#------------------------------------------------------------------------------
#$Date: 2017-10-13 11:03:29 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201974 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/21/29/2212956.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2212956
loop_
_publ_author_name
'Suchada Chantrapromma'
'Nawong Boonnak'
'Hoong-Kun Fun'
'Chatchanok Karalai'
_publ_section_title
;
 Artocarpin dichloromethane hemisolvate
;
_journal_coeditor_code           LH2327
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1864
_journal_page_last               o1866
_journal_paper_doi               10.1107/S1600536807011646
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C26 H28 O6, 0.5C H2 Cl2'
_chemical_formula_moiety         'C26 H28 O6, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C26.5 H29 Cl O6'
_chemical_formula_weight         478.94
_chemical_melting_point          537.0(10)
_chemical_name_common
;
Artocapin dichoromethane hemisolvate
;
_chemical_name_systematic
;
2-(2,4-dihydroxyphenyl)-5-Hydroxy-7-methoxy-6-(3-methyl-1-butenyl)-
3-(3-methyl-2-butenyl)-4H-1-benzopyran-4-one dichoromethane hemisolvate
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.5960(10)
_cell_angle_beta                 99.1040(10)
_cell_angle_gamma                97.3310(10)
_cell_formula_units_Z            4
_cell_length_a                   8.31000(10)
_cell_length_b                   16.1722(2)
_cell_length_c                   18.6940(3)
_cell_measurement_reflns_used    13015
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      29.00
_cell_measurement_theta_min      1.11
_cell_volume                     2447.44(6)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material
;
SHELXTL and PLATON (Spek, 2003)
;
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1998)'
_diffrn_ambient_temperature      297(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
;
Bruker SMART APEX2 CCD area-detector
;
_diffrn_measurement_method       ω
_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  0.0478
_diffrn_reflns_av_sigmaI/netI    0.0437
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            79612
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         1.11
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.195
_exptl_absorpt_correction_T_max  0.9586
_exptl_absorpt_correction_T_min  0.9208
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1012
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.636
_refine_diff_density_min         -0.493
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     614
_refine_ls_number_reflns         13015
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0817
_refine_ls_R_factor_gt           0.0531
_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)+(0.092P)²+0.4447P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1445
_refine_ls_wR_factor_ref         0.1701
_reflns_number_gt                9170
_reflns_number_total             13015
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            lh2327.cif
_cod_data_source_block           I
_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 

The following automatic conversions were performed:

'_chemical_melting_point' value '536-538' was changed to '537.0(10)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '536-538' was changed to '537.0(10)'
- the average value was taken and precision was
estimated.

'_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2212956
_cod_database_fobs_code          2212956
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Cl Cl1 0.98373(7) 0.01575(3) 0.20482(3) 0.04325(15) Uani d . 1
Cl Cl2 1.02939(12) 0.19628(4) 0.19685(4) 0.0754(3) Uani d . 1
O O1A 0.65593(14) 0.63184(7) 0.12506(6) 0.0186(2) Uani d . 1
O O2A 0.95454(16) 0.40107(7) 0.12462(6) 0.0230(3) Uani d . 1
O O3A 0.70154(15) 0.48022(7) -0.09924(6) 0.0208(3) Uani d . 1
H H3AA 0.6534 0.5183 -0.1143 0.031 Uiso calc R 1
O O4A 0.56887(15) 0.61352(7) -0.09660(6) 0.0226(3) Uani d . 1
O O5A 0.39862(16) 0.65074(7) 0.21074(6) 0.0252(3) Uani d . 1
H H5AA 0.3772 0.6226 0.1711 0.038 Uiso calc R 1
O O6A 0.46565(16) 0.93883(7) 0.29685(6) 0.0230(3) Uani d . 1
H H6AA 0.4090 0.9195 0.3254 0.034 Uiso calc R 1
C C1A 0.7120(2) 0.56908(10) 0.08655(9) 0.0172(3) Uani d . 1
C C2A 0.8028(2) 0.51761(10) 0.12688(9) 0.0196(3) Uani d . 1
H H2AA 0.8240 0.5259 0.1775 0.024 Uiso calc R 1
C C3A 0.8616(2) 0.45297(10) 0.08945(9) 0.0190(3) Uani d . 1
C C4A 0.8277(2) 0.43684(10) 0.01214(9) 0.0176(3) Uani d . 1
C C5A 0.7379(2) 0.49184(10) -0.02509(9) 0.0182(3) Uani d . 1
C C6A 0.6806(2) 0.55981(10) 0.01094(8) 0.0166(3) Uani d . 1
C C7A 0.5947(2) 0.61917(10) -0.02761(8) 0.0176(3) Uani d . 1
C C8A 0.5403(2) 0.68525(10) 0.01527(9) 0.0173(3) Uani d . 1
C C9A 0.5726(2) 0.68889(10) 0.08930(9) 0.0172(3) Uani d . 1
C C10A 0.5353(2) 0.75266(10) 0.14262(9) 0.0181(3) Uani d . 1
C C11A 0.4594(2) 0.73112(10) 0.20177(9) 0.0192(3) Uani d . 1
C C12A 0.4373(2) 0.79219(10) 0.25451(9) 0.0199(3) Uani d . 1
H H12A 0.3895 0.7770 0.2942 0.024 Uiso calc R 1
C C13A 0.4868(2) 0.87594(10) 0.24762(9) 0.0190(3) Uani d . 1
C C14A 0.5614(2) 0.89931(10) 0.18925(9) 0.0211(4) Uani d . 1
H H14A 0.5950 0.9555 0.1850 0.025 Uiso calc R 1
C C15A 0.5848(2) 0.83794(10) 0.13777(9) 0.0202(3) Uani d . 1
H H15A 0.6347 0.8536 0.0988 0.024 Uiso calc R 1
C C16A 1.0233(3) 0.42394(12) 0.20002(9) 0.0278(4) Uani d . 1
H H16A 1.0965 0.3853 0.2162 0.042 Uiso calc R 1
H H16B 0.9363 0.4223 0.2283 0.042 Uiso calc R 1
H H16C 1.0831 0.4796 0.2060 0.042 Uiso calc R 1
C C17A 0.8844(2) 0.36922(10) -0.03032(9) 0.0200(3) Uani d . 1
H H17A 0.8693 0.3724 -0.0803 0.024 Uiso calc R 1
C C18A 0.9541(2) 0.30400(11) -0.00788(9) 0.0217(4) Uani d . 1
H H18A 0.9697 0.2990 0.0419 0.026 Uiso calc R 1
C C19A 1.0099(2) 0.23778(11) -0.05548(9) 0.0216(4) Uani d . 1
H H19A 1.1301 0.2439 -0.0426 0.026 Uiso calc R 1
C C20A 0.9435(3) 0.15041(12) -0.03784(12) 0.0330(4) Uani d . 1
H H20A 0.9667 0.1477 0.0138 0.049 Uiso calc R 1
H H20B 0.9955 0.1092 -0.0620 0.049 Uiso calc R 1
H H20C 0.8267 0.1395 -0.0543 0.049 Uiso calc R 1
C C21A 0.9707(2) 0.24406(12) -0.13645(10) 0.0288(4) Uani d . 1
H H21A 1.0169 0.2983 -0.1470 0.043 Uiso calc R 1
H H21B 0.8535 0.2363 -0.1518 0.043 Uiso calc R 1
H H21C 1.0170 0.2016 -0.1620 0.043 Uiso calc R 1
C C22A 0.4564(2) 0.74900(10) -0.02499(9) 0.0191(3) Uani d . 1
H H22A 0.3936 0.7772 0.0065 0.023 Uiso calc R 1
H H22B 0.3801 0.7208 -0.0672 0.023 Uiso calc R 1
C C23A 0.5796(2) 0.81300(11) -0.04946(9) 0.0222(4) Uani d . 1
H H23A 0.6855 0.7997 -0.0482 0.027 Uiso calc R 1
C C24A 0.5521(2) 0.88640(11) -0.07259(9) 0.0238(4) Uani d . 1
C C25A 0.6877(3) 0.94598(12) -0.09255(10) 0.0325(5) Uani d . 1
H H25A 0.7874 0.9212 -0.0874 0.049 Uiso calc R 1
H H25B 0.7044 0.9972 -0.0609 0.049 Uiso calc R 1
H H25C 0.6580 0.9576 -0.1421 0.049 Uiso calc R 1
C C26A 0.3859(3) 0.91378(14) -0.08242(13) 0.0411(5) Uani d . 1
H H26A 0.3139 0.8782 -0.0588 0.062 Uiso calc R 1
H H26B 0.3420 0.9101 -0.1334 0.062 Uiso calc R 1
H H26C 0.3949 0.9707 -0.0614 0.062 Uiso calc R 1
O O1B 0.75551(15) 0.06946(7) 0.38100(6) 0.0207(3) Uani d . 1
O O2B 0.89512(16) -0.20535(8) 0.37213(6) 0.0255(3) Uani d . 1
O O3B 0.77671(16) -0.08208(8) 0.59122(6) 0.0255(3) Uani d . 1
H H3BA 0.7493 -0.0383 0.6073 0.038 Uiso calc R 1
O O4B 0.69880(16) 0.06695(8) 0.59280(6) 0.0258(3) Uani d . 1
O O5B 0.50911(18) 0.10424(8) 0.26449(7) 0.0328(3) Uani d . 1
H H5BA 0.5222 0.0707 0.2948 0.049 Uiso calc R 1
O O6B 0.61997(17) 0.39220(8) 0.23232(7) 0.0285(3) Uani d . 1
H H6BA 0.5567 0.3758 0.1941 0.043 Uiso calc R 1
C C1B 0.7853(2) 0.00057(10) 0.41626(9) 0.0191(3) Uani d . 1
C C2B 0.8333(2) -0.06414(11) 0.37587(9) 0.0206(3) Uani d . 1
H H2BA 0.8503 -0.0592 0.3283 0.025 Uiso calc R 1
C C3B 0.8554(2) -0.13684(10) 0.40861(9) 0.0201(3) Uani d . 1
C C4B 0.8362(2) -0.14647(10) 0.48171(9) 0.0192(3) Uani d . 1
C C5B 0.7947(2) -0.07757(11) 0.52101(9) 0.0198(3) Uani d . 1
C C6B 0.7658(2) -0.00285(10) 0.48849(8) 0.0182(3) Uani d . 1
C C7B 0.7125(2) 0.06672(10) 0.52647(9) 0.0195(3) Uani d . 1
C C8B 0.6714(2) 0.13568(10) 0.48526(9) 0.0199(3) Uani d . 1
C C9B 0.6969(2) 0.13471(10) 0.41518(9) 0.0187(3) Uani d . 1
C C10B 0.6699(2) 0.19991(10) 0.36599(9) 0.0198(3) Uani d . 1
C C11B 0.5841(2) 0.18213(11) 0.29417(9) 0.0228(4) Uani d . 1
C C12B 0.5657(2) 0.24540(11) 0.24898(9) 0.0243(4) Uani d . 1
H H12B 0.5080 0.2328 0.2017 0.029 Uiso calc R 1
C C13B 0.6331(2) 0.32759(11) 0.27418(9) 0.0216(4) Uani d . 1
C C14B 0.7187(2) 0.34690(11) 0.34509(9) 0.0236(4) Uani d . 1
H H14B 0.7643 0.4018 0.3621 0.028 Uiso calc R 1
C C15B 0.7350(2) 0.28376(11) 0.38966(9) 0.0224(4) Uani d . 1
H H15B 0.7912 0.2971 0.4371 0.027 Uiso calc R 1
C C16B 0.9241(3) -0.19929(12) 0.29906(9) 0.0301(4) Uani d . 1
H H16D 0.9551 -0.2509 0.2804 0.045 Uiso calc R 1
H H16E 1.0111 -0.1542 0.2987 0.045 Uiso calc R 1
H H16F 0.8255 -0.1887 0.2690 0.045 Uiso calc R 1
C C17B 0.8534(2) -0.22815(11) 0.50910(9) 0.0221(4) Uani d . 1
H H17B 0.8900 -0.2664 0.4778 0.027 Uiso calc R 1
C C18B 0.8251(2) -0.25581(11) 0.57135(10) 0.0242(4) Uani d . 1
H H18B 0.7962 -0.2175 0.6052 0.029 Uiso calc R 1
C C19B 0.8351(2) -0.34309(11) 0.59288(10) 0.0271(4) Uani d . 1
H H19B 0.9296 -0.3395 0.6322 0.032 Uiso calc R 1
C C20B 0.8617(3) -0.40555(12) 0.53136(11) 0.0306(4) Uani d . 1
H H20D 0.9623 -0.3862 0.5149 0.046 Uiso calc R 1
H H20E 0.7712 -0.4102 0.4917 0.046 Uiso calc R 1
H H20F 0.8683 -0.4594 0.5490 0.046 Uiso calc R 1
C C21B 0.6816(3) -0.37415(13) 0.62342(12) 0.0369(5) Uani d . 1
H H21D 0.6692 -0.3349 0.6628 0.055 Uiso calc R 1
H H21E 0.6920 -0.4277 0.6409 0.055 Uiso calc R 1
H H21F 0.5867 -0.3794 0.5858 0.055 Uiso calc R 1
C C22B 0.6023(2) 0.20529(11) 0.52316(9) 0.0212(3) Uani d . 1
H H22C 0.5237 0.1813 0.5517 0.025 Uiso calc R 1
H H22D 0.5439 0.2354 0.4869 0.025 Uiso calc R 1
C C23B 0.7347(2) 0.26628(11) 0.57262(9) 0.0219(4) Uani d . 1
H H23B 0.8406 0.2519 0.5795 0.026 Uiso calc R 1
C C24B 0.7146(2) 0.33818(11) 0.60712(9) 0.0239(4) Uani d . 1
C C25B 0.8555(3) 0.39214(11) 0.65668(10) 0.0297(4) Uani d . 1
H H25D 0.9566 0.3716 0.6510 0.045 Uiso calc R 1
H H25E 0.8392 0.3905 0.7063 0.045 Uiso calc R 1
H H25F 0.8607 0.4488 0.6444 0.045 Uiso calc R 1
C C26B 0.5509(3) 0.36937(13) 0.60212(12) 0.0375(5) Uani d . 1
H H26D 0.4661 0.3267 0.5761 0.056 Uiso calc R 1
H H26E 0.5533 0.4187 0.5768 0.056 Uiso calc R 1
H H26F 0.5286 0.3826 0.6503 0.056 Uiso calc R 1
C C27 1.0758(4) 0.11466(15) 0.24789(12) 0.0502(6) Uani d . 1
H H27A 1.0396 0.1232 0.2944 0.060 Uiso calc R 1
H H27B 1.1943 0.1158 0.2574 0.060 Uiso calc R 1
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'
Cl Cl 0.1484 0.1585 '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_publ_flag
C1A O1A C9A 120.38(12) ?
C3A O2A C16A 118.53(13) ?
C5A O3A H3AA 109.5 ?
C11A O5A H5AA 109.5 ?
C13A O6A H6AA 109.5 ?
O1A C1A C2A 116.49(14) ?
O1A C1A C6A 120.82(15) ?
C2A C1A C6A 122.68(15) ?
C1A C2A C3A 118.03(15) ?
C1A C2A H2AA 121.0 ?
C3A C2A H2AA 121.0 ?
O2A C3A C2A 121.81(14) ?
O2A C3A C4A 115.58(14) ?
C2A C3A C4A 122.61(15) ?
C5A C4A C3A 116.29(15) ?
C5A C4A C17A 118.51(14) ?
C3A C4A C17A 125.16(15) ?
O3A C5A C4A 119.36(15) ?
O3A C5A C6A 117.97(14) ?
C4A C5A C6A 122.67(14) ?
C1A C6A C5A 117.61(15) ?
C1A C6A C7A 119.68(15) ?
C5A C6A C7A 122.71(14) ?
O4A C7A C6A 120.88(15) ?
O4A C7A C8A 121.57(15) ?
C6A C7A C8A 117.55(14) ?
C9A C8A C7A 119.20(15) ?
C9A C8A C22A 123.30(15) ?
C7A C8A C22A 117.46(14) ?
C8A C9A O1A 122.32(15) ?
C8A C9A C10A 127.85(15) ?
O1A C9A C10A 109.77(13) ?
C15A C10A C11A 117.76(15) ?
C15A C10A C9A 120.03(14) ?
C11A C10A C9A 122.10(14) ?
O5A C11A C12A 115.57(14) ?
O5A C11A C10A 123.38(15) ?
C12A C11A C10A 121.03(15) ?
C13A C12A C11A 119.55(15) ?
C13A C12A H12A 120.2 ?
C11A C12A H12A 120.2 ?
O6A C13A C12A 122.32(15) ?
O6A C13A C14A 116.95(14) ?
C12A C13A C14A 120.74(15) ?
C15A C14A C13A 119.13(15) ?
C15A C14A H14A 120.4 ?
C13A C14A H14A 120.4 ?
C14A C15A C10A 121.78(15) ?
C14A C15A H15A 119.1 ?
C10A C15A H15A 119.1 ?
O2A C16A H16A 109.5 ?
O2A C16A H16B 109.5 ?
H16A C16A H16B 109.5 ?
O2A C16A H16C 109.5 ?
H16A C16A H16C 109.5 ?
H16B C16A H16C 109.5 ?
C18A C17A C4A 129.66(15) n
C18A C17A H17A 115.2 ?
C4A C17A H17A 115.2 ?
C17A C18A C19A 126.06(16) ?
C17A C18A H18A 117.0 ?
C19A C18A H18A 117.0 ?
C18A C19A C21A 115.55(15) ?
C18A C19A C20A 110.31(14) ?
C21A C19A C20A 110.34(15) ?
C18A C19A H19A 106.7 ?
C21A C19A H19A 106.7 ?
C20A C19A H19A 106.7 ?
C19A C20A H20A 109.5 ?
C19A C20A H20B 109.5 ?
H20A C20A H20B 109.5 ?
C19A C20A H20C 109.5 ?
H20A C20A H20C 109.5 ?
H20B C20A H20C 109.5 ?
C19A C21A H21A 109.5 ?
C19A C21A H21B 109.5 ?
H21A C21A H21B 109.5 ?
C19A C21A H21C 109.5 ?
H21A C21A H21C 109.5 ?
H21B C21A H21C 109.5 ?
C8A C22A C23A 111.33(14) ?
C8A C22A H22A 109.4 ?
C23A C22A H22A 109.4 ?
C8A C22A H22B 109.4 ?
C23A C22A H22B 109.4 ?
H22A C22A H22B 108.0 ?
C24A C23A C22A 126.71(17) n
C24A C23A H23A 116.6 ?
C22A C23A H23A 116.6 ?
C23A C24A C26A 122.77(17) ?
C23A C24A C25A 121.36(18) ?
C26A C24A C25A 115.85(16) ?
C24A C25A H25A 109.5 ?
C24A C25A H25B 109.5 ?
H25A C25A H25B 109.5 ?
C24A C25A H25C 109.5 ?
H25A C25A H25C 109.5 ?
H25B C25A H25C 109.5 ?
C24A C26A H26A 109.5 ?
C24A C26A H26B 109.5 ?
H26A C26A H26B 109.5 ?
C24A C26A H26C 109.5 ?
H26A C26A H26C 109.5 ?
H26B C26A H26C 109.5 ?
C1B O1B C9B 120.42(13) ?
C3B O2B C16B 118.00(14) ?
C5B O3B H3BA 109.5 ?
C11B O5B H5BA 109.5 ?
C13B O6B H6BA 109.5 ?
O1B C1B C2B 116.18(14) ?
O1B C1B C6B 120.93(15) ?
C2B C1B C6B 122.88(16) ?
C1B C2B C3B 117.70(15) ?
C1B C2B H2BA 121.1 ?
C3B C2B H2BA 121.1 ?
O2B C3B C2B 122.01(15) ?
O2B C3B C4B 114.64(15) ?
C2B C3B C4B 123.34(15) ?
C5B C4B C3B 116.42(15) ?
C5B C4B C17B 125.12(15) ?
C3B C4B C17B 118.39(15) ?
O3B C5B C4B 119.52(15) ?
O3B C5B C6B 118.67(15) ?
C4B C5B C6B 121.79(15) ?
C1B C6B C5B 117.76(15) ?
C1B C6B C7B 119.48(15) ?
C5B C6B C7B 122.72(15) ?
O4B C7B C6B 121.18(15) ?
O4B C7B C8B 121.34(15) ?
C6B C7B C8B 117.46(14) ?
C9B C8B C7B 119.12(15) ?
C9B C8B C22B 123.30(15) ?
C7B C8B C22B 117.59(14) ?
C8B C9B O1B 122.35(15) ?
C8B C9B C10B 127.15(15) ?
O1B C9B C10B 110.50(13) ?
C15B C10B C11B 117.34(15) ?
C15B C10B C9B 119.81(14) ?
C11B C10B C9B 122.83(15) ?
O5B C11B C12B 115.17(15) ?
O5B C11B C10B 123.94(15) ?
C12B C11B C10B 120.85(15) ?
C11B C12B C13B 120.14(15) ?
C11B C12B H12B 119.9 ?
C13B C12B H12B 119.9 ?
O6B C13B C12B 122.85(15) ?
O6B C13B C14B 116.99(15) ?
C12B C13B C14B 120.16(15) ?
C15B C14B C13B 119.22(15) ?
C15B C14B H14B 120.4 ?
C13B C14B H14B 120.4 ?
C14B C15B C10B 122.28(15) ?
C14B C15B H15B 118.9 ?
C10B C15B H15B 118.9 ?
O2B C16B H16D 109.5 ?
O2B C16B H16E 109.5 ?
H16D C16B H16E 109.5 ?
O2B C16B H16F 109.5 ?
H16D C16B H16F 109.5 ?
H16E C16B H16F 109.5 ?
C18B C17B C4B 130.18(17) n
C18B C17B H17B 114.9 ?
C4B C17B H17B 114.9 ?
C17B C18B C19B 126.55(17) ?
C17B C18B H18B 116.7 ?
C19B C18B H18B 116.7 ?
C18B C19B C21B 109.43(16) ?
C18B C19B C20B 113.91(15) ?
C21B C19B C20B 110.96(16) ?
C18B C19B H19B 107.4 ?
C21B C19B H19B 107.4 ?
C20B C19B H19B 107.4 ?
C19B C20B H20D 109.5 ?
C19B C20B H20E 109.5 ?
H20D C20B H20E 109.5 ?
C19B C20B H20F 109.5 ?
H20D C20B H20F 109.5 ?
H20E C20B H20F 109.5 ?
C19B C21B H21D 109.5 ?
C19B C21B H21E 109.5 ?
H21D C21B H21E 109.5 ?
C19B C21B H21F 109.5 ?
H21D C21B H21F 109.5 ?
H21E C21B H21F 109.5 ?
C8B C22B C23B 112.42(15) ?
C8B C22B H22C 109.1 ?
C23B C22B H22C 109.1 ?
C8B C22B H22D 109.1 ?
C23B C22B H22D 109.1 ?
H22C C22B H22D 107.9 ?
C24B C23B C22B 126.39(17) n
C24B C23B H23B 116.8 ?
C22B C23B H23B 116.8 ?
C23B C24B C26B 123.02(17) ?
C23B C24B C25B 121.27(17) ?
C26B C24B C25B 115.67(16) ?
C24B C25B H25D 109.5 ?
C24B C25B H25E 109.5 ?
H25D C25B H25E 109.5 ?
C24B C25B H25F 109.5 ?
H25D C25B H25F 109.5 ?
H25E C25B H25F 109.5 ?
C24B C26B H26D 109.5 ?
C24B C26B H26E 109.5 ?
H26D C26B H26E 109.5 ?
C24B C26B H26F 109.5 ?
H26D C26B H26F 109.5 ?
H26E C26B H26F 109.5 ?
Cl2 C27 Cl1 113.18(13) ?
Cl2 C27 H27A 108.9 ?
Cl1 C27 H27A 108.9 ?
Cl2 C27 H27B 108.9 ?
Cl1 C27 H27B 108.9 ?
H27A C27 H27B 107.8 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cl1 C27 1.755(2) n
Cl2 C27 1.737(3) n
O1A C1A 1.369(2) ?
O1A C9A 1.376(2) ?
O2A C3A 1.351(2) ?
O2A C16A 1.435(2) ?
O3A C5A 1.3637(19) ?
O3A H3AA 0.8200 ?
O4A C7A 1.2675(19) n
O5A C11A 1.3666(19) ?
O5A H5AA 0.8200 ?
O6A C13A 1.3634(19) ?
O6A H6AA 0.8200 ?
C1A C2A 1.383(2) ?
C1A C6A 1.389(2) ?
C2A C3A 1.394(2) ?
C2A H2AA 0.9300 ?
C3A C4A 1.424(2) ?
C4A C5A 1.392(2) ?
C4A C17A 1.469(2) ?
C5A C6A 1.416(2) ?
C6A C7A 1.440(2) ?
C7A C8A 1.445(2) ?
C8A C9A 1.362(2) ?
C8A C22A 1.503(2) ?
C9A C10A 1.472(2) ?
C10A C15A 1.402(2) ?
C10A C11A 1.403(2) ?
C11A C12A 1.389(2) ?
C12A C13A 1.387(2) ?
C12A H12A 0.9300 ?
C13A C14A 1.392(2) ?
C14A C15A 1.380(2) ?
C14A H14A 0.9300 ?
C15A H15A 0.9300 ?
C16A H16A 0.9600 ?
C16A H16B 0.9600 ?
C16A H16C 0.9600 ?
C17A C18A 1.332(2) n
C17A H17A 0.9300 ?
C18A C19A 1.503(2) ?
C18A H18A 0.9300 ?
C19A C21A 1.511(2) ?
C19A C20A 1.531(2) ?
C19A H19A 0.9800 ?
C20A H20A 0.9600 ?
C20A H20B 0.9600 ?
C20A H20C 0.9600 ?
C21A H21A 0.9600 ?
C21A H21B 0.9600 ?
C21A H21C 0.9600 ?
C22A C23A 1.511(2) ?
C22A H22A 0.9700 ?
C22A H22B 0.9700 ?
C23A C24A 1.330(2) n
C23A H23A 0.9300 ?
C24A C26A 1.492(3) ?
C24A C25A 1.500(3) ?
C25A H25A 0.9600 ?
C25A H25B 0.9600 ?
C25A H25C 0.9600 ?
C26A H26A 0.9600 ?
C26A H26B 0.9600 ?
C26A H26C 0.9600 ?
O1B C1B 1.3688(19) ?
O1B C9B 1.371(2) ?
O2B C3B 1.359(2) ?
O2B C16B 1.433(2) ?
O3B C5B 1.3511(19) ?
O3B H3BA 0.8200 ?
O4B C7B 1.263(2) n
O5B C11B 1.364(2) ?
O5B H5BA 0.8200 ?
O6B C13B 1.360(2) ?
O6B H6BA 0.8200 ?
C1B C2B 1.378(2) ?
C1B C6B 1.390(2) ?
C2B C3B 1.388(2) ?
C2B H2BA 0.9300 ?
C3B C4B 1.419(2) ?
C4B C5B 1.395(2) ?
C4B C17B 1.470(2) ?
C5B C6B 1.426(2) ?
C6B C7B 1.437(2) ?
C7B C8B 1.451(2) ?
C8B C9B 1.359(2) ?
C8B C22B 1.505(2) ?
C9B C10B 1.469(2) ?
C10B C15B 1.403(2) ?
C10B C11B 1.406(2) ?
C11B C12B 1.386(2) ?
C12B C13B 1.389(2) ?
C12B H12B 0.9300 ?
C13B C14B 1.393(2) ?
C14B C15B 1.375(2) ?
C14B H14B 0.9300 ?
C15B H15B 0.9300 ?
C16B H16D 0.9600 ?
C16B H16E 0.9600 ?
C16B H16F 0.9600 ?
C17B C18B 1.324(2) n
C17B H17B 0.9300 ?
C18B C19B 1.507(2) ?
C18B H18B 0.9300 ?
C19B C21B 1.522(3) ?
C19B C20B 1.531(3) ?
C19B H19B 0.9800 ?
C20B H20D 0.9600 ?
C20B H20E 0.9600 ?
C20B H20F 0.9600 ?
C21B H21D 0.9600 ?
C21B H21E 0.9600 ?
C21B H21F 0.9600 ?
C22B C23B 1.514(2) ?
C22B H22C 0.9700 ?
C22B H22D 0.9700 ?
C23B C24B 1.327(2) n
C23B H23B 0.9300 ?
C24B C26B 1.502(3) ?
C24B C25B 1.503(2) ?
C25B H25D 0.9600 ?
C25B H25E 0.9600 ?
C25B H25F 0.9600 ?
C26B H26D 0.9600 ?
C26B H26E 0.9600 ?
C26B H26F 0.9600 ?
C27 H27A 0.9700 ?
C27 H27B 0.9700 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O3A H3AA O4A 1_555 0.82 1.8006 2.5440(17) 150 y
O5A H5AA O1A 1_555 0.82 2.5867 2.8988(17) 104 y
O5A H5AA O3A 2_665 0.82 2.0209 2.7958(16) 158 y
O6A H6AA O4B 2_666 0.82 1.9023 2.6499(17) 151 y
O3B H3BA O4B 1_555 0.82 1.8350 2.5733(18) 149 y
O5B H5BA O1B 1_555 0.82 2.3200 2.8865(18) 127 y
O5B H5BA O6A 1_545 0.82 2.1292 2.7810(17) 136 y
O6B H6BA O4A 2_665 0.82 1.9838 2.7520(17) 156 y
C17A H17A O3A 1_555 0.93 2.3817 2.764(2) 104 y
C17B H17B O2B 1_555 0.93 2.2819 2.686(2) 106 y
C18A H18A O2A 1_555 0.93 2.1994 2.824(2) 124 y
C18B H18B O3B 1_555 0.93 2.2494 2.892(2) 126 y
C23B H23B O2B 2_756 0.93 2.4719 3.381(2) 166 y
C25A H25C O5B 2_665 0.96 2.5371 3.353(2) 143 y
C16B H16F Cg3 1_545 0.96 2.7640 3.709(2) 168 y
C19A H19A Cg1 2_765 0.98 2.7601 3.4928(18) 132 y
C21A H21B Cg3 2_665 0.96 2.9981 3.9497(19) 172 y
C21B H21D Cg4 2_656 0.96 3.0801 3.717(3) 125 y
C22B H22C Cg2 2_656 0.97 3.1092 3.9588(19) 147 y
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_publ_flag
C9A O1A C1A C2A 176.31(14) ?
C9A O1A C1A C6A -2.5(2) ?
O1A C1A C2A C3A 179.91(14) ?
C6A C1A C2A C3A -1.3(2) ?
C16A O2A C3A C2A -13.6(2) n
C16A O2A C3A C4A 166.67(15) ?
C1A C2A C3A O2A 178.43(15) ?
C1A C2A C3A C4A -1.9(2) ?
O2A C3A C4A C5A -177.44(14) ?
C2A C3A C4A C5A 2.9(2) ?
O2A C3A C4A C17A 0.5(2) ?
C2A C3A C4A C17A -179.23(15) ?
C3A C4A C5A O3A 179.76(13) ?
C17A C4A C5A O3A 1.7(2) ?
C3A C4A C5A C6A -0.7(2) ?
C17A C4A C5A C6A -178.81(14) ?
O1A C1A C6A C5A -178.00(13) ?
C2A C1A C6A C5A 3.3(2) ?
O1A C1A C6A C7A 2.9(2) ?
C2A C1A C6A C7A -175.78(15) ?
O3A C5A C6A C1A 177.31(14) ?
C4A C5A C6A C1A -2.2(2) ?
O3A C5A C6A C7A -3.7(2) ?
C4A C5A C6A C7A 176.85(15) ?
C1A C6A C7A O4A 177.88(15) ?
C5A C6A C7A O4A -1.1(2) ?
C1A C6A C7A C8A -1.8(2) ?
C5A C6A C7A C8A 179.18(14) ?
O4A C7A C8A C9A -179.41(15) ?
C6A C7A C8A C9A 0.3(2) ?
O4A C7A C8A C22A -1.9(2) ?
C6A C7A C8A C22A 177.77(14) ?
C7A C8A C9A O1A 0.2(2) ?
C22A C8A C9A O1A -177.15(14) ?
C7A C8A C9A C10A 176.90(15) ?
C22A C8A C9A C10A -0.4(3) ?
C1A O1A C9A C8A 0.9(2) ?
C1A O1A C9A C10A -176.35(13) ?
C8A C9A C10A C15A -51.7(2) ?
O1A C9A C10A C15A 125.35(16) ?
C8A C9A C10A C11A 132.19(18) ?
O1A C9A C10A C11A -50.8(2) ?
C15A C10A C11A O5A 176.73(16) ?
C9A C10A C11A O5A -7.1(3) ?
C15A C10A C11A C12A -1.3(2) ?
C9A C10A C11A C12A 174.87(15) ?
O5A C11A C12A C13A -176.42(15) ?
C10A C11A C12A C13A 1.8(3) ?
C11A C12A C13A O6A 178.79(15) ?
C11A C12A C13A C14A -1.3(3) ?
O6A C13A C14A C15A -179.69(15) ?
C12A C13A C14A C15A 0.4(3) ?
C13A C14A C15A C10A 0.1(3) ?
C11A C10A C15A C14A 0.4(3) ?
C9A C10A C15A C14A -175.88(16) ?
C5A C4A C17A C18A -171.25(17) n
C3A C4A C17A C18A 10.9(3) ?
C4A C17A C18A C19A -179.44(16) ?
C17A C18A C19A C21A -4.6(3) ?
C17A C18A C19A C20A -130.56(19) ?
C9A C8A C22A C23A 98.86(19) ?
C7A C8A C22A C23A -78.52(18) n
C8A C22A C23A C24A -165.11(17) ?
C22A C23A C24A C26A -4.3(3) ?
C22A C23A C24A C25A 177.48(16) ?
C9B O1B C1B C2B 175.74(15) ?
C9B O1B C1B C6B -3.6(2) ?
O1B C1B C2B C3B -176.38(15) ?
C6B C1B C2B C3B 3.0(3) ?
C16B O2B C3B C2B 3.7(2) n
C16B O2B C3B C4B -177.15(15) ?
C1B C2B C3B O2B 176.91(16) ?
C1B C2B C3B C4B -2.1(3) ?
O2B C3B C4B C5B -179.77(14) ?
C2B C3B C4B C5B -0.7(3) ?
O2B C3B C4B C17B -2.6(2) ?
C2B C3B C4B C17B 176.52(16) ?
C3B C4B C5B O3B -179.14(15) ?
C17B C4B C5B O3B 3.9(3) ?
C3B C4B C5B C6B 2.7(2) ?
C17B C4B C5B C6B -174.23(16) ?
O1B C1B C6B C5B 178.32(14) ?
C2B C1B C6B C5B -1.0(3) ?
O1B C1B C6B C7B 0.4(2) ?
C2B C1B C6B C7B -178.90(15) ?
O3B C5B C6B C1B 179.89(15) ?
C4B C5B C6B C1B -2.0(2) ?
O3B C5B C6B C7B -2.3(2) ?
C4B C5B C6B C7B 175.83(16) ?
C1B C6B C7B O4B -177.61(16) ?
C5B C6B C7B O4B 4.6(3) ?
C1B C6B C7B C8B 3.8(2) ?
C5B C6B C7B C8B -173.95(15) ?
O4B C7B C8B C9B 176.38(16) ?
C6B C7B C8B C9B -5.1(2) ?
O4B C7B C8B C22B -3.5(2) ?
C6B C7B C8B C22B 175.07(14) ?
C7B C8B C9B O1B 2.1(2) ?
C22B C8B C9B O1B -178.06(15) ?
C7B C8B C9B C10B -177.18(16) ?
C22B C8B C9B C10B 2.7(3) ?
C1B O1B C9B C8B 2.4(2) ?
C1B O1B C9B C10B -178.27(13) ?
C8B C9B C10B C15B 49.6(3) ?
O1B C9B C10B C15B -129.71(17) ?
C8B C9B C10B C11B -132.1(2) ?
O1B C9B C10B C11B 48.5(2) ?
C15B C10B C11B O5B -177.56(17) ?
C9B C10B C11B O5B 4.2(3) ?
C15B C10B C11B C12B 0.2(3) ?
C9B C10B C11B C12B -178.12(17) ?
O5B C11B C12B C13B 178.27(17) ?
C10B C11B C12B C13B 0.4(3) ?
C11B C12B C13B O6B 179.59(17) ?
C11B C12B C13B C14B -0.3(3) ?
O6B C13B C14B C15B 179.86(16) ?
C12B C13B C14B C15B -0.2(3) ?
C13B C14B C15B C10B 0.8(3) ?
C11B C10B C15B C14B -0.7(3) ?
C9B C10B C15B C14B 177.61(17) ?
C5B C4B C17B C18B 4.8(3) n
C3B C4B C17B C18B -172.17(19) ?
C4B C17B C18B C19B 175.46(18) ?
C17B C18B C19B C21B -132.2(2) ?
C17B C18B C19B C20B -7.3(3) ?
C9B C8B C22B C23B -100.35(19) ?
C7B C8B C22B C23B 79.52(19) n
C8B C22B C23B C24B 172.49(16) ?
C22B C23B C24B C26B 0.7(3) ?
C22B C23B C24B C25B 178.12(16) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 26231226
