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#$Date: 2020-05-04 19:50:11 +0300 (Mon, 04 May 2020) $
#$Revision: 251494 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/42/7704280.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_7704280
loop_
_publ_author_name
'Song, Jian-Biao'
'Wang, Pengfei'
'Yan, Li'
'Hao, Liang'
'Khan, Maroof Ahmad'
'Liu, Gui-Lei'
'Li, Hui'
_publ_section_title
;
 Crystal structures, red-shifted luminescence and iodide-anion recognition
 properties of four novel D-A type Zn(ii) complexes.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4358
_journal_page_last               4368
_journal_paper_doi               10.1039/c9dt04840e
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C32 H36 N4 O4 Zn'
_chemical_formula_weight         606.02
_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-2018/3
_audit_update_record
;
2019-06-15 deposited with the CCDC.	2020-02-25 downloaded from the CCDC.
;
_cell_angle_alpha                99.06(3)
_cell_angle_beta                 102.13(2)
_cell_angle_gamma                104.723(18)
_cell_formula_units_Z            2
_cell_length_a                   7.3811(13)
_cell_length_b                   13.9023(18)
_cell_length_c                   16.664(2)
_cell_measurement_reflns_used    1659
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.82
_cell_measurement_theta_min      2.56
_cell_volume                     1576.2(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_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  0.1279
_diffrn_reflns_av_unetI/netI     0.2961
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8602
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        24.977
_diffrn_reflns_theta_max         24.977
_diffrn_reflns_theta_min         1.554
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.820
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_description       plate
_exptl_crystal_F_000             636
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.030
_exptl_transmission_factor_max   0.979
_exptl_transmission_factor_min   0.733
_refine_diff_density_max         1.022
_refine_diff_density_min         -1.010
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         5389
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.2595
_refine_ls_R_factor_gt           0.1108
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0198P)²+5.1544P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1782
_refine_ls_wR_factor_ref         0.2209
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2700
_reflns_number_total             5389
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt04840e2.cif
_cod_data_source_block           1_CCDC2
_cod_database_code               7704280
_shelx_shelxl_version_number     2018/3
_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
Zn1 Zn 0.29539(14) 0.70111(7) 0.71285(6) 0.0388(3) Uani 1 1 d . . . . .
O1 O 0.1759(7) 0.7337(4) 0.8059(3) 0.0412(14) Uani 1 1 d . . . . .
O2 O 0.2534(8) 0.5570(4) 0.7174(4) 0.0500(16) Uani 1 1 d . . . . .
N2 N 0.2328(9) 0.8287(5) 0.6741(4) 0.0364(16) Uani 1 1 d . . . . .
O3 O 0.5868(8) 0.7608(5) 0.7634(4) 0.069(2) Uani 1 1 d . . . . .
H3 H 0.664805 0.731435 0.746452 0.082 Uiso 1 1 d R U . . .
C7 C 0.2806(10) 0.7456(6) 0.5449(5) 0.037(2) Uani 1 1 d . . . . .
C23 C 0.2332(12) 0.3783(7) 0.6878(6) 0.051(2) Uani 1 1 d . . . . .
N1 N 0.2778(9) 0.6626(5) 0.5857(4) 0.0422(18) Uani 1 1 d . . . . .
C21 C 0.2418(11) 0.4790(6) 0.5762(6) 0.042(2) Uani 1 1 d . . . . .
O4 O 0.8055(9) 0.6529(6) 0.7069(5) 0.081(2) Uani 1 1 d . . . . .
H4 H 0.919284 0.678861 0.733685 0.122 Uiso 1 1 calc R U . . .
C8 C 0.2484(10) 0.8329(6) 0.5911(5) 0.038(2) Uani 1 1 d . . . . .
C4 C 0.2605(12) 0.9137(7) 0.4716(5) 0.046(2) Uani 1 1 d . . . . .
C12 C 0.2002(11) 0.8433(7) 0.9372(6) 0.046(2) Uani 1 1 d . . . . .
C11 C 0.1986(11) 0.8266(6) 0.8490(5) 0.040(2) Uani 1 1 d . . . . .
C6 C 0.3213(11) 0.7470(7) 0.4668(5) 0.044(2) Uani 1 1 d . . . . .
H6A H 0.354934 0.693348 0.439096 0.052 Uiso 1 1 calc R U . . .
C5 C 0.2309(11) 0.9136(6) 0.5516(5) 0.041(2) Uani 1 1 d . . . . .
H5A H 0.199030 0.967893 0.579339 0.049 Uiso 1 1 calc R U . . .
N4 N 0.2072(13) 1.0584(7) 0.3994(5) 0.078(3) Uani 1 1 d . . . . .
C22 C 0.2424(11) 0.4756(6) 0.6631(6) 0.044(2) Uani 1 1 d . . . . .
C3 C 0.3103(11) 0.8311(7) 0.4308(5) 0.043(2) Uani 1 1 d . . . . .
C16 C 0.1899(15) 0.7541(8) 0.9819(6) 0.063(3) Uani 1 1 d . . . . .
C24 C 0.2269(13) 0.2950(7) 0.6282(8) 0.066(3) Uani 1 1 d . . . . .
H24A H 0.223534 0.233851 0.644681 0.079 Uiso 1 1 calc R U . . .
C10 C 0.2150(11) 0.9132(6) 0.8105(5) 0.041(2) Uani 1 1 d . . . . .
C2 C 0.2330(12) 0.9968(7) 0.4314(5) 0.048(2) Uani 1 1 d . . . . .
C15 C 0.2237(14) 1.0112(7) 0.8568(6) 0.057(3) Uani 1 1 d . . . . .
H15A H 0.232277 1.065932 0.830617 0.069 Uiso 1 1 calc R U . . .
C26 C 0.2326(12) 0.3869(7) 0.5182(6) 0.056(3) Uani 1 1 d . . . . .
H26A H 0.231861 0.388700 0.462559 0.068 Uiso 1 1 calc R U . . .
C13 C 0.2110(14) 0.9405(8) 0.9774(6) 0.062(3) Uani 1 1 d . . . . .
H13A H 0.213023 0.951338 1.034155 0.074 Uiso 1 1 calc R U . . .
C27 C 0.2411(15) 0.3745(7) 0.7782(7) 0.064(3) Uani 1 1 d . . . . .
C9 C 0.2242(12) 0.9077(6) 0.7238(6) 0.044(2) Uani 1 1 d . . . . .
H9A H 0.223781 0.965579 0.702430 0.053 Uiso 1 1 calc R U . . .
C1 C 0.3687(14) 0.8391(7) 0.3512(7) 0.057(3) Uani 1 1 d . . . . .
N3 N 0.4189(16) 0.8478(8) 0.2965(6) 0.087(3) Uani 1 1 d . . . . .
C25 C 0.2252(13) 0.2980(7) 0.5441(7) 0.064(3) Uani 1 1 d . . . . .
H25A H 0.219031 0.239651 0.506368 0.076 Uiso 1 1 calc R U . . .
C17 C 0.3481(16) 0.7039(9) 0.9730(7) 0.087(4) Uani 1 1 d . . . . .
H17A H 0.336256 0.648855 1.001792 0.131 Uiso 1 1 calc R U . . .
H17B H 0.334384 0.677845 0.914500 0.131 Uiso 1 1 calc R U . . .
H17C H 0.473203 0.753341 0.997271 0.131 Uiso 1 1 calc R U . . .
C29 C 0.0708(16) 0.4038(9) 0.8057(7) 0.084(3) Uani 1 1 d . . . . .
H29A H 0.080817 0.400510 0.863509 0.127 Uiso 1 1 calc R U . . .
H29B H 0.076203 0.471941 0.799572 0.127 Uiso 1 1 calc R U . . .
H29C H -0.050119 0.357236 0.771029 0.127 Uiso 1 1 calc R U . . .
C19 C 0.2150(19) 0.7918(10) 1.0773(6) 0.102(5) Uani 1 1 d . . . . .
H19A H 0.117275 0.823938 1.085173 0.153 Uiso 1 1 calc R U . . .
H19B H 0.201921 0.734750 1.103804 0.153 Uiso 1 1 calc R U . . .
H19C H 0.341191 0.839979 1.102165 0.153 Uiso 1 1 calc R U . . .
C20 C 0.2546(11) 0.5695(7) 0.5435(6) 0.048(2) Uani 1 1 d . . . . .
H20A H 0.245485 0.561688 0.486217 0.057 Uiso 1 1 calc R U . . .
C28 C 0.2201(17) 0.2618(8) 0.7927(8) 0.091(4) Uani 1 1 d . . . . .
H28A H 0.225624 0.261829 0.850808 0.136 Uiso 1 1 calc R U . . .
H28B H 0.098024 0.216459 0.757951 0.136 Uiso 1 1 calc R U . . .
H28C H 0.324004 0.239276 0.778143 0.136 Uiso 1 1 calc R U . . .
C31 C 0.7542(15) 0.5430(8) 0.6980(7) 0.078(3) Uani 1 1 d . . . . .
H31A H 0.866305 0.520640 0.695911 0.117 Uiso 1 1 calc R U . . .
H31B H 0.653657 0.510202 0.647047 0.117 Uiso 1 1 calc R U . . .
H31C H 0.708769 0.525422 0.745286 0.117 Uiso 1 1 calc R U . . .
C14 C 0.2193(15) 1.0239(8) 0.9388(6) 0.066(3) Uani 1 1 d . . . . .
H14A H 0.221793 1.086760 0.968911 0.079 Uiso 1 1 calc R U . . .
C32 C 0.6939(15) 0.8608(9) 0.8097(8) 0.102(4) Uani 1 1 d . . . . .
H32A H 0.829452 0.866083 0.825227 0.153 Uiso 1 1 calc R U . . .
H32B H 0.673672 0.908839 0.775792 0.153 Uiso 1 1 calc R U . . .
H32C H 0.651194 0.875453 0.859637 0.153 Uiso 1 1 calc R U . . .
C30 C 0.4360(16) 0.4434(9) 0.8384(7) 0.086(4) Uani 1 1 d . . . . .
H30A H 0.435948 0.439161 0.895292 0.130 Uiso 1 1 calc R U . . .
H30B H 0.540496 0.421305 0.824016 0.130 Uiso 1 1 calc R U . . .
H30C H 0.452805 0.512764 0.833159 0.130 Uiso 1 1 calc R U . . .
C18 C -0.0110(16) 0.6712(9) 0.9450(7) 0.092(4) Uani 1 1 d . . . . .
H18A H -0.112621 0.701408 0.950010 0.139 Uiso 1 1 calc R U . . .
H18B H -0.025888 0.643099 0.886721 0.139 Uiso 1 1 calc R U . . .
H18C H -0.018302 0.617857 0.975578 0.139 Uiso 1 1 calc R U . . .
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'
Zn Zn 0.2839 1.4301 '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
O2 Zn1 O1 94.9(2) . . ?
O2 Zn1 O3 102.0(3) . . ?
O1 Zn1 O3 105.6(3) . . ?
O2 Zn1 N1 89.3(3) . . ?
O1 Zn1 N1 150.8(2) . . ?
O3 Zn1 N1 101.8(3) . . ?
O2 Zn1 N2 157.4(2) . . ?
O1 Zn1 N2 85.8(2) . . ?
O3 Zn1 N2 99.6(3) . . ?
N1 Zn1 N2 79.6(3) . . ?
C11 O1 Zn1 125.6(5) . . ?
C22 O2 Zn1 133.5(5) . . ?
C9 N2 C8 120.4(7) . . ?
C9 N2 Zn1 124.9(5) . . ?
C8 N2 Zn1 113.1(5) . . ?
C32 O3 Zn1 128.8(6) . . ?
C32 O3 H3 108.7 . . ?
Zn1 O3 H3 120.5 . . ?
C6 C7 N1 123.9(8) . . ?
C6 C7 C8 120.2(7) . . ?
N1 C7 C8 115.8(7) . . ?
C24 C23 C22 118.8(9) . . ?
C24 C23 C27 122.8(9) . . ?
C22 C23 C27 118.4(9) . . ?
C20 N1 C7 121.9(7) . . ?
C20 N1 Zn1 124.5(5) . . ?
C7 N1 Zn1 113.5(5) . . ?
C20 C21 C26 116.9(8) . . ?
C20 C21 C22 123.9(8) . . ?
C26 C21 C22 119.1(7) . . ?
C31 O4 H4 109.5 . . ?
C5 C8 N2 125.4(8) . . ?
C5 C8 C7 118.8(8) . . ?
N2 C8 C7 115.7(7) . . ?
C5 C4 C3 118.6(7) . . ?
C5 C4 C2 119.5(8) . . ?
C3 C4 C2 121.9(8) . . ?
C13 C12 C11 117.6(8) . . ?
C13 C12 C16 123.0(9) . . ?
C11 C12 C16 119.5(8) . . ?
O1 C11 C10 122.3(8) . . ?
O1 C11 C12 120.2(7) . . ?
C10 C11 C12 117.5(8) . . ?
C7 C6 C3 118.8(8) . . ?
C7 C6 H6A 120.6 . . ?
C3 C6 H6A 120.6 . . ?
C4 C5 C8 121.2(8) . . ?
C4 C5 H5A 119.4 . . ?
C8 C5 H5A 119.4 . . ?
O2 C22 C21 121.0(7) . . ?
O2 C22 C23 121.2(8) . . ?
C21 C22 C23 117.8(9) . . ?
C6 C3 C4 121.8(8) . . ?
C6 C3 C1 120.1(8) . . ?
C4 C3 C1 117.9(7) . . ?
C17 C16 C12 112.3(8) . . ?
C17 C16 C19 107.3(9) . . ?
C12 C16 C19 110.6(9) . . ?
C17 C16 C18 108.3(10) . . ?
C12 C16 C18 110.3(7) . . ?
C19 C16 C18 107.9(9) . . ?
C23 C24 C25 123.5(9) . . ?
C23 C24 H24A 118.2 . . ?
C25 C24 H24A 118.2 . . ?
C15 C10 C11 121.2(8) . . ?
C15 C10 C9 115.8(7) . . ?
C11 C10 C9 122.9(8) . . ?
N4 C2 C4 178.0(10) . . ?
C14 C15 C10 120.0(9) . . ?
C14 C15 H15A 120.0 . . ?
C10 C15 H15A 120.0 . . ?
C25 C26 C21 121.0(9) . . ?
C25 C26 H26A 119.5 . . ?
C21 C26 H26A 119.5 . . ?
C12 C13 C14 124.8(9) . . ?
C12 C13 H13A 117.6 . . ?
C14 C13 H13A 117.6 . . ?
C23 C27 C30 111.7(8) . . ?
C23 C27 C29 112.0(8) . . ?
C30 C27 C29 109.8(10) . . ?
C23 C27 C28 111.4(9) . . ?
C30 C27 C28 106.5(8) . . ?
C29 C27 C28 105.1(8) . . ?
N2 C9 C10 125.0(7) . . ?
N2 C9 H9A 117.5 . . ?
C10 C9 H9A 117.5 . . ?
N3 C1 C3 176.5(12) . . ?
C26 C25 C24 119.7(10) . . ?
C26 C25 H25A 120.1 . . ?
C24 C25 H25A 120.1 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N1 C20 C21 127.4(8) . . ?
N1 C20 H20A 116.3 . . ?
C21 C20 H20A 116.3 . . ?
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 . . ?
O4 C31 H31A 109.5 . . ?
O4 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
O4 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C15 C14 C13 118.9(10) . . ?
C15 C14 H14A 120.6 . . ?
C13 C14 H14A 120.6 . . ?
O3 C32 H32A 109.5 . . ?
O3 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
O3 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 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
Zn1 O2 1.965(5) . ?
Zn1 O1 1.986(6) . ?
Zn1 O3 2.033(6) . ?
Zn1 N1 2.071(7) . ?
Zn1 N2 2.104(6) . ?
O1 C11 1.326(10) . ?
O2 C22 1.305(11) . ?
N2 C9 1.292(11) . ?
N2 C8 1.421(10) . ?
O3 C32 1.416(12) . ?
O3 H3 0.8537 . ?
C7 C6 1.399(11) . ?
C7 N1 1.426(9) . ?
C7 C8 1.432(12) . ?
C23 C24 1.386(14) . ?
C23 C22 1.464(11) . ?
C23 C27 1.505(13) . ?
N1 C20 1.322(11) . ?
C21 C20 1.436(11) . ?
C21 C26 1.455(13) . ?
C21 C22 1.457(12) . ?
O4 C31 1.453(12) . ?
O4 H4 0.8200 . ?
C8 C5 1.407(10) . ?
C4 C5 1.396(11) . ?
C4 C3 1.411(12) . ?
C4 C2 1.460(11) . ?
C12 C13 1.385(13) . ?
C12 C11 1.448(12) . ?
C12 C16 1.537(11) . ?
C11 C10 1.442(10) . ?
C6 C3 1.408(10) . ?
C6 H6A 0.9300 . ?
C5 H5A 0.9300 . ?
N4 C2 1.113(10) . ?
C3 C1 1.490(13) . ?
C16 C17 1.526(15) . ?
C16 C19 1.551(14) . ?
C16 C18 1.560(13) . ?
C24 C25 1.406(14) . ?
C24 H24A 0.9300 . ?
C10 C15 1.435(13) . ?
C10 C9 1.451(11) . ?
C15 C14 1.359(13) . ?
C15 H15A 0.9300 . ?
C26 C25 1.365(12) . ?
C26 H26A 0.9300 . ?
C13 C14 1.407(13) . ?
C13 H13A 0.9300 . ?
C27 C30 1.544(14) . ?
C27 C29 1.549(14) . ?
C27 C28 1.596(12) . ?
C9 H9A 0.9300 . ?
C1 N3 1.066(12) . ?
C25 H25A 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C14 H14A 0.9300 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
