# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_jk955
_database_code_depnum_ccdc_archive 'CCDC 2176964'
loop_
_audit_author_name
_audit_author_address
'Robert R. Fayzullin'
;Arbuzov Institute of Organic and Physical Chemistry, FRC Kazan Scientific Center, RAS
Russia
;
_audit_update_record             
;
2022-06-04 deposited with the CCDC.	2022-08-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C16 H20 Cu N4 1+, F6 P 1-'
_chemical_formula_sum            'C16 H20 Cu F6 N4 P'
_exptl_crystal_recrystallization_method 
'layering an acetone solution with diethyl ether'
_chemical_melting_point          ?

_exptl_crystal_description       plank
_exptl_crystal_colour            'pale yellow'
_diffrn_ambient_temperature      95(2)
_chemical_formula_weight         476.87

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'
N N 0.0311 0.0180 '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'
P P 0.2955 0.4335 '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'

_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'
_chemical_absolute_configuration .

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'

_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.
;

_cell_length_a                   13.24737(5)
_cell_length_b                   12.50127(5)
_cell_length_c                   22.95513(12)
_cell_angle_alpha                90
_cell_angle_beta                 96.8516(4)
_cell_angle_gamma                90
_cell_volume                     3774.43(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    95(2)
_cell_measurement_reflns_used    43890
_cell_measurement_theta_min      3.3680
_cell_measurement_theta_max      75.8290
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_F_000             1936
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.101
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.044
_exptl_absorpt_coefficient_mu    3.069
_shelx_estimated_absorpt_T_min   0.747
_shelx_estimated_absorpt_T_max   0.877
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.804
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.55a (Rigaku Oxford Diffraction, 2022).
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model. Empirical absorption correction using
spherical harmonics, frame scaling and detector area scaling,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa dual offset/far'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            63512
_diffrn_reflns_av_unetI/netI     0.0185
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.879
_diffrn_reflns_theta_max         75.735
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7838
_reflns_number_gt                7360
_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       'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    
;
WinGX (Farrugia, 2012); ORTEP-3 (Farrugia, 2012);
PLATON (Spek, 2009); Olex2 (Dolomanov et al., 2009)
;
_computing_publication_material  
;
WinGX (Farrugia, 2012); ORTEP-3 (Farrugia, 2012);
PLATON (Spek, 2009); Olex2 (Dolomanov et al., 2009)
;
_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)+(0.0343P)²+2.4735P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7838
_refine_ls_number_parameters     553
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0265
_refine_ls_wR_factor_ref         0.0724
_refine_ls_wR_factor_gt          0.0713
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.003
_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
Cu1A Cu 0.18212(2) 0.69135(2) 0.56670(2) 0.01848(6) Uani 1 1 d . . . . .
N1A N 0.06260(9) 0.59652(10) 0.58062(5) 0.0176(2) Uani 1 1 d . . . . .
N2A N 0.25260(9) 0.63680(9) 0.64366(5) 0.0175(2) Uani 1 1 d . . . . .
N3A N 0.10195(10) 0.79365(10) 0.63594(6) 0.0227(3) Uani 1 1 d D . . . .
H3A H 0.1020(16) 0.8672(13) 0.6280(10) 0.039(6) Uiso 1 1 d D . . . .
N4A N 0.23920(9) 0.52322(10) 0.53924(5) 0.0189(2) Uani 1 1 d D . . . .
H4A H 0.2607(14) 0.5274(15) 0.5027(7) 0.024(5) Uiso 1 1 d D . . . .
C1A C 0.17388(13) 0.78705(13) 0.49524(7) 0.0278(3) Uani 1 1 d D . . . .
H1AA H 0.1170(14) 0.8404(16) 0.4994(10) 0.040(6) Uiso 1 1 d D . . . .
H1AB H 0.1672(16) 0.7369(16) 0.4603(8) 0.036(5) Uiso 1 1 d D . . . .
C2A C 0.26671(13) 0.79819(13) 0.52815(8) 0.0268(3) Uani 1 1 d D . . . .
H2AA H 0.2787(15) 0.8568(14) 0.5582(8) 0.031(5) Uiso 1 1 d D . . . .
H2AB H 0.3283(13) 0.7574(16) 0.5167(9) 0.036(5) Uiso 1 1 d D . . . .
C11A C -0.00234(11) 0.75264(12) 0.62707(7) 0.0244(3) Uani 1 1 d . . . . .
H11A H -0.041006 0.791655 0.594121 0.029 Uiso 1 1 calc R U . . .
H11B H -0.035438 0.766509 0.662783 0.029 Uiso 1 1 calc R U . . .
C12A C -0.00656(11) 0.63406(12) 0.61394(7) 0.0199(3) Uani 1 1 d . . . . .
C13A C -0.07739(11) 0.56699(13) 0.63507(7) 0.0227(3) Uani 1 1 d . . . . .
H13A H -0.126571 0.595014 0.657868 0.027 Uiso 1 1 calc R U . . .
C14A C -0.07546(11) 0.45828(13) 0.62245(7) 0.0238(3) Uani 1 1 d . . . . .
H14A H -0.124810 0.411446 0.635248 0.029 Uiso 1 1 calc R U . . .
C15A C -0.00056(11) 0.41933(12) 0.59095(7) 0.0221(3) Uani 1 1 d . . . . .
H15A H 0.003786 0.344994 0.583021 0.027 Uiso 1 1 calc R U . . .
C16A C 0.06841(11) 0.49087(11) 0.57104(6) 0.0184(3) Uani 1 1 d . . . . .
C17A C 0.15243(11) 0.45058(11) 0.53745(7) 0.0203(3) Uani 1 1 d . . . . .
H17A H 0.176441 0.380592 0.553866 0.024 Uiso 1 1 calc R U . . .
H17B H 0.124290 0.439015 0.496011 0.024 Uiso 1 1 calc R U . . .
C21A C 0.15985(12) 0.77424(13) 0.69306(7) 0.0256(3) Uani 1 1 d . . . . .
H21A H 0.111573 0.761936 0.722145 0.031 Uiso 1 1 calc R U . . .
H21B H 0.199436 0.839366 0.705152 0.031 Uiso 1 1 calc R U . . .
C22A C 0.23266(11) 0.67945(11) 0.69476(7) 0.0193(3) Uani 1 1 d . . . . .
C23A C 0.27722(12) 0.63870(13) 0.74791(7) 0.0240(3) Uani 1 1 d . . . . .
H23A H 0.264576 0.670834 0.783836 0.029 Uiso 1 1 calc R U . . .
C24A C 0.34021(12) 0.55071(13) 0.74780(7) 0.0252(3) Uani 1 1 d . . . . .
H24A H 0.372828 0.523035 0.783758 0.030 Uiso 1 1 calc R U . . .
C25A C 0.35574(11) 0.50296(12) 0.69527(7) 0.0219(3) Uani 1 1 d . . . . .
H25A H 0.396735 0.440713 0.694668 0.026 Uiso 1 1 calc R U . . .
C26A C 0.31014(10) 0.54793(11) 0.64347(6) 0.0181(3) Uani 1 1 d . . . . .
C27A C 0.32456(11) 0.50098(13) 0.58403(7) 0.0230(3) Uani 1 1 d . . . . .
H27A H 0.387471 0.530696 0.571073 0.028 Uiso 1 1 calc R U . . .
H27B H 0.333331 0.422576 0.588014 0.028 Uiso 1 1 calc R U . . .
Cu1B Cu 0.34480(2) 0.19380(2) 0.40790(2) 0.01871(6) Uani 1 1 d . . . . .
N1B N 0.24192(9) 0.13958(9) 0.34229(5) 0.0175(2) Uani 1 1 d . . . . .
N2B N 0.45229(9) 0.09910(10) 0.38093(5) 0.0191(2) Uani 1 1 d . . . . .
N3B N 0.30014(9) 0.02712(10) 0.44545(6) 0.0202(2) Uani 1 1 d D . . . .
H3B H 0.2931(13) 0.0308(15) 0.4847(6) 0.020(4) Uiso 1 1 d D . . . .
N4B N 0.38862(10) 0.29112(10) 0.32545(6) 0.0236(3) Uani 1 1 d D . . . .
H4B H 0.3919(15) 0.3647(12) 0.3321(9) 0.033(5) Uiso 1 1 d D . . . .
C1B C 0.28479(14) 0.29797(13) 0.46052(8) 0.0272(3) Uani 1 1 d D . . . .
H1BA H 0.2338(15) 0.2534(17) 0.4799(9) 0.042(6) Uiso 1 1 d D . . . .
H1BB H 0.2592(16) 0.3589(15) 0.4343(9) 0.039(6) Uiso 1 1 d D . . . .
C2B C 0.38640(15) 0.28690(14) 0.47891(8) 0.0322(4) Uani 1 1 d D . . . .
H2BA H 0.4105(16) 0.2368(16) 0.5120(8) 0.043(6) Uiso 1 1 d D . . . .
H2BB H 0.4350(15) 0.3440(16) 0.4664(10) 0.043(6) Uiso 1 1 d D . . . .
C11B C 0.20264(11) 0.00066(12) 0.41174(7) 0.0240(3) Uani 1 1 d . . . . .
H11C H 0.147351 0.021195 0.434979 0.029 Uiso 1 1 calc R U . . .
H11D H 0.199077 -0.077801 0.405996 0.029 Uiso 1 1 calc R U . . .
C12B C 0.18408(11) 0.05459(11) 0.35212(6) 0.0187(3) Uani 1 1 d . . . . .
C13B C 0.10890(11) 0.01748(12) 0.30975(7) 0.0238(3) Uani 1 1 d . . . . .
H13B H 0.067725 -0.041838 0.317529 0.029 Uiso 1 1 calc R U . . .
C14B C 0.09504(12) 0.06852(14) 0.25594(7) 0.0279(3) Uani 1 1 d . . . . .
H14B H 0.042115 0.046436 0.226830 0.033 Uiso 1 1 calc R U . . .
C15B C 0.15874(12) 0.15204(13) 0.24467(7) 0.0261(3) Uani 1 1 d . . . . .
H15B H 0.151658 0.186193 0.207434 0.031 Uiso 1 1 calc R U . . .
C16B C 0.23302(12) 0.18483(11) 0.28880(7) 0.0205(3) Uani 1 1 d . . . . .
C17B C 0.30819(12) 0.27230(12) 0.27739(7) 0.0251(3) Uani 1 1 d . . . . .
H17C H 0.339904 0.253134 0.241875 0.030 Uiso 1 1 calc R U . . .
H17D H 0.270207 0.339833 0.268973 0.030 Uiso 1 1 calc R U . . .
C21B C 0.38570(12) -0.04431(12) 0.43934(7) 0.0231(3) Uani 1 1 d . . . . .
H21C H 0.358678 -0.114834 0.425430 0.028 Uiso 1 1 calc R U . . .
H21D H 0.424603 -0.054923 0.478482 0.028 Uiso 1 1 calc R U . . .
C22B C 0.45801(11) -0.00413(12) 0.39734(6) 0.0199(3) Uani 1 1 d . . . . .
C23B C 0.52683(12) -0.07383(13) 0.37596(7) 0.0248(3) Uani 1 1 d . . . . .
H23B H 0.531608 -0.146152 0.388688 0.030 Uiso 1 1 calc R U . . .
C24B C 0.58830(12) -0.03562(14) 0.33569(7) 0.0278(3) Uani 1 1 d . . . . .
H24B H 0.638305 -0.080565 0.322021 0.033 Uiso 1 1 calc R U . . .
C25B C 0.57612(11) 0.06876(13) 0.31555(7) 0.0260(3) Uani 1 1 d . . . . .
H25B H 0.614673 0.094798 0.286205 0.031 Uiso 1 1 calc R U . . .
C26B C 0.50675(11) 0.13460(12) 0.33892(7) 0.0220(3) Uani 1 1 d . . . . .
C27B C 0.49005(12) 0.24935(13) 0.31874(8) 0.0287(3) Uani 1 1 d . . . . .
H27C H 0.541575 0.295218 0.341375 0.034 Uiso 1 1 calc R U . . .
H27D H 0.500925 0.254159 0.276890 0.034 Uiso 1 1 calc R U . . .
P1 P 0.36739(3) 0.61196(3) 0.36913(2) 0.01946(8) Uani 1 1 d . . . . .
F11 F 0.28558(8) 0.70662(8) 0.36634(5) 0.0330(2) Uani 1 1 d . . . . .
F12 F 0.43675(8) 0.67211(9) 0.42020(5) 0.0401(3) Uani 1 1 d . . . . .
F13 F 0.44748(7) 0.51540(8) 0.37176(5) 0.0343(2) Uani 1 1 d . . . . .
F14 F 0.29781(8) 0.55095(9) 0.31766(5) 0.0365(2) Uani 1 1 d . . . . .
F15 F 0.30840(8) 0.55195(8) 0.41652(4) 0.0335(2) Uani 1 1 d . . . . .
F16 F 0.42605(8) 0.67162(9) 0.32159(5) 0.0389(3) Uani 1 1 d . . . . .
P2 P 0.12770(3) 0.10914(3) 0.59616(2) 0.02146(9) Uani 1 1 d . . . . .
F21 F 0.03882(8) 0.16406(8) 0.62727(5) 0.0393(3) Uani 1 1 d . . . . .
F22 F 0.16258(8) 0.04267(8) 0.65510(4) 0.0313(2) Uani 1 1 d . . . . .
F23 F 0.21683(8) 0.05459(8) 0.56534(4) 0.0338(2) Uani 1 1 d . . . . .
F24 F 0.09282(8) 0.17524(8) 0.53746(5) 0.0329(2) Uani 1 1 d . . . . .
F25 F 0.05233(8) 0.01361(8) 0.57384(5) 0.0367(2) Uani 1 1 d . . . . .
F26 F 0.20332(8) 0.20418(8) 0.61933(5) 0.0326(2) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1A C2A 2.0148(15) . ?
Cu1A N2A 2.0159(12) . ?
Cu1A C1A 2.0228(16) . ?
Cu1A N1A 2.0334(12) . ?
Cu1A N4A 2.3454(12) . ?
Cu1A N3A 2.3858(13) . ?
N1A C16A 1.3427(18) . ?
N1A C12A 1.3461(18) . ?
N2A C22A 1.3431(19) . ?
N2A C26A 1.3475(18) . ?
N3A C21A 1.458(2) . ?
N3A C11A 1.465(2) . ?
N3A H3A 0.937(15) . ?
N4A C27A 1.4614(19) . ?
N4A C17A 1.4616(19) . ?
N4A H4A 0.918(14) . ?
C1A C2A 1.371(2) . ?
C1A H1AA 1.019(15) . ?
C1A H1AB 1.013(15) . ?
C2A H2AA 1.005(15) . ?
C2A H2AB 1.022(15) . ?
C11A C12A 1.512(2) . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C12A C13A 1.388(2) . ?
C13A C14A 1.390(2) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.384(2) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.394(2) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.514(2) . ?
C17A H17A 0.9900 . ?
C17A H17B 0.9900 . ?
C21A C22A 1.526(2) . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
C22A C23A 1.387(2) . ?
C23A C24A 1.381(2) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.383(2) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.387(2) . ?
C25A H25A 0.9500 . ?
C26A C27A 1.518(2) . ?
C27A H27A 0.9900 . ?
C27A H27B 0.9900 . ?
Cu1B C1B 2.0039(15) . ?
Cu1B N2B 2.0057(12) . ?
Cu1B N1B 2.0238(12) . ?
Cu1B C2B 2.0251(17) . ?
Cu1B N3B 2.3572(13) . ?
Cu1B N4B 2.3794(13) . ?
N1B C16B 1.3442(19) . ?
N1B C12B 1.3446(18) . ?
N2B C22B 1.3440(19) . ?
N2B C26B 1.3465(19) . ?
N3B C11B 1.462(2) . ?
N3B C21B 1.4628(19) . ?
N3B H3B 0.917(14) . ?
N4B C17B 1.459(2) . ?
N4B C27B 1.467(2) . ?
N4B H4B 0.932(15) . ?
C1B C2B 1.369(3) . ?
C1B H1BA 1.018(15) . ?
C1B H1BB 1.004(15) . ?
C2B H2BA 1.006(16) . ?
C2B H2BB 1.026(16) . ?
C11B C12B 1.519(2) . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?
C12B C13B 1.386(2) . ?
C13B C14B 1.383(2) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.386(2) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.387(2) . ?
C15B H15B 0.9500 . ?
C16B C17B 1.523(2) . ?
C17B H17C 0.9900 . ?
C17B H17D 0.9900 . ?
C21B C22B 1.523(2) . ?
C21B H21C 0.9900 . ?
C21B H21D 0.9900 . ?
C22B C23B 1.392(2) . ?
C23B C24B 1.388(2) . ?
C23B H23B 0.9500 . ?
C24B C25B 1.387(2) . ?
C24B H24B 0.9500 . ?
C25B C26B 1.388(2) . ?
C25B H25B 0.9500 . ?
C26B C27B 1.516(2) . ?
C27B H27C 0.9900 . ?
C27B H27D 0.9900 . ?
P1 F12 1.5896(11) . ?
P1 F16 1.5980(10) . ?
P1 F15 1.5999(10) . ?
P1 F11 1.6008(10) . ?
P1 F14 1.6024(10) . ?
P1 F13 1.6036(10) . ?
P2 F23 1.5997(10) . ?
P2 F24 1.6009(10) . ?
P2 F25 1.6011(10) . ?
P2 F21 1.6026(10) . ?
P2 F26 1.6034(10) . ?
P2 F22 1.6080(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2A Cu1A N2A 112.67(6) . . ?
C2A Cu1A C1A 39.71(7) . . ?
N2A Cu1A C1A 152.29(6) . . ?
C2A Cu1A N1A 160.01(6) . . ?
N2A Cu1A N1A 87.31(5) . . ?
C1A Cu1A N1A 120.30(6) . . ?
C2A Cu1A N4A 105.19(6) . . ?
N2A Cu1A N4A 78.57(5) . . ?
C1A Cu1A N4A 107.45(6) . . ?
N1A Cu1A N4A 78.57(5) . . ?
C2A Cu1A N3A 104.61(6) . . ?
N2A Cu1A N3A 78.12(5) . . ?
C1A Cu1A N3A 103.77(6) . . ?
N1A Cu1A N3A 77.94(5) . . ?
N4A Cu1A N3A 147.44(4) . . ?
C16A N1A C12A 119.49(13) . . ?
C16A N1A Cu1A 119.13(10) . . ?
C12A N1A Cu1A 118.79(10) . . ?
C22A N2A C26A 120.02(13) . . ?
C22A N2A Cu1A 120.81(10) . . ?
C26A N2A Cu1A 118.63(10) . . ?
C21A N3A C11A 116.93(13) . . ?
C21A N3A Cu1A 106.36(9) . . ?
C11A N3A Cu1A 101.96(9) . . ?
C21A N3A H3A 109.0(14) . . ?
C11A N3A H3A 109.8(13) . . ?
Cu1A N3A H3A 112.7(13) . . ?
C27A N4A C17A 116.20(12) . . ?
C27A N4A Cu1A 103.21(9) . . ?
C17A N4A Cu1A 106.66(8) . . ?
C27A N4A H4A 110.8(12) . . ?
C17A N4A H4A 109.8(12) . . ?
Cu1A N4A H4A 109.8(12) . . ?
C2A C1A Cu1A 69.83(9) . . ?
C2A C1A H1AA 120.4(13) . . ?
Cu1A C1A H1AA 106.3(13) . . ?
C2A C1A H1AB 119.1(12) . . ?
Cu1A C1A H1AB 105.4(12) . . ?
H1AA C1A H1AB 118.9(17) . . ?
C1A C2A Cu1A 70.46(9) . . ?
C1A C2A H2AA 120.6(11) . . ?
Cu1A C2A H2AA 103.4(12) . . ?
C1A C2A H2AB 119.9(12) . . ?
Cu1A C2A H2AB 106.6(12) . . ?
H2AA C2A H2AB 118.3(17) . . ?
N3A C11A C12A 112.50(12) . . ?
N3A C11A H11A 109.1 . . ?
C12A C11A H11A 109.1 . . ?
N3A C11A H11B 109.1 . . ?
C12A C11A H11B 109.1 . . ?
H11A C11A H11B 107.8 . . ?
N1A C12A C13A 121.47(14) . . ?
N1A C12A C11A 116.32(13) . . ?
C13A C12A C11A 122.20(13) . . ?
C12A C13A C14A 119.18(14) . . ?
C12A C13A H13A 120.4 . . ?
C14A C13A H13A 120.4 . . ?
C15A C14A C13A 119.01(14) . . ?
C15A C14A H14A 120.5 . . ?
C13A C14A H14A 120.5 . . ?
C14A C15A C16A 118.97(14) . . ?
C14A C15A H15A 120.5 . . ?
C16A C15A H15A 120.5 . . ?
N1A C16A C15A 121.65(13) . . ?
N1A C16A C17A 118.08(13) . . ?
C15A C16A C17A 120.26(13) . . ?
N4A C17A C16A 113.74(12) . . ?
N4A C17A H17A 108.8 . . ?
C16A C17A H17A 108.8 . . ?
N4A C17A H17B 108.8 . . ?
C16A C17A H17B 108.8 . . ?
H17A C17A H17B 107.7 . . ?
N3A C21A C22A 114.53(13) . . ?
N3A C21A H21A 108.6 . . ?
C22A C21A H21A 108.6 . . ?
N3A C21A H21B 108.6 . . ?
C22A C21A H21B 108.6 . . ?
H21A C21A H21B 107.6 . . ?
N2A C22A C23A 120.99(14) . . ?
N2A C22A C21A 118.41(13) . . ?
C23A C22A C21A 120.60(14) . . ?
C24A C23A C22A 119.00(14) . . ?
C24A C23A H23A 120.5 . . ?
C22A C23A H23A 120.5 . . ?
C23A C24A C25A 119.88(14) . . ?
C23A C24A H24A 120.1 . . ?
C25A C24A H24A 120.1 . . ?
C24A C25A C26A 118.54(14) . . ?
C24A C25A H25A 120.7 . . ?
C26A C25A H25A 120.7 . . ?
N2A C26A C25A 121.35(14) . . ?
N2A C26A C27A 116.96(13) . . ?
C25A C26A C27A 121.68(13) . . ?
N4A C27A C26A 112.89(12) . . ?
N4A C27A H27A 109.0 . . ?
C26A C27A H27A 109.0 . . ?
N4A C27A H27B 109.0 . . ?
C26A C27A H27B 109.0 . . ?
H27A C27A H27B 107.8 . . ?
C1B Cu1B N2B 156.48(6) . . ?
C1B Cu1B N1B 112.70(6) . . ?
N2B Cu1B N1B 90.71(5) . . ?
C1B Cu1B C2B 39.72(7) . . ?
N2B Cu1B C2B 116.91(7) . . ?
N1B Cu1B C2B 152.37(6) . . ?
C1B Cu1B N3B 102.66(6) . . ?
N2B Cu1B N3B 79.02(5) . . ?
N1B Cu1B N3B 78.46(5) . . ?
C2B Cu1B N3B 105.65(7) . . ?
C1B Cu1B N4B 107.41(6) . . ?
N2B Cu1B N4B 78.85(5) . . ?
N1B Cu1B N4B 77.63(5) . . ?
C2B Cu1B N4B 106.12(7) . . ?
N3B Cu1B N4B 146.99(5) . . ?
C16B N1B C12B 119.74(13) . . ?
C16B N1B Cu1B 121.11(10) . . ?
C12B N1B Cu1B 119.11(10) . . ?
C22B N2B C26B 120.01(13) . . ?
C22B N2B Cu1B 119.90(10) . . ?
C26B N2B Cu1B 119.16(10) . . ?
C11B N3B C21B 117.17(12) . . ?
C11B N3B Cu1B 104.53(9) . . ?
C21B N3B Cu1B 105.87(9) . . ?
C11B N3B H3B 110.1(11) . . ?
C21B N3B H3B 107.2(11) . . ?
Cu1B N3B H3B 111.9(12) . . ?
C17B N4B C27B 117.31(13) . . ?
C17B N4B Cu1B 107.08(9) . . ?
C27B N4B Cu1B 102.42(10) . . ?
C17B N4B H4B 107.4(13) . . ?
C27B N4B H4B 110.1(13) . . ?
Cu1B N4B H4B 112.6(13) . . ?
C2B C1B Cu1B 70.97(10) . . ?
C2B C1B H1BA 119.3(13) . . ?
Cu1B C1B H1BA 103.8(13) . . ?
C2B C1B H1BB 120.7(12) . . ?
Cu1B C1B H1BB 105.1(12) . . ?
H1BA C1B H1BB 118.8(17) . . ?
C1B C2B Cu1B 69.31(10) . . ?
C1B C2B H2BA 120.5(13) . . ?
Cu1B C2B H2BA 106.3(13) . . ?
C1B C2B H2BB 118.1(13) . . ?
Cu1B C2B H2BB 107.1(13) . . ?
H2BA C2B H2BB 119.5(18) . . ?
N3B C11B C12B 114.47(12) . . ?
N3B C11B H11C 108.6 . . ?
C12B C11B H11C 108.6 . . ?
N3B C11B H11D 108.6 . . ?
C12B C11B H11D 108.6 . . ?
H11C C11B H11D 107.6 . . ?
N1B C12B C13B 121.52(14) . . ?
N1B C12B C11B 117.88(13) . . ?
C13B C12B C11B 120.59(13) . . ?
C14B C13B C12B 118.68(14) . . ?
C14B C13B H13B 120.7 . . ?
C12B C13B H13B 120.7 . . ?
C13B C14B C15B 119.69(15) . . ?
C13B C14B H14B 120.2 . . ?
C15B C14B H14B 120.2 . . ?
C14B C15B C16B 118.74(15) . . ?
C14B C15B H15B 120.6 . . ?
C16B C15B H15B 120.6 . . ?
N1B C16B C15B 121.33(14) . . ?
N1B C16B C17B 118.13(14) . . ?
C15B C16B C17B 120.53(14) . . ?
N4B C17B C16B 114.80(13) . . ?
N4B C17B H17C 108.6 . . ?
C16B C17B H17C 108.6 . . ?
N4B C17B H17D 108.6 . . ?
C16B C17B H17D 108.6 . . ?
H17C C17B H17D 107.5 . . ?
N3B C21B C22B 114.36(12) . . ?
N3B C21B H21C 108.7 . . ?
C22B C21B H21C 108.7 . . ?
N3B C21B H21D 108.7 . . ?
C22B C21B H21D 108.7 . . ?
H21C C21B H21D 107.6 . . ?
N2B C22B C23B 121.30(14) . . ?
N2B C22B C21B 118.39(13) . . ?
C23B C22B C21B 120.30(13) . . ?
C24B C23B C22B 118.72(15) . . ?
C24B C23B H23B 120.6 . . ?
C22B C23B H23B 120.6 . . ?
C25B C24B C23B 119.44(14) . . ?
C25B C24B H24B 120.3 . . ?
C23B C24B H24B 120.3 . . ?
C24B C25B C26B 119.00(15) . . ?
C24B C25B H25B 120.5 . . ?
C26B C25B H25B 120.5 . . ?
N2B C26B C25B 121.15(14) . . ?
N2B C26B C27B 117.37(13) . . ?
C25B C26B C27B 121.47(14) . . ?
N4B C27B C26B 114.02(12) . . ?
N4B C27B H27C 108.7 . . ?
C26B C27B H27C 108.7 . . ?
N4B C27B H27D 108.7 . . ?
C26B C27B H27D 108.7 . . ?
H27C C27B H27D 107.6 . . ?
F12 P1 F16 89.86(6) . . ?
F12 P1 F15 90.38(6) . . ?
F16 P1 F15 179.76(7) . . ?
F12 P1 F11 90.51(6) . . ?
F16 P1 F11 90.56(6) . . ?
F15 P1 F11 89.46(5) . . ?
F12 P1 F14 179.77(7) . . ?
F16 P1 F14 90.14(6) . . ?
F15 P1 F14 89.63(6) . . ?
F11 P1 F14 89.72(6) . . ?
F12 P1 F13 90.39(6) . . ?
F16 P1 F13 90.20(6) . . ?
F15 P1 F13 89.78(6) . . ?
F11 P1 F13 178.83(6) . . ?
F14 P1 F13 89.38(6) . . ?
F23 P2 F24 90.11(6) . . ?
F23 P2 F25 90.32(6) . . ?
F24 P2 F25 90.54(6) . . ?
F23 P2 F21 179.72(7) . . ?
F24 P2 F21 90.01(6) . . ?
F25 P2 F21 89.93(6) . . ?
F23 P2 F26 89.87(6) . . ?
F24 P2 F26 90.17(6) . . ?
F25 P2 F26 179.27(6) . . ?
F21 P2 F26 89.88(6) . . ?
F23 P2 F22 89.93(6) . . ?
F24 P2 F22 179.92(7) . . ?
F25 P2 F22 89.39(6) . . ?
F21 P2 F22 89.95(6) . . ?
F26 P2 F22 89.90(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C21A N3A C11A C12A -79.22(17) . . . . ?
Cu1A N3A C11A C12A 36.28(14) . . . . ?
C16A N1A C12A C13A -5.0(2) . . . . ?
Cu1A N1A C12A C13A -166.55(11) . . . . ?
C16A N1A C12A C11A 174.84(13) . . . . ?
Cu1A N1A C12A C11A 13.25(17) . . . . ?
N3A C11A C12A N1A -36.78(19) . . . . ?
N3A C11A C12A C13A 143.02(15) . . . . ?
N1A C12A C13A C14A 1.3(2) . . . . ?
C11A C12A C13A C14A -178.51(14) . . . . ?
C12A C13A C14A C15A 2.3(2) . . . . ?
C13A C14A C15A C16A -2.3(2) . . . . ?
C12A N1A C16A C15A 5.0(2) . . . . ?
Cu1A N1A C16A C15A 166.55(11) . . . . ?
C12A N1A C16A C17A -175.23(13) . . . . ?
Cu1A N1A C16A C17A -13.70(17) . . . . ?
C14A C15A C16A N1A -1.4(2) . . . . ?
C14A C15A C16A C17A 178.85(13) . . . . ?
C27A N4A C17A C16A 95.69(15) . . . . ?
Cu1A N4A C17A C16A -18.71(14) . . . . ?
N1A C16A C17A N4A 22.73(19) . . . . ?
C15A C16A C17A N4A -157.52(13) . . . . ?
C11A N3A C21A C22A 98.98(15) . . . . ?
Cu1A N3A C21A C22A -14.06(15) . . . . ?
C26A N2A C22A C23A 5.4(2) . . . . ?
Cu1A N2A C22A C23A 176.80(11) . . . . ?
C26A N2A C22A C21A -174.79(13) . . . . ?
Cu1A N2A C22A C21A -3.34(17) . . . . ?
N3A C21A C22A N2A 13.0(2) . . . . ?
N3A C21A C22A C23A -167.16(13) . . . . ?
N2A C22A C23A C24A -2.2(2) . . . . ?
C21A C22A C23A C24A 177.97(14) . . . . ?
C22A C23A C24A C25A -1.8(2) . . . . ?
C23A C24A C25A C26A 2.5(2) . . . . ?
C22A N2A C26A C25A -4.6(2) . . . . ?
Cu1A N2A C26A C25A -176.22(10) . . . . ?
C22A N2A C26A C27A 176.74(13) . . . . ?
Cu1A N2A C26A C27A 5.11(16) . . . . ?
C24A C25A C26A N2A 0.6(2) . . . . ?
C24A C25A C26A C27A 179.26(14) . . . . ?
C17A N4A C27A C26A -83.80(15) . . . . ?
Cu1A N4A C27A C26A 32.53(14) . . . . ?
N2A C26A C27A N4A -28.53(18) . . . . ?
C25A C26A C27A N4A 152.81(13) . . . . ?
C21B N3B C11B C12B -92.78(16) . . . . ?
Cu1B N3B C11B C12B 23.99(14) . . . . ?
C16B N1B C12B C13B -5.5(2) . . . . ?
Cu1B N1B C12B C13B 176.67(11) . . . . ?
C16B N1B C12B C11B 175.22(13) . . . . ?
Cu1B N1B C12B C11B -2.59(17) . . . . ?
N3B C11B C12B N1B -17.17(19) . . . . ?
N3B C11B C12B C13B 163.57(14) . . . . ?
N1B C12B C13B C14B 1.2(2) . . . . ?
C11B C12B C13B C14B -179.58(14) . . . . ?
C12B C13B C14B C15B 2.7(2) . . . . ?
C13B C14B C15B C16B -2.2(2) . . . . ?
C12B N1B C16B C15B 6.0(2) . . . . ?
Cu1B N1B C16B C15B -176.24(11) . . . . ?
C12B N1B C16B C17B -172.95(13) . . . . ?
Cu1B N1B C16B C17B 4.82(18) . . . . ?
C14B C15B C16B N1B -2.1(2) . . . . ?
C14B C15B C16B C17B 176.79(14) . . . . ?
C27B N4B C17B C16B 104.07(15) . . . . ?
Cu1B N4B C17B C16B -10.25(15) . . . . ?
N1B C16B C17B N4B 5.1(2) . . . . ?
C15B C16B C17B N4B -173.85(14) . . . . ?
C11B N3B C21B C22B 99.50(15) . . . . ?
Cu1B N3B C21B C22B -16.54(15) . . . . ?
C26B N2B C22B C23B 6.4(2) . . . . ?
Cu1B N2B C22B C23B 175.26(11) . . . . ?
C26B N2B C22B C21B -172.53(13) . . . . ?
Cu1B N2B C22B C21B -3.63(18) . . . . ?
N3B C21B C22B N2B 15.1(2) . . . . ?
N3B C21B C22B C23B -163.81(14) . . . . ?
N2B C22B C23B C24B -1.8(2) . . . . ?
C21B C22B C23B C24B 177.07(14) . . . . ?
C22B C23B C24B C25B -3.3(2) . . . . ?
C23B C24B C25B C26B 3.9(2) . . . . ?
C22B N2B C26B C25B -5.8(2) . . . . ?
Cu1B N2B C26B C25B -174.75(11) . . . . ?
C22B N2B C26B C27B 174.85(14) . . . . ?
Cu1B N2B C26B C27B 5.87(18) . . . . ?
C24B C25B C26B N2B 0.6(2) . . . . ?
C24B C25B C26B C27B 179.99(15) . . . . ?
C17B N4B C27B C26B -87.08(17) . . . . ?
Cu1B N4B C27B C26B 29.80(16) . . . . ?
N2B C26B C27B N4B -27.3(2) . . . . ?
C25B C26B C27B N4B 153.32(15) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N3A H3A F22 0.937(15) 2.392(18) 3.2319(16) 149.0(18) 1_565 yes
N3A H3A F25 0.937(15) 2.266(17) 3.1308(16) 153.1(19) 1_565 yes
N4A H4A F15 0.918(14) 2.170(15) 3.0856(16) 175.1(17) . yes
N3B H3B F23 0.917(14) 2.233(15) 3.1038(16) 158.5(15) . yes
N4B H4B F13 0.932(15) 2.182(16) 3.0661(16) 158.0(18) . yes

_refine_diff_density_max         0.371
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.051

####################################################################### 
# 
# 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_jk715a
_database_code_depnum_ccdc_archive 'CCDC 2176965'
loop_
_audit_author_name
_audit_author_address
'Robert R. Fayzullin'
;Arbuzov Institute of Organic and Physical Chemistry, FRC Kazan Scientific Center, RAS
Russia
;
_audit_update_record             
;
2022-06-04 deposited with the CCDC.	2022-08-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C18 H24 Cu N4 1+, F6 P 1-'
_chemical_formula_sum            'C18 H24 Cu F6 N4 P'
_exptl_crystal_recrystallization_method 
'layering an acetone solution with diethyl ether'
_chemical_melting_point          ?

_exptl_crystal_description       prism
_exptl_crystal_colour            'pale yellow'
_diffrn_ambient_temperature      95(2)
_chemical_formula_weight         504.92

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'
N N 0.0311 0.0180 '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'
P P 0.2955 0.4335 '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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           108
_space_group_name_H-M_alt        'I 4 c m'
_space_group_name_Hall           'I 4 -2c'
_chemical_absolute_configuration .

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

_cell_length_a                   11.00109(8)
_cell_length_b                   11.00109(8)
_cell_length_c                   17.2226(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2084.34(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    95(2)
_cell_measurement_reflns_used    4095
_cell_measurement_theta_min      5.6830
_cell_measurement_theta_max      79.5180
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_F_000             1032
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.129
_exptl_crystal_size_mid          0.067
_exptl_crystal_size_min          0.036
_exptl_absorpt_coefficient_mu    2.814
_shelx_estimated_absorpt_T_min   0.713
_shelx_estimated_absorpt_T_max   0.905
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.658
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019).
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model. Empirical absorption correction using
spherical harmonics, frame scaling and detector area scaling,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa dual offset/far'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            3871
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         5.688
_diffrn_reflns_theta_max         75.693
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.923
_diffrn_reflns_point_group_measured_fraction_full 0.938
_reflns_number_total             1086
_reflns_number_gt                1063
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.795
_reflns_Friedel_fraction_max     0.850
_reflns_Friedel_fraction_full    0.876

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    
;
WinGX (Farrugia, 2012); ORTEP-3 (Farrugia, 2012);
PLATON (Spek, 2009); Olex2 (Dolomanov et al., 2009)
;
_computing_publication_material  
;
WinGX (Farrugia, 2012); ORTEP-3 (Farrugia, 2012);
PLATON (Spek, 2009); Olex2 (Dolomanov et al., 2009)
;
_refine_special_details          
;
Refined as a 2-component inversion twin.

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)+(0.0563P)²+0.1004P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.41(6)
_refine_ls_number_reflns         1086
_refine_ls_number_parameters     90
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0266
_refine_ls_R_factor_gt           0.0260
_refine_ls_wR_factor_ref         0.0716
_refine_ls_wR_factor_gt          0.0712
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.079
_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 0.500000 1.000000 0.67312(4) 0.0179(2) Uani 1 4 d S T P . .
N1 N 0.58689(16) 0.91311(16) 0.58385(17) 0.0205(5) Uani 1 2 d S T P . .
N2 N 0.35170(16) 0.85170(16) 0.63704(18) 0.0242(6) Uani 1 2 d S T P . .
C1 C 0.5437(2) 0.9563(2) 0.7844(2) 0.0248(6) Uani 1 2 d S T P . .
H1 H 0.526(3) 0.868(3) 0.789(2) 0.019(6) Uiso 1 1 d . . . . .
C11 C 0.4235(2) 0.7654(2) 0.59084(17) 0.0297(5) Uani 1 1 d . . . . .
H11A H 0.368982 0.723772 0.553643 0.036 Uiso 1 1 calc R U . . .
H11B H 0.457787 0.702859 0.625913 0.036 Uiso 1 1 calc R U . . .
C12 C 0.5261(2) 0.8244(2) 0.54640(15) 0.0238(5) Uani 1 1 d . . . . .
C13 C 0.5582(3) 0.7879(3) 0.47227(16) 0.0319(6) Uani 1 1 d . . . . .
H13 H 0.515274 0.724236 0.447016 0.038 Uiso 1 1 calc R U . . .
C14 C 0.6541(2) 0.8459(2) 0.4356(2) 0.0349(9) Uani 1 2 d S T P . .
H14 H 0.679962 0.820038 0.385589 0.042 Uiso 1 2 calc R U P . .
C21 C 0.2875(2) 0.7875(2) 0.6996(2) 0.0315(8) Uani 1 2 d DS T P . .
H21A H 0.2285(17) 0.7285(17) 0.680(4) 0.047 Uiso 1 2 d DS U P . .
H21B H 0.348(3) 0.749(3) 0.7331(18) 0.047 Uiso 1 1 d D U . . .
P1 P 0.500000 0.500000 0.30824(9) 0.0239(4) Uani 1 4 d S T P . .
F1 F 0.46474(18) 0.64126(12) 0.30882(13) 0.0392(4) Uani 1 1 d . . . . .
F2 F 0.500000 0.500000 0.2155(2) 0.0362(10) Uani 1 4 d S T P . .
F3 F 0.500000 0.500000 0.4022(2) 0.0353(9) Uani 1 4 d S T P . .


_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 C1 2.033(4) 2_675 ?
Cu1 C1 2.033(4) . ?
Cu1 N1 2.047(3) . ?
Cu1 N1 2.047(3) 2_675 ?
Cu1 N2 2.389(3) 2_675 ?
Cu1 N2 2.389(3) . ?
N1 C12 1.348(3) 15_664 ?
N1 C12 1.348(3) . ?
N2 C21 1.469(5) . ?
N2 C11 1.469(3) . ?
N2 C11 1.469(3) 16_454 ?
C1 C1 1.359(7) 2_675 ?
C1 H1 0.99(3) . ?
C1 H1 0.99(3) 15_664 ?
C11 C12 1.510(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.384(4) . ?
C13 C14 1.386(4) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C21 H21A 0.980(7) . ?
C21 H21B 0.982(7) . ?
C21 H21B 0.982(7) 16_454 ?
P1 F2 1.597(5) . ?
P1 F1 1.6018(13) . ?
P1 F1 1.6018(13) 4_565 ?
P1 F1 1.6018(13) 3_655 ?
P1 F1 1.6018(13) 2_665 ?
P1 F3 1.618(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Cu1 C1 39.0(2) 2_675 . ?
C1 Cu1 N1 158.20(13) 2_675 . ?
C1 Cu1 N1 119.16(13) . . ?
C1 Cu1 N1 119.16(13) 2_675 2_675 ?
C1 Cu1 N1 158.20(13) . 2_675 ?
N1 Cu1 N1 82.64(16) . 2_675 ?
C1 Cu1 N2 104.19(7) 2_675 2_675 ?
C1 Cu1 N2 104.19(7) . 2_675 ?
N1 Cu1 N2 78.74(6) . 2_675 ?
N1 Cu1 N2 78.74(6) 2_675 2_675 ?
C1 Cu1 N2 104.19(7) 2_675 . ?
C1 Cu1 N2 104.19(7) . . ?
N1 Cu1 N2 78.74(6) . . ?
N1 Cu1 N2 78.74(6) 2_675 . ?
N2 Cu1 N2 149.85(16) 2_675 . ?
C12 N1 C12 119.4(3) 15_664 . ?
C12 N1 Cu1 117.75(15) 15_664 . ?
C12 N1 Cu1 117.75(15) . . ?
C21 N2 C11 110.17(17) . . ?
C21 N2 C11 110.17(17) . 16_454 ?
C11 N2 C11 113.7(3) . 16_454 ?
C21 N2 Cu1 117.8(2) . . ?
C11 N2 Cu1 102.41(14) . . ?
C11 N2 Cu1 102.41(14) 16_454 . ?
C1 C1 Cu1 70.48(10) 2_675 . ?
C1 C1 H1 123.7(18) 2_675 . ?
Cu1 C1 H1 105(2) . . ?
C1 C1 H1 123.7(18) 2_675 15_664 ?
Cu1 C1 H1 105(2) . 15_664 ?
H1 C1 H1 112(4) . 15_664 ?
N2 C11 C12 113.5(2) . . ?
N2 C11 H11A 108.9 . . ?
C12 C11 H11A 108.9 . . ?
N2 C11 H11B 108.9 . . ?
C12 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
N1 C12 C13 121.6(3) . . ?
N1 C12 C11 116.1(2) . . ?
C13 C12 C11 122.3(2) . . ?
C12 C13 C14 118.8(3) . . ?
C12 C13 H13 120.6 . . ?
C14 C13 H13 120.6 . . ?
C13 C14 C13 119.5(3) 15_664 . ?
C13 C14 H14 120.2 15_664 . ?
C13 C14 H14 120.2 . . ?
N2 C21 H21A 112(4) . . ?
N2 C21 H21B 108(2) . . ?
H21A C21 H21B 112(3) . . ?
N2 C21 H21B 108(2) . 16_454 ?
H21A C21 H21B 112(3) . 16_454 ?
H21B C21 H21B 104(5) . 16_454 ?
F2 P1 F1 90.36(11) . . ?
F2 P1 F1 90.36(11) . 4_565 ?
F1 P1 F1 89.997(2) . 4_565 ?
F2 P1 F1 90.36(11) . 3_655 ?
F1 P1 F1 89.999(2) . 3_655 ?
F1 P1 F1 179.3(2) 4_565 3_655 ?
F2 P1 F1 90.36(11) . 2_665 ?
F1 P1 F1 179.3(2) . 2_665 ?
F1 P1 F1 89.998(2) 4_565 2_665 ?
F1 P1 F1 89.998(2) 3_655 2_665 ?
F2 P1 F3 180.0 . . ?
F1 P1 F3 89.64(11) . . ?
F1 P1 F3 89.64(11) 4_565 . ?
F1 P1 F3 89.64(11) 3_655 . ?
F1 P1 F3 89.64(11) 2_665 . ?

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
C21 N2 C11 C12 -158.4(2) . . . . ?
C11 N2 C11 C12 77.4(3) 16_454 . . . ?
Cu1 N2 C11 C12 -32.3(3) . . . . ?
C12 N1 C12 C13 4.8(5) 15_664 . . . ?
Cu1 N1 C12 C13 158.93(19) . . . . ?
C12 N1 C12 C11 -176.75(17) 15_664 . . . ?
Cu1 N1 C12 C11 -22.6(3) . . . . ?
N2 C11 C12 N1 39.5(3) . . . . ?
N2 C11 C12 C13 -142.0(3) . . . . ?
N1 C12 C13 C14 -1.1(4) . . . . ?
C11 C12 C13 C14 -179.4(3) . . . . ?
C12 C13 C14 C13 -2.7(5) . . . 15_664 ?

_refine_diff_density_max         0.651
_refine_diff_density_min         -0.289
_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_jk347
_database_code_depnum_ccdc_archive 'CCDC 2176966'
loop_
_audit_author_name
_audit_author_address
'Robert R. Fayzullin'
;Arbuzov Institute of Organic and Physical Chemistry, FRC Kazan Scientific Center, RAS
Russia
;
_audit_update_record             
;
2022-06-04 deposited with the CCDC.	2022-08-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C24 H36 Cu N4, F6 P'
_chemical_formula_sum            'C24 H36 Cu F6 N4 P'
_exptl_crystal_recrystallization_method 
'layering an acetone solution with diethyl ether'
_chemical_melting_point          ?

_exptl_crystal_description       plank
_exptl_crystal_colour            yellow
_diffrn_ambient_temperature      93(2)
_chemical_formula_weight         589.08

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           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'
_chemical_absolute_configuration .

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

_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.
;

_cell_length_a                   15.7889(3)
_cell_length_b                   8.07430(13)
_cell_length_c                   20.8731(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.7210(16)
_cell_angle_gamma                90
_cell_volume                     2636.88(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    25188
_cell_measurement_theta_min      2.9630
_cell_measurement_theta_max      32.2310
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_F_000             1224
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.092
_exptl_crystal_size_min          0.052
_exptl_absorpt_coefficient_mu    0.952
_shelx_estimated_absorpt_T_min   0.863
_shelx_estimated_absorpt_T_max   0.952
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.662
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015).
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model. Empirical absorption correction using
spherical harmonics, frame scaling and detector area scaling,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa dual offset/far'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            49861
_diffrn_reflns_av_unetI/netI     0.0181
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.604
_diffrn_reflns_theta_max         32.229
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4462
_reflns_number_gt                4116
_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       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    
;
WinGX (Farrugia, 2012); ORTEP-3 (Farrugia, 2012);
PLATON (Spek, 2009); Olex2 (Dolomanov et al., 2009)
;
_computing_publication_material  
;
WinGX (Farrugia, 2012); ORTEP-3 (Farrugia, 2012);
PLATON (Spek, 2009); Olex2 (Dolomanov et al., 2009)
;
_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)+(0.0443P)²+1.7832P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4462
_refine_ls_number_parameters     176
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0270
_refine_ls_wR_factor_ref         0.0788
_refine_ls_wR_factor_gt          0.0770
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_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 0.500000 0.23323(2) 0.750000 0.01559(6) Uani 1 2 d S T P . .
N1 N 0.58757(5) 0.41122(11) 0.74608(4) 0.01425(15) Uani 1 1 d . . . . .
N2 N 0.47623(5) 0.33326(11) 0.63503(4) 0.01456(15) Uani 1 1 d . . . . .
C1 C 0.54363(9) -0.00180(14) 0.74928(6) 0.0271(2) Uani 1 1 d D . . . .
H1A H 0.5836(10) -0.018(2) 0.7878(7) 0.031(4) Uiso 1 1 d D . . . .
H1B H 0.5667(11) -0.018(2) 0.7094(7) 0.037(5) Uiso 1 1 d D . . . .
C11 C 0.56783(6) 0.35870(13) 0.62979(4) 0.01734(18) Uani 1 1 d . . . . .
H11A H 0.573346 0.424267 0.590482 0.021 Uiso 1 1 calc R U . . .
H11B H 0.595475 0.249984 0.625406 0.021 Uiso 1 1 calc R U . . .
C12 C 0.61300(6) 0.44797(13) 0.68844(4) 0.01537(17) Uani 1 1 d . . . . .
C13 C 0.67487(7) 0.56741(14) 0.68310(5) 0.02071(19) Uani 1 1 d . . . . .
H13 H 0.692455 0.591668 0.642344 0.025 Uiso 1 1 calc R U . . .
C14 C 0.71069(7) 0.65102(16) 0.73849(5) 0.0243(2) Uani 1 1 d . . . . .
H14 H 0.755912 0.727698 0.736533 0.029 Uiso 1 1 calc R U . . .
C15 C 0.67969(7) 0.62130(14) 0.79677(5) 0.02088(19) Uani 1 1 d . . . . .
H15 H 0.701725 0.680523 0.834702 0.025 Uiso 1 1 calc R U . . .
C16 C 0.61567(6) 0.50298(12) 0.79847(4) 0.01478(16) Uani 1 1 d . . . . .
C17 C 0.56825(6) 0.49162(12) 0.85718(4) 0.01506(16) Uani 1 1 d . . . . .
H17A H 0.609716 0.510770 0.896446 0.018 Uiso 1 1 calc R U . . .
H17B H 0.525626 0.582129 0.854545 0.018 Uiso 1 1 calc R U . . .
C21 C 0.43048(7) 0.23022(13) 0.58060(5) 0.01789(18) Uani 1 1 d . . . . .
C22 C 0.43013(7) 0.31094(15) 0.51366(5) 0.0216(2) Uani 1 1 d . . . . .
H22A H 0.404310 0.421297 0.513759 0.032 Uiso 1 1 calc R U . . .
H22B H 0.396906 0.242141 0.480686 0.032 Uiso 1 1 calc R U . . .
H22C H 0.488957 0.320718 0.503955 0.032 Uiso 1 1 calc R U . . .
C23 C 0.33796(7) 0.20691(16) 0.59413(5) 0.0237(2) Uani 1 1 d . . . . .
H23A H 0.338057 0.162388 0.637813 0.036 Uiso 1 1 calc R U . . .
H23B H 0.308390 0.129548 0.562532 0.036 Uiso 1 1 calc R U . . .
H23C H 0.308423 0.313931 0.590661 0.036 Uiso 1 1 calc R U . . .
C24 C 0.47243(8) 0.05940(14) 0.57923(5) 0.0247(2) Uani 1 1 d . . . . .
H24A H 0.529815 0.071404 0.566819 0.037 Uiso 1 1 calc R U . . .
H24B H 0.437772 -0.011333 0.547768 0.037 Uiso 1 1 calc R U . . .
H24C H 0.476546 0.008870 0.622223 0.037 Uiso 1 1 calc R U . . .
P1 P 0.750000 0.250000 0.500000 0.01810(8) Uani 1 2 d S . P . .
F1 F 0.76376(5) 0.42488(9) 0.46597(3) 0.02749(15) Uani 1 1 d . . . . .
F2 F 0.74682(5) 0.34169(10) 0.56788(3) 0.03057(16) Uani 1 1 d . . . . .
F3 F 0.64849(5) 0.26988(10) 0.48308(4) 0.03061(17) 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 N1 2.0035(8) . ?
Cu1 N1 2.0035(8) 2_656 ?
Cu1 C1 2.0197(12) 2_656 ?
Cu1 C1 2.0197(11) . ?
Cu1 N2 2.5119(8) 2_656 ?
Cu1 N2 2.5119(8) . ?
N1 C16 1.3457(12) . ?
N1 C12 1.3516(11) . ?
N2 C17 1.4783(13) 2_656 ?
N2 C11 1.4794(12) . ?
N2 C21 1.5114(13) . ?
C1 C1 1.382(3) 2_656 ?
C1 H1A 0.962(13) . ?
C1 H1B 0.961(13) . ?
C11 C12 1.5140(13) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.3878(14) . ?
C13 C14 1.3916(15) . ?
C13 H13 0.9500 . ?
C14 C15 1.3919(14) . ?
C14 H14 0.9500 . ?
C15 C16 1.3947(14) . ?
C15 H15 0.9500 . ?
C16 C17 1.5223(12) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C21 C24 1.5319(16) . ?
C21 C23 1.5361(14) . ?
C21 C22 1.5413(14) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
P1 F3 1.6023(8) . ?
P1 F3 1.6023(8) 7_656 ?
P1 F2 1.6054(7) 7_656 ?
P1 F2 1.6054(7) . ?
P1 F1 1.6085(7) . ?
P1 F1 1.6085(7) 7_656 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 N1 88.33(5) . 2_656 ?
N1 Cu1 C1 155.82(5) . 2_656 ?
N1 Cu1 C1 115.83(4) 2_656 2_656 ?
N1 Cu1 C1 115.83(4) . . ?
N1 Cu1 C1 155.82(5) 2_656 . ?
C1 Cu1 C1 40.02(8) 2_656 . ?
N1 Cu1 N2 78.05(3) . 2_656 ?
N1 Cu1 N2 75.27(3) 2_656 2_656 ?
C1 Cu1 N2 107.60(4) 2_656 2_656 ?
C1 Cu1 N2 107.57(4) . 2_656 ?
N1 Cu1 N2 75.27(3) . . ?
N1 Cu1 N2 78.05(3) 2_656 . ?
C1 Cu1 N2 107.57(4) 2_656 . ?
C1 Cu1 N2 107.60(4) . . ?
N2 Cu1 N2 142.49(4) 2_656 . ?
C16 N1 C12 119.83(8) . . ?
C16 N1 Cu1 121.05(6) . . ?
C12 N1 Cu1 118.88(6) . . ?
C17 N2 C11 111.82(8) 2_656 . ?
C17 N2 C21 111.88(8) 2_656 . ?
C11 N2 C21 113.20(7) . . ?
C17 N2 Cu1 100.68(5) 2_656 . ?
C11 N2 Cu1 95.35(5) . . ?
C21 N2 Cu1 122.42(6) . . ?
C1 C1 Cu1 69.99(4) 2_656 . ?
C1 C1 H1A 121.7(10) 2_656 . ?
Cu1 C1 H1A 107.9(11) . . ?
C1 C1 H1B 120.9(11) 2_656 . ?
Cu1 C1 H1B 107.8(11) . . ?
H1A C1 H1B 115.0(15) . . ?
N2 C11 C12 111.42(7) . . ?
N2 C11 H11A 109.3 . . ?
C12 C11 H11A 109.3 . . ?
N2 C11 H11B 109.3 . . ?
C12 C11 H11B 109.3 . . ?
H11A C11 H11B 108.0 . . ?
N1 C12 C13 121.37(9) . . ?
N1 C12 C11 116.83(8) . . ?
C13 C12 C11 121.74(8) . . ?
C12 C13 C14 118.83(9) . . ?
C12 C13 H13 120.6 . . ?
C14 C13 H13 120.6 . . ?
C13 C14 C15 119.41(10) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
C14 C15 C16 118.78(9) . . ?
C14 C15 H15 120.6 . . ?
C16 C15 H15 120.6 . . ?
N1 C16 C15 121.17(8) . . ?
N1 C16 C17 118.47(8) . . ?
C15 C16 C17 119.88(8) . . ?
N2 C17 C16 115.66(8) 2_656 . ?
N2 C17 H17A 108.4 2_656 . ?
C16 C17 H17A 108.4 . . ?
N2 C17 H17B 108.4 2_656 . ?
C16 C17 H17B 108.4 . . ?
H17A C17 H17B 107.4 . . ?
N2 C21 C24 110.21(9) . . ?
N2 C21 C23 107.43(8) . . ?
C24 C21 C23 108.50(9) . . ?
N2 C21 C22 113.07(8) . . ?
C24 C21 C22 108.22(8) . . ?
C23 C21 C22 109.31(9) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
F3 P1 F3 180.0 . 7_656 ?
F3 P1 F2 90.04(4) . 7_656 ?
F3 P1 F2 89.96(4) 7_656 7_656 ?
F3 P1 F2 89.96(4) . . ?
F3 P1 F2 90.04(4) 7_656 . ?
F2 P1 F2 180.00(6) 7_656 . ?
F3 P1 F1 90.30(4) . . ?
F3 P1 F1 89.70(4) 7_656 . ?
F2 P1 F1 89.60(4) 7_656 . ?
F2 P1 F1 90.40(4) . . ?
F3 P1 F1 89.70(4) . 7_656 ?
F3 P1 F1 90.30(4) 7_656 7_656 ?
F2 P1 F1 90.41(4) 7_656 7_656 ?
F2 P1 F1 89.59(4) . 7_656 ?
F1 P1 F1 180.0 . 7_656 ?

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
C17 N2 C11 C12 58.05(10) 2_656 . . . ?
C21 N2 C11 C12 -174.47(8) . . . . ?
Cu1 N2 C11 C12 -45.72(8) . . . . ?
C16 N1 C12 C13 7.03(15) . . . . ?
Cu1 N1 C12 C13 -178.50(8) . . . . ?
C16 N1 C12 C11 -170.13(9) . . . . ?
Cu1 N1 C12 C11 4.34(12) . . . . ?
N2 C11 C12 N1 36.06(12) . . . . ?
N2 C11 C12 C13 -141.08(10) . . . . ?
N1 C12 C13 C14 -0.38(16) . . . . ?
C11 C12 C13 C14 176.64(10) . . . . ?
C12 C13 C14 C15 -4.38(18) . . . . ?
C13 C14 C15 C16 2.60(18) . . . . ?
C12 N1 C16 C15 -8.89(14) . . . . ?
Cu1 N1 C16 C15 176.77(8) . . . . ?
C12 N1 C16 C17 163.14(9) . . . . ?
Cu1 N1 C16 C17 -11.20(12) . . . . ?
C14 C15 C16 N1 4.06(16) . . . . ?
C14 C15 C16 C17 -167.86(10) . . . . ?
N1 C16 C17 N2 27.48(12) . . . 2_656 ?
C15 C16 C17 N2 -160.38(9) . . . 2_656 ?
C17 N2 C21 C24 -173.38(8) 2_656 . . . ?
C11 N2 C21 C24 59.17(11) . . . . ?
Cu1 N2 C21 C24 -53.94(10) . . . . ?
C17 N2 C21 C23 -55.34(10) 2_656 . . . ?
C11 N2 C21 C23 177.21(9) . . . . ?
Cu1 N2 C21 C23 64.10(10) . . . . ?
C17 N2 C21 C22 65.35(10) 2_656 . . . ?
C11 N2 C21 C22 -62.09(12) . . . . ?
Cu1 N2 C21 C22 -175.20(7) . . . . ?

_refine_diff_density_max         0.527
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.064

####################################################################### 
# 
# 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_jk349
_database_code_depnum_ccdc_archive 'CCDC 2176967'
loop_
_audit_author_name
_audit_author_address
'Robert R. Fayzullin'
;Arbuzov Institute of Organic and Physical Chemistry, FRC Kazan Scientific Center, RAS
Russia
;
_audit_update_record             
;
2022-06-04 deposited with the CCDC.	2022-08-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C30 H36 Cu2 N8 2+, 2(F6 P 1-), C3 H6 O'
_chemical_formula_sum            'C33 H42 Cu2 F12 N8 O P2'
_exptl_crystal_recrystallization_method 
'slow evaporation of an acetone solution'
_chemical_melting_point          ?

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_diffrn_ambient_temperature      93(2)
_chemical_formula_weight         983.76

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           74
_space_group_name_H-M_alt        'I m m a'
_space_group_name_Hall           '-I 2b 2'
_chemical_absolute_configuration .

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

_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.
;

_cell_length_a                   18.1722(3)
_cell_length_b                   13.8167(3)
_cell_length_c                   15.4821(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3887.25(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    20237
_cell_measurement_theta_min      2.9840
_cell_measurement_theta_max      30.9620
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.681
_exptl_crystal_F_000             2000
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.088
_exptl_crystal_size_mid          0.062
_exptl_crystal_size_min          0.042
_exptl_absorpt_coefficient_mu    1.275
_shelx_estimated_absorpt_T_min   0.896
_shelx_estimated_absorpt_T_max   0.948
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.827
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015).
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model. Empirical absorption correction using
spherical harmonics, frame scaling and detector area scaling,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa dual offset/far'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            41143
_diffrn_reflns_av_unetI/netI     0.0206
_diffrn_reflns_av_R_equivalents  0.0584
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.976
_diffrn_reflns_theta_max         29.447
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2877
_reflns_number_gt                2727
_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       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    
;
WinGX (Farrugia, 2012); ORTEP-3 (Farrugia, 2012);
PLATON (Spek, 2009); Olex2 (Dolomanov et al., 2009)
;
_computing_publication_material  
;
WinGX (Farrugia, 2012); ORTEP-3 (Farrugia, 2012);
PLATON (Spek, 2009); Olex2 (Dolomanov et al., 2009)
;
_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)+(0.0279P)²+28.2763P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2877
_refine_ls_number_parameters     164
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0491
_refine_ls_wR_factor_ref         0.1191
_refine_ls_wR_factor_gt          0.1183
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_restrained_S_all      1.096
_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 0.25407(3) 0.250000 0.37664(3) 0.02085(13) Uani 1 2 d S T P . .
N1 N 0.26297(12) 0.34977(17) 0.47520(14) 0.0211(4) Uani 1 1 d . . . . .
N2 N 0.13342(18) 0.250000 0.4359(2) 0.0233(7) Uani 1 2 d DS T P . .
H2 H 0.096(2) 0.250000 0.390(2) 0.029(13) Uiso 1 2 d DS . P . .
N3 N 0.38212(19) 0.250000 0.4024(2) 0.0264(7) Uani 1 2 d DS T P . .
H3 H 0.416(3) 0.250000 0.352(2) 0.039(15) Uiso 1 2 d DS . P . .
C1 C 0.250000 0.1977(3) 0.250000 0.0248(8) Uani 1 2 d DS T P . .
H1 H 0.2990(7) 0.155(2) 0.250(2) 0.033(10) Uiso 1 1 d D . . . .
C11 C 0.12970(14) 0.3403(2) 0.48619(18) 0.0254(6) Uani 1 1 d . . . . .
H11A H 0.093665 0.332207 0.533596 0.030 Uiso 1 1 calc R U . . .
H11B H 0.111940 0.393132 0.448359 0.030 Uiso 1 1 calc R U . . .
C12 C 0.20360(14) 0.3688(2) 0.52423(17) 0.0214(5) Uani 1 1 d . . . . .
C13 C 0.20967(17) 0.4138(2) 0.60414(18) 0.0269(6) Uani 1 1 d . . . . .
H13 H 0.167002 0.429460 0.636724 0.032 Uiso 1 1 calc R U . . .
C14 C 0.27929(19) 0.4355(2) 0.63541(18) 0.0315(7) Uani 1 1 d . . . . .
H14 H 0.284816 0.467462 0.689359 0.038 Uiso 1 1 calc R U . . .
C15 C 0.34075(17) 0.4102(2) 0.58734(19) 0.0281(6) Uani 1 1 d . . . . .
H15 H 0.388920 0.421982 0.608736 0.034 Uiso 1 1 calc R U . . .
C16 C 0.33017(14) 0.3671(2) 0.50693(18) 0.0221(5) Uani 1 1 d . . . . .
C17 C 0.39499(15) 0.3393(2) 0.4514(2) 0.0287(6) Uani 1 1 d . . . . .
H17A H 0.405621 0.392618 0.410587 0.034 Uiso 1 1 calc R U . . .
H17B H 0.438758 0.330532 0.488681 0.034 Uiso 1 1 calc R U . . .
P1 P 0.500000 0.44593(7) 0.22360(6) 0.0190(2) Uani 1 2 d S T P . .
F1 F 0.41182(10) 0.44561(17) 0.22430(13) 0.0387(5) Uani 1 1 d . . . . .
F2 F 0.500000 0.3598(2) 0.29214(18) 0.0356(6) Uani 1 2 d S T P . .
F3 F 0.500000 0.5229(2) 0.30085(18) 0.0374(6) Uani 1 2 d S T P . .
F4 F 0.500000 0.5305(2) 0.1539(2) 0.0470(8) Uani 1 2 d S T P . .
F5 F 0.500000 0.3673(2) 0.14662(16) 0.0311(6) Uani 1 2 d S T P . .
O4 O 0.500000 0.750000 0.3744(3) 0.0346(10) Uani 1 4 d S T P . .
C41 C 0.500000 0.750000 0.2973(4) 0.0277(12) Uani 1 4 d S T P . .
C42 C 0.4297(3) 0.750000 0.2459(3) 0.0375(10) Uani 1 2 d DS T P . .
H42A H 0.3844(19) 0.750000 0.280(3) 0.056 Uiso 1 2 d DS U P . .
H42B H 0.429(3) 0.8078(18) 0.209(2) 0.056 Uiso 1 1 d D 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 N1 2.063(2) . ?
Cu1 N1 2.063(2) 11_565 ?
Cu1 C1 2.0907(15) 13 ?
Cu1 C1 2.0907(15) . ?
Cu1 N3 2.361(4) . ?
Cu1 N2 2.377(3) . ?
N1 C16 1.338(3) . ?
N1 C12 1.345(3) . ?
N2 C11 1.472(3) . ?
N2 C11 1.472(3) 11_565 ?
N2 H2 0.986(19) . ?
N3 C17 1.467(4) 11_565 ?
N3 C17 1.467(4) . ?
N3 H3 1.000(19) . ?
C1 C1 1.444(8) 13 ?
C1 H1 1.065(16) . ?
C1 H1 1.065(16) 7_545 ?
C11 C12 1.518(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.389(4) . ?
C13 C14 1.387(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.387(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.394(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.508(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
P1 F4 1.591(3) . ?
P1 F2 1.594(3) . ?
P1 F3 1.600(3) . ?
P1 F1 1.6024(18) . ?
P1 F1 1.6025(18) 12_655 ?
P1 F5 1.613(3) . ?
O4 C41 1.195(8) . ?
C41 C42 1.505(6) 2_665 ?
C41 C42 1.505(6) . ?
C42 H42A 0.979(5) . ?
C42 H42B 0.978(5) . ?
C42 H42B 0.978(5) 11_575 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 N1 83.88(13) . 11_565 ?
N1 Cu1 C1 117.76(13) . 13 ?
N1 Cu1 C1 158.02(12) 11_565 13 ?
N1 Cu1 C1 158.02(12) . . ?
N1 Cu1 C1 117.76(13) 11_565 . ?
C1 Cu1 C1 40.4(2) 13 . ?
N1 Cu1 N3 78.33(9) . . ?
N1 Cu1 N3 78.33(9) 11_565 . ?
C1 Cu1 N3 101.15(9) 13 . ?
C1 Cu1 N3 101.15(9) . . ?
N1 Cu1 N2 77.69(8) . . ?
N1 Cu1 N2 77.69(8) 11_565 . ?
C1 Cu1 N2 109.22(8) 13 . ?
C1 Cu1 N2 109.22(8) . . ?
N3 Cu1 N2 147.57(12) . . ?
C16 N1 C12 119.3(2) . . ?
C16 N1 Cu1 117.56(18) . . ?
C12 N1 Cu1 119.01(18) . . ?
C11 N2 C11 115.9(3) . 11_565 ?
C11 N2 Cu1 104.27(17) . . ?
C11 N2 Cu1 104.27(17) 11_565 . ?
C11 N2 H2 110.7(13) . . ?
C11 N2 H2 110.7(13) 11_565 . ?
Cu1 N2 H2 111(3) . . ?
C17 N3 C17 114.5(4) 11_565 . ?
C17 N3 Cu1 104.16(18) 11_565 . ?
C17 N3 Cu1 104.15(18) . . ?
C17 N3 H3 107.8(15) 11_565 . ?
C17 N3 H3 107.8(15) . . ?
Cu1 N3 H3 119(3) . . ?
C1 C1 Cu1 69.80(11) 13 13 ?
C1 C1 Cu1 69.80(11) 13 . ?
Cu1 C1 Cu1 139.6(2) 13 . ?
C1 C1 H1 123.3(15) 13 . ?
Cu1 C1 H1 102.8(19) 13 . ?
Cu1 C1 H1 99.1(19) . . ?
C1 C1 H1 123.3(15) 13 7_545 ?
Cu1 C1 H1 99.1(19) 13 7_545 ?
Cu1 C1 H1 102.8(19) . 7_545 ?
H1 C1 H1 113(3) . 7_545 ?
N2 C11 C12 112.6(2) . . ?
N2 C11 H11A 109.1 . . ?
C12 C11 H11A 109.1 . . ?
N2 C11 H11B 109.1 . . ?
C12 C11 H11B 109.1 . . ?
H11A C11 H11B 107.8 . . ?
N1 C12 C13 121.8(3) . . ?
N1 C12 C11 116.1(2) . . ?
C13 C12 C11 122.1(2) . . ?
C14 C13 C12 118.7(3) . . ?
C14 C13 H13 120.7 . . ?
C12 C13 H13 120.7 . . ?
C15 C14 C13 119.5(3) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C14 C15 C16 118.4(3) . . ?
C14 C15 H15 120.8 . . ?
C16 C15 H15 120.8 . . ?
N1 C16 C15 122.0(3) . . ?
N1 C16 C17 117.3(2) . . ?
C15 C16 C17 120.7(3) . . ?
N3 C17 C16 112.6(2) . . ?
N3 C17 H17A 109.1 . . ?
C16 C17 H17A 109.1 . . ?
N3 C17 H17B 109.1 . . ?
C16 C17 H17B 109.1 . . ?
H17A C17 H17B 107.8 . . ?
F4 P1 F2 179.01(18) . . ?
F4 P1 F3 91.08(17) . . ?
F2 P1 F3 89.91(16) . . ?
F4 P1 F1 90.38(9) . . ?
F2 P1 F1 89.62(9) . . ?
F3 P1 F1 89.81(8) . . ?
F4 P1 F1 90.38(9) . 12_655 ?
F2 P1 F1 89.62(9) . 12_655 ?
F3 P1 F1 89.81(8) . 12_655 ?
F1 P1 F1 179.16(17) . 12_655 ?
F4 P1 F5 89.65(16) . . ?
F2 P1 F5 89.36(15) . . ?
F3 P1 F5 179.27(17) . . ?
F1 P1 F5 90.18(8) . . ?
F1 P1 F5 90.18(8) 12_655 . ?
O4 C41 C42 121.9(3) . 2_665 ?
O4 C41 C42 121.9(3) . . ?
C42 C41 C42 116.2(6) 2_665 . ?
C41 C42 H42A 115(4) . . ?
C41 C42 H42B 109(3) . . ?
H42A C42 H42B 108(3) . . ?
C41 C42 H42B 109(3) . 11_575 ?
H42A C42 H42B 108(3) . 11_575 ?
H42B C42 H42B 109(5) . 11_575 ?

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
C11 N2 C11 C12 82.2(3) 11_565 . . . ?
Cu1 N2 C11 C12 -31.7(3) . . . . ?
C16 N1 C12 C13 5.7(4) . . . . ?
Cu1 N1 C12 C13 162.5(2) . . . . ?
C16 N1 C12 C11 -175.7(3) . . . . ?
Cu1 N1 C12 C11 -18.9(3) . . . . ?
N2 C11 C12 N1 36.1(3) . . . . ?
N2 C11 C12 C13 -145.3(3) . . . . ?
N1 C12 C13 C14 -3.0(4) . . . . ?
C11 C12 C13 C14 178.5(3) . . . . ?
C12 C13 C14 C15 -1.3(5) . . . . ?
C13 C14 C15 C16 2.7(4) . . . . ?
C12 N1 C16 C15 -4.2(4) . . . . ?
Cu1 N1 C16 C15 -161.3(2) . . . . ?
C12 N1 C16 C17 176.6(3) . . . . ?
Cu1 N1 C16 C17 19.5(3) . . . . ?
C14 C15 C16 N1 0.1(4) . . . . ?
C14 C15 C16 C17 179.2(3) . . . . ?
C17 N3 C17 C16 -82.1(4) 11_565 . . . ?
Cu1 N3 C17 C16 30.9(3) . . . . ?
N1 C16 C17 N3 -36.2(4) . . . . ?
C15 C16 C17 N3 144.6(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N2 H2 F5 0.986(19) 2.45(2) 3.183(3) 131.0(18) 13 yes
N2 H2 F5 0.986(19) 2.45(2) 3.183(3) 131.0(18) 14_455 yes
N3 H3 F2 1.000(19) 2.34(2) 3.132(3) 135.5(16) . yes
N3 H3 F2 1.000(19) 2.34(2) 3.132(3) 135.5(16) 2_655 yes

_refine_diff_density_max         1.373
_refine_diff_density_min         -0.637
_refine_diff_density_rms         0.096

