# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_jk565
_database_code_depnum_ccdc_archive 'CCDC 1903712'
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             
;
2019-08-27 deposited with the CCDC.	2019-11-18 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         'C41 H46 Cu N6 1+, F6 P 1-'
_chemical_formula_sum            'C41 H46 Cu F6 N6 P'
_exptl_crystal_recrystallization_method 
'vapor diffusion of diethyl ether into a DCM solution at r.t.'
_chemical_melting_point          ?

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_diffrn_ambient_temperature      93(2)
_chemical_formula_weight         831.35

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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_chemical_absolute_configuration .

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_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                   11.36657(18)
_cell_length_b                   11.3830(2)
_cell_length_c                   17.2143(2)
_cell_angle_alpha                76.7608(13)
_cell_angle_beta                 71.4730(12)
_cell_angle_gamma                64.7231(17)
_cell_volume                     1898.30(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    70238
_cell_measurement_theta_min      2.6500
_cell_measurement_theta_max      32.4550
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_F_000             864
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.443
_exptl_crystal_size_mid          0.347
_exptl_crystal_size_min          0.294
_exptl_absorpt_coefficient_mu    0.687
_shelx_estimated_absorpt_T_min   0.751
_shelx_estimated_absorpt_T_max   0.824
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.188
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018).
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            83923
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.046
_diffrn_reflns_theta_max         32.415
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.922
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.922
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.922
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             12578
_reflns_number_gt                11453
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    
;
WinGX (Farrugia, 2012); Olex2 (Dolomanov et al., 2009);
ORTEP-3 (Farrugia, 2012); PLATON (Spek, 2009)
;
_computing_publication_material  'enCIFer (Allen, 2004)'
_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)+(0.0419P)²+0.8135P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12578
_refine_ls_number_parameters     498
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0318
_refine_ls_wR_factor_ref         0.0843
_refine_ls_wR_factor_gt          0.0827
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_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 0.21666(2) 0.60902(2) 0.20964(2) 0.01307(4) Uani 1 1 d . . . . .
N1 N 0.33237(9) 0.46387(9) 0.12776(5) 0.01249(16) Uani 1 1 d . . . . .
N2 N 0.06276(9) 0.56654(9) 0.19375(5) 0.01266(16) Uani 1 1 d . . . . .
N3 N 0.18773(9) 0.73293(9) 0.09593(5) 0.01297(16) Uani 1 1 d . . . . .
N4 N 0.21899(9) 0.26120(9) 0.27973(6) 0.01449(16) Uani 1 1 d . . . . .
N5 N 0.33024(9) 0.61740(9) 0.34025(5) 0.01177(15) Uani 1 1 d . . . . .
N6 N 0.11753(9) 0.73796(9) 0.35829(5) 0.01164(15) Uani 1 1 d . . . . .
C1 C 0.22426(10) 0.65644(10) 0.30583(6) 0.01195(17) Uani 1 1 d . . . . .
C2 C 0.29213(10) 0.67482(10) 0.41237(6) 0.01185(17) Uani 1 1 d . . . . .
C3 C 0.15526(10) 0.75208(10) 0.42394(6) 0.01182(17) Uani 1 1 d . . . . .
C4 C 0.08325(11) 0.82573(11) 0.48999(7) 0.01578(19) Uani 1 1 d . . . . .
H4 H -0.009531 0.879342 0.496959 0.019 Uiso 1 1 calc R U . . .
C5 C 0.15333(12) 0.81734(12) 0.54551(7) 0.0191(2) Uani 1 1 d . . . . .
H5 H 0.107161 0.865576 0.591876 0.023 Uiso 1 1 calc R U . . .
C6 C 0.29069(12) 0.73921(12) 0.53455(7) 0.0189(2) Uani 1 1 d . . . . .
H6 H 0.335320 0.735476 0.573822 0.023 Uiso 1 1 calc R U . . .
C7 C 0.36314(11) 0.66703(11) 0.46751(7) 0.01557(19) Uani 1 1 d . . . . .
H7 H 0.456417 0.614988 0.459675 0.019 Uiso 1 1 calc R U . . .
C11 C 0.29690(11) 0.65888(11) 0.02990(7) 0.01660(19) Uani 1 1 d . . . . .
H11A H 0.378724 0.674920 0.023365 0.020 Uiso 1 1 calc R U . . .
H11B H 0.270006 0.690490 -0.022842 0.020 Uiso 1 1 calc R U . . .
C12 C 0.32827(10) 0.51398(11) 0.04887(6) 0.01394(18) Uani 1 1 d . . . . .
C13 C 0.34815(11) 0.43810(12) -0.01038(7) 0.0176(2) Uani 1 1 d . . . . .
H13 H 0.346025 0.475404 -0.065499 0.021 Uiso 1 1 calc R U . . .
C14 C 0.37125(12) 0.30633(13) 0.01271(7) 0.0208(2) Uani 1 1 d . . . . .
H14 H 0.385520 0.251890 -0.026520 0.025 Uiso 1 1 calc R U . . .
C15 C 0.37315(12) 0.25556(12) 0.09380(7) 0.0186(2) Uani 1 1 d . . . . .
H15 H 0.388587 0.165820 0.110776 0.022 Uiso 1 1 calc R U . . .
C16 C 0.35225(10) 0.33719(10) 0.15014(6) 0.01341(18) Uani 1 1 d . . . . .
C17 C 0.34295(11) 0.28594(11) 0.24012(6) 0.01520(19) Uani 1 1 d . . . . .
H17A H 0.421735 0.203769 0.244944 0.018 Uiso 1 1 calc R U . . .
H17B H 0.345152 0.350364 0.269175 0.018 Uiso 1 1 calc R U . . .
C21 C 0.05340(11) 0.75207(11) 0.08971(7) 0.01492(19) Uani 1 1 d . . . . .
H21A H 0.050267 0.773866 0.031144 0.018 Uiso 1 1 calc R U . . .
H21B H -0.015868 0.826488 0.119930 0.018 Uiso 1 1 calc R U . . .
C22 C 0.02205(10) 0.63084(10) 0.12485(6) 0.01366(18) Uani 1 1 d . . . . .
C23 C -0.04367(11) 0.58772(11) 0.08873(7) 0.0174(2) Uani 1 1 d . . . . .
H23 H -0.071819 0.634496 0.040268 0.021 Uiso 1 1 calc R U . . .
C24 C -0.06746(12) 0.47468(12) 0.12491(8) 0.0200(2) Uani 1 1 d . . . . .
H24 H -0.114430 0.444612 0.102309 0.024 Uiso 1 1 calc R U . . .
C25 C -0.02197(11) 0.40669(11) 0.19410(8) 0.0188(2) Uani 1 1 d . . . . .
H25 H -0.035432 0.328304 0.218906 0.023 Uiso 1 1 calc R U . . .
C26 C 0.04399(10) 0.45494(10) 0.22692(7) 0.01422(18) Uani 1 1 d . . . . .
C27 C 0.10004(11) 0.38113(11) 0.30048(6) 0.01555(19) Uani 1 1 d . . . . .
H27A H 0.124413 0.438459 0.322475 0.019 Uiso 1 1 calc R U . . .
H27B H 0.029758 0.358120 0.344236 0.019 Uiso 1 1 calc R U . . .
C31 C 0.19691(12) 0.85856(11) 0.09763(7) 0.01667(19) Uani 1 1 d . . . . .
H31A H 0.282026 0.838468 0.111617 0.020 Uiso 1 1 calc R U . . .
H31B H 0.122495 0.903931 0.142821 0.020 Uiso 1 1 calc R U . . .
C32 C 0.19179(12) 0.95337(11) 0.01889(7) 0.0192(2) Uani 1 1 d . . . . .
H32A H 0.260449 0.907980 -0.028264 0.023 Uiso 1 1 calc R U . . .
H32B H 0.102449 0.984394 0.007695 0.023 Uiso 1 1 calc R U . . .
C33 C 0.21780(13) 1.06959(12) 0.02810(8) 0.0240(2) Uani 1 1 d . . . . .
H33A H 0.214629 1.129723 -0.022743 0.036 Uiso 1 1 calc R U . . .
H33B H 0.306624 1.038660 0.038685 0.036 Uiso 1 1 calc R U . . .
H33C H 0.148885 1.115123 0.074275 0.036 Uiso 1 1 calc R U . . .
C41 C 0.23751(13) 0.16169(12) 0.35145(7) 0.0204(2) Uani 1 1 d . . . . .
H41A H 0.149070 0.173853 0.390810 0.025 Uiso 1 1 calc R U . . .
H41B H 0.294440 0.173657 0.379733 0.025 Uiso 1 1 calc R U . . .
C42 C 0.30282(13) 0.02354(12) 0.32647(8) 0.0231(2) Uani 1 1 d . . . . .
H42A H 0.312363 -0.040016 0.376353 0.028 Uiso 1 1 calc R U . . .
H42B H 0.393890 0.009352 0.290208 0.028 Uiso 1 1 calc R U . . .
C43 C 0.22083(14) -0.00078(13) 0.28157(9) 0.0274(3) Uani 1 1 d . . . . .
H43A H 0.216240 0.058077 0.230249 0.041 Uiso 1 1 calc R U . . .
H43B H 0.129798 0.015567 0.316696 0.041 Uiso 1 1 calc R U . . .
H43C H 0.263688 -0.091636 0.268865 0.041 Uiso 1 1 calc R U . . .
C51 C 0.46963(10) 0.53963(11) 0.30027(7) 0.01483(18) Uani 1 1 d . . . . .
H51A H 0.471103 0.501233 0.253690 0.018 Uiso 1 1 calc R U . . .
H51B H 0.509864 0.467189 0.340220 0.018 Uiso 1 1 calc R U . . .
C52 C 0.55119(10) 0.62427(11) 0.26896(6) 0.01489(19) Uani 1 1 d . . . . .
C53 C 0.65302(11) 0.60667(13) 0.30422(7) 0.0220(2) Uani 1 1 d . . . . .
H53 H 0.677947 0.535399 0.345095 0.026 Uiso 1 1 calc R U . . .
C54 C 0.71825(13) 0.69329(16) 0.27965(9) 0.0293(3) Uani 1 1 d . . . . .
H54 H 0.787398 0.681069 0.304023 0.035 Uiso 1 1 calc R U . . .
C55 C 0.68313(14) 0.79694(15) 0.22007(9) 0.0302(3) Uani 1 1 d . . . . .
H55 H 0.726268 0.857203 0.204541 0.036 Uiso 1 1 calc R U . . .
C56 C 0.58407(14) 0.81278(13) 0.18277(8) 0.0256(3) Uani 1 1 d . . . . .
H56 H 0.561149 0.882627 0.140754 0.031 Uiso 1 1 calc R U . . .
C57 C 0.51893(11) 0.72611(12) 0.20722(7) 0.0183(2) Uani 1 1 d . . . . .
H57 H 0.451909 0.736647 0.181509 0.022 Uiso 1 1 calc R U . . .
C61 C -0.01580(10) 0.81147(10) 0.34305(6) 0.01379(18) Uani 1 1 d . . . . .
H61A H -0.012113 0.799248 0.287082 0.017 Uiso 1 1 calc R U . . .
H61B H -0.039360 0.905588 0.344021 0.017 Uiso 1 1 calc R U . . .
C62 C -0.12627(10) 0.77299(10) 0.40429(6) 0.01297(18) Uani 1 1 d . . . . .
C63 C -0.25838(11) 0.86480(11) 0.41754(7) 0.0175(2) Uani 1 1 d . . . . .
H63 H -0.276594 0.952285 0.392707 0.021 Uiso 1 1 calc R U . . .
C64 C -0.36350(12) 0.82839(13) 0.46709(8) 0.0221(2) Uani 1 1 d . . . . .
H64 H -0.453313 0.890905 0.475361 0.027 Uiso 1 1 calc R U . . .
C65 C -0.33767(12) 0.70150(14) 0.50435(8) 0.0235(2) Uani 1 1 d . . . . .
H65 H -0.409536 0.677057 0.538303 0.028 Uiso 1 1 calc R U . . .
C66 C -0.20649(13) 0.61016(13) 0.49193(8) 0.0231(2) Uani 1 1 d . . . . .
H66 H -0.188490 0.523084 0.517531 0.028 Uiso 1 1 calc R U . . .
C67 C -0.10117(11) 0.64592(11) 0.44199(7) 0.0175(2) Uani 1 1 d . . . . .
H67 H -0.011543 0.582988 0.433645 0.021 Uiso 1 1 calc R U . . .
P1 P 0.76692(3) 0.17123(3) 0.21356(2) 0.01496(6) Uani 1 1 d . . . . .
F1 F 0.87567(8) 0.17358(10) 0.12755(5) 0.03170(19) Uani 1 1 d . . . . .
F2 F 0.81591(9) 0.01594(8) 0.21659(6) 0.03464(19) Uani 1 1 d . . . . .
F3 F 0.65831(9) 0.16937(9) 0.29965(5) 0.03128(18) Uani 1 1 d . . . . .
F4 F 0.72046(10) 0.32515(8) 0.21043(7) 0.0435(2) Uani 1 1 d . . . . .
F5 F 0.65868(8) 0.19262(10) 0.16568(5) 0.0352(2) Uani 1 1 d . . . . .
F6 F 0.87670(9) 0.14736(9) 0.26137(5) 0.03113(18) 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 C1 1.8922(10) . ?
Cu1 N2 2.1109(9) . ?
Cu1 N1 2.1164(9) . ?
Cu1 N3 2.1628(9) . ?
N1 C16 1.3422(14) . ?
N1 C12 1.3544(13) . ?
N2 C26 1.3443(13) . ?
N2 C22 1.3485(13) . ?
N3 C11 1.4803(14) . ?
N3 C21 1.4830(13) . ?
N3 C31 1.4851(14) . ?
N4 C27 1.4695(14) . ?
N4 C17 1.4731(14) . ?
N4 C41 1.4740(14) . ?
N5 C1 1.3695(13) . ?
N5 C2 1.3943(13) . ?
N5 C51 1.4683(13) . ?
N6 C1 1.3692(13) . ?
N6 C3 1.3917(13) . ?
N6 C61 1.4612(13) . ?
C2 C7 1.3957(14) . ?
C2 C3 1.3958(14) . ?
C3 C4 1.3874(15) . ?
C4 C5 1.3907(15) . ?
C4 H4 0.9500 . ?
C5 C6 1.4029(17) . ?
C5 H5 0.9500 . ?
C6 C7 1.3920(16) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C11 C12 1.5097(15) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.3884(15) . ?
C13 C14 1.3906(17) . ?
C13 H13 0.9500 . ?
C14 C15 1.3864(16) . ?
C14 H14 0.9500 . ?
C15 C16 1.3922(15) . ?
C15 H15 0.9500 . ?
C16 C17 1.5118(14) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C21 C22 1.5159(15) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.3906(14) . ?
C23 C24 1.3927(16) . ?
C23 H23 0.9500 . ?
C24 C25 1.3829(17) . ?
C24 H24 0.9500 . ?
C25 C26 1.3949(15) . ?
C25 H25 0.9500 . ?
C26 C27 1.5111(15) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C31 C32 1.5270(15) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.5240(16) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C41 C42 1.5227(17) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.5228(19) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C51 C52 1.5118(15) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C57 1.3886(16) . ?
C52 C53 1.3931(15) . ?
C53 C54 1.3910(19) . ?
C53 H53 0.9500 . ?
C54 C55 1.381(2) . ?
C54 H54 0.9500 . ?
C55 C56 1.395(2) . ?
C55 H55 0.9500 . ?
C56 C57 1.3909(16) . ?
C56 H56 0.9500 . ?
C57 H57 0.9500 . ?
C61 C62 1.5156(14) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C67 1.3892(15) . ?
C62 C63 1.3966(15) . ?
C63 C64 1.3929(16) . ?
C63 H63 0.9500 . ?
C64 C65 1.3845(19) . ?
C64 H64 0.9500 . ?
C65 C66 1.3876(18) . ?
C65 H65 0.9500 . ?
C66 C67 1.3928(16) . ?
C66 H66 0.9500 . ?
C67 H67 0.9500 . ?
P1 F4 1.5925(9) . ?
P1 F5 1.5966(8) . ?
P1 F3 1.6019(8) . ?
P1 F1 1.6025(8) . ?
P1 F6 1.6027(8) . ?
P1 F2 1.6041(8) . ?

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 N2 127.50(4) . . ?
C1 Cu1 N1 138.89(4) . . ?
N2 Cu1 N1 80.01(3) . . ?
C1 Cu1 N3 127.05(4) . . ?
N2 Cu1 N3 81.33(3) . . ?
N1 Cu1 N3 82.02(3) . . ?
C16 N1 C12 118.83(9) . . ?
C16 N1 Cu1 123.00(7) . . ?
C12 N1 Cu1 111.42(7) . . ?
C26 N2 C22 119.28(9) . . ?
C26 N2 Cu1 122.91(7) . . ?
C22 N2 Cu1 113.04(7) . . ?
C11 N3 C21 111.89(8) . . ?
C11 N3 C31 111.15(8) . . ?
C21 N3 C31 111.99(8) . . ?
C11 N3 Cu1 105.42(6) . . ?
C21 N3 Cu1 106.24(6) . . ?
C31 N3 Cu1 109.80(6) . . ?
C27 N4 C17 112.91(8) . . ?
C27 N4 C41 112.43(9) . . ?
C17 N4 C41 110.39(9) . . ?
C1 N5 C2 111.43(8) . . ?
C1 N5 C51 123.95(9) . . ?
C2 N5 C51 124.12(8) . . ?
C1 N6 C3 111.45(8) . . ?
C1 N6 C61 124.31(9) . . ?
C3 N6 C61 123.96(9) . . ?
N6 C1 N5 104.83(8) . . ?
N6 C1 Cu1 125.27(7) . . ?
N5 C1 Cu1 129.87(8) . . ?
N5 C2 C7 132.60(10) . . ?
N5 C2 C3 106.05(8) . . ?
C7 C2 C3 121.35(9) . . ?
C4 C3 N6 131.75(10) . . ?
C4 C3 C2 122.01(9) . . ?
N6 C3 C2 106.23(9) . . ?
C3 C4 C5 116.83(10) . . ?
C3 C4 H4 121.6 . . ?
C5 C4 H4 121.6 . . ?
C4 C5 C6 121.45(10) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C7 C6 C5 121.57(10) . . ?
C7 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
C6 C7 C2 116.77(10) . . ?
C6 C7 H7 121.6 . . ?
C2 C7 H7 121.6 . . ?
N3 C11 C12 111.68(8) . . ?
N3 C11 H11A 109.3 . . ?
C12 C11 H11A 109.3 . . ?
N3 C11 H11B 109.3 . . ?
C12 C11 H11B 109.3 . . ?
H11A C11 H11B 107.9 . . ?
N1 C12 C13 122.39(10) . . ?
N1 C12 C11 115.62(9) . . ?
C13 C12 C11 121.97(10) . . ?
C12 C13 C14 118.57(10) . . ?
C12 C13 H13 120.7 . . ?
C14 C13 H13 120.7 . . ?
C15 C14 C13 119.03(10) . . ?
C15 C14 H14 120.5 . . ?
C13 C14 H14 120.5 . . ?
C14 C15 C16 119.45(11) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
N1 C16 C15 121.70(10) . . ?
N1 C16 C17 118.17(9) . . ?
C15 C16 C17 120.02(10) . . ?
N4 C17 C16 111.76(8) . . ?
N4 C17 H17A 109.3 . . ?
C16 C17 H17A 109.3 . . ?
N4 C17 H17B 109.3 . . ?
C16 C17 H17B 109.3 . . ?
H17A C17 H17B 107.9 . . ?
N3 C21 C22 111.61(8) . . ?
N3 C21 H21A 109.3 . . ?
C22 C21 H21A 109.3 . . ?
N3 C21 H21B 109.3 . . ?
C22 C21 H21B 109.3 . . ?
H21A C21 H21B 108.0 . . ?
N2 C22 C23 121.85(10) . . ?
N2 C22 C21 115.48(9) . . ?
C23 C22 C21 122.66(10) . . ?
C22 C23 C24 118.77(10) . . ?
C22 C23 H23 120.6 . . ?
C24 C23 H23 120.6 . . ?
C25 C24 C23 119.27(10) . . ?
C25 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
C24 C25 C26 119.01(10) . . ?
C24 C25 H25 120.5 . . ?
C26 C25 H25 120.5 . . ?
N2 C26 C25 121.74(10) . . ?
N2 C26 C27 117.46(9) . . ?
C25 C26 C27 120.78(10) . . ?
N4 C27 C26 112.34(9) . . ?
N4 C27 H27A 109.1 . . ?
C26 C27 H27A 109.1 . . ?
N4 C27 H27B 109.1 . . ?
C26 C27 H27B 109.1 . . ?
H27A C27 H27B 107.9 . . ?
N3 C31 C32 116.95(9) . . ?
N3 C31 H31A 108.1 . . ?
C32 C31 H31A 108.1 . . ?
N3 C31 H31B 108.1 . . ?
C32 C31 H31B 108.1 . . ?
H31A C31 H31B 107.3 . . ?
C33 C32 C31 110.03(10) . . ?
C33 C32 H32A 109.7 . . ?
C31 C32 H32A 109.7 . . ?
C33 C32 H32B 109.7 . . ?
C31 C32 H32B 109.7 . . ?
H32A C32 H32B 108.2 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N4 C41 C42 111.86(10) . . ?
N4 C41 H41A 109.2 . . ?
C42 C41 H41A 109.2 . . ?
N4 C41 H41B 109.2 . . ?
C42 C41 H41B 109.2 . . ?
H41A C41 H41B 107.9 . . ?
C41 C42 C43 111.89(11) . . ?
C41 C42 H42A 109.2 . . ?
C43 C42 H42A 109.2 . . ?
C41 C42 H42B 109.2 . . ?
C43 C42 H42B 109.2 . . ?
H42A C42 H42B 107.9 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N5 C51 C52 110.34(9) . . ?
N5 C51 H51A 109.6 . . ?
C52 C51 H51A 109.6 . . ?
N5 C51 H51B 109.6 . . ?
C52 C51 H51B 109.6 . . ?
H51A C51 H51B 108.1 . . ?
C57 C52 C53 119.39(11) . . ?
C57 C52 C51 119.38(10) . . ?
C53 C52 C51 121.13(10) . . ?
C54 C53 C52 120.10(12) . . ?
C54 C53 H53 120.0 . . ?
C52 C53 H53 120.0 . . ?
C55 C54 C53 120.42(12) . . ?
C55 C54 H54 119.8 . . ?
C53 C54 H54 119.8 . . ?
C54 C55 C56 119.74(12) . . ?
C54 C55 H55 120.1 . . ?
C56 C55 H55 120.1 . . ?
C57 C56 C55 119.85(13) . . ?
C57 C56 H56 120.1 . . ?
C55 C56 H56 120.1 . . ?
C52 C57 C56 120.44(11) . . ?
C52 C57 H57 119.8 . . ?
C56 C57 H57 119.8 . . ?
N6 C61 C62 114.55(8) . . ?
N6 C61 H61A 108.6 . . ?
C62 C61 H61A 108.6 . . ?
N6 C61 H61B 108.6 . . ?
C62 C61 H61B 108.6 . . ?
H61A C61 H61B 107.6 . . ?
C67 C62 C63 119.20(10) . . ?
C67 C62 C61 121.62(10) . . ?
C63 C62 C61 118.94(9) . . ?
C64 C63 C62 120.15(11) . . ?
C64 C63 H63 119.9 . . ?
C62 C63 H63 119.9 . . ?
C65 C64 C63 120.30(11) . . ?
C65 C64 H64 119.9 . . ?
C63 C64 H64 119.9 . . ?
C64 C65 C66 119.79(11) . . ?
C64 C65 H65 120.1 . . ?
C66 C65 H65 120.1 . . ?
C65 C66 C67 120.10(11) . . ?
C65 C66 H66 119.9 . . ?
C67 C66 H66 119.9 . . ?
C62 C67 C66 120.45(11) . . ?
C62 C67 H67 119.8 . . ?
C66 C67 H67 119.8 . . ?
F4 P1 F5 90.65(6) . . ?
F4 P1 F3 90.37(5) . . ?
F5 P1 F3 89.87(5) . . ?
F4 P1 F1 89.43(5) . . ?
F5 P1 F1 90.27(4) . . ?
F3 P1 F1 179.76(5) . . ?
F4 P1 F6 90.24(5) . . ?
F5 P1 F6 179.09(5) . . ?
F3 P1 F6 90.33(5) . . ?
F1 P1 F6 89.54(5) . . ?
F4 P1 F2 179.17(5) . . ?
F5 P1 F2 90.03(5) . . ?
F3 P1 F2 90.10(5) . . ?
F1 P1 F2 90.10(5) . . ?
F6 P1 F2 89.08(5) . . ?

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
C3 N6 C1 N5 0.92(11) . . . . ?
C61 N6 C1 N5 175.04(9) . . . . ?
C3 N6 C1 Cu1 179.19(7) . . . . ?
C61 N6 C1 Cu1 -6.69(14) . . . . ?
C2 N5 C1 N6 -1.04(11) . . . . ?
C51 N5 C1 N6 -173.22(9) . . . . ?
C2 N5 C1 Cu1 -179.20(8) . . . . ?
C51 N5 C1 Cu1 8.63(15) . . . . ?
N2 Cu1 C1 N6 -39.48(11) . . . . ?
N1 Cu1 C1 N6 -162.62(7) . . . . ?
N3 Cu1 C1 N6 70.47(10) . . . . ?
N2 Cu1 C1 N5 138.33(8) . . . . ?
N1 Cu1 C1 N5 15.20(12) . . . . ?
N3 Cu1 C1 N5 -111.72(9) . . . . ?
C1 N5 C2 C7 -178.98(11) . . . . ?
C51 N5 C2 C7 -6.83(17) . . . . ?
C1 N5 C2 C3 0.78(11) . . . . ?
C51 N5 C2 C3 172.94(9) . . . . ?
C1 N6 C3 C4 178.40(11) . . . . ?
C61 N6 C3 C4 4.25(17) . . . . ?
C1 N6 C3 C2 -0.46(11) . . . . ?
C61 N6 C3 C2 -174.61(9) . . . . ?
N5 C2 C3 C4 -179.19(9) . . . . ?
C7 C2 C3 C4 0.61(16) . . . . ?
N5 C2 C3 N6 -0.19(11) . . . . ?
C7 C2 C3 N6 179.61(9) . . . . ?
N6 C3 C4 C5 -179.87(11) . . . . ?
C2 C3 C4 C5 -1.16(16) . . . . ?
C3 C4 C5 C6 0.72(17) . . . . ?
C4 C5 C6 C7 0.27(19) . . . . ?
C5 C6 C7 C2 -0.82(17) . . . . ?
N5 C2 C7 C6 -179.87(11) . . . . ?
C3 C2 C7 C6 0.40(16) . . . . ?
C21 N3 C11 C12 -79.12(11) . . . . ?
C31 N3 C11 C12 154.85(9) . . . . ?
Cu1 N3 C11 C12 35.94(10) . . . . ?
C16 N1 C12 C13 -2.11(15) . . . . ?
Cu1 N1 C12 C13 -154.21(8) . . . . ?
C16 N1 C12 C11 176.31(9) . . . . ?
Cu1 N1 C12 C11 24.22(11) . . . . ?
N3 C11 C12 N1 -42.47(12) . . . . ?
N3 C11 C12 C13 135.96(10) . . . . ?
N1 C12 C13 C14 0.90(16) . . . . ?
C11 C12 C13 C14 -177.42(10) . . . . ?
C12 C13 C14 C15 0.22(17) . . . . ?
C13 C14 C15 C16 -0.13(17) . . . . ?
C12 N1 C16 C15 2.20(15) . . . . ?
Cu1 N1 C16 C15 150.91(8) . . . . ?
C12 N1 C16 C17 -174.08(9) . . . . ?
Cu1 N1 C16 C17 -25.38(12) . . . . ?
C14 C15 C16 N1 -1.11(17) . . . . ?
C14 C15 C16 C17 175.10(10) . . . . ?
C27 N4 C17 C16 -78.27(11) . . . . ?
C41 N4 C17 C16 154.93(9) . . . . ?
N1 C16 C17 N4 106.93(11) . . . . ?
C15 C16 C17 N4 -69.42(13) . . . . ?
C11 N3 C21 C22 79.63(11) . . . . ?
C31 N3 C21 C22 -154.80(9) . . . . ?
Cu1 N3 C21 C22 -34.92(10) . . . . ?
C26 N2 C22 C23 2.53(16) . . . . ?
Cu1 N2 C22 C23 158.79(8) . . . . ?
C26 N2 C22 C21 -177.19(9) . . . . ?
Cu1 N2 C22 C21 -20.94(11) . . . . ?
N3 C21 C22 N2 39.04(13) . . . . ?
N3 C21 C22 C23 -140.69(10) . . . . ?
N2 C22 C23 C24 -0.18(17) . . . . ?
C21 C22 C23 C24 179.52(10) . . . . ?
C22 C23 C24 C25 -1.80(17) . . . . ?
C23 C24 C25 C26 1.44(18) . . . . ?
C22 N2 C26 C25 -2.92(16) . . . . ?
Cu1 N2 C26 C25 -156.72(8) . . . . ?
C22 N2 C26 C27 175.71(9) . . . . ?
Cu1 N2 C26 C27 21.90(13) . . . . ?
C24 C25 C26 N2 0.94(17) . . . . ?
C24 C25 C26 C27 -177.64(10) . . . . ?
C17 N4 C27 C26 80.33(11) . . . . ?
C41 N4 C27 C26 -153.96(9) . . . . ?
N2 C26 C27 N4 -107.28(11) . . . . ?
C25 C26 C27 N4 71.36(13) . . . . ?
C11 N3 C31 C32 58.26(12) . . . . ?
C21 N3 C31 C32 -67.71(12) . . . . ?
Cu1 N3 C31 C32 174.51(8) . . . . ?
N3 C31 C32 C33 -173.80(10) . . . . ?
C27 N4 C41 C42 148.66(10) . . . . ?
C17 N4 C41 C42 -84.27(12) . . . . ?
N4 C41 C42 C43 -58.23(14) . . . . ?
C1 N5 C51 C52 105.89(11) . . . . ?
C2 N5 C51 C52 -65.30(12) . . . . ?
N5 C51 C52 C57 -64.29(12) . . . . ?
N5 C51 C52 C53 111.96(11) . . . . ?
C57 C52 C53 C54 2.25(17) . . . . ?
C51 C52 C53 C54 -174.00(10) . . . . ?
C52 C53 C54 C55 -0.24(18) . . . . ?
C53 C54 C55 C56 -1.70(19) . . . . ?
C54 C55 C56 C57 1.60(19) . . . . ?
C53 C52 C57 C56 -2.35(17) . . . . ?
C51 C52 C57 C56 173.97(10) . . . . ?
C55 C56 C57 C52 0.43(18) . . . . ?
C1 N6 C61 C62 115.82(11) . . . . ?
C3 N6 C61 C62 -70.78(13) . . . . ?
N6 C61 C62 C67 -31.39(14) . . . . ?
N6 C61 C62 C63 154.29(10) . . . . ?
C67 C62 C63 C64 -0.89(17) . . . . ?
C61 C62 C63 C64 173.58(10) . . . . ?
C62 C63 C64 C65 0.80(18) . . . . ?
C63 C64 C65 C66 -0.28(19) . . . . ?
C64 C65 C66 C67 -0.2(2) . . . . ?
C63 C62 C67 C66 0.46(17) . . . . ?
C61 C62 C67 C66 -173.85(11) . . . . ?
C65 C66 C67 C62 0.06(19) . . . . ?

_refine_diff_density_max         0.543
_refine_diff_density_min         -0.522
_refine_diff_density_rms         0.063

####################################################################### 
# 
# 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_jk169
_database_code_depnum_ccdc_archive 'CCDC 1937852'
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             
;
2019-08-27 deposited with the CCDC.	2019-11-18 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         'C41 H46 Cu N6 1+, F6 P 1-'
_chemical_formula_sum            'C41 H46 Cu F6 N6 P'
_exptl_crystal_recrystallization_method 
'vapor diffusion of diethyl ether into a DCM solution at r.t.'
_chemical_melting_point          ?

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_diffrn_ambient_temperature      100(2)
_chemical_formula_weight         831.35

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'
Cu Cu 0.3201 1.2651 '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'
N N 0.0061 0.0033 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'
_chemical_absolute_configuration ad

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'

_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                   10.8787(2)
_cell_length_b                   19.7204(4)
_cell_length_c                   18.0429(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.732(2)
_cell_angle_gamma                90
_cell_volume                     3857.57(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    20294
_cell_measurement_theta_min      2.5180
_cell_measurement_theta_max      29.7110
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_F_000             1728
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.086
_exptl_crystal_size_min          0.062
_exptl_absorpt_coefficient_mu    0.676
_shelx_estimated_absorpt_T_min   0.888
_shelx_estimated_absorpt_T_max   0.959
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.141
_exptl_absorpt_correction_T_max  0.688
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018).
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            32877
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.356
_diffrn_reflns_theta_max         29.930
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.913
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.846
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             9480
_reflns_number_gt                9149
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.852
_reflns_Friedel_fraction_max     0.780
_reflns_Friedel_fraction_full    0.976

_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    
;
WinGX (Farrugia, 2012); Olex2 (Dolomanov et al., 2009);
ORTEP-3 (Farrugia, 2012); PLATON (Spek, 2009)
;
_computing_publication_material  'enCIFer (Allen, 2004)'
_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)+(0.0796P)²+1.0236P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.010(9)
_refine_ls_number_reflns         9480
_refine_ls_number_parameters     564
_refine_ls_number_restraints     371
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0407
_refine_ls_wR_factor_ref         0.1079
_refine_ls_wR_factor_gt          0.1069
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.107
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.34900(2) 0.63887(2) 0.54662(2) 0.01670(10) Uani 1 1 d . . . . .
N1 N 0.3766(2) 0.59826(13) 0.65407(14) 0.0166(5) Uani 1 1 d . . . . .
N2 N 0.5109(2) 0.69215(12) 0.58748(14) 0.0175(4) Uani 1 1 d . . . . .
N3 N 0.2592(2) 0.72088(12) 0.60661(14) 0.0188(5) Uani 1 1 d . . . . .
N4 N 0.6498(2) 0.53977(12) 0.60632(14) 0.0181(5) Uani 1 1 d . . . . .
N6 N 0.3697(2) 0.63034(13) 0.38599(15) 0.0157(5) Uani 1 1 d . . . . .
N5 N 0.2237(2) 0.56546(12) 0.41894(14) 0.0166(5) Uani 1 1 d . . . . .
C16 C 0.4665(3) 0.55391(15) 0.67629(17) 0.0179(5) Uani 1 1 d . . . . .
C15 C 0.5082(3) 0.54573(16) 0.75111(18) 0.0214(6) Uani 1 1 d . . . . .
H15 H 0.571341 0.513946 0.765416 0.026 Uiso 1 1 calc R U . . .
C14 C 0.4558(3) 0.58479(17) 0.80407(18) 0.0244(6) Uani 1 1 d . . . . .
H14 H 0.480393 0.578992 0.855426 0.029 Uiso 1 1 calc R U . . .
C13 C 0.3669(3) 0.63245(17) 0.78110(19) 0.0234(6) Uani 1 1 d . . . . .
H13 H 0.331791 0.660763 0.816353 0.028 Uiso 1 1 calc R U . . .
C12 C 0.3302(3) 0.63816(14) 0.7061(2) 0.0182(6) Uani 1 1 d . . . . .
C11 C 0.2333(3) 0.68882(15) 0.67816(17) 0.0212(6) Uani 1 1 d . . . . .
H11A H 0.152336 0.665692 0.671681 0.025 Uiso 1 1 calc R U . . .
H11B H 0.227561 0.724688 0.716114 0.025 Uiso 1 1 calc R U . . .
C17 C 0.5259(3) 0.51370(14) 0.61749(17) 0.0192(5) Uani 1 1 d . . . . .
H17A H 0.531981 0.465501 0.632694 0.023 Uiso 1 1 calc R U . . .
H17B H 0.473513 0.516240 0.570014 0.023 Uiso 1 1 calc R U . . .
C26 C 0.6230(3) 0.66353(14) 0.59669(16) 0.0179(5) Uani 1 1 d . . . . .
C25 C 0.7159(3) 0.69023(15) 0.64656(19) 0.0239(6) Uani 1 1 d . . . . .
H25 H 0.795551 0.670199 0.651224 0.029 Uiso 1 1 calc R U . . .
C24 C 0.6904(3) 0.74594(16) 0.68883(19) 0.0271(7) Uani 1 1 d . . . . .
H24 H 0.752658 0.764994 0.722584 0.033 Uiso 1 1 calc R U . . .
C23 C 0.5730(3) 0.77390(16) 0.68159(18) 0.0255(6) Uani 1 1 d . . . . .
H23 H 0.553084 0.811702 0.710961 0.031 Uiso 1 1 calc R U . . .
C22 C 0.4851(3) 0.74546(14) 0.63047(17) 0.0196(6) Uani 1 1 d . . . . .
C21 C 0.3559(3) 0.77413(15) 0.61801(19) 0.0238(6) Uani 1 1 d . . . . .
H21A H 0.338659 0.802110 0.661512 0.029 Uiso 1 1 calc R U . . .
H21B H 0.351592 0.804147 0.573883 0.029 Uiso 1 1 calc R U . . .
C27 C 0.6456(3) 0.59836(15) 0.55530(16) 0.0188(5) Uani 1 1 d . . . . .
H27A H 0.578798 0.591644 0.515272 0.023 Uiso 1 1 calc R U . . .
H27B H 0.724614 0.601735 0.532019 0.023 Uiso 1 1 calc R U . . .
C31 C 0.1428(3) 0.75192(15) 0.56998(18) 0.0223(6) Uani 1 1 d . . . . .
H31 H 0.168146 0.780806 0.528297 0.027 Uiso 1 1 calc R U . . .
C33 C 0.0558(3) 0.69816(18) 0.5352(2) 0.0300(7) Uani 1 1 d . . . . .
H33A H 0.098384 0.671628 0.499198 0.045 Uiso 1 1 calc R U . . .
H33B H -0.016711 0.720169 0.509883 0.045 Uiso 1 1 calc R U . . .
H33C H 0.029729 0.668066 0.574205 0.045 Uiso 1 1 calc R U . . .
C32 C 0.0763(3) 0.79865(17) 0.62163(19) 0.0278(7) Uani 1 1 d . . . . .
H32A H 0.039428 0.771362 0.659396 0.042 Uiso 1 1 calc R U . . .
H32B H 0.011441 0.823835 0.592467 0.042 Uiso 1 1 calc R U . . .
H32C H 0.135627 0.830625 0.646012 0.042 Uiso 1 1 calc R U . . .
C41 C 0.7351(3) 0.48526(15) 0.58661(18) 0.0214(6) Uani 1 1 d . . . . .
H41 H 0.726355 0.447686 0.623031 0.026 Uiso 1 1 calc R U . . .
C42 C 0.8684(3) 0.50930(19) 0.5978(2) 0.0297(7) Uani 1 1 d . . . . .
H42A H 0.884330 0.542057 0.558866 0.045 Uiso 1 1 calc R U . . .
H42B H 0.923870 0.470397 0.595009 0.045 Uiso 1 1 calc R U . . .
H42C H 0.882711 0.530911 0.646635 0.045 Uiso 1 1 calc R U . . .
C43 C 0.7051(3) 0.45486(17) 0.50923(19) 0.0274(6) Uani 1 1 d . . . . .
H43A H 0.618226 0.441156 0.503632 0.041 Uiso 1 1 calc R U . . .
H43B H 0.757511 0.415162 0.503130 0.041 Uiso 1 1 calc R U . . .
H43C H 0.720323 0.488770 0.471358 0.041 Uiso 1 1 calc R U . . .
C1 C 0.3127(3) 0.60951(13) 0.44690(17) 0.0158(5) Uani 1 1 d . . . . .
C61 C 0.4665(3) 0.68144(14) 0.38741(17) 0.0190(5) Uani 1 1 d . . . . .
H61A H 0.531964 0.665634 0.356520 0.023 Uiso 1 1 calc R U . . .
H61B H 0.503676 0.686502 0.439070 0.023 Uiso 1 1 calc R U . . .
C62 C 0.4205(3) 0.74994(14) 0.35918(16) 0.0197(6) Uani 1 1 d . . . . .
C67 C 0.4945(3) 0.78914(16) 0.31635(18) 0.0262(6) Uani 1 1 d . . . . .
H67 H 0.570769 0.771670 0.302535 0.031 Uiso 1 1 calc R U . . .
C66 C 0.4564(5) 0.85413(17) 0.2938(2) 0.0352(9) Uani 1 1 d . . . . .
H66 H 0.507512 0.880676 0.264902 0.042 Uiso 1 1 calc R U . . .
C65 C 0.3464(5) 0.88020(18) 0.3128(2) 0.0396(10) Uani 1 1 d . . . . .
H65 H 0.321257 0.924441 0.297198 0.048 Uiso 1 1 calc R U . . .
C64 C 0.2716(4) 0.8407(2) 0.3554(2) 0.0385(9) Uani 1 1 d . . . . .
H64 H 0.195352 0.858317 0.368938 0.046 Uiso 1 1 calc R U . . .
C63 C 0.3083(3) 0.77563(17) 0.37817(19) 0.0278(7) Uani 1 1 d . . . . .
H63 H 0.256676 0.748941 0.406584 0.033 Uiso 1 1 calc R U . . .
C51 C 0.1443(3) 0.52701(15) 0.46477(18) 0.0208(6) Uani 1 1 d . . . . .
H51A H 0.057790 0.531280 0.443578 0.025 Uiso 1 1 calc R U . . .
H51B H 0.149770 0.546769 0.515378 0.025 Uiso 1 1 calc R U . . .
C52 C 0.1781(3) 0.45249(14) 0.47026(15) 0.0180(5) Uani 1 1 d . . . . .
C53 C 0.2993(3) 0.43055(15) 0.46715(16) 0.0202(5) Uani 1 1 d . . . . .
H53 H 0.362446 0.462683 0.460458 0.024 Uiso 1 1 calc R U . . .
C54 C 0.3288(3) 0.36174(15) 0.47378(19) 0.0248(6) Uani 1 1 d . . . . .
H54 H 0.411562 0.347261 0.470936 0.030 Uiso 1 1 calc R U . . .
C55 C 0.2371(4) 0.31441(16) 0.48455(19) 0.0286(7) Uani 1 1 d . . . . .
H55 H 0.256941 0.267633 0.489614 0.034 Uiso 1 1 calc R U . . .
C56 C 0.1167(4) 0.33613(18) 0.48780(19) 0.0286(7) Uani 1 1 d . . . . .
H56 H 0.053891 0.304029 0.495467 0.034 Uiso 1 1 calc R U . . .
C57 C 0.0867(3) 0.40448(17) 0.47996(18) 0.0235(6) Uani 1 1 d . . . . .
H57 H 0.003384 0.418545 0.481222 0.028 Uiso 1 1 calc R U . . .
C3 C 0.3168(3) 0.60061(14) 0.32075(16) 0.0161(5) Uani 1 1 d . . . . .
C4 C 0.3428(3) 0.60729(15) 0.24664(16) 0.0208(6) Uani 1 1 d . . . . .
H4 H 0.407832 0.635342 0.232443 0.025 Uiso 1 1 calc R U . . .
C5 C 0.2682(3) 0.57061(17) 0.19473(18) 0.0259(6) Uani 1 1 d . . . . .
H5 H 0.281863 0.574024 0.143540 0.031 Uiso 1 1 calc R U . . .
C6 C 0.1736(3) 0.52882(17) 0.21617(19) 0.0266(7) Uani 1 1 d . . . . .
H6 H 0.124892 0.504424 0.179022 0.032 Uiso 1 1 calc R U . . .
C7 C 0.1483(3) 0.52177(16) 0.29014(19) 0.0239(6) Uani 1 1 d . . . . .
H7 H 0.084130 0.493171 0.304479 0.029 Uiso 1 1 calc R U . . .
C2 C 0.2223(3) 0.55893(14) 0.34187(17) 0.0172(5) Uani 1 1 d . . . . .
P11 P 0.8204(10) 0.6165(5) 0.3322(6) 0.0192(12) Uani 0.450(14) 1 d D U P A 1
F11 F 0.7772(11) 0.6369(6) 0.4116(6) 0.042(2) Uani 0.450(14) 1 d D U P A 1
F21 F 0.8614(8) 0.5990(4) 0.2506(4) 0.0428(19) Uani 0.450(14) 1 d D U P A 1
F31 F 0.7847(11) 0.6917(4) 0.3044(5) 0.051(2) Uani 0.450(14) 1 d D U P A 1
F41 F 0.9583(8) 0.6424(5) 0.3540(7) 0.041(2) Uani 0.450(14) 1 d D U P A 1
F51 F 0.8620(15) 0.5423(4) 0.3553(8) 0.050(3) Uani 0.450(14) 1 d D U P A 1
F61 F 0.6859(6) 0.5905(5) 0.3090(8) 0.059(3) Uani 0.450(14) 1 d D U P A 1
P12 P 0.8099(9) 0.6128(5) 0.3372(5) 0.0282(15) Uani 0.550(14) 1 d D U P A 2
F12 F 0.8071(12) 0.6464(7) 0.4154(6) 0.079(4) Uani 0.550(14) 1 d D U P A 2
F22 F 0.8156(11) 0.5749(7) 0.2603(5) 0.091(3) Uani 0.550(14) 1 d D U P A 2
F32 F 0.7373(10) 0.6741(6) 0.2984(7) 0.085(3) Uani 0.550(14) 1 d D U P A 2
F42 F 0.9369(10) 0.6481(5) 0.3260(7) 0.060(2) Uani 0.550(14) 1 d D U P A 2
F52 F 0.8765(12) 0.5486(6) 0.3760(8) 0.071(4) Uani 0.550(14) 1 d D U P A 2
F62 F 0.6810(5) 0.5761(3) 0.3501(5) 0.0425(15) Uani 0.550(14) 1 d D U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 C1 1.900(3) . ?
Cu1 N1 2.096(3) . ?
Cu1 N2 2.130(3) . ?
Cu1 N3 2.217(3) . ?
N1 C16 1.348(4) . ?
N1 C12 1.353(4) . ?
N2 C26 1.341(4) . ?
N2 C22 1.350(4) . ?
N3 C11 1.485(4) . ?
N3 C21 1.489(4) . ?
N3 C31 1.509(4) . ?
N4 C17 1.472(4) . ?
N4 C27 1.476(4) . ?
N4 C41 1.482(4) . ?
N6 C1 1.369(4) . ?
N6 C3 1.396(4) . ?
N6 C61 1.456(4) . ?
N5 C1 1.366(4) . ?
N5 C2 1.395(4) . ?
N5 C51 1.456(4) . ?
C16 C15 1.397(4) . ?
C16 C17 1.512(4) . ?
C15 C14 1.386(5) . ?
C15 H15 0.9500 . ?
C14 C13 1.387(5) . ?
C14 H14 0.9500 . ?
C13 C12 1.385(5) . ?
C13 H13 0.9500 . ?
C12 C11 1.508(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C26 C25 1.399(4) . ?
C26 C27 1.517(4) . ?
C25 C24 1.378(5) . ?
C25 H25 0.9500 . ?
C24 C23 1.387(5) . ?
C24 H24 0.9500 . ?
C23 C22 1.391(4) . ?
C23 H23 0.9500 . ?
C22 C21 1.514(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C31 C33 1.522(5) . ?
C31 C32 1.534(4) . ?
C31 H31 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C41 C42 1.523(5) . ?
C41 C43 1.530(4) . ?
C41 H41 1.0000 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C61 C62 1.514(4) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.390(5) . ?
C62 C67 1.395(4) . ?
C67 C66 1.397(5) . ?
C67 H67 0.9500 . ?
C66 C65 1.371(7) . ?
C66 H66 0.9500 . ?
C65 C64 1.402(7) . ?
C65 H65 0.9500 . ?
C64 C63 1.395(5) . ?
C64 H64 0.9500 . ?
C63 H63 0.9500 . ?
C51 C52 1.516(4) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.392(4) . ?
C52 C57 1.395(4) . ?
C53 C54 1.397(4) . ?
C53 H53 0.9500 . ?
C54 C55 1.391(5) . ?
C54 H54 0.9500 . ?
C55 C56 1.384(6) . ?
C55 H55 0.9500 . ?
C56 C57 1.391(5) . ?
C56 H56 0.9500 . ?
C57 H57 0.9500 . ?
C3 C2 1.394(4) . ?
C3 C4 1.396(4) . ?
C4 C5 1.390(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.398(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.392(5) . ?
C6 H6 0.9500 . ?
C7 C2 1.390(4) . ?
C7 H7 0.9500 . ?
P11 F61 1.575(11) . ?
P11 F51 1.578(11) . ?
P11 F11 1.595(11) . ?
P11 F41 1.602(11) . ?
P11 F31 1.603(11) . ?
P11 F21 1.611(11) . ?
P12 F12 1.560(11) . ?
P12 F42 1.575(11) . ?
P12 F32 1.576(11) . ?
P12 F22 1.583(10) . ?
P12 F52 1.592(11) . ?
P12 F62 1.612(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
C1 Cu1 N1 139.64(10) . . ?
C1 Cu1 N2 125.40(11) . . ?
N1 Cu1 N2 79.46(10) . . ?
C1 Cu1 N3 128.25(11) . . ?
N1 Cu1 N3 82.08(9) . . ?
N2 Cu1 N3 81.73(10) . . ?
C16 N1 C12 118.3(3) . . ?
C16 N1 Cu1 124.6(2) . . ?
C12 N1 Cu1 112.7(2) . . ?
C26 N2 C22 119.1(3) . . ?
C26 N2 Cu1 123.54(19) . . ?
C22 N2 Cu1 112.2(2) . . ?
C11 N3 C21 111.3(2) . . ?
C11 N3 C31 109.9(2) . . ?
C21 N3 C31 109.4(2) . . ?
C11 N3 Cu1 103.70(17) . . ?
C21 N3 Cu1 104.32(18) . . ?
C31 N3 Cu1 118.00(18) . . ?
C17 N4 C27 112.1(2) . . ?
C17 N4 C41 112.2(2) . . ?
C27 N4 C41 114.0(2) . . ?
C1 N6 C3 111.6(2) . . ?
C1 N6 C61 124.6(3) . . ?
C3 N6 C61 123.6(3) . . ?
C1 N5 C2 112.1(3) . . ?
C1 N5 C51 123.8(3) . . ?
C2 N5 C51 124.0(2) . . ?
N1 C16 C15 122.1(3) . . ?
N1 C16 C17 118.2(3) . . ?
C15 C16 C17 119.6(3) . . ?
C14 C15 C16 118.8(3) . . ?
C14 C15 H15 120.6 . . ?
C16 C15 H15 120.6 . . ?
C15 C14 C13 119.1(3) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
C12 C13 C14 119.0(3) . . ?
C12 C13 H13 120.5 . . ?
C14 C13 H13 120.5 . . ?
N1 C12 C13 122.4(3) . . ?
N1 C12 C11 116.4(3) . . ?
C13 C12 C11 121.2(3) . . ?
N3 C11 C12 113.2(3) . . ?
N3 C11 H11A 108.9 . . ?
C12 C11 H11A 108.9 . . ?
N3 C11 H11B 108.9 . . ?
C12 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
N4 C17 C16 111.2(2) . . ?
N4 C17 H17A 109.4 . . ?
C16 C17 H17A 109.4 . . ?
N4 C17 H17B 109.4 . . ?
C16 C17 H17B 109.4 . . ?
H17A C17 H17B 108.0 . . ?
N2 C26 C25 121.5(3) . . ?
N2 C26 C27 118.6(3) . . ?
C25 C26 C27 119.9(3) . . ?
C24 C25 C26 119.2(3) . . ?
C24 C25 H25 120.4 . . ?
C26 C25 H25 120.4 . . ?
C25 C24 C23 119.3(3) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C24 C23 C22 118.7(3) . . ?
C24 C23 H23 120.7 . . ?
C22 C23 H23 120.7 . . ?
N2 C22 C23 122.0(3) . . ?
N2 C22 C21 116.1(3) . . ?
C23 C22 C21 121.8(3) . . ?
N3 C21 C22 113.2(2) . . ?
N3 C21 H21A 108.9 . . ?
C22 C21 H21A 108.9 . . ?
N3 C21 H21B 108.9 . . ?
C22 C21 H21B 108.9 . . ?
H21A C21 H21B 107.8 . . ?
N4 C27 C26 110.8(2) . . ?
N4 C27 H27A 109.5 . . ?
C26 C27 H27A 109.5 . . ?
N4 C27 H27B 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 108.1 . . ?
N3 C31 C33 111.7(2) . . ?
N3 C31 C32 113.5(3) . . ?
C33 C31 C32 111.1(3) . . ?
N3 C31 H31 106.7 . . ?
C33 C31 H31 106.7 . . ?
C32 C31 H31 106.7 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N4 C41 C42 110.5(3) . . ?
N4 C41 C43 114.4(3) . . ?
C42 C41 C43 111.8(3) . . ?
N4 C41 H41 106.5 . . ?
C42 C41 H41 106.5 . . ?
C43 C41 H41 106.5 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N5 C1 N6 104.4(3) . . ?
N5 C1 Cu1 129.0(2) . . ?
N6 C1 Cu1 126.6(2) . . ?
N6 C61 C62 113.1(2) . . ?
N6 C61 H61A 109.0 . . ?
C62 C61 H61A 109.0 . . ?
N6 C61 H61B 109.0 . . ?
C62 C61 H61B 109.0 . . ?
H61A C61 H61B 107.8 . . ?
C63 C62 C67 119.6(3) . . ?
C63 C62 C61 121.0(3) . . ?
C67 C62 C61 119.4(3) . . ?
C62 C67 C66 119.9(4) . . ?
C62 C67 H67 120.1 . . ?
C66 C67 H67 120.1 . . ?
C65 C66 C67 121.0(4) . . ?
C65 C66 H66 119.5 . . ?
C67 C66 H66 119.5 . . ?
C66 C65 C64 119.1(3) . . ?
C66 C65 H65 120.4 . . ?
C64 C65 H65 120.4 . . ?
C63 C64 C65 120.5(4) . . ?
C63 C64 H64 119.7 . . ?
C65 C64 H64 119.7 . . ?
C62 C63 C64 119.9(3) . . ?
C62 C63 H63 120.1 . . ?
C64 C63 H63 120.1 . . ?
N5 C51 C52 112.9(2) . . ?
N5 C51 H51A 109.0 . . ?
C52 C51 H51A 109.0 . . ?
N5 C51 H51B 109.0 . . ?
C52 C51 H51B 109.0 . . ?
H51A C51 H51B 107.8 . . ?
C53 C52 C57 118.8(3) . . ?
C53 C52 C51 121.6(3) . . ?
C57 C52 C51 119.6(3) . . ?
C52 C53 C54 120.7(3) . . ?
C52 C53 H53 119.7 . . ?
C54 C53 H53 119.7 . . ?
C55 C54 C53 120.1(3) . . ?
C55 C54 H54 120.0 . . ?
C53 C54 H54 120.0 . . ?
C56 C55 C54 119.4(3) . . ?
C56 C55 H55 120.3 . . ?
C54 C55 H55 120.3 . . ?
C55 C56 C57 120.7(3) . . ?
C55 C56 H56 119.7 . . ?
C57 C56 H56 119.7 . . ?
C56 C57 C52 120.4(3) . . ?
C56 C57 H57 119.8 . . ?
C52 C57 H57 119.8 . . ?
C2 C3 C4 122.0(3) . . ?
C2 C3 N6 106.2(3) . . ?
C4 C3 N6 131.8(3) . . ?
C5 C4 C3 116.3(3) . . ?
C5 C4 H4 121.8 . . ?
C3 C4 H4 121.8 . . ?
C4 C5 C6 121.5(3) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C7 C6 C5 122.2(3) . . ?
C7 C6 H6 118.9 . . ?
C5 C6 H6 118.9 . . ?
C2 C7 C6 116.2(3) . . ?
C2 C7 H7 121.9 . . ?
C6 C7 H7 121.9 . . ?
C7 C2 C3 121.8(3) . . ?
C7 C2 N5 132.5(3) . . ?
C3 C2 N5 105.7(2) . . ?
F61 P11 F51 90.4(8) . . ?
F61 P11 F11 89.1(8) . . ?
F51 P11 F11 95.5(9) . . ?
F61 P11 F41 178.7(9) . . ?
F51 P11 F41 89.3(8) . . ?
F11 P11 F41 92.2(7) . . ?
F61 P11 F31 91.3(7) . . ?
F51 P11 F31 176.1(10) . . ?
F11 P11 F31 88.0(7) . . ?
F41 P11 F31 88.9(7) . . ?
F61 P11 F21 90.5(7) . . ?
F51 P11 F21 87.0(8) . . ?
F11 P11 F21 177.5(9) . . ?
F41 P11 F21 88.2(7) . . ?
F31 P11 F21 89.5(7) . . ?
F12 P12 F42 90.7(7) . . ?
F12 P12 F32 91.7(9) . . ?
F42 P12 F32 91.0(7) . . ?
F12 P12 F22 176.7(10) . . ?
F42 P12 F22 89.9(7) . . ?
F32 P12 F22 91.5(8) . . ?
F12 P12 F52 89.0(9) . . ?
F42 P12 F52 92.1(8) . . ?
F32 P12 F52 176.9(9) . . ?
F22 P12 F52 87.7(8) . . ?
F12 P12 F62 88.8(6) . . ?
F42 P12 F62 179.0(9) . . ?
F32 P12 F62 89.9(6) . . ?
F22 P12 F62 90.6(6) . . ?
F52 P12 F62 87.1(7) . . ?

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
C12 N1 C16 C15 3.2(4) . . . . ?
Cu1 N1 C16 C15 157.9(2) . . . . ?
C12 N1 C16 C17 -174.8(3) . . . . ?
Cu1 N1 C16 C17 -20.2(4) . . . . ?
N1 C16 C15 C14 -0.4(5) . . . . ?
C17 C16 C15 C14 177.7(3) . . . . ?
C16 C15 C14 C13 -2.3(5) . . . . ?
C15 C14 C13 C12 2.1(5) . . . . ?
C16 N1 C12 C13 -3.5(5) . . . . ?
Cu1 N1 C12 C13 -161.1(3) . . . . ?
C16 N1 C12 C11 177.7(3) . . . . ?
Cu1 N1 C12 C11 20.2(3) . . . . ?
C14 C13 C12 N1 0.9(5) . . . . ?
C14 C13 C12 C11 179.6(3) . . . . ?
C21 N3 C11 C12 -77.3(3) . . . . ?
C31 N3 C11 C12 161.3(3) . . . . ?
Cu1 N3 C11 C12 34.3(3) . . . . ?
N1 C12 C11 N3 -39.1(4) . . . . ?
C13 C12 C11 N3 142.1(3) . . . . ?
C27 N4 C17 C16 -83.2(3) . . . . ?
C41 N4 C17 C16 147.0(2) . . . . ?
N1 C16 C17 N4 104.9(3) . . . . ?
C15 C16 C17 N4 -73.2(3) . . . . ?
C22 N2 C26 C25 -4.0(4) . . . . ?
Cu1 N2 C26 C25 -156.6(2) . . . . ?
C22 N2 C26 C27 172.2(3) . . . . ?
Cu1 N2 C26 C27 19.6(4) . . . . ?
N2 C26 C25 C24 2.1(5) . . . . ?
C27 C26 C25 C24 -174.1(3) . . . . ?
C26 C25 C24 C23 0.6(5) . . . . ?
C25 C24 C23 C22 -1.3(5) . . . . ?
C26 N2 C22 C23 3.3(4) . . . . ?
Cu1 N2 C22 C23 158.8(2) . . . . ?
C26 N2 C22 C21 -178.7(3) . . . . ?
Cu1 N2 C22 C21 -23.2(3) . . . . ?
C24 C23 C22 N2 -0.6(5) . . . . ?
C24 C23 C22 C21 -178.5(3) . . . . ?
C11 N3 C21 C22 77.2(3) . . . . ?
C31 N3 C21 C22 -161.2(3) . . . . ?
Cu1 N3 C21 C22 -34.1(3) . . . . ?
N2 C22 C21 N3 40.9(4) . . . . ?
C23 C22 C21 N3 -141.1(3) . . . . ?
C17 N4 C27 C26 83.9(3) . . . . ?
C41 N4 C27 C26 -147.3(3) . . . . ?
N2 C26 C27 N4 -105.5(3) . . . . ?
C25 C26 C27 N4 70.8(3) . . . . ?
C11 N3 C31 C33 -75.4(3) . . . . ?
C21 N3 C31 C33 162.1(3) . . . . ?
Cu1 N3 C31 C33 43.2(3) . . . . ?
C11 N3 C31 C32 51.1(3) . . . . ?
C21 N3 C31 C32 -71.3(3) . . . . ?
Cu1 N3 C31 C32 169.7(2) . . . . ?
C17 N4 C41 C42 -163.4(3) . . . . ?
C27 N4 C41 C42 67.8(3) . . . . ?
C17 N4 C41 C43 69.4(3) . . . . ?
C27 N4 C41 C43 -59.4(3) . . . . ?
C2 N5 C1 N6 -0.9(3) . . . . ?
C51 N5 C1 N6 175.9(3) . . . . ?
C2 N5 C1 Cu1 177.3(2) . . . . ?
C51 N5 C1 Cu1 -6.0(4) . . . . ?
C3 N6 C1 N5 0.7(3) . . . . ?
C61 N6 C1 N5 175.8(3) . . . . ?
C3 N6 C1 Cu1 -177.6(2) . . . . ?
C61 N6 C1 Cu1 -2.5(4) . . . . ?
C1 N6 C61 C62 -101.8(3) . . . . ?
C3 N6 C61 C62 72.7(4) . . . . ?
N6 C61 C62 C63 41.1(4) . . . . ?
N6 C61 C62 C67 -141.9(3) . . . . ?
C63 C62 C67 C66 0.9(5) . . . . ?
C61 C62 C67 C66 -176.1(3) . . . . ?
C62 C67 C66 C65 -0.4(6) . . . . ?
C67 C66 C65 C64 0.0(6) . . . . ?
C66 C65 C64 C63 -0.2(6) . . . . ?
C67 C62 C63 C64 -1.1(5) . . . . ?
C61 C62 C63 C64 175.9(3) . . . . ?
C65 C64 C63 C62 0.7(6) . . . . ?
C1 N5 C51 C52 -106.3(3) . . . . ?
C2 N5 C51 C52 70.1(4) . . . . ?
N5 C51 C52 C53 31.0(4) . . . . ?
N5 C51 C52 C57 -150.1(3) . . . . ?
C57 C52 C53 C54 -0.1(4) . . . . ?
C51 C52 C53 C54 178.7(3) . . . . ?
C52 C53 C54 C55 -0.8(5) . . . . ?
C53 C54 C55 C56 0.7(5) . . . . ?
C54 C55 C56 C57 0.4(5) . . . . ?
C55 C56 C57 C52 -1.4(5) . . . . ?
C53 C52 C57 C56 1.2(5) . . . . ?
C51 C52 C57 C56 -177.7(3) . . . . ?
C1 N6 C3 C2 -0.2(3) . . . . ?
C61 N6 C3 C2 -175.4(3) . . . . ?
C1 N6 C3 C4 179.1(3) . . . . ?
C61 N6 C3 C4 3.9(5) . . . . ?
C2 C3 C4 C5 0.7(4) . . . . ?
N6 C3 C4 C5 -178.5(3) . . . . ?
C3 C4 C5 C6 -0.8(4) . . . . ?
C4 C5 C6 C7 0.3(5) . . . . ?
C5 C6 C7 C2 0.3(5) . . . . ?
C6 C7 C2 C3 -0.3(4) . . . . ?
C6 C7 C2 N5 179.0(3) . . . . ?
C4 C3 C2 C7 -0.2(4) . . . . ?
N6 C3 C2 C7 179.2(3) . . . . ?
C4 C3 C2 N5 -179.7(3) . . . . ?
N6 C3 C2 N5 -0.3(3) . . . . ?
C1 N5 C2 C7 -178.7(3) . . . . ?
C51 N5 C2 C7 4.6(5) . . . . ?
C1 N5 C2 C3 0.7(3) . . . . ?
C51 N5 C2 C3 -176.0(3) . . . . ?

_refine_diff_density_max         0.472
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.053

####################################################################### 
# 
# 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_jk503
_database_code_depnum_ccdc_archive 'CCDC 1937851'
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             
;
2019-08-27 deposited with the CCDC.	2019-11-18 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         'C37 H38 Cu N6 1+, F6 P 1-'
_chemical_formula_sum            'C37 H38 Cu F6 N6 P'
_exptl_crystal_recrystallization_method 
'vapor diffusion of diethyl ether into a DCM solution at r.t.'
_chemical_melting_point          ?

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_diffrn_ambient_temperature      93(2)
_chemical_formula_weight         775.24

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
_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                   15.83319(17)
_cell_length_b                   17.71151(19)
_cell_length_c                   12.63601(15)
_cell_angle_alpha                90
_cell_angle_beta                 97.3523(10)
_cell_angle_gamma                90
_cell_volume                     3514.38(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    66433
_cell_measurement_theta_min      2.3880
_cell_measurement_theta_max      33.6660
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_F_000             1600
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.363
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.162
_exptl_absorpt_coefficient_mu    0.736
_shelx_estimated_absorpt_T_min   0.776
_shelx_estimated_absorpt_T_max   0.890
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.401
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018).
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            130963
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.260
_diffrn_reflns_theta_max         33.508
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             13162
_reflns_number_gt                11810
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    
;
WinGX (Farrugia, 2012); Olex2 (Dolomanov et al., 2009);
ORTEP-3 (Farrugia, 2012); PLATON (Spek, 2009)
;
_computing_publication_material  'enCIFer (Allen, 2004)'
_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)+(0.0329P)²+2.2164P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13162
_refine_ls_number_parameters     542
_refine_ls_number_restraints     334
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0331
_refine_ls_wR_factor_ref         0.0813
_refine_ls_wR_factor_gt          0.0797
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.030
_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
Cu1 Cu 0.80118(2) 0.44646(2) 0.20216(2) 0.01229(3) Uani 1 1 d . . . . .
N1 N 0.87035(5) 0.34864(5) 0.25437(7) 0.01210(14) Uani 1 1 d . . . . .
N2 N 0.89533(5) 0.44050(5) 0.08910(7) 0.01167(14) Uani 1 1 d . . . . .
N3 N 0.90703(6) 0.50152(5) 0.29768(7) 0.01208(14) Uani 1 1 d . . . . .
N4 N 0.80303(6) 0.27090(5) 0.01170(7) 0.01555(16) Uani 1 1 d . . . . .
N6 N 0.66118(5) 0.53183(5) 0.08393(7) 0.01149(14) Uani 1 1 d . . . . .
C1 C 0.69110(6) 0.49009(5) 0.17178(8) 0.01183(16) Uani 1 1 d . . . . .
C2 C 0.55564(6) 0.52968(6) 0.18489(8) 0.01240(16) Uani 1 1 d . . . . .
C3 C 0.57845(6) 0.55685(5) 0.08886(8) 0.01170(16) Uani 1 1 d . . . . .
C4 C 0.52262(7) 0.59908(6) 0.01806(8) 0.01437(17) Uani 1 1 d . . . . .
H4 H 0.538136 0.617209 -0.047530 0.017 Uiso 1 1 calc R U . . .
C5 C 0.44292(7) 0.61319(6) 0.04880(9) 0.01675(18) Uani 1 1 d . . . . .
H5 H 0.402700 0.641557 0.002678 0.020 Uiso 1 1 calc R U . . .
C6 C 0.42008(7) 0.58682(6) 0.14585(9) 0.01708(19) Uani 1 1 d . . . . .
H6 H 0.365223 0.598441 0.164266 0.021 Uiso 1 1 calc R U . . .
C7 C 0.47587(7) 0.54400(6) 0.21586(9) 0.01558(18) Uani 1 1 d . . . . .
H7 H 0.460354 0.525545 0.281282 0.019 Uiso 1 1 calc R U . . .
C11 C 0.94631(7) 0.44219(6) 0.37050(8) 0.01493(17) Uani 1 1 d . . . . .
H11A H 0.915569 0.439155 0.433839 0.018 Uiso 1 1 calc R U . . .
H11B H 1.006180 0.455987 0.395232 0.018 Uiso 1 1 calc R U . . .
C12 C 0.94396(6) 0.36604(6) 0.31656(8) 0.01271(16) Uani 1 1 d . . . . .
C13 C 1.01403(7) 0.31846(6) 0.32719(9) 0.01550(18) Uani 1 1 d . . . . .
H13 H 1.064839 0.332117 0.371384 0.019 Uiso 1 1 calc R U . . .
C14 C 1.00860(7) 0.25038(6) 0.27199(9) 0.01767(19) Uani 1 1 d . . . . .
H14 H 1.055755 0.216805 0.277818 0.021 Uiso 1 1 calc R U . . .
C15 C 0.93350(7) 0.23214(6) 0.20836(9) 0.01739(19) Uani 1 1 d . . . . .
H15 H 0.928182 0.185586 0.170760 0.021 Uiso 1 1 calc R U . . .
C16 C 0.86576(7) 0.28315(6) 0.20031(8) 0.01359(17) Uani 1 1 d . . . . .
C17 C 0.78646(7) 0.26725(6) 0.12372(9) 0.01624(18) Uani 1 1 d . . . . .
H17A H 0.764701 0.216427 0.138473 0.019 Uiso 1 1 calc R U . . .
H17B H 0.741984 0.304555 0.135276 0.019 Uiso 1 1 calc R U . . .
C21 C 0.96432(7) 0.52687(6) 0.22034(8) 0.01574(18) Uani 1 1 d . . . . .
H21A H 1.021704 0.536927 0.258766 0.019 Uiso 1 1 calc R U . . .
H21B H 0.942298 0.574576 0.186508 0.019 Uiso 1 1 calc R U . . .
C22 C 0.97089(6) 0.46827(6) 0.13505(8) 0.01263(16) Uani 1 1 d . . . . .
C23 C 1.04844(7) 0.44246(6) 0.10940(9) 0.01570(18) Uani 1 1 d . . . . .
H23 H 1.100466 0.464003 0.141406 0.019 Uiso 1 1 calc R U . . .
C24 C 1.04799(7) 0.38417(7) 0.03555(9) 0.0186(2) Uani 1 1 d . . . . .
H24 H 1.099997 0.364995 0.016438 0.022 Uiso 1 1 calc R U . . .
C25 C 0.97094(7) 0.35442(6) -0.00976(9) 0.01723(19) Uani 1 1 d . . . . .
H25 H 0.969545 0.314263 -0.059796 0.021 Uiso 1 1 calc R U . . .
C26 C 0.89537(6) 0.38391(6) 0.01870(8) 0.01253(16) Uani 1 1 d . . . . .
C27 C 0.81095(7) 0.34911(6) -0.02541(8) 0.01555(18) Uani 1 1 d . . . . .
H27A H 0.764121 0.379878 -0.003047 0.019 Uiso 1 1 calc R U . . .
H27B H 0.805277 0.349650 -0.104348 0.019 Uiso 1 1 calc R U . . .
C31 C 0.88507(8) 0.56681(6) 0.36124(9) 0.0187(2) Uani 1 1 d . . . . .
H31A H 0.855459 0.604822 0.313807 0.028 Uiso 1 1 calc R U . . .
H31B H 0.937250 0.588734 0.399034 0.028 Uiso 1 1 calc R U . . .
H31C H 0.847915 0.550262 0.413114 0.028 Uiso 1 1 calc R U . . .
C41 C 0.73523(7) 0.23126(7) -0.05675(10) 0.0203(2) Uani 1 1 d . . . . .
H41A H 0.680739 0.256710 -0.052984 0.030 Uiso 1 1 calc R U . . .
H41B H 0.731703 0.178971 -0.032341 0.030 Uiso 1 1 calc R U . . .
H41C H 0.748006 0.231644 -0.130614 0.030 Uiso 1 1 calc R U . . .
C61 C 0.71011(7) 0.55273(6) -0.00178(8) 0.01340(17) Uani 1 1 d . . . . .
H61A H 0.678437 0.537314 -0.071063 0.016 Uiso 1 1 calc R U . . .
H61B H 0.765054 0.525312 0.007525 0.016 Uiso 1 1 calc R U . . .
C62 C 0.72707(6) 0.63691(6) -0.00344(8) 0.01232(16) Uani 1 1 d . . . . .
C63 C 0.75036(7) 0.67634(6) 0.09145(8) 0.01560(18) Uani 1 1 d . . . . .
H63 H 0.755012 0.650251 0.157627 0.019 Uiso 1 1 calc R U . . .
C64 C 0.76683(8) 0.75347(6) 0.09010(10) 0.0195(2) Uani 1 1 d . . . . .
H64 H 0.782254 0.779900 0.155120 0.023 Uiso 1 1 calc R U . . .
C65 C 0.76068(9) 0.79177(7) -0.00656(11) 0.0243(2) Uani 1 1 d . . . . .
H65 H 0.772206 0.844378 -0.007914 0.029 Uiso 1 1 calc R U . . .
C66 C 0.73761(10) 0.75280(7) -0.10106(10) 0.0263(3) Uani 1 1 d . . . . .
H66 H 0.733279 0.778950 -0.167172 0.032 Uiso 1 1 calc R U . . .
C67 C 0.72073(8) 0.67549(6) -0.09984(9) 0.0194(2) Uani 1 1 d . . . . .
H67 H 0.704898 0.649249 -0.164927 0.023 Uiso 1 1 calc R U . . .
N5 N 0.62590(5) 0.48937(5) 0.23295(7) 0.01281(15) Uani 1 1 d D . . . .
C51 C 0.62801(7) 0.44997(7) 0.33482(9) 0.01727(19) Uani 1 1 d D U . . .
H51A H 0.611799 0.485422 0.389347 0.021 Uiso 0.74(2) 1 calc R U P A 1
H51B H 0.686695 0.432222 0.358401 0.021 Uiso 0.74(2) 1 calc R U P A 1
H51C H 0.618121 0.487164 0.390414 0.021 Uiso 0.26(2) 1 calc R U P A 2
H51D H 0.685647 0.428555 0.354398 0.021 Uiso 0.26(2) 1 calc R U P A 2
C521 C 0.5675(6) 0.3828(4) 0.3258(7) 0.0180(5) Uani 0.74(2) 1 d D U P A 1
C531 C 0.5661(4) 0.3319(2) 0.2427(4) 0.0189(7) Uani 0.74(2) 1 d D U P A 1
H531 H 0.602938 0.339146 0.189891 0.023 Uiso 0.74(2) 1 calc R U P A 1
C541 C 0.5113(5) 0.2699(4) 0.2355(5) 0.0287(8) Uani 0.74(2) 1 d D U P A 1
H541 H 0.511508 0.235233 0.178145 0.034 Uiso 0.74(2) 1 calc R U P A 1
C551 C 0.4567(4) 0.2585(3) 0.3109(6) 0.0322(10) Uani 0.74(2) 1 d D U P A 1
H551 H 0.419493 0.216178 0.305562 0.039 Uiso 0.74(2) 1 calc R U P A 1
C561 C 0.4565(4) 0.3088(4) 0.3939(6) 0.0377(11) Uani 0.74(2) 1 d D U P A 1
H561 H 0.418886 0.301587 0.445887 0.045 Uiso 0.74(2) 1 calc R U P A 1
C571 C 0.5119(3) 0.3706(4) 0.4015(5) 0.0292(7) Uani 0.74(2) 1 d D U P A 1
H571 H 0.511759 0.404992 0.459232 0.035 Uiso 0.74(2) 1 calc R U P A 1
C522 C 0.5640(19) 0.3876(13) 0.335(2) 0.0180(5) Uani 0.26(2) 1 d D U P A 2
C532 C 0.5582(12) 0.3329(9) 0.2579(14) 0.033(3) Uani 0.26(2) 1 d D U P A 2
H532 H 0.594920 0.335063 0.204110 0.040 Uiso 0.26(2) 1 calc R U P A 2
C542 C 0.5002(13) 0.2749(11) 0.2568(17) 0.037(3) Uani 0.26(2) 1 d D U P A 2
H542 H 0.495043 0.237635 0.202277 0.045 Uiso 0.26(2) 1 calc R U P A 2
C552 C 0.4507(10) 0.2731(11) 0.3371(16) 0.036(3) Uani 0.26(2) 1 d D U P A 2
H552 H 0.409462 0.234174 0.337386 0.044 Uiso 0.26(2) 1 calc R U P A 2
C562 C 0.4581(12) 0.3248(11) 0.4168(16) 0.039(3) Uani 0.26(2) 1 d D U P A 2
H562 H 0.423867 0.319873 0.472934 0.046 Uiso 0.26(2) 1 calc R U P A 2
C572 C 0.5147(11) 0.3848(9) 0.4183(13) 0.0292(7) Uani 0.26(2) 1 d D U P A 2
H572 H 0.519442 0.421805 0.473144 0.035 Uiso 0.26(2) 1 calc R U P A 2
P1 P 0.76161(2) 0.48492(2) 0.64344(2) 0.01575(5) Uani 1 1 d D U . . .
F1 F 0.83420(6) 0.54879(5) 0.65367(8) 0.0350(2) Uani 1 1 d D U . . .
F2 F 0.69032(6) 0.42083(5) 0.63279(8) 0.03309(19) Uani 1 1 d D U . . .
F31 F 0.8231(2) 0.42977(14) 0.7170(4) 0.0437(9) Uani 0.535(8) 1 d D U P B 1
F41 F 0.7933(3) 0.44553(18) 0.5405(2) 0.0412(9) Uani 0.535(8) 1 d D U P B 1
F51 F 0.6991(2) 0.53599(16) 0.5658(4) 0.0507(11) Uani 0.535(8) 1 d D U P B 1
F61 F 0.7297(3) 0.5203(2) 0.7437(3) 0.0512(11) Uani 0.535(8) 1 d D U P B 1
F32 F 0.7983(3) 0.4523(4) 0.7581(4) 0.0633(17) Uani 0.465(8) 1 d D U P B 2
F42 F 0.8290(3) 0.43620(16) 0.5905(6) 0.0621(17) Uani 0.465(8) 1 d D U P B 2
F52 F 0.7299(4) 0.5222(3) 0.5324(3) 0.0494(12) Uani 0.465(8) 1 d D U P B 2
F62 F 0.6979(3) 0.5370(2) 0.6988(6) 0.0581(14) Uani 0.465(8) 1 d D U P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 C1 1.9002(10) . ?
Cu1 N1 2.1098(9) . ?
Cu1 N3 2.1677(9) . ?
Cu1 N2 2.1952(9) . ?
N1 C16 1.3434(13) . ?
N1 C12 1.3553(13) . ?
N2 C26 1.3403(13) . ?
N2 C22 1.3537(13) . ?
N3 C31 1.4746(13) . ?
N3 C11 1.4802(13) . ?
N3 C21 1.4853(13) . ?
N4 C41 1.4683(14) . ?
N4 C27 1.4730(14) . ?
N4 C17 1.4737(14) . ?
N6 C1 1.3670(13) . ?
N6 C3 1.3917(12) . ?
N6 C61 1.4578(13) . ?
C1 N5 1.3666(13) . ?
C2 C7 1.3926(14) . ?
C2 N5 1.3940(13) . ?
C2 C3 1.3953(14) . ?
C3 C4 1.3923(14) . ?
C4 C5 1.3898(15) . ?
C4 H4 0.9500 . ?
C5 C6 1.4024(16) . ?
C5 H5 0.9500 . ?
C6 C7 1.3921(15) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C11 C12 1.5095(14) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.3860(14) . ?
C13 C14 1.3901(15) . ?
C13 H13 0.9500 . ?
C14 C15 1.3856(16) . ?
C14 H14 0.9500 . ?
C15 C16 1.3961(15) . ?
C15 H15 0.9500 . ?
C16 C17 1.5104(15) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C21 C22 1.5094(15) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.3870(14) . ?
C23 C24 1.3910(16) . ?
C23 H23 0.9500 . ?
C24 C25 1.3839(16) . ?
C24 H24 0.9500 . ?
C25 C26 1.3943(14) . ?
C25 H25 0.9500 . ?
C26 C27 1.5121(14) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C61 C62 1.5157(14) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C67 1.3890(14) . ?
C62 C63 1.3957(14) . ?
C63 C64 1.3912(15) . ?
C63 H63 0.9500 . ?
C64 C65 1.3896(17) . ?
C64 H64 0.9500 . ?
C65 C66 1.3872(19) . ?
C65 H65 0.9500 . ?
C66 C67 1.3956(17) . ?
C66 H66 0.9500 . ?
C67 H67 0.9500 . ?
N5 C51 1.4608(13) . ?
C51 C522 1.499(12) . ?
C51 C521 1.522(4) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 H51C 0.9900 . ?
C51 H51D 0.9900 . ?
C521 C531 1.381(5) . ?
C521 C571 1.398(4) . ?
C531 C541 1.395(5) . ?
C531 H531 0.9500 . ?
C541 C551 1.381(5) . ?
C541 H541 0.9500 . ?
C551 C561 1.377(5) . ?
C551 H551 0.9500 . ?
C561 C571 1.398(5) . ?
C561 H561 0.9500 . ?
C571 H571 0.9500 . ?
C522 C532 1.370(13) . ?
C522 C572 1.387(13) . ?
C532 C542 1.377(13) . ?
C532 H532 0.9500 . ?
C542 C552 1.359(13) . ?
C542 H542 0.9500 . ?
C552 C562 1.355(12) . ?
C552 H552 0.9500 . ?
C562 C572 1.389(13) . ?
C562 H562 0.9500 . ?
C572 H572 0.9500 . ?
P1 F61 1.554(2) . ?
P1 F52 1.573(3) . ?
P1 F51 1.585(3) . ?
P1 F42 1.585(3) . ?
P1 F31 1.592(2) . ?
P1 F62 1.593(3) . ?
P1 F2 1.5943(8) . ?
P1 F32 1.598(3) . ?
P1 F1 1.6061(8) . ?
P1 F41 1.611(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
C1 Cu1 N1 145.39(4) . . ?
C1 Cu1 N3 123.60(4) . . ?
N1 Cu1 N3 82.06(3) . . ?
C1 Cu1 N2 124.73(4) . . ?
N1 Cu1 N2 78.20(3) . . ?
N3 Cu1 N2 80.97(3) . . ?
C16 N1 C12 118.54(9) . . ?
C16 N1 Cu1 123.91(7) . . ?
C12 N1 Cu1 111.59(7) . . ?
C26 N2 C22 118.75(9) . . ?
C26 N2 Cu1 121.73(7) . . ?
C22 N2 Cu1 109.87(6) . . ?
C31 N3 C11 109.13(8) . . ?
C31 N3 C21 109.13(8) . . ?
C11 N3 C21 112.35(8) . . ?
C31 N3 Cu1 115.89(7) . . ?
C11 N3 Cu1 105.08(6) . . ?
C21 N3 Cu1 105.27(6) . . ?
C41 N4 C27 110.35(9) . . ?
C41 N4 C17 109.77(9) . . ?
C27 N4 C17 112.33(8) . . ?
C1 N6 C3 111.49(8) . . ?
C1 N6 C61 125.36(8) . . ?
C3 N6 C61 123.04(8) . . ?
N5 C1 N6 104.83(8) . . ?
N5 C1 Cu1 128.43(7) . . ?
N6 C1 Cu1 126.70(7) . . ?
C7 C2 N5 132.29(10) . . ?
C7 C2 C3 121.78(9) . . ?
N5 C2 C3 105.94(8) . . ?
N6 C3 C4 131.76(9) . . ?
N6 C3 C2 106.20(8) . . ?
C4 C3 C2 122.03(9) . . ?
C5 C4 C3 116.21(10) . . ?
C5 C4 H4 121.9 . . ?
C3 C4 H4 121.9 . . ?
C4 C5 C6 121.97(10) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C7 C6 C5 121.57(10) . . ?
C7 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
C6 C7 C2 116.44(10) . . ?
C6 C7 H7 121.8 . . ?
C2 C7 H7 121.8 . . ?
N3 C11 C12 111.68(8) . . ?
N3 C11 H11A 109.3 . . ?
C12 C11 H11A 109.3 . . ?
N3 C11 H11B 109.3 . . ?
C12 C11 H11B 109.3 . . ?
H11A C11 H11B 107.9 . . ?
N1 C12 C13 122.43(9) . . ?
N1 C12 C11 115.76(9) . . ?
C13 C12 C11 121.76(9) . . ?
C12 C13 C14 118.78(10) . . ?
C12 C13 H13 120.6 . . ?
C14 C13 H13 120.6 . . ?
C15 C14 C13 119.13(10) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
C14 C15 C16 119.05(10) . . ?
C14 C15 H15 120.5 . . ?
C16 C15 H15 120.5 . . ?
N1 C16 C15 122.05(10) . . ?
N1 C16 C17 118.24(9) . . ?
C15 C16 C17 119.60(9) . . ?
N4 C17 C16 111.82(9) . . ?
N4 C17 H17A 109.3 . . ?
C16 C17 H17A 109.3 . . ?
N4 C17 H17B 109.3 . . ?
C16 C17 H17B 109.3 . . ?
H17A C17 H17B 107.9 . . ?
N3 C21 C22 111.45(8) . . ?
N3 C21 H21A 109.3 . . ?
C22 C21 H21A 109.3 . . ?
N3 C21 H21B 109.3 . . ?
C22 C21 H21B 109.3 . . ?
H21A C21 H21B 108.0 . . ?
N2 C22 C23 122.70(9) . . ?
N2 C22 C21 114.72(9) . . ?
C23 C22 C21 122.51(9) . . ?
C22 C23 C24 118.22(10) . . ?
C22 C23 H23 120.9 . . ?
C24 C23 H23 120.9 . . ?
C25 C24 C23 119.25(10) . . ?
C25 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
C24 C25 C26 119.40(10) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 H25 120.3 . . ?
N2 C26 C25 121.64(10) . . ?
N2 C26 C27 118.30(9) . . ?
C25 C26 C27 119.97(9) . . ?
N4 C27 C26 111.91(9) . . ?
N4 C27 H27A 109.2 . . ?
C26 C27 H27A 109.2 . . ?
N4 C27 H27B 109.2 . . ?
C26 C27 H27B 109.2 . . ?
H27A C27 H27B 107.9 . . ?
N3 C31 H31A 109.5 . . ?
N3 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
N3 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N4 C41 H41A 109.5 . . ?
N4 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
N4 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N6 C61 C62 111.83(8) . . ?
N6 C61 H61A 109.2 . . ?
C62 C61 H61A 109.2 . . ?
N6 C61 H61B 109.2 . . ?
C62 C61 H61B 109.2 . . ?
H61A C61 H61B 107.9 . . ?
C67 C62 C63 119.26(10) . . ?
C67 C62 C61 120.19(9) . . ?
C63 C62 C61 120.54(9) . . ?
C64 C63 C62 120.67(10) . . ?
C64 C63 H63 119.7 . . ?
C62 C63 H63 119.7 . . ?
C65 C64 C63 119.87(11) . . ?
C65 C64 H64 120.1 . . ?
C63 C64 H64 120.1 . . ?
C66 C65 C64 119.66(11) . . ?
C66 C65 H65 120.2 . . ?
C64 C65 H65 120.2 . . ?
C65 C66 C67 120.56(11) . . ?
C65 C66 H66 119.7 . . ?
C67 C66 H66 119.7 . . ?
C62 C67 C66 119.99(11) . . ?
C62 C67 H67 120.0 . . ?
C66 C67 H67 120.0 . . ?
C1 N5 C2 111.55(8) . . ?
C1 N5 C51 124.69(9) . . ?
C2 N5 C51 123.74(9) . . ?
N5 C51 C522 114.5(12) . . ?
N5 C51 C521 111.3(4) . . ?
N5 C51 H51A 109.4 . . ?
C521 C51 H51A 109.4 . . ?
N5 C51 H51B 109.4 . . ?
C521 C51 H51B 109.4 . . ?
H51A C51 H51B 108.0 . . ?
N5 C51 H51C 108.6 . . ?
C522 C51 H51C 108.6 . . ?
N5 C51 H51D 108.6 . . ?
C522 C51 H51D 108.6 . . ?
H51C C51 H51D 107.6 . . ?
C531 C521 C571 118.0(4) . . ?
C531 C521 C51 121.1(3) . . ?
C571 C521 C51 120.9(4) . . ?
C521 C531 C541 120.9(4) . . ?
C521 C531 H531 119.6 . . ?
C541 C531 H531 119.6 . . ?
C551 C541 C531 120.6(4) . . ?
C551 C541 H541 119.7 . . ?
C531 C541 H541 119.7 . . ?
C561 C551 C541 119.6(4) . . ?
C561 C551 H551 120.2 . . ?
C541 C551 H551 120.2 . . ?
C551 C561 C571 119.8(4) . . ?
C551 C561 H561 120.1 . . ?
C571 C561 H561 120.1 . . ?
C521 C571 C561 121.2(4) . . ?
C521 C571 H571 119.4 . . ?
C561 C571 H571 119.4 . . ?
C532 C522 C572 121.4(11) . . ?
C532 C522 C51 120.1(11) . . ?
C572 C522 C51 118.4(12) . . ?
C522 C532 C542 121.2(12) . . ?
C522 C532 H532 119.4 . . ?
C542 C532 H532 119.4 . . ?
C552 C542 C532 117.2(13) . . ?
C552 C542 H542 121.4 . . ?
C532 C542 H542 121.4 . . ?
C562 C552 C542 122.4(13) . . ?
C562 C552 H552 118.8 . . ?
C542 C552 H552 118.8 . . ?
C552 C562 C572 121.4(12) . . ?
C552 C562 H562 119.3 . . ?
C572 C562 H562 119.3 . . ?
C522 C572 C562 116.2(11) . . ?
C522 C572 H572 121.9 . . ?
C562 C572 H572 121.9 . . ?
F61 P1 F51 91.84(18) . . ?
F52 P1 F42 90.4(2) . . ?
F61 P1 F31 90.56(17) . . ?
F51 P1 F31 176.80(15) . . ?
F52 P1 F62 90.0(2) . . ?
F42 P1 F62 176.93(19) . . ?
F61 P1 F2 93.19(12) . . ?
F52 P1 F2 94.66(13) . . ?
F51 P1 F2 88.56(13) . . ?
F42 P1 F2 94.83(15) . . ?
F31 P1 F2 89.20(11) . . ?
F62 P1 F2 88.16(14) . . ?
F52 P1 F32 175.83(18) . . ?
F42 P1 F32 90.0(2) . . ?
F62 P1 F32 89.3(2) . . ?
F2 P1 F32 89.43(12) . . ?
F61 P1 F1 87.36(12) . . ?
F52 P1 F1 85.41(13) . . ?
F51 P1 F1 91.80(13) . . ?
F42 P1 F1 84.51(15) . . ?
F31 P1 F1 90.42(11) . . ?
F62 P1 F1 92.50(14) . . ?
F2 P1 F1 179.33(6) . . ?
F32 P1 F1 90.50(12) . . ?
F61 P1 F41 178.07(15) . . ?
F51 P1 F41 88.95(17) . . ?
F31 P1 F41 88.58(15) . . ?
F2 P1 F41 85.07(9) . . ?
F1 P1 F41 94.38(10) . . ?

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
C3 N6 C1 N5 -0.30(11) . . . . ?
C61 N6 C1 N5 175.81(9) . . . . ?
C3 N6 C1 Cu1 -178.26(7) . . . . ?
C61 N6 C1 Cu1 -2.16(14) . . . . ?
C1 N6 C3 C4 -178.62(10) . . . . ?
C61 N6 C3 C4 5.16(17) . . . . ?
C1 N6 C3 C2 0.30(11) . . . . ?
C61 N6 C3 C2 -175.91(9) . . . . ?
C7 C2 C3 N6 -179.74(9) . . . . ?
N5 C2 C3 N6 -0.17(11) . . . . ?
C7 C2 C3 C4 -0.69(16) . . . . ?
N5 C2 C3 C4 178.88(9) . . . . ?
N6 C3 C4 C5 179.25(10) . . . . ?
C2 C3 C4 C5 0.47(15) . . . . ?
C3 C4 C5 C6 0.35(16) . . . . ?
C4 C5 C6 C7 -1.00(17) . . . . ?
C5 C6 C7 C2 0.76(16) . . . . ?
N5 C2 C7 C6 -179.39(11) . . . . ?
C3 C2 C7 C6 0.06(15) . . . . ?
C31 N3 C11 C12 161.31(9) . . . . ?
C21 N3 C11 C12 -77.52(11) . . . . ?
Cu1 N3 C11 C12 36.41(9) . . . . ?
C16 N1 C12 C13 -0.73(14) . . . . ?
Cu1 N1 C12 C13 -154.66(8) . . . . ?
C16 N1 C12 C11 176.95(9) . . . . ?
Cu1 N1 C12 C11 23.02(10) . . . . ?
N3 C11 C12 N1 -42.06(12) . . . . ?
N3 C11 C12 C13 135.64(10) . . . . ?
N1 C12 C13 C14 0.02(15) . . . . ?
C11 C12 C13 C14 -177.52(10) . . . . ?
C12 C13 C14 C15 -0.11(16) . . . . ?
C13 C14 C15 C16 0.88(16) . . . . ?
C12 N1 C16 C15 1.55(15) . . . . ?
Cu1 N1 C16 C15 152.05(8) . . . . ?
C12 N1 C16 C17 -174.69(9) . . . . ?
Cu1 N1 C16 C17 -24.19(12) . . . . ?
C14 C15 C16 N1 -1.64(16) . . . . ?
C14 C15 C16 C17 174.55(10) . . . . ?
C41 N4 C17 C16 161.00(9) . . . . ?
C27 N4 C17 C16 -75.83(11) . . . . ?
N1 C16 C17 N4 109.28(10) . . . . ?
C15 C16 C17 N4 -67.06(12) . . . . ?
C31 N3 C21 C22 -165.37(9) . . . . ?
C11 N3 C21 C22 73.46(11) . . . . ?
Cu1 N3 C21 C22 -40.36(9) . . . . ?
C26 N2 C22 C23 2.42(15) . . . . ?
Cu1 N2 C22 C23 149.15(8) . . . . ?
C26 N2 C22 C21 -174.71(9) . . . . ?
Cu1 N2 C22 C21 -27.98(10) . . . . ?
N3 C21 C22 N2 48.41(12) . . . . ?
N3 C21 C22 C23 -128.72(10) . . . . ?
N2 C22 C23 C24 -1.85(16) . . . . ?
C21 C22 C23 C24 175.06(10) . . . . ?
C22 C23 C24 C25 0.29(16) . . . . ?
C23 C24 C25 C26 0.61(17) . . . . ?
C22 N2 C26 C25 -1.44(15) . . . . ?
Cu1 N2 C26 C25 -144.10(8) . . . . ?
C22 N2 C26 C27 175.15(9) . . . . ?
Cu1 N2 C26 C27 32.49(12) . . . . ?
C24 C25 C26 N2 -0.04(16) . . . . ?
C24 C25 C26 C27 -176.58(10) . . . . ?
C41 N4 C27 C26 -162.03(9) . . . . ?
C17 N4 C27 C26 75.12(11) . . . . ?
N2 C26 C27 N4 -112.14(10) . . . . ?
C25 C26 C27 N4 64.51(12) . . . . ?
C1 N6 C61 C62 -112.07(11) . . . . ?
C3 N6 C61 C62 63.60(12) . . . . ?
N6 C61 C62 C67 -138.81(10) . . . . ?
N6 C61 C62 C63 42.11(13) . . . . ?
C67 C62 C63 C64 0.23(16) . . . . ?
C61 C62 C63 C64 179.32(10) . . . . ?
C62 C63 C64 C65 -0.44(17) . . . . ?
C63 C64 C65 C66 0.39(19) . . . . ?
C64 C65 C66 C67 -0.1(2) . . . . ?
C63 C62 C67 C66 0.03(17) . . . . ?
C61 C62 C67 C66 -179.06(11) . . . . ?
C65 C66 C67 C62 -0.1(2) . . . . ?
N6 C1 N5 C2 0.19(11) . . . . ?
Cu1 C1 N5 C2 178.11(7) . . . . ?
N6 C1 N5 C51 178.79(9) . . . . ?
Cu1 C1 N5 C51 -3.30(15) . . . . ?
C7 C2 N5 C1 179.50(11) . . . . ?
C3 C2 N5 C1 -0.01(11) . . . . ?
C7 C2 N5 C51 0.89(18) . . . . ?
C3 C2 N5 C51 -178.63(9) . . . . ?
C1 N5 C51 C522 -116.4(12) . . . . ?
C2 N5 C51 C522 62.0(12) . . . . ?
C1 N5 C51 C521 -110.7(4) . . . . ?
C2 N5 C51 C521 67.7(4) . . . . ?
N5 C51 C521 C531 47.2(11) . . . . ?
N5 C51 C521 C571 -133.0(8) . . . . ?
C571 C521 C531 C541 -0.6(14) . . . . ?
C51 C521 C531 C541 179.2(7) . . . . ?
C521 C531 C541 C551 0.5(11) . . . . ?
C531 C541 C551 C561 0.0(10) . . . . ?
C541 C551 C561 C571 -0.4(9) . . . . ?
C531 C521 C571 C561 0.1(14) . . . . ?
C51 C521 C571 C561 -179.7(7) . . . . ?
C551 C561 C571 C521 0.4(11) . . . . ?
N5 C51 C522 C532 51(3) . . . . ?
N5 C51 C522 C572 -132(2) . . . . ?
C572 C522 C532 C542 3(4) . . . . ?
C51 C522 C532 C542 180(2) . . . . ?
C522 C532 C542 C552 -2(3) . . . . ?
C532 C542 C552 C562 -1(3) . . . . ?
C542 C552 C562 C572 3(3) . . . . ?
C532 C522 C572 C562 -2(4) . . . . ?
C51 C522 C572 C562 -178(2) . . . . ?
C552 C562 C572 C522 -1(3) . . . . ?

_refine_diff_density_max         0.527
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.060

####################################################################### 
# 
# 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_jk598
_database_code_depnum_ccdc_archive 'CCDC 1903713'
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             
;
2019-08-27 deposited with the CCDC.	2019-11-18 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         'C43 H50 Cu N6 1+, F6 P 1-'
_chemical_formula_sum            'C43 H50 Cu F6 N6 P'
_exptl_crystal_recrystallization_method 
'vapor diffusion of diethyl ether into a DCM solution at r.t.'
_chemical_melting_point          ?

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_diffrn_ambient_temperature      93(2)
_chemical_formula_weight         859.40

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

_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
_chemical_absolute_configuration ad

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, 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                   20.03506(17)
_cell_length_b                   13.30252(12)
_cell_length_c                   15.03486(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4007.05(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    91120
_cell_measurement_theta_min      1.8590
_cell_measurement_theta_max      32.4100
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_F_000             1792
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.236
_exptl_crystal_size_mid          0.118
_exptl_crystal_size_min          0.052
_exptl_absorpt_coefficient_mu    0.653
_shelx_estimated_absorpt_T_min   0.861
_shelx_estimated_absorpt_T_max   0.967
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.441
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018).
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            172675
_diffrn_reflns_av_unetI/netI     0.0206
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.838
_diffrn_reflns_theta_max         32.426
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             13516
_reflns_number_gt                13018
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.877
_reflns_Friedel_fraction_max     0.907
_reflns_Friedel_fraction_full    0.992

_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    
;
WinGX (Farrugia, 2012); Olex2 (Dolomanov et al., 2009);
ORTEP-3 (Farrugia, 2012); PLATON (Spek, 2009)
;
_computing_publication_material  'enCIFer (Allen, 2004)'
_refine_special_details          
;Refined as a 2-component 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.,Twin
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0739P)²+0.5850P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 5904 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.018(11)
_refine_ls_number_reflns         13516
_refine_ls_number_parameters     521
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0392
_refine_ls_wR_factor_ref         0.1018
_refine_ls_wR_factor_gt          0.1009
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_restrained_S_all      1.094
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.54848(2) 0.26964(2) 0.53826(2) 0.01097(6) Uani 1 1 d . . . . .
N1 N 0.48388(9) 0.33296(13) 0.43839(12) 0.0125(3) Uani 1 1 d . . . . .
N2 N 0.46341(8) 0.17656(12) 0.55025(12) 0.0112(3) Uani 1 1 d . . . . .
N3 N 0.49040(9) 0.36780(13) 0.62540(12) 0.0115(3) Uani 1 1 d . . . . .
N4 N 0.48981(8) 0.10479(13) 0.33527(12) 0.0112(3) Uani 1 1 d . . . . .
N5 N 0.68463(8) 0.31915(12) 0.48372(12) 0.0109(3) Uani 1 1 d . . . . .
N6 N 0.68161(8) 0.17520(12) 0.55228(11) 0.0107(3) Uani 1 1 d . . . . .
C1 C 0.64198(9) 0.25287(14) 0.52458(13) 0.0107(3) Uani 1 1 d . . . . .
C2 C 0.75026(10) 0.28475(15) 0.48665(13) 0.0112(3) Uani 1 1 d . . . . .
C3 C 0.74855(9) 0.19223(13) 0.53080(14) 0.0106(3) Uani 1 1 d . . . . .
C4 C 0.80642(9) 0.13670(15) 0.54647(15) 0.0143(3) Uani 1 1 d . . . . .
H4 H 0.805160 0.073858 0.576437 0.017 Uiso 1 1 calc R U . . .
C5 C 0.86625(10) 0.17789(17) 0.51604(15) 0.0169(4) Uani 1 1 d . . . . .
H5 H 0.906725 0.142395 0.525887 0.020 Uiso 1 1 calc R U . . .
C6 C 0.86817(11) 0.27045(16) 0.47122(17) 0.0175(4) Uani 1 1 d . . . . .
H6 H 0.909828 0.296290 0.451521 0.021 Uiso 1 1 calc R U . . .
C7 C 0.80999(10) 0.32518(16) 0.45510(14) 0.0146(3) Uani 1 1 d . . . . .
H7 H 0.811019 0.387312 0.423978 0.018 Uiso 1 1 calc R U . . .
C11 C 0.45952(12) 0.44210(17) 0.56326(15) 0.0178(4) Uani 1 1 d . . . . .
H11A H 0.492011 0.496349 0.550731 0.021 Uiso 1 1 calc R U . . .
H11B H 0.420092 0.472820 0.592187 0.021 Uiso 1 1 calc R U . . .
C12 C 0.43836(11) 0.39413(15) 0.47676(15) 0.0147(3) Uani 1 1 d . . . . .
C13 C 0.37564(11) 0.40901(18) 0.44003(16) 0.0204(4) Uani 1 1 d . . . . .
H13 H 0.344099 0.451580 0.468448 0.024 Uiso 1 1 calc R U . . .
C14 C 0.35968(12) 0.36048(19) 0.36076(17) 0.0226(4) Uani 1 1 d . . . . .
H14 H 0.317451 0.371031 0.333590 0.027 Uiso 1 1 calc R U . . .
C15 C 0.40565(11) 0.29700(17) 0.32203(16) 0.0176(4) Uani 1 1 d . . . . .
H15 H 0.395539 0.262925 0.268155 0.021 Uiso 1 1 calc R U . . .
C16 C 0.46740(11) 0.28377(15) 0.36360(14) 0.0120(3) Uani 1 1 d . . . . .
C17 C 0.51661(10) 0.20755(15) 0.32758(14) 0.0128(3) Uani 1 1 d . . . . .
H17A H 0.526136 0.222605 0.264352 0.015 Uiso 1 1 calc R U . . .
H17B H 0.559032 0.212398 0.361079 0.015 Uiso 1 1 calc R U . . .
C21 C 0.43753(10) 0.30203(16) 0.66329(14) 0.0146(3) Uani 1 1 d . . . . .
H21A H 0.398661 0.343884 0.680077 0.018 Uiso 1 1 calc R U . . .
H21B H 0.454683 0.269615 0.717977 0.018 Uiso 1 1 calc R U . . .
C22 C 0.41505(10) 0.22160(14) 0.59892(14) 0.0122(3) Uani 1 1 d . . . . .
C23 C 0.34799(10) 0.19786(16) 0.58903(15) 0.0158(4) Uani 1 1 d . . . . .
H23 H 0.315117 0.229463 0.624972 0.019 Uiso 1 1 calc R U . . .
C24 C 0.32978(10) 0.12680(17) 0.52539(15) 0.0178(4) Uani 1 1 d . . . . .
H24 H 0.284272 0.108900 0.517430 0.021 Uiso 1 1 calc R U . . .
C25 C 0.37907(10) 0.08269(16) 0.47394(15) 0.0153(3) Uani 1 1 d . . . . .
H25 H 0.367695 0.034620 0.429739 0.018 Uiso 1 1 calc R U . . .
C26 C 0.44561(9) 0.10954(15) 0.48768(13) 0.0108(3) Uani 1 1 d . . . . .
C27 C 0.49924(10) 0.06757(15) 0.42697(13) 0.0122(3) Uani 1 1 d . . . . .
H27A H 0.543758 0.088130 0.449013 0.015 Uiso 1 1 calc R U . . .
H27B H 0.497212 -0.006784 0.427355 0.015 Uiso 1 1 calc R U . . .
C31 C 0.53003(11) 0.41881(15) 0.69918(14) 0.0144(3) Uani 1 1 d . . . . .
C32 C 0.48497(13) 0.4827(2) 0.75984(18) 0.0249(5) Uani 1 1 d . . . . .
H32A H 0.464113 0.536281 0.724812 0.037 Uiso 1 1 calc R U . . .
H32B H 0.511874 0.512430 0.807478 0.037 Uiso 1 1 calc R U . . .
H32C H 0.450212 0.439971 0.785847 0.037 Uiso 1 1 calc R U . . .
C33 C 0.58505(13) 0.48423(19) 0.65866(17) 0.0236(5) Uani 1 1 d . . . . .
H33A H 0.610924 0.444362 0.616048 0.035 Uiso 1 1 calc R U . . .
H33B H 0.614595 0.508496 0.705970 0.035 Uiso 1 1 calc R U . . .
H33C H 0.564865 0.541714 0.628030 0.035 Uiso 1 1 calc R U . . .
C34 C 0.56463(14) 0.33828(19) 0.75508(18) 0.0244(5) Uani 1 1 d . . . . .
H34A H 0.531454 0.303444 0.791749 0.037 Uiso 1 1 calc R U . . .
H34B H 0.597995 0.369962 0.793633 0.037 Uiso 1 1 calc R U . . .
H34C H 0.586625 0.289792 0.715731 0.037 Uiso 1 1 calc R U . . .
C41 C 0.51286(10) 0.03455(15) 0.26363(14) 0.0133(3) Uani 1 1 d . . . . .
C42 C 0.47870(12) -0.06767(16) 0.27667(16) 0.0189(4) Uani 1 1 d . . . . .
H42A H 0.497694 -0.101284 0.328858 0.028 Uiso 1 1 calc R U . . .
H42B H 0.485871 -0.109441 0.223837 0.028 Uiso 1 1 calc R U . . .
H42C H 0.430719 -0.057550 0.285647 0.028 Uiso 1 1 calc R U . . .
C43 C 0.58900(12) 0.0204(2) 0.26397(19) 0.0251(5) Uani 1 1 d . . . . .
H43A H 0.610768 0.085587 0.254716 0.038 Uiso 1 1 calc R U . . .
H43B H 0.601780 -0.025698 0.216096 0.038 Uiso 1 1 calc R U . . .
H43C H 0.602998 -0.007535 0.321305 0.038 Uiso 1 1 calc R U . . .
C44 C 0.48969(11) 0.07601(17) 0.17362(15) 0.0185(4) Uani 1 1 d . . . . .
H44A H 0.441693 0.089985 0.175987 0.028 Uiso 1 1 calc R U . . .
H44B H 0.498630 0.026323 0.126993 0.028 Uiso 1 1 calc R U . . .
H44C H 0.513922 0.138219 0.160352 0.028 Uiso 1 1 calc R U . . .
C51 C 0.66391(10) 0.41519(14) 0.44568(13) 0.0125(3) Uani 1 1 d . . . . .
H51A H 0.684792 0.470287 0.480105 0.015 Uiso 1 1 calc R U . . .
H51B H 0.614914 0.421810 0.451878 0.015 Uiso 1 1 calc R U . . .
C52 C 0.68230(9) 0.42720(14) 0.34868(14) 0.0115(3) Uani 1 1 d . . . . .
C53 C 0.67909(11) 0.34660(16) 0.28951(14) 0.0156(4) Uani 1 1 d . . . . .
H53 H 0.666428 0.281922 0.310321 0.019 Uiso 1 1 calc R U . . .
C54 C 0.69441(12) 0.36065(17) 0.19989(16) 0.0194(4) Uani 1 1 d . . . . .
H54 H 0.691574 0.305757 0.159642 0.023 Uiso 1 1 calc R U . . .
C55 C 0.71385(11) 0.45493(18) 0.16933(15) 0.0189(4) Uani 1 1 d . . . . .
H55 H 0.724938 0.464157 0.108437 0.023 Uiso 1 1 calc R U . . .
C56 C 0.71704(11) 0.53562(17) 0.22790(15) 0.0175(4) Uani 1 1 d . . . . .
H56 H 0.730338 0.599989 0.207047 0.021 Uiso 1 1 calc R U . . .
C57 C 0.70071(10) 0.52213(15) 0.31732(14) 0.0139(3) Uani 1 1 d . . . . .
H57 H 0.702110 0.577653 0.357018 0.017 Uiso 1 1 calc R U . . .
C61 C 0.65541(10) 0.08185(14) 0.58990(14) 0.0135(3) Uani 1 1 d . . . . .
H61A H 0.659658 0.027797 0.544994 0.016 Uiso 1 1 calc R U . . .
H61B H 0.607304 0.090821 0.602680 0.016 Uiso 1 1 calc R U . . .
C62 C 0.69021(9) 0.04913(15) 0.67396(14) 0.0121(3) Uani 1 1 d . . . . .
C63 C 0.70909(11) 0.11852(16) 0.73869(15) 0.0163(4) Uani 1 1 d . . . . .
H63 H 0.700821 0.188093 0.729645 0.020 Uiso 1 1 calc R U . . .
C64 C 0.73996(12) 0.0864(2) 0.81639(15) 0.0211(4) Uani 1 1 d . . . . .
H64 H 0.752775 0.134077 0.860224 0.025 Uiso 1 1 calc R U . . .
C65 C 0.75223(11) -0.0157(2) 0.83030(16) 0.0226(4) Uani 1 1 d . . . . .
H65 H 0.773739 -0.037410 0.883221 0.027 Uiso 1 1 calc R U . . .
C66 C 0.73295(11) -0.08515(18) 0.76675(17) 0.0212(4) Uani 1 1 d . . . . .
H66 H 0.740651 -0.154751 0.776495 0.025 Uiso 1 1 calc R U . . .
C67 C 0.70211(10) -0.05305(16) 0.68810(15) 0.0158(4) Uani 1 1 d . . . . .
H67 H 0.689278 -0.100834 0.644360 0.019 Uiso 1 1 calc R U . . .
P1 P 0.61398(4) 0.74555(5) 0.47531(5) 0.02078(12) Uani 1 1 d . . . . .
F1 F 0.60869(14) 0.74013(15) 0.58129(14) 0.0419(5) Uani 1 1 d . . . . .
F2 F 0.58624(14) 0.63365(14) 0.46638(15) 0.0452(5) Uani 1 1 d . . . . .
F3 F 0.61980(14) 0.75106(16) 0.36937(13) 0.0432(5) Uani 1 1 d . . . . .
F4 F 0.64418(14) 0.85661(15) 0.48318(15) 0.0490(6) Uani 1 1 d . . . . .
F5 F 0.54063(12) 0.7907(2) 0.4694(2) 0.0503(6) Uani 1 1 d . . . . .
F6 F 0.68810(12) 0.7002(2) 0.4807(2) 0.0611(8) 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 C1 1.8977(19) . ?
Cu1 N2 2.1144(17) . ?
Cu1 N1 2.1539(17) . ?
Cu1 N3 2.1852(17) . ?
N1 C16 1.342(3) . ?
N1 C12 1.352(3) . ?
N2 C26 1.344(3) . ?
N2 C22 1.354(3) . ?
N3 C21 1.487(3) . ?
N3 C11 1.494(3) . ?
N3 C31 1.524(3) . ?
N4 C17 1.473(3) . ?
N4 C27 1.477(3) . ?
N4 C41 1.499(3) . ?
N5 C1 1.373(2) . ?
N5 C2 1.393(2) . ?
N5 C51 1.460(2) . ?
N6 C1 1.368(2) . ?
N6 C3 1.398(2) . ?
N6 C61 1.462(2) . ?
C2 C7 1.395(3) . ?
C2 C3 1.399(3) . ?
C3 C4 1.395(2) . ?
C4 C5 1.395(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.404(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.395(3) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C11 C12 1.509(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.387(3) . ?
C13 C14 1.393(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.378(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.397(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.514(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C21 C22 1.511(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.388(3) . ?
C23 C24 1.393(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.385(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.395(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.516(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C31 C34 1.528(3) . ?
C31 C33 1.531(3) . ?
C31 C32 1.539(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C41 C44 1.533(3) . ?
C41 C42 1.535(3) . ?
C41 C43 1.537(3) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C51 C52 1.513(3) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.395(3) . ?
C52 C57 1.397(3) . ?
C53 C54 1.395(3) . ?
C53 H53 0.9500 . ?
C54 C55 1.391(3) . ?
C54 H54 0.9500 . ?
C55 C56 1.390(3) . ?
C55 H55 0.9500 . ?
C56 C57 1.395(3) . ?
C56 H56 0.9500 . ?
C57 H57 0.9500 . ?
C61 C62 1.508(3) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.394(3) . ?
C62 C67 1.396(3) . ?
C63 C64 1.389(3) . ?
C63 H63 0.9500 . ?
C64 C65 1.396(4) . ?
C64 H64 0.9500 . ?
C65 C66 1.384(4) . ?
C65 H65 0.9500 . ?
C66 C67 1.401(3) . ?
C66 H66 0.9500 . ?
C67 H67 0.9500 . ?
P1 F5 1.590(2) . ?
P1 F2 1.5946(19) . ?
P1 F1 1.599(2) . ?
P1 F3 1.599(2) . ?
P1 F4 1.601(2) . ?
P1 F6 1.605(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
C1 Cu1 N2 137.40(7) . . ?
C1 Cu1 N1 124.30(8) . . ?
N2 Cu1 N1 78.70(7) . . ?
C1 Cu1 N3 131.36(7) . . ?
N2 Cu1 N3 82.51(7) . . ?
N1 Cu1 N3 82.20(7) . . ?
C16 N1 C12 119.02(19) . . ?
C16 N1 Cu1 122.77(13) . . ?
C12 N1 Cu1 110.08(14) . . ?
C26 N2 C22 118.81(17) . . ?
C26 N2 Cu1 122.86(14) . . ?
C22 N2 Cu1 111.34(13) . . ?
C21 N3 C11 109.49(17) . . ?
C21 N3 C31 110.75(16) . . ?
C11 N3 C31 112.11(16) . . ?
C21 N3 Cu1 104.91(12) . . ?
C11 N3 Cu1 103.94(12) . . ?
C31 N3 Cu1 115.16(12) . . ?
C17 N4 C27 109.74(15) . . ?
C17 N4 C41 114.19(16) . . ?
C27 N4 C41 114.99(16) . . ?
C1 N5 C2 111.25(16) . . ?
C1 N5 C51 124.08(16) . . ?
C2 N5 C51 124.63(16) . . ?
C1 N6 C3 111.35(16) . . ?
C1 N6 C61 123.43(16) . . ?
C3 N6 C61 124.85(16) . . ?
N6 C1 N5 105.07(16) . . ?
N6 C1 Cu1 128.95(14) . . ?
N5 C1 Cu1 125.97(14) . . ?
N5 C2 C7 132.25(18) . . ?
N5 C2 C3 106.31(16) . . ?
C7 C2 C3 121.44(18) . . ?
C4 C3 N6 132.28(18) . . ?
C4 C3 C2 121.72(17) . . ?
N6 C3 C2 106.00(16) . . ?
C3 C4 C5 116.80(18) . . ?
C3 C4 H4 121.6 . . ?
C5 C4 H4 121.6 . . ?
C4 C5 C6 121.69(19) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C7 C6 C5 121.2(2) . . ?
C7 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C2 C7 C6 117.15(19) . . ?
C2 C7 H7 121.4 . . ?
C6 C7 H7 121.4 . . ?
N3 C11 C12 112.05(17) . . ?
N3 C11 H11A 109.2 . . ?
C12 C11 H11A 109.2 . . ?
N3 C11 H11B 109.2 . . ?
C12 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
N1 C12 C13 121.8(2) . . ?
N1 C12 C11 115.64(19) . . ?
C13 C12 C11 122.5(2) . . ?
C12 C13 C14 118.9(2) . . ?
C12 C13 H13 120.6 . . ?
C14 C13 H13 120.6 . . ?
C15 C14 C13 119.5(2) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C14 C15 C16 118.7(2) . . ?
C14 C15 H15 120.7 . . ?
C16 C15 H15 120.7 . . ?
N1 C16 C15 122.1(2) . . ?
N1 C16 C17 117.76(18) . . ?
C15 C16 C17 120.06(19) . . ?
N4 C17 C16 110.84(16) . . ?
N4 C17 H17A 109.5 . . ?
C16 C17 H17A 109.5 . . ?
N4 C17 H17B 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 108.1 . . ?
N3 C21 C22 112.55(17) . . ?
N3 C21 H21A 109.1 . . ?
C22 C21 H21A 109.1 . . ?
N3 C21 H21B 109.1 . . ?
C22 C21 H21B 109.1 . . ?
H21A C21 H21B 107.8 . . ?
N2 C22 C23 122.28(19) . . ?
N2 C22 C21 116.49(18) . . ?
C23 C22 C21 121.21(19) . . ?
C22 C23 C24 118.76(19) . . ?
C22 C23 H23 120.6 . . ?
C24 C23 H23 120.6 . . ?
C25 C24 C23 118.97(18) . . ?
C25 C24 H24 120.5 . . ?
C23 C24 H24 120.5 . . ?
C24 C25 C26 119.3(2) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 H25 120.3 . . ?
N2 C26 C25 121.79(19) . . ?
N2 C26 C27 118.52(17) . . ?
C25 C26 C27 119.58(18) . . ?
N4 C27 C26 110.36(16) . . ?
N4 C27 H27A 109.6 . . ?
C26 C27 H27A 109.6 . . ?
N4 C27 H27B 109.6 . . ?
C26 C27 H27B 109.6 . . ?
H27A C27 H27B 108.1 . . ?
N3 C31 C34 108.95(17) . . ?
N3 C31 C33 109.80(17) . . ?
C34 C31 C33 106.9(2) . . ?
N3 C31 C32 111.81(18) . . ?
C34 C31 C32 109.1(2) . . ?
C33 C31 C32 110.15(19) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N4 C41 C44 108.46(17) . . ?
N4 C41 C42 108.85(17) . . ?
C44 C41 C42 107.24(17) . . ?
N4 C41 C43 112.30(17) . . ?
C44 C41 C43 110.33(18) . . ?
C42 C41 C43 109.52(18) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N5 C51 C52 113.63(16) . . ?
N5 C51 H51A 108.8 . . ?
C52 C51 H51A 108.8 . . ?
N5 C51 H51B 108.8 . . ?
C52 C51 H51B 108.8 . . ?
H51A C51 H51B 107.7 . . ?
C53 C52 C57 119.45(19) . . ?
C53 C52 C51 121.50(18) . . ?
C57 C52 C51 119.01(18) . . ?
C54 C53 C52 120.2(2) . . ?
C54 C53 H53 119.9 . . ?
C52 C53 H53 119.9 . . ?
C55 C54 C53 120.1(2) . . ?
C55 C54 H54 120.0 . . ?
C53 C54 H54 120.0 . . ?
C56 C55 C54 120.0(2) . . ?
C56 C55 H55 120.0 . . ?
C54 C55 H55 120.0 . . ?
C55 C56 C57 120.0(2) . . ?
C55 C56 H56 120.0 . . ?
C57 C56 H56 120.0 . . ?
C56 C57 C52 120.2(2) . . ?
C56 C57 H57 119.9 . . ?
C52 C57 H57 119.9 . . ?
N6 C61 C62 113.80(16) . . ?
N6 C61 H61A 108.8 . . ?
C62 C61 H61A 108.8 . . ?
N6 C61 H61B 108.8 . . ?
C62 C61 H61B 108.8 . . ?
H61A C61 H61B 107.7 . . ?
C63 C62 C67 119.5(2) . . ?
C63 C62 C61 121.32(18) . . ?
C67 C62 C61 119.18(18) . . ?
C64 C63 C62 120.3(2) . . ?
C64 C63 H63 119.9 . . ?
C62 C63 H63 119.9 . . ?
C63 C64 C65 120.2(2) . . ?
C63 C64 H64 119.9 . . ?
C65 C64 H64 119.9 . . ?
C66 C65 C64 119.8(2) . . ?
C66 C65 H65 120.1 . . ?
C64 C65 H65 120.1 . . ?
C65 C66 C67 120.1(2) . . ?
C65 C66 H66 119.9 . . ?
C67 C66 H66 119.9 . . ?
C62 C67 C66 120.0(2) . . ?
C62 C67 H67 120.0 . . ?
C66 C67 H67 120.0 . . ?
F5 P1 F2 91.47(15) . . ?
F5 P1 F1 90.68(15) . . ?
F2 P1 F1 91.07(12) . . ?
F5 P1 F3 89.66(15) . . ?
F2 P1 F3 89.10(11) . . ?
F1 P1 F3 179.62(16) . . ?
F5 P1 F4 90.28(16) . . ?
F2 P1 F4 178.12(15) . . ?
F1 P1 F4 89.60(12) . . ?
F3 P1 F4 90.22(12) . . ?
F5 P1 F6 179.65(19) . . ?
F2 P1 F6 88.62(16) . . ?
F1 P1 F6 89.66(15) . . ?
F3 P1 F6 90.01(15) . . ?
F4 P1 F6 89.62(17) . . ?

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
C3 N6 C1 N5 0.9(2) . . . . ?
C61 N6 C1 N5 -172.40(17) . . . . ?
C3 N6 C1 Cu1 -178.79(14) . . . . ?
C61 N6 C1 Cu1 7.9(3) . . . . ?
C2 N5 C1 N6 -0.9(2) . . . . ?
C51 N5 C1 N6 -178.40(17) . . . . ?
C2 N5 C1 Cu1 178.88(14) . . . . ?
C51 N5 C1 Cu1 1.3(3) . . . . ?
N2 Cu1 C1 N6 -28.3(2) . . . . ?
N1 Cu1 C1 N6 -141.40(16) . . . . ?
N3 Cu1 C1 N6 106.16(18) . . . . ?
N2 Cu1 C1 N5 151.98(15) . . . . ?
N1 Cu1 C1 N5 38.9(2) . . . . ?
N3 Cu1 C1 N5 -73.5(2) . . . . ?
C1 N5 C2 C7 -179.7(2) . . . . ?
C51 N5 C2 C7 -2.2(3) . . . . ?
C1 N5 C2 C3 0.5(2) . . . . ?
C51 N5 C2 C3 177.99(18) . . . . ?
C1 N6 C3 C4 178.6(2) . . . . ?
C61 N6 C3 C4 -8.2(3) . . . . ?
C1 N6 C3 C2 -0.7(2) . . . . ?
C61 N6 C3 C2 172.56(17) . . . . ?
N5 C2 C3 C4 -179.26(18) . . . . ?
C7 C2 C3 C4 0.9(3) . . . . ?
N5 C2 C3 N6 0.1(2) . . . . ?
C7 C2 C3 N6 -179.72(18) . . . . ?
N6 C3 C4 C5 -179.1(2) . . . . ?
C2 C3 C4 C5 0.0(3) . . . . ?
C3 C4 C5 C6 -0.4(3) . . . . ?
C4 C5 C6 C7 -0.1(4) . . . . ?
N5 C2 C7 C6 178.8(2) . . . . ?
C3 C2 C7 C6 -1.4(3) . . . . ?
C5 C6 C7 C2 1.0(3) . . . . ?
C21 N3 C11 C12 -73.8(2) . . . . ?
C31 N3 C11 C12 162.89(18) . . . . ?
Cu1 N3 C11 C12 37.9(2) . . . . ?
C16 N1 C12 C13 -1.3(3) . . . . ?
Cu1 N1 C12 C13 -150.84(19) . . . . ?
C16 N1 C12 C11 176.76(19) . . . . ?
Cu1 N1 C12 C11 27.3(2) . . . . ?
N3 C11 C12 N1 -46.7(3) . . . . ?
N3 C11 C12 C13 131.4(2) . . . . ?
N1 C12 C13 C14 -0.9(4) . . . . ?
C11 C12 C13 C14 -178.8(2) . . . . ?
C12 C13 C14 C15 1.7(4) . . . . ?
C13 C14 C15 C16 -0.4(4) . . . . ?
C12 N1 C16 C15 2.7(3) . . . . ?
Cu1 N1 C16 C15 148.22(17) . . . . ?
C12 N1 C16 C17 -173.67(18) . . . . ?
Cu1 N1 C16 C17 -28.2(2) . . . . ?
C14 C15 C16 N1 -1.9(3) . . . . ?
C14 C15 C16 C17 174.4(2) . . . . ?
C27 N4 C17 C16 -80.4(2) . . . . ?
C41 N4 C17 C16 148.79(17) . . . . ?
N1 C16 C17 N4 112.1(2) . . . . ?
C15 C16 C17 N4 -64.4(2) . . . . ?
C11 N3 C21 C22 77.8(2) . . . . ?
C31 N3 C21 C22 -158.03(17) . . . . ?
Cu1 N3 C21 C22 -33.19(19) . . . . ?
C26 N2 C22 C23 2.8(3) . . . . ?
Cu1 N2 C22 C23 154.37(17) . . . . ?
C26 N2 C22 C21 -175.44(18) . . . . ?
Cu1 N2 C22 C21 -23.9(2) . . . . ?
N3 C21 C22 N2 40.6(3) . . . . ?
N3 C21 C22 C23 -137.6(2) . . . . ?
N2 C22 C23 C24 -1.5(3) . . . . ?
C21 C22 C23 C24 176.7(2) . . . . ?
C22 C23 C24 C25 -0.3(3) . . . . ?
C23 C24 C25 C26 0.7(3) . . . . ?
C22 N2 C26 C25 -2.4(3) . . . . ?
Cu1 N2 C26 C25 -150.52(16) . . . . ?
C22 N2 C26 C27 173.69(18) . . . . ?
Cu1 N2 C26 C27 25.5(2) . . . . ?
C24 C25 C26 N2 0.7(3) . . . . ?
C24 C25 C26 C27 -175.36(19) . . . . ?
C17 N4 C27 C26 79.98(19) . . . . ?
C41 N4 C27 C26 -149.67(16) . . . . ?
N2 C26 C27 N4 -111.3(2) . . . . ?
C25 C26 C27 N4 64.9(2) . . . . ?
C21 N3 C31 C34 62.0(2) . . . . ?
C11 N3 C31 C34 -175.37(19) . . . . ?
Cu1 N3 C31 C34 -56.8(2) . . . . ?
C21 N3 C31 C33 178.78(18) . . . . ?
C11 N3 C31 C33 -58.6(2) . . . . ?
Cu1 N3 C31 C33 60.0(2) . . . . ?
C21 N3 C31 C32 -58.6(2) . . . . ?
C11 N3 C31 C32 64.0(2) . . . . ?
Cu1 N3 C31 C32 -177.46(15) . . . . ?
C17 N4 C41 C44 -60.8(2) . . . . ?
C27 N4 C41 C44 171.07(16) . . . . ?
C17 N4 C41 C42 -177.14(17) . . . . ?
C27 N4 C41 C42 54.7(2) . . . . ?
C17 N4 C41 C43 61.4(2) . . . . ?
C27 N4 C41 C43 -66.7(2) . . . . ?
C1 N5 C51 C52 -124.2(2) . . . . ?
C2 N5 C51 C52 58.6(2) . . . . ?
N5 C51 C52 C53 37.6(3) . . . . ?
N5 C51 C52 C57 -144.65(18) . . . . ?
C57 C52 C53 C54 0.3(3) . . . . ?
C51 C52 C53 C54 178.1(2) . . . . ?
C52 C53 C54 C55 0.9(3) . . . . ?
C53 C54 C55 C56 -1.0(3) . . . . ?
C54 C55 C56 C57 0.0(3) . . . . ?
C55 C56 C57 C52 1.2(3) . . . . ?
C53 C52 C57 C56 -1.3(3) . . . . ?
C51 C52 C57 C56 -179.13(19) . . . . ?
C1 N6 C61 C62 -132.85(19) . . . . ?
C3 N6 C61 C62 54.7(3) . . . . ?
N6 C61 C62 C63 39.9(3) . . . . ?
N6 C61 C62 C67 -141.79(18) . . . . ?
C67 C62 C63 C64 0.5(3) . . . . ?
C61 C62 C63 C64 178.8(2) . . . . ?
C62 C63 C64 C65 -0.1(3) . . . . ?
C63 C64 C65 C66 -0.6(3) . . . . ?
C64 C65 C66 C67 0.9(3) . . . . ?
C63 C62 C67 C66 -0.2(3) . . . . ?
C61 C62 C67 C66 -178.49(19) . . . . ?
C65 C66 C67 C62 -0.6(3) . . . . ?

_refine_diff_density_max         0.516
_refine_diff_density_min         -0.722
_refine_diff_density_rms         0.054

