#------------------------------------------------------------------------------
#$Date: 2016-03-24 17:11:17 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179680 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/02/7000291.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_7000291
loop_
_publ_author_name
'Lee, Young Hoon'
'Harrowfield, Jack M.'
'Kim, Jong Seung'
'Kim, Yang'
'Lee, Min Hee'
'Lim, Woo Taik'
'Park, Yu Cheol'
'Thuéry, Pierre'
_publ_section_title
;
 Functionalised azetidines as ligands: species derived by selective
 alkylation at substituent-nitrogen
;
_journal_issue                   3
_journal_name_full               'Dalton Transactions'
_journal_page_first              443
_journal_page_last               454
_journal_paper_doi               10.1039/b812298a
_journal_year                    2009
_chemical_formula_sum            'C29 H35 Cl Cu F12 N6 O P2'
_chemical_formula_weight         872.56
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 118.574(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.1843(9)
_cell_length_b                   20.0068(15)
_cell_length_c                   17.8969(11)
_cell_measurement_reflns_used    81400
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      2.92
_cell_volume                     6975.8(8)
_computing_cell_refinement       'HKL2000 (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction        'HKL2000 (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1999)'
_computing_publication_material
'SHELXTL (Sheldrick, 1999); PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
'Nonius Kappa-CCD area-detector diffractometer'
_diffrn_measurement_method       'two φ and four ω scans with 2° steps'
_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  0.0340
_diffrn_reflns_av_sigmaI/netI    0.0487
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            81400
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.92
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.895
_exptl_absorpt_correction_T_max  0.914
_exptl_absorpt_correction_T_min  0.727
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'translucent dark blue'
_exptl_crystal_density_diffrn    1.662
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             3544
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.928
_refine_diff_density_min         -0.577
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     472
_refine_ls_number_reflns         6594
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0443
_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)+(0.0589P)²+11.5204P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1074
_refine_ls_wR_factor_ref         0.1162
_reflns_number_gt                4985
_reflns_number_total             6594
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b812298a.txt
_cod_data_source_block           yk63
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7000291
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Cu Cu 0.251993(19) 0.032898(19) 0.99652(2) 0.02549(12) Uani 1 1 d . . .
Cl1 Cl 0.04678(5) -0.02099(5) 1.19047(6) 0.0416(2) Uani 1 1 d . . .
N1 N 0.32190(14) 0.06478(14) 0.96217(17) 0.0282(6) Uani 1 1 d . . .
N2 N 0.32249(13) -0.03828(14) 1.05668(17) 0.0281(6) Uani 1 1 d . . .
N3 N 0.24444(13) 0.04300(14) 1.10943(17) 0.0265(6) Uani 1 1 d . . .
N4 N 0.19298(14) 0.11324(14) 0.96386(18) 0.0289(6) Uani 1 1 d . . .
N5 N 0.18905(13) -0.04998(14) 0.93633(17) 0.0271(6) Uani 1 1 d . . .
N6 N 0.05714(15) 0.09588(15) 1.0391(2) 0.0378(7) Uani 1 1 d . . .
C1 C 0.31370(18) 0.10951(18) 0.9020(2) 0.0324(8) Uani 1 1 d . . .
H1 H 0.2704 0.1280 0.8689 0.039 Uiso 1 1 calc R . .
C2 C 0.36620(19) 0.12913(19) 0.8870(2) 0.0384(9) Uani 1 1 d . . .
H2 H 0.3583 0.1589 0.8433 0.046 Uiso 1 1 calc R . .
C3 C 0.43152(19) 0.10359(19) 0.9383(2) 0.0390(9) Uani 1 1 d . . .
H3 H 0.4684 0.1170 0.9309 0.047 Uiso 1 1 calc R . .
C4 C 0.44055(18) 0.05778(19) 1.0008(2) 0.0352(8) Uani 1 1 d . . .
H4 H 0.4840 0.0405 1.0364 0.042 Uiso 1 1 calc R . .
C5 C 0.38489(17) 0.03771(17) 1.0101(2) 0.0299(7) Uani 1 1 d . . .
C6 C 0.39113(16) -0.01144(18) 1.0763(2) 0.0309(8) Uani 1 1 d . . .
H6A H 0.4207 -0.0480 1.0786 0.037 Uiso 1 1 calc R . .
H6B H 0.4119 0.0101 1.1315 0.037 Uiso 1 1 calc R . .
C7 C 0.31811(17) -0.05591(18) 1.1350(2) 0.0308(8) Uani 1 1 d . . .
H7A H 0.3602 -0.0778 1.1756 0.037 Uiso 1 1 calc R . .
H7B H 0.2803 -0.0866 1.1207 0.037 Uiso 1 1 calc R . .
C8 C 0.30715(16) 0.00707(18) 1.1744(2) 0.0300(8) Uani 1 1 d . . .
H8A H 0.3013 -0.0046 1.2232 0.036 Uiso 1 1 calc R . .
H8B H 0.3469 0.0359 1.1937 0.036 Uiso 1 1 calc R . .
C9 C 0.24729(17) 0.11667(17) 1.1182(2) 0.0296(7) Uani 1 1 d . . .
H9A H 0.2941 0.1319 1.1392 0.036 Uiso 1 1 calc R . .
H9B H 0.2324 0.1298 1.1590 0.036 Uiso 1 1 calc R . .
C10 C 0.20146(17) 0.14845(17) 1.0331(2) 0.0297(7) Uani 1 1 d . . .
C11 C 0.17048(19) 0.20968(18) 1.0250(2) 0.0382(9) Uani 1 1 d . . .
H11 H 0.1770 0.2333 1.0730 0.046 Uiso 1 1 calc R . .
C12 C 0.1294(2) 0.23565(19) 0.9441(3) 0.0455(10) Uani 1 1 d . . .
H12 H 0.1080 0.2769 0.9374 0.055 Uiso 1 1 calc R . .
C13 C 0.1206(2) 0.1994(2) 0.8738(3) 0.0441(10) Uani 1 1 d . . .
H13 H 0.0934 0.2161 0.8192 0.053 Uiso 1 1 calc R . .
C14 C 0.15270(18) 0.13842(19) 0.8856(2) 0.0365(8) Uani 1 1 d . . .
H14 H 0.1464 0.1139 0.8382 0.044 Uiso 1 1 calc R . .
C15 C 0.30374(17) -0.09585(17) 0.9970(2) 0.0312(8) Uani 1 1 d . . .
H15A H 0.3264 -0.1360 1.0283 0.037 Uiso 1 1 calc R . .
H15B H 0.3191 -0.0874 0.9554 0.037 Uiso 1 1 calc R . .
C16 C 0.22677(17) -0.10617(17) 0.9518(2) 0.0298(7) Uani 1 1 d . . .
C17 C 0.19660(19) -0.16798(19) 0.9272(2) 0.0359(8) Uani 1 1 d . . .
H17 H 0.2237 -0.2060 0.9381 0.043 Uiso 1 1 calc R . .
C18 C 0.1258(2) -0.1734(2) 0.8859(2) 0.0410(9) Uani 1 1 d . . .
H18 H 0.1048 -0.2150 0.8694 0.049 Uiso 1 1 calc R . .
C19 C 0.08703(18) -0.1163(2) 0.8699(2) 0.0380(9) Uani 1 1 d . . .
H19 H 0.0394 -0.1187 0.8420 0.046 Uiso 1 1 calc R . .
C20 C 0.12012(17) -0.05534(18) 0.8959(2) 0.0315(8) Uani 1 1 d . . .
H20 H 0.0939 -0.0168 0.8850 0.038 Uiso 1 1 calc R . .
C21 C 0.17771(16) 0.01209(17) 1.0938(2) 0.0252(7) Uani 1 1 d . . .
H21A H 0.1838 -0.0360 1.0962 0.030 Uiso 1 1 calc R . .
H21B H 0.1439 0.0230 1.0359 0.030 Uiso 1 1 calc R . .
C22 C 0.14596(17) 0.02981(18) 1.1519(2) 0.0311(8) Uani 1 1 d . . .
C23 C 0.09368(17) -0.02728(18) 1.1319(2) 0.0318(8) Uani 1 1 d . . .
H23A H 0.1178 -0.0697 1.1451 0.038 Uiso 1 1 calc R . .
H23B H 0.0614 -0.0269 1.0715 0.038 Uiso 1 1 calc R . .
C24 C 0.10522(17) 0.09519(18) 1.1218(2) 0.0344(8) Uani 1 1 d . . .
C25 C 0.1148(2) 0.1487(2) 1.1755(3) 0.0452(10) Uani 1 1 d . . .
H25 H 0.1484 0.1472 1.2323 0.054 Uiso 1 1 calc R . .
C26 C 0.0733(3) 0.2045(2) 1.1430(4) 0.0594(13) Uani 1 1 d . . .
H26 H 0.0791 0.2409 1.1780 0.071 Uiso 1 1 calc R . .
C27 C 0.0238(2) 0.2059(2) 1.0592(4) 0.0603(14) Uani 1 1 d . . .
H27 H -0.0048 0.2427 1.0367 0.072 Uiso 1 1 calc R . .
C28 C 0.0178(2) 0.1507(2) 1.0088(3) 0.0510(11) Uani 1 1 d . . .
H28 H -0.0150 0.1519 0.9516 0.061 Uiso 1 1 calc R . .
C29 C 0.19838(18) 0.0287(2) 1.2475(2) 0.0417(9) Uani 1 1 d . . .
H29A H 0.2339 0.0608 1.2589 0.062 Uiso 1 1 calc R . .
H29B H 0.2182 -0.0151 1.2630 0.062 Uiso 1 1 calc R . .
H29C H 0.1757 0.0396 1.2800 0.062 Uiso 1 1 calc R . .
P1 P 0.20545(6) 0.21710(6) 0.67693(8) 0.0493(3) Uani 1 1 d . . .
P2 P 0.0000 0.36598(7) 0.7500 0.0331(3) Uani 1 2 d S . .
P3 P 0.0000 0.33932(6) 0.2500 0.0279(3) Uani 1 2 d S . .
F1 F 0.1970(2) 0.2914(2) 0.6459(3) 0.1413(19) Uani 1 1 d U . .
F2 F 0.13135(14) 0.21844(18) 0.6674(2) 0.0819(9) Uani 1 1 d . . .
F3 F 0.21785(14) 0.14216(13) 0.71146(18) 0.0692(8) Uani 1 1 d . . .
F4 F 0.28049(16) 0.21478(17) 0.6871(3) 0.1004(12) Uani 1 1 d U . .
F5 F 0.23683(18) 0.24132(16) 0.7731(2) 0.0912(11) Uani 1 1 d . . .
F6 F 0.1750(2) 0.1876(3) 0.5851(2) 0.154(2) Uani 1 1 d U . .
F7 F 0.02208(10) 0.42340(11) 0.70470(14) 0.0414(5) Uani 1 1 d . . .
F8 F 0.07670(10) 0.36685(10) 0.82895(14) 0.0410(5) Uani 1 1 d . . .
F9 F 0.02159(11) 0.31015(12) 0.70409(16) 0.0527(6) Uani 1 1 d . . .
F10 F 0.04924(11) 0.33913(11) 0.35145(12) 0.0430(5) Uani 1 1 d . . .
F11 F 0.06585(10) 0.33979(11) 0.23616(15) 0.0446(6) Uani 1 1 d . . .
F12 F 0.0000 0.41929(14) 0.2500 0.0372(7) Uani 1 2 d S . .
F13 F 0.0000 0.25943(13) 0.2500 0.0311(6) Uani 1 2 d S . .
O1 O 0.1130(2) 0.3992(2) 0.6264(3) 0.0902(13) Uani 1 1 d . . .
H1A H 0.0936 0.3666 0.5842 0.108 Uiso 1 1 d R . .
H1B H 0.0879 0.3965 0.6535 0.108 Uiso 1 1 d R . .
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'
Cl Cl 0.1484 0.1585 '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'
P P 0.1023 0.0942 '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
N4 Cu N2 166.46(12) . . ?
N4 Cu N1 98.58(11) . . ?
N2 Cu N1 82.70(11) . . ?
N4 Cu N5 107.83(11) . . ?
N2 Cu N5 82.61(11) . . ?
N1 Cu N5 120.68(11) . . ?
N4 Cu N3 82.00(11) . . ?
N2 Cu N3 87.29(11) . . ?
N1 Cu N3 132.98(11) . . ?
N5 Cu N3 103.19(11) . . ?
C1 N1 C5 118.5(3) . . ?
C1 N1 Cu 128.6(2) . . ?
C5 N1 Cu 112.9(2) . . ?
C15 N2 C6 110.6(3) . . ?
C15 N2 C7 111.7(3) . . ?
C6 N2 C7 112.5(3) . . ?
C15 N2 Cu 106.59(19) . . ?
C6 N2 Cu 108.5(2) . . ?
C7 N2 Cu 106.7(2) . . ?
C9 N3 C8 114.7(3) . . ?
C9 N3 C21 114.7(3) . . ?
C8 N3 C21 114.3(3) . . ?
C9 N3 Cu 100.3(2) . . ?
C8 N3 Cu 103.09(19) . . ?
C21 N3 Cu 107.72(19) . . ?
C14 N4 C10 119.2(3) . . ?
C14 N4 Cu 128.8(2) . . ?
C10 N4 Cu 111.7(2) . . ?
C20 N5 C16 118.5(3) . . ?
C20 N5 Cu 130.0(2) . . ?
C16 N5 Cu 110.9(2) . . ?
C24 N6 C28 118.1(3) . . ?
N1 C1 C2 123.0(3) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C1 C2 C3 118.7(3) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 H2 120.7 . . ?
C2 C3 C4 118.7(3) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
C5 C4 C3 119.8(3) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
N1 C5 C4 121.2(3) . . ?
N1 C5 C6 116.2(3) . . ?
C4 C5 C6 122.5(3) . . ?
N2 C6 C5 110.7(3) . . ?
N2 C6 H6A 109.5 . . ?
C5 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
N2 C7 C8 109.7(3) . . ?
N2 C7 H7A 109.7 . . ?
C8 C7 H7A 109.7 . . ?
N2 C7 H7B 109.7 . . ?
C8 C7 H7B 109.7 . . ?
H7A C7 H7B 108.2 . . ?
N3 C8 C7 109.4(3) . . ?
N3 C8 H8A 109.8 . . ?
C7 C8 H8A 109.8 . . ?
N3 C8 H8B 109.8 . . ?
C7 C8 H8B 109.8 . . ?
H8A C8 H8B 108.2 . . ?
N3 C9 C10 109.8(3) . . ?
N3 C9 H9A 109.7 . . ?
C10 C9 H9A 109.7 . . ?
N3 C9 H9B 109.7 . . ?
C10 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
N4 C10 C11 121.4(3) . . ?
N4 C10 C9 115.8(3) . . ?
C11 C10 C9 122.8(3) . . ?
C10 C11 C12 119.2(4) . . ?
C10 C11 H11 120.4 . . ?
C12 C11 H11 120.4 . . ?
C13 C12 C11 119.2(4) . . ?
C13 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
C14 C13 C12 119.2(4) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
N4 C14 C13 121.8(4) . . ?
N4 C14 H14 119.1 . . ?
C13 C14 H14 119.1 . . ?
N2 C15 C16 110.2(3) . . ?
N2 C15 H15A 109.6 . . ?
C16 C15 H15A 109.6 . . ?
N2 C15 H15B 109.6 . . ?
C16 C15 H15B 109.6 . . ?
H15A C15 H15B 108.1 . . ?
N5 C16 C17 121.7(3) . . ?
N5 C16 C15 115.3(3) . . ?
C17 C16 C15 123.1(3) . . ?
C16 C17 C18 119.8(4) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C19 C18 C17 118.9(4) . . ?
C19 C18 H18 120.6 . . ?
C17 C18 H18 120.6 . . ?
C18 C19 C20 118.9(3) . . ?
C18 C19 H19 120.5 . . ?
C20 C19 H19 120.5 . . ?
N5 C20 C19 122.2(3) . . ?
N5 C20 H20 118.9 . . ?
C19 C20 H20 118.9 . . ?
N3 C21 C22 120.3(3) . . ?
N3 C21 H21A 107.2 . . ?
C22 C21 H21A 107.2 . . ?
N3 C21 H21B 107.2 . . ?
C22 C21 H21B 107.2 . . ?
H21A C21 H21B 106.9 . . ?
C24 C22 C29 114.0(3) . . ?
C24 C22 C23 107.4(3) . . ?
C29 C22 C23 109.3(3) . . ?
C24 C22 C21 109.9(3) . . ?
C29 C22 C21 113.4(3) . . ?
C23 C22 C21 102.0(3) . . ?
C22 C23 Cl1 113.2(2) . . ?
C22 C23 H23A 108.9 . . ?
Cl1 C23 H23A 108.9 . . ?
C22 C23 H23B 108.9 . . ?
Cl1 C23 H23B 108.9 . . ?
H23A C23 H23B 107.8 . . ?
N6 C24 C25 122.1(4) . . ?
N6 C24 C22 114.7(3) . . ?
C25 C24 C22 123.2(3) . . ?
C26 C25 C24 118.7(4) . . ?
C26 C25 H25 120.6 . . ?
C24 C25 H25 120.6 . . ?
C27 C26 C25 120.0(4) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C27 C28 118.2(4) . . ?
C26 C27 H27 120.9 . . ?
C28 C27 H27 120.9 . . ?
N6 C28 C27 122.9(4) . . ?
N6 C28 H28 118.5 . . ?
C27 C28 H28 118.5 . . ?
C22 C29 H29A 109.5 . . ?
C22 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C22 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
F6 P1 F1 93.9(3) . . ?
F6 P1 F2 89.3(2) . . ?
F1 P1 F2 90.17(19) . . ?
F6 P1 F4 90.7(2) . . ?
F1 P1 F4 90.58(18) . . ?
F2 P1 F4 179.2(2) . . ?
F6 P1 F5 175.5(3) . . ?
F1 P1 F5 90.6(3) . . ?
F2 P1 F5 90.36(19) . . ?
F4 P1 F5 89.6(2) . . ?
F6 P1 F3 87.7(2) . . ?
F1 P1 F3 177.3(2) . . ?
F2 P1 F3 92.06(18) . . ?
F4 P1 F3 87.19(16) . . ?
F5 P1 F3 87.83(18) . . ?
F9 P2 F9 90.8(2) 2_556 . ?
F9 P2 F8 90.46(12) 2_556 2_556 ?
F9 P2 F8 90.41(12) . 2_556 ?
F9 P2 F8 90.40(12) 2_556 . ?
F9 P2 F8 90.46(12) . . ?
F8 P2 F8 178.77(18) 2_556 . ?
F9 P2 F7 179.06(14) 2_556 . ?
F9 P2 F7 90.10(13) . . ?
F8 P2 F7 89.93(11) 2_556 . ?
F8 P2 F7 89.19(11) . . ?
F9 P2 F7 90.10(13) 2_556 2_556 ?
F9 P2 F7 179.07(14) . 2_556 ?
F8 P2 F7 89.19(11) 2_556 2_556 ?
F8 P2 F7 89.93(11) . 2_556 ?
F7 P2 F7 89.06(17) . 2_556 ?
F11 P3 F11 179.32(18) 2 . ?
F11 P3 F13 90.34(9) 2 . ?
F11 P3 F13 90.34(9) . . ?
F11 P3 F12 89.66(9) 2 . ?
F11 P3 F12 89.66(9) . . ?
F13 P3 F12 180.0 . . ?
F11 P3 F10 89.85(12) 2 2 ?
F11 P3 F10 90.15(12) . 2 ?
F13 P3 F10 89.87(9) . 2 ?
F12 P3 F10 90.13(9) . 2 ?
F11 P3 F10 90.15(12) 2 . ?
F11 P3 F10 89.85(12) . . ?
F13 P3 F10 89.87(9) . . ?
F12 P3 F10 90.13(9) . . ?
F10 P3 F10 179.74(17) 2 . ?
H1A O1 H1B 103.4 . . ?
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
Cu N4 1.977(3) . ?
Cu N2 2.005(3) . ?
Cu N1 2.025(3) . ?
Cu N5 2.102(3) . ?
Cu N3 2.116(3) . ?
Cl1 C23 1.800(3) . ?
N1 C1 1.345(4) . ?
N1 C5 1.355(4) . ?
N2 C15 1.489(4) . ?
N2 C6 1.490(4) . ?
N2 C7 1.493(4) . ?
N3 C9 1.480(4) . ?
N3 C8 1.502(4) . ?
N3 C21 1.502(4) . ?
N4 C14 1.348(4) . ?
N4 C10 1.358(4) . ?
N5 C20 1.347(4) . ?
N5 C16 1.349(4) . ?
N6 C24 1.349(5) . ?
N6 C28 1.345(5) . ?
C1 C2 1.372(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.390(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.384(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.383(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.494(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.519(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.510(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.378(5) . ?
C11 C12 1.391(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.383(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.378(5) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.514(5) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.375(5) . ?
C17 C18 1.383(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.375(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.385(5) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.549(5) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C24 1.534(5) . ?
C22 C29 1.542(5) . ?
C22 C23 1.543(5) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.385(5) . ?
C25 C26 1.384(6) . ?
C25 H25 0.9300 . ?
C26 C27 1.372(7) . ?
C26 H26 0.9300 . ?
C27 C28 1.390(7) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
P1 F6 1.563(4) . ?
P1 F1 1.566(4) . ?
P1 F2 1.570(3) . ?
P1 F4 1.587(3) . ?
P1 F5 1.592(3) . ?
P1 F3 1.595(3) . ?
P2 F9 1.590(2) 2_556 ?
P2 F9 1.590(2) . ?
P2 F8 1.6100(19) 2_556 ?
P2 F8 1.610(2) . ?
P2 F7 1.611(2) . ?
P2 F7 1.611(2) 2_556 ?
P3 F11 1.594(2) 2 ?
P3 F11 1.594(2) . ?
P3 F13 1.598(3) . ?
P3 F12 1.600(3) . ?
P3 F10 1.6101(19) 2 ?
P3 F10 1.6101(19) . ?
O1 H1A 0.9346 . ?
O1 H1B 0.8968 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1A F1 0.93 2.51 2.762(5) 95.3 .
O1 H1B F7 0.90 2.13 2.994(4) 161.1 .
