#------------------------------------------------------------------------------
#$Date: 2016-03-24 17:11:17 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179680 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/02/7000289.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_7000289
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            'C28 H32 Cl0.83333 Cu F N3 O6.33333 P0.1666'
_chemical_formula_weight         629.14
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   23.3386(9)
_cell_length_b                   23.3386(9)
_cell_length_c                   28.0412(7)
_cell_measurement_reflns_used    95447
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      2.14
_cell_volume                     13227.5(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 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type
'Nonius Kappa-CCD area-detector diffractometer'
_diffrn_measurement_method       'two φ and two 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    0.0465
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            95447
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.14
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.881
_exptl_absorpt_correction_T_max  0.916
_exptl_absorpt_correction_T_min  0.810
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'translucent dark green'
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             5874
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.732
_refine_diff_density_min         -0.606
_refine_diff_density_rms         0.149
_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     400
_refine_ls_number_reflns         5545
_refine_ls_number_restraints     55
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0794
_refine_ls_R_factor_gt           0.0593
_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)+(0.1208P)²+33.6094P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1732
_refine_ls_wR_factor_ref         0.1853
_reflns_number_gt                4314
_reflns_number_total             5545
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b812298a.txt
_cod_data_source_block           yk57
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7000289
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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 0.68787(2) 0.79095(2) 0.133766(15) 0.02808(19) Uani 1 1 d . . .
P1 P 0.3333 0.6667 0.1667 0.0342(11) Uani 0.50 6 d SPU . .
P2 P 1.0000 1.0000 0.0000 0.0442(13) Uani 0.50 6 d SPDU . .
Cl1 Cl 1.0000 1.0000 0.1428(4) 0.061(2) Uani 0.50 3 d SPU . .
Cl2 Cl 0.94500(9) 0.76896(11) 0.16550(7) 0.0516(5) Uani 0.6667 1 d P . .
O1 O 0.59627(14) 0.74654(14) 0.15514(10) 0.0367(7) Uani 1 1 d . . .
O2 O 0.60179(17) 0.65618(15) 0.16973(11) 0.0445(8) Uani 1 1 d . . .
O3 O 0.69489(15) 0.88987(14) 0.13280(10) 0.0383(7) Uani 1 1 d . . .
H3A H 0.6712 0.9077 0.1406 0.046 Uiso 1 1 d R . .
H3B H 0.7368 0.9226 0.1391 0.046 Uiso 1 1 d R . .
O4 O 0.9915(6) 0.9409(6) 0.1258(4) 0.099(3) Uani 0.50 1 d PU . .
O5 O 1.0000 1.0000 0.1950(4) 0.052(3) Uani 0.50 3 d SP . .
O6 O 0.9487(4) 0.7103(4) 0.1701(3) 0.089(2) Uani 0.667 1 d PU . .
O7 O 0.9160(4) 0.7709(5) 0.1215(3) 0.102(2) Uani 0.667 1 d PU . .
O8 O 0.9103(3) 0.7753(4) 0.2041(2) 0.0736(17) Uani 0.667 1 d PU . .
O9 O 1.0108(2) 0.8283(3) 0.1645(2) 0.0619(16) Uani 0.666 1 d P . .
N1 N 0.66338(18) 0.77623(17) 0.06194(12) 0.0324(7) Uani 1 1 d . . .
N2 N 0.78177(17) 0.82282(17) 0.11575(11) 0.0330(7) Uani 1 1 d . . .
N3 N 0.72016(17) 0.78581(17) 0.20093(11) 0.0310(7) Uani 1 1 d . . .
H3 H 0.6894 0.7407 0.2096 0.037 Uiso 1 1 d R . .
F1 F 0.3157(6) 0.7074(5) 0.1319(4) 0.049(3) Uani 0.50 1 d PU . .
F2 F 0.9564(5) 1.0200(6) 0.0307(4) 0.054(3) Uani 0.50 1 d PDU . .
C1 C 0.6025(2) 0.7646(2) 0.04996(16) 0.0379(10) Uani 1 1 d . . .
H1 H 0.5732 0.7600 0.0742 0.045 Uiso 1 1 calc R . .
C2 C 0.5819(3) 0.7595(2) 0.00316(17) 0.0454(11) Uani 1 1 d . . .
H2 H 0.5396 0.7514 -0.0040 0.055 Uiso 1 1 calc R . .
C3 C 0.6254(3) 0.7666(2) -0.03270(17) 0.0520(13) Uani 1 1 d . . .
H3C H 0.6132 0.7642 -0.0645 0.062 Uiso 1 1 calc R . .
C4 C 0.6871(3) 0.7771(2) -0.02081(16) 0.0484(12) Uani 1 1 d . . .
H4 H 0.7163 0.7806 -0.0447 0.058 Uiso 1 1 calc R . .
C5 C 0.7058(2) 0.7826(2) 0.02689(15) 0.0394(10) Uani 1 1 d . . .
C6 C 0.7752(2) 0.8004(2) 0.04116(15) 0.0436(11) Uani 1 1 d . . .
C7 C 0.7780(2) 0.7653(2) 0.08779(15) 0.0404(10) Uani 1 1 d . . .
H7A H 0.7382 0.7233 0.0938 0.048 Uiso 1 1 calc R . .
H7B H 0.8172 0.7613 0.0905 0.048 Uiso 1 1 calc R . .
C8 C 0.8064(2) 0.8654(2) 0.07201(14) 0.0428(11) Uani 1 1 d . . .
H8A H 0.8542 0.8915 0.0699 0.051 Uiso 1 1 calc R . .
H8B H 0.7863 0.8926 0.0668 0.051 Uiso 1 1 calc R . .
C9 C 0.8176(3) 0.7983(3) 0.00065(19) 0.0646(16) Uani 1 1 d . . .
H9A H 0.7946 0.7561 -0.0150 0.097 Uiso 1 1 calc R . .
H9B H 0.8587 0.8048 0.0133 0.097 Uiso 1 1 calc R . .
H9C H 0.8263 0.8327 -0.0219 0.097 Uiso 1 1 calc R . .
C10 C 0.8240(2) 0.8461(2) 0.15841(14) 0.0359(9) Uani 1 1 d . . .
H10A H 0.8317 0.8893 0.1678 0.043 Uiso 1 1 calc R . .
H10B H 0.8664 0.8493 0.1520 0.043 Uiso 1 1 calc R . .
C11 C 0.7880(2) 0.7960(2) 0.19767(14) 0.0361(9) Uani 1 1 d . . .
H11A H 0.7862 0.7546 0.1903 0.043 Uiso 1 1 calc R . .
H11B H 0.8109 0.8124 0.2278 0.043 Uiso 1 1 calc R . .
C12 C 0.7131(2) 0.8317(2) 0.23475(13) 0.0320(9) Uani 1 1 d . . .
H12A H 0.6679 0.8231 0.2332 0.038 Uiso 1 1 calc R . .
H12B H 0.7418 0.8768 0.2242 0.038 Uiso 1 1 calc R . .
C13 C 0.7293(2) 0.8262(2) 0.28625(13) 0.0303(8) Uani 1 1 d . . .
C14 C 0.7868(2) 0.8762(2) 0.30867(14) 0.0317(8) Uani 1 1 d . . .
C15 C 0.8368(2) 0.9342(2) 0.28429(15) 0.0369(9) Uani 1 1 d . . .
H15 H 0.8320 0.9394 0.2519 0.044 Uiso 1 1 calc R . .
C16 C 0.8904(2) 0.9813(2) 0.30768(17) 0.0398(10) Uani 1 1 d . . .
H16 H 0.9218 1.0181 0.2910 0.048 Uiso 1 1 calc R . .
C17 C 0.9000(2) 0.9760(2) 0.35673(17) 0.0415(10) Uani 1 1 d . . .
H17 H 0.9369 1.0093 0.3722 0.050 Uiso 1 1 calc R . .
C18 C 0.8549(2) 0.9220(2) 0.38132(16) 0.0378(10) Uani 1 1 d . . .
H18 H 0.8616 0.9184 0.4136 0.045 Uiso 1 1 calc R . .
C19 C 0.79750(19) 0.8708(2) 0.35847(14) 0.0314(8) Uani 1 1 d . . .
C20 C 0.7513(2) 0.8152(2) 0.38384(14) 0.0317(8) Uani 1 1 d . . .
H20 H 0.7584 0.8121 0.4161 0.038 Uiso 1 1 calc R . .
C21 C 0.69551(19) 0.7648(2) 0.36265(13) 0.0301(8) Uani 1 1 d . . .
C22 C 0.6491(2) 0.7081(2) 0.38895(14) 0.0342(9) Uani 1 1 d . . .
H22 H 0.6564 0.7048 0.4212 0.041 Uiso 1 1 calc R . .
C23 C 0.5942(2) 0.6585(2) 0.36748(16) 0.0391(10) Uani 1 1 d . . .
H23 H 0.5646 0.6217 0.3850 0.047 Uiso 1 1 calc R . .
C24 C 0.5823(2) 0.6633(2) 0.31839(16) 0.0389(10) Uani 1 1 d . . .
H24 H 0.5451 0.6292 0.3038 0.047 Uiso 1 1 calc R . .
C25 C 0.6248(2) 0.7172(2) 0.29263(14) 0.0339(9) Uani 1 1 d . . .
H25 H 0.6150 0.7200 0.2609 0.041 Uiso 1 1 calc R . .
C26 C 0.68366(19) 0.7696(2) 0.31257(14) 0.0302(8) Uani 1 1 d . . .
C27 C 0.5710(2) 0.6872(2) 0.16832(14) 0.0364(9) Uani 1 1 d . . .
C28 C 0.4994(2) 0.6534(2) 0.18436(17) 0.0491(12) Uani 1 1 d . . .
H28A H 0.4975 0.6615 0.2177 0.074 Uiso 1 1 calc R . .
H28B H 0.4790 0.6067 0.1789 0.074 Uiso 1 1 calc R . .
H28C H 0.4762 0.6707 0.1666 0.074 Uiso 1 1 calc 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'
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'
Cl Cl 0.1484 0.1585 '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
O1 Cu N2 170.31(13) . . ?
O1 Cu N3 91.37(13) . . ?
N2 Cu N3 83.53(13) . . ?
O1 Cu N1 94.16(13) . . ?
N2 Cu N1 88.63(13) . . ?
N3 Cu N1 163.54(13) . . ?
O1 Cu O3 92.73(12) . . ?
N2 Cu O3 96.46(13) . . ?
N3 Cu O3 103.43(12) . . ?
N1 Cu O3 91.79(12) . . ?
F1 P1 F1 95.2(6) 15 . ?
F1 P1 F1 84.8(6) 15 14_455 ?
F1 P1 F1 95.2(6) . 14_455 ?
F1 P1 F1 84.8(6) 15 13_565 ?
F1 P1 F1 179.994(3) . 13_565 ?
F1 P1 F1 84.8(6) 14_455 13_565 ?
F1 P1 F1 95.2(6) 15 2_665 ?
F1 P1 F1 84.8(6) . 2_665 ?
F1 P1 F1 179.998(3) 14_455 2_665 ?
F1 P1 F1 95.2(6) 13_565 2_665 ?
F1 P1 F1 179.994(2) 15 3_565 ?
F1 P1 F1 84.8(6) . 3_565 ?
F1 P1 F1 95.2(6) 14_455 3_565 ?
F1 P1 F1 95.2(6) 13_565 3_565 ?
F1 P1 F1 84.8(6) 2_665 3_565 ?
F2 P2 F2 87.1(6) 10_775 2_765 ?
F2 P2 F2 92.9(6) 10_775 12_655 ?
F2 P2 F2 87.1(6) 2_765 12_655 ?
F2 P2 F2 179.995(3) 10_775 . ?
F2 P2 F2 92.9(6) 2_765 . ?
F2 P2 F2 87.1(6) 12_655 . ?
F2 P2 F2 87.1(6) 10_775 3_675 ?
F2 P2 F2 92.9(6) 2_765 3_675 ?
F2 P2 F2 179.995(2) 12_655 3_675 ?
F2 P2 F2 92.9(6) . 3_675 ?
F2 P2 F2 92.9(6) 10_775 11_565 ?
F2 P2 F2 180.0(9) 2_765 11_565 ?
F2 P2 F2 92.9(6) 12_655 11_565 ?
F2 P2 F2 87.1(6) . 11_565 ?
F2 P2 F2 87.1(6) 3_675 11_565 ?
O4 Cl1 O4 108.6(6) . 2_765 ?
O4 Cl1 O4 108.6(6) . 3_675 ?
O4 Cl1 O4 108.6(6) 2_765 3_675 ?
O4 Cl1 O5 110.3(6) . . ?
O4 Cl1 O5 110.3(6) 2_765 . ?
O4 Cl1 O5 110.3(6) 3_675 . ?
O8 Cl2 O7 111.0(4) . . ?
O8 Cl2 O6 110.4(4) . . ?
O7 Cl2 O6 111.6(5) . . ?
O8 Cl2 O9 107.6(4) . . ?
O7 Cl2 O9 104.2(5) . . ?
O6 Cl2 O9 111.9(4) . . ?
C27 O1 Cu 117.5(3) . . ?
Cu O3 H3A 139.1 . . ?
Cu O3 H3B 111.1 . . ?
H3A O3 H3B 102.9 . . ?
C1 N1 C5 118.8(4) . . ?
C1 N1 Cu 116.8(3) . . ?
C5 N1 Cu 124.2(3) . . ?
C10 N2 C8 117.2(3) . . ?
C10 N2 C7 118.6(3) . . ?
C8 N2 C7 89.8(3) . . ?
C10 N2 Cu 109.9(2) . . ?
C8 N2 Cu 116.1(3) . . ?
C7 N2 Cu 103.5(3) . . ?
C11 N3 C12 114.5(3) . . ?
C11 N3 Cu 109.1(2) . . ?
C12 N3 Cu 111.3(2) . . ?
C11 N3 H3 110.2 . . ?
C12 N3 H3 109.4 . . ?
Cu N3 H3 101.5 . . ?
N1 C1 C2 122.6(4) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C3 C2 C1 118.6(5) . . ?
C3 C2 H2 120.7 . . ?
C1 C2 H2 120.7 . . ?
C4 C3 C2 119.1(4) . . ?
C4 C3 H3C 120.4 . . ?
C2 C3 H3C 120.4 . . ?
C3 C4 C5 120.2(5) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
N1 C5 C4 120.6(4) . . ?
N1 C5 C6 117.7(4) . . ?
C4 C5 C6 121.6(4) . . ?
C5 C6 C9 114.7(4) . . ?
C5 C6 C7 113.5(4) . . ?
C9 C6 C7 114.2(4) . . ?
C5 C6 C8 109.1(4) . . ?
C9 C6 C8 116.4(4) . . ?
C7 C6 C8 85.6(3) . . ?
N2 C7 C6 88.2(3) . . ?
N2 C7 H7A 114.0 . . ?
C6 C7 H7A 114.0 . . ?
N2 C7 H7B 114.0 . . ?
C6 C7 H7B 114.0 . . ?
H7A C7 H7B 111.2 . . ?
N2 C8 C6 88.4(3) . . ?
N2 C8 H8A 113.9 . . ?
C6 C8 H8A 113.9 . . ?
N2 C8 H8B 113.9 . . ?
C6 C8 H8B 113.9 . . ?
H8A C8 H8B 111.1 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 C11 107.2(3) . . ?
N2 C10 H10A 110.3 . . ?
C11 C10 H10A 110.3 . . ?
N2 C10 H10B 110.3 . . ?
C11 C10 H10B 110.3 . . ?
H10A C10 H10B 108.5 . . ?
N3 C11 C10 107.8(3) . . ?
N3 C11 H11A 110.2 . . ?
C10 C11 H11A 110.2 . . ?
N3 C11 H11B 110.2 . . ?
C10 C11 H11B 110.2 . . ?
H11A C11 H11B 108.5 . . ?
N3 C12 C13 114.8(3) . . ?
N3 C12 H12A 108.6 . . ?
C13 C12 H12A 108.6 . . ?
N3 C12 H12B 108.6 . . ?
C13 C12 H12B 108.6 . . ?
H12A C12 H12B 107.5 . . ?
C14 C13 C26 119.9(3) . . ?
C14 C13 C12 121.9(4) . . ?
C26 C13 C12 118.1(4) . . ?
C13 C14 C19 119.7(4) . . ?
C13 C14 C15 123.6(4) . . ?
C19 C14 C15 116.7(4) . . ?
C16 C15 C14 121.2(4) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C15 C16 C17 121.7(4) . . ?
C15 C16 H16 119.2 . . ?
C17 C16 H16 119.2 . . ?
C18 C17 C16 119.6(4) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C17 C18 C19 121.1(4) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 H18 119.4 . . ?
C20 C19 C18 121.0(4) . . ?
C20 C19 C14 119.3(4) . . ?
C18 C19 C14 119.6(4) . . ?
C21 C20 C19 122.3(4) . . ?
C21 C20 H20 118.9 . . ?
C19 C20 H20 118.9 . . ?
C20 C21 C22 121.6(4) . . ?
C20 C21 C26 119.2(4) . . ?
C22 C21 C26 119.2(4) . . ?
C23 C22 C21 120.9(4) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C22 C23 C24 119.9(4) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C25 C24 C23 120.6(4) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C24 C25 C26 122.2(4) . . ?
C24 C25 H25 118.9 . . ?
C26 C25 H25 118.9 . . ?
C13 C26 C25 123.3(4) . . ?
C13 C26 C21 119.5(4) . . ?
C25 C26 C21 117.1(4) . . ?
O2 C27 O1 123.9(4) . . ?
O2 C27 C28 119.6(4) . . ?
O1 C27 C28 116.6(4) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
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 O1 1.946(3) . ?
Cu N2 1.995(3) . ?
Cu N3 2.054(3) . ?
Cu N1 2.075(3) . ?
Cu O3 2.231(3) . ?
P1 F1 1.555(10) 15 ?
P1 F1 1.555(10) . ?
P1 F1 1.555(11) 14_455 ?
P1 F1 1.555(11) 13_565 ?
P1 F1 1.555(10) 2_665 ?
P1 F1 1.555(11) 3_565 ?
P2 F2 1.571(8) 10_775 ?
P2 F2 1.571(8) 2_765 ?
P2 F2 1.571(8) 12_655 ?
P2 F2 1.571(8) . ?
P2 F2 1.571(8) 3_675 ?
P2 F2 1.571(8) 11_565 ?
Cl1 O4 1.378(12) . ?
Cl1 O4 1.378(12) 2_765 ?
Cl1 O4 1.378(12) 3_675 ?
Cl1 O5 1.463(14) . ?
Cl2 O8 1.404(6) . ?
Cl2 O7 1.419(8) . ?
Cl2 O6 1.420(7) . ?
Cl2 O9 1.466(5) . ?
O1 C27 1.259(5) . ?
O2 C27 1.250(5) . ?
O3 H3A 0.8703 . ?
O3 H3B 0.9072 . ?
N1 C1 1.350(5) . ?
N1 C5 1.350(6) . ?
N2 C10 1.471(5) . ?
N2 C8 1.500(5) . ?
N2 C7 1.518(5) . ?
N3 C11 1.481(5) . ?
N3 C12 1.501(5) . ?
N3 H3 0.9619 . ?
C1 C2 1.382(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.379(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.374(7) . ?
C3 H3C 0.9300 . ?
C4 C5 1.393(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.510(7) . ?
C6 C9 1.524(6) . ?
C6 C7 1.561(6) . ?
C6 C8 1.573(6) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.517(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.515(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.412(6) . ?
C13 C26 1.420(6) . ?
C14 C19 1.435(5) . ?
C14 C15 1.442(6) . ?
C15 C16 1.352(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.409(7) . ?
C16 H16 0.9300 . ?
C17 C18 1.358(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.426(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.398(6) . ?
C20 C21 1.378(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.426(6) . ?
C21 C26 1.447(5) . ?
C22 C23 1.364(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.420(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.356(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.420(6) . ?
C25 H25 0.9300 . ?
C27 C28 1.516(6) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
