#------------------------------------------------------------------------------
#$Date: 2025-08-21 22:04:39 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301851 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/41/7054167.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_7054167
loop_
_publ_author_name
'Perret, Florent'
'Suwinska, Kinga'
'Bertino Ghera, Bernard'
'Parrot-Lopez, Hélène'
'Coleman, Anthony W.'
_publ_section_title
;
 Synthesis, solid state structures and interfacial properties of new
 para-phosphonato-O-alkoxy-calix[8]arene derivatives
;
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              893
_journal_page_last               900
_journal_paper_doi               10.1039/b616480n
_journal_volume                  31
_journal_year                    2007
_chemical_formula_sum            'C88 H104 Br8 O8'
_chemical_formula_weight         1928.99
_chemical_name_common            awc8044
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                107.079(1)
_cell_angle_beta                 90.820(1)
_cell_angle_gamma                114.725(1)
_cell_formula_units_Z            2
_cell_length_a                   15.8507(3)
_cell_length_b                   16.6896(3)
_cell_length_c                   18.4507(4)
_cell_measurement_reflns_used    68169
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     4184.80(15)
_computing_cell_refinement       'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_data_collection
'Collect data collection software (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  KappaApexII
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0927
_diffrn_reflns_av_sigmaI/netI    0.0747
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            68169
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    3.886
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            transparent
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.20
_refine_diff_density_max         4.761
_refine_diff_density_min         -1.844
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.07
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     944
_refine_ls_number_reflns         18835
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.07
_refine_ls_R_factor_all          0.119
_refine_ls_R_factor_gt           0.079
_refine_ls_shift/su_max          0.068
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0463P)²+39.1913P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.164
_refine_ls_wR_factor_ref         0.181
_reflns_number_gt                13533
_reflns_number_total             18835
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            b616480n.txt
_cod_data_source_block           awc8044
_cod_original_cell_volume        4186.09(17)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7054167
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.0777(4) 0.3539(4) 0.1678(3) 0.0190(13) Uani 1 1 d . . .
C2 C 0.0492(5) 0.3126(4) 0.0880(4) 0.0214(13) Uani 1 1 d . . .
C3 C 0.0743(5) 0.2420(5) 0.0495(4) 0.0237(14) Uani 1 1 d . . .
H3 H 0.0558 0.2124 -0.0044 0.028 Uiso 1 1 calc R . .
C4 C 0.1254(5) 0.2157(5) 0.0897(4) 0.0255(14) Uani 1 1 d . . .
C5 C 0.1530(5) 0.2553(4) 0.1685(4) 0.0227(14) Uani 1 1 d . . .
H5 H 0.1876 0.2348 0.1950 0.027 Uiso 1 1 calc R . .
C6 C 0.1287(4) 0.3261(4) 0.2086(4) 0.0211(13) Uani 1 1 d . . .
C7 C -0.0295(5) 0.4098(5) 0.2292(4) 0.0326(17) Uani 1 1 d . . .
H7A H -0.0434 0.3685 0.2609 0.039 Uiso 1 1 calc R . .
H7B H -0.0786 0.3783 0.1832 0.039 Uiso 1 1 calc R . .
C8 C -0.0273(6) 0.5033(6) 0.2753(5) 0.043(2) Uani 1 1 d . . .
H8A H -0.0001 0.5481 0.2471 0.052 Uiso 1 1 calc R . .
H8B H -0.0926 0.4944 0.2799 0.052 Uiso 1 1 calc R . .
C9 C 0.0277(9) 0.5428(9) 0.3523(6) 0.084(4) Uani 1 1 d . . .
H9A H 0.0924 0.5499 0.3480 0.101 Uiso 1 1 calc R . .
H9B H -0.0009 0.4995 0.3814 0.101 Uiso 1 1 calc R . .
C10 C 0.0313(11) 0.6390(10) 0.3960(8) 0.116(6) Uani 1 1 d . . .
H10A H 0.0651 0.6836 0.3699 0.173 Uiso 1 1 calc R . .
H10B H 0.0640 0.6614 0.4486 0.173 Uiso 1 1 calc R . .
H10C H -0.0329 0.6328 0.3973 0.173 Uiso 1 1 calc R . .
C11 C 0.1597(5) 0.3763(5) 0.2952(4) 0.0255(15) Uani 1 1 d . . .
H11A H 0.2035 0.4426 0.3044 0.031 Uiso 1 1 calc R . .
H11B H 0.1038 0.3746 0.3193 0.031 Uiso 1 1 calc R . .
C12 C 0.1546(4) 0.2543(4) 0.3530(3) 0.0183(12) Uani 1 1 d . . .
C13 C 0.2073(5) 0.3342(4) 0.3335(4) 0.0213(13) Uani 1 1 d . . .
C14 C 0.3051(5) 0.3720(4) 0.3478(3) 0.0209(13) Uani 1 1 d . . .
H14 H 0.3428 0.4276 0.3372 0.025 Uiso 1 1 calc R . .
C15 C 0.3468(4) 0.3277(4) 0.3775(4) 0.0201(13) Uani 1 1 d . . .
C16 C 0.2949(4) 0.2457(4) 0.3917(3) 0.0176(12) Uani 1 1 d . . .
H16 H 0.3256 0.2154 0.4096 0.021 Uiso 1 1 calc R . .
C17 C 0.1977(4) 0.2078(4) 0.3795(3) 0.0168(12) Uani 1 1 d . . .
C18 C 0.0225(5) 0.2434(5) 0.4137(4) 0.0302(16) Uani 1 1 d . . .
H18A H 0.0432 0.3117 0.4344 0.036 Uiso 1 1 calc R . .
H18B H 0.0467 0.2244 0.4521 0.036 Uiso 1 1 calc R . .
C19 C -0.0858(5) 0.1912(5) 0.3964(4) 0.0310(16) Uani 1 1 d . . .
H19A H -0.1048 0.1243 0.3688 0.037 Uiso 1 1 calc R . .
H19B H -0.1106 0.1960 0.4457 0.037 Uiso 1 1 calc R . .
C20 C -0.1302(5) 0.2275(5) 0.3494(5) 0.0365(18) Uani 1 1 d . . .
H20A H -0.1067 0.2218 0.2996 0.044 Uiso 1 1 calc R . .
H20B H -0.1113 0.2946 0.3766 0.044 Uiso 1 1 calc R . .
C21 C -0.2365(6) 0.1750(6) 0.3348(6) 0.054(2) Uani 1 1 d . . .
H21A H -0.2556 0.1081 0.3107 0.080 Uiso 1 1 calc R . .
H21B H -0.2622 0.1974 0.3006 0.080 Uiso 1 1 calc R . .
H21C H -0.2605 0.1857 0.3836 0.080 Uiso 1 1 calc R . .
C22 C 0.1375(4) 0.1169(4) 0.3940(4) 0.0197(13) Uani 1 1 d . . .
H22A H 0.1273 0.1315 0.4482 0.024 Uiso 1 1 calc R . .
H22B H 0.0752 0.0866 0.3613 0.024 Uiso 1 1 calc R . .
C23 C 0.1790(4) -0.0025(4) 0.3021(3) 0.0167(12) Uani 1 1 d . . .
C24 C 0.1801(4) 0.0481(4) 0.3779(3) 0.0165(12) Uani 1 1 d . . .
C25 C 0.2195(4) 0.0351(4) 0.4386(4) 0.0197(13) Uani 1 1 d . . .
H25 H 0.2226 0.0708 0.4901 0.024 Uiso 1 1 calc R . .
C26 C 0.2541(4) -0.0304(5) 0.4229(4) 0.0224(13) Uani 1 1 d . . .
C27 C 0.2524(4) -0.0822(5) 0.3485(4) 0.0238(14) Uani 1 1 d . . .
H27 H 0.2765 -0.1271 0.3396 0.029 Uiso 1 1 calc R . .
C28 C 0.2156(4) -0.0685(4) 0.2870(4) 0.0205(13) Uani 1 1 d . . .
C29 C 0.0430(5) -0.0343(5) 0.2203(4) 0.0254(14) Uani 1 1 d . . .
H29A H 0.0132 -0.0444 0.2656 0.030 Uiso 1 1 calc R . .
H29B H 0.0241 -0.0960 0.1806 0.030 Uiso 1 1 calc R . .
C30 C 0.0105(5) 0.0235(5) 0.1897(4) 0.0303(16) Uani 1 1 d . . .
H30A H 0.0306 0.0230 0.1390 0.036 Uiso 1 1 calc R . .
H30B H 0.0410 0.0889 0.2248 0.036 Uiso 1 1 calc R . .
C31 C -0.0954(6) -0.0115(6) 0.1809(5) 0.0396(19) Uani 1 1 d . . .
H31A H -0.1256 -0.0761 0.1443 0.047 Uiso 1 1 calc R . .
H31B H -0.1155 -0.0135 0.2311 0.047 Uiso 1 1 calc R . .
C32 C -0.1294(7) 0.0476(7) 0.1531(5) 0.057(3) Uani 1 1 d . . .
H32A H -0.1031 0.1107 0.1906 0.086 Uiso 1 1 calc R . .
H32B H -0.1982 0.0198 0.1468 0.086 Uiso 1 1 calc R . .
H32C H -0.1090 0.0507 0.1037 0.086 Uiso 1 1 calc R . .
C33 C 0.2158(4) -0.1223(5) 0.2063(4) 0.0238(14) Uani 1 1 d . . .
H33A H 0.2598 -0.1502 0.2074 0.029 Uiso 1 1 calc R . .
H33B H 0.2405 -0.0781 0.1773 0.029 Uiso 1 1 calc R . .
C34 C 0.1063(5) -0.2337(5) 0.0828(4) 0.0230(14) Uani 1 1 d . . .
C35 C 0.1201(4) -0.2002(4) 0.1627(4) 0.0200(13) Uani 1 1 d . . .
C36 C 0.0479(4) -0.2393(4) 0.2015(4) 0.0191(13) Uani 1 1 d . . .
H36 H 0.0569 -0.2175 0.2560 0.023 Uiso 1 1 calc R . .
C37 C -0.0375(5) -0.3106(4) 0.1599(4) 0.0219(13) Uani 1 1 d . . .
C38 C -0.0512(4) -0.3449(4) 0.0811(4) 0.0214(13) Uani 1 1 d . . .
H38 H -0.1099 -0.3947 0.0539 0.026 Uiso 1 1 calc R . .
C39 C 0.0213(5) -0.3066(4) 0.0406(4) 0.0215(13) Uani 1 1 d . . .
C40 C 0.1794(5) -0.1208(5) 0.0224(4) 0.0224(13) Uani 1 1 d . . .
H40A H 0.1810 -0.0700 0.0676 0.027 Uiso 1 1 calc R . .
H40B H 0.1212 -0.1441 -0.0140 0.027 Uiso 1 1 calc R . .
C41 C 0.2650(5) -0.0845(5) -0.0158(4) 0.0266(15) Uani 1 1 d . . .
H41A H 0.3221 -0.0635 0.0210 0.032 Uiso 1 1 calc R . .
H41B H 0.2682 -0.0294 -0.0279 0.032 Uiso 1 1 calc R . .
C42 C 0.2654(5) -0.1562(5) -0.0892(5) 0.0341(17) Uani 1 1 d . . .
H42A H 0.2067 -0.1801 -0.1251 0.041 Uiso 1 1 calc R . .
H42B H 0.2667 -0.2095 -0.0769 0.041 Uiso 1 1 calc R . .
C43 C 0.3500(6) -0.1146(6) -0.1282(5) 0.045(2) Uani 1 1 d . . .
H43A H 0.3473 -0.0636 -0.1427 0.067 Uiso 1 1 calc R . .
H43B H 0.3487 -0.1631 -0.1743 0.067 Uiso 1 1 calc R . .
H43C H 0.4082 -0.0903 -0.0926 0.067 Uiso 1 1 calc R . .
C44 C 0.0068(5) -0.3451(5) -0.0460(4) 0.0236(14) Uani 1 1 d . . .
H44A H -0.0257 -0.4142 -0.0619 0.028 Uiso 1 1 calc R . .
H44B H 0.0693 -0.3276 -0.0626 0.028 Uiso 1 1 calc R . .
C45 C 0.4008(4) 0.1466(4) -0.1743(4) 0.0189(13) Uani 1 1 d . . .
C46 C 0.3420(5) 0.1657(4) -0.2166(4) 0.0223(13) Uani 1 1 d . . .
C47 C 0.3071(5) 0.2285(5) -0.1772(4) 0.0258(14) Uani 1 1 d . . .
H47 H 0.2660 0.2422 -0.2039 0.031 Uiso 1 1 calc R . .
C48 C 0.3342(5) 0.2695(5) -0.0991(4) 0.0274(15) Uani 1 1 d . . .
C49 C 0.3942(5) 0.2529(5) -0.0570(4) 0.0231(14) Uani 1 1 d . . .
H49 H 0.4117 0.2835 -0.0031 0.028 Uiso 1 1 calc R . .
C50 C 0.4287(5) 0.1897(5) -0.0957(4) 0.0233(14) Uani 1 1 d . . .
C51 C 0.5112(5) 0.1080(5) -0.2460(4) 0.0325(17) Uani 1 1 d . . .
H51A H 0.5667 0.1285 -0.2077 0.039 Uiso 1 1 calc R . .
H51B H 0.5182 0.1615 -0.2626 0.039 Uiso 1 1 calc R . .
C52 C 0.5040(5) 0.0268(5) -0.3147(4) 0.0324(17) Uani 1 1 d . . .
H52A H 0.4442 0.0024 -0.3494 0.039 Uiso 1 1 calc R . .
H52B H 0.5563 0.0498 -0.3434 0.039 Uiso 1 1 calc R . .
C53 C 0.5075(5) -0.0513(5) -0.2925(5) 0.0357(18) Uani 1 1 d . . .
H53A H 0.4551 -0.0750 -0.2641 0.043 Uiso 1 1 calc R . .
H53B H 0.5673 -0.0275 -0.2579 0.043 Uiso 1 1 calc R . .
C54 C 0.5002(7) -0.1326(6) -0.3643(5) 0.047(2) Uani 1 1 d . . .
H54A H 0.4423 -0.1545 -0.3995 0.071 Uiso 1 1 calc R . .
H54B H 0.4989 -0.1841 -0.3483 0.071 Uiso 1 1 calc R . .
H54C H 0.5546 -0.1104 -0.3902 0.071 Uiso 1 1 calc R . .
C55 C 0.4946(5) 0.1663(5) -0.0533(4) 0.0244(14) Uani 1 1 d . . .
H55A H 0.4696 0.0975 -0.0692 0.029 Uiso 1 1 calc R . .
H55B H 0.5569 0.1908 -0.0700 0.029 Uiso 1 1 calc R . .
C56 C 0.5928(4) 0.2771(4) 0.0770(4) 0.0189(13) Uani 1 1 d . . .
C57 C 0.5082(5) 0.2046(4) 0.0332(4) 0.0232(14) Uani 1 1 d . . .
C58 C 0.4344(4) 0.1679(4) 0.0728(4) 0.0236(14) Uani 1 1 d . . .
H58 H 0.3751 0.1199 0.0449 0.028 Uiso 1 1 calc R . .
C59 C 0.4472(5) 0.2008(5) 0.1515(4) 0.0245(14) Uani 1 1 d . . .
C60 C 0.5327(4) 0.2704(4) 0.1950(4) 0.0223(13) Uani 1 1 d . . .
H60 H 0.5404 0.2910 0.2495 0.027 Uiso 1 1 calc R . .
C61 C 0.6069(4) 0.3094(4) 0.1571(4) 0.0203(13) Uani 1 1 d . . .
C62 C 0.6685(5) 0.3895(5) 0.0165(4) 0.0252(14) Uani 1 1 d . . .
H62A H 0.6771 0.4429 0.0623 0.030 Uiso 1 1 calc R . .
H62B H 0.6078 0.3687 -0.0155 0.030 Uiso 1 1 calc R . .
C63 C 0.7474(5) 0.4186(5) -0.0283(4) 0.0281(15) Uani 1 1 d . . .
H63A H 0.8069 0.4356 0.0036 0.034 Uiso 1 1 calc R . .
H63B H 0.7526 0.4753 -0.0388 0.034 Uiso 1 1 calc R . .
C64 C 0.7360(5) 0.3442(5) -0.1043(4) 0.0314(16) Uani 1 1 d . . .
H64A H 0.6758 0.3257 -0.1360 0.038 Uiso 1 1 calc R . .
H64B H 0.7333 0.2882 -0.0940 0.038 Uiso 1 1 calc R . .
C65 C 0.8169(7) 0.3784(6) -0.1494(6) 0.049(2) Uani 1 1 d . . .
H65A H 0.8195 0.4334 -0.1602 0.073 Uiso 1 1 calc R . .
H65B H 0.8064 0.3287 -0.1978 0.073 Uiso 1 1 calc R . .
H65C H 0.8765 0.3950 -0.1189 0.073 Uiso 1 1 calc R . .
C66 C 0.7041(4) 0.3805(4) 0.2007(4) 0.0231(14) Uani 1 1 d . . .
H66A H 0.7447 0.3482 0.1975 0.028 Uiso 1 1 calc R . .
H66B H 0.7311 0.4276 0.1746 0.028 Uiso 1 1 calc R . .
C67 C 0.6763(4) 0.5007(4) 0.3047(4) 0.0211(13) Uani 1 1 d . . .
C68 C 0.7077(4) 0.4308(4) 0.2844(4) 0.0198(13) Uani 1 1 d . . .
C69 C 0.7434(5) 0.4106(5) 0.3424(4) 0.0268(15) Uani 1 1 d . . .
H69 H 0.7646 0.3634 0.3296 0.032 Uiso 1 1 calc R . .
C70 C 0.7483(5) 0.4583(5) 0.4181(4) 0.0295(15) Uani 1 1 d . . .
C71 C 0.7167(4) 0.5267(4) 0.4389(4) 0.0228(14) Uani 1 1 d . . .
H71 H 0.7203 0.5587 0.4916 0.027 Uiso 1 1 calc R . .
C72 C 0.6796(4) 0.5484(4) 0.3822(4) 0.0215(13) Uani 1 1 d . . .
C73 C 0.5539(6) 0.5115(7) 0.2334(5) 0.046(2) Uani 1 1 d . . .
H73A H 0.5489 0.5662 0.2691 0.055 Uiso 1 1 calc R . .
H73B H 0.5098 0.4549 0.2440 0.055 Uiso 1 1 calc R . .
C74 C 0.5282(7) 0.5034(8) 0.1544(6) 0.057(3) Uani 1 1 d . . .
H74A H 0.5119 0.4387 0.1212 0.069 Uiso 1 1 calc R . .
H74B H 0.5844 0.5456 0.1384 0.069 Uiso 1 1 calc R . .
C75 C 0.4486(7) 0.5253(7) 0.1393(6) 0.054(2) Uani 1 1 d . . .
H75A H 0.4332 0.5100 0.0832 0.065 Uiso 1 1 calc R . .
H75B H 0.4695 0.5933 0.1634 0.065 Uiso 1 1 calc R . .
C76 C 0.3601(7) 0.4735(9) 0.1688(5) 0.062(3) Uani 1 1 d . . .
H76A H 0.3379 0.4061 0.1445 0.093 Uiso 1 1 calc R . .
H76B H 0.3114 0.4911 0.1563 0.093 Uiso 1 1 calc R . .
H76C H 0.3738 0.4899 0.2245 0.093 Uiso 1 1 calc R . .
C77 C 0.6458(4) 0.6232(4) 0.4064(3) 0.0180(12) Uani 1 1 d . . .
H77A H 0.6428 0.6387 0.4620 0.022 Uiso 1 1 calc R . .
H77B H 0.5814 0.5984 0.3788 0.022 Uiso 1 1 calc R . .
C78 C 0.6728(4) 0.7620(4) 0.3625(3) 0.0204(13) Uani 1 1 d . . .
C79 C 0.7092(4) 0.7117(4) 0.3900(3) 0.0171(12) Uani 1 1 d . . .
C80 C 0.8067(4) 0.7453(4) 0.4033(3) 0.0180(12) Uani 1 1 d . . .
H80 H 0.8335 0.7128 0.4226 0.022 Uiso 1 1 calc R . .
C81 C 0.8647(4) 0.8262(4) 0.3886(4) 0.0216(13) Uani 1 1 d . . .
C82 C 0.8278(5) 0.8736(4) 0.3579(4) 0.0233(14) Uani 1 1 d . . .
H82 H 0.8684 0.9281 0.3471 0.028 Uiso 1 1 calc R . .
C83 C 0.7303(5) 0.8401(4) 0.3430(3) 0.0204(13) Uani 1 1 d . . .
C84 C 0.5402(5) 0.7557(6) 0.4235(4) 0.0337(18) Uani 1 1 d . . .
H84A H 0.5453 0.7185 0.4548 0.040 Uiso 1 1 calc R A 1
H84B H 0.5785 0.8227 0.4530 0.040 Uiso 1 1 calc R A 1
C85A C 0.442(2) 0.737(2) 0.4075(18) 0.111(10) Uiso 0.548(19) 1 d P B 1
H85A H 0.4182 0.7358 0.4565 0.133 Uiso 0.548(19) 1 calc PR B 1
H85B H 0.4451 0.7946 0.4000 0.133 Uiso 0.548(19) 1 calc PR B 1
C86A C 0.3728(9) 0.6671(9) 0.3535(7) 0.026(3) Uiso 0.548(19) 1 d P B 1
H86A H 0.3526 0.6080 0.3649 0.031 Uiso 0.548(19) 1 calc PR B 1
H86B H 0.3930 0.6586 0.3024 0.031 Uiso 0.548(19) 1 calc PR B 1
C85B C 0.4338(11) 0.6754(12) 0.4092(10) 0.031(5) Uiso 0.452(19) 1 d P B 2
H85C H 0.4099 0.6701 0.4577 0.037 Uiso 0.452(19) 1 calc PR B 2
H85D H 0.4263 0.6138 0.3754 0.037 Uiso 0.452(19) 1 calc PR B 2
C86B C 0.3797(18) 0.7302(18) 0.3600(14) 0.060(7) Uiso 0.452(19) 1 d P B 2
H86C H 0.4065 0.7980 0.3886 0.072 Uiso 0.452(19) 1 calc PR B 2
H86D H 0.3960 0.7224 0.3076 0.072 Uiso 0.452(19) 1 calc PR B 2
C87 C 0.2946(18) 0.696(2) 0.3559(13) 0.207(14) Uani 1 1 d . . .
H87A H 0.2380 0.6442 0.3221 0.311 Uiso 1 1 calc R B 1
H87B H 0.3134 0.7503 0.3387 0.311 Uiso 1 1 calc R B 1
H87C H 0.2814 0.7121 0.4086 0.311 Uiso 1 1 calc R B 1
C88 C 0.6873(5) 0.8850(5) 0.3029(4) 0.0242(14) Uani 1 1 d . . .
H88A H 0.7335 0.9506 0.3121 0.029 Uiso 1 1 calc R . .
H88B H 0.6315 0.8859 0.3258 0.029 Uiso 1 1 calc R . .
O1 O 0.0623(3) 0.4298(3) 0.2068(2) 0.0207(9) Uani 1 1 d . . .
O2 O 0.0577(3) 0.2197(3) 0.3421(2) 0.0205(9) Uani 1 1 d . . .
O3 O 0.1445(3) 0.0132(3) 0.2416(3) 0.0229(10) Uani 1 1 d . . .
O4 O 0.1806(3) -0.1958(3) 0.0460(2) 0.0217(9) Uani 1 1 d . . .
O5 O 0.4263(3) 0.0766(3) -0.2129(2) 0.0200(9) Uani 1 1 d . . .
O6 O 0.6682(3) 0.3140(3) 0.0399(2) 0.0213(9) Uani 1 1 d . . .
O7 O 0.6483(3) 0.5224(3) 0.2459(3) 0.0270(10) Uani 1 1 d . . .
O8 O 0.5757(3) 0.7316(3) 0.3517(3) 0.0257(10) Uani 1 1 d . B .
Br1 Br 0.16101(6) 0.12216(5) 0.03433(4) 0.03351(18) Uani 1 1 d . . .
Br2 Br 0.48055(4) 0.38362(5) 0.40106(4) 0.02750(16) Uani 1 1 d . . .
Br3 Br 0.30829(6) -0.04864(6) 0.50631(4) 0.03783(19) Uani 1 1 d . . .
Br4 Br -0.13972(5) -0.35932(5) 0.21236(4) 0.02623(16) Uani 1 1 d . . .
Br5 Br 0.28064(6) 0.34840(6) -0.04387(4) 0.03672(19) Uani 1 1 d . . .
Br6 Br 0.34392(5) 0.14784(5) 0.20230(4) 0.02772(16) Uani 1 1 d . . .
Br7 Br 0.80104(7) 0.43285(7) 0.49713(5) 0.0473(2) Uani 1 1 d . . .
Br8 Br 0.99664(4) 0.87496(5) 0.41291(4) 0.02546(16) Uani 1 1 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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
O1 C1 C6 118.2(5) . .
O1 C1 C2 119.6(6) . .
C6 C1 C2 122.0(6) . .
C3 C2 C1 117.9(6) . .
C3 C2 C44 122.0(6) . 2
C1 C2 C44 120.1(6) . 2
C4 C3 C2 119.9(6) . .
C4 C3 H3 120.0 . .
C2 C3 H3 120.0 . .
C3 C4 C5 122.6(6) . .
C3 C4 Br1 118.3(5) . .
C5 C4 Br1 119.1(5) . .
C4 C5 C6 118.7(6) . .
C4 C5 H5 120.7 . .
C6 C5 H5 120.7 . .
C1 C6 C5 118.9(6) . .
C1 C6 C11 119.0(5) . .
C5 C6 C11 122.1(6) . .
O1 C7 C8 107.0(6) . .
O1 C7 H7A 110.3 . .
C8 C7 H7A 110.3 . .
O1 C7 H7B 110.3 . .
C8 C7 H7B 110.3 . .
H7A C7 H7B 108.6 . .
C9 C8 C7 112.7(8) . .
C9 C8 H8A 109.1 . .
C7 C8 H8A 109.1 . .
C9 C8 H8B 109.1 . .
C7 C8 H8B 109.1 . .
H8A C8 H8B 107.8 . .
C8 C9 C10 111.2(10) . .
C8 C9 H9A 109.4 . .
C10 C9 H9A 109.4 . .
C8 C9 H9B 109.4 . .
C10 C9 H9B 109.4 . .
H9A C9 H9B 108.0 . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C13 C11 C6 113.6(5) . .
C13 C11 H11A 108.8 . .
C6 C11 H11A 108.8 . .
C13 C11 H11B 108.8 . .
C6 C11 H11B 108.8 . .
H11A C11 H11B 107.7 . .
O2 C12 C13 118.1(6) . .
O2 C12 C17 120.4(5) . .
C13 C12 C17 121.5(6) . .
C14 C13 C12 118.3(6) . .
C14 C13 C11 120.6(6) . .
C12 C13 C11 121.0(6) . .
C15 C14 C13 119.3(6) . .
C15 C14 H14 120.3 . .
C13 C14 H14 120.3 . .
C16 C15 C14 122.3(6) . .
C16 C15 Br2 119.0(5) . .
C14 C15 Br2 118.7(5) . .
C15 C16 C17 119.4(6) . .
C15 C16 H16 120.3 . .
C17 C16 H16 120.3 . .
C16 C17 C12 118.8(6) . .
C16 C17 C22 121.2(6) . .
C12 C17 C22 119.9(5) . .
O2 C18 C19 107.7(5) . .
O2 C18 H18A 110.2 . .
C19 C18 H18A 110.2 . .
O2 C18 H18B 110.2 . .
C19 C18 H18B 110.2 . .
H18A C18 H18B 108.5 . .
C20 C19 C18 114.0(6) . .
C20 C19 H19A 108.7 . .
C18 C19 H19A 108.7 . .
C20 C19 H19B 108.7 . .
C18 C19 H19B 108.7 . .
H19A C19 H19B 107.6 . .
C19 C20 C21 112.2(7) . .
C19 C20 H20A 109.2 . .
C21 C20 H20A 109.2 . .
C19 C20 H20B 109.2 . .
C21 C20 H20B 109.2 . .
H20A C20 H20B 107.9 . .
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C24 C22 C17 113.9(5) . .
C24 C22 H22A 108.8 . .
C17 C22 H22A 108.8 . .
C24 C22 H22B 108.8 . .
C17 C22 H22B 108.8 . .
H22A C22 H22B 107.7 . .
O3 C23 C24 120.5(6) . .
O3 C23 C28 119.2(5) . .
C24 C23 C28 120.3(6) . .
C25 C24 C23 120.0(6) . .
C25 C24 C22 119.8(5) . .
C23 C24 C22 120.2(6) . .
C26 C25 C24 119.0(6) . .
C26 C25 H25 120.5 . .
C24 C25 H25 120.5 . .
C25 C26 C27 122.0(6) . .
C25 C26 Br3 119.1(5) . .
C27 C26 Br3 118.9(5) . .
C26 C27 C28 119.9(6) . .
C26 C27 H27 120.1 . .
C28 C27 H27 120.1 . .
C27 C28 C23 118.8(6) . .
C27 C28 C33 120.3(6) . .
C23 C28 C33 120.9(6) . .
O3 C29 C30 109.6(5) . .
O3 C29 H29A 109.7 . .
C30 C29 H29A 109.7 . .
O3 C29 H29B 109.7 . .
C30 C29 H29B 109.7 . .
H29A C29 H29B 108.2 . .
C29 C30 C31 112.7(6) . .
C29 C30 H30A 109.0 . .
C31 C30 H30A 109.0 . .
C29 C30 H30B 109.0 . .
C31 C30 H30B 109.0 . .
H30A C30 H30B 107.8 . .
C32 C31 C30 113.7(8) . .
C32 C31 H31A 108.8 . .
C30 C31 H31A 108.8 . .
C32 C31 H31B 108.8 . .
C30 C31 H31B 108.8 . .
H31A C31 H31B 107.7 . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C28 C33 C35 115.3(5) . .
C28 C33 H33A 108.5 . .
C35 C33 H33A 108.5 . .
C28 C33 H33B 108.5 . .
C35 C33 H33B 108.5 . .
H33A C33 H33B 107.5 . .
O4 C34 C35 118.3(6) . .
O4 C34 C39 120.3(6) . .
C35 C34 C39 121.3(6) . .
C36 C35 C34 119.7(6) . .
C36 C35 C33 121.1(6) . .
C34 C35 C33 119.2(6) . .
C35 C36 C37 119.4(6) . .
C35 C36 H36 120.3 . .
C37 C36 H36 120.3 . .
C38 C37 C36 121.3(6) . .
C38 C37 Br4 119.0(5) . .
C36 C37 Br4 119.7(5) . .
C37 C38 C39 120.3(6) . .
C37 C38 H38 119.8 . .
C39 C38 H38 119.8 . .
C34 C39 C38 118.0(6) . .
C34 C39 C44 121.6(6) . .
C38 C39 C44 120.4(6) . .
O4 C40 C41 108.0(5) . .
O4 C40 H40A 110.1 . .
C41 C40 H40A 110.1 . .
O4 C40 H40B 110.1 . .
C41 C40 H40B 110.1 . .
H40A C40 H40B 108.4 . .
C40 C41 C42 113.9(6) . .
C40 C41 H41A 108.8 . .
C42 C41 H41A 108.8 . .
C40 C41 H41B 108.8 . .
C42 C41 H41B 108.8 . .
H41A C41 H41B 107.7 . .
C41 C42 C43 112.0(7) . .
C41 C42 H42A 109.2 . .
C43 C42 H42A 109.2 . .
C41 C42 H42B 109.2 . .
C43 C42 H42B 109.2 . .
H42A C42 H42B 107.9 . .
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 . .
C39 C44 C2 115.6(5) . 2
C39 C44 H44A 108.4 . .
C2 C44 H44A 108.4 2 .
C39 C44 H44B 108.4 . .
C2 C44 H44B 108.4 2 .
H44A C44 H44B 107.4 . .
C50 C45 O5 119.6(6) . .
C50 C45 C46 122.5(6) . .
O5 C45 C46 117.7(5) . .
C45 C46 C47 118.5(6) . .
C45 C46 C88 120.0(6) . 2_665
C47 C46 C88 121.4(6) . 2_665
C48 C47 C46 118.2(6) . .
C48 C47 H47 120.9 . .
C46 C47 H47 120.9 . .
C47 C48 C49 123.7(6) . .
C47 C48 Br5 118.6(5) . .
C49 C48 Br5 117.6(5) . .
C48 C49 C50 118.5(6) . .
C48 C49 H49 120.8 . .
C50 C49 H49 120.8 . .
C45 C50 C49 118.5(6) . .
C45 C50 C55 119.6(6) . .
C49 C50 C55 121.9(6) . .
O5 C51 C52 107.9(6) . .
O5 C51 H51A 110.1 . .
C52 C51 H51A 110.1 . .
O5 C51 H51B 110.1 . .
C52 C51 H51B 110.1 . .
H51A C51 H51B 108.4 . .
C53 C52 C51 113.0(7) . .
C53 C52 H52A 109.0 . .
C51 C52 H52A 109.0 . .
C53 C52 H52B 109.0 . .
C51 C52 H52B 109.0 . .
H52A C52 H52B 107.8 . .
C52 C53 C54 111.2(7) . .
C52 C53 H53A 109.4 . .
C54 C53 H53A 109.4 . .
C52 C53 H53B 109.4 . .
C54 C53 H53B 109.4 . .
H53A C53 H53B 108.0 . .
C53 C54 H54A 109.5 . .
C53 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
C53 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
C57 C55 C50 115.3(5) . .
C57 C55 H55A 108.4 . .
C50 C55 H55A 108.4 . .
C57 C55 H55B 108.4 . .
C50 C55 H55B 108.4 . .
H55A C55 H55B 107.5 . .
O6 C56 C61 118.4(5) . .
O6 C56 C57 118.9(6) . .
C61 C56 C57 122.5(6) . .
C56 C57 C58 117.3(6) . .
C56 C57 C55 122.4(6) . .
C58 C57 C55 120.2(6) . .
C59 C58 C57 120.4(6) . .
C59 C58 H58 119.8 . .
C57 C58 H58 119.8 . .
C58 C59 C60 122.1(6) . .
C58 C59 Br6 118.5(5) . .
C60 C59 Br6 119.5(5) . .
C59 C60 C61 118.7(6) . .
C59 C60 H60 120.6 . .
C61 C60 H60 120.6 . .
C56 C61 C60 118.9(6) . .
C56 C61 C66 119.3(5) . .
C60 C61 C66 121.6(6) . .
O6 C62 C63 108.7(5) . .
O6 C62 H62A 110.0 . .
C63 C62 H62A 110.0 . .
O6 C62 H62B 110.0 . .
C63 C62 H62B 110.0 . .
H62A C62 H62B 108.3 . .
C62 C63 C64 114.3(6) . .
C62 C63 H63A 108.7 . .
C64 C63 H63A 108.7 . .
C62 C63 H63B 108.7 . .
C64 C63 H63B 108.7 . .
H63A C63 H63B 107.6 . .
C63 C64 C65 112.3(6) . .
C63 C64 H64A 109.1 . .
C65 C64 H64A 109.1 . .
C63 C64 H64B 109.1 . .
C65 C64 H64B 109.1 . .
H64A C64 H64B 107.9 . .
C64 C65 H65A 109.5 . .
C64 C65 H65B 109.5 . .
H65A C65 H65B 109.5 . .
C64 C65 H65C 109.5 . .
H65A C65 H65C 109.5 . .
H65B C65 H65C 109.5 . .
C68 C66 C61 115.4(5) . .
C68 C66 H66A 108.4 . .
C61 C66 H66A 108.4 . .
C68 C66 H66B 108.4 . .
C61 C66 H66B 108.4 . .
H66A C66 H66B 107.5 . .
O7 C67 C72 122.8(6) . .
O7 C67 C68 116.5(6) . .
C72 C67 C68 120.6(6) . .
C69 C68 C67 118.9(6) . .
C69 C68 C66 121.1(6) . .
C67 C68 C66 120.0(6) . .
C70 C69 C68 120.5(6) . .
C70 C69 H69 119.8 . .
C68 C69 H69 119.8 . .
C69 C70 C71 121.2(7) . .
C69 C70 Br7 120.1(6) . .
C71 C70 Br7 118.6(5) . .
C70 C71 C72 119.9(6) . .
C70 C71 H71 120.0 . .
C72 C71 H71 120.0 . .
C71 C72 C67 118.8(6) . .
C71 C72 C77 118.9(6) . .
C67 C72 C77 122.3(6) . .
O7 C73 C74 110.5(7) . .
O7 C73 H73A 109.5 . .
C74 C73 H73A 109.6 . .
O7 C73 H73B 109.5 . .
C74 C73 H73B 109.5 . .
H73A C73 H73B 108.1 . .
C73 C74 C75 116.6(9) . .
C73 C74 H74A 108.2 . .
C75 C74 H74A 108.1 . .
C73 C74 H74B 108.1 . .
C75 C74 H74B 108.1 . .
H74A C74 H74B 107.3 . .
C74 C75 C76 114.4(8) . .
C74 C75 H75A 108.7 . .
C76 C75 H75A 108.7 . .
C74 C75 H75B 108.7 . .
C76 C75 H75B 108.7 . .
H75A C75 H75B 107.6 . .
C75 C76 H76A 109.5 . .
C75 C76 H76B 109.5 . .
H76A C76 H76B 109.5 . .
C75 C76 H76C 109.5 . .
H76A C76 H76C 109.5 . .
H76B C76 H76C 109.5 . .
C72 C77 C79 112.7(5) . .
C72 C77 H77A 109.1 . .
C79 C77 H77A 109.1 . .
C72 C77 H77B 109.1 . .
C79 C77 H77B 109.1 . .
H77A C77 H77B 107.8 . .
C79 C78 O8 119.0(6) . .
C79 C78 C83 122.1(6) . .
O8 C78 C83 118.9(6) . .
C78 C79 C80 118.1(6) . .
C78 C79 C77 121.8(5) . .
C80 C79 C77 120.1(6) . .
C81 C80 C79 120.2(6) . .
C81 C80 H80 119.9 . .
C79 C80 H80 119.9 . .
C80 C81 C82 121.3(6) . .
C80 C81 Br8 119.6(5) . .
C82 C81 Br8 119.1(5) . .
C81 C82 C83 119.3(6) . .
C81 C82 H82 120.3 . .
C83 C82 H82 120.3 . .
C82 C83 C78 118.8(6) . .
C82 C83 C88 120.7(6) . .
C78 C83 C88 120.5(6) . .
C85A C84 O8 110.1(13) . .
C85A C84 C85B 37.3(13) . .
O8 C84 C85B 105.1(8) . .
C85A C84 H84A 109.6 . .
O8 C84 H84A 109.6 . .
C85B C84 H84A 77.4 . .
C85A C84 H84B 109.7 . .
O8 C84 H84B 109.6 . .
C85B C84 H84B 139.9 . .
H84A C84 H84B 108.2 . .
C86A C85A C84 130(2) . .
C86A C85A H85A 104.9 . .
C84 C85A H85A 104.9 . .
C86A C85A H85B 104.8 . .
C84 C85A H85B 104.8 . .
H85A C85A H85B 105.8 . .
C85A C86A C87 105(2) . .
C85A C86A H86A 110.7 . .
C87 C86A H86A 110.8 . .
C85A C86A H86B 110.8 . .
C87 C86A H86B 110.8 . .
H86A C86A H86B 108.9 . .
C84 C85B C86B 95.9(12) . .
C84 C85B H85C 112.6 . .
C86B C85B H85C 112.6 . .
C84 C85B H85D 112.6 . .
C86B C85B H85D 112.5 . .
H85C C85B H85D 110.1 . .
C87 C86B C85B 112(2) . .
C87 C86B H86C 109.1 . .
C85B C86B H86C 109.2 . .
C87 C86B H86D 109.2 . .
C85B C86B H86D 109.2 . .
H86C C86B H86D 107.9 . .
C86B C87 C86A 40.7(13) . .
C86B C87 H87A 139.9 . .
C86A C87 H87A 109.4 . .
C86B C87 H87B 72.8 . .
C86A C87 H87B 109.5 . .
H87A C87 H87B 109.5 . .
C86B C87 H87C 106.8 . .
C86A C87 H87C 109.5 . .
H87A C87 H87C 109.5 . .
H87B C87 H87C 109.5 . .
C83 C88 C46 113.1(5) . 2_665
C83 C88 H88A 109.0 . .
C46 C88 H88A 109.0 2_665 .
C83 C88 H88B 109.0 . .
C46 C88 H88B 109.0 2_665 .
H88A C88 H88B 107.8 . .
C1 O1 C7 116.8(5) . .
C12 O2 C18 112.2(5) . .
C23 O3 C29 115.2(5) . .
C34 O4 C40 113.3(5) . .
C45 O5 C51 115.1(5) . .
C56 O6 C62 113.1(5) . .
C67 O7 C73 120.2(5) . .
C78 O8 C84 112.7(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.384(7) .
C1 C6 1.390(9) .
C1 C2 1.405(8) .
C2 C3 1.400(9) .
C2 C44 1.522(9) 2
C3 C4 1.369(10) .
C3 H3 0.9500 .
C4 C5 1.385(9) .
C4 Br1 1.902(6) .
C5 C6 1.403(9) .
C5 H5 0.9500 .
C6 C11 1.531(9) .
C7 O1 1.446(8) .
C7 C8 1.527(11) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C9 1.465(12) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C10 1.546(15) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 C13 1.512(9) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 O2 1.383(7) .
C12 C13 1.400(9) .
C12 C17 1.402(9) .
C13 C14 1.393(9) .
C14 C15 1.387(9) .
C14 H14 0.9500 .
C15 C16 1.376(9) .
C15 Br2 1.907(6) .
C16 C17 1.385(8) .
C16 H16 0.9500 .
C17 C22 1.522(8) .
C18 O2 1.453(8) .
C18 C19 1.542(10) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 C20 1.504(11) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 C21 1.514(11) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 C24 1.522(8) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 O3 1.374(7) .
C23 C24 1.402(8) .
C23 C28 1.408(9) .
C24 C25 1.389(9) .
C25 C26 1.378(9) .
C25 H25 0.9500 .
C26 C27 1.385(9) .
C26 Br3 1.912(6) .
C27 C28 1.390(9) .
C27 H27 0.9500 .
C28 C33 1.498(9) .
C29 O3 1.450(7) .
C29 C30 1.497(9) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 C31 1.517(10) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 C32 1.505(12) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 C35 1.529(8) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 O4 1.378(8) .
C34 C35 1.394(9) .
C34 C39 1.395(9) .
C35 C36 1.386(9) .
C36 C37 1.388(9) .
C36 H36 0.9500 .
C37 C38 1.374(9) .
C37 Br4 1.904(6) .
C38 C39 1.407(9) .
C38 H38 0.9500 .
C39 C44 1.510(9) .
C40 O4 1.448(8) .
C40 C41 1.515(9) .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C41 C42 1.523(10) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 C43 1.531(10) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C44 C2 1.522(9) 2
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C45 C50 1.386(9) .
C45 O5 1.396(7) .
C45 C46 1.398(9) .
C46 C47 1.408(9) .
C46 C88 1.526(9) 2_665
C47 C48 1.373(9) .
C47 H47 0.9500 .
C48 C49 1.383(9) .
C48 Br5 1.915(6) .
C49 C50 1.404(9) .
C49 H49 0.9500 .
C50 C55 1.533(9) .
C51 O5 1.443(8) .
C51 C52 1.521(10) .
C51 H51A 0.9900 .
C51 H51B 0.9900 .
C52 C53 1.499(11) .
C52 H52A 0.9900 .
C52 H52B 0.9900 .
C53 C54 1.554(11) .
C53 H53A 0.9900 .
C53 H53B 0.9900 .
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C54 H54C 0.9800 .
C55 C57 1.511(9) .
C55 H55A 0.9900 .
C55 H55B 0.9900 .
C56 O6 1.391(7) .
C56 C61 1.394(9) .
C56 C57 1.398(9) .
C57 C58 1.402(9) .
C58 C59 1.372(9) .
C58 H58 0.9500 .
C59 C60 1.391(9) .
C59 Br6 1.912(6) .
C60 C61 1.396(9) .
C60 H60 0.9500 .
C61 C66 1.517(8) .
C62 O6 1.444(8) .
C62 C63 1.496(9) .
C62 H62A 0.9900 .
C62 H62B 0.9900 .
C63 C64 1.525(10) .
C63 H63A 0.9900 .
C63 H63B 0.9900 .
C64 C65 1.537(10) .
C64 H64A 0.9900 .
C64 H64B 0.9900 .
C65 H65A 0.9800 .
C65 H65B 0.9800 .
C65 H65C 0.9800 .
C66 C68 1.514(8) .
C66 H66A 0.9900 .
C66 H66B 0.9900 .
C67 O7 1.362(8) .
C67 C72 1.406(9) .
C67 C68 1.409(9) .
C68 C69 1.391(10) .
C69 C70 1.372(10) .
C69 H69 0.9500 .
C70 C71 1.388(10) .
C70 Br7 1.906(7) .
C71 C72 1.398(9) .
C71 H71 0.9500 .
C72 C77 1.511(9) .
C73 O7 1.437(9) .
C73 C74 1.459(12) .
C73 H73A 0.9900 .
C73 H73B 0.9900 .
C74 C75 1.497(13) .
C74 H74A 0.9900 .
C74 H74B 0.9900 .
C75 C76 1.514(13) .
C75 H75A 0.9900 .
C75 H75B 0.9900 .
C76 H76A 0.9800 .
C76 H76B 0.9800 .
C76 H76C 0.9800 .
C77 C79 1.521(8) .
C77 H77A 0.9900 .
C77 H77B 0.9900 .
C78 C79 1.393(9) .
C78 O8 1.395(7) .
C78 C83 1.398(9) .
C79 C80 1.395(8) .
C80 C81 1.389(9) .
C80 H80 0.9500 .
C81 C82 1.389(10) .
C81 Br8 1.890(6) .
C82 C83 1.396(9) .
C82 H82 0.9500 .
C83 C88 1.520(9) .
C84 C85A 1.46(3) .
C84 O8 1.459(8) .
C84 C85B 1.612(18) .
C84 H84A 0.9900 .
C84 H84B 0.9900 .
C85A C86A 1.33(3) .
C85A H85A 0.9900 .
C85A H85B 0.9900 .
C86A C87 1.503(19) .
C86A H86A 0.9900 .
C86A H86B 0.9900 .
C85B C86B 1.87(3) .
C85B H85C 0.9900 .
C85B H85D 0.9900 .
C86B C87 1.22(3) .
C86B H86C 0.9900 .
C86B H86D 0.9900 .
C87 H87A 0.9800 .
C87 H87B 0.9800 .
C87 H87C 0.9800 .
C88 C46 1.526(9) 2_665
C88 H88A 0.9900 .
C88 H88B 0.9900 .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139176764
