#------------------------------------------------------------------------------
#$Date: 2025-04-05 05:35:40 +0300 (Sat, 05 Apr 2025) $
#$Revision: 298843 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/25/00/7250039.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_7250039
loop_
_publ_author_name
'Vinodh, Mickey'
'Abdeljaber, Nour O.'
'Alipour, Fatemeh H.'
'Al-Azemi, Talal F.'
_publ_section_title
;
 Prism[n]arene-alkyl dibromide (n = 5, 6) synergy: molecular affinity in
 the solid state
;
_journal_issue                   13
_journal_name_full               CrystEngComm
_journal_page_first              1873
_journal_page_last               1878
_journal_paper_doi               10.1039/D4CE01320D
_journal_volume                  27
_journal_year                    2025
_chemical_formula_sum            'C106 H128 Br4 O12'
_chemical_formula_weight         1913.72
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-02-24 deposited with the CCDC.	2025-02-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.392(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   39.404(2)
_cell_length_b                   10.6754(7)
_cell_length_c                   24.3659(14)
_cell_measurement_reflns_used    6302
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      66.17
_cell_measurement_theta_min      3.80
_cell_volume                     9781.0(10)
_computing_cell_refinement       'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker Instrument Service v2019.9.0.0'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2020)'
_computing_structure_refinement  'SHELXL-2019/3 (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 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0678
_diffrn_reflns_av_unetI/netI     0.0575
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            37950
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        66.672
_diffrn_reflns_theta_max         66.672
_diffrn_reflns_theta_min         2.350
_exptl_absorpt_coefficient_mu    2.473
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_correction_T_min  0.75
_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    1.300
_exptl_crystal_description       Block
_exptl_crystal_F_000             4000
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.501
_refine_diff_density_min         -0.356
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     635
_refine_ls_number_reflns         8578
_refine_ls_number_restraints     246
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.1199
_refine_ls_R_factor_gt           0.0752
_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)+(0.1271P)²+8.4442P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2133
_refine_ls_wR_factor_ref         0.2571
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4850
_reflns_number_total             8578
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce01320d2.cif
_cod_data_source_block           PS6_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 7250036--7250039.cif.
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7250039
_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   0.625
_shelx_estimated_absorpt_t_max   0.846
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'
'-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
Br1 Br 0.75212(14) 0.7843(5) 0.5951(3) 0.1982(18) Uani 0.5 1 d D U P A -1
C46 C 0.7473(11) 0.6079(19) 0.5977(14) 0.235(12) Uani 0.5 1 d D U P A -1
H460 H 0.766006 0.588481 0.632802 0.282 Uiso 0.5 1 calc R U P A -1
H461 H 0.725542 0.601615 0.608543 0.282 Uiso 0.5 1 calc R U P A -1
C47 C 0.7460(9) 0.5102(19) 0.5713(13) 0.199(9) Uani 0.5 1 d D U P A -1
H47A H 0.764905 0.531938 0.555134 0.239 Uiso 0.5 1 calc R U P A -1
H47B H 0.724588 0.531566 0.540730 0.239 Uiso 0.5 1 calc R U P A -1
C48 C 0.7454(8) 0.396(2) 0.5587(12) 0.205(9) Uani 0.5 1 d D U P A -1
H48A H 0.763496 0.366586 0.592707 0.246 Uiso 0.5 1 calc R U P A -1
H48B H 0.723210 0.373318 0.565641 0.246 Uiso 0.5 1 calc R U P A -1
C49 C 0.7470(9) 0.310(2) 0.5248(13) 0.186(9) Uani 0.5 1 d D U P A -1
H49A H 0.769235 0.330142 0.517391 0.224 Uiso 0.5 1 calc R U P A -1
H49B H 0.728802 0.336766 0.490290 0.224 Uiso 0.5 1 calc R U P A -1
C50 C 0.7459(6) 0.193(2) 0.5180(11) 0.189(8) Uani 0.5 1 d D U P A -1
H50A H 0.763353 0.162272 0.552558 0.227 Uiso 0.5 1 calc R U P A -1
H50B H 0.723031 0.169803 0.522234 0.227 Uiso 0.5 1 calc R U P A -1
C51 C 0.7493(7) 0.1185(18) 0.4796(13) 0.158(7) Uani 0.5 1 d D U P A -1
H51A H 0.772831 0.137752 0.476891 0.190 Uiso 0.5 1 calc R U P A -1
H51B H 0.732892 0.151524 0.444610 0.190 Uiso 0.5 1 calc R U P A -1
C52 C 0.7468(6) -0.0021(17) 0.4720(9) 0.176(7) Uani 0.5 1 d D U P A -1
H52A H 0.762324 -0.031465 0.508655 0.212 Uiso 0.5 1 calc R U P A -1
H52B H 0.723004 -0.017171 0.474202 0.212 Uiso 0.5 1 calc R U P A -1
C53 C 0.7498(10) -0.086(2) 0.4406(14) 0.198(10) Uani 0.5 1 d D U P A -1
H53A H 0.772163 -0.053614 0.437583 0.237 Uiso 0.5 1 calc R U P A -1
H53B H 0.732410 -0.049174 0.407665 0.237 Uiso 0.5 1 calc R U P A -1
Br2 Br 0.7532(2) -0.2303(6) 0.4004(4) 0.264(3) Uani 0.5 1 d D U P A -1
Br3 Br 0.44878(9) 0.2692(3) 0.71473(14) 0.2141(11) Uani 0.5 1 d D U P B -1
C46A C 0.4256(10) 0.427(2) 0.713(2) 0.319(18) Uiso 0.5 1 d D U P B -1
H46A H 0.400677 0.413392 0.692662 0.383 Uiso 0.5 1 calc R U P B -1
H46B H 0.426899 0.446403 0.752481 0.383 Uiso 0.5 1 calc R U P B -1
C47A C 0.4361(9) 0.5416(19) 0.6888(11) 0.288(12) Uani 0.5 1 d D U P B -1
H47C H 0.455597 0.528003 0.672735 0.345 Uiso 0.5 1 calc R U P B -1
H47D H 0.416376 0.581997 0.660736 0.345 Uiso 0.5 1 calc R U P B -1
C48A C 0.4470(9) 0.607(3) 0.7436(11) 0.282(12) Uani 0.5 1 d D U P B -1
H48C H 0.462604 0.556903 0.774189 0.339 Uiso 0.5 1 calc R U P B -1
H48D H 0.427147 0.638550 0.755069 0.339 Uiso 0.5 1 calc R U P B -1
C49A C 0.4659(7) 0.704(3) 0.7221(13) 0.264(11) Uani 0.5 1 d D U P B -1
H49C H 0.457026 0.701624 0.680469 0.317 Uiso 0.5 1 calc R U P B -1
H49D H 0.458395 0.783998 0.733763 0.317 Uiso 0.5 1 calc R U P B -1
C50A C 0.5046(7) 0.708(3) 0.7373(7) 0.233(10) Uani 0.5 1 d D U P B -1
H50C H 0.512133 0.646144 0.714237 0.280 Uiso 0.5 1 calc R U P B -1
H50D H 0.511471 0.789659 0.726465 0.280 Uiso 0.5 1 calc R U P B -1
C51A C 0.5241(5) 0.686(3) 0.7969(7) 0.215(9) Uani 0.5 1 d D U P B -1
H51C H 0.512624 0.620526 0.812276 0.258 Uiso 0.5 1 calc R U P B -1
H51D H 0.524137 0.762032 0.818994 0.258 Uiso 0.5 1 calc R U P B -1
C52A C 0.5605(5) 0.6503(16) 0.8015(9) 0.174(7) Uani 0.5 1 d D U P B -1
H52C H 0.572434 0.644079 0.842463 0.208 Uiso 0.5 1 calc R U P B -1
H52D H 0.570735 0.722379 0.788185 0.208 Uiso 0.5 1 calc R U P B -1
C53A C 0.5729(4) 0.5397(16) 0.7755(7) 0.146(6) Uani 0.5 1 d D U P B -1
H53C H 0.598512 0.544892 0.784466 0.175 Uiso 0.5 1 calc R U P B -1
H53D H 0.562997 0.545722 0.734017 0.175 Uiso 0.5 1 calc R U P B -1
Br4 Br 0.56102(6) 0.3750(2) 0.79904(8) 0.1443(6) Uani 0.5 1 d D U P B -1
O1 O 0.68797(8) 0.5753(3) 0.72571(14) 0.0964(10) Uani 1 1 d . . . . .
C1 C 0.64424(10) 0.7311(4) 0.72075(16) 0.0642(9) Uani 1 1 d . . . . .
O2 O 0.51010(8) 0.9338(3) 0.60677(13) 0.0819(8) Uani 1 1 d . . . . .
C2 C 0.65526(11) 0.6252(4) 0.69705(17) 0.0703(10) Uani 1 1 d . . . . .
O3 O 0.52695(7) 0.5035(2) 0.59694(12) 0.0736(7) Uani 1 1 d . . . . .
C3 C 0.63364(11) 0.5732(4) 0.64579(19) 0.0799(12) Uani 1 1 d . . . . .
H3 H 0.641542 0.503125 0.630466 0.096 Uiso 1 1 calc R U . . .
C4 C 0.60156(11) 0.6225(4) 0.61815(17) 0.0720(10) Uani 1 1 d . . . . .
H4 H 0.588038 0.585817 0.583997 0.086 Uiso 1 1 calc R U . . .
O4 O 0.36362(8) 0.9027(3) 0.43636(13) 0.0900(9) Uani 1 1 d . . . . .
C5 C 0.58779(10) 0.7282(3) 0.63934(16) 0.0613(9) Uani 1 1 d . . . . .
O5 O 0.34770(8) 0.4335(2) 0.52126(12) 0.0803(8) Uani 1 1 d . . . . .
C6 C 0.55398(10) 0.7815(3) 0.61081(16) 0.0621(9) Uani 1 1 d . . . . .
O6 O 0.33809(9) 1.0354(3) 0.69231(13) 0.0882(9) Uani 1 1 d . . . . .
C7 C 0.54280(10) 0.8844(3) 0.63560(17) 0.0660(9) Uani 1 1 d . . . . .
C8 C 0.56516(12) 0.9382(4) 0.68624(18) 0.0756(11) Uani 1 1 d . . . . .
H8 H 0.557551 1.008873 0.701516 0.091 Uiso 1 1 calc R U . . .
C10 C 0.61033(10) 0.7819(3) 0.69206(16) 0.0625(9) Uani 1 1 d . . . . .
C9 C 0.59729(11) 0.8894(4) 0.71297(18) 0.0701(10) Uani 1 1 d . . . . .
H9 H 0.611407 0.927601 0.746292 0.084 Uiso 1 1 calc R U . . .
C13 C 0.49477(10) 0.5576(3) 0.57143(15) 0.0599(8) Uani 1 1 d . . . . .
C12 C 0.49506(10) 0.6765(3) 0.54823(15) 0.0607(9) Uani 1 1 d . . . . .
C11 C 0.53090(11) 0.7349(4) 0.55196(16) 0.0672(10) Uani 1 1 d . . . . .
H11A H 0.526688 0.805208 0.525551 0.081 Uiso 1 1 calc R U . . .
H11B H 0.544616 0.673639 0.538201 0.081 Uiso 1 1 calc R U . . .
C14 C 0.46235(10) 0.4975(3) 0.56687(17) 0.0659(9) Uani 1 1 d . . . . .
H14 H 0.462535 0.416692 0.581203 0.079 Uiso 1 1 calc R U . . .
C15 C 0.43080(10) 0.5548(3) 0.54199(16) 0.0636(9) Uani 1 1 d . . . . .
H15 H 0.409829 0.513461 0.540868 0.076 Uiso 1 1 calc R U . . .
C16 C 0.42895(10) 0.6759(3) 0.51772(15) 0.0593(8) Uani 1 1 d . . . . .
C17 C 0.39613(10) 0.7343(3) 0.49101(15) 0.0615(9) Uani 1 1 d . . . . .
C18 C 0.39594(11) 0.8470(4) 0.46244(17) 0.0705(10) Uani 1 1 d . . . . .
C45 C 0.3427(2) 1.2359(5) 0.7325(3) 0.133(2) Uani 1 1 d . . . . .
H45A H 0.349362 1.321243 0.728746 0.200 Uiso 1 1 calc R U . . .
H45B H 0.318090 1.232614 0.731025 0.200 Uiso 1 1 calc R U . . .
H45C H 0.357057 1.202926 0.768677 0.200 Uiso 1 1 calc R U . . .
C44 C 0.34830(17) 1.1595(4) 0.6845(2) 0.1043(17) Uani 1 1 d . . . . .
H44A H 0.333932 1.191923 0.647697 0.125 Uiso 1 1 calc R U . . .
H44B H 0.373085 1.162093 0.685529 0.125 Uiso 1 1 calc R U . . .
C43 C 0.3610(3) 0.2315(5) 0.4955(3) 0.149(3) Uani 1 1 d . . . . .
H43A H 0.363333 0.144944 0.506604 0.223 Uiso 1 1 calc R U . . .
H43B H 0.342935 0.240009 0.459143 0.223 Uiso 1 1 calc R U . . .
H43C H 0.383231 0.261675 0.492120 0.223 Uiso 1 1 calc R U . . .
C42 C 0.35083(17) 0.3060(4) 0.5398(2) 0.1004(16) Uani 1 1 d . . . . .
H42A H 0.328383 0.276356 0.543673 0.120 Uiso 1 1 calc R U . . .
H42B H 0.368863 0.298121 0.576801 0.120 Uiso 1 1 calc R U . . .
C41 C 0.32176(18) 1.0057(8) 0.3621(3) 0.143(3) Uani 1 1 d . . . . .
H41A H 0.319043 1.060129 0.329656 0.215 Uiso 1 1 calc R U . . .
H41B H 0.309642 0.928146 0.349305 0.215 Uiso 1 1 calc R U . . .
H41C H 0.311783 1.045015 0.389156 0.215 Uiso 1 1 calc R U . . .
C40 C 0.35964(16) 0.9811(6) 0.3896(2) 0.1141(18) Uani 1 1 d . . . . .
H40A H 0.369890 0.942160 0.362277 0.137 Uiso 1 1 calc R U . . .
H40B H 0.372036 1.059330 0.402231 0.137 Uiso 1 1 calc R U . . .
C20 C 0.45966(11) 0.8512(4) 0.49060(17) 0.0712(10) Uani 1 1 d . . . . .
H20 H 0.480480 0.892424 0.490807 0.085 Uiso 1 1 calc R U . . .
C19 C 0.42830(12) 0.9039(4) 0.46242(18) 0.0755(11) Uani 1 1 d . . . . .
H19 H 0.427919 0.978711 0.442675 0.091 Uiso 1 1 calc R U . . .
C21 C 0.46230(10) 0.7357(3) 0.51994(15) 0.0601(9) Uani 1 1 d . . . . .
C22 C 0.36092(10) 0.6726(4) 0.48914(16) 0.0667(9) Uani 1 1 d . . . . .
H22A H 0.341909 0.725003 0.465955 0.080 Uiso 1 1 calc R U . . .
H22B H 0.359576 0.593262 0.469170 0.080 Uiso 1 1 calc R U . . .
C23 C 0.35343(9) 0.6474(3) 0.54587(16) 0.0617(9) Uani 1 1 d . . . . .
C24 C 0.34613(10) 0.5258(3) 0.55982(16) 0.0656(9) Uani 1 1 d . . . . .
C25 C 0.33668(11) 0.5015(4) 0.60969(18) 0.0720(10) Uani 1 1 d . . . . .
H25 H 0.331484 0.419729 0.617683 0.086 Uiso 1 1 calc R U . . .
C26 C 0.33490(11) 0.5946(4) 0.64677(18) 0.0704(10) Uani 1 1 d . . . . .
H26 H 0.328786 0.575420 0.679825 0.084 Uiso 1 1 calc R U . . .
C27 C 0.34225(9) 0.7210(3) 0.63582(15) 0.0614(9) Uani 1 1 d . . . . .
C28 C 0.33931(10) 0.8191(4) 0.67296(16) 0.0657(9) Uani 1 1 d . . . . .
C29 C 0.34327(11) 0.9414(4) 0.65663(17) 0.0700(10) Uani 1 1 d . . . . .
C36 C 0.49441(16) 1.0215(6) 0.6356(3) 0.1162(18) Uani 1 1 d . . . . .
H36A H 0.507716 1.099293 0.640933 0.139 Uiso 1 1 calc R U . . .
H36B H 0.495479 0.989189 0.673319 0.139 Uiso 1 1 calc R U . . .
C35 C 0.73931(19) 0.4592(10) 0.7379(4) 0.186(4) Uani 1 1 d . . . . .
H35A H 0.750235 0.396332 0.720595 0.278 Uiso 1 1 calc R U . . .
H35B H 0.753183 0.534627 0.743175 0.278 Uiso 1 1 calc R U . . .
H35C H 0.738090 0.429884 0.774492 0.278 Uiso 1 1 calc R U . . .
C34 C 0.70281(17) 0.4852(8) 0.6998(3) 0.138(2) Uani 1 1 d . . . . .
H34A H 0.703747 0.514530 0.662582 0.165 Uiso 1 1 calc R U . . .
H34B H 0.688595 0.409379 0.694021 0.165 Uiso 1 1 calc R U . . .
C33 C 0.32946(11) 0.7955(4) 0.72808(17) 0.0691(10) Uani 1 1 d . . . . .
H33A H 0.307807 0.746110 0.717753 0.083 Uiso 1 1 calc R U . . .
H33B H 0.323620 0.875987 0.741402 0.083 Uiso 1 1 calc R U . . .
C32 C 0.35100(10) 0.7457(3) 0.58369(16) 0.0601(9) Uani 1 1 d . . . . .
C31 C 0.35551(11) 0.8731(4) 0.57081(17) 0.0707(10) Uani 1 1 d . . . . .
H31 H 0.361237 0.892704 0.537455 0.085 Uiso 1 1 calc R U . . .
C30 C 0.35166(12) 0.9667(4) 0.60593(18) 0.0754(11) Uani 1 1 d . . . . .
H30 H 0.354641 1.049311 0.596141 0.090 Uiso 1 1 calc R U . . .
C37 C 0.4579(2) 1.0454(9) 0.6034(4) 0.175(4) Uani 1 1 d . . . . .
H37A H 0.447878 1.104891 0.623750 0.263 Uiso 1 1 calc R U . . .
H37B H 0.456847 1.078644 0.566314 0.263 Uiso 1 1 calc R U . . .
H37C H 0.444626 0.968688 0.598656 0.263 Uiso 1 1 calc R U . . .
C38 C 0.52742(11) 0.3767(4) 0.61649(18) 0.0742(11) Uani 1 1 d . . . . .
H38A H 0.514398 0.323082 0.585118 0.089 Uiso 1 1 calc R U . . .
H38B H 0.516318 0.371539 0.646987 0.089 Uiso 1 1 calc R U . . .
C39 C 0.56560(13) 0.3356(4) 0.6384(2) 0.0916(13) Uani 1 1 d . . . . .
H39A H 0.566664 0.250722 0.651746 0.137 Uiso 1 1 calc R U . . .
H39B H 0.576300 0.340828 0.607827 0.137 Uiso 1 1 calc R U . . .
H39C H 0.578213 0.389088 0.669445 0.137 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 '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
C47 C46 Br1 145(3) . . ?
C47 C46 H460 100.6 . . ?
Br1 C46 H460 100.6 . . ?
C47 C46 H461 100.6 . . ?
Br1 C46 H461 100.6 . . ?
H460 C46 H461 104.3 . . ?
C46 C47 C48 163(3) . . ?
C46 C47 H47A 95.4 . . ?
C48 C47 H47A 95.4 . . ?
C46 C47 H47B 95.4 . . ?
C48 C47 H47B 95.4 . . ?
H47A C47 H47B 103.3 . . ?
C49 C48 C47 151(4) . . ?
C49 C48 H48A 98.9 . . ?
C47 C48 H48A 98.9 . . ?
C49 C48 H48B 98.9 . . ?
C47 C48 H48B 98.9 . . ?
H48A C48 H48B 103.9 . . ?
C48 C49 C50 144(4) . . ?
C48 C49 H49A 100.9 . . ?
C50 C49 H49A 100.9 . . ?
C48 C49 H49B 100.9 . . ?
C50 C49 H49B 100.9 . . ?
H49A C49 H49B 104.4 . . ?
C51 C50 C49 135(3) . . ?
C51 C50 H50A 103.3 . . ?
C49 C50 H50A 103.3 . . ?
C51 C50 H50B 103.3 . . ?
C49 C50 H50B 103.3 . . ?
H50A C50 H50B 105.2 . . ?
C50 C51 C52 135(3) . . ?
C50 C51 H51A 103.5 . . ?
C52 C51 H51A 103.5 . . ?
C50 C51 H51B 103.5 . . ?
C52 C51 H51B 103.5 . . ?
H51A C51 H51B 105.3 . . ?
C53 C52 C51 144(3) . . ?
C53 C52 H52A 100.9 . . ?
C51 C52 H52A 100.9 . . ?
C53 C52 H52B 100.9 . . ?
C51 C52 H52B 100.9 . . ?
H52A C52 H52B 104.4 . . ?
C52 C53 Br2 172(3) . . ?
C52 C53 H53A 92.6 . . ?
Br2 C53 H53A 92.6 . . ?
C52 C53 H53B 92.6 . . ?
Br2 C53 H53B 92.6 . . ?
H53A C53 H53B 103.0 . . ?
C47A C46A Br3 123.5(18) . . ?
C47A C46A H46A 106.5 . . ?
Br3 C46A H46A 106.5 . . ?
C47A C46A H46B 106.5 . . ?
Br3 C46A H46B 106.5 . . ?
H46A C46A H46B 106.5 . . ?
C48A C47A C46A 94(3) . . ?
C48A C47A H47C 112.9 . . ?
C46A C47A H47C 112.9 . . ?
C48A C47A H47D 112.9 . . ?
C46A C47A H47D 112.9 . . ?
H47C C47A H47D 110.3 . . ?
C47A C48A C49A 93(2) . . ?
C47A C48A H48C 113.1 . . ?
C49A C48A H48C 113.1 . . ?
C47A C48A H48D 113.1 . . ?
C49A C48A H48D 113.1 . . ?
H48C C48A H48D 110.5 . . ?
C50A C49A C48A 122(3) . . ?
C50A C49A H49C 106.8 . . ?
C48A C49A H49C 106.8 . . ?
C50A C49A H49D 106.8 . . ?
C48A C49A H49D 106.8 . . ?
H49C C49A H49D 106.6 . . ?
C51A C50A C49A 117(2) . . ?
C51A C50A H50C 108.1 . . ?
C49A C50A H50C 108.1 . . ?
C51A C50A H50D 108.1 . . ?
C49A C50A H50D 108.1 . . ?
H50C C50A H50D 107.3 . . ?
C50A C51A C52A 110(2) . . ?
C50A C51A H51C 109.8 . . ?
C52A C51A H51C 109.8 . . ?
C50A C51A H51D 109.8 . . ?
C52A C51A H51D 109.8 . . ?
H51C C51A H51D 108.2 . . ?
C51A C52A C53A 128.1(18) . . ?
C51A C52A H52C 105.3 . . ?
C53A C52A H52C 105.3 . . ?
C51A C52A H52D 105.3 . . ?
C53A C52A H52D 105.3 . . ?
H52C C52A H52D 106.0 . . ?
C52A C53A Br4 116.8(12) . . ?
C52A C53A H53C 108.1 . . ?
Br4 C53A H53C 108.1 . . ?
C52A C53A H53D 108.1 . . ?
Br4 C53A H53D 108.1 . . ?
H53C C53A H53D 107.3 . . ?
C34 O1 C2 120.0(4) . . ?
C2 C1 C10 118.0(3) . . ?
C2 C1 C33 118.9(4) . 2_656 ?
C10 C1 C33 122.7(3) . 2_656 ?
C7 O2 C36 118.7(4) . . ?
O1 C2 C1 117.6(3) . . ?
O1 C2 C3 121.8(4) . . ?
C1 C2 C3 120.6(4) . . ?
C13 O3 C38 118.0(3) . . ?
C4 C3 C2 121.3(4) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C3 C4 C5 122.3(4) . . ?
C3 C4 H4 118.9 . . ?
C5 C4 H4 118.9 . . ?
C18 O4 C40 120.2(4) . . ?
C4 C5 C6 123.0(3) . . ?
C4 C5 C10 116.1(4) . . ?
C6 C5 C10 120.9(3) . . ?
C24 O5 C42 118.9(3) . . ?
C7 C6 C5 118.4(3) . . ?
C7 C6 C11 119.2(4) . . ?
C5 C6 C11 122.3(3) . . ?
C29 O6 C44 119.6(3) . . ?
O2 C7 C6 116.9(3) . . ?
O2 C7 C8 122.5(3) . . ?
C6 C7 C8 120.5(4) . . ?
C9 C8 C7 121.3(4) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C9 C10 C1 121.6(3) . . ?
C9 C10 C5 116.7(4) . . ?
C1 C10 C5 121.7(3) . . ?
C8 C9 C10 122.1(4) . . ?
C8 C9 H9 119.0 . . ?
C10 C9 H9 119.0 . . ?
O3 C13 C12 116.9(3) . . ?
O3 C13 C14 122.9(3) . . ?
C12 C13 C14 120.2(3) . . ?
C13 C12 C21 119.2(3) . . ?
C13 C12 C11 118.0(3) . . ?
C21 C12 C11 122.7(3) . . ?
C12 C11 C6 118.0(3) . . ?
C12 C11 H11A 107.8 . . ?
C6 C11 H11A 107.8 . . ?
C12 C11 H11B 107.8 . . ?
C6 C11 H11B 107.8 . . ?
H11A C11 H11B 107.1 . . ?
C15 C14 C13 121.4(3) . . ?
C15 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
C14 C15 C16 121.7(3) . . ?
C14 C15 H15 119.2 . . ?
C16 C15 H15 119.2 . . ?
C17 C16 C15 121.6(3) . . ?
C17 C16 C21 121.3(3) . . ?
C15 C16 C21 117.0(3) . . ?
C18 C17 C16 118.8(3) . . ?
C18 C17 C22 119.4(3) . . ?
C16 C17 C22 121.6(3) . . ?
O4 C18 C17 118.1(3) . . ?
O4 C18 C19 121.7(3) . . ?
C17 C18 C19 120.2(4) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O6 C44 C45 106.9(4) . . ?
O6 C44 H44A 110.3 . . ?
C45 C44 H44A 110.3 . . ?
O6 C44 H44B 110.3 . . ?
C45 C44 H44B 110.3 . . ?
H44A C44 H44B 108.6 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O5 C42 C43 107.2(4) . . ?
O5 C42 H42A 110.3 . . ?
C43 C42 H42A 110.3 . . ?
O5 C42 H42B 110.3 . . ?
C43 C42 H42B 110.3 . . ?
H42A C42 H42B 108.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O4 C40 C41 109.6(5) . . ?
O4 C40 H40A 109.8 . . ?
C41 C40 H40A 109.8 . . ?
O4 C40 H40B 109.8 . . ?
C41 C40 H40B 109.8 . . ?
H40A C40 H40B 108.2 . . ?
C19 C20 C21 122.8(4) . . ?
C19 C20 H20 118.6 . . ?
C21 C20 H20 118.6 . . ?
C20 C19 C18 120.8(4) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C20 C21 C12 123.6(3) . . ?
C20 C21 C16 115.9(3) . . ?
C12 C21 C16 120.4(3) . . ?
C23 C22 C17 118.1(3) . . ?
C23 C22 H22A 107.8 . . ?
C17 C22 H22A 107.8 . . ?
C23 C22 H22B 107.8 . . ?
C17 C22 H22B 107.8 . . ?
H22A C22 H22B 107.1 . . ?
C24 C23 C32 118.1(3) . . ?
C24 C23 C22 119.8(3) . . ?
C32 C23 C22 121.9(3) . . ?
O5 C24 C23 116.5(3) . . ?
O5 C24 C25 122.6(3) . . ?
C23 C24 C25 120.9(4) . . ?
C26 C25 C24 121.4(4) . . ?
C26 C25 H25 119.3 . . ?
C24 C25 H25 119.3 . . ?
C25 C26 C27 121.0(3) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 H26 119.5 . . ?
C28 C27 C26 121.5(3) . . ?
C28 C27 C32 121.2(3) . . ?
C26 C27 C32 117.1(3) . . ?
C29 C28 C27 118.4(3) . . ?
C29 C28 C33 119.2(3) . . ?
C27 C28 C33 122.2(3) . . ?
O6 C29 C28 116.9(3) . . ?
O6 C29 C30 122.3(3) . . ?
C28 C29 C30 120.8(4) . . ?
O2 C36 C37 111.0(5) . . ?
O2 C36 H36A 109.4 . . ?
C37 C36 H36A 109.4 . . ?
O2 C36 H36B 109.4 . . ?
C37 C36 H36B 109.4 . . ?
H36A C36 H36B 108.0 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O1 C34 C35 108.0(6) . . ?
O1 C34 H34A 110.1 . . ?
C35 C34 H34A 110.1 . . ?
O1 C34 H34B 110.1 . . ?
C35 C34 H34B 110.1 . . ?
H34A C34 H34B 108.4 . . ?
C28 C33 C1 120.2(3) . 2_656 ?
C28 C33 H33A 107.3 . . ?
C1 C33 H33A 107.3 2_656 . ?
C28 C33 H33B 107.3 . . ?
C1 C33 H33B 107.3 2_656 . ?
H33A C33 H33B 106.9 . . ?
C31 C32 C23 121.9(3) . . ?
C31 C32 C27 116.8(3) . . ?
C23 C32 C27 121.3(3) . . ?
C30 C31 C32 121.5(3) . . ?
C30 C31 H31 119.2 . . ?
C32 C31 H31 119.2 . . ?
C31 C30 C29 121.1(4) . . ?
C31 C30 H30 119.4 . . ?
C29 C30 H30 119.4 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O3 C38 C39 107.8(4) . . ?
O3 C38 H38A 110.2 . . ?
C39 C38 H38A 110.2 . . ?
O3 C38 H38B 110.2 . . ?
C39 C38 H38B 110.2 . . ?
H38A C38 H38B 108.5 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
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
Br1 C46 1.896(19) . ?
C46 C47 1.219(16) . ?
C46 H460 0.9700 . ?
C46 H461 0.9700 . ?
C47 C48 1.252(15) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 C49 1.250(15) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 C50 1.265(15) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 C51 1.261(16) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 C52 1.300(15) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 C53 1.207(14) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 Br2 1.852(17) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
Br3 C46A 1.91(2) . ?
C46A C47A 1.471(17) . ?
C46A H46A 0.9700 . ?
C46A H46B 0.9700 . ?
C47A C48A 1.451(16) . ?
C47A H47C 0.9700 . ?
C47A H47D 0.9700 . ?
C48A C49A 1.466(16) . ?
C48A H48C 0.9700 . ?
C48A H48D 0.9700 . ?
C49A C50A 1.460(16) . ?
C49A H49C 0.9700 . ?
C49A H49D 0.9700 . ?
C50A C51A 1.443(15) . ?
C50A H50C 0.9700 . ?
C50A H50D 0.9700 . ?
C51A C52A 1.456(15) . ?
C51A H51C 0.9700 . ?
C51A H51D 0.9700 . ?
C52A C53A 1.490(14) . ?
C52A H52C 0.9700 . ?
C52A H52D 0.9700 . ?
C53A Br4 1.949(16) . ?
C53A H53C 0.9700 . ?
C53A H53D 0.9700 . ?
O1 C34 1.374(6) . ?
O1 C2 1.376(5) . ?
C1 C2 1.396(5) . ?
C1 C10 1.418(5) . ?
C1 C33 1.526(5) 2_656 ?
O2 C7 1.375(5) . ?
O2 C36 1.419(6) . ?
C2 C3 1.399(6) . ?
O3 C13 1.363(4) . ?
O3 C38 1.433(5) . ?
C3 C4 1.349(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.415(5) . ?
C4 H4 0.9300 . ?
O4 C18 1.377(5) . ?
O4 C40 1.384(5) . ?
C5 C6 1.424(5) . ?
C5 C10 1.444(5) . ?
O5 C24 1.376(5) . ?
O5 C42 1.428(5) . ?
C6 C7 1.387(5) . ?
C6 C11 1.533(5) . ?
O6 C29 1.382(5) . ?
O6 C44 1.415(5) . ?
C7 C8 1.406(6) . ?
C8 C9 1.344(6) . ?
C8 H8 0.9300 . ?
C10 C9 1.413(5) . ?
C9 H9 0.9300 . ?
C13 C12 1.391(5) . ?
C13 C14 1.404(5) . ?
C12 C21 1.417(5) . ?
C12 C11 1.522(5) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C14 C15 1.355(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.414(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.408(5) . ?
C16 C21 1.447(5) . ?
C17 C18 1.389(5) . ?
C17 C22 1.524(5) . ?
C18 C19 1.413(6) . ?
C45 C44 1.496(7) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C43 C42 1.489(7) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C41 C40 1.466(8) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C20 C19 1.345(6) . ?
C20 C21 1.413(5) . ?
C20 H20 0.9300 . ?
C19 H19 0.9300 . ?
C22 C23 1.521(5) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.393(5) . ?
C23 C32 1.419(5) . ?
C24 C25 1.398(5) . ?
C25 C26 1.360(6) . ?
C25 H25 0.9300 . ?
C26 C27 1.422(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.411(5) . ?
C27 C32 1.436(5) . ?
C28 C29 1.388(5) . ?
C28 C33 1.526(5) . ?
C29 C30 1.397(5) . ?
C36 C37 1.441(9) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C35 C34 1.487(9) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C32 C31 1.418(5) . ?
C31 C30 1.354(5) . ?
C31 H31 0.9300 . ?
C30 H30 0.9300 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 C39 1.504(6) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 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
Br1 C46 C47 C48 170(9) . . . . ?
C46 C47 C48 C49 -168(10) . . . . ?
C47 C48 C49 C50 180(100) . . . . ?
C48 C49 C50 C51 -177(4) . . . . ?
C49 C50 C51 C52 -177(3) . . . . ?
C50 C51 C52 C53 -178(4) . . . . ?
Br3 C46A C47A C48A -115(4) . . . . ?
C46A C47A C48A C49A 166(3) . . . . ?
C47A C48A C49A C50A -105(3) . . . . ?
C48A C49A C50A C51A -44(4) . . . . ?
C49A C50A C51A C52A 160(3) . . . . ?
C50A C51A C52A C53A -61(4) . . . . ?
C51A C52A C53A Br4 -62(3) . . . . ?
C34 O1 C2 C1 -168.9(5) . . . . ?
C34 O1 C2 C3 10.7(7) . . . . ?
C10 C1 C2 O1 -178.9(4) . . . . ?
C33 C1 C2 O1 8.0(5) 2_656 . . . ?
C10 C1 C2 C3 1.4(6) . . . . ?
C33 C1 C2 C3 -171.7(4) 2_656 . . . ?
O1 C2 C3 C4 179.7(4) . . . . ?
C1 C2 C3 C4 -0.6(7) . . . . ?
C2 C3 C4 C5 -0.6(7) . . . . ?
C3 C4 C5 C6 -179.9(4) . . . . ?
C3 C4 C5 C10 0.9(6) . . . . ?
C4 C5 C6 C7 179.3(3) . . . . ?
C10 C5 C6 C7 -1.5(5) . . . . ?
C4 C5 C6 C11 -5.1(5) . . . . ?
C10 C5 C6 C11 174.1(3) . . . . ?
C36 O2 C7 C6 167.3(4) . . . . ?
C36 O2 C7 C8 -16.1(6) . . . . ?
C5 C6 C7 O2 179.7(3) . . . . ?
C11 C6 C7 O2 4.0(5) . . . . ?
C5 C6 C7 C8 3.0(5) . . . . ?
C11 C6 C7 C8 -172.7(3) . . . . ?
O2 C7 C8 C9 -178.7(4) . . . . ?
C6 C7 C8 C9 -2.2(6) . . . . ?
C2 C1 C10 C9 -179.5(3) . . . . ?
C33 C1 C10 C9 -6.7(5) 2_656 . . . ?
C2 C1 C10 C5 -1.1(5) . . . . ?
C33 C1 C10 C5 171.8(3) 2_656 . . . ?
C4 C5 C10 C9 178.5(3) . . . . ?
C6 C5 C10 C9 -0.8(5) . . . . ?
C4 C5 C10 C1 -0.1(5) . . . . ?
C6 C5 C10 C1 -179.3(3) . . . . ?
C7 C8 C9 C10 -0.2(6) . . . . ?
C1 C10 C9 C8 -179.8(4) . . . . ?
C5 C10 C9 C8 1.7(6) . . . . ?
C38 O3 C13 C12 -174.4(3) . . . . ?
C38 O3 C13 C14 4.1(5) . . . . ?
O3 C13 C12 C21 178.4(3) . . . . ?
C14 C13 C12 C21 -0.1(5) . . . . ?
O3 C13 C12 C11 1.3(5) . . . . ?
C14 C13 C12 C11 -177.3(3) . . . . ?
C13 C12 C11 C6 -72.8(4) . . . . ?
C21 C12 C11 C6 110.2(4) . . . . ?
C7 C6 C11 C12 -68.1(5) . . . . ?
C5 C6 C11 C12 116.3(4) . . . . ?
O3 C13 C14 C15 179.0(4) . . . . ?
C12 C13 C14 C15 -2.6(6) . . . . ?
C13 C14 C15 C16 2.2(6) . . . . ?
C14 C15 C16 C17 178.9(4) . . . . ?
C14 C15 C16 C21 0.7(5) . . . . ?
C15 C16 C17 C18 -173.0(3) . . . . ?
C21 C16 C17 C18 5.1(5) . . . . ?
C15 C16 C17 C22 2.7(5) . . . . ?
C21 C16 C17 C22 -179.3(3) . . . . ?
C40 O4 C18 C17 -153.4(5) . . . . ?
C40 O4 C18 C19 28.9(7) . . . . ?
C16 C17 C18 O4 179.7(3) . . . . ?
C22 C17 C18 O4 4.0(5) . . . . ?
C16 C17 C18 C19 -2.6(6) . . . . ?
C22 C17 C18 C19 -178.3(4) . . . . ?
C29 O6 C44 C45 -174.6(5) . . . . ?
C24 O5 C42 C43 -166.1(5) . . . . ?
C18 O4 C40 C41 167.5(5) . . . . ?
C21 C20 C19 C18 2.1(7) . . . . ?
O4 C18 C19 C20 176.6(4) . . . . ?
C17 C18 C19 C20 -1.0(6) . . . . ?
C19 C20 C21 C12 177.8(4) . . . . ?
C19 C20 C21 C16 0.3(6) . . . . ?
C13 C12 C21 C20 -174.2(3) . . . . ?
C11 C12 C21 C20 2.7(5) . . . . ?
C13 C12 C21 C16 3.1(5) . . . . ?
C11 C12 C21 C16 -179.9(3) . . . . ?
C17 C16 C21 C20 -4.0(5) . . . . ?
C15 C16 C21 C20 174.2(3) . . . . ?
C17 C16 C21 C12 178.5(3) . . . . ?
C15 C16 C21 C12 -3.4(5) . . . . ?
C18 C17 C22 C23 -121.7(4) . . . . ?
C16 C17 C22 C23 62.7(5) . . . . ?
C17 C22 C23 C24 -122.7(4) . . . . ?
C17 C22 C23 C32 62.0(5) . . . . ?
C42 O5 C24 C23 162.0(4) . . . . ?
C42 O5 C24 C25 -20.0(6) . . . . ?
C32 C23 C24 O5 178.1(3) . . . . ?
C22 C23 C24 O5 2.7(5) . . . . ?
C32 C23 C24 C25 0.0(6) . . . . ?
C22 C23 C24 C25 -175.4(4) . . . . ?
O5 C24 C25 C26 -179.2(4) . . . . ?
C23 C24 C25 C26 -1.2(6) . . . . ?
C24 C25 C26 C27 0.7(6) . . . . ?
C25 C26 C27 C28 177.8(4) . . . . ?
C25 C26 C27 C32 1.0(6) . . . . ?
C26 C27 C28 C29 -173.4(4) . . . . ?
C32 C27 C28 C29 3.3(6) . . . . ?
C26 C27 C28 C33 2.3(6) . . . . ?
C32 C27 C28 C33 179.0(3) . . . . ?
C44 O6 C29 C28 167.8(4) . . . . ?
C44 O6 C29 C30 -13.0(6) . . . . ?
C27 C28 C29 O6 176.2(4) . . . . ?
C33 C28 C29 O6 0.3(6) . . . . ?
C27 C28 C29 C30 -3.0(6) . . . . ?
C33 C28 C29 C30 -178.8(4) . . . . ?
C7 O2 C36 C37 -169.3(6) . . . . ?
C2 O1 C34 C35 174.1(6) . . . . ?
C29 C28 C33 C1 -113.9(4) . . . 2_656 ?
C27 C28 C33 C1 70.4(5) . . . 2_656 ?
C24 C23 C32 C31 -175.5(4) . . . . ?
C22 C23 C32 C31 -0.1(6) . . . . ?
C24 C23 C32 C27 1.7(5) . . . . ?
C22 C23 C32 C27 177.0(3) . . . . ?
C28 C27 C32 C31 -1.7(5) . . . . ?
C26 C27 C32 C31 175.1(4) . . . . ?
C28 C27 C32 C23 -179.0(3) . . . . ?
C26 C27 C32 C23 -2.2(5) . . . . ?
C23 C32 C31 C30 177.1(4) . . . . ?
C27 C32 C31 C30 -0.1(6) . . . . ?
C32 C31 C30 C29 0.4(7) . . . . ?
O6 C29 C30 C31 -177.9(4) . . . . ?
C28 C29 C30 C31 1.2(7) . . . . ?
C13 O3 C38 C39 175.5(3) . . . . ?
