#------------------------------------------------------------------------------
#$Date: 2019-11-23 12:25:37 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233277 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/86/4348691.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_4348691
loop_
_publ_author_name
'Fujii, Sho'
'Horiguchi, Taishiro'
'Akagi, Soichiro'
'Kitamura, Noboru'
_publ_section_title
;
 Quasi-One-Step Six-Electron Electrochemical Reduction of an Octahedral
 Hexanuclear Molybdenum(II) Cluster.
;
_journal_issue                   20
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10259
_journal_page_last               10266
_journal_paper_doi               10.1021/acs.inorgchem.6b01525
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C80 H114 Br8 Mo6 N2 O14'
_chemical_formula_sum            'C80 H114 Br8 Mo6 N2 O14'
_chemical_formula_weight         2542.66
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 98.121(4)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   13.450(5)
_cell_length_b                   23.923(8)
_cell_length_c                   14.435(5)
_cell_measurement_reflns_used    12026
_cell_measurement_temperature    230
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.10
_cell_volume                     4598(3)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r16'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2013)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r16'
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_diffrn_ambient_temperature      230
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0625
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            58789
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.488
_diffrn_reflns_theta_min         3.060
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.336
_exptl_absorpt_correction_T_max  0.420
_exptl_absorpt_correction_T_min  0.124
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.836
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2504.00
_exptl_crystal_size_max          0.800
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.200
_refine_diff_density_max         2.52
_refine_diff_density_min         -1.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     424
_refine_ls_number_reflns         10470
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0824
_refine_ls_R_factor_gt           0.0555
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0953P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1516
_refine_ls_wR_factor_ref         0.1674
_reflns_number_gt                7247
_reflns_number_total             10470
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ic6b01525_si_002.cif
_cod_data_source_block           MBBen
_cod_database_code               4348691
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 1/2+X,1/2-Y,1/2+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_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Mo1 Mo 0.05045(3) 0.07013(2) 0.47713(3) 0.03351(13) Uani 1 4 d .
Mo2 Mo -0.04242(3) -0.00945(2) 0.37309(3) 0.03666(14) Uani 1 4 d .
Mo3 Mo -0.12291(3) 0.03223(2) 0.51312(3) 0.03631(14) Uani 1 4 d .
Br1 Br 0.13184(5) 0.02839(3) 0.33851(4) 0.04862(17) Uani 1 4 d .
Br2 Br -0.11423(5) 0.09236(3) 0.36434(4) 0.04887(17) Uani 1 4 d .
Br3 Br 0.21266(4) 0.04746(3) 0.58990(4) 0.04670(17) Uani 1 4 d .
Br4 Br -0.03007(5) 0.11005(3) 0.61604(4) 0.04637(17) Uani 1 4 d .
O1 O 0.1068(3) 0.14707(16) 0.4378(3) 0.0466(10) Uani 1 4 d .
O2 O 0.1520(5) 0.1925(2) 0.5696(4) 0.0812(17) Uani 1 4 d .
O3 O -0.0832(4) -0.0135(2) 0.2286(3) 0.0615(12) Uani 1 4 d .
O4 O -0.2087(7) -0.0722(3) 0.1911(5) 0.129(3) Uani 1 4 d .
O5 O -0.2667(3) 0.06383(18) 0.5212(4) 0.0600(13) Uani 1 4 d .
O6 O -0.2526(4) 0.1575(2) 0.5211(6) 0.098(2) Uani 1 4 d .
O7 O 0.6876(11) 0.1263(5) 0.1518(7) 0.192(5) Uani 1 4 d .
N1 N -0.1539(5) 0.2824(3) 0.3025(5) 0.0708(17) Uani 1 4 d .
C1 C 0.1433(4) 0.1889(3) 0.4862(5) 0.0457(14) Uani 1 4 d .
C2 C 0.1796(4) 0.2366(3) 0.4287(5) 0.0481(15) Uani 1 4 d .
C3 C 0.1971(5) 0.2285(3) 0.3393(5) 0.0576(18) Uani 1 4 d .
C4 C 0.2345(6) 0.2721(4) 0.2890(7) 0.084(3) Uani 1 4 d .
C5 C 0.2499(7) 0.3236(4) 0.3331(9) 0.095(3) Uani 1 4 d .
C6 C 0.2319(7) 0.3317(4) 0.4191(9) 0.096(3) Uani 1 4 d .
C7 C 0.1962(6) 0.2875(3) 0.4693(7) 0.077(2) Uani 1 4 d .
C8 C -0.1500(7) -0.0367(3) 0.1713(5) 0.068(2) Uani 1 4 d .
C9 C -0.1575(7) -0.0165(3) 0.0720(5) 0.065(2) Uani 1 4 d .
C10 C -0.2193(9) -0.0431(4) 0.0012(6) 0.105(4) Uani 1 4 d .
C11 C -0.2198(10) -0.0230(5) -0.0924(6) 0.122(5) Uani 1 4 d .
C12 C -0.1682(10) 0.0228(5) -0.1083(6) 0.112(4) Uani 1 4 d .
C13 C -0.1080(8) 0.0494(4) -0.0394(7) 0.092(3) Uani 1 4 d .
C14 C -0.1021(6) 0.0295(3) 0.0511(5) 0.065(2) Uani 1 4 d .
C15 C -0.3030(5) 0.1137(3) 0.5141(6) 0.064(2) Uani 1 4 d .
C16 C -0.4151(5) 0.1156(3) 0.4900(6) 0.0600(18) Uani 1 4 d .
C17 C -0.4701(5) 0.0691(3) 0.4609(6) 0.070(2) Uani 1 4 d .
C18 C -0.5743(6) 0.0724(4) 0.4351(8) 0.090(3) Uani 1 4 d .
C19 C -0.6200(5) 0.1240(4) 0.4373(7) 0.080(3) Uani 1 4 d .
C20 C -0.5676(6) 0.1700(3) 0.4648(7) 0.083(3) Uani 1 4 d .
C21 C -0.4641(6) 0.1659(3) 0.4921(7) 0.076(2) Uani 1 4 d .
C22 C -0.1187(7) 0.3371(4) 0.2697(8) 0.0958(15) Uani 1 4 d .
C23 C -0.0256(9) 0.3587(5) 0.2692(10) 0.144(3) Uani 1 4 d .
C24 C -0.0314(8) 0.4146(5) 0.2121(8) 0.1182(17) Uani 1 4 d .
C25 C 0.0732(9) 0.4328(6) 0.2377(9) 0.144(2) Uani 1 4 d .
C26 C -0.2674(7) 0.2928(4) 0.2903(8) 0.0958(15) Uani 1 4 d .
C27 C -0.3356(9) 0.2458(5) 0.3154(11) 0.144(3) Uani 1 4 d .
C28 C -0.4461(8) 0.2703(5) 0.3019(8) 0.1182(17) Uani 1 4 d .
C29 C -0.4676(9) 0.3155(6) 0.3679(8) 0.144(2) Uani 1 4 d .
C30 C -0.1196(8) 0.2639(4) 0.3985(7) 0.0958(15) Uani 1 4 d .
C31 C -0.1451(9) 0.3061(5) 0.4735(7) 0.1182(17) Uani 1 4 d .
C32 C -0.0985(9) 0.2841(5) 0.5694(7) 0.1182(17) Uani 1 4 d .
C33 C -0.1237(10) 0.3272(6) 0.6426(8) 0.144(2) Uani 1 4 d .
C34 C -0.1412(7) 0.2365(4) 0.2309(7) 0.0958(15) Uani 1 4 d .
C35 C -0.0445(9) 0.2184(5) 0.2213(10) 0.144(3) Uani 1 4 d .
C36 C -0.0512(8) 0.1771(5) 0.1353(8) 0.1182(17) Uani 1 4 d .
C37 C 0.0534(9) 0.1562(6) 0.1341(9) 0.144(2) Uani 1 4 d .
C38 C 0.6336(11) 0.0859(5) 0.1588(12) 0.131(5) Uani 1 4 d .
C39 C 0.5869(14) 0.0594(8) 0.0707(12) 0.205(8) Uani 1 4 d .
C40 C 0.6128(11) 0.0697(7) 0.2454(11) 0.200(9) Uani 1 4 d .
H3 H 0.18416 0.1934 0.31083 0.0691 Uiso 1 4 calc R
H4 H 0.24865 0.26667 0.22775 0.1004 Uiso 1 4 calc R
H5 H 0.27387 0.35359 0.30042 0.1142 Uiso 1 4 calc R
H6 H 0.24289 0.36706 0.44713 0.1150 Uiso 1 4 calc R
H7 H 0.18379 0.29319 0.53112 0.0919 Uiso 1 4 calc R
H10 H -0.25976 -0.07338 0.01392 0.1261 Uiso 1 4 calc R
H11 H -0.25661 -0.04216 -0.14282 0.1464 Uiso 1 4 calc R
H12 H -0.174 0.03699 -0.16951 0.1341 Uiso 1 4 calc R
H13 H -0.07079 0.0809 -0.05274 0.1109 Uiso 1 4 calc R
H14 H -0.05976 0.04755 0.09937 0.0783 Uiso 1 4 calc R
H17 H -0.43749 0.03451 0.4582 0.0846 Uiso 1 4 calc R
H18 H -0.61224 0.04024 0.41683 0.1076 Uiso 1 4 calc R
H19 H -0.68968 0.12688 0.41886 0.0958 Uiso 1 4 calc R
H20 H -0.60017 0.2047 0.46581 0.1002 Uiso 1 4 calc R
H21 H -0.42723 0.19817 0.51218 0.0913 Uiso 1 4 calc R
H22A H -0.15014 0.33953 0.2043 0.1149 Uiso 1 4 calc R
H22B H -0.15319 0.36494 0.30343 0.1149 Uiso 1 4 calc R
H23A H 0.01617 0.33164 0.24126 0.1732 Uiso 1 4 calc R
H23B H 0.00571 0.36572 0.33368 0.1732 Uiso 1 4 calc R
H24A H -0.04824 0.40821 0.14462 0.1418 Uiso 1 4 calc R
H24B H -0.07911 0.44114 0.23298 0.1418 Uiso 1 4 calc R
H25A H 0.08326 0.46814 0.20737 0.1731 Uiso 1 4 calc R
H25B H 0.08748 0.43744 0.30508 0.1731 Uiso 1 4 calc R
H25C H 0.11798 0.4049 0.21776 0.1731 Uiso 1 4 calc R
H26A H -0.27927 0.32548 0.32814 0.1149 Uiso 1 4 calc R
H26B H -0.28888 0.30282 0.2247 0.1149 Uiso 1 4 calc R
H27A H -0.31574 0.2339 0.38036 0.1732 Uiso 1 4 calc R
H27B H -0.33144 0.2135 0.27431 0.1732 Uiso 1 4 calc R
H28A H -0.46088 0.28485 0.23795 0.1418 Uiso 1 4 calc R
H28B H -0.49266 0.23935 0.30734 0.1418 Uiso 1 4 calc R
H29A H -0.53714 0.32711 0.35293 0.1731 Uiso 1 4 calc R
H29B H -0.45582 0.30148 0.43153 0.1731 Uiso 1 4 calc R
H29C H -0.42393 0.34713 0.3619 0.1731 Uiso 1 4 calc R
H30A H -0.04673 0.25825 0.40619 0.1149 Uiso 1 4 calc R
H30B H -0.15083 0.2278 0.40874 0.1149 Uiso 1 4 calc R
H31A H -0.11765 0.34305 0.46219 0.1418 Uiso 1 4 calc R
H31B H -0.21808 0.30954 0.47078 0.1418 Uiso 1 4 calc R
H32A H -0.02557 0.28029 0.57209 0.1418 Uiso 1 4 calc R
H32B H -0.12659 0.2474 0.58128 0.1418 Uiso 1 4 calc R
H33A H -0.09542 0.31476 0.70477 0.1731 Uiso 1 4 calc R
H33B H -0.09549 0.36319 0.62993 0.1731 Uiso 1 4 calc R
H33C H -0.19602 0.33047 0.63907 0.1731 Uiso 1 4 calc R
H34A H -0.17944 0.20381 0.24663 0.1149 Uiso 1 4 calc R
H34B H -0.17282 0.24974 0.16946 0.1149 Uiso 1 4 calc R
H35A H -0.01441 0.19919 0.27844 0.1732 Uiso 1 4 calc R
H35B H -0.00212 0.25047 0.21101 0.1732 Uiso 1 4 calc R
H36A H -0.0968 0.14606 0.14296 0.1418 Uiso 1 4 calc R
H36B H -0.07566 0.19676 0.07688 0.1418 Uiso 1 4 calc R
H37A H 0.05416 0.13048 0.08231 0.1731 Uiso 1 4 calc R
H37B H 0.09746 0.18755 0.12677 0.1731 Uiso 1 4 calc R
H37C H 0.07644 0.13714 0.19246 0.1731 Uiso 1 4 calc R
H39A H 0.54606 0.02805 0.08505 0.2454 Uiso 1 4 calc R
H39B H 0.5451 0.08652 0.03344 0.2454 Uiso 1 4 calc R
H39C H 0.63906 0.04635 0.03595 0.2454 Uiso 1 4 calc R
H40A H 0.56922 0.03717 0.23858 0.2402 Uiso 1 4 calc R
H40B H 0.67489 0.06036 0.2851 0.2402 Uiso 1 4 calc R
H40C H 0.57956 0.09996 0.27344 0.2402 Uiso 1 4 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Br Br -0.2901 2.4595
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Mo Mo -1.6832 0.6857
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
Mo2 Mo1 Mo2 89.92(3) yes . 3_556
Mo2 Mo1 Mo3 59.90(2) yes . .
Mo2 Mo1 Mo3 59.95(3) yes . 3_556
Mo2 Mo1 Br1 60.14(3) yes . .
Mo2 Mo1 Br2 59.91(3) yes . .
Mo2 Mo1 Br3 119.85(3) yes . .
Mo2 Mo1 Br4 119.47(3) yes . .
Mo2 Mo1 O1 129.87(11) yes . .
Mo2 Mo1 Mo3 60.205(18) yes 3_556 .
Mo2 Mo1 Mo3 59.89(2) yes 3_556 3_556
Mo2 Mo1 Br1 119.43(3) yes 3_556 .
Mo2 Mo1 Br2 119.82(3) yes 3_556 .
Mo2 Mo1 Br3 59.61(2) yes 3_556 .
Mo2 Mo1 Br4 59.68(3) yes 3_556 .
Mo2 Mo1 O1 140.16(11) yes 3_556 .
Mo3 Mo1 Mo3 90.04(3) yes . 3_556
Mo3 Mo1 Br1 120.04(3) yes . .
Mo3 Mo1 Br2 59.61(3) yes . .
Mo3 Mo1 Br3 119.82(3) yes . .
Mo3 Mo1 Br4 59.57(2) yes . .
Mo3 Mo1 O1 136.23(12) yes . .
Mo3 Mo1 Br1 59.54(2) yes 3_556 .
Mo3 Mo1 Br2 119.86(3) yes 3_556 .
Mo3 Mo1 Br3 59.91(2) yes 3_556 .
Mo3 Mo1 Br4 119.57(3) yes 3_556 .
Mo3 Mo1 O1 133.25(12) yes 3_556 .
Br1 Mo1 Br2 90.61(3) yes . .
Br1 Mo1 Br3 89.68(3) yes . .
Br1 Mo1 Br4 179.10(3) yes . .
Br1 Mo1 O1 85.50(12) yes . .
Br2 Mo1 Br3 179.43(3) yes . .
Br2 Mo1 Br4 89.83(3) yes . .
Br2 Mo1 O1 87.69(11) yes . .
Br3 Mo1 Br4 89.88(3) yes . .
Br3 Mo1 O1 92.83(11) yes . .
Br4 Mo1 O1 95.30(12) yes . .
Mo1 Mo2 Mo1 90.08(3) yes . 3_556
Mo1 Mo2 Mo3 59.91(2) yes . .
Mo1 Mo2 Mo3 60.09(2) yes . 3_556
Mo1 Mo2 Br1 59.60(2) yes . .
Mo1 Mo2 Br2 59.72(3) yes . .
Mo1 Mo2 Br3 119.95(3) yes . 3_556
Mo1 Mo2 Br4 119.56(3) yes . 3_556
Mo1 Mo2 O3 130.01(14) yes . .
Mo1 Mo2 Mo3 60.30(3) yes 3_556 .
Mo1 Mo2 Mo3 59.94(2) yes 3_556 3_556
Mo1 Mo2 Br1 119.35(2) yes 3_556 .
Mo1 Mo2 Br2 119.85(3) yes 3_556 .
Mo1 Mo2 Br3 59.61(2) yes 3_556 3_556
Mo1 Mo2 Br4 59.64(2) yes 3_556 3_556
Mo1 Mo2 O3 139.90(14) yes 3_556 .
Mo3 Mo2 Mo3 90.12(3) yes . 3_556
Mo3 Mo2 Br1 119.51(3) yes . .
Mo3 Mo2 Br2 59.55(2) yes . .
Mo3 Mo2 Br3 60.05(2) yes . 3_556
Mo3 Mo2 Br4 119.94(3) yes . 3_556
Mo3 Mo2 O3 135.32(14) yes . .
Mo3 Mo2 Br1 59.41(3) yes 3_556 .
Mo3 Mo2 Br2 119.81(2) yes 3_556 .
Mo3 Mo2 Br3 119.55(3) yes 3_556 3_556
Mo3 Mo2 Br4 59.47(2) yes 3_556 3_556
Mo3 Mo2 O3 134.12(14) yes 3_556 .
Br1 Mo2 Br2 90.18(3) yes . .
Br1 Mo2 Br3 178.95(3) yes . 3_556
Br1 Mo2 Br4 89.62(3) yes . 3_556
Br1 Mo2 O3 86.66(14) yes . .
Br2 Mo2 Br3 90.33(3) yes . 3_556
Br2 Mo2 Br4 179.23(3) yes . 3_556
Br2 Mo2 O3 87.26(14) yes . .
Br3 Mo2 Br4 89.86(3) yes 3_556 3_556
Br3 Mo2 O3 94.28(14) yes 3_556 .
Br4 Mo2 O3 93.48(14) yes 3_556 .
Mo1 Mo3 Mo1 89.96(3) yes . 3_556
Mo1 Mo3 Mo2 60.19(2) yes . .
Mo1 Mo3 Mo2 59.86(3) yes . 3_556
Mo1 Mo3 Br1 120.10(2) yes . 3_556
Mo1 Mo3 Br2 60.01(2) yes . .
Mo1 Mo3 Br3 119.54(3) yes . 3_556
Mo1 Mo3 Br4 59.65(2) yes . .
Mo1 Mo3 O5 137.76(12) yes . .
Mo1 Mo3 Mo2 59.81(2) yes 3_556 .
Mo1 Mo3 Mo2 59.964(17) yes 3_556 3_556
Mo1 Mo3 Br1 59.83(2) yes 3_556 3_556
Mo1 Mo3 Br2 119.95(3) yes 3_556 .
Mo1 Mo3 Br3 59.22(3) yes 3_556 3_556
Mo1 Mo3 Br4 119.55(3) yes 3_556 .
Mo1 Mo3 O5 132.10(12) yes 3_556 .
Mo2 Mo3 Mo2 89.88(3) yes . 3_556
Mo2 Mo3 Br1 119.64(3) yes . 3_556
Mo2 Mo3 Br2 60.14(3) yes . .
Mo2 Mo3 Br3 59.36(3) yes . 3_556
Mo2 Mo3 Br4 119.84(3) yes . .
Mo2 Mo3 O5 131.71(15) yes . .
Mo2 Mo3 Br1 60.24(3) yes 3_556 3_556
Mo2 Mo3 Br2 119.87(3) yes 3_556 .
Mo2 Mo3 Br3 119.18(3) yes 3_556 3_556
Mo2 Mo3 Br4 59.59(3) yes 3_556 .
Mo2 Mo3 O5 138.26(15) yes 3_556 .
Br1 Mo3 Br2 179.71(3) yes 3_556 .
Br1 Mo3 Br3 89.45(3) yes 3_556 3_556
Br1 Mo3 Br4 90.17(3) yes 3_556 .
Br1 Mo3 O5 90.28(14) yes 3_556 .
Br2 Mo3 Br3 90.26(3) yes . 3_556
Br2 Mo3 Br4 90.11(3) yes . .
Br2 Mo3 O5 89.77(14) yes . .
Br3 Mo3 Br4 178.70(3) yes 3_556 .
Br3 Mo3 O5 86.50(13) yes 3_556 .
Br4 Mo3 O5 94.75(13) yes . .
Mo1 Br1 Mo2 60.26(2) yes . .
Mo1 Br1 Mo3 60.63(3) yes . 3_556
Mo2 Br1 Mo3 60.35(2) yes . 3_556
Mo1 Br2 Mo2 60.37(2) yes . .
Mo1 Br2 Mo3 60.38(2) yes . .
Mo2 Br2 Mo3 60.31(2) yes . .
Mo1 Br3 Mo2 60.78(3) yes . 3_556
Mo1 Br3 Mo3 60.87(2) yes . 3_556
Mo2 Br3 Mo3 60.60(2) yes 3_556 3_556
Mo1 Br4 Mo2 60.68(2) yes . 3_556
Mo1 Br4 Mo3 60.77(3) yes . .
Mo2 Br4 Mo3 60.94(3) yes 3_556 .
Mo1 O1 C1 131.6(4) yes . .
Mo2 O3 C8 137.8(5) yes . .
Mo3 O5 C15 132.3(4) yes . .
C22 N1 C26 100.2(6) yes . .
C22 N1 C30 119.6(7) yes . .
C22 N1 C34 110.1(7) yes . .
C26 N1 C30 109.5(7) yes . .
C26 N1 C34 104.1(6) yes . .
C30 N1 C34 111.7(7) yes . .
O1 C1 O2 125.7(6) yes . .
O1 C1 C2 114.5(6) yes . .
O2 C1 C2 119.8(6) yes . .
C1 C2 C3 121.4(6) yes . .
C1 C2 C7 118.7(7) yes . .
C3 C2 C7 119.9(7) yes . .
C2 C3 C4 120.5(7) yes . .
C3 C4 C5 117.6(9) yes . .
C4 C5 C6 121.9(10) yes . .
C5 C6 C7 120.0(9) yes . .
C2 C7 C6 120.0(9) yes . .
O3 C8 O4 125.2(7) yes . .
O3 C8 C9 115.5(7) yes . .
O4 C8 C9 119.3(7) yes . .
C8 C9 C10 120.7(7) yes . .
C8 C9 C14 119.8(6) yes . .
C10 C9 C14 119.5(7) yes . .
C9 C10 C11 117.8(9) yes . .
C10 C11 C12 120.3(9) yes . .
C11 C12 C13 122.2(9) yes . .
C12 C13 C14 118.9(9) yes . .
C9 C14 C13 121.2(7) yes . .
O5 C15 O6 125.3(6) yes . .
O5 C15 C16 113.9(6) yes . .
O6 C15 C16 120.7(6) yes . .
C15 C16 C17 121.9(6) yes . .
C15 C16 C21 119.5(6) yes . .
C17 C16 C21 118.6(6) yes . .
C16 C17 C18 120.9(7) yes . .
C17 C18 C19 118.4(8) yes . .
C18 C19 C20 121.7(7) yes . .
C19 C20 C21 119.3(7) yes . .
C16 C21 C20 121.1(7) yes . .
N1 C22 C23 132.1(9) yes . .
C22 C23 C24 110.5(10) yes . .
C23 C24 C25 98.4(9) yes . .
N1 C26 C27 118.4(8) yes . .
C26 C27 C28 106.4(9) yes . .
C27 C28 C29 116.9(9) yes . .
N1 C30 C31 113.0(8) yes . .
C30 C31 C32 107.6(9) yes . .
C31 C32 C33 106.7(9) yes . .
N1 C34 C35 118.9(9) yes . .
C34 C35 C36 108.7(9) yes . .
C35 C36 C37 105.6(9) yes . .
O7 C38 C39 116.9(15) yes . .
O7 C38 C40 120.0(14) yes . .
C39 C38 C40 122.9(14) yes . .
C2 C3 H3 119.734 no . .
C4 C3 H3 119.740 no . .
C3 C4 H4 121.168 no . .
C5 C4 H4 121.190 no . .
C4 C5 H5 119.041 no . .
C6 C5 H5 119.043 no . .
C5 C6 H6 120.017 no . .
C7 C6 H6 120.016 no . .
C2 C7 H7 119.990 no . .
C6 C7 H7 119.991 no . .
C9 C10 H10 121.102 no . .
C11 C10 H10 121.104 no . .
C10 C11 H11 119.877 no . .
C12 C11 H11 119.852 no . .
C11 C12 H12 118.888 no . .
C13 C12 H12 118.890 no . .
C12 C13 H13 120.574 no . .
C14 C13 H13 120.564 no . .
C9 C14 H14 119.408 no . .
C13 C14 H14 119.418 no . .
C16 C17 H17 119.558 no . .
C18 C17 H17 119.557 no . .
C17 C18 H18 120.793 no . .
C19 C18 H18 120.813 no . .
C18 C19 H19 119.164 no . .
C20 C19 H19 119.166 no . .
C19 C20 H20 120.319 no . .
C21 C20 H20 120.335 no . .
C16 C21 H21 119.442 no . .
C20 C21 H21 119.447 no . .
N1 C22 H22A 104.214 no . .
N1 C22 H22B 104.212 no . .
C23 C22 H22A 104.220 no . .
C23 C22 H22B 104.213 no . .
H22A C22 H22B 105.540 no . .
C22 C23 H23A 109.548 no . .
C22 C23 H23B 109.551 no . .
C24 C23 H23A 109.540 no . .
C24 C23 H23B 109.554 no . .
H23A C23 H23B 108.102 no . .
C23 C24 H24A 112.094 no . .
C23 C24 H24B 112.089 no . .
C25 C24 H24A 112.101 no . .
C25 C24 H24B 112.099 no . .
H24A C24 H24B 109.735 no . .
C24 C25 H25A 109.471 no . .
C24 C25 H25B 109.475 no . .
C24 C25 H25C 109.471 no . .
H25A C25 H25B 109.464 no . .
H25A C25 H25C 109.474 no . .
H25B C25 H25C 109.471 no . .
N1 C26 H26A 107.714 no . .
N1 C26 H26B 107.713 no . .
C27 C26 H26A 107.718 no . .
C27 C26 H26B 107.707 no . .
H26A C26 H26B 107.117 no . .
C26 C27 H27A 110.442 no . .
C26 C27 H27B 110.452 no . .
C28 C27 H27A 110.436 no . .
C28 C27 H27B 110.441 no . .
H27A C27 H27B 108.633 no . .
C27 C28 H28A 108.082 no . .
C27 C28 H28B 108.092 no . .
C29 C28 H28A 108.071 no . .
C29 C28 H28B 108.079 no . .
H28A C28 H28B 107.294 no . .
C28 C29 H29A 109.476 no . .
C28 C29 H29B 109.477 no . .
C28 C29 H29C 109.474 no . .
H29A C29 H29B 109.466 no . .
H29A C29 H29C 109.463 no . .
H29B C29 H29C 109.471 no . .
N1 C30 H30A 108.987 no . .
N1 C30 H30B 108.983 no . .
C31 C30 H30A 108.984 no . .
C31 C30 H30B 108.983 no . .
H30A C30 H30B 107.782 no . .
C30 C31 H31A 110.177 no . .
C30 C31 H31B 110.183 no . .
C32 C31 H31A 110.181 no . .
C32 C31 H31B 110.172 no . .
H31A C31 H31B 108.484 no . .
C31 C32 H32A 110.383 no . .
C31 C32 H32B 110.390 no . .
C33 C32 H32A 110.393 no . .
C33 C32 H32B 110.399 no . .
H32A C32 H32B 108.600 no . .
C32 C33 H33A 109.461 no . .
C32 C33 H33B 109.471 no . .
C32 C33 H33C 109.470 no . .
H33A C33 H33B 109.479 no . .
H33A C33 H33C 109.467 no . .
H33B C33 H33C 109.480 no . .
N1 C34 H34A 107.602 no . .
N1 C34 H34B 107.603 no . .
C35 C34 H34A 107.585 no . .
C35 C34 H34B 107.591 no . .
H34A C34 H34B 107.036 no . .
C34 C35 H35A 109.943 no . .
C34 C35 H35B 109.937 no . .
C36 C35 H35A 109.943 no . .
C36 C35 H35B 109.935 no . .
H35A C35 H35B 108.337 no . .
C35 C36 H36A 110.621 no . .
C35 C36 H36B 110.627 no . .
C37 C36 H36A 110.630 no . .
C37 C36 H36B 110.638 no . .
H36A C36 H36B 108.759 no . .
C36 C37 H37A 109.475 no . .
C36 C37 H37B 109.466 no . .
C36 C37 H37C 109.477 no . .
H37A C37 H37B 109.473 no . .
H37A C37 H37C 109.466 no . .
H37B C37 H37C 109.471 no . .
C38 C39 H39A 109.478 no . .
C38 C39 H39B 109.470 no . .
C38 C39 H39C 109.462 no . .
H39A C39 H39B 109.478 no . .
H39A C39 H39C 109.480 no . .
H39B C39 H39C 109.460 no . .
C38 C40 H40A 109.477 no . .
C38 C40 H40B 109.471 no . .
C38 C40 H40C 109.470 no . .
H40A C40 H40B 109.467 no . .
H40A C40 H40C 109.478 no . .
H40B C40 H40C 109.465 no . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_2
Mo1 Mo2 2.6287(8) yes .
Mo1 Mo2 2.6191(9) yes 3_556
Mo1 Mo3 2.6213(10) yes .
Mo1 Mo3 2.6320(10) yes 3_556
Mo1 Br1 2.6112(10) yes .
Mo1 Br2 2.6117(10) yes .
Mo1 Br3 2.5885(9) yes .
Mo1 Br4 2.5921(10) yes .
Mo1 O1 2.099(4) yes .
Mo2 Mo3 2.6211(9) yes .
Mo2 Mo3 2.6283(9) yes 3_556
Mo2 Br1 2.6254(11) yes .
Mo2 Br2 2.6166(11) yes .
Mo2 Br3 2.5886(11) yes 3_556
Mo2 Br4 2.5931(11) yes 3_556
Mo2 O3 2.083(4) yes .
Mo3 Br1 2.6033(10) yes 3_556
Mo3 Br2 2.6012(10) yes .
Mo3 Br3 2.6069(10) yes 3_556
Mo3 Br4 2.5900(10) yes .
Mo3 O5 2.095(4) yes .
O1 C1 1.277(7) yes .
O2 C1 1.196(8) yes .
O3 C8 1.260(9) yes .
O4 C8 1.220(12) yes .
O5 C15 1.287(8) yes .
O6 C15 1.246(9) yes .
O7 C38 1.222(19) yes .
N1 C22 1.490(12) yes .
N1 C26 1.532(12) yes .
N1 C30 1.466(12) yes .
N1 C34 1.534(12) yes .
C1 C2 1.531(9) yes .
C2 C3 1.358(11) yes .
C2 C7 1.358(10) yes .
C3 C4 1.404(12) yes .
C4 C5 1.389(14) yes .
C5 C6 1.312(18) yes .
C6 C7 1.404(13) yes .
C8 C9 1.503(10) yes .
C9 C10 1.377(12) yes .
C9 C14 1.387(11) yes .
C10 C11 1.434(13) yes .
C11 C12 1.333(18) yes .
C12 C13 1.350(14) yes .
C13 C14 1.381(12) yes .
C15 C16 1.498(9) yes .
C16 C17 1.369(10) yes .
C16 C21 1.375(10) yes .
C17 C18 1.401(10) yes .
C18 C19 1.382(12) yes .
C19 C20 1.335(11) yes .
C20 C21 1.396(10) yes .
C22 C23 1.356(16) yes .
C23 C24 1.569(18) yes .
C24 C25 1.469(16) yes .
C26 C27 1.527(16) yes .
C27 C28 1.584(16) yes .
C28 C29 1.496(18) yes .
C30 C31 1.555(15) yes .
C31 C32 1.530(14) yes .
C32 C33 1.548(17) yes .
C34 C35 1.397(16) yes .
C35 C36 1.578(18) yes .
C36 C37 1.496(16) yes .
C38 C39 1.48(2) yes .
C38 C40 1.37(2) yes .
C3 H3 0.940 no .
C4 H4 0.940 no .
C5 H5 0.940 no .
C6 H6 0.940 no .
C7 H7 0.940 no .
C10 H10 0.940 no .
C11 H11 0.940 no .
C12 H12 0.940 no .
C13 H13 0.940 no .
C14 H14 0.940 no .
C17 H17 0.940 no .
C18 H18 0.940 no .
C19 H19 0.940 no .
C20 H20 0.940 no .
C21 H21 0.940 no .
C22 H22A 0.980 no .
C22 H22B 0.980 no .
C23 H23A 0.980 no .
C23 H23B 0.980 no .
C24 H24A 0.980 no .
C24 H24B 0.980 no .
C25 H25A 0.970 no .
C25 H25B 0.970 no .
C25 H25C 0.970 no .
C26 H26A 0.980 no .
C26 H26B 0.980 no .
C27 H27A 0.980 no .
C27 H27B 0.980 no .
C28 H28A 0.980 no .
C28 H28B 0.980 no .
C29 H29A 0.970 no .
C29 H29B 0.970 no .
C29 H29C 0.970 no .
C30 H30A 0.980 no .
C30 H30B 0.980 no .
C31 H31A 0.980 no .
C31 H31B 0.980 no .
C32 H32A 0.980 no .
C32 H32B 0.980 no .
C33 H33A 0.970 no .
C33 H33B 0.970 no .
C33 H33C 0.970 no .
C34 H34A 0.980 no .
C34 H34B 0.980 no .
C35 H35A 0.980 no .
C35 H35B 0.980 no .
C36 H36A 0.980 no .
C36 H36B 0.980 no .
C37 H37A 0.970 no .
C37 H37B 0.970 no .
C37 H37C 0.970 no .
C39 H39A 0.970 no .
C39 H39B 0.970 no .
C39 H39C 0.970 no .
C40 H40A 0.970 no .
C40 H40B 0.970 no .
C40 H40C 0.970 no .
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_2
Mo1 O2 3.421(6) no .
Mo2 O4 3.535(7) no .
Mo3 O6 3.479(5) no .
Br2 O6 3.494(7) no .
Br2 C15 3.596(8) no .
Br3 O2 3.567(6) no .
Br3 O4 3.224(7) no 3_556
Br4 O2 3.287(6) no .
Br4 O6 3.312(5) no .
O1 C3 2.789(8) no .
O1 C7 3.576(8) no .
O2 C3 3.568(10) no .
O2 C7 2.802(10) no .
O3 C10 3.595(10) no .
O3 C14 2.740(9) no .
O4 C10 2.812(11) no .
O4 C14 3.589(11) no .
O5 C17 2.753(8) no .
O5 C21 3.588(9) no .
O6 C21 2.822(9) no .
C2 C5 2.739(13) no .
C3 C6 2.737(12) no .
C4 C7 2.748(14) no .
C9 C12 2.751(12) no .
C10 C13 2.779(15) no .
C11 C14 2.729(13) no .
C16 C19 2.761(9) no .
C17 C20 2.751(11) no .
C18 C21 2.746(12) no .
C22 C25 3.530(16) no .
C22 C31 3.102(15) no .
C22 C35 3.122(16) no .
C23 C30 3.299(17) no .
C23 C34 3.320(15) no .
C23 C35 3.429(18) no .
C26 C29 3.107(17) no .
C26 C31 2.927(14) no .
C27 C30 3.013(15) no .
C27 C31 3.493(16) no .
C27 C34 3.046(17) no .
C30 C35 3.079(18) no .
O2 C26 3.236(12) no 4_555
O4 C22 3.285(13) no 2_445
O4 C26 3.261(12) no 2_445
O7 C7 3.359(14) no 4_554
O7 C34 3.578(16) no 1_655
C3 C35 3.458(13) no .
C6 C13 3.567(14) no 4_555
C7 O7 3.359(14) no 4_455
C13 C6 3.567(14) no 4_454
C13 C14 3.423(14) no 3_555
C14 C13 3.423(14) no 3_555
C14 C14 3.586(12) no 3_555
C17 C40 3.450(19) no 1_455
C22 O4 3.285(13) no 2_455
C26 O2 3.236(12) no 4_454
C26 O4 3.261(12) no 2_455
C34 O7 3.578(16) no 1_455
C35 C3 3.458(13) no .
C40 C17 3.450(19) no 1_655
O1 H3 2.4919 no .
O2 H7 2.5215 no .
O3 H14 2.4250 no .
O4 H10 2.5529 no .
O5 H17 2.4503 no .
O6 H21 2.5278 no .
O7 H39A 3.0926 no .
O7 H39B 2.5644 no .
O7 H39C 2.5643 no .
O7 H40A 3.0363 no .
O7 H40B 2.5131 no .
O7 H40C 2.5130 no .
N1 H23A 2.8234 no .
N1 H23B 2.9173 no .
N1 H27A 2.8355 no .
N1 H27B 2.8828 no .
N1 H31A 2.7093 no .
N1 H31B 2.7680 no .
N1 H35A 2.7904 no .
N1 H35B 2.6936 no .
C1 H3 2.6675 no .
C1 H7 2.6167 no .
C2 H4 3.2487 no .
C2 H6 3.2371 no .
C3 H5 3.2406 no .
C3 H7 3.1994 no .
C4 H6 3.2101 no .
C5 H3 3.2423 no .
C5 H7 3.1947 no .
C6 H4 3.2063 no .
C7 H3 3.1976 no .
C7 H5 3.2026 no .
C8 H10 2.6762 no .
C8 H14 2.6403 no .
C9 H11 3.2555 no .
C9 H13 3.2595 no .
C10 H12 3.2462 no .
C10 H14 3.2330 no .
C11 H13 3.1932 no .
C12 H10 3.2452 no .
C12 H14 3.1983 no .
C13 H11 3.1901 no .
C14 H10 3.2441 no .
C14 H12 3.1996 no .
C15 H17 2.6634 no .
C15 H21 2.6203 no .
C16 H18 3.2571 no .
C16 H20 3.2585 no .
C17 H19 3.2397 no .
C17 H21 3.2081 no .
C18 H20 3.2217 no .
C19 H17 3.2392 no .
C19 H21 3.2007 no .
C20 H18 3.2180 no .
C21 H17 3.2097 no .
C21 H19 3.2081 no .
C22 H24A 2.7455 no .
C22 H24B 2.6159 no .
C22 H26A 2.4426 no .
C22 H26B 2.4313 no .
C22 H30A 2.7994 no .
C22 H30B 3.3606 no .
C22 H31A 2.7804 no .
C22 H31B 3.4266 no .
C22 H34A 3.2961 no .
C22 H34B 2.5865 no .
C22 H35A 3.5797 no .
C22 H35B 2.8008 no .
C23 H25A 3.1893 no .
C23 H25B 2.4312 no .
C23 H25C 2.4312 no .
C23 H30A 3.1490 no .
C23 H31A 3.2254 no .
C23 H34B 3.4610 no .
C23 H35B 2.7530 no .
C24 H22A 2.3962 no .
C24 H22B 2.5393 no .
C25 H23A 2.5419 no .
C25 H23B 2.3820 no .
C26 H22A 2.4144 no .
C26 H22B 2.3000 no .
C26 H28A 2.6127 no .
C26 H28B 3.3300 no .
C26 H29B 3.4764 no .
C26 H29C 2.7942 no .
C26 H30A 3.2993 no .
C26 H30B 2.6535 no .
C26 H31A 3.2008 no .
C26 H31B 2.6267 no .
C26 H34A 2.5570 no .
C26 H34B 2.5193 no .
C27 H29A 3.4415 no .
C27 H29B 2.8227 no .
C27 H29C 2.8226 no .
C27 H30B 2.6886 no .
C27 H31B 2.9754 no .
C27 H34A 2.6443 no .
C27 H34B 3.2468 no .
C28 H26A 2.5847 no .
C28 H26B 2.6422 no .
C29 H26A 2.6860 no .
C29 H26B 3.3979 no .
C29 H27A 2.8125 no .
C29 H27B 3.4393 no .
C29 H31B 3.4762 no .
C30 H22A 3.3128 no .
C30 H22B 2.7853 no .
C30 H23A 3.5047 no .
C30 H23B 3.1777 no .
C30 H26A 2.6832 no .
C30 H26B 3.2756 no .
C30 H27A 2.7105 no .
C30 H27B 3.3672 no .
C30 H32A 2.6722 no .
C30 H32B 2.6831 no .
C30 H34A 2.6488 no .
C30 H34B 3.2991 no .
C30 H35A 2.8441 no .
C30 H35B 3.3359 no .
C31 H22B 2.8180 no .
C31 H23B 3.3729 no .
C31 H26A 2.6080 no .
C31 H27A 3.0309 no .
C31 H33A 3.3176 no .
C31 H33B 2.6428 no .
C31 H33C 2.6428 no .
C32 H30A 2.6223 no .
C32 H30B 2.6873 no .
C33 H31A 2.6448 no .
C33 H31B 2.6555 no .
C34 H22A 2.4950 no .
C34 H22B 3.2579 no .
C34 H23A 3.0974 no .
C34 H26A 3.2696 no .
C34 H26B 2.5341 no .
C34 H27A 3.4065 no .
C34 H27B 2.7744 no .
C34 H30A 2.7170 no .
C34 H30B 2.5975 no .
C34 H36A 2.6193 no .
C34 H36B 2.6784 no .
C35 H22A 3.2225 no .
C35 H23A 2.8330 no .
C35 H30A 2.8390 no .
C35 H30B 3.2426 no .
C35 H37A 3.3098 no .
C35 H37B 2.6046 no .
C35 H37C 2.6046 no .
C36 H34A 2.5980 no .
C36 H34B 2.4827 no .
C37 H35A 2.6011 no .
C37 H35B 2.6657 no .
C39 H40A 2.5245 no .
C39 H40B 3.1528 no .
C39 H40C 3.0973 no .
C40 H39A 2.5620 no .
C40 H39B 3.0922 no .
C40 H39C 3.1423 no .
H3 H4 2.3573 no .
H4 H5 2.3321 no .
H5 H6 2.2387 no .
H6 H7 2.3446 no .
H10 H11 2.3887 no .
H11 H12 2.2559 no .
H12 H13 2.2827 no .
H13 H14 2.3211 no .
H17 H18 2.3459 no .
H18 H19 2.3217 no .
H19 H20 2.2681 no .
H20 H21 2.3330 no .
H22A H23A 2.2331 no .
H22A H23B 2.6774 no .
H22A H24A 2.3778 no .
H22A H24B 2.6232 no .
H22A H26A 2.6837 no .
H22A H26B 2.1202 no .
H22A H34A 3.3375 no .
H22A H34B 2.2174 no .
H22A H35B 2.9082 no .
H22B H23A 2.6845 no .
H22B H23B 2.1201 no .
H22B H24A 3.0387 no .
H22B H24B 2.3741 no .
H22B H26A 2.0162 no .
H22B H26B 2.4990 no .
H22B H30A 3.1883 no .
H22B H31A 2.3335 no .
H22B H31B 2.9916 no .
H22B H34B 3.3557 no .
H23A H24A 2.3897 no .
H23A H24B 2.9113 no .
H23A H25A 3.4412 no .
H23A H25B 2.8152 no .
H23A H25C 2.2788 no .
H23A H30A 3.1679 no .
H23A H34B 3.2604 no .
H23A H35A 3.2496 no .
H23A H35B 1.9979 no .
H23B H24A 2.9066 no .
H23B H24B 2.4902 no .
H23B H25A 3.3095 no .
H23B H25B 2.1100 no .
H23B H25C 2.5831 no .
H23B H30A 2.9003 no .
H23B H31A 2.7125 no .
H23B H35B 3.2704 no .
H24A H25A 2.3562 no .
H24A H25B 2.8269 no .
H24A H25C 2.3350 no .
H24B H25A 2.3561 no .
H24B H25B 2.3351 no .
H24B H25C 2.8269 no .
H26A H27A 2.3902 no .
H26A H27B 2.8493 no .
H26A H28A 2.7763 no .
H26A H28B 3.5114 no .
H26A H29A 3.5369 no .
H26A H29B 3.0327 no .
H26A H29C 2.1352 no .
H26A H30A 3.5557 no .
H26A H30B 3.0382 no .
H26A H31A 2.7309 no .
H26A H31B 2.1409 no .
H26A H34A 3.4793 no .
H26A H34B 3.3921 no .
H26B H27A 2.8508 no .
H26B H27B 2.3499 no .
H26B H28A 2.3871 no .
H26B H28B 3.4878 no .
H26B H29C 3.0597 no .
H26B H30B 3.5118 no .
H26B H31B 3.5489 no .
H26B H34A 2.7831 no .
H26B H34B 2.2443 no .
H27A H28A 2.8963 no .
H27A H28B 2.4661 no .
H27A H29B 2.6650 no .
H27A H29C 3.0686 no .
H27A H30B 2.2027 no .
H27A H31B 2.4938 no .
H27A H32B 3.5922 no .
H27A H34A 2.9335 no .
H27B H28A 2.4417 no .
H27B H28B 2.3672 no .
H27B H30B 2.9072 no .
H27B H34A 2.1503 no .
H27B H34B 2.9165 no .
H28A H29A 2.3043 no .
H28A H29B 2.8138 no .
H28A H29C 2.3274 no .
H28B H29A 2.3044 no .
H28B H29B 2.3275 no .
H28B H29C 2.8138 no .
H29B H31B 3.1735 no .
H29C H31B 3.1169 no .
H30A H31A 2.4283 no .
H30A H31B 2.8798 no .
H30A H32A 2.4293 no .
H30A H32B 2.8941 no .
H30A H34A 3.0043 no .
H30A H34B 3.5996 no .
H30A H35A 2.4109 no .
H30A H35B 2.9682 no .
H30B H31A 2.8808 no .
H30B H31B 2.3818 no .
H30B H32A 2.9754 no .
H30B H32B 2.5100 no .
H30B H34A 2.3872 no .
H30B H34B 3.4648 no .
H30B H35A 2.8893 no .
H31A H32A 2.3978 no .
H31A H32B 2.8747 no .
H31A H33A 3.5374 no .
H31A H33B 2.4454 no .
H31A H33C 2.9122 no .
H31B H32A 2.8745 no .
H31B H32B 2.3904 no .
H31B H33A 3.5456 no .
H31B H33B 2.9281 no .
H31B H33C 2.4569 no .
H32A H33A 2.3956 no .
H32A H33B 2.3951 no .
H32A H33C 2.8737 no .
H32B H33A 2.3956 no .
H32B H33B 2.8737 no .
H32B H33C 2.3953 no .
H34A H35A 2.2050 no .
H34A H35B 2.7468 no .
H34A H36A 2.4194 no .
H34A H36B 2.9912 no .
H34B H35A 2.7440 no .
H34B H35B 2.2896 no .
H34B H36A 2.7303 no .
H34B H36B 2.3651 no .
H35A H36A 2.4609 no .
H35A H36B 2.9104 no .
H35A H37A 3.5079 no .
H35A H37B 2.8400 no .
H35A H37C 2.3802 no .
H35B H36A 2.9107 no .
H35B H36B 2.4160 no .
H35B H37A 3.5583 no .
H35B H37B 2.4492 no .
H35B H37C 2.9358 no .
H36A H37A 2.3516 no .
H36A H37B 2.8353 no .
H36A H37C 2.3484 no .
H36B H37A 2.3517 no .
H36B H37B 2.3484 no .
H36B H37C 2.8352 no .
H39A H40A 2.2048 no .
H39A H40B 3.2443 no .
H39A H40C 3.1955 no .
H39B H40A 3.1617 no .
H39B H40C 3.4448 no .
H39C H40A 3.2035 no .
H39C H40B 3.5763 no .
Br1 H11 3.4991 no 3_555
Br1 H12 3.0183 no 3_555
Br1 H18 3.4796 no 1_655
Br1 H19 3.4457 no 1_655
Br1 H37C 3.3652 no .
Br2 H30B 3.3527 no .
Br2 H34A 3.2162 no .
Br2 H35A 3.2159 no .
Br2 H36A 3.4827 no .
Br2 H40B 3.0038 no 1_455
Br3 H19 3.5139 no 1_655
Br3 H22A 3.5469 no 4_555
Br3 H24A 3.3724 no 4_555
Br3 H24B 3.2480 no 4_555
Br3 H40B 3.3802 no 3_656
Br4 H28A 3.1340 no 4_555
Br4 H32B 3.5426 no .
O1 H19 2.8308 no 1_655
O1 H30A 3.3586 no .
O1 H35A 2.9059 no .
O1 H37C 3.5152 no .
O2 H22A 3.1601 no 4_555
O2 H26B 2.2702 no 4_555
O2 H28A 3.0900 no 4_555
O2 H32A 3.1845 no .
O2 H34B 2.9284 no 4_555
O3 H29C 3.5862 no 2_445
O4 H22A 3.3402 no 2_445
O4 H22B 2.4004 no 2_445
O4 H24B 3.2142 no 2_445
O4 H26A 2.4670 no 2_445
O4 H26B 3.2301 no 2_445
O4 H29C 2.8072 no 2_445
O5 H18 3.1716 no 3_456
O5 H25C 3.5008 no 4_455
O5 H40B 3.3889 no 1_455
O6 H4 3.4890 no 4_455
O6 H27A 2.7742 no .
O6 H30B 2.8210 no .
O6 H32B 2.7991 no .
O7 H6 3.1506 no 4_554
O7 H7 2.5920 no 4_554
O7 H27B 2.7695 no 1_655
O7 H34A 2.7954 no 1_655
O7 H34B 3.4883 no 1_655
O7 H36A 2.9579 no 1_655
C1 H19 2.9680 no 1_655
C1 H20 3.5250 no 1_655
C1 H26B 3.4407 no 4_555
C1 H30A 3.1282 no .
C1 H32A 3.5034 no .
C1 H35A 3.4285 no .
C2 H19 3.1723 no 1_655
C2 H20 3.0317 no 1_655
C2 H30A 3.0602 no .
C2 H35A 3.2733 no .
C3 H19 3.0083 no 1_655
C3 H20 3.1118 no 1_655
C3 H35A 2.9416 no .
C3 H35B 3.0801 no .
C3 H37B 3.3176 no .
C3 H37C 3.3062 no .
C4 H20 3.5288 no 1_655
C4 H23A 3.2490 no .
C4 H29A 3.3484 no 1_655
C4 H33A 3.4378 no 4_554
C4 H33C 3.4865 no 4_554
C4 H35B 3.2643 no .
C4 H37B 3.4293 no .
C5 H12 3.4896 no 4_555
C5 H13 3.5529 no 4_555
C5 H23A 3.2403 no .
C5 H23B 3.4361 no .
C5 H25B 3.4781 no .
C5 H25C 2.9776 no .
C5 H29A 2.8394 no 1_655
C6 H13 3.3577 no 4_555
C6 H23A 3.5927 no .
C6 H23B 3.2216 no .
C6 H25B 3.4609 no .
C6 H25C 3.5504 no .
C6 H29A 3.3785 no 1_655
C6 H36B 3.2685 no 4_555
C7 H20 3.3863 no 1_655
C7 H23B 3.5332 no .
C7 H30A 3.3399 no .
C7 H32A 3.5181 no .
C7 H34B 3.2870 no 4_555
C7 H36B 3.2590 no 4_555
C8 H22B 3.5985 no 2_445
C8 H26A 3.4313 no 2_445
C8 H29C 3.0119 no 2_445
C9 H13 3.4808 no 3_555
C9 H29C 3.5292 no 2_445
C9 H39C 3.1015 no 1_455
C10 H31A 3.5830 no 2_445
C10 H37A 3.3932 no 3_555
C10 H39C 2.9545 no 1_455
C11 H25B 3.4662 no 4_454
C11 H37A 3.3918 no 3_555
C11 H39C 3.2838 no 1_455
C12 H5 3.2866 no 4_454
C12 H6 3.0471 no 4_454
C12 H14 3.4841 no 3_555
C12 H25B 3.4791 no 4_454
C12 H39C 3.5909 no 1_455
C13 H5 3.4957 no 4_454
C13 H6 2.8184 no 4_454
C13 H14 3.4312 no 3_555
C13 H29A 3.5318 no 4_554
C13 H36A 3.4909 no .
C13 H37A 3.2442 no .
C14 H6 3.4402 no 4_454
C14 H13 3.5173 no 3_555
C14 H36A 3.0836 no .
C14 H37A 3.1914 no .
C14 H39C 3.4806 no 1_455
C15 H25C 3.2937 no 4_455
C15 H27A 3.4554 no .
C15 H40B 3.5164 no 1_455
C16 H24A 3.1056 no 4_455
C16 H25C 3.2916 no 4_455
C16 H27A 3.5909 no .
C16 H40C 3.1391 no 1_455
C17 H17 3.0764 no 3_456
C17 H18 3.2606 no 3_456
C17 H24A 3.0364 no 4_455
C17 H40A 3.4121 no 1_455
C17 H40B 3.4182 no 1_455
C17 H40C 2.9705 no 1_455
C18 H17 2.9777 no 3_456
C18 H24A 3.0303 no 4_455
C18 H25A 3.2243 no 2_445
C18 H40C 3.3956 no 1_455
C19 H3 3.4156 no 1_455
C19 H24A 3.1096 no 4_455
C20 H24A 3.1802 no 4_455
C20 H28B 3.0958 no .
C20 H29B 3.5486 no .
C20 H36B 3.5836 no 4_455
C21 H24A 3.1594 no 4_455
C21 H27A 3.1832 no .
C21 H28B 3.1706 no .
C21 H29B 3.3641 no .
C24 H40A 3.0762 no 2_555
C25 H5 3.3173 no .
C25 H12 3.5478 no 4_555
C25 H18 3.4913 no 2_455
C25 H40A 3.1944 no 2_555
C27 H21 3.4460 no .
C28 H21 3.4697 no .
C28 H32A 3.5504 no 4_454
C28 H33A 3.0565 no 4_454
C29 H5 3.5932 no 1_455
C29 H13 3.1360 no 4_455
C29 H20 3.5932 no .
C29 H21 3.4914 no .
C29 H36B 3.5410 no 4_455
C29 H37A 3.3293 no 4_455
C31 H10 3.1695 no 2_455
C32 H4 3.5010 no 4_455
C32 H28A 3.2854 no 4_555
C32 H28B 3.5721 no 4_555
C33 H4 3.1766 no 4_455
C33 H10 3.4964 no 2_455
C33 H11 3.5167 no 2_455
C33 H28B 3.1792 no 4_555
C33 H39B 3.5938 no 4_455
C33 H40C 3.5528 no 4_455
C34 H7 3.5272 no 4_454
C35 H3 3.2188 no .
C36 H13 3.5402 no .
C36 H14 3.1426 no .
C36 H29B 3.4091 no 4_554
C37 H3 3.0206 no .
C37 H13 3.4698 no .
C37 H14 3.0188 no .
C37 H29B 3.0800 no 4_554
C37 H33C 3.3759 no 4_554
C38 H7 3.5448 no 4_554
C38 H27B 3.4771 no 1_655
C38 H33B 3.2847 no 4_554
C39 H6 3.4254 no 4_554
C39 H33B 3.2817 no 4_554
C39 H39A 3.3912 no 3_655
C40 H17 3.3454 no 1_655
C40 H24B 3.1299 no 2_545
C40 H27B 3.5341 no 1_655
C40 H33B 3.4475 no 4_554
H3 C19 3.4156 no 1_655
H3 C35 3.2188 no .
H3 C37 3.0206 no .
H3 H19 2.6638 no 1_655
H3 H20 3.4145 no 1_655
H3 H33A 3.5289 no 4_554
H3 H33C 3.1936 no 4_554
H3 H35A 2.6491 no .
H3 H35B 3.0328 no .
H3 H37B 2.7501 no .
H3 H37C 2.4760 no .
H4 O6 3.4890 no 4_554
H4 C32 3.5010 no 4_554
H4 C33 3.1766 no 4_554
H4 H23A 3.5218 no .
H4 H28B 3.5670 no 1_655
H4 H29A 3.4908 no 1_655
H4 H32B 2.8986 no 4_554
H4 H33A 2.9155 no 4_554
H4 H33C 2.8039 no 4_554
H4 H35B 3.3696 no .
H4 H37B 3.0008 no .
H5 C12 3.2866 no 4_555
H5 C13 3.4957 no 4_555
H5 C25 3.3173 no .
H5 C29 3.5932 no 1_655
H5 H12 2.7288 no 4_555
H5 H13 3.1722 no 4_555
H5 H23A 3.4903 no .
H5 H25B 3.2188 no .
H5 H25C 2.5729 no .
H5 H29A 2.6254 no 1_655
H6 O7 3.1506 no 4_455
H6 C12 3.0471 no 4_555
H6 C13 2.8184 no 4_555
H6 C14 3.4402 no 4_555
H6 C39 3.4254 no 4_455
H6 H12 3.1440 no 4_555
H6 H13 2.7980 no 4_555
H6 H23B 3.3739 no .
H6 H25B 3.1934 no .
H6 H29A 3.5570 no 1_655
H6 H36A 3.3191 no 4_555
H6 H36B 3.2409 no 4_555
H6 H39B 3.2862 no 4_455
H6 H39C 2.8967 no 4_455
H7 O7 2.5920 no 4_455
H7 C34 3.5272 no 4_555
H7 C38 3.5448 no 4_455
H7 H26B 3.5956 no 4_555
H7 H27B 3.5488 no 4_555
H7 H30A 3.4618 no .
H7 H32A 2.9740 no .
H7 H34A 3.3838 no 4_555
H7 H34B 2.7702 no 4_555
H7 H36A 3.4758 no 4_555
H7 H36B 3.2184 no 4_555
H7 H39B 3.4321 no 4_455
H10 C31 3.1695 no 2_445
H10 C33 3.4964 no 2_445
H10 H22B 3.3722 no 2_445
H10 H26A 3.3150 no 2_445
H10 H29C 3.4179 no 2_445
H10 H31A 2.6448 no 2_445
H10 H31B 2.8287 no 2_445
H10 H33B 3.0434 no 2_445
H10 H33C 3.1860 no 2_445
H10 H37A 3.5395 no 3_555
H10 H39C 3.2062 no 1_455
H11 Br1 3.4991 no 3_555
H11 C33 3.5167 no 2_445
H11 H25A 3.3369 no 4_454
H11 H25B 3.2853 no 4_454
H11 H33B 3.0370 no 2_445
H11 H33C 3.1150 no 2_445
H11 H37A 3.4597 no 3_555
H11 H37C 3.4698 no 3_555
H12 Br1 3.0183 no 3_555
H12 C5 3.4896 no 4_454
H12 C25 3.5478 no 4_454
H12 H5 2.7288 no 4_454
H12 H6 3.1440 no 4_454
H12 H25A 3.4919 no 4_454
H12 H25B 3.2355 no 4_454
H12 H25C 3.3350 no 4_454
H13 C5 3.5529 no 4_454
H13 C6 3.3577 no 4_454
H13 C9 3.4808 no 3_555
H13 C14 3.5173 no 3_555
H13 C29 3.1360 no 4_554
H13 C36 3.5402 no .
H13 C37 3.4698 no .
H13 H5 3.1722 no 4_454
H13 H6 2.7980 no 4_454
H13 H29A 2.6601 no 4_554
H13 H29B 3.2341 no 4_554
H13 H29C 3.0120 no 4_554
H13 H36A 3.2881 no .
H13 H36B 3.3500 no .
H13 H37A 2.6657 no .
H14 C12 3.4841 no 3_555
H14 C13 3.4312 no 3_555
H14 C36 3.1426 no .
H14 C37 3.0188 no .
H14 H36A 2.5073 no .
H14 H36B 3.5879 no .
H14 H37A 2.5399 no .
H14 H37C 3.0099 no .
H17 C17 3.0764 no 3_456
H17 C18 2.9777 no 3_456
H17 C40 3.3454 no 1_455
H17 H17 2.7538 no 3_456
H17 H18 2.5610 no 3_456
H17 H24A 3.3598 no 2_445
H17 H24A 3.5314 no 4_455
H17 H24B 3.5818 no 2_445
H17 H25A 3.2792 no 2_445
H17 H25A 3.5686 no 4_455
H17 H40A 3.1849 no 1_455
H17 H40B 3.1587 no 1_455
H17 H40C 3.1289 no 1_455
H18 Br1 3.4796 no 1_455
H18 O5 3.1716 no 3_456
H18 C17 3.2606 no 3_456
H18 C25 3.4913 no 2_445
H18 H17 2.5610 no 3_456
H18 H24A 3.5034 no 4_455
H18 H25A 2.5571 no 2_445
H19 Br1 3.4457 no 1_455
H19 Br3 3.5139 no 1_455
H19 O1 2.8308 no 1_455
H19 C1 2.9680 no 1_455
H19 C2 3.1723 no 1_455
H19 C3 3.0083 no 1_455
H19 H3 2.6638 no 1_455
H20 C1 3.5250 no 1_455
H20 C2 3.0317 no 1_455
H20 C3 3.1118 no 1_455
H20 C4 3.5288 no 1_455
H20 C7 3.3863 no 1_455
H20 C29 3.5932 no .
H20 H3 3.4145 no 1_455
H20 H28B 2.9909 no .
H20 H29A 3.5128 no .
H20 H29B 3.1058 no .
H20 H34B 3.4053 no 4_455
H20 H36B 2.8438 no 4_455
H21 C27 3.4460 no .
H21 C28 3.4697 no .
H21 C29 3.4914 no .
H21 H23A 3.5685 no 4_455
H21 H27A 2.7214 no .
H21 H28B 3.1230 no .
H21 H29B 2.7359 no .
H21 H35B 3.4027 no 4_455
H21 H36B 3.4209 no 4_455
H21 H37B 3.1883 no 4_455
H22A Br3 3.5469 no 4_454
H22A O2 3.1601 no 4_454
H22A O4 3.3402 no 2_455
H22B O4 2.4004 no 2_455
H22B C8 3.5985 no 2_455
H22B H10 3.3722 no 2_455
H23A C4 3.2490 no .
H23A C5 3.2403 no .
H23A C6 3.5927 no .
H23A H4 3.5218 no .
H23A H5 3.4903 no .
H23A H21 3.5685 no 4_554
H23B C5 3.4361 no .
H23B C6 3.2216 no .
H23B C7 3.5332 no .
H23B H6 3.3739 no .
H23B H39B 3.0772 no 4_455
H24A Br3 3.3724 no 4_454
H24A C16 3.1056 no 4_554
H24A C17 3.0364 no 4_554
H24A C18 3.0303 no 4_554
H24A C19 3.1096 no 4_554
H24A C20 3.1802 no 4_554
H24A C21 3.1594 no 4_554
H24A H17 3.3598 no 2_455
H24A H17 3.5314 no 4_554
H24A H18 3.5034 no 4_554
H24A H40A 3.5461 no 2_555
H24B Br3 3.2480 no 4_454
H24B O4 3.2142 no 2_455
H24B C40 3.1299 no 2_555
H24B H17 3.5818 no 2_455
H24B H39A 3.3302 no 2_555
H24B H40A 2.3342 no 2_555
H24B H40B 3.1252 no 2_555
H25A C18 3.2243 no 2_455
H25A H11 3.3369 no 4_555
H25A H12 3.4919 no 4_555
H25A H17 3.2792 no 2_455
H25A H17 3.5686 no 4_554
H25A H18 2.5571 no 2_455
H25A H40A 2.8274 no 2_555
H25B C5 3.4781 no .
H25B C6 3.4609 no .
H25B C11 3.4662 no 4_555
H25B C12 3.4791 no 4_555
H25B H5 3.2188 no .
H25B H6 3.1934 no .
H25B H11 3.2853 no 4_555
H25B H12 3.2355 no 4_555
H25B H39A 3.3533 no 2_555
H25B H39B 3.4714 no 4_455
H25B H39C 3.3294 no 4_455
H25B H40A 3.1869 no 2_555
H25C O5 3.5008 no 4_554
H25C C5 2.9776 no .
H25C C6 3.5504 no .
H25C C15 3.2937 no 4_554
H25C C16 3.2916 no 4_554
H25C H5 2.5729 no .
H25C H12 3.3350 no 4_555
H26A O4 2.4670 no 2_455
H26A C8 3.4313 no 2_455
H26A H10 3.3150 no 2_455
H26B O2 2.2702 no 4_454
H26B O4 3.2301 no 2_455
H26B C1 3.4407 no 4_454
H26B H7 3.5956 no 4_454
H27A O6 2.7742 no .
H27A C15 3.4554 no .
H27A C16 3.5909 no .
H27A C21 3.1832 no .
H27A H21 2.7214 no .
H27B O7 2.7695 no 1_455
H27B C38 3.4771 no 1_455
H27B C40 3.5341 no 1_455
H27B H7 3.5488 no 4_454
H27B H40C 2.9676 no 1_455
H28A Br4 3.1340 no 4_454
H28A O2 3.0900 no 4_454
H28A C32 3.2854 no 4_454
H28A H32A 2.8860 no 4_454
H28A H32B 3.0419 no 4_454
H28A H33A 2.9896 no 4_454
H28B C20 3.0958 no .
H28B C21 3.1706 no .
H28B C32 3.5721 no 4_454
H28B C33 3.1792 no 4_454
H28B H4 3.5670 no 1_455
H28B H20 2.9909 no .
H28B H21 3.1230 no .
H28B H32A 3.3947 no 4_454
H28B H32B 3.5118 no 4_454
H28B H33A 2.2803 no 4_454
H28B H40C 3.5266 no 1_455
H29A C4 3.3484 no 1_455
H29A C5 2.8394 no 1_455
H29A C6 3.3785 no 1_455
H29A C13 3.5318 no 4_455
H29A H4 3.4908 no 1_455
H29A H5 2.6254 no 1_455
H29A H6 3.5570 no 1_455
H29A H13 2.6601 no 4_455
H29A H20 3.5128 no .
H29A H36B 3.3938 no 4_455
H29A H37A 3.5145 no 4_455
H29B C20 3.5486 no .
H29B C21 3.3641 no .
H29B C36 3.4091 no 4_455
H29B C37 3.0800 no 4_455
H29B H13 3.2341 no 4_455
H29B H20 3.1058 no .
H29B H21 2.7359 no .
H29B H36B 2.8209 no 4_455
H29B H37A 2.7059 no 4_455
H29B H37B 2.8204 no 4_455
H29C O3 3.5862 no 2_455
H29C O4 2.8072 no 2_455
H29C C8 3.0119 no 2_455
H29C C9 3.5292 no 2_455
H29C H10 3.4179 no 2_455
H29C H13 3.0120 no 4_455
H29C H37A 3.2804 no 4_455
H30A O1 3.3586 no .
H30A C1 3.1282 no .
H30A C2 3.0602 no .
H30A C7 3.3399 no .
H30A H7 3.4618 no .
H30B Br2 3.3527 no .
H30B O6 2.8210 no .
H31A C10 3.5830 no 2_455
H31A H10 2.6448 no 2_455
H31A H39B 2.8377 no 4_455
H31B H10 2.8287 no 2_455
H31B H37B 3.5789 no 4_455
H32A O2 3.1845 no .
H32A C1 3.5034 no .
H32A C7 3.5181 no .
H32A C28 3.5504 no 4_555
H32A H7 2.9740 no .
H32A H28A 2.8860 no 4_555
H32A H28B 3.3947 no 4_555
H32A H39B 3.3937 no 4_455
H32B Br4 3.5426 no .
H32B O6 2.7991 no .
H32B H4 2.8986 no 4_455
H32B H28A 3.0419 no 4_555
H32B H28B 3.5118 no 4_555
H33A C4 3.4378 no 4_455
H33A C28 3.0565 no 4_555
H33A H3 3.5289 no 4_455
H33A H4 2.9155 no 4_455
H33A H28A 2.9896 no 4_555
H33A H28B 2.2803 no 4_555
H33A H40C 3.1662 no 4_455
H33B C38 3.2847 no 4_455
H33B C39 3.2817 no 4_455
H33B C40 3.4475 no 4_455
H33B H10 3.0434 no 2_455
H33B H11 3.0370 no 2_455
H33B H39A 3.3410 no 4_455
H33B H39B 2.7762 no 4_455
H33B H40A 3.4739 no 4_455
H33B H40C 3.0387 no 4_455
H33C C4 3.4865 no 4_455
H33C C37 3.3759 no 4_455
H33C H3 3.1936 no 4_455
H33C H4 2.8039 no 4_455
H33C H10 3.1860 no 2_455
H33C H11 3.1150 no 2_455
H33C H37A 3.4722 no 4_455
H33C H37B 2.7917 no 4_455
H33C H37C 3.3507 no 4_455
H34A Br2 3.2162 no .
H34A O7 2.7954 no 1_455
H34A H7 3.3838 no 4_454
H34B O2 2.9284 no 4_454
H34B O7 3.4883 no 1_455
H34B C7 3.2870 no 4_454
H34B H7 2.7702 no 4_454
H34B H20 3.4053 no 4_554
H35A Br2 3.2159 no .
H35A O1 2.9059 no .
H35A C1 3.4285 no .
H35A C2 3.2733 no .
H35A C3 2.9416 no .
H35A H3 2.6491 no .
H35B C3 3.0801 no .
H35B C4 3.2643 no .
H35B H3 3.0328 no .
H35B H4 3.3696 no .
H35B H21 3.4027 no 4_554
H36A Br2 3.4827 no .
H36A O7 2.9579 no 1_455
H36A C13 3.4909 no .
H36A C14 3.0836 no .
H36A H6 3.3191 no 4_454
H36A H7 3.4758 no 4_454
H36A H13 3.2881 no .
H36A H14 2.5073 no .
H36B C6 3.2685 no 4_454
H36B C7 3.2590 no 4_454
H36B C20 3.5836 no 4_554
H36B C29 3.5410 no 4_554
H36B H6 3.2409 no 4_454
H36B H7 3.2184 no 4_454
H36B H13 3.3500 no .
H36B H14 3.5879 no .
H36B H20 2.8438 no 4_554
H36B H21 3.4209 no 4_554
H36B H29A 3.3938 no 4_554
H36B H29B 2.8209 no 4_554
H37A C10 3.3932 no 3_555
H37A C11 3.3918 no 3_555
H37A C13 3.2442 no .
H37A C14 3.1914 no .
H37A C29 3.3293 no 4_554
H37A H10 3.5395 no 3_555
H37A H11 3.4597 no 3_555
H37A H13 2.6657 no .
H37A H14 2.5399 no .
H37A H29A 3.5145 no 4_554
H37A H29B 2.7059 no 4_554
H37A H29C 3.2804 no 4_554
H37A H33C 3.4722 no 4_554
H37B C3 3.3176 no .
H37B C4 3.4293 no .
H37B H3 2.7501 no .
H37B H4 3.0008 no .
H37B H21 3.1883 no 4_554
H37B H29B 2.8204 no 4_554
H37B H31B 3.5789 no 4_554
H37B H33C 2.7917 no 4_554
H37C Br1 3.3652 no .
H37C O1 3.5152 no .
H37C C3 3.3062 no .
H37C H3 2.4760 no .
H37C H11 3.4698 no 3_555
H37C H14 3.0099 no .
H37C H33C 3.3507 no 4_554
H39A C39 3.3912 no 3_655
H39A H24B 3.3302 no 2_545
H39A H25B 3.3533 no 2_545
H39A H33B 3.3410 no 4_554
H39A H39A 2.9165 no 3_655
H39A H39B 3.3688 no 3_655
H39A H39C 3.3451 no 3_655
H39B C33 3.5938 no 4_554
H39B H6 3.2862 no 4_554
H39B H7 3.4321 no 4_554
H39B H23B 3.0772 no 4_554
H39B H25B 3.4714 no 4_554
H39B H31A 2.8377 no 4_554
H39B H32A 3.3937 no 4_554
H39B H33B 2.7762 no 4_554
H39B H39A 3.3688 no 3_655
H39C C9 3.1015 no 1_655
H39C C10 2.9545 no 1_655
H39C C11 3.2838 no 1_655
H39C C12 3.5909 no 1_655
H39C C14 3.4806 no 1_655
H39C H6 2.8967 no 4_554
H39C H10 3.2062 no 1_655
H39C H25B 3.3294 no 4_554
H39C H39A 3.3451 no 3_655
H40A C17 3.4121 no 1_655
H40A C24 3.0762 no 2_545
H40A C25 3.1944 no 2_545
H40A H17 3.1849 no 1_655
H40A H24A 3.5461 no 2_545
H40A H24B 2.3342 no 2_545
H40A H25A 2.8274 no 2_545
H40A H25B 3.1869 no 2_545
H40A H33B 3.4739 no 4_554
H40B Br2 3.0038 no 1_655
H40B Br3 3.3802 no 3_656
H40B O5 3.3889 no 1_655
H40B C15 3.5164 no 1_655
H40B C17 3.4182 no 1_655
H40B H17 3.1587 no 1_655
H40B H24B 3.1252 no 2_545
H40C C16 3.1391 no 1_655
H40C C17 2.9705 no 1_655
H40C C18 3.3956 no 1_655
H40C C33 3.5528 no 4_554
H40C H17 3.1289 no 1_655
H40C H27B 2.9676 no 1_655
H40C H28B 3.5266 no 1_655
H40C H33A 3.1662 no 4_554
H40C H33B 3.0387 no 4_554
