#------------------------------------------------------------------------------
#$Date: 2016-03-21 02:58:29 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178414 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/35/4023529.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_4023529
loop_
_publ_author_name
'Tao Tu'
'Thierry Maris'
'James D. Wuest'
_publ_section_title
;
 Synthesis and Structure of Spirocyclic Tetraethers Derived from
 [1,1'-Binaphthalene]-2,2'-diol and Pentaerythritol
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              5255
_journal_page_last               5263
_journal_paper_doi               10.1021/jo800215w
_journal_volume                  73
_journal_year                    2008
_chemical_compound_source        'Synthesized by the authors. See text'
_chemical_formula_moiety         '2(C45 H28 Br4 O4), 0.5(C6 H14)'
_chemical_formula_sum            'C93 H63 Br8 O8'
_chemical_formula_weight         1947.71
_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                105.206(1)
_cell_angle_beta                 94.292(1)
_cell_angle_gamma                91.621(1)
_cell_formula_units_Z            2
_cell_length_a                   11.4661(2)
_cell_length_b                   15.3621(3)
_cell_length_c                   22.3588(5)
_cell_measurement_reflns_used    8032
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.05
_cell_measurement_theta_min      2.98
_cell_volume                     3785.11(13)
_computing_cell_refinement       'SMART (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'UdMX (local program)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.5
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'Bruker Smart 6000'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  'Montel 200 optics'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.036
_diffrn_reflns_av_sigmaI/netI    0.0831
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            48322
_diffrn_reflns_theta_full        68.21
_diffrn_reflns_theta_max         68.21
_diffrn_reflns_theta_min         2.06
_diffrn_standards_decay_%        -1.33
_diffrn_standards_interval_time  1440
_diffrn_standards_number         140
_exptl_absorpt_coefficient_mu    5.560
_exptl_absorpt_correction_T_max  0.7100
_exptl_absorpt_correction_T_min  0.6500
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick,1996)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.709
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1930
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.922
_refine_diff_density_min         -0.954
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     983
_refine_ls_number_reflns         13247
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0979
_refine_ls_R_factor_gt           0.0541
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0581P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1212
_refine_ls_wR_factor_ref         0.1335
_reflns_number_gt                7859
_reflns_number_total             13247
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            jo800215w-File004.cif
_cod_data_source_block           jiw866
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (127
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (190 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4023529
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
Br1 Br -0.00611(10) -0.53186(5) 0.07966(4) 0.0747(3) Uani 1 1 d . . .
Br2 Br -0.11477(6) -0.05958(5) -0.12830(3) 0.0446(2) Uani 1 1 d . . .
Br3 Br 0.09395(6) 0.77880(5) 0.38902(3) 0.0413(2) Uani 1 1 d . . .
Br4 Br 0.61691(6) 0.37038(5) 0.51434(4) 0.0463(2) Uani 1 1 d . . .
Br5 Br 0.36072(6) -0.48757(4) 0.26020(4) 0.0448(2) Uani 1 1 d . . .
Br6 Br 0.88737(6) -0.00736(5) 0.55533(3) 0.0439(2) Uani 1 1 d . . .
Br7 Br 0.77839(7) 0.21446(7) -0.07436(4) 0.0627(3) Uani 1 1 d . . .
Br8 Br 0.80242(7) 0.74324(5) 0.27692(4) 0.0516(2) Uani 1 1 d . . .
C1 C -0.1136(5) 0.1159(4) 0.3088(3) 0.0277(15) Uani 1 1 d . . .
C2 C -0.2289(5) 0.0593(4) 0.2867(3) 0.0300(15) Uani 1 1 d . . .
H2A H -0.2600 0.0435 0.3229 0.036 Uiso 1 1 calc R . .
H2B H -0.2865 0.0970 0.2714 0.036 Uiso 1 1 calc R . .
C3 C -0.2167(5) -0.0183(4) 0.1779(3) 0.0295(15) Uani 1 1 d . . .
C4 C -0.1413(5) -0.0722(4) 0.1424(3) 0.0270(15) Uani 1 1 d . . .
C5 C -0.1393(5) -0.0738(4) 0.0781(3) 0.0307(16) Uani 1 1 d . . .
C6 C -0.0616(5) -0.1240(4) 0.0390(3) 0.0331(16) Uani 1 1 d . . .
H6 H -0.0105 -0.1619 0.0547 0.040 Uiso 1 1 calc R . .
C7 C -0.0570(6) -0.1201(4) -0.0215(3) 0.0380(17) Uani 1 1 d . . .
H7 H -0.0034 -0.1550 -0.0471 0.046 Uiso 1 1 calc R . .
C8 C -0.1312(6) -0.0650(5) -0.0448(3) 0.0360(17) Uani 1 1 d . . .
C9 C -0.2092(5) -0.0152(4) -0.0101(3) 0.0349(16) Uani 1 1 d . . .
H9 H -0.2601 0.0213 -0.0274 0.042 Uiso 1 1 calc R . .
C10 C -0.2143(5) -0.0179(4) 0.0526(3) 0.0346(16) Uani 1 1 d . . .
C11 C -0.2905(5) 0.0358(4) 0.0913(3) 0.0351(16) Uani 1 1 d . . .
H11 H -0.3421 0.0723 0.0745 0.042 Uiso 1 1 calc R . .
C12 C -0.2922(5) 0.0369(4) 0.1523(3) 0.0367(17) Uani 1 1 d . . .
H12 H -0.3438 0.0745 0.1777 0.044 Uiso 1 1 calc R . .
C13 C -0.0114(5) 0.0518(4) 0.3068(3) 0.0282(15) Uani 1 1 d . . .
H13A H 0.0581 0.0849 0.3325 0.034 Uiso 1 1 calc R . .
H13B H -0.0340 0.0011 0.3239 0.034 Uiso 1 1 calc R . .
C14 C 0.0231(5) -0.0753(4) 0.2226(3) 0.0274(14) Uani 1 1 d . . .
C15 C -0.0549(5) -0.1225(4) 0.1728(3) 0.0292(15) Uani 1 1 d . . .
C16 C -0.0452(5) -0.2185(4) 0.1523(3) 0.0319(16) Uani 1 1 d . . .
C17 C -0.1269(6) -0.2746(4) 0.1059(3) 0.0376(17) Uani 1 1 d . . .
H17 H -0.1904 -0.2481 0.0886 0.045 Uiso 1 1 calc R . .
C18 C -0.1154(7) -0.3649(5) 0.0862(3) 0.047(2) Uani 1 1 d . . .
H18 H -0.1708 -0.4013 0.0554 0.056 Uiso 1 1 calc R . .
C19 C -0.0234(7) -0.4039(4) 0.1108(3) 0.050(2) Uani 1 1 d . . .
C20 C 0.0559(6) -0.3558(4) 0.1567(3) 0.0400(17) Uani 1 1 d . . .
H20 H 0.1172 -0.3849 0.1736 0.048 Uiso 1 1 calc R . .
C21 C 0.0451(6) -0.2609(4) 0.1788(3) 0.0332(16) Uani 1 1 d . . .
C22 C 0.1237(5) -0.2082(4) 0.2276(3) 0.0313(15) Uani 1 1 d . . .
H22 H 0.1850 -0.2361 0.2454 0.038 Uiso 1 1 calc R . .
C23 C 0.1116(5) -0.1173(4) 0.2492(3) 0.0286(15) Uani 1 1 d . . .
H23 H 0.1638 -0.0826 0.2824 0.034 Uiso 1 1 calc R . .
C24 C -0.0925(5) 0.1798(4) 0.2683(3) 0.0294(15) Uani 1 1 d . . .
H24A H -0.1007 0.1458 0.2239 0.035 Uiso 1 1 calc R . .
H24B H -0.1512 0.2268 0.2749 0.035 Uiso 1 1 calc R . .
C25 C 0.0285(5) 0.3143(4) 0.2937(3) 0.0271(15) Uani 1 1 d . . .
C26 C -0.0024(5) 0.3510(4) 0.2427(3) 0.0313(15) Uani 1 1 d . . .
H26 H -0.0283 0.3119 0.2031 0.038 Uiso 1 1 calc R . .
C27 C 0.0052(5) 0.4424(4) 0.2506(3) 0.0332(16) Uani 1 1 d . . .
H27 H -0.0137 0.4664 0.2162 0.040 Uiso 1 1 calc R . .
C28 C 0.0408(5) 0.5011(4) 0.3090(3) 0.0267(14) Uani 1 1 d . . .
C29 C 0.0494(5) 0.5961(4) 0.3185(3) 0.0317(15) Uani 1 1 d . . .
H29 H 0.0324 0.6216 0.2847 0.038 Uiso 1 1 calc R . .
C30 C 0.0819(5) 0.6506(4) 0.3761(3) 0.0315(15) Uani 1 1 d . . .
C31 C 0.1060(5) 0.6173(4) 0.4272(3) 0.0319(15) Uani 1 1 d . . .
H31 H 0.1264 0.6573 0.4672 0.038 Uiso 1 1 calc R . .
C32 C 0.0999(5) 0.5265(4) 0.4196(3) 0.0327(15) Uani 1 1 d . . .
H32 H 0.1151 0.5038 0.4549 0.039 Uiso 1 1 calc R . .
C33 C 0.0717(5) 0.4646(4) 0.3606(3) 0.0295(15) Uani 1 1 d . . .
C34 C 0.0690(5) 0.3689(4) 0.3513(3) 0.0279(15) Uani 1 1 d . . .
C35 C -0.1310(5) 0.1678(4) 0.3765(3) 0.0333(16) Uani 1 1 d . . .
H35A H -0.2161 0.1695 0.3815 0.040 Uiso 1 1 calc R . .
H35B H -0.0959 0.1339 0.4047 0.040 Uiso 1 1 calc R . .
C36 C 0.0320(5) 0.2749(4) 0.4234(3) 0.0291(15) Uani 1 1 d . . .
C37 C 0.1074(5) 0.3288(4) 0.4029(3) 0.0272(14) Uani 1 1 d . . .
C38 C 0.2239(5) 0.3467(4) 0.4323(3) 0.0273(14) Uani 1 1 d . . .
C39 C 0.3124(5) 0.3912(4) 0.4091(3) 0.0329(16) Uani 1 1 d . . .
H39 H 0.2923 0.4155 0.3750 0.039 Uiso 1 1 calc R . .
C40 C 0.4265(6) 0.4005(4) 0.4341(3) 0.0364(17) Uani 1 1 d . . .
H40 H 0.4851 0.4289 0.4168 0.044 Uiso 1 1 calc R . .
C41 C 0.4543(6) 0.3673(4) 0.4852(3) 0.0414(18) Uani 1 1 d . . .
C42 C 0.3743(6) 0.3281(4) 0.5120(3) 0.0359(16) Uani 1 1 d . . .
H42 H 0.3956 0.3096 0.5485 0.043 Uiso 1 1 calc R . .
C43 C 0.2566(5) 0.3147(4) 0.4845(3) 0.0310(15) Uani 1 1 d . . .
C44 C 0.1721(6) 0.2645(4) 0.5057(3) 0.0330(16) Uani 1 1 d . . .
H44 H 0.1917 0.2451 0.5420 0.040 Uiso 1 1 calc R . .
C45 C 0.0631(5) 0.2429(4) 0.4759(3) 0.0309(15) Uani 1 1 d . . .
H45 H 0.0088 0.2067 0.4901 0.037 Uiso 1 1 calc R . .
C50 C 0.3829(5) 0.1628(4) 0.2708(3) 0.0256(14) Uani 1 1 d . . .
C51 C 0.4174(5) 0.0811(4) 0.2203(3) 0.0270(14) Uani 1 1 d . . .
H51A H 0.3483 0.0392 0.2039 0.032 Uiso 1 1 calc R . .
H51B H 0.4468 0.1014 0.1854 0.032 Uiso 1 1 calc R . .
C52 C 0.4881(5) -0.0555(4) 0.2408(3) 0.0258(14) Uani 1 1 d . . .
C53 C 0.4779(5) -0.0849(4) 0.2932(3) 0.0250(14) Uani 1 1 d . . .
C54 C 0.4564(5) -0.1789(4) 0.2867(3) 0.0266(14) Uani 1 1 d . . .
C55 C 0.4324(5) -0.2137(4) 0.3371(3) 0.0335(16) Uani 1 1 d . . .
H55 H 0.4357 -0.1736 0.3777 0.040 Uiso 1 1 calc R . .
C56 C 0.4044(5) -0.3033(4) 0.3296(3) 0.0335(16) Uani 1 1 d . . .
H56 H 0.3885 -0.3251 0.3643 0.040 Uiso 1 1 calc R . .
C57 C 0.3995(5) -0.3621(4) 0.2704(3) 0.0353(16) Uani 1 1 d . . .
C58 C 0.4224(5) -0.3335(4) 0.2197(3) 0.0334(16) Uani 1 1 d . . .
H58 H 0.4196 -0.3756 0.1799 0.040 Uiso 1 1 calc R . .
C59 C 0.4508(5) -0.2397(4) 0.2263(3) 0.0292(15) Uani 1 1 d . . .
C60 C 0.4699(5) -0.2068(4) 0.1751(3) 0.0321(16) Uani 1 1 d . . .
H60 H 0.4707 -0.2480 0.1351 0.038 Uiso 1 1 calc R . .
C61 C 0.4873(5) -0.1169(4) 0.1814(3) 0.0308(15) Uani 1 1 d . . .
H61 H 0.4988 -0.0954 0.1460 0.037 Uiso 1 1 calc R . .
C62 C 0.2945(5) 0.1309(4) 0.3098(3) 0.0271(14) Uani 1 1 d . . .
H62A H 0.2925 0.1780 0.3495 0.033 Uiso 1 1 calc R . .
H62B H 0.2157 0.1254 0.2873 0.033 Uiso 1 1 calc R . .
C63 C 0.4055(5) 0.0480(4) 0.3685(3) 0.0235(14) Uani 1 1 d . . .
C64 C 0.4876(5) -0.0166(4) 0.3554(3) 0.0253(14) Uani 1 1 d . . .
C65 C 0.5828(5) -0.0147(4) 0.4011(3) 0.0246(14) Uani 1 1 d . . .
C66 C 0.6761(5) -0.0747(4) 0.3899(3) 0.0280(15) Uani 1 1 d . . .
H66 H 0.6743 -0.1193 0.3513 0.034 Uiso 1 1 calc R . .
C67 C 0.7674(5) -0.0697(4) 0.4331(3) 0.0300(15) Uani 1 1 d . . .
H67 H 0.8299 -0.1091 0.4244 0.036 Uiso 1 1 calc R . .
C68 C 0.7682(5) -0.0056(4) 0.4905(3) 0.0311(15) Uani 1 1 d . . .
C69 C 0.6851(5) 0.0551(4) 0.5040(3) 0.0303(15) Uani 1 1 d . . .
H69 H 0.6905 0.0992 0.5430 0.036 Uiso 1 1 calc R . .
C70 C 0.5893(5) 0.0527(4) 0.4592(3) 0.0268(14) Uani 1 1 d . . .
C71 C 0.4997(5) 0.1144(4) 0.4705(3) 0.0310(15) Uani 1 1 d . . .
H71 H 0.5018 0.1584 0.5095 0.037 Uiso 1 1 calc R . .
C72 C 0.4104(5) 0.1118(4) 0.4267(3) 0.0277(14) Uani 1 1 d . . .
H72 H 0.3505 0.1537 0.4354 0.033 Uiso 1 1 calc R . .
C73 C 0.4925(5) 0.2105(4) 0.3109(3) 0.0274(15) Uani 1 1 d . . .
H73A H 0.4721 0.2693 0.3378 0.033 Uiso 1 1 calc R . .
H73B H 0.5229 0.1732 0.3380 0.033 Uiso 1 1 calc R . .
C74 C 0.6240(5) 0.3127(4) 0.2809(3) 0.0287(15) Uani 1 1 d . . .
C75 C 0.6154(5) 0.3517(4) 0.2325(3) 0.0297(15) Uani 1 1 d . . .
C76 C 0.6604(5) 0.4426(4) 0.2421(3) 0.0301(15) Uani 1 1 d . . .
C77 C 0.6509(5) 0.4891(4) 0.1948(3) 0.0353(16) Uani 1 1 d . . .
H77 H 0.6148 0.4589 0.1548 0.042 Uiso 1 1 calc R . .
C78 C 0.6927(5) 0.5762(4) 0.2060(3) 0.0374(17) Uani 1 1 d . . .
H78 H 0.6862 0.6062 0.1739 0.045 Uiso 1 1 calc R . .
C79 C 0.7454(5) 0.6214(4) 0.2649(3) 0.0368(17) Uani 1 1 d . . .
C80 C 0.7567(5) 0.5810(4) 0.3117(3) 0.0356(17) Uani 1 1 d . . .
H80 H 0.7925 0.6134 0.3513 0.043 Uiso 1 1 calc R . .
C81 C 0.7147(5) 0.4895(4) 0.3015(3) 0.0317(16) Uani 1 1 d . . .
C82 C 0.7246(5) 0.4452(4) 0.3494(3) 0.0363(17) Uani 1 1 d . . .
H82 H 0.7627 0.4758 0.3889 0.044 Uiso 1 1 calc R . .
C83 C 0.6801(5) 0.3592(4) 0.3397(3) 0.0315(15) Uani 1 1 d . . .
H83 H 0.6866 0.3303 0.3724 0.038 Uiso 1 1 calc R . .
C84 C 0.3140(5) 0.2307(4) 0.2432(3) 0.0298(15) Uani 1 1 d . . .
H84A H 0.2655 0.1964 0.2054 0.036 Uiso 1 1 calc R . .
H84B H 0.2601 0.2612 0.2737 0.036 Uiso 1 1 calc R . .
C85 C 0.4338(5) 0.2746(4) 0.1718(3) 0.0288(15) Uani 1 1 d . . .
C86 C 0.5512(5) 0.3012(4) 0.1719(3) 0.0290(15) Uani 1 1 d . . .
C87 C 0.6050(5) 0.2785(4) 0.1150(3) 0.0314(15) Uani 1 1 d . . .
C88 C 0.7258(5) 0.2971(4) 0.1116(3) 0.0363(16) Uani 1 1 d . . .
H88 H 0.7733 0.3247 0.1489 0.044 Uiso 1 1 calc R . .
C89 C 0.7756(6) 0.2768(4) 0.0571(3) 0.0413(18) Uani 1 1 d . . .
H89 H 0.8567 0.2901 0.0561 0.050 Uiso 1 1 calc R . .
C90 C 0.7067(6) 0.2360(5) 0.0023(3) 0.0428(18) Uani 1 1 d . . .
C91 C 0.5926(6) 0.2137(4) 0.0026(3) 0.0368(16) Uani 1 1 d . . .
H91 H 0.5482 0.1842 -0.0353 0.044 Uiso 1 1 calc R . .
C92 C 0.5386(5) 0.2335(4) 0.0586(3) 0.0324(15) Uani 1 1 d . . .
C93 C 0.4181(6) 0.2119(4) 0.0611(3) 0.0380(17) Uani 1 1 d . . .
H93 H 0.3716 0.1835 0.0237 0.046 Uiso 1 1 calc R . .
C94 C 0.3678(5) 0.2312(4) 0.1162(3) 0.0297(15) Uani 1 1 d . . .
H94 H 0.2874 0.2150 0.1168 0.036 Uiso 1 1 calc R . .
O1 O 0.0166(3) 0.0173(2) 0.24358(17) 0.0260(9) Uani 1 1 d . . .
O2 O -0.2203(3) -0.0223(3) 0.23867(18) 0.0309(10) Uani 1 1 d . . .
O3 O 0.0243(3) 0.2218(3) 0.28485(18) 0.0275(10) Uani 1 1 d . . .
O4 O -0.0813(3) 0.2589(3) 0.39547(18) 0.0291(10) Uani 1 1 d . . .
O5 O 0.5074(3) 0.0357(2) 0.24718(17) 0.0242(9) Uani 1 1 d . . .
O6 O 0.3169(3) 0.0472(2) 0.32369(18) 0.0260(9) Uani 1 1 d . . .
O7 O 0.5815(3) 0.2249(2) 0.27148(18) 0.0277(10) Uani 1 1 d . . .
O8 O 0.3843(3) 0.2982(2) 0.22720(18) 0.0276(10) Uani 1 1 d . . .
C100 C 0.6573(13) 0.5478(8) 0.9341(6) 0.166(7) Uani 1 1 d . . .
H10A H 0.5884 0.5471 0.9052 0.249 Uiso 1 1 calc R . .
H10B H 0.7279 0.5423 0.9115 0.249 Uiso 1 1 calc R . .
H10C H 0.6631 0.6048 0.9669 0.249 Uiso 1 1 calc R . .
C101 C 0.6461(12) 0.4733(9) 0.9616(5) 0.159(5) Uani 1 1 d . . .
H10D H 0.7232 0.4619 0.9804 0.247 Uiso 1 1 calc R . .
H10E H 0.6170 0.4178 0.9294 0.247 Uiso 1 1 calc R . .
C102 C 0.5518(16) 0.5001(14) 1.0160(7) 0.167(11) Uani 1 1 d . . .
H10F H 0.5502 0.4551 1.0405 0.259 Uiso 1 1 calc R . .
H10G H 0.5729 0.5605 1.0445 0.259 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 0.0181 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_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C24 C1 C2 . . . 111.0(5) y
C24 C1 C35 . . . 111.8(5) y
C2 C1 C35 . . . 103.7(5) y
C24 C1 C13 . . . 110.0(5) y
C2 C1 C13 . . . 109.1(5) y
C35 C1 C13 . . . 110.9(5) y
O2 C2 C1 . . . 115.2(5) y
O2 C2 H2A . . . 108.5 ?
C1 C2 H2A . . . 108.5 ?
O2 C2 H2B . . . 108.5 ?
C1 C2 H2B . . . 108.5 ?
H2A C2 H2B . . . 107.5 ?
C4 C3 O2 . . . 117.5(6) y
C4 C3 C12 . . . 121.2(6) y
O2 C3 C12 . . . 121.3(6) y
C3 C4 C5 . . . 119.3(6) y
C3 C4 C15 . . . 119.3(6) y
C5 C4 C15 . . . 121.2(5) y
C6 C5 C10 . . . 117.1(6) y
C6 C5 C4 . . . 123.3(6) y
C10 C5 C4 . . . 119.5(6) y
C7 C6 C5 . . . 122.0(6) y
C7 C6 H6 . . . 119 ?
C5 C6 H6 . . . 119 ?
C6 C7 C8 . . . 119.4(6) y
C6 C7 H7 . . . 120.3 ?
C8 C7 H7 . . . 120.3 ?
C9 C8 C7 . . . 122.1(6) y
C9 C8 BR2 . . . 121.1(5) y
C7 C8 BR2 . . . 116.8(5) y
C8 C9 C10 . . . 119.1(6) y
C8 C9 H9 . . . 120.4 ?
C10 C9 H9 . . . 120.4 ?
C11 C10 C9 . . . 121.1(6) y
C11 C10 C5 . . . 118.5(6) y
C9 C10 C5 . . . 120.3(6) y
C12 C11 C10 . . . 121.7(6) y
C12 C11 H11 . . . 119.2 ?
C10 C11 H11 . . . 119.2 ?
C11 C12 C3 . . . 119.8(6) y
C11 C12 H12 . . . 120.1 ?
C3 C12 H12 . . . 120.1 ?
O1 C13 C1 . . . 109.5(5) y
O1 C13 H13A . . . 109.8 ?
C1 C13 H13A . . . 109.8 ?
O1 C13 H13B . . . 109.8 ?
C1 C13 H13B . . . 109.8 ?
H13A C13 H13B . . . 108.2 ?
O1 C14 C23 . . . 118.9(5) y
O1 C14 C15 . . . 118.5(5) y
C23 C14 C15 . . . 122.4(6) y
C14 C15 C16 . . . 116.9(6) y
C14 C15 C4 . . . 119.9(5) y
C16 C15 C4 . . . 123.2(5) y
C21 C16 C17 . . . 117.7(6) y
C21 C16 C15 . . . 120.5(5) y
C17 C16 C15 . . . 121.7(6) y
C18 C17 C16 . . . 121.1(7) y
C18 C17 H17 . . . 119.5 ?
C16 C17 H17 . . . 119.5 ?
C17 C18 C19 . . . 119.9(6) y
C17 C18 H18 . . . 120 ?
C19 C18 H18 . . . 120 ?
C20 C19 C18 . . . 122.6(6) y
C20 C19 BR1 . . . 118.4(6) y
C18 C19 BR1 . . . 119.0(5) y
C19 C20 C21 . . . 118.6(7) y
C19 C20 H20 . . . 120.7 ?
C21 C20 H20 . . . 120.7 ?
C16 C21 C22 . . . 119.4(6) y
C16 C21 C20 . . . 119.9(6) y
C22 C21 C20 . . . 120.7(6) y
C23 C22 C21 . . . 120.3(6) y
C23 C22 H22 . . . 119.8 ?
C21 C22 H22 . . . 119.9 ?
C22 C23 C14 . . . 120.4(5) y
C22 C23 H23 . . . 119.8 ?
C14 C23 H23 . . . 119.8 ?
O3 C24 C1 . . . 109.1(5) y
O3 C24 H24A . . . 109.9 ?
C1 C24 H24A . . . 109.9 ?
O3 C24 H24B . . . 109.9 ?
C1 C24 H24B . . . 109.9 ?
H24A C24 H24B . . . 108.3 ?
C34 C25 O3 . . . 118.6(5) y
C34 C25 C26 . . . 121.5(6) y
O3 C25 C26 . . . 119.8(5) y
C27 C26 C25 . . . 120.0(6) y
C27 C26 H26 . . . 120 ?
C25 C26 H26 . . . 120 ?
C26 C27 C28 . . . 120.7(6) y
C26 C27 H27 . . . 119.6 ?
C28 C27 H27 . . . 119.6 ?
C27 C28 C29 . . . 121.9(6) y
C27 C28 C33 . . . 119.5(6) y
C29 C28 C33 . . . 118.6(5) y
C30 C29 C28 . . . 120.0(6) y
C30 C29 H29 . . . 120 ?
C28 C29 H29 . . . 120 ?
C29 C30 C31 . . . 122.5(6) y
C29 C30 BR3 . . . 120.0(5) y
C31 C30 BR3 . . . 117.5(5) y
C32 C31 C30 . . . 119.1(6) y
C32 C31 H31 . . . 120.5 ?
C30 C31 H31 . . . 120.5 ?
C31 C32 C33 . . . 122.1(6) y
C31 C32 H32 . . . 118.9 ?
C33 C32 H32 . . . 118.9 ?
C32 C33 C34 . . . 122.9(6) y
C32 C33 C28 . . . 117.6(6) y
C34 C33 C28 . . . 119.5(5) y
C25 C34 C33 . . . 118.6(6) y
C25 C34 C37 . . . 120.6(5) y
C33 C34 C37 . . . 120.8(5) y
O4 C35 C1 . . . 115.0(5) y
O4 C35 H35A . . . 108.5 ?
C1 C35 H35A . . . 108.5 ?
O4 C35 H35B . . . 108.5 ?
C1 C35 H35B . . . 108.5 ?
H35A C35 H35B . . . 107.5 ?
C37 C36 O4 . . . 118.5(5) y
C37 C36 C45 . . . 121.6(5) y
O4 C36 C45 . . . 119.6(5) y
C36 C37 C38 . . . 118.8(6) y
C36 C37 C34 . . . 120.7(5) y
C38 C37 C34 . . . 120.5(5) y
C43 C38 C39 . . . 117.0(6) y
C43 C38 C37 . . . 120.1(6) y
C39 C38 C37 . . . 122.8(6) y
C40 C39 C38 . . . 122.2(6) y
C40 C39 H39 . . . 118.9 ?
C38 C39 H39 . . . 118.9 ?
C39 C40 C41 . . . 118.5(6) y
C39 C40 H40 . . . 120.8 ?
C41 C40 H40 . . . 120.8 ?
C42 C41 C40 . . . 123.0(6) y
C42 C41 BR4 . . . 119.2(5) y
C40 C41 BR4 . . . 117.6(5) y
C41 C42 C43 . . . 118.7(6) y
C41 C42 H42 . . . 120.7 ?
C43 C42 H42 . . . 120.7 ?
C44 C43 C38 . . . 118.0(5) y
C44 C43 C42 . . . 121.4(6) y
C38 C43 C42 . . . 120.5(6) y
C45 C44 C43 . . . 122.2(6) y
C45 C44 H44 . . . 118.9 ?
C43 C44 H44 . . . 118.9 ?
C44 C45 C36 . . . 119.1(6) y
C44 C45 H45 . . . 120.5 ?
C36 C45 H45 . . . 120.5 ?
C73 C50 C51 . . . 110.0(5) y
C73 C50 C62 . . . 112.0(5) y
C51 C50 C62 . . . 109.1(4) y
C73 C50 C84 . . . 110.1(5) y
C51 C50 C84 . . . 112.4(5) y
C62 C50 C84 . . . 103.2(4) y
O5 C51 C50 . . . 108.7(4) y
O5 C51 H51A . . . 109.9 ?
C50 C51 H51A . . . 109.9 ?
O5 C51 H51B . . . 109.9 ?
C50 C51 H51B . . . 109.9 ?
H51A C51 H51B . . . 108.3 ?
C53 C52 O5 . . . 118.9(5) y
C53 C52 C61 . . . 121.5(5) y
O5 C52 C61 . . . 119.5(5) y
C52 C53 C54 . . . 119.0(5) y
C52 C53 C64 . . . 118.8(5) y
C54 C53 C64 . . . 122.2(5) y
C55 C54 C59 . . . 118.3(5) y
C55 C54 C53 . . . 122.7(5) y
C59 C54 C53 . . . 118.8(6) y
C56 C55 C54 . . . 122.1(6) y
C56 C55 H55 . . . 119 ?
C54 C55 H55 . . . 119 ?
C55 C56 C57 . . . 119.1(6) y
C55 C56 H56 . . . 120.5 ?
C57 C56 H56 . . . 120.5 ?
C58 C57 C56 . . . 122.1(6) y
C58 C57 BR5 . . . 119.1(5) y
C56 C57 BR5 . . . 118.8(5) y
C57 C58 C59 . . . 119.9(6) y
C57 C58 H58 . . . 120 ?
C59 C58 H58 . . . 120 ?
C60 C59 C54 . . . 119.7(5) y
C60 C59 C58 . . . 121.8(5) y
C54 C59 C58 . . . 118.5(6) y
C61 C60 C59 . . . 121.0(5) y
C61 C60 H60 . . . 119.5 ?
C59 C60 H60 . . . 119.5 ?
C60 C61 C52 . . . 119.7(6) y
C60 C61 H61 . . . 120.1 ?
C52 C61 H61 . . . 120.1 ?
O6 C62 C50 . . . 115.7(5) y
O6 C62 H62A . . . 108.4 ?
C50 C62 H62A . . . 108.4 ?
O6 C62 H62B . . . 108.4 ?
C50 C62 H62B . . . 108.4 ?
H62A C62 H62B . . . 107.4 ?
O6 C63 C64 . . . 118.3(5) y
O6 C63 C72 . . . 120.6(5) y
C64 C63 C72 . . . 121.1(5) y
C63 C64 C65 . . . 118.8(5) y
C63 C64 C53 . . . 119.6(5) y
C65 C64 C53 . . . 121.6(5) y
C66 C65 C70 . . . 117.8(5) y
C66 C65 C64 . . . 122.7(5) y
C70 C65 C64 . . . 119.5(5) y
C67 C66 C65 . . . 121.7(5) y
C67 C66 H66 . . . 119.2 ?
C65 C66 H66 . . . 119.2 ?
C66 C67 C68 . . . 119.0(6) y
C66 C67 H67 . . . 120.5 ?
C68 C67 H67 . . . 120.5 ?
C69 C68 C67 . . . 122.8(6) y
C69 C68 BR6 . . . 117.8(5) y
C67 C68 BR6 . . . 119.2(5) y
C68 C69 C70 . . . 119.4(5) y
C68 C69 H69 . . . 120.3 ?
C70 C69 H69 . . . 120.3 ?
C71 C70 C69 . . . 122.1(5) y
C71 C70 C65 . . . 118.8(5) y
C69 C70 C65 . . . 119.2(5) y
C72 C71 C70 . . . 121.0(5) y
C72 C71 H71 . . . 119.5 ?
C70 C71 H71 . . . 119.5 ?
C71 C72 C63 . . . 120.8(6) y
C71 C72 H72 . . . 119.6 ?
C63 C72 H72 . . . 119.6 ?
O7 C73 C50 . . . 110.0(5) y
O7 C73 H73A . . . 109.7 ?
C50 C73 H73A . . . 109.7 ?
O7 C73 H73B . . . 109.7 ?
C50 C73 H73B . . . 109.7 ?
H73A C73 H73B . . . 108.2 ?
C75 C74 O7 . . . 119.2(5) y
C75 C74 C83 . . . 121.4(5) y
O7 C74 C83 . . . 119.3(6) y
C74 C75 C76 . . . 119.2(6) y
C74 C75 C86 . . . 119.4(5) y
C76 C75 C86 . . . 121.2(6) y
C77 C76 C81 . . . 118.2(5) y
C77 C76 C75 . . . 122.6(6) y
C81 C76 C75 . . . 119.1(6) y
C78 C77 C76 . . . 121.1(6) y
C78 C77 H77 . . . 119.5 ?
C76 C77 H77 . . . 119.5 ?
C77 C78 C79 . . . 119.9(7) y
C77 C78 H78 . . . 120.1 ?
C79 C78 H78 . . . 120.1 ?
C80 C79 C78 . . . 121.9(6) y
C80 C79 BR8 . . . 120.6(5) y
C78 C79 BR8 . . . 117.5(5) y
C79 C80 C81 . . . 119.7(6) y
C79 C80 H80 . . . 120.1 ?
C81 C80 H80 . . . 120.1 ?
C82 C81 C76 . . . 119.4(5) y
C82 C81 C80 . . . 121.4(6) y
C76 C81 C80 . . . 119.2(6) y
C83 C82 C81 . . . 120.7(6) y
C83 C82 H82 . . . 119.7 ?
C81 C82 H82 . . . 119.7 ?
C82 C83 C74 . . . 120.1(6) y
C82 C83 H83 . . . 119.9 ?
C74 C83 H83 . . . 119.9 ?
O8 C84 C50 . . . 115.3(4) y
O8 C84 H84A . . . 108.5 ?
C50 C84 H84A . . . 108.5 ?
O8 C84 H84B . . . 108.5 ?
C50 C84 H84B . . . 108.4 ?
H84A C84 H84B . . . 107.5 ?
O8 C85 C86 . . . 117.4(5) y
O8 C85 C94 . . . 121.6(5) y
C86 C85 C94 . . . 120.8(6) y
C85 C86 C87 . . . 118.9(5) y
C85 C86 C75 . . . 118.3(5) y
C87 C86 C75 . . . 122.8(5) y
C88 C87 C86 . . . 122.6(6) y
C88 C87 C92 . . . 117.0(6) y
C86 C87 C92 . . . 120.3(5) y
C89 C88 C87 . . . 122.0(6) y
C89 C88 H88 . . . 119 ?
C87 C88 H88 . . . 119 ?
C88 C89 C90 . . . 119.4(6) y
C88 C89 H89 . . . 120.3 ?
C90 C89 H89 . . . 120.3 ?
C91 C90 C89 . . . 121.5(6) y
C91 C90 BR7 . . . 120.4(5) y
C89 C90 BR7 . . . 118.0(5) y
C90 C91 C92 . . . 120.4(6) y
C90 C91 H91 . . . 119.8 ?
C92 C91 H91 . . . 119.8 ?
C91 C92 C93 . . . 122.3(6) y
C91 C92 C87 . . . 119.6(6) y
C93 C92 C87 . . . 118.1(6) y
C94 C93 C92 . . . 121.2(6) y
C94 C93 H93 . . . 119.4 ?
C92 C93 H93 . . . 119.4 ?
C93 C94 C85 . . . 120.5(6) y
C93 C94 H94 . . . 119.8 ?
C85 C94 H94 . . . 119.8 ?
C14 O1 C13 . . . 116.3(4) y
C3 O2 C2 . . . 119.4(5) y
C25 O3 C24 . . . 113.7(4) y
C36 O4 C35 . . . 119.1(5) y
C52 O5 C51 . . . 117.4(4) y
C63 O6 C62 . . . 117.1(4) y
C74 O7 C73 . . . 116.3(4) y
C85 O8 C84 . . . 117.7(4) y
C101 C100 H10A . . . 109.5 ?
C101 C100 H10B . . . 109.5 ?
H10A C100 H10B . . . 109.5 ?
C101 C100 H10C . . . 109.5 ?
H10A C100 H10C . . . 109.5 ?
H10B C100 H10C . . . 109.5 ?
C100 C101 C102 . . . 108.0(12) y
C100 C101 H10D . . . 110.1 ?
C102 C101 H10D . . . 110.1 ?
C100 C101 H10E . . . 110.1 ?
C102 C101 H10E . . . 110.1 ?
H10D C101 H10E . . . 108.4 ?
C102 C102 C101 2_667 . . 104.50(17) y
C102 C102 H10F 2_667 . . 110.9 ?
C101 C102 H10F . . . 110.8 ?
C102 C102 H10G 2_667 . . 110.9 ?
C101 C102 H10G . . . 110.8 ?
H10F C102 H10G . . . 108.9 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Br1 C19 . . 1.927(7) y
Br2 C8 . . 1.914(6) y
Br3 C30 . . 1.913(6) y
Br4 C41 . . 1.923(7) y
Br5 C57 . . 1.916(6) y
Br6 C68 . . 1.921(6) y
Br7 C90 . . 1.910(7) y
Br8 C79 . . 1.909(6) y
C1 C24 . . 1.526(8) y
C1 C2 . . 1.536(7) y
C1 C35 . . 1.544(8) y
C1 C13 . . 1.548(8) y
C2 O2 . . 1.432(7) y
C2 H2a . . 0.99 ?
C2 H2b . . 0.99 ?
C3 C4 . . 1.364(8) y
C3 O2 . . 1.380(7) y
C3 C12 . . 1.420(9) y
C4 C5 . . 1.435(8) y
C4 C15 . . 1.502(8) y
C5 C6 . . 1.397(8) y
C5 C10 . . 1.424(9) y
C6 C7 . . 1.374(8) y
C6 H6 . . 0.95 ?
C7 C8 . . 1.384(9) y
C7 H7 . . 0.95 ?
C8 C9 . . 1.349(9) y
C9 C10 . . 1.418(8) y
C9 H9 . . 0.95 ?
C10 C11 . . 1.405(9) y
C11 C12 . . 1.361(8) y
C11 H11 . . 0.95 ?
C12 H12 . . 0.95 ?
C13 O1 . . 1.437(6) y
C13 H13a . . 0.99 ?
C13 H13b . . 0.99 ?
C14 O1 . . 1.381(7) y
C14 C23 . . 1.396(8) y
C14 C15 . . 1.399(8) y
C15 C16 . . 1.436(8) y
C16 C21 . . 1.413(9) y
C16 C17 . . 1.426(8) y
C17 C18 . . 1.355(9) y
C17 H17 . . 0.95 ?
C18 C19 . . 1.378(10) y
C18 H18 . . 0.95 ?
C19 C20 . . 1.361(9) y
C20 C21 . . 1.423(8) y
C20 H20 . . 0.95 ?
C21 C22 . . 1.416(8) y
C22 C23 . . 1.367(8) y
C22 H22 . . 0.95 ?
C23 H23 . . 0.95 ?
C24 O3 . . 1.449(6) y
C24 H24a . . 0.99 ?
C24 H24b . . 0.99 ?
C25 C34 . . 1.378(8) y
C25 O3 . . 1.382(7) y
C25 C26 . . 1.425(8) y
C26 C27 . . 1.368(8) y
C26 H26 . . 0.95 ?
C27 C28 . . 1.400(8) y
C27 H27 . . 0.95 ?
C28 C29 . . 1.418(8) y
C28 C33 . . 1.436(8) y
C29 C30 . . 1.357(8) y
C29 H29 . . 0.95 ?
C30 C31 . . 1.384(8) y
C31 C32 . . 1.359(8) y
C31 H31 . . 0.95 ?
C32 C33 . . 1.417(8) y
C32 H32 . . 0.95 ?
C33 C34 . . 1.430(8) y
C34 C37 . . 1.490(8) y
C35 O4 . . 1.438(7) y
C35 H35a . . 0.99 ?
C35 H35b . . 0.99 ?
C36 C37 . . 1.363(8) y
C36 O4 . . 1.386(7) y
C36 C45 . . 1.412(8) y
C37 C38 . . 1.430(8) y
C38 C43 . . 1.411(8) y
C38 C39 . . 1.411(8) y
C39 C40 . . 1.372(8) y
C39 H39 . . 0.95 ?
C40 C41 . . 1.390(9) y
C40 H40 . . 0.95 ?
C41 C42 . . 1.343(9) y
C42 C43 . . 1.427(8) y
C42 H42 . . 0.95 ?
C43 C44 . . 1.405(8) y
C44 C45 . . 1.360(8) y
C44 H44 . . 0.95 ?
C45 H45 . . 0.95 ?
C50 C73 . . 1.535(7) y
C50 C51 . . 1.535(8) y
C50 C62 . . 1.535(8) y
C50 C84 . . 1.551(8) y
C51 O5 . . 1.443(7) y
C51 H51a . . 0.99 ?
C51 H51b . . 0.99 ?
C52 C53 . . 1.372(8) y
C52 O5 . . 1.381(6) y
C52 C61 . . 1.412(8) y
C53 C54 . . 1.427(8) y
C53 C64 . . 1.501(8) y
C54 C55 . . 1.409(8) y
C54 C59 . . 1.422(8) y
C55 C56 . . 1.368(8) y
C55 H55 . . 0.95 ?
C56 C57 . . 1.389(8) y
C56 H56 . . 0.95 ?
C57 C58 . . 1.358(9) y
C58 C59 . . 1.435(8) y
C58 H58 . . 0.95 ?
C59 C60 . . 1.396(8) y
C60 C61 . . 1.358(8) y
C60 H60 . . 0.95 ?
C61 H61 . . 0.95 ?
C62 O6 . . 1.425(6) y
C62 H62a . . 0.99 ?
C62 H62b . . 0.99 ?
C63 O6 . . 1.369(6) y
C63 C64 . . 1.377(8) y
C63 C72 . . 1.406(7) y
C64 C65 . . 1.432(8) y
C65 C66 . . 1.425(8) y
C65 C70 . . 1.429(8) y
C66 C67 . . 1.355(8) y
C66 H66 . . 0.95 ?
C67 C68 . . 1.398(8) y
C67 H67 . . 0.95 ?
C68 C69 . . 1.347(8) y
C69 C70 . . 1.422(8) y
C69 H69 . . 0.95 ?
C70 C71 . . 1.409(8) y
C71 C72 . . 1.355(8) y
C71 H71 . . 0.95 ?
C72 H72 . . 0.95 ?
C73 O7 . . 1.445(6) y
C73 H73a . . 0.99 ?
C73 H73b . . 0.99 ?
C74 C75 . . 1.368(8) y
C74 O7 . . 1.377(6) y
C74 C83 . . 1.418(8) y
C75 C76 . . 1.430(8) y
C75 C86 . . 1.499(8) y
C76 C77 . . 1.421(9) y
C76 C81 . . 1.422(8) y
C77 C78 . . 1.362(8) y
C77 H77 . . 0.95 ?
C78 C79 . . 1.399(9) y
C78 H78 . . 0.95 ?
C79 C80 . . 1.350(9) y
C80 C81 . . 1.427(8) y
C80 H80 . . 0.95 ?
C81 C82 . . 1.411(9) y
C82 C83 . . 1.359(8) y
C82 H82 . . 0.95 ?
C83 H83 . . 0.95 ?
C84 O8 . . 1.430(6) y
C84 H84a . . 0.99 ?
C84 H84b . . 0.99 ?
C85 O8 . . 1.367(7) y
C85 C86 . . 1.396(8) y
C85 C94 . . 1.399(8) y
C86 C87 . . 1.419(8) y
C87 C88 . . 1.418(8) y
C87 C92 . . 1.421(8) y
C88 C89 . . 1.351(9) y
C88 H88 . . 0.95 ?
C89 C90 . . 1.393(9) y
C89 H89 . . 0.95 ?
C90 C91 . . 1.345(9) y
C91 C92 . . 1.403(8) y
C91 H91 . . 0.95 ?
C92 C93 . . 1.421(8) y
C93 C94 . . 1.365(8) y
C93 H93 . . 0.95 ?
C94 H94 . . 0.95 ?
C100 C101 . . 1.442(14) y
C100 H10a . . 0.98 ?
C100 H10b . . 0.98 ?
C100 H10c . . 0.98 ?
C101 C102 . . 1.67(2) y
C101 H10d . . 0.99 ?
C101 H10e . . 0.99 ?
C102 C102 . 2_667 1.34(3) y
C102 H10f . . 0.99 ?
C102 H10g . . 0.99 ?
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
Br1 C89 3.712(7) . 1_445 no
Br2 C14 3.513(6) . 2_555 no
Br2 C15 3.747(6) . 2_555 no
Br2 C84 3.737(6) . 2_555 no
Br2 O1 3.099(4) . 2_555 no
Br2 C4 3.599(6) . 2_555 no
Br2 C5 3.451(6) . 2_555 no
Br2 C6 3.486(6) . 2_555 no
Br3 C45 3.713(6) . 2_566 no
Br3 Br6 3.3983(11) . 2_666 no
Br3 C22 3.707(6) . 1_565 no
Br4 C31 3.325(6) . 2_666 no
Br4 C40 3.467(6) . 2_666 no
Br4 C39 3.652(6) . 2_666 no
Br4 C32 3.605(6) . 2_666 no
Br5 C76 3.648(6) . 1_545 no
Br5 C77 3.723(6) . 1_545 no
Br5 O8 3.202(3) . 1_545 no
Br6 Br6 3.7498(10) . 2_756 no
Br6 C13 3.535(6) . 2_656 no
Br6 Br3 3.3983(11) . 2_666 no
Br6 C45 3.571(6) . 2_656 no
Br7 C61 3.745(6) . 2_655 no
Br7 C60 3.475(6) . 2_655 no
Br7 C21 3.400(7) . 2_655 no
Br7 C22 3.663(6) . 2_655 no
Br7 C16 3.639(6) . 2_655 no
Br7 C6 3.681(6) . 2_655 no
Br8 C16 3.563(6) . 1_665 no
Br8 C66 3.657(6) . 1_565 no
Br8 C21 3.662(7) . 1_665 no
Br1 H27 3.0700 . 1_545 no
Br1 H10B 3.1900 . 2_656 no
Br1 H89 3.0200 . 1_445 no
Br2 H94 3.1300 . 2_555 no
Br2 H51A 3.1300 . 2_555 no
Br2 H84A 2.8000 . 2_555 no
Br3 H45 2.9900 . 2_566 no
Br3 H69 3.1000 . 2_666 no
Br4 H31 3.0000 . 2_666 no
Br4 H83 3.2400 . . no
Br4 H56 2.9800 . 2_656 no
Br6 H13A 3.0800 . 2_656 no
Br6 H13B 3.0500 . 2_656 no
Br7 H60 3.1800 . 2_655 no
Br7 H6 2.8400 . 2_655 no
Br8 H66 2.8400 . 1_565 no
O1 C3 2.919(7) . . no
O1 O2 2.755(5) . . no
O1 O3 3.030(6) . . no
O1 Br2 3.099(4) . 2_555 no
O2 C52 3.374(7) . 1_455 no
O2 C14 2.951(7) . . no
O2 O1 2.755(5) . . no
O3 C36 2.983(8) . . no
O3 O1 3.030(6) . . no
O3 O4 2.767(5) . . no
O4 O3 2.767(5) . . no
O4 C25 2.978(7) . . no
O5 O6 2.855(5) . . no
O5 C2 3.070(7) . 1_655 no
O5 C12 3.245(7) . 1_655 no
O5 C63 2.996(7) . . no
O5 O7 2.903(5) . . no
O6 C23 3.402(7) . . no
O6 O5 2.855(5) . . no
O6 C52 2.994(7) . . no
O7 O5 2.903(5) . . no
O7 O8 2.785(5) . . no
O7 C85 2.970(7) . . no
O8 C74 2.894(7) . . no
O8 O7 2.785(5) . . no
O8 Br5 3.202(3) . 1_565 no
O1 H62B 2.7400 . . no
O1 H24A 2.5300 . . no
O2 H13B 2.7000 . . no
O3 H62B 2.6900 . . no
O3 H13A 2.6200 . . no
O3 H84B 2.8000 . . no
O4 H24B 2.6700 . . no
O5 H12 2.5500 . 1_655 no
O5 H2B 2.4900 . 1_655 no
O5 H73B 2.5100 . . no
O6 H51A 2.7000 . . no
O6 H23 2.5500 . . no
O7 H2B 2.5100 . 1_655 no
O7 H12 2.8800 . 1_655 no
O7 H51B 2.6800 . . no
O8 H73A 2.7500 . . no
C2 O5 3.070(7) . 1_455 no
C2 C52 3.595(8) . 1_455 no
C3 C13 3.496(9) . . no
C3 C24 3.387(9) . . no
C3 O1 2.919(7) . . no
C4 Br2 3.599(6) . 2_555 no
C5 C17 3.308(9) . . no
C5 Br2 3.451(6) . 2_555 no
C6 C17 3.168(9) . . no
C6 Br7 3.681(6) . 2_655 no
C6 Br2 3.486(6) . 2_555 no
C6 C16 3.230(9) . . no
C6 C8 3.568(10) . 2_555 no
C7 C9 3.561(9) . 2_555 no
C7 C8 3.450(10) . 2_555 no
C8 C7 3.450(10) . 2_555 no
C8 C6 3.568(10) . 2_555 no
C9 C7 3.561(9) . 2_555 no
C12 O5 3.245(7) . 1_455 no
C12 C24 3.554(9) . . no
C13 Br6 3.535(6) . 2_656 no
C13 C3 3.496(9) . . no
C14 Br2 3.513(6) . 2_555 no
C14 O2 2.951(7) . . no
C15 Br2 3.747(6) . 2_555 no
C16 C6 3.230(9) . . no
C16 Br7 3.639(6) . 2_655 no
C16 Br8 3.563(6) . 1_445 no
C17 C6 3.168(9) . . no
C17 C5 3.308(9) . . no
C21 Br8 3.662(7) . 1_445 no
C21 Br7 3.400(7) . 2_655 no
C22 Br7 3.663(6) . 2_655 no
C22 Br3 3.707(6) . 1_545 no
C23 O6 3.402(7) . . no
C24 C12 3.554(9) . . no
C24 C36 3.561(9) . . no
C24 C3 3.387(9) . . no
C25 O4 2.978(7) . . no
C28 C80 3.513(8) . 1_455 no
C29 C80 3.347(8) . 1_455 no
C31 Br4 3.325(6) . 2_666 no
C31 C45 3.390(9) . 2_566 no
C32 C39 3.229(9) . . no
C32 Br4 3.605(6) . 2_666 no
C32 C38 3.210(9) . . no
C33 C39 3.230(8) . . no
C36 C24 3.561(9) . . no
C36 O3 2.983(8) . . no
C38 C32 3.210(9) . . no
C39 Br4 3.652(6) . 2_666 no
C39 C33 3.230(8) . . no
C39 C32 3.229(9) . . no
C40 C73 3.592(9) . . no
C40 Br4 3.467(6) . 2_666 no
C42 C72 3.424(9) . . no
C42 C71 3.546(9) . . no
C45 Br3 3.713(6) . 2_566 no
C45 Br6 3.571(6) . 2_656 no
C45 C31 3.390(9) . 2_566 no
C51 C85 3.426(9) . . no
C51 C63 3.494(9) . . no
C52 O2 3.374(7) . 1_655 no
C52 C2 3.595(8) . 1_655 no
C52 O6 2.994(7) . . no
C54 C66 3.346(9) . . no
C55 C65 3.377(9) . . no
C55 C66 3.407(9) . . no
C58 C78 3.433(8) . 1_545 no
C60 Br7 3.475(6) . 2_655 no
C61 Br7 3.745(6) . 2_655 no
C63 C73 3.259(9) . . no
C63 O5 2.996(7) . . no
C63 C51 3.494(9) . . no
C65 C55 3.377(9) . . no
C66 C54 3.346(9) . . no
C66 C55 3.407(9) . . no
C66 Br8 3.657(6) . 1_545 no
C68 C72 3.499(9) . 2_656 no
C69 C71 3.499(9) . 2_656 no
C69 C72 3.515(9) . 2_656 no
C70 C70 3.474(9) . 2_656 no
C70 C71 3.509(9) . 2_656 no
C71 C42 3.546(9) . . no
C71 C69 3.499(9) . 2_656 no
C71 C70 3.509(9) . 2_656 no
C72 C42 3.424(9) . . no
C72 C69 3.515(9) . 2_656 no
C72 C73 3.498(9) . . no
C72 C68 3.499(9) . 2_656 no
C73 C72 3.498(9) . . no
C73 C85 3.525(9) . . no
C73 C63 3.259(9) . . no
C73 C40 3.592(9) . . no
C74 O8 2.894(7) . . no
C76 Br5 3.648(6) . 1_565 no
C76 C88 3.328(9) . . no
C77 C87 3.265(9) . . no
C77 Br5 3.723(6) . 1_565 no
C77 C88 3.225(9) . . no
C78 C58 3.433(8) . 1_565 no
C80 C28 3.513(8) . 1_655 no
C80 C29 3.347(8) . 1_655 no
C84 Br2 3.737(6) . 2_555 no
C85 O7 2.970(7) . . no
C85 C73 3.525(9) . . no
C85 C51 3.426(9) . . no
C87 C77 3.265(9) . . no
C88 C77 3.225(9) . . no
C88 C76 3.328(9) . . no
C89 Br1 3.712(7) . 1_665 no
C2 H12 2.7500 . . no
C3 H24A 2.7300 . . no
C4 H17 2.6800 . . no
C5 H17 2.8000 . . no
C6 H17 2.8700 . . no
C8 H94 2.9200 . 2_555 no
C9 H93 3.0800 . 2_555 no
C12 H2B 2.5700 . . no
C12 H61 3.0700 . 1_455 no
C12 H24A 2.8400 . . no
C13 H23 2.9000 . . no
C13 H62B 2.9200 . . no
C15 H6 2.6400 . . no
C16 H6 2.6000 . . no
C17 H6 2.6900 . . no
C20 H29 3.0000 . 1_545 no
C23 H13B 2.8100 . . no
C24 H26 2.9000 . . no
C25 H84B 2.8300 . . no
C26 H24B 2.7900 . . no
C29 H80 3.0900 . 1_455 no
C32 H39 2.9000 . . no
C33 H39 2.6800 . . no
C34 H39 2.6200 . . no
C35 H45 2.8100 . . no
C37 H32 2.6300 . . no
C38 H32 2.6900 . . no
C38 H62A 2.9300 . . no
C39 H73A 2.9100 . . no
C39 H32 2.9700 . . no
C40 H73A 2.6300 . . no
C42 H71 3.0100 . . no
C42 H72 2.7700 . . no
C43 H72 2.7200 . . no
C44 H72 2.9700 . . no
C45 H35B 2.5800 . . no
C45 H31 2.8800 . 2_566 no
C51 H61 3.0000 . . no
C51 H12 2.9600 . 1_655 no
C53 H66 2.6500 . . no
C54 H66 2.7900 . . no
C55 H66 3.0500 . . no
C61 H51A 2.8700 . . no
C62 H13A 2.9000 . . no
C62 H72 2.7600 . . no
C63 H73B 2.5800 . . no
C64 H55 2.6500 . . no
C64 H73B 3.0600 . . no
C65 H55 2.8400 . . no
C65 H2A 2.8800 . 1_655 no
C66 H55 3.0700 . . no
C66 H2A 2.7600 . 1_655 no
C67 H44 2.9300 . 2_656 no
C72 H62A 2.5500 . . no
C72 H73B 2.7900 . . no
C73 H83 2.8700 . . no
C74 H24B 2.9200 . 1_655 no
C75 H88 2.6600 . . no
C76 H88 2.8000 . . no
C77 H88 2.9100 . . no
C83 H40 2.9800 . . no
C83 H24B 3.0100 . 1_655 no
C83 H73A 2.7100 . . no
C84 H94 2.7700 . . no
C85 H51B 2.7600 . . no
C86 H77 2.6400 . . no
C87 H77 2.6800 . . no
C88 H77 2.8000 . . no
C91 H11 3.1000 . 1_655 no
C92 H11 2.9500 . 1_655 no
C94 H84A 2.5500 . . no
C94 H51B 2.9500 . . no
C100 H10F 2.4900 . 2_667 no
C101 H18 3.0800 . 1_666 no
C102 H10C 3.0100 . 2_667 no
C102 H10A 2.6900 . 2_667 no
H2A C66 2.7600 . 1_455 no
H2A C65 2.8800 . 1_455 no
H2A H35A 2.0600 . . no
H2B O7 2.5100 . 1_455 no
H2B H24B 2.4700 . . no
H2B C12 2.5700 . . no
H2B O5 2.4900 . 1_455 no
H2B H35A 2.4800 . . no
H2B H12 2.0800 . . no
H6 C17 2.6900 . . no
H6 C16 2.6000 . . no
H6 Br7 2.8400 . 2_655 no
H6 C15 2.6400 . . no
H9 H11 2.4700 . . no
H10A H77 2.5900 . 2_666 no
H10A C102 2.6900 . 2_667 no
H10A H10F 2.0800 . 2_667 no
H10B Br1 3.1900 . 2_656 no
H10C H10G 2.3200 . . no
H10C H10F 2.5700 . 2_667 no
H10C C102 3.0100 . 2_667 no
H10D H18 2.5300 . 1_666 no
H10E H58 2.3600 . 2_656 no
H10E H10G 2.3100 . 2_667 no
H10F C100 2.4900 . 2_667 no
H10F H77 2.5900 . 1_556 no
H10F H10A 2.0800 . 2_667 no
H10F H10C 2.5700 . 2_667 no
H10G H10C 2.3200 . . no
H10G H10E 2.3100 . 2_667 no
H11 C92 2.9500 . 1_455 no
H11 H9 2.4700 . . no
H11 C91 3.1000 . 1_455 no
H12 C2 2.7500 . . no
H12 O7 2.8800 . 1_455 no
H12 O5 2.5500 . 1_455 no
H12 C51 2.9600 . 1_455 no
H12 H2B 2.0800 . . no
H12 H51B 2.4600 . 1_455 no
H13A O3 2.6200 . . no
H13A C62 2.9000 . . no
H13A H35B 2.4800 . . no
H13A H62B 2.2800 . . no
H13A Br6 3.0800 . 2_656 no
H13B C23 2.8100 . . no
H13B O2 2.7000 . . no
H13B H35B 2.5000 . . no
H13B Br6 3.0500 . 2_656 no
H17 C6 2.8700 . . no
H17 C5 2.8000 . . no
H17 C4 2.6800 . . no
H18 H10D 2.5300 . 1_444 no
H18 C101 3.0800 . 1_444 no
H20 H22 2.4900 . . no
H22 H20 2.4900 . . no
H23 O6 2.5500 . . no
H23 C13 2.9000 . . no
H24A C3 2.7300 . . no
H24A C12 2.8400 . . no
H24A O1 2.5300 . . no
H24B C83 3.0100 . 1_455 no
H24B C74 2.9200 . 1_455 no
H24B O4 2.6700 . . no
H24B H2B 2.4700 . . no
H24B C26 2.7900 . . no
H26 C24 2.9000 . . no
H26 H88 2.5300 . 1_455 no
H27 Br1 3.0700 . 1_565 no
H27 H29 2.4900 . . no
H29 C20 3.0000 . 1_565 no
H29 H27 2.4900 . . no
H31 C45 2.8800 . 2_566 no
H31 Br4 3.0000 . 2_666 no
H32 C37 2.6300 . . no
H32 C38 2.6900 . . no
H32 C39 2.9700 . . no
H35A H2A 2.0600 . . no
H35A H2B 2.4800 . . no
H35B C45 2.5800 . . no
H35B H13B 2.5000 . . no
H35B H13A 2.4800 . . no
H35B H45 2.1900 . . no
H39 C32 2.9000 . . no
H39 C34 2.6200 . . no
H39 C33 2.6800 . . no
H40 C83 2.9800 . . no
H42 H44 2.4900 . . no
H44 H42 2.4900 . . no
H44 H67 2.4100 . 2_656 no
H44 C67 2.9300 . 2_656 no
H45 Br3 2.9900 . 2_566 no
H45 C35 2.8100 . . no
H45 H35B 2.1900 . . no
H51A C61 2.8700 . . no
H51A Br2 3.1300 . 2_555 no
H51A O6 2.7000 . . no
H51B O7 2.6800 . . no
H51B C85 2.7600 . . no
H51B C94 2.9500 . . no
H51B H12 2.4600 . 1_655 no
H51B H84A 2.5700 . . no
H55 C65 2.8400 . . no
H55 C66 3.0700 . . no
H55 H69 2.4400 . 2_656 no
H55 C64 2.6500 . . no
H55 H71 2.5200 . 2_656 no
H56 Br4 2.9800 . 2_656 no
H58 H10E 2.3600 . 2_656 no
H58 H60 2.5000 . . no
H60 H58 2.5000 . . no
H60 Br7 3.1800 . 2_655 no
H61 C51 3.0000 . . no
H61 H91 2.5000 . 2_655 no
H61 C12 3.0700 . 1_655 no
H62A C72 2.5500 . . no
H62A H72 2.1100 . . no
H62A C38 2.9300 . . no
H62A H84B 2.3900 . . no
H62A H73A 2.5300 . . no
H62B O3 2.6900 . . no
H62B O1 2.7400 . . no
H62B H84B 2.2400 . . no
H62B H84A 2.4600 . . no
H62B C13 2.9200 . . no
H62B H13A 2.2800 . . no
H66 Br8 2.8400 . 1_545 no
H66 C53 2.6500 . . no
H66 C54 2.7900 . . no
H66 C55 3.0500 . . no
H67 H44 2.4100 . 2_656 no
H69 H55 2.4400 . 2_656 no
H69 H71 2.5100 . . no
H69 Br3 3.1000 . 2_666 no
H71 C42 3.0100 . . no
H71 H69 2.5100 . . no
H71 H55 2.5200 . 2_656 no
H72 H62A 2.1100 . . no
H72 C62 2.7600 . . no
H72 C42 2.7700 . . no
H72 C43 2.7200 . . no
H72 C44 2.9700 . . no
H73A C40 2.6300 . . no
H73A C83 2.7100 . . no
H73A H62A 2.5300 . . no
H73A C39 2.9100 . . no
H73A O8 2.7500 . . no
H73A H83 2.5900 . . no
H73B O5 2.5100 . . no
H73B C63 2.5800 . . no
H73B C72 2.7900 . . no
H73B C64 3.0600 . . no
H77 C87 2.6800 . . no
H77 C86 2.6400 . . no
H77 H10A 2.5900 . 2_666 no
H77 C88 2.8000 . . no
H77 H10F 2.5900 . 1_554 no
H80 H82 2.5000 . . no
H80 C29 3.0900 . 1_655 no
H82 H80 2.5000 . . no
H83 Br4 3.2400 . . no
H83 C73 2.8700 . . no
H83 H73A 2.5900 . . no
H84A Br2 2.8000 . 2_555 no
H84A H51B 2.5700 . . no
H84A H94 2.1100 . . no
H84A C94 2.5500 . . no
H84A H62B 2.4600 . . no
H84B O3 2.8000 . . no
H84B H62B 2.2400 . . no
H84B C25 2.8300 . . no
H84B H62A 2.3900 . . no
H88 C77 2.9100 . . no
H88 H26 2.5300 . 1_655 no
H88 C76 2.8000 . . no
H88 C75 2.6600 . . no
H89 Br1 3.0200 . 1_665 no
H91 H93 2.5000 . . no
H91 H61 2.5000 . 2_655 no
H93 H91 2.5000 . . no
H93 C9 3.0800 . 2_555 no
H94 Br2 3.1300 . 2_555 no
H94 C8 2.9200 . 2_555 no
H94 C84 2.7700 . . no
H94 H84A 2.1100 . . no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C2 H2B O5 0.9900 2.4900 3.070(7) 117.00 1_455 yes
C2 H2B O7 0.9900 2.5100 3.460(7) 160.00 1_455 yes
C6 H6 Br7 0.9500 2.8400 3.681(6) 148.00 2_655 yes
C12 H12 O5 0.9500 2.5500 3.245(7) 130.00 1_455 yes
C23 H23 O6 0.9500 2.5500 3.402(7) 149.00 . yes
C66 H66 Br8 0.9500 2.8400 3.657(6) 144.00 1_545 yes
C84 H84A Br2 0.9900 2.8000 3.737(6) 159.00 2_555 yes
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
C13 O1 C14 C15 118.2(6) . . . . no
C13 O1 C14 C23 -65.8(7) . . . . no
C14 O1 C13 C1 -129.3(5) . . . . no
C3 O2 C2 C1 -79.3(6) . . . . no
C2 O2 C3 C4 139.4(6) . . . . no
C2 O2 C3 C12 -43.3(7) . . . . no
C24 O3 C25 C26 -64.8(7) . . . . no
C25 O3 C24 C1 -132.2(5) . . . . no
C24 O3 C25 C34 118.8(6) . . . . no
C35 O4 C36 C37 132.7(6) . . . . no
C36 O4 C35 C1 -91.7(6) . . . . no
C35 O4 C36 C45 -53.5(8) . . . . no
C51 O5 C52 C53 -115.8(6) . . . . no
C52 O5 C51 C50 126.1(5) . . . . no
C51 O5 C52 C61 68.5(7) . . . . no
C63 O6 C62 C50 75.4(7) . . . . no
C62 O6 C63 C64 -131.0(6) . . . . no
C62 O6 C63 C72 50.5(7) . . . . no
C74 O7 C73 C50 124.2(5) . . . . no
C73 O7 C74 C75 -122.0(6) . . . . no
C73 O7 C74 C83 60.7(7) . . . . no
C85 O8 C84 C50 80.7(6) . . . . no
C84 O8 C85 C94 49.6(8) . . . . no
C84 O8 C85 C86 -134.9(6) . . . . no
C2 C1 C24 O3 -171.7(5) . . . . no
C24 C1 C13 O1 -45.2(6) . . . . no
C35 C1 C13 O1 -169.5(5) . . . . no
C2 C1 C13 O1 76.9(6) . . . . no
C24 C1 C35 O4 -23.1(7) . . . . no
C13 C1 C24 O3 -50.7(6) . . . . no
C13 C1 C35 O4 100.2(6) . . . . no
C35 C1 C2 O2 -153.2(5) . . . . no
C24 C1 C2 O2 86.6(6) . . . . no
C2 C1 C35 O4 -142.8(5) . . . . no
C35 C1 C24 O3 73.0(6) . . . . no
C13 C1 C2 O2 -35.0(7) . . . . no
C4 C3 C12 C11 0.6(9) . . . . no
O2 C3 C12 C11 -176.7(6) . . . . no
O2 C3 C4 C15 -8.6(9) . . . . no
C12 C3 C4 C15 174.1(6) . . . . no
C12 C3 C4 C5 -0.7(9) . . . . no
O2 C3 C4 C5 176.7(5) . . . . no
C3 C4 C15 C14 -56.4(8) . . . . no
C5 C4 C15 C14 118.3(7) . . . . no
C3 C4 C15 C16 125.3(7) . . . . no
C5 C4 C15 C16 -60.0(8) . . . . no
C3 C4 C5 C10 1.2(9) . . . . no
C15 C4 C5 C6 2.6(9) . . . . no
C15 C4 C5 C10 -173.5(6) . . . . no
C3 C4 C5 C6 177.2(6) . . . . no
C10 C5 C6 C7 0.0(9) . . . . no
C6 C5 C10 C11 -177.8(6) . . . . no
C6 C5 C10 C9 0.5(9) . . . . no
C4 C5 C10 C11 -1.6(9) . . . . no
C4 C5 C6 C7 -176.1(6) . . . . no
C4 C5 C10 C9 176.8(6) . . . . no
C5 C6 C7 C8 0.0(10) . . . . no
C6 C7 C8 Br2 177.5(5) . . . . no
C6 C7 C8 C9 -0.6(11) . . . . no
Br2 C8 C9 C10 -176.9(5) . . . . no
C7 C8 C9 C10 1.1(10) . . . . no
C8 C9 C10 C5 -1.1(9) . . . . no
C8 C9 C10 C11 177.2(6) . . . . no
C5 C10 C11 C12 1.4(9) . . . . no
C9 C10 C11 C12 -176.9(6) . . . . no
C10 C11 C12 C3 -0.9(9) . . . . no
C23 C14 C15 C4 -174.5(6) . . . . no
C23 C14 C15 C16 4.0(9) . . . . no
O1 C14 C15 C16 179.9(5) . . . . no
O1 C14 C23 C22 -177.1(5) . . . . no
O1 C14 C15 C4 1.4(9) . . . . no
C15 C14 C23 C22 -1.2(10) . . . . no
C4 C15 C16 C17 -7.6(9) . . . . no
C14 C15 C16 C21 -4.5(9) . . . . no
C14 C15 C16 C17 174.0(6) . . . . no
C4 C15 C16 C21 173.9(6) . . . . no
C15 C16 C21 C22 2.4(9) . . . . no
C17 C16 C21 C22 -176.3(6) . . . . no
C17 C16 C21 C20 3.3(9) . . . . no
C15 C16 C21 C20 -178.1(6) . . . . no
C15 C16 C17 C18 178.8(6) . . . . no
C21 C16 C17 C18 -2.6(10) . . . . no
C16 C17 C18 C19 -0.3(11) . . . . no
C17 C18 C19 Br1 -177.7(5) . . . . no
C17 C18 C19 C20 2.7(11) . . . . no
Br1 C19 C20 C21 178.5(5) . . . . no
C18 C19 C20 C21 -1.9(11) . . . . no
C19 C20 C21 C16 -1.2(10) . . . . no
C19 C20 C21 C22 178.4(6) . . . . no
C20 C21 C22 C23 -179.0(6) . . . . no
C16 C21 C22 C23 0.6(9) . . . . no
C21 C22 C23 C14 -1.2(9) . . . . no
O3 C25 C34 C33 -179.1(5) . . . . no
O3 C25 C26 C27 -177.9(5) . . . . no
O3 C25 C34 C37 0.0(8) . . . . no
C26 C25 C34 C33 4.5(9) . . . . no
C26 C25 C34 C37 -176.4(5) . . . . no
C34 C25 C26 C27 -1.5(9) . . . . no
C25 C26 C27 C28 -1.4(9) . . . . no
C26 C27 C28 C33 1.2(9) . . . . no
C26 C27 C28 C29 -180.0(6) . . . . no
C33 C28 C29 C30 -2.6(9) . . . . no
C29 C28 C33 C32 5.1(8) . . . . no
C27 C28 C29 C30 178.6(6) . . . . no
C29 C28 C33 C34 -177.0(5) . . . . no
C27 C28 C33 C34 1.8(8) . . . . no
C27 C28 C33 C32 -176.0(5) . . . . no
C28 C29 C30 C31 -0.9(9) . . . . no
C28 C29 C30 Br3 179.9(4) . . . . no
C29 C30 C31 C32 1.7(9) . . . . no
Br3 C30 C31 C32 -179.1(4) . . . . no
C30 C31 C32 C33 1.2(9) . . . . no
C31 C32 C33 C28 -4.6(9) . . . . no
C31 C32 C33 C34 177.7(6) . . . . no
C28 C33 C34 C25 -4.6(8) . . . . no
C28 C33 C34 C37 176.3(5) . . . . no
C32 C33 C34 C25 173.1(6) . . . . no
C32 C33 C34 C37 -6.0(9) . . . . no
C25 C34 C37 C38 121.5(7) . . . . no
C25 C34 C37 C36 -59.0(8) . . . . no
C33 C34 C37 C38 -59.4(8) . . . . no
C33 C34 C37 C36 120.1(7) . . . . no
O4 C36 C37 C34 -0.5(9) . . . . no
C45 C36 C37 C34 -174.1(6) . . . . no
C45 C36 C37 C38 5.4(9) . . . . no
O4 C36 C37 C38 179.0(5) . . . . no
C37 C36 C45 C44 -1.8(10) . . . . no
O4 C36 C45 C44 -175.3(6) . . . . no
C34 C37 C38 C39 -9.3(10) . . . . no
C34 C37 C38 C43 174.7(6) . . . . no
C36 C37 C38 C43 -4.8(9) . . . . no
C36 C37 C38 C39 171.2(6) . . . . no
C39 C38 C43 C42 0.4(9) . . . . no
C39 C38 C43 C44 -175.5(6) . . . . no
C37 C38 C43 C44 0.7(9) . . . . no
C37 C38 C39 C40 -173.7(6) . . . . no
C43 C38 C39 C40 2.4(9) . . . . no
C37 C38 C43 C42 176.6(6) . . . . no
C38 C39 C40 C41 -2.1(10) . . . . no
C39 C40 C41 Br4 174.0(5) . . . . no
C39 C40 C41 C42 -1.3(10) . . . . no
Br4 C41 C42 C43 -171.2(5) . . . . no
C40 C41 C42 C43 4.1(10) . . . . no
C41 C42 C43 C44 172.2(6) . . . . no
C41 C42 C43 C38 -3.6(10) . . . . no
C38 C43 C44 C45 3.0(10) . . . . no
C42 C43 C44 C45 -172.8(6) . . . . no
C43 C44 C45 C36 -2.6(10) . . . . no
C73 C50 C62 O6 -82.2(6) . . . . no
C51 C50 C62 O6 39.8(7) . . . . no
C62 C50 C73 O7 169.8(5) . . . . no
C84 C50 C62 O6 159.5(5) . . . . no
C51 C50 C73 O7 48.4(6) . . . . no
C62 C50 C84 O8 154.6(5) . . . . no
C73 C50 C51 O5 40.7(6) . . . . no
C84 C50 C73 O7 -76.0(6) . . . . no
C51 C50 C84 O8 -88.0(6) . . . . no
C73 C50 C84 O8 35.0(7) . . . . no
C62 C50 C51 O5 -82.4(6) . . . . no
C84 C50 C51 O5 163.8(5) . . . . no
C53 C52 C61 C60 3.6(9) . . . . no
O5 C52 C61 C60 179.1(5) . . . . no
O5 C52 C53 C64 0.3(8) . . . . no
O5 C52 C53 C54 179.2(5) . . . . no
C61 C52 C53 C64 175.9(5) . . . . no
C61 C52 C53 C54 -5.2(9) . . . . no
C54 C53 C64 C63 -115.2(7) . . . . no
C52 C53 C54 C55 -173.1(6) . . . . no
C52 C53 C54 C59 2.5(8) . . . . no
C64 C53 C54 C55 5.8(9) . . . . no
C52 C53 C64 C65 -114.1(7) . . . . no
C64 C53 C54 C59 -178.7(5) . . . . no
C54 C53 C64 C65 67.1(8) . . . . no
C52 C53 C64 C63 63.7(8) . . . . no
C55 C54 C59 C60 177.7(5) . . . . no
C55 C54 C59 C58 -0.7(8) . . . . no
C53 C54 C55 C56 175.7(6) . . . . no
C53 C54 C59 C58 -176.4(5) . . . . no
C53 C54 C59 C60 2.0(8) . . . . no
C59 C54 C55 C56 0.1(9) . . . . no
C54 C55 C56 C57 0.1(9) . . . . no
C55 C56 C57 Br5 179.8(4) . . . . no
C55 C56 C57 C58 0.4(9) . . . . no
Br5 C57 C58 C59 179.6(4) . . . . no
C56 C57 C58 C59 -1.1(9) . . . . no
C57 C58 C59 C54 1.2(8) . . . . no
C57 C58 C59 C60 -177.2(6) . . . . no
C54 C59 C60 C61 -3.7(9) . . . . no
C58 C59 C60 C61 174.6(6) . . . . no
C59 C60 C61 C52 1.1(9) . . . . no
C72 C63 C64 C53 178.6(6) . . . . no
C72 C63 C64 C65 -3.5(9) . . . . no
O6 C63 C64 C65 178.0(5) . . . . no
C64 C63 C72 C71 3.4(10) . . . . no
O6 C63 C72 C71 -178.1(6) . . . . no
O6 C63 C64 C53 0.2(9) . . . . no
C53 C64 C65 C66 2.4(9) . . . . no
C63 C64 C65 C66 -175.4(6) . . . . no
C53 C64 C65 C70 178.9(6) . . . . no
C63 C64 C65 C70 1.1(9) . . . . no
C64 C65 C66 C67 177.8(6) . . . . no
C64 C65 C70 C69 -179.0(6) . . . . no
C64 C65 C70 C71 1.5(9) . . . . no
C66 C65 C70 C71 178.2(6) . . . . no
C66 C65 C70 C69 -2.4(9) . . . . no
C70 C65 C66 C67 1.2(9) . . . . no
C65 C66 C67 C68 1.7(9) . . . . no
C66 C67 C68 Br6 172.8(5) . . . . no
C66 C67 C68 C69 -3.6(10) . . . . no
Br6 C68 C69 C70 -174.0(5) . . . . no
C67 C68 C69 C70 2.4(10) . . . . no
C68 C69 C70 C65 0.6(9) . . . . no
C68 C69 C70 C71 -179.9(6) . . . . no
C65 C70 C71 C72 -1.7(9) . . . . no
C69 C70 C71 C72 178.8(6) . . . . no
C70 C71 C72 C63 -0.7(10) . . . . no
C83 C74 C75 C86 -177.7(5) . . . . no
O7 C74 C83 C82 178.7(5) . . . . no
C83 C74 C75 C76 -2.2(9) . . . . no
O7 C74 C75 C76 -179.5(5) . . . . no
O7 C74 C75 C86 5.1(8) . . . . no
C75 C74 C83 C82 1.4(9) . . . . no
C74 C75 C76 C77 -177.6(6) . . . . no
C74 C75 C76 C81 1.1(9) . . . . no
C74 C75 C86 C87 -120.4(7) . . . . no
C76 C75 C86 C85 -116.5(7) . . . . no
C76 C75 C86 C87 64.2(8) . . . . no
C74 C75 C86 C85 58.8(8) . . . . no
C86 C75 C76 C77 -2.2(9) . . . . no
C86 C75 C76 C81 176.4(5) . . . . no
C75 C76 C77 C78 178.7(6) . . . . no
C77 C76 C81 C80 0.4(8) . . . . no
C77 C76 C81 C82 179.6(5) . . . . no
C81 C76 C77 C78 0.0(9) . . . . no
C75 C76 C81 C80 -178.3(5) . . . . no
C75 C76 C81 C82 0.9(8) . . . . no
C76 C77 C78 C79 -0.4(9) . . . . no
C77 C78 C79 Br8 179.8(4) . . . . no
C77 C78 C79 C80 0.2(9) . . . . no
Br8 C79 C80 C81 -179.3(4) . . . . no
C78 C79 C80 C81 0.3(9) . . . . no
C79 C80 C81 C82 -179.8(6) . . . . no
C79 C80 C81 C76 -0.6(9) . . . . no
C76 C81 C82 C83 -1.7(9) . . . . no
C80 C81 C82 C83 177.4(6) . . . . no
C81 C82 C83 C74 0.6(9) . . . . no
O8 C85 C86 C75 1.3(9) . . . . no
O8 C85 C86 C87 -179.4(5) . . . . no
C94 C85 C86 C75 176.8(6) . . . . no
C94 C85 C86 C87 -3.9(9) . . . . no
O8 C85 C94 C93 177.1(6) . . . . no
C86 C85 C94 C93 1.8(10) . . . . no
C75 C86 C87 C88 3.9(10) . . . . no
C75 C86 C87 C92 -177.6(6) . . . . no
C85 C86 C87 C88 -175.4(6) . . . . no
C85 C86 C87 C92 3.1(9) . . . . no
C86 C87 C88 C89 -178.7(6) . . . . no
C92 C87 C88 C89 2.8(9) . . . . no
C86 C87 C92 C91 178.4(6) . . . . no
C86 C87 C92 C93 -0.3(9) . . . . no
C88 C87 C92 C91 -3.1(9) . . . . no
C88 C87 C92 C93 178.3(6) . . . . no
C87 C88 C89 C90 -0.2(10) . . . . no
C88 C89 C90 Br7 176.6(5) . . . . no
C88 C89 C90 C91 -2.2(11) . . . . no
Br7 C90 C91 C92 -176.9(5) . . . . no
C89 C90 C91 C92 1.8(11) . . . . no
C90 C91 C92 C87 0.9(10) . . . . no
C90 C91 C92 C93 179.5(7) . . . . no
C87 C92 C93 C94 -1.9(9) . . . . no
C91 C92 C93 C94 179.5(6) . . . . no
C92 C93 C94 C85 1.2(10) . . . . no
C100 C101 C102 C102 69.0(18) . . . 2_667 no
C101 C102 C102 C101 180.0(13) . . 2_667 2_667 no
