#------------------------------------------------------------------------------
#$Date: 2025-04-03 07:32:21 +0200 (Thu 03 de Apr de 2025) $
#$Revision: 298703 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/84/7128407.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_7128407
loop_
_publ_author_name
'Li, Zheng'
'Li, Lu'
'Wang, Yan'
'Yang, Ying-Wei'
_publ_section_title
;
 Pillararene-enriched linear conjugated polymer materials with
 thiazolo[5,4-d]thiazole linkages for photocatalysis.
;
_journal_issue                   53
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6546
_journal_page_last               6549
_journal_paper_doi               10.1039/d1cc02373j
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C57 H54 O10, C H Cl3, C6 H14'
_chemical_formula_sum            'C64 H69 Cl3 O10'
_chemical_formula_weight         1104.54
_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
_atom_sites_solution_primary     direct
_audit_creation_date             2021-03-01
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-03-01 deposited with the CCDC.	2021-06-02 downloaded from the CCDC.
;
_cell_angle_alpha                84.6388(14)
_cell_angle_beta                 89.2490(14)
_cell_angle_gamma                88.2990(12)
_cell_formula_units_Z            2
_cell_length_a                   12.0838(7)
_cell_length_b                   15.3449(9)
_cell_length_c                   16.0627(10)
_cell_measurement_reflns_used    2804
_cell_measurement_temperature    298
_cell_measurement_theta_max      22.811
_cell_measurement_theta_min      2.201
_cell_volume                     2963.9(3)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'CCD Area Detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_unetI/netI     0.0895
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            16545
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.382
_diffrn_reflns_theta_min         1.686
_exptl_absorpt_coefficient_mu    0.212
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_description       block
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.559
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     692
_refine_ls_number_reflns         11749
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.2327
_refine_ls_R_factor_gt           0.1064
_refine_ls_shift/su_max          0.049
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1904P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2870
_refine_ls_wR_factor_ref         0.3827
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4171
_reflns_number_total             11749
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc02373j2.cif
_cod_data_source_block           k020m
_cod_depositor_comments
;
          Adding full bibliography for 7128407.cif.

2025-03-31
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C128 H138 Cl6 O20'
_cod_original_formula_weight         2209.08
_cod_original_formula_moiety         '2(C57 H54 O10), 2(C H Cl3), 2(C6 H14)'
_cod_original_formula_units_Z            1
_cod_database_code               7128407
_shelx_shelxl_version_number     2018/3
_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_max   0.998
_shelx_estimated_absorpt_t_min   0.994
_olex2_refinement_description
;
1. Restrained distances
 C1AA-C50
 1.5 with sigma of 0.02
 H50A-C50
 0.96 with sigma of 0.02
 C50-H50B
 0.96 with sigma of 0.02
 C50-H50C
 0.96 with sigma of 0.02
 C0AA-O8
 1 with sigma of 0.02
 C65-C78
 1.5 with sigma of 0.02
 C78-C65
 1.6 with sigma of 0.02
2.a Ternary CH refined with riding coordinates:
 C70(H70)
2.b Secondary CH2 refined with riding coordinates:
 C39(H39A,H39B), C41(H41A,H41B), C42(H42A,H42B), C43(H43A,H43B), C45(H45A,
 H45B), C53(H53A,H53B), C65(H65A,H65B), C78(H78A,H78B), C1AA(H1AA,H1AB)
2.c Me refined with riding coordinates and stretchable bonds:
 C50(H50A,H50B,H50C)
2.d Aromatic/amide H refined with riding coordinates:
 C18(H18), C21(H21), C22(H22), C24(H24), C28(H28), C31(H31), C32(H32),
 C33(H33), C35(H35), C36(H36), C48(H48), C56(H56), C63(H63), C66(H66), C68(H68),
  C59(H59), C67(H67), C71(H71), C72(H72), C0AA(H0AA)
2.e Fitted hexagon refined as free rotating group:
 C68(C47,C59,C67,C62,C71)
2.f Idealised Me refined as rotating group:
 C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C54(H54A,H54B,H54C), C55(H55A,H55B,
 H55C), C58(H58A,H58B,H58C), C60(H60A,H60B,H60C), C61(H61A,H61B,H61C), C64(H64A,
 H64B,H64C), C74(H74A,H74B,H74C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
O1 O 0.7219(3) 0.5078(3) 0.0237(3) 0.0820(11) Uani 1 1 d . . . . .
O2 O 1.0716(3) 0.6470(3) 0.1022(3) 0.0836(12) Uani 1 1 d . . . . .
O3 O 0.9689(3) 0.9777(3) 0.1507(3) 0.0855(12) Uani 1 1 d . . . . .
C4 C 0.6396(4) 0.6461(4) -0.0177(3) 0.0611(13) Uani 1 1 d . . . . .
C5 C 1.0423(4) 0.8366(4) 0.1924(4) 0.0620(14) Uani 1 1 d . . . . .
C6 C 0.6355(4) 0.5689(4) 0.0316(3) 0.0650(14) Uani 1 1 d . . . . .
O7 O 0.3779(3) 0.7494(3) 0.0499(3) 0.0972(14) Uani 1 1 d . . . . .
C8 C 0.9972(4) 0.7859(4) 0.0533(3) 0.0603(13) Uani 1 1 d . . . . .
C9 C 0.9612(4) 0.8466(4) 0.3553(3) 0.0654(14) Uani 1 1 d . . . . .
O10 O 1.0324(3) 0.7070(3) 0.3965(3) 0.0900(12) Uani 1 1 d . . . . .
C11 C 0.4600(4) 0.6134(4) 0.0932(3) 0.0628(14) Uani 1 1 d . . . . .
C12 C 0.8356(4) 0.8003(4) -0.0335(3) 0.0669(14) Uani 1 1 d . . . . .
O13 O 0.7530(3) 0.8486(3) -0.0780(3) 0.0910(13) Uani 1 1 d . . . . .
O14 O 0.7267(4) 0.9599(3) 0.4239(3) 0.0949(13) Uani 1 1 d . . . . .
C15 C 1.0179(4) 0.7723(4) 0.3324(4) 0.0635(14) Uani 1 1 d . . . . .
C16 C 0.9911(4) 0.6956(4) 0.0540(3) 0.0621(14) Uani 1 1 d . . . . .
C17 C 0.9845(4) 0.9113(3) 0.2144(4) 0.0632(14) Uani 1 1 d . . . . .
C18 C 0.6015(5) 0.8374(4) 0.4539(3) 0.0719(15) Uani 1 1 d . . . . .
H18 H 0.540273 0.875382 0.446893 0.086 Uiso 1 1 calc R . . . .
O19 O 0.6602(3) 0.6063(3) 0.5008(3) 0.0923(13) Uani 1 1 d . . . . .
C20 C 0.8294(4) 0.7095(4) -0.0323(3) 0.0647(14) Uani 1 1 d . . . . .
C21 C 0.9451(4) 0.9161(3) 0.2939(4) 0.0638(14) Uani 1 1 d . . . . .
H21 H 0.906803 0.966439 0.307312 0.077 Uiso 1 1 calc R . . . .
C22 C 1.0597(4) 0.7675(4) 0.2546(4) 0.0627(14) Uani 1 1 d . . . . .
H22 H 1.100423 0.717923 0.242213 0.075 Uiso 1 1 calc R . . . .
C23 C 0.4653(4) 0.6898(4) 0.0432(4) 0.0662(14) Uani 1 1 d . . . . .
C24 C 0.3595(4) 0.7055(4) 0.2579(4) 0.0719(16) Uani 1 1 d . . . . .
H24 H 0.326619 0.743283 0.216167 0.086 Uiso 1 1 calc R . . . .
C25 C 0.5854(4) 0.7487(4) 0.4724(3) 0.0655(14) Uani 1 1 d . . . . .
C26 C 0.8003(4) 0.8169(4) 0.4550(3) 0.0675(14) Uani 1 1 d . . . . .
C27 C 0.3803(4) 0.7372(4) 0.3353(4) 0.0698(15) Uani 1 1 d . . . . .
C28 C 0.9189(5) 0.8367(4) 0.0082(3) 0.0669(15) Uani 1 1 d . . . . .
H28 H 0.922374 0.897367 0.005923 0.080 Uiso 1 1 calc R . . . .
C29 C 0.4332(4) 0.6812(4) 0.3976(4) 0.0676(15) Uani 1 1 d . . . . .
C30 C 0.7069(5) 0.8709(4) 0.4456(3) 0.0688(15) Uani 1 1 d . . . . .
C31 C 0.9091(4) 0.6589(4) 0.0116(4) 0.0666(15) Uani 1 1 d . . . . .
H31 H 0.907251 0.598308 0.012520 0.080 Uiso 1 1 calc R . . . .
C32 C 0.7841(4) 0.7294(4) 0.4747(3) 0.0704(15) Uani 1 1 d . . . . .
H32 H 0.845639 0.691966 0.482883 0.084 Uiso 1 1 calc R . . . .
C33 C 0.5529(4) 0.7073(4) -0.0135(4) 0.0699(15) Uani 1 1 d . . . . .
H33 H 0.553100 0.759492 -0.047986 0.084 Uiso 1 1 calc R . . . .
C34 C 0.6797(5) 0.6945(4) 0.4828(3) 0.0723(15) Uani 1 1 d . . . . .
C35 C 0.5470(4) 0.5509(4) 0.0871(3) 0.0663(14) Uani 1 1 d . . . . .
H35 H 0.545634 0.497675 0.119985 0.080 Uiso 1 1 calc R . . . .
C36 C 0.4566(5) 0.5965(4) 0.3798(4) 0.0756(16) Uani 1 1 d . . . . .
H36 H 0.491346 0.558976 0.420868 0.091 Uiso 1 1 calc R . . . .
C37 C 0.4323(5) 0.5629(4) 0.3049(4) 0.0722(15) Uani 1 1 d . . . . .
C38 C 0.3376(4) 0.8275(4) 0.3462(4) 0.0731(16) Uani 1 1 d . . . . .
C39 C 1.0826(4) 0.8288(3) 0.1040(3) 0.0646(14) Uani 1 1 d . . . . .
H39A H 1.151130 0.794184 0.105105 0.078 Uiso 1 1 calc R . . . .
H39B H 1.097628 0.886583 0.077263 0.078 Uiso 1 1 calc R . . . .
C40 C 0.3862(4) 0.6199(4) 0.2411(3) 0.0653(14) Uani 1 1 d . . . . .
C41 C 0.3653(4) 0.5932(4) 0.1534(3) 0.0712(15) Uani 1 1 d . . . . .
H41A H 0.352471 0.530888 0.157198 0.085 Uiso 1 1 calc R . . . .
H41B H 0.298818 0.623570 0.131572 0.085 Uiso 1 1 calc R . . . .
C42 C 0.9167(4) 0.8518(4) 0.4431(4) 0.0777(16) Uani 1 1 d . . . . .
H42A H 0.915867 0.912378 0.455944 0.093 Uiso 1 1 calc R . . . .
H42B H 0.965931 0.818580 0.482198 0.093 Uiso 1 1 calc R . . . .
C43 C 0.7373(4) 0.6672(4) -0.0761(3) 0.0727(15) Uani 1 1 d . . . . .
H43A H 0.765789 0.613719 -0.097266 0.087 Uiso 1 1 calc R . . . .
H43B H 0.712377 0.706515 -0.123368 0.087 Uiso 1 1 calc R . . . .
Cl44 Cl -0.1094(4) 1.2201(3) 0.3503(3) 0.2452(18) Uani 1 1 d . . . A 1
C45 C 0.4700(4) 0.7131(4) 0.4792(3) 0.0735(15) Uani 1 1 d . . . . .
H45A H 0.418551 0.758525 0.494970 0.088 Uiso 1 1 calc R . . . .
H45B H 0.468361 0.664942 0.522834 0.088 Uiso 1 1 calc R . . . .
Cl46 Cl -0.0022(5) 1.2982(3) 0.2107(3) 0.284(3) Uani 1 1 d . . . A 1
C48 C 0.2572(5) 0.8430(5) 0.4041(4) 0.0870(19) Uani 1 1 d . . . . .
H48 H 0.233317 0.796999 0.441211 0.104 Uiso 1 1 calc R . . . .
Cl49 Cl -0.0214(5) 1.3849(3) 0.3584(3) 0.296(3) Uani 1 1 d . . . A 1
C51 C 1.0870(6) 0.6273(4) 0.3785(5) 0.112(2) Uani 1 1 d . . . . .
H51A H 1.049705 0.603401 0.333739 0.168 Uiso 1 1 calc GR . . . .
H51B H 1.085637 0.586174 0.427396 0.168 Uiso 1 1 calc GR . . . .
H51C H 1.162327 0.638447 0.362297 0.168 Uiso 1 1 calc GR . . . .
C52 C 1.0609(5) 0.5572(4) 0.1143(5) 0.100(2) Uani 1 1 d . . . . .
H52A H 1.075018 0.532138 0.062483 0.151 Uiso 1 1 calc GR . . . .
H52B H 0.987114 0.544139 0.133452 0.151 Uiso 1 1 calc GR . . . .
H52C H 1.113097 0.532971 0.155322 0.151 Uiso 1 1 calc GR . . . .
C53 C 0.7363(10) 0.7469(11) 0.2054(10) 0.204(6) Uani 1 1 d . . . . .
H53A H 0.761255 0.737362 0.149222 0.244 Uiso 1 1 calc R . . . .
H53B H 0.797528 0.772420 0.232017 0.244 Uiso 1 1 calc R . . . .
C54 C 0.7261(6) 0.4319(4) 0.0769(5) 0.102(2) Uani 1 1 d . . . . .
H54A H 0.659878 0.399941 0.071295 0.153 Uiso 1 1 calc GR . . . .
H54B H 0.731971 0.446318 0.133541 0.153 Uiso 1 1 calc GR . . . .
H54C H 0.789307 0.396542 0.062985 0.153 Uiso 1 1 calc GR . . . .
C55 C 0.9199(7) 1.0583(4) 0.1731(5) 0.119(3) Uani 1 1 d . . . . .
H55A H 0.909315 1.097764 0.123718 0.178 Uiso 1 1 calc GR . . . .
H55B H 0.967794 1.083989 0.210692 0.178 Uiso 1 1 calc GR . . . .
H55C H 0.849651 1.047228 0.200071 0.178 Uiso 1 1 calc GR . . . .
C56 C 0.2115(6) 0.9246(7) 0.4082(6) 0.109(3) Uani 1 1 d . . . . .
H56 H 0.156390 0.933735 0.447632 0.130 Uiso 1 1 calc R . . . .
C57 C 0.2462(7) 0.9942(7) 0.3541(6) 0.106(3) Uani 1 1 d . . . . .
C58 C 0.7594(6) 0.9400(5) -0.0833(5) 0.120(3) Uani 1 1 d . . . . .
H58A H 0.819519 0.958232 -0.119874 0.181 Uiso 1 1 calc GR . . . .
H58B H 0.771770 0.958204 -0.028653 0.181 Uiso 1 1 calc GR . . . .
H58C H 0.691302 0.966208 -0.104926 0.181 Uiso 1 1 calc GR . . . .
C60 C 0.6374(6) 1.0169(5) 0.4134(6) 0.128(3) Uani 1 1 d . . . . .
H60A H 0.662813 1.075498 0.401619 0.192 Uiso 1 1 calc GR . . . .
H60B H 0.593158 1.013415 0.463670 0.192 Uiso 1 1 calc GR . . . .
H60C H 0.593633 1.001784 0.367734 0.192 Uiso 1 1 calc GR . . . .
C61 C 0.3681(7) 0.8219(6) -0.0086(7) 0.173(5) Uani 1 1 d . . . . .
H61A H 0.369634 0.802947 -0.063928 0.260 Uiso 1 1 calc GR . . . .
H61B H 0.428575 0.859982 -0.002674 0.260 Uiso 1 1 calc GR . . . .
H61C H 0.299409 0.852854 0.000316 0.260 Uiso 1 1 calc GR . . . .
C63 C 0.3743(6) 0.8971(5) 0.2951(5) 0.099(2) Uani 1 1 d . . . . .
H63 H 0.430808 0.888207 0.256719 0.118 Uiso 1 1 calc R . . . .
C64 C 0.7513(6) 0.5467(5) 0.5077(6) 0.126(3) Uani 1 1 d . . . . .
H64A H 0.789975 0.548056 0.455082 0.190 Uiso 1 1 calc GR . . . .
H64B H 0.725506 0.488764 0.522951 0.190 Uiso 1 1 calc GR . . . .
H64C H 0.800353 0.562750 0.549911 0.190 Uiso 1 1 calc GR . . . .
C65 C 0.6564(8) 0.8956(9) 0.1631(8) 0.156(4) Uani 1 1 d D . . . .
H65A H 0.703918 0.890170 0.114599 0.188 Uiso 1 1 calc R . . . .
H65B H 0.702757 0.921065 0.202746 0.188 Uiso 1 1 calc R . . . .
C66 C 0.3285(7) 0.9817(5) 0.2994(5) 0.113(2) Uani 1 1 d . . . . .
H66 H 0.355015 1.028546 0.264708 0.135 Uiso 1 1 calc R . . . .
C68 C 0.5669(4) 0.4377(4) 0.2975(3) 0.113(2) Uani 1 1 d . . . . .
H68 H 0.624065 0.475730 0.303706 0.136 Uiso 1 1 calc R . . . .
C47 C 0.4576(5) 0.4688(3) 0.2966(3) 0.0886(19) Uani 1 1 d G . . . .
C59 C 0.3721(4) 0.4120(4) 0.2873(3) 0.124(3) Uani 1 1 d G . . . .
H59 H 0.299054 0.432845 0.286692 0.149 Uiso 1 1 calc R . . . .
C67 C 0.3958(7) 0.3241(4) 0.2789(3) 0.175(6) Uani 1 1 d G . . . .
H67 H 0.338633 0.286030 0.272709 0.210 Uiso 1 1 calc R . . . .
C62 C 0.5051(8) 0.2929(3) 0.2798(3) 0.189(7) Uani 1 1 d G . . . .
C71 C 0.5906(6) 0.3497(5) 0.2891(3) 0.155(4) Uani 1 1 d G . . . .
H71 H 0.663645 0.328913 0.289723 0.186 Uiso 1 1 calc R . . . .
O69 O 0.2033(8) 1.1327(8) 0.3224(7) 0.203(4) Uani 1 1 d . . . . .
C70 C -0.0044(9) 1.2875(6) 0.3171(8) 0.160(4) Uani 1 1 d . . . A 1
H70 H 0.065932 1.260006 0.336752 0.192 Uiso 1 1 calc R . . A 1
C72 C 0.1705(19) 1.0803(13) 0.3646(8) 0.235(11) Uani 1 1 d . . . . .
H72 H 0.109740 1.084508 0.400269 0.282 Uiso 1 1 calc R . . . .
C74 C 0.5884(12) 0.9675(10) 0.1352(10) 0.254(8) Uani 1 1 d . . . . .
H74A H 0.622568 0.999259 0.087807 0.381 Uiso 1 1 calc GR . . . .
H74B H 0.578154 1.005270 0.179290 0.381 Uiso 1 1 calc GR . . . .
H74C H 0.517873 0.947469 0.119438 0.381 Uiso 1 1 calc GR . . . .
C78 C 0.6538(10) 0.8112(11) 0.1966(9) 0.205(6) Uani 1 1 d D . . . .
H78A H 0.595972 0.785557 0.166230 0.246 Uiso 1 1 calc R . . . .
H78B H 0.624615 0.814695 0.252776 0.246 Uiso 1 1 calc R . . . .
C50 C 0.7998(6) 0.6083(5) 0.2539(6) 0.100(2) Uani 1 1 d D . . . .
H50A H 0.7727(7) 0.5585(8) 0.2840(7) 0.149 Uiso 1 1 calc DGR . . . .
H50B H 0.8238(7) 0.5944(6) 0.2013(8) 0.149 Uiso 1 1 calc DGR . . . .
H50C H 0.8588(10) 0.6288(6) 0.2825(7) 0.149 Uiso 1 1 calc DGR . . . .
C1AA C 0.7234(11) 0.6672(11) 0.2458(10) 0.214(7) Uani 1 1 d D . . . .
H1AA H 0.698153 0.676720 0.301861 0.256 Uiso 1 1 calc R . . . .
H1AB H 0.662396 0.641551 0.218970 0.256 Uiso 1 1 calc R . . . .
C0AA C 0.5266(19) 0.2032(10) 0.2664(12) 0.309(15) Uani 1 1 d D . . . .
H0AA H 0.460248 0.173901 0.271654 0.370 Uiso 1 1 calc R . . . .
O8 O 0.5835(16) 0.1628(7) 0.2542(11) 0.333(9) Uani 1 1 d D . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C54 O1 C6 119.6(5) . . ?
C52 O2 C16 117.7(4) . . ?
C17 O3 C55 117.1(5) . . ?
C6 C4 C33 119.1(5) . . ?
C6 C4 C43 121.6(5) . . ?
C33 C4 C43 119.4(5) . . ?
C17 C5 C22 118.0(5) . . ?
C17 C5 C39 121.4(5) . . ?
C22 C5 C39 120.6(5) . . ?
O1 C6 C35 121.1(5) . . ?
C4 C6 O1 117.5(5) . . ?
C4 C6 C35 121.4(5) . . ?
C23 O7 C61 119.4(5) . . ?
C16 C8 C39 122.2(5) . . ?
C28 C8 C16 117.7(5) . . ?
C28 C8 C39 120.1(5) . . ?
C15 C9 C21 117.6(5) . . ?
C15 C9 C42 121.5(5) . . ?
C21 C9 C42 120.9(5) . . ?
C15 O10 C51 118.5(5) . . ?
C23 C11 C35 117.8(5) . . ?
C23 C11 C41 122.7(5) . . ?
C35 C11 C41 119.5(5) . . ?
O13 C12 C20 115.6(5) . . ?
C28 C12 O13 124.1(5) . . ?
C28 C12 C20 120.3(5) . . ?
C12 O13 C58 117.0(5) . . ?
C60 O14 C30 118.3(5) . . ?
O10 C15 C9 114.4(5) . . ?
C22 C15 C9 122.0(5) . . ?
C22 C15 O10 123.5(5) . . ?
C8 C16 O2 115.2(5) . . ?
C31 C16 O2 124.1(5) . . ?
C31 C16 C8 120.7(5) . . ?
O3 C17 C5 115.9(5) . . ?
C21 C17 O3 123.3(5) . . ?
C21 C17 C5 120.8(5) . . ?
C25 C18 C30 121.5(5) . . ?
C34 O19 C64 118.8(5) . . ?
C12 C20 C43 121.6(5) . . ?
C31 C20 C12 117.6(5) . . ?
C31 C20 C43 120.8(5) . . ?
C17 C21 C9 121.0(5) . . ?
C15 C22 C5 120.6(5) . . ?
O7 C23 C33 121.4(5) . . ?
C11 C23 O7 116.4(5) . . ?
C11 C23 C33 122.2(5) . . ?
C40 C24 C27 122.8(6) . . ?
C18 C25 C34 117.1(5) . . ?
C18 C25 C45 120.8(5) . . ?
C34 C25 C45 122.0(5) . . ?
C30 C26 C42 122.1(5) . . ?
C32 C26 C30 117.0(5) . . ?
C32 C26 C42 120.9(5) . . ?
C24 C27 C29 118.7(6) . . ?
C24 C27 C38 116.3(5) . . ?
C29 C27 C38 124.9(5) . . ?
C12 C28 C8 121.8(5) . . ?
C27 C29 C45 122.1(6) . . ?
C36 C29 C27 117.1(6) . . ?
C36 C29 C45 120.7(5) . . ?
C18 C30 O14 123.2(5) . . ?
C26 C30 O14 115.4(5) . . ?
C26 C30 C18 121.3(6) . . ?
C16 C31 C20 121.8(5) . . ?
C26 C32 C34 122.7(5) . . ?
C4 C33 C23 119.5(5) . . ?
O19 C34 C25 115.4(5) . . ?
O19 C34 C32 124.3(5) . . ?
C32 C34 C25 120.3(6) . . ?
C6 C35 C11 120.0(5) . . ?
C29 C36 C37 124.9(6) . . ?
C36 C37 C40 118.0(6) . . ?
C36 C37 C47 118.6(5) . . ?
C40 C37 C47 123.5(5) . . ?
C48 C38 C27 121.5(6) . . ?
C63 C38 C27 120.3(5) . . ?
C63 C38 C48 118.1(6) . . ?
C5 C39 C8 111.4(4) . . ?
C24 C40 C37 118.3(5) . . ?
C24 C40 C41 118.7(5) . . ?
C37 C40 C41 123.0(6) . . ?
C11 C41 C40 113.3(4) . . ?
C9 C42 C26 112.8(4) . . ?
C20 C43 C4 111.9(4) . . ?
C25 C45 C29 112.0(4) . . ?
C56 C48 C38 120.9(7) . . ?
C1AA C53 C78 124.2(13) . . ?
C48 C56 C57 120.6(7) . . ?
C56 C57 C72 110.8(10) . . ?
C66 C57 C56 119.6(8) . . ?
C66 C57 C72 129.4(11) . . ?
C38 C63 C66 121.4(7) . . ?
C78 C65 C74 142.7(12) . . ?
C57 C66 C63 119.2(8) . . ?
C47 C68 C71 120.0 . . ?
C68 C47 C37 120.0(5) . . ?
C68 C47 C59 120.0 . . ?
C59 C47 C37 120.0(5) . . ?
C67 C59 C47 120.0 . . ?
C59 C67 C62 120.0 . . ?
C67 C62 C0AA 118.4(12) . . ?
C71 C62 C67 120.0 . . ?
C71 C62 C0AA 121.5(12) . . ?
C62 C71 C68 120.0 . . ?
Cl46 C70 Cl44 108.5(7) . . ?
Cl49 C70 Cl44 109.8(7) . . ?
Cl49 C70 Cl46 112.7(6) . . ?
O69 C72 C57 107(2) . . ?
C65 C78 C53 130.8(12) . . ?
C50 C1AA C53 124.0(14) . . ?
O8 C0AA C62 143(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 C6 1.395(6) . ?
O1 C54 1.380(7) . ?
O2 C16 1.404(6) . ?
O2 C52 1.383(6) . ?
O3 C17 1.385(6) . ?
O3 C55 1.430(7) . ?
C4 C6 1.364(7) . ?
C4 C33 1.391(7) . ?
C4 C43 1.522(7) . ?
C5 C17 1.396(7) . ?
C5 C22 1.399(7) . ?
C5 C39 1.510(7) . ?
C6 C35 1.401(7) . ?
O7 C23 1.385(6) . ?
O7 C61 1.392(7) . ?
C8 C16 1.389(7) . ?
C8 C28 1.377(7) . ?
C8 C39 1.524(7) . ?
C9 C15 1.389(7) . ?
C9 C21 1.394(7) . ?
C9 C42 1.511(8) . ?
O10 C15 1.378(6) . ?
O10 C51 1.425(7) . ?
C11 C23 1.361(7) . ?
C11 C35 1.411(7) . ?
C11 C41 1.509(7) . ?
C12 O13 1.389(6) . ?
C12 C20 1.396(7) . ?
C12 C28 1.377(7) . ?
O13 C58 1.402(7) . ?
O14 C30 1.404(6) . ?
O14 C60 1.371(7) . ?
C15 C22 1.349(7) . ?
C16 C31 1.373(7) . ?
C17 C21 1.365(7) . ?
C18 C25 1.384(7) . ?
C18 C30 1.387(7) . ?
O19 C34 1.383(7) . ?
O19 C64 1.408(7) . ?
C20 C31 1.377(7) . ?
C20 C43 1.517(7) . ?
C23 C33 1.404(7) . ?
C24 C27 1.405(8) . ?
C24 C40 1.394(7) . ?
C25 C34 1.393(7) . ?
C25 C45 1.512(7) . ?
C26 C30 1.382(7) . ?
C26 C32 1.368(7) . ?
C26 C42 1.523(7) . ?
C27 C29 1.404(8) . ?
C27 C38 1.489(8) . ?
C29 C36 1.378(7) . ?
C29 C45 1.517(8) . ?
C32 C34 1.385(7) . ?
C36 C37 1.391(8) . ?
C37 C40 1.395(7) . ?
C37 C47 1.484(7) . ?
C38 C48 1.367(8) . ?
C38 C63 1.365(8) . ?
C40 C41 1.528(7) . ?
Cl44 C70 1.709(11) . ?
Cl46 C70 1.700(12) . ?
C48 C56 1.361(9) . ?
Cl49 C70 1.697(10) . ?
C53 C78 1.381(16) . ?
C53 C1AA 1.342(15) . ?
C56 C57 1.383(11) . ?
C57 C66 1.340(11) . ?
C57 C72 1.61(2) . ?
C63 C66 1.403(9) . ?
C65 C74 1.399(14) . ?
C65 C78 1.357(11) . ?
C68 C47 1.3900 . ?
C68 C71 1.3900 . ?
C47 C59 1.3900 . ?
C59 C67 1.3900 . ?
C67 C62 1.3900 . ?
C62 C71 1.3900 . ?
C62 C0AA 1.430(15) . ?
O69 C72 1.082(14) . ?
C50 C1AA 1.272(13) . ?
C0AA O8 0.942(16) . ?
