#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/79/2227974.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_2227974
loop_
_publ_author_name
'Zeng, Hui'
'Liu, Xin-Lin'
_publ_section_title
;
 2-(5-Bromo-2-methylphenyl)propan-2-ol
;
_journal_coeditor_code           RZ2503
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2956
_journal_paper_doi               10.1107/S1600536810042698
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C10 H13 Br O'
_chemical_formula_moiety         'C10 H13 Br O'
_chemical_formula_sum            'C10 H13 Br O'
_chemical_formula_weight         229.11
_chemical_name_systematic
;
2-(5-Bromo-2-methylphenyl)propan-2-ol
;
_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                109.51(3)
_cell_angle_beta                 103.52(3)
_cell_angle_gamma                90.70(3)
_cell_formula_units_Z            8
_cell_length_a                   12.074(2)
_cell_length_b                   12.115(2)
_cell_length_c                   15.242(3)
_cell_measurement_reflns_used    5648
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.910
_cell_measurement_theta_min      1.743
_cell_volume                     2033.4(8)
_computing_cell_refinement       'CrystalClear (Rigaku, 2007)'
_computing_data_collection       'CrystalClear (Rigaku, 2007)'
_computing_data_reduction        'CrystalClear (Rigaku, 2007)'
_computing_molecular_graphics    'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Saturn CCD area-detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0766
_diffrn_reflns_av_sigmaI/netI    0.0934
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20930
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.46
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.996
_exptl_absorpt_correction_T_max  0.5332
_exptl_absorpt_correction_T_min  0.4231
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.364
_refine_diff_density_min         -1.055
_refine_ls_extinction_coef       0.0140(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   0.941
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     450
_refine_ls_number_reflns         7162
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.941
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0489
_refine_ls_shift/su_max          0.050
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0407P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0939
_refine_ls_wR_factor_ref         0.1021
_reflns_number_gt                5048
_reflns_number_total             7162
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            rz2503.cif
_cod_data_source_block           I
_cod_original_cell_volume        2033.2(7)
_cod_database_code               2227974
_cod_database_fobs_code          2227974
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br Br1 1.20641(4) 0.55935(4) 0.04617(3) 0.04051(17) Uani d . 1 . .
Br Br2 0.34327(4) 0.53660(4) 0.47320(4) 0.04298(17) Uani d . 1 . .
Br Br3 0.48759(4) 0.22317(4) 0.56556(4) 0.04416(17) Uani d . 1 . .
Br Br4 0.46999(4) 0.38992(5) 0.06139(4) 0.05014(19) Uani d . 1 . .
O O1 0.8786(2) 0.9073(2) 0.2449(2) 0.0251(7) Uani d . 1 . .
H H1 0.9348 0.9484 0.2444 0.038 Uiso calc R 1 . .
O O2 0.0633(2) 0.0422(2) 0.2459(2) 0.0276(7) Uani d . 1 . .
H H2 0.0242 0.0981 0.2422 0.041 Uiso calc R 1 . .
O O3 0.2597(2) -0.0834(2) 0.7560(2) 0.0264(7) Uani d . 1 . .
H H3 0.2269 -0.0218 0.7606 0.040 Uiso calc R 1 . .
O O4 0.9259(2) 0.2213(2) 0.2509(2) 0.0300(7) Uani d . 1 . .
H H4 0.8695 0.1787 0.2492 0.045 Uiso calc R 1 . .
C C1 1.1312(3) 0.6251(3) 0.1462(3) 0.0216(10) Uani d . 1 . .
C C2 1.1757(3) 0.6195(3) 0.2360(3) 0.0269(10) Uani d . 1 . .
H H2A 1.2430 0.5819 0.2493 0.032 Uiso calc R 1 . .
C C3 1.1191(3) 0.6705(3) 0.3065(3) 0.0282(11) Uani d . 1 . .
H H3A 1.1490 0.6673 0.3689 0.034 Uiso calc R 1 . .
C C4 1.0203(3) 0.7263(3) 0.2901(3) 0.0214(10) Uani d . 1 . .
C C5 0.9755(3) 0.7312(3) 0.1972(3) 0.0173(9) Uani d . 1 . .
C C6 1.0333(3) 0.6798(3) 0.1268(3) 0.0202(9) Uani d . 1 . .
H H6 1.0047 0.6823 0.0640 0.024 Uiso calc R 1 . .
C C7 0.8679(3) 0.7921(3) 0.1722(3) 0.0203(9) Uani d . 1 . .
C C8 0.7608(3) 0.7233(3) 0.1740(3) 0.0279(10) Uani d . 1 . .
H H8A 0.7714 0.7149 0.2371 0.042 Uiso calc R 1 . .
H H8B 0.7490 0.6452 0.1240 0.042 Uiso calc R 1 . .
H H8C 0.6938 0.7661 0.1619 0.042 Uiso calc R 1 . .
C C9 0.8479(3) 0.8080(4) 0.0753(3) 0.0284(11) Uani d . 1 . .
H H9A 0.7817 0.8527 0.0663 0.043 Uiso calc R 1 . .
H H9B 0.8333 0.7307 0.0241 0.043 Uiso calc R 1 . .
H H9C 0.9159 0.8508 0.0729 0.043 Uiso calc R 1 . .
C C10 0.9676(4) 0.7776(4) 0.3746(3) 0.0337(11) Uani d . 1 . .
H H10A 0.8965 0.7297 0.3640 0.051 Uiso calc R 1 . .
H H10B 0.9510 0.8584 0.3806 0.051 Uiso calc R 1 . .
H H10C 1.0214 0.7778 0.4338 0.051 Uiso calc R 1 . .
C C11 0.3139(3) 0.3892(3) 0.3709(3) 0.0257(10) Uani d . 1 . .
C C12 0.3457(3) 0.3765(4) 0.2870(3) 0.0324(12) Uani d . 1 . .
H H12 0.3853 0.4397 0.2796 0.039 Uiso calc R 1 . .
C C13 0.3173(3) 0.2680(4) 0.2141(3) 0.0293(11) Uani d . 1 . .
H H13 0.3386 0.2580 0.1559 0.035 Uiso calc R 1 . .
C C14 0.2595(3) 0.1730(4) 0.2214(3) 0.0235(10) Uani d . 1 . .
C C15 0.2295(3) 0.1867(3) 0.3085(3) 0.0183(9) Uani d . 1 . .
C C16 0.2580(3) 0.2966(3) 0.3821(3) 0.0207(9) Uani d . 1 . .
H H16 0.2384 0.3076 0.4411 0.025 Uiso calc R 1 . .
C C17 0.1661(3) 0.0865(3) 0.3240(3) 0.0220(10) Uani d . 1 . .
C C18 0.2385(3) -0.0160(4) 0.3225(3) 0.0309(11) Uani d . 1 . .
H H18A 0.1957 -0.0776 0.3331 0.046 Uiso calc R 1 . .
H H18B 0.3096 0.0115 0.3735 0.046 Uiso calc R 1 . .
H H18C 0.2567 -0.0479 0.2600 0.046 Uiso calc R 1 . .
C C19 0.1280(4) 0.1253(4) 0.4174(3) 0.0323(11) Uani d . 1 . .
H H19A 0.0810 0.1911 0.4196 0.049 Uiso calc R 1 . .
H H19B 0.1955 0.1504 0.4722 0.049 Uiso calc R 1 . .
H H19C 0.0831 0.0594 0.4205 0.049 Uiso calc R 1 . .
C C20 0.2293(4) 0.0606(4) 0.1338(3) 0.0371(12) Uani d . 1 . .
H H20A 0.2312 0.0788 0.0761 0.056 Uiso calc R 1 . .
H H20B 0.1524 0.0263 0.1267 0.056 Uiso calc R 1 . .
H H20C 0.2849 0.0043 0.1421 0.056 Uiso calc R 1 . .
C C21 0.4838(3) 0.1617(4) 0.6641(3) 0.0239(10) Uani d . 1 . .
C C22 0.5489(3) 0.2199(4) 0.7562(3) 0.0259(10) Uani d . 1 . .
H H22 0.5965 0.2900 0.7710 0.031 Uiso calc R 1 . .
C C23 0.5432(3) 0.1731(4) 0.8269(3) 0.0253(10) Uani d . 1 . .
H H23 0.5887 0.2124 0.8904 0.030 Uiso calc R 1 . .
C C24 0.4740(3) 0.0717(3) 0.8092(3) 0.0211(9) Uani d . 1 . .
C C25 0.4076(3) 0.0124(3) 0.7140(3) 0.0185(9) Uani d . 1 . .
C C26 0.4141(3) 0.0585(3) 0.6426(3) 0.0219(10) Uani d . 1 . .
H H26 0.3705 0.0191 0.5785 0.026 Uiso calc R 1 . .
C C27 0.3283(3) -0.1005(3) 0.6868(3) 0.0215(10) Uani d . 1 . .
C C28 0.2452(3) -0.1334(4) 0.5874(3) 0.0329(11) Uani d . 1 . .
H H28A 0.1945 -0.2035 0.5756 0.049 Uiso calc R 1 . .
H H28B 0.2885 -0.1500 0.5383 0.049 Uiso calc R 1 . .
H H28C 0.1993 -0.0679 0.5847 0.049 Uiso calc R 1 . .
C C29 0.3978(4) -0.2032(3) 0.6918(3) 0.0315(11) Uani d . 1 . .
H H29A 0.4465 -0.1846 0.7571 0.047 Uiso calc R 1 . .
H H29B 0.4458 -0.2172 0.6462 0.047 Uiso calc R 1 . .
H H29C 0.3458 -0.2739 0.6753 0.047 Uiso calc R 1 . .
C C30 0.4746(4) 0.0326(4) 0.8945(3) 0.0331(11) Uani d . 1 . .
H H30A 0.4922 -0.0494 0.8791 0.050 Uiso calc R 1 . .
H H30B 0.3992 0.0394 0.9084 0.050 Uiso calc R 1 . .
H H30C 0.5329 0.0827 0.9509 0.050 Uiso calc R 1 . .
C C31 0.6097(3) 0.4163(4) 0.1563(3) 0.0269(10) Uani d . 1 . .
C C32 0.6225(4) 0.5019(4) 0.2444(3) 0.0348(12) Uani d . 1 . .
H H32 0.5627 0.5500 0.2583 0.042 Uiso calc R 1 . .
C C33 0.7253(4) 0.5166(4) 0.3131(3) 0.0356(12) Uani d . 1 . .
H H33 0.7355 0.5774 0.3737 0.043 Uiso calc R 1 . .
C C34 0.8145(4) 0.4461(4) 0.2972(3) 0.0268(10) Uani d . 1 . .
C C35 0.8002(3) 0.3588(3) 0.2055(3) 0.0201(9) Uani d . 1 . .
C C36 0.6960(3) 0.3454(4) 0.1365(3) 0.0225(10) Uani d . 1 . .
H H36 0.6846 0.2863 0.0748 0.027 Uiso calc R 1 . .
C C37 0.8929(3) 0.2772(4) 0.1789(3) 0.0257(10) Uani d . 1 . .
C C38 1.0005(3) 0.3467(4) 0.1813(3) 0.0326(11) Uani d . 1 . .
H H38A 1.0330 0.4019 0.2467 0.049 Uiso calc R 1 . .
H H38B 0.9808 0.3906 0.1371 0.049 Uiso calc R 1 . .
H H38C 1.0568 0.2924 0.1615 0.049 Uiso calc R 1 . .
C C39 0.8532(4) 0.1783(4) 0.0817(3) 0.0359(12) Uani d . 1 . .
H H39A 0.9139 0.1259 0.0720 0.054 Uiso calc R 1 . .
H H39B 0.8359 0.2120 0.0304 0.054 Uiso calc R 1 . .
H H39C 0.7843 0.1334 0.0802 0.054 Uiso calc R 1 . .
C C40 0.9194(4) 0.4674(4) 0.3803(3) 0.0411(13) Uani d . 1 . .
H H40A 0.9771 0.5215 0.3757 0.062 Uiso calc R 1 . .
H H40B 0.9510 0.3925 0.3775 0.062 Uiso calc R 1 . .
H H40C 0.8980 0.5020 0.4412 0.062 Uiso calc R 1 . .
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C7 O1 H1 . . 109.5 ?
C17 O2 H2 . . 109.5 ?
C27 O3 H3 . . 109.5 ?
C37 O4 H4 . . 109.5 ?
C2 C1 C6 . . 121.2(4) ?
C2 C1 Br1 . . 120.0(3) ?
C6 C1 Br1 . . 118.8(3) ?
C1 C2 C3 . . 117.7(4) ?
C1 C2 H2A . . 121.1 ?
C3 C2 H2A . . 121.1 ?
C2 C3 C4 . . 123.0(4) ?
C2 C3 H3A . . 118.5 ?
C4 C3 H3A . . 118.5 ?
C3 C4 C5 . . 118.7(4) ?
C3 C4 C10 . . 116.8(4) ?
C5 C4 C10 . . 124.5(4) ?
C6 C5 C4 . . 117.9(3) ?
C6 C5 C7 . . 119.5(3) ?
C4 C5 C7 . . 122.7(3) ?
C1 C6 C5 . . 121.6(4) ?
C1 C6 H6 . . 119.2 ?
C5 C6 H6 . . 119.2 ?
O1 C7 C9 . . 107.8(3) ?
O1 C7 C5 . . 108.8(3) ?
C9 C7 C5 . . 113.9(3) ?
O1 C7 C8 . . 106.9(3) ?
C9 C7 C8 . . 108.6(3) ?
C5 C7 C8 . . 110.6(3) ?
C7 C8 H8A . . 109.5 ?
C7 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
C7 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
C7 C9 H9A . . 109.5 ?
C7 C9 H9B . . 109.5 ?
H9A C9 H9B . . 109.5 ?
C7 C9 H9C . . 109.5 ?
H9A C9 H9C . . 109.5 ?
H9B C9 H9C . . 109.5 ?
C4 C10 H10A . . 109.5 ?
C4 C10 H10B . . 109.5 ?
H10A C10 H10B . . 109.5 ?
C4 C10 H10C . . 109.5 ?
H10A C10 H10C . . 109.5 ?
H10B C10 H10C . . 109.5 ?
C16 C11 C12 . . 121.2(4) ?
C16 C11 Br2 . . 118.3(3) ?
C12 C11 Br2 . . 120.5(3) ?
C11 C12 C13 . . 117.3(4) ?
C11 C12 H12 . . 121.3 ?
C13 C12 H12 . . 121.3 ?
C12 C13 C14 . . 123.5(4) ?
C12 C13 H13 . . 118.3 ?
C14 C13 H13 . . 118.3 ?
C13 C14 C15 . . 118.5(4) ?
C13 C14 C20 . . 117.8(4) ?
C15 C14 C20 . . 123.7(4) ?
C16 C15 C14 . . 117.9(4) ?
C16 C15 C17 . . 119.6(3) ?
C14 C15 C17 . . 122.5(4) ?
C11 C16 C15 . . 121.5(4) ?
C11 C16 H16 . . 119.2 ?
C15 C16 H16 . . 119.2 ?
O2 C17 C19 . . 106.9(3) ?
O2 C17 C18 . . 107.5(3) ?
C19 C17 C18 . . 108.2(3) ?
O2 C17 C15 . . 108.6(3) ?
C19 C17 C15 . . 113.5(3) ?
C18 C17 C15 . . 111.8(3) ?
C17 C18 H18A . . 109.5 ?
C17 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
C17 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
C17 C19 H19A . . 109.5 ?
C17 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
C17 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
C14 C20 H20A . . 109.5 ?
C14 C20 H20B . . 109.5 ?
H20A C20 H20B . . 109.5 ?
C14 C20 H20C . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 109.5 ?
C22 C21 C26 . . 120.8(4) ?
C22 C21 Br3 . . 119.6(3) ?
C26 C21 Br3 . . 119.6(3) ?
C21 C22 C23 . . 118.1(4) ?
C21 C22 H22 . . 120.9 ?
C23 C22 H22 . . 120.9 ?
C24 C23 C22 . . 123.1(4) ?
C24 C23 H23 . . 118.5 ?
C22 C23 H23 . . 118.5 ?
C23 C24 C25 . . 118.2(4) ?
C23 C24 C30 . . 117.1(4) ?
C25 C24 C30 . . 124.6(4) ?
C26 C25 C24 . . 118.8(4) ?
C26 C25 C27 . . 118.9(3) ?
C24 C25 C27 . . 122.3(3) ?
C25 C26 C21 . . 121.0(4) ?
C25 C26 H26 . . 119.5 ?
C21 C26 H26 . . 119.5 ?
O3 C27 C29 . . 107.0(3) ?
O3 C27 C28 . . 107.1(3) ?
C29 C27 C28 . . 109.5(3) ?
O3 C27 C25 . . 109.1(3) ?
C29 C27 C25 . . 110.7(3) ?
C28 C27 C25 . . 113.3(3) ?
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 ?
C27 C29 H29A . . 109.5 ?
C27 C29 H29B . . 109.5 ?
H29A C29 H29B . . 109.5 ?
C27 C29 H29C . . 109.5 ?
H29A C29 H29C . . 109.5 ?
H29B C29 H29C . . 109.5 ?
C24 C30 H30A . . 109.5 ?
C24 C30 H30B . . 109.5 ?
H30A C30 H30B . . 109.5 ?
C24 C30 H30C . . 109.5 ?
H30A C30 H30C . . 109.5 ?
H30B C30 H30C . . 109.5 ?
C32 C31 C36 . . 121.0(4) ?
C32 C31 Br4 . . 119.8(3) ?
C36 C31 Br4 . . 119.2(3) ?
C31 C32 C33 . . 118.1(4) ?
C31 C32 H32 . . 121.0 ?
C33 C32 H32 . . 121.0 ?
C32 C33 C34 . . 123.2(4) ?
C32 C33 H33 . . 118.4 ?
C34 C33 H33 . . 118.4 ?
C33 C34 C35 . . 117.9(4) ?
C33 C34 C40 . . 117.6(4) ?
C35 C34 C40 . . 124.4(4) ?
C36 C35 C34 . . 118.3(4) ?
C36 C35 C37 . . 119.0(3) ?
C34 C35 C37 . . 122.7(4) ?
C31 C36 C35 . . 121.5(4) ?
C31 C36 H36 . . 119.2 ?
C35 C36 H36 . . 119.2 ?
O4 C37 C38 . . 106.8(3) ?
O4 C37 C39 . . 106.7(3) ?
C38 C37 C39 . . 109.5(3) ?
O4 C37 C35 . . 108.4(3) ?
C38 C37 C35 . . 111.2(3) ?
C39 C37 C35 . . 113.9(3) ?
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 ?
C37 C39 H39A . . 109.5 ?
C37 C39 H39B . . 109.5 ?
H39A C39 H39B . . 109.5 ?
C37 C39 H39C . . 109.5 ?
H39A C39 H39C . . 109.5 ?
H39B C39 H39C . . 109.5 ?
C34 C40 H40A . . 109.5 ?
C34 C40 H40B . . 109.5 ?
H40A C40 H40B . . 109.5 ?
C34 C40 H40C . . 109.5 ?
H40A C40 H40C . . 109.5 ?
H40B C40 H40C . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Br1 C1 . 1.907(4) ?
Br2 C11 . 1.901(4) ?
Br3 C21 . 1.896(4) ?
Br4 C31 . 1.891(4) ?
O1 C7 . 1.445(4) ?
O1 H1 . 0.8400 ?
O2 C17 . 1.453(4) ?
O2 H2 . 0.8400 ?
O3 C27 . 1.451(4) ?
O3 H3 . 0.8400 ?
O4 C37 . 1.456(5) ?
O4 H4 . 0.8400 ?
C1 C2 . 1.374(6) ?
C1 C6 . 1.382(5) ?
C2 C3 . 1.383(5) ?
C2 H2A . 0.9500 ?
C3 C4 . 1.391(5) ?
C3 H3A . 0.9500 ?
C4 C5 . 1.414(5) ?
C4 C10 . 1.520(5) ?
C5 C6 . 1.393(5) ?
C5 C7 . 1.535(5) ?
C6 H6 . 0.9500 ?
C7 C9 . 1.517(5) ?
C7 C8 . 1.541(5) ?
C8 H8A . 0.9800 ?
C8 H8B . 0.9800 ?
C8 H8C . 0.9800 ?
C9 H9A . 0.9800 ?
C9 H9B . 0.9800 ?
C9 H9C . 0.9800 ?
C10 H10A . 0.9800 ?
C10 H10B . 0.9800 ?
C10 H10C . 0.9800 ?
C11 C16 . 1.381(5) ?
C11 C12 . 1.381(5) ?
C12 C13 . 1.383(6) ?
C12 H12 . 0.9500 ?
C13 C14 . 1.389(5) ?
C13 H13 . 0.9500 ?
C14 C15 . 1.413(5) ?
C14 C20 . 1.522(5) ?
C15 C16 . 1.400(5) ?
C15 C17 . 1.539(5) ?
C16 H16 . 0.9500 ?
C17 C19 . 1.525(5) ?
C17 C18 . 1.525(5) ?
C18 H18A . 0.9800 ?
C18 H18B . 0.9800 ?
C18 H18C . 0.9800 ?
C19 H19A . 0.9800 ?
C19 H19B . 0.9800 ?
C19 H19C . 0.9800 ?
C20 H20A . 0.9800 ?
C20 H20B . 0.9800 ?
C20 H20C . 0.9800 ?
C21 C22 . 1.376(5) ?
C21 C26 . 1.396(5) ?
C22 C23 . 1.388(5) ?
C22 H22 . 0.9500 ?
C23 C24 . 1.389(5) ?
C23 H23 . 0.9500 ?
C24 C25 . 1.417(5) ?
C24 C30 . 1.524(5) ?
C25 C26 . 1.395(5) ?
C25 C27 . 1.538(5) ?
C26 H26 . 0.9500 ?
C27 C29 . 1.522(5) ?
C27 C28 . 1.529(5) ?
C28 H28A . 0.9800 ?
C28 H28B . 0.9800 ?
C28 H28C . 0.9800 ?
C29 H29A . 0.9800 ?
C29 H29B . 0.9800 ?
C29 H29C . 0.9800 ?
C30 H30A . 0.9800 ?
C30 H30B . 0.9800 ?
C30 H30C . 0.9800 ?
C31 C32 . 1.369(6) ?
C31 C36 . 1.382(5) ?
C32 C33 . 1.390(6) ?
C32 H32 . 0.9500 ?
C33 C34 . 1.397(6) ?
C33 H33 . 0.9500 ?
C34 C35 . 1.413(5) ?
C34 C40 . 1.516(6) ?
C35 C36 . 1.407(5) ?
C35 C37 . 1.538(5) ?
C36 H36 . 0.9500 ?
C37 C38 . 1.527(5) ?
C37 C39 . 1.526(5) ?
C38 H38A . 0.9800 ?
C38 H38B . 0.9800 ?
C38 H38C . 0.9800 ?
C39 H39A . 0.9800 ?
C39 H39B . 0.9800 ?
C39 H39C . 0.9800 ?
C40 H40A . 0.9800 ?
C40 H40B . 0.9800 ?
C40 H40C . 0.9800 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O1 H1 O2 1_665 0.84 1.90 2.742(4) 178.9
O2 H2 O4 1_455 0.84 1.91 2.739(4) 170.3
O3 H3 O1 2_666 0.84 1.90 2.727(4) 166.5
O4 H4 O3 2_656 0.84 1.90 2.740(4) 179.0
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C6 C1 C2 C3 . . . . 0.0(6) ?
Br1 C1 C2 C3 . . . . 178.8(3) ?
C1 C2 C3 C4 . . . . 0.0(6) ?
C2 C3 C4 C5 . . . . 0.0(6) ?
C2 C3 C4 C10 . . . . 179.7(4) ?
C3 C4 C5 C6 . . . . -0.2(5) ?
C10 C4 C5 C6 . . . . -179.9(4) ?
C3 C4 C5 C7 . . . . -179.2(3) ?
C10 C4 C5 C7 . . . . 1.1(6) ?
C2 C1 C6 C5 . . . . -0.2(6) ?
Br1 C1 C6 C5 . . . . -178.9(3) ?
C4 C5 C6 C1 . . . . 0.2(5) ?
C7 C5 C6 C1 . . . . 179.3(3) ?
C6 C5 C7 O1 . . . . -130.5(4) ?
C4 C5 C7 O1 . . . . 48.5(5) ?
C6 C5 C7 C9 . . . . -10.3(5) ?
C4 C5 C7 C9 . . . . 168.7(4) ?
C6 C5 C7 C8 . . . . 112.4(4) ?
C4 C5 C7 C8 . . . . -68.6(5) ?
C16 C11 C12 C13 . . . . 1.1(6) ?
Br2 C11 C12 C13 . . . . -177.4(3) ?
C11 C12 C13 C14 . . . . 0.0(6) ?
C12 C13 C14 C15 . . . . -1.2(6) ?
C12 C13 C14 C20 . . . . 177.3(4) ?
C13 C14 C15 C16 . . . . 1.2(5) ?
C20 C14 C15 C16 . . . . -177.2(4) ?
C13 C14 C15 C17 . . . . -179.6(3) ?
C20 C14 C15 C17 . . . . 2.0(6) ?
C12 C11 C16 C15 . . . . -1.0(6) ?
Br2 C11 C16 C15 . . . . 177.5(3) ?
C14 C15 C16 C11 . . . . -0.2(6) ?
C17 C15 C16 C11 . . . . -179.4(4) ?
C16 C15 C17 O2 . . . . 125.9(4) ?
C14 C15 C17 O2 . . . . -53.3(5) ?
C16 C15 C17 C19 . . . . 7.1(5) ?
C14 C15 C17 C19 . . . . -172.1(4) ?
C16 C15 C17 C18 . . . . -115.7(4) ?
C14 C15 C17 C18 . . . . 65.1(5) ?
C26 C21 C22 C23 . . . . -0.1(6) ?
Br3 C21 C22 C23 . . . . 179.3(3) ?
C21 C22 C23 C24 . . . . -0.8(6) ?
C22 C23 C24 C25 . . . . 1.0(6) ?
C22 C23 C24 C30 . . . . -178.6(4) ?
C23 C24 C25 C26 . . . . -0.3(5) ?
C30 C24 C25 C26 . . . . 179.3(4) ?
C23 C24 C25 C27 . . . . -179.9(3) ?
C30 C24 C25 C27 . . . . -0.4(6) ?
C24 C25 C26 C21 . . . . -0.6(6) ?
C27 C25 C26 C21 . . . . 179.1(3) ?
C22 C21 C26 C25 . . . . 0.8(6) ?
Br3 C21 C26 C25 . . . . -178.7(3) ?
C26 C25 C27 O3 . . . . -132.1(3) ?
C24 C25 C27 O3 . . . . 47.6(5) ?
C26 C25 C27 C29 . . . . 110.5(4) ?
C24 C25 C27 C29 . . . . -69.9(5) ?
C26 C25 C27 C28 . . . . -12.9(5) ?
C24 C25 C27 C28 . . . . 166.7(4) ?
C36 C31 C32 C33 . . . . 0.8(6) ?
Br4 C31 C32 C33 . . . . 178.4(3) ?
C31 C32 C33 C34 . . . . -1.8(6) ?
C32 C33 C34 C35 . . . . 2.4(6) ?
C32 C33 C34 C40 . . . . -176.7(4) ?
C33 C34 C35 C36 . . . . -1.9(6) ?
C40 C34 C35 C36 . . . . 177.1(4) ?
C33 C34 C35 C37 . . . . 179.1(4) ?
C40 C34 C35 C37 . . . . -1.9(6) ?
C32 C31 C36 C35 . . . . -0.4(6) ?
Br4 C31 C36 C35 . . . . -178.0(3) ?
C34 C35 C36 C31 . . . . 1.0(6) ?
C37 C35 C36 C31 . . . . -180.0(4) ?
C36 C35 C37 O4 . . . . -126.0(4) ?
C34 C35 C37 O4 . . . . 53.0(5) ?
C36 C35 C37 C38 . . . . 116.8(4) ?
C34 C35 C37 C38 . . . . -64.2(5) ?
C36 C35 C37 C39 . . . . -7.4(5) ?
C34 C35 C37 C39 . . . . 171.6(4) ?
