#------------------------------------------------------------------------------
#$Date: 2025-11-29 22:38:29 +0100 (Sat 29 de Nov de 2025) $
#$Revision: 303854 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/40/7064065.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_7064065
loop_
_publ_author_name
'Chao, Yu-Chieh'
'Hung, Yu-Hsuan'
'Su, Yu-Chia'
'Ko, Bao-Tsan'
'Cheng, Ban-Jing'
'Hu, Ching-Han'
'Ting, Chien-Ling'
'Liu, Guan-Lin'
'Dehury, Budheswar'
'Huang, Jui-Hsien'
'Datta, Amitabha'
_publ_section_title
;
 Synthesis, structure and DFT calculation of bi- and tridentate ketiminate
 ligand-assisted aluminum complexes: potential catalyst for styrene
 oxide--CO2 cycloaddition reaction
;
_journal_issue                   44
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              19269
_journal_page_last               19280
_journal_paper_doi               10.1039/D5NJ03282B
_journal_volume                  49
_journal_year                    2025
_chemical_formula_moiety         'C60 H72 Al2 N2 O8'
_chemical_formula_sum            'C60 H72 Al2 N2 O8'
_chemical_formula_weight         1003.15
_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_date             2023-04-09
_audit_creation_method
;
Olex2 1.2-ac3
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2023-04-09 deposited with the CCDC.	2025-09-30 downloaded from the CCDC.
;
_cell_angle_alpha                118.024(2)
_cell_angle_beta                 92.605(2)
_cell_angle_gamma                108.159(2)
_cell_formula_units_Z            1
_cell_length_a                   11.4459(6)
_cell_length_b                   12.9358(7)
_cell_length_c                   13.0353(7)
_cell_measurement_reflns_used    9765
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.55
_cell_measurement_theta_min      3.11
_cell_volume                     1575.96(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            25228
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.439
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_T_max  0.954
_exptl_absorpt_correction_T_min  0.954
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_density_diffrn    1.057
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_refine_diff_density_max         0.547
_refine_diff_density_min         -0.995
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         5516
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0801
_refine_ls_R_factor_gt           0.0692
_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)+(0.1228P)²+2.4698P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2036
_refine_ls_wR_factor_ref         0.2166
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4653
_reflns_number_total             5516
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5nj03282b2.cif
_cod_data_source_block           by91
_cod_depositor_comments
'Adding full bibliography for 7064063--7064068.cif.'
_cod_original_cell_volume        1575.95(15)
_cod_database_code               7064065
_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.
;
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.9998(2)
 0.0002(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 O4-H4
 1.2 with sigma of 0.02
 H4-O4
 0.88 with sigma of 0.02
4.a Ternary CH refined with riding coordinates:
 C25(H25), C28(H28)
4.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C13(H13), C14(H14), C16(H16),
 C21(H21), C22(H22), C23(H23)
4.c Fitted hexagon refined as free rotating group:
 C12(C13,C14,C15,C16,C11)
4.d Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C26(H26A,H26B,
 H26C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
O4 O -0.04043(17) 0.57695(16) 0.53107(16) 0.0126(4) Uani 1 1 d D . . . .
Al1 Al -0.01329(7) 0.50005(7) 0.61026(6) 0.01044(19) Uani 1 1 d . . . . .
O1 O 0.12322(17) 0.54515(18) 0.71244(16) 0.0153(4) Uani 1 1 d . . . . .
O2 O -0.13256(18) 0.35463(17) 0.57644(17) 0.0172(4) Uani 1 1 d . . . . .
O3 O -0.1627(2) 0.73293(19) 0.65849(18) 0.0224(4) Uani 1 1 d . . . . .
N1 N -0.0868(2) 0.5987(2) 0.74138(19) 0.0130(4) Uani 1 1 d . . . . .
C1 C -0.3705(3) -0.0693(3) 0.5085(4) 0.0379(9) Uani 1 1 d . . . . .
H1 H -0.405270 -0.157703 0.478842 0.046 Uiso 1 1 calc R . . . .
C2 C -0.3810(3) 0.0133(3) 0.6194(4) 0.0381(9) Uani 1 1 d . . . . .
H2 H -0.423042 -0.018183 0.665914 0.046 Uiso 1 1 calc R . . . .
C3 C -0.3301(3) 0.1431(3) 0.6637(3) 0.0308(7) Uani 1 1 d . . . . .
H3 H -0.337788 0.199953 0.740180 0.037 Uiso 1 1 calc R . . . .
C4 C -0.2676(3) 0.1895(3) 0.5955(3) 0.0201(6) Uani 1 1 d . . . . .
C5 C -0.2576(3) 0.1048(3) 0.4837(3) 0.0326(8) Uani 1 1 d . . . . .
H5 H -0.214810 0.135438 0.436902 0.039 Uiso 1 1 calc R . . . .
C6 C -0.3099(4) -0.0248(3) 0.4400(4) 0.0413(9) Uani 1 1 d . . . . .
H6 H -0.303799 -0.082443 0.363120 0.050 Uiso 1 1 calc R . . . .
C7 C -0.2100(2) 0.3270(3) 0.6393(3) 0.0167(6) Uani 1 1 d . . . . .
C8 C -0.2355(3) 0.4170(3) 0.7351(3) 0.0193(6) Uani 1 1 d . . . . .
H8 H -0.295561 0.388965 0.773521 0.023 Uiso 1 1 calc R . . . .
C9 C -0.1780(3) 0.5498(3) 0.7811(2) 0.0164(5) Uani 1 1 d . . . . .
C10 C -0.2269(3) 0.6337(3) 0.8803(3) 0.0250(6) Uani 1 1 d . . . . .
H10A H -0.299653 0.580943 0.893765 0.038 Uiso 1 1 calc GR . . . .
H10B H -0.252658 0.687087 0.857826 0.038 Uiso 1 1 calc GR . . . .
H10C H -0.160087 0.687249 0.953725 0.038 Uiso 1 1 calc GR . . . .
C12 C -0.06000(16) 0.80211(15) 0.75551(14) 0.0191(6) Uani 1 1 d . . . . .
C13 C 0.0069(2) 0.93145(15) 0.80799(19) 0.0315(7) Uani 1 1 d G . . . .
H13 H -0.016261 0.977407 0.776949 0.038 Uiso 1 1 calc R . . . .
C14 C 0.10782(19) 0.99354(12) 0.9059(2) 0.0407(9) Uani 1 1 d G . . . .
H14 H 0.153575 1.081936 0.941777 0.049 Uiso 1 1 calc R . . . .
C15 C 0.14177(17) 0.92629(17) 0.95133(16) 0.0368(9) Uani 1 1 d G . . . .
C16 C 0.07483(17) 0.79695(17) 0.89884(16) 0.0256(7) Uani 1 1 d G . . . .
H16 H 0.098035 0.750992 0.929891 0.031 Uiso 1 1 calc R . . . .
C11 C -0.02605(16) 0.73486(12) 0.80093(15) 0.0163(5) Uani 1 1 d G . . . .
C17 C 0.2524(4) 0.9928(4) 1.0597(4) 0.0622(14) Uani 1 1 d . . . . .
H17A H 0.233954 0.952403 1.107746 0.093 Uiso 1 1 calc GR . . . .
H17B H 0.264472 1.082109 1.108264 0.093 Uiso 1 1 calc GR . . . .
H17C H 0.329547 0.986289 1.032282 0.093 Uiso 1 1 calc GR . . . .
C18 C -0.1953(4) 0.7974(4) 0.6042(3) 0.0400(9) Uani 1 1 d . . . . .
H18A H -0.263148 0.736461 0.532385 0.060 Uiso 1 1 calc GR . . . .
H18B H -0.121051 0.837860 0.582420 0.060 Uiso 1 1 calc GR . . . .
H18C H -0.223788 0.861938 0.660755 0.060 Uiso 1 1 calc GR . . . .
C19 C 0.2207(3) 0.5064(3) 0.7046(2) 0.0161(5) Uani 1 1 d . . . . .
C20 C 0.2146(3) 0.4098(3) 0.7292(3) 0.0236(6) Uani 1 1 d . . . . .
C21 C 0.3190(3) 0.3767(3) 0.7275(3) 0.0295(7) Uani 1 1 d . . . . .
H21 H 0.316161 0.312289 0.744542 0.035 Uiso 1 1 calc R . . . .
C22 C 0.4270(3) 0.4351(3) 0.7014(3) 0.0298(7) Uani 1 1 d . . . . .
H22 H 0.497563 0.411256 0.701265 0.036 Uiso 1 1 calc R . . . .
C23 C 0.4319(3) 0.5283(3) 0.6756(3) 0.0252(6) Uani 1 1 d . . . . .
H23 H 0.506001 0.567618 0.656924 0.030 Uiso 1 1 calc R . . . .
C24 C 0.3296(3) 0.5656(3) 0.6765(2) 0.0178(6) Uani 1 1 d . . . . .
C25 C 0.0954(3) 0.3472(4) 0.7579(4) 0.0380(8) Uani 1 1 d . . . . .
H25 H 0.021945 0.333194 0.701674 0.046 Uiso 1 1 calc R . . . .
C26 C 0.0878(5) 0.4365(6) 0.8859(5) 0.0656(14) Uani 1 1 d . . . . .
H26A H 0.160947 0.455600 0.943195 0.098 Uiso 1 1 calc GR . . . .
H26B H 0.010017 0.395375 0.903004 0.098 Uiso 1 1 calc GR . . . .
H26C H 0.087746 0.515223 0.892650 0.098 Uiso 1 1 calc GR . . . .
C27 C 0.0812(5) 0.2196(5) 0.7419(6) 0.0656(14) Uani 1 1 d . . . . .
H27A H 0.083138 0.162821 0.659702 0.098 Uiso 1 1 calc GR . . . .
H27B H 0.000649 0.183233 0.758339 0.098 Uiso 1 1 calc GR . . . .
H27C H 0.150824 0.230298 0.797324 0.098 Uiso 1 1 calc GR . . . .
C28 C 0.3345(3) 0.6705(3) 0.6521(3) 0.0212(6) Uani 1 1 d . . . . .
H28 H 0.246843 0.649799 0.612667 0.025 Uiso 1 1 calc R . . . .
C29 C 0.3735(4) 0.7969(3) 0.7680(4) 0.0475(10) Uani 1 1 d . . . . .
H29A H 0.315863 0.789379 0.819713 0.071 Uiso 1 1 calc GR . . . .
H29B H 0.369892 0.861656 0.750289 0.071 Uiso 1 1 calc GR . . . .
H29C H 0.459868 0.820961 0.808713 0.071 Uiso 1 1 calc GR . . . .
C30 C 0.4190(4) 0.6814(4) 0.5679(4) 0.0426(9) Uani 1 1 d . . . . .
H30A H 0.507280 0.710649 0.607284 0.064 Uiso 1 1 calc GR . . . .
H30B H 0.408828 0.742164 0.546972 0.064 Uiso 1 1 calc GR . . . .
H30C H 0.395168 0.598595 0.495278 0.064 Uiso 1 1 calc GR . . . .
H4 H -0.102(3) 0.621(4) 0.542(4) 0.054(13) Uiso 1 1 d 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'
Al Al 0.0645 0.0514 '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
_geom_angle_publ_flag
Al1 O4 Al1 103.85(9) . 2_566 ?
Al1 O4 H4 125(3) 2_566 . ?
Al1 O4 H4 127(3) . . ?
O4 Al1 O4 76.15(9) . 2_566 ?
O4 Al1 Al1 37.27(6) 2_566 2_566 ?
O4 Al1 Al1 38.88(6) . 2_566 ?
O4 Al1 N1 90.71(9) . . ?
O4 Al1 N1 166.64(9) 2_566 . ?
O1 Al1 O4 128.05(9) . . ?
O1 Al1 O4 98.37(9) . 2_566 ?
O1 Al1 Al1 118.59(7) . 2_566 ?
O1 Al1 O2 113.49(10) . . ?
O1 Al1 N1 91.62(9) . . ?
O2 Al1 O4 92.63(9) . 2_566 ?
O2 Al1 O4 118.32(9) . . ?
O2 Al1 Al1 109.00(7) . 2_566 ?
O2 Al1 N1 91.49(9) . . ?
N1 Al1 Al1 129.55(8) . 2_566 ?
C19 O1 Al1 133.90(17) . . ?
C7 O2 Al1 130.95(18) . . ?
C12 O3 C18 117.7(2) . . ?
C9 N1 Al1 125.12(18) . . ?
C9 N1 C11 118.7(2) . . ?
C11 N1 Al1 116.06(15) . . ?
C2 C1 H1 119.8 . . ?
C2 C1 C6 120.5(3) . . ?
C6 C1 H1 119.8 . . ?
C1 C2 H2 119.9 . . ?
C1 C2 C3 120.2(3) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 119.9(3) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 C7 122.1(3) . . ?
C5 C4 C3 119.2(3) . . ?
C5 C4 C7 118.7(3) . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.3(3) . . ?
C6 C5 H5 119.9 . . ?
C1 C6 C5 119.9(4) . . ?
C1 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
O2 C7 C4 113.5(2) . . ?
O2 C7 C8 122.9(2) . . ?
C8 C7 C4 123.6(2) . . ?
C7 C8 H8 117.7 . . ?
C7 C8 C9 124.5(2) . . ?
C9 C8 H8 117.7 . . ?
N1 C9 C8 122.5(2) . . ?
N1 C9 C10 120.6(2) . . ?
C8 C9 C10 116.8(2) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O3 C12 C13 123.81(14) . . ?
O3 C12 C11 116.18(14) . . ?
C13 C12 C11 120.0 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 C17 121.0(3) . . ?
C16 C15 C14 120.0 . . ?
C16 C15 C17 119.0(3) . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C11 120.0 . . ?
C11 C16 H16 120.0 . . ?
C12 C11 N1 120.91(14) . . ?
C16 C11 N1 118.85(14) . . ?
C16 C11 C12 120.0 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O3 C18 H18A 109.5 . . ?
O3 C18 H18B 109.5 . . ?
O3 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O1 C19 C20 119.5(3) . . ?
O1 C19 C24 119.9(2) . . ?
C24 C19 C20 120.5(3) . . ?
C19 C20 C25 119.1(3) . . ?
C21 C20 C19 118.5(3) . . ?
C21 C20 C25 122.4(3) . . ?
C20 C21 H21 119.2 . . ?
C22 C21 C20 121.6(3) . . ?
C22 C21 H21 119.2 . . ?
C21 C22 H22 120.1 . . ?
C21 C22 C23 119.8(3) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 H23 119.5 . . ?
C22 C23 C24 121.0(3) . . ?
C24 C23 H23 119.5 . . ?
C19 C24 C28 119.5(2) . . ?
C23 C24 C19 118.7(3) . . ?
C23 C24 C28 121.8(3) . . ?
C20 C25 H25 107.4 . . ?
C20 C25 C26 110.3(4) . . ?
C20 C25 C27 114.0(3) . . ?
C26 C25 H25 107.4 . . ?
C27 C25 H25 107.4 . . ?
C27 C25 C26 110.1(4) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28 107.2 . . ?
C24 C28 C29 111.1(3) . . ?
C24 C28 C30 113.5(3) . . ?
C29 C28 H28 107.2 . . ?
C30 C28 H28 107.2 . . ?
C30 C28 C29 110.4(3) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 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
_geom_bond_publ_flag
O4 Al1 1.8111(19) . ?
O4 Al1 1.8774(19) 2_566 ?
O4 H4 1.013(14) . ?
Al1 Al1 2.9038(15) 2_566 ?
Al1 O1 1.7517(19) . ?
Al1 O2 1.7781(19) . ?
Al1 N1 2.002(2) . ?
O1 C19 1.349(3) . ?
O2 C7 1.314(3) . ?
O3 C12 1.389(2) . ?
O3 C18 1.435(4) . ?
N1 C9 1.305(4) . ?
N1 C11 1.446(2) . ?
C1 H1 0.9500 . ?
C1 C2 1.375(6) . ?
C1 C6 1.378(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.392(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.398(4) . ?
C4 C5 1.389(5) . ?
C4 C7 1.485(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.393(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.370(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.427(4) . ?
C9 C10 1.514(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C12 C13 1.3900 . ?
C12 C11 1.3900 . ?
C13 H13 0.9500 . ?
C13 C14 1.3900 . ?
C14 H14 0.9500 . ?
C14 C15 1.3900 . ?
C15 C16 1.3900 . ?
C15 C17 1.535(4) . ?
C16 H16 0.9500 . ?
C16 C11 1.3900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.411(4) . ?
C19 C24 1.408(4) . ?
C20 C21 1.388(4) . ?
C20 C25 1.516(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.383(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.383(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.397(4) . ?
C24 C28 1.518(4) . ?
C25 H25 1.0000 . ?
C25 C26 1.546(7) . ?
C25 C27 1.518(5) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28 1.0000 . ?
C28 C29 1.522(5) . ?
C28 C30 1.522(4) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.9998(2)
2 0.0002(2)
