#------------------------------------------------------------------------------
#$Date: 2017-10-13 02:32:00 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201954 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/50/82/1508231.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_1508231
loop_
_publ_author_name
'Hui Zhou'
'Thierry Maris'
'James D. Wuest'
_publ_section_title
;
 Using Systematic Comparisons of 2D and 3D Structures To Reveal Principles
 of Molecular Organization. Tetraesters of Linear Bisisophthalic Acids
;
_journal_name_full               'J. Phys. Chem. C'
_journal_page_first              13052
_journal_page_last               13062
_journal_paper_doi               10.1021/jp300029z
_journal_volume                  116
_journal_year                    2012
_chemical_absolute_configuration rmad
_chemical_compound_source        'Synthesized by the authors. See text'
_chemical_formula_moiety         'C40 H34 O8, C H Cl3'
_chemical_formula_sum            'C41 H35 Cl3 O8'
_chemical_formula_weight         762.04
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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
_cell_angle_beta                 95.8960(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.2725(2)
_cell_length_b                   15.2009(3)
_cell_length_c                   23.7310(4)
_cell_measurement_reflns_used    54204
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      67.67
_cell_measurement_theta_min      3.75
_cell_volume                     3686.02(12)
_computing_cell_refinement       'APEX II (Bruker, 2006)'
_computing_data_collection       'APEX II (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'UdMX (local program)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.5
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker Microstar'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  'Helios optics'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.047
_diffrn_reflns_av_sigmaI/netI    0.0331
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            58949
_diffrn_reflns_theta_full        68.10
_diffrn_reflns_theta_max         68.10
_diffrn_reflns_theta_min         1.87
_diffrn_standards_decay_%        0.00
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    2.698
_exptl_absorpt_correction_T_max  0.5800
_exptl_absorpt_correction_T_min  0.4800
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick,1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.386
_refine_diff_density_min         -0.249
_refine_diff_density_rms         0.043
_refine_ls_abs_structure_details 'Flack H D (1983), 5713 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.069(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     945
_refine_ls_number_reflns         12722
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0282
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0527P)²+0.4236P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0761
_refine_ls_wR_factor_ref         0.0763
_reflns_number_gt                12610
_reflns_number_total             12722
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            deposit.cif
_cod_data_source_block           jw1255
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to the
built-in table from CIF Core dictionary named 'cif_core.dic' version
2.4.1 from 2010-06-29 (108 times).

'_geom_angle_publ_flag' value 'Y'
changed to 'y' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (142
times).

'_geom_torsion_publ_flag' value 'Y' changed to 'y' according
to the built-in table from CIF Core dictionary named 'cif_core.dic'
version 2.4.1 from 2010-06-29 (152 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P21
_cod_database_code               1508231
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, 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
O1 O -0.39857(12) 0.05414(8) 0.44875(6) 0.0331(3) Uani 1 1 d .
O2 O -0.57976(11) 0.11652(7) 0.47686(4) 0.0245(2) Uani 1 1 d .
O3 O -0.58403(12) 0.49599(8) 0.37251(5) 0.0278(3) Uani 1 1 d .
O4 O -0.71603(12) 0.40697(7) 0.41669(5) 0.0242(2) Uani 1 1 d .
O5 O 1.22868(13) 0.59939(9) 0.15297(5) 0.0334(3) Uani 1 1 d .
O6 O 1.38500(11) 0.53932(7) 0.10603(5) 0.0247(2) Uani 1 1 d .
O7 O 1.29196(13) 0.25382(8) 0.00100(6) 0.0338(3) Uani 1 1 d .
O8 O 1.11687(12) 0.18020(8) 0.02545(5) 0.0267(2) Uani 1 1 d .
O9 O -0.09413(12) -0.15863(7) 0.34733(5) 0.0260(2) Uani 1 1 d .
O10 O -0.22119(12) -0.10410(7) 0.41058(5) 0.0235(2) Uani 1 1 d .
O11 O 0.06830(13) 0.24098(8) 0.49789(5) 0.0324(3) Uani 1 1 d .
O12 O -0.12391(12) 0.17271(8) 0.50412(5) 0.0269(2) Uani 1 1 d .
O13 O 1.70871(14) -0.18518(8) 0.16024(6) 0.0355(3) Uani 1 1 d .
O14 O 1.85729(12) -0.13074(8) 0.10633(5) 0.0255(2) Uani 1 1 d .
O15 O 1.77671(13) 0.14686(9) -0.00124(6) 0.0397(3) Uani 1 1 d .
O16 O 1.61258(13) 0.22962(8) 0.02399(5) 0.0334(3) Uani 1 1 d .
C1 C 0.25888(16) 0.34058(11) 0.24323(6) 0.0205(3) Uani 1 1 d .
C2 C 0.20996(17) 0.25640(11) 0.25269(7) 0.0233(3) Uani 1 1 d .
H2 H 0.2572 0.2062 0.2424 0.028 Uiso 1 1 calc R
C3 C 0.09429(17) 0.24523(11) 0.27671(7) 0.0248(3) Uani 1 1 d .
H3 H 0.0634 0.1876 0.2832 0.030 Uiso 1 1 calc R
C4 C 0.02259(17) 0.31786(11) 0.29156(6) 0.0236(3) Uani 1 1 d .
C5 C 0.06963(17) 0.40254(11) 0.28161(7) 0.0245(3) Uani 1 1 d .
H5 H 0.0208 0.4526 0.2908 0.029 Uiso 1 1 calc R
C6 C 0.18671(16) 0.41350(11) 0.25843(6) 0.0225(3) Uani 1 1 d .
H6 H 0.2186 0.4711 0.2527 0.027 Uiso 1 1 calc R
C7 C -0.09663(17) 0.30755(11) 0.31710(7) 0.0251(3) Uani 1 1 d .
C8 C -0.19478(17) 0.29966(11) 0.34010(6) 0.0243(3) Uani 1 1 d .
C9 C -0.31252(16) 0.28974(11) 0.36734(6) 0.0225(3) Uani 1 1 d .
C10 C -0.33858(16) 0.21081(11) 0.39397(6) 0.0223(3) Uani 1 1 d .
H10 H -0.2784 0.1634 0.3939 0.027 Uiso 1 1 calc R
C11 C -0.45240(16) 0.20111(10) 0.42071(6) 0.0210(3) Uani 1 1 d .
C12 C -0.54277(15) 0.26969(11) 0.41989(6) 0.0210(3) Uani 1 1 d .
H12 H -0.6212 0.2627 0.4374 0.025 Uiso 1 1 calc R
C13 C -0.51701(16) 0.34845(11) 0.39316(6) 0.0209(3) Uani 1 1 d .
C14 C -0.40172(16) 0.35904(11) 0.36759(6) 0.0220(3) Uani 1 1 d .
H14 H -0.3838 0.4135 0.3503 0.026 Uiso 1 1 calc R
C15 C -0.47164(15) 0.11568(11) 0.44962(6) 0.0226(3) Uani 1 1 d .
C16 C -0.61405(18) 0.03431(11) 0.50258(7) 0.0297(4) Uani 1 1 d .
H16A H -0.5340 0.0031 0.5185 0.036 Uiso 1 1 calc R
H16B H -0.6623 -0.0041 0.4739 0.036 Uiso 1 1 calc R
C17 C -0.69813(19) 0.05596(13) 0.54867(8) 0.0348(4) Uani 1 1 d .
H17A H -0.6457 0.0868 0.5794 0.052 Uiso 1 1 calc R
H17B H -0.7330 0.0015 0.5633 0.052 Uiso 1 1 calc R
H17C H -0.7707 0.0937 0.5335 0.052 Uiso 1 1 calc R
C18 C -0.60828(16) 0.42522(11) 0.39236(6) 0.0220(3) Uani 1 1 d .
C19 C -0.80540(17) 0.48048(11) 0.42157(7) 0.0256(3) Uani 1 1 d .
H19A H -0.8233 0.5108 0.3847 0.031 Uiso 1 1 calc R
H19B H -0.7669 0.5234 0.4499 0.031 Uiso 1 1 calc R
C20 C -0.92968(17) 0.44248(12) 0.43987(7) 0.0285(4) Uani 1 1 d .
H20A H -0.9695 0.4029 0.4104 0.043 Uiso 1 1 calc R
H20B H -0.9908 0.4902 0.4459 0.043 Uiso 1 1 calc R
H20C H -0.9097 0.4096 0.4752 0.043 Uiso 1 1 calc R
C21 C 0.38432(16) 0.35191(11) 0.21878(6) 0.0200(3) Uani 1 1 d .
C22 C 0.46931(17) 0.42076(10) 0.23596(6) 0.0222(3) Uani 1 1 d .
H22 H 0.4439 0.4629 0.2623 0.027 Uiso 1 1 calc R
C23 C 0.58969(17) 0.42861(11) 0.21530(6) 0.0239(3) Uani 1 1 d .
H23 H 0.6469 0.4751 0.2282 0.029 Uiso 1 1 calc R
C24 C 0.62789(16) 0.36867(11) 0.17554(6) 0.0213(3) Uani 1 1 d .
C25 C 0.54178(17) 0.30100(11) 0.15667(6) 0.0241(3) Uani 1 1 d .
H25 H 0.5656 0.2606 0.1290 0.029 Uiso 1 1 calc R
C26 C 0.42232(16) 0.29265(11) 0.17810(6) 0.0227(3) Uani 1 1 d .
H26 H 0.3651 0.2462 0.1651 0.027 Uiso 1 1 calc R
C27 C 0.75245(17) 0.37510(11) 0.15427(7) 0.0234(3) Uani 1 1 d .
C28 C 0.85744(16) 0.37946(10) 0.13575(6) 0.0218(3) Uani 1 1 d .
C29 C 0.98210(16) 0.38516(11) 0.11382(6) 0.0210(3) Uani 1 1 d .
C30 C 1.06358(16) 0.45712(10) 0.12715(6) 0.0217(3) Uani 1 1 d .
H30 H 1.0361 0.5025 0.1508 0.026 Uiso 1 1 calc R
C31 C 1.18509(16) 0.46323(10) 0.10611(6) 0.0209(3) Uani 1 1 d .
C32 C 1.22647(16) 0.39685(11) 0.07184(6) 0.0211(3) Uani 1 1 d .
H32 H 1.3091 0.4008 0.0573 0.025 Uiso 1 1 calc R
C33 C 1.14533(16) 0.32433(10) 0.05894(6) 0.0202(3) Uani 1 1 d .
C34 C 1.02382(16) 0.31875(10) 0.07928(6) 0.0212(3) Uani 1 1 d .
H34 H 0.9688 0.2696 0.0697 0.025 Uiso 1 1 calc R
C35 C 1.26637(17) 0.54127(11) 0.12405(6) 0.0229(3) Uani 1 1 d .
C36 C 1.46978(17) 0.61255(12) 0.12513(7) 0.0293(4) Uani 1 1 d .
H36A H 1.4890 0.6110 0.1669 0.035 Uiso 1 1 calc R
H36B H 1.4264 0.6691 0.1144 0.035 Uiso 1 1 calc R
C37 C 1.59398(18) 0.60386(13) 0.09752(8) 0.0329(4) Uani 1 1 d .
H37A H 1.6339 0.5465 0.1070 0.049 Uiso 1 1 calc R
H37B H 1.6548 0.6507 0.1112 0.049 Uiso 1 1 calc R
H37C H 1.5745 0.6087 0.0563 0.049 Uiso 1 1 calc R
C38 C 1.19427(16) 0.25077(10) 0.02466(6) 0.0228(3) Uani 1 1 d .
C39 C 1.15610(18) 0.10203(11) -0.00373(7) 0.0286(4) Uani 1 1 d .
H39A H 1.2482 0.0870 0.0091 0.034 Uiso 1 1 calc R
H39B H 1.1483 0.1123 -0.0451 0.034 Uiso 1 1 calc R
C40 C 1.06762(19) 0.02902(11) 0.01003(7) 0.0296(4) Uani 1 1 d .
H40A H 1.0753 0.0200 0.0511 0.044 Uiso 1 1 calc R
H40B H 1.0924 -0.0251 -0.0086 0.044 Uiso 1 1 calc R
H40C H 0.9770 0.0442 -0.0034 0.044 Uiso 1 1 calc R
C41 C 0.73151(16) 0.05167(11) 0.24465(6) 0.0211(3) Uani 1 1 d .
C42 C 0.67535(16) -0.02541(11) 0.26415(6) 0.0230(3) Uani 1 1 d .
H42 H 0.7179 -0.0803 0.2603 0.028 Uiso 1 1 calc R
C43 C 0.55887(17) -0.02277(11) 0.28896(6) 0.0241(3) Uani 1 1 d .
H43 H 0.5229 -0.0757 0.3019 0.029 Uiso 1 1 calc R
C44 C 0.49364(16) 0.05722(11) 0.29515(6) 0.0228(3) Uani 1 1 d .
C45 C 0.54802(16) 0.13380(11) 0.27518(6) 0.0242(3) Uani 1 1 d .
H45 H 0.5046 0.1885 0.2784 0.029 Uiso 1 1 calc R
C46 C 0.66529(16) 0.13091(11) 0.25055(6) 0.0225(3) Uani 1 1 d .
H46 H 0.7010 0.1839 0.2375 0.027 Uiso 1 1 calc R
C47 C 0.37513(17) 0.05978(11) 0.32251(7) 0.0247(3) Uani 1 1 d .
C48 C 0.27745(16) 0.06151(11) 0.34658(7) 0.0238(3) Uani 1 1 d .
C49 C 0.16006(16) 0.05786(11) 0.37456(6) 0.0226(3) Uani 1 1 d .
C50 C 0.07837(16) -0.01535(11) 0.36609(6) 0.0208(3) Uani 1 1 d .
H50 H 0.1015 -0.0616 0.3421 0.025 Uiso 1 1 calc R
C51 C -0.03661(16) -0.02153(10) 0.39228(6) 0.0201(3) Uani 1 1 d .
C52 C -0.06971(16) 0.04432(10) 0.42906(6) 0.0201(3) Uani 1 1 d .
H52 H -0.1476 0.0401 0.4473 0.024 Uiso 1 1 calc R
C53 C 0.01322(16) 0.11659(11) 0.43873(6) 0.0221(3) Uani 1 1 d .
C54 C 0.12593(16) 0.12410(11) 0.41131(6) 0.0228(3) Uani 1 1 d .
H54 H 0.1802 0.1745 0.4175 0.027 Uiso 1 1 calc R
C55 C -0.11868(16) -0.10177(10) 0.38079(6) 0.0206(3) Uani 1 1 d .
C56 C -0.30480(17) -0.18135(11) 0.40201(7) 0.0270(4) Uani 1 1 d .
H56A H -0.2584 -0.2342 0.4181 0.032 Uiso 1 1 calc R
H56B H -0.3293 -0.1913 0.3611 0.032 Uiso 1 1 calc R
C57 C -0.4251(2) -0.16409(14) 0.43165(8) 0.0374(4) Uani 1 1 d .
H57A H -0.3992 -0.1512 0.4717 0.056 Uiso 1 1 calc R
H57B H -0.4817 -0.2161 0.4286 0.056 Uiso 1 1 calc R
H57C H -0.4727 -0.1137 0.4140 0.056 Uiso 1 1 calc R
C58 C -0.00914(17) 0.18455(11) 0.48258(6) 0.0233(3) Uani 1 1 d .
C59 C -0.15048(19) 0.23055(12) 0.55078(7) 0.0315(4) Uani 1 1 d .
H59A H -0.0681 0.2415 0.5753 0.038 Uiso 1 1 calc R
H59B H -0.2124 0.2012 0.5740 0.038 Uiso 1 1 calc R
C60 C -0.2076(2) 0.31683(12) 0.52937(8) 0.0357(4) Uani 1 1 d .
H60A H -0.1433 0.3484 0.5092 0.054 Uiso 1 1 calc R
H60B H -0.2299 0.3524 0.5614 0.054 Uiso 1 1 calc R
H60C H -0.2867 0.3059 0.5036 0.054 Uiso 1 1 calc R
C61 C 0.85807(16) 0.04915(11) 0.21947(6) 0.0202(3) Uani 1 1 d .
C62 C 0.94953(17) -0.01754(11) 0.23369(6) 0.0231(3) Uani 1 1 d .
H62 H 0.9280 -0.0633 0.2583 0.028 Uiso 1 1 calc R
C63 C 1.06986(17) -0.01856(11) 0.21291(6) 0.0235(3) Uani 1 1 d .
H63 H 1.1302 -0.0642 0.2240 0.028 Uiso 1 1 calc R
C64 C 1.10430(16) 0.04693(11) 0.17567(6) 0.0209(3) Uani 1 1 d .
C65 C 1.01279(17) 0.11277(11) 0.16007(6) 0.0242(3) Uani 1 1 d .
H65 H 1.0334 0.1573 0.1343 0.029 Uiso 1 1 calc R
C66 C 0.89269(16) 0.11409(11) 0.18156(6) 0.0238(3) Uani 1 1 d .
H66 H 0.8324 0.1598 0.1705 0.029 Uiso 1 1 calc R
C67 C 1.23024(16) 0.04491(11) 0.15443(6) 0.0222(3) Uani 1 1 d .
C68 C 1.33572(17) 0.03960(11) 0.13718(7) 0.0233(3) Uani 1 1 d .
C69 C 1.46136(16) 0.03139(10) 0.11595(6) 0.0212(3) Uani 1 1 d .
C70 C 1.54053(17) -0.04237(11) 0.13029(6) 0.0225(3) Uani 1 1 d .
H70 H 1.5112 -0.0864 0.1544 0.027 Uiso 1 1 calc R
C71 C 1.66091(16) -0.05126(11) 0.10949(6) 0.0216(3) Uani 1 1 d .
C72 C 1.70538(16) 0.01237(11) 0.07364(6) 0.0215(3) Uani 1 1 d .
H72 H 1.7873 0.0055 0.0589 0.026 Uiso 1 1 calc R
C73 C 1.62807(16) 0.08605(10) 0.05976(6) 0.0213(3) Uani 1 1 d .
C74 C 1.50675(16) 0.09563(10) 0.08042(6) 0.0208(3) Uani 1 1 d .
H74 H 1.4546 0.1459 0.0704 0.025 Uiso 1 1 calc R
C75 C 1.74226(17) -0.12981(11) 0.12810(7) 0.0248(3) Uani 1 1 d .
C76 C 1.94228(18) -0.20427(12) 0.12446(7) 0.0282(4) Uani 1 1 d .
H76A H 1.8986 -0.2607 0.1135 0.034 Uiso 1 1 calc R
H76B H 1.9627 -0.2035 0.1661 0.034 Uiso 1 1 calc R
C77 C 2.06580(18) -0.19490(13) 0.09607(8) 0.0330(4) Uani 1 1 d .
H77A H 2.0445 -0.1959 0.0549 0.049 Uiso 1 1 calc R
H77B H 2.1251 -0.2437 0.1075 0.049 Uiso 1 1 calc R
H77C H 2.1084 -0.1390 0.1073 0.049 Uiso 1 1 calc R
C78 C 1.68154(16) 0.15527(11) 0.02360(7) 0.0243(3) Uani 1 1 d .
C79 C 1.6603(2) 0.30384(13) -0.00644(9) 0.0405(5) Uani 1 1 d .
H79A H 1.6479 0.2926 -0.0477 0.049 Uiso 1 1 calc R
H79B H 1.7548 0.3128 0.0049 0.049 Uiso 1 1 calc R
C80 C 1.5862(2) 0.38252(13) 0.00727(8) 0.0376(4) Uani 1 1 d .
H80A H 1.4926 0.3724 -0.0030 0.056 Uiso 1 1 calc R
H80B H 1.6148 0.4330 -0.0140 0.056 Uiso 1 1 calc R
H80C H 1.6020 0.3946 0.0480 0.056 Uiso 1 1 calc R
C81 C 0.24730(17) 0.71928(11) 0.25549(7) 0.0271(3) Uani 1 1 d .
H81 H 0.2033 0.6867 0.2222 0.033 Uiso 1 1 calc R
C82 C 0.82688(19) 0.65998(12) 0.28395(8) 0.0328(4) Uani 1 1 d .
H82 H 0.8555 0.7229 0.2860 0.039 Uiso 1 1 calc R
Cl1 Cl 0.35732(5) 0.79565(3) 0.23081(2) 0.04116(11) Uani 1 1 d .
Cl2 Cl 0.32825(4) 0.64298(3) 0.302022(18) 0.03433(10) Uani 1 1 d .
Cl3 Cl 0.12595(4) 0.77429(3) 0.289964(16) 0.02918(9) Uani 1 1 d .
Cl4 Cl 0.89883(5) 0.60446(3) 0.344478(18) 0.04045(11) Uani 1 1 d .
Cl5 Cl 0.87942(5) 0.61206(3) 0.222345(18) 0.03998(11) Uani 1 1 d .
Cl6 Cl 0.65551(5) 0.65623(4) 0.28138(3) 0.05125(14) Uani 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 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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
C15 O2 C16 116.34(12) y
C18 O4 C19 115.70(12) y
C35 O6 C36 114.86(13) y
C38 O8 C39 117.07(12) y
C55 O10 C56 115.83(12) y
C58 O12 C59 116.54(13) y
C75 O14 C76 114.89(12) y
C78 O16 C79 116.63(13) y
C6 C1 C2 118.24(14) y
C6 C1 C21 121.00(14) y
C2 C1 C21 120.75(14) y
C3 C2 C1 121.11(14) y
C3 C2 H2 119.4 ?
C1 C2 H2 119.4 ?
C2 C3 C4 120.48(15) y
C2 C3 H3 119.8 ?
C4 C3 H3 119.8 ?
C3 C4 C5 118.97(15) y
C3 C4 C7 121.25(15) y
C5 C4 C7 119.77(15) y
C6 C5 C4 120.39(15) y
C6 C5 H5 119.8 ?
C4 C5 H5 119.8 ?
C5 C6 C1 120.79(15) y
C5 C6 H6 119.6 ?
C1 C6 H6 119.6 ?
C8 C7 C4 178.01(17) y
C7 C8 C9 179.59(19) y
C10 C9 C14 119.36(14) y
C10 C9 C8 120.25(15) y
C14 C9 C8 120.39(15) y
C11 C10 C9 120.41(14) y
C11 C10 H10 119.8 ?
C9 C10 H10 119.8 ?
C10 C11 C12 120.17(14) y
C10 C11 C15 117.29(14) y
C12 C11 C15 122.54(14) y
C13 C12 C11 119.44(14) y
C13 C12 H12 120.3 ?
C11 C12 H12 120.3 ?
C12 C13 C14 120.46(14) y
C12 C13 C18 121.88(14) y
C14 C13 C18 117.62(14) y
C13 C14 C9 120.12(14) y
C13 C14 H14 119.9 ?
C9 C14 H14 119.9 ?
O1 C15 O2 124.44(15) y
O1 C15 C11 123.91(14) y
O2 C15 C11 111.65(13) y
O2 C16 C17 107.53(14) y
O2 C16 H16A 110.2 ?
C17 C16 H16A 110.2 ?
O2 C16 H16B 110.2 ?
C17 C16 H16B 110.2 ?
H16A C16 H16B 108.5 ?
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 ?
O3 C18 O4 124.64(15) y
O3 C18 C13 122.99(15) y
O4 C18 C13 112.35(13) y
O4 C19 C20 106.76(13) y
O4 C19 H19A 110.4 ?
C20 C19 H19A 110.4 ?
O4 C19 H19B 110.4 ?
C20 C19 H19B 110.4 ?
H19A C19 H19B 108.6 ?
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 ?
C22 C21 C26 118.14(14) y
C22 C21 C1 121.15(14) y
C26 C21 C1 120.70(14) y
C23 C22 C21 121.11(14) y
C23 C22 H22 119.4 ?
C21 C22 H22 119.4 ?
C22 C23 C24 120.48(15) y
C22 C23 H23 119.8 ?
C24 C23 H23 119.8 ?
C23 C24 C25 118.91(14) y
C23 C24 C27 121.26(15) y
C25 C24 C27 119.83(14) y
C26 C25 C24 120.37(14) y
C26 C25 H25 119.8 ?
C24 C25 H25 119.8 ?
C25 C26 C21 120.94(15) y
C25 C26 H26 119.5 ?
C21 C26 H26 119.5 ?
C28 C27 C24 179.02(18) y
C27 C28 C29 179.68(18) y
C30 C29 C34 119.18(15) y
C30 C29 C28 120.20(14) y
C34 C29 C28 120.62(15) y
C29 C30 C31 120.65(14) y
C29 C30 H30 119.7 ?
C31 C30 H30 119.7 ?
C32 C31 C30 120.01(14) y
C32 C31 C35 123.37(14) y
C30 C31 C35 116.58(14) y
C31 C32 C33 119.32(14) y
C31 C32 H32 120.3 ?
C33 C32 H32 120.3 ?
C34 C33 C32 120.69(14) y
C34 C33 C38 120.48(14) y
C32 C33 C38 118.79(14) y
C33 C34 C29 120.14(15) y
C33 C34 H34 119.9 ?
C29 C34 H34 119.9 ?
O5 C35 O6 123.79(15) y
O5 C35 C31 122.90(15) y
O6 C35 C31 113.29(13) y
O6 C36 C37 107.77(14) y
O6 C36 H36A 110.2 ?
C37 C36 H36A 110.2 ?
O6 C36 H36B 110.2 ?
C37 C36 H36B 110.2 ?
H36A C36 H36B 108.5 ?
C36 C37 H37A 109.5 ?
C36 C37 H37B 109.5 ?
H37A C37 H37B 109.5 ?
C36 C37 H37C 109.5 ?
H37A C37 H37C 109.5 ?
H37B C37 H37C 109.5 ?
O7 C38 O8 124.40(14) y
O7 C38 C33 124.61(15) y
O8 C38 C33 110.96(13) y
O8 C39 C40 107.41(13) y
O8 C39 H39A 110.2 ?
C40 C39 H39A 110.2 ?
O8 C39 H39B 110.2 ?
C40 C39 H39B 110.2 ?
H39A C39 H39B 108.5 ?
C39 C40 H40A 109.5 ?
C39 C40 H40B 109.5 ?
H40A C40 H40B 109.5 ?
C39 C40 H40C 109.5 ?
H40A C40 H40C 109.5 ?
H40B C40 H40C 109.5 ?
C46 C41 C42 117.72(14) y
C46 C41 C61 121.17(14) y
C42 C41 C61 121.10(14) y
C43 C42 C41 121.11(15) y
C43 C42 H42 119.4 ?
C41 C42 H42 119.4 ?
C42 C43 C44 120.76(15) y
C42 C43 H43 119.6 ?
C44 C43 H43 119.6 ?
C45 C44 C43 118.38(14) y
C45 C44 C47 121.19(15) y
C43 C44 C47 120.42(15) y
C46 C45 C44 120.67(15) y
C46 C45 H45 119.7 ?
C44 C45 H45 119.7 ?
C45 C46 C41 121.35(14) y
C45 C46 H46 119.3 ?
C41 C46 H46 119.3 ?
C48 C47 C44 178.52(17) y
C47 C48 C49 176.47(17) y
C50 C49 C54 118.53(14) y
C50 C49 C48 119.02(14) y
C54 C49 C48 122.42(15) y
C51 C50 C49 120.95(14) y
C51 C50 H50 119.5 ?
C49 C50 H50 119.5 ?
C52 C51 C50 120.25(15) y
C52 C51 C55 122.16(14) y
C50 C51 C55 117.56(13) y
C51 C52 C53 119.00(14) y
C51 C52 H52 120.5 ?
C53 C52 H52 120.5 ?
C54 C53 C52 120.78(14) y
C54 C53 C58 117.54(14) y
C52 C53 C58 121.46(14) y
C53 C54 C49 120.44(14) y
C53 C54 H54 119.8 ?
C49 C54 H54 119.8 ?
O9 C55 O10 123.86(14) y
O9 C55 C51 123.27(14) y
O10 C55 C51 112.87(13) y
O10 C56 C57 107.14(13) y
O10 C56 H56A 110.3 ?
C57 C56 H56A 110.3 ?
O10 C56 H56B 110.3 ?
C57 C56 H56B 110.3 ?
H56A C56 H56B 108.5 ?
C56 C57 H57A 109.5 ?
C56 C57 H57B 109.5 ?
H57A C57 H57B 109.5 ?
C56 C57 H57C 109.5 ?
H57A C57 H57C 109.5 ?
H57B C57 H57C 109.5 ?
O11 C58 O12 124.07(14) y
O11 C58 C53 123.91(15) y
O12 C58 C53 111.97(14) y
O12 C59 C60 111.43(14) y
O12 C59 H59A 109.3 ?
C60 C59 H59A 109.3 ?
O12 C59 H59B 109.3 ?
C60 C59 H59B 109.3 ?
H59A C59 H59B 108 ?
C59 C60 H60A 109.5 ?
C59 C60 H60B 109.5 ?
H60A C60 H60B 109.5 ?
C59 C60 H60C 109.5 ?
H60A C60 H60C 109.5 ?
H60B C60 H60C 109.5 ?
C62 C61 C66 117.08(14) y
C62 C61 C41 121.00(14) y
C66 C61 C41 121.90(14) y
C63 C62 C61 121.78(14) y
C63 C62 H62 119.1 ?
C61 C62 H62 119.1 ?
C62 C63 C64 120.81(15) y
C62 C63 H63 119.6 ?
C64 C63 H63 119.6 ?
C65 C64 C63 118.03(14) y
C65 C64 C67 121.88(14) y
C63 C64 C67 120.09(14) y
C66 C65 C64 120.95(14) y
C66 C65 H65 119.5 ?
C64 C65 H65 119.5 ?
C65 C66 C61 121.32(15) y
C65 C66 H66 119.3 ?
C61 C66 H66 119.3 ?
C68 C67 C64 177.31(17) y
C67 C68 C69 178.73(18) y
C74 C69 C70 118.78(14) y
C74 C69 C68 121.09(15) y
C70 C69 C68 120.12(14) y
C71 C70 C69 120.48(14) y
C71 C70 H70 119.8 ?
C69 C70 H70 119.8 ?
C70 C71 C72 120.66(15) y
C70 C71 C75 117.68(14) y
C72 C71 C75 121.64(15) y
C73 C72 C71 119.15(14) y
C73 C72 H72 120.4 ?
C71 C72 H72 120.4 ?
C72 C73 C74 120.65(14) y
C72 C73 C78 117.83(14) y
C74 C73 C78 121.49(14) y
C73 C74 C69 120.27(14) y
C73 C74 H74 119.9 ?
C69 C74 H74 119.9 ?
O13 C75 O14 123.81(16) y
O13 C75 C71 123.65(15) y
O14 C75 C71 112.51(13) y
O14 C76 C77 107.64(13) y
O14 C76 H76A 110.2 ?
C77 C76 H76A 110.2 ?
O14 C76 H76B 110.2 ?
C77 C76 H76B 110.2 ?
H76A C76 H76B 108.5 ?
C76 C77 H77A 109.5 ?
C76 C77 H77B 109.5 ?
H77A C77 H77B 109.5 ?
C76 C77 H77C 109.5 ?
H77A C77 H77C 109.5 ?
H77B C77 H77C 109.5 ?
O15 C78 O16 123.64(15) y
O15 C78 C73 124.91(16) y
O16 C78 C73 111.40(13) y
O16 C79 C80 108.24(14) y
O16 C79 H79A 110.1 ?
C80 C79 H79A 110.1 ?
O16 C79 H79B 110.1 ?
C80 C79 H79B 110.1 ?
H79A C79 H79B 108.4 ?
C79 C80 H80A 109.5 ?
C79 C80 H80B 109.5 ?
H80A C80 H80B 109.5 ?
C79 C80 H80C 109.5 ?
H80A C80 H80C 109.5 ?
H80B C80 H80C 109.5 ?
CL2 C81 CL1 111.51(10) y
CL2 C81 CL3 109.45(9) y
CL1 C81 CL3 110.41(9) y
CL2 C81 H81 108.5 ?
CL1 C81 H81 108.5 ?
CL3 C81 H81 108.5 ?
CL6 C82 CL4 110.36(10) y
CL6 C82 CL5 110.37(10) y
CL4 C82 CL5 109.81(10) y
CL6 C82 H82 108.8 ?
CL4 C82 H82 108.8 ?
CL5 C82 H82 108.8 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C15 1.201(2) y
O2 C15 1.3414(18) y
O2 C16 1.450(2) y
O3 C18 1.210(2) y
O4 C18 1.329(2) y
O4 C19 1.4584(19) y
O5 C35 1.207(2) y
O6 C35 1.333(2) y
O6 C36 1.457(2) y
O7 C38 1.200(2) y
O8 C38 1.336(2) y
O8 C39 1.4530(19) y
O9 C55 1.2174(19) y
O10 C55 1.3278(19) y
O10 C56 1.4567(19) y
O11 C58 1.201(2) y
O12 C58 1.344(2) y
O12 C59 1.4616(19) y
O13 C75 1.210(2) y
O14 C75 1.337(2) y
O14 C76 1.456(2) y
O15 C78 1.199(2) y
O16 C78 1.334(2) y
O16 C79 1.452(2) y
C1 C6 1.401(2) y
C1 C2 1.401(2) y
C1 C21 1.477(2) y
C2 C3 1.380(2) y
C2 H2 0.95 ?
C3 C4 1.392(2) y
C3 H3 0.95 ?
C4 C5 1.403(2) y
C4 C7 1.430(2) y
C5 C6 1.383(2) y
C5 H5 0.95 ?
C6 H6 0.95 ?
C7 C8 1.201(2) y
C8 C9 1.437(2) y
C9 C10 1.395(2) y
C9 C14 1.397(2) y
C10 C11 1.394(2) y
C10 H10 0.95 ?
C11 C12 1.395(2) y
C11 C15 1.491(2) y
C12 C13 1.393(2) y
C12 H12 0.95 ?
C13 C14 1.394(2) y
C13 C18 1.496(2) y
C14 H14 0.95 ?
C16 C17 1.498(2) y
C16 H16a 0.99 ?
C16 H16b 0.99 ?
C17 H17a 0.98 ?
C17 H17b 0.98 ?
C17 H17c 0.98 ?
C19 C20 1.505(2) y
C19 H19a 0.99 ?
C19 H19b 0.99 ?
C20 H20a 0.98 ?
C20 H20b 0.98 ?
C20 H20c 0.98 ?
C21 C22 1.397(2) y
C21 C26 1.405(2) y
C22 C23 1.381(2) y
C22 H22 0.95 ?
C23 C24 1.397(2) y
C23 H23 0.95 ?
C24 C25 1.400(2) y
C24 C27 1.426(2) y
C25 C26 1.382(2) y
C25 H25 0.95 ?
C26 H26 0.95 ?
C27 C28 1.208(2) y
C28 C29 1.434(2) y
C29 C30 1.394(2) y
C29 C34 1.395(2) y
C30 C31 1.394(2) y
C30 H30 0.95 ?
C31 C32 1.390(2) y
C31 C35 1.487(2) y
C32 C33 1.397(2) y
C32 H32 0.95 ?
C33 C34 1.386(2) y
C33 C38 1.500(2) y
C34 H34 0.95 ?
C36 C37 1.499(2) y
C36 H36a 0.99 ?
C36 H36b 0.99 ?
C37 H37a 0.98 ?
C37 H37b 0.98 ?
C37 H37c 0.98 ?
C39 C40 1.492(2) y
C39 H39a 0.99 ?
C39 H39b 0.99 ?
C40 H40a 0.98 ?
C40 H40b 0.98 ?
C40 H40c 0.98 ?
C41 C46 1.397(2) y
C41 C42 1.405(2) y
C41 C61 1.486(2) y
C42 C43 1.387(2) y
C42 H42 0.95 ?
C43 C44 1.403(2) y
C43 H43 0.95 ?
C44 C45 1.395(2) y
C44 C47 1.438(2) y
C45 C46 1.393(2) y
C45 H45 0.95 ?
C46 H46 0.95 ?
C47 C48 1.205(2) y
C48 C49 1.436(2) y
C49 C50 1.396(2) y
C49 C54 1.400(2) y
C50 C51 1.393(2) y
C50 H50 0.95 ?
C51 C52 1.393(2) y
C51 C55 1.492(2) y
C52 C53 1.395(2) y
C52 H52 0.95 ?
C53 C54 1.390(2) y
C53 C58 1.501(2) y
C54 H54 0.95 ?
C56 C57 1.506(2) y
C56 H56a 0.99 ?
C56 H56b 0.99 ?
C57 H57a 0.98 ?
C57 H57b 0.98 ?
C57 H57c 0.98 ?
C59 C60 1.504(3) y
C59 H59a 0.99 ?
C59 H59b 0.99 ?
C60 H60a 0.98 ?
C60 H60b 0.98 ?
C60 H60c 0.98 ?
C61 C62 1.400(2) y
C61 C66 1.406(2) y
C62 C63 1.377(2) y
C62 H62 0.95 ?
C63 C64 1.400(2) y
C63 H63 0.95 ?
C64 C65 1.397(2) y
C64 C67 1.436(2) y
C65 C66 1.383(2) y
C65 H65 0.95 ?
C66 H66 0.95 ?
C67 C68 1.200(2) y
C68 C69 1.438(2) y
C69 C74 1.401(2) y
C69 C70 1.406(2) y
C70 C71 1.384(2) y
C70 H70 0.95 ?
C71 C72 1.396(2) y
C71 C75 1.498(2) y
C72 C73 1.393(2) y
C72 H72 0.95 ?
C73 C74 1.393(2) y
C73 C78 1.497(2) y
C74 H74 0.95 ?
C76 C77 1.503(2) y
C76 H76a 0.99 ?
C76 H76b 0.99 ?
C77 H77a 0.98 ?
C77 H77b 0.98 ?
C77 H77c 0.98 ?
C79 C80 1.472(3) y
C79 H79a 0.99 ?
C79 H79b 0.99 ?
C80 H80a 0.98 ?
C80 H80b 0.98 ?
C80 H80c 0.98 ?
C81 Cl2 1.7514(18) y
C81 Cl1 1.7618(17) y
C81 Cl3 1.7697(16) y
C81 H81 1 ?
C82 Cl6 1.756(2) y
C82 Cl4 1.762(2) y
C82 Cl5 1.7668(18) y
C82 H82 1 ?
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
C6 C1 C2 C3 -0.5(2) y
C21 C1 C2 C3 178.51(14) y
C1 C2 C3 C4 0.7(2) y
C2 C3 C4 C5 0.1(2) y
C2 C3 C4 C7 -179.25(15) y
C3 C4 C5 C6 -1.3(2) y
C7 C4 C5 C6 178.14(15) y
C4 C5 C6 C1 1.5(2) y
C2 C1 C6 C5 -0.7(2) y
C21 C1 C6 C5 -179.63(14) y
C14 C9 C10 C11 -0.1(2) y
C8 C9 C10 C11 179.64(14) y
C9 C10 C11 C12 1.5(2) y
C9 C10 C11 C15 -178.35(14) y
C10 C11 C12 C13 -1.3(2) y
C15 C11 C12 C13 178.55(14) y
C11 C12 C13 C14 -0.3(2) y
C11 C12 C13 C18 -178.18(14) y
C12 C13 C14 C9 1.6(2) y
C18 C13 C14 C9 179.65(14) y
C10 C9 C14 C13 -1.4(2) y
C8 C9 C14 C13 178.78(14) y
C16 O2 C15 O1 -5.4(2) y
C16 O2 C15 C11 175.05(13) y
C10 C11 C15 O1 -3.7(2) y
C12 C11 C15 O1 176.39(16) y
C10 C11 C15 O2 175.84(13) y
C12 C11 C15 O2 -4.0(2) y
C15 O2 C16 C17 157.29(14) y
C19 O4 C18 O3 -3.3(2) y
C19 O4 C18 C13 175.41(13) y
C12 C13 C18 O3 175.24(15) y
C14 C13 C18 O3 -2.7(2) y
C12 C13 C18 O4 -3.5(2) y
C14 C13 C18 O4 178.51(13) y
C18 O4 C19 C20 169.77(13) y
C6 C1 C21 C22 34.7(2) y
C2 C1 C21 C22 -144.23(16) y
C6 C1 C21 C26 -146.27(16) y
C2 C1 C21 C26 34.8(2) y
C26 C21 C22 C23 -2.5(2) y
C1 C21 C22 C23 176.53(14) y
C21 C22 C23 C24 1.5(2) y
C22 C23 C24 C25 0.5(2) y
C22 C23 C24 C27 -179.21(15) y
C23 C24 C25 C26 -1.5(2) y
C27 C24 C25 C26 178.24(15) y
C24 C25 C26 C21 0.5(2) y
C22 C21 C26 C25 1.5(2) y
C1 C21 C26 C25 -177.53(14) y
C34 C29 C30 C31 0.3(2) y
C28 C29 C30 C31 179.90(14) y
C29 C30 C31 C32 -0.5(2) y
C29 C30 C31 C35 -178.35(14) y
C30 C31 C32 C33 -0.1(2) y
C35 C31 C32 C33 177.57(14) y
C31 C32 C33 C34 0.9(2) y
C31 C32 C33 C38 -176.57(14) y
C32 C33 C34 C29 -1.1(2) y
C38 C33 C34 C29 176.36(14) y
C30 C29 C34 C33 0.5(2) y
C28 C29 C34 C33 -179.10(14) y
C36 O6 C35 O5 1.5(2) y
C36 O6 C35 C31 -177.09(13) y
C32 C31 C35 O5 178.60(16) y
C30 C31 C35 O5 -3.6(2) y
C32 C31 C35 O6 -2.8(2) y
C30 C31 C35 O6 175.03(13) y
C35 O6 C36 C37 -175.61(14) y
C39 O8 C38 O7 1.0(2) y
C39 O8 C38 C33 -176.97(13) y
C34 C33 C38 O7 172.49(15) y
C32 C33 C38 O7 -10.0(2) y
C34 C33 C38 O8 -9.5(2) y
C32 C33 C38 O8 167.99(13) y
C38 O8 C39 C40 171.72(14) y
C46 C41 C42 C43 -0.7(2) y
C61 C41 C42 C43 178.36(14) y
C41 C42 C43 C44 0.1(2) y
C42 C43 C44 C45 0.7(2) y
C42 C43 C44 C47 -178.03(14) y
C43 C44 C45 C46 -1.0(2) y
C47 C44 C45 C46 177.72(14) y
C44 C45 C46 C41 0.5(2) y
C42 C41 C46 C45 0.4(2) y
C61 C41 C46 C45 -178.67(14) y
C54 C49 C50 C51 1.8(2) y
C48 C49 C50 C51 -179.84(14) y
C49 C50 C51 C52 -2.2(2) y
C49 C50 C51 C55 179.73(14) y
C50 C51 C52 C53 0.6(2) y
C55 C51 C52 C53 178.59(14) y
C51 C52 C53 C54 1.3(2) y
C51 C52 C53 C58 -173.17(14) y
C52 C53 C54 C49 -1.7(2) y
C58 C53 C54 C49 172.98(14) y
C50 C49 C54 C53 0.2(2) y
C48 C49 C54 C53 -178.15(15) y
C56 O10 C55 O9 1.2(2) y
C56 O10 C55 C51 -179.22(13) y
C52 C51 C55 O9 177.34(15) y
C50 C51 C55 O9 -4.6(2) y
C52 C51 C55 O10 -2.3(2) y
C50 C51 C55 O10 175.76(13) y
C55 O10 C56 C57 -170.81(14) y
C59 O12 C58 O11 -2.9(2) y
C59 O12 C58 C53 174.78(14) y
C54 C53 C58 O11 -5.2(2) y
C52 C53 C58 O11 169.47(16) y
C54 C53 C58 O12 177.09(13) y
C52 C53 C58 O12 -8.2(2) y
C58 O12 C59 C60 84.37(19) y
C46 C41 C61 C62 153.29(16) y
C42 C41 C61 C62 -25.7(2) y
C46 C41 C61 C66 -25.3(2) y
C42 C41 C61 C66 155.74(16) y
C66 C61 C62 C63 1.8(2) y
C41 C61 C62 C63 -176.80(14) y
C61 C62 C63 C64 -1.1(2) y
C62 C63 C64 C65 -0.4(2) y
C62 C63 C64 C67 179.95(14) y
C63 C64 C65 C66 1.1(2) y
C67 C64 C65 C66 -179.20(14) y
C64 C65 C66 C61 -0.4(2) y
C62 C61 C66 C65 -1.0(2) y
C41 C61 C66 C65 177.56(14) y
C74 C69 C70 C71 -0.2(2) y
C68 C69 C70 C71 179.25(14) y
C69 C70 C71 C72 -0.5(2) y
C69 C70 C71 C75 177.88(14) y
C70 C71 C72 C73 1.2(2) y
C75 C71 C72 C73 -177.14(14) y
C71 C72 C73 C74 -1.2(2) y
C71 C72 C73 C78 176.97(14) y
C72 C73 C74 C69 0.5(2) y
C78 C73 C74 C69 -177.54(14) y
C70 C69 C74 C73 0.1(2) y
C68 C69 C74 C73 -179.28(14) y
C76 O14 C75 O13 -0.3(2) y
C76 O14 C75 C71 178.13(13) y
C70 C71 C75 O13 -0.3(2) y
C72 C71 C75 O13 178.05(17) y
C70 C71 C75 O14 -178.77(13) y
C72 C71 C75 O14 -0.4(2) y
C75 O14 C76 C77 179.89(14) y
C79 O16 C78 O15 -1.8(3) y
C79 O16 C78 C73 175.91(15) y
C72 C73 C78 O15 11.5(3) y
C74 C73 C78 O15 -170.32(16) y
C72 C73 C78 O16 -166.10(14) y
C74 C73 C78 O16 12.0(2) y
C78 O16 C79 C80 -170.12(16) y
loop_
_cod_related_entry_id
_cod_related_entry_code
_cod_related_entry_database
1 30651926 ChemSpider
