#------------------------------------------------------------------------------
#$Date: 2016-03-21 10:29:19 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178653 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/64/4076490.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_4076490
loop_
_publ_author_name
'Yang, Ying'
'Zhao, Na'
'Zhu, Hongping'
'Roesky, Herbert W.'
_publ_section_title
;
 Syntheses and Reactions of Derivatives of
 (Pyrrolylaldiminato)germanium(II) and -Aluminum(III)
;
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              1958
_journal_paper_doi               10.1021/om201252k
_journal_volume                  31
_journal_year                    2012
_chemical_formula_sum            'C54 H80 Al2 Cl6 N4 O3'
_chemical_formula_weight         1099.88
_chemical_name_common            LH.AlCl3
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 102.034(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.7417(2)
_cell_length_b                   18.6543(5)
_cell_length_c                   17.6245(5)
_cell_measurement_reflns_used    5269
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.2562
_cell_measurement_theta_min      2.8314
_cell_volume                     3132.42(14)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_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      173(2)
_diffrn_detector_area_resol_mean 16.1903
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_sigmaI/netI    0.0470
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14866
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.87
_exptl_absorpt_coefficient_mu    0.343
_exptl_absorpt_correction_T_max  0.9346
_exptl_absorpt_correction_T_min  0.8750
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.422
_refine_diff_density_min         -0.308
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         5505
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0723
_refine_ls_R_factor_gt           0.0530
_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)+(0.0594P)²+1.8550P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1232
_refine_ls_wR_factor_ref         0.1317
_reflns_number_gt                4352
_reflns_number_total             5505
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om201252k_si_002.cif
_cod_data_source_block           yy351a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4076490
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.52596(8) 0.21883(4) 0.25024(5) 0.0315(2) Uani 1 1 d .
Cl1 Cl 0.66312(9) 0.18353(6) 0.35269(5) 0.0713(3) Uani 1 1 d .
Cl2 Cl 0.40637(8) 0.30843(4) 0.26947(6) 0.0641(3) Uani 1 1 d .
Cl3 Cl 0.64169(7) 0.23660(4) 0.16269(4) 0.0442(2) Uani 1 1 d .
N1 N 0.40029(19) 0.14190(10) 0.21430(11) 0.0222(4) Uani 1 1 d .
N2 N 0.4503(2) -0.03420(11) 0.13319(12) 0.0253(5) Uani 1 1 d .
H1A H 0.537(3) -0.0351(15) 0.1447(15) 0.032(8) Uiso 1 1 d .
C1 C 0.4464(2) 0.08525(12) 0.18327(13) 0.0223(5) Uani 1 1 d .
H1 H 0.5420 0.0871 0.1791 0.027 Uiso 1 1 calc R
C2 C 0.3745(2) 0.02229(12) 0.15543(13) 0.0224(5) Uani 1 1 d .
C3 C 0.2346(2) -0.00048(13) 0.14092(14) 0.0255(5) Uani 1 1 d .
H3 H 0.1569 0.0267 0.1496 0.031 Uiso 1 1 calc R
C4 C 0.2295(3) -0.06917(13) 0.11182(14) 0.0268(6) Uani 1 1 d .
H4 H 0.1473 -0.0975 0.0966 0.032 Uiso 1 1 calc R
C5 C 0.3655(3) -0.09011(13) 0.10844(14) 0.0269(6) Uani 1 1 d .
C6 C 0.4209(3) -0.16062(14) 0.08594(17) 0.0375(7) Uani 1 1 d .
C7 C 0.2983(4) -0.20631(18) 0.0436(3) 0.0730(12) Uani 1 1 d .
H7A H 0.2340 -0.2160 0.0783 0.110 Uiso 1 1 calc R
H7B H 0.3342 -0.2517 0.0276 0.110 Uiso 1 1 calc R
H7C H 0.2483 -0.1805 -0.0024 0.110 Uiso 1 1 calc R
C8 C 0.4944(6) -0.1987(2) 0.1592(3) 0.0926(16) Uani 1 1 d .
H8A H 0.5744 -0.1699 0.1855 0.139 Uiso 1 1 calc R
H8B H 0.5278 -0.2456 0.1457 0.139 Uiso 1 1 calc R
H8C H 0.4286 -0.2052 0.1938 0.139 Uiso 1 1 calc R
C9 C 0.5213(3) -0.14819(17) 0.0317(2) 0.0524(9) Uani 1 1 d .
H9A H 0.4733 -0.1213 -0.0139 0.079 Uiso 1 1 calc R
H9B H 0.5527 -0.1945 0.0152 0.079 Uiso 1 1 calc R
H9C H 0.6027 -0.1208 0.0589 0.079 Uiso 1 1 calc R
C10 C 0.2576(2) 0.14081(12) 0.22702(14) 0.0219(5) Uani 1 1 d .
C11 C 0.2310(3) 0.10383(13) 0.29168(14) 0.0273(6) Uani 1 1 d .
C12 C 0.0929(3) 0.10140(15) 0.30095(16) 0.0346(6) Uani 1 1 d .
H12 H 0.0715 0.0765 0.3441 0.041 Uiso 1 1 calc R
C13 C -0.0133(3) 0.13420(16) 0.24919(17) 0.0381(7) Uani 1 1 d .
H13 H -0.1069 0.1316 0.2566 0.046 Uiso 1 1 calc R
C14 C 0.0156(3) 0.17096(14) 0.18626(17) 0.0335(6) Uani 1 1 d .
H14 H -0.0588 0.1934 0.1508 0.040 Uiso 1 1 calc R
C15 C 0.1519(2) 0.17574(13) 0.17393(14) 0.0256(5) Uani 1 1 d .
C16 C 0.1798(3) 0.21474(14) 0.10284(16) 0.0331(6) Uani 1 1 d .
H16 H 0.2834 0.2224 0.1103 0.040 Uiso 1 1 calc R
C17 C 0.1082(4) 0.28842(17) 0.0926(2) 0.0567(9) Uani 1 1 d .
H17A H 0.0061 0.2821 0.0824 0.085 Uiso 1 1 calc R
H17B H 0.1344 0.3135 0.0489 0.085 Uiso 1 1 calc R
H17C H 0.1383 0.3167 0.1400 0.085 Uiso 1 1 calc R
C18 C 0.1324(3) 0.16974(17) 0.02983(16) 0.0453(7) Uani 1 1 d .
H18A H 0.1844 0.1244 0.0353 0.068 Uiso 1 1 calc R
H18B H 0.1508 0.1960 -0.0152 0.068 Uiso 1 1 calc R
H18C H 0.0317 0.1599 0.0225 0.068 Uiso 1 1 calc R
C19 C 0.3449(3) 0.06650(14) 0.35069(15) 0.0342(6) Uani 1 1 d .
H19 H 0.4352 0.0715 0.3326 0.041 Uiso 1 1 calc R
C20 C 0.3642(4) 0.10226(19) 0.43028(17) 0.0548(9) Uani 1 1 d .
H20A H 0.3866 0.1531 0.4257 0.082 Uiso 1 1 calc R
H20B H 0.4410 0.0788 0.4665 0.082 Uiso 1 1 calc R
H20C H 0.2773 0.0979 0.4496 0.082 Uiso 1 1 calc R
C21 C 0.3150(4) -0.01362(16) 0.35614(19) 0.0508(8) Uani 1 1 d .
H21A H 0.2281 -0.0202 0.3751 0.076 Uiso 1 1 calc R
H21B H 0.3930 -0.0365 0.3921 0.076 Uiso 1 1 calc R
H21C H 0.3047 -0.0355 0.3047 0.076 Uiso 1 1 calc R
O1 O 0.74480(18) 0.97367(10) 0.19788(11) 0.0389(5) Uani 1 1 d .
C22 C 0.7867(4) 0.9400(2) 0.2722(2) 0.0641(10) Uani 1 1 d .
H22A H 0.8777 0.9599 0.2998 0.077 Uiso 1 1 calc R
H22B H 0.7986 0.8878 0.2655 0.077 Uiso 1 1 calc R
C23 C 0.6764(4) 0.9530(3) 0.3187(2) 0.0832(14) Uani 1 1 d .
H23A H 0.6640 1.0047 0.3244 0.125 Uiso 1 1 calc R
H23B H 0.7057 0.9311 0.3701 0.125 Uiso 1 1 calc R
H23C H 0.5875 0.9317 0.2920 0.125 Uiso 1 1 calc R
C24 C 0.8495(3) 0.96610(17) 0.15250(17) 0.0417(7) Uani 1 1 d .
H24A H 0.8561 0.9153 0.1373 0.050 Uiso 1 1 calc R
H24B H 0.9420 0.9810 0.1833 0.050 Uiso 1 1 calc R
C25 C 0.8109(3) 1.01162(18) 0.08198(18) 0.0495(8) Uani 1 1 d .
H25A H 0.7224 0.9945 0.0500 0.074 Uiso 1 1 calc R
H25B H 0.8851 1.0089 0.0521 0.074 Uiso 1 1 calc R
H25C H 0.8000 1.0614 0.0974 0.074 Uiso 1 1 calc R
O2 O 1.0000 0.0000 0.5000 0.146(3) Uani 1 2 d S
C26 C 1.0108(10) 0.0558(6) 0.5244(5) 0.072(2) Uani 0.50 1 d PU
C27 C 0.9470(11) 0.1273(6) 0.5356(5) 0.074(2) Uani 0.50 1 d PU
C28 C 0.9054(9) 0.0613(5) 0.4865(5) 0.0655(18) Uani 0.50 1 d PU
C29 C 0.9204(12) 0.1140(7) 0.4941(6) 0.076(2) Uani 0.50 1 d PU
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'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
N1 Al1 Cl2 108.21(7) . .
N1 Al1 Cl1 107.27(7) . .
Cl2 Al1 Cl1 112.47(6) . .
N1 Al1 Cl3 106.15(7) . .
Cl2 Al1 Cl3 112.93(5) . .
Cl1 Al1 Cl3 109.46(5) . .
C1 N1 C10 118.33(19) . .
C1 N1 Al1 119.55(16) . .
C10 N1 Al1 121.85(15) . .
C5 N2 C2 110.6(2) . .
C5 N2 H1A 126(2) . .
C2 N2 H1A 122(2) . .
N1 C1 C2 129.1(2) . .
N1 C1 H1 115.4 . .
C2 C1 H1 115.4 . .
N2 C2 C3 105.8(2) . .
N2 C2 C1 118.5(2) . .
C3 C2 C1 135.6(2) . .
C4 C3 C2 108.0(2) . .
C4 C3 H3 126.0 . .
C2 C3 H3 126.0 . .
C3 C4 C5 108.4(2) . .
C3 C4 H4 125.8 . .
C5 C4 H4 125.8 . .
N2 C5 C4 107.1(2) . .
N2 C5 C6 122.2(2) . .
C4 C5 C6 130.7(2) . .
C5 C6 C8 108.5(2) . .
C5 C6 C9 110.2(2) . .
C8 C6 C9 110.8(3) . .
C5 C6 C7 109.2(2) . .
C8 C6 C7 109.7(3) . .
C9 C6 C7 108.5(3) . .
C6 C7 H7A 109.5 . .
C6 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C6 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C6 C8 H8A 109.5 . .
C6 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C6 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C6 C9 H9A 109.5 . .
C6 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C6 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C15 C10 C11 122.5(2) . .
C15 C10 N1 119.0(2) . .
C11 C10 N1 118.5(2) . .
C12 C11 C10 117.4(2) . .
C12 C11 C19 119.4(2) . .
C10 C11 C19 123.2(2) . .
C13 C12 C11 121.4(3) . .
C13 C12 H12 119.3 . .
C11 C12 H12 119.3 . .
C12 C13 C14 120.2(2) . .
C12 C13 H13 119.9 . .
C14 C13 H13 119.9 . .
C13 C14 C15 121.2(2) . .
C13 C14 H14 119.4 . .
C15 C14 H14 119.4 . .
C14 C15 C10 117.3(2) . .
C14 C15 C16 119.9(2) . .
C10 C15 C16 122.7(2) . .
C15 C16 C18 110.9(2) . .
C15 C16 C17 111.7(2) . .
C18 C16 C17 110.1(2) . .
C15 C16 H16 108.0 . .
C18 C16 H16 108.0 . .
C17 C16 H16 108.0 . .
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 . .
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 . .
C11 C19 C20 111.1(2) . .
C11 C19 C21 111.6(2) . .
C20 C19 C21 110.9(2) . .
C11 C19 H19 107.7 . .
C20 C19 H19 107.7 . .
C21 C19 H19 107.7 . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C19 C21 H21A 109.5 . .
C19 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C19 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C24 O1 C22 111.6(2) . .
O1 C22 C23 109.1(3) . .
O1 C22 H22A 109.9 . .
C23 C22 H22A 109.9 . .
O1 C22 H22B 109.9 . .
C23 C22 H22B 109.9 . .
H22A C22 H22B 108.3 . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C22 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
O1 C24 C25 109.0(2) . .
O1 C24 H24A 109.9 . .
C25 C24 H24A 109.9 . .
O1 C24 H24B 109.9 . .
C25 C24 H24B 109.9 . .
H24A C24 H24B 108.3 . .
C24 C25 H25A 109.5 . .
C24 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C24 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C26 O2 C26 180.0(9) . 3_756
C26 O2 C28 48.7(5) . .
C26 O2 C28 131.3(5) 3_756 .
C26 O2 C28 131.3(5) . 3_756
C26 O2 C28 48.7(5) 3_756 3_756
C28 O2 C28 180.0(6) . 3_756
C28 C26 O2 81.6(9) . .
C28 C26 C29 44.1(7) . .
O2 C26 C29 124.0(9) . .
C28 C26 C27 68.8(8) . .
O2 C26 C27 149.9(9) . .
C29 C26 C27 30.1(5) . .
C29 C27 C26 69.7(14) . .
C29 C27 C28 35.9(13) . .
C26 C27 C28 43.1(5) . .
C29 C28 C26 85.4(12) . .
C29 C28 O2 132.9(11) . .
C26 C28 O2 49.6(7) . .
C29 C28 C27 26.7(8) . .
C26 C28 C27 68.1(8) . .
O2 C28 C27 117.5(7) . .
C27 C29 C28 117(2) . .
C27 C29 C26 80.2(14) . .
C28 C29 C26 50.5(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Al1 N1 1.907(2) .
Al1 Cl2 2.1047(11) .
Al1 Cl1 2.1151(12) .
Al1 Cl3 2.1183(11) .
N1 C1 1.311(3) .
N1 C10 1.453(3) .
N2 C5 1.346(3) .
N2 C2 1.390(3) .
N2 H1A 0.82(3) .
C1 C2 1.403(3) .
C1 H1 0.9500 .
C2 C3 1.399(3) .
C3 C4 1.377(3) .
C3 H3 0.9500 .
C4 C5 1.394(3) .
C4 H4 0.9500 .
C5 C6 1.506(3) .
C6 C8 1.516(5) .
C6 C9 1.521(4) .
C6 C7 1.529(4) .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 C15 1.399(3) .
C10 C11 1.402(3) .
C11 C12 1.389(3) .
C11 C19 1.522(4) .
C12 C13 1.372(4) .
C12 H12 0.9500 .
C13 C14 1.382(4) .
C13 H13 0.9500 .
C14 C15 1.392(3) .
C14 H14 0.9500 .
C15 C16 1.522(4) .
C16 C18 1.525(4) .
C16 C17 1.535(4) .
C16 H16 1.0000 .
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 1.529(4) .
C19 C21 1.530(4) .
C19 H19 1.0000 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
O1 C24 1.428(3) .
O1 C22 1.433(4) .
C22 C23 1.501(5) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 C25 1.487(4) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
O2 C26 1.122(10) .
O2 C26 1.122(10) 3_756
O2 C28 1.457(10) .
O2 C28 1.457(10) 3_756
C26 C28 1.107(11) .
C26 C29 1.429(15) .
C26 C27 1.502(14) .
C27 C29 0.765(10) .
C27 C28 1.510(14) .
C28 C29 0.998(12) .
