#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:40:22 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180191 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/87/7108744.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_7108744
loop_
_publ_author_name
'Lingyan Gao'
'Chengyou Han'
'Bo Zheng'
'Shengyi Dong'
'Feihe Huang'
_publ_section_title
;
 Formation of a pillar[5]arene--based [3]pseudorotaxane in solution and in
 the solid state
;
_journal_name_full               Chem.Commun.
_journal_page_first              472
_journal_paper_doi               10.1039/c2cc37646f
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety         'C74 H102 Br3 O11'
_chemical_formula_sum            'C74 H102 Br3 O11'
_chemical_formula_weight         1407.29
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 130.180(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   32.807(3)
_cell_length_b                   20.7165(10)
_cell_length_c                   27.943(3)
_cell_measurement_reflns_used    5301
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      29.0745
_cell_measurement_theta_min      3.0389
_cell_volume                     14510(4)
_computing_cell_refinement       'CrysAlis PRO (Agilent Technologies, 2011)'
_computing_data_collection       'CrysAlis PRO'
_computing_data_reduction        'CrysAlis PRO'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material  OLEX2
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      140(2)
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_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  0.0504
_diffrn_reflns_av_sigmaI/netI    0.0846
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            28619
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    1.724
_exptl_absorpt_correction_T_max  0.6627
_exptl_absorpt_correction_T_min  0.5603
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis PRO (Agilent Technologies, 2011)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5912
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.569
_refine_diff_density_min         -0.582
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     931
_refine_ls_number_reflns         13256
_refine_ls_number_restraints     472
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.1805
_refine_ls_R_factor_gt           0.0843
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1056P)²+70.5483P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2048
_refine_ls_wR_factor_ref         0.2659
_reflns_number_gt                6408
_reflns_number_total             13256
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc37646f.txt
_cod_data_source_block           x
_cod_original_cell_volume        14510(2)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7108744
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.29977(19) 0.0921(2) 0.3004(2) 0.0645(13) Uani 1 1 d . . .
O2 O 0.0940(2) 0.0184(3) 0.1856(3) 0.0854(16) Uani 1 1 d D . .
O3 O 0.16383(18) 0.0506(2) 0.0590(2) 0.0700(14) Uani 1 1 d . . .
O4 O -0.03104(15) 0.1361(2) -0.02206(18) 0.0543(11) Uani 1 1 d . C .
O5 O 0.0880(2) 0.2698(2) -0.0502(2) 0.0709(13) Uani 1 1 d . C .
O6 O -0.01991(18) 0.3714(3) 0.0237(2) 0.0758(14) Uani 1 1 d . . .
O7 O 0.17189(19) 0.4417(2) 0.1111(3) 0.0759(14) Uani 1 1 d . . .
O8 O 0.12438(19) 0.3963(2) 0.2658(2) 0.0688(13) Uani 1 1 d . C .
O9 O 0.30304(19) 0.3274(2) 0.3178(2) 0.0768(16) Uani 1 1 d . C .
O10 O 0.1925(3) 0.1830(3) 0.3700(3) 0.105(2) Uani 1 1 d D . .
O11 O 0.0278(2) 0.2150(3) 0.1752(2) 0.0785(15) Uani 1 1 d . . .
C1 C 0.2663(4) 0.1158(4) 0.3664(3) 0.093(3) Uani 1 1 d . A .
H1A H 0.2571 0.1001 0.3919 0.111 Uiso 1 1 calc R . .
H1B H 0.3039 0.1044 0.3883 0.111 Uiso 1 1 calc R . .
C2 C 0.2297(4) 0.0837(3) 0.3016(3) 0.065(2) Uani 1 1 d . . .
C3 C 0.1784(4) 0.0649(3) 0.2737(4) 0.067(2) Uani 1 1 d . B .
H3 H 0.1652 0.0711 0.2952 0.081 Uiso 1 1 calc R . .
C4 C 0.1458(3) 0.0369(3) 0.2143(3) 0.0597(18) Uani 1 1 d . B .
C5 C 0.1635(2) 0.0267(3) 0.1814(3) 0.0482(15) Uani 1 1 d . . .
C6 C 0.2151(2) 0.0464(3) 0.2097(3) 0.0476(15) Uani 1 1 d . B .
H6 H 0.2281 0.0412 0.1879 0.057 Uiso 1 1 calc R . .
C7 C 0.2480(3) 0.0734(3) 0.2691(3) 0.0539(17) Uani 1 1 d . B .
C16 C 0.1279(2) -0.0037(3) 0.1171(3) 0.0514(16) Uani 1 1 d . C .
H16A H 0.1029 -0.0340 0.1140 0.062 Uiso 1 1 calc R . .
H16B H 0.1500 -0.0288 0.1112 0.062 Uiso 1 1 calc R . .
C17 C 0.0963(2) 0.0465(3) 0.0658(3) 0.0446(14) Uani 1 1 d . . .
C18 C 0.1152(3) 0.0738(3) 0.0383(3) 0.0531(16) Uani 1 1 d . C .
C19 C 0.0865(2) 0.1204(3) -0.0073(3) 0.0519(16) Uani 1 1 d . . .
H19 H 0.1003 0.1385 -0.0255 0.062 Uiso 1 1 calc R C .
C20 C 0.0374(2) 0.1415(3) -0.0271(3) 0.0454(15) Uani 1 1 d . C .
C21 C 0.0178(2) 0.1139(3) -0.0002(3) 0.0453(15) Uani 1 1 d . . .
C22 C 0.0471(2) 0.0670(3) 0.0462(3) 0.0490(15) Uani 1 1 d . C .
H22 H 0.0335 0.0489 0.0647 0.059 Uiso 1 1 calc R . .
C23 C 0.1922(3) 0.0877(3) 0.0464(3) 0.0581(17) Uani 1 1 d . . .
H23A H 0.1941 0.1333 0.0583 0.070 Uiso 1 1 calc R . .
H23B H 0.1738 0.0861 0.0011 0.070 Uiso 1 1 calc R . .
C24 C 0.2479(3) 0.0598(4) 0.0841(4) 0.074(2) Uani 1 1 d . . .
H24A H 0.2643 0.0562 0.1287 0.089 Uiso 1 1 calc R . .
H24B H 0.2459 0.0159 0.0686 0.089 Uiso 1 1 calc R . .
C25 C 0.2820(4) 0.1024(6) 0.0786(5) 0.121(4) Uani 1 1 d . . .
H25A H 0.3188 0.0863 0.1064 0.182 Uiso 1 1 calc R . .
H25B H 0.2814 0.1466 0.0905 0.182 Uiso 1 1 calc R . .
H25C H 0.2680 0.1019 0.0352 0.182 Uiso 1 1 calc R . .
C26 C -0.0504(2) 0.1155(4) 0.0083(3) 0.0577(17) Uani 1 1 d . . .
H26A H -0.0253 0.1281 0.0531 0.069 Uiso 1 1 calc R C .
H26B H -0.0546 0.0680 0.0057 0.069 Uiso 1 1 calc R . .
C27 C -0.1042(3) 0.1481(4) -0.0249(3) 0.069(2) Uani 1 1 d . C .
H27A H -0.0988 0.1953 -0.0180 0.083 Uiso 1 1 calc R . .
H27B H -0.1270 0.1401 -0.0705 0.083 Uiso 1 1 calc R . .
C28 C -0.1318(3) 0.1244(6) -0.0025(4) 0.115(4) Uani 1 1 d . . .
H28A H -0.1651 0.1485 -0.0233 0.173 Uiso 1 1 calc R C .
H28B H -0.1088 0.1306 0.0429 0.173 Uiso 1 1 calc R . .
H28C H -0.1399 0.0784 -0.0122 0.173 Uiso 1 1 calc R . .
C29 C 0.0065(3) 0.1954(3) -0.0754(3) 0.0585(18) Uani 1 1 d . . .
H29A H 0.0149 0.1949 -0.1036 0.070 Uiso 1 1 calc R C .
H29B H -0.0323 0.1875 -0.1012 0.070 Uiso 1 1 calc R . .
C30 C 0.0201(2) 0.2615(3) -0.0446(2) 0.0472(15) Uani 1 1 d . C .
C31 C 0.0617(3) 0.2980(4) -0.0316(3) 0.0569(18) Uani 1 1 d . . .
C32 C 0.0743(3) 0.3570(3) -0.0015(3) 0.0594(18) Uani 1 1 d . C .
H32 H 0.1026 0.3815 0.0063 0.071 Uiso 1 1 calc R . .
C33 C 0.0477(2) 0.3816(3) 0.0176(3) 0.0555(17) Uani 1 1 d . . .
C34 C 0.0057(2) 0.3453(3) 0.0039(3) 0.0548(17) Uani 1 1 d . C .
C35 C -0.0083(2) 0.2865(3) -0.0272(3) 0.0549(17) Uani 1 1 d . . .
H35 H -0.0376 0.2629 -0.0368 0.066 Uiso 1 1 calc R C .
C36 C 0.1348(4) 0.3020(4) -0.0318(5) 0.088(3) Uani 1 1 d . . .
H36A H 0.1616 0.3059 0.0144 0.106 Uiso 1 1 calc R C .
H36B H 0.1258 0.3458 -0.0502 0.106 Uiso 1 1 calc R . .
C37 C 0.1561(6) 0.2605(6) -0.0562(7) 0.141(5) Uani 1 1 d . C .
H37A H 0.1911 0.2775 -0.0401 0.169 Uiso 1 1 calc R . .
H37B H 0.1616 0.2159 -0.0403 0.169 Uiso 1 1 calc R . .
C38 C 0.1186(7) 0.2593(7) -0.1266(8) 0.188(7) Uani 1 1 d . . .
H38A H 0.1334 0.2319 -0.1406 0.282 Uiso 1 1 calc R C .
H38B H 0.1138 0.3033 -0.1425 0.282 Uiso 1 1 calc R . .
H38C H 0.0840 0.2420 -0.1426 0.282 Uiso 1 1 calc R . .
C39 C -0.0600(3) 0.3345(4) 0.0155(3) 0.076(2) Uani 1 1 d . . .
H39A H -0.0450 0.2928 0.0379 0.091 Uiso 1 1 calc R . .
H39B H -0.0889 0.3253 -0.0296 0.091 Uiso 1 1 calc R . .
C40 C -0.0818(3) 0.3715(6) 0.0408(4) 0.111(4) Uani 1 1 d . . .
H40A H -0.0976 0.4125 0.0173 0.134 Uiso 1 1 calc R . .
H40B H -0.0524 0.3822 0.0853 0.134 Uiso 1 1 calc R . .
C41 C -0.1237(4) 0.3331(7) 0.0352(4) 0.141(5) Uani 1 1 d . . .
H41A H -0.1407 0.3604 0.0466 0.211 Uiso 1 1 calc R . .
H41B H -0.1070 0.2958 0.0634 0.211 Uiso 1 1 calc R . .
H41C H -0.1507 0.3181 -0.0080 0.211 Uiso 1 1 calc R . .
C42 C 0.0655(3) 0.4436(3) 0.0542(3) 0.067(2) Uani 1 1 d . C .
H42A H 0.0344 0.4650 0.0459 0.080 Uiso 1 1 calc R . .
H42B H 0.0798 0.4730 0.0403 0.080 Uiso 1 1 calc R . .
C43 C 0.1078(3) 0.4313(3) 0.1237(3) 0.0608(19) Uani 1 1 d . . .
C44 C 0.1615(3) 0.4290(3) 0.1510(4) 0.065(2) Uani 1 1 d . C .
C45 C 0.2004(3) 0.4157(3) 0.2141(4) 0.067(2) Uani 1 1 d . . .
H45 H 0.2366 0.4136 0.2316 0.080 Uiso 1 1 calc R C .
C46 C 0.1879(3) 0.4052(3) 0.2532(3) 0.0615(19) Uani 1 1 d . C .
C47 C 0.1337(3) 0.4072(3) 0.2255(3) 0.0575(18) Uani 1 1 d . . .
C48 C 0.0952(3) 0.4196(3) 0.1622(3) 0.0611(19) Uani 1 1 d . C .
H48 H 0.0588 0.4201 0.1440 0.073 Uiso 1 1 calc R . .
C49 C 0.2239(3) 0.4275(4) 0.1331(4) 0.078(2) Uani 1 1 d . . .
H49A H 0.2321 0.3813 0.1446 0.094 Uiso 1 1 calc R . .
H49B H 0.2507 0.4536 0.1708 0.094 Uiso 1 1 calc R . .
C50 C 0.2263(3) 0.4426(4) 0.0823(5) 0.093(3) Uani 1 1 d . . .
H50A H 0.2196 0.4892 0.0724 0.112 Uiso 1 1 calc R . .
H50B H 0.1978 0.4184 0.0439 0.112 Uiso 1 1 calc R . .
C51 C 0.2794(4) 0.4252(5) 0.1009(5) 0.126(4) Uani 1 1 d . . .
H51A H 0.2805 0.4395 0.0683 0.189 Uiso 1 1 calc R . .
H51B H 0.2844 0.3784 0.1062 0.189 Uiso 1 1 calc R . .
H51C H 0.3080 0.4466 0.1405 0.189 Uiso 1 1 calc R . .
C52 C 0.0715(3) 0.4043(5) 0.2440(4) 0.098(3) Uani 1 1 d . . .
H52A H 0.0486 0.3677 0.2169 0.117 Uiso 1 1 calc R C .
H52B H 0.0556 0.4448 0.2197 0.117 Uiso 1 1 calc R . .
C53 C 0.0769(4) 0.4068(8) 0.3028(5) 0.166(7) Uani 1 1 d . C .
H53A H 0.0408 0.4108 0.2895 0.199 Uiso 1 1 calc R . .
H53B H 0.0922 0.3654 0.3256 0.199 Uiso 1 1 calc R . .
C54 C 0.1100(5) 0.4596(8) 0.3457(6) 0.157(6) Uani 1 1 d . . .
H54A H 0.1109 0.4583 0.3815 0.236 Uiso 1 1 calc R C .
H54B H 0.0950 0.5009 0.3238 0.236 Uiso 1 1 calc R . .
H54C H 0.1463 0.4551 0.3607 0.236 Uiso 1 1 calc R . .
C55 C 0.2314(3) 0.3932(3) 0.3218(3) 0.069(2) Uani 1 1 d . . .
H55A H 0.2209 0.4116 0.3451 0.083 Uiso 1 1 calc R C .
H55B H 0.2643 0.4153 0.3361 0.083 Uiso 1 1 calc R . .
C56 C 0.2425(3) 0.3225(3) 0.3360(3) 0.066(2) Uani 1 1 d . A .
C57 C 0.2782(3) 0.2905(4) 0.3326(3) 0.071(2) Uani 1 1 d . . .
C58 C 0.2867(3) 0.2242(4) 0.3449(3) 0.079(3) Uani 1 1 d . A .
H58 H 0.3119 0.2029 0.3440 0.095 Uiso 1 1 calc R . .
C59 C 0.2592(4) 0.1886(4) 0.3586(3) 0.078(3) Uani 1 1 d . . .
C60 C 0.2228(4) 0.2201(4) 0.3606(3) 0.086(3) Uani 1 1 d . A .
C61 C 0.2160(3) 0.2860(4) 0.3505(3) 0.071(2) Uani 1 1 d . . .
H61 H 0.1921 0.3074 0.3535 0.085 Uiso 1 1 calc R A .
C62 C 0.3355(3) 0.2939(4) 0.3081(4) 0.083(3) Uani 1 1 d . . .
H62A H 0.3147 0.2587 0.2773 0.100 Uiso 1 1 calc R C .
H62B H 0.3670 0.2748 0.3479 0.100 Uiso 1 1 calc R . .
C63 C 0.3531(3) 0.3422(5) 0.2840(4) 0.097(3) Uani 1 1 d . C .
H63A H 0.3798 0.3718 0.3183 0.116 Uiso 1 1 calc R . .
H63B H 0.3220 0.3683 0.2501 0.116 Uiso 1 1 calc R . .
C64 C 0.3773(3) 0.3080(6) 0.2589(4) 0.120(4) Uani 1 1 d . . .
H64A H 0.3921 0.3402 0.2481 0.180 Uiso 1 1 calc R C .
H64B H 0.3495 0.2831 0.2214 0.180 Uiso 1 1 calc R . .
H64C H 0.4057 0.2788 0.2910 0.180 Uiso 1 1 calc R . .
C65 C 0.1842(6) 0.1961(11) 0.4139(6) 0.103(5) Uani 0.614(13) 1 d PDU A 1
H65A H 0.1504 0.1761 0.3991 0.123 Uiso 0.614(13) 1 calc PR A 1
H65B H 0.1817 0.2433 0.4174 0.123 Uiso 0.614(13) 1 calc PR A 1
C66 C 0.2300(6) 0.1690(8) 0.4766(6) 0.103(4) Uani 0.614(13) 1 d PDU A 1
H66A H 0.2632 0.1860 0.4873 0.123 Uiso 0.614(13) 1 calc PR A 1
H66B H 0.2277 0.1870 0.5077 0.123 Uiso 0.614(13) 1 calc PR A 1
C67 C 0.2364(8) 0.0982(8) 0.4861(9) 0.104(5) Uani 0.614(13) 1 d PDU A 1
H67A H 0.2744 0.0876 0.5170 0.156 Uiso 0.614(13) 1 calc PR A 1
H67B H 0.2208 0.0768 0.4463 0.156 Uiso 0.614(13) 1 calc PR A 1
H67C H 0.2183 0.0833 0.5014 0.156 Uiso 0.614(13) 1 calc PR A 1
C65B C 0.2075(12) 0.2149(11) 0.4249(9) 0.104(5) Uani 0.386(13) 1 d PDU A 2
H65C H 0.1884 0.2561 0.4158 0.125 Uiso 0.386(13) 1 calc PR A 2
H65D H 0.2465 0.2209 0.4578 0.125 Uiso 0.386(13) 1 calc PR A 2
C66B C 0.1861(10) 0.1604(11) 0.4380(13) 0.099(5) Uani 0.386(13) 1 d PDU A 2
H66C H 0.1812 0.1764 0.4674 0.119 Uiso 0.386(13) 1 calc PR A 2
H66D H 0.1503 0.1494 0.3984 0.119 Uiso 0.386(13) 1 calc PR A 2
C67B C 0.2179(14) 0.0995(14) 0.4646(17) 0.116(8) Uani 0.386(13) 1 d PDU A 2
H67D H 0.2003 0.0691 0.4730 0.174 Uiso 0.386(13) 1 calc PR A 2
H67E H 0.2538 0.1091 0.5037 0.174 Uiso 0.386(13) 1 calc PR A 2
H67F H 0.2204 0.0803 0.4345 0.174 Uiso 0.386(13) 1 calc PR A 2
C68 C -0.0356(4) 0.2138(7) 0.1887(4) 0.157(6) Uani 1 1 d . . .
H68 H -0.0622 0.2117 0.1443 0.188 Uiso 1 1 calc R . .
C69 C 0.0157(3) 0.2148(3) 0.2140(3) 0.0584(18) Uani 1 1 d . . .
C70 C 0.0514(4) 0.2155(7) 0.2773(4) 0.132(5) Uani 1 1 d . . .
H70 H 0.0884 0.2172 0.2982 0.158 Uiso 1 1 calc R . .
C71 C 0.0808(3) 0.2200(4) 0.2010(3) 0.070(2) Uani 1 1 d . . .
H71A H 0.1010 0.1824 0.2285 0.084 Uiso 1 1 calc R . .
H71B H 0.0966 0.2594 0.2272 0.084 Uiso 1 1 calc R . .
C72 C 0.0859(3) 0.2229(4) 0.1524(3) 0.074(2) Uani 1 1 d . . .
H72A H 0.0653 0.2605 0.1252 0.089 Uiso 1 1 calc R . .
H72B H 0.0691 0.1837 0.1261 0.089 Uiso 1 1 calc R . .
C73 C 0.1414(3) 0.2279(3) 0.1749(3) 0.0637(19) Uani 1 1 d . . .
H73A H 0.1585 0.2671 0.2011 0.076 Uiso 1 1 calc R . .
H73B H 0.1623 0.1901 0.2017 0.076 Uiso 1 1 calc R . .
C74 C 0.1436(3) 0.2308(6) 0.1244(3) 0.102(3) Uani 1 1 d . . .
H74A H 0.1233 0.2692 0.0984 0.123 Uiso 1 1 calc R . .
H74B H 0.1252 0.1923 0.0975 0.123 Uiso 1 1 calc R . .
C8 C 0.3254(16) 0.086(3) 0.264(3) 0.051(8) Uani 0.290(6) 1 d PDU B 1
H8A H 0.3208 0.0415 0.2489 0.061 Uiso 0.290(6) 1 calc PR B 1
H8B H 0.3061 0.1156 0.2279 0.061 Uiso 0.290(6) 1 calc PR B 1
C9 C 0.3853(16) 0.104(3) 0.311(2) 0.057(6) Uani 0.290(6) 1 d PDU B 1
H9A H 0.3909 0.1441 0.3332 0.068 Uiso 0.290(6) 1 calc PR B 1
H9B H 0.4061 0.0688 0.3417 0.068 Uiso 0.290(6) 1 calc PR B 1
C10 C 0.4035(6) 0.1128(13) 0.2721(13) 0.070(7) Uani 0.290(6) 1 d PDU B 1
H10A H 0.3824 0.1484 0.2420 0.085 Uiso 0.290(6) 1 calc PR B 1
H10B H 0.3946 0.0731 0.2474 0.085 Uiso 0.290(6) 1 calc PR B 1
C11 C 0.4634(7) 0.1278(8) 0.3094(14) 0.088(8) Uani 0.290(6) 1 d PDU B 1
H11A H 0.4746 0.1629 0.3397 0.106 Uiso 0.290(6) 1 calc PR B 1
H11B H 0.4687 0.1428 0.2801 0.106 Uiso 0.290(6) 1 calc PR B 1
Br1 Br 0.50636(14) 0.0538(3) 0.3530(4) 0.130(4) Uani 0.290(6) 1 d PDU B 1
C8B C 0.3175(6) 0.0860(12) 0.2705(9) 0.047(5) Uani 0.710(6) 1 d PDU B 2
H8BA H 0.2987 0.1159 0.2343 0.057 Uiso 0.710(6) 1 calc PR B 2
H8BB H 0.3124 0.0412 0.2550 0.057 Uiso 0.710(6) 1 calc PR B 2
C9B C 0.3771(6) 0.1027(12) 0.3184(8) 0.063(3) Uani 0.710(6) 1 d PDU B 2
H9BA H 0.3811 0.1484 0.3311 0.076 Uiso 0.710(6) 1 calc PR B 2
H9BB H 0.3942 0.0756 0.3562 0.076 Uiso 0.710(6) 1 calc PR B 2
C10B C 0.4055(3) 0.0922(5) 0.2923(5) 0.059(3) Uani 0.710(6) 1 d PDU B 2
H10C H 0.3921 0.1237 0.2584 0.071 Uiso 0.710(6) 1 calc PR B 2
H10D H 0.3974 0.0483 0.2741 0.071 Uiso 0.710(6) 1 calc PR B 2
C11B C 0.4662(3) 0.0999(6) 0.3435(5) 0.079(3) Uani 0.710(6) 1 d PDU B 2
H11C H 0.4797 0.0678 0.3770 0.095 Uiso 0.710(6) 1 calc PR B 2
H11D H 0.4742 0.1435 0.3623 0.095 Uiso 0.710(6) 1 calc PR B 2
Br1B Br 0.50180(9) 0.08853(17) 0.31075(17) 0.1312(12) Uani 0.710(6) 1 d PDU B 2
C12 C 0.0896(5) 0.0008(9) 0.2310(6) 0.119(5) Uani 0.568(6) 1 d PDU C 1
H12A H 0.0926 0.0389 0.2545 0.143 Uiso 0.568(6) 1 calc PR C 1
H12B H 0.1171 -0.0313 0.2609 0.143 Uiso 0.568(6) 1 calc PR C 1
C13 C 0.0317(5) -0.0292(6) 0.1887(8) 0.111(5) Uani 0.568(6) 1 d PDU C 1
H13A H 0.0239 -0.0539 0.1533 0.133 Uiso 0.568(6) 1 calc PR C 1
H13B H 0.0273 -0.0579 0.2134 0.133 Uiso 0.568(6) 1 calc PR C 1
C14 C -0.0036(4) 0.0296(6) 0.1659(7) 0.092(4) Uani 0.568(6) 1 d PDU C 1
H14A H 0.0051 0.0610 0.1469 0.110 Uiso 0.568(6) 1 calc PR C 1
H14B H 0.0015 0.0509 0.2011 0.110 Uiso 0.568(6) 1 calc PR C 1
C15 C -0.0614(5) 0.0057(7) 0.1169(6) 0.125(6) Uani 0.568(6) 1 d PDU C 1
H15A H -0.0685 -0.0166 0.0820 0.151 Uiso 0.455(5) 1 d PR C 1
H15B H -0.0843 0.0429 0.1002 0.151 Uiso 0.455(5) 1 d PR C 1
H15C H -0.0611 -0.0401 0.1121 0.151 Uiso 0.1137(13) 1 d PR C 1
H15D H -0.0812 0.0247 0.0761 0.151 Uiso 0.1137(13) 1 d PR C 1
Br2 Br -0.08600(11) -0.0449(3) 0.15042(13) 0.1072(14) Uani 0.455(5) 1 d PDU C 1
Br2C Br -0.0981(3) 0.0165(8) 0.1475(4) 0.126(4) Uani 0.1137(13) 1 d PDU C 1
C12B C 0.0578(6) 0.0325(9) 0.1956(9) 0.081(4) Uani 0.432(6) 1 d PDU C 2
H12C H 0.0502 0.0794 0.1899 0.097 Uiso 0.432(6) 1 calc PR C 2
H12D H 0.0746 0.0215 0.2394 0.097 Uiso 0.432(6) 1 calc PR C 2
C13B C 0.0038(6) -0.0054(9) 0.1500(9) 0.075(4) Uani 0.432(6) 1 d PDU C 2
H13C H -0.0126 0.0015 0.1058 0.090 Uiso 0.432(6) 1 calc PR C 2
H13D H 0.0092 -0.0522 0.1592 0.090 Uiso 0.432(6) 1 calc PR C 2
C14B C -0.0309(6) 0.0240(6) 0.1638(9) 0.084(4) Uani 0.432(6) 1 d PDU C 2
H14C H -0.0142 0.0168 0.2081 0.101 Uiso 0.432(6) 1 calc PR C 2
H14D H -0.0355 0.0710 0.1554 0.101 Uiso 0.432(6) 1 calc PR C 2
C15B C -0.0849(6) -0.0110(7) 0.1196(8) 0.092(5) Uani 0.432(6) 1 d PDU C 2
H15E H -0.0961 -0.0136 0.0772 0.110 Uiso 0.432(6) 1 calc PR C 2
H15F H -0.1122 0.0142 0.1165 0.110 Uiso 0.432(6) 1 calc PR C 2
Br2B Br -0.08096(10) -0.0958(3) 0.14867(11) 0.0926(16) Uani 0.432(6) 1 d PDU C
2
Br3 Br 0.21389(3) 0.23482(4) 0.14993(3) 0.0719(3) 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'
Br Br -0.2901 2.4595 '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'
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
C8B O1 C7 116.6(9) . .
C8B O1 C8 3(2) . .
C7 O1 C8 119.3(16) . .
C4 O2 C12 110.5(7) . .
C4 O2 C12B 134.6(9) . .
C12 O2 C12B 44.9(9) . .
C18 O3 C23 118.2(5) . .
C21 O4 C26 118.6(5) . .
C31 O5 C36 116.7(6) . .
C34 O6 C39 118.0(6) . .
C44 O7 C49 117.6(6) . .
C47 O8 C52 119.0(5) . .
C57 O9 C62 116.5(6) . .
C60 O10 C65B 98.7(11) . .
C60 O10 C65 126.8(11) . .
C65B O10 C65 29.2(12) . .
C69 O11 C71 119.4(5) . .
C59 C1 C2 109.3(5) . .
C59 C1 H1A 109.8 . .
C2 C1 H1A 109.8 . .
C59 C1 H1B 109.8 . .
C2 C1 H1B 109.8 . .
H1A C1 H1B 108.3 . .
C3 C2 C7 118.1(7) . .
C3 C2 C1 121.9(8) . .
C7 C2 C1 119.9(8) . .
C2 C3 C4 120.7(7) . .
C2 C3 H3 119.7 . .
C4 C3 H3 119.7 . .
C5 C4 O2 117.2(7) . .
C5 C4 C3 121.7(7) . .
O2 C4 C3 121.1(7) . .
C4 C5 C6 117.1(6) . .
C4 C5 C16 121.3(6) . .
C6 C5 C16 121.6(6) . .
C7 C6 C5 121.6(6) . .
C7 C6 H6 119.2 . .
C5 C6 H6 119.2 . .
O1 C7 C6 124.4(6) . .
O1 C7 C2 114.8(6) . .
C6 C7 C2 120.8(7) . .
C5 C16 C17 111.8(5) . .
C5 C16 H16A 109.3 . .
C17 C16 H16A 109.3 . .
C5 C16 H16B 109.3 . .
C17 C16 H16B 109.3 . .
H16A C16 H16B 107.9 . .
C18 C17 C22 118.5(6) . .
C18 C17 C16 122.0(5) . .
C22 C17 C16 119.5(6) . .
C19 C18 C17 121.3(6) . .
C19 C18 O3 123.0(6) . .
C17 C18 O3 115.7(6) . .
C18 C19 C20 120.7(6) . .
C18 C19 H19 119.6 . .
C20 C19 H19 119.6 . .
C21 C20 C19 118.5(6) . .
C21 C20 C29 120.3(6) . .
C19 C20 C29 121.1(6) . .
O4 C21 C20 115.8(5) . .
O4 C21 C22 123.7(6) . .
C20 C21 C22 120.5(5) . .
C17 C22 C21 120.5(6) . .
C17 C22 H22 119.7 . .
C21 C22 H22 119.7 . .
O3 C23 C24 108.0(6) . .
O3 C23 H23A 110.1 . .
C24 C23 H23A 110.1 . .
O3 C23 H23B 110.1 . .
C24 C23 H23B 110.1 . .
H23A C23 H23B 108.4 . .
C25 C24 C23 110.2(7) . .
C25 C24 H24A 109.6 . .
C23 C24 H24A 109.6 . .
C25 C24 H24B 109.6 . .
C23 C24 H24B 109.6 . .
H24A C24 H24B 108.1 . .
C24 C25 H25A 109.5 . .
C24 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C24 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
O4 C26 C27 107.1(5) . .
O4 C26 H26A 110.3 . .
C27 C26 H26A 110.3 . .
O4 C26 H26B 110.3 . .
C27 C26 H26B 110.3 . .
H26A C26 H26B 108.6 . .
C28 C27 C26 112.4(7) . .
C28 C27 H27A 109.1 . .
C26 C27 H27A 109.1 . .
C28 C27 H27B 109.1 . .
C26 C27 H27B 109.1 . .
H27A C27 H27B 107.9 . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C30 C29 C20 111.9(5) . .
C30 C29 H29A 109.2 . .
C20 C29 H29A 109.2 . .
C30 C29 H29B 109.2 . .
C20 C29 H29B 109.2 . .
H29A C29 H29B 107.9 . .
C31 C30 C35 118.1(6) . .
C31 C30 C29 121.1(6) . .
C35 C30 C29 120.7(6) . .
C30 C31 C32 119.8(7) . .
C30 C31 O5 114.6(7) . .
C32 C31 O5 125.6(6) . .
C33 C32 C31 122.9(7) . .
C33 C32 H32 118.5 . .
C31 C32 H32 118.5 . .
C32 C33 C34 117.0(7) . .
C32 C33 C42 120.9(6) . .
C34 C33 C42 122.0(7) . .
O6 C34 C33 115.4(6) . .
O6 C34 C35 123.5(6) . .
C33 C34 C35 121.1(6) . .
C34 C35 C30 121.0(6) . .
C34 C35 H35 119.5 . .
C30 C35 H35 119.5 . .
O5 C36 C37 105.8(8) . .
O5 C36 H36A 110.6 . .
C37 C36 H36A 110.6 . .
O5 C36 H36B 110.6 . .
C37 C36 H36B 110.6 . .
H36A C36 H36B 108.7 . .
C38 C37 C36 111.7(11) . .
C38 C37 H37A 109.3 . .
C36 C37 H37A 109.3 . .
C38 C37 H37B 109.3 . .
C36 C37 H37B 109.3 . .
H37A C37 H37B 107.9 . .
C37 C38 H38A 109.5 . .
C37 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C37 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
O6 C39 C40 108.9(7) . .
O6 C39 H39A 109.9 . .
C40 C39 H39A 109.9 . .
O6 C39 H39B 109.9 . .
C40 C39 H39B 109.9 . .
H39A C39 H39B 108.3 . .
C39 C40 C41 111.2(9) . .
C39 C40 H40A 109.4 . .
C41 C40 H40A 109.4 . .
C39 C40 H40B 109.4 . .
C41 C40 H40B 109.4 . .
H40A C40 H40B 108.0 . .
C40 C41 H41A 109.5 . .
C40 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C40 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C33 C42 C43 111.2(5) . .
C33 C42 H42A 109.4 . .
C43 C42 H42A 109.4 . .
C33 C42 H42B 109.4 . .
C43 C42 H42B 109.4 . .
H42A C42 H42B 108.0 . .
C44 C43 C48 118.0(7) . .
C44 C43 C42 119.8(8) . .
C48 C43 C42 122.2(6) . .
C45 C44 O7 124.1(7) . .
C45 C44 C43 120.2(8) . .
O7 C44 C43 115.7(7) . .
C44 C45 C46 121.9(7) . .
C44 C45 H45 119.1 . .
C46 C45 H45 119.1 . .
C47 C46 C45 117.7(7) . .
C47 C46 C55 122.0(8) . .
C45 C46 C55 120.3(7) . .
O8 C47 C48 125.7(7) . .
O8 C47 C46 114.6(6) . .
C48 C47 C46 119.7(8) . .
C47 C48 C43 122.5(7) . .
C47 C48 H48 118.8 . .
C43 C48 H48 118.8 . .
O7 C49 C50 109.1(7) . .
O7 C49 H49A 109.9 . .
C50 C49 H49A 109.9 . .
O7 C49 H49B 109.9 . .
C50 C49 H49B 109.9 . .
H49A C49 H49B 108.3 . .
C49 C50 C51 112.2(9) . .
C49 C50 H50A 109.2 . .
C51 C50 H50A 109.2 . .
C49 C50 H50B 109.2 . .
C51 C50 H50B 109.2 . .
H50A C50 H50B 107.9 . .
C50 C51 H51A 109.5 . .
C50 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
C50 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
O8 C52 C53 106.1(7) . .
O8 C52 H52A 110.5 . .
C53 C52 H52A 110.5 . .
O8 C52 H52B 110.5 . .
C53 C52 H52B 110.5 . .
H52A C52 H52B 108.7 . .
C54 C53 C52 114.5(9) . .
C54 C53 H53A 108.6 . .
C52 C53 H53A 108.6 . .
C54 C53 H53B 108.6 . .
C52 C53 H53B 108.6 . .
H53A C53 H53B 107.6 . .
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 . .
C46 C55 C56 111.7(5) . .
C46 C55 H55A 109.3 . .
C56 C55 H55A 109.3 . .
C46 C55 H55B 109.3 . .
C56 C55 H55B 109.3 . .
H55A C55 H55B 107.9 . .
C61 C56 C57 117.9(7) . .
C61 C56 C55 121.1(7) . .
C57 C56 C55 120.9(8) . .
O9 C57 C58 124.2(8) . .
O9 C57 C56 116.4(7) . .
C58 C57 C56 119.4(9) . .
C59 C58 C57 121.6(8) . .
C59 C58 H58 119.2 . .
C57 C58 H58 119.2 . .
C60 C59 C58 119.1(8) . .
C60 C59 C1 121.0(10) . .
C58 C59 C1 119.8(8) . .
C61 C60 C59 118.9(10) . .
C61 C60 O10 122.4(9) . .
C59 C60 O10 118.6(8) . .
C60 C61 C56 123.1(8) . .
C60 C61 H61 118.4 . .
C56 C61 H61 118.4 . .
O9 C62 C63 107.8(7) . .
O9 C62 H62A 110.1 . .
C63 C62 H62A 110.1 . .
O9 C62 H62B 110.1 . .
C63 C62 H62B 110.1 . .
H62A C62 H62B 108.5 . .
C62 C63 C64 111.0(8) . .
C62 C63 H63A 109.4 . .
C64 C63 H63A 109.4 . .
C62 C63 H63B 109.4 . .
C64 C63 H63B 109.4 . .
H63A C63 H63B 108.0 . .
C63 C64 H64A 109.5 . .
C63 C64 H64B 109.5 . .
H64A C64 H64B 109.5 . .
C63 C64 H64C 109.5 . .
H64A C64 H64C 109.5 . .
H64B C64 H64C 109.5 . .
O10 C65 C66 109.0(10) . .
O10 C65 H65A 109.9 . .
C66 C65 H65A 109.9 . .
O10 C65 H65B 109.9 . .
C66 C65 H65B 109.9 . .
H65A C65 H65B 108.3 . .
C67 C66 C65 120.1(16) . .
C67 C66 H66A 107.3 . .
C65 C66 H66A 107.3 . .
C67 C66 H66B 107.3 . .
C65 C66 H66B 107.3 . .
H66A C66 H66B 106.9 . .
O10 C65B C66B 91.4(15) . .
O10 C65B H65C 113.4 . .
C66B C65B H65C 113.4 . .
O10 C65B H65D 113.4 . .
C66B C65B H65D 113.4 . .
H65C C65B H65D 110.7 . .
C67B C66B C65B 118(3) . .
C67B C66B H66C 107.7 . .
C65B C66B H66C 107.7 . .
C67B C66B H66D 107.7 . .
C65B C66B H66D 107.7 . .
H66C C66B H66D 107.1 . .
C66B C67B H67D 109.5 . .
C66B C67B H67E 109.5 . .
H67D C67B H67E 109.5 . .
C66B C67B H67F 109.5 . .
H67D C67B H67F 109.5 . .
H67E C67B H67F 109.5 . .
C69 C68 C70 123.4(8) . 2
C69 C68 H68 118.3 . .
C70 C68 H68 118.3 2 .
C68 C69 C70 115.2(8) . .
C68 C69 O11 119.0(6) . .
C70 C69 O11 125.8(7) . .
C68 C70 C69 121.4(9) 2 .
C68 C70 H70 119.3 2 .
C69 C70 H70 119.3 . .
O11 C71 C72 111.9(6) . .
O11 C71 H71A 109.2 . .
C72 C71 H71A 109.2 . .
O11 C71 H71B 109.2 . .
C72 C71 H71B 109.2 . .
H71A C71 H71B 107.9 . .
C71 C72 C73 116.6(6) . .
C71 C72 H72A 108.2 . .
C73 C72 H72A 108.2 . .
C71 C72 H72B 108.2 . .
C73 C72 H72B 108.2 . .
H72A C72 H72B 107.3 . .
C74 C73 C72 113.7(6) . .
C74 C73 H73A 108.8 . .
C72 C73 H73A 108.8 . .
C74 C73 H73B 108.8 . .
C72 C73 H73B 108.8 . .
H73A C73 H73B 107.7 . .
C73 C74 Br3 116.0(5) . .
C73 C74 H74A 108.3 . .
Br3 C74 H74A 108.3 . .
C73 C74 H74B 108.3 . .
Br3 C74 H74B 108.3 . .
H74A C74 H74B 107.4 . .
C9 C8 O1 110(3) . .
C9 C8 H8A 109.7 . .
O1 C8 H8A 109.7 . .
C9 C8 H8B 109.7 . .
O1 C8 H8B 109.7 . .
H8A C8 H8B 108.2 . .
C10 C9 C8 108(3) . .
C10 C9 H9A 110.2 . .
C8 C9 H9A 110.2 . .
C10 C9 H9B 110.2 . .
C8 C9 H9B 110.2 . .
H9A C9 H9B 108.5 . .
C9 C10 C11 117(3) . .
C9 C10 H10A 108.1 . .
C11 C10 H10A 108.1 . .
C9 C10 H10B 108.1 . .
C11 C10 H10B 108.1 . .
H10A C10 H10B 107.3 . .
C10 C11 Br1 111.4(9) . .
C10 C11 H11A 109.4 . .
Br1 C11 H11A 109.4 . .
C10 C11 H11B 109.4 . .
Br1 C11 H11B 109.4 . .
H11A C11 H11B 108.0 . .
O1 C8B C9B 105.3(12) . .
O1 C8B H8BA 110.7 . .
C9B C8B H8BA 110.7 . .
O1 C8B H8BB 110.7 . .
C9B C8B H8BB 110.7 . .
H8BA C8B H8BB 108.8 . .
C10B C9B C8B 112.1(12) . .
C10B C9B H9BA 109.2 . .
C8B C9B H9BA 109.2 . .
C10B C9B H9BB 109.2 . .
C8B C9B H9BB 109.2 . .
H9BA C9B H9BB 107.9 . .
C9B C10B C11B 111.3(9) . .
C9B C10B H10C 109.4 . .
C11B C10B H10C 109.4 . .
C9B C10B H10D 109.4 . .
C11B C10B H10D 109.4 . .
H10C C10B H10D 108.0 . .
C10B C11B Br1B 111.5(6) . .
C10B C11B H11C 109.3 . .
Br1B C11B H11C 109.3 . .
C10B C11B H11D 109.3 . .
Br1B C11B H11D 109.3 . .
H11C C11B H11D 108.0 . .
O2 C12 C13 101.5(11) . .
O2 C12 H12A 111.5 . .
C13 C12 H12A 111.5 . .
O2 C12 H12B 111.5 . .
C13 C12 H12B 111.5 . .
H12A C12 H12B 109.3 . .
C14 C13 C12 102.9(9) . .
C14 C13 H13A 111.2 . .
C12 C13 H13A 111.2 . .
C14 C13 H13B 111.2 . .
C12 C13 H13B 111.2 . .
H13A C13 H13B 109.1 . .
C13 C14 C15 106.6(9) . .
C13 C14 H14A 110.4 . .
C15 C14 H14A 110.4 . .
C13 C14 H14B 110.4 . .
C15 C14 H14B 110.4 . .
H14A C14 H14B 108.6 . .
C14 C15 Br2C 109.8(8) . .
C14 C15 Br2 114.2(8) . .
Br2C C15 Br2 40.7(6) . .
C14 C15 H15A 114.3 . .
Br2C C15 H15A 135.0 . .
Br2 C15 H15A 109.3 . .
C14 C15 H15B 107.7 . .
Br2C C15 H15B 66.3 . .
Br2 C15 H15B 103.5 . .
H15A C15 H15B 106.9 . .
C14 C15 H15C 109.0 . .
Br2C C15 H15C 104.1 . .
Br2 C15 H15C 64.3 . .
H15A C15 H15C 53.2 . .
H15B C15 H15C 143.1 . .
C14 C15 H15D 115.3 . .
Br2C C15 H15D 110.4 . .
Br2 C15 H15D 129.4 . .
H15A C15 H15D 57.1 . .
H15B C15 H15D 51.4 . .
H15C C15 H15D 107.5 . .
Br2C Br2 C15 69.2(4) . .
Br2C Br2 H15C 98.7 . .
C15 Br2 H15C 30.2 . .
Br2 Br2C C15 70.1(5) . .
Br2 Br2C H15B 97.7 . .
C15 Br2C H15B 30.3 . .
O2 C12B C13B 112.8(11) . .
O2 C12B H12C 109.0 . .
C13B C12B H12C 109.0 . .
O2 C12B H12D 109.0 . .
C13B C12B H12D 109.0 . .
H12C C12B H12D 107.8 . .
C14B C13B C12B 103.2(9) . .
C14B C13B H13C 111.1 . .
C12B C13B H13C 111.1 . .
C14B C13B H13D 111.1 . .
C12B C13B H13D 111.1 . .
H13C C13B H13D 109.1 . .
C15B C14B C13B 105.5(10) . .
C15B C14B H15B 47.8 . .
C13B C14B H15B 106.6 . .
C15B C14B H14C 110.6 . .
C13B C14B H14C 110.6 . .
H15B C14B H14C 141.4 . .
C15B C14B H14D 110.6 . .
C13B C14B H14D 110.6 . .
H15B C14B H14D 65.8 . .
H14C C14B H14D 108.8 . .
C14B C15B Br2B 111.4(8) . .
C14B C15B H15A 81.1 . .
Br2B C15B H15A 106.2 . .
C14B C15B H15B 66.0 . .
Br2B C15B H15B 174.6 . .
H15A C15B H15B 68.9 . .
C14B C15B H15C 79.6 . .
Br2B C15B H15C 73.5 . .
H15A C15B H15C 35.9 . .
H15B C15B H15C 101.1 . .
C14B C15B H15D 76.3 . .
Br2B C15B H15D 141.7 . .
H15A C15B H15D 36.2 . .
H15B C15B H15D 33.9 . .
H15C C15B H15D 71.2 . .
C14B C15B H15E 109.3 . .
Br2B C15B H15E 109.3 . .
H15A C15B H15E 32.8 . .
H15B C15B H15E 68.0 . .
H15C C15B H15E 60.4 . .
H15D C15B H15E 38.2 . .
C14B C15B H15F 109.3 . .
Br2B C15B H15F 109.3 . .
H15A C15B H15F 135.3 . .
H15B C15B H15F 76.1 . .
H15C C15B H15F 167.8 . .
H15D C15B H15F 102.3 . .
H15E C15B H15F 108.0 . .
C15B Br2B H15C 33.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C8B 1.30(2) .
O1 C7 1.372(8) .
O1 C8 1.68(6) .
O2 C4 1.384(8) .
O2 C12 1.414(13) .
O2 C12B 1.417(12) .
O3 C18 1.387(7) .
O3 C23 1.417(7) .
O4 C21 1.374(7) .
O4 C26 1.416(7) .
O5 C31 1.390(8) .
O5 C36 1.431(9) .
O6 C34 1.380(8) .
O6 C39 1.406(9) .
O7 C44 1.384(9) .
O7 C49 1.422(8) .
O8 C47 1.364(9) .
O8 C52 1.429(9) .
O9 C57 1.362(10) .
O9 C62 1.435(9) .
O10 C60 1.407(12) .
O10 C65B 1.435(14) .
O10 C65 1.446(12) .
O11 C69 1.376(8) .
O11 C71 1.391(9) .
C1 C59 1.520(10) .
C1 C2 1.535(10) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 C3 1.377(11) .
C2 C7 1.389(10) .
C3 C4 1.395(10) .
C3 H3 0.9500 .
C4 C5 1.383(9) .
C5 C6 1.388(8) .
C5 C16 1.510(9) .
C6 C7 1.387(9) .
C6 H6 0.9500 .
C16 C17 1.514(8) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 C18 1.381(8) .
C17 C22 1.393(8) .
C18 C19 1.377(9) .
C19 C20 1.394(8) .
C19 H19 0.9500 .
C20 C21 1.388(8) .
C20 C29 1.528(8) .
C21 C22 1.393(8) .
C22 H22 0.9500 .
C23 C24 1.517(9) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 C25 1.509(11) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 C27 1.521(9) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 C28 1.479(10) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 C30 1.523(9) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 C31 1.387(9) .
C30 C35 1.398(9) .
C31 C32 1.387(10) .
C32 C33 1.384(9) .
C32 H32 0.9500 .
C33 C34 1.388(9) .
C33 C42 1.505(10) .
C34 C35 1.392(9) .
C35 H35 0.9500 .
C36 C37 1.521(13) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 C38 1.504(18) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 C40 1.501(11) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C40 C41 1.508(13) .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C42 C43 1.512(10) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 C44 1.397(10) .
C43 C48 1.399(10) .
C44 C45 1.382(10) .
C45 C46 1.410(11) .
C45 H45 0.9500 .
C46 C47 1.410(9) .
C46 C55 1.498(9) .
C47 C48 1.381(9) .
C48 H48 0.9500 .
C49 C50 1.505(12) .
C49 H49A 0.9900 .
C49 H49B 0.9900 .
C50 C51 1.506(12) .
C50 H50A 0.9900 .
C50 H50B 0.9900 .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
C52 C53 1.537(15) .
C52 H52A 0.9900 .
C52 H52B 0.9900 .
C53 C54 1.461(19) .
C53 H53A 0.9900 .
C53 H53B 0.9900 .
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C54 H54C 0.9800 .
C55 C56 1.500(9) .
C55 H55A 0.9900 .
C55 H55B 0.9900 .
C56 C61 1.394(11) .
C56 C57 1.402(10) .
C57 C58 1.400(11) .
C58 C59 1.397(12) .
C58 H58 0.9500 .
C59 C60 1.393(12) .
C60 C61 1.383(11) .
C61 H61 0.9500 .
C62 C63 1.514(12) .
C62 H62A 0.9900 .
C62 H62B 0.9900 .
C63 C64 1.530(11) .
C63 H63A 0.9900 .
C63 H63B 0.9900 .
C64 H64A 0.9800 .
C64 H64B 0.9800 .
C64 H64C 0.9800 .
C65 C66 1.499(11) .
C65 H65A 0.9900 .
C65 H65B 0.9900 .
C66 C67 1.481(12) .
C66 H66A 0.9900 .
C66 H66B 0.9900 .
C67 H67A 0.9800 .
C67 H67B 0.9800 .
C67 H67C 0.9800 .
C65B C66B 1.494(12) .
C65B H65C 0.9900 .
C65B H65D 0.9900 .
C66B C67B 1.493(12) .
C66B H66C 0.9900 .
C66B H66D 0.9900 .
C67B H67D 0.9800 .
C67B H67E 0.9800 .
C67B H67F 0.9800 .
C68 C69 1.339(11) .
C68 C70 1.345(12) 2
C68 H68 0.9500 .
C69 C70 1.351(11) .
C70 C68 1.345(12) 2
C70 H70 0.9500 .
C71 C72 1.475(10) .
C71 H71A 0.9900 .
C71 H71B 0.9900 .
C72 C73 1.497(10) .
C72 H72A 0.9900 .
C72 H72B 0.9900 .
C73 C74 1.460(10) .
C73 H73A 0.9900 .
C73 H73B 0.9900 .
C74 Br3 1.926(8) .
C74 H74A 0.9900 .
C74 H74B 0.9900 .
C8 C9 1.546(10) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C10 1.543(10) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 C11 1.549(10) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 Br1 1.899(11) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C8B C9B 1.535(8) .
C8B H8BA 0.9900 .
C8B H8BB 0.9900 .
C9B C10B 1.526(9) .
C9B H9BA 0.9900 .
C9B H9BB 0.9900 .
C10B C11B 1.536(8) .
C10B H10C 0.9900 .
C10B H10D 0.9900 .
C11B Br1B 1.908(9) .
C11B H11C 0.9900 .
C11B H11D 0.9900 .
C12 C13 1.581(9) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 C14 1.509(9) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 C15 1.538(9) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 Br2C 1.889(11) .
C15 Br2 1.900(10) .
C15 H15A 0.9600 .
C15 H15B 0.9601 .
C15 H15C 0.9601 .
C15 H15D 0.9600 .
Br2 Br2C 1.319(16) .
Br2 H15C 1.7174 .
Br2C H15B 1.7404 .
C12B C13B 1.569(9) .
C12B H12C 0.9900 .
C12B H12D 0.9900 .
C13B C14B 1.542(9) .
C13B H13C 0.9900 .
C13B H13D 0.9900 .
C14B C15B 1.539(9) .
C14B H14C 0.9900 .
C14B H14D 0.9900 .
C15B Br2B 1.904(11) .
C15B H15B 1.2469 .
C15B H15C 1.1086 .
C15B H15E 0.9900 .
C15B H15F 0.9900 .
Br2B H15C 1.9119 .
