#------------------------------------------------------------------------------
#$Date: 2017-07-11 14:26:40 +0300 (Tue, 11 Jul 2017) $
#$Revision: 198632 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/02/99/7029973.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_7029973
loop_
_publ_author_name
'Hao, Pengfei'
'Yang, Zhi'
'Ma, Xiaoli'
'Wang, Xiujuan'
'Liu, Zhihong'
'Roesky, Herbert W.'
'Sun, Kening'
'Li, Jiarong'
'Zhong, Mingdong'
_publ_section_title
;
 Synthesis and characterization of compounds with the Al-O-X (X = Si, P,
 C) structural motif.
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13520
_journal_page_last               13524
_journal_paper_doi               10.1039/c2dt31872e
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C38 H52 Al N2 O2'
_chemical_formula_weight         595.80
_chemical_name_systematic
;
?
;
_space_group_IT_number           64
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.191(4)
_cell_length_b                   19.749(5)
_cell_length_c                   21.205(5)
_cell_measurement_reflns_used    7952
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      3.05
_cell_volume                     7199(3)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  AFC10/Saturn724+
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0606
_diffrn_reflns_av_sigmaI/netI    0.0373
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            24253
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.05
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  0.9824
_exptl_absorpt_correction_T_min  0.9737
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.099
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Chunk
_exptl_crystal_F_000             2584
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.271
_refine_diff_density_min         -0.231
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3460
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0893
_refine_ls_R_factor_gt           0.0695
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0250P)²+25.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1298
_refine_ls_wR_factor_ref         0.1382
_reflns_number_gt                2803
_reflns_number_total             3460
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31872e.txt
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scans' was replaced
with the value 'multi-scan' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_sg_symbol_H-M      Cmca
_cod_database_code               7029973
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y-1/2, -z-1/2'
'x, -y-1/2, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y, -z-1/2'
'x+1/2, -y, z-1/2'
'-x+1/2, y+1/2, 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
Al1 Al 0.5000 0.19783(5) 0.65431(5) 0.0239(2) Uani 1 2 d S
O1 O 0.5000 0.23767(12) 0.72876(11) 0.0293(6) Uani 1 2 d S
O2 O 0.5000 0.11506(13) 0.68482(12) 0.0379(7) Uani 1 2 d S
N1 N 0.41788(11) 0.21811(10) 0.60037(9) 0.0255(5) Uani 1 1 d .
C1 C 0.31987(15) 0.29497(14) 0.64499(12) 0.0346(6) Uani 1 1 d .
C2 C 0.24566(17) 0.30444(16) 0.66986(13) 0.0445(7) Uani 1 1 d .
H2 H 0.2294 0.3488 0.6812 0.053 Uiso 1 1 calc R
C3 C 0.19548(16) 0.25119(18) 0.67835(14) 0.0498(8) Uani 1 1 d .
H3 H 0.1452 0.2590 0.6954 0.060 Uiso 1 1 calc R
C4 C 0.21762(16) 0.18654(17) 0.66239(13) 0.0453(8) Uani 1 1 d .
H4 H 0.1826 0.1501 0.6692 0.054 Uiso 1 1 calc R
C5 C 0.29108(16) 0.17335(15) 0.63617(12) 0.0366(7) Uani 1 1 d .
C6 C 0.34084(14) 0.22879(13) 0.62747(11) 0.0291(6) Uani 1 1 d .
C7 C 0.42719(15) 0.22381(13) 0.53757(11) 0.0299(6) Uani 1 1 d .
C8 C 0.5000 0.2228(2) 0.50890(17) 0.0319(8) Uani 1 2 d S
H8 H 0.5000 0.2213 0.4641 0.038 Uiso 1 2 calc SR
C9 C 0.37504(18) 0.35468(14) 0.63891(15) 0.0454(8) Uani 1 1 d .
H9 H 0.4273 0.3362 0.6274 0.054 Uiso 1 1 calc R
C10 C 0.3840(2) 0.3925(2) 0.70011(17) 0.0733(11) Uani 1 1 d .
H10A H 0.3337 0.4118 0.7125 0.088 Uiso 1 1 calc R
H10B H 0.4220 0.4291 0.6947 0.088 Uiso 1 1 calc R
H10C H 0.4022 0.3614 0.7329 0.088 Uiso 1 1 calc R
C11 C 0.3507(4) 0.4026(2) 0.5871(2) 0.114(2) Uani 1 1 d .
H11A H 0.3510 0.3786 0.5466 0.137 Uiso 1 1 calc R
H11B H 0.3871 0.4407 0.5853 0.137 Uiso 1 1 calc R
H11C H 0.2982 0.4195 0.5957 0.137 Uiso 1 1 calc R
C12 C 0.31356(18) 0.10147(15) 0.61842(13) 0.0442(8) Uani 1 1 d .
H12 H 0.3679 0.1024 0.6016 0.053 Uiso 1 1 calc R
C13 C 0.3122(2) 0.05432(17) 0.67581(15) 0.0598(10) Uani 1 1 d .
H13A H 0.3453 0.0731 0.7091 0.072 Uiso 1 1 calc R
H13B H 0.3317 0.0096 0.6636 0.072 Uiso 1 1 calc R
H13C H 0.2588 0.0501 0.6914 0.072 Uiso 1 1 calc R
C14 C 0.2602(2) 0.07388(19) 0.56650(16) 0.0748(12) Uani 1 1 d .
H14A H 0.2064 0.0729 0.5818 0.090 Uiso 1 1 calc R
H14B H 0.2765 0.0279 0.5552 0.090 Uiso 1 1 calc R
H14C H 0.2636 0.1032 0.5293 0.090 Uiso 1 1 calc R
C15 C 0.35736(15) 0.23318(17) 0.49553(13) 0.0461(8) Uani 1 1 d .
H15A H 0.3261 0.1917 0.4956 0.055 Uiso 1 1 calc R
H15B H 0.3747 0.2430 0.4525 0.055 Uiso 1 1 calc R
H15C H 0.3259 0.2710 0.5112 0.055 Uiso 1 1 calc R
C16 C 0.5000 0.18686(19) 0.77343(16) 0.0295(8) Uani 1 2 d S
C17 C 0.5000 0.1980(2) 0.83759(17) 0.0345(9) Uani 1 2 d S
H17 H 0.5000 0.2429 0.8538 0.041 Uiso 1 2 calc SR
C18 C 0.5000 0.1427(2) 0.87850(19) 0.0442(11) Uani 1 2 d S
H18 H 0.5000 0.1498 0.9228 0.053 Uiso 1 2 calc SR
C19 C 0.5000 0.0778(3) 0.8547(2) 0.0610(14) Uani 1 2 d S
H19 H 0.5000 0.0403 0.8828 0.073 Uiso 1 2 calc SR
C20 C 0.5000 0.0667(2) 0.7903(2) 0.0573(13) Uani 1 2 d S
H20 H 0.5000 0.0218 0.7743 0.069 Uiso 1 2 calc SR
C21 C 0.5000 0.12090(19) 0.74916(18) 0.0369(9) Uani 1 2 d S
C22 C 0.51975(17) 0.0154(3) 0.4714(2) 0.074(3) Uani 0.50 1 d PD
H22A H 0.5608 0.0473 0.4852 0.089 Uiso 0.50 1 calc PR
H22B H 0.5446 -0.0207 0.4460 0.089 Uiso 0.50 1 calc PR
C24 C 0.5000 0.0818(3) 0.37339(19) 0.136(4) Uani 1 2 d SD
H24A H 0.5406 0.1137 0.3865 0.163 Uiso 0.50 1 calc PR
H24B H 0.4615 0.1056 0.3475 0.163 Uiso 0.50 1 calc PR
H24C H 0.5234 0.0451 0.3488 0.163 Uiso 0.50 1 calc PR
C23 C 0.4603(2) 0.0525(4) 0.4316(2) 0.097(3) Uani 0.50 1 d PD
H23A H 0.4364 0.0895 0.4565 0.117 Uiso 0.50 1 calc PR
H23B H 0.4186 0.0209 0.4186 0.117 Uiso 0.50 1 calc PR
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'
Al Al 0.0645 0.0514 '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
O2 Al1 O1 94.90(12) . .
O2 Al1 N1 115.24(8) . 12_655
O1 Al1 N1 117.02(8) . 12_655
O2 Al1 N1 115.24(8) . .
O1 Al1 N1 117.02(8) . .
N1 Al1 N1 98.70(13) 12_655 .
C16 O1 Al1 106.9(2) . .
C21 O2 Al1 106.8(2) . .
C7 N1 C6 119.0(2) . .
C7 N1 Al1 122.42(17) . .
C6 N1 Al1 118.53(15) . .
C2 C1 C6 117.4(3) . .
C2 C1 C9 120.0(3) . .
C6 C1 C9 122.6(2) . .
C3 C2 C1 121.5(3) . .
C3 C2 H2 119.2 . .
C1 C2 H2 119.2 . .
C2 C3 C4 120.4(3) . .
C2 C3 H3 119.8 . .
C4 C3 H3 119.8 . .
C3 C4 C5 121.3(3) . .
C3 C4 H4 119.4 . .
C5 C4 H4 119.4 . .
C6 C5 C4 117.1(3) . .
C6 C5 C12 122.8(2) . .
C4 C5 C12 120.0(3) . .
C5 C6 C1 122.3(2) . .
C5 C6 N1 119.5(2) . .
C1 C6 N1 118.1(2) . .
N1 C7 C8 122.5(2) . .
N1 C7 C15 120.1(2) . .
C8 C7 C15 117.4(2) . .
C7 C8 C7 128.2(3) 12_655 .
C7 C8 H8 115.9 12_655 .
C7 C8 H8 115.9 . .
C10 C9 C11 110.2(3) . .
C10 C9 C1 112.1(3) . .
C11 C9 C1 112.1(3) . .
C10 C9 H9 107.4 . .
C11 C9 H9 107.4 . .
C1 C9 H9 107.4 . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C9 C11 H11A 109.5 . .
C9 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C9 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C5 C12 C13 111.6(2) . .
C5 C12 C14 111.0(3) . .
C13 C12 C14 110.2(3) . .
C5 C12 H12 108.0 . .
C13 C12 H12 108.0 . .
C14 C12 H12 108.0 . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C12 C14 H14A 109.5 . .
C12 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C12 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C7 C15 H15A 109.5 . .
C7 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C7 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C17 C16 O1 124.1(3) . .
C17 C16 C21 120.8(3) . .
O1 C16 C21 115.1(3) . .
C16 C17 C18 119.3(4) . .
C16 C17 H17 120.4 . .
C18 C17 H17 120.4 . .
C19 C18 C17 120.0(4) . .
C19 C18 H18 120.0 . .
C17 C18 H18 120.0 . .
C18 C19 C20 120.6(4) . .
C18 C19 H19 119.7 . .
C20 C19 H19 119.7 . .
C21 C20 C19 120.1(4) . .
C21 C20 H20 120.0 . .
C19 C20 H20 120.0 . .
O2 C21 C20 124.3(4) . .
O2 C21 C16 116.4(3) . .
C20 C21 C16 119.3(4) . .
C23 C22 C22 109.8(2) . 9_656
C23 C22 H22A 109.7 . .
C22 C22 H22A 109.7 9_656 .
C23 C22 H22B 109.7 . .
C22 C22 H22B 109.7 9_656 .
H22A C22 H22B 108.2 . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C22 C23 C24 109.4(2) . .
C22 C23 H23A 109.8 . .
C24 C23 H23A 109.8 . .
C22 C23 H23B 109.8 . .
C24 C23 H23B 109.8 . .
H23A C23 H23B 108.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Al1 O2 1.758(3) .
Al1 O1 1.764(3) .
Al1 N1 1.861(2) 12_655
Al1 N1 1.861(2) .
O1 C16 1.380(4) .
O2 C21 1.369(5) .
N1 C7 1.346(3) .
N1 C6 1.459(3) .
C1 C2 1.393(4) .
C1 C6 1.406(4) .
C1 C9 1.519(4) .
C2 C3 1.372(4) .
C2 H2 0.9500 .
C3 C4 1.375(4) .
C3 H3 0.9500 .
C4 C5 1.404(4) .
C4 H4 0.9500 .
C5 C6 1.402(4) .
C5 C12 1.519(4) .
C7 C8 1.392(3) .
C7 C15 1.507(3) .
C8 C7 1.392(3) 12_655
C8 H8 0.9500 .
C9 C10 1.506(4) .
C9 C11 1.509(5) .
C9 H9 1.0000 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 C13 1.532(4) .
C12 C14 1.533(4) .
C12 H12 1.0000 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 C17 1.378(5) .
C16 C21 1.401(5) .
C17 C18 1.395(6) .
C17 H17 0.9500 .
C18 C19 1.377(6) .
C18 H18 0.9500 .
C19 C20 1.383(6) .
C19 H19 0.9500 .
C20 C21 1.380(6) .
C20 H20 0.9500 .
C22 C23 1.514(3) .
C22 C22 1.519(3) 9_656
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C24 C23 1.524(3) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O2 Al1 O1 C16 0.0 . .
N1 Al1 O1 C16 -121.61(9) 12_655 .
N1 Al1 O1 C16 121.61(9) . .
O1 Al1 O2 C21 0.0 . .
N1 Al1 O2 C21 122.99(8) 12_655 .
N1 Al1 O2 C21 -122.99(8) . .
O2 Al1 N1 C7 -106.2(2) . .
O1 Al1 N1 C7 143.5(2) . .
N1 Al1 N1 C7 17.1(3) 12_655 .
O2 Al1 N1 C6 74.4(2) . .
O1 Al1 N1 C6 -35.9(2) . .
N1 Al1 N1 C6 -162.34(13) 12_655 .
C6 C1 C2 C3 1.5(4) . .
C9 C1 C2 C3 -177.4(3) . .
C1 C2 C3 C4 0.1(5) . .
C2 C3 C4 C5 -1.1(5) . .
C3 C4 C5 C6 0.4(4) . .
C3 C4 C5 C12 -179.4(3) . .
C4 C5 C6 C1 1.2(4) . .
C12 C5 C6 C1 -179.0(2) . .
C4 C5 C6 N1 -179.9(2) . .
C12 C5 C6 N1 -0.1(4) . .
C2 C1 C6 C5 -2.1(4) . .
C9 C1 C6 C5 176.7(2) . .
C2 C1 C6 N1 179.0(2) . .
C9 C1 C6 N1 -2.2(4) . .
C7 N1 C6 C5 92.2(3) . .
Al1 N1 C6 C5 -88.4(2) . .
C7 N1 C6 C1 -88.9(3) . .
Al1 N1 C6 C1 90.5(2) . .
C6 N1 C7 C8 171.8(3) . .
Al1 N1 C7 C8 -7.7(4) . .
C6 N1 C7 C15 -6.9(4) . .
Al1 N1 C7 C15 173.7(2) . .
N1 C7 C8 C7 -7.9(6) . 12_655
C15 C7 C8 C7 170.8(3) . 12_655
C2 C1 C9 C10 52.6(4) . .
C6 C1 C9 C10 -126.2(3) . .
C2 C1 C9 C11 -71.9(4) . .
C6 C1 C9 C11 109.4(4) . .
C6 C5 C12 C13 119.9(3) . .
C4 C5 C12 C13 -60.3(4) . .
C6 C5 C12 C14 -116.8(3) . .
C4 C5 C12 C14 63.0(4) . .
Al1 O1 C16 C17 180.000(1) . .
Al1 O1 C16 C21 0.000(1) . .
O1 C16 C17 C18 180.000(1) . .
C21 C16 C17 C18 0.000(2) . .
C16 C17 C18 C19 0.000(2) . .
C17 C18 C19 C20 0.000(2) . .
C18 C19 C20 C21 0.000(2) . .
Al1 O2 C21 C20 180.000(1) . .
Al1 O2 C21 C16 0.0 . .
C19 C20 C21 O2 180.000(1) . .
C19 C20 C21 C16 0.000(2) . .
C17 C16 C21 O2 180.000(1) . .
O1 C16 C21 O2 0.000(1) . .
C17 C16 C21 C20 0.000(2) . .
O1 C16 C21 C20 180.000(1) . .
C22 C22 C23 C24 -178.6(8) 9_656 .
