# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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. 
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#######################################################################

data_kh_v089_2m

_database_code_depnum_ccdc_archive 'CCDC 1994090'
loop_
_audit_author_name
_audit_author_address
'Christoph Wolper'
;Universitaet Duisburg Essen
Germany
;
_audit_update_record             
;
2020-04-01 deposited with the CCDC.	2020-07-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H6 Cu F17 N2'
_chemical_formula_weight         696.84

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   12.2119(18)
_cell_length_b                   20.738(3)
_cell_length_c                   18.601(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.689(4)
_cell_angle_gamma                90
_cell_volume                     4595.6(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9601
_cell_measurement_theta_min      3.24
_cell_measurement_theta_max      80.38

_exptl_crystal_description       tablet
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.014
_exptl_crystal_F_000             2720
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.388
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.088
_exptl_absorpt_coefficient_mu    2.847
_shelx_estimated_absorpt_T_min   0.405
_shelx_estimated_absorpt_T_max   0.788
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.54
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   
; 
 SADABS
 R.H. Blessing, Acta Cryst. (1995) A51 33-38 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed tube'
_diffrn_source_type              'INCOATEC I\mS 3.0'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_measurement_device_type  'Bruker D8 Venture (Photon II detector)'
_diffrn_measurement_method       'Data collection strategy APEX 3/Queen'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_reflns_number            144722
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.236
_diffrn_reflns_theta_max         80.719
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10029
_reflns_number_gt                9638
_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       'Bruker APEX3(v2017.3-0)'
_computing_cell_refinement       'Bruker APEX3(v2017.3-0)'
_computing_data_reduction        'Bruker APEX3(v2017.3-0)'
_computing_structure_solution    'Bruker APEX3(v2017.3-0)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'ORTEP/PLATON (Spek)'
_computing_publication_material  'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'

_refine_special_details          
;
 Treatment of hydrogen atoms:    
 Riding model on idealized geometries 
 with the 1.2 fold isotropic displacement 
 parameters of the equivalent Uij of the 
 corresponding carbon atom.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0431P)²+2.9491P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   diffmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10029
_refine_ls_number_parameters     775
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0310
_refine_ls_R_factor_gt           0.0300
_refine_ls_wR_factor_ref         0.0834
_refine_ls_wR_factor_gt          0.0826
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_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_1 Cu 0.96433(2) 0.25218(2) 0.58724(2) 0.01543(6) Uani 1 1 d . . . . .
F1_1 F 0.72904(8) 0.25599(4) 0.36245(5) 0.02132(18) Uani 1 1 d . . . . .
F2_1 F 0.64239(7) 0.14861(5) 0.40143(5) 0.02618(19) Uani 1 1 d . . . . .
F3_1 F 0.77186(8) 0.08053(4) 0.44440(5) 0.02305(18) Uani 1 1 d . . . . .
F4_1 F 0.78240(8) 0.13596(4) 0.34903(5) 0.0270(2) Uani 1 1 d . . . . .
F5_1 F 0.64529(8) 0.36462(5) 0.40785(6) 0.0311(2) Uani 1 1 d . . . . .
F6_1 F 0.78135(8) 0.42908(4) 0.45079(5) 0.0281(2) Uani 1 1 d . . . . .
F7_1 F 0.78327(9) 0.37490(4) 0.35336(5) 0.0279(2) Uani 1 1 d . . . . .
F8_1 F 0.72934(7) 0.15324(4) 0.60636(5) 0.02504(19) Uani 1 1 d . . . . .
F9_1 F 0.74317(8) 0.04806(5) 0.69269(5) 0.0279(2) Uani 1 1 d . . . . .
F10_1 F 0.91196(8) -0.03906(4) 0.69700(5) 0.02489(19) Uani 1 1 d . . . . .
F11_1 F 1.06661(8) -0.01848(5) 0.61407(5) 0.0282(2) Uani 1 1 d . . . . .
F12_1 F 1.05362(7) 0.08749(5) 0.52844(5) 0.02558(19) Uani 1 1 d . . . . .
F13_1 F 0.72154(7) 0.34885(4) 0.60669(5) 0.02548(19) Uani 1 1 d . . . . .
F14_1 F 0.73538(7) 0.44698(5) 0.70297(5) 0.02646(19) Uani 1 1 d . . . . .
F15_1 F 0.90827(7) 0.53337(4) 0.71833(5) 0.02333(18) Uani 1 1 d . . . . .
F16_1 F 1.06702(7) 0.51836(4) 0.63816(5) 0.02619(19) Uani 1 1 d . . . . .
F17_1 F 1.05468(7) 0.41883(5) 0.54297(5) 0.02558(19) Uani 1 1 d . . . . .
N1_1 N 0.88790(9) 0.18198(6) 0.52589(6) 0.0154(2) Uani 1 1 d . . . . .
N2_1 N 0.88733(9) 0.32429(6) 0.52988(6) 0.0159(2) Uani 1 1 d . . . . .
C1_1 C 0.81757(11) 0.19305(7) 0.46219(7) 0.0151(2) Uani 1 1 d . . . . .
C2_1 C 0.79523(12) 0.25489(6) 0.43214(8) 0.0166(3) Uani 1 1 d . . . . .
C3_1 C 0.81826(11) 0.31541(7) 0.46508(7) 0.0158(3) Uani 1 1 d . . . . .
C4_1 C 0.75286(12) 0.13885(7) 0.41383(8) 0.0180(3) Uani 1 1 d . . . . .
C5_1 C 0.75645(12) 0.37163(7) 0.41892(8) 0.0199(3) Uani 1 1 d . . . . .
C6_1 C 0.89017(11) 0.12263(6) 0.56445(7) 0.0145(2) Uani 1 1 d . . . . .
C7_1 C 0.81282(11) 0.11095(7) 0.60746(8) 0.0170(3) Uani 1 1 d . . . . .
C8_1 C 0.81942(11) 0.05721(7) 0.65200(8) 0.0186(3) Uani 1 1 d . . . . .
C9_1 C 0.90520(12) 0.01325(7) 0.65437(8) 0.0186(3) Uani 1 1 d . . . . .
C10_1 C 0.98390(12) 0.02396(7) 0.61226(8) 0.0191(3) Uani 1 1 d . . . . .
C11_1 C 0.97627(11) 0.07810(7) 0.56846(8) 0.0170(3) Uani 1 1 d . . . . .
C12_1 C 0.88754(11) 0.38128(6) 0.57208(7) 0.0150(2) Uani 1 1 d . . . . .
C13_1 C 0.80731(11) 0.39048(7) 0.61368(8) 0.0172(3) Uani 1 1 d . . . . .
C14_1 C 0.81368(11) 0.44078(7) 0.66320(8) 0.0182(3) Uani 1 1 d . . . . .
C15_1 C 0.90173(12) 0.48389(7) 0.67165(8) 0.0176(3) Uani 1 1 d . . . . .
C16_1 C 0.98289(11) 0.47617(7) 0.63067(8) 0.0183(3) Uani 1 1 d . . . . .
C17_1 C 0.97536(11) 0.42547(7) 0.58191(8) 0.0173(3) Uani 1 1 d . . . . .
C18_1 C 1.08042(12) 0.21699(7) 0.68004(8) 0.0221(3) Uani 1 1 d . . . . .
H18_1 H 1.120404 0.195623 0.648594 0.027 Uiso 1 1 calc R U . . .
C19_1 C 1.07798(12) 0.28482(7) 0.68259(8) 0.0226(3) Uani 1 1 d . . . . .
H19_1 H 1.116418 0.309631 0.652964 0.027 Uiso 1 1 calc R U . . .
C20_1 C 1.01793(14) 0.31558(8) 0.72957(9) 0.0282(3) Uani 1 1 d . . . . .
H20_1 H 1.017819 0.361295 0.732801 0.034 Uiso 1 1 calc R U . . .
C21_1 C 0.95945(15) 0.27952(10) 0.77074(9) 0.0340(4) Uani 1 1 d . . . . .
H21_1 H 0.917053 0.300509 0.801003 0.041 Uiso 1 1 calc R U . . .
C22_1 C 0.96218(15) 0.21175(10) 0.76822(9) 0.0332(4) Uani 1 1 d . . . . .
H22_1 H 0.921752 0.187177 0.796856 0.040 Uiso 1 1 calc R U . . .
C23_1 C 1.02298(14) 0.18102(8) 0.72459(9) 0.0273(3) Uani 1 1 d . . . . .
H23_1 H 1.026435 0.135262 0.724365 0.033 Uiso 1 1 calc R U . . .
Cu1_2 Cu 0.84522(2) 0.24449(2) 0.13181(2) 0.01538(6) Uani 1 1 d . . . . .
F1_2 F 0.65046(10) 0.23806(5) -0.10466(5) 0.0324(2) Uani 1 1 d . . . . .
F2_2 F 0.59956(7) 0.12334(4) -0.08790(5) 0.02437(19) Uani 1 1 d . . . . .
F3_2 F 0.73278(7) 0.06484(4) -0.02870(5) 0.02355(18) Uani 1 1 d . . . . .
F4_2 F 0.76286(8) 0.12722(5) -0.11474(5) 0.0300(2) Uani 1 1 d . . . . .
F5_2 F 0.59954(8) 0.35398(5) -0.09483(5) 0.02663(19) Uani 1 1 d . . . . .
F6_2 F 0.73530(8) 0.41422(4) -0.04255(5) 0.02573(19) Uani 1 1 d . . . . .
F7_2 F 0.76110(9) 0.34550(5) -0.12358(5) 0.0320(2) Uani 1 1 d . . . . .
F8_2 F 0.74062(7) 0.09131(4) 0.17375(5) 0.02147(17) Uani 1 1 d . . . . .
F9_2 F 0.86005(8) -0.01455(4) 0.22592(5) 0.0271(2) Uani 1 1 d . . . . .
F10_2 F 1.03961(8) -0.05053(4) 0.17112(6) 0.0298(2) Uani 1 1 d . . . . .
F11_2 F 1.09634(7) 0.01961(5) 0.06043(5) 0.0296(2) Uani 1 1 d . . . . .
F12_2 F 0.97656(8) 0.12506(5) 0.00744(5) 0.0280(2) Uani 1 1 d . . . . .
F13_2 F 0.73837(7) 0.40304(4) 0.15945(5) 0.02307(18) Uani 1 1 d . . . . .
F14_2 F 0.85509(8) 0.51229(4) 0.19951(5) 0.0292(2) Uani 1 1 d . . . . .
F15_2 F 1.03526(8) 0.54177(5) 0.14206(6) 0.0347(2) Uani 1 1 d . . . . .
F16_2 F 1.09802(8) 0.46038(5) 0.04347(6) 0.0327(2) Uani 1 1 d . . . . .
F17_2 F 0.98132(8) 0.35079(5) 0.00268(5) 0.0307(2) Uani 1 1 d . . . . .
N1_2 N 0.79850(10) 0.16991(6) 0.06543(6) 0.0167(2) Uani 1 1 d . . . . .
N2_2 N 0.79896(10) 0.31460(6) 0.06053(6) 0.0173(2) Uani 1 1 d . . . . .
C1_2 C 0.74415(11) 0.17894(7) -0.00366(8) 0.0180(3) Uani 1 1 d . . . . .
C2_2 C 0.71239(13) 0.23980(7) -0.03401(8) 0.0221(3) Uani 1 1 d . . . . .
C3_2 C 0.74473(12) 0.30195(7) -0.00792(8) 0.0186(3) Uani 1 1 d . . . . .
C4_2 C 0.70969(12) 0.12306(7) -0.05913(8) 0.0204(3) Uani 1 1 d . . . . .
C5_2 C 0.71001(12) 0.35464(7) -0.06764(8) 0.0216(3) Uani 1 1 d . . . . .
C6_2 C 0.85516(11) 0.11129(7) 0.08861(7) 0.0164(3) Uani 1 1 d . . . . .
C7_2 C 0.82778(11) 0.07420(7) 0.14472(8) 0.0168(3) Uani 1 1 d . . . . .
C8_2 C 0.88875(12) 0.01999(7) 0.17205(8) 0.0195(3) Uani 1 1 d . . . . .
C9_2 C 0.97990(12) 0.00152(7) 0.14404(8) 0.0216(3) Uani 1 1 d . . . . .
C10_2 C 1.00888(11) 0.03745(8) 0.08865(8) 0.0213(3) Uani 1 1 d . . . . .
C11_2 C 0.94739(12) 0.09149(7) 0.06184(8) 0.0197(3) Uani 1 1 d . . . . .
C12_2 C 0.85578(11) 0.37415(7) 0.07896(8) 0.0175(3) Uani 1 1 d . . . . .
C13_2 C 0.82601(11) 0.41667(7) 0.12944(8) 0.0182(3) Uani 1 1 d . . . . .
C14_2 C 0.88571(12) 0.47269(7) 0.15070(8) 0.0212(3) Uani 1 1 d . . . . .
C15_2 C 0.97785(13) 0.48748(7) 0.12209(9) 0.0244(3) Uani 1 1 d . . . . .
C16_2 C 1.00983(12) 0.44577(8) 0.07268(9) 0.0241(3) Uani 1 1 d . . . . .
C17_2 C 0.94978(12) 0.39001(8) 0.05176(8) 0.0215(3) Uani 1 1 d . . . . .
C18_2 C 0.93797(13) 0.20917(8) 0.23377(8) 0.0253(3) Uani 1 1 d . . . . .
H18_2 H 0.889484 0.173762 0.236015 0.030 Uiso 1 1 calc R U . . .
C19_2 C 0.90541(13) 0.27200(9) 0.24701(8) 0.0254(3) Uani 1 1 d . . . . .
H19_2 H 0.832525 0.279706 0.255359 0.031 Uiso 1 1 calc R U . . .
C20_2 C 0.97970(14) 0.32344(8) 0.24802(8) 0.0265(3) Uani 1 1 d . . . . .
H20_2 H 0.959367 0.365497 0.260594 0.032 Uiso 1 1 calc R U . . .
C21_2 C 1.08180(14) 0.31323(9) 0.23087(9) 0.0293(3) Uani 1 1 d . . . . .
H21_2 H 1.131206 0.348551 0.230447 0.035 Uiso 1 1 calc R U . . .
C22_2 C 1.11402(14) 0.25140(8) 0.21399(10) 0.0271(3) Uani 1 1 d . . . . .
H22_2 H 1.183920 0.245268 0.200458 0.033 Uiso 1 1 calc R U . . .
C23_2 C 1.04508(14) 0.19916(8) 0.21683(9) 0.0292(3) Uani 1 1 d . . . . .
H23_2 H 1.068759 0.156918 0.207597 0.035 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_1 N2_1 1.9539(12) . ?
Cu1_1 N1_1 1.9557(12) . ?
Cu1_1 C18_1 2.1088(14) . ?
Cu1_1 C19_1 2.1092(15) . ?
F1_1 C2_1 1.3688(17) . ?
F2_1 C4_1 1.3332(17) . ?
F3_1 C4_1 1.3349(17) . ?
F4_1 C4_1 1.3332(16) . ?
F5_1 C5_1 1.3354(17) . ?
F6_1 C5_1 1.3357(17) . ?
F7_1 C5_1 1.3322(17) . ?
F8_1 C7_1 1.3416(16) . ?
F9_1 C8_1 1.3362(16) . ?
F10_1 C9_1 1.3356(16) . ?
F11_1 C10_1 1.3344(16) . ?
F12_1 C11_1 1.3392(16) . ?
F13_1 C13_1 1.3413(16) . ?
F14_1 C14_1 1.3374(16) . ?
F15_1 C15_1 1.3353(16) . ?
F16_1 C16_1 1.3333(16) . ?
F17_1 C17_1 1.3380(16) . ?
N1_1 C1_1 1.3218(18) . ?
N1_1 C6_1 1.4218(17) . ?
N2_1 C3_1 1.3234(18) . ?
N2_1 C12_1 1.4186(17) . ?
C1_1 C2_1 1.4017(19) . ?
C1_1 C4_1 1.5442(18) . ?
C2_1 C3_1 1.3980(19) . ?
C3_1 C5_1 1.5431(19) . ?
C6_1 C7_1 1.3869(19) . ?
C6_1 C11_1 1.3890(19) . ?
C7_1 C8_1 1.380(2) . ?
C8_1 C9_1 1.382(2) . ?
C9_1 C10_1 1.385(2) . ?
C10_1 C11_1 1.378(2) . ?
C12_1 C13_1 1.3886(19) . ?
C12_1 C17_1 1.3919(19) . ?
C13_1 C14_1 1.382(2) . ?
C14_1 C15_1 1.381(2) . ?
C15_1 C16_1 1.386(2) . ?
C16_1 C17_1 1.378(2) . ?
C18_1 C19_1 1.408(2) . ?
C18_1 C23_1 1.411(2) . ?
C19_1 C20_1 1.411(2) . ?
C20_1 C21_1 1.377(3) . ?
C21_1 C22_1 1.407(3) . ?
C22_1 C23_1 1.371(3) . ?
Cu1_2 N2_2 1.9652(12) . ?
Cu1_2 N1_2 1.9830(12) . ?
Cu1_2 C18_2 2.1148(15) . ?
Cu1_2 C19_2 2.1831(15) . ?
F1_2 C2_2 1.3652(17) . ?
F2_2 C4_2 1.3338(17) . ?
F3_2 C4_2 1.3370(18) . ?
F4_2 C4_2 1.3395(17) . ?
F5_2 C5_2 1.3327(17) . ?
F6_2 C5_2 1.3328(18) . ?
F7_2 C5_2 1.3391(17) . ?
F8_2 C7_2 1.3427(16) . ?
F9_2 C8_2 1.3395(17) . ?
F10_2 C9_2 1.3376(17) . ?
F11_2 C10_2 1.3414(16) . ?
F12_2 C11_2 1.3394(17) . ?
F13_2 C13_2 1.3414(16) . ?
F14_2 C14_2 1.3371(18) . ?
F15_2 C15_2 1.3352(17) . ?
F16_2 C16_2 1.3430(17) . ?
F17_2 C17_2 1.3407(18) . ?
N1_2 C1_2 1.3237(18) . ?
N1_2 C6_2 1.4184(18) . ?
N2_2 C3_2 1.3259(18) . ?
N2_2 C12_2 1.4213(18) . ?
C1_2 C2_2 1.402(2) . ?
C1_2 C4_2 1.5472(19) . ?
C2_2 C3_2 1.403(2) . ?
C3_2 C5_2 1.5495(19) . ?
C6_2 C11_2 1.3898(19) . ?
C6_2 C7_2 1.395(2) . ?
C7_2 C8_2 1.382(2) . ?
C8_2 C9_2 1.383(2) . ?
C9_2 C10_2 1.379(2) . ?
C10_2 C11_2 1.380(2) . ?
C12_2 C17_2 1.392(2) . ?
C12_2 C13_2 1.393(2) . ?
C13_2 C14_2 1.382(2) . ?
C14_2 C15_2 1.381(2) . ?
C15_2 C16_2 1.380(2) . ?
C16_2 C17_2 1.379(2) . ?
C18_2 C19_2 1.400(2) . ?
C18_2 C23_2 1.426(2) . ?
C19_2 C20_2 1.398(2) . ?
C20_2 C21_2 1.370(2) . ?
C21_2 C22_2 1.397(2) . ?
C22_2 C23_2 1.380(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
N2_1 Cu1_1 N1_1 98.06(5) . . ?
N2_1 Cu1_1 C18_1 150.25(5) . . ?
N1_1 Cu1_1 C18_1 111.65(5) . . ?
N2_1 Cu1_1 C19_1 111.25(5) . . ?
N1_1 Cu1_1 C19_1 150.59(5) . . ?
C18_1 Cu1_1 C19_1 39.00(6) . . ?
C1_1 N1_1 C6_1 122.64(11) . . ?
C1_1 N1_1 Cu1_1 121.78(9) . . ?
C6_1 N1_1 Cu1_1 113.33(8) . . ?
C3_1 N2_1 C12_1 122.90(12) . . ?
C3_1 N2_1 Cu1_1 121.66(10) . . ?
C12_1 N2_1 Cu1_1 113.16(9) . . ?
N1_1 C1_1 C2_1 123.20(12) . . ?
N1_1 C1_1 C4_1 122.99(12) . . ?
C2_1 C1_1 C4_1 113.81(12) . . ?
F1_1 C2_1 C3_1 114.84(12) . . ?
F1_1 C2_1 C1_1 114.56(12) . . ?
C3_1 C2_1 C1_1 130.08(14) . . ?
N2_1 C3_1 C2_1 123.41(13) . . ?
N2_1 C3_1 C5_1 122.53(12) . . ?
C2_1 C3_1 C5_1 114.06(12) . . ?
F2_1 C4_1 F4_1 108.35(11) . . ?
F2_1 C4_1 F3_1 106.62(11) . . ?
F4_1 C4_1 F3_1 106.74(11) . . ?
F2_1 C4_1 C1_1 111.05(11) . . ?
F4_1 C4_1 C1_1 110.72(11) . . ?
F3_1 C4_1 C1_1 113.11(11) . . ?
F7_1 C5_1 F5_1 108.08(12) . . ?
F7_1 C5_1 F6_1 106.44(12) . . ?
F5_1 C5_1 F6_1 106.86(12) . . ?
F7_1 C5_1 C3_1 111.05(12) . . ?
F5_1 C5_1 C3_1 111.10(12) . . ?
F6_1 C5_1 C3_1 113.03(11) . . ?
C7_1 C6_1 C11_1 117.15(12) . . ?
C7_1 C6_1 N1_1 120.13(12) . . ?
C11_1 C6_1 N1_1 122.23(12) . . ?
F8_1 C7_1 C8_1 118.75(12) . . ?
F8_1 C7_1 C6_1 119.25(12) . . ?
C8_1 C7_1 C6_1 122.00(13) . . ?
F9_1 C8_1 C7_1 119.90(13) . . ?
F9_1 C8_1 C9_1 120.39(13) . . ?
C7_1 C8_1 C9_1 119.71(13) . . ?
F10_1 C9_1 C8_1 120.16(13) . . ?
F10_1 C9_1 C10_1 120.40(13) . . ?
C8_1 C9_1 C10_1 119.45(13) . . ?
F11_1 C10_1 C11_1 120.30(13) . . ?
F11_1 C10_1 C9_1 119.71(13) . . ?
C11_1 C10_1 C9_1 119.99(13) . . ?
F12_1 C11_1 C10_1 118.86(12) . . ?
F12_1 C11_1 C6_1 119.44(13) . . ?
C10_1 C11_1 C6_1 121.70(13) . . ?
C13_1 C12_1 C17_1 117.00(12) . . ?
C13_1 C12_1 N2_1 120.47(12) . . ?
C17_1 C12_1 N2_1 121.94(12) . . ?
F13_1 C13_1 C14_1 118.61(12) . . ?
F13_1 C13_1 C12_1 119.28(12) . . ?
C14_1 C13_1 C12_1 122.11(13) . . ?
F14_1 C14_1 C15_1 120.55(13) . . ?
F14_1 C14_1 C13_1 119.91(13) . . ?
C15_1 C14_1 C13_1 119.54(13) . . ?
F15_1 C15_1 C14_1 120.37(13) . . ?
F15_1 C15_1 C16_1 119.91(13) . . ?
C14_1 C15_1 C16_1 119.72(13) . . ?
F16_1 C16_1 C17_1 120.52(13) . . ?
F16_1 C16_1 C15_1 119.63(13) . . ?
C17_1 C16_1 C15_1 119.84(13) . . ?
F17_1 C17_1 C16_1 118.89(12) . . ?
F17_1 C17_1 C12_1 119.32(13) . . ?
C16_1 C17_1 C12_1 121.79(13) . . ?
C19_1 C18_1 C23_1 119.44(14) . . ?
C19_1 C18_1 Cu1_1 70.52(8) . . ?
C23_1 C18_1 Cu1_1 109.40(10) . . ?
C18_1 C19_1 C20_1 119.36(14) . . ?
C18_1 C19_1 Cu1_1 70.48(8) . . ?
C20_1 C19_1 Cu1_1 109.29(10) . . ?
C21_1 C20_1 C19_1 120.18(16) . . ?
C20_1 C21_1 C22_1 120.34(15) . . ?
C23_1 C22_1 C21_1 120.24(16) . . ?
C22_1 C23_1 C18_1 120.37(16) . . ?
N2_2 Cu1_2 N1_2 98.99(5) . . ?
N2_2 Cu1_2 C18_2 151.55(6) . . ?
N1_2 Cu1_2 C18_2 108.21(6) . . ?
N2_2 Cu1_2 C19_2 116.99(6) . . ?
N1_2 Cu1_2 C19_2 143.49(6) . . ?
C18_2 Cu1_2 C19_2 37.97(6) . . ?
C1_2 N1_2 C6_2 121.56(12) . . ?
C1_2 N1_2 Cu1_2 120.57(10) . . ?
C6_2 N1_2 Cu1_2 115.13(9) . . ?
C3_2 N2_2 C12_2 121.20(12) . . ?
C3_2 N2_2 Cu1_2 120.69(10) . . ?
C12_2 N2_2 Cu1_2 115.30(9) . . ?
N1_2 C1_2 C2_2 123.61(13) . . ?
N1_2 C1_2 C4_2 123.12(13) . . ?
C2_2 C1_2 C4_2 113.27(12) . . ?
F1_2 C2_2 C1_2 114.18(13) . . ?
F1_2 C2_2 C3_2 114.31(13) . . ?
C1_2 C2_2 C3_2 130.97(14) . . ?
N2_2 C3_2 C2_2 123.86(13) . . ?
N2_2 C3_2 C5_2 123.32(13) . . ?
C2_2 C3_2 C5_2 112.82(13) . . ?
F2_2 C4_2 F3_2 105.91(12) . . ?
F2_2 C4_2 F4_2 107.87(11) . . ?
F3_2 C4_2 F4_2 107.00(12) . . ?
F2_2 C4_2 C1_2 111.52(12) . . ?
F3_2 C4_2 C1_2 113.13(12) . . ?
F4_2 C4_2 C1_2 111.09(12) . . ?
F5_2 C5_2 F6_2 106.24(12) . . ?
F5_2 C5_2 F7_2 108.01(12) . . ?
F6_2 C5_2 F7_2 106.96(12) . . ?
F5_2 C5_2 C3_2 111.08(12) . . ?
F6_2 C5_2 C3_2 113.38(12) . . ?
F7_2 C5_2 C3_2 110.89(12) . . ?
C11_2 C6_2 C7_2 116.84(13) . . ?
C11_2 C6_2 N1_2 121.60(13) . . ?
C7_2 C6_2 N1_2 121.26(12) . . ?
F8_2 C7_2 C8_2 118.53(13) . . ?
F8_2 C7_2 C6_2 119.78(12) . . ?
C8_2 C7_2 C6_2 121.69(13) . . ?
F9_2 C8_2 C7_2 120.11(13) . . ?
F9_2 C8_2 C9_2 119.89(13) . . ?
C7_2 C8_2 C9_2 120.00(14) . . ?
F10_2 C9_2 C10_2 120.62(13) . . ?
F10_2 C9_2 C8_2 119.93(14) . . ?
C10_2 C9_2 C8_2 119.45(13) . . ?
F11_2 C10_2 C9_2 120.01(14) . . ?
F11_2 C10_2 C11_2 119.98(14) . . ?
C9_2 C10_2 C11_2 120.01(13) . . ?
F12_2 C11_2 C10_2 118.76(13) . . ?
F12_2 C11_2 C6_2 119.21(13) . . ?
C10_2 C11_2 C6_2 122.01(14) . . ?
C17_2 C12_2 C13_2 116.98(13) . . ?
C17_2 C12_2 N2_2 121.03(13) . . ?
C13_2 C12_2 N2_2 121.79(13) . . ?
F13_2 C13_2 C14_2 118.49(13) . . ?
F13_2 C13_2 C12_2 119.81(13) . . ?
C14_2 C13_2 C12_2 121.70(13) . . ?
F14_2 C14_2 C15_2 119.90(14) . . ?
F14_2 C14_2 C13_2 120.12(14) . . ?
C15_2 C14_2 C13_2 119.97(14) . . ?
F15_2 C15_2 C16_2 120.39(15) . . ?
F15_2 C15_2 C14_2 120.17(15) . . ?
C16_2 C15_2 C14_2 119.44(14) . . ?
F16_2 C16_2 C17_2 119.94(15) . . ?
F16_2 C16_2 C15_2 119.84(14) . . ?
C17_2 C16_2 C15_2 120.20(14) . . ?
F17_2 C17_2 C16_2 119.10(13) . . ?
F17_2 C17_2 C12_2 119.18(14) . . ?
C16_2 C17_2 C12_2 121.70(14) . . ?
C19_2 C18_2 C23_2 118.95(15) . . ?
C19_2 C18_2 Cu1_2 73.66(9) . . ?
C23_2 C18_2 Cu1_2 100.89(11) . . ?
C20_2 C19_2 C18_2 120.27(15) . . ?
C20_2 C19_2 Cu1_2 106.86(11) . . ?
C18_2 C19_2 Cu1_2 68.37(8) . . ?
C21_2 C20_2 C19_2 120.02(15) . . ?
C20_2 C21_2 C22_2 120.66(16) . . ?
C23_2 C22_2 C21_2 120.50(16) . . ?
C22_2 C23_2 C18_2 119.41(15) . . ?

_refine_diff_density_max         0.610
_refine_diff_density_min         -0.587
_refine_diff_density_rms         0.103

####################################################################### 
# 
# 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_kh_v092_2m

_database_code_depnum_ccdc_archive 'CCDC 1994091'
loop_
_audit_author_name
_audit_author_address
'Christoph Wolper'
;Universitaet Duisburg Essen
Germany
;
_audit_update_record             
;
2020-04-01 deposited with the CCDC.	2020-07-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 Cu F17 N2 O'
_chemical_formula_weight         646.74

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'
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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   5.2839(8)
_cell_length_b                   9.5521(14)
_cell_length_c                   20.684(3)
_cell_angle_alpha                82.526(7)
_cell_angle_beta                 83.221(7)
_cell_angle_gamma                76.884(7)
_cell_volume                     1003.9(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9953
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      30.77

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.140
_exptl_crystal_F_000             624
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.122
_exptl_crystal_size_min          0.105
_exptl_absorpt_coefficient_mu    1.262
_shelx_estimated_absorpt_T_min   0.659
_shelx_estimated_absorpt_T_max   0.879
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.59
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   
; 
 SADABS
 R.H. Blessing, Acta Cryst. (1995) A51 33-38 
;
_exptl_absorpt_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  'Triumph Goebel mirror'
_diffrn_measurement_device_type  'Bruker D8 KAPPA II (APEX II detector)'
_diffrn_measurement_method       'Data collection strategy APEX 2/COSMO'
_diffrn_detector_area_resol_mean 512
_diffrn_reflns_number            34292
_diffrn_reflns_av_unetI/netI     0.0281
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.994
_diffrn_reflns_theta_max         30.888
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6192
_reflns_number_gt                5243
_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       'BRUKER APEX2(v2009.5-1)'
_computing_cell_refinement       'BRUKER APEX2(v2009.5-1)'
_computing_data_reduction        'BRUKER APEX2(v2009.5-1)'
_computing_structure_solution    'BRUKER APEX2(v2009.5-1)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'ORTEP/PLATON (Spek)'
_computing_publication_material  'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'

_refine_special_details          
;
 A CF3 group is disordered  over two positions. Its corresponding 1,2
 and 1,3 distances were restrained to be eqaul (SADI) und RIGU restraints
 applied to the anisotropic displacement parameters of tis atoms.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0371P)²+0.5503P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   diffmap
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6192
_refine_ls_number_parameters     389
_refine_ls_number_restraints     67
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0329
_refine_ls_wR_factor_ref         0.0899
_refine_ls_wR_factor_gt          0.0858
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.085
_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 0.76333(4) 0.01562(2) 0.22195(2) 0.02397(7) Uani 1 1 d . . . . .
C4 C 0.827(2) 0.2248(18) 0.3930(4) 0.0294(19) Uani 0.52(6) 1 d D . P A 1
F1 F 1.025(2) 0.1204(13) 0.4116(10) 0.061(3) Uani 0.52(6) 1 d D . P A 1
F2 F 0.919(4) 0.3445(15) 0.3816(9) 0.048(3) Uani 0.52(6) 1 d D . P A 1
F3 F 0.6393(18) 0.2390(18) 0.4414(5) 0.0412(18) Uani 0.52(6) 1 d D . P A 1
C4' C 0.832(3) 0.2046(19) 0.3946(5) 0.038(3) Uani 0.48(6) 1 d D . P A 2
F1' F 1.034(2) 0.1141(13) 0.4204(8) 0.0443(19) Uani 0.48(6) 1 d D . P A 2
F2' F 0.890(4) 0.3347(15) 0.3826(10) 0.042(2) Uani 0.48(6) 1 d D . P A 2
F3' F 0.635(2) 0.214(3) 0.4419(6) 0.058(3) Uani 0.48(6) 1 d D . P A 2
F4 F 0.4721(3) 0.40661(13) 0.33215(5) 0.0426(3) Uani 1 1 d . . . . .
F5 F 0.4377(3) 0.56561(13) 0.21668(6) 0.0457(3) Uani 1 1 d . . . . .
F6 F 0.2443(2) 0.46935(12) 0.15518(5) 0.0350(3) Uani 1 1 d . . . . .
F7 F 0.1010(3) 0.47974(15) 0.25542(6) 0.0512(4) Uani 1 1 d . . . . .
F8 F 0.6229(3) -0.07858(14) 0.42791(5) 0.0388(3) Uani 1 1 d . . . . .
F9 F 0.8915(3) -0.32345(14) 0.49024(6) 0.0504(4) Uani 1 1 d . . . . .
F10 F 1.3855(3) -0.44257(13) 0.44357(6) 0.0527(4) Uani 1 1 d . . . . .
F11 F 1.6028(3) -0.31878(14) 0.33007(7) 0.0450(3) Uani 1 1 d . . . . .
F12 F 1.3270(2) -0.08120(14) 0.26533(6) 0.0392(3) Uani 1 1 d . . . . .
F13 F 0.2415(2) 0.08116(13) 0.13500(6) 0.0359(3) Uani 1 1 d . . . . .
F14 F 0.2309(3) 0.10464(14) 0.00445(6) 0.0396(3) Uani 1 1 d . . . . .
F15 F 0.5290(3) 0.26528(16) -0.07523(5) 0.0459(3) Uani 1 1 d . . . . .
F16 F 0.8355(3) 0.40541(14) -0.02225(6) 0.0415(3) Uani 1 1 d . . . . .
F17 F 0.8393(2) 0.38628(13) 0.10866(5) 0.0345(2) Uani 1 1 d . . . . .
O1 O 0.9155(4) -0.23704(19) 0.14905(9) 0.0575(5) Uani 1 1 d . . . . .
N1 N 0.8262(3) 0.04977(16) 0.30878(7) 0.0260(3) Uani 1 1 d . . . . .
N2 N 0.5674(3) 0.20733(15) 0.19380(6) 0.0237(3) Uani 1 1 d . . . . .
C1 C 0.7400(4) 0.17658(19) 0.33087(8) 0.0270(3) Uani 1 1 d D . . . .
C2 C 0.5714(4) 0.29142(19) 0.29750(8) 0.0293(4) Uani 1 1 d . . . . .
C3 C 0.4968(3) 0.30980(18) 0.23403(8) 0.0249(3) Uani 1 1 d . . . . .
C5 C 0.3189(4) 0.4575(2) 0.21521(9) 0.0305(4) Uani 1 1 d . . . . .
C6 C 0.9703(4) -0.07208(18) 0.34575(8) 0.0256(3) Uani 1 1 d . . . . .
C7 C 0.8643(4) -0.1377(2) 0.40334(8) 0.0290(4) Uani 1 1 d . . . . .
C8 C 1.0020(5) -0.2630(2) 0.43555(8) 0.0342(4) Uani 1 1 d . . . . .
C9 C 1.2496(5) -0.32476(19) 0.41144(9) 0.0360(5) Uani 1 1 d . . . . .
C10 C 1.3598(4) -0.2629(2) 0.35393(10) 0.0333(4) Uani 1 1 d . . . . .
C11 C 1.2180(4) -0.1392(2) 0.32182(9) 0.0288(4) Uani 1 1 d . . . . .
C12 C 0.5410(3) 0.23313(17) 0.12577(7) 0.0224(3) Uani 1 1 d . . . . .
C13 C 0.3888(3) 0.16295(18) 0.09702(8) 0.0248(3) Uani 1 1 d . . . . .
C14 C 0.3820(4) 0.17430(19) 0.03008(8) 0.0274(3) Uani 1 1 d . . . . .
C15 C 0.5321(4) 0.2559(2) -0.01042(8) 0.0304(4) Uani 1 1 d . . . . .
C16 C 0.6861(4) 0.3266(2) 0.01643(8) 0.0291(4) Uani 1 1 d . . . . .
C17 C 0.6893(3) 0.31556(18) 0.08351(8) 0.0245(3) Uani 1 1 d . . . . .
C18 C 0.8599(4) -0.1414(2) 0.17757(9) 0.0312(4) 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 C18 1.804(2) . ?
Cu1 N2 1.9413(14) . ?
Cu1 N1 1.9455(14) . ?
C4 F3 1.321(9) . ?
C4 F2 1.325(9) . ?
C4 F1 1.328(8) . ?
C4 C1 1.570(7) . ?
C4' F1' 1.328(10) . ?
C4' F2' 1.332(10) . ?
C4' F3' 1.339(10) . ?
C4' C1 1.532(10) . ?
F4 C2 1.362(2) . ?
F5 C5 1.329(2) . ?
F6 C5 1.330(2) . ?
F7 C5 1.331(2) . ?
F8 C7 1.341(2) . ?
F9 C8 1.335(2) . ?
F10 C9 1.332(2) . ?
F11 C10 1.336(2) . ?
F12 C11 1.349(2) . ?
F13 C13 1.343(2) . ?
F14 C14 1.340(2) . ?
F15 C15 1.3335(19) . ?
F16 C16 1.340(2) . ?
F17 C17 1.337(2) . ?
O1 C18 1.116(2) . ?
N1 C1 1.315(2) . ?
N1 C6 1.422(2) . ?
N2 C3 1.328(2) . ?
N2 C12 1.4145(19) . ?
C1 C2 1.407(2) . ?
C2 C3 1.393(2) . ?
C3 C5 1.539(2) . ?
C6 C11 1.385(3) . ?
C6 C7 1.391(2) . ?
C7 C8 1.385(3) . ?
C8 C9 1.371(3) . ?
C9 C10 1.383(3) . ?
C10 C11 1.382(3) . ?
C12 C13 1.383(2) . ?
C12 C17 1.392(2) . ?
C13 C14 1.379(2) . ?
C14 C15 1.376(3) . ?
C15 C16 1.371(3) . ?
C16 C17 1.380(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
C18 Cu1 N2 129.01(7) . . ?
C18 Cu1 N1 132.28(7) . . ?
N2 Cu1 N1 98.68(6) . . ?
F3 C4 F2 109.2(9) . . ?
F3 C4 F1 109.3(8) . . ?
F2 C4 F1 105.8(8) . . ?
F3 C4 C1 112.5(9) . . ?
F2 C4 C1 114.2(13) . . ?
F1 C4 C1 105.5(14) . . ?
F1' C4' F2' 107.7(9) . . ?
F1' C4' F3' 105.9(9) . . ?
F2' C4' F3' 106.7(10) . . ?
F1' C4' C1 120.3(14) . . ?
F2' C4' C1 105.6(14) . . ?
F3' C4' C1 110.0(11) . . ?
C1 N1 C6 123.30(14) . . ?
C1 N1 Cu1 121.75(11) . . ?
C6 N1 Cu1 114.95(11) . . ?
C3 N2 C12 123.40(14) . . ?
C3 N2 Cu1 121.78(11) . . ?
C12 N2 Cu1 114.22(11) . . ?
N1 C1 C2 122.98(15) . . ?
N1 C1 C4' 119.4(7) . . ?
C2 C1 C4' 117.6(7) . . ?
N1 C1 C4 125.6(6) . . ?
C2 C1 C4 111.3(6) . . ?
F4 C2 C3 114.41(15) . . ?
F4 C2 C1 114.61(15) . . ?
C3 C2 C1 130.92(16) . . ?
N2 C3 C2 122.92(15) . . ?
N2 C3 C5 122.85(15) . . ?
C2 C3 C5 114.22(15) . . ?
F5 C5 F6 106.59(15) . . ?
F5 C5 F7 108.04(16) . . ?
F6 C5 F7 106.25(16) . . ?
F5 C5 C3 111.72(16) . . ?
F6 C5 C3 112.55(14) . . ?
F7 C5 C3 111.37(15) . . ?
C11 C6 C7 116.78(16) . . ?
C11 C6 N1 120.27(15) . . ?
C7 C6 N1 122.66(17) . . ?
F8 C7 C8 119.44(17) . . ?
F8 C7 C6 119.16(16) . . ?
C8 C7 C6 121.41(19) . . ?
F9 C8 C9 120.22(17) . . ?
F9 C8 C7 119.4(2) . . ?
C9 C8 C7 120.35(17) . . ?
F10 C9 C8 120.38(19) . . ?
F10 C9 C10 119.9(2) . . ?
C8 C9 C10 119.67(17) . . ?
F11 C10 C11 119.77(18) . . ?
F11 C10 C9 120.98(18) . . ?
C11 C10 C9 119.22(19) . . ?
F12 C11 C10 118.51(18) . . ?
F12 C11 C6 118.96(15) . . ?
C10 C11 C6 122.53(17) . . ?
C13 C12 C17 116.48(14) . . ?
C13 C12 N2 120.98(15) . . ?
C17 C12 N2 122.09(15) . . ?
F13 C13 C14 118.43(16) . . ?
F13 C13 C12 119.53(15) . . ?
C14 C13 C12 122.03(16) . . ?
F14 C14 C15 119.97(16) . . ?
F14 C14 C13 119.92(17) . . ?
C15 C14 C13 120.11(17) . . ?
F15 C15 C16 120.39(17) . . ?
F15 C15 C14 120.22(18) . . ?
C16 C15 C14 119.39(15) . . ?
F16 C16 C15 120.26(16) . . ?
F16 C16 C17 119.73(18) . . ?
C15 C16 C17 120.01(17) . . ?
F17 C17 C16 119.01(16) . . ?
F17 C17 C12 119.02(14) . . ?
C16 C17 C12 121.97(17) . . ?
O1 C18 Cu1 178.33(18) . . ?

_refine_diff_density_max         0.586
_refine_diff_density_min         -0.551
_refine_diff_density_rms         0.069

