#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:29:24 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179751 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/47/7004724.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_7004724
loop_
_publ_author_name
'Naik, Prashant U.'
'McManus, Gregory J.'
'Zaworotko, Michael J.'
'Singer, Robert D.'
_publ_section_title
;
 Salicylaldoxime and salen containing imidazolium ionic liquids for
 biphasic catalysis and metal extractions
;
_journal_issue                   36
_journal_name_full               'Dalton Transactions'
_journal_page_first              4834
_journal_page_last               4836
_journal_paper_doi               10.1039/b811232k
_journal_year                    2008
_chemical_formula_sum            'C26 H28 Cu F12 N6 O4 P2'
_chemical_formula_weight         842.02
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 91.442(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.492(4)
_cell_length_b                   10.988(5)
_cell_length_c                   35.208(17)
_cell_measurement_temperature    100(2)
_cell_volume                     3284(3)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_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  0.1029
_diffrn_reflns_av_sigmaI/netI    0.1644
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            12988
_diffrn_reflns_theta_full        25.23
_diffrn_reflns_theta_max         25.23
_diffrn_reflns_theta_min         1.16
_exptl_absorpt_coefficient_mu    0.875
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.480
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.703
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       plate
_exptl_crystal_F_000             1700
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.896
_refine_diff_density_min         -0.555
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         5754
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.2015
_refine_ls_R_factor_gt           0.1151
_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)+(0.0924P)²+17.3450P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2477
_refine_ls_wR_factor_ref         0.2935
_reflns_number_gt                3049
_reflns_number_total             5754
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b811232k.txt
_cod_data_source_block           rs0213
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7004724
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Cu1 Cu 0.73127(16) 0.50177(13) 0.50506(3) 0.0366(4) Uani 1 1 d . . .
N11 N 0.8405(12) 0.5624(10) 0.4615(3) 0.042(3) Uani 1 1 d . . .
N12 N 1.1527(11) 0.0678(11) 0.3630(3) 0.045(3) Uani 1 1 d . . .
N13 N 1.0578(11) -0.0871(10) 0.3350(3) 0.046(3) Uani 1 1 d . . .
N14 N 0.6330(11) 0.6589(9) 0.5051(2) 0.039(2) Uani 1 1 d . . .
N15 N 0.3167(11) 0.7282(9) 0.6890(3) 0.039(2) Uani 1 1 d . . .
N16 N 0.4678(12) 0.7786(10) 0.7358(3) 0.049(3) Uani 1 1 d . . .
O11 O 0.8076(9) 0.3390(7) 0.49877(19) 0.039(2) Uani 1 1 d . . .
O12 O 0.6473(9) 0.4552(7) 0.55275(19) 0.0380(19) Uani 1 1 d . . .
C11 C 0.8175(16) 0.6958(12) 0.4547(3) 0.055(4) Uani 1 1 d . . .
H11A H 0.9007 0.7431 0.4683 0.065 Uiso 1 1 calc R . .
H11B H 0.8216 0.7144 0.4273 0.065 Uiso 1 1 calc R . .
C12 C 0.9352(14) 0.4990(13) 0.4402(3) 0.048(3) Uani 1 1 d . . .
H12 H 0.9863 0.5415 0.4205 0.058 Uiso 1 1 calc R . .
C13 C 0.9688(14) 0.3709(12) 0.4440(3) 0.044(3) Uani 1 1 d . . .
C14 C 1.0694(14) 0.3209(15) 0.4180(3) 0.051(4) Uani 1 1 d . . .
H14 H 1.1135 0.3718 0.3993 0.062 Uiso 1 1 calc R . .
C15 C 1.1084(13) 0.1967(14) 0.4187(3) 0.045(3) Uani 1 1 d . . .
C16 C 1.0371(14) 0.1254(13) 0.4456(3) 0.047(3) Uani 1 1 d . . .
H16 H 1.0605 0.0409 0.4465 0.057 Uiso 1 1 calc R . .
C17 C 0.9338(15) 0.1727(13) 0.4710(3) 0.047(3) Uani 1 1 d . . .
H17 H 0.8845 0.1196 0.4884 0.056 Uiso 1 1 calc R . .
C18 C 0.8994(13) 0.2961(12) 0.4720(3) 0.038(3) Uani 1 1 d . . .
C19 C 1.2254(15) 0.1453(14) 0.3932(3) 0.059(4) Uani 1 1 d . . .
H19A H 1.3019 0.0960 0.4083 0.071 Uiso 1 1 calc R . .
H19B H 1.2840 0.2124 0.3813 0.071 Uiso 1 1 calc R . .
C20 C 1.1290(15) -0.0475(14) 0.3669(4) 0.051(4) Uani 1 1 d . . .
H20 H 1.1571 -0.0954 0.3885 0.061 Uiso 1 1 calc R . .
C21 C 1.0977(14) 0.1069(12) 0.3273(3) 0.040(3) Uani 1 1 d . . .
H21 H 1.1002 0.1874 0.3175 0.048 Uiso 1 1 calc R . .
C22 C 1.0401(14) 0.0068(14) 0.3097(4) 0.050(3) Uani 1 1 d . . .
H22 H 0.9960 0.0023 0.2846 0.060 Uiso 1 1 calc R . .
C23 C 1.017(2) -0.2159(13) 0.3257(5) 0.099(7) Uani 1 1 d . . .
H23A H 1.0831 -0.2705 0.3413 0.149 Uiso 1 1 calc R . .
H23B H 1.0360 -0.2312 0.2988 0.149 Uiso 1 1 calc R . .
H23C H 0.9061 -0.2305 0.3309 0.149 Uiso 1 1 calc R . .
C24 C 0.6591(14) 0.7266(11) 0.4696(3) 0.041(3) Uani 1 1 d . . .
H24A H 0.6528 0.8151 0.4745 0.049 Uiso 1 1 calc R . .
H24B H 0.5764 0.7051 0.4505 0.049 Uiso 1 1 calc R . .
C25 C 0.5457(14) 0.7030(11) 0.5309(3) 0.040(3) Uani 1 1 d . . .
H25 H 0.5061 0.7831 0.5271 0.048 Uiso 1 1 calc R . .
C26 C 0.5024(12) 0.6405(10) 0.5656(3) 0.029(3) Uani 1 1 d . . .
C27 C 0.4071(12) 0.7047(11) 0.5905(3) 0.040(3) Uani 1 1 d . . .
H27 H 0.3767 0.7858 0.5845 0.048 Uiso 1 1 calc R . .
C28 C 0.3564(13) 0.6531(12) 0.6237(3) 0.041(3) Uani 1 1 d . . .
C29 C 0.4064(14) 0.5312(11) 0.6314(3) 0.039(3) Uani 1 1 d . . .
H29 H 0.3716 0.4925 0.6538 0.047 Uiso 1 1 calc R . .
C30 C 0.5024(14) 0.4680(10) 0.6078(3) 0.037(3) Uani 1 1 d . . .
H30 H 0.5348 0.3875 0.6140 0.045 Uiso 1 1 calc R . .
C31 C 0.5531(13) 0.5239(11) 0.5738(3) 0.036(3) Uani 1 1 d . . .
C32 C 0.2515(12) 0.7170(12) 0.6497(3) 0.039(3) Uani 1 1 d . . .
H32A H 0.1500 0.6728 0.6504 0.047 Uiso 1 1 calc R . .
H32B H 0.2297 0.7995 0.6395 0.047 Uiso 1 1 calc R . .
C33 C 0.4353(15) 0.7965(12) 0.6993(4) 0.052(4) Uani 1 1 d . . .
H33 H 0.4899 0.8506 0.6832 0.063 Uiso 1 1 calc R . .
C34 C 0.2678(16) 0.6625(14) 0.7202(4) 0.061(4) Uani 1 1 d . . .
H34 H 0.1843 0.6051 0.7210 0.073 Uiso 1 1 calc R . .
C35 C 0.3643(17) 0.6975(15) 0.7491(4) 0.063(4) Uani 1 1 d . . .
H35 H 0.3600 0.6696 0.7746 0.076 Uiso 1 1 calc R . .
C36 C 0.5965(18) 0.8366(15) 0.7588(4) 0.085(6) Uani 1 1 d . . .
H36A H 0.5717 0.8319 0.7858 0.128 Uiso 1 1 calc R . .
H36B H 0.6068 0.9221 0.7513 0.128 Uiso 1 1 calc R . .
H36C H 0.6958 0.7939 0.7544 0.128 Uiso 1 1 calc R . .
P41 P 0.8081(4) 0.9662(3) 0.20440(9) 0.0389(8) Uani 1 1 d . . .
F41 F 0.9286(12) 0.9645(9) 0.1723(3) 0.108(4) Uani 1 1 d . . .
F42 F 0.9149(14) 1.0593(8) 0.2273(3) 0.117(4) Uani 1 1 d . . .
F43 F 0.6879(14) 0.9647(9) 0.2370(3) 0.120(4) Uani 1 1 d . . .
F44 F 0.7090(12) 0.8699(7) 0.1816(3) 0.104(4) Uani 1 1 d . . .
F45 F 0.7185(9) 1.0767(6) 0.1840(2) 0.059(2) Uani 1 1 d . . .
F46 F 0.8976(9) 0.8567(7) 0.2256(2) 0.064(2) Uani 1 1 d . . .
P51 P 0.5924(4) 0.9007(3) 0.35903(9) 0.0461(9) Uani 1 1 d . . .
F51 F 0.7339(14) 0.8999(19) 0.3836(3) 0.203(9) Uani 1 1 d . . .
F52 F 0.5404(12) 1.0298(7) 0.3708(3) 0.111(4) Uani 1 1 d . . .
F53 F 0.4445(12) 0.9012(16) 0.3325(3) 0.179(7) Uani 1 1 d . . .
F54 F 0.6371(16) 0.7711(9) 0.3459(5) 0.188(8) Uani 1 1 d . . .
F55 F 0.6891(11) 0.9475(8) 0.3261(3) 0.092(3) Uani 1 1 d . . .
F56 F 0.4843(16) 0.8502(11) 0.3891(4) 0.191(8) Uani 1 1 d . . .
O1S O 0.7645(12) 0.1971(11) 0.5601(3) 0.091(4) Uani 1 1 d . . .
O2S O 0.421(4) 0.9942(18) 0.4640(6) 0.265(13) 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
O12 Cu1 O11 89.2(3) . . ?
O12 Cu1 N14 94.0(4) . . ?
O11 Cu1 N14 171.3(3) . . ?
O12 Cu1 N11 171.1(3) . . ?
O11 Cu1 N11 93.4(4) . . ?
N14 Cu1 N11 84.7(4) . . ?
C12 N11 C11 120.5(11) . . ?
C12 N11 Cu1 125.7(9) . . ?
C11 N11 Cu1 113.6(9) . . ?
C20 N12 C21 110.3(11) . . ?
C20 N12 C19 123.4(12) . . ?
C21 N12 C19 126.3(12) . . ?
C20 N13 C22 110.0(11) . . ?
C20 N13 C23 126.2(14) . . ?
C22 N13 C23 123.5(13) . . ?
C25 N14 C24 120.8(11) . . ?
C25 N14 Cu1 126.8(8) . . ?
C24 N14 Cu1 112.3(8) . . ?
C33 N15 C34 108.9(11) . . ?
C33 N15 C32 125.3(11) . . ?
C34 N15 C32 125.7(11) . . ?
C33 N16 C35 108.4(11) . . ?
C33 N16 C36 126.8(13) . . ?
C35 N16 C36 124.9(13) . . ?
C18 O11 Cu1 128.4(7) . . ?
C31 O12 Cu1 125.3(7) . . ?
C24 C11 N11 106.3(10) . . ?
C24 C11 H11A 110.5 . . ?
N11 C11 H11A 110.5 . . ?
C24 C11 H11B 110.5 . . ?
N11 C11 H11B 110.5 . . ?
H11A C11 H11B 108.7 . . ?
N11 C12 C13 126.0(11) . . ?
N11 C12 H12 117.0 . . ?
C13 C12 H12 117.0 . . ?
C14 C13 C18 120.2(13) . . ?
C14 C13 C12 116.9(12) . . ?
C18 C13 C12 122.9(12) . . ?
C13 C14 C15 121.7(12) . . ?
C13 C14 H14 119.1 . . ?
C15 C14 H14 119.1 . . ?
C16 C15 C14 117.1(12) . . ?
C16 C15 C19 121.0(14) . . ?
C14 C15 C19 121.9(13) . . ?
C17 C16 C15 122.1(14) . . ?
C17 C16 H16 118.9 . . ?
C15 C16 H16 118.9 . . ?
C16 C17 C18 121.7(12) . . ?
C16 C17 H17 119.2 . . ?
C18 C17 H17 119.2 . . ?
O11 C18 C17 119.6(11) . . ?
O11 C18 C13 123.2(12) . . ?
C17 C18 C13 117.1(12) . . ?
C15 C19 N12 112.5(10) . . ?
C15 C19 H19A 109.1 . . ?
N12 C19 H19A 109.1 . . ?
C15 C19 H19B 109.1 . . ?
N12 C19 H19B 109.1 . . ?
H19A C19 H19B 107.8 . . ?
N12 C20 N13 107.4(13) . . ?
N12 C20 H20 126.3 . . ?
N13 C20 H20 126.3 . . ?
C22 C21 N12 105.9(11) . . ?
C22 C21 H21 127.1 . . ?
N12 C21 H21 127.1 . . ?
C21 C22 N13 106.3(11) . . ?
C21 C22 H22 126.8 . . ?
N13 C22 H22 126.8 . . ?
N13 C23 H23A 109.5 . . ?
N13 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N13 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N14 C24 C11 109.8(10) . . ?
N14 C24 H24A 109.7 . . ?
C11 C24 H24A 109.7 . . ?
N14 C24 H24B 109.7 . . ?
C11 C24 H24B 109.7 . . ?
H24A C24 H24B 108.2 . . ?
N14 C25 C26 125.4(11) . . ?
N14 C25 H25 117.3 . . ?
C26 C25 H25 117.3 . . ?
C31 C26 C27 121.2(10) . . ?
C31 C26 C25 122.0(11) . . ?
C27 C26 C25 116.8(11) . . ?
C28 C27 C26 121.5(11) . . ?
C28 C27 H27 119.3 . . ?
C26 C27 H27 119.3 . . ?
C27 C28 C29 116.7(11) . . ?
C27 C28 C32 122.5(12) . . ?
C29 C28 C32 120.7(11) . . ?
C30 C29 C28 122.6(10) . . ?
C30 C29 H29 118.7 . . ?
C28 C29 H29 118.7 . . ?
C29 C30 C31 119.3(11) . . ?
C29 C30 H30 120.3 . . ?
C31 C30 H30 120.3 . . ?
O12 C31 C26 126.5(10) . . ?
O12 C31 C30 114.9(11) . . ?
C26 C31 C30 118.7(11) . . ?
C28 C32 N15 113.7(9) . . ?
C28 C32 H32A 108.8 . . ?
N15 C32 H32A 108.8 . . ?
C28 C32 H32B 108.8 . . ?
N15 C32 H32B 108.8 . . ?
H32A C32 H32B 107.7 . . ?
N15 C33 N16 109.1(13) . . ?
N15 C33 H33 125.5 . . ?
N16 C33 H33 125.5 . . ?
C35 C34 N15 105.1(13) . . ?
C35 C34 H34 127.4 . . ?
N15 C34 H34 127.4 . . ?
N16 C35 C34 108.5(13) . . ?
N16 C35 H35 125.8 . . ?
C34 C35 H35 125.8 . . ?
N16 C36 H36A 109.5 . . ?
N16 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
N16 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
F41 P41 F43 178.6(5) . . ?
F41 P41 F44 88.5(6) . . ?
F43 P41 F44 91.0(7) . . ?
F41 P41 F42 89.9(7) . . ?
F43 P41 F42 90.5(7) . . ?
F44 P41 F42 177.3(6) . . ?
F41 P41 F45 89.9(5) . . ?
F43 P41 F45 91.5(5) . . ?
F44 P41 F45 92.3(4) . . ?
F42 P41 F45 89.9(4) . . ?
F41 P41 F46 91.0(5) . . ?
F43 P41 F46 87.7(5) . . ?
F44 P41 F46 88.6(4) . . ?
F42 P41 F46 89.3(4) . . ?
F45 P41 F46 178.8(4) . . ?
F51 P51 F56 95.0(9) . . ?
F51 P51 F55 90.1(7) . . ?
F56 P51 F55 174.6(9) . . ?
F51 P51 F52 94.7(9) . . ?
F56 P51 F52 88.0(6) . . ?
F55 P51 F52 93.3(5) . . ?
F51 P51 F53 179.1(7) . . ?
F56 P51 F53 85.8(9) . . ?
F55 P51 F53 89.1(7) . . ?
F52 P51 F53 85.7(7) . . ?
F51 P51 F54 88.1(10) . . ?
F56 P51 F54 91.7(6) . . ?
F55 P51 F54 86.7(5) . . ?
F52 P51 F54 177.1(9) . . ?
F53 P51 F54 91.4(9) . . ?
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
Cu1 O12 1.911(7) . ?
Cu1 O11 1.917(8) . ?
Cu1 N14 1.918(11) . ?
Cu1 N11 1.931(10) . ?
N11 C12 1.312(16) . ?
N11 C11 1.497(16) . ?
N12 C20 1.291(16) . ?
N12 C21 1.396(13) . ?
N12 C19 1.485(14) . ?
N13 C20 1.336(16) . ?
N13 C22 1.369(16) . ?
N13 C23 1.490(17) . ?
N14 C25 1.283(14) . ?
N14 C24 1.475(13) . ?
N15 C33 1.300(15) . ?
N15 C34 1.388(15) . ?
N15 C32 1.482(13) . ?
N16 C33 1.322(15) . ?
N16 C35 1.344(17) . ?
N16 C36 1.488(16) . ?
O11 C18 1.325(13) . ?
O12 C31 1.339(13) . ?
C11 C24 1.495(17) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.442(18) . ?
C12 H12 0.9500 . ?
C13 C14 1.381(17) . ?
C13 C18 1.423(16) . ?
C14 C15 1.404(18) . ?
C14 H14 0.9500 . ?
C15 C16 1.382(17) . ?
C15 C19 1.468(16) . ?
C16 C17 1.371(16) . ?
C16 H16 0.9500 . ?
C17 C18 1.388(17) . ?
C17 H17 0.9500 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20 0.9500 . ?
C21 C22 1.350(17) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.456(15) . ?
C25 H25 0.9500 . ?
C26 C31 1.381(15) . ?
C26 C27 1.400(15) . ?
C27 C28 1.377(15) . ?
C27 H27 0.9500 . ?
C28 C29 1.429(17) . ?
C28 C32 1.471(15) . ?
C29 C30 1.369(16) . ?
C29 H29 0.9500 . ?
C30 C31 1.420(15) . ?
C30 H30 0.9500 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33 0.9500 . ?
C34 C35 1.346(18) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
P41 F41 1.543(9) . ?
P41 F43 1.556(9) . ?
P41 F44 1.562(8) . ?
P41 F42 1.577(8) . ?
P41 F45 1.594(7) . ?
P41 F46 1.599(7) . ?
P51 F51 1.462(11) . ?
P51 F56 1.524(9) . ?
P51 F55 1.527(8) . ?
P51 F52 1.546(9) . ?
P51 F53 1.547(11) . ?
P51 F54 1.548(11) . ?
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
O11 Cu1 N11 C12 -3.1(9) . . . . ?
N14 Cu1 N11 C12 -174.5(9) . . . . ?
O11 Cu1 N11 C11 -178.9(7) . . . . ?
N14 Cu1 N11 C11 9.6(7) . . . . ?
O12 Cu1 N14 C25 0.6(9) . . . . ?
N11 Cu1 N14 C25 -170.6(9) . . . . ?
O12 Cu1 N14 C24 -175.6(7) . . . . ?
N11 Cu1 N14 C24 13.3(7) . . . . ?
O12 Cu1 O11 C18 -172.9(8) . . . . ?
N11 Cu1 O11 C18 -1.4(9) . . . . ?
O11 Cu1 O12 C31 -171.4(8) . . . . ?
N14 Cu1 O12 C31 0.5(8) . . . . ?
C12 N11 C11 C24 154.7(10) . . . . ?
Cu1 N11 C11 C24 -29.2(10) . . . . ?
C11 N11 C12 C13 179.3(10) . . . . ?
Cu1 N11 C12 C13 3.7(16) . . . . ?
N11 C12 C13 C14 178.5(10) . . . . ?
N11 C12 C13 C18 0.6(18) . . . . ?
C18 C13 C14 C15 -1.0(17) . . . . ?
C12 C13 C14 C15 -179.0(10) . . . . ?
C13 C14 C15 C16 2.3(17) . . . . ?
C13 C14 C15 C19 -174.8(10) . . . . ?
C14 C15 C16 C17 -0.6(17) . . . . ?
C19 C15 C16 C17 176.5(11) . . . . ?
C15 C16 C17 C18 -2.4(18) . . . . ?
Cu1 O11 C18 C17 -175.9(8) . . . . ?
Cu1 O11 C18 C13 5.4(14) . . . . ?
C16 C17 C18 O11 -175.2(10) . . . . ?
C16 C17 C18 C13 3.6(17) . . . . ?
C14 C13 C18 O11 176.8(10) . . . . ?
C12 C13 C18 O11 -5.4(16) . . . . ?
C14 C13 C18 C17 -1.9(16) . . . . ?
C12 C13 C18 C17 175.9(10) . . . . ?
C16 C15 C19 N12 74.5(15) . . . . ?
C14 C15 C19 N12 -108.6(14) . . . . ?
C20 N12 C19 C15 -89.5(15) . . . . ?
C21 N12 C19 C15 89.1(15) . . . . ?
C21 N12 C20 N13 -0.7(13) . . . . ?
C19 N12 C20 N13 178.1(10) . . . . ?
C22 N13 C20 N12 1.7(14) . . . . ?
C23 N13 C20 N12 175.7(11) . . . . ?
C20 N12 C21 C22 -0.5(13) . . . . ?
C19 N12 C21 C22 -179.3(10) . . . . ?
N12 C21 C22 N13 1.5(12) . . . . ?
C20 N13 C22 C21 -2.0(13) . . . . ?
C23 N13 C22 C21 -176.3(11) . . . . ?
C25 N14 C24 C11 150.3(10) . . . . ?
Cu1 N14 C24 C11 -33.3(11) . . . . ?
N11 C11 C24 N14 39.0(12) . . . . ?
C24 N14 C25 C26 175.1(9) . . . . ?
Cu1 N14 C25 C26 -0.7(16) . . . . ?
N14 C25 C26 C31 -0.2(16) . . . . ?
N14 C25 C26 C27 179.3(10) . . . . ?
C31 C26 C27 C28 -1.9(16) . . . . ?
C25 C26 C27 C28 178.5(9) . . . . ?
C26 C27 C28 C29 0.2(15) . . . . ?
C26 C27 C28 C32 -177.6(10) . . . . ?
C27 C28 C29 C30 1.3(16) . . . . ?
C32 C28 C29 C30 179.2(10) . . . . ?
C28 C29 C30 C31 -1.1(17) . . . . ?
Cu1 O12 C31 C26 -1.4(14) . . . . ?
Cu1 O12 C31 C30 178.4(7) . . . . ?
C27 C26 C31 O12 -178.1(9) . . . . ?
C25 C26 C31 O12 1.4(16) . . . . ?
C27 C26 C31 C30 2.1(15) . . . . ?
C25 C26 C31 C30 -178.4(9) . . . . ?
C29 C30 C31 O12 179.6(9) . . . . ?
C29 C30 C31 C26 -0.6(16) . . . . ?
C27 C28 C32 N15 -123.3(11) . . . . ?
C29 C28 C32 N15 58.9(14) . . . . ?
C33 N15 C32 C28 69.6(15) . . . . ?
C34 N15 C32 C28 -106.2(13) . . . . ?
C34 N15 C33 N16 0.3(14) . . . . ?
C32 N15 C33 N16 -176.1(10) . . . . ?
C35 N16 C33 N15 -1.0(14) . . . . ?
C36 N16 C33 N15 178.7(11) . . . . ?
C33 N15 C34 C35 0.4(15) . . . . ?
C32 N15 C34 C35 176.8(11) . . . . ?
C33 N16 C35 C34 1.2(15) . . . . ?
C36 N16 C35 C34 -178.4(12) . . . . ?
N15 C34 C35 N16 -1.0(15) . . . . ?
