Uani 1 1 d . . . . .
H2' H 0.999408 0.751600 0.000510 0.052 Uiso 1 1 calc R U . . .
C2 C 0.7786(6) 0.7122(3) 0.1072(3) 0.0422(15) Uani 1 1 d . . . . .
H2 H 0.719009 0.672730 0.115723 0.051 Uiso 1 1 calc R U . . .
C1 C 0.8566(7) 0.7002(3) 0.0499(3) 0.053(2) Uani 1 1 d . . . . .
H1 H 0.849432 0.652763 0.019469 0.063 Uiso 1 1 calc R U . . .
C3 C 0.7901(5) 0.7826(3) 0.1513(3) 0.0283(11) Uani 1 1 d . . . . .
C12 C 0.9566(4) 0.9552(3) 0.3942(3) 0.0274(10) Uani 1 1 d . . . . .
C3' C 0.9506(5) 0.8306(3) 0.0841(3) 0.0284(11) Uani 1 1 d . . . . .
C8 C 0.7315(4) 0.6715(3) 0.3495(3) 0.0260(11) Uani 1 1 d . . . . .
C5' C 0.9610(5) 0.9213(3) -0.0989(3) 0.0365(12) Uani 1 1 d . . . . .
H5'1 H 0.998165 0.878306 -0.069324 0.055 Uiso 1 1 calc R U . . .
H5'2 H 0.982861 0.913318 -0.149279 0.055 Uiso 1 1 calc R U . . .
H5'3 H 0.877243 0.916534 -0.094193 0.055 Uiso 1 1 calc R U . . .
C7' C 0.9477(6) 1.0758(4) -0.1255(3) 0.0447(15) Uani 1 1 d . . . . .
H7'1 H 0.863598 1.070891 -0.124759 0.067 Uiso 1 1 calc R U . . .
H7'2 H 0.975977 1.065281 -0.174209 0.067 Uiso 1 1 calc R U . . .
H7'3 H 0.969959 1.132354 -0.110454 0.067 Uiso 1 1 calc R U . . .
C14 C 0.8796(6) 1.0354(3) 0.4000(4) 0.0446(14) Uani 1 1 d . . . . .
H14D H 0.841749 1.045727 0.353804 0.067 Uiso 1 1 calc R U . . .
H14E H 0.927647 1.083640 0.412594 0.067 Uiso 1 1 calc R U . . .
H14F H 0.821070 1.027024 0.437239 0.067 Uiso 1 1 calc R U . . .
C13 C 0.9991(6) 0.9309(4) 0.4716(3) 0.0468(15) Uani 1 1 d . . . . .
H13D H 0.932734 0.916827 0.501699 0.070 Uiso 1 1 calc R U . . .
H13E H 1.040551 0.978330 0.492777 0.070 Uiso 1 1 calc R U . . .
H13F H 1.050667 0.882451 0.468503 0.070 Uiso 1 1 calc R U . . .


_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 1.924(4) . ?
Cu1 N3' 1.935(4) . ?
Cu1 N1 2.111(4) . ?
P1 F5 1.587(4) . ?
P1 F3 1.592(4) . ?
P1 F4 1.592(4) . ?
P1 F1 1.596(4) . ?
P1 F6 1.597(4) . ?
P1 F2 1.608(4) . ?
N3 C11 1.350(6) . ?
N3 N2 1.387(5) . ?
N1 C3' 1.331(7) . ?
N1 C3 1.345(6) . ?
N3' C11' 1.345(6) . ?
N3' N2' 1.370(6) . ?
N2' C9' 1.352(6) . ?
N2' C4' 1.475(5) . ?
C10' C9' 1.388(7) . ?
C10' C11' 1.405(6) . ?
C13' C12' 1.530(8) . ?
C11 C10 1.389(6) . ?
C11 C12 1.519(6) . ?
N2 C9 1.354(6) . ?
N2 C4 1.454(7) . ?
C10 C9 1.376(7) . ?
C11' C12' 1.508(7) . ?
C9 C8 1.538(6) . ?
C6' C8' 1.527(8) . ?
C15 C12 1.536(7) . ?
C9' C8' 1.530(7) . ?
C4 C3 1.504(7) . ?
C15' C12' 1.544(7) . ?
C8' C7' 1.522(7) . ?
C8' C5' 1.542(7) . ?
C6 C8 1.543(7) . ?
C4' C3' 1.511(7) . ?
C5 C8 1.526(7) . ?
C14' C12' 1.539(7) . ?
C7 C8 1.514(7) . ?
C2' C1 1.383(9) . ?
C2' C3' 1.400(7) . ?
C2 C3 1.370(7) . ?
C2 C1 1.384(9) . ?
C12 C14 1.534(7) . ?
C12 C13 1.540(7) . ?

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 N3' 173.22(15) . . ?
N3 Cu1 N1 93.86(15) . . ?
N3' Cu1 N1 92.32(15) . . ?
F5 P1 F3 178.8(2) . . ?
F5 P1 F4 90.8(2) . . ?
F3 P1 F4 89.9(2) . . ?
F5 P1 F1 91.2(2) . . ?
F3 P1 F1 89.7(2) . . ?
F4 P1 F1 90.3(2) . . ?
F5 P1 F6 89.6(2) . . ?
F3 P1 F6 89.7(2) . . ?
F4 P1 F6 179.2(2) . . ?
F1 P1 F6 90.3(2) . . ?
F5 P1 F2 89.4(2) . . ?
F3 P1 F2 89.7(2) . . ?
F4 P1 F2 89.7(2) . . ?
F1 P1 F2 179.4(2) . . ?
F6 P1 F2 89.7(2) . . ?
C11 N3 N2 105.4(3) . . ?
C11 N3 Cu1 132.3(3) . . ?
N2 N3 Cu1 116.9(3) . . ?
C3' N1 C3 120.6(4) . . ?
C3' N1 Cu1 120.0(3) . . ?
C3 N1 Cu1 119.4(3) . . ?
C11' N3' N2' 106.3(4) . . ?
C11' N3' Cu1 128.6(3) . . ?
N2' N3' Cu1 118.1(3) . . ?
C9' N2' N3' 111.7(3) . . ?
C9' N2' C4' 130.3(4) . . ?
N3' N2' C4' 117.8(4) . . ?
C9' C10' C11' 107.1(4) . . ?
N3 C11 C10 109.6(4) . . ?
N3 C11 C12 120.8(4) . . ?
C10 C11 C12 129.5(4) . . ?
C9 N2 N3 111.0(4) . . ?
C9 N2 C4 131.1(4) . . ?
N3 N2 C4 117.8(4) . . ?
C9 C10 C11 107.6(4) . . ?
N3' C11' C10' 109.0(4) . . ?
N3' C11' C12' 121.4(4) . . ?
C10' C11' C12' 129.5(4) . . ?
N2 C9 C10 106.3(4) . . ?
N2 C9 C8 125.1(4) . . ?
C10 C9 C8 128.6(4) . . ?
N2' C9' C10' 105.9(4) . . ?
N2' C9' C8' 126.5(4) . . ?
C10' C9' C8' 127.6(4) . . ?
N2 C4 C3 112.9(4) . . ?
C7' C8' C6' 108.2(5) . . ?
C7' C8' C9' 108.1(4) . . ?
C6' C8' C9' 111.4(4) . . ?
C7' C8' C5' 107.4(4) . . ?
C6' C8' C5' 109.5(4) . . ?
C9' C8' C5' 112.0(4) . . ?
N2' C4' C3' 111.1(4) . . ?
C11' C12' C13' 110.2(4) . . ?
C11' C12' C14' 109.8(4) . . ?
C13' C12' C14' 109.0(4) . . ?
C11' C12' C15' 110.8(4) . . ?
C13' C12' C15' 109.6(4) . . ?
C14' C12' C15' 107.5(5) . . ?
C1 C2' C3' 118.1(5) . . ?
C3 C2 C1 119.4(5) . . ?
C2' C1 C2 119.7(5) . . ?
N1 C3 C2 121.0(5) . . ?
N1 C3 C4 114.3(4) . . ?
C2 C3 C4 124.7(5) . . ?
C11 C12 C14 109.5(4) . . ?
C11 C12 C15 110.2(4) . . ?
C14 C12 C15 110.1(5) . . ?
C11 C12 C13 109.8(4) . . ?
C14 C12 C13 108.6(5) . . ?
C15 C12 C13 108.7(5) . . ?
N1 C3' C2' 121.2(5) . . ?
N1 C3' C4' 115.0(4) . . ?
C2' C3' C4' 123.8(5) . . ?
C7 C8 C5 107.5(4) . . ?
C7 C8 C9 111.7(4) . . ?
C5 C8 C9 107.5(4) . . ?
C7 C8 C6 111.1(5) . . ?
C5 C8 C6 107.9(4) . . ?
C9 C8 C6 111.0(4) . . ?

_refine_diff_density_max         1.054
_refine_diff_density_min         -0.694
_refine_diff_density_rms         0.086

