#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/31/4313175.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_4313175
loop_
_publ_author_name
'Masahito Kodera'
'Yuuji Kajita'
'Yoshimitsu Tachi'
'Koji Kano'
_publ_section_title
;
 Structural Modulation of Cu(I) and Cu(II) Complexes of Sterically
 Hindered Tripyridine Ligands by the Bridgehead Alkyl Groups
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1193
_journal_page_last               1203
_journal_paper_doi               10.1021/ic026008m
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C21 H22 Cu F6 N4 P'
_chemical_formula_weight         538.94
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 94.92(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.889(4)
_cell_length_b                   14.102(3)
_cell_length_c                   8.656(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      14.6
_cell_measurement_theta_min      10.1
_cell_volume                     2297.2(11)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction
'teXsan for Windows version 1.06 (MSC, 1997-1999)'
_computing_publication_material
'teXsan for Windows version 1.06 (MSC, 1997-1999)'
_computing_structure_refinement
'teXsan for Windows version 1.06 (MSC, 1997-1999)'
_computing_structure_solution
;
SHELX97 (Sheldrick, 1997)
;
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device       'Rigaku AFC7R'
_diffrn_measurement_method       ω-2θ
_diffrn_orient_matrix_UB_11      0.00505
_diffrn_orient_matrix_UB_12      0.06851
_diffrn_orient_matrix_UB_13      0.02868
_diffrn_orient_matrix_UB_21      0.05180
_diffrn_orient_matrix_UB_22      -0.00294
_diffrn_orient_matrix_UB_23      -0.01557
_diffrn_orient_matrix_UB_31      -0.01070
_diffrn_orient_matrix_UB_32      0.01807
_diffrn_orient_matrix_UB_33      -0.11126
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.06520
_diffrn_reflns_av_sigmaI/netI    0.192
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2923
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.89
_diffrn_standards_decay_%        -0.87
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.085
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.015
_exptl_absorpt_correction_type
;
\y scans (North,Phillips & Matthews, 1968)
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1096.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.36
_refine_diff_density_min         -0.29
_refine_ls_extinction_coef       0.0000001(1)
_refine_ls_extinction_expression 'equ(3) Acta Cryst.(1968) A24, p213.'
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_all   1.708
_refine_ls_goodness_of_fit_ref   1.710
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     196
_refine_ls_number_reflns         1066
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0460
_refine_ls_shift/su_max          0.1200
_refine_ls_shift/su_mean         0.0122
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     unit
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0480
_refine_ls_wR_factor_ref         0.0480
_reflns_number_gt                1066
_reflns_number_total             2746
_reflns_threshold_expression     I>2.00σ(I)
_cod_data_source_file            ic026008m_1.cif
_cod_data_source_block           '_master_file_afc7*.xtl____'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        2297(1)
_cod_original_sg_symbol_H-M      'C 2/m '
_cod_original_formula_sum        'C21 H22 Cu F6 N4 P '
_cod_database_code               4313175
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +z'
'   +x,   -y,   +z'
'   -x,   -y,   -z'
'   -x,   +y,   -z'
'1/2+x,1/2+y,   +z'
'1/2+x,1/2-y,   +z'
'1/2-x,1/2-y,   -z'
'1/2-x,1/2+y,   -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_occupancy
_atom_site_refinement_flags
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
Cu(1) 0.16576(5) 0.0000 0.9230(1) 0.0460(3) 1.000 ST Uani d ?
P(1) 0.5000 0.2259(2) 0.5000 0.0644(8) 0.500 ST Uani d ?
F(1) 0.4841(7) 0.175(1) 0.335(1) 0.124(5) 0.500 S Uani d ?
F(2) 0.5326(6) 0.1320(8) 0.570(2) 0.104(4) 0.500 S Uani d ?
F(3) 0.5340(9) 0.316(1) 0.578(2) 0.126(6) 0.500 S Uani d ?
F(4) 0.515(1) 0.277(1) 0.657(2) 0.144(8) 0.500 S Uani d ?
F(5) 0.4283(9) 0.252(2) 0.549(3) 0.168(8) 0.500 S Uani d ?
F(6) 0.4215(9) 0.198(1) 0.539(2) 0.108(5) 0.500 S Uani d ?
N(1) 0.2611(3) 0.0000 0.8177(7) 0.040(2) 1.000 ST Uani d ?
N(2) 0.2033(2) 0.1061(3) 1.0763(4) 0.041(1) 1.000 . Uani d ?
N(3) 0.0733(3) 0.0000 0.8225(8) 0.057(2) 1.000 ST Uani d ?
C(1) 0.2039(5) 0.0000 0.555(1) 0.066(3) 1.000 ST Uani d ?
C(2) 0.2700(4) 0.0000 0.6652(8) 0.045(2) 1.000 ST Uani d ?
C(3) 0.3367(5) 0.0000 0.612(1) 0.063(3) 1.000 ST Uani d ?
C(4) 0.3954(5) 0.0000 0.717(1) 0.063(3) 1.000 ST Uani d ?
C(5) 0.3871(4) 0.0000 0.873(1) 0.057(3) 1.000 ST Uani d ?
C(6) 0.3179(4) 0.0000 0.9216(9) 0.041(2) 1.000 ST Uani d ?
C(7) 0.0958(3) 0.2045(4) 1.0412(7) 0.066(2) 1.000 . Uani d ?
C(8) 0.1695(3) 0.1863(4) 1.1150(6) 0.048(2) 1.000 . Uani d ?
C(9) 0.2029(3) 0.2503(4) 1.2193(7) 0.064(2) 1.000 . Uani d ?
C(10) 0.2701(4) 0.2318(5) 1.2831(7) 0.066(2) 1.000 . Uani d ?
C(11) 0.3048(3) 0.1525(4) 1.2414(6) 0.054(2) 1.000 . Uani d ?
C(12) 0.2699(3) 0.0900(4) 1.1392(6) 0.042(1) 1.000 . Uani d ?
C(13) 0.3064(4) 0.0000 1.0924(9) 0.048(2) 1.000 ST Uani d ?
C(14) 0.0182(5) 0.0000 0.764(1) 0.057(3) 1.000 ST Uani d ?
C(15) -0.0541(5) 0.0000 0.689(1) 0.075(3) 1.000 ST Uani d ?
H(1) 0.1642 0.0000 0.6150 0.079 1.000 S Uiso d ?
H(2) 0.2042 0.0544 0.4921 0.079 1.000 . Uiso c ?
H(3) 0.3423 0.0000 0.5035 0.074 1.000 S Uiso d ?
H(4) 0.4418 0.0000 0.6820 0.078 1.000 S Uiso d ?
H(5) 0.4271 0.0000 0.9471 0.068 1.000 S Uiso d ?
H(6) 0.0643 0.2137 1.1190 0.079 1.000 . Uiso c ?
H(7) 0.0808 0.1520 0.9783 0.079 1.000 . Uiso c ?
H(8) 0.0965 0.2600 0.9783 0.079 1.000 . Uiso c ?
H(9) 0.1792 0.3067 1.2463 0.076 1.000 . Uiso c ?
H(10) 0.2928 0.2736 1.3567 0.080 1.000 . Uiso c ?
H(11) 0.3523 0.1403 1.2831 0.064 1.000 . Uiso c ?
H(12) 0.3637 0.0000 1.1354 0.046 1.000 S Uiso d ?
H(13) -0.0869 0.0000 0.7364 0.046 1.000 S Uiso d ?
H(14) -0.0544 0.0595 0.6264 0.046 1.000 . Uiso c ?
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0 84 0.002 0.002
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
H 0 88 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
N 0 16 0.004 0.003
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
Cu 0 4 0.263 1.266
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
P 0 4 0.090 0.095
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
F 0 24 0.014 0.010
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
2 2 -2
0 2 -1
1 3 -1
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N(1) Cu(1) N(2) 91.1(2) . . . ?
N(1) Cu(1) N(2) 91.1(2) . . . ?
N(1) Cu(1) N(3) 126.8(3) . . . ?
N(2) Cu(1) N(2) 91.8(3) . . . ?
N(2) Cu(1) N(3) 123.1(2) . . . ?
N(2) Cu(1) N(3) 123.1(2) 2 2 2 ?
F(1) P(1) F(1) 126(2) . . . ?
F(1) P(1) F(2) 90(1) . . . ?
F(1) P(1) F(2) 40.1(7) . . . ?
F(1) P(1) F(3) 143(2) . . . ?
F(1) P(1) F(3) 86.8(9) . . . ?
F(1) P(1) F(4) 179(2) . . . ?
F(1) P(1) F(4) 55(1) . . . ?
F(1) P(1) F(5) 105(1) . . . ?
F(1) P(1) F(5) 88(2) . . . ?
F(1) P(1) F(6) 88(1) . . . ?
F(1) P(1) F(6) 78.8(9) . . . ?
F(1) P(1) F(2) 40.1(7) 4_656 4_656 4_656 ?
F(1) P(1) F(2) 90(1) 4_656 4_656 4_656 ?
F(1) P(1) F(3) 86.8(9) 4_656 4_656 4_656 ?
F(1) P(1) F(3) 143(2) 4_656 4_656 4_656 ?
F(1) P(1) F(4) 55(1) 4_656 4_656 4_656 ?
F(1) P(1) F(4) 179(2) 4_656 4_656 4_656 ?
F(1) P(1) F(5) 88(2) 4_656 4_656 4_656 ?
F(1) P(1) F(5) 105(1) 4_656 4_656 4_656 ?
F(1) P(1) F(6) 78.8(9) 4_656 4_656 4_656 ?
F(1) P(1) F(6) 88(1) 4_656 4_656 4_656 ?
F(2) P(1) F(2) 64(1) . . . ?
F(2) P(1) F(3) 113(1) . . . ?
F(2) P(1) F(3) 177(1) . . . ?
F(2) P(1) F(4) 91(1) . . . ?
F(2) P(1) F(4) 141(1) . . . ?
F(2) P(1) F(5) 116(2) . . . ?
F(2) P(1) F(5) 89(1) . . . ?
F(2) P(1) F(6) 93(1) . . . ?
F(2) P(1) F(6) 62(1) . . . ?
F(2) P(1) F(3) 177(1) 4_656 4_656 4_656 ?
F(2) P(1) F(3) 113(1) 4_656 4_656 4_656 ?
F(2) P(1) F(4) 141(1) 4_656 4_656 4_656 ?
F(2) P(1) F(4) 91(1) 4_656 4_656 4_656 ?
F(2) P(1) F(5) 89(1) 4_656 4_656 4_656 ?
F(2) P(1) F(5) 116(2) 4_656 4_656 4_656 ?
F(2) P(1) F(6) 62(1) 4_656 4_656 4_656 ?
F(2) P(1) F(6) 93(1) 4_656 4_656 4_656 ?
F(3) P(1) F(3) 70(2) . . . ?
F(3) P(1) F(4) 36.3(8) . . . ?
F(3) P(1) F(4) 92(1) . . . ?
F(3) P(1) F(5) 91(1) . . . ?
F(3) P(1) F(5) 65(1) . . . ?
F(3) P(1) F(6) 118(1) . . . ?
F(3) P(1) F(6) 86(1) . . . ?
F(3) P(1) F(4) 92(1) 4_656 4_656 4_656 ?
F(3) P(1) F(4) 36.3(8) 4_656 4_656 4_656 ?
F(3) P(1) F(5) 65(1) 4_656 4_656 4_656 ?
F(3) P(1) F(5) 91(1) 4_656 4_656 4_656 ?
F(3) P(1) F(6) 86(1) 4_656 4_656 4_656 ?
F(3) P(1) F(6) 118(1) 4_656 4_656 4_656 ?
F(4) P(1) F(4) 124(2) . . . ?
F(4) P(1) F(5) 75(2) . . . ?
F(4) P(1) F(5) 92(2) . . . ?
F(4) P(1) F(6) 92(1) . . . ?
F(4) P(1) F(6) 101(1) . . . ?
F(4) P(1) F(5) 92(2) 4_656 4_656 4_656 ?
F(4) P(1) F(5) 75(2) 4_656 4_656 4_656 ?
F(4) P(1) F(6) 101(1) 4_656 4_656 4_656 ?
F(4) P(1) F(6) 92(1) 4_656 4_656 4_656 ?
F(5) P(1) F(5) 151(2) . . . ?
F(5) P(1) F(6) 29(1) . . . ?
F(5) P(1) F(6) 176(2) . . . ?
F(5) P(1) F(6) 176(2) 4_656 4_656 4_656 ?
F(5) P(1) F(6) 29(1) 4_656 4_656 4_656 ?
F(6) P(1) F(6) 152(2) . . . ?
P(1) F(1) F(2) 68(1) . . . ?
P(1) F(1) F(4) 61(1) . . . ?
F(2) F(1) F(4) 121(2) 4_656 4_656 4_656 ?
P(1) F(2) F(1) 72(1) . . . ?
P(1) F(2) F(2) 58.0(6) . . . ?
P(1) F(2) F(6) 60.1(8) . . . ?
F(1) F(2) F(2) 108(2) 4_656 4_656 4_656 ?
F(1) F(2) F(6) 109(2) 4_656 4_656 4_656 ?
F(2) F(2) F(6) 88(1) 4_656 4_656 4_656 ?
P(1) F(3) F(4) 71(2) . . . ?
P(1) F(3) F(5) 56(1) . . . ?
F(4) F(3) F(5) 112(3) . . . ?
P(1) F(4) F(1) 65(1) . . . ?
P(1) F(4) F(3) 73(2) . . . ?
F(1) F(4) F(3) 127(3) 4_656 4_656 4_656 ?
P(1) F(5) F(3) 59(1) . . . ?
P(1) F(5) F(6) 83(4) . . . ?
F(3) F(5) F(6) 124(4) 4_656 4_656 4_656 ?
P(1) F(6) F(2) 58(1) . . . ?
P(1) F(6) F(5) 68(3) . . . ?
F(2) F(6) F(5) 122(4) 4_656 4_656 4_656 ?
Cu(1) N(1) C(2) 127.9(6) . . . ?
Cu(1) N(1) C(6) 112.2(6) . . . ?
C(2) N(1) C(6) 119.9(8) . . . ?
Cu(1) N(2) C(8) 128.0(4) . . . ?
Cu(1) N(2) C(12) 113.1(4) . . . ?
C(8) N(2) C(12) 118.9(6) . . . ?
Cu(1) N(3) C(14) 179(1) . . . ?
C(2) C(1) H(1) 107.8 . . . no
C(2) C(1) H(2) 108.7 . . . no
C(2) C(1) H(2) 108.7 . . . no
H(1) C(1) H(2) 111.2 . . . no
H(1) C(1) H(2) 111.2 . . . no
H(2) C(1) H(2) 109.3 . . . no
N(1) C(2) C(1) 117.1(9) . . . ?
N(1) C(2) C(3) 121.5(9) . . . ?
C(1) C(2) C(3) 121.4(9) . . . ?
C(2) C(3) C(4) 119(1) . . . ?
C(2) C(3) H(3) 120.8 . . . no
C(4) C(3) H(3) 120.0 . . . no
C(3) C(4) C(5) 120(1) . . . ?
C(3) C(4) H(4) 120.1 . . . no
C(5) C(4) H(4) 120.0 . . . no
C(4) C(5) C(6) 119(1) . . . ?
C(4) C(5) H(5) 121.0 . . . no
C(6) C(5) H(5) 120.2 . . . no
N(1) C(6) C(5) 120.6(9) . . . ?
N(1) C(6) C(13) 118.8(8) . . . ?
C(5) C(6) C(13) 120.6(9) . . . ?
C(8) C(7) H(6) 109.8 . . . no
C(8) C(7) H(7) 109.3 . . . no
C(8) C(7) H(8) 109.0 . . . no
H(6) C(7) H(7) 109.9 . . . no
H(6) C(7) H(8) 109.5 . . . no
H(7) C(7) H(8) 109.3 . . . no
N(2) C(8) C(7) 118.4(6) . . . ?
N(2) C(8) C(9) 120.4(7) . . . ?
C(7) C(8) C(9) 121.1(7) . . . ?
C(8) C(9) C(10) 119.5(8) . . . ?
C(8) C(9) H(9) 120.4 . . . no
C(10) C(9) H(9) 120.1 . . . no
C(9) C(10) C(11) 120.2(7) . . . ?
C(9) C(10) H(10) 120.5 . . . no
C(11) C(10) H(10) 119.3 . . . no
C(10) C(11) C(12) 118.7(7) . . . ?
C(10) C(11) H(11) 120.5 . . . no
C(12) C(11) H(11) 120.7 . . . no
N(2) C(12) C(11) 122.1(7) . . . ?
N(2) C(12) C(13) 117.5(6) . . . ?
C(11) C(12) C(13) 120.3(7) . . . ?
C(6) C(13) C(12) 111.6(5) . . . ?
C(6) C(13) C(12) 111.6(5) . . . ?
C(6) C(13) H(12) 96.3 . . . no
C(12) C(13) C(12) 113.8(8) . . . ?
C(12) C(13) H(12) 111.1 . . . no
C(12) C(13) H(12) 111.1 2 2 2 no
N(3) C(14) C(15) 179(1) . . . ?
C(14) C(15) H(13) 121.8 . . . no
C(14) C(15) H(14) 101.7 . . . no
C(14) C(15) H(14) 101.7 . . . no
H(13) C(15) H(14) 108.7 . . . no
H(13) C(15) H(14) 108.7 . . . no
H(14) C(15) H(14) 114.2 . . . no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu(1) N(1) 2.088(7) . . ?
Cu(1) N(2) 2.083(5) . . ?
Cu(1) N(2) 2.083(5) . . ?
Cu(1) N(3) 1.883(8) . . ?
P(1) F(1) 1.60(1) . . ?
P(1) F(1) 1.60(1) . . ?
P(1) F(2) 1.56(1) . . ?
P(1) F(2) 1.56(1) . . ?
P(1) F(3) 1.56(2) . . ?
P(1) F(3) 1.56(2) . . ?
P(1) F(4) 1.55(2) . . ?
P(1) F(4) 1.55(2) . . ?
P(1) F(5) 1.50(2) . . ?
P(1) F(5) 1.50(2) . . ?
P(1) F(6) 1.60(2) . . ?
P(1) F(6) 1.60(2) . . ?
F(1) F(2) 1.08(2) . . ?
F(1) F(4) 1.45(3) . . ?
F(2) F(2) 1.65(3) . . ?
F(2) F(6) 1.63(3) . . ?
F(3) F(4) 0.97(2) . . ?
F(3) F(5) 1.63(3) . . ?
F(5) F(6) 0.77(3) . . ?
N(1) C(2) 1.34(1) . . ?
N(1) C(6) 1.34(1) . . ?
N(2) C(8) 1.355(8) . . ?
N(2) C(12) 1.347(8) . . ?
N(3) C(14) 1.12(1) . . ?
C(1) C(2) 1.51(1) . . ?
C(1) H(1) 0.95 . . no
C(1) H(2) 0.94 . . no
C(1) H(2) 0.94 . . no
C(2) C(3) 1.38(1) . . ?
C(3) C(4) 1.37(2) . . ?
C(3) H(3) 0.95 . . no
C(4) C(5) 1.37(2) . . ?
C(4) H(4) 0.95 . . no
C(5) C(6) 1.41(1) . . ?
C(5) H(5) 0.95 . . no
C(6) C(13) 1.51(1) . . ?
C(7) C(8) 1.504(9) . . ?
C(7) H(6) 0.95 . . no
C(7) H(7) 0.95 . . no
C(7) H(8) 0.95 . . no
C(8) C(9) 1.39(1) . . ?
C(9) C(10) 1.37(1) . . ?
C(9) H(9) 0.95 . . no
C(10) C(11) 1.36(1) . . ?
C(10) H(10) 0.94 . . no
C(11) C(12) 1.376(9) . . ?
C(11) H(11) 0.95 . . no
C(12) C(13) 1.516(8) . . ?
C(13) H(12) 1.11 . . no
C(14) C(15) 1.46(2) . . ?
C(15) H(13) 0.77 . . no
C(15) H(14) 1.00 . . no
C(15) H(14) 1.00 . . no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
F(1) H(11) 2.5392 . 1_554 no
F(1) H(4) 2.8434 . 3_656 no
F(1) H(6) 2.9600 . 6_554 no
F(1) C(4) 3.41(2) . 3_656 no
F(1) C(11) 3.43(2) . 1_554 no
F(2) H(11) 2.4254 . 4_657 no
F(2) H(4) 2.7628 . . no
F(2) H(4) 2.9397 . 3_656 no
F(2) C(11) 3.36(2) . 4_657 no
F(2) C(4) 3.48(2) . 3_656 no
F(2) C(4) 3.52(2) . . no
F(2) C(3) 3.57(2) . 3_656 no
F(3) H(14) 2.4794 . 6 no
F(3) H(14) 2.5430 . 7_556 no
F(3) C(14) 3.08(2) . 5 no
F(3) C(15) 3.27(2) . 5 no
F(3) N(3) 3.39(2) . 5 no
F(3) C(15) 3.52(2) . 7_556 no
F(4) H(6) 2.5558 . 7_557 no
F(4) H(14) 2.6506 . 6 no
F(4) C(14) 3.27(2) . 5 no
F(4) C(15) 3.42(3) . 5 no
F(4) C(7) 3.50(3) . 7_557 no
F(4) C(7) 3.55(2) . 6 no
F(4) N(3) 3.58(2) . 5 no
F(5) H(14) 2.7533 . 6 no
F(5) H(6) 2.9085 . 7_557 no
F(5) H(9) 2.9307 . 7_557 no
F(5) H(10) 2.9456 . 1_554 no
F(5) H(11) 3.0444 . 1_554 no
F(5) C(9) 3.32(3) . 7_557 no
F(6) H(11) 2.6079 . 1_554 no
F(6) H(9) 2.7695 . 7_557 no
F(6) H(10) 2.9799 . 1_554 no
F(6) C(4) 3.25(2) . . no
F(6) C(3) 3.31(2) . . no
F(6) C(11) 3.31(2) . 1_554 no
F(6) C(9) 3.35(3) . 7_557 no
F(6) C(10) 3.50(2) . 1_554 no
N(1) H(9) 3.0187 . 7_557 no
N(1) H(9) 3.0187 . 8_547 no
C(1) C(15) 3.38(2) . 3_556 no
C(2) H(9) 2.9684 . 7_557 no
C(2) H(9) 2.9684 . 8_547 no
C(3) H(9) 3.0149 . 7_557 no
C(3) H(9) 3.0149 . 8_547 no
C(11) H(8) 3.0370 . 7_557 no
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Cu(1) N(1) C(2) C(1) . . . . 0.0000 no
Cu(1) N(1) C(2) C(3) . . . . 180.0000 no
Cu(1) N(1) C(6) C(5) . . . . 180.0000(3) no
Cu(1) N(1) C(6) C(13) . . . . 0.0000(1) no
Cu(1) N(2) C(8) C(7) . . . . -0.2(9) no
Cu(1) N(2) C(8) C(9) . . . . -179.5(5) no
Cu(1) N(2) C(12) C(11) . . . . 178.9(5) no
Cu(1) N(2) C(12) C(13) . . . . -0.5(7) no
Cu(1) N(2) C(8) C(7) . . . . 0.2(9) no
Cu(1) N(2) C(8) C(9) . . . . 179.5(5) no
Cu(1) N(2) C(12) C(11) . . . . -178.9(5) no
Cu(1) N(2) C(12) C(13) . . . . 0.5(7) no
Cu(1) N(3) C(14) C(15) . . . . 0.0000(3) no
P(1) F(1) F(2) F(2) . . . . -46(1) no
P(1) F(1) F(2) F(6) . . . . 48(1) no
P(1) F(1) F(4) F(3) . . . . -40(4) no
P(1) F(1) F(2) F(2) . . . . -46(1) no
P(1) F(1) F(2) F(6) . . . . 48(1) no
P(1) F(1) F(4) F(3) . . . . -40(4) no
P(1) F(2) F(1) F(4) . . . . -29(2) no
P(1) F(2) F(2) F(1) . . . . 54(2) no
P(1) F(2) F(2) F(6) . . . . -55.1(9) no
P(1) F(2) F(6) F(5) . . . . 25(4) no
P(1) F(2) F(1) F(4) . . . . -29(2) no
P(1) F(2) F(2) F(1) . . . . 54(2) no
P(1) F(2) F(2) F(6) . . . . -55.1(9) no
P(1) F(2) F(6) F(5) . . . . 25(4) no
P(1) F(3) F(4) F(1) . . . . 37(3) no
P(1) F(3) F(5) F(6) . . . . -56(5) no
P(1) F(3) F(4) F(1) . . . . 37(3) no
P(1) F(3) F(5) F(6) . . . . -56(5) no
P(1) F(4) F(1) F(2) . . . . 32(2) no
P(1) F(4) F(3) F(5) . . . . -40(2) no
P(1) F(4) F(1) F(2) . . . . 32(2) no
P(1) F(4) F(3) F(5) . . . . -40(2) no
P(1) F(5) F(3) F(4) . . . . 47(3) no
P(1) F(5) F(6) F(2) . . . . -23(4) no
P(1) F(5) F(3) F(4) . . . . 47(3) no
P(1) F(5) F(6) F(2) . . . . -23(4) no
P(1) F(6) F(2) F(1) . . . . -55(1) no
P(1) F(6) F(2) F(2) . . . . 53.4(8) no
P(1) F(6) F(5) F(3) . . . . 46(3) no
P(1) F(6) F(2) F(1) . . . . -55(1) no
P(1) F(6) F(2) F(2) . . . . 53.4(8) no
P(1) F(6) F(5) F(3) . . . . 46(3) no
F(1) P(1) F(1) F(2) . . . . 29(1) no
F(1) P(1) F(1) F(4) . . . . 180(2) no
F(1) P(1) F(2) F(2) . . . . -32(1) no
F(1) P(1) F(2) F(6) . . . . 77(1) no
F(1) P(1) F(2) F(2) . . . . 126(2) no
F(1) P(1) F(2) F(6) . . . . -125(2) no
F(1) P(1) F(3) F(4) . . . . 179(2) no
F(1) P(1) F(3) F(5) . . . . -47(2) no
F(1) P(1) F(3) F(4) . . . . -26(3) no
F(1) P(1) F(3) F(5) . . . . 108(1) no
F(1) P(1) F(4) F(3) . . . . -31(63) no
F(1) P(1) F(4) F(3) . . . . 148(4) no
F(1) P(1) F(5) F(3) . . . . -79(1) no
F(1) P(1) F(5) F(6) . . . . 57(4) no
F(1) P(1) F(5) F(3) . . . . 154(2) no
F(1) P(1) F(5) F(6) . . . . -70(4) no
F(1) P(1) F(6) F(2) . . . . 31.6(9) no
F(1) P(1) F(6) F(5) . . . . -126(4) no
F(1) P(1) F(6) F(2) . . . . -96(2) no
F(1) P(1) F(6) F(5) . . . . 107(4) no
F(1) F(2) P(1) F(2) . . . . -126(2) no
F(1) F(2) P(1) F(3) . . . . -148(20) no
F(1) F(2) P(1) F(3) . . . . 53(2) no
F(1) F(2) P(1) F(4) . . . . 179(2) no
F(1) F(2) P(1) F(4) . . . . 23(2) no
F(1) F(2) P(1) F(5) . . . . 115(2) no
F(1) F(2) P(1) F(5) . . . . -51(2) no
F(1) F(2) P(1) F(6) . . . . 125(2) no
F(1) F(2) P(1) F(6) . . . . -69(2) no
F(1) F(2) F(2) F(1) . . . . 109(3) no
F(1) F(2) F(2) F(6) . . . . -1(2) no
F(1) F(2) F(6) F(5) . . . . -30(5) no
F(1) F(4) P(1) F(2) . . . . 30(2) no
F(1) F(4) P(1) F(2) . . . . -18(1) no
F(1) F(4) P(1) F(3) . . . . 161(1) no
F(1) F(4) P(1) F(3) . . . . -148(4) no
F(1) F(4) P(1) F(4) . . . . 180(2) no
F(1) F(4) P(1) F(5) . . . . -107(1) no
F(1) F(4) P(1) F(5) . . . . 98(2) no
F(1) F(4) P(1) F(6) . . . . -80(1) no
F(1) F(4) P(1) F(6) . . . . 75(2) no
F(1) F(4) F(3) F(5) . . . . -2(5) no
F(2) P(1) F(1) F(4) . . . . -162(2) no
F(2) P(1) F(1) F(4) . . . . 151(2) no
F(2) P(1) F(2) F(6) . . . . 109(2) no
F(2) P(1) F(3) F(4) . . . . -57(3) no
F(2) P(1) F(3) F(5) . . . . 77(1) no
F(2) P(1) F(3) F(4) . . . . -35(22) no
F(2) P(1) F(3) F(5) . . . . 99(20) no
F(2) P(1) F(4) F(3) . . . . 129(3) no
F(2) P(1) F(4) F(3) . . . . 177(2) no
F(2) P(1) F(5) F(3) . . . . -176(1) no
F(2) P(1) F(5) F(6) . . . . -40(4) no
F(2) P(1) F(5) F(3) . . . . -116(1) no
F(2) P(1) F(5) F(6) . . . . 20(3) no
F(2) P(1) F(6) F(5) . . . . 144(4) no
F(2) P(1) F(6) F(5) . . . . -157(4) no
F(2) F(1) P(1) F(3) . . . . -133(1) no
F(2) F(1) P(1) F(3) . . . . 177(2) no
F(2) F(1) P(1) F(4) . . . . -151(2) no
F(2) F(1) P(1) F(4) . . . . -153(61) no
F(2) F(1) P(1) F(5) . . . . 136(2) no
F(2) F(1) P(1) F(5) . . . . -70(2) no
F(2) F(1) P(1) F(6) . . . . 108(2) no
F(2) F(1) P(1) F(6) . . . . -46(2) no
F(2) F(1) F(4) F(3) . . . . -8(6) no
F(2) F(2) P(1) F(3) . . . . -22(21) no
F(2) F(2) P(1) F(3) . . . . 179(1) no
F(2) F(2) P(1) F(4) . . . . -55(2) no
F(2) F(2) P(1) F(4) . . . . 149(2) no
F(2) F(2) P(1) F(5) . . . . -120(2) no
F(2) F(2) P(1) F(5) . . . . 75(2) no
F(2) F(2) P(1) F(6) . . . . -109(2) no
F(2) F(2) P(1) F(6) . . . . 57(1) no
F(2) F(2) F(1) F(4) . . . . -76(2) no
F(2) F(2) F(6) F(5) . . . . 79(5) no
F(2) F(6) P(1) F(3) . . . . 118(1) no
F(2) F(6) P(1) F(3) . . . . -176(1) no
F(2) F(6) P(1) F(4) . . . . 85(1) no
F(2) F(6) P(1) F(4) . . . . -150(1) no
F(2) F(6) P(1) F(5) . . . . 61(22) no
F(2) F(6) P(1) F(5) . . . . 157(4) no
F(2) F(6) P(1) F(6) . . . . -31.1(8) no
F(2) F(6) F(5) F(3) . . . . 23(6) no
F(3) P(1) F(1) F(4) . . . . -32(2) no
F(3) P(1) F(1) F(4) . . . . 19(2) no
F(3) P(1) F(2) F(6) . . . . -72(1) no
F(3) P(1) F(2) F(6) . . . . 87(20) no
F(3) P(1) F(3) F(4) . . . . 124(3) no
F(3) P(1) F(3) F(5) . . . . -102(2) no
F(3) P(1) F(5) F(6) . . . . -157(4) no
F(3) P(1) F(5) F(6) . . . . 136(4) no
F(3) P(1) F(6) F(5) . . . . 26(4) no
F(3) P(1) F(6) F(5) . . . . -39(4) no
F(3) F(4) P(1) F(4) . . . . -33(2) no
F(3) F(4) P(1) F(5) . . . . -114(3) no
F(3) F(4) P(1) F(5) . . . . 40(3) no
F(3) F(4) P(1) F(6) . . . . -138(3) no
F(3) F(4) P(1) F(6) . . . . 68(3) no
F(3) F(5) P(1) F(4) . . . . -25(2) no
F(3) F(5) P(1) F(4) . . . . 100(2) no
F(3) F(5) P(1) F(5) . . . . 35(1) no
F(3) F(5) P(1) F(6) . . . . 124(22) no
F(3) F(5) P(1) F(6) . . . . -136(4) no
F(4) P(1) F(2) F(6) . . . . -102(1) no
F(4) P(1) F(2) F(6) . . . . 54(2) no
F(4) P(1) F(3) F(5) . . . . 134(3) no
F(4) P(1) F(3) F(5) . . . . -72(2) no
F(4) P(1) F(5) F(6) . . . . -124(4) no
F(4) P(1) F(5) F(6) . . . . 111(4) no
F(4) P(1) F(6) F(5) . . . . 53(4) no
F(4) P(1) F(6) F(5) . . . . -72(4) no
F(4) F(1) P(1) F(5) . . . . -73(2) no
F(4) F(1) P(1) F(5) . . . . 81(2) no
F(4) F(1) P(1) F(6) . . . . -100(2) no
F(4) F(1) P(1) F(6) . . . . 105(2) no
F(4) F(1) F(2) F(6) . . . . 19(3) no
F(4) F(3) P(1) F(5) . . . . 62(3) no
F(4) F(3) P(1) F(5) . . . . -134(3) no
F(4) F(3) P(1) F(6) . . . . 50(3) no
F(4) F(3) P(1) F(6) . . . . -115(3) no
F(4) F(3) F(5) F(6) . . . . -9(7) no
F(5) P(1) F(2) F(6) . . . . -176(2) no
F(5) P(1) F(2) F(6) . . . . -11(2) no
F(5) P(1) F(5) F(6) . . . . 172(4) no
F(5) F(3) P(1) F(6) . . . . 19(2) no
F(5) F(3) P(1) F(6) . . . . -176(2) no
F(5) F(6) P(1) F(6) . . . . 172(4) no
F(6) F(2) F(2) F(6) . . . . -110(2) no
N(1) Cu(1) N(2) C(8) . . . . 133.2(5) no
N(1) Cu(1) N(2) C(12) . . . . -45.7(4) no
N(1) Cu(1) N(2) C(8) . . . . -133.2(5) no
N(1) Cu(1) N(2) C(12) . . . . 45.7(4) no
N(1) Cu(1) N(3) C(14) . . . . 180.0000 no
N(1) C(2) C(3) C(4) . . . . 0.0000(1) no
N(1) C(6) C(5) C(4) . . . . 0.0000(1) no
N(1) C(6) C(13) C(12) . . . . -64.3(6) no
N(1) C(6) C(13) C(12) . . . . 64.3(6) no
N(2) Cu(1) N(1) C(2) . . . . -134.1(1) no
N(2) Cu(1) N(1) C(6) . . . . 45.9(1) no
N(2) Cu(1) N(2) C(8) . . . . 135.7(5) no
N(2) Cu(1) N(2) C(12) . . . . -45.4(5) no
N(2) Cu(1) N(3) C(14) . . . . -59.0(2) no
N(2) C(8) C(9) C(10) . . . . -0(1) no
N(2) C(12) C(11) C(10) . . . . 2(1) no
N(2) C(12) C(13) C(6) . . . . 64.3(8) no
N(2) C(12) C(13) C(12) . . . . -63(1) no
N(3) Cu(1) N(1) C(2) . . . . 0.0000(1) no
N(3) Cu(1) N(1) C(6) . . . . 180.0000(1) no
N(3) Cu(1) N(2) C(8) . . . . -3.5(7) no
N(3) Cu(1) N(2) C(12) . . . . 177.6(5) no
N(3) Cu(1) N(2) C(8) . . . . 3.5(7) no
N(3) Cu(1) N(2) C(12) . . . . -177.6(5) no
C(1) C(2) N(1) C(6) . . . . 180.0000(2) no
C(1) C(2) C(3) C(4) . . . . 180.0000(2) no
C(2) N(1) C(6) C(5) . . . . 0.0000 no
C(2) N(1) C(6) C(13) . . . . 180.0000(2) no
C(2) C(3) C(4) C(5) . . . . 0.0000(5) no
C(3) C(2) N(1) C(6) . . . . 0.0000(2) no
C(3) C(4) C(5) C(6) . . . . 0.0000(1) no
C(4) C(5) C(6) C(13) . . . . 180.0000(2) no
C(5) C(6) C(13) C(12) . . . . 115.7(6) no
C(5) C(6) C(13) C(12) . . . . -115.7(6) no
C(6) C(13) C(12) C(11) . . . . -115.1(8) no
C(6) C(13) C(12) C(11) . . . . 115.1(8) no
C(7) C(8) N(2) C(12) . . . . 178.6(6) no
C(7) C(8) C(9) C(10) . . . . -179.5(7) no
C(8) N(2) C(12) C(11) . . . . -0(1) no
C(8) N(2) C(12) C(13) . . . . -179.5(6) no
C(8) C(9) C(10) C(11) . . . . 2(1) no
C(9) C(8) N(2) C(12) . . . . -1(1) no
C(9) C(10) C(11) C(12) . . . . -3(1) no
C(10) C(11) C(12) C(13) . . . . -178.8(7) no
C(11) C(12) C(13) C(12) . . . . 117.5(7) no
