#------------------------------------------------------------------------------
#$Date: 2026-03-05 13:37:35 +0100 (Thu 05 de Mar de 2026) $
#$Revision: 304896 $
#$URL: svn://www.crystallography.net/cod/cif/7/25/14/7251456.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_7251456
loop_
_publ_author_name
'Almoaeen, Randa Abd'
'Vinodh, Mickey'
'Alipour, Fatemeh H.'
'Al-Azemi, Talal F.'
_publ_section_title
;
 Influence of crystallization solvents on the crystal structures and
 supramolecular assemblies of a [2]naphthyl-extended pillar[6]arene
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              1331
_journal_page_last               1338
_journal_paper_doi               10.1039/D5CE01118C
_journal_volume                  28
_journal_year                    2026
_chemical_formula_moiety         'C65 H60 O10, C8 H16 Br2'
_chemical_formula_sum            'C73 H76 Br2 O10'
_chemical_formula_weight         1273.15
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_block_doi                 10.5517/ccdc.csd.cc2lqy6h
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-02-05 deposited with the CCDC.	2026-01-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.3640(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.3658(3)
_cell_length_b                   25.1078(7)
_cell_length_c                   22.8023(6)
_cell_measurement_reflns_used    8581
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      66.36
_cell_measurement_theta_min      3.52
_cell_volume                     6303.7(3)
_computing_cell_refinement       'CrystalClear 2.1 (Rigaku, 2016)'
_computing_data_collection       'CrystalClear 2.1 (Rigaku, 2016)'
_computing_data_reduction        'CrystalClear 2.1 (Rigaku, 2016)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2020)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_av_unetI/netI     0.0446
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            37239
_diffrn_reflns_point_group_measured_fraction_full 0.927
_diffrn_reflns_point_group_measured_fraction_max 0.927
_diffrn_reflns_theta_full        66.676
_diffrn_reflns_theta_max         66.676
_diffrn_reflns_theta_min         3.521
_exptl_absorpt_coefficient_mu    2.110
_exptl_absorpt_correction_T_max  0.76
_exptl_absorpt_correction_T_min  0.67
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_description       Block
_exptl_crystal_F_000             2656
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.140
_refine_diff_density_max         1.243
_refine_diff_density_min         -0.704
_refine_diff_density_rms         0.110
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.34(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.272
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     795
_refine_ls_number_reflns         10363
_refine_ls_number_restraints     132
_refine_ls_restrained_S_all      1.314
_refine_ls_R_factor_all          0.1301
_refine_ls_R_factor_gt           0.1034
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2755
_refine_ls_wR_factor_ref         0.3181
_reflns_Friedel_coverage         0.857
_reflns_Friedel_fraction_full    0.856
_reflns_Friedel_fraction_max     0.856
_reflns_number_gt                7259
_reflns_number_total             10363
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ce01118c2.cif
_cod_data_source_block           PS5_OctBr2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7251456--7251459.cif.
;
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               7251456
_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   0.666
_shelx_estimated_absorpt_t_max   0.757
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
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 0.3674(7) 0.3911(3) 0.2299(3) 0.0750(19) Uani 1 1 d . . . . .
Br1 Br 0.6987(7) 0.3319(5) 0.3706(5) 0.448(6) Uani 1 1 d D U . . .
C1 C 0.2252(8) 0.3651(3) 0.2863(3) 0.056(2) Uani 1 1 d . . . . .
O2 O 0.0164(7) 0.2031(3) 0.3955(4) 0.087(2) Uani 1 1 d . . . . .
C2 C 0.3265(8) 0.3543(3) 0.2649(3) 0.056(2) Uani 1 1 d . . . . .
O4 O 0.3764(7) 0.1510(3) 0.6633(3) 0.085(2) Uani 1 1 d . . . . .
C4 C 0.3364(9) 0.2627(4) 0.3078(4) 0.064(2) Uani 1 1 d . . . . .
H4 H 0.372885 0.229383 0.314278 0.077 Uiso 1 1 calc R U . . .
C3 C 0.3852(8) 0.3030(3) 0.2757(4) 0.060(2) Uani 1 1 d . . . . .
H3 H 0.454294 0.296054 0.262086 0.072 Uiso 1 1 calc R U . . .
O3 O 0.4554(7) 0.1518(3) 0.3411(3) 0.081(2) Uani 1 1 d . . . . .
O5 O 0.8135(7) 0.2020(3) 0.6091(4) 0.090(2) Uani 1 1 d . . . . .
C5 C 0.2326(8) 0.2739(4) 0.3294(4) 0.059(2) Uani 1 1 d . . . . .
C6 C 0.1814(8) 0.2337(4) 0.3595(4) 0.060(2) Uani 1 1 d . . . . .
O6 O 0.4663(6) 0.3904(2) 0.7735(3) 0.0687(17) Uani 1 1 d . . . . .
C7 C 0.0734(9) 0.2436(4) 0.3734(5) 0.072(2) Uani 1 1 d . . . . .
O7 O 0.8686(6) 0.4516(3) 0.6956(4) 0.083(2) Uani 1 1 d . . . . .
C8 C 0.0210(9) 0.2938(5) 0.3615(5) 0.080(3) Uani 1 1 d . . . . .
H8 H -0.053492 0.299689 0.370466 0.096 Uiso 1 1 calc R U . . .
O8 O 0.2241(7) 0.5597(3) 0.5599(3) 0.0776(19) Uani 1 1 d . . . . .
C9 C 0.0711(8) 0.3339(4) 0.3382(5) 0.068(2) Uani 1 1 d . . . . .
H9 H 0.034880 0.367377 0.334654 0.082 Uiso 1 1 calc R U . . .
O9 O 0.6059(7) 0.5592(3) 0.4444(3) 0.0793(19) Uani 1 1 d . . . . .
C10 C 0.1782(8) 0.3265(3) 0.3187(4) 0.058(2) Uani 1 1 d . . . . .
O10 O -0.0432(7) 0.4536(3) 0.3073(4) 0.089(2) Uani 1 1 d . . . . .
C12 C 0.3569(9) 0.1737(3) 0.4167(4) 0.057(2) Uani 1 1 d . . . . .
C11 C 0.2351(9) 0.1772(4) 0.3695(4) 0.064(2) Uani 1 1 d . . . . .
H11A H 0.177310 0.154228 0.382104 0.076 Uiso 1 1 calc R U . . .
H11B H 0.245671 0.163793 0.331296 0.076 Uiso 1 1 calc R U . . .
C13 C 0.4611(9) 0.1633(4) 0.4002(4) 0.064(2) Uani 1 1 d . . . . .
C14 C 0.5773(9) 0.1664(4) 0.4460(4) 0.070(2) Uani 1 1 d . . . . .
H14 H 0.649665 0.162655 0.434399 0.084 Uiso 1 1 calc R U . . .
C16 C 0.4708(8) 0.1764(3) 0.5238(4) 0.057(2) Uani 1 1 d . . . . .
C15 C 0.5801(9) 0.1744(4) 0.5044(4) 0.069(2) Uani 1 1 d . . . . .
H15 H 0.654305 0.178821 0.532418 0.082 Uiso 1 1 calc R U . . .
C17 C 0.4772(8) 0.1731(3) 0.5877(4) 0.0566(19) Uani 1 1 d . . . . .
C18 C 0.3654(9) 0.1643(3) 0.6030(4) 0.061(2) Uani 1 1 d . . . . .
C19 C 0.2572(9) 0.1654(4) 0.5615(5) 0.068(2) Uani 1 1 d . . . . .
H19 H 0.185638 0.161370 0.573772 0.081 Uiso 1 1 calc R U . . .
C20 C 0.2525(8) 0.1727(3) 0.5000(4) 0.060(2) Uani 1 1 d . . . . .
H20 H 0.177320 0.175636 0.472350 0.072 Uiso 1 1 calc R U . . .
C21 C 0.3579(8) 0.1755(3) 0.4793(3) 0.0504(18) Uani 1 1 d . . . . .
C22 C 0.5918(10) 0.1774(3) 0.6373(4) 0.063(2) Uani 1 1 d . . . . .
H22A H 0.650382 0.152308 0.628719 0.076 Uiso 1 1 calc R U . . .
H22B H 0.573988 0.166407 0.674924 0.076 Uiso 1 1 calc R U . . .
C23 C 0.6513(8) 0.2322(3) 0.6468(4) 0.058(2) Uani 1 1 d . . . . .
C24 C 0.7578(8) 0.2428(4) 0.6313(4) 0.066(2) Uani 1 1 d . . . . .
C25 C 0.8141(8) 0.2948(4) 0.6403(5) 0.067(2) Uani 1 1 d . . . . .
H25 H 0.884162 0.301876 0.627547 0.081 Uiso 1 1 calc R U . . .
C26 C 0.7613(9) 0.3338(4) 0.6682(4) 0.067(2) Uani 1 1 d . . . . .
H26 H 0.799154 0.366808 0.675606 0.080 Uiso 1 1 calc R U . . .
C27 C 0.6512(8) 0.3253(3) 0.6859(4) 0.055(2) Uani 1 1 d . . . . .
C28 C 0.6017(8) 0.3657(3) 0.7154(4) 0.057(2) Uani 1 1 d . . . . .
C29 C 0.5053(8) 0.3512(4) 0.7394(4) 0.060(2) Uani 1 1 d . . . . .
C30 C 0.4549(8) 0.3010(4) 0.7300(4) 0.063(2) Uani 1 1 d . . . . .
H30 H 0.390052 0.292379 0.746362 0.076 Uiso 1 1 calc R U . . .
C31 C 0.4952(8) 0.2662(4) 0.6994(4) 0.059(2) Uani 1 1 d . . . . .
H31 H 0.454850 0.233675 0.692205 0.070 Uiso 1 1 calc R U . . .
C32 C 0.5976(7) 0.2740(3) 0.6759(3) 0.0508(17) Uani 1 1 d . . . . .
C33 C 0.6663(9) 0.4189(4) 0.7321(4) 0.062(2) Uani 1 1 d . . . . .
H33A H 0.751242 0.412179 0.751041 0.074 Uiso 1 1 calc R U . . .
H33B H 0.631459 0.436734 0.761575 0.074 Uiso 1 1 calc R U . . .
C34 C 0.6574(10) 0.4575(4) 0.6758(4) 0.066(2) Uani 1 1 d . . . . .
C35 C 0.7638(9) 0.4719(4) 0.6598(4) 0.068(2) Uani 1 1 d . . . . .
C36 C 0.7553(11) 0.5047(5) 0.6106(5) 0.079(3) Uani 1 1 d . . . . .
H36 H 0.826829 0.514876 0.600934 0.095 Uiso 1 1 calc R U . . .
C37 C 0.6502(10) 0.5230(4) 0.5759(5) 0.074(3) Uani 1 1 d . . . . .
H37 H 0.650255 0.542765 0.541403 0.088 Uiso 1 1 calc R U . . .
C38 C 0.5373(8) 0.5123(3) 0.5914(4) 0.056(2) Uani 1 1 d . . . . .
C39 C 0.4257(10) 0.5353(3) 0.5606(4) 0.064(2) Uani 1 1 d . . . . .
C40 C 0.3256(10) 0.5295(4) 0.5841(4) 0.069(3) Uani 1 1 d . . . . .
C41 C 0.3317(10) 0.4969(4) 0.6354(5) 0.073(3) Uani 1 1 d . . . . .
H41 H 0.263567 0.492851 0.650659 0.088 Uiso 1 1 calc R U . . .
C42 C 0.4380(9) 0.4712(4) 0.6629(5) 0.068(3) Uani 1 1 d . . . . .
H42 H 0.438514 0.447964 0.694728 0.082 Uiso 1 1 calc R U . . .
C43 C 0.5465(9) 0.4789(3) 0.6441(4) 0.056(2) Uani 1 1 d . . . . .
C44 C 0.4177(13) 0.56856(19) 0.5043(5) 0.0663(15) Uani 1 1 d . . . . .
H44A H 0.489486 0.590837 0.510760 0.080 Uiso 1 1 calc R U . . .
H44B H 0.347855 0.591936 0.498809 0.080 Uiso 1 1 calc R U . . .
C45 C 0.4066(10) 0.5361(3) 0.4451(4) 0.063(2) Uani 1 1 d . . . . .
C46 C 0.5043(9) 0.5309(3) 0.4191(4) 0.061(2) Uani 1 1 d . . . . .
C47 C 0.4975(10) 0.4986(4) 0.3687(4) 0.069(2) Uani 1 1 d . . . . .
H47 H 0.565573 0.495173 0.353293 0.082 Uiso 1 1 calc R U . . .
C48 C 0.3957(9) 0.4724(4) 0.3417(4) 0.066(2) Uani 1 1 d . . . . .
H48 H 0.395986 0.449470 0.309695 0.079 Uiso 1 1 calc R U . . .
C49 C 0.2880(9) 0.4792(3) 0.3613(4) 0.064(2) Uani 1 1 d . . . . .
C50 C 0.1749(8) 0.4560(3) 0.3276(4) 0.059(2) Uani 1 1 d . . . . .
C51 C 0.0715(10) 0.4711(4) 0.3433(4) 0.071(2) Uani 1 1 d . . . . .
C52 C 0.0727(11) 0.5045(4) 0.3946(5) 0.084(3) Uani 1 1 d . . . . .
H52 H 0.001314 0.512926 0.405537 0.100 Uiso 1 1 calc R U . . .
C53 C 0.1840(11) 0.5237(4) 0.4272(5) 0.077(3) Uani 1 1 d . . . . .
H53 H 0.186452 0.545231 0.460621 0.093 Uiso 1 1 calc R U . . .
C54 C 0.2924(10) 0.5121(3) 0.4119(4) 0.068(2) Uani 1 1 d . . . . .
C55 C 0.1701(9) 0.4208(3) 0.2750(4) 0.064(2) Uani 1 1 d . . . . .
H55A H 0.210334 0.439151 0.247981 0.076 Uiso 1 1 calc R U . . .
H55B H 0.085520 0.416792 0.253588 0.076 Uiso 1 1 calc R U . . .
C56 C 0.4777(12) 0.3843(5) 0.2187(7) 0.099(4) Uani 1 1 d . . . . .
H56A H 0.493376 0.412996 0.193888 0.148 Uiso 1 1 calc R U . . .
H56B H 0.538910 0.383967 0.256277 0.148 Uiso 1 1 calc R U . . .
H56C H 0.479222 0.351100 0.198042 0.148 Uiso 1 1 calc R U . . .
C57 C -0.0803(13) 0.2135(7) 0.4184(8) 0.130(6) Uani 1 1 d . . . . .
H57A H -0.109232 0.180922 0.431837 0.195 Uiso 1 1 calc R U . . .
H57B H -0.056423 0.237571 0.451992 0.195 Uiso 1 1 calc R U . . .
H57C H -0.143823 0.229449 0.387653 0.195 Uiso 1 1 calc R U . . .
C58 C 0.5547(12) 0.1477(7) 0.3200(6) 0.102(4) Uani 1 1 d . . . . .
H58A H 0.531410 0.139391 0.277561 0.153 Uiso 1 1 calc R U . . .
H58B H 0.598013 0.180898 0.325841 0.153 Uiso 1 1 calc R U . . .
H58C H 0.606010 0.119959 0.341294 0.153 Uiso 1 1 calc R U . . .
C59 C 0.2644(14) 0.1469(7) 0.6821(6) 0.119(5) Uani 1 1 d . . . . .
H59A H 0.282031 0.137569 0.724187 0.179 Uiso 1 1 calc R U . . .
H59B H 0.222535 0.180387 0.675862 0.179 Uiso 1 1 calc R U . . .
H59C H 0.214047 0.119820 0.658622 0.179 Uiso 1 1 calc R U . . .
C60 C 0.9127(19) 0.2147(6) 0.5832(9) 0.149(7) Uani 1 1 d . . . . .
H60A H 0.943326 0.182647 0.569403 0.223 Uiso 1 1 calc R U . . .
H60B H 0.885146 0.238464 0.549556 0.223 Uiso 1 1 calc R U . . .
H60C H 0.976156 0.231567 0.613134 0.223 Uiso 1 1 calc R U . . .
C61 C 0.3510(11) 0.3837(5) 0.7881(5) 0.090(3) Uani 1 1 d . . . . .
H61A H 0.336202 0.413529 0.811593 0.135 Uiso 1 1 calc R U . . .
H61B H 0.287790 0.381553 0.751381 0.135 Uiso 1 1 calc R U . . .
H61C H 0.352262 0.351535 0.810976 0.135 Uiso 1 1 calc R U . . .
C62 C 0.9859(13) 0.4709(7) 0.6876(8) 0.119(5) Uani 1 1 d . . . . .
H62A H 1.050920 0.453152 0.715767 0.179 Uiso 1 1 calc R U . . .
H62B H 0.991363 0.463677 0.647040 0.179 Uiso 1 1 calc R U . . .
H62C H 0.992041 0.508633 0.694833 0.179 Uiso 1 1 calc R U . . .
C63 C 0.1132(12) 0.5441(5) 0.5729(8) 0.100(4) Uani 1 1 d . . . . .
H63A H 0.049843 0.568169 0.553544 0.150 Uiso 1 1 calc R U . . .
H63B H 0.092736 0.508636 0.558063 0.150 Uiso 1 1 calc R U . . .
H63C H 0.122113 0.544860 0.615867 0.150 Uiso 1 1 calc R U . . .
C64 C 0.7176(12) 0.5439(4) 0.4329(6) 0.091(4) Uani 1 1 d . . . . .
H64A H 0.780468 0.567570 0.453714 0.137 Uiso 1 1 calc R U . . .
H64B H 0.736825 0.508150 0.447015 0.137 Uiso 1 1 calc R U . . .
H64C H 0.711373 0.545519 0.390179 0.137 Uiso 1 1 calc R U . . .
C65 C -0.1455(11) 0.4704(6) 0.3201(5) 0.092(3) Uani 1 1 d . . . . .
H65A H -0.214119 0.455070 0.291867 0.138 Uiso 1 1 calc R U . . .
H65B H -0.145979 0.459712 0.360442 0.138 Uiso 1 1 calc R U . . .
H65C H -0.149864 0.508522 0.317131 0.138 Uiso 1 1 calc R U . . .
C66 C 0.588(4) 0.3167(14) 0.418(2) 0.409(10) Uani 1 1 d D U . . .
H66A H 0.514707 0.302134 0.391966 0.491 Uiso 1 1 calc R U . . .
H66B H 0.623320 0.289092 0.447135 0.491 Uiso 1 1 calc R U . . .
C67 C 0.552(5) 0.3635(14) 0.453(2) 0.408(10) Uani 1 1 d D U . . .
H67A H 0.492801 0.386173 0.427019 0.490 Uiso 1 1 calc R U . . .
H67B H 0.622631 0.384662 0.472691 0.490 Uiso 1 1 calc R U . . .
C69 C 0.408(3) 0.3748(14) 0.514(2) 0.390(9) Uani 1 1 d D U . . .
H69A H 0.363925 0.392425 0.477074 0.468 Uiso 1 1 calc R U . . .
H69B H 0.448793 0.401540 0.542460 0.468 Uiso 1 1 calc R U . . .
C68 C 0.498(4) 0.3349(18) 0.5006(19) 0.396(9) Uani 1 1 d D U . . .
H68A H 0.457211 0.302172 0.484245 0.475 Uiso 1 1 calc R U . . .
H68B H 0.560213 0.326652 0.536939 0.475 Uiso 1 1 calc R U . . .
C70 C 0.322(2) 0.3413(19) 0.5411(18) 0.375(9) Uani 1 1 d D U . . .
H70A H 0.332684 0.303543 0.534954 0.450 Uiso 1 1 calc R U . . .
H70B H 0.334406 0.348136 0.584040 0.450 Uiso 1 1 calc R U . . .
C71 C 0.196(3) 0.3596(18) 0.5063(15) 0.351(8) Uani 1 1 d D U . . .
H71A H 0.173350 0.342444 0.466974 0.422 Uiso 0.588(8) 1 calc R U P A 1
H71B H 0.195456 0.397900 0.500259 0.422 Uiso 0.588(8) 1 calc R U P A 1
H71C H 0.192873 0.366581 0.464020 0.422 Uiso 0.412(8) 1 calc R U P A 2
H71D H 0.169729 0.390953 0.524337 0.422 Uiso 0.412(8) 1 calc R U P A 2
C72A C 0.109(2) 0.344(2) 0.544(2) 0.343(8) Uani 0.588(8) 1 d D U P A 1
H72A H 0.063001 0.312501 0.528197 0.412 Uiso 0.588(8) 1 calc R U P A 1
H72B H 0.152606 0.337072 0.586004 0.412 Uiso 0.588(8) 1 calc R U P A 1
C73A C 0.025(3) 0.392(3) 0.5412(15) 0.351(9) Uani 0.588(8) 1 d D U P A 1
H73A H 0.073984 0.423412 0.541604 0.421 Uiso 0.588(8) 1 calc R U P A 1
H73B H -0.002082 0.392055 0.578311 0.421 Uiso 0.588(8) 1 calc R U P A 1
Br2A Br -0.1130(10) 0.3989(4) 0.4769(5) 0.336(6) Uani 0.588(8) 1 d D U P A 1
C72B C 0.120(4) 0.308(2) 0.515(2) 0.327(8) Uani 0.412(8) 1 d D U P A 2
H72C H 0.033701 0.314028 0.509812 0.392 Uiso 0.412(8) 1 calc R U P A 2
H72D H 0.133138 0.277111 0.490856 0.392 Uiso 0.412(8) 1 calc R U P A 2
C73B C 0.194(6) 0.306(3) 0.5806(19) 0.322(8) Uani 0.412(8) 1 d D U P A 2
H73C H 0.268445 0.325951 0.582526 0.386 Uiso 0.412(8) 1 calc R U P A 2
H73D H 0.216943 0.269623 0.590497 0.386 Uiso 0.412(8) 1 calc R U P A 2
Br2B Br 0.1278(5) 0.3325(5) 0.6415(5) 0.287(6) Uani 0.412(8) 1 d D U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D4CE01320D 2025
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
C56 O1 C2 119.2(8) . . ?
C2 C1 C10 120.6(7) . . ?
C2 C1 C55 117.6(7) . . ?
C10 C1 C55 121.8(7) . . ?
C57 O2 C7 120.2(10) . . ?
O1 C2 C1 120.2(7) . . ?
O1 C2 C3 119.4(7) . . ?
C1 C2 C3 120.3(7) . . ?
C18 O4 C59 116.1(9) . . ?
C5 C4 C3 119.9(8) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C3 C2 119.6(8) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C58 O3 C13 122.4(9) . . ?
C24 O5 C60 118.0(9) . . ?
C4 C5 C6 120.1(8) . . ?
C4 C5 C10 118.6(8) . . ?
C6 C5 C10 121.3(8) . . ?
C7 C6 C5 118.7(9) . . ?
C7 C6 C11 118.8(8) . . ?
C5 C6 C11 122.1(8) . . ?
C29 O6 C61 118.6(7) . . ?
C6 C7 O2 119.0(9) . . ?
C6 C7 C8 119.2(9) . . ?
O2 C7 C8 121.7(9) . . ?
C35 O7 C62 119.0(9) . . ?
C9 C8 C7 123.8(9) . . ?
C9 C8 H8 118.1 . . ?
C7 C8 H8 118.1 . . ?
C40 O8 C63 117.5(8) . . ?
C8 C9 C10 121.0(9) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 H9 119.5 . . ?
C46 O9 C64 119.2(7) . . ?
C1 C10 C9 123.1(8) . . ?
C1 C10 C5 121.0(7) . . ?
C9 C10 C5 115.7(8) . . ?
C65 O10 C51 119.9(8) . . ?
C13 C12 C21 119.6(8) . . ?
C13 C12 C11 121.1(7) . . ?
C21 C12 C11 118.9(8) . . ?
C12 C11 C6 114.5(7) . . ?
C12 C11 H11A 108.6 . . ?
C6 C11 H11A 108.6 . . ?
C12 C11 H11B 108.6 . . ?
C6 C11 H11B 108.6 . . ?
H11A C11 H11B 107.6 . . ?
C12 C13 O3 119.0(8) . . ?
C12 C13 C14 119.0(8) . . ?
O3 C13 C14 121.9(8) . . ?
C15 C14 C13 120.8(9) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C15 C16 C21 118.8(6) . . ?
C15 C16 C17 118.9(8) . . ?
C21 C16 C17 121.9(6) . . ?
C14 C15 C16 120.5(9) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C18 C17 C16 115.7(7) . . ?
C18 C17 C22 119.3(8) . . ?
C16 C17 C22 124.9(8) . . ?
C19 C18 O4 122.8(9) . . ?
C19 C18 C17 122.6(8) . . ?
O4 C18 C17 114.5(8) . . ?
C18 C19 C20 120.4(8) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C21 C20 C19 121.4(8) . . ?
C21 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
C20 C21 C16 117.3(6) . . ?
C20 C21 C12 122.8(7) . . ?
C16 C21 C12 119.7(6) . . ?
C17 C22 C23 116.3(7) . . ?
C17 C22 H22A 108.2 . . ?
C23 C22 H22A 108.2 . . ?
C17 C22 H22B 108.2 . . ?
C23 C22 H22B 108.2 . . ?
H22A C22 H22B 107.4 . . ?
C24 C23 C32 118.3(8) . . ?
C24 C23 C22 121.9(8) . . ?
C32 C23 C22 119.7(8) . . ?
O5 C24 C23 118.0(9) . . ?
O5 C24 C25 120.0(8) . . ?
C23 C24 C25 121.9(8) . . ?
C26 C25 C24 118.5(8) . . ?
C26 C25 H25 120.8 . . ?
C24 C25 H25 120.8 . . ?
C25 C26 C27 122.5(8) . . ?
C25 C26 H26 118.8 . . ?
C27 C26 H26 118.8 . . ?
C28 C27 C32 121.7(7) . . ?
C28 C27 C26 120.7(8) . . ?
C32 C27 C26 117.5(8) . . ?
C29 C28 C27 116.5(8) . . ?
C29 C28 C33 120.6(8) . . ?
C27 C28 C33 121.7(7) . . ?
C30 C29 C28 121.1(8) . . ?
C30 C29 O6 123.7(7) . . ?
C28 C29 O6 115.2(8) . . ?
C31 C30 C29 121.4(8) . . ?
C31 C30 H30 119.3 . . ?
C29 C30 H30 119.3 . . ?
C30 C31 C32 123.8(8) . . ?
C30 C31 H31 118.1 . . ?
C32 C31 H31 118.1 . . ?
C31 C32 C27 115.2(7) . . ?
C31 C32 C23 123.5(8) . . ?
C27 C32 C23 121.2(7) . . ?
C28 C33 C34 113.7(7) . . ?
C28 C33 H33A 108.8 . . ?
C34 C33 H33A 108.8 . . ?
C28 C33 H33B 108.8 . . ?
C34 C33 H33B 108.8 . . ?
H33A C33 H33B 107.7 . . ?
C35 C34 C43 119.7(9) . . ?
C35 C34 C33 118.9(10) . . ?
C43 C34 C33 121.4(8) . . ?
O7 C35 C36 125.8(9) . . ?
O7 C35 C34 115.6(8) . . ?
C36 C35 C34 118.5(11) . . ?
C37 C36 C35 124.0(9) . . ?
C37 C36 H36 118.0 . . ?
C35 C36 H36 118.0 . . ?
C36 C37 C38 120.6(9) . . ?
C36 C37 H37 119.7 . . ?
C38 C37 H37 119.7 . . ?
C39 C38 C37 123.2(8) . . ?
C39 C38 C43 121.3(7) . . ?
C37 C38 C43 115.3(9) . . ?
C40 C39 C38 119.3(8) . . ?
C40 C39 C44 120.3(10) . . ?
C38 C39 C44 120.3(8) . . ?
O8 C40 C39 118.4(8) . . ?
O8 C40 C41 121.0(8) . . ?
C39 C40 C41 120.4(10) . . ?
C42 C41 C40 120.3(9) . . ?
C42 C41 H41 119.8 . . ?
C40 C41 H41 119.8 . . ?
C41 C42 C43 122.0(8) . . ?
C41 C42 H42 119.0 . . ?
C43 C42 H42 119.0 . . ?
C34 C43 C42 122.2(8) . . ?
C34 C43 C38 121.5(8) . . ?
C42 C43 C38 116.2(8) . . ?
C39 C44 C45 114.9(4) . . ?
C39 C44 H44A 108.5 . . ?
C45 C44 H44A 108.5 . . ?
C39 C44 H44B 108.5 . . ?
C45 C44 H44B 108.5 . . ?
H44A C44 H44B 107.5 . . ?
C46 C45 C54 116.3(8) . . ?
C46 C45 C44 121.2(10) . . ?
C54 C45 C44 122.4(9) . . ?
O9 C46 C45 117.1(7) . . ?
O9 C46 C47 121.5(8) . . ?
C45 C46 C47 121.4(9) . . ?
C48 C47 C46 122.0(9) . . ?
C48 C47 H47 119.0 . . ?
C46 C47 H47 119.0 . . ?
C47 C48 C49 120.8(9) . . ?
C47 C48 H48 119.6 . . ?
C49 C48 H48 119.6 . . ?
C54 C49 C48 118.1(10) . . ?
C54 C49 C50 121.2(9) . . ?
C48 C49 C50 120.6(8) . . ?
C51 C50 C49 117.4(8) . . ?
C51 C50 C55 121.1(9) . . ?
C49 C50 C55 121.3(8) . . ?
C50 C51 O10 119.3(8) . . ?
C50 C51 C52 122.7(11) . . ?
O10 C51 C52 118.0(9) . . ?
C53 C52 C51 117.5(9) . . ?
C53 C52 H52 121.2 . . ?
C51 C52 H52 121.2 . . ?
C52 C53 C54 122.7(9) . . ?
C52 C53 H53 118.6 . . ?
C54 C53 H53 118.6 . . ?
C53 C54 C49 118.2(10) . . ?
C53 C54 C45 120.8(8) . . ?
C49 C54 C45 120.8(9) . . ?
C50 C55 C1 118.7(7) . . ?
C50 C55 H55A 107.6 . . ?
C1 C55 H55A 107.6 . . ?
C50 C55 H55B 107.6 . . ?
C1 C55 H55B 107.6 . . ?
H55A C55 H55B 107.1 . . ?
O1 C56 H56A 109.5 . . ?
O1 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
O1 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O2 C57 H57A 109.5 . . ?
O2 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
O2 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
O3 C58 H58A 109.5 . . ?
O3 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
O3 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
O4 C59 H59A 109.5 . . ?
O4 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
O4 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
O5 C60 H60A 109.5 . . ?
O5 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
O5 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O6 C61 H61A 109.5 . . ?
O6 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
O6 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
O7 C62 H62A 109.5 . . ?
O7 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
O7 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
O8 C63 H63A 109.5 . . ?
O8 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
O8 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
O9 C64 H64A 109.5 . . ?
O9 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
O9 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
O10 C65 H65A 109.5 . . ?
O10 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
O10 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C67 C66 Br1 116.3(14) . . ?
C67 C66 H66A 108.2 . . ?
Br1 C66 H66A 108.2 . . ?
C67 C66 H66B 108.2 . . ?
Br1 C66 H66B 108.2 . . ?
H66A C66 H66B 107.4 . . ?
C66 C67 C68 102.2(13) . . ?
C66 C67 H67A 111.3 . . ?
C68 C67 H67A 111.3 . . ?
C66 C67 H67B 111.3 . . ?
C68 C67 H67B 111.3 . . ?
H67A C67 H67B 109.2 . . ?
C68 C69 C70 104.3(13) . . ?
C68 C69 H69A 110.9 . . ?
C70 C69 H69A 110.9 . . ?
C68 C69 H69B 110.9 . . ?
C70 C69 H69B 110.9 . . ?
H69A C69 H69B 108.9 . . ?
C69 C68 C67 103.8(13) . . ?
C69 C68 H68A 111.0 . . ?
C67 C68 H68A 111.0 . . ?
C69 C68 H68B 111.0 . . ?
C67 C68 H68B 111.0 . . ?
H68A C68 H68B 109.0 . . ?
C71 C70 C69 103.4(13) . . ?
C71 C70 H70A 111.1 . . ?
C69 C70 H70A 111.1 . . ?
C71 C70 H70B 111.1 . . ?
C69 C70 H70B 111.1 . . ?
H70A C70 H70B 109.0 . . ?
C70 C71 C72A 106.4(13) . . ?
C70 C71 C72B 99.0(16) . . ?
C70 C71 H71A 110.4 . . ?
C72A C71 H71A 110.4 . . ?
C70 C71 H71B 110.4 . . ?
C72A C71 H71B 110.4 . . ?
H71A C71 H71B 108.6 . . ?
C70 C71 H71C 112.0 . . ?
C72B C71 H71C 112.0 . . ?
C70 C71 H71D 112.0 . . ?
C72B C71 H71D 112.0 . . ?
H71C C71 H71D 109.7 . . ?
C73A C72A C71 105.0(13) . . ?
C73A C72A H72A 110.7 . . ?
C71 C72A H72A 110.7 . . ?
C73A C72A H72B 110.7 . . ?
C71 C72A H72B 110.7 . . ?
H72A C72A H72B 108.8 . . ?
C72A C73A Br2A 120.5(15) . . ?
C72A C73A H73A 107.2 . . ?
Br2A C73A H73A 107.2 . . ?
C72A C73A H73B 107.2 . . ?
Br2A C73A H73B 107.2 . . ?
H73A C73A H73B 106.8 . . ?
C73B C72B C71 87(3) . . ?
C73B C72B H72C 114.1 . . ?
C71 C72B H72C 114.1 . . ?
C73B C72B H72D 114.1 . . ?
C71 C72B H72D 114.1 . . ?
H72C C72B H72D 111.3 . . ?
C72B C73B Br2B 120(4) . . ?
C72B C73B H73C 107.3 . . ?
Br2B C73B H73C 107.3 . . ?
C72B C73B H73D 107.3 . . ?
Br2B C73B H73D 107.3 . . ?
H73C C73B H73D 106.9 . . ?
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 C56 1.351(13) . ?
O1 C2 1.374(10) . ?
Br1 C66 1.894(14) . ?
C1 C2 1.384(11) . ?
C1 C10 1.404(12) . ?
C1 C55 1.527(11) . ?
O2 C57 1.355(14) . ?
O2 C7 1.368(12) . ?
C2 C3 1.444(11) . ?
O4 C18 1.389(10) . ?
O4 C59 1.445(13) . ?
C4 C5 1.416(11) . ?
C4 C3 1.437(13) . ?
C4 H4 0.9300 . ?
C3 H3 0.9300 . ?
O3 C58 1.337(14) . ?
O3 C13 1.363(11) . ?
O5 C24 1.368(11) . ?
O5 C60 1.433(15) . ?
C5 C6 1.424(13) . ?
C5 C10 1.451(12) . ?
C6 C7 1.364(12) . ?
C6 C11 1.537(14) . ?
O6 C29 1.394(11) . ?
O6 C61 1.439(11) . ?
C7 C8 1.391(15) . ?
O7 C35 1.365(13) . ?
O7 C62 1.473(13) . ?
C8 C9 1.332(14) . ?
C8 H8 0.9300 . ?
O8 C40 1.378(13) . ?
O8 C63 1.419(13) . ?
C9 C10 1.408(11) . ?
C9 H9 0.9300 . ?
O9 C46 1.357(12) . ?
O9 C64 1.412(14) . ?
O10 C65 1.335(13) . ?
O10 C51 1.427(14) . ?
C12 C13 1.354(12) . ?
C12 C21 1.427(11) . ?
C12 C11 1.530(13) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C13 C14 1.469(15) . ?
C14 C15 1.338(13) . ?
C14 H14 0.9300 . ?
C16 C15 1.419(12) . ?
C16 C21 1.424(8) . ?
C16 C17 1.444(12) . ?
C15 H15 0.9300 . ?
C17 C18 1.417(12) . ?
C17 C22 1.502(13) . ?
C18 C19 1.353(14) . ?
C19 C20 1.401(13) . ?
C19 H19 0.9300 . ?
C20 C21 1.394(11) . ?
C20 H20 0.9300 . ?
C22 C23 1.524(12) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.368(12) . ?
C23 C32 1.454(12) . ?
C24 C25 1.446(13) . ?
C25 C26 1.382(13) . ?
C25 H25 0.9300 . ?
C26 C27 1.424(12) . ?
C26 H26 0.9300 . ?
C27 C28 1.409(12) . ?
C27 C32 1.419(12) . ?
C28 C29 1.388(11) . ?
C28 C33 1.526(12) . ?
C29 C30 1.381(13) . ?
C30 C31 1.272(13) . ?
C30 H30 0.9300 . ?
C31 C32 1.412(10) . ?
C31 H31 0.9300 . ?
C33 C34 1.591(13) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.394(12) . ?
C34 C43 1.395(14) . ?
C35 C36 1.377(15) . ?
C36 C37 1.340(17) . ?
C36 H36 0.9300 . ?
C37 C38 1.439(12) . ?
C37 H37 0.9300 . ?
C38 C39 1.412(14) . ?
C38 C43 1.448(11) . ?
C39 C40 1.380(12) . ?
C39 C44 1.517(12) . ?
C40 C41 1.415(13) . ?
C41 C42 1.375(15) . ?
C41 H41 0.9300 . ?
C42 C43 1.416(12) . ?
C42 H42 0.9300 . ?
C44 C45 1.556(13) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 C46 1.387(12) . ?
C45 C54 1.460(15) . ?
C46 C47 1.393(12) . ?
C47 C48 1.340(15) . ?
C47 H47 0.9300 . ?
C48 C49 1.415(13) . ?
C48 H48 0.9300 . ?
C49 C54 1.409(12) . ?
C49 C50 1.445(14) . ?
C50 C51 1.363(13) . ?
C50 C55 1.480(12) . ?
C51 C52 1.438(14) . ?
C52 C53 1.385(17) . ?
C52 H52 0.9300 . ?
C53 C54 1.392(14) . ?
C53 H53 0.9300 . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C66 C67 1.531(14) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C67 C68 1.549(14) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C69 C68 1.515(14) . ?
C69 C70 1.535(14) . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C70 C71 1.520(14) . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C71 C72A 1.527(14) . ?
C71 C72B 1.61(3) . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C71 H71C 0.9700 . ?
C71 H71D 0.9700 . ?
C72A C73A 1.519(14) . ?
C72A H72A 0.9700 . ?
C72A H72B 0.9700 . ?
C73A Br2A 1.871(14) . ?
C73A H73A 0.9700 . ?
C73A H73B 0.9700 . ?
C72B C73B 1.53(3) . ?
C72B H72C 0.9700 . ?
C72B H72D 0.9700 . ?
C73B Br2B 1.86(3) . ?
C73B H73C 0.9700 . ?
C73B H73D 0.9700 . ?
