#------------------------------------------------------------------------------
#$Date: 2024-09-06 03:12:32 +0300 (Fri, 06 Sep 2024) $
#$Revision: 294503 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/91/7249139.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_7249139
loop_
_publ_author_name
'Kawahata, Masatoshi'
'Hyodo, Tadashi'
'Kondo, Rina'
'Tominaga, Masahide'
'Yamaguchi, Kentaro'
_publ_section_title
;
 Inclusion of halobenzene in water-mediated hydrogen-bonded architectures
 built from a V-shaped host molecule
;
_journal_issue                   32
_journal_name_full               CrystEngComm
_journal_page_first              4272
_journal_page_last               4277
_journal_paper_doi               10.1039/D4CE00616J
_journal_volume                  26
_journal_year                    2024
_chemical_formula_sum            'C62.25 H64.88 Cl3.38 O12'
_chemical_formula_weight         1124.68
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-05-18 deposited with the CCDC.	2024-07-19 downloaded from the CCDC.
;
_cell_angle_alpha                91.412(2)
_cell_angle_beta                 100.706(2)
_cell_angle_gamma                91.957(2)
_cell_formula_units_Z            2
_cell_length_a                   11.970(2)
_cell_length_b                   12.882(2)
_cell_length_c                   18.795(3)
_cell_measurement_reflns_used    6866
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.82
_cell_measurement_theta_min      2.21
_cell_volume                     2844.6(8)
_computing_cell_refinement       'SAINT (Bruker AXS, 2004)'
_computing_data_collection       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT (Bruker AXS, 2004)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXLE (Hübschle et al., 2011)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.903
_diffrn_measurement_device_type  'Bruker APEX II CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.903
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            26321
_diffrn_reflns_point_group_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.903
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.048
_diffrn_reflns_theta_min         1.103
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.241
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.7034
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS Sheldrick 1996'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.833
_refine_diff_density_min         -0.626
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     883
_refine_ls_number_reflns         10153
_refine_ls_number_restraints     214
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0468
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0515P)²+2.2921P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1134
_refine_ls_wR_factor_ref         0.1223
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7826
_reflns_number_total             10153
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce00616j2.cif
_cod_data_source_block           3a
_cod_depositor_comments
'Adding full bibliography for 7249135--7249139.cif.'
_cod_original_cell_volume        2844.6(9)
_cod_database_code               7249139
_shelx_shelxl_version_number     2019/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.931
_shelx_estimated_absorpt_t_max   0.953
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.41490(17) 0.80697(15) 0.27080(11) 0.0137(4) Uani 1 1 d . . . . .
C2 C 0.47927(17) 0.78412(15) 0.34699(11) 0.0138(4) Uani 1 1 d . . . . .
H2A H 0.424166 0.776192 0.379968 0.017 Uiso 1 1 calc R U . . .
H2B H 0.531968 0.843729 0.365420 0.017 Uiso 1 1 calc R U . . .
C3 C 0.54748(17) 0.68468(15) 0.34740(11) 0.0143(4) Uani 1 1 d . . . . .
C4 C 0.46460(17) 0.59281(15) 0.31700(10) 0.0130(4) Uani 1 1 d . . . . .
H4A H 0.507693 0.528663 0.316327 0.016 Uiso 1 1 calc R U . . .
H4B H 0.408671 0.582097 0.349139 0.016 Uiso 1 1 calc R U . . .
C5 C 0.40126(17) 0.61284(15) 0.23994(11) 0.0133(4) Uani 1 1 d . . . . .
C6 C 0.33537(17) 0.71297(15) 0.24224(11) 0.0141(4) Uani 1 1 d . . . . .
H6A H 0.294007 0.726689 0.192891 0.017 Uiso 1 1 calc R U . . .
H6B H 0.278469 0.703282 0.273833 0.017 Uiso 1 1 calc R U . . .
C7 C 0.50355(17) 0.82085(15) 0.22112(11) 0.0148(4) Uani 1 1 d . . . . .
H7A H 0.464015 0.835670 0.171534 0.018 Uiso 1 1 calc R U . . .
H7B H 0.555726 0.880923 0.239266 0.018 Uiso 1 1 calc R U . . .
C8 C 0.63352(17) 0.69949(16) 0.29660(11) 0.0148(4) Uani 1 1 d . . . . .
H8A H 0.677273 0.635804 0.295542 0.018 Uiso 1 1 calc R U . . .
H8B H 0.687800 0.757764 0.315553 0.018 Uiso 1 1 calc R U . . .
C9 C 0.57310(17) 0.72251(15) 0.21864(11) 0.0142(4) Uani 1 1 d . . . . .
C10 C 0.48966(17) 0.63021(15) 0.19086(11) 0.0142(4) Uani 1 1 d . . . . .
H10A H 0.449712 0.643507 0.141102 0.017 Uiso 1 1 calc R U . . .
H10B H 0.532976 0.566431 0.188847 0.017 Uiso 1 1 calc R U . . .
C11 C 0.34555(17) 0.90466(15) 0.27130(11) 0.0143(4) Uani 1 1 d . . . . .
C12 C 0.27533(18) 0.93450(15) 0.20774(11) 0.0159(4) Uani 1 1 d . . . . .
H12 H 0.271007 0.893796 0.164406 0.019 Uiso 1 1 calc R U . . .
C13 C 0.21187(18) 1.02262(16) 0.20701(11) 0.0163(4) Uani 1 1 d . . . . .
C14 C 0.21767(17) 1.08385(15) 0.27003(11) 0.0161(4) Uani 1 1 d . . . . .
C15 C 0.28653(18) 1.05364(16) 0.33319(11) 0.0163(4) Uani 1 1 d . . . . .
C16 C 0.35027(17) 0.96562(16) 0.33419(11) 0.0157(4) Uani 1 1 d . . . . .
H16 H 0.397444 0.946741 0.377999 0.019 Uiso 1 1 calc R U . . .
C17 C 0.1258(2) 0.99497(18) 0.08142(12) 0.0255(5) Uani 1 1 d . . . . .
H17A H 0.077605 1.030737 0.042387 0.038 Uiso 1 1 calc R U . . .
H17B H 0.088307 0.928671 0.089653 0.038 Uiso 1 1 calc R U . . .
H17C H 0.199267 0.982015 0.067730 0.038 Uiso 1 1 calc R U . . .
C18 C 0.3585(2) 1.09463(18) 0.45865(11) 0.0245(5) Uani 1 1 d . . . . .
H18A H 0.336167 1.025462 0.473007 0.037 Uiso 1 1 calc R U . . .
H18B H 0.350430 1.146180 0.496407 0.037 Uiso 1 1 calc R U . . .
H18C H 0.437870 1.095171 0.452192 0.037 Uiso 1 1 calc R U . . .
C19 C 0.60363(18) 0.66476(15) 0.42565(11) 0.0153(4) Uani 1 1 d . . . . .
C20 C 0.53470(18) 0.65215(15) 0.47757(11) 0.0170(5) Uani 1 1 d . . . . .
H20 H 0.454264 0.649969 0.463066 0.020 Uiso 1 1 calc R U . . .
C21 C 0.58288(18) 0.64280(16) 0.55003(11) 0.0171(5) Uani 1 1 d . . . . .
C22 C 0.69971(19) 0.64411(16) 0.57225(11) 0.0190(5) Uani 1 1 d . . . . .
C23 C 0.76895(18) 0.65315(17) 0.52097(12) 0.0209(5) Uani 1 1 d . . . . .
C24 C 0.72132(18) 0.66378(16) 0.44797(11) 0.0191(5) Uani 1 1 d . . . . .
H24 H 0.769450 0.670395 0.413308 0.023 Uiso 1 1 calc R U . . .
C25 C 0.4026(2) 0.6315(2) 0.58738(13) 0.0285(6) Uani 1 1 d . . . . .
H25A H 0.376719 0.695091 0.562946 0.043 Uiso 1 1 calc R U . . .
H25B H 0.370647 0.625412 0.631554 0.043 Uiso 1 1 calc R U . . .
H25C H 0.377061 0.571133 0.554982 0.043 Uiso 1 1 calc R U . . .
C26 C 0.9579(2) 0.6584(3) 0.49778(15) 0.0465(8) Uani 1 1 d . . . . .
H26A H 0.940069 0.600022 0.462581 0.070 Uiso 1 1 calc R U . . .
H26B H 1.036678 0.654907 0.523518 0.070 Uiso 1 1 calc R U . . .
H26C H 0.948348 0.723967 0.472408 0.070 Uiso 1 1 calc R U . . .
C27 C 0.66080(17) 0.73961(16) 0.16957(11) 0.0153(4) Uani 1 1 d . . . . .
C28 C 0.74043(18) 0.82287(17) 0.18396(11) 0.0192(5) Uani 1 1 d . . . . .
H28 H 0.741417 0.867443 0.225121 0.023 Uiso 1 1 calc R U . . .
C29 C 0.81811(18) 0.84129(17) 0.13886(12) 0.0200(5) Uani 1 1 d . . . . .
C30 C 0.81853(18) 0.77674(16) 0.07833(11) 0.0173(5) Uani 1 1 d . . . . .
C31 C 0.73921(18) 0.69448(16) 0.06429(11) 0.0153(4) Uani 1 1 d . . . . .
C32 C 0.66220(18) 0.67502(16) 0.10959(11) 0.0161(4) Uani 1 1 d . . . . .
H32 H 0.609994 0.616984 0.099474 0.019 Uiso 1 1 calc R U . . .
C33 C 0.8982(3) 0.9944(2) 0.20653(15) 0.0469(8) Uani 1 1 d . . . . .
H33A H 0.957882 1.048422 0.206735 0.070 Uiso 1 1 calc R U . . .
H33B H 0.912513 0.958244 0.252424 0.070 Uiso 1 1 calc R U . . .
H33C H 0.824010 1.026307 0.200628 0.070 Uiso 1 1 calc R U . . .
C34 C 0.6736(2) 0.54459(17) -0.01169(12) 0.0230(5) Uani 1 1 d . . . . .
H34A H 0.593597 0.562327 -0.016737 0.034 Uiso 1 1 calc R U . . .
H34B H 0.693015 0.497857 0.028740 0.034 Uiso 1 1 calc R U . . .
H34C H 0.685719 0.510027 -0.056515 0.034 Uiso 1 1 calc R U . . .
C35 C 0.32327(17) 0.51972(15) 0.20924(10) 0.0135(4) Uani 1 1 d . . . . .
C36 C 0.36603(17) 0.41955(15) 0.21264(11) 0.0141(4) Uani 1 1 d . . . . .
H36 H 0.441538 0.409551 0.237207 0.017 Uiso 1 1 calc R U . . .
C37 C 0.29895(17) 0.33490(15) 0.18040(11) 0.0144(4) Uani 1 1 d . . . . .
C38 C 0.18783(18) 0.34735(16) 0.14494(11) 0.0155(4) Uani 1 1 d . . . . .
C39 C 0.14540(17) 0.44686(16) 0.14086(11) 0.0163(4) Uani 1 1 d . . . . .
C40 C 0.21224(17) 0.53151(16) 0.17341(11) 0.0161(4) Uani 1 1 d . . . . .
H40 H 0.181483 0.598627 0.171137 0.019 Uiso 1 1 calc R U . . .
C41 C 0.43504(18) 0.21088(17) 0.22900(12) 0.0227(5) Uani 1 1 d . . . . .
H41A H 0.443607 0.135493 0.228869 0.034 Uiso 1 1 calc R U . . .
H41B H 0.428128 0.235660 0.277652 0.034 Uiso 1 1 calc R U . . .
H41C H 0.501836 0.245007 0.215082 0.034 Uiso 1 1 calc R U . . .
C42 C -0.0007(2) 0.55453(19) 0.08343(14) 0.0313(6) Uani 1 1 d . . . . .
H42A H 0.053485 0.588668 0.057477 0.047 Uiso 1 1 calc R U . . .
H42B H -0.005169 0.595805 0.127240 0.047 Uiso 1 1 calc R U . . .
H42C H -0.075942 0.548613 0.052070 0.047 Uiso 1 1 calc R U . . .
O1 O 0.14348(13) 1.05874(11) 0.14667(8) 0.0204(3) Uani 1 1 d . . . . .
O2 O 0.15588(13) 1.17190(11) 0.26674(8) 0.0208(3) Uani 1 1 d . . . . .
H2 H 0.183566 1.212474 0.301722 0.031 Uiso 1 1 calc R U . . .
O3 O 0.28715(13) 1.11946(11) 0.39224(8) 0.0215(3) Uani 1 1 d . . . . .
O4 O 0.52387(13) 0.63575(12) 0.60583(8) 0.0221(3) Uani 1 1 d . . . . .
O5 O 0.75016(13) 0.64130(13) 0.64441(8) 0.0249(4) Uani 1 1 d . . . . .
H5 H 0.700976 0.624126 0.668957 0.037 Uiso 1 1 calc R U . . .
O6 O 0.88331(13) 0.65295(14) 0.54821(8) 0.0320(4) Uani 1 1 d . . . . .
O7 O 0.89837(14) 0.92194(13) 0.14812(9) 0.0301(4) Uani 1 1 d . . . . .
O8 O 0.89649(13) 0.79710(12) 0.03509(8) 0.0234(4) Uani 1 1 d . . . . .
H8 H 0.879856 0.760481 -0.003278 0.035 Uiso 1 1 calc R U . . .
O9 O 0.74391(12) 0.63684(11) 0.00200(8) 0.0190(3) Uani 1 1 d . . . . .
O10 O 0.33497(12) 0.23497(11) 0.17842(8) 0.0192(3) Uani 1 1 d . . . . .
O11 O 0.12056(12) 0.26577(11) 0.11076(8) 0.0177(3) Uani 1 1 d . . . . .
H11 H 0.141672 0.210156 0.130520 0.027 Uiso 1 1 calc R U . . .
O12 O 0.03658(12) 0.45317(11) 0.10311(8) 0.0240(4) Uani 1 1 d . . . . .
C43 C 1.1426(3) 0.7281(3) 0.38814(18) 0.0598(11) Uani 0.952(2) 1 d . . P . .
C44 C 1.1457(3) 0.6203(3) 0.3922(2) 0.0630(11) Uani 0.952(2) 1 d . . P . .
H44 H 1.194416 0.590202 0.431411 0.076 Uiso 0.952(2) 1 calc R U P . .
C45 C 1.0786(4) 0.5569(4) 0.3399(2) 0.0701(13) Uani 0.952(2) 1 d . . P . .
H45 H 1.081677 0.483486 0.342436 0.084 Uiso 0.952(2) 1 calc R U P . .
C46 C 1.0064(4) 0.6018(4) 0.2836(2) 0.0824(14) Uani 0.952(2) 1 d . . P . .
H46 H 0.956421 0.559436 0.248518 0.099 Uiso 0.952(2) 1 calc R U P . .
C47 C 1.0081(4) 0.7097(4) 0.2789(2) 0.0857(16) Uani 0.952(2) 1 d . . P . .
H47 H 0.960687 0.740156 0.239357 0.103 Uiso 0.952(2) 1 calc R U P . .
C48 C 1.0771(4) 0.7735(3) 0.33062(19) 0.0703(13) Uani 0.952(2) 1 d . . P . .
H48 H 1.078996 0.846792 0.326237 0.084 Uiso 0.952(2) 1 calc R U P . .
Cl1 Cl 1.22120(7) 0.80503(8) 0.45707(5) 0.0641(3) Uani 0.952(2) 1 d . . P . .
C49 C 1.2335(2) 0.9320(2) 0.63178(14) 0.0305(6) Uani 0.944(2) 1 d . . P . .
C50 C 1.1761(3) 0.8459(2) 0.65195(17) 0.0447(8) Uani 0.944(2) 1 d . . P . .
H50 H 1.216918 0.789518 0.674046 0.054 Uiso 0.944(2) 1 calc R U P . .
C51 C 1.0597(3) 0.8431(3) 0.6397(2) 0.0629(11) Uani 0.944(2) 1 d . . P . .
H51 H 1.019125 0.784479 0.653294 0.075 Uiso 0.944(2) 1 calc R U P . .
C52 C 1.0020(3) 0.9246(4) 0.60777(19) 0.0676(13) Uani 0.944(2) 1 d . . P . .
H52 H 0.921180 0.921460 0.598839 0.081 Uiso 0.944(2) 1 calc R U P . .
C53 C 1.0592(3) 1.0122(3) 0.58805(16) 0.0592(11) Uani 0.944(2) 1 d . . P . .
H53 H 1.018052 1.068648 0.566276 0.071 Uiso 0.944(2) 1 calc R U P . .
C54 C 1.1784(2) 1.0158(2) 0.60085(14) 0.0371(7) Uani 0.944(2) 1 d . . P . .
H54 H 1.219813 1.074716 0.588435 0.045 Uiso 0.944(2) 1 calc R U P . .
Cl2 Cl 1.38090(6) 0.93315(6) 0.64576(4) 0.0402(2) Uani 0.944(2) 1 d . . P . .
C55 C 0.7144(3) 0.3378(3) 0.13837(19) 0.0359(8) Uani 0.836(3) 1 d D U P A 1
C56 C 0.8168(3) 0.3143(3) 0.1184(2) 0.0393(8) Uani 0.836(3) 1 d D U P A 1
H56 H 0.886904 0.328311 0.150870 0.047 Uiso 0.836(3) 1 calc R U P A 1
C57 C 0.8149(3) 0.2700(3) 0.0504(2) 0.0465(8) Uani 0.836(3) 1 d D U P A 1
H57 H 0.883874 0.254060 0.035134 0.056 Uiso 0.836(3) 1 calc R U P A 1
C58 C 0.7114(4) 0.2491(4) 0.0048(3) 0.0496(11) Uani 0.836(3) 1 d D U P A 1
H58 H 0.710180 0.217404 -0.041527 0.060 Uiso 0.836(3) 1 calc R U P A 1
C59 C 0.6117(3) 0.2727(3) 0.02440(19) 0.0426(8) Uani 0.836(3) 1 d D U P A 1
H59 H 0.541776 0.258726 -0.008235 0.051 Uiso 0.836(3) 1 calc R U P A 1
C60 C 0.6122(3) 0.3173(2) 0.09226(18) 0.0373(8) Uani 0.836(3) 1 d D U P A 1
H60 H 0.542754 0.333520 0.106770 0.045 Uiso 0.836(3) 1 calc R U P A 1
Cl3 Cl 0.71611(9) 0.39535(9) 0.22354(5) 0.0503(3) Uani 0.836(3) 1 d D U P A 1
C61 C 0.5551(19) 0.0212(14) 0.0625(9) 0.0391(18) Uani 0.390(2) 1 d . U P B -2
C62 C 0.4421(17) 0.0445(15) 0.0394(10) 0.0393(19) Uani 0.390(2) 1 d . U P B -2
H62 H 0.400541 0.077084 0.071536 0.047 Uiso 0.390(2) 1 calc R U P B -2
C63 C 0.3899(19) 0.0186(16) -0.0331(7) 0.041(2) Uani 0.390(2) 1 d . U P B -2
H63 H 0.313449 0.034892 -0.051825 0.049 Uiso 0.390(2) 1 calc R U P B -2
C64 C 0.4584(17) -0.0332(13) -0.0765(10) 0.041(2) Uani 0.390(2) 1 d . U P B -2
H64 H 0.424757 -0.053407 -0.124905 0.049 Uiso 0.390(2) 1 calc R U P B -2
C65 C 0.5713(17) -0.0558(15) -0.0518(10) 0.042(2) Uani 0.390(2) 1 d . U P B -2
H65 H 0.615063 -0.090376 -0.081758 0.050 Uiso 0.390(2) 1 calc R U P B -2
C66 C 0.6153(19) -0.0257(16) 0.0172(7) 0.0403(19) Uani 0.390(2) 1 d . U P B -2
H66 H 0.693061 -0.038012 0.035177 0.048 Uiso 0.390(2) 1 calc R U P B -2
Cl4 Cl 0.62002(16) 0.06401(13) 0.15167(9) 0.0386(5) Uani 0.390(2) 1 d . U P B -2
C67 C 0.6474(13) 0.1759(13) 0.0172(10) 0.049(4) Uani 0.154(3) 1 d D U P C 3
C68 C 0.5384(14) 0.2125(15) 0.0130(11) 0.056(4) Uani 0.154(3) 1 d D U P C 3
H68 H 0.516240 0.272640 -0.013508 0.067 Uiso 0.154(3) 1 calc R U P C 3
C69 C 0.4627(15) 0.1599(14) 0.0482(11) 0.057(5) Uani 0.154(3) 1 d D U P C 3
H69 H 0.393126 0.190733 0.052452 0.068 Uiso 0.154(3) 1 calc R U P C 3
C70 C 0.4859(19) 0.0638(16) 0.0774(13) 0.052(5) Uani 0.154(3) 1 d D U P C 3
H70 H 0.428818 0.022713 0.093736 0.062 Uiso 0.154(3) 1 calc R U P C 3
C71 C 0.5935(17) 0.0301(18) 0.0818(14) 0.043(5) Uani 0.154(3) 1 d D U P C 3
H71 H 0.612664 -0.033932 0.104044 0.052 Uiso 0.154(3) 1 calc R U P C 3
C72 C 0.6768(15) 0.0877(13) 0.0544(10) 0.052(4) Uani 0.154(3) 1 d D U P C 3
H72 H 0.752968 0.065730 0.061498 0.062 Uiso 0.154(3) 1 calc R U P C 3
Cl5 Cl 0.7445(6) 0.2431(5) -0.0252(4) 0.057(2) Uani 0.154(3) 1 d D U P C 3
C73 C 0.8406(18) 0.4096(19) 0.2926(10) 0.042(4) Uani 0.098(2) 1 d D U P D 2
C74 C 0.9364(18) 0.3569(19) 0.2820(11) 0.039(4) Uani 0.098(2) 1 d D U P D 2
H74 H 1.001580 0.354334 0.319331 0.046 Uiso 0.098(2) 1 calc R U P D 2
C75 C 0.9327(18) 0.3092(19) 0.2159(11) 0.039(4) Uani 0.098(2) 1 d D U P D 2
H75 H 0.999083 0.276878 0.206865 0.047 Uiso 0.098(2) 1 calc R U P D 2
C76 C 0.8381(19) 0.306(2) 0.1617(13) 0.041(4) Uani 0.098(2) 1 d D U P D 2
H76 H 0.837189 0.264490 0.118965 0.049 Uiso 0.098(2) 1 calc R U P D 2
C77 C 0.745(2) 0.361(2) 0.1690(13) 0.042(4) Uani 0.098(2) 1 d D U P D 2
H77 H 0.680400 0.364969 0.131214 0.050 Uiso 0.098(2) 1 calc R U P D 2
C78 C 0.752(2) 0.411(2) 0.2361(12) 0.044(4) Uani 0.098(2) 1 d D U P D 2
H78 H 0.688883 0.450762 0.243006 0.053 Uiso 0.098(2) 1 calc R U P D 2
Cl6 Cl 0.8344(7) 0.4667(7) 0.3766(5) 0.059(3) Uani 0.098(2) 1 d D U P D 2
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
C11 C1 C2 111.53(16) . . ?
C11 C1 C6 109.78(16) . . ?
C2 C1 C6 108.66(16) . . ?
C11 C1 C7 110.30(16) . . ?
C2 C1 C7 107.84(16) . . ?
C6 C1 C7 108.66(16) . . ?
C1 C2 C3 111.98(16) . . ?
C1 C2 H2A 109.2 . . ?
C3 C2 H2A 109.2 . . ?
C1 C2 H2B 109.2 . . ?
C3 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
C19 C3 C8 113.28(17) . . ?
C19 C3 C2 108.47(16) . . ?
C8 C3 C2 108.22(16) . . ?
C19 C3 C4 109.85(16) . . ?
C8 C3 C4 108.28(16) . . ?
C2 C3 C4 108.64(16) . . ?
C5 C4 C3 111.39(16) . . ?
C5 C4 H4A 109.3 . . ?
C3 C4 H4A 109.3 . . ?
C5 C4 H4B 109.3 . . ?
C3 C4 H4B 109.3 . . ?
H4A C4 H4B 108.0 . . ?
C35 C5 C4 110.96(16) . . ?
C35 C5 C6 112.11(16) . . ?
C4 C5 C6 108.44(16) . . ?
C35 C5 C10 108.42(16) . . ?
C4 C5 C10 108.61(16) . . ?
C6 C5 C10 108.21(16) . . ?
C1 C6 C5 111.80(16) . . ?
C1 C6 H6A 109.3 . . ?
C5 C6 H6A 109.3 . . ?
C1 C6 H6B 109.3 . . ?
C5 C6 H6B 109.3 . . ?
H6A C6 H6B 107.9 . . ?
C9 C7 C1 111.26(16) . . ?
C9 C7 H7A 109.4 . . ?
C1 C7 H7A 109.4 . . ?
C9 C7 H7B 109.4 . . ?
C1 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
C3 C8 C9 111.41(16) . . ?
C3 C8 H8A 109.3 . . ?
C9 C8 H8A 109.3 . . ?
C3 C8 H8B 109.3 . . ?
C9 C8 H8B 109.3 . . ?
H8A C8 H8B 108.0 . . ?
C27 C9 C10 111.63(16) . . ?
C27 C9 C7 109.74(16) . . ?
C10 C9 C7 108.21(16) . . ?
C27 C9 C8 110.40(16) . . ?
C10 C9 C8 107.90(16) . . ?
C7 C9 C8 108.89(16) . . ?
C5 C10 C9 111.81(16) . . ?
C5 C10 H10A 109.3 . . ?
C9 C10 H10A 109.3 . . ?
C5 C10 H10B 109.3 . . ?
C9 C10 H10B 109.3 . . ?
H10A C10 H10B 107.9 . . ?
C16 C11 C12 118.40(19) . . ?
C16 C11 C1 121.56(18) . . ?
C12 C11 C1 120.04(18) . . ?
C13 C12 C11 120.97(19) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
O1 C13 C12 124.59(18) . . ?
O1 C13 C14 115.00(18) . . ?
C12 C13 C14 120.37(19) . . ?
O2 C14 C15 122.71(18) . . ?
O2 C14 C13 118.68(18) . . ?
C15 C14 C13 118.61(19) . . ?
O3 C15 C14 114.23(18) . . ?
O3 C15 C16 124.52(19) . . ?
C14 C15 C16 121.23(19) . . ?
C15 C16 C11 120.41(19) . . ?
C15 C16 H16 119.8 . . ?
C11 C16 H16 119.8 . . ?
O1 C17 H17A 109.5 . . ?
O1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O3 C18 H18A 109.5 . . ?
O3 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O3 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C24 C19 C20 118.57(19) . . ?
C24 C19 C3 122.48(18) . . ?
C20 C19 C3 118.88(18) . . ?
C21 C20 C19 120.5(2) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
O4 C21 C22 113.74(18) . . ?
O4 C21 C20 125.45(19) . . ?
C22 C21 C20 120.76(19) . . ?
O5 C22 C21 122.04(19) . . ?
O5 C22 C23 118.63(19) . . ?
C21 C22 C23 119.27(19) . . ?
O6 C23 C22 114.91(18) . . ?
O6 C23 C24 124.7(2) . . ?
C22 C23 C24 120.4(2) . . ?
C19 C24 C23 120.4(2) . . ?
C19 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
O4 C25 H25A 109.5 . . ?
O4 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
O4 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O6 C26 H26A 109.5 . . ?
O6 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O6 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C32 C27 C28 118.36(19) . . ?
C32 C27 C9 121.53(18) . . ?
C28 C27 C9 120.09(18) . . ?
C29 C28 C27 120.82(19) . . ?
C29 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
O7 C29 C28 124.92(19) . . ?
O7 C29 C30 114.48(18) . . ?
C28 C29 C30 120.60(19) . . ?
O8 C30 C31 122.68(18) . . ?
O8 C30 C29 119.04(18) . . ?
C31 C30 C29 118.28(19) . . ?
O9 C31 C30 114.09(17) . . ?
O9 C31 C32 124.53(18) . . ?
C30 C31 C32 121.37(19) . . ?
C31 C32 C27 120.54(19) . . ?
C31 C32 H32 119.7 . . ?
C27 C32 H32 119.7 . . ?
O7 C33 H33A 109.5 . . ?
O7 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
O7 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O9 C34 H34A 109.5 . . ?
O9 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
O9 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C40 C35 C36 118.25(18) . . ?
C40 C35 C5 121.88(18) . . ?
C36 C35 C5 119.73(18) . . ?
C37 C36 C35 120.57(19) . . ?
C37 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
O10 C37 C36 124.63(18) . . ?
O10 C37 C38 114.56(17) . . ?
C36 C37 C38 120.78(19) . . ?
O11 C38 C37 122.15(18) . . ?
O11 C38 C39 118.96(18) . . ?
C37 C38 C39 118.81(18) . . ?
O12 C39 C40 124.25(19) . . ?
O12 C39 C38 115.32(18) . . ?
C40 C39 C38 120.43(19) . . ?
C39 C40 C35 121.13(19) . . ?
C39 C40 H40 119.4 . . ?
C35 C40 H40 119.4 . . ?
O10 C41 H41A 109.5 . . ?
O10 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
O10 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O12 C42 H42A 109.5 . . ?
O12 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
O12 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C13 O1 C17 117.92(16) . . ?
C14 O2 H2 109.5 . . ?
C15 O3 C18 117.28(16) . . ?
C21 O4 C25 117.32(17) . . ?
C22 O5 H5 109.5 . . ?
C23 O6 C26 117.21(18) . . ?
C29 O7 C33 117.35(18) . . ?
C30 O8 H8 109.5 . . ?
C31 O9 C34 117.19(16) . . ?
C37 O10 C41 117.22(16) . . ?
C38 O11 H11 109.5 . . ?
C39 O12 C42 116.87(17) . . ?
C48 C43 C44 120.9(4) . . ?
C48 C43 Cl1 119.7(3) . . ?
C44 C43 Cl1 119.4(3) . . ?
C45 C44 C43 120.6(3) . . ?
C45 C44 H44 119.7 . . ?
C43 C44 H44 119.7 . . ?
C44 C45 C46 119.2(4) . . ?
C44 C45 H45 120.4 . . ?
C46 C45 H45 120.4 . . ?
C45 C46 C47 119.2(5) . . ?
C45 C46 H46 120.4 . . ?
C47 C46 H46 120.4 . . ?
C48 C47 C46 121.6(4) . . ?
C48 C47 H47 119.2 . . ?
C46 C47 H47 119.2 . . ?
C43 C48 C47 118.3(4) . . ?
C43 C48 H48 120.9 . . ?
C47 C48 H48 120.9 . . ?
C54 C49 C50 122.5(3) . . ?
C54 C49 Cl2 118.9(2) . . ?
C50 C49 Cl2 118.5(2) . . ?
C51 C50 C49 119.1(3) . . ?
C51 C50 H50 120.5 . . ?
C49 C50 H50 120.5 . . ?
C52 C51 C50 119.9(4) . . ?
C52 C51 H51 120.0 . . ?
C50 C51 H51 120.0 . . ?
C51 C52 C53 121.4(3) . . ?
C51 C52 H52 119.3 . . ?
C53 C52 H52 119.3 . . ?
C52 C53 C54 118.9(4) . . ?
C52 C53 H53 120.5 . . ?
C54 C53 H53 120.5 . . ?
C49 C54 C53 118.2(3) . . ?
C49 C54 H54 120.9 . . ?
C53 C54 H54 120.9 . . ?
C60 C55 C56 121.4(3) . . ?
C60 C55 Cl3 119.6(3) . . ?
C56 C55 Cl3 119.0(3) . . ?
C57 C56 C55 118.7(3) . . ?
C57 C56 H56 120.6 . . ?
C55 C56 H56 120.6 . . ?
C58 C57 C56 119.2(4) . . ?
C58 C57 H57 120.4 . . ?
C56 C57 H57 120.4 . . ?
C59 C58 C57 121.8(4) . . ?
C59 C58 H58 119.1 . . ?
C57 C58 H58 119.1 . . ?
C58 C59 C60 119.7(4) . . ?
C58 C59 H59 120.2 . . ?
C60 C59 H59 120.2 . . ?
C55 C60 C59 119.2(3) . . ?
C55 C60 H60 120.4 . . ?
C59 C60 H60 120.4 . . ?
C66 C61 C62 121.3(11) . . ?
C66 C61 Cl4 121.6(13) . . ?
C62 C61 Cl4 116.9(10) . . ?
C61 C62 C63 118.6(9) . . ?
C61 C62 H62 120.7 . . ?
C63 C62 H62 120.7 . . ?
C62 C63 C64 116.4(14) . . ?
C62 C63 H63 121.8 . . ?
C64 C63 H63 121.8 . . ?
C65 C64 C63 123.6(13) . . ?
C65 C64 H64 118.2 . . ?
C63 C64 H64 118.2 . . ?
C66 C65 C64 116.0(11) . . ?
C66 C65 H65 122.0 . . ?
C64 C65 H65 122.0 . . ?
C65 C66 C61 124.0(15) . . ?
C65 C66 H66 118.0 . . ?
C61 C66 H66 118.0 . . ?
C72 C67 C68 119.6(13) . . ?
C72 C67 Cl5 121.0(12) . . ?
C68 C67 Cl5 119.4(11) . . ?
C69 C68 C67 118.9(14) . . ?
C69 C68 H68 120.5 . . ?
C67 C68 H68 120.5 . . ?
C70 C69 C68 121.7(15) . . ?
C70 C69 H69 119.2 . . ?
C68 C69 H69 119.2 . . ?
C71 C70 C69 117.6(16) . . ?
C71 C70 H70 121.2 . . ?
C69 C70 H70 121.2 . . ?
C70 C71 C72 121.7(16) . . ?
C70 C71 H71 119.2 . . ?
C72 C71 H71 119.2 . . ?
C67 C72 C71 119.4(15) . . ?
C67 C72 H72 120.3 . . ?
C71 C72 H72 120.3 . . ?
C78 C73 C74 117.7(16) . . ?
C78 C73 Cl6 121.7(15) . . ?
C74 C73 Cl6 120.6(14) . . ?
C75 C74 C73 117.4(16) . . ?
C75 C74 H74 121.3 . . ?
C73 C74 H74 121.3 . . ?
C74 C75 C76 123.4(18) . . ?
C74 C75 H75 118.3 . . ?
C76 C75 H75 118.3 . . ?
C77 C76 C75 120.4(19) . . ?
C77 C76 H76 119.8 . . ?
C75 C76 H76 119.8 . . ?
C76 C77 C78 114.7(19) . . ?
C76 C77 H77 122.6 . . ?
C78 C77 H77 122.6 . . ?
C73 C78 C77 126(2) . . ?
C73 C78 H78 117.0 . . ?
C77 C78 H78 117.0 . . ?
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
C1 C11 1.532(3) . ?
C1 C2 1.535(3) . ?
C1 C6 1.536(3) . ?
C1 C7 1.547(3) . ?
C2 C3 1.542(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C19 1.531(3) . ?
C3 C8 1.539(3) . ?
C3 C4 1.545(3) . ?
C4 C5 1.537(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C35 1.527(3) . ?
C5 C6 1.538(3) . ?
C5 C10 1.542(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C9 1.544(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.549(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C27 1.535(3) . ?
C9 C10 1.542(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C16 1.394(3) . ?
C11 C12 1.397(3) . ?
C12 C13 1.386(3) . ?
C12 H12 0.9500 . ?
C13 O1 1.371(2) . ?
C13 C14 1.396(3) . ?
C14 O2 1.372(2) . ?
C14 C15 1.386(3) . ?
C15 O3 1.379(2) . ?
C15 C16 1.387(3) . ?
C16 H16 0.9500 . ?
C17 O1 1.437(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 O3 1.425(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C24 1.394(3) . ?
C19 C20 1.399(3) . ?
C20 C21 1.387(3) . ?
C20 H20 0.9500 . ?
C21 O4 1.372(2) . ?
C21 C22 1.383(3) . ?
C22 O5 1.380(2) . ?
C22 C23 1.387(3) . ?
C23 O6 1.370(3) . ?
C23 C24 1.396(3) . ?
C24 H24 0.9500 . ?
C25 O4 1.428(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 O6 1.419(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C32 1.387(3) . ?
C27 C28 1.397(3) . ?
C28 C29 1.388(3) . ?
C28 H28 0.9500 . ?
C29 O7 1.376(3) . ?
C29 C30 1.393(3) . ?
C30 O8 1.370(2) . ?
C30 C31 1.385(3) . ?
C31 O9 1.382(2) . ?
C31 C32 1.387(3) . ?
C32 H32 0.9500 . ?
C33 O7 1.423(3) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 O9 1.422(3) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C40 1.389(3) . ?
C35 C36 1.403(3) . ?
C36 C37 1.388(3) . ?
C36 H36 0.9500 . ?
C37 O10 1.373(2) . ?
C37 C38 1.389(3) . ?
C38 O11 1.372(2) . ?
C38 C39 1.394(3) . ?
C39 O12 1.369(2) . ?
C39 C40 1.389(3) . ?
C40 H40 0.9500 . ?
C41 O10 1.432(3) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 O12 1.429(3) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
O2 H2 0.8400 . ?
O5 H5 0.8400 . ?
O8 H8 0.8400 . ?
O11 H11 0.8400 . ?
C43 C48 1.368(4) . ?
C43 C44 1.395(5) . ?
C43 Cl1 1.722(4) . ?
C44 C45 1.378(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.388(5) . ?
C45 H45 0.9500 . ?
C46 C47 1.394(6) . ?
C46 H46 0.9500 . ?
C47 C48 1.385(6) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C54 1.370(4) . ?
C49 C50 1.382(4) . ?
C49 Cl2 1.734(3) . ?
C50 C51 1.368(5) . ?
C50 H50 0.9500 . ?
C51 C52 1.366(6) . ?
C51 H51 0.9500 . ?
C52 C53 1.394(6) . ?
C52 H52 0.9500 . ?
C53 C54 1.401(4) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C60 1.374(4) . ?
C55 C56 1.388(5) . ?
C55 Cl3 1.744(4) . ?
C56 C57 1.383(5) . ?
C56 H56 0.9500 . ?
C57 C58 1.383(6) . ?
C57 H57 0.9500 . ?
C58 C59 1.355(6) . ?
C58 H58 0.9500 . ?
C59 C60 1.385(5) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 C66 1.356(19) . ?
C61 C62 1.39(2) . ?
C61 Cl4 1.778(17) . ?
C62 C63 1.414(18) . ?
C62 H62 0.9500 . ?
C63 C64 1.430(18) . ?
C63 H63 0.9500 . ?
C64 C65 1.389(19) . ?
C64 H64 0.9500 . ?
C65 C66 1.348(18) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 C72 1.371(15) . ?
C67 C68 1.392(15) . ?
C67 Cl5 1.745(13) . ?
C68 C69 1.386(16) . ?
C68 H68 0.9500 . ?
C69 C70 1.383(17) . ?
C69 H69 0.9500 . ?
C70 C71 1.362(17) . ?
C70 H70 0.9500 . ?
C71 C72 1.404(17) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C73 C78 1.355(17) . ?
C73 C74 1.395(17) . ?
C73 Cl6 1.741(15) . ?
C74 C75 1.365(17) . ?
C74 H74 0.9500 . ?
C75 C76 1.374(17) . ?
C75 H75 0.9500 . ?
C76 C77 1.373(18) . ?
C76 H76 0.9500 . ?
C77 C78 1.390(18) . ?
C77 H77 0.9500 . ?
C78 H78 0.9500 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O2 H2 O5 0.84 2.17 2.960(2) 156.8 2_676 yes
O5 H5 O4 0.84 2.24 2.669(2) 111.8 . yes
O8 H8 O9 0.84 2.26 2.691(2) 112.5 . yes
O8 H8 O11 0.84 2.04 2.808(2) 151.8 2_665 yes
O11 H11 O1 0.84 1.98 2.777(2) 157.7 1_545 yes
O11 H11 O2 0.84 2.59 3.160(2) 125.7 1_545 yes
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
C11 C1 C2 C3 178.85(16) . . . . ?
C6 C1 C2 C3 57.7(2) . . . . ?
C7 C1 C2 C3 -59.9(2) . . . . ?
C1 C2 C3 C19 -177.08(16) . . . . ?
C1 C2 C3 C8 59.7(2) . . . . ?
C1 C2 C3 C4 -57.7(2) . . . . ?
C19 C3 C4 C5 176.69(16) . . . . ?
C8 C3 C4 C5 -59.1(2) . . . . ?
C2 C3 C4 C5 58.2(2) . . . . ?
C3 C4 C5 C35 177.65(16) . . . . ?
C3 C4 C5 C6 -58.8(2) . . . . ?
C3 C4 C5 C10 58.6(2) . . . . ?
C11 C1 C6 C5 179.41(16) . . . . ?
C2 C1 C6 C5 -58.4(2) . . . . ?
C7 C1 C6 C5 58.7(2) . . . . ?
C35 C5 C6 C1 -178.10(16) . . . . ?
C4 C5 C6 C1 59.1(2) . . . . ?
C10 C5 C6 C1 -58.6(2) . . . . ?
C11 C1 C7 C9 -178.96(16) . . . . ?
C2 C1 C7 C9 59.0(2) . . . . ?
C6 C1 C7 C9 -58.6(2) . . . . ?
C19 C3 C8 C9 -178.38(16) . . . . ?
C2 C3 C8 C9 -58.1(2) . . . . ?
C4 C3 C8 C9 59.5(2) . . . . ?
C1 C7 C9 C27 -179.41(16) . . . . ?
C1 C7 C9 C10 58.6(2) . . . . ?
C1 C7 C9 C8 -58.5(2) . . . . ?
C3 C8 C9 C27 178.61(16) . . . . ?
C3 C8 C9 C10 -59.2(2) . . . . ?
C3 C8 C9 C7 58.1(2) . . . . ?
C35 C5 C10 C9 -179.34(16) . . . . ?
C4 C5 C10 C9 -58.7(2) . . . . ?
C6 C5 C10 C9 58.8(2) . . . . ?
C27 C9 C10 C5 -179.91(16) . . . . ?
C7 C9 C10 C5 -59.0(2) . . . . ?
C8 C9 C10 C5 58.6(2) . . . . ?
C2 C1 C11 C16 4.0(3) . . . . ?
C6 C1 C11 C16 124.5(2) . . . . ?
C7 C1 C11 C16 -115.8(2) . . . . ?
C2 C1 C11 C12 -175.94(18) . . . . ?
C6 C1 C11 C12 -55.5(2) . . . . ?
C7 C1 C11 C12 64.3(2) . . . . ?
C16 C11 C12 C13 0.1(3) . . . . ?
C1 C11 C12 C13 180.00(18) . . . . ?
C11 C12 C13 O1 178.13(19) . . . . ?
C11 C12 C13 C14 0.4(3) . . . . ?
O1 C13 C14 O2 0.5(3) . . . . ?
C12 C13 C14 O2 178.35(18) . . . . ?
O1 C13 C14 C15 -178.93(18) . . . . ?
C12 C13 C14 C15 -1.0(3) . . . . ?
O2 C14 C15 O3 0.2(3) . . . . ?
C13 C14 C15 O3 179.56(18) . . . . ?
O2 C14 C15 C16 -178.25(19) . . . . ?
C13 C14 C15 C16 1.1(3) . . . . ?
O3 C15 C16 C11 -178.87(19) . . . . ?
C14 C15 C16 C11 -0.6(3) . . . . ?
C12 C11 C16 C15 0.0(3) . . . . ?
C1 C11 C16 C15 -179.93(18) . . . . ?
C8 C3 C19 C24 1.9(3) . . . . ?
C2 C3 C19 C24 -118.2(2) . . . . ?
C4 C3 C19 C24 123.2(2) . . . . ?
C8 C3 C19 C20 178.68(17) . . . . ?
C2 C3 C19 C20 58.5(2) . . . . ?
C4 C3 C19 C20 -60.1(2) . . . . ?
C24 C19 C20 C21 2.4(3) . . . . ?
C3 C19 C20 C21 -174.51(18) . . . . ?
C19 C20 C21 O4 176.31(18) . . . . ?
C19 C20 C21 C22 -1.0(3) . . . . ?
O4 C21 C22 O5 -1.6(3) . . . . ?
C20 C21 C22 O5 176.00(19) . . . . ?
O4 C21 C22 C23 -178.71(19) . . . . ?
C20 C21 C22 C23 -1.1(3) . . . . ?
O5 C22 C23 O6 3.3(3) . . . . ?
C21 C22 C23 O6 -179.54(19) . . . . ?
O5 C22 C23 C24 -175.38(19) . . . . ?
C21 C22 C23 C24 1.8(3) . . . . ?
C20 C19 C24 C23 -1.7(3) . . . . ?
C3 C19 C24 C23 175.11(19) . . . . ?
O6 C23 C24 C19 -178.9(2) . . . . ?
C22 C23 C24 C19 -0.4(3) . . . . ?
C10 C9 C27 C32 -1.8(3) . . . . ?
C7 C9 C27 C32 -121.8(2) . . . . ?
C8 C9 C27 C32 118.2(2) . . . . ?
C10 C9 C27 C28 176.98(18) . . . . ?
C7 C9 C27 C28 57.0(2) . . . . ?
C8 C9 C27 C28 -63.0(2) . . . . ?
C32 C27 C28 C29 0.8(3) . . . . ?
C9 C27 C28 C29 -178.04(19) . . . . ?
C27 C28 C29 O7 179.1(2) . . . . ?
C27 C28 C29 C30 -0.2(3) . . . . ?
O7 C29 C30 O8 0.7(3) . . . . ?
C28 C29 C30 O8 -179.89(19) . . . . ?
O7 C29 C30 C31 -179.00(19) . . . . ?
C28 C29 C30 C31 0.4(3) . . . . ?
O8 C30 C31 O9 -1.6(3) . . . . ?
C29 C30 C31 O9 178.11(18) . . . . ?
O8 C30 C31 C32 179.18(19) . . . . ?
C29 C30 C31 C32 -1.1(3) . . . . ?
O9 C31 C32 C27 -177.43(19) . . . . ?
C30 C31 C32 C27 1.7(3) . . . . ?
C28 C27 C32 C31 -1.5(3) . . . . ?
C9 C27 C32 C31 177.31(18) . . . . ?
C4 C5 C35 C40 134.74(19) . . . . ?
C6 C5 C35 C40 13.3(3) . . . . ?
C10 C5 C35 C40 -106.1(2) . . . . ?
C4 C5 C35 C36 -49.6(2) . . . . ?
C6 C5 C35 C36 -171.01(17) . . . . ?
C10 C5 C35 C36 69.6(2) . . . . ?
C40 C35 C36 C37 0.5(3) . . . . ?
C5 C35 C36 C37 -175.31(18) . . . . ?
C35 C36 C37 O10 177.23(18) . . . . ?
C35 C36 C37 C38 -0.8(3) . . . . ?
O10 C37 C38 O11 -0.2(3) . . . . ?
C36 C37 C38 O11 178.05(18) . . . . ?
O10 C37 C38 C39 -176.84(17) . . . . ?
C36 C37 C38 C39 1.4(3) . . . . ?
O11 C38 C39 O12 1.2(3) . . . . ?
C37 C38 C39 O12 178.00(18) . . . . ?
O11 C38 C39 C40 -178.49(18) . . . . ?
C37 C38 C39 C40 -1.7(3) . . . . ?
O12 C39 C40 C35 -178.21(19) . . . . ?
C38 C39 C40 C35 1.5(3) . . . . ?
C36 C35 C40 C39 -0.9(3) . . . . ?
C5 C35 C40 C39 174.88(18) . . . . ?
C12 C13 O1 C17 7.5(3) . . . . ?
C14 C13 O1 C17 -174.71(18) . . . . ?
C14 C15 O3 C18 -178.41(18) . . . . ?
C16 C15 O3 C18 0.0(3) . . . . ?
C22 C21 O4 C25 -178.59(19) . . . . ?
C20 C21 O4 C25 3.9(3) . . . . ?
C22 C23 O6 C26 177.9(2) . . . . ?
C24 C23 O6 C26 -3.5(3) . . . . ?
C28 C29 O7 C33 -2.9(3) . . . . ?
C30 C29 O7 C33 176.4(2) . . . . ?
C30 C31 O9 C34 173.30(18) . . . . ?
C32 C31 O9 C34 -7.5(3) . . . . ?
C36 C37 O10 C41 18.2(3) . . . . ?
C38 C37 O10 C41 -163.70(18) . . . . ?
C40 C39 O12 C42 13.6(3) . . . . ?
C38 C39 O12 C42 -166.06(19) . . . . ?
C48 C43 C44 C45 -3.0(5) . . . . ?
Cl1 C43 C44 C45 176.3(3) . . . . ?
C43 C44 C45 C46 -1.0(5) . . . . ?
C44 C45 C46 C47 3.5(5) . . . . ?
C45 C46 C47 C48 -2.3(6) . . . . ?
C44 C43 C48 C47 4.3(5) . . . . ?
Cl1 C43 C48 C47 -175.0(3) . . . . ?
C46 C47 C48 C43 -1.6(6) . . . . ?
C54 C49 C50 C51 1.1(4) . . . . ?
Cl2 C49 C50 C51 -178.5(2) . . . . ?
C49 C50 C51 C52 0.1(5) . . . . ?
C50 C51 C52 C53 -0.9(5) . . . . ?
C51 C52 C53 C54 0.5(5) . . . . ?
C50 C49 C54 C53 -1.4(4) . . . . ?
Cl2 C49 C54 C53 178.2(2) . . . . ?
C52 C53 C54 C49 0.6(4) . . . . ?
C60 C55 C56 C57 0.4(5) . . . . ?
Cl3 C55 C56 C57 -179.1(3) . . . . ?
C55 C56 C57 C58 -0.9(5) . . . . ?
C56 C57 C58 C59 1.3(6) . . . . ?
C57 C58 C59 C60 -1.1(6) . . . . ?
C56 C55 C60 C59 -0.3(5) . . . . ?
Cl3 C55 C60 C59 179.2(2) . . . . ?
C58 C59 C60 C55 0.6(5) . . . . ?
C66 C61 C62 C63 -0.2(18) . . . . ?
Cl4 C61 C62 C63 175.3(11) . . . . ?
C61 C62 C63 C64 1.9(16) . . . . ?
C62 C63 C64 C65 -1.9(17) . . . . ?
C63 C64 C65 C66 0.0(17) . . . . ?
C64 C65 C66 C61 2.0(18) . . . . ?
C62 C61 C66 C65 -1.9(18) . . . . ?
Cl4 C61 C66 C65 -177.2(12) . . . . ?
C72 C67 C68 C69 2(3) . . . . ?
Cl5 C67 C68 C69 -178.6(17) . . . . ?
C67 C68 C69 C70 -10(3) . . . . ?
C68 C69 C70 C71 11(4) . . . . ?
C69 C70 C71 C72 -3(4) . . . . ?
C68 C67 C72 C71 6(3) . . . . ?
Cl5 C67 C72 C71 -173.9(19) . . . . ?
C70 C71 C72 C67 -5(4) . . . . ?
C78 C73 C74 C75 -1(4) . . . . ?
Cl6 C73 C74 C75 176(2) . . . . ?
C73 C74 C75 C76 -4(4) . . . . ?
C74 C75 C76 C77 7(4) . . . . ?
C75 C76 C77 C78 -5(3) . . . . ?
C74 C73 C78 C77 3(3) . . . . ?
Cl6 C73 C78 C77 -174.4(18) . . . . ?
C76 C77 C78 C73 -0.1(3) . . . . ?
