#------------------------------------------------------------------------------
#$Date: 2025-08-21 13:25:49 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301846 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/00/65/7006550.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_7006550
loop_
_publ_author_name
'Schroeder, Tobias'
'Ugrinova, Vesela'
'Noll, Bruce C.'
'Brown, Seth N.'
_publ_section_title
;
 A chelating beta-diketonate/phenoxide ligand and its coordination
 behavior toward titanium and scandium.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1030
_journal_page_last               1040
_journal_paper_doi               10.1039/b511915d
_journal_year                    2006
_chemical_formula_moiety         'C47 H56 O4'
_chemical_formula_sum            'C47 H56 O4'
_chemical_formula_weight         684.92
_chemical_name_common
;
1,3-Bis(2'-(3'',5''-di-tert-butyl-2''-hydroxystyryl)phenyl)-
propane-1,3-dione
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.741(2)
_cell_angle_beta                 96.902(3)
_cell_angle_gamma                92.611(2)
_cell_formula_units_Z            2
_cell_length_a                   9.1032(4)
_cell_length_b                   11.9561(5)
_cell_length_c                   18.4632(8)
_cell_measurement_reflns_used    5872
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.51
_cell_measurement_theta_min      2.67
_cell_volume                     1923.21(15)
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004; Sheldrick, 2003)'
_computing_molecular_graphics    'XP (Sheldrick, 1998)'
_computing_publication_material  'XCIF (Sheldrick, 2001)'
_computing_structure_refinement  'XL (Sheldrick, 2001)'
_computing_structure_solution    'XS (Sheldrick, 2001)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART Apex CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_sigmaI/netI    0.0414
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            41961
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  0.9898
_exptl_absorpt_correction_T_min  0.9755
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Blessing, R. H. (1995) Acta Cryst. A51, 33-38.'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             740
_exptl_crystal_recrystallization_method
;
Crystals grown by dissolving an oily sample of the compound in hexane
and allowing to stand at room temperature.
;
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.773
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     562
_refine_ls_number_reflns         9525
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0906
_refine_ls_R_factor_gt           0.0696
_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)+(0.1014P)²+1.3218P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1880
_refine_ls_wR_factor_ref         0.2032
_reflns_number_gt                7190
_reflns_number_total             9525
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b511915d.txt
_cod_data_source_block           ligand
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1923.21(14)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7006550
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.44677(19) 0.25209(15) 0.38850(10) 0.0455(4) Uani 1 1 d . . .
O2 O 0.51316(18) 0.43934(15) 0.35832(10) 0.0426(4) Uani 1 1 d . . .
O3 O 1.1314(3) 0.12690(18) 0.33411(13) 0.0304(7) Uani 0.647(5) 1 d P A 1
O31 O 0.6835(4) -0.1239(3) 0.2450(2) 0.0319(12) Uani 0.353(5) 1 d P A 2
H31 H 0.6396 -0.1697 0.2051 0.048 Uiso 0.353(5) 1 calc PR A 2
O4 O 1.1827(3) 0.72697(18) 0.72112(12) 0.0327(6) Uani 0.692(5) 1 d P B 1
O41 O 0.7671(6) 0.4375(5) 0.6466(3) 0.0509(19) Uani 0.308(5) 1 d P B 2
H41 H 0.7259 0.3893 0.6654 0.076 Uiso 0.308(5) 1 calc PR B 2
C1 C 0.5633(2) 0.27241(17) 0.43644(12) 0.0321(4) Uani 1 1 d . . .
C2 C 0.6600(2) 0.37308(18) 0.44876(12) 0.0318(4) Uani 1 1 d . . .
C3 C 0.6320(2) 0.45443(17) 0.40856(12) 0.0300(4) Uani 1 1 d . . .
C4 C 0.7426(2) 0.07866(16) 0.38128(11) 0.0264(4) Uani 1 1 d . . .
C5 C 0.8736(2) 0.04037(16) 0.36489(11) 0.0259(4) Uani 1 1 d . A .
C6 C 0.8294(3) 0.59023(17) 0.55371(12) 0.0305(4) Uani 1 1 d . . .
C7 C 0.9507(2) 0.60677(16) 0.60454(12) 0.0295(4) Uani 1 1 d . B .
C11 C 0.6021(2) 0.18838(16) 0.48189(12) 0.0296(4) Uani 1 1 d . . .
C12 C 0.6943(2) 0.10003(16) 0.45674(11) 0.0264(4) Uani 1 1 d . . .
C13 C 0.7330(2) 0.02771(19) 0.50384(12) 0.0323(4) Uani 1 1 d . . .
C14 C 0.6812(3) 0.0428(2) 0.57270(13) 0.0380(5) Uani 1 1 d . . .
C15 C 0.5881(3) 0.1300(2) 0.59602(13) 0.0414(5) Uani 1 1 d . . .
C16 C 0.5500(3) 0.2026(2) 0.55114(14) 0.0411(5) Uani 1 1 d . . .
C21 C 0.7324(2) 0.55803(17) 0.41386(11) 0.0291(4) Uani 1 1 d . . .
C22 C 0.8284(2) 0.61736(17) 0.47983(11) 0.0300(4) Uani 1 1 d . . .
C23 C 0.9230(3) 0.71009(18) 0.47498(13) 0.0362(5) Uani 1 1 d . . .
C24 C 0.9270(3) 0.74135(19) 0.40794(13) 0.0398(5) Uani 1 1 d . . .
C25 C 0.8311(3) 0.68277(19) 0.34357(12) 0.0364(5) Uani 1 1 d . . .
C26 C 0.7348(2) 0.59282(18) 0.34683(12) 0.0319(4) Uani 1 1 d . . .
C31 C 0.9139(2) 0.00354(16) 0.28744(11) 0.0245(4) Uani 1 1 d . . .
C32 C 1.0493(2) 0.04588(16) 0.27180(11) 0.0253(4) Uani 0.647(5) 1 d P A 1
C321 C 1.0493(2) 0.04588(16) 0.27180(11) 0.0253(4) Uani 0.353(5) 1 d P A 2
H321 H 1.1132 0.0997 0.3109 0.030 Uiso 0.353(5) 1 calc PR A 2
C33 C 1.0925(2) 0.01047(16) 0.19968(11) 0.0244(4) Uani 1 1 d . . .
C34 C 0.9952(2) -0.07086(16) 0.14470(11) 0.0247(4) Uani 1 1 d . A .
C35 C 0.8593(2) -0.11535(16) 0.15734(11) 0.0250(4) Uani 1 1 d . . .
C36 C 0.8201(2) -0.07561(16) 0.23001(11) 0.0249(4) Uani 0.647(5) 1 d P A 1
H36 H 0.7275 -0.1032 0.2405 0.030 Uiso 0.647(5) 1 calc PR A 1
C361 C 0.8201(2) -0.07561(16) 0.23001(11) 0.0249(4) Uani 0.353(5) 1 d P A 2
C41 C 0.9660(2) 0.58829(16) 0.68068(11) 0.0268(4) Uani 1 1 d . . .
C42 C 1.0828(2) 0.65011(16) 0.73490(12) 0.0284(4) Uani 0.692(5) 1 d P B 1
C421 C 1.0828(2) 0.65011(16) 0.73490(12) 0.0284(4) Uani 0.308(5) 1 d P B 2
H42 H 1.1477 0.7037 0.7214 0.034 Uiso 0.308(5) 1 calc PR B 2
C43 C 1.1065(2) 0.63539(16) 0.80756(11) 0.0292(4) Uani 1 1 d . . .
C44 C 1.0086(2) 0.55634(17) 0.82492(11) 0.0285(4) Uani 1 1 d . B .
C45 C 0.8909(2) 0.49244(17) 0.77344(11) 0.0286(4) Uani 1 1 d . . .
C46 C 0.8719(2) 0.50953(17) 0.70119(11) 0.0286(4) Uani 0.692(5) 1 d P B 1
H46 H 0.7930 0.4666 0.6650 0.034 Uiso 0.692(5) 1 calc PR B 1
C461 C 0.8719(2) 0.50953(17) 0.70119(11) 0.0286(4) Uani 0.308(5) 1 d P B 2
C330 C 1.2386(2) 0.05930(16) 0.18138(11) 0.0268(4) Uani 1 1 d . A .
C331 C 1.2391(3) 0.19220(18) 0.19503(14) 0.0374(5) Uani 1 1 d . . .
H33A H 1.2253 0.2273 0.2476 0.056 Uiso 1 1 calc R A .
H33B H 1.1582 0.2107 0.1610 0.056 Uiso 1 1 calc R . .
H33C H 1.3342 0.2230 0.1852 0.056 Uiso 1 1 calc R . .
C332 C 1.3725(2) 0.02879(18) 0.23076(12) 0.0319(4) Uani 1 1 d . . .
H33D H 1.3629 0.0602 0.2843 0.048 Uiso 1 1 calc R A .
H33E H 1.4646 0.0625 0.2197 0.048 Uiso 1 1 calc R . .
H33F H 1.3747 -0.0557 0.2196 0.048 Uiso 1 1 calc R . .
C333 C 1.2602(2) 0.00791(19) 0.09867(12) 0.0330(4) Uani 1 1 d . . .
H33G H 1.3542 0.0410 0.0892 0.050 Uiso 1 1 calc R A .
H33H H 1.1781 0.0264 0.0653 0.050 Uiso 1 1 calc R . .
H33I H 1.2621 -0.0765 0.0887 0.050 Uiso 1 1 calc R . .
C350 C 0.7544(2) -0.20300(17) 0.09522(11) 0.0289(4) Uani 1 1 d . A .
C351 C 0.6128(3) -0.1454(2) 0.07657(14) 0.0458(6) Uani 1 1 d . . .
H35A H 0.5665 -0.1183 0.1225 0.069 Uiso 1 1 calc R A .
H35B H 0.5435 -0.2018 0.0385 0.069 Uiso 1 1 calc R . .
H35C H 0.6379 -0.0793 0.0568 0.069 Uiso 1 1 calc R . .
C352 C 0.7139(3) -0.3113(2) 0.12158(14) 0.0422(5) Uani 1 1 d . . .
H35D H 0.6696 -0.2880 0.1685 0.063 Uiso 1 1 calc R A .
H35E H 0.8037 -0.3507 0.1306 0.063 Uiso 1 1 calc R . .
H35F H 0.6425 -0.3641 0.0824 0.063 Uiso 1 1 calc R . .
C353 C 0.8233(3) -0.2439(2) 0.02248(12) 0.0376(5) Uani 1 1 d . . .
H35G H 0.7527 -0.2996 -0.0153 0.056 Uiso 1 1 calc R A .
H35H H 0.9142 -0.2811 0.0330 0.056 Uiso 1 1 calc R . .
H35I H 0.8471 -0.1771 0.0031 0.056 Uiso 1 1 calc R . .
C430 C 1.2347(2) 0.70162(18) 0.86768(13) 0.0380(5) Uani 1 1 d . B .
C431 C 1.2224(4) 0.8297(3) 0.88776(19) 0.0431(7) Uani 0.726(3) 1 d P B 1
H43A H 1.1235 0.8463 0.9016 0.065 Uiso 0.726(3) 1 calc PR B 1
H43B H 1.2377 0.8596 0.8443 0.065 Uiso 0.726(3) 1 calc PR B 1
H43C H 1.2979 0.8673 0.9306 0.065 Uiso 0.726(3) 1 calc PR B 1
C432 C 1.3814(3) 0.6635(3) 0.84524(18) 0.0388(7) Uani 0.726(3) 1 d P B 1
H43D H 1.3791 0.5787 0.8330 0.058 Uiso 0.726(3) 1 calc PR B 1
H43E H 1.4604 0.6972 0.8872 0.058 Uiso 0.726(3) 1 calc PR B 1
H43F H 1.4004 0.6898 0.8009 0.058 Uiso 0.726(3) 1 calc PR B 1
C433 C 1.2278(3) 0.6666(3) 0.94667(16) 0.0328(6) Uani 0.726(3) 1 d P B 1
H43G H 1.2356 0.5829 0.9384 0.049 Uiso 0.726(3) 1 calc PR B 1
H43H H 1.1334 0.6870 0.9651 0.049 Uiso 0.726(3) 1 calc PR B 1
H43I H 1.3102 0.7087 0.9843 0.049 Uiso 0.726(3) 1 calc PR B 1
C434 C 1.3462(11) 0.6308(7) 0.8814(5) 0.0431(7) Uani 0.274(3) 1 d P B 2
H43J H 1.3603 0.5759 0.8338 0.065 Uiso 0.274(3) 1 calc PR B 2
H43K H 1.3178 0.5878 0.9169 0.065 Uiso 0.274(3) 1 calc PR B 2
H43L H 1.4390 0.6787 0.9031 0.065 Uiso 0.274(3) 1 calc PR B 2
C435 C 1.1837(9) 0.7915(8) 0.9239(5) 0.0388(7) Uani 0.274(3) 1 d P B 2
H43M H 1.1039 0.8280 0.9001 0.058 Uiso 0.274(3) 1 calc PR B 2
H43N H 1.2660 0.8499 0.9480 0.058 Uiso 0.274(3) 1 calc PR B 2
H43O H 1.1461 0.7583 0.9621 0.058 Uiso 0.274(3) 1 calc PR B 2
C436 C 1.3315(9) 0.7921(7) 0.8201(4) 0.0328(6) Uani 0.274(3) 1 d P B 2
H43P H 1.2653 0.8485 0.8069 0.049 Uiso 0.274(3) 1 calc PR B 2
H43Q H 1.3618 0.7434 0.7739 0.049 Uiso 0.274(3) 1 calc PR B 2
H43R H 1.4196 0.8334 0.8537 0.049 Uiso 0.274(3) 1 calc PR B 2
C450 C 0.7925(3) 0.4010(2) 0.79432(14) 0.0400(5) Uani 1 1 d . B .
C451 C 0.8134(5) 0.4116(3) 0.87843(18) 0.0786(11) Uani 1 1 d . . .
H45A H 0.7486 0.3516 0.8891 0.118 Uiso 1 1 calc R B .
H45B H 0.7879 0.4884 0.9055 0.118 Uiso 1 1 calc R . .
H45C H 0.9171 0.4015 0.8952 0.118 Uiso 1 1 calc R . .
C452 C 0.8389(3) 0.2793(2) 0.75554(18) 0.0525(7) Uani 1 1 d . . .
H45D H 0.8269 0.2684 0.7007 0.079 Uiso 1 1 calc R B .
H45E H 0.7761 0.2195 0.7676 0.079 Uiso 1 1 calc R . .
H45F H 0.9430 0.2730 0.7739 0.079 Uiso 1 1 calc R . .
C453 C 0.6295(3) 0.4047(3) 0.76329(19) 0.0568(8) Uani 1 1 d . . .
H45G H 0.6206 0.3980 0.7089 0.085 Uiso 1 1 calc R B .
H45H H 0.5934 0.4784 0.7890 0.085 Uiso 1 1 calc R . .
H45I H 0.5701 0.3402 0.7721 0.085 Uiso 1 1 calc R . .
H1 H 0.461(5) 0.354(4) 0.361(3) 0.120(16) Uiso 1 1 d . . .
H30 H 1.215(5) 0.152(4) 0.326(2) 0.042(11) Uiso 0.647(5) 1 d P . .
H40 H 1.146(5) 0.740(4) 0.681(3) 0.052(12) Uiso 0.692(5) 1 d P . .
H2 H 0.747(3) 0.383(2) 0.4861(14) 0.032(6) Uiso 1 1 d . . .
H4 H 0.671(3) 0.089(2) 0.3402(14) 0.036(6) Uiso 1 1 d . . .
H5 H 0.947(2) 0.0366(19) 0.4070(13) 0.025(5) Uiso 1 1 d . . .
H6 H 0.739(3) 0.563(2) 0.5660(14) 0.036(6) Uiso 1 1 d . . .
H7 H 1.040(3) 0.633(2) 0.5913(14) 0.036(6) Uiso 1 1 d . . .
H13 H 0.798(3) -0.034(2) 0.4876(15) 0.043(7) Uiso 1 1 d . . .
H14 H 0.706(3) -0.007(3) 0.6039(16) 0.048(7) Uiso 1 1 d . . .
H15 H 0.555(3) 0.138(2) 0.6449(16) 0.048(7) Uiso 1 1 d . . .
H16 H 0.478(3) 0.274(3) 0.5675(17) 0.062(9) Uiso 1 1 d . . .
H23 H 0.983(3) 0.753(3) 0.5170(17) 0.052(8) Uiso 1 1 d . . .
H24 H 1.002(3) 0.796(2) 0.4058(15) 0.044(7) Uiso 1 1 d . . .
H25 H 0.837(3) 0.705(2) 0.2995(14) 0.033(6) Uiso 1 1 d . . .
H26 H 0.664(3) 0.550(2) 0.3003(16) 0.045(7) Uiso 1 1 d . . .
H34 H 1.023(2) -0.093(2) 0.0971(13) 0.026(5) Uiso 1 1 d . . .
H44 H 1.026(2) 0.546(2) 0.8762(13) 0.026(5) 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'
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
C1 O1 H1 98.7(19) . . ?
C3 O2 H1 103(2) . . ?
C32 O3 H30 115(3) . . ?
C42 O4 H40 105(3) . . ?
O1 C1 C2 122.1(2) . . y
O1 C1 C11 120.03(18) . . ?
C2 C1 C11 117.84(19) . . ?
C3 C2 C1 121.2(2) . . y
C3 C2 H2 120.8(14) . . ?
C1 C2 H2 118.0(14) . . ?
O2 C3 C2 120.01(19) . . y
O2 C3 C21 115.08(18) . . ?
C2 C3 C21 124.80(19) . . ?
C5 C4 C12 124.56(18) . . ?
C5 C4 H4 118.2(15) . . ?
C12 C4 H4 117.1(15) . . ?
C4 C5 C31 124.48(18) . . ?
C4 C5 H5 117.4(13) . . ?
C31 C5 H5 118.1(13) . . ?
C7 C6 C22 122.8(2) . . ?
C7 C6 H6 118.8(15) . . ?
C22 C6 H6 118.3(15) . . ?
C6 C7 C41 128.5(2) . . ?
C6 C7 H7 117.8(15) . . ?
C41 C7 H7 113.7(15) . . ?
C16 C11 C12 120.7(2) . . ?
C16 C11 C1 118.63(19) . . ?
C12 C11 C1 120.65(18) . . ?
C11 C12 C13 117.91(18) . . ?
C11 C12 C4 121.42(18) . . ?
C13 C12 C4 120.57(18) . . ?
C14 C13 C12 121.0(2) . . ?
C14 C13 H13 119.9(15) . . ?
C12 C13 H13 119.1(15) . . ?
C13 C14 C15 120.1(2) . . ?
C13 C14 H14 120.9(18) . . ?
C15 C14 H14 119.0(17) . . ?
C16 C15 C14 119.9(2) . . ?
C16 C15 H15 122.9(17) . . ?
C14 C15 H15 117.2(17) . . ?
C15 C16 C11 120.4(2) . . ?
C15 C16 H16 122.9(16) . . ?
C11 C16 H16 116.7(16) . . ?
C26 C21 C22 119.87(19) . . ?
C26 C21 C3 115.98(19) . . ?
C22 C21 C3 124.06(18) . . ?
C23 C22 C21 117.51(19) . . ?
C23 C22 C6 118.71(19) . . ?
C21 C22 C6 123.72(19) . . ?
C24 C23 C22 121.9(2) . . ?
C24 C23 H23 117.9(18) . . ?
C22 C23 H23 120.1(18) . . ?
C23 C24 C25 119.9(2) . . ?
C23 C24 H24 118.5(17) . . ?
C25 C24 H24 121.2(17) . . ?
C26 C25 C24 119.5(2) . . ?
C26 C25 H25 122.3(15) . . ?
C24 C25 H25 118.2(15) . . ?
C25 C26 C21 121.2(2) . . ?
C25 C26 H26 120.1(15) . . ?
C21 C26 H26 118.7(15) . . ?
C36 C31 C32 119.34(17) . . ?
C36 C31 C5 120.70(17) . . ?
C32 C31 C5 119.93(17) . . ?
C33 C32 C31 121.36(17) . . ?
C33 C32 O3 125.14(18) . . ?
C31 C32 O3 113.48(18) . . ?
C32 C33 C34 116.73(17) . . ?
C32 C33 C330 121.71(17) . . ?
C34 C33 C330 121.56(17) . . ?
C35 C34 C33 124.10(18) . . ?
C35 C34 H34 119.6(14) . . ?
C33 C34 H34 116.3(14) . . ?
C34 C35 C36 116.91(17) . . ?
C34 C35 C350 122.57(17) . . ?
C36 C35 C350 120.52(17) . . ?
C31 C36 C35 121.54(17) . . ?
C31 C36 H36 119.2 . . ?
C35 C36 H36 119.2 . . ?
C46 C41 C42 118.29(18) . . ?
C46 C41 C7 122.93(18) . . ?
C42 C41 C7 118.75(18) . . ?
O4 C42 C43 114.27(19) . . ?
O4 C42 C41 123.6(2) . . ?
C43 C42 C41 122.12(18) . . ?
C42 C43 C44 117.03(17) . . ?
C42 C43 C430 122.94(19) . . ?
C44 C43 C430 120.02(19) . . ?
C43 C44 C45 123.39(18) . . ?
C43 C44 H44 117.0(13) . . ?
C45 C44 H44 119.6(13) . . ?
C46 C45 C44 117.60(18) . . ?
C46 C45 C450 121.30(18) . . ?
C44 C45 C450 120.98(18) . . ?
C45 C46 C41 121.56(18) . . ?
C45 C46 H46 119.2 . . ?
C41 C46 H46 119.2 . . ?
C333 C330 C33 111.85(16) . . ?
C333 C330 C331 107.76(17) . . ?
C33 C330 C331 110.02(16) . . ?
C333 C330 C332 106.84(16) . . ?
C33 C330 C332 110.34(15) . . ?
C331 C330 C332 109.94(17) . . ?
C330 C331 H33A 109.5 . . ?
C330 C331 H33B 109.5 . . ?
H33A C331 H33B 109.5 . . ?
C330 C331 H33C 109.5 . . ?
H33A C331 H33C 109.5 . . ?
H33B C331 H33C 109.5 . . ?
C330 C332 H33D 109.5 . . ?
C330 C332 H33E 109.5 . . ?
H33D C332 H33E 109.5 . . ?
C330 C332 H33F 109.5 . . ?
H33D C332 H33F 109.5 . . ?
H33E C332 H33F 109.5 . . ?
C330 C333 H33G 109.5 . . ?
C330 C333 H33H 109.5 . . ?
H33G C333 H33H 109.5 . . ?
C330 C333 H33I 109.5 . . ?
H33G C333 H33I 109.5 . . ?
H33H C333 H33I 109.5 . . ?
C353 C350 C351 107.92(18) . . ?
C353 C350 C35 112.42(17) . . ?
C351 C350 C35 108.94(16) . . ?
C353 C350 C352 107.36(18) . . ?
C351 C350 C352 109.47(19) . . ?
C35 C350 C352 110.65(17) . . ?
C350 C351 H35A 109.5 . . ?
C350 C351 H35B 109.5 . . ?
H35A C351 H35B 109.5 . . ?
C350 C351 H35C 109.5 . . ?
H35A C351 H35C 109.5 . . ?
H35B C351 H35C 109.5 . . ?
C350 C352 H35D 109.5 . . ?
C350 C352 H35E 109.5 . . ?
H35D C352 H35E 109.5 . . ?
C350 C352 H35F 109.5 . . ?
H35D C352 H35F 109.5 . . ?
H35E C352 H35F 109.5 . . ?
C350 C353 H35G 109.5 . . ?
C350 C353 H35H 109.5 . . ?
H35G C353 H35H 109.5 . . ?
C350 C353 H35I 109.5 . . ?
H35G C353 H35I 109.5 . . ?
H35H C353 H35I 109.5 . . ?
C434 C430 C435 125.1(6) . . ?
C434 C430 C431 134.3(4) . . ?
C435 C430 C431 39.4(4) . . ?
C434 C430 C432 37.5(4) . . ?
C435 C430 C432 137.1(4) . . ?
C431 C430 C432 115.3(3) . . ?
C434 C430 C43 112.5(4) . . ?
C435 C430 C43 112.0(4) . . ?
C431 C430 C43 112.2(2) . . ?
C432 C430 C43 110.37(19) . . ?
C434 C430 C433 68.1(5) . . ?
C435 C430 C433 67.5(4) . . ?
C431 C430 C433 104.3(2) . . ?
C432 C430 C433 103.9(2) . . ?
C43 C430 C433 110.25(19) . . ?
C434 C430 C436 100.0(5) . . ?
C435 C430 C436 98.5(5) . . ?
C431 C430 C436 59.8(3) . . ?
C432 C430 C436 64.0(3) . . ?
C43 C430 C436 104.4(3) . . ?
C433 C430 C436 145.3(3) . . ?
C430 C431 H43A 109.5 . . ?
C430 C431 H43B 109.5 . . ?
H43A C431 H43B 109.5 . . ?
C430 C431 H43C 109.5 . . ?
H43A C431 H43C 109.5 . . ?
H43B C431 H43C 109.5 . . ?
C430 C432 H43D 109.5 . . ?
C430 C432 H43E 109.5 . . ?
H43D C432 H43E 109.5 . . ?
C430 C432 H43F 109.5 . . ?
H43D C432 H43F 109.5 . . ?
H43E C432 H43F 109.5 . . ?
C430 C433 H43G 109.5 . . ?
C430 C433 H43H 109.5 . . ?
H43G C433 H43H 109.5 . . ?
C430 C433 H43I 109.5 . . ?
H43G C433 H43I 109.5 . . ?
H43H C433 H43I 109.5 . . ?
C430 C434 H43J 109.5 . . ?
C430 C434 H43K 109.5 . . ?
H43J C434 H43K 109.5 . . ?
C430 C434 H43L 109.5 . . ?
H43J C434 H43L 109.5 . . ?
H43K C434 H43L 109.5 . . ?
C430 C435 H43M 109.5 . . ?
C430 C435 H43N 109.5 . . ?
H43M C435 H43N 109.5 . . ?
C430 C435 H43O 109.5 . . ?
H43M C435 H43O 109.5 . . ?
H43N C435 H43O 109.5 . . ?
C430 C436 H43P 109.5 . . ?
C430 C436 H43Q 109.5 . . ?
H43P C436 H43Q 109.5 . . ?
C430 C436 H43R 109.5 . . ?
H43P C436 H43R 109.5 . . ?
H43Q C436 H43R 109.5 . . ?
C451 C450 C453 111.9(3) . . ?
C451 C450 C45 112.4(2) . . ?
C453 C450 C45 110.68(18) . . ?
C451 C450 C452 106.6(2) . . ?
C453 C450 C452 106.7(2) . . ?
C45 C450 C452 108.27(19) . . ?
C450 C451 H45A 109.5 . . ?
C450 C451 H45B 109.5 . . ?
H45A C451 H45B 109.5 . . ?
C450 C451 H45C 109.5 . . ?
H45A C451 H45C 109.5 . . ?
H45B C451 H45C 109.5 . . ?
C450 C452 H45D 109.5 . . ?
C450 C452 H45E 109.5 . . ?
H45D C452 H45E 109.5 . . ?
C450 C452 H45F 109.5 . . ?
H45D C452 H45F 109.5 . . ?
H45E C452 H45F 109.5 . . ?
C450 C453 H45G 109.5 . . ?
C450 C453 H45H 109.5 . . ?
H45G C453 H45H 109.5 . . ?
C450 C453 H45I 109.5 . . ?
H45G C453 H45I 109.5 . . ?
H45H C453 H45I 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
O1 C1 1.269(3) . y
O1 H1 1.44(5) . ?
O2 C3 1.311(3) . y
O2 H1 1.12(5) . ?
O3 C32 1.407(3) . ?
O3 H30 0.85(5) . ?
O31 H31 0.8400 . ?
O4 C42 1.354(3) . ?
O4 H40 0.84(5) . ?
O41 H41 0.8400 . ?
C1 C2 1.411(3) . y
C1 C11 1.493(3) . ?
C2 C3 1.381(3) . y
C2 H2 0.96(2) . ?
C3 C21 1.481(3) . ?
C4 C5 1.338(3) . y
C4 C12 1.475(3) . ?
C4 H4 0.97(3) . ?
C5 C31 1.481(3) . ?
C5 H5 0.97(2) . ?
C6 C7 1.333(3) . y
C6 C22 1.479(3) . ?
C6 H6 0.94(3) . ?
C7 C41 1.469(3) . ?
C7 H7 0.94(3) . ?
C11 C16 1.390(3) . ?
C11 C12 1.400(3) . ?
C12 C13 1.402(3) . ?
C13 C14 1.381(3) . ?
C13 H13 0.98(3) . ?
C14 C15 1.389(4) . ?
C14 H14 0.95(3) . ?
C15 C16 1.372(4) . ?
C15 H15 0.97(3) . ?
C16 H16 1.11(3) . ?
C21 C26 1.405(3) . ?
C21 C22 1.414(3) . ?
C22 C23 1.400(3) . ?
C23 C24 1.385(3) . ?
C23 H23 0.91(3) . ?
C24 C25 1.392(3) . ?
C24 H24 0.93(3) . ?
C25 C26 1.374(3) . ?
C25 H25 0.92(2) . ?
C26 H26 1.01(3) . ?
C31 C36 1.395(3) . ?
C31 C32 1.401(3) . ?
C32 C33 1.400(3) . ?
C33 C34 1.402(3) . ?
C33 C330 1.536(3) . ?
C34 C35 1.393(3) . ?
C34 H34 0.92(2) . ?
C35 C36 1.400(3) . ?
C35 C350 1.536(3) . ?
C36 H36 0.9500 . ?
C41 C46 1.397(3) . ?
C41 C42 1.406(3) . ?
C42 C43 1.390(3) . ?
C43 C44 1.391(3) . ?
C43 C430 1.542(3) . ?
C44 C45 1.395(3) . ?
C44 H44 0.98(2) . ?
C45 C46 1.392(3) . ?
C45 C450 1.534(3) . ?
C46 H46 0.9500 . ?
C330 C333 1.534(3) . ?
C330 C331 1.544(3) . ?
C330 C332 1.547(3) . ?
C331 H33A 0.9800 . ?
C331 H33B 0.9800 . ?
C331 H33C 0.9800 . ?
C332 H33D 0.9800 . ?
C332 H33E 0.9800 . ?
C332 H33F 0.9800 . ?
C333 H33G 0.9800 . ?
C333 H33H 0.9800 . ?
C333 H33I 0.9800 . ?
C350 C353 1.527(3) . ?
C350 C351 1.533(3) . ?
C350 C352 1.539(3) . ?
C351 H35A 0.9800 . ?
C351 H35B 0.9800 . ?
C351 H35C 0.9800 . ?
C352 H35D 0.9800 . ?
C352 H35E 0.9800 . ?
C352 H35F 0.9800 . ?
C353 H35G 0.9800 . ?
C353 H35H 0.9800 . ?
C353 H35I 0.9800 . ?
C430 C434 1.392(9) . ?
C430 C435 1.429(8) . ?
C430 C431 1.494(4) . ?
C430 C432 1.501(4) . ?
C430 C433 1.624(4) . ?
C430 C436 1.817(8) . ?
C431 H43A 0.9800 . ?
C431 H43B 0.9800 . ?
C431 H43C 0.9800 . ?
C432 H43D 0.9800 . ?
C432 H43E 0.9800 . ?
C432 H43F 0.9800 . ?
C433 H43G 0.9800 . ?
C433 H43H 0.9800 . ?
C433 H43I 0.9800 . ?
C434 H43J 0.9800 . ?
C434 H43K 0.9800 . ?
C434 H43L 0.9800 . ?
C435 H43M 0.9800 . ?
C435 H43N 0.9800 . ?
C435 H43O 0.9800 . ?
C436 H43P 0.9800 . ?
C436 H43Q 0.9800 . ?
C436 H43R 0.9800 . ?
C450 C451 1.514(4) . ?
C450 C453 1.533(3) . ?
C450 C452 1.551(4) . ?
C451 H45A 0.9800 . ?
C451 H45B 0.9800 . ?
C451 H45C 0.9800 . ?
C452 H45D 0.9800 . ?
C452 H45E 0.9800 . ?
C452 H45F 0.9800 . ?
C453 H45G 0.9800 . ?
C453 H45H 0.9800 . ?
C453 H45I 0.9800 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139152249
