#------------------------------------------------------------------------------
#$Date: 2019-11-19 11:28:29 +0200 (Tue, 19 Nov 2019) $
#$Revision: 231040 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/51/7235191.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7235191
loop_
_publ_author_name
'G. A. Filonenko'
'R. R. Fayzullin'
'J. R. Khusnutdinova'
_publ_section_title
;
 Intramolecular non-covalent interactions as a strategy towards controlled
 photoluminescence in copper(i) complexes
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              1638
_journal_page_last               1645
_journal_paper_doi               10.1039/C6TC04989C
_journal_volume                  5
_journal_year                    2017
_chemical_absolute_configuration .
_chemical_formula_moiety         'C26 H35 Cu N5 O4 1+, F6 P 1-, C2 H3 N'
_chemical_formula_sum            'C28 H38 Cu F6 N6 O4 P'
_chemical_formula_weight         731.15
_chemical_name_systematic
;
(Acetonitrile)-(diethyl 3,3'-(3,11,17,18-tetraazatricyclo[11.3.1.15,9]
octadeca-1(17),5(18),6,8,13,15-hexaene-3,11-diyl)dipropionate)-copper
hexafluorophosphate acetonitrile solvate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                96.242(6)
_cell_angle_beta                 97.713(6)
_cell_angle_gamma                111.660(8)
_cell_formula_units_Z            2
_cell_length_a                   10.3221(8)
_cell_length_b                   12.5539(11)
_cell_length_c                   13.3412(9)
_cell_measurement_reflns_used    10026
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      29.9680
_cell_measurement_theta_min      3.2870
_cell_volume                     1568.5(2)
_computing_cell_refinement       'CrysAlisPro 1.171.39.7b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.7b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.7b (Rigaku OD, 2015)'
_computing_molecular_graphics
'WinGX (Farrugia, 2012); ORTEP-3 (Farrugia, 2012); PLATON (Spek, 2009)'
_computing_publication_material  'enCIFer (Allen, 2004)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2015)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa dual offset/far'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            24976
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.599
_diffrn_reflns_theta_min         2.757
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.828
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.679
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.7b (Rigaku Oxford Diffraction, 2015).
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model. Empirical absorption correction using
spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_description       prism
_exptl_crystal_F_000             756
_exptl_crystal_recrystallization_method 'vapour diffusion, MeCN/Et2O'
_exptl_crystal_size_max          0.186
_exptl_crystal_size_mid          0.088
_exptl_crystal_size_min          0.056
_refine_diff_density_max         0.784
_refine_diff_density_min         -0.670
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         5879
_refine_ls_number_restraints     767
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0435
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0809P)²+0.7485P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1171
_refine_ls_wR_factor_ref         0.1219
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5153
_reflns_number_total             5879
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            1000002.cif
_cod_data_source_block           PCOD1000002
_cod_database_code               7235191
_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.
;
_shelx_estimated_absorpt_t_min   0.861
_shelx_estimated_absorpt_t_max   0.955
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.41680(3) 0.68745(2) 0.75560(2) 0.02138(12) Uani 1 1 d . . . . .
N1 N 0.2178(2) 0.68342(17) 0.69526(15) 0.0215(4) Uani 1 1 d . . . . .
N2 N 0.4343(2) 0.83814(17) 0.84350(14) 0.0198(4) Uani 1 1 d . . . . .
N5 N 0.5063(2) 0.58333(18) 0.73923(15) 0.0235(4) Uani 1 1 d . . . . .
N6 N 0.6678(5) 0.5058(5) 0.5235(4) 0.127(2) Uani 1 1 d . . . . .
C11 C 0.3364(3) 0.7860(2) 0.56911(18) 0.0245(5) Uani 1 1 d . . . . .
H111 H 0.3242 0.7223 0.5134 0.029 Uiso 1 1 calc R U . . .
H112 H 0.3383 0.8542 0.5374 0.029 Uiso 1 1 calc R U . . .
C12 C 0.2111(3) 0.7482(2) 0.62305(19) 0.0245(5) Uani 1 1 d . . . . .
C13 C 0.0982(3) 0.7802(3) 0.6001(2) 0.0374(7) Uani 1 1 d . . . . .
H13 H 0.0957 0.8263 0.5486 0.045 Uiso 1 1 calc R U . . .
C14 C -0.0123(3) 0.7435(3) 0.6541(2) 0.0393(7) Uani 1 1 d . . . . .
H14 H -0.0927 0.7627 0.6386 0.047 Uiso 1 1 calc R U . . .
C15 C -0.0037(3) 0.6792(3) 0.7300(2) 0.0328(6) Uani 1 1 d . . . . .
H15 H -0.0779 0.6533 0.7678 0.039 Uiso 1 1 calc R U . . .
C16 C 0.1151(3) 0.6528(2) 0.75032(19) 0.0234(5) Uani 1 1 d . . . . .
C17 C 0.1312(3) 0.5868(2) 0.8359(2) 0.0283(6) Uani 1 1 d . . . . .
H172 H 0.0803 0.6036 0.8894 0.034 Uiso 1 1 calc R U . . .
H171 H 0.0858 0.5024 0.8084 0.034 Uiso 1 1 calc R U . . .
C21 C 0.5232(3) 0.9316(2) 0.70358(18) 0.0241(5) Uani 1 1 d . . . . .
H212 H 0.5040 0.9867 0.6620 0.029 Uiso 1 1 calc R U . . .
H211 H 0.6272 0.9599 0.7267 0.029 Uiso 1 1 calc R U . . .
C22 C 0.4542(3) 0.9307(2) 0.79639(18) 0.0216(5) Uani 1 1 d . . . . .
C23 C 0.4130(3) 1.0189(2) 0.83030(18) 0.0239(5) Uani 1 1 d . . . . .
H23 H 0.4309 1.0848 0.7972 0.029 Uiso 1 1 calc R U . . .
C24 C 0.3448(3) 1.0097(2) 0.91349(19) 0.0258(5) Uani 1 1 d . . . . .
H24 H 0.3169 1.0699 0.9390 0.031 Uiso 1 1 calc R U . . .
C25 C 0.3180(3) 0.9121(2) 0.95900(18) 0.0246(5) Uani 1 1 d . . . . .
H25 H 0.2688 0.9030 1.0148 0.029 Uiso 1 1 calc R U . . .
C26 C 0.3638(2) 0.8279(2) 0.92210(17) 0.0216(5) Uani 1 1 d . . . . .
C27 C 0.3376(3) 0.7175(2) 0.96536(19) 0.0252(5) Uani 1 1 d . . . . .
H271 H 0.4278 0.7208 1.0047 0.030 Uiso 1 1 calc R U . . .
H272 H 0.2702 0.7102 1.0130 0.030 Uiso 1 1 calc R U . . .
N3 N 0.4724(2) 0.81664(17) 0.63896(15) 0.0204(4) Uani 1 1 d D . . . .
C31 C 0.5804(3) 0.8026(2) 0.58367(18) 0.0219(5) Uani 1 1 d D U . . .
H313 H 0.5445 0.7211 0.5478 0.026 Uiso 0.874(3) 1 calc R U P A 1
H314 H 0.6666 0.8164 0.6345 0.026 Uiso 0.874(3) 1 calc R U P A 1
H311 H 0.5496 0.7191 0.5551 0.026 Uiso 0.126(3) 1 calc R U P A 2
H312 H 0.6699 0.8255 0.6337 0.026 Uiso 0.126(3) 1 calc R U P A 2
C32 C 0.6223(9) 0.8833(6) 0.5050(5) 0.0237(12) Uani 0.874(3) 1 d D U P A 1
H322 H 0.5371 0.8696 0.4531 0.028 Uiso 0.874(3) 1 calc R U P A 1
H321 H 0.6593 0.9653 0.5401 0.028 Uiso 0.874(3) 1 calc R U P A 1
C33 C 0.7326(5) 0.8635(3) 0.4525(4) 0.0272(9) Uani 0.874(3) 1 d D U P A 1
O31 O 0.7046(3) 0.8594(2) 0.35066(18) 0.0354(6) Uani 0.874(3) 1 d D U P A 1
O32 O 0.8297(2) 0.8433(2) 0.49307(17) 0.0362(6) Uani 0.874(3) 1 d D U P A 1
C34 C 0.8039(4) 0.8388(3) 0.2902(3) 0.0395(8) Uani 0.874(3) 1 d D U P A 1
H341 H 0.7526 0.7996 0.2197 0.047 Uiso 0.874(3) 1 calc R U P A 1
H342 H 0.8433 0.7865 0.3214 0.047 Uiso 0.874(3) 1 calc R U P A 1
C35 C 0.9232(4) 0.9504(3) 0.2853(3) 0.0403(8) Uani 0.874(3) 1 d D U P A 1
H353 H 0.9876 0.9336 0.2444 0.060 Uiso 0.874(3) 1 calc R U P A 1
H352 H 0.8846 1.0017 0.2533 0.060 Uiso 0.874(3) 1 calc R U P A 1
H351 H 0.9752 0.9886 0.3549 0.060 Uiso 0.874(3) 1 calc R U P A 1
C36 C 0.611(7) 0.872(5) 0.497(4) 0.025(3) Uani 0.126(3) 1 d D U P A 2
H362 H 0.5225 0.8528 0.4467 0.030 Uiso 0.126(3) 1 calc R U P A 2
H361 H 0.6507 0.9562 0.5243 0.030 Uiso 0.126(3) 1 calc R U P A 2
C37 C 0.717(5) 0.840(3) 0.445(3) 0.029(3) Uani 0.126(3) 1 d D U P A 2
O33 O 0.7679(16) 0.9256(15) 0.3879(11) 0.033(3) Uani 0.126(3) 1 d D U P A 2
O34 O 0.728(2) 0.7469(15) 0.4469(14) 0.048(4) Uani 0.126(3) 1 d D U P A 2
C38 C 0.882(2) 0.913(3) 0.3416(16) 0.045(3) Uani 0.126(3) 1 d D U P A 2
H381 H 0.8787 0.8338 0.3425 0.054 Uiso 0.126(3) 1 calc R U P A 2
H382 H 0.9740 0.9686 0.3835 0.054 Uiso 0.126(3) 1 calc R U P A 2
C39 C 0.875(4) 0.936(3) 0.2315(18) 0.066(7) Uani 0.126(3) 1 d D U P A 2
H391 H 0.9547 0.9266 0.2045 0.099 Uiso 0.126(3) 1 calc R U P A 2
H392 H 0.7854 0.8806 0.1891 0.099 Uiso 0.126(3) 1 calc R U P A 2
H393 H 0.8807 1.0155 0.2301 0.099 Uiso 0.126(3) 1 calc R U P A 2
N4 N 0.2793(2) 0.61575(18) 0.88321(15) 0.0228(4) Uani 1 1 d D . . . .
C41 C 0.3031(3) 0.5146(2) 0.91211(19) 0.0241(5) Uani 1 1 d D U . . .
H411 H 0.4045 0.5393 0.9434 0.029 Uiso 0.575(3) 1 calc R U P B 1
H412 H 0.2833 0.4572 0.8491 0.029 Uiso 0.575(3) 1 calc R U P B 1
H413 H 0.4064 0.5377 0.9354 0.029 Uiso 0.262(3) 1 calc R U P B 2
H414 H 0.2732 0.4542 0.8499 0.029 Uiso 0.262(3) 1 calc R U P B 2
H415 H 0.4061 0.5391 0.9378 0.029 Uiso 0.162(3) 1 calc R U P B 3
H416 H 0.2778 0.4563 0.8489 0.029 Uiso 0.162(3) 1 calc R U P B 3
C142 C 0.213(2) 0.4547(13) 0.9873(16) 0.0254(18) Uani 0.575(3) 1 d D U P B 1
H421 H 0.2478 0.5047 1.0559 0.030 Uiso 0.575(3) 1 calc R U P B 1
H422 H 0.1133 0.4456 0.9641 0.030 Uiso 0.575(3) 1 calc R U P B 1
C143 C 0.2158(7) 0.3375(7) 0.9958(7) 0.0250(13) Uani 0.575(3) 1 d D U P B 1
O141 O 0.1124(4) 0.2760(3) 1.0426(3) 0.0265(7) Uani 0.575(3) 1 d D U P B 1
O142 O 0.2935(8) 0.2986(10) 0.9595(9) 0.0246(15) Uani 0.575(3) 1 d D U P B 1
C144 C 0.0911(5) 0.1557(5) 1.0436(4) 0.0284(10) Uani 0.575(3) 1 d D U P B 1
H441 H 0.1033 0.1216 0.9768 0.034 Uiso 0.575(3) 1 calc R U P B 1
H442 H -0.0073 0.1119 1.0522 0.034 Uiso 0.575(3) 1 calc R U P B 1
C145 C 0.1932(5) 0.1425(5) 1.1285(4) 0.0283(10) Uani 0.575(3) 1 d D U P B 1
H453 H 0.1750 0.0599 1.1263 0.042 Uiso 0.575(3) 1 calc R U P B 1
H452 H 0.2907 0.1844 1.1196 0.042 Uiso 0.575(3) 1 calc R U P B 1
H451 H 0.1802 0.1747 1.1949 0.042 Uiso 0.575(3) 1 calc R U P B 1
C242 C 0.228(7) 0.460(4) 0.995(4) 0.024(2) Uani 0.262(3) 1 d D U P B 2
H423 H 0.2605 0.5177 1.0595 0.029 Uiso 0.262(3) 1 calc R U P B 2
H424 H 0.1242 0.4377 0.9740 0.029 Uiso 0.262(3) 1 calc R U P B 2
C243 C 0.256(3) 0.3543(17) 1.0149(15) 0.0244(19) Uani 0.262(3) 1 d D U P B 2
O241 O 0.1927(15) 0.3124(8) 1.0927(8) 0.0256(17) Uani 0.262(3) 1 d D U P B 2
O242 O 0.326(3) 0.313(3) 0.972(2) 0.0246(15) Uani 0.262(3) 1 d D U P B 2
C244 C 0.2121(11) 0.2099(9) 1.1210(9) 0.0283(19) Uani 0.262(3) 1 d D U P B 2
H443 H 0.2135 0.2105 1.1954 0.034 Uiso 0.262(3) 1 calc R U P B 2
H444 H 0.3042 0.2108 1.1067 0.034 Uiso 0.262(3) 1 calc R U P B 2
C245 C 0.0925(12) 0.1007(9) 1.0604(9) 0.036(2) Uani 0.262(3) 1 d D U P B 2
H454 H 0.1064 0.0321 1.0799 0.054 Uiso 0.262(3) 1 calc R U P B 2
H455 H 0.0016 0.0996 1.0753 0.054 Uiso 0.262(3) 1 calc R U P B 2
H456 H 0.0921 0.0999 0.9868 0.054 Uiso 0.262(3) 1 calc R U P B 2
C342 C 0.225(13) 0.454(8) 0.992(9) 0.025(3) Uani 0.162(3) 1 d D U P B 3
H425 H 0.2578 0.5063 1.0591 0.031 Uiso 0.162(3) 1 calc R U P B 3
H426 H 0.1217 0.4322 0.9708 0.031 Uiso 0.162(3) 1 calc R U P B 3
C343 C 0.256(5) 0.346(3) 1.000(3) 0.026(2) Uani 0.162(3) 1 d D U P B 3
O341 O 0.190(3) 0.2925(13) 1.0711(14) 0.023(2) Uani 0.162(3) 1 d D U P B 3
O342 O 0.339(3) 0.323(3) 0.955(2) 0.027(4) Uani 0.162(3) 1 d D U P B 3
C344 C 0.200(2) 0.1805(14) 1.0782(14) 0.027(2) Uani 0.162(3) 1 d D U P B 3
H445 H 0.3001 0.1904 1.0959 0.032 Uiso 0.162(3) 1 calc R U P B 3
H446 H 0.1565 0.1271 1.0116 0.032 Uiso 0.162(3) 1 calc R U P B 3
C345 C 0.120(2) 0.1307(15) 1.1618(13) 0.034(3) Uani 0.162(3) 1 d D U P B 3
H457 H 0.1239 0.0550 1.1683 0.051 Uiso 0.162(3) 1 calc R U P B 3
H458 H 0.1632 0.1841 1.2273 0.051 Uiso 0.162(3) 1 calc R U P B 3
H459 H 0.0202 0.1210 1.1433 0.051 Uiso 0.162(3) 1 calc R U P B 3
C51 C 0.5448(3) 0.5099(2) 0.7285(2) 0.0295(6) Uani 1 1 d . . . . .
C52 C 0.5897(4) 0.4129(3) 0.7172(3) 0.0574(10) Uani 1 1 d . . . . .
H521 H 0.5409 0.3555 0.7581 0.086 Uiso 1 1 calc R U . . .
H522 H 0.6925 0.4413 0.7412 0.086 Uiso 1 1 calc R U . . .
H523 H 0.5658 0.3765 0.6448 0.086 Uiso 1 1 calc R U . . .
C61 C 0.7506(5) 0.5419(4) 0.4733(3) 0.0623(10) Uani 1 1 d . . . . .
C62 C 0.8527(4) 0.5838(3) 0.4107(3) 0.0558(9) Uani 1 1 d . . . . .
H621 H 0.9300 0.5575 0.4280 0.084 Uiso 1 1 calc R U . . .
H622 H 0.8908 0.6690 0.4225 0.084 Uiso 1 1 calc R U . . .
H623 H 0.8079 0.5538 0.3383 0.084 Uiso 1 1 calc R U . . .
P1 P 0.83893(7) 0.24781(5) 0.74865(5) 0.02370(17) Uani 1 1 d . . . . .
F1 F 0.67047(16) 0.20841(14) 0.71987(14) 0.0390(4) Uani 1 1 d . . . . .
F2 F 1.00758(16) 0.28795(14) 0.77703(12) 0.0316(4) Uani 1 1 d . . . . .
F3 F 0.85909(17) 0.34236(14) 0.67432(12) 0.0347(4) Uani 1 1 d . . . . .
F4 F 0.84613(17) 0.34348(14) 0.84109(13) 0.0356(4) Uani 1 1 d . . . . .
F5 F 0.81970(18) 0.15405(14) 0.82312(12) 0.0358(4) Uani 1 1 d . . . . .
F6 F 0.83116(17) 0.15313(14) 0.65562(12) 0.0349(4) Uani 1 1 d . . . . .
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'
O O 0.0106 0.0060 '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'
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
N5 Cu1 N2 142.77(8) . .
N5 Cu1 N1 134.02(9) . .
N2 Cu1 N1 82.71(8) . .
N5 Cu1 N3 110.02(8) . .
N2 Cu1 N3 79.20(7) . .
N1 Cu1 N3 78.19(7) . .
N5 Cu1 N4 101.78(8) . .
N2 Cu1 N4 77.85(8) . .
N1 Cu1 N4 76.97(8) . .
N3 Cu1 N4 147.95(7) . .
C16 N1 C12 119.3(2) . .
C16 N1 Cu1 119.12(16) . .
C12 N1 Cu1 117.43(16) . .
C22 N2 C26 118.6(2) . .
C22 N2 Cu1 116.83(15) . .
C26 N2 Cu1 117.26(16) . .
C51 N5 Cu1 171.7(2) . .
N3 C11 C12 112.59(19) . .
N3 C11 H111 109.1 . .
C12 C11 H111 109.1 . .
N3 C11 H112 109.1 . .
C12 C11 H112 109.1 . .
H111 C11 H112 107.8 . .
N1 C12 C13 122.1(2) . .
N1 C12 C11 116.1(2) . .
C13 C12 C11 121.8(2) . .
C12 C13 C14 118.5(3) . .
C12 C13 H13 120.7 . .
C14 C13 H13 120.7 . .
C15 C14 C13 119.3(3) . .
C15 C14 H14 120.4 . .
C13 C14 H14 120.4 . .
C14 C15 C16 118.8(3) . .
C14 C15 H15 120.6 . .
C16 C15 H15 120.6 . .
N1 C16 C15 121.8(2) . .
N1 C16 C17 117.8(2) . .
C15 C16 C17 120.4(2) . .
N4 C17 C16 113.5(2) . .
N4 C17 H172 108.9 . .
C16 C17 H172 108.9 . .
N4 C17 H171 108.9 . .
C16 C17 H171 108.9 . .
H172 C17 H171 107.7 . .
N3 C21 C22 112.9(2) . .
N3 C21 H212 109.0 . .
C22 C21 H212 109.0 . .
N3 C21 H211 109.0 . .
C22 C21 H211 109.0 . .
H212 C21 H211 107.8 . .
N2 C22 C23 122.1(2) . .
N2 C22 C21 115.8(2) . .
C23 C22 C21 122.1(2) . .
C22 C23 C24 118.8(2) . .
C22 C23 H23 120.6 . .
C24 C23 H23 120.6 . .
C25 C24 C23 119.3(2) . .
C25 C24 H24 120.3 . .
C23 C24 H24 120.3 . .
C26 C25 C24 118.8(2) . .
C26 C25 H25 120.6 . .
C24 C25 H25 120.6 . .
N2 C26 C25 122.2(2) . .
N2 C26 C27 115.0(2) . .
C25 C26 C27 122.8(2) . .
N4 C27 C26 110.92(19) . .
N4 C27 H271 109.5 . .
C26 C27 H271 109.5 . .
N4 C27 H272 109.5 . .
C26 C27 H272 109.5 . .
H271 C27 H272 108.0 . .
C21 N3 C31 112.10(19) . .
C21 N3 C11 113.5(2) . .
C31 N3 C11 111.52(19) . .
C21 N3 Cu1 103.75(13) . .
C31 N3 Cu1 111.56(14) . .
C11 N3 Cu1 103.80(14) . .
N3 C31 C36 115.8(9) . .
N3 C31 C32 115.0(2) . .
N3 C31 H313 108.5 . .
C32 C31 H313 108.5 . .
N3 C31 H314 108.5 . .
C32 C31 H314 108.5 . .
H313 C31 H314 107.5 . .
N3 C31 H311 108.3 . .
C36 C31 H311 108.3 . .
N3 C31 H312 108.3 . .
C36 C31 H312 108.3 . .
H311 C31 H312 107.4 . .
C33 C32 C31 111.5(3) . .
C33 C32 H322 109.3 . .
C31 C32 H322 109.3 . .
C33 C32 H321 109.3 . .
C31 C32 H321 109.3 . .
H322 C32 H321 108.0 . .
O32 C33 O31 122.0(3) . .
O32 C33 C32 125.2(4) . .
O31 C33 C32 112.5(4) . .
C33 O31 C34 117.8(3) . .
O31 C34 C35 111.5(3) . .
O31 C34 H341 109.3 . .
C35 C34 H341 109.3 . .
O31 C34 H342 109.3 . .
C35 C34 H342 109.3 . .
H341 C34 H342 108.0 . .
C34 C35 H353 109.5 . .
C34 C35 H352 109.5 . .
H353 C35 H352 109.5 . .
C34 C35 H351 109.5 . .
H353 C35 H351 109.5 . .
H352 C35 H351 109.5 . .
C37 C36 C31 108.2(15) . .
C37 C36 H362 110.1 . .
C31 C36 H362 110.1 . .
C37 C36 H361 110.1 . .
C31 C36 H361 110.1 . .
H362 C36 H361 108.4 . .
O34 C37 O33 132.2(18) . .
O34 C37 C36 121.9(19) . .
O33 C37 C36 105.0(14) . .
C37 O33 C38 111.1(15) . .
O33 C38 C39 113.3(17) . .
O33 C38 H381 108.9 . .
C39 C38 H381 108.9 . .
O33 C38 H382 108.9 . .
C39 C38 H382 108.9 . .
H381 C38 H382 107.7 . .
C38 C39 H391 109.5 . .
C38 C39 H392 109.5 . .
H391 C39 H392 109.5 . .
C38 C39 H393 109.5 . .
H391 C39 H393 109.5 . .
H392 C39 H393 109.5 . .
C41 N4 C27 113.57(19) . .
C41 N4 C17 112.32(19) . .
C27 N4 C17 113.8(2) . .
C41 N4 Cu1 109.30(15) . .
C27 N4 Cu1 101.06(14) . .
C17 N4 Cu1 105.80(14) . .
N4 C41 C342 118.4(11) . .
N4 C41 C242 116.5(8) . .
N4 C41 C142 114.5(5) . .
N4 C41 H411 108.6 . .
C142 C41 H411 108.6 . .
N4 C41 H412 108.6 . .
C142 C41 H412 108.6 . .
H411 C41 H412 107.6 . .
N4 C41 H413 108.2 . .
C242 C41 H413 108.2 . .
N4 C41 H414 108.2 . .
C242 C41 H414 108.2 . .
H413 C41 H414 107.3 . .
N4 C41 H415 107.7 . .
C342 C41 H415 107.7 . .
N4 C41 H416 107.7 . .
C342 C41 H416 107.7 . .
H415 C41 H416 107.1 . .
C143 C142 C41 112.3(7) . .
C143 C142 H421 109.2 . .
C41 C142 H421 109.2 . .
C143 C142 H422 109.1 . .
C41 C142 H422 109.2 . .
H421 C142 H422 107.9 . .
O142 C143 O141 123.3(7) . .
O142 C143 C142 125.4(8) . .
O141 C143 C142 111.1(6) . .
C143 O141 C144 116.9(5) . .
O141 C144 C145 112.3(4) . .
O141 C144 H441 109.2 . .
C145 C144 H441 109.2 . .
O141 C144 H442 109.2 . .
C145 C144 H442 109.2 . .
H441 C144 H442 107.9 . .
C144 C145 H453 109.5 . .
C144 C145 H452 109.5 . .
H453 C145 H452 109.5 . .
C144 C145 H451 109.5 . .
H453 C145 H451 109.5 . .
H452 C145 H451 109.5 . .
C243 C242 C41 111.3(13) . .
C243 C242 H423 109.4 . .
C41 C242 H423 109.4 . .
C243 C242 H424 109.4 . .
C41 C242 H424 109.4 . .
H423 C242 H424 108.0 . .
O242 C243 O241 124.0(16) . .
O242 C243 C242 126.8(16) . .
O241 C243 C242 109.1(11) . .
C243 O241 C244 115.3(11) . .
O241 C244 C245 110.0(9) . .
O241 C244 H443 109.7 . .
C245 C244 H443 109.7 . .
O241 C244 H444 109.7 . .
C245 C244 H444 109.7 . .
H443 C244 H444 108.2 . .
C244 C245 H454 109.5 . .
C244 C245 H455 109.5 . .
H454 C245 H455 109.5 . .
C244 C245 H456 109.5 . .
H454 C245 H456 109.5 . .
H455 C245 H456 109.5 . .
C343 C342 C41 107.7(14) . .
C343 C342 H425 110.2 . .
C41 C342 H425 110.2 . .
C343 C342 H426 110.2 . .
C41 C342 H426 110.2 . .
H425 C342 H426 108.5 . .
O342 C343 O341 127.4(17) . .
O342 C343 C342 123.6(17) . .
O341 C343 C342 108.6(14) . .
C343 O341 C344 114.0(14) . .
O341 C344 C345 107.6(12) . .
O341 C344 H445 110.2 . .
C345 C344 H445 110.2 . .
O341 C344 H446 110.2 . .
C345 C344 H446 110.2 . .
H445 C344 H446 108.5 . .
C344 C345 H457 109.5 . .
C344 C345 H458 109.5 . .
H457 C345 H458 109.5 . .
C344 C345 H459 109.5 . .
H457 C345 H459 109.5 . .
H458 C345 H459 109.5 . .
N5 C51 C52 177.5(3) . .
C51 C52 H521 109.5 . .
C51 C52 H522 109.5 . .
H521 C52 H522 109.5 . .
C51 C52 H523 109.5 . .
H521 C52 H523 109.5 . .
H522 C52 H523 109.5 . .
N6 C61 C62 178.7(6) . .
C61 C62 H621 109.5 . .
C61 C62 H622 109.5 . .
H621 C62 H622 109.5 . .
C61 C62 H623 109.5 . .
H621 C62 H623 109.5 . .
H622 C62 H623 109.5 . .
F6 P1 F5 89.84(9) . .
F6 P1 F4 179.38(10) . .
F5 P1 F4 90.72(9) . .
F6 P1 F1 89.63(9) . .
F5 P1 F1 90.45(10) . .
F4 P1 F1 90.09(9) . .
F6 P1 F2 90.43(9) . .
F5 P1 F2 89.95(9) . .
F4 P1 F2 89.84(9) . .
F1 P1 F2 179.60(10) . .
F6 P1 F3 90.32(9) . .
F5 P1 F3 179.67(11) . .
F4 P1 F3 89.12(9) . .
F1 P1 F3 89.84(9) . .
F2 P1 F3 89.77(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N5 1.869(2) .
Cu1 N2 2.048(2) .
Cu1 N1 2.084(2) .
Cu1 N3 2.341(2) .
Cu1 N4 2.400(2) .
N1 C16 1.334(3) .
N1 C12 1.337(3) .
N2 C22 1.344(3) .
N2 C26 1.346(3) .
N5 C51 1.133(4) .
N6 C61 1.147(6) .
C11 N3 1.470(3) .
C11 C12 1.512(4) .
C11 H111 0.9900 .
C11 H112 0.9900 .
C12 C13 1.374(4) .
C13 C14 1.391(4) .
C13 H13 0.9500 .
C14 C15 1.375(4) .
C14 H14 0.9500 .
C15 C16 1.384(4) .
C15 H15 0.9500 .
C16 C17 1.508(3) .
C17 N4 1.466(3) .
C17 H172 0.9900 .
C17 H171 0.9900 .
C21 N3 1.467(3) .
C21 C22 1.508(3) .
C21 H212 0.9900 .
C21 H211 0.9900 .
C22 C23 1.379(4) .
C23 C24 1.384(4) .
C23 H23 0.9500 .
C24 C25 1.380(4) .
C24 H24 0.9500 .
C25 C26 1.378(4) .
C25 H25 0.9500 .
C26 C27 1.506(3) .
C27 N4 1.465(3) .
C27 H271 0.9900 .
C27 H272 0.9900 .
N3 C31 1.468(3) .
C31 C36 1.521(15) .
C31 C32 1.531(4) .
C31 H313 0.9900 .
C31 H314 0.9900 .
C31 H311 0.9900 .
C31 H312 0.9900 .
C32 C33 1.495(4) .
C32 H322 0.9900 .
C32 H321 0.9900 .
C33 O32 1.197(6) .
C33 O31 1.342(5) .
O31 C34 1.463(4) .
C34 C35 1.500(5) .
C34 H341 0.9900 .
C34 H342 0.9900 .
C35 H353 0.9800 .
C35 H352 0.9800 .
C35 H351 0.9800 .
C36 C37 1.513(15) .
C36 H362 0.9900 .
C36 H361 0.9900 .
C37 O34 1.226(15) .
C37 O33 1.366(14) .
O33 C38 1.450(15) .
C38 C39 1.523(9) .
C38 H381 0.9900 .
C38 H382 0.9900 .
C39 H391 0.9800 .
C39 H392 0.9800 .
C39 H393 0.9800 .
N4 C41 1.461(3) .
C41 C342 1.520(14) .
C41 C242 1.520(13) .
C41 C142 1.530(8) .
C41 H411 0.9900 .
C41 H412 0.9900 .
C41 H413 0.9900 .
C41 H414 0.9900 .
C41 H415 0.9900 .
C41 H416 0.9900 .
C142 C143 1.501(8) .
C142 H421 0.9900 .
C142 H422 0.9900 .
C143 O142 1.208(7) .
C143 O141 1.341(6) .
O141 C144 1.445(6) .
C144 C145 1.507(5) .
C144 H441 0.9900 .
C144 H442 0.9900 .
C145 H453 0.9800 .
C145 H452 0.9800 .
C145 H451 0.9800 .
C242 C243 1.501(13) .
C242 H423 0.9900 .
C242 H424 0.9900 .
C243 O242 1.205(13) .
C243 O241 1.352(12) .
O241 C244 1.454(11) .
C244 C245 1.516(8) .
C244 H443 0.9900 .
C244 H444 0.9900 .
C245 H454 0.9800 .
C245 H455 0.9800 .
C245 H456 0.9800 .
C342 C343 1.512(14) .
C342 H425 0.9900 .
C342 H426 0.9900 .
C343 O342 1.207(14) .
C343 O341 1.343(13) .
O341 C344 1.457(13) .
C344 C345 1.528(8) .
C344 H445 0.9900 .
C344 H446 0.9900 .
C345 H457 0.9800 .
C345 H458 0.9800 .
C345 H459 0.9800 .
C51 C52 1.455(4) .
C52 H521 0.9800 .
C52 H522 0.9800 .
C52 H523 0.9800 .
C61 C62 1.417(6) .
C62 H621 0.9800 .
C62 H622 0.9800 .
C62 H623 0.9800 .
P1 F6 1.5942(16) .
P1 F5 1.5957(16) .
P1 F4 1.5989(16) .
P1 F1 1.6001(16) .
P1 F2 1.6005(16) .
P1 F3 1.6015(16) .
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
C16 N1 C12 C13 -3.1(4) . . . .
Cu1 N1 C12 C13 -160.1(2) . . . .
C16 N1 C12 C11 176.0(2) . . . .
Cu1 N1 C12 C11 18.9(3) . . . .
N3 C11 C12 N1 -38.4(3) . . . .
N3 C11 C12 C13 140.6(3) . . . .
N1 C12 C13 C14 -0.1(4) . . . .
C11 C12 C13 C14 -179.0(3) . . . .
C12 C13 C14 C15 1.6(5) . . . .
C13 C14 C15 C16 0.0(5) . . . .
C12 N1 C16 C15 4.7(4) . . . .
Cu1 N1 C16 C15 161.4(2) . . . .
C12 N1 C16 C17 -175.9(2) . . . .
Cu1 N1 C16 C17 -19.2(3) . . . .
C14 C15 C16 N1 -3.2(4) . . . .
C14 C15 C16 C17 177.4(3) . . . .
N1 C16 C17 N4 30.5(3) . . . .
C15 C16 C17 N4 -150.0(3) . . . .
C26 N2 C22 C23 4.3(3) . . . .
Cu1 N2 C22 C23 153.76(19) . . . .
C26 N2 C22 C21 -175.1(2) . . . .
Cu1 N2 C22 C21 -25.7(3) . . . .
N3 C21 C22 N2 39.9(3) . . . .
N3 C21 C22 C23 -139.6(2) . . . .
N2 C22 C23 C24 -2.1(4) . . . .
C21 C22 C23 C24 177.3(2) . . . .
C22 C23 C24 C25 -1.1(4) . . . .
C23 C24 C25 C26 1.9(4) . . . .
C22 N2 C26 C25 -3.4(3) . . . .
Cu1 N2 C26 C25 -152.71(19) . . . .
C22 N2 C26 C27 175.9(2) . . . .
Cu1 N2 C26 C27 26.6(3) . . . .
C24 C25 C26 N2 0.3(4) . . . .
C24 C25 C26 C27 -178.9(2) . . . .
N2 C26 C27 N4 -48.4(3) . . . .
C25 C26 C27 N4 130.9(2) . . . .
C22 C21 N3 C31 -151.2(2) . . . .
C22 C21 N3 C11 81.3(2) . . . .
C22 C21 N3 Cu1 -30.7(2) . . . .
C12 C11 N3 C21 -77.4(3) . . . .
C12 C11 N3 C31 154.8(2) . . . .
C12 C11 N3 Cu1 34.5(2) . . . .
C21 N3 C31 C36 -71(3) . . . .
C11 N3 C31 C36 57(3) . . . .
Cu1 N3 C31 C36 173(3) . . . .
C21 N3 C31 C32 -64.6(5) . . . .
C11 N3 C31 C32 64.0(5) . . . .
Cu1 N3 C31 C32 179.5(4) . . . .
N3 C31 C32 C33 179.9(4) . . . .
C31 C32 C33 O32 -38.5(8) . . . .
C31 C32 C33 O31 135.4(5) . . . .
O32 C33 O31 C34 -5.1(6) . . . .
C32 C33 O31 C34 -179.2(4) . . . .
C33 O31 C34 C35 -87.1(4) . . . .
N3 C31 C36 C37 -176(3) . . . .
C31 C36 C37 O34 25(7) . . . .
C31 C36 C37 O33 -164(4) . . . .
O34 C37 O33 C38 -17(7) . . . .
C36 C37 O33 C38 174(4) . . . .
C37 O33 C38 C39 139(3) . . . .
C26 C27 N4 C41 157.1(2) . . . .
C26 C27 N4 C17 -72.7(3) . . . .
C26 C27 N4 Cu1 40.2(2) . . . .
C16 C17 N4 C41 -143.3(2) . . . .
C16 C17 N4 C27 85.9(3) . . . .
C16 C17 N4 Cu1 -24.2(2) . . . .
C27 N4 C41 C342 69(7) . . . .
C17 N4 C41 C342 -62(7) . . . .
Cu1 N4 C41 C342 -179(7) . . . .
C27 N4 C41 C242 66(3) . . . .
C17 N4 C41 C242 -65(3) . . . .
Cu1 N4 C41 C242 178(3) . . . .
C27 N4 C41 C142 72.4(11) . . . .
C17 N4 C41 C142 -58.5(11) . . . .
Cu1 N4 C41 C142 -175.6(11) . . . .
N4 C41 C142 C143 166.9(10) . . . .
C41 C142 C143 O142 9(2) . . . .
C41 C142 C143 O141 -165.8(13) . . . .
O142 C143 O141 C144 -3.3(11) . . . .
C142 C143 O141 C144 171.9(11) . . . .
C143 O141 C144 C145 82.4(6) . . . .
N4 C41 C242 C243 178(3) . . . .
C41 C242 C243 O242 -1(7) . . . .
C41 C242 C243 O241 177(4) . . . .
O242 C243 O241 C244 -1(4) . . . .
C242 C243 O241 C244 -180(3) . . . .
C243 O241 C244 C245 -90.9(17) . . . .
N4 C41 C342 C343 174(5) . . . .
C41 C342 C343 O342 6(13) . . . .
C41 C342 C343 O341 179(7) . . . .
O342 C343 O341 C344 -14(7) . . . .
C342 C343 O341 C344 174(7) . . . .
C343 O341 C344 C345 -180(3) . . . .
