#------------------------------------------------------------------------------
#$Date: 2018-08-23 04:06:34 +0300 (Thu, 23 Aug 2018) $
#$Revision: 210086 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/89/4028964.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4028964
loop_
_publ_author_name
'Node, Manabu'
'Ozeki, Minoru'
'Planas, Loïc'
'Nakano, Masashi'
'Takita, Hirofumi'
'Mori, Daisuke'
'Tamatani, Shinji'
'Kajimoto, Tetsuya'
_publ_section_title
;
 Efficient Asymmetric Synthesis ofabeo-Abietane-Type Diterpenoids by Using
 the Intramolecular Heck Reaction
;
_journal_coden_ASTM              JOCEAH
_journal_issue                   1
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              190
_journal_page_last               196
_journal_paper_doi               10.1021/jo901972b
_journal_volume                  75
_journal_year                    2010
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'
_chemical_formula_sum            'C22 H29 Br O2'
_chemical_formula_weight         405.37
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                100.87(6)
_cell_angle_beta                 101.46(6)
_cell_angle_gamma                71.47(8)
_cell_formula_units_Z            2
_cell_length_a                   10.700(11)
_cell_length_b                   12.304(12)
_cell_length_c                   8.209(5)
_cell_measurement_reflns_used    17
_cell_measurement_temperature    133.1
_cell_measurement_theta_max      12.1
_cell_measurement_theta_min      11.1
_cell_volume                     995.1(16)
_computing_cell_refinement       WinAFC
_computing_data_collection       WinAFC
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SHELXS97
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.102
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            9586
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.084
_exptl_absorpt_correction_T_max  0.864
_exptl_absorpt_correction_T_min  0.733
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             424.00
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.12
_refine_diff_density_min         -6.19
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  4578 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.05(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.708
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     516
_refine_ls_number_reflns         6257
_refine_ls_R_factor_gt           0.0952
_refine_ls_shift/su_max          1.4468
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0010Fo² + 3.0000σ(Fo²) + 0.5000]/(4Fo²)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1294
_reflns_number_gt                6253
_reflns_number_total             9156
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_duplicate_entry             4025126
_cod_data_source_file            jo901972bsup1.cif
_cod_data_source_block           '_ST-357'
_cod_original_cell_volume        995.0(15)
_cod_original_formula_sum        'C44 H58 Br2 O4 '
_cod_database_code               4028964
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +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
Br(1) Br -0.8275(3) -0.5410(2) -0.4170(4) 0.0230(6) Uani 1.00 1 d .
Br(2) Br -1.6807(3) -0.2567(2) 0.9001(4) 0.0284(7) Uani 1.00 1 d .
O(1) O -1.3536(17) -0.3234(13) 0.447(2) 0.026(3) Uani 1.00 1 d .
O(2) O -1.3179(16) -0.1453(12) 0.527(2) 0.022(3) Uani 1.00 1 d .
O(3) O -1.1476(15) -0.4998(13) 0.0305(19) 0.021(3) Uani 1.00 1 d .
O(4) O -1.1774(15) -0.6835(11) -0.0573(18) 0.020(3) Uani 1.00 1 d .
C(1) C -1.5650(18) -0.218(2) 0.789(2) 0.028(5) Uani 1.00 1 d .
C(2) C -1.5449(18) -0.1058(18) 0.836(2) 0.016(4) Uani 1.00 1 d .
C(3) C -1.461(2) -0.078(2) 0.750(3) 0.025(5) Uani 1.00 1 d .
C(4) C -1.405(2) -0.151(2) 0.624(2) 0.018(4) Uani 1.00 1 d .
C(5) C -1.4238(19) -0.2646(16) 0.575(2) 0.012(3) Uani 1.00 1 d .
C(6) C -1.5059(14) -0.2979(17) 0.654(2) 0.015(4) Uani 1.00 1 d .
C(7) C -1.596(2) -0.014(2) 0.955(3) 0.026(5) Uani 1.00 1 d .
C(8) C -1.5416(17) 0.0752(17) 0.957(2) 0.016(4) Uani 1.00 1 d .
C(9) C -1.4450(16) 0.0384(17) 0.829(2) 0.017(4) Uani 1.00 1 d .
C(10) C -1.298(2) -0.2454(13) 0.392(2) 0.018(4) Uani 1.00 1 d .
C(11) C -1.3856(19) -0.2004(15) 0.236(2) 0.022(4) Uani 1.00 1 d .
C(12) C -1.158(2) -0.300(2) 0.384(3) 0.044(7) Uani 1.00 1 d .
C(13) C -1.1947(17) -0.5874(12) 0.075(2) 0.011(3) Uani 1.00 1 d .
C(14) C -1.087(2) -0.666(2) -0.147(3) 0.021(5) Uani 1.00 1 d .
C(15) C -1.072(2) -0.5590(17) -0.099(2) 0.016(4) Uani 1.00 1 d .
C(16) C -0.994(2) -0.5104(14) -0.170(2) 0.022(5) Uani 1.00 1 d .
C(17) C -0.942(2) -0.582(2) -0.295(2) 0.031(6) Uani 1.00 1 d .
C(18) C -0.947(2) -0.6975(19) -0.349(2) 0.020(5) Uani 1.00 1 d .
C(19) C -1.0304(19) -0.7382(17) -0.274(2) 0.011(4) Uani 1.00 1 d .
C(20) C -1.0251(15) -0.8610(14) -0.349(2) 0.010(3) Uani 1.00 1 d .
C(21) C -0.9325(17) -0.8847(16) -0.483(2) 0.015(3) Uani 1.00 1 d .
C(22) C -0.894(2) -0.7932(18) -0.481(2) 0.016(4) Uani 1.00 1 d .
C(23) C -0.984(2) -0.3898(19) -0.105(2) 0.037(6) Uani 1.00 1 d .
C(24) C -0.890(2) -0.391(2) 0.065(3) 0.036(6) Uani 1.00 1 d .
C(25) C -1.109(2) -0.2990(16) -0.096(3) 0.035(5) Uani 1.00 1 d .
C(26) C -1.5249(15) -0.421(2) 0.600(2) 0.023(5) Uani 1.00 1 d .
C(27) C -1.392(2) -0.5160(18) 0.594(2) 0.025(4) Uani 1.00 1 d .
C(28) C -1.614(2) -0.428(2) 0.427(3) 0.040(6) Uani 1.00 1 d .
C(29) C -1.109(2) -0.6335(17) 0.236(2) 0.042(6) Uani 1.00 1 d .
C(30) C -1.346(2) -0.529(2) 0.091(2) 0.027(4) Uani 1.00 1 d .
C(31) C -0.8361(15) -1.1037(14) -0.530(2) 0.032(4) Uani 1.00 1 d .
C(32) C -0.8412(17) -0.9886(16) -0.746(2) 0.033(4) Uani 1.00 1 d .
C(33) C -1.054(2) -1.0011(16) -0.694(2) 0.024(5) Uani 1.00 1 d .
C(34) C -0.9127(19) -0.9948(19) -0.606(2) 0.023(4) Uani 1.00 1 d .
C(35) C -1.4945(18) 0.1289(18) 0.710(2) 0.024(4) Uani 1.00 1 d .
C(36) C -1.5134(15) 0.2531(13) 0.7999(19) 0.026(3) Uani 1.00 1 d .
C(37) C -1.6068(13) 0.2828(12) 0.9298(19) 0.023(3) Uani 1.00 1 d .
C(38) C -1.5758(19) 0.1949(16) 1.057(2) 0.016(4) Uani 1.00 1 d .
C(39) C -1.3000(16) 0.0279(16) 0.902(2) 0.026(4) Uani 1.00 1 d .
C(40) C -1.6995(17) 0.2214(14) 1.142(2) 0.033(4) Uani 1.00 1 d .
C(41) C -1.457(2) 0.212(2) 1.187(3) 0.043(7) Uani 1.00 1 d .
C(42) C -1.1643(16) -0.8659(17) -0.444(2) 0.025(4) Uani 1.00 1 d .
C(43) C -1.1510(14) -0.9835(13) -0.5595(18) 0.023(3) Uani 1.00 1 d .
C(44) C -0.9754(16) -0.9404(16) -0.208(2) 0.017(3) Uani 1.00 1 d .
H(1) H -1.66(2) -0.027(19) 1.00(2) -0.07(7) Uiso 1.00 1 c .
H(2) H -0.806(13) -0.800(11) -0.556(16) 0.05(3) Uiso 1.00 1 c .
H(3) H -1.3552 -0.2505 0.1393 0.028 Uiso 1.00 1 c R
H(4) H -1.3812 -0.1250 0.2317 0.028 Uiso 1.00 1 c R
H(5) H -1.4752 -0.1972 0.2376 0.028 Uiso 1.00 1 c R
H(6) H -1.1071 -0.2823 0.4886 0.056 Uiso 1.00 1 c R
H(7) H -1.1325 -0.2720 0.2986 0.056 Uiso 1.00 1 c R
H(8) H -1.1413 -0.3815 0.3580 0.056 Uiso 1.00 1 c R
H(9) H -0.9409 -0.3766 0.1537 0.048 Uiso 1.00 1 c R
H(10) H -0.8468 -0.3329 0.0781 0.048 Uiso 1.00 1 c R
H(11) H -0.8252 -0.4646 0.0679 0.048 Uiso 1.00 1 c R
H(12) H -1.1373 -0.2676 -0.1991 0.038 Uiso 1.00 1 c R
H(13) H -1.0963 -0.2398 -0.0073 0.038 Uiso 1.00 1 c R
H(14) H -1.1744 -0.3297 -0.0761 0.038 Uiso 1.00 1 c R
H(15) H -1.3672 -0.5288 0.4859 0.032 Uiso 1.00 1 c R
H(16) H -1.4009 -0.5854 0.6188 0.032 Uiso 1.00 1 c R
H(17) H -1.3252 -0.4928 0.6754 0.032 Uiso 1.00 1 c R
H(18) H -1.7043 -0.4066 0.4424 0.050 Uiso 1.00 1 c R
H(19) H -1.5887 -0.5043 0.3699 0.050 Uiso 1.00 1 c R
H(20) H -1.6024 -0.3760 0.3620 0.050 Uiso 1.00 1 c R
H(21) H -1.0359 -0.6979 0.2066 0.053 Uiso 1.00 1 c R
H(22) H -1.1612 -0.6566 0.2958 0.053 Uiso 1.00 1 c R
H(23) H -1.0756 -0.5743 0.3046 0.053 Uiso 1.00 1 c R
H(24) H -1.3543 -0.4937 0.2035 0.036 Uiso 1.00 1 c R
H(25) H -1.3917 -0.5865 0.0628 0.036 Uiso 1.00 1 c R
H(26) H -1.3831 -0.4725 0.0175 0.036 Uiso 1.00 1 c R
H(27) H -0.7436 -1.1189 -0.5317 0.038 Uiso 1.00 1 c R
H(28) H -0.8652 -1.1668 -0.5920 0.038 Uiso 1.00 1 c R
H(29) H -0.8513 -1.0940 -0.4169 0.038 Uiso 1.00 1 c R
H(30) H -0.9051 -0.9565 -0.8357 0.041 Uiso 1.00 1 c R
H(31) H -0.7900 -1.0641 -0.7855 0.041 Uiso 1.00 1 c R
H(32) H -0.7840 -0.9411 -0.7040 0.041 Uiso 1.00 1 c R
H(33) H -1.2845 0.0139 1.0152 0.032 Uiso 1.00 1 c R
H(34) H -1.2816 0.0979 0.8978 0.032 Uiso 1.00 1 c R
H(35) H -1.2435 -0.0343 0.8387 0.032 Uiso 1.00 1 c R
H(36) H -1.7768 0.2558 1.0681 0.040 Uiso 1.00 1 c R
H(37) H -1.6919 0.2733 1.2422 0.040 Uiso 1.00 1 c R
H(38) H -1.7067 0.1517 1.1674 0.040 Uiso 1.00 1 c R
H(39) H -1.4607 0.1880 1.2894 0.059 Uiso 1.00 1 c R
H(40) H -1.4599 0.2909 1.2061 0.059 Uiso 1.00 1 c R
H(41) H -1.3763 0.1663 1.1468 0.059 Uiso 1.00 1 c R
H(42) H -0.8810 -0.9699 -0.1954 0.019 Uiso 1.00 1 c R
H(43) H -1.0133 -1.0029 -0.2372 0.019 Uiso 1.00 1 c R
H(44) H -1.0014 -0.8968 -0.1054 0.019 Uiso 1.00 1 c R
H(45) H -1.4316 0.1133 0.6357 0.031 Uiso 1.00 1 c R
H(46) H -1.5777 0.1234 0.6481 0.031 Uiso 1.00 1 c R
H(47) H -1.4291 0.2611 0.8544 0.033 Uiso 1.00 1 c R
H(48) H -1.5496 0.3053 0.7190 0.033 Uiso 1.00 1 c R
H(49) H -1.6037 0.3555 0.9923 0.025 Uiso 1.00 1 c R
H(50) H -1.6943 0.2891 0.8714 0.025 Uiso 1.00 1 c R
H(51) H -1.0904 -0.9421 -0.7647 0.026 Uiso 1.00 1 c R
H(52) H -1.0456 -1.0745 -0.7604 0.026 Uiso 1.00 1 c R
H(53) H -1.2218 -0.8582 -0.3654 0.032 Uiso 1.00 1 c R
H(54) H -1.2006 -0.8045 -0.5104 0.032 Uiso 1.00 1 c R
H(55) H -1.2366 -0.9854 -0.6174 0.028 Uiso 1.00 1 c R
H(56) H -1.1160 -1.0445 -0.4923 0.028 Uiso 1.00 1 c R
H(57) H -1.5690 -0.4348 0.6798 0.030 Uiso 1.00 1 c R
H(58) H -0.9404 -0.3714 -0.1821 0.054 Uiso 1.00 1 c R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
O O 0.011 0.006
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Br Br -0.290 2.459
;
International Tables for Crystallography
(1992, 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_publ_flag
C(5) O(1) C(10) 108.7(15) yes
C(4) O(2) C(10) 110.4(18) yes
C(13) O(3) C(15) 104.2(15) yes
C(13) O(4) C(14) 103.9(16) yes
Br(2) C(1) C(2) 118.3(14) yes
Br(2) C(1) C(6) 119.8(18) yes
C(2) C(1) C(6) 122(2) yes
C(1) C(2) C(3) 117.5(18) yes
C(1) C(2) C(7) 131(2) yes
C(3) C(2) C(7) 111(2) yes
C(2) C(3) C(4) 122(2) yes
C(2) C(3) C(9) 108.5(19) yes
C(4) C(3) C(9) 129(2) yes
O(2) C(4) C(3) 133(2) yes
O(2) C(4) C(5) 105.8(17) yes
C(3) C(4) C(5) 121(2) yes
O(1) C(5) C(4) 110(2) yes
O(1) C(5) C(6) 129.8(19) yes
C(4) C(5) C(6) 120.0(17) yes
C(1) C(6) C(5) 117.5(19) yes
C(1) C(6) C(26) 123.1(19) yes
C(5) C(6) C(26) 119.3(15) yes
C(2) C(7) C(8) 109(2) yes
C(7) C(8) C(9) 109.5(17) yes
C(7) C(8) C(38) 128(2) yes
C(9) C(8) C(38) 123(2) yes
C(3) C(9) C(8) 101.8(19) yes
C(3) C(9) C(35) 113.6(17) yes
C(3) C(9) C(39) 110.6(14) yes
C(8) C(9) C(35) 106.1(14) yes
C(8) C(9) C(39) 115.3(15) yes
C(35) C(9) C(39) 109.3(18) yes
O(1) C(10) O(2) 102.9(16) yes
O(1) C(10) C(11) 109.4(17) yes
O(1) C(10) C(12) 109.6(17) yes
O(2) C(10) C(11) 105.9(12) yes
O(2) C(10) C(12) 110.7(17) yes
C(11) C(10) C(12) 117(2) yes
O(3) C(13) O(4) 107.9(16) yes
O(3) C(13) C(29) 110.3(16) yes
O(3) C(13) C(30) 106.3(14) yes
O(4) C(13) C(29) 106.9(12) yes
O(4) C(13) C(30) 111.2(15) yes
C(29) C(13) C(30) 114.0(18) yes
O(4) C(14) C(15) 110.9(19) yes
O(4) C(14) C(19) 127(2) yes
C(15) C(14) C(19) 122(2) yes
O(3) C(15) C(14) 110(2) yes
O(3) C(15) C(16) 124.1(18) yes
C(14) C(15) C(16) 126(2) yes
C(15) C(16) C(17) 111(2) yes
C(15) C(16) C(23) 121.1(19) yes
C(17) C(16) C(23) 128(2) yes
Br(1) C(17) C(16) 121(2) yes
Br(1) C(17) C(18) 111.8(16) yes
C(16) C(17) C(18) 127(2) yes
C(17) C(18) C(19) 118.0(19) yes
C(17) C(18) C(22) 137(2) yes
C(19) C(18) C(22) 105(2) yes
C(14) C(19) C(18) 116(2) yes
C(14) C(19) C(20) 134(2) yes
C(18) C(19) C(20) 110.3(16) yes
C(19) C(20) C(21) 101.8(16) yes
C(19) C(20) C(42) 109.9(13) yes
C(19) C(20) C(44) 109.6(14) yes
C(21) C(20) C(42) 107.1(14) yes
C(21) C(20) C(44) 116.2(12) yes
C(42) C(20) C(44) 111.6(16) yes
C(20) C(21) C(22) 110.0(16) yes
C(20) C(21) C(34) 120.2(19) yes
C(22) C(21) C(34) 129(2) yes
C(18) C(22) C(21) 113(2) yes
C(16) C(23) C(24) 109.4(18) yes
C(16) C(23) C(25) 116(2) yes
C(24) C(23) C(25) 111.6(18) yes
C(6) C(26) C(27) 112.3(16) yes
C(6) C(26) C(28) 110.8(19) yes
C(27) C(26) C(28) 109.7(17) yes
C(34) C(33) C(43) 111.2(16) yes
C(21) C(34) C(31) 114.6(15) yes
C(21) C(34) C(32) 111(2) yes
C(21) C(34) C(33) 107.0(14) yes
C(31) C(34) C(32) 108.0(14) yes
C(31) C(34) C(33) 110.8(19) yes
C(32) C(34) C(33) 105.3(16) yes
C(9) C(35) C(36) 113.5(15) yes
C(35) C(36) C(37) 111.8(16) yes
C(36) C(37) C(38) 116.3(11) yes
C(8) C(38) C(37) 106.8(15) yes
C(8) C(38) C(40) 112.8(18) yes
C(8) C(38) C(41) 110.9(15) yes
C(37) C(38) C(40) 107.8(13) yes
C(37) C(38) C(41) 108.2(19) yes
C(40) C(38) C(41) 110.2(17) yes
C(20) C(42) C(43) 109.7(12) yes
C(33) C(43) C(42) 111.3(15) yes
C(2) C(7) H(1) 111(14) no
C(8) C(7) H(1) 139(15) no
C(10) C(11) H(3) 109.5(17) no
C(10) C(11) H(4) 109.4(19) no
C(10) C(11) H(5) 110(2) no
H(3) C(11) H(4) 109(2) no
H(3) C(11) H(5) 109(2) no
H(4) C(11) H(5) 109(2) no
C(10) C(12) H(6) 109(2) no
C(10) C(12) H(7) 109(2) no
C(10) C(12) H(8) 110(3) no
H(6) C(12) H(7) 109(4) no
H(6) C(12) H(8) 109(3) no
H(7) C(12) H(8) 109(3) no
C(18) C(22) H(2) 126(6) no
C(21) C(22) H(2) 120(6) no
C(16) C(23) H(58) 106.2 no
C(24) C(23) H(58) 106.3 no
C(25) C(23) H(58) 106.5 no
C(23) C(24) H(9) 109(2) no
C(23) C(24) H(10) 109(2) no
C(23) C(24) H(11) 110(2) no
H(9) C(24) H(10) 109(3) no
H(9) C(24) H(11) 109(3) no
H(10) C(24) H(11) 109(3) no
C(23) C(25) H(12) 109(2) no
C(23) C(25) H(13) 109(2) no
C(23) C(25) H(14) 110(2) no
H(12) C(25) H(13) 109(2) no
H(12) C(25) H(14) 109(3) no
H(13) C(25) H(14) 109(3) no
C(6) C(26) H(57) 108(2) no
C(27) C(26) H(57) 108(2) no
C(28) C(26) H(57) 108(2) no
C(26) C(27) H(15) 110(2) no
C(26) C(27) H(16) 109(2) no
C(26) C(27) H(17) 109(2) no
H(15) C(27) H(16) 109(2) no
H(15) C(27) H(17) 109(3) no
H(16) C(27) H(17) 109(2) no
C(26) C(28) H(18) 109(2) no
C(26) C(28) H(19) 110(2) no
C(26) C(28) H(20) 109(2) no
H(18) C(28) H(19) 109(3) no
H(18) C(28) H(20) 109(3) no
H(19) C(28) H(20) 109(3) no
C(13) C(29) H(21) 109(2) no
C(13) C(29) H(22) 109(2) no
C(13) C(29) H(23) 109(2) no
H(21) C(29) H(22) 109(3) no
H(21) C(29) H(23) 109(3) no
H(22) C(29) H(23) 109(3) no
C(13) C(30) H(24) 110(2) no
C(13) C(30) H(25) 109(2) no
C(13) C(30) H(26) 109(2) no
H(24) C(30) H(25) 109(3) no
H(24) C(30) H(26) 109(3) no
H(25) C(30) H(26) 109(3) no
C(34) C(31) H(27) 109(2) no
C(34) C(31) H(28) 109.5(17) no
C(34) C(31) H(29) 109.5(16) no
H(27) C(31) H(28) 109.5(19) no
H(27) C(31) H(29) 109(2) no
H(28) C(31) H(29) 109(2) no
C(34) C(32) H(30) 109(2) no
C(34) C(32) H(31) 110(2) no
C(34) C(32) H(32) 109.5(19) no
H(30) C(32) H(31) 109(2) no
H(30) C(32) H(32) 109(2) no
H(31) C(32) H(32) 109(2) no
C(34) C(33) H(51) 109(2) no
C(34) C(33) H(52) 109(2) no
C(43) C(33) H(51) 109(2) no
C(43) C(33) H(52) 109(2) no
H(51) C(33) H(52) 109(2) no
C(9) C(35) H(45) 108(2) no
C(9) C(35) H(46) 109(2) no
C(36) C(35) H(45) 108(2) no
C(36) C(35) H(46) 108.4(19) no
H(45) C(35) H(46) 109(2) no
C(35) C(36) H(47) 108.8(15) no
C(35) C(36) H(48) 109.0(16) no
C(37) C(36) H(47) 108.9(16) no
C(37) C(36) H(48) 108.9(15) no
H(47) C(36) H(48) 109(2) no
C(36) C(37) H(49) 107.7(18) no
C(36) C(37) H(50) 107.7(16) no
C(38) C(37) H(49) 107.8(17) no
C(38) C(37) H(50) 107.8(19) no
H(49) C(37) H(50) 109.5(16) no
C(9) C(39) H(33) 109(2) no
C(9) C(39) H(34) 109.4(18) no
C(9) C(39) H(35) 109.6(19) no
H(33) C(39) H(34) 109(2) no
H(33) C(39) H(35) 109(2) no
H(34) C(39) H(35) 109(2) no
C(38) C(40) H(36) 109(2) no
C(38) C(40) H(37) 109(2) no
C(38) C(40) H(38) 109.5(17) no
H(36) C(40) H(37) 109(2) no
H(36) C(40) H(38) 109(2) no
H(37) C(40) H(38) 109(2) no
C(38) C(41) H(39) 110(3) no
C(38) C(41) H(40) 109(2) no
C(38) C(41) H(41) 109(2) no
H(39) C(41) H(40) 109(3) no
H(39) C(41) H(41) 109(3) no
H(40) C(41) H(41) 109(4) no
C(20) C(42) H(53) 109.4(18) no
C(20) C(42) H(54) 109(2) no
C(43) C(42) H(53) 109(2) no
C(43) C(42) H(54) 109.5(18) no
H(53) C(42) H(54) 109(2) no
C(33) C(43) H(55) 109.0(17) no
C(33) C(43) H(56) 109.0(15) no
C(42) C(43) H(55) 109.0(14) no
C(42) C(43) H(56) 109.1(15) no
H(55) C(43) H(56) 109(2) no
C(20) C(44) H(42) 109(2) no
C(20) C(44) H(43) 109.5(18) no
C(20) C(44) H(44) 109.5(19) no
H(42) C(44) H(43) 109(2) no
H(42) C(44) H(44) 109(2) no
H(43) C(44) H(44) 109(2) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Br(1) C(17) 1.95(2) yes
Br(2) C(1) 1.89(2) yes
O(1) C(5) 1.37(2) yes
O(1) C(10) 1.45(3) yes
O(2) C(4) 1.36(3) yes
O(2) C(10) 1.48(2) yes
O(3) C(13) 1.46(2) yes
O(3) C(15) 1.41(2) yes
O(4) C(13) 1.44(2) yes
O(4) C(14) 1.41(3) yes
C(1) C(2) 1.43(3) yes
C(1) C(6) 1.44(2) yes
C(2) C(3) 1.40(3) yes
C(2) C(7) 1.39(2) yes
C(3) C(4) 1.33(3) yes
C(3) C(9) 1.50(3) yes
C(4) C(5) 1.45(3) yes
C(5) C(6) 1.38(3) yes
C(6) C(26) 1.56(3) yes
C(7) C(8) 1.40(3) yes
C(8) C(9) 1.53(2) yes
C(8) C(38) 1.51(2) yes
C(9) C(35) 1.52(3) yes
C(9) C(39) 1.52(2) yes
C(10) C(11) 1.51(2) yes
C(10) C(12) 1.45(3) yes
C(13) C(29) 1.54(2) yes
C(13) C(30) 1.57(2) yes
C(14) C(15) 1.35(3) yes
C(14) C(19) 1.35(2) yes
C(15) C(16) 1.43(3) yes
C(16) C(17) 1.31(3) yes
C(16) C(23) 1.51(3) yes
C(17) C(18) 1.42(3) yes
C(18) C(19) 1.43(3) yes
C(18) C(22) 1.49(2) yes
C(19) C(20) 1.51(2) yes
C(20) C(21) 1.55(2) yes
C(20) C(42) 1.55(2) yes
C(20) C(44) 1.56(2) yes
C(21) C(22) 1.31(3) yes
C(21) C(34) 1.51(2) yes
C(23) C(24) 1.55(3) yes
C(23) C(25) 1.45(3) yes
C(31) C(34) 1.51(2) yes
C(32) C(34) 1.53(3) yes
C(33) C(34) 1.55(3) yes
C(33) C(43) 1.61(3) yes
C(35) C(36) 1.54(2) yes
C(36) C(37) 1.52(2) yes
C(37) C(38) 1.56(2) yes
C(38) C(40) 1.53(2) yes
C(38) C(41) 1.53(3) yes
C(42) C(43) 1.55(2) yes
C(11) H(3) 0.95(2) no
C(11) H(4) 0.95(2) no
C(11) H(5) 0.95(3) no
C(12) H(6) 0.95(3) no
C(12) H(7) 0.95(4) no
C(12) H(8) 0.95(3) no
C(23) H(58) 0.950 no
C(24) H(9) 0.95(4) no
C(24) H(10) 0.95(4) no
C(24) H(11) 0.95(3) no
C(25) H(12) 0.95(3) no
C(25) H(13) 0.95(3) no
C(25) H(14) 0.95(4) no
C(26) H(57) 0.95(3) no
C(27) H(15) 0.95(3) no
C(27) H(16) 0.95(3) no
C(27) H(17) 0.95(3) no
C(28) H(18) 0.95(3) no
C(28) H(19) 0.95(3) no
C(28) H(20) 0.95(4) no
C(29) H(21) 0.95(3) no
C(29) H(22) 0.95(4) no
C(29) H(23) 0.95(3) no
C(30) H(24) 0.95(3) no
C(30) H(25) 0.95(4) no
C(30) H(26) 0.95(3) no
C(31) H(27) 0.95(2) no
C(31) H(28) 0.95(2) no
C(31) H(29) 0.95(2) no
C(32) H(30) 0.95(2) no
C(32) H(31) 0.95(2) no
C(32) H(32) 0.95(2) no
C(33) H(51) 0.95(3) no
C(33) H(52) 0.95(2) no
C(35) H(45) 0.95(3) no
C(35) H(46) 0.95(2) no
C(36) H(47) 0.95(2) no
C(36) H(48) 0.95(2) no
C(37) H(49) 0.95(2) no
C(37) H(50) 0.950(19) no
C(39) H(33) 0.95(2) no
C(39) H(34) 0.95(3) no
C(39) H(35) 0.95(2) no
C(40) H(36) 0.95(2) no
C(40) H(37) 0.95(2) no
C(40) H(38) 0.95(2) no
C(41) H(39) 0.95(4) no
C(41) H(40) 0.95(4) no
C(41) H(41) 0.95(3) no
C(42) H(53) 0.95(2) no
C(42) H(54) 0.95(2) no
C(43) H(55) 0.95(2) no
C(43) H(56) 0.95(2) no
C(44) H(42) 0.95(2) no
C(44) H(43) 0.95(3) no
C(44) H(44) 0.95(2) no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
Br(1) C(28) 3.56(3) 1_654
O(1) C(27) 3.02(3) .
O(1) C(28) 3.38(3) .
O(1) C(30) 3.48(2) .
O(2) C(43) 3.31(2) 1_566
O(3) C(12) 3.42(3) .
C(5) C(27) 3.03(3) .
C(5) C(28) 3.21(3) .
C(6) C(27) 2.57(2) .
C(6) C(28) 2.56(3) .
C(7) C(11) 3.50(2) 1_556
C(11) C(7) 3.50(2) 1_554
C(12) O(3) 3.42(3) .
C(22) C(29) 3.36(2) 1_554
C(26) C(27) 1.53(2) .
C(26) C(28) 1.55(3) .
C(27) O(1) 3.02(3) .
C(27) C(5) 3.03(3) .
C(27) C(6) 2.57(2) .
C(27) C(26) 1.53(2) .
C(27) C(28) 2.52(2) .
C(28) Br(1) 3.56(3) 1_456
C(28) O(1) 3.38(3) .
C(28) C(5) 3.21(3) .
C(28) C(6) 2.56(3) .
C(28) C(26) 1.55(3) .
C(28) C(27) 2.52(2) .
C(29) C(22) 3.36(2) 1_556
C(30) O(1) 3.48(2) .
C(43) O(2) 3.31(2) 1_544
Br(1) H(2) 3.13(13) .
Br(1) H(18) 2.92(3) 1_654
Br(1) H(19) 3.55(3) 1_654
Br(1) H(23) 3.22(2) 1_554
Br(1) H(37) 3.501(17) 1_643
Br(1) H(48) 3.093(13) 1_644
Br(1) H(50) 3.261(15) 1_644
Br(1) H(57) 3.32(2) 1_654
Br(2) H(1) 2.9(2) .
Br(2) H(5) 3.299(18) 1_556
Br(2) H(10) 2.96(3) 1_456
Br(2) H(26) 3.53(2) 1_556
Br(2) H(29) 3.445(16) 1_466
Br(2) H(31) 3.282(16) 1_467
Br(2) H(58) 3.399 1_456
O(1) H(12) 3.44(2) 1_556
O(1) H(15) 2.66(3) .
O(1) H(17) 2.96(3) .
O(1) H(20) 2.86(3) .
O(1) H(24) 2.61(2) .
O(2) H(12) 2.96(2) 1_556
O(2) H(55) 2.90(2) 1_566
O(2) H(56) 2.85(2) 1_566
O(3) H(3) 3.25(2) .
O(3) H(7) 3.25(3) .
O(3) H(8) 2.80(3) .
O(3) H(17) 3.15(2) 1_554
O(4) H(16) 3.33(2) 1_554
O(4) H(17) 3.32(2) 1_554
O(4) H(34) 3.16(2) 1_544
O(4) H(47) 2.91(2) 1_544
C(1) H(1) 2.7(2) .
C(1) H(3) 3.28(2) 1_556
C(1) H(27) 3.13(2) 1_466
C(1) H(29) 3.24(2) 1_466
C(2) H(1) 1.9(2) .
C(2) H(3) 3.30(2) 1_556
C(2) H(4) 3.38(2) 1_556
C(2) H(5) 3.55(3) 1_556
C(2) H(27) 3.34(2) 1_466
C(2) H(29) 3.49(2) 1_466
C(2) H(42) 3.43(2) 1_466
C(3) H(1) 3.1(2) .
C(3) H(12) 3.51(2) 1_556
C(3) H(27) 3.53(2) 1_466
C(4) H(12) 2.98(2) 1_556
C(4) H(27) 3.52(2) 1_466
C(5) H(12) 3.25(3) 1_556
C(5) H(14) 3.53(2) 1_556
C(5) H(15) 3.08(2) .
C(5) H(17) 2.89(3) .
C(5) H(20) 2.83(3) .
C(5) H(27) 3.35(2) 1_466
C(6) H(15) 2.97(2) .
C(6) H(16) 3.33(2) .
C(6) H(17) 2.57(2) .
C(6) H(18) 2.96(3) .
C(6) H(19) 3.32(3) .
C(6) H(20) 2.55(2) .
C(6) H(27) 3.13(2) 1_466
C(7) H(1) 0.9(2) .
C(7) H(3) 3.57(2) 1_556
C(7) H(4) 3.07(2) 1_556
C(7) H(5) 3.33(3) 1_556
C(7) H(31) 3.50(3) 1_467
C(7) H(32) 3.58(3) 1_467
C(7) H(42) 2.97(2) 1_466
C(8) H(1) 2.2(2) .
C(8) H(4) 3.46(2) 1_556
C(9) H(1) 3.3(2) .
C(10) H(12) 3.47(3) 1_556
C(10) H(24) 3.33(3) .
C(10) H(55) 3.48(2) 1_566
C(10) H(56) 3.50(2) 1_566
C(11) H(1) 3.51(19) 1_554
C(11) H(14) 3.56(3) .
C(11) H(24) 3.48(3) .
C(11) H(26) 3.48(3) .
C(11) H(55) 3.42(2) 1_566
C(12) H(9) 3.08(4) .
C(12) H(12) 3.34(3) 1_556
C(12) H(23) 3.18(3) .
C(12) H(24) 3.59(4) .
C(12) H(56) 3.26(3) 1_566
C(13) H(8) 3.21(3) .
C(13) H(17) 3.56(2) 1_554
C(13) H(47) 3.60(2) 1_544
C(14) H(16) 3.46(2) 1_554
C(14) H(17) 3.06(2) 1_554
C(14) H(36) 3.37(2) 1_644
C(15) H(17) 2.93(2) 1_554
C(15) H(36) 3.45(2) 1_644
C(16) H(17) 3.47(3) 1_554
C(16) H(50) 3.37(2) 1_644
C(17) H(2) 3.24(12) .
C(17) H(23) 3.32(3) 1_554
C(17) H(50) 2.85(2) 1_644
C(18) H(2) 2.40(13) .
C(18) H(21) 3.58(3) 1_554
C(18) H(22) 3.35(3) 1_554
C(18) H(23) 3.32(3) 1_554
C(18) H(36) 3.60(2) 1_644
C(18) H(50) 2.91(2) 1_644
C(19) H(2) 3.48(15) .
C(19) H(36) 3.49(2) 1_644
C(20) H(2) 3.48(16) .
C(21) H(2) 2.17(17) .
C(21) H(21) 3.53(3) 1_554
C(21) H(22) 3.60(2) 1_554
C(22) H(2) 1.20(15) .
C(22) H(21) 2.95(3) 1_554
C(22) H(22) 3.22(2) 1_554
C(22) H(23) 3.35(2) 1_554
C(22) H(46) 3.23(2) 1_644
C(22) H(50) 3.43(2) 1_644
C(24) H(7) 3.32(3) .
C(24) H(18) 3.33(3) 1_655
C(24) H(20) 3.56(3) 1_655
C(24) H(28) 3.58(2) 1_566
C(25) H(3) 3.41(3) .
C(25) H(6) 3.46(4) 1_554
C(25) H(7) 3.25(4) .
C(25) H(35) 3.21(2) 1_554
C(26) H(15) 2.05(2) .
C(26) H(16) 2.05(2) .
C(26) H(17) 2.05(2) .
C(26) H(18) 2.07(2) .
C(26) H(19) 2.07(3) .
C(26) H(20) 2.07(3) .
C(26) H(26) 3.55(3) 1_556
C(27) H(18) 3.26(2) .
C(27) H(19) 2.49(3) .
C(27) H(20) 2.96(3) .
C(27) H(24) 3.38(3) .
C(27) H(26) 3.40(3) 1_556
C(27) H(48) 3.55(3) 1_545
C(27) H(54) 3.53(2) 1_556
C(27) H(57) 2.04(2) .
C(28) H(10) 3.51(3) 1_455
C(28) H(11) 3.39(3) 1_455
C(28) H(15) 2.52(2) .
C(28) H(16) 2.89(3) .
C(28) H(17) 3.30(2) .
C(28) H(24) 3.43(3) .
C(28) H(27) 3.58(3) 1_466
C(28) H(28) 3.48(2) 1_466
C(28) H(57) 2.05(3) .
C(29) H(2) 3.54(12) 1_556
C(29) H(8) 3.00(3) .
C(29) H(15) 3.54(3) .
C(30) H(3) 3.35(3) .
C(30) H(8) 3.47(3) .
C(30) H(15) 3.29(3) .
C(30) H(17) 3.59(3) 1_554
C(30) H(40) 3.20(4) 1_544
C(30) H(47) 3.18(3) 1_544
C(30) H(49) 3.38(3) 1_544
C(31) H(18) 3.52(3) 1_644
C(31) H(20) 3.56(2) 1_644
C(32) H(1) 3.0(2) 1_643
C(32) H(2) 2.63(14) .
C(32) H(21) 3.57(2) 1_554
C(32) H(38) 2.83(3) 1_643
C(32) H(44) 3.31(2) 1_554
C(33) H(33) 3.06(2) 1_543
C(33) H(41) 3.55(3) 1_543
C(34) H(2) 2.90(16) .
C(35) H(2) 3.55(12) 1_466
C(35) H(53) 3.16(3) 1_566
C(36) H(16) 3.31(3) 1_565
C(36) H(25) 3.03(2) 1_566
C(36) H(53) 3.42(2) 1_566
C(37) H(11) 3.39(2) 1_466
C(37) H(25) 3.12(3) 1_566
C(38) H(1) 3.1(2) .
C(39) H(12) 3.51(2) 1_556
C(39) H(13) 3.45(2) 1_556
C(39) H(43) 3.37(2) 1_566
C(39) H(51) 3.22(2) 1_567
C(39) H(52) 3.58(2) 1_567
C(39) H(53) 3.18(3) 1_566
C(40) H(1) 3.0(2) .
C(40) H(2) 3.02(15) 1_467
C(40) H(21) 3.54(3) 1_466
C(40) H(32) 3.00(3) 1_467
C(41) H(19) 3.49(3) 1_566
C(41) H(25) 3.17(4) 1_566
C(41) H(54) 3.29(2) 1_567
C(41) H(55) 3.21(2) 1_567
C(42) H(16) 3.59(2) 1_554
C(42) H(34) 3.45(3) 1_544
C(42) H(39) 3.43(2) 1_543
C(42) H(45) 3.15(3) 1_544
C(43) H(4) 3.46(2) 1_544
C(43) H(7) 3.48(3) 1_544
C(43) H(33) 3.50(2) 1_543
C(43) H(39) 3.45(2) 1_543
C(43) H(41) 3.40(2) 1_543
C(43) H(45) 3.45(2) 1_544
C(44) H(1) 3.4(2) 1_644
C(44) H(30) 3.03(2) 1_556
C(44) H(34) 3.42(2) 1_544
C(44) H(35) 3.52(3) 1_544
H(1) Br(2) 2.9(2) .
H(1) C(1) 2.7(2) .
H(1) C(2) 1.9(2) .
H(1) C(3) 3.1(2) .
H(1) C(7) 0.9(2) .
H(1) C(8) 2.2(2) .
H(1) C(9) 3.3(2) .
H(1) C(11) 3.51(19) 1_556
H(1) C(32) 3.0(2) 1_467
H(1) C(38) 3.1(2) .
H(1) C(40) 3.0(2) .
H(1) C(44) 3.4(2) 1_466
H(1) H(4) 3.22(19) 1_556
H(1) H(5) 3.1(2) 1_556
H(1) H(30) 3.0(2) 1_467
H(1) H(31) 2.6(2) 1_467
H(1) H(32) 2.9(2) 1_467
H(1) H(36) 3.3(2) .
H(1) H(38) 2.3(2) .
H(1) H(42) 2.5(2) 1_466
H(1) H(44) 3.5(2) 1_466
H(2) Br(1) 3.13(13) .
H(2) C(17) 3.24(12) .
H(2) C(18) 2.40(13) .
H(2) C(19) 3.48(15) .
H(2) C(20) 3.48(16) .
H(2) C(21) 2.17(17) .
H(2) C(22) 1.20(15) .
H(2) C(29) 3.54(12) 1_554
H(2) C(32) 2.63(14) .
H(2) C(34) 2.90(16) .
H(2) C(35) 3.55(12) 1_644
H(2) C(40) 3.02(15) 1_643
H(2) H(21) 2.92(12) 1_554
H(2) H(23) 3.49(12) 1_554
H(2) H(30) 2.96(13) .
H(2) H(31) 3.40(13) .
H(2) H(32) 1.90(13) .
H(2) H(36) 3.38(14) 1_643
H(2) H(37) 2.67(16) 1_643
H(2) H(38) 2.59(14) 1_643
H(2) H(46) 2.67(11) 1_644
H(2) H(50) 3.55(12) 1_644
H(3) O(3) 3.25(2) .
H(3) C(1) 3.28(2) 1_554
H(3) C(2) 3.30(2) 1_554
H(3) C(7) 3.57(2) 1_554
H(3) C(25) 3.41(3) .
H(3) C(30) 3.35(3) .
H(3) H(13) 3.28(3) .
H(3) H(14) 2.71(3) .
H(3) H(24) 3.13(3) .
H(3) H(26) 2.81(3) .
H(4) C(2) 3.38(2) 1_554
H(4) C(7) 3.07(2) 1_554
H(4) C(8) 3.46(2) 1_554
H(4) C(43) 3.46(2) 1_566
H(4) H(1) 3.22(19) 1_554
H(4) H(33) 3.19(3) 1_554
H(4) H(55) 2.65(2) 1_566
H(4) H(56) 3.54(2) 1_566
H(5) Br(2) 3.299(18) 1_554
H(5) C(2) 3.55(3) 1_554
H(5) C(7) 3.33(3) 1_554
H(5) H(1) 3.1(2) 1_554
H(5) H(20) 3.32(4) .
H(5) H(24) 3.44(3) .
H(5) H(26) 3.46(2) .
H(5) H(27) 3.53(2) 1_466
H(5) H(31) 3.23(2) 1_466
H(6) C(25) 3.46(4) 1_556
H(6) H(9) 3.39(4) .
H(6) H(12) 2.61(4) 1_556
H(6) H(23) 3.56(3) .
H(6) H(28) 3.54(3) 1_566
H(6) H(56) 2.87(3) 1_566
H(6) H(58) 3.106 1_556
H(7) O(3) 3.25(3) .
H(7) C(24) 3.32(3) .
H(7) C(25) 3.25(4) .
H(7) C(43) 3.48(3) 1_566
H(7) H(9) 2.45(3) .
H(7) H(13) 2.73(4) .
H(7) H(14) 3.00(3) .
H(7) H(23) 3.58(3) .
H(7) H(28) 3.40(3) 1_566
H(7) H(52) 3.01(4) 1_566
H(7) H(55) 3.32(3) 1_566
H(7) H(56) 3.03(3) 1_566
H(8) O(3) 2.80(3) .
H(8) C(13) 3.21(3) .
H(8) C(29) 3.00(3) .
H(8) C(30) 3.47(3) .
H(8) H(9) 2.99(4) .
H(8) H(22) 3.40(3) .
H(8) H(23) 2.23(3) .
H(8) H(24) 2.98(4) .
H(9) C(12) 3.08(4) .
H(9) H(6) 3.39(4) .
H(9) H(7) 2.45(3) .
H(9) H(8) 2.99(4) .
H(9) H(18) 3.08(3) 1_655
H(9) H(28) 3.21(2) 1_566
H(9) H(52) 3.50(3) 1_566
H(10) Br(2) 2.96(3) 1_654
H(10) C(28) 3.51(3) 1_655
H(10) H(18) 3.23(3) 1_655
H(10) H(20) 3.12(3) 1_655
H(10) H(28) 3.07(2) 1_566
H(10) H(31) 3.49(3) 1_566
H(10) H(52) 3.41(2) 1_566
H(11) C(28) 3.39(3) 1_655
H(11) C(37) 3.39(2) 1_644
H(11) H(18) 3.13(3) 1_655
H(11) H(19) 3.16(3) 1_655
H(11) H(20) 3.33(3) 1_655
H(11) H(36) 3.31(3) 1_644
H(11) H(37) 3.53(3) 1_644
H(11) H(49) 2.76(2) 1_644
H(11) H(50) 3.18(2) 1_644
H(12) O(1) 3.44(2) 1_554
H(12) O(2) 2.96(2) 1_554
H(12) C(3) 3.51(2) 1_554
H(12) C(4) 2.98(2) 1_554
H(12) C(5) 3.25(3) 1_554
H(12) C(10) 3.47(3) 1_554
H(12) C(12) 3.34(3) 1_554
H(12) C(39) 3.51(2) 1_554
H(12) H(6) 2.61(4) 1_554
H(12) H(33) 3.59(2) 1_554
H(12) H(35) 2.71(2) 1_554
H(13) C(39) 3.45(2) 1_554
H(13) H(3) 3.28(3) .
H(13) H(7) 2.73(4) .
H(13) H(33) 3.13(2) 1_554
H(13) H(35) 2.89(2) 1_554
H(13) H(52) 2.69(3) 1_566
H(14) C(5) 3.53(2) 1_554
H(14) C(11) 3.56(3) .
H(14) H(3) 2.71(3) .
H(14) H(7) 3.00(3) .
H(14) H(17) 3.16(3) 1_554
H(15) O(1) 2.66(3) .
H(15) C(5) 3.08(2) .
H(15) C(6) 2.97(2) .
H(15) C(26) 2.05(2) .
H(15) C(28) 2.52(2) .
H(15) C(29) 3.54(3) .
H(15) C(30) 3.29(3) .
H(15) H(16) 1.55(3) .
H(15) H(17) 1.55(2) .
H(15) H(18) 3.41(2) .
H(15) H(19) 2.32(3) .
H(15) H(20) 2.76(2) .
H(15) H(22) 2.83(3) .
H(15) H(23) 3.56(3) .
H(15) H(24) 2.47(3) .
H(15) H(25) 3.39(3) .
H(15) H(40) 3.12(3) 1_544
H(15) H(54) 3.29(2) 1_556
H(15) H(57) 2.76(2) .
H(16) O(4) 3.33(2) 1_556
H(16) C(6) 3.33(2) .
H(16) C(14) 3.46(2) 1_556
H(16) C(26) 2.05(2) .
H(16) C(28) 2.89(3) .
H(16) C(36) 3.31(3) 1_545
H(16) C(42) 3.59(2) 1_556
H(16) H(15) 1.55(3) .
H(16) H(17) 1.55(3) .
H(16) H(18) 3.50(2) .
H(16) H(19) 2.66(3) .
H(16) H(20) 3.53(3) .
H(16) H(26) 3.30(3) 1_556
H(16) H(40) 3.47(3) 1_544
H(16) H(47) 3.06(3) 1_545
H(16) H(48) 2.70(3) 1_545
H(16) H(53) 3.31(2) 1_556
H(16) H(54) 3.02(2) 1_556
H(16) H(57) 2.19(2) .
H(17) O(1) 2.96(3) .
H(17) O(3) 3.15(2) 1_556
H(17) O(4) 3.32(2) 1_556
H(17) C(5) 2.89(3) .
H(17) C(6) 2.57(2) .
H(17) C(13) 3.56(2) 1_556
H(17) C(14) 3.06(2) 1_556
H(17) C(15) 2.93(2) 1_556
H(17) C(16) 3.47(3) 1_556
H(17) C(26) 2.05(2) .
H(17) C(28) 3.30(2) .
H(17) C(30) 3.59(3) 1_556
H(17) H(14) 3.16(3) 1_556
H(17) H(15) 1.55(2) .
H(17) H(16) 1.55(3) .
H(17) H(19) 3.40(3) .
H(17) H(26) 2.94(3) 1_556
H(17) H(57) 2.48(2) .
H(18) Br(1) 2.92(3) 1_456
H(18) C(6) 2.96(3) .
H(18) C(24) 3.33(3) 1_455
H(18) C(26) 2.07(2) .
H(18) C(27) 3.26(2) .
H(18) C(31) 3.52(3) 1_466
H(18) H(9) 3.08(3) 1_455
H(18) H(10) 3.23(3) 1_455
H(18) H(11) 3.13(3) 1_455
H(18) H(15) 3.41(2) .
H(18) H(16) 3.50(2) .
H(18) H(19) 1.55(3) .
H(18) H(20) 1.55(4) .
H(18) H(27) 3.40(3) 1_466
H(18) H(28) 2.94(3) 1_466
H(18) H(57) 2.20(3) .
H(19) Br(1) 3.55(3) 1_456
H(19) C(6) 3.32(3) .
H(19) C(26) 2.07(3) .
H(19) C(27) 2.49(3) .
H(19) C(41) 3.49(3) 1_544
H(19) H(11) 3.16(3) 1_455
H(19) H(15) 2.32(3) .
H(19) H(16) 2.66(3) .
H(19) H(17) 3.40(3) .
H(19) H(18) 1.55(3) .
H(19) H(20) 1.55(4) .
H(19) H(24) 3.13(4) .
H(19) H(25) 3.41(3) .
H(19) H(37) 3.19(3) 1_544
H(19) H(39) 3.57(3) 1_544
H(19) H(40) 2.70(3) 1_544
H(19) H(49) 3.25(2) 1_544
H(19) H(57) 2.52(3) .
H(20) O(1) 2.86(3) .
H(20) C(5) 2.83(3) .
H(20) C(6) 2.55(2) .
H(20) C(24) 3.56(3) 1_455
H(20) C(26) 2.07(3) .
H(20) C(27) 2.96(3) .
H(20) C(31) 3.56(2) 1_466
H(20) H(5) 3.32(4) .
H(20) H(10) 3.12(3) 1_455
H(20) H(11) 3.33(3) 1_455
H(20) H(15) 2.76(2) .
H(20) H(16) 3.53(3) .
H(20) H(18) 1.55(4) .
H(20) H(19) 1.55(4) .
H(20) H(24) 3.01(3) .
H(20) H(27) 3.08(3) 1_466
H(20) H(28) 3.18(2) 1_466
H(20) H(57) 2.76(3) .
H(21) C(18) 3.58(3) 1_556
H(21) C(21) 3.53(3) 1_556
H(21) C(22) 2.95(3) 1_556
H(21) C(32) 3.57(2) 1_556
H(21) C(40) 3.54(3) 1_644
H(21) H(2) 2.92(12) 1_556
H(21) H(30) 3.02(2) 1_556
H(21) H(32) 3.42(2) 1_556
H(21) H(36) 3.05(3) 1_644
H(21) H(37) 3.54(3) 1_644
H(21) H(38) 3.47(3) 1_644
H(21) H(51) 3.29(3) 1_556
H(22) C(18) 3.35(3) 1_556
H(22) C(21) 3.60(2) 1_556
H(22) C(22) 3.22(2) 1_556
H(22) H(8) 3.40(3) .
H(22) H(15) 2.83(3) .
H(22) H(40) 3.37(4) 1_544
H(22) H(41) 3.55(4) 1_544
H(22) H(51) 3.31(2) 1_556
H(22) H(54) 2.80(3) 1_556
H(23) Br(1) 3.22(2) 1_556
H(23) C(12) 3.18(3) .
H(23) C(17) 3.32(3) 1_556
H(23) C(18) 3.32(3) 1_556
H(23) C(22) 3.35(2) 1_556
H(23) H(2) 3.49(12) 1_556
H(23) H(6) 3.56(3) .
H(23) H(7) 3.58(3) .
H(23) H(8) 2.23(3) .
H(23) H(15) 3.56(3) .
H(24) O(1) 2.61(2) .
H(24) C(10) 3.33(3) .
H(24) C(11) 3.48(3) .
H(24) C(12) 3.59(4) .
H(24) C(27) 3.38(3) .
H(24) C(28) 3.43(3) .
H(24) H(3) 3.13(3) .
H(24) H(5) 3.44(3) .
H(24) H(8) 2.98(4) .
H(24) H(15) 2.47(3) .
H(24) H(19) 3.13(4) .
H(24) H(20) 3.01(3) .
H(24) H(40) 3.20(4) 1_544
H(25) C(36) 3.03(2) 1_544
H(25) C(37) 3.12(3) 1_544
H(25) C(41) 3.17(4) 1_544
H(25) H(15) 3.39(3) .
H(25) H(19) 3.41(3) .
H(25) H(40) 2.43(4) 1_544
H(25) H(41) 3.19(4) 1_544
H(25) H(47) 2.37(2) 1_544
H(25) H(48) 3.27(2) 1_544
H(25) H(49) 2.52(3) 1_544
H(26) Br(2) 3.53(2) 1_554
H(26) C(11) 3.48(3) .
H(26) C(26) 3.55(3) 1_554
H(26) C(27) 3.40(3) 1_554
H(26) H(3) 2.81(3) .
H(26) H(5) 3.46(2) .
H(26) H(16) 3.30(3) 1_554
H(26) H(17) 2.94(3) 1_554
H(26) H(47) 3.45(3) 1_544
H(26) H(49) 3.59(3) 1_544
H(26) H(57) 3.09(2) 1_554
H(27) C(1) 3.13(2) 1_644
H(27) C(2) 3.34(2) 1_644
H(27) C(3) 3.53(2) 1_644
H(27) C(4) 3.52(2) 1_644
H(27) C(5) 3.35(2) 1_644
H(27) C(6) 3.13(2) 1_644
H(27) C(28) 3.58(3) 1_644
H(27) H(5) 3.53(2) 1_644
H(27) H(18) 3.40(3) 1_644
H(27) H(20) 3.08(3) 1_644
H(28) C(24) 3.58(2) 1_544
H(28) C(28) 3.48(2) 1_644
H(28) H(6) 3.54(3) 1_544
H(28) H(7) 3.40(3) 1_544
H(28) H(9) 3.21(2) 1_544
H(28) H(10) 3.07(2) 1_544
H(28) H(18) 2.94(3) 1_644
H(28) H(20) 3.18(2) 1_644
H(29) Br(2) 3.445(16) 1_644
H(29) C(1) 3.24(2) 1_644
H(29) C(2) 3.49(2) 1_644
H(30) C(44) 3.03(2) 1_554
H(30) H(1) 3.0(2) 1_643
H(30) H(2) 2.96(13) .
H(30) H(21) 3.02(2) 1_554
H(30) H(36) 3.58(3) 1_643
H(30) H(38) 2.84(3) 1_643
H(30) H(42) 2.98(2) 1_554
H(30) H(43) 3.27(2) 1_554
H(30) H(44) 2.39(2) 1_554
H(31) Br(2) 3.282(16) 1_643
H(31) C(7) 3.50(3) 1_643
H(31) H(1) 2.6(2) 1_643
H(31) H(2) 3.40(13) .
H(31) H(5) 3.23(2) 1_644
H(31) H(10) 3.49(3) 1_544
H(31) H(38) 3.17(3) 1_643
H(32) C(7) 3.58(3) 1_643
H(32) C(40) 3.00(3) 1_643
H(32) H(1) 2.9(2) 1_643
H(32) H(2) 1.90(13) .
H(32) H(21) 3.42(2) 1_554
H(32) H(36) 3.35(3) 1_643
H(32) H(37) 3.22(3) 1_643
H(32) H(38) 2.12(3) 1_643
H(32) H(46) 3.40(2) 1_644
H(33) C(33) 3.06(2) 1_567
H(33) C(43) 3.50(2) 1_567
H(33) H(4) 3.19(3) 1_556
H(33) H(12) 3.59(2) 1_556
H(33) H(13) 3.13(2) 1_556
H(33) H(51) 2.59(2) 1_567
H(33) H(52) 2.87(2) 1_567
H(33) H(55) 2.96(2) 1_567
H(34) O(4) 3.16(2) 1_566
H(34) C(42) 3.45(3) 1_566
H(34) C(44) 3.42(2) 1_566
H(34) H(43) 3.08(2) 1_566
H(34) H(44) 3.02(2) 1_566
H(34) H(51) 3.12(2) 1_567
H(34) H(53) 2.56(3) 1_566
H(35) C(25) 3.21(2) 1_556
H(35) C(44) 3.52(3) 1_566
H(35) H(12) 2.71(2) 1_556
H(35) H(13) 2.89(2) 1_556
H(35) H(43) 2.81(2) 1_566
H(35) H(44) 3.44(2) 1_566
H(35) H(51) 3.50(2) 1_567
H(35) H(52) 3.57(2) 1_567
H(35) H(53) 3.07(3) 1_566
H(35) H(56) 3.24(2) 1_566
H(36) C(14) 3.37(2) 1_466
H(36) C(15) 3.45(2) 1_466
H(36) C(18) 3.60(2) 1_466
H(36) C(19) 3.49(2) 1_466
H(36) H(1) 3.3(2) .
H(36) H(2) 3.38(14) 1_467
H(36) H(11) 3.31(3) 1_466
H(36) H(21) 3.05(3) 1_466
H(36) H(30) 3.58(3) 1_467
H(36) H(32) 3.35(3) 1_467
H(36) H(42) 3.52(2) 1_466
H(36) H(44) 3.44(2) 1_466
H(37) Br(1) 3.501(17) 1_467
H(37) H(2) 2.67(16) 1_467
H(37) H(11) 3.53(3) 1_466
H(37) H(19) 3.19(3) 1_566
H(37) H(21) 3.54(3) 1_466
H(37) H(32) 3.22(3) 1_467
H(38) C(32) 2.83(3) 1_467
H(38) H(1) 2.3(2) .
H(38) H(2) 2.59(14) 1_467
H(38) H(21) 3.47(3) 1_466
H(38) H(30) 2.84(3) 1_467
H(38) H(31) 3.17(3) 1_467
H(38) H(32) 2.12(3) 1_467
H(38) H(42) 3.53(2) 1_466
H(39) C(42) 3.43(2) 1_567
H(39) C(43) 3.45(2) 1_567
H(39) H(19) 3.57(3) 1_566
H(39) H(45) 3.08(3) 1_556
H(39) H(53) 3.42(2) 1_567
H(39) H(54) 2.96(3) 1_567
H(39) H(55) 2.74(2) 1_567
H(40) C(30) 3.20(4) 1_566
H(40) H(15) 3.12(3) 1_566
H(40) H(16) 3.47(3) 1_566
H(40) H(19) 2.70(3) 1_566
H(40) H(22) 3.37(4) 1_566
H(40) H(24) 3.20(4) 1_566
H(40) H(25) 2.43(4) 1_566
H(40) H(54) 3.30(2) 1_567
H(41) C(33) 3.55(3) 1_567
H(41) C(43) 3.40(2) 1_567
H(41) H(22) 3.55(4) 1_566
H(41) H(25) 3.19(4) 1_566
H(41) H(51) 2.92(3) 1_567
H(41) H(54) 3.09(2) 1_567
H(41) H(55) 2.81(3) 1_567
H(42) C(2) 3.43(2) 1_644
H(42) C(7) 2.97(2) 1_644
H(42) H(1) 2.5(2) 1_644
H(42) H(30) 2.98(2) 1_556
H(42) H(36) 3.52(2) 1_644
H(42) H(38) 3.53(2) 1_644
H(43) C(39) 3.37(2) 1_544
H(43) H(30) 3.27(2) 1_556
H(43) H(34) 3.08(2) 1_544
H(43) H(35) 2.81(2) 1_544
H(44) C(32) 3.31(2) 1_556
H(44) H(1) 3.5(2) 1_644
H(44) H(30) 2.39(2) 1_556
H(44) H(34) 3.02(2) 1_544
H(44) H(35) 3.44(2) 1_544
H(44) H(36) 3.44(2) 1_644
H(44) H(51) 3.32(3) 1_556
H(45) C(42) 3.15(3) 1_566
H(45) C(43) 3.45(2) 1_566
H(45) H(39) 3.08(3) 1_554
H(45) H(53) 2.38(3) 1_566
H(45) H(54) 3.43(3) 1_566
H(45) H(55) 3.05(2) 1_566
H(45) H(56) 3.57(2) 1_566
H(46) C(22) 3.23(2) 1_466
H(46) H(2) 2.67(11) 1_466
H(46) H(32) 3.40(2) 1_466
H(47) O(4) 2.91(2) 1_566
H(47) C(13) 3.60(2) 1_566
H(47) C(30) 3.18(3) 1_566
H(47) H(16) 3.06(3) 1_565
H(47) H(25) 2.37(2) 1_566
H(47) H(26) 3.45(3) 1_566
H(47) H(53) 2.98(2) 1_566
H(48) Br(1) 3.093(13) 1_466
H(48) C(27) 3.55(3) 1_565
H(48) H(16) 2.70(3) 1_565
H(48) H(25) 3.27(2) 1_566
H(48) H(53) 3.58(2) 1_566
H(48) H(57) 3.21(3) 1_565
H(49) C(30) 3.38(3) 1_566
H(49) H(11) 2.76(2) 1_466
H(49) H(19) 3.25(2) 1_566
H(49) H(25) 2.52(3) 1_566
H(49) H(26) 3.59(3) 1_566
H(50) Br(1) 3.261(15) 1_466
H(50) C(16) 3.37(2) 1_466
H(50) C(17) 2.85(2) 1_466
H(50) C(18) 2.91(2) 1_466
H(50) C(22) 3.43(2) 1_466
H(50) H(2) 3.55(12) 1_466
H(50) H(11) 3.18(2) 1_466
H(51) C(39) 3.22(2) 1_543
H(51) H(21) 3.29(3) 1_554
H(51) H(22) 3.31(2) 1_554
H(51) H(33) 2.59(2) 1_543
H(51) H(34) 3.12(2) 1_543
H(51) H(35) 3.50(2) 1_543
H(51) H(41) 2.92(3) 1_543
H(51) H(44) 3.32(3) 1_554
H(52) C(39) 3.58(2) 1_543
H(52) H(7) 3.01(4) 1_544
H(52) H(9) 3.50(3) 1_544
H(52) H(10) 3.41(2) 1_544
H(52) H(13) 2.69(3) 1_544
H(52) H(33) 2.87(2) 1_543
H(52) H(35) 3.57(2) 1_543
H(53) C(35) 3.16(3) 1_544
H(53) C(36) 3.42(2) 1_544
H(53) C(39) 3.18(3) 1_544
H(53) H(16) 3.31(2) 1_554
H(53) H(34) 2.56(3) 1_544
H(53) H(35) 3.07(3) 1_544
H(53) H(39) 3.42(2) 1_543
H(53) H(45) 2.38(3) 1_544
H(53) H(47) 2.98(2) 1_544
H(53) H(48) 3.58(2) 1_544
H(54) C(27) 3.53(2) 1_554
H(54) C(41) 3.29(2) 1_543
H(54) H(15) 3.29(2) 1_554
H(54) H(16) 3.02(2) 1_554
H(54) H(22) 2.80(3) 1_554
H(54) H(39) 2.96(3) 1_543
H(54) H(40) 3.30(2) 1_543
H(54) H(41) 3.09(2) 1_543
H(54) H(45) 3.43(3) 1_544
H(55) O(2) 2.90(2) 1_544
H(55) C(10) 3.48(2) 1_544
H(55) C(11) 3.42(2) 1_544
H(55) C(41) 3.21(2) 1_543
H(55) H(4) 2.65(2) 1_544
H(55) H(7) 3.32(3) 1_544
H(55) H(33) 2.96(2) 1_543
H(55) H(39) 2.74(2) 1_543
H(55) H(41) 2.81(3) 1_543
H(55) H(45) 3.05(2) 1_544
H(56) O(2) 2.85(2) 1_544
H(56) C(10) 3.50(2) 1_544
H(56) C(12) 3.26(3) 1_544
H(56) H(4) 3.54(2) 1_544
H(56) H(6) 2.87(3) 1_544
H(56) H(7) 3.03(3) 1_544
H(56) H(35) 3.24(2) 1_544
H(56) H(45) 3.57(2) 1_544
H(57) Br(1) 3.32(2) 1_456
H(57) C(27) 2.04(2) .
H(57) C(28) 2.05(3) .
H(57) H(15) 2.76(2) .
H(57) H(16) 2.19(2) .
H(57) H(17) 2.48(2) .
H(57) H(18) 2.20(3) .
H(57) H(19) 2.52(3) .
H(57) H(20) 2.76(3) .
H(57) H(26) 3.09(2) 1_556
H(57) H(48) 3.21(3) 1_545
H(58) Br(2) 3.399 1_654
H(58) H(6) 3.106 1_554
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
C(5) O(1) C(10) O(2) 12.8(18)
C(5) O(1) C(10) C(11) -99.4(16)
C(5) O(1) C(10) C(12) 130.6(18)
C(10) O(1) C(5) C(4) -7(2)
C(10) O(1) C(5) C(6) 171.7(17)
C(4) O(2) C(10) O(1) -14.6(18)
C(4) O(2) C(10) C(11) 100.2(19)
C(4) O(2) C(10) C(12) -132(2)
C(10) O(2) C(4) C(3) -174(2)
C(10) O(2) C(4) C(5) 10.5(19)
C(13) O(3) C(15) C(14) 9(2)
C(13) O(3) C(15) C(16) -173.0(18)
C(15) O(3) C(13) O(4) -15.8(17)
C(15) O(3) C(13) C(29) 100.7(16)
C(15) O(3) C(13) C(30) -135.2(15)
C(13) O(4) C(14) C(15) -12(2)
C(13) O(4) C(14) C(19) 173.6(19)
C(14) O(4) C(13) O(3) 16.9(17)
C(14) O(4) C(13) C(29) -102(2)
C(14) O(4) C(13) C(30) 133.1(18)
Br(2) C(1) C(2) C(3) -178.7(14)
Br(2) C(1) C(2) C(7) 0(2)
Br(2) C(1) C(6) C(5) 179.0(12)
Br(2) C(1) C(6) C(26) -4(2)
C(2) C(1) C(6) C(5) 3(2)
C(2) C(1) C(6) C(26) 179.6(12)
C(6) C(1) C(2) C(3) -2(2)
C(6) C(1) C(2) C(7) 176.7(19)
C(1) C(2) C(3) C(4) 2(3)
C(1) C(2) C(3) C(9) -175.1(15)
C(1) C(2) C(7) C(8) 177.7(19)
C(3) C(2) C(7) C(8) -3(2)
C(7) C(2) C(3) C(4) -177(2)
C(7) C(2) C(3) C(9) 6(2)
C(2) C(3) C(4) O(2) -177(2)
C(2) C(3) C(4) C(5) -2(3)
C(2) C(3) C(9) C(8) -6(2)
C(2) C(3) C(9) C(35) -119(2)
C(2) C(3) C(9) C(39) 117.4(19)
C(4) C(3) C(9) C(8) 178(2)
C(4) C(3) C(9) C(35) 64(2)
C(4) C(3) C(9) C(39) -59(3)
C(9) C(3) C(4) O(2) -1(3)
C(9) C(3) C(4) C(5) 174.3(19)
O(2) C(4) C(5) O(1) -2(2)
O(2) C(4) C(5) C(6) 178.8(15)
C(3) C(4) C(5) O(1) -178.5(18)
C(3) C(4) C(5) C(6) 2(2)
O(1) C(5) C(6) C(1) 178.6(17)
O(1) C(5) C(6) C(26) 1(2)
C(4) C(5) C(6) C(1) -3(2)
C(4) C(5) C(6) C(26) -179.7(12)
C(1) C(6) C(26) C(27) -127.2(18)
C(1) C(6) C(26) C(28) 110(2)
C(5) C(6) C(26) C(27) 50(2)
C(5) C(6) C(26) C(28) -73.2(19)
C(2) C(7) C(8) C(9) -1(2)
C(2) C(7) C(8) C(38) 175.0(18)
C(7) C(8) C(9) C(3) 4(2)
C(7) C(8) C(9) C(35) 122.8(18)
C(7) C(8) C(9) C(39) -116(2)
C(7) C(8) C(38) C(37) -128(2)
C(7) C(8) C(38) C(40) -10(2)
C(7) C(8) C(38) C(41) 114(2)
C(9) C(8) C(38) C(37) 47(2)
C(9) C(8) C(38) C(40) 165.2(15)
C(9) C(8) C(38) C(41) -71(2)
C(38) C(8) C(9) C(3) -172.1(16)
C(38) C(8) C(9) C(35) -53(2)
C(38) C(8) C(9) C(39) 68(2)
C(3) C(9) C(35) C(36) 164.4(17)
C(8) C(9) C(35) C(36) 53(2)
C(39) C(9) C(35) C(36) -71.4(19)
O(4) C(14) C(15) O(3) 2(2)
O(4) C(14) C(15) C(16) -176.3(18)
O(4) C(14) C(19) C(18) 177.4(18)
O(4) C(14) C(19) C(20) -9(3)
C(15) C(14) C(19) C(18) 3(2)
C(15) C(14) C(19) C(20) 177.0(19)
C(19) C(14) C(15) O(3) 176.9(18)
C(19) C(14) C(15) C(16) -2(3)
O(3) C(15) C(16) C(17) -175.8(18)
O(3) C(15) C(16) C(23) 2(3)
C(14) C(15) C(16) C(17) 2(3)
C(14) C(15) C(16) C(23) -179.7(15)
C(15) C(16) C(17) Br(1) -179.2(14)
C(15) C(16) C(17) C(18) -6(3)
C(15) C(16) C(23) C(24) 75(2)
C(15) C(16) C(23) C(25) -52(2)
C(17) C(16) C(23) C(24) -107(2)
C(17) C(16) C(23) C(25) 125(2)
C(23) C(16) C(17) Br(1) 3(3)
C(23) C(16) C(17) C(18) 176(2)
Br(1) C(17) C(18) C(19) -177.9(13)
Br(1) C(17) C(18) C(22) -5(3)
C(16) C(17) C(18) C(19) 8(3)
C(16) C(17) C(18) C(22) -179(2)
C(17) C(18) C(19) C(14) -6(2)
C(17) C(18) C(19) C(20) 178.7(16)
C(17) C(18) C(22) C(21) -177(2)
C(19) C(18) C(22) C(21) -3(2)
C(22) C(18) C(19) C(14) 178.6(17)
C(22) C(18) C(19) C(20) 4(2)
C(14) C(19) C(20) C(21) -176(2)
C(14) C(19) C(20) C(42) 70(2)
C(14) C(19) C(20) C(44) -53(2)
C(18) C(19) C(20) C(21) -2.5(18)
C(18) C(19) C(20) C(42) -115.8(18)
C(18) C(19) C(20) C(44) 121.2(16)
C(19) C(20) C(21) C(22) 0.3(13)
C(19) C(20) C(21) C(34) -172.2(15)
C(19) C(20) C(42) C(43) 165.0(16)
C(21) C(20) C(42) C(43) 55(2)
C(42) C(20) C(21) C(22) 115.7(17)
C(42) C(20) C(21) C(34) -57(2)
C(44) C(20) C(21) C(22) -118.7(18)
C(44) C(20) C(21) C(34) 69(2)
C(44) C(20) C(42) C(43) -73.2(18)
C(20) C(21) C(22) C(18) 2(2)
C(20) C(21) C(34) C(31) -69(2)
C(20) C(21) C(34) C(32) 168.7(14)
C(20) C(21) C(34) C(33) 54(2)
C(22) C(21) C(34) C(31) 120(2)
C(22) C(21) C(34) C(32) -2(2)
C(22) C(21) C(34) C(33) -116(2)
C(34) C(21) C(22) C(18) 173.5(17)
C(34) C(33) C(43) C(42) 58.0(18)
C(43) C(33) C(34) C(21) -51(2)
C(43) C(33) C(34) C(31) 74.5(18)
C(43) C(33) C(34) C(32) -169.0(14)
C(9) C(35) C(36) C(37) -56.0(18)
C(35) C(36) C(37) C(38) 50.2(17)
C(36) C(37) C(38) C(8) -42.9(19)
C(36) C(37) C(38) C(40) -164.4(13)
C(36) C(37) C(38) C(41) 76.5(18)
C(20) C(42) C(43) C(33) -59.5(19)
