#------------------------------------------------------------------------------
#$Date: 2025-08-19 16:18:28 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301805 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/22/82/2228280.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_2228280
loop_
_publ_author_name
'Fernandes, José A.'
'Ramos, Ana I.'
'Braga, Susana S.'
'Almeida Paz, Filipe A.'
_publ_section_title
;
 A 2:1 cocrystal of the cis and trans isomers of
 bis[1,1,1,5,5,5-hexafluoropentane-2,4-dionato(1{-})-κ²O,O']bis(4-phenylpyridine
 N-oxide-κO)copper(II)
;
_journal_coeditor_code           CV5006
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1689
_journal_page_last               m1690
_journal_paper_doi               10.1107/S1600536810049196
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cu (C5 H1 F6 O2)2 (C11 H9 N1 O1)2]'
_chemical_formula_moiety         'C32 H20 Cu F12 N2 O6'
_chemical_formula_sum            'C32 H20 Cu F12 N2 O6'
_chemical_formula_weight         820.04
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_cell_angle_alpha                102.191(3)
_cell_angle_beta                 111.192(3)
_cell_angle_gamma                114.122(2)
_cell_formula_units_Z            3
_cell_length_a                   14.3902(6)
_cell_length_b                   14.7372(6)
_cell_length_c                   14.9636(10)
_cell_measurement_reflns_used    9410
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.71
_cell_measurement_theta_min      2.89
_cell_volume                     2448.4(3)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2005)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker X8 Kappa CCD APEXII'
_diffrn_measurement_method       'ω / φ 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  0.0516
_diffrn_reflns_av_sigmaI/netI    0.0428
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            128806
_diffrn_reflns_theta_full        29.12
_diffrn_reflns_theta_max         29.12
_diffrn_reflns_theta_min         3.53
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.786
_exptl_absorpt_correction_T_max  0.9256
_exptl_absorpt_correction_T_min  0.8587
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1998)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1233
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.184
_refine_diff_density_min         -0.762
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     702
_refine_ls_number_reflns         13039
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.966
_refine_ls_R_factor_all          0.0882
_refine_ls_R_factor_gt           0.0542
_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)+(0.1201P)²+1.7138P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1578
_refine_ls_wR_factor_ref         0.1857
_reflns_number_gt                8907
_reflns_number_total             13039
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            cv5006.cif
_cod_data_source_block           I
_cod_original_cell_volume        2448.4(2)
_cod_database_code               2228280
_cod_database_fobs_code          2228280
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu1 1.0000 0.5000 0.5000 0.02630(13) Uani d S 1 . .
O O1 1.06522(18) 0.43056(18) 0.43599(16) 0.0319(5) Uani d . 1 . .
C C1 1.1327(3) 0.3990(2) 0.4770(2) 0.0287(6) Uani d . 1 . .
C C2 1.1518(3) 0.3376(3) 0.3965(3) 0.0361(7) Uani d . 1 . .
F F1 1.1926(2) 0.3978(2) 0.3496(2) 0.0584(6) Uani d . 1 . .
F F2 1.04860(18) 0.24671(17) 0.31959(15) 0.0458(5) Uani d . 1 . .
F F3 1.2244(2) 0.3043(2) 0.43635(17) 0.0538(6) Uani d . 1 . .
O O2 0.88041(19) 0.49436(18) 0.34165(16) 0.0328(5) Uani d . 1 . .
C C3 0.8246(2) 0.5399(2) 0.3395(2) 0.0285(6) Uani d . 1 . .
C C4 0.8118(3) 0.5900(3) 0.4212(2) 0.0337(7) Uani d . 1 . .
H H4 0.7618 0.6179 0.4054 0.040 Uiso calc R 1 . .
C C5 0.7617(3) 0.5407(3) 0.2320(3) 0.0359(7) Uani d . 1 . .
F F4 0.8281(3) 0.5615(5) 0.1899(3) 0.1379(19) Uani d . 1 . .
F F5 0.7333(3) 0.6139(2) 0.23628(19) 0.0926(12) Uani d . 1 . .
F F6 0.6668(3) 0.4474(2) 0.1644(2) 0.0902(11) Uani d . 1 . .
O O3 0.88192(19) 0.35102(18) 0.46898(17) 0.0354(5) Uani d . 1 . .
N N1 0.8109(2) 0.3408(2) 0.5094(2) 0.0320(5) Uani d . 1 . .
C C6 0.6972(3) 0.3031(3) 0.4449(2) 0.0331(6) Uani d . 1 . .
H H6 0.6687 0.2863 0.3718 0.040 Uiso calc R 1 . .
C C7 0.6221(3) 0.2888(3) 0.4845(2) 0.0347(7) Uani d . 1 . .
H H7 0.5419 0.2617 0.4379 0.042 Uiso calc R 1 . .
C C8 0.6610(3) 0.3131(2) 0.5910(2) 0.0321(6) Uani d . 1 . .
C C9 0.7791(3) 0.3525(4) 0.6541(3) 0.0509(10) Uani d . 1 . .
H H9 0.8101 0.3704 0.7275 0.061 Uiso calc R 1 . .
C C10 0.8521(3) 0.3661(4) 0.6130(3) 0.0519(10) Uani d . 1 . .
H H10 0.9329 0.3936 0.6581 0.062 Uiso calc R 1 . .
C C11 0.5800(3) 0.2971(3) 0.6340(3) 0.0331(6) Uani d . 1 . .
C C12 0.4599(3) 0.2231(3) 0.5692(3) 0.0461(8) Uani d . 1 . .
H H12 0.4289 0.1828 0.4961 0.055 Uiso calc R 1 . .
C C13 0.3838(4) 0.2068(4) 0.6096(4) 0.0623(11) Uani d . 1 . .
H H13 0.3015 0.1564 0.5640 0.075 Uiso calc R 1 . .
C C14 0.4282(4) 0.2639(4) 0.7156(4) 0.0588(11) Uani d . 1 . .
H H14 0.3768 0.2518 0.7437 0.071 Uiso calc R 1 . .
C C15 0.5464(4) 0.3380(3) 0.7804(3) 0.0506(9) Uani d . 1 . .
H H15 0.5766 0.3782 0.8533 0.061 Uiso calc R 1 . .
C C16 0.6230(4) 0.3552(3) 0.7410(3) 0.0409(8) Uani d . 1 . .
H H16 0.7050 0.4068 0.7871 0.049 Uiso calc R 1 . .
Cu Cu2 0.42260(3) 0.14398(3) 1.13094(3) 0.02492(11) Uani d . 1 . .
O O4 0.39585(18) 0.21929(16) 1.04058(15) 0.0273(4) Uani d . 1 . .
O O5 0.45638(19) 0.26248(17) 1.25349(16) 0.0305(4) Uani d . 1 . .
C C17 0.3539(3) 0.3347(2) 0.9737(2) 0.0321(6) Uani d . 1 . .
C C18 0.3872(2) 0.3017(2) 1.0654(2) 0.0268(6) Uani d . 1 . .
C C19 0.4018(3) 0.3605(2) 1.1592(2) 0.0315(6) Uani d . 1 . .
H H19 0.3879 0.4186 1.1647 0.038 Uiso calc R 1 . .
C C20 0.4367(3) 0.3365(2) 1.2465(2) 0.0288(6) Uani d . 1 . .
C C21 0.4549(3) 0.4082(3) 1.3494(3) 0.0390(7) Uani d . 1 . .
F F7 0.2516(2) 0.25163(18) 0.88963(17) 0.0565(6) Uani d . 1 . .
F F8 0.3423(2) 0.42005(18) 0.99617(17) 0.0525(6) Uani d . 1 . .
F F9 0.4342(2) 0.3597(2) 0.94430(19) 0.0566(6) Uani d . 1 . .
F F10 0.5677(2) 0.4697(2) 1.4209(2) 0.0867(10) Uani d . 1 . .
F F11 0.4073(3) 0.3469(2) 1.3926(2) 0.0623(7) Uani d . 1 . .
F F12 0.4072(3) 0.4666(2) 1.3366(2) 0.0767(9) Uani d . 1 . .
O O6 0.2300(2) 0.07746(19) 1.10322(18) 0.0371(5) Uani d . 1 . .
O O7 0.43470(18) 0.05692(18) 1.21351(16) 0.0303(4) Uani d . 1 . .
C C22 0.1066(4) 0.0501(4) 1.1753(4) 0.0550(10) Uani d . 1 . .
C C23 0.2088(3) 0.0465(3) 1.1671(3) 0.0338(7) Uani d . 1 . .
C C24 0.2666(3) 0.0098(3) 1.2351(3) 0.0404(8) Uani d . 1 . .
H H24 0.2335 -0.0191 1.2746 0.048 Uiso calc R 1 . .
C C25 0.3675(3) 0.0134(2) 1.2473(2) 0.0301(6) Uani d . 1 . .
C C26 0.4132(3) -0.0390(3) 1.3165(3) 0.0406(8) Uani d . 1 . .
F F13 0.1122(5) 0.1406(5) 1.1744(5) 0.153(2) Uani d . 1 . .
F F14 0.0074(3) -0.0252(6) 1.1000(4) 0.187(3) Uani d . 1 . .
F F15 0.1073(3) 0.0515(4) 1.2628(3) 0.1043(13) Uani d . 1 . .
F F16 0.4315(3) -0.1092(2) 1.2652(2) 0.0679(7) Uani d . 1 . .
F F17 0.5183(2) 0.0357(2) 1.40156(18) 0.0620(6) Uani d . 1 . .
F F18 0.3441(3) -0.0901(3) 1.3506(3) 0.0893(11) Uani d . 1 . .
O O8 0.3869(2) 0.02132(18) 1.01409(16) 0.0337(5) Uani d . 1 . .
N N2 0.3308(2) 0.00417(19) 0.91308(19) 0.0280(5) Uani d . 1 . .
C C27 0.2274(3) -0.0005(2) 0.8720(2) 0.0308(6) Uani d . 1 . .
H H27 0.1966 0.0132 0.9161 0.037 Uiso calc R 1 . .
C C28 0.1671(3) -0.0250(2) 0.7668(2) 0.0317(6) Uani d . 1 . .
H H28 0.0959 -0.0258 0.7394 0.038 Uiso calc R 1 . .
C C29 0.2082(3) -0.0491(2) 0.6987(2) 0.0300(6) Uani d . 1 . .
C C30 0.3160(3) -0.0418(3) 0.7462(2) 0.0321(6) Uani d . 1 . .
H H30 0.3486 -0.0561 0.7039 0.039 Uiso calc R 1 . .
C C31 0.3757(3) -0.0147(2) 0.8518(2) 0.0307(6) Uani d . 1 . .
H H31 0.4494 -0.0092 0.8820 0.037 Uiso calc R 1 . .
C C32 0.1415(3) -0.0806(2) 0.5837(2) 0.0326(6) Uani d . 1 . .
C C33 0.0246(3) -0.1084(3) 0.5340(3) 0.0512(9) Uani d . 1 . .
H H33 -0.0127 -0.1060 0.5746 0.061 Uiso calc R 1 . .
C C34 -0.0376(4) -0.1393(4) 0.4262(3) 0.0562(10) Uani d . 1 . .
H H34 -0.1167 -0.1572 0.3942 0.067 Uiso calc R 1 . .
C C35 0.0127(4) -0.1445(3) 0.3657(3) 0.0557(10) Uani d . 1 . .
H H35 -0.0305 -0.1649 0.2921 0.067 Uiso calc R 1 . .
C C36 0.1252(5) -0.1203(5) 0.4113(3) 0.0714(14) Uani d . 1 . .
H H36 0.1607 -0.1243 0.3692 0.086 Uiso calc R 1 . .
C C37 0.1893(4) -0.0894(4) 0.5196(3) 0.0577(11) Uani d . 1 . .
H H37 0.2675 -0.0742 0.5499 0.069 Uiso calc R 1 . .
O O9 0.61719(19) 0.23406(19) 1.19859(16) 0.0370(5) Uani d . 1 . .
N N3 0.6813(2) 0.24603(19) 1.15242(19) 0.0271(5) Uani d . 1 . .
C C38 0.6372(3) 0.2340(3) 1.0509(2) 0.0311(6) Uani d . 1 . .
H H38 0.5584 0.2153 1.0116 0.037 Uiso calc R 1 . .
C C39 0.7061(3) 0.2488(3) 1.0046(3) 0.0400(8) Uani d . 1 . .
H H39 0.6746 0.2409 0.9336 0.048 Uiso calc R 1 . .
C C40 0.8210(3) 0.2751(3) 1.0604(3) 0.0393(7) Uani d . 1 . .
C C41 0.8631(3) 0.2884(3) 1.1643(3) 0.0339(7) Uani d . 1 . .
H H41 0.9422 0.3085 1.2054 0.041 Uiso calc R 1 . .
C C42 0.7933(3) 0.2732(2) 1.2091(2) 0.0302(6) Uani d . 1 . .
H H42 0.8238 0.2819 1.2803 0.036 Uiso calc R 1 A .
C C43 0.8729(7) 0.2965(6) 0.9206(6) 0.0448(7) Uiso d P 0.50 A 1
H H43A 0.8089 0.3056 0.8887 0.054 Uiso calc PR 0.50 A 1
C C44 0.9464(6) 0.3079(6) 0.8798(6) 0.0448(7) Uiso d P 0.50 A 1
H H44A 0.9343 0.3273 0.8218 0.054 Uiso calc PR 0.50 A 1
C C45 1.0363(7) 0.2917(6) 0.9213(6) 0.0448(7) Uiso d P 0.50 A 1
H H45A 1.0907 0.3056 0.8966 0.054 Uiso calc PR 0.50 A 1
C C46 1.0471(7) 0.2554(7) 0.9985(6) 0.0448(7) Uiso d P 0.50 A 1
H H46A 1.1054 0.2379 1.0240 0.054 Uiso calc PR 0.50 A 1
C C47 0.9733(7) 0.2439(6) 1.0402(7) 0.0448(7) Uiso d P 0.50 A 1
H H47A 0.9799 0.2161 1.0925 0.054 Uiso calc PR 0.50 A 1
C C48 0.8902(8) 0.2722(6) 1.0071(7) 0.0448(7) Uiso d P 0.50 A 1
C C43' 0.9137(9) 0.3762(8) 0.9685(8) 0.0666(10) Uiso d P 0.50 A 2
H H43B 0.8620 0.4023 0.9552 0.080 Uiso calc PR 0.50 A 2
C C44' 0.9954(9) 0.4042(8) 0.9330(8) 0.0666(10) Uiso d P 0.50 A 2
H H44B 0.9991 0.4485 0.8950 0.080 Uiso calc PR 0.50 A 2
C C45' 1.0696(9) 0.3658(9) 0.9546(8) 0.0666(10) Uiso d P 0.50 A 2
H H45B 1.1208 0.3802 0.9263 0.080 Uiso calc PR 0.50 A 2
C C46' 1.0736(9) 0.3091(9) 1.0137(8) 0.0666(10) Uiso d P 0.50 A 2
H H46B 1.1278 0.2857 1.0288 0.080 Uiso calc PR 0.50 A 2
C C47' 0.9951(10) 0.2852(8) 1.0527(9) 0.0666(10) Uiso d P 0.50 A 2
H H47B 1.0006 0.2510 1.0999 0.080 Uiso calc PR 0.50 A 2
C C48' 0.9089(10) 0.3116(8) 1.0220(9) 0.0666(10) Uiso d P 0.50 A 2
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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Cu1 O2 . . 93.37(8) ?
O1 Cu1 O2 . 2_766 86.63(8) ?
O1 Cu1 O3 . . 86.25(9) ?
O1 Cu1 O3 . 2_766 93.75(9) ?
O3 Cu1 O2 . . 93.08(9) ?
O3 Cu1 O2 . 2_766 86.92(9) ?
O1 Cu1 O1 2_766 . 180.0000(10) ?
O1 Cu1 O3 2_766 . 93.75(9) ?
O1 Cu1 O3 2_766 2_766 86.25(9) ?
O3 Cu1 O3 . 2_766 180.0000(10) ?
O1 Cu1 O2 2_766 . 86.63(8) ?
O3 Cu1 O2 2_766 . 86.92(9) ?
O1 Cu1 O2 2_766 2_766 93.37(8) ?
O3 Cu1 O2 2_766 2_766 93.08(9) ?
O2 Cu1 O2 . 2_766 180.0000(10) ?
O4 Cu2 O5 . . 91.66(8) ?
O4 Cu2 O6 . . 89.41(8) ?
O4 Cu2 O7 . . 174.83(9) ?
O4 Cu2 O8 . . 91.44(8) ?
O4 Cu2 O9 . . 95.05(9) ?
O5 Cu2 O6 . . 80.26(9) ?
O5 Cu2 O9 . . 85.45(9) ?
O7 Cu2 O5 . . 90.74(9) ?
O7 Cu2 O6 . . 86.48(8) ?
O7 Cu2 O9 . . 89.71(9) ?
O8 Cu2 O5 . . 176.63(9) ?
O8 Cu2 O6 . . 98.43(9) ?
O8 Cu2 O7 . . 86.06(9) ?
O8 Cu2 O9 . . 95.61(9) ?
O9 Cu2 O6 . . 165.15(8) ?
N1 O3 Cu1 . . 117.82(18) ?
N2 O8 Cu2 . . 122.39(16) ?
N3 O9 Cu2 . . 131.12(17) ?
C1 O1 Cu1 . . 128.60(19) ?
O1 C1 C4 . 2_766 131.0(3) ?
O1 C1 C2 . . 111.9(3) ?
C4 C1 C2 2_766 . 117.1(3) ?
F1 C2 F3 . . 108.0(3) ?
F1 C2 F2 . . 106.5(3) ?
F3 C2 F2 . . 106.2(3) ?
F1 C2 C1 . . 111.4(3) ?
F3 C2 C1 . . 114.3(3) ?
F2 C2 C1 . . 109.9(3) ?
C3 O2 Cu1 . . 120.80(19) ?
O2 C3 C4 . . 128.6(3) ?
O2 C3 C5 . . 114.5(3) ?
C4 C3 C5 . . 116.9(3) ?
C1 C4 C3 2_766 . 123.8(3) ?
C1 C4 H4 2_766 . 118.1 ?
C3 C4 H4 . . 118.1 ?
F6 C5 F4 . . 106.0(4) ?
F6 C5 F5 . . 106.9(3) ?
F4 C5 F5 . . 105.3(4) ?
F6 C5 C3 . . 112.4(3) ?
F4 C5 C3 . . 111.0(3) ?
F5 C5 C3 . . 114.5(3) ?
O3 N1 C10 . . 120.4(3) ?
O3 N1 C6 . . 119.3(2) ?
C10 N1 C6 . . 120.2(3) ?
N1 C6 C7 . . 120.1(3) ?
N1 C6 H6 . . 120.0 ?
C7 C6 H6 . . 120.0 ?
C6 C7 C8 . . 121.5(3) ?
C6 C7 H7 . . 119.2 ?
C8 C7 H7 . . 119.2 ?
C9 C8 C7 . . 116.0(3) ?
C9 C8 C11 . . 122.3(3) ?
C7 C8 C11 . . 121.7(3) ?
C10 C9 C8 . . 121.5(3) ?
C10 C9 H9 . . 119.3 ?
C8 C9 H9 . . 119.3 ?
N1 C10 C9 . . 120.7(3) ?
N1 C10 H10 . . 119.7 ?
C9 C10 H10 . . 119.7 ?
C12 C11 C16 . . 118.3(3) ?
C12 C11 C8 . . 120.8(3) ?
C16 C11 C8 . . 120.9(3) ?
C11 C12 C13 . . 120.9(4) ?
C11 C12 H12 . . 119.5 ?
C13 C12 H12 . . 119.5 ?
C14 C13 C12 . . 119.9(4) ?
C14 C13 H13 . . 120.0 ?
C12 C13 H13 . . 120.0 ?
C15 C14 C13 . . 119.8(4) ?
C15 C14 H14 . . 120.1 ?
C13 C14 H14 . . 120.1 ?
C14 C15 C16 . . 120.8(4) ?
C14 C15 H15 . . 119.6 ?
C16 C15 H15 . . 119.6 ?
C15 C16 C11 . . 120.3(4) ?
C15 C16 H16 . . 119.9 ?
C11 C16 H16 . . 119.9 ?
C18 O4 Cu2 . . 124.36(18) ?
C20 O5 Cu2 . . 123.79(19) ?
F9 C17 F8 . . 107.4(3) ?
F9 C17 F7 . . 107.3(3) ?
F8 C17 F7 . . 107.0(3) ?
F9 C17 C18 . . 110.8(2) ?
F8 C17 C18 . . 113.6(3) ?
F7 C17 C18 . . 110.5(2) ?
O4 C18 C19 . . 129.1(3) ?
O4 C18 C17 . . 111.8(2) ?
C19 C18 C17 . . 119.1(3) ?
C18 C19 C20 . . 121.3(3) ?
C18 C19 H19 . . 119.4 ?
C20 C19 H19 . . 119.4 ?
O5 C20 C19 . . 128.5(3) ?
O5 C20 C21 . . 113.3(3) ?
C19 C20 C21 . . 118.1(3) ?
F12 C21 F10 . . 111.7(3) ?
F12 C21 F11 . . 106.3(3) ?
F10 C21 F11 . . 103.9(3) ?
F12 C21 C20 . . 113.6(3) ?
F10 C21 C20 . . 110.0(3) ?
F11 C21 C20 . . 110.8(3) ?
C23 O6 Cu2 . . 117.3(2) ?
C25 O7 Cu2 . . 127.78(18) ?
F14 C22 F15 . . 108.1(5) ?
F14 C22 F13 . . 105.1(5) ?
F15 C22 F13 . . 103.7(4) ?
F14 C22 C23 . . 113.8(4) ?
F15 C22 C23 . . 114.8(3) ?
F13 C22 C23 . . 110.5(4) ?
O6 C23 C24 . . 128.7(3) ?
O6 C23 C22 . . 115.1(3) ?
C24 C23 C22 . . 116.2(3) ?
C25 C24 C23 . . 124.0(3) ?
C25 C24 H24 . . 118.0 ?
C23 C24 H24 . . 118.0 ?
O7 C25 C24 . . 130.6(3) ?
O7 C25 C26 . . 111.7(3) ?
C24 C25 C26 . . 117.6(3) ?
F18 C26 F16 . . 108.3(3) ?
F18 C26 F17 . . 106.8(3) ?
F16 C26 F17 . . 104.4(3) ?
F18 C26 C25 . . 114.7(3) ?
F16 C26 C25 . . 110.7(3) ?
F17 C26 C25 . . 111.3(3) ?
O8 N2 C31 . . 118.6(2) ?
O8 N2 C27 . . 120.6(2) ?
C31 N2 C27 . . 120.7(3) ?
N2 C27 C28 . . 120.1(3) ?
N2 C27 H27 . . 120.0 ?
C28 C27 H27 . . 120.0 ?
C27 C28 C29 . . 121.4(3) ?
C27 C28 H28 . . 119.3 ?
C29 C28 H28 . . 119.3 ?
C30 C29 C28 . . 115.7(3) ?
C30 C29 C32 . . 122.1(3) ?
C28 C29 C32 . . 122.2(3) ?
C31 C30 C29 . . 121.7(3) ?
C31 C30 H30 . . 119.2 ?
C29 C30 H30 . . 119.2 ?
N2 C31 C30 . . 120.4(3) ?
N2 C31 H31 . . 119.8 ?
C30 C31 H31 . . 119.8 ?
C37 C32 C33 . . 116.6(3) ?
C37 C32 C29 . . 121.9(3) ?
C33 C32 C29 . . 121.4(3) ?
C34 C33 C32 . . 121.0(4) ?
C34 C33 H33 . . 119.5 ?
C32 C33 H33 . . 119.5 ?
C35 C34 C33 . . 121.0(4) ?
C35 C34 H34 . . 119.5 ?
C33 C34 H34 . . 119.5 ?
C34 C35 C36 . . 119.4(4) ?
C34 C35 H35 . . 120.3 ?
C36 C35 H35 . . 120.3 ?
C35 C36 C37 . . 120.5(4) ?
C35 C36 H36 . . 119.7 ?
C37 C36 H36 . . 119.7 ?
C32 C37 C36 . . 121.4(4) ?
C32 C37 H37 . . 119.3 ?
C36 C37 H37 . . 119.3 ?
O9 N3 C42 . . 118.6(2) ?
O9 N3 C38 . . 121.1(2) ?
C42 N3 C38 . . 120.3(2) ?
N3 C38 C39 . . 120.3(3) ?
N3 C38 H38 . . 119.9 ?
C39 C38 H38 . . 119.9 ?
C38 C39 C40 . . 120.6(3) ?
C38 C39 H39 . . 119.7 ?
C40 C39 H39 . . 119.7 ?
C41 C40 C39 . . 117.2(3) ?
C41 C40 C48 . . 120.6(4) ?
C39 C40 C48 . . 121.6(4) ?
C41 C40 C48' . . 118.1(5) ?
C39 C40 C48' . . 123.6(5) ?
C42 C41 C40 . . 121.4(3) ?
C42 C41 H41 . . 119.3 ?
C40 C41 H41 . . 119.3 ?
N3 C42 C41 . . 120.2(3) ?
N3 C42 H42 . . 119.9 ?
C41 C42 H42 . . 119.9 ?
C44 C43 C48 . . 121.1(7) ?
C44 C43 H43A . . 119.4 ?
C48 C43 H43A . . 119.4 ?
C45 C44 C43 . . 121.0(7) ?
C45 C44 H44A . . 119.5 ?
C43 C44 H44A . . 119.5 ?
C46 C45 C44 . . 119.0(7) ?
C46 C45 H45A . . 120.5 ?
C44 C45 H45A . . 120.5 ?
C45 C46 C47 . . 120.1(8) ?
C45 C46 H46A . . 119.9 ?
C47 C46 H46A . . 119.9 ?
C48 C47 C46 . . 121.2(8) ?
C48 C47 H47A . . 119.4 ?
C46 C47 H47A . . 119.4 ?
C43 C48 C47 . . 116.6(8) ?
C43 C48 C40 . . 121.0(7) ?
C47 C48 C40 . . 122.3(7) ?
C48' C43' C44' . . 120.1(10) ?
C48' C43' H43B . . 120.0 ?
C44' C43' H43B . . 120.0 ?
C45' C44' C43' . . 118.3(9) ?
C45' C44' H44B . . 120.8 ?
C43' C44' H44B . . 120.8 ?
C46' C45' C44' . . 123.4(10) ?
C46' C45' H45B . . 118.3 ?
C44' C45' H45B . . 118.3 ?
C45' C46' C47' . . 118.0(10) ?
C45' C46' H46B . . 121.0 ?
C47' C46' H46B . . 121.0 ?
C48' C47' C46' . . 120.1(10) ?
C48' C47' H47B . . 119.9 ?
C46' C47' H47B . . 119.9 ?
C43' C48' C47' . . 119.3(10) ?
C43' C48' C40 . . 123.3(9) ?
C47' C48' C40 . . 117.1(9) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 O1 2_766 1.966(2) ?
Cu1 O1 . 1.966(2) ?
Cu1 O2 . 2.331(2) ?
Cu1 O2 2_766 2.331(2) ?
Cu1 O3 . 1.968(2) ?
Cu1 O3 2_766 1.968(2) ?
Cu2 O4 . 1.9532(19) ?
Cu2 O5 . 1.990(2) ?
Cu2 O6 . 2.365(2) ?
Cu2 O7 . 1.975(2) ?
Cu2 O8 . 1.961(2) ?
Cu2 O9 . 2.230(2) ?
O1 C1 . 1.263(4) ?
C1 C4 2_766 1.376(4) ?
C1 C2 . 1.527(4) ?
C2 F1 . 1.327(4) ?
C2 F3 . 1.335(4) ?
C2 F2 . 1.346(4) ?
O2 C3 . 1.237(4) ?
C3 C4 . 1.402(4) ?
C3 C5 . 1.539(4) ?
C4 C1 2_766 1.376(4) ?
C4 H4 . 0.9500 ?
C5 F6 . 1.288(4) ?
C5 F4 . 1.296(4) ?
C5 F5 . 1.298(4) ?
O3 N1 . 1.339(3) ?
N1 C10 . 1.343(4) ?
N1 C6 . 1.344(4) ?
C6 C7 . 1.376(4) ?
C6 H6 . 0.9500 ?
C7 C8 . 1.391(4) ?
C7 H7 . 0.9500 ?
C8 C9 . 1.385(5) ?
C8 C11 . 1.487(4) ?
C9 C10 . 1.367(5) ?
C9 H9 . 0.9500 ?
C10 H10 . 0.9500 ?
C11 C12 . 1.384(5) ?
C11 C16 . 1.398(5) ?
C12 C13 . 1.396(5) ?
C12 H12 . 0.9500 ?
C13 C14 . 1.378(6) ?
C13 H13 . 0.9500 ?
C14 C15 . 1.367(7) ?
C14 H14 . 0.9500 ?
C15 C16 . 1.389(5) ?
C15 H15 . 0.9500 ?
C16 H16 . 0.9500 ?
O4 C18 . 1.262(3) ?
O5 C20 . 1.249(3) ?
C17 F9 . 1.323(4) ?
C17 F8 . 1.327(4) ?
C17 F7 . 1.336(4) ?
C17 C18 . 1.532(4) ?
C18 C19 . 1.374(4) ?
C19 C20 . 1.396(4) ?
C19 H19 . 0.9500 ?
C20 C21 . 1.535(4) ?
C21 F12 . 1.306(4) ?
C21 F10 . 1.317(5) ?
C21 F11 . 1.328(4) ?
O6 C23 . 1.224(4) ?
O7 C25 . 1.259(4) ?
C22 F14 . 1.246(6) ?
C22 F15 . 1.301(5) ?
C22 F13 . 1.307(6) ?
C22 C23 . 1.539(5) ?
C23 C24 . 1.417(4) ?
C24 C25 . 1.374(4) ?
C24 H24 . 0.9500 ?
C25 C26 . 1.535(4) ?
C26 F18 . 1.316(4) ?
C26 F16 . 1.328(4) ?
C26 F17 . 1.332(4) ?
O8 N2 . 1.338(3) ?
N2 C31 . 1.343(4) ?
N2 C27 . 1.355(4) ?
C27 C28 . 1.369(4) ?
C27 H27 . 0.9500 ?
C28 C29 . 1.403(4) ?
C28 H28 . 0.9500 ?
C29 C30 . 1.399(4) ?
C29 C32 . 1.484(4) ?
C30 C31 . 1.366(4) ?
C30 H30 . 0.9500 ?
C31 H31 . 0.9500 ?
C32 C37 . 1.381(5) ?
C32 C33 . 1.398(5) ?
C33 C34 . 1.386(5) ?
C33 H33 . 0.9500 ?
C34 C35 . 1.355(6) ?
C34 H34 . 0.9500 ?
C35 C36 . 1.357(7) ?
C35 H35 . 0.9500 ?
C36 C37 . 1.396(6) ?
C36 H36 . 0.9500 ?
C37 H37 . 0.9500 ?
O9 N3 . 1.319(3) ?
N3 C42 . 1.347(4) ?
N3 C38 . 1.356(4) ?
C38 C39 . 1.377(4) ?
C38 H38 . 0.9500 ?
C39 C40 . 1.386(5) ?
C39 H39 . 0.9500 ?
C40 C41 . 1.383(4) ?
C40 C48 . 1.493(9) ?
C40 C48' . 1.523(12) ?
C41 C42 . 1.370(4) ?
C41 H41 . 0.9500 ?
C42 H42 . 0.9500 ?
C43 C44 . 1.372(10) ?
C43 C48 . 1.380(11) ?
C43 H43A . 0.9500 ?
C44 C45 . 1.360(10) ?
C44 H44A . 0.9500 ?
C45 C46 . 1.358(11) ?
C45 H45A . 0.9500 ?
C46 C47 . 1.387(11) ?
C46 H46A . 0.9500 ?
C47 C48 . 1.384(12) ?
C47 H47A . 0.9500 ?
C43' C48' . 1.363(14) ?
C43' C44' . 1.408(13) ?
C43' H43B . 0.9500 ?
C44' C45' . 1.373(14) ?
C44' H44B . 0.9500 ?
C45' C46' . 1.341(14) ?
C45' H45B . 0.9500 ?
C46' C47' . 1.407(15) ?
C46' H46B . 0.9500 ?
C47' C48' . 1.400(16) ?
C47' H47B . 0.9500 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C41 H41 F2 1_556 0.95 2.45 3.219(5) 138
C45' H45B F4 2_766 0.95 2.31 3.159(2) 148
C42 H42 O3 1_556 0.95 2.47 3.376(3) 160
C6 H6 O9 1_554 0.95 2.27 3.215(3) 171
C31 H31 O8 2_657 0.95 2.41 3.333(5) 163
C27 H27 O6 . 0.95 2.55 3.389(4) 147
C38 H38 O4 . 0.95 2.55 3.334(6) 140
C10 H10 O2 2_766 0.95 2.51 3.249(6) 134
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O3 Cu1 O1 C1 . . . . -80.7(3) ?
O3 Cu1 O1 C1 2_766 . . . 99.3(3) ?
O2 Cu1 O1 C1 . . . . -173.6(3) ?
O2 Cu1 O1 C1 2_766 . . . 6.4(3) ?
Cu1 O1 C1 C4 . . . 2_766 -5.6(5) ?
Cu1 O1 C1 C2 . . . . 173.62(19) ?
O1 C1 C2 F1 . . . . 55.9(4) ?
C4 C1 C2 F1 2_766 . . . -124.7(3) ?
O1 C1 C2 F3 . . . . 178.7(3) ?
C4 C1 C2 F3 2_766 . . . -1.9(4) ?
O1 C1 C2 F2 . . . . -62.0(3) ?
C4 C1 C2 F2 2_766 . . . 117.4(3) ?
O1 Cu1 O2 C3 2_766 . . . 7.1(2) ?
O1 Cu1 O2 C3 . . . . -172.9(2) ?
O3 Cu1 O2 C3 . . . . 100.7(2) ?
O3 Cu1 O2 C3 2_766 . . . -79.3(2) ?
Cu1 O2 C3 C4 . . . . -7.0(4) ?
Cu1 O2 C3 C5 . . . . 173.05(18) ?
O2 C3 C4 C1 . . . 2_766 3.5(5) ?
C5 C3 C4 C1 . . . 2_766 -176.5(3) ?
O2 C3 C5 F6 . . . . 77.2(4) ?
C4 C3 C5 F6 . . . . -102.8(4) ?
O2 C3 C5 F4 . . . . -41.4(4) ?
C4 C3 C5 F4 . . . . 138.6(4) ?
O2 C3 C5 F5 . . . . -160.6(3) ?
C4 C3 C5 F5 . . . . 19.5(4) ?
O1 Cu1 O3 N1 2_766 . . . -9.2(2) ?
O1 Cu1 O3 N1 . . . . 170.8(2) ?
O2 Cu1 O3 N1 . . . . -95.98(19) ?
O2 Cu1 O3 N1 2_766 . . . 84.02(19) ?
Cu1 O3 N1 C10 . . . . -73.5(4) ?
Cu1 O3 N1 C6 . . . . 107.7(3) ?
O3 N1 C6 C7 . . . . 177.9(3) ?
C10 N1 C6 C7 . . . . -0.8(5) ?
N1 C6 C7 C8 . . . . 0.4(5) ?
C6 C7 C8 C9 . . . . 0.1(5) ?
C6 C7 C8 C11 . . . . -179.6(3) ?
C7 C8 C9 C10 . . . . -0.1(6) ?
C11 C8 C9 C10 . . . . 179.6(4) ?
O3 N1 C10 C9 . . . . -177.9(4) ?
C6 N1 C10 C9 . . . . 0.8(6) ?
C8 C9 C10 N1 . . . . -0.4(7) ?
C9 C8 C11 C12 . . . . -155.9(4) ?
C7 C8 C11 C12 . . . . 23.8(5) ?
C9 C8 C11 C16 . . . . 23.4(5) ?
C7 C8 C11 C16 . . . . -157.0(3) ?
C16 C11 C12 C13 . . . . -0.1(5) ?
C8 C11 C12 C13 . . . . 179.1(3) ?
C11 C12 C13 C14 . . . . -0.8(7) ?
C12 C13 C14 C15 . . . . 1.4(7) ?
C13 C14 C15 C16 . . . . -1.1(6) ?
C14 C15 C16 C11 . . . . 0.2(5) ?
C12 C11 C16 C15 . . . . 0.4(5) ?
C8 C11 C16 C15 . . . . -178.9(3) ?
O8 Cu2 O4 C18 . . . . 168.4(2) ?
O5 Cu2 O4 C18 . . . . -10.3(2) ?
O9 Cu2 O4 C18 . . . . -95.8(2) ?
O6 Cu2 O4 C18 . . . . 70.0(2) ?
O4 Cu2 O5 C20 . . . . 11.7(2) ?
O7 Cu2 O5 C20 . . . . -163.7(2) ?
O9 Cu2 O5 C20 . . . . 106.7(2) ?
O6 Cu2 O5 C20 . . . . -77.4(2) ?
Cu2 O4 C18 C19 . . . . 4.9(4) ?
Cu2 O4 C18 C17 . . . . -174.18(18) ?
F9 C17 C18 O4 . . . . -60.0(3) ?
F8 C17 C18 O4 . . . . 179.0(3) ?
F7 C17 C18 O4 . . . . 58.8(3) ?
F9 C17 C18 C19 . . . . 120.9(3) ?
F8 C17 C18 C19 . . . . -0.1(4) ?
F7 C17 C18 C19 . . . . -120.4(3) ?
O4 C18 C19 C20 . . . . 3.6(5) ?
C17 C18 C19 C20 . . . . -177.4(3) ?
Cu2 O5 C20 C19 . . . . -8.0(5) ?
Cu2 O5 C20 C21 . . . . 172.2(2) ?
C18 C19 C20 O5 . . . . -1.7(5) ?
C18 C19 C20 C21 . . . . 178.1(3) ?
O5 C20 C21 F12 . . . . -163.7(3) ?
C19 C20 C21 F12 . . . . 16.5(5) ?
O5 C20 C21 F10 . . . . 70.2(4) ?
C19 C20 C21 F10 . . . . -109.7(3) ?
O5 C20 C21 F11 . . . . -44.1(4) ?
C19 C20 C21 F11 . . . . 136.0(3) ?
O4 Cu2 O6 C23 . . . . -160.1(2) ?
O8 Cu2 O6 C23 . . . . 108.5(2) ?
O7 Cu2 O6 C23 . . . . 23.0(2) ?
O5 Cu2 O6 C23 . . . . -68.3(2) ?
O9 Cu2 O6 C23 . . . . -52.4(4) ?
O8 Cu2 O7 C25 . . . . -112.3(3) ?
O5 Cu2 O7 C25 . . . . 66.6(3) ?
O9 Cu2 O7 C25 . . . . 152.0(3) ?
O6 Cu2 O7 C25 . . . . -13.6(3) ?
Cu2 O6 C23 C24 . . . . -23.4(5) ?
Cu2 O6 C23 C22 . . . . 155.6(3) ?
F14 C22 C23 O6 . . . . 75.5(6) ?
F15 C22 C23 O6 . . . . -159.2(4) ?
F13 C22 C23 O6 . . . . -42.4(5) ?
F14 C22 C23 C24 . . . . -105.4(6) ?
F15 C22 C23 C24 . . . . 19.9(6) ?
F13 C22 C23 C24 . . . . 136.7(4) ?
O6 C23 C24 C25 . . . . 6.8(6) ?
C22 C23 C24 C25 . . . . -172.2(4) ?
Cu2 O7 C25 C24 . . . . 2.2(5) ?
Cu2 O7 C25 C26 . . . . -175.0(2) ?
C23 C24 C25 O7 . . . . 8.2(6) ?
C23 C24 C25 C26 . . . . -174.7(3) ?
O7 C25 C26 F18 . . . . -177.2(3) ?
C24 C25 C26 F18 . . . . 5.2(5) ?
O7 C25 C26 F16 . . . . -54.3(4) ?
C24 C25 C26 F16 . . . . 128.0(3) ?
O7 C25 C26 F17 . . . . 61.4(4) ?
C24 C25 C26 F17 . . . . -116.3(4) ?
O4 Cu2 O8 N2 . . . . -16.7(2) ?
O7 Cu2 O8 N2 . . . . 158.7(2) ?
O9 Cu2 O8 N2 . . . . -111.9(2) ?
O6 Cu2 O8 N2 . . . . 72.9(2) ?
Cu2 O8 N2 C31 . . . . 131.9(2) ?
Cu2 O8 N2 C27 . . . . -52.0(3) ?
O8 N2 C27 C28 . . . . -175.8(3) ?
C31 N2 C27 C28 . . . . 0.2(4) ?
N2 C27 C28 C29 . . . . 2.0(5) ?
C27 C28 C29 C30 . . . . -2.5(4) ?
C27 C28 C29 C32 . . . . 177.3(3) ?
C28 C29 C30 C31 . . . . 1.0(4) ?
C32 C29 C30 C31 . . . . -178.8(3) ?
O8 N2 C31 C30 . . . . 174.4(3) ?
C27 N2 C31 C30 . . . . -1.7(4) ?
C29 C30 C31 N2 . . . . 1.1(5) ?
C30 C29 C32 C37 . . . . -9.3(5) ?
C28 C29 C32 C37 . . . . 170.9(3) ?
C30 C29 C32 C33 . . . . 167.3(3) ?
C28 C29 C32 C33 . . . . -12.5(5) ?
C37 C32 C33 C34 . . . . -2.2(6) ?
C29 C32 C33 C34 . . . . -179.0(4) ?
C32 C33 C34 C35 . . . . 0.6(7) ?
C33 C34 C35 C36 . . . . 0.8(7) ?
C34 C35 C36 C37 . . . . -0.5(8) ?
C33 C32 C37 C36 . . . . 2.5(6) ?
C29 C32 C37 C36 . . . . 179.3(4) ?
C35 C36 C37 C32 . . . . -1.2(8) ?
O4 Cu2 O9 N3 . . . . -55.3(3) ?
O8 Cu2 O9 N3 . . . . 36.6(3) ?
O7 Cu2 O9 N3 . . . . 122.6(2) ?
O5 Cu2 O9 N3 . . . . -146.6(3) ?
O6 Cu2 O9 N3 . . . . -162.3(3) ?
Cu2 O9 N3 C42 . . . . -158.7(2) ?
Cu2 O9 N3 C38 . . . . 22.9(4) ?
O9 N3 C38 C39 . . . . 178.8(3) ?
C42 N3 C38 C39 . . . . 0.4(4) ?
N3 C38 C39 C40 . . . . 0.6(5) ?
C38 C39 C40 C41 . . . . -1.6(5) ?
C38 C39 C40 C48 . . . . 169.0(4) ?
C38 C39 C40 C48' . . . . -169.2(6) ?
C39 C40 C41 C42 . . . . 1.8(5) ?
C48 C40 C41 C42 . . . . -169.0(4) ?
C48' C40 C41 C42 . . . . 170.0(5) ?
O9 N3 C42 C41 . . . . -178.7(3) ?
C38 N3 C42 C41 . . . . -0.3(4) ?
C40 C41 C42 N3 . . . . -0.8(5) ?
C48 C43 C44 C45 . . . . 2.3(12) ?
C43 C44 C45 C46 . . . . 5.2(12) ?
C44 C45 C46 C47 . . . . -5.3(12) ?
C45 C46 C47 C48 . . . . -2.1(12) ?
C44 C43 C48 C47 . . . . -9.3(12) ?
C44 C43 C48 C40 . . . . 171.4(7) ?
C46 C47 C48 C43 . . . . 9.3(12) ?
C46 C47 C48 C40 . . . . -171.5(7) ?
C41 C40 C48 C43 . . . . -157.6(6) ?
C39 C40 C48 C43 . . . . 32.1(9) ?
C48' C40 C48 C43 . . . . -70(2) ?
C41 C40 C48 C47 . . . . 23.3(9) ?
C39 C40 C48 C47 . . . . -147.1(7) ?
C48' C40 C48 C47 . . . . 111(2) ?
C48' C43' C44' C45' . . . . -0.7(15) ?
C43' C44' C45' C46' . . . . -4.5(16) ?
C44' C45' C46' C47' . . . . 1.9(16) ?
C45' C46' C47' C48' . . . . 5.7(16) ?
C44' C43' C48' C47' . . . . 8.0(16) ?
C44' C43' C48' C40 . . . . -178.3(9) ?
C46' C47' C48' C43' . . . . -10.6(16) ?
C46' C47' C48' C40 . . . . 175.2(9) ?
C41 C40 C48' C43' . . . . -131.0(9) ?
C39 C40 C48' C43' . . . . 36.5(12) ?
C41 C40 C48' C47' . . . . 42.9(11) ?
C39 C40 C48' C47' . . . . -149.7(8) ?
C48 C40 C48' C47' . . . . -59.9(19) ?
loop_
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1 PubChem 139080068
