#------------------------------------------------------------------------------
#$Date: 2011-09-10 06:16:28 +0300 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2006464.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2006464
loop_
_publ_author_name
'Bohnen, F. M.'
'Goddard, R.'
'Minidis, A. B. E.'
'Alexakis, A.'
'Pfaltz, A.'
_publ_section_title
;
 A Copper(II) Complex of a New Chiral Tridentate Imidazoline Ligand
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1236
_journal_page_last               1238
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Cu Cl (C39 H41 N5)] P F6, 0.5C H4 O'
_chemical_formula_moiety
'Cu Cl (C39 H41 N5) 1+, (C H4 O)0.5, (P F6) 1-'
_chemical_formula_structural     'Cu Cl (C39 H41 N5) (C H4 O)0.5 (P F6)'
_chemical_formula_sum            'C39.5 H43 Cl Cu F6 N5 O0.5 P'
_chemical_formula_weight         839.75
_chemical_name_systematic
;
{2,6-bis[(4R,5R)-1,3-dimethyl-4,5-diphenylimidazolidin-
2-yl]pyridine-N^1^,N,N^1^'}chloro-copper(II) hexafluorophosphate methanol
solvate
;
_chemical_temperature_decomposition 449
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.636(2)
_cell_length_b                   15.185(3)
_cell_length_c                   17.928(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      20.25
_cell_measurement_theta_min      9.00
_cell_volume                     3984.5(11)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf-Nonius, 1995)'
_computing_data_reduction
'DATAP (Coppens, Leiserowitz & Rabinovich, 1965)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1577
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4490
_diffrn_reflns_theta_full        26.31
_diffrn_reflns_theta_max         26.31
_diffrn_reflns_theta_min         2.24
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_time  30
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.720
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'Deep blue'
_exptl_crystal_density_diffrn    1.40
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Rectangular prism'
_exptl_crystal_F_000             1736
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.475
_refine_diff_density_min         -0.622
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.01(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    'H atoms: see below'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     500
_refine_ls_number_reflns         4490
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.196
_refine_ls_R_factor_obs          0.059
_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/[\s^2^(Fo^2^)+(0.0772P)^2^+1.9156P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.139
_refine_ls_wR_factor_ref         0.179
_reflns_number_observed          2291
_reflns_number_total             4490
_reflns_threshold_expression     I>2\s(I)
_[local]_cod_data_source_file    cf1153.cif
_[local]_cod_data_source_block   I
_[local]_cod_cif_authors_sg_H-M  'P21 21 21'
_[local]_cod_chemical_formula_sum_orig 'C39.50 H43 Cl Cu F6 N5 O0.50 P'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_temperature_decomposition' since the value had been '449
decomp.'. The value '449 decomp.' was changed to '449'.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3984.4(10)
_cod_database_code               2006464
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
Cu 0.23993(8) 0.88528(7) 0.78602(6) 0.0395(3) Uani d . 1 Cu
P -0.2565(2) 0.8491(3) 0.62719(19) 0.0811(10) Uani d . 1 P
Cl 0.23888(18) 0.9045(2) 0.90612(12) 0.0616(8) Uani d . 1 Cl
C1 0.1598(6) 0.8741(7) 0.6434(6) 0.043(3) Uani d . 1 C
C2 0.1575(8) 0.8743(7) 0.5665(6) 0.053(3) Uani d . 1 C
H2 0.1029 0.8657 0.5409 0.064 Uiso calc R 1 H
C3 0.2398(8) 0.8877(7) 0.5277(5) 0.064(3) Uani d . 1 C
H3 0.2401 0.8876 0.4758 0.077 Uiso calc R 1 H
C4 0.3187(7) 0.9007(7) 0.5657(6) 0.052(3) Uani d . 1 C
H4 0.3729 0.9134 0.5408 0.063 Uiso calc R 1 H
C5 0.3161(6) 0.8945(7) 0.6429(6) 0.043(2) Uani d . 1 C
C6 0.0805(6) 0.8659(6) 0.6960(5) 0.036(2) Uani d . 1 C
H6 0.0300 0.8326 0.6738 0.044 Uiso calc R 1 H
C7 -0.0057(6) 0.9358(6) 0.7866(5) 0.042(2) Uani d . 1 C
H7 -0.0669 0.9184 0.7699 0.050 Uiso calc R 1 H
C8 0.0404(6) 0.8564(6) 0.8243(5) 0.042(3) Uani d . 1 C
H8 0.0729 0.8777 0.8685 0.050 Uiso calc R 1 H
C9 0.3976(6) 0.8941(7) 0.6936(5) 0.041(2) Uani d . 1 C
H9 0.4505 0.9232 0.6709 0.049 Uiso calc R 1 H
C10 0.4815(6) 0.8124(6) 0.7788(5) 0.040(2) Uani d . 1 C
H10 0.5424 0.8272 0.7598 0.048 Uiso calc R 1 H
C11 0.4435(6) 0.8922(7) 0.8219(5) 0.043(2) Uani d . 1 C
H1 0.4099 0.8700 0.8652 0.052 Uiso calc R 1 H
C12 0.1283(7) 0.7307(6) 0.7624(5) 0.049(3) Uani d . 1 C
H12A 0.1387 0.7072 0.8113 0.074 Uiso calc R 1 H
H12B 0.1812 0.7208 0.7319 0.074 Uiso calc R 1 H
H12C 0.0764 0.7021 0.7403 0.074 Uiso calc R 1 H
C13 0.0037(7) 1.0034(6) 0.6644(5) 0.054(3) Uani d . 1 C
H13A -0.0092 1.0614 0.6829 0.081 Uiso calc R 1 H
H13B -0.0526 0.9744 0.6520 0.081 Uiso calc R 1 H
H13C 0.0412 1.0077 0.6207 0.081 Uiso calc R 1 H
C14 0.3690(7) 1.0299(6) 0.7649(5) 0.050(3) Uani d . 1 C
H14A 0.3556 1.0522 0.8138 0.075 Uiso calc R 1 H
H14B 0.3218 1.0476 0.7310 0.075 Uiso calc R 1 H
H14C 0.4266 1.0530 0.7484 0.075 Uiso calc R 1 H
C15 0.4571(8) 0.7502(7) 0.6545(7) 0.069(3) Uani d . 1 C
H15A 0.4633 0.6902 0.6707 0.103 Uiso calc R 1 H
H15B 0.5161 0.7731 0.6415 0.103 Uiso calc R 1 H
H15C 0.4177 0.7524 0.6117 0.103 Uiso calc R 1 H
C16 -0.0140(7) 1.0128(7) 0.8374(6) 0.047(3) Uani d . 1 C
C17 0.0554(8) 1.0741(7) 0.8454(6) 0.061(3) Uani d . 1 C
H17 0.1071 1.0690 0.8156 0.073 Uiso calc R 1 H
C18 0.0509(11) 1.1419(8) 0.8954(7) 0.083(4) Uani d . 1 C
H18 0.0981 1.1826 0.8989 0.099 Uiso calc R 1 H
C19 -0.0262(14) 1.1487(10) 0.9411(8) 0.103(6) Uani d . 1 C
H19 -0.0311 1.1942 0.9756 0.123 Uiso calc R 1 H
C20 -0.0953(12) 1.0865(13) 0.9342(8) 0.110(6) Uani d . 1 C
H20 -0.1463 1.0903 0.9651 0.132 Uiso calc R 1 H
C21 -0.0899(8) 1.0197(8) 0.8830(7) 0.073(4) Uani d . 1 C
H21 -0.1373 0.9791 0.8788 0.088 Uiso calc R 1 H
C22 -0.0288(6) 0.7865(6) 0.8497(6) 0.043(2) Uani d . 1 C
C23 -0.0266(8) 0.7577(7) 0.9226(5) 0.060(3) Uani d . 1 C
H23 0.0197 0.7768 0.9542 0.072 Uiso calc R 1 H
C24 -0.0935(10) 0.6996(8) 0.9496(7) 0.076(4) Uani d . 1 C
H24 -0.0921 0.6828 0.9995 0.091 Uiso calc R 1 H
C25 -0.1603(9) 0.6676(9) 0.9046(9) 0.083(4) Uani d . 1 C
H25 -0.2033 0.6277 0.9222 0.099 Uiso calc R 1 H
C26 -0.1619(7) 0.6964(8) 0.8319(7) 0.068(4) Uani d . 1 C
H26 -0.2077 0.6762 0.8002 0.081 Uiso calc R 1 H
C27 -0.0980(6) 0.7539(7) 0.8046(6) 0.056(3) Uani d . 1 C
H27 -0.1011 0.7715 0.7550 0.067 Uiso calc R 1 H
C28 0.5166(6) 0.9562(6) 0.8500(6) 0.047(2) Uani d . 1 C
C29 0.5910(7) 0.9791(7) 0.8075(6) 0.053(3) Uani d . 1 C
H29 0.5970 0.9579 0.7591 0.063 Uiso calc R 1 H
C30 0.6566(7) 1.0339(7) 0.8374(7) 0.063(3) Uani d . 1 C
H30 0.7065 1.0497 0.8082 0.075 Uiso calc R 1 H
C31 0.6505(8) 1.0649(8) 0.9071(8) 0.069(4) Uani d . 1 C
H31 0.6959 1.1011 0.9265 0.083 Uiso calc R 1 H
C32 0.5746(9) 1.0419(8) 0.9502(7) 0.072(4) Uani d . 1 C
H32 0.5691 1.0631 0.9986 0.086 Uiso calc R 1 H
C33 0.5078(8) 0.9880(7) 0.9212(6) 0.054(3) Uani d . 1 C
H33 0.4571 0.9732 0.9498 0.064 Uiso calc R 1 H
C34 0.4887(7) 0.7319(6) 0.8275(6) 0.048(3) Uani d . 1 C
C35 0.5696(7) 0.7116(7) 0.8639(6) 0.061(3) Uani d . 1 C
H35 0.6205 0.7470 0.8559 0.073 Uiso calc R 1 H
C36 0.5769(10) 0.6420(9) 0.9104(7) 0.077(4) Uani d . 1 C
H36 0.6317 0.6303 0.9347 0.092 Uiso calc R 1 H
C37 0.5021(11) 0.5886(8) 0.9216(7) 0.082(4) Uani d . 1 C
H37 0.5059 0.5425 0.9555 0.098 Uiso calc R 1 H
C38 0.4220(9) 0.6023(8) 0.8835(7) 0.077(4) Uani d . 1 C
H38 0.3733 0.5634 0.8892 0.092 Uiso calc R 1 H
C39 0.4139(8) 0.6757(7) 0.8357(6) 0.064(3) Uani d . 1 C
H39 0.3598 0.6865 0.8102 0.077 Uiso calc R 1 H
N1 0.2399(5) 0.8843(5) 0.6785(4) 0.041(2) Uani d . 1 N
N2 0.0512(5) 0.9535(5) 0.7210(4) 0.039(2) Uani d . 1 N
N3 0.1105(5) 0.8273(5) 0.7679(4) 0.036(2) Uani d . 1 N
N4 0.3738(5) 0.9332(5) 0.7675(4) 0.040(2) Uani d . 1 N
N5 0.4178(5) 0.8031(5) 0.7146(5) 0.043(2) Uani d . 1 N
F1 -0.1507(5) 0.8322(6) 0.6287(6) 0.126(3) Uani d . 1 F
F2 -0.2672(9) 0.7989(5) 0.5541(5) 0.162(5) Uani d . 1 F
F3 -0.2402(6) 0.9346(5) 0.5788(4) 0.116(3) Uani d . 1 F
F4 -0.2406(7) 0.8989(10) 0.6992(5) 0.209(7) Uani d . 1 F
F5 -0.2704(8) 0.7636(8) 0.6694(7) 0.215(7) Uani d . 1 F
F6 -0.3588(5) 0.8773(7) 0.6294(5) 0.119(3) Uani d . 1 F
O 0.1838(11) 0.6225(14) 0.9273(13) 0.109(8) Uani d P 0.50 O
H0 0.2038 0.6482 0.8923 0.164 Uiso d P 0.50 H
C40 0.2095(14) 0.6549(17) 0.9864(14) 0.060(6) Uani d P 0.50 C
H40A 0.2651 0.6306 1.0016 0.090 Uiso d P 0.50 H
H40B 0.1634 0.6501 1.0234 0.090 Uiso d P 0.50 H
H40C 0.2187 0.7187 0.9762 0.090 Uiso d P 0.50 H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Cu 0.0374(6) 0.0497(6) 0.0313(5) -0.0060(6) 0.0006(6) 0.0013(5)
P 0.052(2) 0.117(3) 0.075(2) 0.001(2) 0.0003(19) 0.019(2)
Cl 0.0434(16) 0.107(2) 0.0344(11) -0.0021(18) 0.0001(12) -0.0066(13)
C1 0.042(5) 0.050(7) 0.036(6) 0.000(5) -0.002(4) -0.003(5)
C2 0.077(8) 0.054(8) 0.030(6) 0.001(6) -0.017(5) -0.002(5)
C3 0.075(8) 0.088(8) 0.029(4) -0.021(9) 0.004(6) -0.016(5)
C4 0.066(7) 0.052(7) 0.039(6) -0.014(6) 0.009(5) 0.001(6)
C5 0.044(6) 0.049(6) 0.035(6) -0.004(5) 0.009(4) 0.011(5)
C6 0.034(5) 0.045(7) 0.030(6) -0.005(4) -0.004(4) 0.006(4)
C7 0.039(5) 0.038(5) 0.049(6) -0.012(4) 0.007(5) 0.002(5)
C8 0.036(5) 0.051(6) 0.039(6) -0.004(5) 0.004(4) 0.004(5)
C9 0.044(5) 0.038(6) 0.039(6) -0.009(5) 0.009(4) 0.010(5)
C10 0.035(5) 0.042(5) 0.045(6) -0.005(4) 0.009(5) -0.005(5)
C11 0.036(5) 0.055(6) 0.040(6) -0.012(6) -0.002(4) 0.008(5)
C12 0.048(6) 0.046(6) 0.054(6) -0.014(5) 0.002(5) 0.005(5)
C13 0.063(7) 0.047(6) 0.052(7) 0.002(6) 0.005(6) 0.015(5)
C14 0.052(6) 0.045(6) 0.053(6) -0.005(5) 0.002(5) -0.006(5)
C15 0.088(9) 0.053(7) 0.065(7) -0.012(7) 0.019(8) -0.020(7)
C16 0.039(6) 0.061(7) 0.042(6) 0.016(5) 0.003(5) -0.002(6)
C17 0.073(8) 0.050(6) 0.058(7) -0.003(6) -0.007(7) 0.002(6)
C18 0.126(12) 0.059(8) 0.063(8) -0.003(8) -0.028(8) -0.011(7)
C19 0.152(17) 0.082(11) 0.074(11) 0.047(12) -0.049(11) -0.022(9)
C20 0.113(14) 0.155(18) 0.062(10) 0.067(13) 0.008(9) -0.023(11)
C21 0.057(8) 0.082(9) 0.082(9) 0.023(7) 0.009(7) -0.003(8)
C22 0.042(6) 0.043(6) 0.044(6) -0.006(5) -0.001(5) 0.004(5)
C23 0.069(8) 0.071(8) 0.040(6) 0.009(7) 0.003(6) 0.008(6)
C24 0.115(12) 0.056(8) 0.057(8) 0.004(8) 0.048(8) 0.013(7)
C25 0.071(9) 0.066(9) 0.111(12) -0.004(8) 0.033(9) 0.020(9)
C26 0.038(6) 0.077(9) 0.089(10) -0.020(6) 0.005(6) 0.008(7)
C27 0.038(6) 0.078(8) 0.052(6) -0.017(6) 0.002(5) 0.013(6)
C28 0.036(5) 0.045(6) 0.059(7) -0.001(5) 0.001(6) 0.001(6)
C29 0.040(6) 0.054(7) 0.065(7) -0.003(5) 0.000(5) -0.004(6)
C30 0.041(6) 0.069(8) 0.078(9) -0.010(6) -0.006(6) -0.004(7)
C31 0.062(8) 0.051(7) 0.095(11) -0.007(6) -0.035(8) 0.003(8)
C32 0.093(10) 0.076(9) 0.046(7) 0.001(8) -0.017(7) -0.008(7)
C33 0.058(7) 0.053(7) 0.049(7) 0.001(6) 0.002(6) -0.008(6)
C34 0.041(6) 0.035(6) 0.067(8) -0.009(5) 0.009(5) -0.014(5)
C35 0.055(7) 0.053(7) 0.075(8) 0.002(6) -0.003(6) -0.013(7)
C36 0.093(10) 0.075(9) 0.062(8) 0.036(8) 0.013(7) 0.017(7)
C37 0.133(13) 0.048(8) 0.064(8) 0.038(9) 0.034(9) 0.015(6)
C38 0.077(9) 0.053(8) 0.100(10) -0.004(7) 0.021(8) 0.014(8)
C39 0.064(7) 0.053(7) 0.076(8) 0.008(6) 0.005(6) -0.002(6)
N1 0.032(4) 0.060(5) 0.031(3) -0.011(5) -0.001(3) 0.004(4)
N2 0.044(4) 0.038(4) 0.034(4) 0.002(4) -0.001(4) 0.010(4)
N3 0.036(4) 0.038(4) 0.035(4) 0.000(3) 0.004(3) 0.005(4)
N4 0.040(4) 0.044(5) 0.035(4) -0.005(4) -0.001(4) -0.006(4)
N5 0.042(4) 0.040(4) 0.046(5) -0.005(4) -0.003(4) -0.002(5)
F1 0.067(5) 0.138(7) 0.173(9) 0.027(5) -0.018(5) 0.013(7)
F2 0.278(14) 0.087(6) 0.121(7) 0.041(8) -0.077(9) -0.037(5)
F3 0.103(6) 0.109(6) 0.135(7) 0.022(6) 0.025(6) 0.035(5)
F4 0.123(8) 0.40(2) 0.105(6) 0.066(13) -0.058(7) -0.104(10)
F5 0.190(11) 0.214(11) 0.242(13) -0.121(10) -0.115(10) 0.160(11)
F6 0.066(5) 0.171(8) 0.121(7) -0.006(6) -0.005(4) 0.031(7)
O 0.054(11) 0.125(18) 0.15(2) 0.021(12) -0.016(11) 0.064(17)
C40 0.032(11) 0.083(17) 0.064(15) 0.004(11) -0.002(11) 0.000(14)
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'
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'
F F 0.0171 0.0103 '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'
Cl Cl 0.1484 0.1585 '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_publ_flag
N1 Cu N3 80.9(3) y
N1 Cu N4 81.2(3) y
N3 Cu N4 161.6(3) y
N1 Cu Cl 172.7(3) y
N3 Cu Cl 101.7(2) y
N4 Cu Cl 96.6(2) y
F4 P F5 91.3(8) n
F4 P F2 177.0(7) n
F5 P F2 89.3(7) n
F4 P F6 89.3(6) n
F5 P F6 95.4(6) n
F2 P F6 93.5(6) n
F4 P F1 85.1(6) n
F5 P F1 89.1(6) n
F2 P F1 92.0(6) n
F6 P F1 172.9(6) n
F4 P F3 91.9(7) n
F5 P F3 176.4(7) n
F2 P F3 87.4(5) n
F6 P F3 86.2(5) n
F1 P F3 89.6(5) n
N1 C1 C2 119.5(9) n
N1 C1 C6 113.0(8) n
C2 C1 C6 127.5(9) n
C1 C2 C3 118.2(9) n
C4 C3 C2 120.2(8) n
C3 C4 C5 117.9(9) n
N1 C5 C4 121.6(9) n
N1 C5 C9 112.7(8) n
C4 C5 C9 125.7(9) n
N2 C6 N3 100.3(7) n
N2 C6 C1 110.1(8) n
N3 C6 C1 110.5(7) n
N2 C7 C16 113.2(7) n
N2 C7 C8 104.3(7) n
C16 C7 C8 112.5(8) n
N3 C8 C22 116.5(8) n
N3 C8 C7 103.5(7) n
C22 C8 C7 112.5(7) n
N5 C9 N4 101.3(7) n
N5 C9 C5 108.7(8) n
N4 C9 C5 110.5(8) n
N5 C10 C34 114.5(7) n
N5 C10 C11 103.7(7) n
C34 C10 C11 112.0(8) n
C28 C11 C10 114.4(7) n
C28 C11 N4 114.5(8) n
C10 C11 N4 103.9(7) n
C21 C16 C17 118.5(11) n
C21 C16 C7 119.1(10) n
C17 C16 C7 122.2(9) n
C18 C17 C16 122.6(12) n
C17 C18 C19 118.7(14) n
C20 C19 C18 119.0(14) n
C21 C20 C19 121.4(15) n
C20 C21 C16 119.9(14) n
C23 C22 C27 117.1(9) n
C23 C22 C8 119.1(9) n
C27 C22 C8 123.7(9) n
C22 C23 C24 120.7(11) n
C25 C24 C23 121.4(12) n
C24 C25 C26 117.6(12) n
C27 C26 C25 121.9(12) n
C26 C27 C22 121.2(10) n
C33 C28 C29 120.1(10) n
C33 C28 C11 117.7(9) n
C29 C28 C11 122.1(10) n
C28 C29 C30 119.4(11) n
C31 C30 C29 121.9(12) n
C30 C31 C32 118.7(11) n
C33 C32 C31 120.4(11) n
C28 C33 C32 119.6(10) n
C35 C34 C39 119.0(10) n
C35 C34 C10 120.8(9) n
C39 C34 C10 120.2(9) n
C36 C35 C34 122.1(11) n
C35 C36 C37 119.2(12) n
C38 C37 C36 121.2(11) n
C37 C38 C39 119.5(12) n
C34 C39 C38 118.8(11) n
C5 N1 C1 122.4(7) n
C5 N1 Cu 119.5(6) n
C1 N1 Cu 118.1(6) n
C13 N2 C7 112.7(7) n
C13 N2 C6 113.7(7) n
C7 N2 C6 104.2(6) n
C6 N3 C12 112.5(7) n
C6 N3 C8 105.5(6) n
C12 N3 C8 116.8(7) n
C6 N3 Cu 103.6(5) n
C12 N3 Cu 105.2(5) n
C8 N3 Cu 112.7(6) n
C14 N4 C9 112.4(8) n
C14 N4 C11 117.0(7) n
C9 N4 C11 104.2(7) n
C14 N4 Cu 107.7(6) n
C9 N4 Cu 102.6(5) n
C11 N4 Cu 112.0(5) n
C9 N5 C15 114.1(8) n
C9 N5 C10 103.6(7) n
C15 N5 C10 112.1(8) n
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cu N1 1.927(6) y
Cu N3 2.114(7) y
Cu N4 2.116(7) y
Cu Cl 2.173(2) y
P F4 1.515(10) n
P F5 1.516(9) n
P F2 1.524(8) n
P F6 1.558(8) n
P F1 1.570(8) n
P F3 1.581(8) n
C1 N1 1.339(11) n
C1 C2 1.380(13) n
C1 C6 1.500(12) n
C2 C3 1.406(14) n
C3 C4 1.355(13) n
C4 C5 1.388(13) n
C5 N1 1.295(10) n
C5 C9 1.501(13) n
C6 N2 1.467(11) n
C6 N3 1.483(10) n
C7 N2 1.465(10) n
C7 C16 1.488(13) n
C7 C8 1.538(12) n
C8 N3 1.507(11) n
C8 C22 1.535(12) n
C9 N5 1.462(12) n
C9 N4 1.493(11) n
C10 N5 1.488(11) n
C10 C34 1.506(13) n
C10 C11 1.540(12) n
C11 C28 1.531(13) n
C11 N4 1.542(11) n
C12 N3 1.493(11) n
C13 N2 1.445(11) n
C14 N4 1.471(11) n
C15 N5 1.463(12) n
C16 C21 1.383(14) n
C16 C17 1.385(14) n
C17 C18 1.366(15) n
C18 C19 1.40(2) n
C19 C20 1.39(2) n
C20 C21 1.371(17) n
C22 C23 1.378(13) n
C22 C27 1.388(13) n
C23 C24 1.404(15) n
C24 C25 1.357(18) n
C25 C26 1.375(17) n
C26 C27 1.370(13) n
C28 C33 1.371(14) n
C28 C29 1.373(13) n
C29 C30 1.378(13) n
C30 C31 1.339(16) n
C31 C32 1.398(16) n
C32 C33 1.376(15) n
C34 C35 1.387(14) n
C34 C39 1.395(14) n
C35 C36 1.351(15) n
C36 C37 1.376(17) n
C37 C38 1.372(17) n
C38 C39 1.411(15) n
O C40 1.23(3) n