#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/95/4309583.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_4309583
loop_
_publ_author_name
'Martha Baskett'
'Paul M. Lahti'
'Armando Paduan-Filho'
'Nei F. Oliveira'
_publ_contact_author_address
;
[a]Department of Chemistry, University of Massachusetts,
Amherst, MA  01003 USA
[b]Instituto de Fisica, Universidade de Sao Paulo, S. P., 
Brazil
;
_publ_contact_author_email       'lahti@chem.umass.edu '
_publ_contact_author_fax         '1-413-545-4490 '
_publ_contact_author_name
;
Martha Baskett, Paul M. Lahti,[a] 
Armando Paduan-Filho, Nei F. Oliveira Jr. [b]
;
_publ_contact_author_phone       '1-413-545-4890 '
_publ_section_title
;
Cyclic M2(RL)2 Coordination Complexes of
5-(3-[N-tert-Butyl-N-aminoxyl]phenyl)pyrimidine with Paramagnetic
Transition Metal Dications
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6725
_journal_page_last               6735
_journal_paper_doi               10.1021/ic050435t
_journal_volume                  44
_journal_year                    2005
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C25 H19 Cu1 F12 N2 O5'
_chemical_formula_sum            'C25 H19 Cu F12 N2 O5'
_chemical_formula_weight         718.96
_chemical_melting_point          109.5(5)
_chemical_name_common            MB4147
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_date             2005-05-12T21:41:39-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                91.8560(10)
_cell_angle_beta                 94.6500(10)
_cell_angle_gamma                113.8650(10)
_cell_formula_units_Z            2
_cell_length_a                   10.35900(10)
_cell_length_b                   10.40400(10)
_cell_length_c                   14.8870(2)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    293
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_measurement_wavelength     0.71073
_cell_volume                     1458.69(3)
_computing_cell_refinement       Denzo/HKL
_computing_data_collection       Denzo/HKL
_computing_data_reduction        Denzo/HKL
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.0637107
_diffrn_orient_matrix_UB_12      -0.0760317
_diffrn_orient_matrix_UB_13      0.0353992
_diffrn_orient_matrix_UB_21      0.0085327
_diffrn_orient_matrix_UB_22      0.0721875
_diffrn_orient_matrix_UB_23      0.048789
_diffrn_orient_matrix_UB_31      -0.0844444
_diffrn_orient_matrix_UB_32      0.0105284
_diffrn_orient_matrix_UB_33      -0.030526
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0158
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12802
_diffrn_reflns_theta_full        13.75
_diffrn_reflns_theta_max         27.9
_diffrn_reflns_theta_min         4.1
_exptl_absorpt_coefficient_mu    0.864
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.29
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     594
_refine_ls_number_reflns         6921
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0326
_refine_ls_shift/su_max          0.514
_refine_ls_shift/su_mean         0.021
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0455P)²+0.3855P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0813
_refine_ls_wR_factor_ref         0.0874
_reflns_number_gt                5864
_reflns_number_total             6921
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050435tsi20050701_125844.cif
_cod_data_source_block           '_Baskett_Cu_Model-Complex_293K'
_cod_depositor_comments
;
The following automatic conversions were performed:
_chemical_melting_point value '109-110' changed to '109.5(5)' - took
average value and fixed precision.
Automatic conversion script
Id: cif_fix_values 1391 2010-09-07 12:51:13Z saulius 
;
_cod_original_cell_volume        1458.73(3)
_cod_original_formula_sum        'C25 H19 Cu1 F12 N2 O5'
_cod_database_code               4309583
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.093739(19) 0.756724(19) 0.675685(12) 0.03276(7) Uani 1 1 d . . .
O1 O -0.09980(11) 0.61803(11) 0.69126(7) 0.0347(2) Uani 1 1 d . . .
O2 O 0.10922(14) 0.94100(14) 0.77796(9) 0.0505(3) Uani 1 1 d . . .
O3 O 0.28204(14) 0.90236(14) 0.64767(9) 0.0500(3) Uani 1 1 d . . .
O4 O 0.16973(12) 0.69979(13) 0.78274(7) 0.0396(3) Uani 1 1 d . . .
O5 O 0.18332(13) 0.61352(14) 0.59707(8) 0.0452(3) Uani 1 1 d . . .
N1 N -0.13231(14) 0.54557(14) 0.76149(8) 0.0347(3) Uani 1 1 d . . .
N2 N 0.00292(14) 0.79317(13) 0.56313(9) 0.0344(3) Uani 1 1 d . . .
C1 C -0.20477(19) 0.5938(2) 0.83128(12) 0.0443(4) Uani 1 1 d . . .
C2 C -0.3432(2) 0.4705(3) 0.84677(19) 0.0617(5) Uani 1 1 d . . .
C3 C -0.1020(3) 0.6523(3) 0.91773(14) 0.0581(5) Uani 1 1 d . . .
C4 C -0.2391(3) 0.7122(3) 0.79326(18) 0.0614(6) Uani 1 1 d . . .
C5 C -0.10244(16) 0.42434(16) 0.76358(10) 0.0343(3) Uani 1 1 d . . .
C6 C -0.06391(17) 0.37933(16) 0.68471(10) 0.0341(3) Uani 1 1 d . . .
C7 C -0.02790(18) 0.26470(17) 0.68287(10) 0.0365(3) Uani 1 1 d . . .
C8 C -0.0331(2) 0.1923(2) 0.76098(12) 0.0467(4) Uani 1 1 d . . .
C9 C -0.0729(2) 0.2360(2) 0.83869(12) 0.0517(5) Uani 1 1 d . . .
C10 C -0.1066(2) 0.3514(2) 0.84151(11) 0.0446(4) Uani 1 1 d . . .
C11 C -0.10513(19) 0.83360(18) 0.56128(12) 0.0411(4) Uani 1 1 d . . .
C12 C -0.1713(2) 0.8510(2) 0.48133(13) 0.0454(4) Uani 1 1 d . . .
C13 C -0.1280(2) 0.82190(19) 0.40071(12) 0.0430(4) Uani 1 1 d . . .
C14 C -0.01835(18) 0.77699(16) 0.40101(10) 0.0353(3) Uani 1 1 d . . .
C15 C 0.04557(18) 0.76753(17) 0.48460(10) 0.0356(3) Uani 1 1 d . . .
C16 C 0.3807(2) 0.5664(3) 0.57013(16) 0.0630(6) Uani 1 1 d . . .
C17 C 0.28755(19) 0.6009(2) 0.63352(13) 0.0446(4) Uani 1 1 d . A .
C18 C 0.3325(2) 0.6152(3) 0.72675(14) 0.0567(5) Uani 1 1 d . . .
C19 C 0.26935(18) 0.6591(2) 0.79112(12) 0.0436(4) Uani 1 1 d . A .
C20 C 0.3246(3) 0.6624(3) 0.88990(15) 0.0692(7) Uani 1 1 d . . .
C21 C 0.5229(3) 1.0495(4) 0.6700(2) 0.0942(10) Uani 1 1 d . . .
C22 C 0.3745(2) 0.9929(2) 0.70237(15) 0.0553(5) Uani 1 1 d . . .
C23 C 0.3596(2) 1.0476(2) 0.78457(16) 0.0642(6) Uani 1 1 d . . .
C24 C 0.2278(2) 1.0144(2) 0.81651(13) 0.0519(4) Uani 1 1 d . A .
C25 C 0.2297(3) 1.0786(3) 0.91218(19) 0.0818(8) Uani 1 1 d . . .
F1 F 0.4300(5) 0.4747(6) 0.6040(3) 0.0976(17) Uani 0.718(11) 1 d P A 1
F2 F 0.4904(7) 0.6767(6) 0.5559(6) 0.119(3) Uani 0.718(11) 1 d P A 1
F3 F 0.3085(6) 0.5006(4) 0.4944(3) 0.0813(12) Uani 0.718(11) 1 d P A 1
F1B F 0.3916(14) 0.7963(6) 0.9248(5) 0.153(4) Uani 0.579(10) 1 d P A 2
F2B F 0.2202(6) 0.6057(13) 0.9389(4) 0.128(4) Uani 0.579(10) 1 d P A 2
F3B F 0.4119(11) 0.6085(13) 0.9059(3) 0.124(3) Uani 0.579(10) 1 d P A 2
F4 F 0.5170(8) 1.060(2) 0.5825(4) 0.216(7) Uani 0.573(11) 1 d P A 1
F5 F 0.5823(10) 0.9589(12) 0.6850(18) 0.205(6) Uani 0.573(11) 1 d P A 1
F6 F 0.6091(8) 1.1627(10) 0.7070(9) 0.146(4) Uani 0.573(11) 1 d P A 1
F4B F 0.3056(10) 1.2105(6) 0.9256(5) 0.159(3) Uani 0.713(11) 1 d P A 2
F5B F 0.2772(12) 1.0154(12) 0.9746(2) 0.156(3) Uani 0.713(11) 1 d P A 2
F6B F 0.1034(6) 1.0601(6) 0.9311(3) 0.1029(17) Uani 0.713(11) 1 d P A 2
F7 F 0.2368(19) 1.2133(15) 0.8923(10) 0.150(7) Uani 0.282(11) 1 d P A 1
F8 F 0.3493(13) 1.122(2) 0.9553(8) 0.118(5) Uani 0.282(11) 1 d P A 1
F9 F 0.130(2) 1.014(2) 0.9562(11) 0.187(11) Uani 0.282(11) 1 d P A 1
F7B F 0.5448(16) 1.1638(16) 0.6302(18) 0.189(6) Uani 0.421(10) 1 d P A 2
F8B F 0.6219(9) 1.083(3) 0.7398(9) 0.174(7) Uani 0.421(10) 1 d P A 2
F9B F 0.5451(10) 0.9659(11) 0.6215(10) 0.113(4) Uani 0.421(10) 1 d P A 2
F10 F 0.301(3) 0.5272(10) 0.9075(6) 0.194(7) Uani 0.427(11) 1 d P A 1
F11 F 0.4551(7) 0.720(2) 0.9040(5) 0.161(6) Uani 0.427(11) 1 d P A 1
F12 F 0.2726(15) 0.707(2) 0.9464(4) 0.131(5) Uani 0.427(11) 1 d P A 1
F10B F 0.5092(14) 0.665(2) 0.5803(15) 0.114(6) Uani 0.287(11) 1 d P A 2
F11B F 0.3965(19) 0.4560(11) 0.5867(16) 0.169(9) Uani 0.287(11) 1 d P A 2
F12B F 0.344(2) 0.573(3) 0.4827(9) 0.162(8) Uani 0.287(11) 1 d P A 2
H2A H -0.399(3) 0.442(3) 0.7942(19) 0.069(8) Uiso 1 1 d . . .
H2B H -0.330(3) 0.390(3) 0.8680(17) 0.067(7) Uiso 1 1 d . . .
H2C H -0.393(3) 0.505(3) 0.8869(19) 0.085(8) Uiso 1 1 d . . .
H3A H -0.081(3) 0.583(3) 0.948(2) 0.094(10) Uiso 1 1 d . . .
H3B H -0.145(3) 0.690(3) 0.958(2) 0.084(8) Uiso 1 1 d . . .
H3C H -0.015(3) 0.727(3) 0.9057(18) 0.078(8) Uiso 1 1 d . . .
H4A H -0.297(3) 0.683(3) 0.7367(19) 0.072(8) Uiso 1 1 d . . .
H4B H -0.287(3) 0.740(3) 0.8363(18) 0.072(7) Uiso 1 1 d . . .
H4C H -0.158(3) 0.796(3) 0.7815(16) 0.065(7) Uiso 1 1 d . . .
H6 H -0.060(2) 0.427(2) 0.6330(14) 0.045(5) Uiso 1 1 d . . .
H8 H -0.016(2) 0.108(2) 0.7578(14) 0.052(6) Uiso 1 1 d . . .
H9 H -0.075(2) 0.187(2) 0.8899(16) 0.059(6) Uiso 1 1 d . . .
H10 H -0.131(2) 0.383(2) 0.8958(14) 0.042(5) Uiso 1 1 d . . .
H11 H -0.132(2) 0.851(2) 0.6168(14) 0.046(5) Uiso 1 1 d . . .
H12 H -0.250(2) 0.874(2) 0.4824(14) 0.049(5) Uiso 1 1 d . . .
H13 H -0.173(2) 0.832(2) 0.3495(15) 0.054(6) Uiso 1 1 d . . .
H15 H 0.125(2) 0.746(2) 0.4875(13) 0.042(5) Uiso 1 1 d . . .
H18 H 0.401(3) 0.593(3) 0.7454(17) 0.074(8) Uiso 1 1 d . . .
H23 H 0.440(3) 1.109(3) 0.822(2) 0.093(9) Uiso 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_number_in_cell
C 50
H 38
Cu 2
F 24
N 4
O 10
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
O4 Cu1 N2 173.83(5) . . ?
O4 Cu1 O1 90.77(5) . . ?
N2 Cu1 O1 84.53(5) . . ?
O4 Cu1 O3 95.20(5) . . ?
N2 Cu1 O3 89.48(6) . . ?
O1 Cu1 O3 174.01(5) . . ?
O4 Cu1 O2 81.70(5) . . ?
N2 Cu1 O2 102.99(5) . . ?
O1 Cu1 O2 99.71(5) . . ?
O3 Cu1 O2 81.66(5) . . ?
O4 Cu1 O5 84.33(4) . . ?
N2 Cu1 O5 92.64(5) . . ?
O1 Cu1 O5 101.05(5) . . ?
O3 Cu1 O5 79.13(5) . . ?
O2 Cu1 O5 155.05(5) . . ?
N1 O1 Cu1 123.88(9) . . ?
C24 O2 Cu1 116.62(12) . . ?
C22 O3 Cu1 126.63(13) . . ?
C19 O4 Cu1 128.65(11) . . ?
C17 O5 Cu1 117.57(11) . . ?
O1 N1 C5 116.56(12) . . ?
O1 N1 C1 117.34(13) . . ?
C5 N1 C1 126.03(13) . . ?
C15 N2 C11 118.54(14) . . ?
C15 N2 Cu1 118.02(11) . . ?
C11 N2 Cu1 123.30(11) . . ?
N1 C1 C4 107.79(15) . . ?
N1 C1 C2 108.84(16) . . ?
C4 C1 C2 109.06(18) . . ?
N1 C1 C3 109.06(15) . . ?
C4 C1 C3 108.7(2) . . ?
C2 C1 C3 113.21(18) . . ?
C1 C2 H2A 109.0(17) . . ?
C1 C2 H2B 113.5(15) . . ?
H2A C2 H2B 107(2) . . ?
C1 C2 H2C 108.2(17) . . ?
H2A C2 H2C 107(2) . . ?
H2B C2 H2C 113(2) . . ?
C1 C3 H3A 114.1(19) . . ?
C1 C3 H3B 108.2(17) . . ?
H3A C3 H3B 106(2) . . ?
C1 C3 H3C 111.3(16) . . ?
H3A C3 H3C 110(2) . . ?
H3B C3 H3C 107(2) . . ?
C1 C4 H4A 111.8(16) . . ?
C1 C4 H4B 107.7(15) . . ?
H4A C4 H4B 110(2) . . ?
C1 C4 H4C 115.4(15) . . ?
H4A C4 H4C 105(2) . . ?
H4B C4 H4C 107(2) . . ?
C6 C5 C10 119.48(15) . . ?
C6 C5 N1 117.77(14) . . ?
C10 C5 N1 122.73(14) . . ?
C7 C6 C5 120.89(14) . . ?
C7 C6 H6 118.8(12) . . ?
C5 C6 H6 120.3(12) . . ?
C6 C7 C8 119.11(15) . . ?
C6 C7 C14 119.59(14) . 2_566 ?
C8 C7 C14 121.28(15) . 2_566 ?
C9 C8 C7 119.87(17) . . ?
C9 C8 H8 121.3(13) . . ?
C7 C8 H8 118.6(13) . . ?
C10 C9 C8 121.37(17) . . ?
C10 C9 H9 119.9(14) . . ?
C8 C9 H9 118.8(14) . . ?
C9 C10 C5 119.27(16) . . ?
C9 C10 H10 121.0(12) . . ?
C5 C10 H10 119.7(12) . . ?
N2 C11 C12 121.97(16) . . ?
N2 C11 H11 116.2(12) . . ?
C12 C11 H11 121.8(12) . . ?
C11 C12 C13 118.97(17) . . ?
C11 C12 H12 119.7(13) . . ?
C13 C12 H12 121.1(13) . . ?
C12 C13 C14 120.01(16) . . ?
C12 C13 H13 117.9(14) . . ?
C14 C13 H13 122.0(14) . . ?
C15 C14 C13 117.05(15) . . ?
C15 C14 C7 119.89(14) . 2_566 ?
C13 C14 C7 123.03(14) . 2_566 ?
N2 C15 C14 123.39(15) . . ?
N2 C15 H15 117.1(12) . . ?
C14 C15 H15 119.4(12) . . ?
F11B C16 F2 118.5(8) . . ?
F11B C16 F3 87.3(11) . . ?
F2 C16 F3 111.2(5) . . ?
F11B C16 F10B 104.4(11) . . ?
F2 C16 F10B 19.6(13) . . ?
F3 C16 F10B 126.8(9) . . ?
F11B C16 F12B 113.6(12) . . ?
F2 C16 F12B 82.2(11) . . ?
F3 C16 F12B 32.0(12) . . ?
F10B C16 F12B 100.6(13) . . ?
F11B C16 F1 16.8(10) . . ?
F2 C16 F1 106.2(4) . . ?
F3 C16 F1 102.9(3) . . ?
F10B C16 F1 89.8(10) . . ?
F12B C16 F1 125.8(11) . . ?
F11B C16 C17 113.6(7) . . ?
F2 C16 C17 111.9(3) . . ?
F3 C16 C17 111.8(3) . . ?
F10B C16 C17 110.1(8) . . ?
F12B C16 C17 113.3(7) . . ?
F1 C16 C17 112.2(3) . . ?
O5 C17 C18 127.69(17) . . ?
O5 C17 C16 116.10(17) . . ?
C18 C17 C16 116.21(17) . . ?
C19 C18 C17 123.28(17) . . ?
C19 C18 H18 116.9(18) . . ?
C17 C18 H18 119.8(18) . . ?
O4 C19 C18 130.16(17) . . ?
O4 C19 C20 112.35(16) . . ?
C18 C19 C20 117.49(17) . . ?
F12 C20 F11 109.6(7) . . ?
F12 C20 F3B 125.3(4) . . ?
F11 C20 F3B 50.6(7) . . ?
F12 C20 F2B 45.1(6) . . ?
F11 C20 F2B 135.9(6) . . ?
F3B C20 F2B 108.5(5) . . ?
F12 C20 F1B 60.1(6) . . ?
F11 C20 F1B 58.6(6) . . ?
F3B C20 F1B 105.0(5) . . ?
F2B C20 F1B 104.5(5) . . ?
F12 C20 F10 107.4(7) . . ?
F11 C20 F10 100.7(8) . . ?
F3B C20 F10 50.5(7) . . ?
F2B C20 F10 67.2(7) . . ?
F1B C20 F10 142.4(5) . . ?
F12 C20 C19 117.4(4) . . ?
F11 C20 C19 113.3(5) . . ?
F3B C20 C19 117.1(3) . . ?
F2B C20 C19 110.8(3) . . ?
F1B C20 C19 110.0(3) . . ?
F10 C20 C19 107.0(4) . . ?
F9B C21 F6 128.3(5) . . ?
F9B C21 F7B 110.6(8) . . ?
F6 C21 F7B 60.9(7) . . ?
F9B C21 F4 60.6(7) . . ?
F6 C21 F4 108.3(7) . . ?
F7B C21 F4 54.4(7) . . ?
F9B C21 F5 46.3(6) . . ?
F6 C21 F5 105.0(7) . . ?
F7B C21 F5 140.4(7) . . ?
F4 C21 F5 105.4(8) . . ?
F9B C21 F8B 104.8(8) . . ?
F6 C21 F8B 46.9(7) . . ?
F7B C21 F8B 106.7(8) . . ?
F4 C21 F8B 137.8(7) . . ?
F5 C21 F8B 63.3(8) . . ?
F9B C21 C22 114.6(4) . . ?
F6 C21 C22 116.0(4) . . ?
F7B C21 C22 109.2(6) . . ?
F4 C21 C22 111.4(5) . . ?
F5 C21 C22 110.0(5) . . ?
F8B C21 C22 110.6(6) . . ?
O3 C22 C23 129.1(2) . . ?
O3 C22 C21 113.2(2) . . ?
C23 C22 C21 117.7(2) . . ?
C22 C23 C24 122.56(19) . . ?
C22 C23 H23 120.2(19) . . ?
C24 C23 H23 117.3(19) . . ?
O2 C24 C23 128.24(19) . . ?
O2 C24 C25 115.6(2) . . ?
C23 C24 C25 116.2(2) . . ?
F9 C25 F8 114.8(10) . . ?
F9 C25 F4B 123.5(10) . . ?
F8 C25 F4B 60.0(7) . . ?
F9 C25 F6B 33.8(16) . . ?
F8 C25 F6B 135.5(6) . . ?
F4B C25 F6B 106.0(5) . . ?
F9 C25 F5B 72.7(14) . . ?
F8 C25 F5B 51.3(7) . . ?
F4B C25 F5B 107.1(5) . . ?
F6B C25 F5B 105.6(5) . . ?
F9 C25 F7 112.6(16) . . ?
F8 C25 F7 96.1(9) . . ?
F4B C25 F7 36.2(5) . . ?
F6B C25 F7 82.2(7) . . ?
F5B C25 F7 141.0(5) . . ?
F9 C25 C24 117.4(7) . . ?
F8 C25 C24 111.9(5) . . ?
F4B C25 C24 115.0(4) . . ?
F6B C25 C24 112.0(3) . . ?
F5B C25 C24 110.5(3) . . ?
F7 C25 C24 101.0(6) . . ?
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 O4 1.9353(11) . ?
Cu1 N2 1.9775(13) . ?
Cu1 O1 1.9777(11) . ?
Cu1 O3 2.0140(13) . ?
Cu1 O2 2.3542(13) . ?
Cu1 O5 2.3733(12) . ?
O1 N1 1.2952(17) . ?
O2 C24 1.233(2) . ?
O3 C22 1.250(2) . ?
O4 C19 1.263(2) . ?
O5 C17 1.226(2) . ?
N1 C5 1.416(2) . ?
N1 C1 1.514(2) . ?
N2 C15 1.339(2) . ?
N2 C11 1.344(2) . ?
C1 C4 1.526(3) . ?
C1 C2 1.530(3) . ?
C1 C3 1.537(3) . ?
C2 H2A 0.90(3) . ?
C2 H2B 0.96(3) . ?
C2 H2C 0.97(3) . ?
C3 H3A 0.95(3) . ?
C3 H3B 0.94(3) . ?
C3 H3C 0.96(3) . ?
C4 H4A 0.96(3) . ?
C4 H4B 0.95(3) . ?
C4 H4C 0.97(3) . ?
C5 C6 1.396(2) . ?
C5 C10 1.401(2) . ?
C6 C7 1.386(2) . ?
C6 H6 0.93(2) . ?
C7 C8 1.399(2) . ?
C7 C14 1.485(2) 2_566 ?
C8 C9 1.383(3) . ?
C8 H8 0.96(2) . ?
C9 C10 1.379(3) . ?
C9 H9 0.93(2) . ?
C10 H10 0.95(2) . ?
C11 C12 1.379(3) . ?
C11 H11 0.93(2) . ?
C12 C13 1.381(3) . ?
C12 H12 0.94(2) . ?
C13 C14 1.392(2) . ?
C13 H13 0.89(2) . ?
C14 C15 1.387(2) . ?
C14 C7 1.485(2) 2_566 ?
C15 H15 0.94(2) . ?
C16 F11B 1.253(13) . ?
C16 F2 1.285(6) . ?
C16 F3 1.302(5) . ?
C16 F10B 1.304(15) . ?
C16 F12B 1.339(15) . ?
C16 F1 1.345(5) . ?
C16 C17 1.535(3) . ?
C17 C18 1.411(3) . ?
C18 C19 1.368(3) . ?
C18 H18 0.86(3) . ?
C19 C20 1.528(3) . ?
C20 F12 1.209(6) . ?
C20 F11 1.234(7) . ?
C20 F3B 1.253(4) . ?
C20 F2B 1.299(5) . ?
C20 F1B 1.344(5) . ?
C20 F10 1.365(8) . ?
C21 F9B 1.215(8) . ?
C21 F6 1.232(6) . ?
C21 F7B 1.291(9) . ?
C21 F4 1.310(8) . ?
C21 F5 1.332(10) . ?
C21 F8B 1.329(11) . ?
C21 C22 1.533(3) . ?
C22 C23 1.379(3) . ?
C23 C24 1.394(3) . ?
C23 H23 0.94(3) . ?
C24 C25 1.549(3) . ?
C25 F9 1.238(13) . ?
C25 F8 1.245(9) . ?
C25 F4B 1.275(5) . ?
C25 F6B 1.300(6) . ?
C25 F5B 1.328(5) . ?
C25 F7 1.416(14) . ?
