#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:20:46 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179242 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/62/4316275.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_4316275
loop_
_publ_author_name
'Lei Chu'
'Kenneth I. Hardcastle'
'Cora E. MacBeth'
_publ_contact_author_address
;Department of Chemistry 
Emory University             
1515 Dickey Drive 
Atlanta, GA 30306
;
_publ_contact_author_email       cmacbet@emory.edu
_publ_contact_author_name        'Cora E. MacBeth'
_publ_contact_author_phone       404-727-7033
_publ_section_title
;
 Transition Metal Complexes Supported by a Neutral Tetraamine Ligand
 Containing N,N-dimethylaniline Units
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7521
_journal_page_last               7529
_journal_paper_doi               10.1021/ic1008347
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C25 H30 Cu F6 N4 O P'
_chemical_formula_sum            'C25 H30 Cu F6 N4 O P'
_chemical_formula_weight         611.04
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.398(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.412(6)
_cell_length_b                   14.348(7)
_cell_length_c                   16.781(8)
_cell_measurement_reflns_used    6393
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.01
_cell_measurement_theta_min      2.26
_cell_volume                     2736(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0884
_diffrn_reflns_av_sigmaI/netI    0.0720
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            57440
_diffrn_reflns_theta_full        32.62
_diffrn_reflns_theta_max         32.62
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    0.924
_exptl_absorpt_correction_T_max  0.9640
_exptl_absorpt_correction_T_min  0.8514
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.844
_refine_diff_density_min         -0.553
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     359
_refine_ls_number_reflns         9522
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.1075
_refine_ls_R_factor_gt           0.0551
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0701P)²+0.7621P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1321
_refine_ls_wR_factor_ref         0.1566
_reflns_number_gt                5643
_reflns_number_total             9522
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1008347_si_006.cif
_cod_data_source_block           lc_6_106s
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4316275
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6970(2) 0.60191(16) 0.09618(14) 0.0243(5) Uani 1 1 d . . .
C2 C 0.6580(2) 0.52801(17) 0.13942(17) 0.0322(6) Uani 1 1 d . . .
H2A H 0.6410 0.5375 0.1932 0.039 Uiso 1 1 calc R . .
C3 C 0.6433(3) 0.4402(2) 0.10533(19) 0.0455(8) Uani 1 1 d . . .
H3A H 0.6173 0.3895 0.1356 0.055 Uiso 1 1 calc R . .
C4 C 0.6671(3) 0.4272(2) 0.0269(2) 0.0543(9) Uani 1 1 d . . .
H4A H 0.6571 0.3674 0.0030 0.065 Uiso 1 1 calc R . .
C5 C 0.7055(3) 0.5009(2) -0.01724(18) 0.0446(8) Uani 1 1 d . . .
H5A H 0.7202 0.4913 -0.0714 0.054 Uiso 1 1 calc R . .
C6 C 0.7228(2) 0.58876(17) 0.01657(15) 0.0281(5) Uani 1 1 d . . .
C7 C 0.6666(3) 0.7135(2) -0.07550(17) 0.0384(6) Uani 1 1 d . . .
H7A H 0.6280 0.6688 -0.1136 0.058 Uiso 1 1 calc R . .
H7B H 0.6966 0.7661 -0.1048 0.058 Uiso 1 1 calc R . .
H7C H 0.6097 0.7363 -0.0398 0.058 Uiso 1 1 calc R . .
C8 C 0.8539(3) 0.6380(2) -0.08299(18) 0.0460(8) Uani 1 1 d . . .
H8A H 0.8171 0.5941 -0.1226 0.069 Uiso 1 1 calc R . .
H8B H 0.9208 0.6078 -0.0525 0.069 Uiso 1 1 calc R . .
H8C H 0.8814 0.6930 -0.1105 0.069 Uiso 1 1 calc R . .
C9 C 0.7675(2) 0.69076(15) 0.21400(14) 0.0221(5) Uani 1 1 d . . .
C10 C 0.7022(2) 0.69809(18) 0.27935(15) 0.0298(5) Uani 1 1 d . . .
H10A H 0.6193 0.7063 0.2710 0.036 Uiso 1 1 calc R . .
C11 C 0.7566(3) 0.69347(19) 0.35681(16) 0.0354(6) Uani 1 1 d . . .
H11A H 0.7110 0.6999 0.4011 0.042 Uiso 1 1 calc R . .
C12 C 0.8757(3) 0.67973(19) 0.36972(16) 0.0367(6) Uani 1 1 d . . .
H12A H 0.9125 0.6751 0.4228 0.044 Uiso 1 1 calc R . .
C13 C 0.9425(2) 0.67260(19) 0.30485(16) 0.0339(6) Uani 1 1 d . . .
H13A H 1.0249 0.6621 0.3138 0.041 Uiso 1 1 calc R . .
C14 C 0.8898(2) 0.68072(16) 0.22678(15) 0.0258(5) Uani 1 1 d . . .
C15 C 1.0705(2) 0.7362(2) 0.1769(2) 0.0459(8) Uani 1 1 d . . .
H15A H 1.1200 0.7054 0.2200 0.069 Uiso 1 1 calc R . .
H15B H 1.0511 0.7993 0.1939 0.069 Uiso 1 1 calc R . .
H15C H 1.1130 0.7397 0.1289 0.069 Uiso 1 1 calc R . .
C16 C 0.9912(3) 0.5861(2) 0.13585(19) 0.0470(8) Uani 1 1 d . . .
H16A H 1.0355 0.5555 0.1814 0.070 Uiso 1 1 calc R . .
H16B H 1.0396 0.5887 0.0907 0.070 Uiso 1 1 calc R . .
H16C H 0.9193 0.5506 0.1203 0.070 Uiso 1 1 calc R . .
C17 C 0.6097(2) 0.75334(16) 0.12130(13) 0.0222(5) Uani 1 1 d . . .
C18 C 0.4974(2) 0.71824(19) 0.12958(16) 0.0307(5) Uani 1 1 d . . .
H18A H 0.4873 0.6538 0.1400 0.037 Uiso 1 1 calc R . .
C19 C 0.4009(2) 0.7768(2) 0.12275(18) 0.0388(7) Uani 1 1 d . . .
H19A H 0.3249 0.7527 0.1296 0.047 Uiso 1 1 calc R . .
C20 C 0.4144(3) 0.8695(2) 0.10617(17) 0.0408(7) Uani 1 1 d . . .
H20A H 0.3479 0.9096 0.1017 0.049 Uiso 1 1 calc R . .
C21 C 0.5245(2) 0.90462(19) 0.09591(16) 0.0339(6) Uani 1 1 d . . .
H21A H 0.5328 0.9688 0.0839 0.041 Uiso 1 1 calc R . .
C22 C 0.6242(2) 0.84717(16) 0.10291(14) 0.0243(5) Uani 1 1 d . . .
C23 C 0.7396(3) 0.95247(19) 0.02744(18) 0.0395(7) Uani 1 1 d . . .
H23A H 0.6907 1.0054 0.0407 0.059 Uiso 1 1 calc R . .
H23B H 0.7071 0.9250 -0.0234 0.059 Uiso 1 1 calc R . .
H23C H 0.8201 0.9740 0.0225 0.059 Uiso 1 1 calc R . .
C24 C 0.7949(3) 0.92338(19) 0.16746(18) 0.0394(7) Uani 1 1 d . . .
H24A H 0.7460 0.9752 0.1830 0.059 Uiso 1 1 calc R . .
H24B H 0.8738 0.9465 0.1595 0.059 Uiso 1 1 calc R . .
H24C H 0.8007 0.8761 0.2098 0.059 Uiso 1 1 calc R . .
C25 C 0.9725(3) 0.8247(2) 0.01170(19) 0.0427(7) Uani 1 1 d . . .
Cu1 Cu 0.85449(3) 0.76296(2) 0.057381(18) 0.02818(10) Uani 1 1 d . . .
F1 F 0.2785(3) 0.0685(3) 0.17511(19) 0.0443(8) Uani 0.59 1 d P A 1
F3 F 0.2223(4) -0.0605(2) 0.2376(2) 0.0551(10) Uani 0.59 1 d P A 1
F5 F 0.1017(4) 0.1335(3) 0.1858(2) 0.0709(12) Uani 0.59 1 d P A 1
F6 F 0.0431(3) 0.0054(4) 0.2497(2) 0.0721(14) Uani 0.59 1 d P A 1
F1A F 0.2312(7) 0.1005(6) 0.1678(5) 0.084(3) Uiso 0.41 1 d P A 2
F3A F 0.2698(7) -0.0284(6) 0.2354(5) 0.085(2) Uiso 0.41 1 d P A 2
F5A F 0.0439(6) 0.0909(5) 0.1992(4) 0.0774(19) Uiso 0.41 1 d P A 2
F6A F 0.0870(7) -0.0393(5) 0.2626(5) 0.078(2) Uiso 0.41 1 d P A 2
F2 F 0.1177(2) -0.01529(16) 0.13049(11) 0.0663(6) Uani 1 1 d . A .
F4 F 0.20262(17) 0.08390(14) 0.29622(10) 0.0512(5) Uani 1 1 d . A .
N1 N 0.71388(16) 0.69400(13) 0.13221(11) 0.0205(4) Uani 1 1 d . . .
N2 N 0.7661(2) 0.66697(15) -0.02740(12) 0.0296(5) Uani 1 1 d . . .
N3 N 0.95970(18) 0.68171(16) 0.15869(14) 0.0327(5) Uani 1 1 d . . .
N4 N 0.74089(19) 0.88138(14) 0.09181(12) 0.0276(4) Uani 1 1 d . . .
O1 O 1.0452(2) 0.8623(2) -0.01557(16) 0.0678(7) Uani 1 1 d . . .
P1 P 0.15944(6) 0.03504(5) 0.21301(4) 0.03133(16) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 120.1(2) . . ?
C2 C1 N1 120.9(2) . . ?
C6 C1 N1 118.9(2) . . ?
C1 C2 C3 120.8(3) . . ?
C1 C2 H2A 119.6 . . ?
C3 C2 H2A 119.6 . . ?
C4 C3 C2 119.2(3) . . ?
C4 C3 H3A 120.4 . . ?
C2 C3 H3A 120.4 . . ?
C3 C4 C5 120.5(3) . . ?
C3 C4 H4A 119.8 . . ?
C5 C4 H4A 119.8 . . ?
C4 C5 C6 120.9(3) . . ?
C4 C5 H5A 119.5 . . ?
C6 C5 H5A 119.5 . . ?
C5 C6 C1 118.4(3) . . ?
C5 C6 N2 122.3(2) . . ?
C1 C6 N2 119.3(2) . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C14 119.3(2) . . ?
C10 C9 N1 122.4(2) . . ?
C14 C9 N1 118.3(2) . . ?
C9 C10 C11 120.7(3) . . ?
C9 C10 H10A 119.7 . . ?
C11 C10 H10A 119.7 . . ?
C12 C11 C10 120.3(3) . . ?
C12 C11 H11A 119.9 . . ?
C10 C11 H11A 119.9 . . ?
C11 C12 C13 119.7(2) . . ?
C11 C12 H12A 120.1 . . ?
C13 C12 H12A 120.1 . . ?
C12 C13 C14 120.6(3) . . ?
C12 C13 H13A 119.7 . . ?
C14 C13 H13A 119.7 . . ?
C13 C14 C9 119.3(2) . . ?
C13 C14 N3 121.3(2) . . ?
C9 C14 N3 119.5(2) . . ?
N3 C15 H15A 109.5 . . ?
N3 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N3 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N3 C16 H16A 109.5 . . ?
N3 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N3 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C22 C17 C18 120.0(2) . . ?
C22 C17 N1 118.6(2) . . ?
C18 C17 N1 121.4(2) . . ?
C19 C18 C17 120.3(3) . . ?
C19 C18 H18A 119.9 . . ?
C17 C18 H18A 119.9 . . ?
C20 C19 C18 120.2(3) . . ?
C20 C19 H19A 119.9 . . ?
C18 C19 H19A 119.9 . . ?
C19 C20 C21 120.1(3) . . ?
C19 C20 H20A 120.0 . . ?
C21 C20 H20A 120.0 . . ?
C20 C21 C22 121.1(3) . . ?
C20 C21 H21A 119.5 . . ?
C22 C21 H21A 119.5 . . ?
C17 C22 C21 118.3(2) . . ?
C17 C22 N4 119.0(2) . . ?
C21 C22 N4 122.6(2) . . ?
N4 C23 H23A 109.5 . . ?
N4 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N4 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N4 C24 H24A 109.5 . . ?
N4 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N4 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O1 C25 Cu1 179.4(3) . . ?
C25 Cu1 N2 110.33(12) . . ?
C25 Cu1 N4 101.89(12) . . ?
N2 Cu1 N4 113.99(9) . . ?
C25 Cu1 N3 101.55(12) . . ?
N2 Cu1 N3 110.00(9) . . ?
N4 Cu1 N3 117.81(8) . . ?
C25 Cu1 N1 172.13(11) . . ?
N2 Cu1 N1 77.48(8) . . ?
N4 Cu1 N1 74.99(8) . . ?
N3 Cu1 N1 74.15(8) . . ?
C9 N1 C1 113.01(17) . . ?
C9 N1 C17 113.82(18) . . ?
C1 N1 C17 113.69(18) . . ?
C9 N1 Cu1 105.72(14) . . ?
C1 N1 Cu1 103.33(14) . . ?
C17 N1 Cu1 106.07(14) . . ?
C6 N2 C7 110.1(2) . . ?
C6 N2 C8 112.5(2) . . ?
C7 N2 C8 108.0(2) . . ?
C6 N2 Cu1 108.51(15) . . ?
C7 N2 Cu1 110.87(17) . . ?
C8 N2 Cu1 106.87(18) . . ?
C14 N3 C16 111.1(2) . . ?
C14 N3 C15 111.1(2) . . ?
C16 N3 C15 108.5(2) . . ?
C14 N3 Cu1 107.36(15) . . ?
C16 N3 Cu1 113.63(17) . . ?
C15 N3 Cu1 105.00(18) . . ?
C22 N4 C23 112.3(2) . . ?
C22 N4 C24 109.9(2) . . ?
C23 N4 C24 108.5(2) . . ?
C22 N4 Cu1 109.70(14) . . ?
C23 N4 Cu1 107.41(17) . . ?
C24 N4 Cu1 108.87(17) . . ?
F1A P1 F5A 95.7(4) . . ?
F1A P1 F3A 91.2(4) . . ?
F5A P1 F3A 172.9(4) . . ?
F1A P1 F6 152.7(4) . . ?
F5A P1 F6 57.2(3) . . ?
F3A P1 F6 115.9(4) . . ?
F1A P1 F3 114.8(3) . . ?
F5A P1 F3 148.1(3) . . ?
F3A P1 F3 26.2(3) . . ?
F6 P1 F3 92.4(3) . . ?
F1A P1 F2 88.7(3) . . ?
F5A P1 F2 85.6(3) . . ?
F3A P1 F2 96.5(3) . . ?
F6 P1 F2 91.33(16) . . ?
F3 P1 F2 85.71(17) . . ?
F1A P1 F4 91.7(3) . . ?
F5A P1 F4 95.3(3) . . ?
F3A P1 F4 82.6(3) . . ?
F6 P1 F4 88.80(15) . . ?
F3 P1 F4 93.28(16) . . ?
F2 P1 F4 178.98(13) . . ?
F1A P1 F5 62.2(4) . . ?
F5A P1 F5 34.8(3) . . ?
F3A P1 F5 151.1(3) . . ?
F6 P1 F5 90.6(3) . . ?
F3 P1 F5 177.0(3) . . ?
F2 P1 F5 94.04(17) . . ?
F4 P1 F5 86.97(16) . . ?
F1A P1 F6A 177.2(4) . . ?
F5A P1 F6A 87.1(4) . . ?
F3A P1 F6A 86.1(4) . . ?
F6 P1 F6A 30.1(3) . . ?
F3 P1 F6A 62.5(3) . . ?
F2 P1 F6A 91.3(3) . . ?
F4 P1 F6A 88.3(3) . . ?
F5 P1 F6A 120.5(3) . . ?
F1A P1 F1 25.9(3) . . ?
F5A P1 F1 121.5(3) . . ?
F3A P1 F1 65.4(3) . . ?
F6 P1 F1 178.5(3) . . ?
F3 P1 F1 89.0(2) . . ?
F2 P1 F1 89.21(14) . . ?
F4 P1 F1 90.69(14) . . ?
F5 P1 F1 88.0(2) . . ?
F6A P1 F1 151.3(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.382(4) . ?
C1 C6 1.407(4) . ?
C1 N1 1.458(3) . ?
C2 C3 1.388(4) . ?
C2 H2A 0.9500 . ?
C3 C4 1.381(5) . ?
C3 H3A 0.9500 . ?
C4 C5 1.386(5) . ?
C4 H4A 0.9500 . ?
C5 C6 1.388(4) . ?
C5 H5A 0.9500 . ?
C6 N2 1.455(3) . ?
C7 N2 1.488(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 N2 1.491(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.387(4) . ?
C9 C14 1.399(3) . ?
C9 N1 1.450(3) . ?
C10 C11 1.388(4) . ?
C10 H10A 0.9500 . ?
C11 C12 1.371(4) . ?
C11 H11A 0.9500 . ?
C12 C13 1.390(4) . ?
C12 H12A 0.9500 . ?
C13 C14 1.394(3) . ?
C13 H13A 0.9500 . ?
C14 N3 1.454(3) . ?
C15 N3 1.493(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 N3 1.478(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C22 1.394(3) . ?
C17 C18 1.396(3) . ?
C17 N1 1.460(3) . ?
C18 C19 1.381(4) . ?
C18 H18A 0.9500 . ?
C19 C20 1.370(4) . ?
C19 H19A 0.9500 . ?
C20 C21 1.379(4) . ?
C20 H20A 0.9500 . ?
C21 C22 1.401(3) . ?
C21 H21A 0.9500 . ?
C22 N4 1.448(3) . ?
C23 N4 1.485(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 N4 1.486(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 O1 1.124(4) . ?
C25 Cu1 1.838(3) . ?
Cu1 N2 2.161(2) . ?
Cu1 N4 2.245(2) . ?
Cu1 N3 2.304(2) . ?
Cu1 N1 2.347(2) . ?
F1 P1 1.626(3) . ?
F3 P1 1.584(3) . ?
F5 P1 1.607(3) . ?
F6 P1 1.574(3) . ?
F1A P1 1.498(8) . ?
F3A P1 1.571(8) . ?
F5A P1 1.542(7) . ?
F6A P1 1.626(8) . ?
F2 P1 1.594(2) . ?
F4 P1 1.5983(19) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -0.2(4) . . . . ?
N1 C1 C2 C3 -179.2(2) . . . . ?
C1 C2 C3 C4 -0.6(5) . . . . ?
C2 C3 C4 C5 0.2(5) . . . . ?
C3 C4 C5 C6 1.1(5) . . . . ?
C4 C5 C6 C1 -1.9(4) . . . . ?
C4 C5 C6 N2 178.3(3) . . . . ?
C2 C1 C6 C5 1.4(4) . . . . ?
N1 C1 C6 C5 -179.5(2) . . . . ?
C2 C1 C6 N2 -178.7(2) . . . . ?
N1 C1 C6 N2 0.3(3) . . . . ?
C14 C9 C10 C11 -1.4(4) . . . . ?
N1 C9 C10 C11 179.2(2) . . . . ?
C9 C10 C11 C12 -1.3(4) . . . . ?
C10 C11 C12 C13 1.5(4) . . . . ?
C11 C12 C13 C14 1.0(4) . . . . ?
C12 C13 C14 C9 -3.7(4) . . . . ?
C12 C13 C14 N3 174.5(2) . . . . ?
C10 C9 C14 C13 3.9(3) . . . . ?
N1 C9 C14 C13 -176.7(2) . . . . ?
C10 C9 C14 N3 -174.3(2) . . . . ?
N1 C9 C14 N3 5.1(3) . . . . ?
C22 C17 C18 C19 -2.5(4) . . . . ?
N1 C17 C18 C19 176.9(2) . . . . ?
C17 C18 C19 C20 1.3(4) . . . . ?
C18 C19 C20 C21 0.3(5) . . . . ?
C19 C20 C21 C22 -0.6(4) . . . . ?
C18 C17 C22 C21 2.1(3) . . . . ?
N1 C17 C22 C21 -177.3(2) . . . . ?
C18 C17 C22 N4 -177.8(2) . . . . ?
N1 C17 C22 N4 2.7(3) . . . . ?
C20 C21 C22 C17 -0.6(4) . . . . ?
C20 C21 C22 N4 179.4(2) . . . . ?
O1 C25 Cu1 N2 -140(30) . . . . ?
O1 C25 Cu1 N4 98(30) . . . . ?
O1 C25 Cu1 N3 -24(30) . . . . ?
O1 C25 Cu1 N1 32(30) . . . . ?
C10 C9 N1 C1 -99.4(3) . . . . ?
C14 C9 N1 C1 81.2(3) . . . . ?
C10 C9 N1 C17 32.2(3) . . . . ?
C14 C9 N1 C17 -147.1(2) . . . . ?
C10 C9 N1 Cu1 148.26(19) . . . . ?
C14 C9 N1 Cu1 -31.1(2) . . . . ?
C2 C1 N1 C9 41.1(3) . . . . ?
C6 C1 N1 C9 -137.9(2) . . . . ?
C2 C1 N1 C17 -90.6(3) . . . . ?
C6 C1 N1 C17 90.4(3) . . . . ?
C2 C1 N1 Cu1 154.9(2) . . . . ?
C6 C1 N1 Cu1 -24.1(2) . . . . ?
C22 C17 N1 C9 89.9(2) . . . . ?
C18 C17 N1 C9 -89.5(3) . . . . ?
C22 C17 N1 C1 -138.8(2) . . . . ?
C18 C17 N1 C1 41.8(3) . . . . ?
C22 C17 N1 Cu1 -25.9(2) . . . . ?
C18 C17 N1 Cu1 154.68(19) . . . . ?
C25 Cu1 N1 C9 -25.8(9) . . . . ?
N2 Cu1 N1 C9 147.31(15) . . . . ?
N4 Cu1 N1 C9 -93.30(14) . . . . ?
N3 Cu1 N1 C9 32.02(13) . . . . ?
C25 Cu1 N1 C1 -144.7(8) . . . . ?
N2 Cu1 N1 C1 28.36(13) . . . . ?
N4 Cu1 N1 C1 147.75(14) . . . . ?
N3 Cu1 N1 C1 -86.93(14) . . . . ?
C25 Cu1 N1 C17 95.4(8) . . . . ?
N2 Cu1 N1 C17 -91.51(14) . . . . ?
N4 Cu1 N1 C17 27.88(13) . . . . ?
N3 Cu1 N1 C17 153.20(15) . . . . ?
C5 C6 N2 C7 85.0(3) . . . . ?
C1 C6 N2 C7 -94.9(3) . . . . ?
C5 C6 N2 C8 -35.5(3) . . . . ?
C1 C6 N2 C8 144.6(2) . . . . ?
C5 C6 N2 Cu1 -153.5(2) . . . . ?
C1 C6 N2 Cu1 26.6(3) . . . . ?
C25 Cu1 N2 C6 149.98(18) . . . . ?
N4 Cu1 N2 C6 -96.11(16) . . . . ?
N3 Cu1 N2 C6 38.75(18) . . . . ?
N1 Cu1 N2 C6 -29.01(15) . . . . ?
C25 Cu1 N2 C7 -89.0(2) . . . . ?
N4 Cu1 N2 C7 24.9(2) . . . . ?
N3 Cu1 N2 C7 159.74(17) . . . . ?
N1 Cu1 N2 C7 91.99(18) . . . . ?
C25 Cu1 N2 C8 28.4(2) . . . . ?
N4 Cu1 N2 C8 142.36(17) . . . . ?
N3 Cu1 N2 C8 -82.78(19) . . . . ?
N1 Cu1 N2 C8 -150.54(19) . . . . ?
C13 C14 N3 C16 81.8(3) . . . . ?
C9 C14 N3 C16 -100.1(3) . . . . ?
C13 C14 N3 C15 -39.2(3) . . . . ?
C9 C14 N3 C15 139.0(2) . . . . ?
C13 C14 N3 Cu1 -153.5(2) . . . . ?
C9 C14 N3 Cu1 24.7(3) . . . . ?
C25 Cu1 N3 C14 143.36(18) . . . . ?
N2 Cu1 N3 C14 -99.78(16) . . . . ?
N4 Cu1 N3 C14 33.15(18) . . . . ?
N1 Cu1 N3 C14 -29.85(15) . . . . ?
C25 Cu1 N3 C16 -93.4(2) . . . . ?
N2 Cu1 N3 C16 23.4(2) . . . . ?
N4 Cu1 N3 C16 156.38(19) . . . . ?
N1 Cu1 N3 C16 93.4(2) . . . . ?
C25 Cu1 N3 C15 25.0(2) . . . . ?
N2 Cu1 N3 C15 141.88(18) . . . . ?
N4 Cu1 N3 C15 -85.2(2) . . . . ?
N1 Cu1 N3 C15 -148.2(2) . . . . ?
C17 C22 N4 C23 143.1(2) . . . . ?
C21 C22 N4 C23 -36.9(3) . . . . ?
C17 C22 N4 C24 -96.0(3) . . . . ?
C21 C22 N4 C24 84.0(3) . . . . ?
C17 C22 N4 Cu1 23.7(3) . . . . ?
C21 C22 N4 Cu1 -156.3(2) . . . . ?
C25 Cu1 N4 C22 160.10(17) . . . . ?
N2 Cu1 N4 C22 41.26(17) . . . . ?
N3 Cu1 N4 C22 -89.87(16) . . . . ?
N1 Cu1 N4 C22 -27.33(14) . . . . ?
C25 Cu1 N4 C23 37.7(2) . . . . ?
N2 Cu1 N4 C23 -81.10(19) . . . . ?
N3 Cu1 N4 C23 147.77(17) . . . . ?
N1 Cu1 N4 C23 -149.69(18) . . . . ?
C25 Cu1 N4 C24 -79.6(2) . . . . ?
N2 Cu1 N4 C24 161.56(16) . . . . ?
N3 Cu1 N4 C24 30.42(19) . . . . ?
N1 Cu1 N4 C24 92.97(17) . . . . ?
