# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Saijo
_database_code_depnum_ccdc_archive 'CCDC 1440729'
_audit_update_record             
;
2015-12-07 deposited with the CCDC.
2016-05-26 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C29 H36 Br F3 N O3 P'
_chemical_formula_moiety         'C29 H36 Br F3 N O3 P'
_chemical_formula_weight         614.48
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_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
#------------------------------------------------------------------------------
_cell_length_a                   9.477(5)
_cell_length_b                   15.308(8)
_cell_length_c                   21.114(11)
_cell_angle_alpha                90.0000
_cell_angle_beta                 102.525(10)
_cell_angle_gamma                90.0000
_cell_volume                     2990(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9517
_cell_measurement_theta_min      1.98
_cell_measurement_theta_max      31.27
_cell_measurement_temperature    100
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1272.00
_exptl_absorpt_coefficient_mu    1.480
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.710
_exptl_absorpt_correction_T_max  0.801

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      100
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            53271
_diffrn_reflns_av_unetI/netI     0.0430
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_theta_min         1.976
_diffrn_reflns_theta_max         29.996
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_number_total             8685
_reflns_number_gt                6943
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0874
_refine_ls_R_factor_gt           0.0717
_refine_ls_wR_factor_ref         0.1968
_refine_ls_wR_factor_gt          0.1832
_refine_ls_goodness_of_fit_ref   1.167
_refine_ls_restrained_S_all      1.167
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         8684
_refine_ls_number_parameters     343
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1041P)²+0.1945P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_diff_density_max         1.980
_refine_diff_density_min         -1.220
_refine_ls_extinction_method     none

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
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
Br Br -0.2901 2.4595
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS
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_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.98074(3) 0.32728(2) -0.01024(2) 0.03623(13) Uani 1 1 d . . . . .
P1 P 0.81433(8) 0.31158(5) 0.27072(3) 0.02511(17) Uani 1 1 d . . . . .
F1 F 0.3067(2) 0.23695(12) 0.12022(9) 0.0432(5) Uani 1 1 d . . . . .
F2 F 0.3141(2) 0.36996(13) 0.08990(9) 0.0413(4) Uani 1 1 d . . . . .
F3 F 0.2274(2) 0.33866(14) 0.17313(10) 0.0471(5) Uani 1 1 d . . . . .
O1 O 0.7717(2) 0.47902(13) 0.24793(10) 0.0304(4) Uani 1 1 d . . . . .
O2 O 0.5199(2) 0.25719(14) 0.22097(11) 0.0352(5) Uani 1 1 d . . . . .
O3 O 0.5457(2) 0.60926(12) 0.11561(10) 0.0298(4) Uani 1 1 d . . . . .
N1 N 0.5002(2) 0.48381(14) 0.16651(11) 0.0255(5) Uani 1 1 d . . . . .
C1 C 0.7053(3) 0.40904(18) 0.23412(13) 0.0252(5) Uani 1 1 d . . . . .
C2 C 0.5635(3) 0.40278(17) 0.19416(13) 0.0248(5) Uani 1 1 d . . . . .
C3 C 0.4827(3) 0.32472(18) 0.18865(14) 0.0271(6) Uani 1 1 d . . . . .
C4 C 0.3319(3) 0.31870(18) 0.14194(15) 0.0294(6) Uani 1 1 d . . . . .
C5 C 0.5669(3) 0.53062(18) 0.12562(13) 0.0251(5) Uani 1 1 d . . . . .
C6 C 0.6677(3) 0.48050(18) 0.09280(13) 0.0260(5) Uani 1 1 d . . . . .
C7 C 0.8150(3) 0.49831(18) 0.10795(14) 0.0297(6) Uani 1 1 d . . . . .
H7 H 0.8516 0.5415 0.1396 0.036 Uiso 1 1 calc R U . . .
C8 C 0.9096(3) 0.4536(2) 0.07726(14) 0.0320(6) Uani 1 1 d . . . . .
H8 H 1.0106 0.4646 0.0884 0.038 Uiso 1 1 calc R U . . .
C9 C 0.8523(3) 0.39261(19) 0.02991(14) 0.0295(6) Uani 1 1 d . . . . .
C10 C 0.7051(3) 0.37552(19) 0.01207(13) 0.0289(6) Uani 1 1 d . . . . .
H10 H 0.6682 0.3346 -0.0212 0.035 Uiso 1 1 calc R U . . .
C11 C 0.6127(3) 0.41979(18) 0.04416(13) 0.0280(6) Uani 1 1 d . . . . .
H11 H 0.5117 0.4087 0.0329 0.034 Uiso 1 1 calc R U . . .
C12 C 0.3972(3) 0.52577(18) 0.19718(14) 0.0263(5) Uani 1 1 d . . . . .
C13 C 0.2705(3) 0.56131(19) 0.15944(14) 0.0292(6) Uani 1 1 d . . . . .
H13 H 0.2544 0.5606 0.1134 0.035 Uiso 1 1 calc R U . . .
C14 C 0.1684(3) 0.59771(18) 0.18993(16) 0.0324(6) Uani 1 1 d . . . . .
H14 H 0.0824 0.6220 0.1644 0.039 Uiso 1 1 calc R U . . .
C15 C 0.1901(3) 0.5992(2) 0.25711(17) 0.0372(7) Uani 1 1 d . . . . .
H15 H 0.1189 0.6238 0.2773 0.045 Uiso 1 1 calc R U . . .
C16 C 0.3158(4) 0.5645(2) 0.29461(16) 0.0374(7) Uani 1 1 d . . . . .
H16 H 0.3313 0.5658 0.3406 0.045 Uiso 1 1 calc R U . . .
C17 C 0.4203(3) 0.52754(19) 0.26475(14) 0.0309(6) Uani 1 1 d . . . . .
H17 H 0.5065 0.5038 0.2905 0.037 Uiso 1 1 calc R U . . .
C18 C 0.8151(3) 0.21422(19) 0.22172(14) 0.0299(6) Uani 1 1 d . . . . .
H18A H 0.8944 0.1753 0.2434 0.036 Uiso 1 1 calc R U . . .
H18B H 0.7228 0.1825 0.2186 0.036 Uiso 1 1 calc R U . . .
C19 C 0.8349(4) 0.2356(2) 0.15309(14) 0.0354(6) Uani 1 1 d . . . . .
H19A H 0.9354 0.2554 0.1557 0.042 Uiso 1 1 calc R U . . .
H19B H 0.7695 0.2843 0.1352 0.042 Uiso 1 1 calc R U . . .
C20 C 0.8035(4) 0.1572(2) 0.10666(16) 0.0396(7) Uani 1 1 d . . . . .
H20A H 0.8346 0.1719 0.0661 0.048 Uiso 1 1 calc R U . . .
H20B H 0.8619 0.1068 0.1268 0.048 Uiso 1 1 calc R U . . .
C21 C 0.6444(4) 0.1304(3) 0.0897(2) 0.0590(11) Uani 1 1 d . . . . .
H21A H 0.6322 0.0803 0.0601 0.088 Uiso 1 1 calc R U . . .
H21B H 0.6131 0.1142 0.1294 0.088 Uiso 1 1 calc R U . . .
H21C H 0.5858 0.1794 0.0687 0.088 Uiso 1 1 calc R U . . .
C22 C 0.7616(3) 0.28521(19) 0.34561(13) 0.0288(6) Uani 1 1 d . . . . .
H22A H 0.6598 0.2652 0.3354 0.035 Uiso 1 1 calc R U . . .
H22B H 0.8218 0.2360 0.3666 0.035 Uiso 1 1 calc R U . . .
C23 C 0.7758(3) 0.3614(2) 0.39411(14) 0.0329(6) Uani 1 1 d . . . . .
H23A H 0.8794 0.3747 0.4110 0.039 Uiso 1 1 calc R U . . .
H23B H 0.7292 0.4141 0.3717 0.039 Uiso 1 1 calc R U . . .
C24 C 0.7053(4) 0.3387(2) 0.45047(16) 0.0368(7) Uani 1 1 d . . . . .
H24A H 0.6028 0.3233 0.4331 0.044 Uiso 1 1 calc R U . . .
H24B H 0.7540 0.2867 0.4732 0.044 Uiso 1 1 calc R U . . .
C25 C 0.7128(5) 0.4131(2) 0.49902(17) 0.0488(9) Uani 1 1 d . . . . .
H25A H 0.6661 0.3950 0.5340 0.073 Uiso 1 1 calc R U . . .
H25B H 0.8141 0.4278 0.5172 0.073 Uiso 1 1 calc R U . . .
H25C H 0.6629 0.4644 0.4770 0.073 Uiso 1 1 calc R U . . .
C26 C 0.9958(3) 0.3552(2) 0.28813(14) 0.0291(6) Uani 1 1 d . . . . .
H26A H 1.0176 0.3779 0.2474 0.035 Uiso 1 1 calc R U . . .
H26B H 1.0004 0.4049 0.3184 0.035 Uiso 1 1 calc R U . . .
C27 C 1.1130(3) 0.28811(19) 0.31797(15) 0.0312(6) Uani 1 1 d . . . . .
H27A H 1.0818 0.2564 0.3534 0.037 Uiso 1 1 calc R U . . .
H27B H 1.1238 0.2449 0.2844 0.037 Uiso 1 1 calc R U . . .
C28 C 1.2592(3) 0.3314(2) 0.34473(16) 0.0343(7) Uani 1 1 d . . . . .
H28A H 1.3344 0.2856 0.3548 0.041 Uiso 1 1 calc R U . . .
H28B H 1.2836 0.3697 0.3109 0.041 Uiso 1 1 calc R U . . .
C29 C 1.2616(4) 0.3854(2) 0.40552(17) 0.0471(9) Uani 1 1 d . . . . .
H29A H 1.3576 0.4115 0.4204 0.071 Uiso 1 1 calc R U . . .
H29B H 1.1890 0.4319 0.3957 0.071 Uiso 1 1 calc R U . . .
H29C H 1.2398 0.3477 0.4397 0.071 Uiso 1 1 calc R U . . .

#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Br1 C9 1.910(4) yes . .
P1 C1 1.882(3) yes . .
P1 C18 1.815(4) yes . .
P1 C22 1.805(4) yes . .
P1 C26 1.807(3) yes . .
F1 C4 1.336(4) yes . .
F2 C4 1.331(4) yes . .
F3 C4 1.338(4) yes . .
O1 C1 1.244(4) yes . .
O2 C3 1.247(4) yes . .
O3 C5 1.231(4) yes . .
N1 C2 1.445(4) yes . .
N1 C5 1.376(4) yes . .
N1 C12 1.435(4) yes . .
C1 C2 1.427(4) yes . .
C2 C3 1.410(4) yes . .
C3 C4 1.553(4) yes . .
C5 C6 1.506(5) yes . .
C6 C7 1.390(4) yes . .
C6 C11 1.399(4) yes . .
C7 C8 1.394(5) yes . .
C8 C9 1.389(4) yes . .
C9 C10 1.389(4) yes . .
C10 C11 1.394(5) yes . .
C12 C13 1.399(4) yes . .
C12 C17 1.396(5) yes . .
C13 C14 1.390(5) yes . .
C14 C15 1.389(5) yes . .
C15 C16 1.385(5) yes . .
C16 C17 1.404(5) yes . .
C18 C19 1.536(5) yes . .
C19 C20 1.537(5) yes . .
C20 C21 1.529(6) yes . .
C22 C23 1.539(5) yes . .
C23 C24 1.526(5) yes . .
C24 C25 1.524(5) yes . .
C26 C27 1.543(4) yes . .
C27 C28 1.529(4) yes . .
C28 C29 1.523(5) yes . .
C7 H7 0.950 no . .
C8 H8 0.950 no . .
C10 H10 0.950 no . .
C11 H11 0.950 no . .
C13 H13 0.950 no . .
C14 H14 0.950 no . .
C15 H15 0.950 no . .
C16 H16 0.950 no . .
C17 H17 0.950 no . .
C18 H18A 0.990 no . .
C18 H18B 0.990 no . .
C19 H19A 0.990 no . .
C19 H19B 0.990 no . .
C20 H20A 0.990 no . .
C20 H20B 0.990 no . .
C21 H21A 0.980 no . .
C21 H21B 0.980 no . .
C21 H21C 0.980 no . .
C22 H22A 0.990 no . .
C22 H22B 0.990 no . .
C23 H23A 0.990 no . .
C23 H23B 0.990 no . .
C24 H24A 0.990 no . .
C24 H24B 0.990 no . .
C25 H25A 0.980 no . .
C25 H25B 0.980 no . .
C25 H25C 0.980 no . .
C26 H26A 0.990 no . .
C26 H26B 0.990 no . .
C27 H27A 0.990 no . .
C27 H27B 0.990 no . .
C28 H28A 0.990 no . .
C28 H28B 0.990 no . .
C29 H29A 0.980 no . .
C29 H29B 0.980 no . .
C29 H29C 0.980 no . .

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_2
_geom_angle_site_symmetry_3
C1 P1 C18 119.11(13) yes . . .
C1 P1 C22 107.78(14) yes . . .
C1 P1 C26 101.79(14) yes . . .
C18 P1 C22 110.60(15) yes . . .
C18 P1 C26 107.32(15) yes . . .
C22 P1 C26 109.69(14) yes . . .
C2 N1 C5 119.6(3) yes . . .
C2 N1 C12 117.7(3) yes . . .
C5 N1 C12 120.0(3) yes . . .
P1 C1 O1 112.44(19) yes . . .
P1 C1 C2 123.5(2) yes . . .
O1 C1 C2 124.0(3) yes . . .
N1 C2 C1 115.9(3) yes . . .
N1 C2 C3 121.6(3) yes . . .
C1 C2 C3 122.0(3) yes . . .
O2 C3 C2 125.0(3) yes . . .
O2 C3 C4 114.2(3) yes . . .
C2 C3 C4 120.7(3) yes . . .
F1 C4 F2 106.7(3) yes . . .
F1 C4 F3 106.6(3) yes . . .
F1 C4 C3 110.2(3) yes . . .
F2 C4 F3 107.3(3) yes . . .
F2 C4 C3 115.1(3) yes . . .
F3 C4 C3 110.6(3) yes . . .
O3 C5 N1 122.5(3) yes . . .
O3 C5 C6 121.0(3) yes . . .
N1 C5 C6 116.5(3) yes . . .
C5 C6 C7 120.0(3) yes . . .
C5 C6 C11 120.2(3) yes . . .
C7 C6 C11 119.7(3) yes . . .
C6 C7 C8 120.8(3) yes . . .
C7 C8 C9 118.3(3) yes . . .
Br1 C9 C8 119.0(3) yes . . .
Br1 C9 C10 118.7(3) yes . . .
C8 C9 C10 122.3(3) yes . . .
C9 C10 C11 118.5(3) yes . . .
C6 C11 C10 120.4(3) yes . . .
N1 C12 C13 120.1(3) yes . . .
N1 C12 C17 119.9(3) yes . . .
C13 C12 C17 120.0(3) yes . . .
C12 C13 C14 119.3(3) yes . . .
C13 C14 C15 121.1(3) yes . . .
C14 C15 C16 119.8(4) yes . . .
C15 C16 C17 120.1(3) yes . . .
C12 C17 C16 119.8(3) yes . . .
P1 C18 C19 112.3(2) yes . . .
C18 C19 C20 112.9(3) yes . . .
C19 C20 C21 113.8(4) yes . . .
P1 C22 C23 114.4(3) yes . . .
C22 C23 C24 110.9(3) yes . . .
C23 C24 C25 113.0(3) yes . . .
P1 C26 C27 114.0(3) yes . . .
C26 C27 C28 112.1(3) yes . . .
C27 C28 C29 113.2(3) yes . . .
C6 C7 H7 119.612 no . . .
C8 C7 H7 119.608 no . . .
C7 C8 H8 120.845 no . . .
C9 C8 H8 120.859 no . . .
C9 C10 H10 120.771 no . . .
C11 C10 H10 120.760 no . . .
C6 C11 H11 119.787 no . . .
C10 C11 H11 119.780 no . . .
C12 C13 H13 120.333 no . . .
C14 C13 H13 120.340 no . . .
C13 C14 H14 119.468 no . . .
C15 C14 H14 119.473 no . . .
C14 C15 H15 120.121 no . . .
C16 C15 H15 120.122 no . . .
C15 C16 H16 119.973 no . . .
C17 C16 H16 119.965 no . . .
C12 C17 H17 120.091 no . . .
C16 C17 H17 120.087 no . . .
P1 C18 H18A 109.152 no . . .
P1 C18 H18B 109.146 no . . .
C19 C18 H18A 109.144 no . . .
C19 C18 H18B 109.146 no . . .
H18A C18 H18B 107.863 no . . .
C18 C19 H19A 108.999 no . . .
C18 C19 H19B 108.993 no . . .
C20 C19 H19A 109.007 no . . .
C20 C19 H19B 109.012 no . . .
H19A C19 H19B 107.786 no . . .
C19 C20 H20A 108.797 no . . .
C19 C20 H20B 108.789 no . . .
C21 C20 H20A 108.794 no . . .
C21 C20 H20B 108.790 no . . .
H20A C20 H20B 107.671 no . . .
C20 C21 H21A 109.475 no . . .
C20 C21 H21B 109.471 no . . .
C20 C21 H21C 109.474 no . . .
H21A C21 H21B 109.462 no . . .
H21A C21 H21C 109.472 no . . .
H21B C21 H21C 109.472 no . . .
P1 C22 H22A 108.674 no . . .
P1 C22 H22B 108.668 no . . .
C23 C22 H22A 108.670 no . . .
C23 C22 H22B 108.668 no . . .
H22A C22 H22B 107.595 no . . .
C22 C23 H23A 109.469 no . . .
C22 C23 H23B 109.467 no . . .
C24 C23 H23A 109.469 no . . .
C24 C23 H23B 109.470 no . . .
H23A C23 H23B 108.052 no . . .
C23 C24 H24A 108.989 no . . .
C23 C24 H24B 109.000 no . . .
C25 C24 H24A 108.997 no . . .
C25 C24 H24B 108.989 no . . .
H24A C24 H24B 107.775 no . . .
C24 C25 H25A 109.469 no . . .
C24 C25 H25B 109.470 no . . .
C24 C25 H25C 109.471 no . . .
H25A C25 H25B 109.471 no . . .
H25A C25 H25C 109.466 no . . .
H25B C25 H25C 109.480 no . . .
P1 C26 H26A 108.755 no . . .
P1 C26 H26B 108.746 no . . .
C27 C26 H26A 108.755 no . . .
C27 C26 H26B 108.752 no . . .
H26A C26 H26B 107.645 no . . .
C26 C27 H27A 109.186 no . . .
C26 C27 H27B 109.185 no . . .
C28 C27 H27A 109.182 no . . .
C28 C27 H27B 109.188 no . . .
H27A C27 H27B 107.889 no . . .
C27 C28 H28A 108.942 no . . .
C27 C28 H28B 108.935 no . . .
C29 C28 H28A 108.952 no . . .
C29 C28 H28B 108.935 no . . .
H28A C28 H28B 107.748 no . . .
C28 C29 H29A 109.469 no . . .
C28 C29 H29B 109.474 no . . .
C28 C29 H29C 109.464 no . . .
H29A C29 H29B 109.481 no . . .
H29A C29 H29C 109.469 no . . .
H29B C29 H29C 109.471 no . . .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C1 P1 C18 C19 45.0(3) no . . . .
C18 P1 C1 O1 -137.0(2) no . . . .
C18 P1 C1 C2 42.0(3) no . . . .
C1 P1 C22 C23 -55.4(2) no . . . .
C22 P1 C1 O1 96.0(2) no . . . .
C22 P1 C1 C2 -84.9(3) no . . . .
C1 P1 C26 C27 -178.75(18) no . . . .
C26 P1 C1 O1 -19.3(3) no . . . .
C26 P1 C1 C2 159.7(2) no . . . .
C18 P1 C22 C23 172.79(16) no . . . .
C22 P1 C18 C19 170.59(16) no . . . .
C18 P1 C26 C27 -52.9(3) no . . . .
C26 P1 C18 C19 -69.80(19) no . . . .
C22 P1 C26 C27 67.3(3) no . . . .
C26 P1 C22 C23 54.6(2) no . . . .
C2 N1 C5 O3 -158.3(2) no . . . .
C2 N1 C5 C6 22.1(3) no . . . .
C5 N1 C2 C1 60.8(3) no . . . .
C5 N1 C2 C3 -127.0(3) no . . . .
C2 N1 C12 C13 -137.0(3) no . . . .
C2 N1 C12 C17 40.0(4) no . . . .
C12 N1 C2 C1 -100.6(3) no . . . .
C12 N1 C2 C3 71.6(3) no . . . .
C5 N1 C12 C13 61.6(3) no . . . .
C5 N1 C12 C17 -121.3(3) no . . . .
C12 N1 C5 O3 2.7(4) no . . . .
C12 N1 C5 C6 -176.95(19) no . . . .
P1 C1 C2 N1 -175.73(18) no . . . .
P1 C1 C2 C3 12.1(4) no . . . .
O1 C1 C2 N1 3.2(5) no . . . .
O1 C1 C2 C3 -169.0(3) no . . . .
N1 C2 C3 O2 -165.6(3) no . . . .
N1 C2 C3 C4 11.5(5) no . . . .
C1 C2 C3 O2 6.1(5) no . . . .
C1 C2 C3 C4 -176.8(3) no . . . .
O2 C3 C4 F1 -32.5(4) no . . . .
O2 C3 C4 F2 -153.2(3) no . . . .
O2 C3 C4 F3 85.1(3) no . . . .
C2 C3 C4 F1 150.0(3) no . . . .
C2 C3 C4 F2 29.4(4) no . . . .
C2 C3 C4 F3 -92.3(4) no . . . .
O3 C5 C6 C7 66.9(4) no . . . .
O3 C5 C6 C11 -109.2(3) no . . . .
N1 C5 C6 C7 -113.5(3) no . . . .
N1 C5 C6 C11 70.4(3) no . . . .
C5 C6 C7 C8 -178.9(3) no . . . .
C5 C6 C11 C10 177.7(3) no . . . .
C7 C6 C11 C10 1.7(4) no . . . .
C11 C6 C7 C8 -2.8(4) no . . . .
C6 C7 C8 C9 1.8(4) no . . . .
C7 C8 C9 Br1 -177.5(3) no . . . .
C7 C8 C9 C10 0.5(5) no . . . .
Br1 C9 C10 C11 176.38(17) no . . . .
C8 C9 C10 C11 -1.6(5) no . . . .
C9 C10 C11 C6 0.5(4) no . . . .
N1 C12 C13 C14 176.7(3) no . . . .
N1 C12 C17 C16 -176.7(3) no . . . .
C13 C12 C17 C16 0.4(4) no . . . .
C17 C12 C13 C14 -0.3(4) no . . . .
C12 C13 C14 C15 -0.1(4) no . . . .
C13 C14 C15 C16 0.5(5) no . . . .
C14 C15 C16 C17 -0.5(5) no . . . .
C15 C16 C17 C12 0.0(5) no . . . .
P1 C18 C19 C20 -167.66(17) no . . . .
C18 C19 C20 C21 68.5(4) no . . . .
P1 C22 C23 C24 170.24(16) no . . . .
C22 C23 C24 C25 -178.4(2) no . . . .
P1 C26 C27 C28 -168.14(18) no . . . .
C26 C27 C28 C29 70.3(4) 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_1
_geom_contact_site_symmetry_2
P1 O2 2.883(3) no . .
P1 C3 3.249(4) no . .
F1 O2 2.615(3) no . .
F2 O2 3.479(3) no . .
F2 N1 2.744(3) no . .
F2 C2 2.903(4) no . .
F2 C5 3.402(4) no . .
F2 C11 3.272(4) no . .
F2 C12 3.266(4) no . .
F2 C13 3.342(4) no . .
F3 O2 3.007(3) no . .
F3 N1 3.435(4) no . .
F3 C2 3.269(4) no . .
F3 C12 3.270(4) no . .
F3 C13 3.452(4) no . .
O1 N1 2.768(3) no . .
O1 C5 2.981(4) no . .
O1 C6 3.209(4) no . .
O1 C7 3.085(4) no . .
O1 C12 3.550(4) no . .
O1 C17 3.504(5) no . .
O1 C23 3.566(4) no . .
O1 C26 2.837(4) no . .
O2 C1 2.891(4) no . .
O2 C18 2.871(4) no . .
O2 C19 3.596(5) no . .
O2 C22 3.121(4) no . .
O3 C2 3.556(4) no . .
O3 C7 3.099(4) no . .
O3 C11 3.392(4) no . .
O3 C12 2.762(4) no . .
O3 C13 3.040(4) no . .
N1 C4 2.974(4) no . .
N1 C7 3.475(5) no . .
N1 C11 3.157(4) no . .
C1 C5 3.022(4) no . .
C1 C6 3.125(5) no . .
C1 C7 3.353(5) no . .
C1 C12 3.368(4) no . .
C1 C17 3.430(5) no . .
C1 C19 3.521(5) no . .
C1 C23 3.378(5) no . .
C2 C6 2.808(5) no . .
C2 C11 3.310(5) no . .
C2 C17 2.930(5) no . .
C3 C5 3.578(5) no . .
C3 C12 3.198(5) no . .
C3 C18 3.510(5) no . .
C4 C12 3.388(5) no . .
C5 C13 3.080(5) no . .
C5 C17 3.511(5) no . .
C6 C9 2.765(5) no . .
C7 C10 2.793(4) no . .
C8 C11 2.796(5) no . .
C9 C19 3.572(5) no . .
C12 C15 2.792(5) no . .
C13 C16 2.793(5) no . .
C14 C17 2.777(4) no . .
C18 C21 3.175(5) no . .
C18 C27 3.300(4) no . .
C19 C26 3.453(5) no . .
C22 C27 3.504(5) no . .
C23 C26 3.374(5) no . .
C26 C29 3.161(5) no . .
Br1 F2 3.461(3) no . 1_655
Br1 C24 3.527(4) no . 4_554
F1 C15 3.335(4) no . 2_545
F1 C16 3.529(5) no . 2_545
F1 C25 3.410(5) no . 4_454
F2 Br1 3.461(3) no . 1_455
F3 C27 3.545(5) no . 1_455
F3 C28 3.572(5) no . 1_455
O2 C15 3.229(4) no . 2_545
O3 C10 3.192(4) no . 3_665
O3 C11 3.411(4) no . 3_665
O3 C22 3.258(4) no . 2_655
O3 C27 3.555(4) no . 2_655
C10 O3 3.192(4) no . 3_665
C11 O3 3.411(4) no . 3_665
C11 C11 3.513(4) no . 3_665
C15 F1 3.335(4) no . 2_555
C15 O2 3.229(4) no . 2_555
C16 F1 3.529(5) no . 2_555
C22 O3 3.258(4) no . 2_645
C24 Br1 3.527(4) no . 4_455
C25 F1 3.410(5) no . 4_555
C27 F3 3.545(5) no . 1_655
C27 O3 3.555(4) no . 2_645
C28 F3 3.572(5) no . 1_655
Br1 H8 2.9295 no . .
Br1 H10 2.9221 no . .
Br1 H20A 3.3379 no . .
P1 H19A 3.0269 no . .
P1 H19B 2.8307 no . .
P1 H23A 3.0489 no . .
P1 H23B 2.8986 no . .
P1 H27A 2.8758 no . .
P1 H27B 3.0588 no . .
F1 H21B 3.4285 no . .
F1 H21C 3.1946 no . .
F2 H11 2.5067 no . .
F2 H13 3.0332 no . .
O1 H7 2.7334 no . .
O1 H17 2.8709 no . .
O1 H23B 2.9037 no . .
O1 H26A 2.8000 no . .
O1 H26B 2.6079 no . .
O2 H18B 2.2470 no . .
O2 H19B 3.3019 no . .
O2 H21B 3.1695 no . .
O2 H22A 2.4939 no . .
O3 H7 3.0173 no . .
O3 H11 3.5123 no . .
O3 H13 2.8496 no . .
N1 H11 3.0696 no . .
N1 H13 2.6323 no . .
N1 H17 2.6226 no . .
C1 H7 3.3487 no . .
C1 H17 2.8354 no . .
C1 H18B 3.4905 no . .
C1 H19B 2.9882 no . .
C1 H22A 3.1630 no . .
C1 H23B 2.8645 no . .
C1 H26A 2.9502 no . .
C1 H26B 2.9719 no . .
C2 H11 3.3336 no . .
C2 H17 2.7002 no . .
C2 H19B 3.1155 no . .
C3 H11 3.5957 no . .
C3 H17 3.4604 no . .
C3 H18B 3.1133 no . .
C3 H19B 3.2208 no . .
C3 H22A 3.3150 no . .
C4 H11 3.4351 no . .
C5 H7 2.6556 no . .
C5 H11 2.6729 no . .
C5 H13 2.9515 no . .
C6 H8 3.2802 no . .
C6 H10 3.2850 no . .
C6 H19B 3.2222 no . .
C7 H11 3.2674 no . .
C7 H19B 3.3706 no . .
C8 H10 3.2880 no . .
C8 H19A 3.4395 no . .
C8 H19B 3.2686 no . .
C9 H7 3.2497 no . .
C9 H11 3.2513 no . .
C9 H19A 3.3432 no . .
C9 H19B 3.0112 no . .
C9 H20A 3.4762 no . .
C10 H8 3.2886 no . .
C10 H19B 2.8977 no . .
C10 H20A 3.4522 no . .
C10 H21C 3.5086 no . .
C11 H7 3.2675 no . .
C11 H19B 2.9950 no . .
C12 H14 3.2640 no . .
C12 H16 3.2795 no . .
C13 H15 3.2738 no . .
C13 H17 3.2784 no . .
C14 H16 3.2573 no . .
C15 H13 3.2749 no . .
C15 H17 3.2720 no . .
C16 H14 3.2536 no . .
C17 H13 3.2794 no . .
C17 H15 3.2750 no . .
C18 H20A 3.3930 no . .
C18 H20B 2.7028 no . .
C18 H21B 2.8615 no . .
C18 H21C 3.5214 no . .
C18 H22A 3.1732 no . .
C18 H22B 3.0640 no . .
C18 H26A 3.1309 no . .
C18 H27A 3.3898 no . .
C18 H27B 2.9750 no . .
C19 H21A 3.3999 no . .
C19 H21B 2.7682 no . .
C19 H21C 2.7682 no . .
C19 H26A 3.1959 no . .
C19 H27B 3.4515 no . .
C20 H18A 2.8408 no . .
C20 H18B 2.6650 no . .
C21 H18B 2.7781 no . .
C21 H19A 3.3980 no . .
C21 H19B 2.7175 no . .
C22 H18A 3.2027 no . .
C22 H18B 3.0615 no . .
C22 H24A 2.6869 no . .
C22 H24B 2.7114 no . .
C22 H26B 3.0614 no . .
C22 H27A 3.0361 no . .
C23 H25A 3.3772 no . .
C23 H25B 2.7407 no . .
C23 H25C 2.7407 no . .
C23 H26B 2.9996 no . .
C23 H27A 3.5794 no . .
C24 H22A 2.6266 no . .
C24 H22B 2.7699 no . .
C25 H23A 2.7504 no . .
C25 H23B 2.7270 no . .
C26 H18A 3.0011 no . .
C26 H19A 3.1276 no . .
C26 H22B 3.1591 no . .
C26 H23A 3.0464 no . .
C26 H23B 3.4993 no . .
C26 H28A 3.3840 no . .
C26 H28B 2.6735 no . .
C26 H29B 2.8427 no . .
C26 H29C 3.5196 no . .
C27 H18A 2.8885 no . .
C27 H19A 3.5101 no . .
C27 H22B 3.2465 no . .
C27 H23A 3.5222 no . .
C27 H29A 3.3816 no . .
C27 H29B 2.7458 no . .
C27 H29C 2.7458 no . .
C28 H26A 2.8159 no . .
C28 H26B 2.6456 no . .
C29 H26B 2.7611 no . .
C29 H27A 2.6836 no . .
C29 H27B 3.3794 no . .
H7 H8 2.3509 no . .
H7 H26A 3.5173 no . .
H8 H26A 3.5962 no . .
H10 H11 2.3515 no . .
H10 H19B 3.3245 no . .
H10 H20A 3.2910 no . .
H10 H21C 3.2414 no . .
H11 H19B 3.4599 no . .
H13 H14 2.3370 no . .
H14 H15 2.3328 no . .
H15 H16 2.3361 no . .
H16 H17 2.3545 no . .
H17 H23B 2.7761 no . .
H18A H19A 2.3226 no . .
H18A H19B 2.8681 no . .
H18A H20B 2.6314 no . .
H18A H21B 3.3145 no . .
H18A H22A 3.5342 no . .
H18A H22B 2.9808 no . .
H18A H26A 3.3089 no . .
H18A H27A 2.8823 no . .
H18A H27B 2.4076 no . .
H18B H19A 2.8685 no . .
H18B H19B 2.4612 no . .
H18B H20B 2.8190 no . .
H18B H21B 2.2065 no . .
H18B H21C 3.1496 no . .
H18B H22A 2.9465 no . .
H18B H22B 3.1695 no . .
H19A H20A 2.3112 no . .
H19A H20B 2.4184 no . .
H19A H26A 2.6863 no . .
H19A H27B 2.9147 no . .
H19B H20A 2.4207 no . .
H19B H20B 2.8713 no . .
H19B H21B 2.9847 no . .
H19B H21C 2.5537 no . .
H19B H26A 3.2829 no . .
H20A H21A 2.3572 no . .
H20A H21B 2.8621 no . .
H20A H21C 2.3735 no . .
H20B H21A 2.3571 no . .
H20B H21B 2.3735 no . .
H20B H21C 2.8621 no . .
H22A H23A 2.8721 no . .
H22A H23B 2.4479 no . .
H22A H24A 2.4122 no . .
H22A H24B 2.8721 no . .
H22B H23A 2.3379 no . .
H22B H23B 2.8733 no . .
H22B H24A 3.0541 no . .
H22B H24B 2.5910 no . .
H22B H26B 3.3664 no . .
H22B H27A 2.5586 no . .
H23A H24A 2.8701 no . .
H23A H24B 2.3732 no . .
H23A H25B 2.5832 no . .
H23A H25C 3.0463 no . .
H23A H26B 2.5137 no . .
H23A H27A 3.0744 no . .
H23A H29B 3.1445 no . .
H23A H29C 3.3628 no . .
H23B H24A 2.3915 no . .
H23B H24B 2.8702 no . .
H23B H25B 3.0107 no . .
H23B H25C 2.5583 no . .
H23B H26B 3.0233 no . .
H24A H25A 2.3564 no . .
H24A H25B 2.8602 no . .
H24A H25C 2.3708 no . .
H24B H25A 2.3563 no . .
H24B H25B 2.3707 no . .
H24B H25C 2.8601 no . .
H26A H27A 2.8725 no . .
H26A H27B 2.3293 no . .
H26A H28B 2.5882 no . .
H26A H29B 3.3037 no . .
H26B H27A 2.4626 no . .
H26B H27B 2.8717 no . .
H26B H28A 3.5907 no . .
H26B H28B 2.7760 no . .
H26B H29A 3.5970 no . .
H26B H29B 2.1814 no . .
H26B H29C 3.1542 no . .
H27A H28A 2.4291 no . .
H27A H28B 2.8670 no . .
H27A H29A 3.5858 no . .
H27A H29B 2.9409 no . .
H27A H29C 2.5158 no . .
H27B H28A 2.3012 no . .
H27B H28B 2.4267 no . .
H27B H29C 3.5868 no . .
H28A H29A 2.3541 no . .
H28A H29B 2.8586 no . .
H28A H29C 2.3691 no . .
H28B H29A 2.3541 no . .
H28B H29B 2.3691 no . .
H28B H29C 2.8587 no . .
Br1 H8 3.5978 no . 3_765
Br1 H13 3.2492 no . 3_665
Br1 H14 3.2727 no . 3_665
Br1 H24A 2.9472 no . 4_554
Br1 H24B 3.2035 no . 4_554
Br1 H28A 3.3635 no . 4_454
Br1 H29C 3.5296 no . 4_454
F1 H15 2.7421 no . 2_545
F1 H16 3.1185 no . 2_545
F1 H24B 3.0559 no . 4_454
F1 H25A 2.8490 no . 4_454
F1 H25B 3.3406 no . 4_454
F2 H8 3.2142 no . 1_455
F2 H24B 3.3964 no . 4_454
F3 H8 3.0889 no . 1_455
F3 H19A 2.9961 no . 1_455
F3 H26A 2.8507 no . 1_455
F3 H27B 3.0900 no . 1_455
F3 H28B 2.8798 no . 1_455
O1 H18A 3.4148 no . 2_655
O1 H18B 3.1922 no . 2_655
O1 H21B 3.3100 no . 2_655
O2 H14 3.4782 no . 2_545
O2 H15 2.4336 no . 2_545
O3 H10 2.6582 no . 3_665
O3 H11 3.0769 no . 3_665
O3 H18A 3.0783 no . 2_655
O3 H22B 2.2973 no . 2_655
O3 H27A 2.7022 no . 2_655
O3 H27B 3.5798 no . 2_655
N1 H18A 3.5190 no . 2_655
C3 H15 3.3473 no . 2_545
C3 H28B 3.5782 no . 1_455
C4 H15 3.4180 no . 2_545
C5 H10 3.4565 no . 3_665
C5 H11 3.3975 no . 3_665
C5 H18A 3.4999 no . 2_655
C5 H22B 3.3088 no . 2_655
C6 H11 3.2951 no . 3_665
C7 H14 3.1810 no . 1_655
C8 H13 3.5864 no . 1_655
C8 H14 3.3773 no . 1_655
C9 H13 3.0610 no . 3_665
C10 H13 2.9270 no . 3_665
C11 H11 3.1784 no . 3_665
C12 H18A 3.1045 no . 2_655
C12 H27B 3.3879 no . 2_655
C13 H8 2.9842 no . 1_455
C13 H10 3.4820 no . 3_665
C13 H27A 3.3337 no . 2_655
C13 H27B 3.1294 no . 2_655
C13 H28A 3.5693 no . 2_655
C14 H7 3.0822 no . 1_455
C14 H8 3.0971 no . 1_455
C14 H27B 2.9644 no . 2_655
C14 H28A 3.0260 no . 2_655
C15 H27B 3.0872 no . 2_655
C16 H18A 3.4662 no . 2_655
C16 H20B 3.2104 no . 2_655
C16 H27B 3.3395 no . 2_655
C16 H28B 3.0247 no . 1_455
C16 H29A 3.4986 no . 1_455
C16 H29B 3.3518 no . 1_455
C17 H18A 2.8908 no . 2_655
C17 H20B 2.9882 no . 2_655
C17 H27B 3.4839 no . 2_655
C17 H28B 3.0015 no . 1_455
C20 H17 3.4324 no . 2_645
C20 H25C 3.4903 no . 2_645
C20 H29C 3.4465 no . 4_454
C21 H23B 3.5554 no . 2_645
C21 H25B 3.2942 no . 4_454
C21 H25C 3.5908 no . 2_645
C21 H29C 3.4939 no . 4_454
C23 H21A 3.5439 no . 2_655
C24 H29A 3.4058 no . 1_455
C25 H16 3.5155 no . 3_666
C25 H21A 3.3258 no . 2_655
C25 H29A 3.4156 no . 1_455
C25 H29A 3.3235 no . 3_766
C25 H29B 3.2472 no . 3_766
C28 H14 3.5631 no . 2_645
C28 H24A 3.3856 no . 1_655
C29 H16 3.2145 no . 1_655
C29 H20A 3.4245 no . 4_555
C29 H24A 3.2986 no . 1_655
C29 H25B 3.4437 no . 3_766
C29 H25C 3.3428 no . 3_766
H7 C14 3.0822 no . 1_655
H7 H14 2.4660 no . 1_655
H7 H22A 3.4715 no . 2_655
H7 H22B 3.3899 no . 2_655
H8 Br1 3.5978 no . 3_765
H8 F2 3.2142 no . 1_655
H8 F3 3.0889 no . 1_655
H8 C13 2.9842 no . 1_655
H8 C14 3.0971 no . 1_655
H8 H13 2.6922 no . 1_655
H8 H14 2.8930 no . 1_655
H10 O3 2.6582 no . 3_665
H10 C5 3.4565 no . 3_665
H10 C13 3.4820 no . 3_665
H10 H13 2.7425 no . 3_665
H10 H27A 2.9449 no . 4_454
H10 H29C 3.0285 no . 4_454
H11 O3 3.0769 no . 3_665
H11 C5 3.3975 no . 3_665
H11 C6 3.2951 no . 3_665
H11 C11 3.1784 no . 3_665
H11 H11 3.1092 no . 3_665
H13 Br1 3.2492 no . 3_665
H13 C8 3.5864 no . 1_455
H13 C9 3.0610 no . 3_665
H13 C10 2.9270 no . 3_665
H13 H8 2.6922 no . 1_455
H13 H10 2.7425 no . 3_665
H13 H27A 3.3782 no . 2_655
H13 H27B 3.5872 no . 2_655
H14 Br1 3.2727 no . 3_665
H14 O2 3.4782 no . 2_555
H14 C7 3.1810 no . 1_455
H14 C8 3.3773 no . 1_455
H14 C28 3.5631 no . 2_655
H14 H7 2.4660 no . 1_455
H14 H8 2.8930 no . 1_455
H14 H22A 3.1748 no . 2_555
H14 H27B 3.3402 no . 2_655
H14 H28A 2.6829 no . 2_655
H15 F1 2.7421 no . 2_555
H15 O2 2.4336 no . 2_555
H15 C3 3.3473 no . 2_555
H15 C4 3.4180 no . 2_555
H15 H18B 3.3803 no . 2_555
H15 H21B 3.2583 no . 2_555
H15 H27B 3.5295 no . 2_655
H16 F1 3.1185 no . 2_555
H16 C25 3.5155 no . 3_666
H16 C29 3.2145 no . 1_455
H16 H20B 2.9077 no . 2_655
H16 H25A 2.7093 no . 3_666
H16 H25B 3.5657 no . 3_666
H16 H28B 3.0799 no . 1_455
H16 H29A 2.8809 no . 1_455
H16 H29B 2.8385 no . 1_455
H17 C20 3.4324 no . 2_655
H17 H18A 2.9279 no . 2_655
H17 H20B 2.4803 no . 2_655
H17 H28B 3.0422 no . 1_455
H18A O1 3.4148 no . 2_645
H18A O3 3.0783 no . 2_645
H18A N1 3.5190 no . 2_645
H18A C5 3.4999 no . 2_645
H18A C12 3.1045 no . 2_645
H18A C16 3.4662 no . 2_645
H18A C17 2.8908 no . 2_645
H18A H17 2.9279 no . 2_645
H18B O1 3.1922 no . 2_645
H18B H15 3.3803 no . 2_545
H19A F3 2.9961 no . 1_655
H20A C29 3.4245 no . 4_454
H20A H25A 3.5068 no . 4_554
H20A H25C 3.3057 no . 2_645
H20A H29A 3.3817 no . 4_454
H20A H29C 2.6427 no . 4_454
H20B C16 3.2104 no . 2_645
H20B C17 2.9882 no . 2_645
H20B H16 2.9077 no . 2_645
H20B H17 2.4803 no . 2_645
H20B H23B 3.0761 no . 2_645
H20B H25C 3.0639 no . 2_645
H21A C23 3.5439 no . 2_645
H21A C25 3.3258 no . 2_645
H21A H23A 3.2122 no . 2_645
H21A H23A 3.5846 no . 4_454
H21A H23B 3.0751 no . 2_645
H21A H25B 2.9554 no . 2_645
H21A H25B 2.9560 no . 4_454
H21A H25C 2.8625 no . 2_645
H21A H29C 3.1374 no . 4_454
H21B O1 3.3100 no . 2_645
H21B H15 3.2583 no . 2_545
H21B H23B 3.4113 no . 2_645
H21B H25B 3.3379 no . 4_454
H21C H23A 3.5738 no . 4_454
H21C H24B 3.3871 no . 4_454
H21C H25B 3.0474 no . 4_454
H21C H29C 3.3838 no . 4_454
H22A H7 3.4715 no . 2_645
H22A H14 3.1748 no . 2_545
H22A H28A 3.2125 no . 1_455
H22B O3 2.2973 no . 2_645
H22B C5 3.3088 no . 2_645
H22B H7 3.3899 no . 2_645
H23A H21A 3.2122 no . 2_655
H23A H21A 3.5846 no . 4_555
H23A H21C 3.5738 no . 4_555
H23B C21 3.5554 no . 2_655
H23B H20B 3.0761 no . 2_655
H23B H21A 3.0751 no . 2_655
H23B H21B 3.4113 no . 2_655
H24A Br1 2.9472 no . 4_455
H24A C28 3.3856 no . 1_455
H24A C29 3.2986 no . 1_455
H24A H28A 2.7763 no . 1_455
H24A H28B 3.5956 no . 1_455
H24A H29A 2.6499 no . 1_455
H24A H29C 3.4924 no . 1_455
H24B Br1 3.2035 no . 4_455
H24B F1 3.0559 no . 4_555
H24B F2 3.3964 no . 4_555
H24B H21C 3.3871 no . 4_555
H25A F1 2.8490 no . 4_555
H25A H16 2.7093 no . 3_666
H25A H20A 3.5068 no . 4_455
H25A H29A 3.3658 no . 1_455
H25A H29A 3.1381 no . 3_766
H25A H29B 3.1984 no . 3_766
H25B F1 3.3406 no . 4_555
H25B C21 3.2942 no . 4_555
H25B C29 3.4437 no . 3_766
H25B H16 3.5657 no . 3_666
H25B H21A 2.9554 no . 2_655
H25B H21A 2.9560 no . 4_555
H25B H21B 3.3379 no . 4_555
H25B H21C 3.0474 no . 4_555
H25B H29A 3.3720 no . 3_766
H25B H29B 2.8325 no . 3_766
H25C C20 3.4903 no . 2_655
H25C C21 3.5908 no . 2_655
H25C C29 3.3428 no . 3_766
H25C H20A 3.3057 no . 2_655
H25C H20B 3.0639 no . 2_655
H25C H21A 2.8625 no . 2_655
H25C H25C 3.5993 no . 3_666
H25C H29A 2.9932 no . 1_455
H25C H29A 2.9195 no . 3_766
H25C H29B 3.1748 no . 3_766
H25C H29C 3.3929 no . 3_766
H26A F3 2.8507 no . 1_655
H27A O3 2.7022 no . 2_645
H27A C13 3.3337 no . 2_645
H27A H10 2.9449 no . 4_555
H27A H13 3.3782 no . 2_645
H27B F3 3.0900 no . 1_655
H27B O3 3.5798 no . 2_645
H27B C12 3.3879 no . 2_645
H27B C13 3.1294 no . 2_645
H27B C14 2.9644 no . 2_645
H27B C15 3.0872 no . 2_645
H27B C16 3.3395 no . 2_645
H27B C17 3.4839 no . 2_645
H27B H13 3.5872 no . 2_645
H27B H14 3.3402 no . 2_645
H27B H15 3.5295 no . 2_645
H28A Br1 3.3635 no . 4_555
H28A C13 3.5693 no . 2_645
H28A C14 3.0260 no . 2_645
H28A H14 2.6829 no . 2_645
H28A H22A 3.2125 no . 1_655
H28A H24A 2.7763 no . 1_655
H28B F3 2.8798 no . 1_655
H28B C3 3.5782 no . 1_655
H28B C16 3.0247 no . 1_655
H28B C17 3.0015 no . 1_655
H28B H16 3.0799 no . 1_655
H28B H17 3.0422 no . 1_655
H28B H24A 3.5956 no . 1_655
H29A C16 3.4986 no . 1_655
H29A C24 3.4058 no . 1_655
H29A C25 3.4156 no . 1_655
H29A C25 3.3235 no . 3_766
H29A H16 2.8809 no . 1_655
H29A H20A 3.3817 no . 4_555
H29A H24A 2.6499 no . 1_655
H29A H25A 3.3658 no . 1_655
H29A H25A 3.1381 no . 3_766
H29A H25B 3.3720 no . 3_766
H29A H25C 2.9932 no . 1_655
H29A H25C 2.9195 no . 3_766
H29B C16 3.3518 no . 1_655
H29B C25 3.2472 no . 3_766
H29B H16 2.8385 no . 1_655
H29B H25A 3.1984 no . 3_766
H29B H25B 2.8325 no . 3_766
H29B H25C 3.1748 no . 3_766
H29C Br1 3.5296 no . 4_555
H29C C20 3.4465 no . 4_555
H29C C21 3.4939 no . 4_555
H29C H10 3.0285 no . 4_555
H29C H20A 2.6427 no . 4_555
H29C H21A 3.1374 no . 4_555
H29C H21C 3.3838 no . 4_555
H29C H24A 3.4924 no . 1_655
H29C H25C 3.3929 no . 3_766

#==============================================================================
_shelxl_version_number           2013-2
