#------------------------------------------------------------------------------
#$Date: 2016-02-16 21:30:59 +0100 (mar 16 de feb de 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/31/4313176.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_4313176
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            'C22 H24 Cu F6 N4 P'
_chemical_formula_weight         552.97
_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                 94.16(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.547(3)
_cell_length_b                   14.025(2)
_cell_length_c                   8.913(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.8
_cell_volume                     2312.4(7)
_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
;
SIR92 (Altomare, et. al. 1994)
;
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device       'Rigaku AFC7R'
_diffrn_measurement_method       ω-2θ
_diffrn_orient_matrix_UB_11      0.05027
_diffrn_orient_matrix_UB_12      0.02013
_diffrn_orient_matrix_UB_13      -0.01886
_diffrn_orient_matrix_UB_21      0.01221
_diffrn_orient_matrix_UB_22      -0.06732
_diffrn_orient_matrix_UB_23      -0.02506
_diffrn_orient_matrix_UB_31      -0.01569
_diffrn_orient_matrix_UB_32      0.01210
_diffrn_orient_matrix_UB_33      -0.10804
_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  0.01570
_diffrn_reflns_av_sigmaI/netI    0.061
_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            2942
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.87
_diffrn_standards_decay_%        0.08
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.080
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1128.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.56
_refine_diff_density_min         -0.43
_refine_ls_extinction_coef       0.00000014(1)
_refine_ls_extinction_expression 'equ(3) Acta Cryst.(1968) A24, p213.'
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_all   0.896
_refine_ls_goodness_of_fit_ref   0.900
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     202
_refine_ls_number_reflns         1988
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0380
_refine_ls_shift/su_max          0.0100
_refine_ls_shift/su_mean         0.0004
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     unit
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0360
_refine_ls_wR_factor_ref         0.0360
_reflns_number_gt                1988
_reflns_number_total             2771
_reflns_threshold_expression     I>3.00σ(I)
_cod_data_source_file            ic026008m_2.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        2312.2(7)
_cod_original_sg_symbol_H-M      'C 2/m '
_cod_original_formula_sum        'C22 H24 Cu F6 N4 P '
_cod_database_code               4313176
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) 0.83321(3) 0.0000 0.07209(7) 0.0402(1) 1.000 S Uani d ?
P(1) 1.0000 -0.2671(1) 0.5000 0.0519(4) 0.500 S Uani d ?
F(1) 1.0787(4) -0.3036(8) 0.4765(9) 0.108(3) 0.500 S Uani d ?
F(2) 0.9239(4) -0.2324(9) 0.532(1) 0.138(4) 0.500 S Uani d ?
F(3) 1.0086(4) -0.3070(8) 0.6679(8) 0.114(3) 0.500 S Uani d ?
F(4) 0.9909(6) -0.2265(9) 0.3412(9) 0.134(4) 0.500 S Uani d ?
F(5) 0.9654(5) -0.1717(5) 0.438(1) 0.120(3) 0.500 S Uani d ?
F(6) 0.9669(4) -0.3640(4) 0.4428(9) 0.100(2) 0.500 S Uani d ?
N(1) 0.7928(1) -0.1057(2) -0.0722(3) 0.0363(6) 1.000 . Uani d ?
N(2) 0.7387(2) 0.0000 0.1785(4) 0.0362(9) 1.000 S Uani d ?
N(3) 0.9282(2) 0.0000 0.1676(5) 0.050(1) 1.000 S Uani d ?
C(1) 0.9024(2) -0.1999(3) -0.0370(5) 0.060(1) 1.000 . Uani d ?
C(2) 0.8291(2) -0.1840(2) -0.1114(4) 0.0437(9) 1.000 . Uani d ?
C(3) 0.7997(2) -0.2477(3) -0.2172(4) 0.055(1) 1.000 . Uani d ?
C(4) 0.7314(2) -0.2318(3) -0.2805(4) 0.063(1) 1.000 . Uani d ?
C(5) 0.6933(2) -0.1534(3) -0.2383(4) 0.051(1) 1.000 . Uani d ?
C(6) 0.7250(1) -0.0905(2) -0.1340(3) 0.0360(7) 1.000 . Uani d ?
C(7) 0.8037(3) 0.0000 0.4269(5) 0.059(2) 1.000 S Uani d ?
C(8) 0.7342(3) 0.0000 0.3286(5) 0.045(1) 1.000 S Uani d ?
C(9) 0.6686(3) 0.0000 0.3914(5) 0.056(2) 1.000 S Uani d ?
C(10) 0.6061(3) 0.0000 0.3000(6) 0.056(2) 1.000 S Uani d ?
C(11) 0.6104(2) 0.0000 0.1472(6) 0.048(1) 1.000 S Uani d ?
C(12) 0.6779(2) 0.0000 0.0867(5) 0.036(1) 1.000 S Uani d ?
C(13) 0.6848(2) 0.0000 -0.0849(5) 0.037(1) 1.000 S Uani d ?
C(14) 0.6098(2) 0.0000 -0.1637(5) 0.044(1) 1.000 S Uani d ?
C(15) 0.9844(2) 0.0000 0.2251(6) 0.047(1) 1.000 S Uani d ?
C(16) 1.0562(3) 0.0000 0.3005(7) 0.063(2) 1.000 S Uani d ?
H(1) 0.9236 -0.2495 -0.0574 0.040 1.000 . Uiso c ?
H(2) 0.9070 -0.1981 0.0694 0.040 1.000 . Uiso c ?
H(3) 0.9370 -0.1459 -0.0607 0.040 1.000 . Uiso c ?
H(4) 0.8341 -0.3052 -0.2413 0.040 1.000 . Uiso c ?
H(5) 0.7062 -0.2721 -0.3643 0.040 1.000 . Uiso c ?
H(6) 0.6439 -0.1431 -0.2942 0.040 1.000 . Uiso c ?
H(7) 0.8373 -0.0604 0.3948 0.040 1.000 . Uiso c ?
H(8) 0.7923 0.0000 0.5226 0.040 1.000 S Uiso d ?
H(9) 0.6674 0.0000 0.4968 0.040 1.000 S Uiso d ?
H(10) 0.5529 0.0000 0.3386 0.040 1.000 S Uiso d ?
H(11) 0.5657 0.0000 0.0683 0.040 1.000 S Uiso d ?
H(12) 0.6128 0.0000 -0.2597 0.040 1.000 S Uiso d ?
H(13) 0.5826 0.0526 -0.1388 0.040 1.000 . Uiso c ?
H(14) 1.0620 -0.0542 0.3560 0.040 1.000 . Uiso c ?
H(15) 1.1002 0.0000 0.2649 0.040 1.000 S Uiso d ?
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 88 0.002 0.002
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
H 0 96 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
3 1 -2
3 -1 -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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N(1) Cu(1) N(1) 91.6(1) . . . ?
N(1) Cu(1) N(2) 90.23(9) . . . ?
N(1) Cu(1) N(3) 124.15(9) . . . ?
N(1) Cu(1) N(2) 90.23(9) 2 2 2 ?
N(1) Cu(1) N(3) 124.15(9) 2 2 2 ?
N(2) Cu(1) N(3) 126.0(2) . . . ?
F(1) P(1) F(1) 142.0(8) . . . ?
F(1) P(1) F(2) 176.9(7) . . . ?
F(1) P(1) F(2) 37.5(4) . . . ?
F(1) P(1) F(3) 88.9(4) . . . ?
F(1) P(1) F(3) 78.0(4) . . . ?
F(1) P(1) F(4) 92.3(6) . . . ?
F(1) P(1) F(4) 101.7(4) . . . ?
F(1) P(1) F(5) 126.2(6) . . . ?
F(1) P(1) F(5) 88.0(4) . . . ?
F(1) P(1) F(6) 91.1(5) . . . ?
F(1) P(1) F(6) 54.1(4) . . . ?
F(1) P(1) F(2) 37.5(4) 4_756 4_756 4_756 ?
F(1) P(1) F(2) 176.9(7) 4_756 4_756 4_756 ?
F(1) P(1) F(3) 78.0(4) 4_756 4_756 4_756 ?
F(1) P(1) F(3) 88.9(4) 4_756 4_756 4_756 ?
F(1) P(1) F(4) 101.7(4) 4_756 4_756 4_756 ?
F(1) P(1) F(4) 92.3(6) 4_756 4_756 4_756 ?
F(1) P(1) F(5) 88.0(4) 4_756 4_756 4_756 ?
F(1) P(1) F(5) 126.2(6) 4_756 4_756 4_756 ?
F(1) P(1) F(6) 54.1(4) 4_756 4_756 4_756 ?
F(1) P(1) F(6) 91.1(5) 4_756 4_756 4_756 ?
F(2) P(1) F(2) 143.1(9) . . . ?
F(2) P(1) F(3) 88.1(6) . . . ?
F(2) P(1) F(3) 104.7(5) . . . ?
F(2) P(1) F(4) 90.7(5) . . . ?
F(2) P(1) F(4) 75.6(5) . . . ?
F(2) P(1) F(5) 55.8(5) . . . ?
F(2) P(1) F(5) 91.3(6) . . . ?
F(2) P(1) F(6) 89.5(4) . . . ?
F(2) P(1) F(6) 124.0(7) . . . ?
F(2) P(1) F(3) 104.7(5) 4_756 4_756 4_756 ?
F(2) P(1) F(3) 88.1(6) 4_756 4_756 4_756 ?
F(2) P(1) F(4) 75.6(5) 4_756 4_756 4_756 ?
F(2) P(1) F(4) 90.7(5) 4_756 4_756 4_756 ?
F(2) P(1) F(5) 91.3(6) 4_756 4_756 4_756 ?
F(2) P(1) F(5) 55.8(5) 4_756 4_756 4_756 ?
F(2) P(1) F(6) 124.0(7) 4_756 4_756 4_756 ?
F(2) P(1) F(6) 89.5(4) 4_756 4_756 4_756 ?
F(3) P(1) F(3) 138.9(8) . . . ?
F(3) P(1) F(4) 178.5(8) . . . ?
F(3) P(1) F(4) 42.5(4) . . . ?
F(3) P(1) F(5) 129.8(6) . . . ?
F(3) P(1) F(5) 87.7(4) . . . ?
F(3) P(1) F(6) 90.6(6) . . . ?
F(3) P(1) F(6) 51.5(4) . . . ?
F(3) P(1) F(4) 42.5(4) 4_756 4_756 4_756 ?
F(3) P(1) F(4) 178.5(8) 4_756 4_756 4_756 ?
F(3) P(1) F(5) 87.7(4) 4_756 4_756 4_756 ?
F(3) P(1) F(5) 129.8(6) 4_756 4_756 4_756 ?
F(3) P(1) F(6) 51.5(4) 4_756 4_756 4_756 ?
F(3) P(1) F(6) 90.6(6) 4_756 4_756 4_756 ?
F(4) P(1) F(4) 136(1) . . . ?
F(4) P(1) F(5) 48.7(4) . . . ?
F(4) P(1) F(5) 91.3(7) . . . ?
F(4) P(1) F(6) 90.4(4) . . . ?
F(4) P(1) F(6) 130.0(7) . . . ?
F(4) P(1) F(5) 91.3(7) 4_756 4_756 4_756 ?
F(4) P(1) F(5) 48.7(4) 4_756 4_756 4_756 ?
F(4) P(1) F(6) 130.0(7) 4_756 4_756 4_756 ?
F(4) P(1) F(6) 90.4(4) 4_756 4_756 4_756 ?
F(5) P(1) F(5) 62.7(6) . . . ?
F(5) P(1) F(6) 119.2(3) . . . ?
F(5) P(1) F(6) 178.1(4) . . . ?
F(5) P(1) F(6) 178.1(4) 4_756 4_756 4_756 ?
F(5) P(1) F(6) 119.2(3) 4_756 4_756 4_756 ?
F(6) P(1) F(6) 59.0(4) . . . ?
P(1) F(1) F(2) 69.2(6) . . . ?
P(1) F(1) F(6) 62.4(4) . . . ?
F(2) F(1) F(6) 127.0(9) 4_756 4_756 4_756 ?
P(1) F(2) F(1) 73.2(7) . . . ?
P(1) F(2) F(5) 63.1(4) . . . ?
F(1) F(2) F(5) 124(1) 4_756 4_756 4_756 ?
P(1) F(3) F(4) 65.4(5) . . . ?
P(1) F(3) F(6) 63.0(3) . . . ?
F(4) F(3) F(6) 121.6(8) 4_756 4_756 4_756 ?
P(1) F(4) F(3) 72.1(5) . . . ?
P(1) F(4) F(5) 67.4(4) . . . ?
F(3) F(4) F(5) 131(1) 4_756 4_756 4_756 ?
P(1) F(5) F(2) 61.2(4) . . . ?
P(1) F(5) F(4) 63.9(4) . . . ?
P(1) F(5) F(5) 58.7(3) . . . ?
F(2) F(5) F(4) 105.9(7) . . . ?
F(2) F(5) F(5) 92.0(7) . . . ?
F(4) F(5) F(5) 98.4(7) . . . ?
P(1) F(6) F(1) 63.4(3) . . . ?
P(1) F(6) F(3) 65.5(4) . . . ?
P(1) F(6) F(6) 60.5(2) . . . ?
F(1) F(6) F(3) 104.8(6) 4_756 4_756 4_756 ?
F(1) F(6) F(6) 98.0(6) 4_756 4_756 4_756 ?
F(3) F(6) F(6) 100.8(7) 4_756 4_756 4_756 ?
Cu(1) N(1) C(2) 125.5(2) . . . ?
Cu(1) N(1) C(6) 115.1(2) . . . ?
C(2) N(1) C(6) 119.3(2) . . . ?
Cu(1) N(2) C(8) 125.1(3) . . . ?
Cu(1) N(2) C(12) 115.2(3) . . . ?
C(8) N(2) C(12) 119.7(4) . . . ?
Cu(1) N(3) C(15) 179.6(4) . . . ?
C(2) C(1) H(1) 117.6 . . . no
C(2) C(1) H(2) 117.3 . . . no
C(2) C(1) H(3) 111.3 . . . no
H(1) C(1) H(2) 103.4 . . . no
H(1) C(1) H(3) 105.2 . . . no
H(2) C(1) H(3) 100.1 . . . no
N(1) C(2) C(1) 117.7(3) . . . ?
N(1) C(2) C(3) 121.6(3) . . . ?
C(1) C(2) C(3) 120.7(3) . . . ?
C(2) C(3) C(4) 119.0(3) . . . ?
C(2) C(3) H(4) 114.6 . . . no
C(4) C(3) H(4) 126.4 . . . no
C(3) C(4) C(5) 119.9(3) . . . ?
C(3) C(4) H(5) 125.0 . . . no
C(5) C(4) H(5) 115.1 . . . no
C(4) C(5) C(6) 119.4(3) . . . ?
C(4) C(5) H(6) 116.2 . . . no
C(6) C(5) H(6) 124.2 . . . no
N(1) C(6) C(5) 120.8(3) . . . ?
N(1) C(6) C(13) 117.8(3) . . . ?
C(5) C(6) C(13) 121.4(3) . . . ?
C(8) C(7) H(7) 109.0 . . . no
C(8) C(7) H(7) 109.0 . . . no
C(8) C(7) H(8) 107.7 . . . no
H(7) C(7) H(7) 100.4 . . . no
H(7) C(7) H(8) 115.2 . . . no
H(7) C(7) H(8) 115.2 2 2 2 no
N(2) C(8) C(7) 117.8(4) . . . ?
N(2) C(8) C(9) 121.7(4) . . . ?
C(7) C(8) C(9) 120.5(4) . . . ?
C(8) C(9) C(10) 119.6(4) . . . ?
C(8) C(9) H(9) 119.5 . . . no
C(10) C(9) H(9) 121.0 . . . no
C(9) C(10) C(11) 119.1(4) . . . ?
C(9) C(10) H(10) 124.8 . . . no
C(11) C(10) H(10) 116.1 . . . no
C(10) C(11) C(12) 120.0(4) . . . ?
C(10) C(11) H(11) 124.6 . . . no
C(12) C(11) H(11) 115.3 . . . no
N(2) C(12) C(11) 120.0(4) . . . ?
N(2) C(12) C(13) 118.4(3) . . . ?
C(11) C(12) C(13) 121.5(4) . . . ?
C(6) C(13) C(6) 109.8(3) . . . ?
C(6) C(13) C(12) 110.8(2) . . . ?
C(6) C(13) C(14) 108.3(2) . . . ?
C(6) C(13) C(12) 110.8(2) 2 2 2 ?
C(6) C(13) C(14) 108.3(2) 2 2 2 ?
C(12) C(13) C(14) 108.6(3) . . . ?
C(13) C(14) H(12) 109.8 . . . no
C(13) C(14) H(13) 112.7 . . . no
C(13) C(14) H(13) 112.7 . . . no
H(12) C(14) H(13) 108.1 . . . no
H(12) C(14) H(13) 108.1 . . . no
H(13) C(14) H(13) 105.0 . . . no
N(3) C(15) C(16) 179.4(5) . . . ?
C(15) C(16) H(14) 108.7 . . . no
C(15) C(16) H(14) 108.7 . . . no
C(15) C(16) H(15) 131.7 . . . no
H(14) C(16) H(14) 113.5 . . . no
H(14) C(16) H(15) 96.8 . . . no
H(14) C(16) H(15) 96.8 2 2 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) 2.067(2) . . ?
Cu(1) N(1) 2.067(2) . . ?
Cu(1) N(2) 2.053(3) . . ?
Cu(1) N(3) 1.900(4) . . ?
P(1) F(1) 1.575(6) . . ?
P(1) F(1) 1.575(6) . . ?
P(1) F(2) 1.539(7) . . ?
P(1) F(2) 1.539(7) . . ?
P(1) F(3) 1.594(6) . . ?
P(1) F(3) 1.594(6) . . ?
P(1) F(4) 1.523(7) . . ?
P(1) F(4) 1.523(7) . . ?
P(1) F(5) 1.566(5) . . ?
P(1) F(5) 1.566(5) . . ?
P(1) F(6) 1.561(5) . . ?
P(1) F(6) 1.561(5) . . ?
F(1) F(2) 1.003(9) . . ?
F(1) F(6) 1.43(1) . . ?
F(2) F(5) 1.45(1) . . ?
F(3) F(4) 1.13(1) . . ?
F(3) F(6) 1.372(9) . . ?
F(4) F(5) 1.27(1) . . ?
F(5) F(5) 1.63(1) . . ?
F(6) F(6) 1.54(1) . . ?
N(1) C(2) 1.348(4) . . ?
N(1) C(6) 1.352(3) . . ?
N(2) C(8) 1.346(5) . . ?
N(2) C(12) 1.344(5) . . ?
N(3) C(15) 1.128(5) . . ?
C(1) C(2) 1.485(4) . . ?
C(1) H(1) 0.83 . . no
C(1) H(2) 0.95 . . no
C(1) H(3) 1.03 . . no
C(2) C(3) 1.383(4) . . ?
C(3) C(4) 1.366(5) . . ?
C(3) H(4) 1.06 . . no
C(4) C(5) 1.375(5) . . ?
C(4) H(5) 1.02 . . no
C(5) C(6) 1.382(4) . . ?
C(5) H(6) 1.02 . . no
C(6) C(13) 1.551(4) . . ?
C(7) C(8) 1.505(6) . . ?
C(7) H(7) 1.10 . . no
C(7) H(7) 1.10 . . no
C(7) H(8) 0.89 . . no
C(8) C(9) 1.376(6) . . ?
C(9) C(10) 1.367(7) . . ?
C(9) H(9) 0.94 . . no
C(10) C(11) 1.370(7) . . ?
C(10) H(10) 1.07 . . no
C(11) C(12) 1.398(5) . . ?
C(11) H(11) 1.05 . . no
C(12) C(13) 1.545(5) . . ?
C(13) C(14) 1.512(5) . . ?
C(14) H(12) 0.86 . . no
C(14) H(13) 0.93 . . no
C(14) H(13) 0.93 . . no
C(15) C(16) 1.449(6) . . ?
C(16) H(14) 0.91 . . no
C(16) H(14) 0.91 . . no
C(16) H(15) 0.90 . . 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(6) 2.4158 . 6_546 no
F(1) H(4) 2.7390 . 4_755 no
F(1) H(5) 2.8713 . 6_546 no
F(1) H(10) 3.0398 . 5_545 no
F(1) C(10) 3.230(9) . 5_545 no
F(1) C(5) 3.248(8) . 6_546 no
F(1) C(9) 3.335(8) . 5_545 no
F(1) C(3) 3.435(9) . 4_755 no
F(1) C(4) 3.474(8) . 6_546 no
F(2) H(14) 2.6970 . 4_756 no
F(2) H(5) 2.7458 . 7_645 no
F(2) H(4) 2.8962 . 1_556 no
F(2) H(6) 2.9559 . 7_645 no
F(2) C(3) 3.33(1) . 1_556 no
F(2) C(4) 3.56(1) . 7_645 no
F(2) C(16) 3.59(1) . 3_756 no
F(3) H(6) 2.6029 . 6_546 no
F(3) H(13) 2.8957 . 5_546 no
F(3) H(10) 2.9363 . 7_646 no
F(3) C(10) 3.468(9) . 7_646 no
F(3) C(5) 3.510(9) . 6_546 no
F(3) C(14) 3.56(1) . 5_546 no
F(4) H(14) 2.7526 . . no
F(4) H(2) 2.8103 . . no
F(4) C(15) 3.34(1) . . no
F(4) C(16) 3.43(1) . . no
F(4) C(1) 3.49(1) . 4_755 no
F(5) H(14) 2.5442 . 4_756 no
F(5) H(14) 2.5795 . . no
F(5) H(7) 2.8455 . . no
F(5) C(15) 3.103(8) . . no
F(5) C(16) 3.232(9) . . no
F(5) C(16) 3.39(1) . 3_756 no
F(5) N(3) 3.442(7) . . no
F(6) H(6) 2.3646 . 7_645 no
F(6) H(10) 2.6939 . 5_545 no
F(6) H(10) 2.7699 . 7_646 no
F(6) H(12) 2.8525 . 7_645 no
F(6) H(13) 3.0316 . 8_645 no
F(6) C(10) 3.344(9) . 7_646 no
F(6) C(14) 3.367(6) . 7_645 no
F(6) C(5) 3.380(6) . 7_645 no
F(6) C(10) 3.522(9) . 5_545 no
F(6) C(9) 3.561(9) . 7_646 no
C(7) C(16) 3.425(7) . 3_756 no
C(9) H(4) 3.0405 . 7_645 no
C(9) H(4) 3.0405 . 8_655 no
C(10) H(4) 3.0079 . 7_645 no
C(10) H(4) 3.0079 . 8_655 no
C(11) H(4) 3.0168 . 7_645 no
C(11) H(4) 3.0168 . 8_655 no
C(15) H(3) 2.9610 . 3_755 no
C(15) H(3) 2.9610 . 4_755 no
C(16) H(3) 2.9674 . 3_755 no
C(16) H(3) 2.9674 . 4_755 no
H(3) H(3) 2.5038 . 4_755 no
H(5) H(7) 2.4929 . 7_645 no
H(8) H(15) 2.6494 . 3_756 no
H(9) H(12) 2.4605 . 1_556 no
H(11) H(11) 2.6452 . 3_655 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) . . . . 4.8(4) no
Cu(1) N(1) C(2) C(3) . . . . -175.2(2) no
Cu(1) N(1) C(6) C(5) . . . . 176.6(2) no
Cu(1) N(1) C(6) C(13) . . . . -2.8(3) no
Cu(1) N(1) C(2) C(1) . . . . -4.8(4) no
Cu(1) N(1) C(2) C(3) . . . . 175.2(2) no
Cu(1) N(1) C(6) C(5) . . . . -176.6(2) no
Cu(1) N(1) C(6) C(13) . . . . 2.8(3) no
Cu(1) N(2) C(8) C(7) . . . . 0.0000(2) no
Cu(1) N(2) C(8) C(9) . . . . 180.0000(2) no
Cu(1) N(2) C(12) C(11) . . . . 180.0000(2) no
Cu(1) N(2) C(12) C(13) . . . . 0.0000(2) no
Cu(1) N(3) C(15) C(16) . . . . 0.0000(1) no
P(1) F(1) F(2) F(5) . . . . 38.7(9) no
P(1) F(1) F(6) F(3) . . . . -52.3(4) no
P(1) F(1) F(6) F(6) . . . . 51.2(4) no
P(1) F(1) F(2) F(5) . . . . 38.7(9) no
P(1) F(1) F(6) F(3) . . . . -52.3(4) no
P(1) F(1) F(6) F(6) . . . . 51.2(4) no
P(1) F(2) F(1) F(6) . . . . -25(1) no
P(1) F(2) F(5) F(4) . . . . 47.2(6) no
P(1) F(2) F(5) F(5) . . . . -52.2(4) no
P(1) F(2) F(1) F(6) . . . . -25(1) no
P(1) F(2) F(5) F(4) . . . . 47.2(6) no
P(1) F(2) F(5) F(5) . . . . -52.2(4) no
P(1) F(3) F(4) F(5) . . . . -35(1) no
P(1) F(3) F(6) F(1) . . . . 51.0(4) no
P(1) F(3) F(6) F(6) . . . . -50.4(5) no
P(1) F(3) F(4) F(5) . . . . -35(1) no
P(1) F(3) F(6) F(1) . . . . 51.0(4) no
P(1) F(3) F(6) F(6) . . . . -50.4(5) no
P(1) F(4) F(3) F(6) . . . . 29.7(9) no
P(1) F(4) F(5) F(2) . . . . -45.7(5) no
P(1) F(4) F(5) F(5) . . . . 48.9(5) no
P(1) F(4) F(3) F(6) . . . . 29.7(9) no
P(1) F(4) F(5) F(2) . . . . -45.7(5) no
P(1) F(4) F(5) F(5) . . . . 48.9(5) no
P(1) F(5) F(2) F(1) . . . . -42(1) no
P(1) F(5) F(4) F(3) . . . . 37(1) no
P(1) F(5) F(5) F(2) . . . . 54.1(5) no
P(1) F(5) F(5) F(4) . . . . -52.4(6) no
P(1) F(5) F(2) F(1) . . . . -42(1) no
P(1) F(5) F(4) F(3) . . . . 37(1) no
P(1) F(5) F(5) F(2) . . . . 54.1(5) no
P(1) F(5) F(5) F(4) . . . . -52.4(6) no
P(1) F(6) F(1) F(2) . . . . 27(1) no
P(1) F(6) F(3) F(4) . . . . -30.3(9) no
P(1) F(6) F(6) F(1) . . . . -53.2(5) no
P(1) F(6) F(6) F(3) . . . . 53.6(6) no
P(1) F(6) F(1) F(2) . . . . 27(1) no
P(1) F(6) F(3) F(4) . . . . -30.3(9) no
P(1) F(6) F(6) F(1) . . . . -53.2(5) no
P(1) F(6) F(6) F(3) . . . . 53.6(6) no
F(1) P(1) F(1) F(2) . . . . 175(1) no
F(1) P(1) F(1) F(6) . . . . -27.5(4) no
F(1) P(1) F(2) F(5) . . . . 131(14) no
F(1) P(1) F(2) F(5) . . . . -145(1) no
F(1) P(1) F(3) F(4) . . . . 108.8(8) no
F(1) P(1) F(3) F(6) . . . . -42.9(4) no
F(1) P(1) F(3) F(4) . . . . -107.0(9) no
F(1) P(1) F(3) F(6) . . . . 101.2(7) no
F(1) P(1) F(4) F(3) . . . . 69.4(8) no
F(1) P(1) F(4) F(5) . . . . -138.8(7) no
F(1) P(1) F(4) F(3) . . . . -75.1(8) no
F(1) P(1) F(4) F(5) . . . . 76.7(6) no
F(1) P(1) F(5) F(2) . . . . -177.1(7) no
F(1) P(1) F(5) F(4) . . . . 54.6(7) no
F(1) P(1) F(5) F(5) . . . . -64.6(8) no
F(1) P(1) F(5) F(2) . . . . 20.7(6) no
F(1) P(1) F(5) F(4) . . . . -107.6(6) no
F(1) P(1) F(5) F(5) . . . . 133.2(8) no
F(1) P(1) F(6) F(3) . . . . -73.7(6) no
F(1) P(1) F(6) F(6) . . . . 46.0(5) no
F(1) P(1) F(6) F(3) . . . . 122.8(6) no
F(1) P(1) F(6) F(6) . . . . -117.6(8) no
F(1) F(2) P(1) F(2) . . . . 175(1) no
F(1) F(2) P(1) F(3) . . . . 68(1) no
F(1) F(2) P(1) F(3) . . . . -73(1) no
F(1) F(2) P(1) F(4) . . . . -114(1) no
F(1) F(2) P(1) F(4) . . . . 108.5(9) no
F(1) F(2) P(1) F(5) . . . . -160(1) no
F(1) F(2) P(1) F(5) . . . . 145(1) no
F(1) F(2) P(1) F(6) . . . . -33(1) no
F(1) F(2) P(1) F(6) . . . . 18.1(9) no
F(1) F(2) F(5) F(4) . . . . 5(2) no
F(1) F(2) F(5) F(5) . . . . -94(1) no
F(1) F(6) P(1) F(2) . . . . -177.0(7) no
F(1) F(6) P(1) F(2) . . . . -13.5(6) no
F(1) F(6) P(1) F(3) . . . . -122.8(6) no
F(1) F(6) P(1) F(3) . . . . 74.6(6) no
F(1) F(6) P(1) F(4) . . . . 57.2(6) no
F(1) F(6) P(1) F(4) . . . . -104.2(5) no
F(1) F(6) P(1) F(5) . . . . 102(17) no
F(1) F(6) P(1) F(5) . . . . -63.0(5) no
F(1) F(6) P(1) F(6) . . . . 117.6(8) no
F(1) F(6) F(3) F(4) . . . . 21(1) no
F(1) F(6) F(6) F(1) . . . . -106(1) no
F(1) F(6) F(6) F(3) . . . . 0.4(9) no
F(2) P(1) F(1) F(6) . . . . 53(14) no
F(2) P(1) F(1) F(6) . . . . 157(1) no
F(2) P(1) F(2) F(5) . . . . 30.4(4) no
F(2) P(1) F(3) F(4) . . . . -70.5(9) no
F(2) P(1) F(3) F(6) . . . . 137.7(7) no
F(2) P(1) F(3) F(4) . . . . 74.4(9) no
F(2) P(1) F(3) F(6) . . . . -77.3(5) no
F(2) P(1) F(4) F(3) . . . . -111.3(8) no
F(2) P(1) F(4) F(5) . . . . 40.5(6) no
F(2) P(1) F(4) F(3) . . . . 103(1) no
F(2) P(1) F(4) F(5) . . . . -104.9(9) no
F(2) P(1) F(5) F(4) . . . . -128.2(8) no
F(2) P(1) F(5) F(5) . . . . 112.5(9) no
F(2) P(1) F(5) F(4) . . . . 69.4(8) no
F(2) P(1) F(5) F(5) . . . . -49.8(6) no
F(2) P(1) F(6) F(3) . . . . 109.3(6) no
F(2) P(1) F(6) F(6) . . . . -131.0(8) no
F(2) P(1) F(6) F(3) . . . . -54.2(7) no
F(2) P(1) F(6) F(6) . . . . 65.4(8) no
F(2) F(1) P(1) F(3) . . . . 103(1) no
F(2) F(1) P(1) F(3) . . . . -116(1) no
F(2) F(1) P(1) F(4) . . . . -76(1) no
F(2) F(1) P(1) F(4) . . . . 63(1) no
F(2) F(1) P(1) F(5) . . . . -28.6(9) no
F(2) F(1) P(1) F(5) . . . . 25(1) no
F(2) F(1) P(1) F(6) . . . . -157(1) no
F(2) F(1) P(1) F(6) . . . . 153(1) no
F(2) F(1) F(6) F(3) . . . . -26(1) no
F(2) F(1) F(6) F(6) . . . . 78(1) no
F(2) F(5) P(1) F(3) . . . . -51.8(7) no
F(2) F(5) P(1) F(3) . . . . 109.6(6) no
F(2) F(5) P(1) F(4) . . . . 128.2(8) no
F(2) F(5) P(1) F(4) . . . . -71.6(7) no
F(2) F(5) P(1) F(5) . . . . -112.5(9) no
F(2) F(5) P(1) F(6) . . . . 67.0(6) no
F(2) F(5) P(1) F(6) . . . . 82(17) no
F(2) F(5) F(4) F(3) . . . . -9(2) no
F(2) F(5) F(5) F(2) . . . . 108(1) no
F(2) F(5) F(5) F(4) . . . . 2(1) no
F(3) P(1) F(1) F(6) . . . . 41.2(4) no
F(3) P(1) F(1) F(6) . . . . -99.7(7) no
F(3) P(1) F(2) F(5) . . . . 142.8(7) no
F(3) P(1) F(2) F(5) . . . . -76.7(5) no
F(3) P(1) F(3) F(4) . . . . 179.0(8) no
F(3) P(1) F(3) F(6) . . . . 27.2(4) no
F(3) P(1) F(4) F(5) . . . . -2(20) no
F(3) P(1) F(4) F(5) . . . . 152(1) no
F(3) P(1) F(5) F(4) . . . . 179.9(7) no
F(3) P(1) F(5) F(5) . . . . 60.7(8) no
F(3) P(1) F(5) F(4) . . . . -18.6(7) no
F(3) P(1) F(5) F(5) . . . . -137.9(8) no
F(3) P(1) F(6) F(6) . . . . -42.9(6) no
F(3) P(1) F(6) F(6) . . . . 119.6(8) no
F(3) F(4) P(1) F(4) . . . . 179.0(8) no
F(3) F(4) P(1) F(5) . . . . 157.4(8) no
F(3) F(4) P(1) F(5) . . . . -152(1) no
F(3) F(4) P(1) F(6) . . . . 26(1) no
F(3) F(4) P(1) F(6) . . . . -21.7(7) no
F(3) F(4) F(5) F(5) . . . . 86(1) no
F(3) F(6) P(1) F(4) . . . . 180.0(7) no
F(3) F(6) P(1) F(4) . . . . 18.6(6) no
F(3) F(6) P(1) F(5) . . . . -135(17) no
F(3) F(6) P(1) F(5) . . . . 59.8(6) no
F(3) F(6) P(1) F(6) . . . . -119.6(8) no
F(3) F(6) F(6) F(3) . . . . 107(1) no
F(4) P(1) F(1) F(6) . . . . -139.9(7) no
F(4) P(1) F(1) F(6) . . . . 81.9(5) no
F(4) P(1) F(2) F(5) . . . . -36.1(5) no
F(4) P(1) F(2) F(5) . . . . 101.7(9) no
F(4) P(1) F(3) F(6) . . . . -180(20) no
F(4) P(1) F(3) F(6) . . . . -151.8(9) no
F(4) P(1) F(4) F(5) . . . . -29.3(5) no
F(4) P(1) F(5) F(5) . . . . -119(1) no
F(4) P(1) F(5) F(5) . . . . 40.9(6) no
F(4) P(1) F(6) F(6) . . . . 138.2(8) no
F(4) P(1) F(6) F(6) . . . . -60.4(8) no
F(4) F(3) P(1) F(5) . . . . 20.8(8) no
F(4) F(3) P(1) F(5) . . . . -30(1) no
F(4) F(3) P(1) F(6) . . . . 151.8(9) no
F(4) F(3) P(1) F(6) . . . . -160.1(8) no
F(4) F(3) F(6) F(6) . . . . -81(1) no
F(4) F(5) P(1) F(5) . . . . 119(1) no
F(4) F(5) P(1) F(6) . . . . -61.3(7) no
F(4) F(5) P(1) F(6) . . . . -46(17) no
F(4) F(5) F(5) F(4) . . . . -105(1) no
F(5) P(1) F(1) F(6) . . . . -177.7(6) no
F(5) P(1) F(1) F(6) . . . . 128.9(4) no
F(5) P(1) F(3) F(6) . . . . 178.2(5) no
F(5) P(1) F(3) F(6) . . . . -131.0(5) no
F(5) P(1) F(6) F(6) . . . . 179.4(7) no
F(5) P(1) F(6) F(6) . . . . -15(17) no
F(5) F(2) P(1) F(6) . . . . -126.5(5) no
F(5) F(2) P(1) F(6) . . . . -177.7(5) no
F(5) F(2) F(1) F(6) . . . . 14(2) no
F(5) F(4) P(1) F(6) . . . . 130.0(5) no
F(5) F(4) P(1) F(6) . . . . 178.2(6) no
F(5) F(4) F(3) F(6) . . . . -6(2) no
F(5) F(5) P(1) F(6) . . . . -166(16) no
F(5) F(5) P(1) F(6) . . . . 179.5(6) no
N(1) Cu(1) N(1) C(2) . . . . -134.6(2) no
N(1) Cu(1) N(1) C(6) . . . . 42.9(2) no
N(1) Cu(1) N(2) C(8) . . . . 134.18(7) no
N(1) Cu(1) N(2) C(12) . . . . -45.82(7) no
N(1) Cu(1) N(3) C(15) . . . . -119.9(1) no
N(1) C(2) C(3) C(4) . . . . -1.6(5) no
N(1) C(6) C(5) C(4) . . . . -0.6(5) no
N(1) C(6) C(13) C(6) . . . . 63.9(4) no
N(1) C(6) C(13) C(12) . . . . -58.9(3) no
N(1) C(6) C(13) C(14) . . . . -178.0(3) no
N(2) Cu(1) N(1) C(2) . . . . -135.2(2) no
N(2) Cu(1) N(1) C(6) . . . . 47.4(2) no
N(2) Cu(1) N(1) C(2) . . . . 135.2(2) no
N(2) Cu(1) N(1) C(6) . . . . -47.4(2) no
N(2) Cu(1) N(3) C(15) . . . . 0.0000(2) no
N(2) C(8) C(9) C(10) . . . . 0.0000(4) no
N(2) C(12) C(11) C(10) . . . . 0.0000(4) no
N(2) C(12) C(13) C(6) . . . . 61.1(2) no
N(2) C(12) C(13) C(6) . . . . -61.1(2) no
N(2) C(12) C(13) C(14) . . . . 180.0000(1) no
N(3) Cu(1) N(1) C(2) . . . . 0.3(3) no
N(3) Cu(1) N(1) C(6) . . . . -177.1(2) no
N(3) Cu(1) N(1) C(2) . . . . -0.3(3) no
N(3) Cu(1) N(1) C(6) . . . . 177.1(2) no
N(3) Cu(1) N(2) C(8) . . . . 0.0000 no
N(3) Cu(1) N(2) C(12) . . . . 180.0000(1) no
C(1) C(2) N(1) C(6) . . . . -177.9(3) no
C(1) C(2) C(3) C(4) . . . . 178.4(3) no
C(2) N(1) C(6) C(5) . . . . -1.0(4) no
C(2) N(1) C(6) C(13) . . . . 179.5(3) no
C(2) C(3) C(4) C(5) . . . . -0.1(6) no
C(3) C(2) N(1) C(6) . . . . 2.1(4) no
C(3) C(4) C(5) C(6) . . . . 1.2(6) no
C(4) C(5) C(6) C(13) . . . . 178.8(3) no
C(5) C(6) C(13) C(6) . . . . -115.5(3) no
C(5) C(6) C(13) C(12) . . . . 121.7(3) no
C(5) C(6) C(13) C(14) . . . . 2.6(4) no
C(6) C(13) C(12) C(11) . . . . -118.9(2) no
C(7) C(8) N(2) C(12) . . . . 180.0000 no
C(7) C(8) C(9) C(10) . . . . 180.0000(1) no
C(8) N(2) C(12) C(11) . . . . 0.0000 no
C(8) N(2) C(12) C(13) . . . . 180.0000(1) no
C(8) C(9) C(10) C(11) . . . . 0.0000(2) no
C(9) C(8) N(2) C(12) . . . . 0.0000(1) no
C(9) C(10) C(11) C(12) . . . . 0.0000 no
C(10) C(11) C(12) C(13) . . . . 180.0000(1) no
C(11) C(12) C(13) C(14) . . . . 0.0000(1) no
