#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/58/2215812.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_2215812
loop_
_publ_author_name
'Jones, Peter G.'
'Hrib, Cristian G.'
'Petrovic, Dejan'
'Tamm, Matthias'
_publ_section_title
;A solvent-free modification of
 {2,6-bis[(1,3-di-tert-butylimidazolin-2-ylideneamino)methyl]pyridine}(hydrogen
 carbonato)copper(II) hexafluoridophosphate
;
_journal_coeditor_code           BT2543
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2768
_journal_page_last               m2768
_journal_paper_doi               10.1107/S1600536807051203
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu (C H O3) (C29 H47 N7)] P F6'
_chemical_formula_moiety         'C30 H48 Cu N7 O3 + , P F6 -'
_chemical_formula_sum            'C30 H48 Cu F6 N7 O3 P'
_chemical_formula_weight         763.26
_chemical_name_systematic
;{2,6-bis[(1,3-di-tert-butylimidazolin-2-ylideneamino)methyl]pyridine}(hydrogen
carbonato)copper(II)
 hexafluoridophosphate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                109.619(3)
_cell_angle_beta                 101.729(4)
_cell_angle_gamma                94.164(3)
_cell_formula_units_Z            2
_cell_length_a                   9.0309(12)
_cell_length_b                   13.824(2)
_cell_length_c                   15.654(2)
_cell_measurement_reflns_used    8159
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      2
_cell_volume                     1781.3(4)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'XP (Siemens, 1994)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       'ω and φ'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0529
_diffrn_reflns_av_sigmaI/netI    0.0624
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            33075
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.42
_exptl_absorpt_coefficient_mu    0.731
_exptl_absorpt_correction_T_max  0.9438
_exptl_absorpt_correction_T_min  0.8676
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             798
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.458
_refine_diff_density_min         -0.413
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     449
_refine_ls_number_reflns         8789
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0415
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0337P)²+1.4465P] where P=(Fo²+2Fc²)3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0844
_refine_ls_wR_factor_ref         0.0979
_reflns_number_gt                6166
_reflns_number_total             8789
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bt2543.cif
_cod_data_source_block           I
_cod_original_cell_volume        1781.2(4)
_cod_database_code               2215812
_cod_database_fobs_code          2215812
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_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
Cu Cu 0.23080(3) 0.25694(2) 0.220239(18) 0.01536(8) Uani d . 1
P P 0.18744(8) 0.18997(5) -0.23416(4) 0.02368(15) Uani d . 1
O O1 0.43029(19) 0.31751(13) 0.30096(11) 0.0248(4) Uani d . 1
O O2 0.3586(2) 0.44446(16) 0.40803(13) 0.0399(5) Uani d . 1
O O3 0.5977(2) 0.40524(17) 0.43152(14) 0.0368(5) Uani d . 1
H H1 0.607(4) 0.458(3) 0.484(3) 0.066(12) Uiso d . 1
N N1 0.0481(2) 0.18007(14) 0.12599(12) 0.0153(4) Uani d . 1
N N2 0.2354(2) 0.33105(14) 0.13469(12) 0.0163(4) Uani d . 1
N N3 0.1781(2) 0.15538(15) 0.27650(13) 0.0203(4) Uani d . 1
N N4 0.3319(2) 0.51640(14) 0.19051(13) 0.0195(4) Uani d . 1
N N5 0.4858(2) 0.40802(16) 0.13604(14) 0.0221(4) Uani d . 1
N N6 0.1977(2) 0.23238(15) 0.44538(13) 0.0235(5) Uani d . 1
N N7 0.3711(2) 0.13706(15) 0.39765(13) 0.0224(4) Uani d . 1
F F1 0.2607(2) 0.28868(12) -0.14117(11) 0.0438(4) Uani d . 1
F F2 0.1146(2) 0.09254(13) -0.32614(12) 0.0504(5) Uani d . 1
F F3 0.34247(18) 0.19827(12) -0.26827(12) 0.0408(4) Uani d . 1
F F4 0.2523(2) 0.11459(14) -0.18277(13) 0.0522(5) Uani d . 1
F F5 0.03368(19) 0.18281(13) -0.19943(12) 0.0427(4) Uani d . 1
F F6 0.1247(2) 0.26685(15) -0.28479(13) 0.0512(5) Uani d . 1
C C1 0.0126(3) 0.20213(17) 0.04791(15) 0.0161(4) Uani d . 1
C C2 -0.1082(3) 0.14157(18) -0.02528(16) 0.0196(5) Uani d . 1
H H2 -0.1332 0.1554 -0.0815 0.024 Uiso calc R 1
C C3 -0.1921(3) 0.05982(18) -0.01428(17) 0.0234(5) Uani d . 1
H H3 -0.2762 0.0179 -0.0634 0.028 Uiso calc R 1
C C4 -0.1544(3) 0.03885(18) 0.06722(16) 0.0218(5) Uani d . 1
H H4 -0.2121 -0.0167 0.0747 0.026 Uiso calc R 1
C C5 -0.0304(2) 0.10082(17) 0.13787(15) 0.0166(5) Uani d . 1
C C6 0.1133(3) 0.29510(18) 0.04916(15) 0.0192(5) Uani d . 1
H H6A 0.1575 0.2755 -0.0061 0.023 Uiso calc R 1
H H6B 0.0522 0.3512 0.0471 0.023 Uiso calc R 1
C C7 0.0292(3) 0.08814(18) 0.22988(16) 0.0214(5) Uani d . 1
H H7A -0.0440 0.1077 0.2698 0.026 Uiso calc R 1
H H7B 0.0412 0.0147 0.2194 0.026 Uiso calc R 1
C C8 0.3419(3) 0.41321(17) 0.15052(15) 0.0172(5) Uani d . 1
C C9 0.4700(3) 0.5742(2) 0.19914(19) 0.0297(6) Uani d . 1
H H9 0.4936 0.6479 0.2236 0.036 Uiso calc R 1
C C10 0.5630(3) 0.5087(2) 0.16724(19) 0.0305(6) Uani d . 1
H H10 0.6656 0.5275 0.1659 0.037 Uiso calc R 1
C C11 0.2396(3) 0.17239(17) 0.36715(16) 0.0189(5) Uani d . 1
C C12 0.3025(3) 0.2319(2) 0.52342(17) 0.0315(6) Uani d . 1
H H12 0.2992 0.2660 0.5866 0.038 Uiso calc R 1
C C13 0.4083(3) 0.1757(2) 0.49465(17) 0.0303(6) Uani d . 1
H H13 0.4947 0.1640 0.5339 0.036 Uiso calc R 1
C C14 0.1976(3) 0.56795(18) 0.21563(16) 0.0225(5) Uani d . 1
C C15 0.0870(3) 0.5000(2) 0.2413(2) 0.0322(6) Uani d . 1
H H15A 0.0386 0.4385 0.1861 0.039 Uiso calc R 1
H H15B 0.0082 0.5396 0.2639 0.039 Uiso calc R 1
H H15C 0.1432 0.4783 0.2905 0.039 Uiso calc R 1
C C16 0.1178(4) 0.5944(2) 0.1323(2) 0.0388(7) Uani d . 1
H H16A 0.1886 0.6431 0.1208 0.047 Uiso calc R 1
H H16B 0.0277 0.6264 0.1458 0.047 Uiso calc R 1
H H16C 0.0858 0.5307 0.0768 0.047 Uiso calc R 1
C C17 0.2579(4) 0.6672(2) 0.3017(2) 0.0426(7) Uani d . 1
H H17A 0.3211 0.6501 0.3519 0.051 Uiso calc R 1
H H17B 0.1715 0.6983 0.3227 0.051 Uiso calc R 1
H H17C 0.3198 0.7166 0.2855 0.051 Uiso calc R 1
C C18 0.5652(3) 0.3173(2) 0.09667(18) 0.0261(6) Uani d . 1
C C19 0.6273(4) 0.3355(3) 0.0180(2) 0.0405(7) Uani d . 1
H H19A 0.5428 0.3431 -0.0286 0.049 Uiso calc R 1
H H19B 0.6757 0.2761 -0.0119 0.049 Uiso calc R 1
H H19C 0.7029 0.3989 0.0442 0.049 Uiso calc R 1
C C20 0.6955(3) 0.3160(2) 0.1756(2) 0.0344(6) Uani d . 1
H H20A 0.7660 0.3818 0.1998 0.041 Uiso calc R 1
H H20B 0.7508 0.2583 0.1516 0.041 Uiso calc R 1
H H20C 0.6534 0.3073 0.2260 0.041 Uiso calc R 1
C C21 0.4611(3) 0.2128(2) 0.0560(2) 0.0334(6) Uani d . 1
H H21A 0.4231 0.1988 0.1057 0.040 Uiso calc R 1
H H21B 0.5187 0.1579 0.0285 0.040 Uiso calc R 1
H H21C 0.3744 0.2144 0.0076 0.040 Uiso calc R 1
C C22 0.0600(3) 0.2867(2) 0.45535(17) 0.0274(6) Uani d . 1
C C23 -0.0643(3) 0.2122(2) 0.4646(2) 0.0367(7) Uani d . 1
H H23A -0.0925 0.1497 0.4079 0.044 Uiso calc R 1
H H23B -0.1544 0.2464 0.4729 0.044 Uiso calc R 1
H H23C -0.0255 0.1929 0.5188 0.044 Uiso calc R 1
C C24 0.0022(3) 0.3225(2) 0.37383(18) 0.0309(6) Uani d . 1
H H24A 0.0861 0.3662 0.3669 0.037 Uiso calc R 1
H H24B -0.0813 0.3626 0.3861 0.037 Uiso calc R 1
H H24C -0.0352 0.2618 0.3162 0.037 Uiso calc R 1
C C25 0.1057(4) 0.3842(2) 0.54454(18) 0.0353(7) Uani d . 1
H H25A 0.1336 0.3637 0.5991 0.042 Uiso calc R 1
H H25B 0.0193 0.4230 0.5498 0.042 Uiso calc R 1
H H25C 0.1933 0.4281 0.5416 0.042 Uiso calc R 1
C C26 0.4527(3) 0.05894(19) 0.33900(18) 0.0271(6) Uani d . 1
C C27 0.5864(3) 0.0373(2) 0.4033(2) 0.0367(7) Uani d . 1
H H27A 0.6544 0.1025 0.4420 0.044 Uiso calc R 1
H H27B 0.6432 -0.0107 0.3656 0.044 Uiso calc R 1
H H27C 0.5475 0.0060 0.4436 0.044 Uiso calc R 1
C C28 0.5182(4) 0.1009(2) 0.2734(2) 0.0413(7) Uani d . 1
H H28A 0.4342 0.1107 0.2279 0.050 Uiso calc R 1
H H28B 0.5780 0.0512 0.2403 0.050 Uiso calc R 1
H H28C 0.5843 0.1676 0.3098 0.050 Uiso calc R 1
C C29 0.3417(4) -0.0418(2) 0.2847(3) 0.0529(9) Uani d . 1
H H29A 0.3010 -0.0664 0.3285 0.063 Uiso calc R 1
H H29B 0.3954 -0.0945 0.2495 0.063 Uiso calc R 1
H H29C 0.2573 -0.0293 0.2413 0.063 Uiso calc R 1
C C30 0.4539(3) 0.39054(19) 0.37901(17) 0.0235(5) Uani d . 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
O1 Cu N1 170.38(8) y
O1 Cu N2 97.30(7) y
N1 Cu N2 81.77(7) y
O1 Cu N3 98.51(7) y
N1 Cu N3 81.77(8) y
N2 Cu N3 163.36(7) y
F2 P F4 89.86(11) ?
F2 P F6 90.87(11) ?
F4 P F6 179.11(11) ?
F2 P F5 90.27(9) ?
F4 P F5 89.88(10) ?
F6 P F5 90.62(10) ?
F2 P F1 179.82(13) ?
F4 P F1 90.27(10) ?
F6 P F1 89.00(10) ?
F5 P F1 89.62(9) ?
F2 P F3 90.28(9) ?
F4 P F3 90.25(10) ?
F6 P F3 89.25(10) ?
F5 P F3 179.44(10) ?
F1 P F3 89.83(9) ?
C30 O1 Cu 123.98(17) y
C30 O3 H1 108(2) ?
C1 N1 C5 122.78(18) ?
C1 N1 Cu 118.34(14) ?
C5 N1 Cu 118.62(15) ?
C8 N2 C6 119.15(17) ?
C8 N2 Cu 124.25(14) ?
C6 N2 Cu 116.59(13) ?
C11 N3 C7 119.26(18) ?
C11 N3 Cu 120.79(14) ?
C7 N3 Cu 115.19(14) ?
C8 N4 C9 108.4(2) ?
C8 N4 C14 130.01(18) ?
C9 N4 C14 121.4(2) ?
C8 N5 C10 108.1(2) ?
C8 N5 C18 131.80(19) ?
C10 N5 C18 120.1(2) ?
C11 N6 C12 108.3(2) ?
C11 N6 C22 130.7(2) ?
C12 N6 C22 120.9(2) ?
C11 N7 C13 108.1(2) ?
C11 N7 C26 127.30(19) ?
C13 N7 C26 124.1(2) ?
N1 C1 C2 120.0(2) ?
N1 C1 C6 114.48(18) ?
C2 C1 C6 125.5(2) ?
C1 C2 C3 118.3(2) ?
C1 C2 H2 120.8 ?
C3 C2 H2 120.8 ?
C4 C3 C2 120.8(2) ?
C4 C3 H3 119.6 ?
C2 C3 H3 119.6 ?
C3 C4 C5 118.6(2) ?
C3 C4 H4 120.7 ?
C5 C4 H4 120.7 ?
N1 C5 C4 119.5(2) ?
N1 C5 C7 114.50(18) ?
C4 C5 C7 126.0(2) ?
N2 C6 C1 108.48(17) ?
N2 C6 H6A 110.0 ?
C1 C6 H6A 110.0 ?
N2 C6 H6B 110.0 ?
C1 C6 H6B 110.0 ?
H6A C6 H6B 108.4 ?
N3 C7 C5 108.76(17) ?
N3 C7 H7A 109.9 ?
C5 C7 H7A 109.9 ?
N3 C7 H7B 109.9 ?
C5 C7 H7B 109.9 ?
H7A C7 H7B 108.3 ?
N2 C8 N5 125.8(2) ?
N2 C8 N4 127.2(2) ?
N5 C8 N4 106.83(18) ?
C10 C9 N4 108.0(2) ?
C10 C9 H9 126.0 ?
N4 C9 H9 126.0 ?
C9 C10 N5 108.7(2) ?
C9 C10 H10 125.7 ?
N5 C10 H10 125.7 ?
N3 C11 N6 129.5(2) ?
N3 C11 N7 123.5(2) ?
N6 C11 N7 106.83(19) ?
C13 C12 N6 108.3(2) ?
C13 C12 H12 125.8 ?
N6 C12 H12 125.8 ?
C12 C13 N7 108.4(2) ?
C12 C13 H13 125.8 ?
N7 C13 H13 125.8 ?
N4 C14 C15 112.5(2) ?
N4 C14 C16 107.5(2) ?
C15 C14 C16 111.1(2) ?
N4 C14 C17 108.3(2) ?
C15 C14 C17 107.1(2) ?
C16 C14 C17 110.4(2) ?
C14 C15 H15A 109.5 ?
C14 C15 H15B 109.5 ?
H15A C15 H15B 109.5 ?
C14 C15 H15C 109.5 ?
H15A C15 H15C 109.5 ?
H15B C15 H15C 109.5 ?
C14 C16 H16A 109.5 ?
C14 C16 H16B 109.5 ?
H16A C16 H16B 109.5 ?
C14 C16 H16C 109.5 ?
H16A C16 H16C 109.5 ?
H16B C16 H16C 109.5 ?
C14 C17 H17A 109.5 ?
C14 C17 H17B 109.5 ?
H17A C17 H17B 109.5 ?
C14 C17 H17C 109.5 ?
H17A C17 H17C 109.5 ?
H17B C17 H17C 109.5 ?
N5 C18 C21 113.9(2) ?
N5 C18 C20 107.6(2) ?
C21 C18 C20 109.1(2) ?
N5 C18 C19 106.8(2) ?
C21 C18 C19 108.3(2) ?
C20 C18 C19 111.1(2) ?
C18 C19 H19A 109.5 ?
C18 C19 H19B 109.5 ?
H19A C19 H19B 109.5 ?
C18 C19 H19C 109.5 ?
H19A C19 H19C 109.5 ?
H19B C19 H19C 109.5 ?
C18 C20 H20A 109.5 ?
C18 C20 H20B 109.5 ?
H20A C20 H20B 109.5 ?
C18 C20 H20C 109.5 ?
H20A C20 H20C 109.5 ?
H20B C20 H20C 109.5 ?
C18 C21 H21A 109.5 ?
C18 C21 H21B 109.5 ?
H21A C21 H21B 109.5 ?
C18 C21 H21C 109.5 ?
H21A C21 H21C 109.5 ?
H21B C21 H21C 109.5 ?
N6 C22 C24 112.6(2) ?
N6 C22 C23 107.7(2) ?
C24 C22 C23 111.3(2) ?
N6 C22 C25 108.5(2) ?
C24 C22 C25 107.2(2) ?
C23 C22 C25 109.5(2) ?
C22 C23 H23A 109.5 ?
C22 C23 H23B 109.5 ?
H23A C23 H23B 109.5 ?
C22 C23 H23C 109.5 ?
H23A C23 H23C 109.5 ?
H23B C23 H23C 109.5 ?
C22 C24 H24A 109.5 ?
C22 C24 H24B 109.5 ?
H24A C24 H24B 109.5 ?
C22 C24 H24C 109.5 ?
H24A C24 H24C 109.5 ?
H24B C24 H24C 109.5 ?
C22 C25 H25A 109.5 ?
C22 C25 H25B 109.5 ?
H25A C25 H25B 109.5 ?
C22 C25 H25C 109.5 ?
H25A C25 H25C 109.5 ?
H25B C25 H25C 109.5 ?
N7 C26 C27 109.0(2) ?
N7 C26 C29 108.9(2) ?
C27 C26 C29 108.8(2) ?
N7 C26 C28 111.3(2) ?
C27 C26 C28 107.5(2) ?
C29 C26 C28 111.3(2) ?
C26 C27 H27A 109.5 ?
C26 C27 H27B 109.5 ?
H27A C27 H27B 109.5 ?
C26 C27 H27C 109.5 ?
H27A C27 H27C 109.5 ?
H27B C27 H27C 109.5 ?
C26 C28 H28A 109.5 ?
C26 C28 H28B 109.5 ?
H28A C28 H28B 109.5 ?
C26 C28 H28C 109.5 ?
H28A C28 H28C 109.5 ?
H28B C28 H28C 109.5 ?
C26 C29 H29A 109.5 ?
C26 C29 H29B 109.5 ?
H29A C29 H29B 109.5 ?
C26 C29 H29C 109.5 ?
H29A C29 H29C 109.5 ?
H29B C29 H29C 109.5 ?
O2 C30 O1 125.7(2) y
O2 C30 O3 121.2(2) y
O1 C30 O3 113.1(2) y
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cu O1 1.9205(16) y
Cu N1 1.9318(17) y
Cu N2 1.9449(17) y
Cu N3 1.9689(18) y
P F2 1.5824(17) ?
P F4 1.5925(17) ?
P F6 1.5967(17) ?
P F5 1.5989(17) ?
P F1 1.6007(16) ?
P F3 1.6063(17) ?
O1 C30 1.262(3) y
O2 C30 1.236(3) y
O3 C30 1.349(3) y
O3 H1 0.88(4) ?
N1 C1 1.340(3) ?
N1 C5 1.347(3) ?
N2 C8 1.353(3) ?
N2 C6 1.459(3) ?
N3 C11 1.347(3) ?
N3 C7 1.473(3) ?
N4 C8 1.370(3) ?
N4 C9 1.388(3) ?
N4 C14 1.505(3) ?
N5 C8 1.367(3) ?
N5 C10 1.388(3) ?
N5 C18 1.503(3) ?
N6 C11 1.372(3) ?
N6 C12 1.387(3) ?
N6 C22 1.507(3) ?
N7 C11 1.373(3) ?
N7 C13 1.388(3) ?
N7 C26 1.509(3) ?
C1 C2 1.385(3) ?
C1 C6 1.512(3) ?
C2 C3 1.393(3) ?
C2 H2 0.9500 ?
C3 C4 1.383(3) ?
C3 H3 0.9500 ?
C4 C5 1.390(3) ?
C4 H4 0.9500 ?
C5 C7 1.504(3) ?
C6 H6A 0.9900 ?
C6 H6B 0.9900 ?
C7 H7A 0.9900 ?
C7 H7B 0.9900 ?
C9 C10 1.324(4) ?
C9 H9 0.9500 ?
C10 H10 0.9500 ?
C12 C13 1.329(4) ?
C12 H12 0.9500 ?
C13 H13 0.9500 ?
C14 C15 1.523(3) ?
C14 C16 1.527(3) ?
C14 C17 1.531(4) ?
C15 H15A 0.9800 ?
C15 H15B 0.9800 ?
C15 H15C 0.9800 ?
C16 H16A 0.9800 ?
C16 H16B 0.9800 ?
C16 H16C 0.9800 ?
C17 H17A 0.9800 ?
C17 H17B 0.9800 ?
C17 H17C 0.9800 ?
C18 C21 1.522(4) ?
C18 C20 1.530(3) ?
C18 C19 1.538(3) ?
C19 H19A 0.9800 ?
C19 H19B 0.9800 ?
C19 H19C 0.9800 ?
C20 H20A 0.9800 ?
C20 H20B 0.9800 ?
C20 H20C 0.9800 ?
C21 H21A 0.9800 ?
C21 H21B 0.9800 ?
C21 H21C 0.9800 ?
C22 C24 1.529(3) ?
C22 C23 1.529(3) ?
C22 C25 1.535(4) ?
C23 H23A 0.9800 ?
C23 H23B 0.9800 ?
C23 H23C 0.9800 ?
C24 H24A 0.9800 ?
C24 H24B 0.9800 ?
C24 H24C 0.9800 ?
C25 H25A 0.9800 ?
C25 H25B 0.9800 ?
C25 H25C 0.9800 ?
C26 C27 1.524(4) ?
C26 C29 1.524(4) ?
C26 C28 1.529(4) ?
C27 H27A 0.9800 ?
C27 H27B 0.9800 ?
C27 H27C 0.9800 ?
C28 H28A 0.9800 ?
C28 H28B 0.9800 ?
C28 H28C 0.9800 ?
C29 H29A 0.9800 ?
C29 H29B 0.9800 ?
C29 H29C 0.9800 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O3 H1 O2 2_666 0.88(4) 1.73(4) 2.599(3) 173(4) y
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
N2 Cu O1 C30 100.16(19)
N3 Cu O1 C30 -85.02(19)
N2 Cu N1 C1 4.54(17)
N3 Cu N1 C1 -173.00(18)
N2 Cu N1 C5 178.79(18)
N3 Cu N1 C5 1.25(17)
O1 Cu N2 C8 -11.7(2)
N1 Cu N2 C8 177.9(2)
N3 Cu N2 C8 -173.5(3)
O1 Cu N2 C6 169.28(16)
N1 Cu N2 C6 -1.06(16)
N3 Cu N2 C6 7.5(4)
O1 Cu N3 C11 26.8(2)
N1 Cu N3 C11 -162.9(2)
N2 Cu N3 C11 -171.4(3)
O1 Cu N3 C7 -177.78(16)
N1 Cu N3 C7 -7.50(17)
N2 Cu N3 C7 -16.0(4)
C5 N1 C1 C2 -0.7(3)
Cu N1 C1 C2 173.27(17)
C5 N1 C1 C6 179.1(2)
Cu N1 C1 C6 -6.9(3)
N1 C1 C2 C3 1.3(3)
C6 C1 C2 C3 -178.5(2)
C1 C2 C3 C4 -0.8(4)
C2 C3 C4 C5 -0.3(4)
C1 N1 C5 C4 -0.5(3)
Cu N1 C5 C4 -174.45(17)
C1 N1 C5 C7 179.1(2)
Cu N1 C5 C7 5.1(3)
C3 C4 C5 N1 1.0(3)
C3 C4 C5 C7 -178.5(2)
C8 N2 C6 C1 179.0(2)
Cu N2 C6 C1 -2.0(2)
N1 C1 C6 N2 5.5(3)
C2 C1 C6 N2 -174.7(2)
C11 N3 C7 C5 167.3(2)
Cu N3 C7 C5 11.6(2)
N1 C5 C7 N3 -10.5(3)
C4 C5 C7 N3 169.0(2)
C6 N2 C8 N5 -100.3(3)
Cu N2 C8 N5 80.8(3)
C6 N2 C8 N4 85.3(3)
Cu N2 C8 N4 -93.7(3)
C10 N5 C8 N2 -175.5(2)
C18 N5 C8 N2 3.2(4)
C10 N5 C8 N4 -0.2(2)
C18 N5 C8 N4 178.5(2)
C9 N4 C8 N2 176.1(2)
C14 N4 C8 N2 -9.2(4)
C9 N4 C8 N5 0.8(2)
C14 N4 C8 N5 175.5(2)
C8 N4 C9 C10 -1.2(3)
C14 N4 C9 C10 -176.4(2)
N4 C9 C10 N5 1.1(3)
C8 N5 C10 C9 -0.6(3)
C18 N5 C10 C9 -179.5(2)
C7 N3 C11 N6 -73.3(3)
Cu N3 C11 N6 81.1(3)
C7 N3 C11 N7 113.1(3)
Cu N3 C11 N7 -92.5(2)
C12 N6 C11 N3 -175.5(2)
C22 N6 C11 N3 8.9(4)
C12 N6 C11 N7 -1.0(2)
C22 N6 C11 N7 -176.6(2)
C13 N7 C11 N3 175.0(2)
C26 N7 C11 N3 -12.3(3)
C13 N7 C11 N6 0.1(2)
C26 N7 C11 N6 172.8(2)
C11 N6 C12 C13 1.6(3)
C22 N6 C12 C13 177.7(2)
N6 C12 C13 N7 -1.5(3)
C11 N7 C13 C12 0.8(3)
C26 N7 C13 C12 -172.1(2)
C8 N4 C14 C15 30.4(3)
C9 N4 C14 C15 -155.5(2)
C8 N4 C14 C16 -92.2(3)
C9 N4 C14 C16 81.9(3)
C8 N4 C14 C17 148.5(2)
C9 N4 C14 C17 -37.3(3)
C8 N5 C18 C21 7.6(4)
C10 N5 C18 C21 -173.8(2)
C8 N5 C18 C20 -113.5(3)
C10 N5 C18 C20 65.0(3)
C8 N5 C18 C19 127.2(3)
C10 N5 C18 C19 -54.3(3)
C11 N6 C22 C24 -31.5(3)
C12 N6 C22 C24 153.4(2)
C11 N6 C22 C23 91.6(3)
C12 N6 C22 C23 -83.5(3)
C11 N6 C22 C25 -149.9(2)
C12 N6 C22 C25 35.0(3)
C11 N7 C26 C27 -175.7(2)
C13 N7 C26 C27 -4.1(3)
C11 N7 C26 C29 -57.1(3)
C13 N7 C26 C29 114.4(3)
C11 N7 C26 C28 66.0(3)
C13 N7 C26 C28 -122.5(3)
Cu O1 C30 O2 -12.5(3)
Cu O1 C30 O3 166.73(15)
