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#$Date: 2021-11-16 12:36:02 +0200 (Tue, 16 Nov 2021) $
#$Revision: 270688 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/52/1565259.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_1565259
loop_
_publ_author_name
'Singh, Munendra Pal'
'Baruah, Jubaraj B.'
_publ_section_title
;
 Detection of hydroxyaromatics in a superior manner by a water soluble
 fluorescent iron-complex
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119467
_journal_paper_doi               10.1016/j.ica.2020.119467
_journal_volume                  504
_journal_year                    2020
_chemical_formula_sum            'C66 H56 Fe2 N10 O30'
_chemical_formula_weight         1580.90
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                87.033(5)
_cell_angle_beta                 74.570(5)
_cell_angle_gamma                86.487(5)
_cell_formula_units_Z            1
_cell_length_a                   9.5174(5)
_cell_length_b                   13.3262(8)
_cell_length_c                   13.7708(8)
_cell_measurement_reflns_used    3601
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.8840
_cell_measurement_theta_min      3.4020
_cell_volume                     1679.30(17)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_unetI/netI     0.0517
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12391
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.050
_diffrn_reflns_theta_max         25.050
_diffrn_reflns_theta_min         2.891
_exptl_absorpt_coefficient_mu    0.533
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38637
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_description       block
_exptl_crystal_F_000             814
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.377
_refine_diff_density_min         -0.543
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     504
_refine_ls_number_reflns         5946
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0553
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0836P)²+1.0124P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1431
_refine_ls_wR_factor_ref         0.1656
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4431
_reflns_number_total             5946
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ICA-2020-504-119467.cif
_cod_data_source_block           complex5
_cod_database_code               1565259
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.29914(6) 0.45302(4) 0.29448(4) 0.0484(2) Uani 1 1 d . . . . .
O1 O 0.6301(3) 0.13753(19) 0.92887(19) 0.0511(6) Uani 1 1 d . . . . .
O13 O 0.8690(3) 0.74255(19) 1.13899(17) 0.0495(6) Uani 1 1 d . . . . .
H13 H 0.9239 0.6932 1.1418 0.074 Uiso 1 1 calc R U . . .
O12 O 0.6173(3) 0.8716(2) 0.89983(19) 0.0564(7) Uani 1 1 d . . . . .
H12 H 0.5492 0.8733 0.9509 0.085 Uiso 1 1 calc R U . . .
O7 O 0.1746(3) 0.3379(2) 0.35438(19) 0.0598(7) Uani 1 1 d . . . . .
O15 O 0.6341(3) 0.8194(3) 0.2951(2) 0.0636(8) Uani 1 1 d G . . . .
H15A H 0.7168 0.7970 0.2605 0.095 Uiso 1 1 d G U . . .
O11 O 1.1012(3) 0.7397(2) 0.78474(18) 0.0582(7) Uani 1 1 d . . . . .
H11 H 1.1730 0.7243 0.8056 0.087 Uiso 1 1 calc R U . . .
O6 O 0.4924(3) 0.3703(2) 0.2600(2) 0.0584(7) Uani 1 1 d . . . . .
N4 N 0.3388(3) 0.42910(19) 0.14279(19) 0.0350(6) Uani 1 1 d . . . . .
O8 O 0.4021(3) 0.5795(2) 0.3063(2) 0.0619(7) Uani 1 1 d . . . . .
N3 N 0.8489(3) 0.1176(2) 0.81384(19) 0.0394(6) Uani 1 1 d . . . . .
O2 O 1.0652(3) 0.0920(2) 0.69793(18) 0.0599(7) Uani 1 1 d . . . . .
O3 O 0.1379(3) 0.5338(2) 0.25215(19) 0.0652(8) Uani 1 1 d . . . . .
N5 N 0.2611(3) 0.4682(2) 0.4465(2) 0.0428(7) Uani 1 1 d . . . . .
O5 O 0.6671(3) 0.2982(2) 0.1376(2) 0.0700(8) Uani 1 1 d . . . . .
O4 O 0.0243(3) 0.5691(2) 0.1311(2) 0.0706(9) Uani 1 1 d . . . . .
C12 C 1.0311(3) -0.0226(2) 1.0372(2) 0.0298(6) Uani 1 1 d . . . . .
O9 O 0.4610(4) 0.6825(2) 0.4112(2) 0.0791(10) Uani 1 1 d . . . . .
C31 C 0.7443(3) 0.8107(2) 1.0224(2) 0.0351(7) Uani 1 1 d . . . . .
H31 H 0.6653 0.8299 1.0753 0.042 Uiso 1 1 calc R U . . .
N1 N 0.6432(4) -0.1140(3) 0.4772(3) 0.0600(9) Uani 1 1 d . . . . .
C11 C 0.9456(3) -0.0267(2) 1.1382(2) 0.0339(7) Uani 1 1 d . . . . .
C32 C 0.8683(3) 0.7638(2) 1.0407(2) 0.0350(7) Uani 1 1 d . . . . .
C8 C 0.8239(3) 0.0630(2) 0.9897(2) 0.0326(7) Uani 1 1 d . . . . .
O10 O 0.0498(4) 0.2590(3) 0.4953(2) 0.0844(10) Uani 1 1 d . . . . .
C9 C 0.7452(3) 0.0598(2) 1.0895(2) 0.0386(7) Uani 1 1 d . . . . .
H9 H 0.6504 0.0878 1.1074 0.046 Uiso 1 1 calc R U . . .
C33 C 0.9892(3) 0.7393(2) 0.9631(2) 0.0370(7) Uani 1 1 d . . . . .
H33 H 1.0728 0.7089 0.9767 0.044 Uiso 1 1 calc R U . . .
C30 C 0.7403(3) 0.8286(2) 0.9233(3) 0.0380(7) Uani 1 1 d . . . . .
C7 C 0.7583(3) 0.1079(2) 0.9113(2) 0.0367(7) Uani 1 1 d . . . . .
C10 C 0.8054(3) 0.0153(2) 1.1635(2) 0.0395(8) Uani 1 1 d . . . . .
H10 H 0.7509 0.0139 1.2305 0.047 Uiso 1 1 calc R U . . .
C15 C 0.2441(3) 0.4676(2) 0.0941(2) 0.0383(7) Uani 1 1 d . . . . .
C19 C 0.4603(3) 0.3770(2) 0.0970(3) 0.0394(8) Uani 1 1 d . . . . .
C28 C 0.9838(3) 0.7610(2) 0.8644(2) 0.0394(8) Uani 1 1 d . . . . .
C29 C 0.8585(4) 0.8039(3) 0.8434(2) 0.0410(8) Uani 1 1 d . . . . .
H29 H 0.8537 0.8158 0.7772 0.049 Uiso 1 1 calc R U . . .
C13 C 0.9940(4) 0.0801(3) 0.7843(2) 0.0407(8) Uani 1 1 d . . . . .
C26 C 0.3180(4) 0.5436(3) 0.4792(3) 0.0486(9) Uani 1 1 d . . . . .
C18 C 0.4897(4) 0.3619(2) -0.0052(3) 0.0455(9) Uani 1 1 d . . . . .
H18 H 0.5740 0.3259 -0.0386 0.055 Uiso 1 1 calc R U . . .
C16 C 0.2660(4) 0.4539(3) -0.0077(3) 0.0460(8) Uani 1 1 d . . . . .
H16 H 0.1984 0.4792 -0.0418 0.055 Uiso 1 1 calc R U . . .
C20 C 0.5497(4) 0.3445(3) 0.1688(3) 0.0464(8) Uani 1 1 d . . . . .
C17 C 0.3919(4) 0.4013(3) -0.0568(3) 0.0501(9) Uani 1 1 d . . . . .
H17 H 0.4111 0.3922 -0.1257 0.060 Uiso 1 1 calc R U . . .
C22 C 0.1823(4) 0.3999(3) 0.5084(3) 0.0465(9) Uani 1 1 d . . . . .
C6 C 0.7889(4) 0.1706(3) 0.7354(3) 0.0492(9) Uani 1 1 d . . . . .
H6A H 0.8675 0.2010 0.6847 0.059 Uiso 1 1 calc R U . . .
H6B H 0.7199 0.2241 0.7658 0.059 Uiso 1 1 calc R U . . .
N2 N 0.6963(5) -0.0482(3) 0.5979(3) 0.0763(11) Uani 1 1 d . . . . .
C27 C 0.4012(4) 0.6094(3) 0.3939(3) 0.0573(10) Uani 1 1 d . . . . .
C14 C 0.1234(4) 0.5288(3) 0.1630(3) 0.0513(9) Uani 1 1 d . . . . .
O14 O 0.8803(6) 0.1481(4) 0.4045(3) 0.1251(17) Uani 1 1 d G . . . .
H14B H 0.8916 0.1700 0.3440 0.188 Uiso 1 1 d G U . . .
H14A H 0.9464 0.1699 0.4278 0.188 Uiso 1 1 d G U . . .
C21 C 0.1292(4) 0.3236(3) 0.4507(3) 0.0556(10) Uani 1 1 d . . . . .
C23 C 0.1597(4) 0.4053(3) 0.6109(3) 0.0596(11) Uani 1 1 d . . . . .
H23 H 0.1070 0.3573 0.6548 0.072 Uiso 1 1 calc R U . . .
C25 C 0.2964(5) 0.5540(4) 0.5821(3) 0.0672(12) Uani 1 1 d . . . . .
H25 H 0.3346 0.6072 0.6062 0.081 Uiso 1 1 calc R U . . .
C1 C 0.7232(5) -0.0484(3) 0.5005(3) 0.0667(12) Uani 1 1 d . . . . .
H1 H 0.7887 -0.0083 0.4550 0.080 Uiso 1 1 calc R U . . .
C24 C 0.2175(5) 0.4842(4) 0.6471(3) 0.0752(14) Uani 1 1 d . . . . .
H24 H 0.2025 0.4897 0.7163 0.090 Uiso 1 1 calc R U . . .
C2 C 0.5630(5) -0.1590(3) 0.5621(4) 0.0734(13) Uani 1 1 d . . . . .
H2 H 0.4984 -0.2096 0.5659 0.088 Uiso 1 1 calc R U . . .
C5 C 0.7116(7) 0.0985(4) 0.6845(4) 0.103(2) Uani 1 1 d . . . . .
H5A H 0.6258 0.0760 0.7345 0.124 Uiso 1 1 calc R U . . .
H5B H 0.6780 0.1367 0.6324 0.124 Uiso 1 1 calc R U . . .
C3 C 0.5937(6) -0.1169(4) 0.6402(3) 0.0800(15) Uani 1 1 d . . . . .
H3 H 0.5539 -0.1314 0.7085 0.096 Uiso 1 1 calc R U . . .
C4 C 0.7913(6) 0.0146(4) 0.6417(4) 0.0939(17) Uani 1 1 d . . . . .
H4B H 0.8261 -0.0252 0.6923 0.113 Uiso 1 1 calc R U . . .
H4A H 0.8754 0.0350 0.5888 0.113 Uiso 1 1 calc R U . . .
H1N H 0.657(5) -0.128(3) 0.408(4) 0.080(14) Uiso 1 1 d . . . . .
H15B H 0.586(5) 0.777(3) 0.314(3) 0.064(15) Uiso 1 1 d . . . . .
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'
Fe Fe 0.3463 0.8444 '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'
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
O7 Fe1 O3 94.39(12) . .
O7 Fe1 O8 152.19(11) . .
O3 Fe1 O8 91.93(13) . .
O7 Fe1 O6 96.02(12) . .
O3 Fe1 O6 150.83(11) . .
O8 Fe1 O6 91.44(12) . .
O7 Fe1 N5 76.35(11) . .
O3 Fe1 N5 106.61(11) . .
O8 Fe1 N5 75.88(11) . .
O6 Fe1 N5 102.31(11) . .
O7 Fe1 N4 101.18(10) . .
O3 Fe1 N4 75.52(10) . .
O8 Fe1 N4 106.63(10) . .
O6 Fe1 N4 75.76(10) . .
N5 Fe1 N4 176.77(11) . .
C32 O13 H13 109.5 . .
C30 O12 H12 109.5 . .
C21 O7 Fe1 120.9(2) . .
H15A O15 H15B 109.6 . .
C28 O11 H11 109.5 . .
C20 O6 Fe1 119.7(2) . .
C15 N4 C19 122.5(3) . .
C15 N4 Fe1 118.8(2) . .
C19 N4 Fe1 118.6(2) . .
C27 O8 Fe1 119.8(2) . .
C7 N3 C13 124.4(3) . .
C7 N3 C6 118.4(3) . .
C13 N3 C6 117.2(3) . .
C14 O3 Fe1 120.5(2) . .
C26 N5 C22 122.8(3) . .
C26 N5 Fe1 118.9(2) . .
C22 N5 Fe1 118.3(2) . .
C12 C12 C8 120.0(3) 2_757 2_757
C12 C12 C11 118.7(3) 2_757 .
C8 C12 C11 121.3(3) 2_757 .
C32 C31 C30 118.2(3) . .
C32 C31 H31 120.9 . .
C30 C31 H31 120.9 . .
C1 N1 C2 109.5(4) . .
C1 N1 H1N 119(3) . .
C2 N1 H1N 131(3) . .
C10 C11 C12 120.5(3) . .
C10 C11 C13 120.2(3) . 2_757
C12 C11 C13 119.2(3) . 2_757
O13 C32 C31 117.9(3) . .
O13 C32 C33 120.5(3) . .
C31 C32 C33 121.6(3) . .
C9 C8 C12 119.5(3) . 2_757
C9 C8 C7 120.7(3) . .
C12 C8 C7 119.7(3) 2_757 .
C8 C9 C10 121.0(3) . .
C8 C9 H9 119.5 . .
C10 C9 H9 119.5 . .
C32 C33 C28 118.9(3) . .
C32 C33 H33 120.6 . .
C28 C33 H33 120.6 . .
O12 C30 C31 121.2(3) . .
O12 C30 C29 117.0(3) . .
C31 C30 C29 121.8(3) . .
O1 C7 N3 119.9(3) . .
O1 C7 C8 122.7(3) . .
N3 C7 C8 117.4(3) . .
C11 C10 C9 120.2(3) . .
C11 C10 H10 119.9 . .
C9 C10 H10 119.9 . .
N4 C15 C16 121.0(3) . .
N4 C15 C14 110.9(3) . .
C16 C15 C14 128.0(3) . .
N4 C19 C18 119.3(3) . .
N4 C19 C20 111.6(3) . .
C18 C19 C20 129.1(3) . .
O11 C28 C29 117.8(3) . .
O11 C28 C33 121.3(3) . .
C29 C28 C33 120.9(3) . .
C28 C29 C30 118.5(3) . .
C28 C29 H29 120.8 . .
C30 C29 H29 120.8 . .
O2 C13 N3 120.1(3) . .
O2 C13 C11 122.3(3) . 2_757
N3 C13 C11 117.6(3) . 2_757
N5 C26 C25 119.9(3) . .
N5 C26 C27 111.9(3) . .
C25 C26 C27 128.2(4) . .
C17 C18 C19 118.8(3) . .
C17 C18 H18 120.6 . .
C19 C18 H18 120.6 . .
C17 C16 C15 117.4(3) . .
C17 C16 H16 121.3 . .
C15 C16 H16 121.3 . .
O5 C20 O6 126.2(4) . .
O5 C20 C19 119.6(3) . .
O6 C20 C19 114.3(3) . .
C16 C17 C18 120.9(3) . .
C16 C17 H17 119.5 . .
C18 C17 H17 119.5 . .
N5 C22 C23 119.9(3) . .
N5 C22 C21 111.5(3) . .
C23 C22 C21 128.6(3) . .
N3 C6 C5 111.7(3) . .
N3 C6 H6A 109.3 . .
C5 C6 H6A 109.3 . .
N3 C6 H6B 109.3 . .
C5 C6 H6B 109.3 . .
H6A C6 H6B 107.9 . .
C1 N2 C3 109.5(4) . .
C1 N2 C4 117.3(4) . .
C3 N2 C4 132.7(4) . .
O9 C27 O8 126.3(4) . .
O9 C27 C26 120.3(4) . .
O8 C27 C26 113.4(3) . .
O4 C14 O3 126.1(4) . .
O4 C14 C15 120.0(4) . .
O3 C14 C15 113.8(3) . .
H14B O14 H14A 109.5 . .
O10 C21 O7 126.7(4) . .
O10 C21 C22 120.3(4) . .
O7 C21 C22 113.0(3) . .
C22 C23 C24 118.4(4) . .
C22 C23 H23 120.8 . .
C24 C23 H23 120.8 . .
C24 C25 C26 118.5(4) . .
C24 C25 H25 120.8 . .
C26 C25 H25 120.8 . .
N2 C1 N1 108.5(4) . .
N2 C1 H1 125.8 . .
N1 C1 H1 125.8 . .
C25 C24 C23 120.6(4) . .
C25 C24 H24 119.7 . .
C23 C24 H24 119.7 . .
C3 C2 N1 107.2(4) . .
C3 C2 H2 126.4 . .
N1 C2 H2 126.4 . .
C4 C5 C6 117.4(5) . .
C4 C5 H5A 108.0 . .
C6 C5 H5A 108.0 . .
C4 C5 H5B 108.0 . .
C6 C5 H5B 108.0 . .
H5A C5 H5B 107.2 . .
C2 C3 N2 105.4(4) . .
C2 C3 H3 127.3 . .
N2 C3 H3 127.3 . .
C5 C4 N2 109.8(5) . .
C5 C4 H4B 109.7 . .
N2 C4 H4B 109.7 . .
C5 C4 H4A 109.7 . .
N2 C4 H4A 109.7 . .
H4B C4 H4A 108.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O7 2.003(3) .
Fe1 O3 2.016(3) .
Fe1 O8 2.036(3) .
Fe1 O6 2.041(3) .
Fe1 N5 2.045(3) .
Fe1 N4 2.060(3) .
O1 C7 1.223(4) .
O13 C32 1.370(4) .
O13 H13 0.8200 .
O12 C30 1.380(4) .
O12 H12 0.8200 .
O7 C21 1.289(5) .
O15 H15A 0.8501 .
O15 H15B 0.74(4) .
O11 C28 1.369(4) .
O11 H11 0.8200 .
O6 C20 1.284(4) .
N4 C15 1.324(4) .
N4 C19 1.332(4) .
O8 C27 1.288(5) .
N3 C7 1.393(4) .
N3 C13 1.400(4) .
N3 C6 1.481(4) .
O2 C13 1.210(4) .
O3 C14 1.277(5) .
N5 C26 1.322(5) .
N5 C22 1.335(4) .
O5 C20 1.225(4) .
O4 C14 1.227(4) .
C12 C12 1.405(6) 2_757
C12 C8 1.410(4) 2_757
C12 C11 1.412(4) .
O9 C27 1.223(5) .
C31 C32 1.378(4) .
C31 C30 1.383(5) .
C31 H31 0.9300 .
N1 C1 1.299(5) .
N1 C2 1.348(5) .
N1 H1N 0.95(5) .
C11 C10 1.377(4) .
C11 C13 1.475(5) 2_757
C32 C33 1.381(4) .
C8 C9 1.378(4) .
C8 C12 1.410(4) 2_757
C8 C7 1.470(5) .
O10 C21 1.212(4) .
C9 C10 1.388(5) .
C9 H9 0.9300 .
C33 C28 1.388(5) .
C33 H33 0.9300 .
C30 C29 1.385(5) .
C10 H10 0.9300 .
C15 C16 1.382(5) .
C15 C14 1.506(5) .
C19 C18 1.384(5) .
C19 C20 1.499(5) .
C28 C29 1.384(5) .
C29 H29 0.9300 .
C13 C11 1.475(5) 2_757
C26 C25 1.389(5) .
C26 C27 1.504(5) .
C18 C17 1.379(5) .
C18 H18 0.9300 .
C16 C17 1.378(5) .
C16 H16 0.9300 .
C17 H17 0.9300 .
C22 C23 1.374(5) .
C22 C21 1.510(5) .
C6 C5 1.546(6) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
N2 C1 1.296(6) .
N2 C3 1.372(6) .
N2 C4 1.522(6) .
O14 H14B 0.8499 .
O14 H14A 0.8501 .
C23 C24 1.389(6) .
C23 H23 0.9300 .
C25 C24 1.368(6) .
C25 H25 0.9300 .
C1 H1 0.9300 .
C24 H24 0.9300 .
C2 C3 1.344(6) .
C2 H2 0.9300 .
C5 C4 1.378(7) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C3 H3 0.9300 .
C4 H4B 0.9700 .
C4 H4A 0.9700 .
