#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:54:14 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179268 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/88/4318843.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_4318843
loop_
_publ_author_name
'Daniel R. Evans'
'Mingsheng Huang'
'James C. Fettinger'
'Tracie L. Williams'
_publ_contact_author_email       de44@umail.umd.edu
_publ_contact_author_fax         +1-301-314-9121
_publ_contact_author_name        'Prof Daniel R. Evans'
_publ_contact_author_phone       +1-301-405-8436
_publ_section_title
;
 Synthesis and Characterization of Diametrically Substituted
 Tetra-O-n-butylcalix[4]arene Ligands and Their Chelated Complexes of
 Titanium, Molybdenum, and Palladium
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5986
_journal_page_last               6000
_journal_paper_doi               10.1021/ic020446b
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C44 H52 Br4 O4'
_chemical_formula_weight         964.50
_chemical_name_common            'Br4-nBu4Clx, 4'
_chemical_name_systematic
;
  ?
;
_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                102.216(2)
_cell_angle_beta                 91.643(2)
_cell_angle_gamma                93.967(2)
_cell_formula_units_Z            4
_cell_length_a                   12.2828(12)
_cell_length_b                   19.0305(18)
_cell_length_c                   19.1949(18)
_cell_measurement_temperature    223(2)
_cell_volume                     4370.3(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0340
_diffrn_reflns_av_sigmaI/netI    0.0300
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            64985
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    3.722
_exptl_absorpt_correction_T_max  0.3175
_exptl_absorpt_correction_T_min  0.2852
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.687
_refine_diff_density_min         -0.657
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     940
_refine_ls_number_reflns         15375
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0419
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0479P)²+5.5924P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0960
_refine_ls_wR_factor_ref         0.1104
_reflns_number_gt                10820
_reflns_number_total             15375
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic020446b_08.cif
_cod_data_source_block           4
_cod_database_code               4318843
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
Br5 Br -0.30963(4) 0.27504(3) 0.01469(3) 0.06721(15) Uani 1 1 d . . .
Br11 Br 0.15616(4) 0.52520(3) -0.01086(3) 0.07707(16) Uani 1 1 d . . .
Br17 Br -0.33144(4) 0.44669(3) 0.18603(3) 0.08124(17) Uani 1 1 d . . .
Br23 Br -0.50554(4) 0.11686(3) 0.28996(3) 0.07069(15) Uani 1 1 d . . .
C1 C -0.1894(3) 0.1315(2) 0.2224(2) 0.0436(9) Uani 1 1 d . . .
C2 C -0.1274(4) 0.0977(2) 0.1581(2) 0.0487(10) Uani 1 1 d . . .
H2A H -0.1685 0.0535 0.1320 0.058 Uiso 1 1 calc R . .
H2B H -0.0563 0.0849 0.1739 0.058 Uiso 1 1 calc R . .
C3 C -0.1110(3) 0.15070(19) 0.10936(19) 0.0406(9) Uani 1 1 d . . .
C4 C -0.2012(3) 0.1814(2) 0.0864(2) 0.0444(9) Uani 1 1 d . . .
H4 H -0.2718 0.1670 0.0983 0.053 Uiso 1 1 calc R . .
C5 C -0.1867(3) 0.2329(2) 0.0461(2) 0.0446(9) Uani 1 1 d . . .
C6 C -0.0849(3) 0.2560(2) 0.0292(2) 0.0448(9) Uani 1 1 d . . .
H6 H -0.0770 0.2923 0.0028 0.054 Uiso 1 1 calc R . .
C7 C 0.0064(3) 0.2263(2) 0.0507(2) 0.0422(9) Uani 1 1 d . . .
C8 C 0.1188(3) 0.2560(2) 0.0360(2) 0.0543(11) Uani 1 1 d . . .
H8A H 0.1286 0.2462 -0.0156 0.065 Uiso 1 1 calc R . .
H8B H 0.1747 0.2324 0.0581 0.065 Uiso 1 1 calc R . .
C9 C 0.1320(3) 0.3368(2) 0.0660(2) 0.0499(10) Uani 1 1 d . . .
C10 C 0.1362(3) 0.3862(2) 0.0214(2) 0.0532(11) Uani 1 1 d . . .
H10 H 0.1376 0.3697 -0.0283 0.064 Uiso 1 1 calc R . .
C11 C 0.1383(3) 0.4585(2) 0.0502(3) 0.0535(11) Uani 1 1 d . . .
C12 C 0.1278(3) 0.4843(2) 0.1222(3) 0.0563(11) Uani 1 1 d . . .
H12 H 0.1240 0.5339 0.1403 0.068 Uiso 1 1 calc R . .
C13 C 0.1230(3) 0.4365(2) 0.1679(2) 0.0501(10) Uani 1 1 d . . .
C14 C 0.0981(4) 0.4620(2) 0.2456(2) 0.0580(12) Uani 1 1 d . . .
H14A H 0.1035 0.5148 0.2578 0.070 Uiso 1 1 calc R . .
H14B H 0.1522 0.4454 0.2757 0.070 Uiso 1 1 calc R . .
C15 C -0.0159(3) 0.4336(2) 0.2607(2) 0.0469(10) Uani 1 1 d . . .
C16 C -0.1053(4) 0.4490(2) 0.2231(2) 0.0504(10) Uani 1 1 d . . .
H16 H -0.0963 0.4785 0.1898 0.061 Uiso 1 1 calc R . .
C17 C -0.2081(3) 0.4209(2) 0.2345(2) 0.0495(10) Uani 1 1 d . . .
C18 C -0.2238(3) 0.3741(2) 0.2800(2) 0.0468(10) Uani 1 1 d . . .
H18 H -0.2942 0.3534 0.2848 0.056 Uiso 1 1 calc R . .
C19 C -0.1356(3) 0.3581(2) 0.3183(2) 0.0448(9) Uani 1 1 d . . .
C20 C -0.1542(4) 0.3039(2) 0.3662(2) 0.0543(11) Uani 1 1 d . . .
H20A H -0.0845 0.2969 0.3889 0.065 Uiso 1 1 calc R . .
H20B H -0.2034 0.3227 0.4038 0.065 Uiso 1 1 calc R . .
C21 C -0.2033(3) 0.2328(2) 0.3225(2) 0.0453(10) Uani 1 1 d . . .
C22 C -0.3117(4) 0.2102(2) 0.3270(2) 0.0492(10) Uani 1 1 d . . .
H22 H -0.3547 0.2372 0.3610 0.059 Uiso 1 1 calc R . .
C23 C -0.3567(4) 0.1487(2) 0.2820(2) 0.0503(10) Uani 1 1 d . . .
C24 C -0.2981(4) 0.1100(2) 0.2290(2) 0.0501(10) Uani 1 1 d . . .
H24 H -0.3316 0.0691 0.1974 0.060 Uiso 1 1 calc R . .
C25 C -0.1419(3) 0.1909(2) 0.2714(2) 0.0437(9) Uani 1 1 d . A .
O25 O -0.0343(2) 0.21283(16) 0.26623(15) 0.0547(7) Uani 1 1 d . . .
O26 O 0.0562(2) 0.37560(16) 0.34965(15) 0.0582(8) Uani 1 1 d . . .
O27 O 0.1330(2) 0.31516(16) 0.18347(16) 0.0589(8) Uani 1 1 d . . .
O28 O 0.0822(2) 0.14190(14) 0.11177(14) 0.0490(7) Uani 1 1 d . . .
C26 C -0.0325(3) 0.3898(2) 0.3099(2) 0.0469(10) Uani 1 1 d . . .
C27 C 0.1324(3) 0.3635(2) 0.1392(2) 0.0488(10) Uani 1 1 d . . .
C28 C -0.0083(3) 0.1720(2) 0.0893(2) 0.0416(9) Uani 1 1 d . . .
C29 C 0.0451(10) 0.1658(7) 0.2856(6) 0.083(3) Uiso 0.57 1 d P A 1
H29A H 0.1040 0.1615 0.2519 0.100 Uiso 0.57 1 calc PR A 1
H29B H 0.0096 0.1175 0.2830 0.100 Uiso 0.57 1 calc PR A 1
C30 C 0.0927(10) 0.1972(6) 0.3620(6) 0.098(3) Uiso 0.57 1 d P A 1
H30A H 0.1209 0.2474 0.3657 0.118 Uiso 0.57 1 calc PR A 1
H30B H 0.0347 0.1969 0.3960 0.118 Uiso 0.57 1 calc PR A 1
C31 C 0.1853(13) 0.1532(9) 0.3813(9) 0.118(5) Uiso 0.57 1 d P A 1
H31A H 0.1924 0.1118 0.3419 0.142 Uiso 0.57 1 calc PR A 1
H31B H 0.2544 0.1833 0.3876 0.142 Uiso 0.57 1 calc PR A 1
C32 C 0.1682(17) 0.1317(12) 0.4360(12) 0.193(9) Uiso 0.57 1 d P A 1
H32A H 0.1624 0.1725 0.4752 0.290 Uiso 0.57 1 calc PR A 1
H32B H 0.2280 0.1043 0.4464 0.290 Uiso 0.57 1 calc PR A 1
H32C H 0.1006 0.1011 0.4296 0.290 Uiso 0.57 1 calc PR A 1
C29B C 0.0365(12) 0.1963(9) 0.3202(10) 0.086(4) Uiso 0.43 1 d P A 2
H29C H 0.0809 0.2405 0.3428 0.103 Uiso 0.43 1 calc PR A 2
H29D H -0.0090 0.1824 0.3570 0.103 Uiso 0.43 1 calc PR A 2
C30B C 0.1041(17) 0.1443(11) 0.2992(11) 0.130(7) Uiso 0.43 1 d P A 2
H30C H 0.1332 0.1511 0.2539 0.156 Uiso 0.43 1 calc PR A 2
H30D H 0.0598 0.0982 0.2890 0.156 Uiso 0.43 1 calc PR A 2
C31B C 0.2028(14) 0.1365(9) 0.3490(9) 0.090(5) Uiso 0.43 1 d P A 2
H31C H 0.2590 0.1108 0.3210 0.108 Uiso 0.43 1 calc PR A 2
H31D H 0.2351 0.1842 0.3734 0.108 Uiso 0.43 1 calc PR A 2
C32B C 0.1616(10) 0.0950(7) 0.4026(7) 0.062(3) Uiso 0.43 1 d P A 2
H32D H 0.2214 0.0904 0.4351 0.093 Uiso 0.43 1 calc PR A 2
H32E H 0.1318 0.0473 0.3780 0.093 Uiso 0.43 1 calc PR A 2
H32F H 0.1050 0.1203 0.4293 0.093 Uiso 0.43 1 calc PR A 2
C33 C 0.0771(5) 0.4279(3) 0.4159(3) 0.0914(18) Uani 1 1 d . . .
H33A H 0.0993 0.4750 0.4058 0.110 Uiso 1 1 calc R . .
H33B H 0.0099 0.4324 0.4424 0.110 Uiso 1 1 calc R . .
C34 C 0.1603(6) 0.4071(5) 0.4583(4) 0.134(3) Uani 1 1 d . . .
H34A H 0.2196 0.3892 0.4279 0.160 Uiso 1 1 calc R . .
H34B H 0.1307 0.3677 0.4795 0.160 Uiso 1 1 calc R . .
C35 C 0.2096(11) 0.4755(6) 0.5227(4) 0.200(6) Uani 1 1 d . . .
H35A H 0.2761 0.4993 0.5085 0.240 Uiso 1 1 calc R . .
H35B H 0.1555 0.5111 0.5354 0.240 Uiso 1 1 calc R . .
C36 C 0.2302(8) 0.4444(5) 0.5747(6) 0.178(4) Uani 1 1 d . . .
H36A H 0.2461 0.4808 0.6182 0.267 Uiso 1 1 calc R . .
H36B H 0.2928 0.4162 0.5641 0.267 Uiso 1 1 calc R . .
H36C H 0.1672 0.4130 0.5809 0.267 Uiso 1 1 calc R . .
C37 C 0.2333(5) 0.3173(4) 0.2248(4) 0.0973(19) Uani 1 1 d D . .
H37A H 0.2170 0.3027 0.2697 0.117 Uiso 1 1 calc R . .
H37B H 0.2667 0.3668 0.2366 0.117 Uiso 1 1 calc R . .
C38 C 0.3113(6) 0.2696(5) 0.1865(8) 0.211(6) Uani 1 1 d D . .
H38A H 0.2941 0.2226 0.1984 0.253 Uiso 1 1 calc R . .
H38B H 0.2904 0.2636 0.1358 0.253 Uiso 1 1 calc R . .
C39 C 0.4124(10) 0.2786(6) 0.1902(8) 0.226(7) Uani 1 1 d D . .
H39A H 0.4342 0.2819 0.2404 0.271 Uiso 1 1 calc R . .
H39B H 0.4302 0.3265 0.1805 0.271 Uiso 1 1 calc R . .
C40 C 0.4856(7) 0.2314(6) 0.1490(5) 0.167(4) Uani 1 1 d D . .
H40A H 0.5601 0.2457 0.1672 0.250 Uiso 1 1 calc R . .
H40B H 0.4791 0.2349 0.0994 0.250 Uiso 1 1 calc R . .
H40C H 0.4665 0.1821 0.1529 0.250 Uiso 1 1 calc R . .
C41 C 0.1072(4) 0.0768(2) 0.0642(2) 0.0549(11) Uani 1 1 d . . .
H41A H 0.1174 0.0857 0.0162 0.066 Uiso 1 1 calc R . .
H41B H 0.0467 0.0397 0.0613 0.066 Uiso 1 1 calc R . .
C42 C 0.2089(4) 0.0517(3) 0.0915(3) 0.0638(12) Uani 1 1 d . . .
H42A H 0.1983 0.0447 0.1401 0.077 Uiso 1 1 calc R . .
H42B H 0.2686 0.0893 0.0940 0.077 Uiso 1 1 calc R . .
C43 C 0.2414(5) -0.0175(3) 0.0459(3) 0.0806(16) Uani 1 1 d . . .
H43A H 0.2470 -0.0113 -0.0034 0.097 Uiso 1 1 calc R . .
H43B H 0.1838 -0.0557 0.0461 0.097 Uiso 1 1 calc R . .
C44 C 0.3489(6) -0.0410(4) 0.0703(4) 0.121(3) Uani 1 1 d . . .
H44A H 0.4066 -0.0037 0.0700 0.181 Uiso 1 1 calc R . .
H44B H 0.3657 -0.0853 0.0383 0.181 Uiso 1 1 calc R . .
H44C H 0.3431 -0.0493 0.1183 0.181 Uiso 1 1 calc R . .
Br55 Br 0.87538(4) 0.15599(3) 0.49263(3) 0.06773(15) Uani 1 1 d . . .
Br61 Br 1.03082(4) 0.09416(3) 0.84544(3) 0.07719(17) Uani 1 1 d . . .
Br67 Br 0.95120(4) 0.35161(3) 0.59961(3) 0.07709(16) Uani 1 1 d . . .
Br73 Br 0.49646(5) 0.38966(3) 0.38102(2) 0.07267(16) Uani 1 1 d . . .
C51 C 0.4554(3) 0.2497(2) 0.51862(19) 0.0391(9) Uani 1 1 d . . .
C52 C 0.4439(3) 0.1687(2) 0.5127(2) 0.0429(9) Uani 1 1 d . . .
H52A H 0.3831 0.1562 0.5409 0.051 Uiso 1 1 calc R . .
H52B H 0.4276 0.1443 0.4628 0.051 Uiso 1 1 calc R . .
C53 C 0.5481(3) 0.14311(18) 0.53930(19) 0.0376(8) Uani 1 1 d . . .
C54 C 0.6464(3) 0.1581(2) 0.5098(2) 0.0425(9) Uani 1 1 d . . .
H54 H 0.6477 0.1828 0.4722 0.051 Uiso 1 1 calc R . .
C55 C 0.7420(3) 0.1372(2) 0.5353(2) 0.0431(9) Uani 1 1 d . . .
C56 C 0.7434(3) 0.1029(2) 0.5917(2) 0.0422(9) Uani 1 1 d . . .
H56 H 0.8098 0.0896 0.6088 0.051 Uiso 1 1 calc R . .
C57 C 0.6462(3) 0.08792(18) 0.62317(19) 0.0376(8) Uani 1 1 d . . .
C58 C 0.6514(3) 0.05652(19) 0.68988(19) 0.0411(9) Uani 1 1 d . . .
H58A H 0.5783 0.0532 0.7087 0.049 Uiso 1 1 calc R . .
H58B H 0.6762 0.0078 0.6776 0.049 Uiso 1 1 calc R . .
C59 C 0.7289(3) 0.10338(19) 0.74633(19) 0.0381(9) Uani 1 1 d . . .
C60 C 0.8269(3) 0.0802(2) 0.7667(2) 0.0467(10) Uani 1 1 d . . .
H60 H 0.8443 0.0327 0.7485 0.056 Uiso 1 1 calc R . .
C61 C 0.8988(3) 0.1271(2) 0.8136(2) 0.0485(10) Uani 1 1 d . . .
C62 C 0.8798(3) 0.1986(2) 0.8374(2) 0.0433(9) Uani 1 1 d . . .
H62 H 0.9322 0.2302 0.8672 0.052 Uiso 1 1 calc R . .
C63 C 0.7830(3) 0.22360(19) 0.81710(19) 0.0381(8) Uani 1 1 d . . .
C64 C 0.7658(3) 0.3035(2) 0.8355(2) 0.0439(9) Uani 1 1 d . . .
H64A H 0.8272 0.3293 0.8664 0.053 Uiso 1 1 calc R . .
H64B H 0.6990 0.3109 0.8619 0.053 Uiso 1 1 calc R . .
C65 C 0.7568(3) 0.33418(19) 0.76885(19) 0.0395(9) Uani 1 1 d . . .
C66 C 0.8414(3) 0.3280(2) 0.7218(2) 0.0434(9) Uani 1 1 d . . .
H66 H 0.9049 0.3065 0.7320 0.052 Uiso 1 1 calc R . .
C67 C 0.8314(3) 0.3535(2) 0.6603(2) 0.0471(10) Uani 1 1 d . . .
C68 C 0.7380(3) 0.3826(2) 0.6425(2) 0.0460(10) Uani 1 1 d . . .
H68 H 0.7327 0.3985 0.5994 0.055 Uiso 1 1 calc R . .
C69 C 0.6515(3) 0.38884(19) 0.6877(2) 0.0405(9) Uani 1 1 d . . .
C70 C 0.5445(3) 0.4143(2) 0.6643(2) 0.0462(10) Uani 1 1 d . . .
H70A H 0.4892 0.4097 0.6992 0.055 Uiso 1 1 calc R . .
H70B H 0.5549 0.4652 0.6617 0.055 Uiso 1 1 calc R . .
C71 C 0.5063(3) 0.3692(2) 0.5919(2) 0.0432(9) Uani 1 1 d . . .
C72 C 0.5145(4) 0.3962(2) 0.5305(2) 0.0493(10) Uani 1 1 d . . .
H72 H 0.5375 0.4450 0.5335 0.059 Uiso 1 1 calc R . .
C73 C 0.4885(3) 0.3510(2) 0.4647(2) 0.0479(10) Uani 1 1 d . . .
C74 C 0.4614(3) 0.2788(2) 0.4582(2) 0.0424(9) Uani 1 1 d . . .
H74 H 0.4468 0.2490 0.4128 0.051 Uiso 1 1 calc R . .
C75 C 0.4715(3) 0.2967(2) 0.58549(19) 0.0394(9) Uani 1 1 d . . .
O75 O 0.4628(2) 0.27028(14) 0.64635(13) 0.0462(6) Uani 1 1 d . . .
O76 O 0.5786(2) 0.37106(13) 0.79810(13) 0.0410(6) Uani 1 1 d . . .
O77 O 0.6073(2) 0.19640(14) 0.75623(13) 0.0440(6) Uani 1 1 d . . .
O78 O 0.4518(2) 0.09104(13) 0.62500(13) 0.0405(6) Uani 1 1 d . . .
C76 C 0.6632(3) 0.36564(18) 0.75197(19) 0.0359(8) Uani 1 1 d . . .
C77 C 0.7058(3) 0.1743(2) 0.77509(19) 0.0376(8) Uani 1 1 d . . .
C78 C 0.5492(3) 0.10638(18) 0.59541(18) 0.0358(8) Uani 1 1 d . . .
C79 C 0.3535(4) 0.2509(3) 0.6642(2) 0.0607(12) Uani 1 1 d . . .
H79A H 0.3539 0.2077 0.6844 0.073 Uiso 1 1 calc R . .
H79B H 0.3065 0.2390 0.6206 0.073 Uiso 1 1 calc R . .
C80 C 0.3070(4) 0.3090(3) 0.7160(2) 0.0639(12) Uani 1 1 d . . .
H80A H 0.2985 0.3503 0.6938 0.077 Uiso 1 1 calc R . .
H80B H 0.3582 0.3249 0.7574 0.077 Uiso 1 1 calc R . .
C81 C 0.1955(4) 0.2850(3) 0.7416(3) 0.0789(15) Uani 1 1 d . . .
H81A H 0.1436 0.2708 0.7004 0.095 Uiso 1 1 calc R . .
H81B H 0.2034 0.2426 0.7622 0.095 Uiso 1 1 calc R . .
C82 C 0.1503(5) 0.3423(4) 0.7955(4) 0.124(3) Uani 1 1 d . . .
H82A H 0.2052 0.3613 0.8334 0.186 Uiso 1 1 calc R . .
H82B H 0.0866 0.3222 0.8153 0.186 Uiso 1 1 calc R . .
H82C H 0.1296 0.3808 0.7730 0.186 Uiso 1 1 calc R . .
C83 C 0.5758(4) 0.4404(2) 0.8454(2) 0.0496(10) Uani 1 1 d . . .
H83A H 0.5618 0.4772 0.8182 0.059 Uiso 1 1 calc R . .
H83B H 0.6459 0.4540 0.8722 0.059 Uiso 1 1 calc R . .
C84 C 0.4853(3) 0.4345(2) 0.8959(2) 0.0522(11) Uani 1 1 d . . .
H84A H 0.4708 0.4832 0.9211 0.063 Uiso 1 1 calc R . .
H84B H 0.4186 0.4129 0.8680 0.063 Uiso 1 1 calc R . .
C85 C 0.5099(4) 0.3904(2) 0.9502(2) 0.0554(11) Uani 1 1 d . . .
H85A H 0.5709 0.4153 0.9819 0.066 Uiso 1 1 calc R . .
H85B H 0.5336 0.3439 0.9251 0.066 Uiso 1 1 calc R . .
C86 C 0.4150(4) 0.3763(3) 0.9952(3) 0.0817(16) Uani 1 1 d . . .
H86A H 0.3865 0.4217 1.0170 0.123 Uiso 1 1 calc R . .
H86B H 0.4396 0.3527 1.0322 0.123 Uiso 1 1 calc R . .
H86C H 0.3579 0.3456 0.9653 0.123 Uiso 1 1 calc R . .
C87 C 0.5317(3) 0.2081(2) 0.8126(2) 0.0563(11) Uani 1 1 d . . .
H87A H 0.4829 0.2443 0.8041 0.068 Uiso 1 1 calc R . .
H87B H 0.5728 0.2277 0.8578 0.068 Uiso 1 1 calc R . .
C88 C 0.4649(4) 0.1424(3) 0.8193(3) 0.0638(12) Uani 1 1 d . . .
H88A H 0.5128 0.1062 0.8291 0.077 Uiso 1 1 calc R . .
H88B H 0.4236 0.1222 0.7742 0.077 Uiso 1 1 calc R . .
C89 C 0.3844(5) 0.1599(3) 0.8804(4) 0.0940(19) Uani 1 1 d . . .
H89A H 0.4250 0.1880 0.9231 0.113 Uiso 1 1 calc R . .
H89B H 0.3298 0.1901 0.8665 0.113 Uiso 1 1 calc R . .
C90 C 0.3297(6) 0.0990(5) 0.8981(5) 0.146(3) Uani 1 1 d . . .
H90A H 0.2825 0.0736 0.8580 0.219 Uiso 1 1 calc R . .
H90B H 0.2861 0.1142 0.9392 0.219 Uiso 1 1 calc R . .
H90C H 0.3828 0.0672 0.9093 0.219 Uiso 1 1 calc R . .
C91 C 0.4030(3) 0.0191(2) 0.5950(2) 0.0484(10) Uani 1 1 d . . .
H91A H 0.4525 -0.0169 0.6031 0.058 Uiso 1 1 calc R . .
H91B H 0.3894 0.0131 0.5434 0.058 Uiso 1 1 calc R . .
C92 C 0.2977(4) 0.0090(3) 0.6303(2) 0.0632(13) Uani 1 1 d . . .
H92A H 0.3103 0.0249 0.6821 0.076 Uiso 1 1 calc R . .
H92B H 0.2737 -0.0425 0.6201 0.076 Uiso 1 1 calc R . .
C93 C 0.2077(4) 0.0500(3) 0.6062(4) 0.0891(18) Uani 1 1 d . . .
H93A H 0.1949 0.0337 0.5545 0.107 Uiso 1 1 calc R . .
H93B H 0.2323 0.1014 0.6158 0.107 Uiso 1 1 calc R . .
C94 C 0.1006(6) 0.0413(5) 0.6418(5) 0.157(4) Uani 1 1 d . . .
H94A H 0.1114 0.0594 0.6929 0.236 Uiso 1 1 calc R . .
H94B H 0.0750 -0.0094 0.6323 0.236 Uiso 1 1 calc R . .
H94C H 0.0467 0.0682 0.6231 0.236 Uiso 1 1 calc R . .
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
_geom_angle_publ_flag
C24 C1 C25 118.5(4) . . ?
C24 C1 C2 121.1(4) . . ?
C25 C1 C2 120.0(4) . . ?
C1 C2 C3 109.7(3) . . ?
C1 C2 H2A 109.7 . . ?
C3 C2 H2A 109.7 . . ?
C1 C2 H2B 109.7 . . ?
C3 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
C28 C3 C4 118.5(3) . . ?
C28 C3 C2 122.3(3) . . ?
C4 C3 C2 119.1(3) . . ?
C5 C4 C3 119.7(4) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C6 C5 C4 121.5(4) . . ?
C6 C5 Br5 118.6(3) . . ?
C4 C5 Br5 119.8(3) . . ?
C5 C6 C7 120.2(4) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C6 C7 C28 118.4(3) . . ?
C6 C7 C8 119.5(4) . . ?
C28 C7 C8 122.0(4) . . ?
C7 C8 C9 109.8(3) . . ?
C7 C8 H8A 109.7 . . ?
C9 C8 H8A 109.7 . . ?
C7 C8 H8B 109.7 . . ?
C9 C8 H8B 109.7 . . ?
H8A C8 H8B 108.2 . . ?
C27 C9 C10 118.2(4) . . ?
C27 C9 C8 120.2(4) . . ?
C10 C9 C8 121.5(4) . . ?
C11 C10 C9 119.9(4) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C10 C11 C12 121.6(4) . . ?
C10 C11 Br11 119.2(4) . . ?
C12 C11 Br11 119.2(3) . . ?
C11 C12 C13 119.6(4) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C12 C13 C27 118.4(4) . . ?
C12 C13 C14 120.7(4) . . ?
C27 C13 C14 120.7(4) . . ?
C13 C14 C15 111.3(3) . . ?
C13 C14 H14A 109.4 . . ?
C15 C14 H14A 109.4 . . ?
C13 C14 H14B 109.4 . . ?
C15 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
C16 C15 C26 118.6(4) . . ?
C16 C15 C14 119.6(4) . . ?
C26 C15 C14 121.8(4) . . ?
C17 C16 C15 119.7(4) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C16 C17 C18 121.7(4) . . ?
C16 C17 Br17 119.2(3) . . ?
C18 C17 Br17 119.1(3) . . ?
C19 C18 C17 119.5(4) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C18 C19 C26 118.7(4) . . ?
C18 C19 C20 118.7(4) . . ?
C26 C19 C20 122.5(4) . . ?
C21 C20 C19 109.9(3) . . ?
C21 C20 H20A 109.7 . . ?
C19 C20 H20A 109.7 . . ?
C21 C20 H20B 109.7 . . ?
C19 C20 H20B 109.7 . . ?
H20A C20 H20B 108.2 . . ?
C22 C21 C25 118.2(4) . . ?
C22 C21 C20 121.4(4) . . ?
C25 C21 C20 120.1(4) . . ?
C23 C22 C21 120.1(4) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C22 C23 C24 121.6(4) . . ?
C22 C23 Br23 119.9(3) . . ?
C24 C23 Br23 118.5(3) . . ?
C23 C24 C1 119.7(4) . . ?
C23 C24 H24 120.2 . . ?
C1 C24 H24 120.2 . . ?
O25 C25 C1 119.4(4) . . ?
O25 C25 C21 118.8(4) . . ?
C1 C25 C21 121.6(4) . . ?
C25 O25 C29B 113.5(7) . . ?
C25 O25 C29 115.7(5) . . ?
C29B O25 C29 32.1(6) . . ?
C26 O26 C33 112.9(4) . . ?
C27 O27 C37 115.1(4) . . ?
C28 O28 C41 113.5(3) . . ?
O26 C26 C19 119.2(4) . . ?
O26 C26 C15 119.2(4) . . ?
C19 C26 C15 121.6(4) . . ?
O27 C27 C9 118.3(4) . . ?
O27 C27 C13 119.9(4) . . ?
C9 C27 C13 121.6(4) . . ?
O28 C28 C3 119.1(3) . . ?
O28 C28 C7 119.3(3) . . ?
C3 C28 C7 121.5(3) . . ?
O25 C29 C30 109.6(11) . . ?
O25 C29 H29A 109.7 . . ?
C30 C29 H29A 109.7 . . ?
O25 C29 H29B 109.7 . . ?
C30 C29 H29B 109.7 . . ?
H29A C29 H29B 108.2 . . ?
C31 C30 C29 111.0(11) . . ?
C31 C30 H30A 109.4 . . ?
C29 C30 H30A 109.4 . . ?
C31 C30 H30B 109.4 . . ?
C29 C30 H30B 109.4 . . ?
H30A C30 H30B 108.0 . . ?
C32 C31 C30 111.8(17) . . ?
C32 C31 H31A 109.3 . . ?
C30 C31 H31A 109.3 . . ?
C32 C31 H31B 109.3 . . ?
C30 C31 H31B 109.3 . . ?
H31A C31 H31B 107.9 . . ?
C30B C29B O25 116.9(18) . . ?
C30B C29B H29C 108.1 . . ?
O25 C29B H29C 108.1 . . ?
C30B C29B H29D 108.1 . . ?
O25 C29B H29D 108.1 . . ?
H29C C29B H29D 107.3 . . ?
C29B C30B C31B 119.8(19) . . ?
C29B C30B H30C 107.4 . . ?
C31B C30B H30C 107.4 . . ?
C29B C30B H30D 107.4 . . ?
C31B C30B H30D 107.4 . . ?
H30C C30B H30D 106.9 . . ?
C32B C31B C30B 107.9(13) . . ?
C32B C31B H31C 110.1 . . ?
C30B C31B H31C 110.1 . . ?
C32B C31B H31D 110.1 . . ?
C30B C31B H31D 110.1 . . ?
H31C C31B H31D 108.4 . . ?
C31B C32B H32D 109.5 . . ?
C31B C32B H32E 109.5 . . ?
H32D C32B H32E 109.5 . . ?
C31B C32B H32F 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
C34 C33 O26 111.0(5) . . ?
C34 C33 H33A 109.4 . . ?
O26 C33 H33A 109.4 . . ?
C34 C33 H33B 109.4 . . ?
O26 C33 H33B 109.4 . . ?
H33A C33 H33B 108.0 . . ?
C33 C34 C35 111.5(7) . . ?
C33 C34 H34A 109.3 . . ?
C35 C34 H34A 109.3 . . ?
C33 C34 H34B 109.3 . . ?
C35 C34 H34B 109.3 . . ?
H34A C34 H34B 108.0 . . ?
C36 C35 C34 102.8(10) . . ?
C36 C35 H35A 111.2 . . ?
C34 C35 H35A 111.2 . . ?
C36 C35 H35B 111.2 . . ?
C34 C35 H35B 111.2 . . ?
H35A C35 H35B 109.1 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O27 C37 C38 112.2(6) . . ?
O27 C37 H37A 109.2 . . ?
C38 C37 H37A 109.2 . . ?
O27 C37 H37B 109.2 . . ?
C38 C37 H37B 109.2 . . ?
H37A C37 H37B 107.9 . . ?
C39 C38 C37 127.7(10) . . ?
C39 C38 H38A 105.4 . . ?
C37 C38 H38A 105.4 . . ?
C39 C38 H38B 105.4 . . ?
C37 C38 H38B 105.4 . . ?
H38A C38 H38B 106.0 . . ?
C38 C39 C40 125.5(12) . . ?
C38 C39 H39A 105.9 . . ?
C40 C39 H39A 105.9 . . ?
C38 C39 H39B 105.9 . . ?
C40 C39 H39B 105.9 . . ?
H39A C39 H39B 106.3 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O28 C41 C42 108.7(4) . . ?
O28 C41 H41A 109.9 . . ?
C42 C41 H41A 109.9 . . ?
O28 C41 H41B 109.9 . . ?
C42 C41 H41B 109.9 . . ?
H41A C41 H41B 108.3 . . ?
C41 C42 C43 113.0(4) . . ?
C41 C42 H42A 109.0 . . ?
C43 C42 H42A 109.0 . . ?
C41 C42 H42B 109.0 . . ?
C43 C42 H42B 109.0 . . ?
H42A C42 H42B 107.8 . . ?
C42 C43 C44 113.6(5) . . ?
C42 C43 H43A 108.8 . . ?
C44 C43 H43A 108.8 . . ?
C42 C43 H43B 108.8 . . ?
C44 C43 H43B 108.8 . . ?
H43A C43 H43B 107.7 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C74 C51 C75 118.2(3) . . ?
C74 C51 C52 121.1(3) . . ?
C75 C51 C52 120.4(3) . . ?
C53 C52 C51 110.5(3) . . ?
C53 C52 H52A 109.6 . . ?
C51 C52 H52A 109.6 . . ?
C53 C52 H52B 109.6 . . ?
C51 C52 H52B 109.6 . . ?
H52A C52 H52B 108.1 . . ?
C54 C53 C78 118.3(3) . . ?
C54 C53 C52 120.0(3) . . ?
C78 C53 C52 121.7(3) . . ?
C55 C54 C53 120.3(3) . . ?
C55 C54 H54 119.8 . . ?
C53 C54 H54 119.8 . . ?
C54 C55 C56 121.4(4) . . ?
C54 C55 Br55 119.7(3) . . ?
C56 C55 Br55 118.9(3) . . ?
C55 C56 C57 119.7(4) . . ?
C55 C56 H56 120.2 . . ?
C57 C56 H56 120.2 . . ?
C78 C57 C56 118.8(3) . . ?
C78 C57 C58 122.5(3) . . ?
C56 C57 C58 118.6(3) . . ?
C59 C58 C57 110.5(3) . . ?
C59 C58 H58A 109.5 . . ?
C57 C58 H58A 109.5 . . ?
C59 C58 H58B 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 108.1 . . ?
C60 C59 C77 118.3(3) . . ?
C60 C59 C58 122.0(3) . . ?
C77 C59 C58 119.4(3) . . ?
C61 C60 C59 119.7(4) . . ?
C61 C60 H60 120.1 . . ?
C59 C60 H60 120.1 . . ?
C60 C61 C62 121.8(4) . . ?
C60 C61 Br61 119.9(3) . . ?
C62 C61 Br61 118.3(3) . . ?
C61 C62 C63 119.6(4) . . ?
C61 C62 H62 120.2 . . ?
C63 C62 H62 120.2 . . ?
C62 C63 C77 118.3(3) . . ?
C62 C63 C64 120.5(3) . . ?
C77 C63 C64 121.1(3) . . ?
C63 C64 C65 111.4(3) . . ?
C63 C64 H64A 109.3 . . ?
C65 C64 H64A 109.3 . . ?
C63 C64 H64B 109.3 . . ?
C65 C64 H64B 109.3 . . ?
H64A C64 H64B 108.0 . . ?
C66 C65 C76 118.9(3) . . ?
C66 C65 C64 119.6(3) . . ?
C76 C65 C64 121.4(3) . . ?
C67 C66 C65 119.5(4) . . ?
C67 C66 H66 120.2 . . ?
C65 C66 H66 120.2 . . ?
C66 C67 C68 121.7(4) . . ?
C66 C67 Br67 119.5(3) . . ?
C68 C67 Br67 118.7(3) . . ?
C67 C68 C69 120.3(4) . . ?
C67 C68 H68 119.9 . . ?
C69 C68 H68 119.9 . . ?
C68 C69 C76 118.1(4) . . ?
C68 C69 C70 119.9(3) . . ?
C76 C69 C70 121.8(3) . . ?
C71 C70 C69 109.4(3) . . ?
C71 C70 H70A 109.8 . . ?
C69 C70 H70A 109.8 . . ?
C71 C70 H70B 109.8 . . ?
C69 C70 H70B 109.8 . . ?
H70A C70 H70B 108.2 . . ?
C72 C71 C75 118.7(3) . . ?
C72 C71 C70 121.5(4) . . ?
C75 C71 C70 119.5(3) . . ?
C73 C72 C71 119.5(4) . . ?
C73 C72 H72 120.2 . . ?
C71 C72 H72 120.2 . . ?
C74 C73 C72 121.6(4) . . ?
C74 C73 Br73 119.4(3) . . ?
C72 C73 Br73 119.0(3) . . ?
C73 C74 C51 120.1(4) . . ?
C73 C74 H74 119.9 . . ?
C51 C74 H74 119.9 . . ?
O75 C75 C71 118.5(3) . . ?
O75 C75 C51 119.9(3) . . ?
C71 C75 C51 121.4(3) . . ?
C75 O75 C79 115.7(3) . . ?
C76 O76 C83 114.9(3) . . ?
C77 O77 C87 114.5(3) . . ?
C78 O78 C91 113.1(3) . . ?
O76 C76 C65 119.1(3) . . ?
O76 C76 C69 119.5(3) . . ?
C65 C76 C69 121.3(3) . . ?
O77 C77 C63 120.0(3) . . ?
O77 C77 C59 118.1(3) . . ?
C63 C77 C59 121.7(3) . . ?
O78 C78 C57 119.8(3) . . ?
O78 C78 C53 118.7(3) . . ?
C57 C78 C53 121.4(3) . . ?
O75 C79 C80 112.9(4) . . ?
O75 C79 H79A 109.0 . . ?
C80 C79 H79A 109.0 . . ?
O75 C79 H79B 109.0 . . ?
C80 C79 H79B 109.0 . . ?
H79A C79 H79B 107.8 . . ?
C79 C80 C81 112.6(4) . . ?
C79 C80 H80A 109.1 . . ?
C81 C80 H80A 109.1 . . ?
C79 C80 H80B 109.1 . . ?
C81 C80 H80B 109.1 . . ?
H80A C80 H80B 107.8 . . ?
C82 C81 C80 112.9(5) . . ?
C82 C81 H81A 109.0 . . ?
C80 C81 H81A 109.0 . . ?
C82 C81 H81B 109.0 . . ?
C80 C81 H81B 109.0 . . ?
H81A C81 H81B 107.8 . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
O76 C83 C84 107.6(3) . . ?
O76 C83 H83A 110.2 . . ?
C84 C83 H83A 110.2 . . ?
O76 C83 H83B 110.2 . . ?
C84 C83 H83B 110.2 . . ?
H83A C83 H83B 108.5 . . ?
C85 C84 C83 114.0(3) . . ?
C85 C84 H84A 108.8 . . ?
C83 C84 H84A 108.8 . . ?
C85 C84 H84B 108.8 . . ?
C83 C84 H84B 108.8 . . ?
H84A C84 H84B 107.6 . . ?
C84 C85 C86 114.6(4) . . ?
C84 C85 H85A 108.6 . . ?
C86 C85 H85A 108.6 . . ?
C84 C85 H85B 108.6 . . ?
C86 C85 H85B 108.6 . . ?
H85A C85 H85B 107.6 . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
O77 C87 C88 114.1(4) . . ?
O77 C87 H87A 108.7 . . ?
C88 C87 H87A 108.7 . . ?
O77 C87 H87B 108.7 . . ?
C88 C87 H87B 108.7 . . ?
H87A C87 H87B 107.6 . . ?
C87 C88 C89 110.8(4) . . ?
C87 C88 H88A 109.5 . . ?
C89 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
C89 C88 H88B 109.5 . . ?
H88A C88 H88B 108.1 . . ?
C90 C89 C88 114.6(6) . . ?
C90 C89 H89A 108.6 . . ?
C88 C89 H89A 108.6 . . ?
C90 C89 H89B 108.6 . . ?
C88 C89 H89B 108.6 . . ?
H89A C89 H89B 107.6 . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
O78 C91 C92 108.3(3) . . ?
O78 C91 H91A 110.0 . . ?
C92 C91 H91A 110.0 . . ?
O78 C91 H91B 110.0 . . ?
C92 C91 H91B 110.0 . . ?
H91A C91 H91B 108.4 . . ?
C91 C92 C93 113.3(4) . . ?
C91 C92 H92A 108.9 . . ?
C93 C92 H92A 108.9 . . ?
C91 C92 H92B 108.9 . . ?
C93 C92 H92B 108.9 . . ?
H92A C92 H92B 107.7 . . ?
C92 C93 C94 114.3(6) . . ?
C92 C93 H93A 108.7 . . ?
C94 C93 H93A 108.7 . . ?
C92 C93 H93B 108.7 . . ?
C94 C93 H93B 108.7 . . ?
H93A C93 H93B 107.6 . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 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
Br5 C5 1.900(4) . ?
Br11 C11 1.908(4) . ?
Br17 C17 1.902(4) . ?
Br23 C23 1.906(4) . ?
C1 C24 1.386(6) . ?
C1 C25 1.390(6) . ?
C1 C2 1.517(5) . ?
C2 C3 1.522(5) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C3 C28 1.389(5) . ?
C3 C4 1.390(5) . ?
C4 C5 1.377(5) . ?
C4 H4 0.9400 . ?
C5 C6 1.368(5) . ?
C6 C7 1.382(5) . ?
C6 H6 0.9400 . ?
C7 C28 1.397(5) . ?
C7 C8 1.513(5) . ?
C8 C9 1.519(6) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C9 C27 1.389(6) . ?
C9 C10 1.399(6) . ?
C10 C11 1.368(6) . ?
C10 H10 0.9400 . ?
C11 C12 1.378(6) . ?
C12 C13 1.390(6) . ?
C12 H12 0.9400 . ?
C13 C27 1.395(6) . ?
C13 C14 1.516(6) . ?
C14 C15 1.523(6) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C15 C16 1.380(6) . ?
C15 C26 1.396(6) . ?
C16 C17 1.379(6) . ?
C16 H16 0.9400 . ?
C17 C18 1.380(6) . ?
C18 C19 1.380(6) . ?
C18 H18 0.9400 . ?
C19 C26 1.393(6) . ?
C19 C20 1.530(5) . ?
C20 C21 1.510(6) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C21 C22 1.381(6) . ?
C21 C25 1.399(6) . ?
C22 C23 1.370(6) . ?
C22 H22 0.9400 . ?
C23 C24 1.377(6) . ?
C24 H24 0.9400 . ?
C25 O25 1.371(5) . ?
O25 C29B 1.434(16) . ?
O25 C29 1.460(13) . ?
O26 C26 1.387(5) . ?
O26 C33 1.444(6) . ?
O27 C27 1.378(5) . ?
O27 C37 1.440(6) . ?
O28 C28 1.384(4) . ?
O28 C41 1.434(5) . ?
C29 C30 1.545(16) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C30 C31 1.540(18) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C31 C32 1.22(2) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 H32C 0.9700 . ?
C29B C30B 1.34(2) . ?
C29B H29C 0.9800 . ?
C29B H29D 0.9800 . ?
C30B C31B 1.56(3) . ?
C30B H30C 0.9800 . ?
C30B H30D 0.9800 . ?
C31B C32B 1.50(2) . ?
C31B H31C 0.9800 . ?
C31B H31D 0.9800 . ?
C32B H32D 0.9700 . ?
C32B H32E 0.9700 . ?
C32B H32F 0.9700 . ?
C33 C34 1.416(8) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C34 C35 1.660(11) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C35 C36 1.291(12) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 H36C 0.9700 . ?
C37 C38 1.470(10) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C38 C39 1.239(11) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C39 C40 1.447(10) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 H40C 0.9700 . ?
C41 C42 1.489(6) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C42 C43 1.505(6) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C43 C44 1.516(8) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 H44C 0.9700 . ?
Br55 C55 1.899(4) . ?
Br61 C61 1.909(4) . ?
Br67 C67 1.901(4) . ?
Br73 C73 1.906(4) . ?
C51 C74 1.388(5) . ?
C51 C75 1.400(5) . ?
C51 C52 1.519(5) . ?
C52 C53 1.513(5) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C53 C54 1.384(5) . ?
C53 C78 1.403(5) . ?
C54 C55 1.375(5) . ?
C54 H54 0.9400 . ?
C55 C56 1.377(5) . ?
C56 C57 1.393(5) . ?
C56 H56 0.9400 . ?
C57 C78 1.388(5) . ?
C57 C58 1.525(5) . ?
C58 C59 1.513(5) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C59 C60 1.383(5) . ?
C59 C77 1.398(5) . ?
C60 C61 1.375(6) . ?
C60 H60 0.9400 . ?
C61 C62 1.380(6) . ?
C62 C63 1.386(5) . ?
C62 H62 0.9400 . ?
C63 C77 1.394(5) . ?
C63 C64 1.517(5) . ?
C64 C65 1.518(5) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C65 C66 1.392(5) . ?
C65 C76 1.393(5) . ?
C66 C67 1.372(6) . ?
C66 H66 0.9400 . ?
C67 C68 1.374(6) . ?
C68 C69 1.388(5) . ?
C68 H68 0.9400 . ?
C69 C76 1.402(5) . ?
C69 C70 1.520(5) . ?
C70 C71 1.513(5) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C71 C72 1.387(5) . ?
C71 C75 1.394(5) . ?
C72 C73 1.384(6) . ?
C72 H72 0.9400 . ?
C73 C74 1.369(5) . ?
C74 H74 0.9400 . ?
C75 O75 1.370(4) . ?
O75 C79 1.437(5) . ?
O76 C76 1.380(4) . ?
O76 C83 1.438(4) . ?
O77 C77 1.372(4) . ?
O77 C87 1.436(5) . ?
O78 C78 1.379(4) . ?
O78 C91 1.448(4) . ?
C79 C80 1.481(6) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C80 C81 1.541(6) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C81 C82 1.486(8) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
C82 H82C 0.9700 . ?
C83 C84 1.509(6) . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C84 C85 1.506(6) . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C85 C86 1.514(6) . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C86 H86A 0.9700 . ?
C86 H86B 0.9700 . ?
C86 H86C 0.9700 . ?
C87 C88 1.478(6) . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C88 C89 1.553(7) . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C89 C90 1.408(9) . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C90 H90A 0.9700 . ?
C90 H90B 0.9700 . ?
C90 H90C 0.9700 . ?
C91 C92 1.497(6) . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C92 C93 1.513(7) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C93 C94 1.515(8) . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C94 H94A 0.9700 . ?
C94 H94B 0.9700 . ?
C94 H94C 0.9700 . ?
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
C29 C30 C31 C32 -124.6(17) . . . . ?
C33 C34 C35 C36 144.8(9) . . . . ?
C37 C38 C39 C40 -177.2(11) . . . . ?
C41 C42 C43 C44 176.2(5) . . . . ?
C79 C80 C81 C82 177.9(5) . . . . ?
C83 C84 C85 C86 -172.9(4) . . . . ?
C87 C88 C89 C90 -170.5(6) . . . . ?
C91 C92 C93 C94 -179.3(5) . . . . ?
