#------------------------------------------------------------------------------
#$Date: 2022-10-05 03:43:26 +0300 (Wed, 05 Oct 2022) $
#$Revision: 278349 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/89/7158914.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_7158914
loop_
_publ_author_name
'Liu, Qiuhua'
'Shen, Xiaorong'
'Dai, Ye'
'Zhang, Mengchen'
'Zhou, Zaichun'
_publ_section_title
;
 Porous Materials Formed by Four Self-construction Processes
;
_journal_name_full               'Organic & Biomolecular Chemistry'
_journal_paper_doi               10.1039/D2OB01530G
_journal_year                    2022
_chemical_compound_source        methanol/chloroform
_chemical_formula_moiety         'C42.50 H24.50 Cl1.50 O12'
_chemical_formula_sum            'C42.5 H24.5 Cl1.5 O12'
_chemical_formula_weight         780.30
_chemical_name_common            cyclomer-1
_chemical_name_systematic        1-trimer
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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
_audit_update_record
;
2022-08-22 deposited with the CCDC.	2022-10-03 downloaded from the CCDC.
;
_cell_angle_alpha                91.993(8)
_cell_angle_beta                 97.768(8)
_cell_angle_gamma                104.694(4)
_cell_formula_units_Z            4
_cell_length_a                   10.8880(10)
_cell_length_b                   13.8810(12)
_cell_length_c                   25.599(2)
_cell_measurement_reflns_used    9674
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.90
_cell_measurement_theta_min      1.70
_cell_volume                     3698.4(6)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r2'
_computing_data_collection       'CrystalClear-SM Expert 2.0 r2 (Rigaku, 2009)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r2'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 14.222
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Rigaku Saturn724 CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_sigmaI/netI    0.0699
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            35901
_diffrn_reflns_theta_full        27.85
_diffrn_reflns_theta_max         27.85
_diffrn_reflns_theta_min         1.52
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.207
_exptl_absorpt_correction_T_max  0.9637
_exptl_absorpt_correction_T_min  0.9482
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrystalClear
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1604
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: chloroform'
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.866
_refine_diff_density_min         -0.773
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       0.0026(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1046
_refine_ls_number_reflns         17139
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_gt           0.0575
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0566P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1227
_refine_ls_wR_factor_ref         0.1360
_reflns_number_gt                11975
_reflns_number_total             17139
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d2ob01530g2.cif
_cod_data_source_block           TDCOO
_cod_original_cell_volume        3698.4(5)
_cod_original_formula_sum        'C42.50 H24.50 Cl1.50 O12'
_cod_database_code               7158914
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 0.88846(15) 0.15005(12) 0.37823(6) 0.0340(4) Uani 1 1 d . . .
O2 O 0.89499(13) 0.21471(10) 0.29850(5) 0.0239(3) Uani 1 1 d . . .
O3 O 0.84211(12) 0.01256(10) 0.28509(5) 0.0233(3) Uani 1 1 d . . .
O4 O 0.90214(14) -0.09222(11) 0.34416(6) 0.0322(4) Uani 1 1 d . . .
O5 O 0.19472(13) -0.19344(11) 0.30076(6) 0.0294(3) Uani 1 1 d . . .
O6 O 0.25791(13) -0.30122(10) 0.35689(5) 0.0244(3) Uani 1 1 d . . .
O7 O 0.08820(13) -0.21279(9) 0.39915(5) 0.0240(3) Uani 1 1 d . . .
O8 O 0.07666(15) -0.24177(10) 0.48507(6) 0.0318(4) Uani 1 1 d . . .
O9 O 0.26812(15) 0.28426(10) 0.53640(6) 0.0316(4) Uani 1 1 d . . .
O10 O 0.21775(14) 0.29294(10) 0.44803(6) 0.0286(3) Uani 1 1 d . . .
O11 O 0.44376(14) 0.40657(11) 0.42454(6) 0.0298(3) Uani 1 1 d . . .
O12 O 0.37830(15) 0.41863(12) 0.33758(6) 0.0358(4) Uani 1 1 d . . .
O13 O -0.24796(15) 0.77619(11) -0.03181(6) 0.0330(4) Uani 1 1 d . . .
O14 O -0.24820(14) 0.80689(10) 0.05573(6) 0.0289(3) Uani 1 1 d . . .
O15 O -0.00282(14) 0.93056(11) 0.06795(5) 0.0277(3) Uani 1 1 d . . .
O16 O -0.02745(14) 0.92466(12) 0.15432(6) 0.0328(4) Uani 1 1 d . . .
O17 O 0.48596(16) 0.68100(14) 0.11340(6) 0.0471(5) Uani 1 1 d . . .
O18 O 0.53375(13) 0.76560(10) 0.19368(5) 0.0250(3) Uani 1 1 d . . .
O19 O 0.47584(13) 0.57310(11) 0.21846(6) 0.0311(4) Uani 1 1 d . . .
O20 O 0.49247(16) 0.44118(13) 0.16775(8) 0.0560(5) Uani 1 1 d . . .
O21 O -0.18226(13) 0.37215(10) 0.20847(6) 0.0267(3) Uani 1 1 d . . .
O22 O -0.16393(13) 0.23955(10) 0.15827(6) 0.0273(3) Uani 1 1 d . . .
O23 O -0.35262(14) 0.32053(10) 0.10966(5) 0.0271(3) Uani 1 1 d . . .
O24 O -0.42366(15) 0.26339(10) 0.02409(6) 0.0331(4) Uani 1 1 d . . .
C1 C 0.8464(2) 0.19717(15) 0.34482(8) 0.0252(5) Uani 1 1 d . . .
C2 C 0.73871(19) 0.24435(14) 0.34898(8) 0.0231(4) Uani 1 1 d . . .
C3 C 0.7041(2) 0.25311(17) 0.39913(9) 0.0324(5) Uani 1 1 d . . .
H3 H 0.7470 0.2281 0.4283 0.039 Uiso 1 1 calc R . .
C4 C 0.6073(2) 0.29818(17) 0.40650(9) 0.0321(5) Uani 1 1 d . . .
H4 H 0.5832 0.3032 0.4406 0.039 Uiso 1 1 calc R . .
C5 C 0.54489(19) 0.33632(14) 0.36370(8) 0.0236(4) Uani 1 1 d . . .
C6 C 0.57764(19) 0.32581(15) 0.31328(8) 0.0233(4) Uani 1 1 d . . .
H6 H 0.5337 0.3498 0.2840 0.028 Uiso 1 1 calc R . .
C7 C 0.67459(19) 0.28020(14) 0.30606(8) 0.0236(4) Uani 1 1 d . . .
H7 H 0.6973 0.2734 0.2718 0.028 Uiso 1 1 calc R . .
C8 C 0.4456(2) 0.39077(15) 0.37183(8) 0.0247(5) Uani 1 1 d . . .
C9 C 0.99456(19) 0.17015(14) 0.29092(8) 0.0215(4) Uani 1 1 d . . .
C10 C 0.96991(18) 0.06678(15) 0.28383(8) 0.0219(4) Uani 1 1 d . . .
C11 C 1.0652(2) 0.02304(16) 0.27343(8) 0.0272(5) Uani 1 1 d . . .
H11 H 1.0482 -0.0475 0.2687 0.033 Uiso 1 1 calc R . .
C12 C 1.1867(2) 0.08349(17) 0.26987(9) 0.0313(5) Uani 1 1 d . . .
H12 H 1.2528 0.0541 0.2624 0.038 Uiso 1 1 calc R . .
C13 C 1.2118(2) 0.18663(17) 0.27722(9) 0.0313(5) Uani 1 1 d . . .
H13 H 1.2951 0.2274 0.2749 0.038 Uiso 1 1 calc R . .
C14 C 1.1157(2) 0.23065(15) 0.28794(8) 0.0270(5) Uani 1 1 d . . .
H14 H 1.1329 0.3012 0.2931 0.032 Uiso 1 1 calc R . .
C15 C 0.8195(2) -0.06209(14) 0.31918(8) 0.0233(4) Uani 1 1 d . . .
C16 C 0.67933(19) -0.10059(14) 0.32084(8) 0.0218(4) Uani 1 1 d . . .
C17 C 0.59109(19) -0.04586(15) 0.30555(8) 0.0245(5) Uani 1 1 d . . .
H17 H 0.6194 0.0186 0.2932 0.029 Uiso 1 1 calc R . .
C18 C 0.4617(2) -0.08553(15) 0.30843(8) 0.0252(5) Uani 1 1 d . . .
H18 H 0.4018 -0.0479 0.2982 0.030 Uiso 1 1 calc R . .
C19 C 0.41941(18) -0.18032(14) 0.32623(7) 0.0210(4) Uani 1 1 d . . .
C20 C 0.5085(2) -0.23486(15) 0.34199(8) 0.0253(5) Uani 1 1 d . . .
H20 H 0.4804 -0.2993 0.3545 0.030 Uiso 1 1 calc R . .
C21 C 0.6375(2) -0.19493(15) 0.33942(8) 0.0265(5) Uani 1 1 d . . .
H21 H 0.6977 -0.2319 0.3503 0.032 Uiso 1 1 calc R . .
C22 C 0.27898(19) -0.22214(15) 0.32587(8) 0.0227(4) Uani 1 1 d . . .
C23 C 0.13079(18) -0.35602(14) 0.35882(8) 0.0202(4) Uani 1 1 d . . .
C24 C 0.04753(19) -0.31465(14) 0.38277(8) 0.0215(4) Uani 1 1 d . . .
C25 C -0.07387(19) -0.37276(15) 0.38824(8) 0.0254(5) Uani 1 1 d . . .
H25 H -0.1319 -0.3445 0.4042 0.031 Uiso 1 1 calc R . .
C26 C -0.1088(2) -0.47274(16) 0.37002(8) 0.0298(5) Uani 1 1 d . . .
H26 H -0.1912 -0.5133 0.3739 0.036 Uiso 1 1 calc R . .
C27 C -0.0250(2) -0.51406(15) 0.34628(9) 0.0302(5) Uani 1 1 d . . .
H27 H -0.0505 -0.5824 0.3336 0.036 Uiso 1 1 calc R . .
C28 C 0.0962(2) -0.45568(15) 0.34095(8) 0.0267(5) Uani 1 1 d . . .
H28 H 0.1546 -0.4839 0.3252 0.032 Uiso 1 1 calc R . .
C29 C 0.09643(18) -0.18388(14) 0.45125(8) 0.0205(4) Uani 1 1 d . . .
C30 C 0.13331(17) -0.07294(14) 0.46013(8) 0.0190(4) Uani 1 1 d . . .
C31 C 0.15125(18) -0.01132(14) 0.41828(8) 0.0219(4) Uani 1 1 d . . .
H31 H 0.1432 -0.0397 0.3833 0.026 Uiso 1 1 calc R . .
C32 C 0.18085(18) 0.09160(14) 0.42817(8) 0.0216(4) Uani 1 1 d . . .
H32 H 0.1904 0.1339 0.3998 0.026 Uiso 1 1 calc R . .
C33 C 0.19652(18) 0.13288(14) 0.47996(8) 0.0211(4) Uani 1 1 d . . .
C34 C 0.18091(19) 0.07107(15) 0.52194(8) 0.0233(4) Uani 1 1 d . . .
H34 H 0.1930 0.0996 0.5571 0.028 Uiso 1 1 calc R . .
C35 C 0.14774(19) -0.03208(14) 0.51207(8) 0.0224(4) Uani 1 1 d . . .
H35 H 0.1350 -0.0744 0.5403 0.027 Uiso 1 1 calc R . .
C36 C 0.23162(19) 0.24278(14) 0.49277(8) 0.0227(4) Uani 1 1 d . . .
C37 C 0.2433(2) 0.39735(14) 0.45547(8) 0.0240(4) Uani 1 1 d . . .
C38 C 0.3550(2) 0.45495(15) 0.44056(8) 0.0237(4) Uani 1 1 d . . .
C39 C 0.3823(2) 0.55798(15) 0.44546(8) 0.0294(5) Uani 1 1 d . . .
H39 H 0.4591 0.5978 0.4356 0.035 Uiso 1 1 calc R . .
C40 C 0.2955(2) 0.60225(16) 0.46509(9) 0.0326(5) Uani 1 1 d . . .
H40 H 0.3128 0.6730 0.4683 0.039 Uiso 1 1 calc R . .
C41 C 0.1835(2) 0.54429(17) 0.48012(9) 0.0325(5) Uani 1 1 d . . .
H41 H 0.1250 0.5755 0.4937 0.039 Uiso 1 1 calc R . .
C42 C 0.1571(2) 0.44082(16) 0.47532(8) 0.0302(5) Uani 1 1 d . . .
H42 H 0.0809 0.4007 0.4855 0.036 Uiso 1 1 calc R . .
C43 C -0.25907(19) 0.74572(15) 0.01142(8) 0.0236(4) Uani 1 1 d . . .
C44 C -0.28598(18) 0.63926(14) 0.02451(8) 0.0211(4) Uani 1 1 d . . .
C45 C -0.32708(19) 0.56484(15) -0.01711(8) 0.0242(5) Uani 1 1 d . . .
H45 H -0.3344 0.5824 -0.0527 0.029 Uiso 1 1 calc R . .
C46 C -0.35704(19) 0.46530(15) -0.00591(8) 0.0245(5) Uani 1 1 d . . .
H46 H -0.3869 0.4144 -0.0339 0.029 Uiso 1 1 calc R . .
C47 C -0.34334(18) 0.43991(14) 0.04653(8) 0.0199(4) Uani 1 1 d . . .
C48 C -0.2997(2) 0.51422(14) 0.08790(8) 0.0242(4) Uani 1 1 d . . .
H48 H -0.2888 0.4966 0.1234 0.029 Uiso 1 1 calc R . .
C49 C -0.2723(2) 0.61371(15) 0.07681(8) 0.0254(5) Uani 1 1 d . . .
H49 H -0.2441 0.6646 0.1048 0.030 Uiso 1 1 calc R . .
C50 C -0.37869(18) 0.33202(14) 0.05683(8) 0.0212(4) Uani 1 1 d . . .
C51 C -0.2321(2) 0.90914(14) 0.04963(8) 0.0248(5) Uani 1 1 d . . .
C52 C -0.1084(2) 0.97222(15) 0.05874(8) 0.0238(4) Uani 1 1 d . . .
C53 C -0.0894(2) 1.07418(15) 0.05744(8) 0.0274(5) Uani 1 1 d . . .
H53 H -0.0051 1.1174 0.0630 0.033 Uiso 1 1 calc R . .
C54 C -0.1960(2) 1.11269(16) 0.04781(8) 0.0298(5) Uani 1 1 d . . .
H54 H -0.1841 1.1828 0.0472 0.036 Uiso 1 1 calc R . .
C55 C -0.3193(2) 1.04995(16) 0.03913(9) 0.0318(5) Uani 1 1 d . . .
H55 H -0.3913 1.0771 0.0328 0.038 Uiso 1 1 calc R . .
C56 C -0.3372(2) 0.94748(16) 0.03977(9) 0.0310(5) Uani 1 1 d . . .
H56 H -0.4213 0.9040 0.0334 0.037 Uiso 1 1 calc R . .
C57 C 0.0279(2) 0.90764(15) 0.11877(8) 0.0241(5) Uani 1 1 d . . .
C58 C 0.13808(19) 0.86138(14) 0.12433(8) 0.0226(4) Uani 1 1 d . . .
C59 C 0.1899(2) 0.83464(18) 0.08088(9) 0.0341(5) Uani 1 1 d . . .
H59 H 0.1537 0.8449 0.0463 0.041 Uiso 1 1 calc R . .
C60 C 0.2938(2) 0.79313(18) 0.08763(9) 0.0347(5) Uani 1 1 d . . .
H60 H 0.3276 0.7740 0.0578 0.042 Uiso 1 1 calc R . .
C61 C 0.34849(19) 0.77961(15) 0.13853(8) 0.0243(5) Uani 1 1 d . . .
C62 C 0.29658(19) 0.80618(15) 0.18211(8) 0.0249(5) Uani 1 1 d . . .
H62 H 0.3333 0.7967 0.2168 0.030 Uiso 1 1 calc R . .
C63 C 0.1917(2) 0.84629(15) 0.17507(8) 0.0251(5) Uani 1 1 d . . .
H63 H 0.1562 0.8636 0.2049 0.030 Uiso 1 1 calc R . .
C64 C 0.4604(2) 0.73570(16) 0.14539(8) 0.0272(5) Uani 1 1 d . . .
C65 C 0.63465(19) 0.71980(15) 0.20748(8) 0.0227(4) Uani 1 1 d . . .
C66 C 0.60692(19) 0.62203(15) 0.22113(8) 0.0256(5) Uani 1 1 d . . .
C67 C 0.7048(2) 0.57911(17) 0.23963(9) 0.0327(5) Uani 1 1 d . . .
H67 H 0.6856 0.5120 0.2492 0.039 Uiso 1 1 calc R . .
C68 C 0.8314(2) 0.63566(17) 0.24401(9) 0.0333(5) Uani 1 1 d . . .
H68 H 0.8992 0.6071 0.2569 0.040 Uiso 1 1 calc R . .
C69 C 0.8596(2) 0.73316(17) 0.22980(9) 0.0313(5) Uani 1 1 d . . .
H69 H 0.9464 0.7711 0.2328 0.038 Uiso 1 1 calc R . .
C70 C 0.76045(19) 0.77599(15) 0.21110(8) 0.0267(5) Uani 1 1 d . . .
H70 H 0.7792 0.8428 0.2010 0.032 Uiso 1 1 calc R . .
C71 C 0.4281(2) 0.48418(16) 0.18888(10) 0.0332(5) Uani 1 1 d . . .
C72 C 0.2858(2) 0.44814(15) 0.18692(9) 0.0279(5) Uani 1 1 d . . .
C73 C 0.2142(2) 0.50422(16) 0.20896(9) 0.0320(5) Uani 1 1 d . . .
H73 H 0.2552 0.5689 0.2255 0.038 Uiso 1 1 calc R . .
C74 C 0.0820(2) 0.46560(16) 0.20684(9) 0.0299(5) Uani 1 1 d . . .
H74 H 0.0330 0.5040 0.2219 0.036 Uiso 1 1 calc R . .
C75 C 0.02200(19) 0.37107(15) 0.18269(8) 0.0236(4) Uani 1 1 d . . .
C76 C 0.0932(2) 0.31549(16) 0.15984(9) 0.0311(5) Uani 1 1 d . . .
H76 H 0.0521 0.2511 0.1430 0.037 Uiso 1 1 calc R . .
C77 C 0.2250(2) 0.35445(16) 0.16163(9) 0.0326(5) Uani 1 1 d . . .
H77 H 0.2735 0.3170 0.1455 0.039 Uiso 1 1 calc R . .
C78 C -0.1185(2) 0.33128(15) 0.18535(8) 0.0228(4) Uani 1 1 d . . .
C79 C -0.29457(19) 0.18982(14) 0.15643(8) 0.0240(5) Uani 1 1 d . . .
C80 C -0.39009(19) 0.22624(14) 0.12873(8) 0.0232(4) Uani 1 1 d . . .
C81 C -0.5175(2) 0.17173(17) 0.12294(9) 0.0322(5) Uani 1 1 d . . .
H81 H -0.5831 0.1966 0.1043 0.039 Uiso 1 1 calc R . .
C82 C -0.5475(2) 0.07989(18) 0.14489(9) 0.0404(6) Uani 1 1 d . . .
H82 H -0.6344 0.0417 0.1411 0.048 Uiso 1 1 calc R . .
C83 C -0.4521(2) 0.04342(17) 0.17227(9) 0.0407(6) Uani 1 1 d . . .
H83 H -0.4740 -0.0193 0.1871 0.049 Uiso 1 1 calc R . .
C84 C -0.3246(2) 0.09831(16) 0.17807(9) 0.0341(6) Uani 1 1 d . . .
H84 H -0.2589 0.0734 0.1966 0.041 Uiso 1 1 calc R . .
Cl1 Cl 0.55282(14) 0.12945(10) 0.52996(6) 0.0539(4) Uani 0.50 1 d PD . .
Cl2 Cl 0.51105(17) 0.00550(17) 0.43304(6) 0.0817(6) Uani 0.50 1 d PD . .
Cl3 Cl 0.47807(19) -0.08397(13) 0.53253(9) 0.0905(6) Uani 0.50 1 d PD . .
C85 C 0.4668(4) 0.0164(3) 0.49463(17) 0.0343(11) Uani 0.50 1 d PD . .
H85A H 0.3780 0.0170 0.4892 0.041 Uiso 0.50 1 d PR . .
Cl4 Cl -0.0294(2) 0.3923(2) 1.02955(9) 0.0894(9) Uani 0.50 1 d PD . .
Cl5 Cl 0.0407(3) 0.60074(19) 1.00938(18) 0.1558(17) Uani 0.50 1 d PD . .
Cl6 Cl -0.0779(2) 0.45177(18) 0.92312(8) 0.1037(7) Uani 0.50 1 d PD . .
C86 C 0.0203(5) 0.4824(4) 0.9826(2) 0.069(2) Uani 0.50 1 d PD . .
H86A H 0.1036 0.4777 0.9763 0.083 Uiso 0.50 1 d PR . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
_geom_angle_publ_flag
C1 O2 C9 115.62(15) . . ?
C15 O3 C10 118.61(15) . . ?
C22 O6 C23 119.05(15) . . ?
C29 O7 C24 119.22(15) . . ?
C36 O10 C37 116.34(15) . . ?
C8 O11 C38 118.74(16) . . ?
C43 O14 C51 117.76(15) . . ?
C57 O15 C52 115.61(16) . . ?
C64 O18 C65 116.53(15) . . ?
C71 O19 C66 118.70(17) . . ?
C78 O22 C79 118.33(16) . . ?
C50 O23 C80 119.91(15) . . ?
O1 C1 O2 122.80(19) . . ?
O1 C1 C2 124.99(19) . . ?
O2 C1 C2 112.20(17) . . ?
C3 C2 C7 119.84(19) . . ?
C3 C2 C1 116.67(18) . . ?
C7 C2 C1 123.48(19) . . ?
C4 C3 C2 120.2(2) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 120.0(2) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 C4 119.83(19) . . ?
C6 C5 C8 119.66(18) . . ?
C4 C5 C8 120.49(19) . . ?
C7 C6 C5 119.87(19) . . ?
C7 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C6 C7 C2 120.19(19) . . ?
C6 C7 H7 119.9 . . ?
C2 C7 H7 119.9 . . ?
O12 C8 O11 124.1(2) . . ?
O12 C8 C5 126.0(2) . . ?
O11 C8 C5 109.84(17) . . ?
C14 C9 C10 120.42(19) . . ?
C14 C9 O2 119.16(17) . . ?
C10 C9 O2 120.33(17) . . ?
C11 C10 C9 120.58(18) . . ?
C11 C10 O3 123.52(18) . . ?
C9 C10 O3 115.80(17) . . ?
C10 C11 C12 119.2(2) . . ?
C10 C11 H11 120.4 . . ?
C12 C11 H11 120.4 . . ?
C13 C12 C11 120.3(2) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C12 C13 C14 120.4(2) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C9 C14 C13 119.04(19) . . ?
C9 C14 H14 120.5 . . ?
C13 C14 H14 120.5 . . ?
O4 C15 O3 124.29(18) . . ?
O4 C15 C16 124.79(18) . . ?
O3 C15 C16 110.93(17) . . ?
C17 C16 C21 119.82(18) . . ?
C17 C16 C15 122.74(17) . . ?
C21 C16 C15 117.42(18) . . ?
C18 C17 C16 120.03(18) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C19 120.26(19) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C18 C19 C20 119.58(18) . . ?
C18 C19 C22 118.41(18) . . ?
C20 C19 C22 121.96(17) . . ?
C21 C20 C19 120.06(18) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C16 120.23(19) . . ?
C20 C21 H21 119.9 . . ?
C16 C21 H21 119.9 . . ?
O5 C22 O6 124.14(18) . . ?
O5 C22 C19 125.71(18) . . ?
O6 C22 C19 110.11(16) . . ?
C28 C23 C24 120.92(18) . . ?
C28 C23 O6 117.52(18) . . ?
C24 C23 O6 121.22(17) . . ?
C23 C24 C25 120.21(18) . . ?
C23 C24 O7 117.79(17) . . ?
C25 C24 O7 121.95(18) . . ?
C26 C25 C24 118.8(2) . . ?
C26 C25 H25 120.6 . . ?
C24 C25 H25 120.6 . . ?
C27 C26 C25 120.80(19) . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C26 C27 C28 120.12(19) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C23 C28 C27 119.1(2) . . ?
C23 C28 H28 120.5 . . ?
C27 C28 H28 120.5 . . ?
O8 C29 O7 123.46(18) . . ?
O8 C29 C30 125.45(18) . . ?
O7 C29 C30 111.09(16) . . ?
C31 C30 C35 120.80(18) . . ?
C31 C30 C29 121.60(18) . . ?
C35 C30 C29 117.59(17) . . ?
C32 C31 C30 119.61(18) . . ?
C32 C31 H31 120.2 . . ?
C30 C31 H31 120.2 . . ?
C31 C32 C33 119.86(18) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 H32 120.1 . . ?
C32 C33 C34 120.41(18) . . ?
C32 C33 C36 121.92(18) . . ?
C34 C33 C36 117.67(18) . . ?
C35 C34 C33 119.93(18) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C35 C30 119.35(18) . . ?
C34 C35 H35 120.3 . . ?
C30 C35 H35 120.3 . . ?
O9 C36 O10 123.20(18) . . ?
O9 C36 C33 125.60(18) . . ?
O10 C36 C33 111.20(17) . . ?
C42 C37 C38 121.14(19) . . ?
C42 C37 O10 120.66(19) . . ?
C38 C37 O10 118.16(18) . . ?
C39 C38 C37 120.3(2) . . ?
C39 C38 O11 121.05(19) . . ?
C37 C38 O11 118.44(17) . . ?
C38 C39 C40 118.9(2) . . ?
C38 C39 H39 120.6 . . ?
C40 C39 H39 120.6 . . ?
C39 C40 C41 120.8(2) . . ?
C39 C40 H40 119.6 . . ?
C41 C40 H40 119.6 . . ?
C42 C41 C40 120.0(2) . . ?
C42 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
C37 C42 C41 118.9(2) . . ?
C37 C42 H42 120.5 . . ?
C41 C42 H42 120.5 . . ?
O13 C43 O14 123.25(18) . . ?
O13 C43 C44 126.25(19) . . ?
O14 C43 C44 110.51(17) . . ?
C49 C44 C45 120.45(18) . . ?
C49 C44 C43 121.20(18) . . ?
C45 C44 C43 118.34(18) . . ?
C46 C45 C44 119.46(19) . . ?
C46 C45 H45 120.3 . . ?
C44 C45 H45 120.3 . . ?
C45 C46 C47 119.96(19) . . ?
C45 C46 H46 120.0 . . ?
C47 C46 H46 120.0 . . ?
C48 C47 C46 120.46(18) . . ?
C48 C47 C50 121.34(18) . . ?
C46 C47 C50 118.19(17) . . ?
C49 C48 C47 119.61(19) . . ?
C49 C48 H48 120.2 . . ?
C47 C48 H48 120.2 . . ?
C48 C49 C44 120.03(19) . . ?
C48 C49 H49 120.0 . . ?
C44 C49 H49 120.0 . . ?
O24 C50 O23 123.60(18) . . ?
O24 C50 C47 126.00(18) . . ?
O23 C50 C47 110.41(16) . . ?
C56 C51 C52 120.61(18) . . ?
C56 C51 O14 120.48(18) . . ?
C52 C51 O14 118.63(18) . . ?
C53 C52 C51 120.30(19) . . ?
C53 C52 O15 120.47(18) . . ?
C51 C52 O15 119.21(17) . . ?
C52 C53 C54 118.9(2) . . ?
C52 C53 H53 120.5 . . ?
C54 C53 H53 120.5 . . ?
C55 C54 C53 120.83(19) . . ?
C55 C54 H54 119.6 . . ?
C53 C54 H54 119.6 . . ?
C54 C55 C56 119.8(2) . . ?
C54 C55 H55 120.1 . . ?
C56 C55 H55 120.1 . . ?
C51 C56 C55 119.6(2) . . ?
C51 C56 H56 120.2 . . ?
C55 C56 H56 120.2 . . ?
O16 C57 O15 123.22(19) . . ?
O16 C57 C58 125.04(19) . . ?
O15 C57 C58 111.73(17) . . ?
C59 C58 C63 119.43(19) . . ?
C59 C58 C57 122.25(18) . . ?
C63 C58 C57 118.32(18) . . ?
C60 C59 C58 120.7(2) . . ?
C60 C59 H59 119.7 . . ?
C58 C59 H59 119.7 . . ?
C59 C60 C61 119.7(2) . . ?
C59 C60 H60 120.1 . . ?
C61 C60 H60 120.1 . . ?
C62 C61 C60 119.7(2) . . ?
C62 C61 C64 120.96(18) . . ?
C60 C61 C64 119.34(19) . . ?
C63 C62 C61 120.29(19) . . ?
C63 C62 H62 119.9 . . ?
C61 C62 H62 119.9 . . ?
C62 C63 C58 120.19(19) . . ?
C62 C63 H63 119.9 . . ?
C58 C63 H63 119.9 . . ?
O17 C64 O18 123.0(2) . . ?
O17 C64 C61 125.92(19) . . ?
O18 C64 C61 111.13(17) . . ?
C66 C65 C70 120.67(19) . . ?
C66 C65 O18 119.79(17) . . ?
C70 C65 O18 119.35(18) . . ?
C65 C66 C67 120.52(19) . . ?
C65 C66 O19 116.09(18) . . ?
C67 C66 O19 123.25(19) . . ?
C66 C67 C68 119.1(2) . . ?
C66 C67 H67 120.5 . . ?
C68 C67 H67 120.5 . . ?
C69 C68 C67 120.6(2) . . ?
C69 C68 H68 119.7 . . ?
C67 C68 H68 119.7 . . ?
C68 C69 C70 120.1(2) . . ?
C68 C69 H69 119.9 . . ?
C70 C69 H69 119.9 . . ?
C65 C70 C69 119.1(2) . . ?
C65 C70 H70 120.5 . . ?
C69 C70 H70 120.5 . . ?
O20 C71 O19 124.1(2) . . ?
O20 C71 C72 124.9(2) . . ?
O19 C71 C72 111.01(19) . . ?
C73 C72 C77 119.9(2) . . ?
C73 C72 C71 122.67(19) . . ?
C77 C72 C71 117.5(2) . . ?
C72 C73 C74 120.00(19) . . ?
C72 C73 H73 120.0 . . ?
C74 C73 H73 120.0 . . ?
C75 C74 C73 120.0(2) . . ?
C75 C74 H74 120.0 . . ?
C73 C74 H74 120.0 . . ?
C74 C75 C76 120.07(19) . . ?
C74 C75 C78 117.11(19) . . ?
C76 C75 C78 122.73(18) . . ?
C75 C76 C77 119.9(2) . . ?
C75 C76 H76 120.1 . . ?
C77 C76 H76 120.1 . . ?
C72 C77 C76 120.2(2) . . ?
C72 C77 H77 119.9 . . ?
C76 C77 H77 119.9 . . ?
O21 C78 O22 124.34(18) . . ?
O21 C78 C75 125.68(18) . . ?
O22 C78 C75 109.96(18) . . ?
C84 C79 C80 120.72(19) . . ?
C84 C79 O22 118.04(18) . . ?
C80 C79 O22 120.88(17) . . ?
C81 C80 C79 120.33(18) . . ?
C81 C80 O23 122.35(19) . . ?
C79 C80 O23 117.25(17) . . ?
C80 C81 C82 118.8(2) . . ?
C80 C81 H81 120.6 . . ?
C82 C81 H81 120.6 . . ?
C83 C82 C81 120.8(2) . . ?
C83 C82 H82 119.6 . . ?
C81 C82 H82 119.6 . . ?
C82 C83 C84 120.2(2) . . ?
C82 C83 H83 119.9 . . ?
C84 C83 H83 119.9 . . ?
C79 C84 C83 119.1(2) . . ?
C79 C84 H84 120.5 . . ?
C83 C84 H84 120.5 . . ?
Cl3 Cl1 C85 43.32(15) 2_656 . ?
Cl3 Cl1 C85 54.98(14) 2_656 2_656 ?
C85 Cl1 C85 28.0(2) . 2_656 ?
Cl3 Cl1 Cl2 99.14(10) 2_656 2_656 ?
C85 Cl1 Cl2 56.92(15) . 2_656 ?
C85 Cl1 Cl2 48.65(13) 2_656 2_656 ?
Cl3 Cl2 C85 46.67(16) 2_656 . ?
Cl3 Cl2 C85 62.94(16) 2_656 2_656 ?
C85 Cl2 C85 30.6(2) . 2_656 ?
Cl3 Cl2 Cl1 109.36(14) 2_656 2_656 ?
C85 Cl2 Cl1 63.24(15) . 2_656 ?
C85 Cl2 Cl1 51.53(14) 2_656 2_656 ?
C85 Cl3 Cl2 82.4(2) 2_656 2_656 ?
C85 Cl3 Cl1 72.5(2) 2_656 2_656 ?
Cl2 Cl3 Cl1 147.28(16) 2_656 2_656 ?
C85 Cl3 C85 32.6(3) 2_656 . ?
Cl2 Cl3 C85 73.60(18) 2_656 . ?
Cl1 Cl3 C85 73.96(18) 2_656 . ?
C85 C85 Cl3 102.4(6) 2_656 2_656 ?
C85 C85 Cl2 83.8(5) 2_656 . ?
Cl3 C85 Cl2 50.9(2) 2_656 . ?
C85 C85 Cl3 45.0(4) 2_656 . ?
Cl3 C85 Cl3 147.4(3) 2_656 . ?
Cl2 C85 Cl3 113.4(2) . . ?
C85 C85 Cl1 93.1(6) 2_656 . ?
Cl3 C85 Cl1 64.2(2) 2_656 . ?
Cl2 C85 Cl1 112.1(3) . . ?
Cl3 C85 Cl1 110.2(3) . . ?
C85 C85 Cl2 65.6(5) 2_656 2_656 ?
Cl3 C85 Cl2 133.5(3) 2_656 2_656 ?
Cl2 C85 Cl2 149.4(2) . 2_656 ?
Cl3 C85 Cl2 43.45(13) . 2_656 ?
Cl1 C85 Cl2 71.55(19) . 2_656 ?
C85 C85 Cl1 58.9(5) 2_656 2_656 ?
Cl3 C85 Cl1 118.3(3) 2_656 2_656 ?
Cl2 C85 Cl1 68.11(17) . 2_656 ?
Cl3 C85 Cl1 51.07(13) . 2_656 ?
Cl1 C85 Cl1 152.0(2) . 2_656 ?
Cl2 C85 Cl1 94.43(18) 2_656 2_656 ?
C85 C85 H85A 150.9 2_656 . ?
Cl3 C85 H85A 105.3 2_656 . ?
Cl2 C85 H85A 106.9 . . ?
Cl3 C85 H85A 106.9 . . ?
Cl1 C85 H85A 106.9 . . ?
Cl2 C85 H85A 100.4 2_656 . ?
Cl1 C85 H85A 99.3 2_656 . ?
Cl5 Cl4 C86 70.5(3) 2_567 2_567 ?
Cl5 Cl4 C86 39.9(3) 2_567 . ?
C86 Cl4 C86 39.1(3) 2_567 . ?
Cl5 Cl4 Cl6 111.0(3) 2_567 2_567 ?
C86 Cl4 Cl6 45.8(2) 2_567 2_567 ?
C86 Cl4 Cl6 71.6(2) . 2_567 ?
Cl4 Cl5 C86 108.4(5) 2_567 2_567 ?
Cl4 Cl5 C86 76.1(3) 2_567 . ?
C86 Cl5 C86 44.2(4) 2_567 . ?
Cl4 Cl5 Cl6 161.0(3) 2_567 2_567 ?
C86 Cl5 Cl6 60.9(3) 2_567 2_567 ?
C86 Cl5 Cl6 86.2(3) . 2_567 ?
C86 Cl6 Cl5 38.5(2) . 2_567 ?
C86 Cl6 Cl4 47.5(2) . 2_567 ?
Cl5 Cl6 Cl4 83.21(13) 2_567 2_567 ?
C86 C86 Cl5 90.3(6) 2_567 2_567 ?
C86 C86 Cl5 45.5(4) 2_567 . ?
Cl5 C86 Cl5 135.8(4) 2_567 . ?
C86 C86 Cl6 117.2(6) 2_567 . ?
Cl5 C86 Cl6 80.7(4) 2_567 . ?
Cl5 C86 Cl6 115.8(4) . . ?
C86 C86 Cl4 72.4(5) 2_567 2_567 ?
Cl5 C86 Cl4 151.0(4) 2_567 2_567 ?
Cl5 C86 Cl4 33.46(19) . 2_567 ?
Cl6 C86 Cl4 86.7(3) . 2_567 ?
C86 C86 Cl4 68.5(5) 2_567 . ?
Cl5 C86 Cl4 31.8(3) 2_567 . ?
Cl5 C86 Cl4 110.5(3) . . ?
Cl6 C86 Cl4 111.0(3) . . ?
Cl4 C86 Cl4 140.9(3) 2_567 . ?
C86 C86 H86A 135.2 2_567 . ?
Cl5 C86 H86A 107.4 2_567 . ?
Cl5 C86 H86A 106.3 . . ?
Cl6 C86 H86A 106.3 . . ?
Cl4 C86 H86A 101.1 2_567 . ?
Cl4 C86 H86A 106.3 . . ?
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 1.206(2) . ?
O2 C1 1.368(2) . ?
O2 C9 1.409(2) . ?
O3 C15 1.374(2) . ?
O3 C10 1.409(2) . ?
O4 C15 1.203(2) . ?
O5 C22 1.207(2) . ?
O6 C22 1.368(2) . ?
O6 C23 1.408(2) . ?
O7 C29 1.364(2) . ?
O7 C24 1.401(2) . ?
O8 C29 1.205(2) . ?
O9 C36 1.207(2) . ?
O10 C36 1.372(2) . ?
O10 C37 1.406(2) . ?
O11 C8 1.363(2) . ?
O11 C38 1.404(2) . ?
O12 C8 1.204(2) . ?
O13 C43 1.209(2) . ?
O14 C43 1.367(2) . ?
O14 C51 1.402(2) . ?
O15 C57 1.368(2) . ?
O15 C52 1.409(2) . ?
O16 C57 1.205(2) . ?
O17 C64 1.204(2) . ?
O18 C64 1.366(2) . ?
O18 C65 1.415(2) . ?
O19 C71 1.368(3) . ?
O19 C66 1.408(2) . ?
O20 C71 1.197(3) . ?
O21 C78 1.201(2) . ?
O22 C78 1.369(2) . ?
O22 C79 1.408(2) . ?
O23 C50 1.367(2) . ?
O23 C80 1.395(2) . ?
O24 C50 1.203(2) . ?
C1 C2 1.494(3) . ?
C2 C3 1.396(3) . ?
C2 C7 1.396(3) . ?
C3 C4 1.384(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.401(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.397(3) . ?
C5 C8 1.499(3) . ?
C6 C7 1.390(3) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C9 C14 1.386(3) . ?
C9 C10 1.392(3) . ?
C10 C11 1.378(3) . ?
C11 C12 1.392(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.389(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.390(3) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.491(3) . ?
C16 C17 1.394(3) . ?
C16 C21 1.396(3) . ?
C17 C18 1.389(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.394(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.402(3) . ?
C19 C22 1.490(3) . ?
C20 C21 1.384(3) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C23 C28 1.382(3) . ?
C23 C24 1.385(3) . ?
C24 C25 1.391(3) . ?
C25 C26 1.388(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.387(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.390(3) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.491(3) . ?
C30 C31 1.397(3) . ?
C30 C35 1.400(3) . ?
C31 C32 1.389(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.397(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.400(3) . ?
C33 C36 1.489(3) . ?
C34 C35 1.390(3) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C37 C42 1.378(3) . ?
C37 C38 1.384(3) . ?
C38 C39 1.382(3) . ?
C39 C40 1.387(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.391(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.389(3) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.491(3) . ?
C44 C49 1.395(3) . ?
C44 C45 1.401(3) . ?
C45 C46 1.386(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.398(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.397(3) . ?
C47 C50 1.491(3) . ?
C48 C49 1.385(3) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C51 C56 1.377(3) . ?
C51 C52 1.392(3) . ?
C52 C53 1.380(3) . ?
C53 C54 1.392(3) . ?
C53 H53 0.9500 . ?
C54 C55 1.387(3) . ?
C54 H54 0.9500 . ?
C55 C56 1.387(3) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 C58 1.491(3) . ?
C58 C59 1.393(3) . ?
C58 C63 1.395(3) . ?
C59 C60 1.388(3) . ?
C59 H59 0.9500 . ?
C60 C61 1.397(3) . ?
C60 H60 0.9500 . ?
C61 C62 1.396(3) . ?
C61 C64 1.488(3) . ?
C62 C63 1.386(3) . ?
C62 H62 0.9500 . ?
C63 H63 0.9500 . ?
C65 C66 1.382(3) . ?
C65 C70 1.383(3) . ?
C66 C67 1.386(3) . ?
C67 C68 1.391(3) . ?
C67 H67 0.9500 . ?
C68 C69 1.383(3) . ?
C68 H68 0.9500 . ?
C69 C70 1.398(3) . ?
C69 H69 0.9500 . ?
C70 H70 0.9500 . ?
C71 C72 1.495(3) . ?
C72 C73 1.389(3) . ?
C72 C77 1.392(3) . ?
C73 C74 1.396(3) . ?
C73 H73 0.9500 . ?
C74 C75 1.389(3) . ?
C74 H74 0.9500 . ?
C75 C76 1.391(3) . ?
C75 C78 1.500(3) . ?
C76 C77 1.393(3) . ?
C76 H76 0.9500 . ?
C77 H77 0.9500 . ?
C79 C84 1.384(3) . ?
C79 C80 1.390(3) . ?
C80 C81 1.386(3) . ?
C81 C82 1.391(3) . ?
C81 H81 0.9500 . ?
C82 C83 1.386(3) . ?
C82 H82 0.9500 . ?
C83 C84 1.389(3) . ?
C83 H83 0.9500 . ?
C84 H84 0.9500 . ?
Cl1 Cl3 1.658(3) 2_656 ?
Cl1 C85 1.757(5) . ?
Cl1 C85 2.048(4) 2_656 ?
Cl1 Cl2 2.128(3) 2_656 ?
Cl2 Cl3 1.348(3) 2_656 ?
Cl2 C85 1.722(5) . ?
Cl2 C85 1.880(5) 2_656 ?
Cl2 Cl1 2.128(3) 2_656 ?
Cl3 C85 1.264(4) 2_656 ?
Cl3 Cl2 1.348(3) 2_656 ?
Cl3 Cl1 1.658(3) 2_656 ?
Cl3 C85 1.745(4) . ?
C85 C85 0.963(8) 2_656 ?
C85 Cl3 1.264(4) 2_656 ?
C85 Cl2 1.880(5) 2_656 ?
C85 Cl1 2.048(4) 2_656 ?
C85 H85A 0.9600 . ?
Cl4 Cl5 0.999(4) 2_567 ?
Cl4 C86 1.758(6) 2_567 ?
Cl4 C86 1.801(6) . ?
Cl4 Cl6 2.381(4) 2_567 ?
Cl5 Cl4 0.999(4) 2_567 ?
Cl5 C86 1.217(6) 2_567 ?
Cl5 C86 1.707(5) . ?
Cl5 Cl6 1.931(5) 2_567 ?
Cl6 C86 1.710(6) . ?
Cl6 Cl5 1.931(5) 2_567 ?
Cl6 Cl4 2.381(4) 2_567 ?
C86 C86 1.191(10) 2_567 ?
C86 Cl5 1.217(6) 2_567 ?
C86 Cl4 1.758(6) 2_567 ?
C86 H86A 0.9600 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C9 O2 C1 O1 2.8(3) . . . . ?
C9 O2 C1 C2 -178.23(15) . . . . ?
O1 C1 C2 C3 14.7(3) . . . . ?
O2 C1 C2 C3 -164.23(18) . . . . ?
O1 C1 C2 C7 -166.2(2) . . . . ?
O2 C1 C2 C7 14.9(3) . . . . ?
C7 C2 C3 C4 -0.7(3) . . . . ?
C1 C2 C3 C4 178.4(2) . . . . ?
C2 C3 C4 C5 -0.8(3) . . . . ?
C3 C4 C5 C6 2.1(3) . . . . ?
C3 C4 C5 C8 -176.3(2) . . . . ?
C4 C5 C6 C7 -1.9(3) . . . . ?
C8 C5 C6 C7 176.48(17) . . . . ?
C5 C6 C7 C2 0.4(3) . . . . ?
C3 C2 C7 C6 0.9(3) . . . . ?
C1 C2 C7 C6 -178.16(18) . . . . ?
C38 O11 C8 O12 2.5(3) . . . . ?
C38 O11 C8 C5 -178.70(16) . . . . ?
C6 C5 C8 O12 8.7(3) . . . . ?
C4 C5 C8 O12 -172.9(2) . . . . ?
C6 C5 C8 O11 -170.06(17) . . . . ?
C4 C5 C8 O11 8.3(3) . . . . ?
C1 O2 C9 C14 -115.9(2) . . . . ?
C1 O2 C9 C10 67.4(2) . . . . ?
C14 C9 C10 C11 -0.4(3) . . . . ?
O2 C9 C10 C11 176.30(18) . . . . ?
C14 C9 C10 O3 -177.00(17) . . . . ?
O2 C9 C10 O3 -0.3(3) . . . . ?
C15 O3 C10 C11 57.0(3) . . . . ?
C15 O3 C10 C9 -126.48(19) . . . . ?
C9 C10 C11 C12 -0.2(3) . . . . ?
O3 C10 C11 C12 176.10(18) . . . . ?
C10 C11 C12 C13 0.6(3) . . . . ?
C11 C12 C13 C14 -0.3(3) . . . . ?
C10 C9 C14 C13 0.7(3) . . . . ?
O2 C9 C14 C13 -176.09(18) . . . . ?
C12 C13 C14 C9 -0.3(3) . . . . ?
C10 O3 C15 O4 -8.5(3) . . . . ?
C10 O3 C15 C16 171.64(16) . . . . ?
O4 C15 C16 C17 159.1(2) . . . . ?
O3 C15 C16 C17 -21.0(3) . . . . ?
O4 C15 C16 C21 -19.9(3) . . . . ?
O3 C15 C16 C21 159.98(17) . . . . ?
C21 C16 C17 C18 -0.5(3) . . . . ?
C15 C16 C17 C18 -179.45(19) . . . . ?
C16 C17 C18 C19 -0.4(3) . . . . ?
C17 C18 C19 C20 1.0(3) . . . . ?
C17 C18 C19 C22 -176.69(18) . . . . ?
C18 C19 C20 C21 -0.5(3) . . . . ?
C22 C19 C20 C21 177.03(19) . . . . ?
C19 C20 C21 C16 -0.4(3) . . . . ?
C17 C16 C21 C20 0.9(3) . . . . ?
C15 C16 C21 C20 179.92(19) . . . . ?
C23 O6 C22 O5 2.4(3) . . . . ?
C23 O6 C22 C19 -175.42(16) . . . . ?
C18 C19 C22 O5 18.3(3) . . . . ?
C20 C19 C22 O5 -159.3(2) . . . . ?
C18 C19 C22 O6 -163.93(17) . . . . ?
C20 C19 C22 O6 18.5(3) . . . . ?
C22 O6 C23 C28 117.6(2) . . . . ?
C22 O6 C23 C24 -69.0(2) . . . . ?
C28 C23 C24 C25 -1.3(3) . . . . ?
O6 C23 C24 C25 -174.48(17) . . . . ?
C28 C23 C24 O7 -179.01(17) . . . . ?
O6 C23 C24 O7 7.8(3) . . . . ?
C29 O7 C24 C23 -120.4(2) . . . . ?
C29 O7 C24 C25 62.0(2) . . . . ?
C23 C24 C25 C26 0.9(3) . . . . ?
O7 C24 C25 C26 178.52(18) . . . . ?
C24 C25 C26 C27 -0.6(3) . . . . ?
C25 C26 C27 C28 0.7(3) . . . . ?
C24 C23 C28 C27 1.4(3) . . . . ?
O6 C23 C28 C27 174.76(18) . . . . ?
C26 C27 C28 C23 -1.0(3) . . . . ?
C24 O7 C29 O8 3.9(3) . . . . ?
C24 O7 C29 C30 -176.45(16) . . . . ?
O8 C29 C30 C31 -178.35(19) . . . . ?
O7 C29 C30 C31 2.0(3) . . . . ?
O8 C29 C30 C35 0.8(3) . . . . ?
O7 C29 C30 C35 -178.90(16) . . . . ?
C35 C30 C31 C32 -1.5(3) . . . . ?
C29 C30 C31 C32 177.59(18) . . . . ?
C30 C31 C32 C33 2.0(3) . . . . ?
C31 C32 C33 C34 -0.8(3) . . . . ?
C31 C32 C33 C36 178.38(18) . . . . ?
C32 C33 C34 C35 -1.0(3) . . . . ?
C36 C33 C34 C35 179.79(18) . . . . ?
C33 C34 C35 C30 1.5(3) . . . . ?
C31 C30 C35 C34 -0.3(3) . . . . ?
C29 C30 C35 C34 -179.41(17) . . . . ?
C37 O10 C36 O9 -2.7(3) . . . . ?
C37 O10 C36 C33 177.56(16) . . . . ?
C32 C33 C36 O9 -166.5(2) . . . . ?
C34 C33 C36 O9 12.8(3) . . . . ?
C32 C33 C36 O10 13.3(3) . . . . ?
C34 C33 C36 O10 -167.46(17) . . . . ?
C36 O10 C37 C42 -74.8(2) . . . . ?
C36 O10 C37 C38 107.5(2) . . . . ?
C42 C37 C38 C39 0.1(3) . . . . ?
O10 C37 C38 C39 177.85(18) . . . . ?
C42 C37 C38 O11 175.07(18) . . . . ?
O10 C37 C38 O11 -7.2(3) . . . . ?
C8 O11 C38 C39 -85.1(2) . . . . ?
C8 O11 C38 C37 100.0(2) . . . . ?
C37 C38 C39 C40 -0.5(3) . . . . ?
O11 C38 C39 C40 -175.35(18) . . . . ?
C38 C39 C40 C41 0.6(3) . . . . ?
C39 C40 C41 C42 -0.3(3) . . . . ?
C38 C37 C42 C41 0.2(3) . . . . ?
O10 C37 C42 C41 -177.47(18) . . . . ?
C40 C41 C42 C37 -0.1(3) . . . . ?
C51 O14 C43 O13 4.5(3) . . . . ?
C51 O14 C43 C44 -175.47(16) . . . . ?
O13 C43 C44 C49 167.4(2) . . . . ?
O14 C43 C44 C49 -12.7(3) . . . . ?
O13 C43 C44 C45 -13.4(3) . . . . ?
O14 C43 C44 C45 166.57(17) . . . . ?
C49 C44 C45 C46 1.5(3) . . . . ?
C43 C44 C45 C46 -177.76(18) . . . . ?
C44 C45 C46 C47 -1.4(3) . . . . ?
C45 C46 C47 C48 0.1(3) . . . . ?
C45 C46 C47 C50 179.01(18) . . . . ?
C46 C47 C48 C49 1.3(3) . . . . ?
C50 C47 C48 C49 -177.63(18) . . . . ?
C47 C48 C49 C44 -1.2(3) . . . . ?
C45 C44 C49 C48 -0.2(3) . . . . ?
C43 C44 C49 C48 179.08(19) . . . . ?
C80 O23 C50 O24 -6.5(3) . . . . ?
C80 O23 C50 C47 173.65(16) . . . . ?
C48 C47 C50 O24 175.6(2) . . . . ?
C46 C47 C50 O24 -3.3(3) . . . . ?
C48 C47 C50 O23 -4.5(3) . . . . ?
C46 C47 C50 O23 176.57(17) . . . . ?
C43 O14 C51 C56 89.3(2) . . . . ?
C43 O14 C51 C52 -96.8(2) . . . . ?
C56 C51 C52 C53 -0.7(3) . . . . ?
O14 C51 C52 C53 -174.60(18) . . . . ?
C56 C51 C52 O15 -179.09(19) . . . . ?
O14 C51 C52 O15 7.0(3) . . . . ?
C57 O15 C52 C53 98.4(2) . . . . ?
C57 O15 C52 C51 -83.2(2) . . . . ?
C51 C52 C53 C54 1.1(3) . . . . ?
O15 C52 C53 C54 179.49(17) . . . . ?
C52 C53 C54 C55 -0.6(3) . . . . ?
C53 C54 C55 C56 -0.3(3) . . . . ?
C52 C51 C56 C55 -0.3(3) . . . . ?
O14 C51 C56 C55 173.55(19) . . . . ?
C54 C55 C56 C51 0.7(3) . . . . ?
C52 O15 C57 O16 -2.6(3) . . . . ?
C52 O15 C57 C58 178.36(16) . . . . ?
O16 C57 C58 C59 173.6(2) . . . . ?
O15 C57 C58 C59 -7.4(3) . . . . ?
O16 C57 C58 C63 -7.5(3) . . . . ?
O15 C57 C58 C63 171.47(17) . . . . ?
C63 C58 C59 C60 0.1(3) . . . . ?
C57 C58 C59 C60 179.0(2) . . . . ?
C58 C59 C60 C61 -1.1(4) . . . . ?
C59 C60 C61 C62 1.2(3) . . . . ?
C59 C60 C61 C64 -179.6(2) . . . . ?
C60 C61 C62 C63 -0.3(3) . . . . ?
C64 C61 C62 C63 -179.52(18) . . . . ?
C61 C62 C63 C58 -0.7(3) . . . . ?
C59 C58 C63 C62 0.8(3) . . . . ?
C57 C58 C63 C62 -178.14(18) . . . . ?
C65 O18 C64 O17 -7.3(3) . . . . ?
C65 O18 C64 C61 172.87(16) . . . . ?
C62 C61 C64 O17 153.3(2) . . . . ?
C60 C61 C64 O17 -25.8(3) . . . . ?
C62 C61 C64 O18 -26.8(3) . . . . ?
C60 C61 C64 O18 154.0(2) . . . . ?
C64 O18 C65 C66 -73.4(2) . . . . ?
C64 O18 C65 C70 111.6(2) . . . . ?
C70 C65 C66 C67 1.2(3) . . . . ?
O18 C65 C66 C67 -173.75(18) . . . . ?
C70 C65 C66 O19 177.01(18) . . . . ?
O18 C65 C66 O19 2.1(3) . . . . ?
C71 O19 C66 C65 125.7(2) . . . . ?
C71 O19 C66 C67 -58.6(3) . . . . ?
C65 C66 C67 C68 -0.3(3) . . . . ?
O19 C66 C67 C68 -175.8(2) . . . . ?
C66 C67 C68 C69 -0.4(3) . . . . ?
C67 C68 C69 C70 0.3(3) . . . . ?
C66 C65 C70 C69 -1.3(3) . . . . ?
O18 C65 C70 C69 173.70(18) . . . . ?
C68 C69 C70 C65 0.5(3) . . . . ?
C66 O19 C71 O20 5.4(3) . . . . ?
C66 O19 C71 C72 -175.02(17) . . . . ?
O20 C71 C72 C73 -175.3(2) . . . . ?
O19 C71 C72 C73 5.1(3) . . . . ?
O20 C71 C72 C77 4.6(4) . . . . ?
O19 C71 C72 C77 -175.1(2) . . . . ?
C77 C72 C73 C74 1.5(3) . . . . ?
C71 C72 C73 C74 -178.6(2) . . . . ?
C72 C73 C74 C75 0.0(3) . . . . ?
C73 C74 C75 C76 -1.1(3) . . . . ?
C73 C74 C75 C78 175.63(19) . . . . ?
C74 C75 C76 C77 0.6(3) . . . . ?
C78 C75 C76 C77 -175.93(19) . . . . ?
C73 C72 C77 C76 -2.0(3) . . . . ?
C71 C72 C77 C76 178.1(2) . . . . ?
C75 C76 C77 C72 1.0(3) . . . . ?
C79 O22 C78 O21 1.1(3) . . . . ?
C79 O22 C78 C75 179.81(16) . . . . ?
C74 C75 C78 O21 -3.4(3) . . . . ?
C76 C75 C78 O21 173.2(2) . . . . ?
C74 C75 C78 O22 177.84(18) . . . . ?
C76 C75 C78 O22 -5.6(3) . . . . ?
C78 O22 C79 C84 -118.8(2) . . . . ?
C78 O22 C79 C80 68.0(2) . . . . ?
C84 C79 C80 C81 0.8(3) . . . . ?
O22 C79 C80 C81 173.80(19) . . . . ?
C84 C79 C80 O23 177.90(19) . . . . ?
O22 C79 C80 O23 -9.1(3) . . . . ?
C50 O23 C80 C81 -60.3(3) . . . . ?
C50 O23 C80 C79 122.6(2) . . . . ?
C79 C80 C81 C82 -0.6(3) . . . . ?
O23 C80 C81 C82 -177.5(2) . . . . ?
C80 C81 C82 C83 0.2(4) . . . . ?
C81 C82 C83 C84 -0.1(4) . . . . ?
C80 C79 C84 C83 -0.7(3) . . . . ?
O22 C79 C84 C83 -173.9(2) . . . . ?
C82 C83 C84 C79 0.4(4) . . . . ?
Cl3 Cl2 C85 C85 -111.5(6) 2_656 . . 2_656 ?
Cl1 Cl2 C85 C85 58.9(5) 2_656 . . 2_656 ?
C85 Cl2 C85 Cl3 111.5(6) 2_656 . . 2_656 ?
Cl1 Cl2 C85 Cl3 170.4(2) 2_656 . . 2_656 ?
Cl3 Cl2 C85 Cl3 -146.2(4) 2_656 . . . ?
C85 Cl2 C85 Cl3 -34.7(3) 2_656 . . . ?
Cl1 Cl2 C85 Cl3 24.22(19) 2_656 . . . ?
Cl3 Cl2 C85 Cl1 -20.67(16) 2_656 . . . ?
C85 Cl2 C85 Cl1 90.8(6) 2_656 . . . ?
Cl1 Cl2 C85 Cl1 149.8(3) 2_656 . . . ?
Cl3 Cl2 C85 Cl2 -111.5(6) 2_656 . . 2_656 ?
C85 Cl2 C85 Cl2 -0.004(1) 2_656 . . 2_656 ?
Cl1 Cl2 C85 Cl2 58.9(5) 2_656 . . 2_656 ?
Cl3 Cl2 C85 Cl1 -170.4(2) 2_656 . . 2_656 ?
C85 Cl2 C85 Cl1 -58.9(5) 2_656 . . 2_656 ?
Cl2 Cl3 C85 C85 101.9(6) 2_656 . . 2_656 ?
Cl1 Cl3 C85 C85 -82.5(6) 2_656 . . 2_656 ?
C85 Cl3 C85 Cl3 0.001(1) 2_656 . . 2_656 ?
Cl2 Cl3 C85 Cl3 101.9(6) 2_656 . . 2_656 ?
Cl1 Cl3 C85 Cl3 -82.5(6) 2_656 . . 2_656 ?
C85 Cl3 C85 Cl2 53.2(5) 2_656 . . . ?
Cl2 Cl3 C85 Cl2 155.1(3) 2_656 . . . ?
Cl1 Cl3 C85 Cl2 -29.3(2) 2_656 . . . ?
C85 Cl3 C85 Cl1 -73.3(6) 2_656 . . . ?
Cl2 Cl3 C85 Cl1 28.5(2) 2_656 . . . ?
Cl1 Cl3 C85 Cl1 -155.8(2) 2_656 . . . ?
C85 Cl3 C85 Cl2 -101.9(6) 2_656 . . 2_656 ?
Cl1 Cl3 C85 Cl2 175.64(18) 2_656 . . 2_656 ?
C85 Cl3 C85 Cl1 82.5(6) 2_656 . . 2_656 ?
Cl2 Cl3 C85 Cl1 -175.64(18) 2_656 . . 2_656 ?
Cl3 Cl1 C85 C85 102.3(6) 2_656 . . 2_656 ?
Cl2 Cl1 C85 C85 -63.0(5) 2_656 . . 2_656 ?
C85 Cl1 C85 Cl3 -102.3(6) 2_656 . . 2_656 ?
Cl2 Cl1 C85 Cl3 -165.3(3) 2_656 . . 2_656 ?
Cl3 Cl1 C85 Cl2 17.72(14) 2_656 . . . ?
C85 Cl1 C85 Cl2 -84.6(6) 2_656 . . . ?
Cl2 Cl1 C85 Cl2 -147.5(3) 2_656 . . . ?
Cl3 Cl1 C85 Cl3 145.0(3) 2_656 . . . ?
C85 Cl1 C85 Cl3 42.7(4) 2_656 . . . ?
Cl2 Cl1 C85 Cl3 -20.26(16) 2_656 . . . ?
Cl3 Cl1 C85 Cl2 165.3(3) 2_656 . . 2_656 ?
C85 Cl1 C85 Cl2 63.0(5) 2_656 . . 2_656 ?
Cl3 Cl1 C85 Cl1 102.3(6) 2_656 . . 2_656 ?
C85 Cl1 C85 Cl1 -0.002(2) 2_656 . . 2_656 ?
Cl2 Cl1 C85 Cl1 -63.0(5) 2_656 . . 2_656 ?
Cl4 Cl5 C86 C86 -136.0(7) 2_567 . . 2_567 ?
Cl6 Cl5 C86 C86 50.9(6) 2_567 . . 2_567 ?
Cl4 Cl5 C86 Cl5 -136.0(7) 2_567 . . 2_567 ?
C86 Cl5 C86 Cl5 -0.002(3) 2_567 . . 2_567 ?
Cl6 Cl5 C86 Cl5 50.9(6) 2_567 . . 2_567 ?
Cl4 Cl5 C86 Cl6 -32.3(4) 2_567 . . . ?
C86 Cl5 C86 Cl6 103.7(7) 2_567 . . . ?
Cl6 Cl5 C86 Cl6 154.7(3) 2_567 . . . ?
C86 Cl5 C86 Cl4 136.0(7) 2_567 . . 2_567 ?
Cl6 Cl5 C86 Cl4 -173.1(3) 2_567 . . 2_567 ?
Cl4 Cl5 C86 Cl4 -159.5(3) 2_567 . . . ?
C86 Cl5 C86 Cl4 -23.5(4) 2_567 . . . ?
Cl6 Cl5 C86 Cl4 27.4(3) 2_567 . . . ?
Cl5 Cl6 C86 C86 -85.5(7) 2_567 . . 2_567 ?
Cl4 Cl6 C86 C86 68.3(6) 2_567 . . 2_567 ?
Cl4 Cl6 C86 Cl5 153.8(4) 2_567 . . 2_567 ?
Cl5 Cl6 C86 Cl5 -136.6(4) 2_567 . . . ?
Cl4 Cl6 C86 Cl5 17.2(2) 2_567 . . . ?
Cl5 Cl6 C86 Cl4 -153.8(4) 2_567 . . 2_567 ?
Cl5 Cl6 C86 Cl4 -9.60(18) 2_567 . . . ?
Cl4 Cl6 C86 Cl4 144.2(4) 2_567 . . . ?
Cl5 Cl4 C86 C86 130.3(7) 2_567 . . 2_567 ?
Cl6 Cl4 C86 C86 -40.9(5) 2_567 . . 2_567 ?
C86 Cl4 C86 Cl5 -130.3(7) 2_567 . . 2_567 ?
Cl6 Cl4 C86 Cl5 -171.2(4) 2_567 . . 2_567 ?
Cl5 Cl4 C86 Cl5 148.1(5) 2_567 . . . ?
C86 Cl4 C86 Cl5 17.8(3) 2_567 . . . ?
Cl6 Cl4 C86 Cl5 -23.1(3) 2_567 . . . ?
Cl5 Cl4 C86 Cl6 18.2(4) 2_567 . . . ?
C86 Cl4 C86 Cl6 -112.1(6) 2_567 . . . ?
Cl6 Cl4 C86 Cl6 -153.0(3) 2_567 . . . ?
Cl5 Cl4 C86 Cl4 130.3(7) 2_567 . . 2_567 ?
C86 Cl4 C86 Cl4 0.000(1) 2_567 . . 2_567 ?
Cl6 Cl4 C86 Cl4 -40.9(5) 2_567 . . 2_567 ?
