#------------------------------------------------------------------------------
#$Date: 2025-08-21 00:40:30 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301839 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/10/4331010.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_4331010
loop_
_publ_author_name
'Aline Arnold'
'Christian Limberg'
'Ramona Metzinger'
_publ_contact_author_address
;
      Institut fuer Chemie
      Humboldt Universitaet zu Berlin
      Brook-Taylor-Str. 2
      12489 Berlin
      Germany
;
_publ_contact_author_email       ramona.metzinger@chemie.hu-berlin.de
_publ_contact_author_fax         0049-30-20936966
_publ_contact_author_name        'Ramona Metzinger'
_publ_contact_author_phone       0049-30-20937391
_publ_section_title
;
 Chiral Tripodal Ligand Containing Three N-Heterocyclic Donor Functions
 and Its Copper Complexes: Crystallization of [LCuI]22+/[L2CuII]2+
 Stereoisomers and Tyrosinase Activity
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12210
_journal_page_last               12217
_journal_paper_doi               10.1021/ic301391s
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C54 H50 Cu N10 O2, 2(F6 P), 2(C2 H3 N)'
_chemical_formula_sum            'C58 H56 Cu F12 N12 O2 P2'
_chemical_formula_weight         1306.63
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.1390(1)
_cell_angle_beta                 105.1060(9)
_cell_angle_gamma                110.5180(9)
_cell_formula_units_Z            1
_cell_length_a                   10.4634(9)
_cell_length_b                   12.84120(10)
_cell_length_c                   12.85810(10)
_cell_measurement_reflns_used    12114
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.63
_cell_measurement_theta_min      2.18
_cell_volume                     1450.54(13)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED (Stoe & Cie, 2002)'
_computing_molecular_graphics    'PLATON, 1990'
_computing_publication_material  'PLATON, 1990'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full .999
_diffrn_measured_fraction_theta_max .999
_diffrn_measurement_device       'Stoe IPDS-2t diffractometer'
_diffrn_measurement_method       'ω-rotation,ω-incr.=1°,319 exposures'
_diffrn_radiation_collimation    '0.5 mm diameter monocapillary'
_diffrn_radiation_monochromator  'planar graphite'
_diffrn_radiation_source         'long fine focus sealed x-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0894
_diffrn_reflns_av_sigmaI/netI    0.0687
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14535
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.25
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.525
_exptl_absorpt_correction_T_max  0.9793
_exptl_absorpt_correction_T_min  0.9207
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
The crystal faces were indexed by microscope on the diffractometer. After 
that a numerical absorption correction basing on a gaussian algorithsm 
was applied, which is implemented in the X-RED program (Stoe, 2002).
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_description       Block
_exptl_crystal_F_000             671
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         .361
_refine_diff_density_min         -.413
_refine_diff_density_rms         .052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     438
_refine_ls_number_reflns         5105
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.0698
_refine_ls_R_factor_gt           0.0476
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0667P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1089
_refine_ls_wR_factor_ref         0.1186
_reflns_number_gt                3854
_reflns_number_total             5105
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301391s_si_001_4.cif
_cod_data_source_block           aa74allp-1_complex3meso
_cod_database_code               4331010
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 0.0000 1.0000 0.0000 0.03873(16) Uani 1 2 d S . .
O1 O 0.0801(2) 0.67963(17) 0.03517(17) 0.0451(5) Uani 1 1 d . . .
N1 N 0.1970(2) 0.98385(19) 0.04403(19) 0.0356(5) Uani 1 1 d . . .
N2 N 0.3187(2) 0.9192(2) 0.16039(19) 0.0384(5) Uani 1 1 d . . .
N3 N -0.0846(2) 0.8374(2) -0.10775(18) 0.0371(5) Uani 1 1 d . . .
N4 N -0.1694(3) 0.6444(2) -0.1488(2) 0.0461(6) Uani 1 1 d . . .
C1 C 0.1871(3) 0.8930(2) 0.0793(2) 0.0346(6) Uani 1 1 d . . .
C2 C 0.4193(3) 1.0308(2) 0.1737(2) 0.0370(6) Uani 1 1 d . . .
C3 C 0.3430(3) 1.0699(2) 0.1013(2) 0.0361(6) Uani 1 1 d . . .
C4 C 0.4045(3) 1.1813(3) 0.0803(2) 0.0413(6) Uani 1 1 d . . .
C5 C 0.3707(4) 1.1807(3) -0.0320(3) 0.0572(8) Uani 1 1 d . . .
H5 H 0.3045 1.1101 -0.0949 0.069 Uiso 1 1 calc R . .
C6 C 0.4363(5) 1.2859(4) -0.0499(4) 0.0773(12) Uani 1 1 d . . .
H6 H 0.4135 1.2861 -0.1248 0.093 Uiso 1 1 calc R . .
C7 C 0.5348(5) 1.3894(4) 0.0433(5) 0.0816(14) Uani 1 1 d . . .
H7 H 0.5794 1.4595 0.0311 0.098 Uiso 1 1 calc R . .
C8 C 0.5681(4) 1.3909(3) 0.1530(5) 0.0756(11) Uani 1 1 d . . .
H8 H 0.6350 1.4617 0.2154 0.091 Uiso 1 1 calc R . .
C9 C 0.5027(4) 1.2878(3) 0.1718(3) 0.0570(8) Uani 1 1 d . . .
H9 H 0.5249 1.2897 0.2474 0.068 Uiso 1 1 calc R . .
C10 C 0.5776(3) 1.0870(2) 0.2479(2) 0.0394(6) Uani 1 1 d . . .
C11 C 0.6823(3) 1.1184(3) 0.1998(3) 0.0485(7) Uani 1 1 d . . .
H11 H 0.6525 1.1018 0.1205 0.058 Uiso 1 1 calc R . .
C12 C 0.8299(4) 1.1739(3) 0.2684(3) 0.0617(9) Uani 1 1 d . . .
H12 H 0.8992 1.1958 0.2351 0.074 Uiso 1 1 calc R . .
C13 C 0.8768(4) 1.1976(3) 0.3857(3) 0.0648(10) Uani 1 1 d . . .
H13 H 0.9770 1.2340 0.4314 0.078 Uiso 1 1 calc R . .
C14 C 0.7735(4) 1.1667(3) 0.4345(3) 0.0643(9) Uani 1 1 d . . .
H14 H 0.8046 1.1829 0.5138 0.077 Uiso 1 1 calc R . .
C15 C 0.6241(3) 1.1119(3) 0.3671(3) 0.0532(8) Uani 1 1 d . . .
H15 H 0.5552 1.0919 0.4010 0.064 Uiso 1 1 calc R . .
C16 C 0.3526(4) 0.8481(3) 0.2286(3) 0.0583(9) Uani 1 1 d . . .
H16A H 0.3335 0.8691 0.2980 0.087 Uiso 1 1 calc R . .
H16B H 0.4546 0.8647 0.2489 0.087 Uiso 1 1 calc R . .
H16C H 0.2916 0.7644 0.1833 0.087 Uiso 1 1 calc R . .
C17 C 0.0479(3) 0.7793(2) 0.0447(2) 0.0369(6) Uani 1 1 d . . .
C18 C 0.1500(4) 0.6592(3) -0.0455(3) 0.0569(8) Uani 1 1 d . . .
H18A H 0.0920 0.6542 -0.1196 0.085 Uiso 1 1 calc R . .
H18B H 0.1577 0.5855 -0.0536 0.085 Uiso 1 1 calc R . .
H18C H 0.2468 0.7241 -0.0171 0.085 Uiso 1 1 calc R . .
C19 C -0.0701(3) 0.7537(2) -0.0698(2) 0.0375(6) Uani 1 1 d . . .
C20 C -0.1930(3) 0.7809(3) -0.2168(2) 0.0435(7) Uani 1 1 d . . .
H20 H -0.2244 0.8185 -0.2643 0.052 Uiso 1 1 calc R . .
C21 C -0.2467(3) 0.6614(3) -0.2437(3) 0.0501(7) Uani 1 1 d . . .
H21 H -0.3210 0.6021 -0.3125 0.060 Uiso 1 1 calc R . .
C22 C -0.2109(4) 0.5268(3) -0.1398(4) 0.0676(10) Uani 1 1 d . . .
H22A H -0.1500 0.4927 -0.1634 0.101 Uiso 1 1 calc R . .
H22B H -0.3126 0.4753 -0.1892 0.101 Uiso 1 1 calc R . .
H22C H -0.1975 0.5351 -0.0610 0.101 Uiso 1 1 calc R . .
C23 C -0.0078(3) 0.7993(3) 0.1430(2) 0.0404(6) Uani 1 1 d . . .
N5 N -0.0120(3) 0.9046(2) 0.1723(2) 0.0548(7) Uani 1 1 d . . .
C27 C -0.0487(4) 0.9354(4) 0.2644(4) 0.0730(11) Uani 1 1 d . . .
H27 H -0.0497 1.0095 0.2883 0.088 Uiso 1 1 calc R . .
C26 C -0.0847(4) 0.8612(4) 0.3243(4) 0.0775(12) Uani 1 1 d . . .
H26 H -0.1083 0.8857 0.3880 0.093 Uiso 1 1 calc R . .
C25 C -0.0854(4) 0.7523(4) 0.2899(3) 0.0712(11) Uani 1 1 d . . .
H25 H -0.1136 0.7002 0.3277 0.085 Uiso 1 1 calc R . .
C24 C -0.0439(4) 0.7196(3) 0.1980(3) 0.0556(8) Uani 1 1 d . . .
H24 H -0.0404 0.6466 0.1741 0.067 Uiso 1 1 calc R . .
P1 P 0.40956(10) 0.26535(9) 0.55504(8) 0.0583(2) Uani 1 1 d . . .
F1A F 0.3617(18) 0.171(3) 0.613(3) 0.117(9) Uani 0.36(3) 1 d P A 1
F1B F 0.3638(13) 0.1358(9) 0.543(3) 0.174(8) Uani 0.64(3) 1 d P A 2
F2 F 0.2442(3) 0.2449(3) 0.5050(2) 0.0908(8) Uani 1 1 d . A .
F3 F 0.5757(3) 0.2865(3) 0.6049(2) 0.0933(8) Uani 1 1 d . A .
F4A F 0.429(2) 0.360(2) 0.659(2) 0.139(10) Uani 0.39(3) 1 d P A 3
F4B F 0.4196(10) 0.301(2) 0.6833(7) 0.135(6) Uani 0.61(3) 1 d P A 4
F5A F 0.4230(11) 0.245(2) 0.4340(6) 0.097(6) Uani 0.57(4) 1 d P A 5
F5B F 0.367(3) 0.162(3) 0.4380(13) 0.127(10) Uani 0.43(4) 1 d P A 6
F6A F 0.4742(12) 0.4047(6) 0.575(2) 0.110(5) Uani 0.57(4) 1 d P A 7
F6B F 0.4363(19) 0.350(4) 0.491(4) 0.134(14) Uani 0.43(4) 1 d P A 8
N6 N 0.0247(6) 0.5198(4) 0.3365(4) 0.1130(15) Uani 1 1 d . . .
C29 C 0.1123(6) 0.5248(4) 0.4136(4) 0.0817(12) Uani 1 1 d . . .
C30 C 0.2230(5) 0.5331(5) 0.5143(4) 0.0916(13) Uani 1 1 d . . .
H30A H 0.2437 0.4653 0.4948 0.137 Uiso 1 1 calc R . .
H30B H 0.1871 0.5342 0.5759 0.137 Uiso 1 1 calc R . .
H30C H 0.3117 0.6054 0.5390 0.137 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 .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu .3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F .0171 .0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P .1023 .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
N3 Cu1 N3 180.00(10) . 2_575
N3 Cu1 N1 84.84(9) . .
N3 Cu1 N1 95.16(9) 2_575 .
N3 Cu1 N1 95.16(9) . 2_575
N3 Cu1 N1 84.84(9) 2_575 2_575
N1 Cu1 N1 180.000(1) . 2_575
C17 O1 C18 114.6(2) . .
C1 N1 C3 106.4(2) . .
C1 N1 Cu1 112.77(17) . .
C3 N1 Cu1 131.23(17) . .
C1 N2 C2 107.5(2) . .
C1 N2 C16 128.2(2) . .
C2 N2 C16 124.2(2) . .
C19 N3 C20 107.6(2) . .
C19 N3 Cu1 119.74(17) . .
C20 N3 Cu1 130.44(19) . .
C19 N4 C21 107.0(2) . .
C19 N4 C22 130.2(3) . .
C21 N4 C22 122.3(3) . .
N1 C1 N2 110.6(2) . .
N1 C1 C17 126.3(2) . .
N2 C1 C17 122.8(2) . .
C3 C2 N2 106.2(2) . .
C3 C2 C10 129.7(3) . .
N2 C2 C10 124.0(2) . .
C2 C3 N1 109.2(2) . .
C2 C3 C4 126.5(3) . .
N1 C3 C4 124.2(2) . .
C9 C4 C5 118.7(3) . .
C9 C4 C3 120.4(3) . .
C5 C4 C3 120.9(3) . .
C6 C5 C4 119.8(4) . .
C6 C5 H5 120.1 . .
C4 C5 H5 120.1 . .
C7 C6 C5 119.7(4) . .
C7 C6 H6 120.1 . .
C5 C6 H6 120.1 . .
C8 C7 C6 120.9(4) . .
C8 C7 H7 119.6 . .
C6 C7 H7 119.6 . .
C7 C8 C9 119.9(4) . .
C7 C8 H8 120.0 . .
C9 C8 H8 120.0 . .
C8 C9 C4 121.0(4) . .
C8 C9 H9 119.5 . .
C4 C9 H9 119.5 . .
C11 C10 C15 119.1(3) . .
C11 C10 C2 119.9(3) . .
C15 C10 C2 121.1(3) . .
C12 C11 C10 120.5(3) . .
C12 C11 H11 119.8 . .
C10 C11 H11 119.8 . .
C11 C12 C13 120.9(3) . .
C11 C12 H12 119.6 . .
C13 C12 H12 119.6 . .
C14 C13 C12 119.2(3) . .
C14 C13 H13 120.4 . .
C12 C13 H13 120.4 . .
C13 C14 C15 120.9(3) . .
C13 C14 H14 119.6 . .
C15 C14 H14 119.6 . .
C14 C15 C10 119.5(3) . .
C14 C15 H15 120.2 . .
C10 C15 H15 120.2 . .
N2 C16 H16A 109.5 . .
N2 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
N2 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
O1 C17 C1 110.7(2) . .
O1 C17 C19 109.1(2) . .
C1 C17 C19 112.1(2) . .
O1 C17 C23 108.8(2) . .
C1 C17 C23 105.9(2) . .
C19 C17 C23 110.2(2) . .
O1 C18 H18A 109.5 . .
O1 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
O1 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
N3 C19 N4 110.0(2) . .
N3 C19 C17 124.1(2) . .
N4 C19 C17 125.8(2) . .
C21 C20 N3 108.6(3) . .
C21 C20 H20 125.7 . .
N3 C20 H20 125.7 . .
C20 C21 N4 106.7(3) . .
C20 C21 H21 126.6 . .
N4 C21 H21 126.6 . .
N4 C22 H22A 109.5 . .
N4 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
N4 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
N5 C23 C24 124.1(3) . .
N5 C23 C17 111.9(2) . .
C24 C23 C17 124.0(3) . .
C23 N5 C27 116.8(3) . .
N5 C27 C26 122.4(4) . .
N5 C27 H27 118.8 . .
C26 C27 H27 118.8 . .
C25 C26 C27 119.7(4) . .
C25 C26 H26 120.2 . .
C27 C26 H26 120.2 . .
C26 C25 C24 119.3(4) . .
C26 C25 H25 120.4 . .
C24 C25 H25 120.4 . .
C23 C24 C25 117.7(3) . .
C23 C24 H24 121.2 . .
C25 C24 H24 121.2 . .
F4A P1 F6B 92(3) . .
F4A P1 F1B 123(2) . .
F6B P1 F1B 144(2) . .
F4A P1 F4B 32.9(9) . .
F6B P1 F4B 125(2) . .
F1B P1 F4B 91.0(14) . .
F4A P1 F5A 142.1(19) . .
F6B P1 F5A 50(2) . .
F1B P1 F5A 94.5(16) . .
F4B P1 F5A 171.5(9) . .
F4A P1 F1A 89.2(19) . .
F6B P1 F1A 173.2(9) . .
F1B P1 F1A 34.3(7) . .
F4B P1 F1A 57.1(13) . .
F5A P1 F1A 128.7(16) . .
F4A P1 F5B 172.2(8) . .
F6B P1 F5B 87(3) . .
F1B P1 F5B 57(2) . .
F4B P1 F5B 147.8(19) . .
F5A P1 F5B 38.7(9) . .
F1A P1 F5B 91(2) . .
F4A P1 F2 86.5(5) . .
F6B P1 F2 84.2(4) . .
F1B P1 F2 92.6(5) . .
F4B P1 F2 93.1(5) . .
F5A P1 F2 93.2(2) . .
F1A P1 F2 89.1(4) . .
F5B P1 F2 85.7(6) . .
F4A P1 F3 93.5(5) . .
F6B P1 F3 95.4(4) . .
F1B P1 F3 87.7(5) . .
F4B P1 F3 87.1(5) . .
F5A P1 F3 86.6(2) . .
F1A P1 F3 91.2(4) . .
F5B P1 F3 94.3(6) . .
F2 P1 F3 179.63(16) . .
F4A P1 F6A 56.2(19) . .
F6B P1 F6A 37.5(12) . .
F1B P1 F6A 174.4(7) . .
F4B P1 F6A 87.9(14) . .
F5A P1 F6A 86.0(14) . .
F1A P1 F6A 145.0(16) . .
F5B P1 F6A 124(2) . .
F2 P1 F6A 93.0(5) . .
F3 P1 F6A 86.7(5) . .
N6 C29 C30 178.4(5) . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N3 1.927(2) .
Cu1 N3 1.927(2) 2_575
Cu1 N1 2.088(2) .
Cu1 N1 2.088(2) 2_575
O1 C17 1.419(3) .
O1 C18 1.441(4) .
N1 C1 1.333(3) .
N1 C3 1.389(3) .
N2 C1 1.360(3) .
N2 C2 1.386(4) .
N2 C16 1.478(3) .
N3 C19 1.323(3) .
N3 C20 1.370(3) .
N4 C19 1.346(4) .
N4 C21 1.389(4) .
N4 C22 1.462(4) .
C1 C17 1.518(4) .
C2 C3 1.371(4) .
C2 C10 1.475(4) .
C3 C4 1.472(4) .
C4 C9 1.382(4) .
C4 C5 1.391(4) .
C5 C6 1.390(5) .
C5 H5 0.9300 .
C6 C7 1.373(6) .
C6 H6 0.9300 .
C7 C8 1.355(7) .
C7 H7 0.9300 .
C8 C9 1.375(5) .
C8 H8 0.9300 .
C9 H9 0.9300 .
C10 C11 1.382(4) .
C10 C15 1.397(4) .
C11 C12 1.372(4) .
C11 H11 0.9300 .
C12 C13 1.376(5) .
C12 H12 0.9300 .
C13 C14 1.375(5) .
C13 H13 0.9300 .
C14 C15 1.384(4) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C17 C19 1.527(4) .
C17 C23 1.528(4) .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C20 C21 1.351(4) .
C20 H20 0.9300 .
C21 H21 0.9300 .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C23 N5 1.332(4) .
C23 C24 1.382(4) .
N5 C27 1.349(5) .
C27 C26 1.380(6) .
C27 H27 0.9300 .
C26 C25 1.356(6) .
C26 H26 0.9300 .
C25 C24 1.384(5) .
C25 H25 0.9300 .
C24 H24 0.9300 .
P1 F4A 1.487(12) .
P1 F6B 1.510(9) .
P1 F1B 1.515(8) .
P1 F4B 1.564(8) .
P1 F5A 1.566(5) .
P1 F1A 1.568(13) .
P1 F5B 1.574(10) .
P1 F2 1.579(2) .
P1 F3 1.585(2) .
P1 F6A 1.602(7) .
N6 C29 1.132(6) .
C29 C30 1.447(7) .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139138004
