# Electronic Supplementary Material (ESI) for Chemical Science.
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1480947'
_audit_update_record             
;
2016-05-19 deposited with the CCDC.
2016-07-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 (IPr)PBr3
;
_contact_author_fax              '+44 1865 272690'
_chemical_name_common            .
_chemical_melting_point          .
_chemical_formula_moiety         'C27 H36 Br3 N2 P'
_chemical_formula_sum            'C27 H36 Br3 N2 P'
_chemical_formula_weight         659.28

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.28300(10)
_cell_length_b                   18.30220(10)
_cell_length_c                   15.64950(10)
_cell_angle_alpha                90
_cell_angle_beta                 108.0790(10)
_cell_angle_gamma                90
_cell_volume                     2799.85(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    21180
_cell_measurement_theta_min      3.8291
_cell_measurement_theta_max      76.1270

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_F_000             1328
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    6.011
_shelx_estimated_absorpt_T_min   0.304
_shelx_estimated_absorpt_T_max   0.532
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.64943
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4102
_diffrn_reflns_number            31191
_diffrn_reflns_av_unetI/netI     0.0117
_diffrn_reflns_av_R_equivalents  0.0198
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.829
_diffrn_reflns_theta_max         76.118
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5822
_reflns_number_gt                5719
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_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.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'WinGX (Farrugia, 2005)'
_computing_publication_material  'XCIF (Sheldrick, 2001)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0242P)²+2.6748P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     .
_atom_sites_solution_secondary   .
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5822
_refine_ls_number_parameters     326
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0242
_refine_ls_R_factor_gt           0.0236
_refine_ls_wR_factor_ref         0.0580
_refine_ls_wR_factor_gt          0.0577
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_restrained_S_all      1.138
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
P1 P 0.92613(4) 0.19645(3) 0.22749(3) 0.01778(10) Uani 1 1 d . . . . .
Br1 Br 0.95657(2) 0.06364(2) 0.25673(2) 0.02488(6) Uani 1 1 d . . . . .
Br2 Br 0.88885(2) 0.33230(2) 0.19417(2) 0.02604(6) Uani 1 1 d . . . . .
Br3 Br 1.14343(2) 0.20750(2) 0.23006(2) 0.02294(6) Uani 1 1 d . . . . .
C1 C 0.93768(17) 0.21113(9) 0.34802(11) 0.0124(3) Uani 1 1 d . . . . .
N1 N 1.03865(14) 0.20181(7) 0.42687(10) 0.0120(3) Uani 1 1 d . . . . .
C2 C 0.98364(18) 0.20119(9) 0.49690(12) 0.0151(3) Uani 1 1 d . . . . .
H2 H 1.0305(13) 0.19536(18) 0.5561(16) 0.018 Uiso 1 1 calc R U . . .
C3 C 0.84752(18) 0.21084(10) 0.46118(12) 0.0158(3) Uani 1 1 d . . . . .
H3 H 0.7825(17) 0.21217(10) 0.4932(8) 0.019 Uiso 1 1 calc R U . . .
N2 N 0.82003(14) 0.21841(8) 0.36965(10) 0.0125(3) Uani 1 1 d . . . . .
C4 C 1.18722(16) 0.19961(9) 0.44706(11) 0.0137(3) Uani 1 1 d . . . . .
C5 C 1.25399(18) 0.13369(10) 0.47755(12) 0.0167(3) Uani 1 1 d . . . . .
C6 C 1.39743(19) 0.13531(11) 0.50549(13) 0.0230(4) Uani 1 1 d . . . . .
H6 H 1.4451(14) 0.0936(12) 0.5258(6) 0.028 Uiso 1 1 calc R U . . .
C7 C 1.46731(19) 0.19924(12) 0.50270(15) 0.0270(4) Uani 1 1 d . . . . .
H7 H 1.566(3) 0.19914(12) 0.5224(6) 0.032 Uiso 1 1 calc R U . . .
C8 C 1.39734(19) 0.26347(11) 0.47198(14) 0.0233(4) Uani 1 1 d . . . . .
H8 H 1.4464(14) 0.3059(12) 0.46976(15) 0.028 Uiso 1 1 calc R U . . .
C9 C 1.25444(18) 0.26590(10) 0.44424(12) 0.0167(3) Uani 1 1 d . . . . .
C10 C 1.1800(2) 0.06331(10) 0.48473(14) 0.0236(4) Uani 1 1 d . . . . .
H10 H 1.084(3) 0.06920(19) 0.4497(9) 0.028 Uiso 1 1 calc R U . . .
C11 C 1.2369(3) -0.00185(13) 0.44609(18) 0.0397(6) Uani 1 1 d . . . . .
H11A H 1.1812(16) -0.0431(8) 0.4441(13) 0.060 Uiso 1 1 calc R U . . .
H11B H 1.3267(18) -0.0119(7) 0.4829(10) 0.060 Uiso 1 1 calc R U . . .
H11C H 1.238(2) 0.0094(5) 0.3875(12) 0.060 Uiso 1 1 calc R U . . .
C12 C 1.1867(2) 0.04802(12) 0.58210(16) 0.0318(5) Uani 1 1 d . . . . .
H12A H 1.1455(18) 0.0023(9) 0.5854(3) 0.048 Uiso 1 1 calc R U . . .
H12B H 1.1396(18) 0.0853(8) 0.6024(6) 0.048 Uiso 1 1 calc R U . . .
H12C H 1.2793(16) 0.0470(10) 0.6188(7) 0.048 Uiso 1 1 calc R U . . .
C13 C 1.17891(19) 0.33750(10) 0.41644(13) 0.0194(4) Uani 1 1 d . . . . .
H13 H 1.088(2) 0.3259(3) 0.3730(11) 0.023 Uiso 1 1 calc R U . . .
C14 C 1.2513(3) 0.38983(13) 0.37023(19) 0.0380(5) Uani 1 1 d . . . . .
H14A H 1.1971(14) 0.4306(9) 0.3505(13) 0.057 Uiso 1 1 calc R U . . .
H14B H 1.2666(19) 0.3666(6) 0.3217(12) 0.057 Uiso 1 1 calc R U . . .
H14C H 1.3341(18) 0.4040(9) 0.4105(8) 0.057 Uiso 1 1 calc R U . . .
C15 C 1.1537(2) 0.37516(11) 0.49744(15) 0.0282(4) Uani 1 1 d . . . . .
H15A H 1.1011(17) 0.4192(9) 0.4778(4) 0.042 Uiso 1 1 calc R U . . .
H15B H 1.2404(14) 0.3875(9) 0.5411(9) 0.042 Uiso 1 1 calc R U . . .
H15C H 1.1039(17) 0.3426(6) 0.5245(8) 0.042 Uiso 1 1 calc R U . . .
C16 C 0.68797(17) 0.24610(10) 0.31336(11) 0.0143(3) Uani 1 1 d . . . . .
C17 C 0.59085(18) 0.19744(10) 0.26145(12) 0.0162(3) Uani 1 1 d . . . . .
C18 C 0.46535(18) 0.22736(11) 0.21085(13) 0.0215(4) Uani 1 1 d . . . . .
H18 H 0.3969(18) 0.1962(8) 0.1729(10) 0.026 Uiso 1 1 calc R U . . .
C19 C 0.43850(19) 0.30072(11) 0.21460(14) 0.0246(4) Uani 1 1 d . . . . .
H19 H 0.353(2) 0.3199(5) 0.1791(10) 0.030 Uiso 1 1 calc R U . . .
C20 C 0.53575(19) 0.34689(11) 0.26974(14) 0.0230(4) Uani 1 1 d . . . . .
H20 H 0.5150(6) 0.3961(14) 0.27288(17) 0.028 Uiso 1 1 calc R U . . .
C21 C 0.66348(18) 0.32123(10) 0.32037(13) 0.0179(3) Uani 1 1 d . . . . .
C22 C 0.61008(18) 0.11526(10) 0.26253(13) 0.0189(4) Uani 1 1 d . . . . .
H22 H 0.700(2) 0.1048(3) 0.2964(9) 0.023 Uiso 1 1 calc R U . . .
C23 C 0.5849(2) 0.08410(13) 0.16808(15) 0.0306(5) Uani 1 1 d . . . . .
H23A H 0.6052(18) 0.0327(9) 0.17210(17) 0.046 Uiso 1 1 calc R U . . .
H23B H 0.6428(16) 0.1086(8) 0.1394(7) 0.046 Uiso 1 1 calc R U . . .
H23C H 0.4907(16) 0.0914(9) 0.1334(7) 0.046 Uiso 1 1 calc R U . . .
C24 C 0.5149(2) 0.07959(12) 0.30893(16) 0.0281(4) Uani 1 1 d . . . . .
H24A H 0.5375(12) 0.0979(8) 0.3711(11) 0.042 Uiso 1 1 calc R U . . .
H24B H 0.5270(13) 0.0261(8) 0.3098(10) 0.042 Uiso 1 1 calc R U . . .
H24C H 0.4191(15) 0.0918(8) 0.2757(8) 0.042 Uiso 1 1 calc R U . . .
C25 C 0.7661(2) 0.37300(10) 0.38281(14) 0.0216(4) Uani 1 1 d . . . . .
H25 H 0.857(2) 0.3506(6) 0.3973(4) 0.026 Uiso 1 1 calc R U . . .
C26 C 0.7723(2) 0.44814(11) 0.34059(17) 0.0316(5) Uani 1 1 d . . . . .
H26A H 0.8508(17) 0.4752(6) 0.3781(9) 0.047 Uiso 1 1 calc R U . . .
H26B H 0.6888(16) 0.4751(6) 0.3360(11) 0.047 Uiso 1 1 calc R U . . .
H26C H 0.7812(19) 0.44172(15) 0.2809(11) 0.047 Uiso 1 1 calc R U . . .
C27 C 0.7326(2) 0.38383(13) 0.47115(15) 0.0326(5) Uani 1 1 d . . . . .
H27A H 0.8030(16) 0.4153(10) 0.5121(9) 0.049 Uiso 1 1 calc R U . . .
H27B H 0.7313(18) 0.3358(8) 0.5000(8) 0.049 Uiso 1 1 calc R U . . .
H27C H 0.6419(17) 0.4073(10) 0.4583(3) 0.049 Uiso 1 1 calc R U . . .


_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_site_symmetry_2
_geom_bond_publ_flag
P1 C1 1.8722(17) . ?
P1 Br3 2.2315(5) . ?
P1 Br1 2.4753(5) . ?
P1 Br2 2.5449(5) . ?
C1 N1 1.355(2) . ?
C1 N2 1.360(2) . ?
N1 C2 1.380(2) . ?
N1 C4 1.462(2) . ?
C2 C3 1.348(2) . ?
C2 H2 0.91(2) . ?
C3 N2 1.378(2) . ?
C3 H3 0.95(2) . ?
N2 C16 1.461(2) . ?
C4 C5 1.397(2) . ?
C4 C9 1.404(2) . ?
C5 C6 1.403(2) . ?
C5 C10 1.518(3) . ?
C6 C7 1.381(3) . ?
C6 H6 0.91(3) . ?
C7 C8 1.384(3) . ?
C7 H7 0.97(3) . ?
C8 C9 1.398(3) . ?
C8 H8 0.93(3) . ?
C9 C13 1.517(3) . ?
C10 C12 1.530(3) . ?
C10 C11 1.533(3) . ?
C10 H10 0.97(3) . ?
C11 H11A 0.943(17) . ?
C11 H11B 0.943(17) . ?
C11 H11C 0.943(17) . ?
C12 H12A 0.947(16) . ?
C12 H12B 0.947(16) . ?
C12 H12C 0.947(16) . ?
C13 C14 1.526(3) . ?
C13 C15 1.534(3) . ?
C13 H13 0.99(2) . ?
C14 H14A 0.926(17) . ?
C14 H14B 0.926(17) . ?
C14 H14C 0.926(17) . ?
C15 H15A 0.966(15) . ?
C15 H15B 0.966(15) . ?
C15 H15C 0.966(15) . ?
C16 C17 1.395(2) . ?
C16 C21 1.408(2) . ?
C17 C18 1.399(2) . ?
C17 C22 1.516(2) . ?
C18 C19 1.376(3) . ?
C18 H18 0.96(3) . ?
C19 C20 1.387(3) . ?
C19 H19 0.95(3) . ?
C20 C21 1.388(3) . ?
C20 H20 0.93(3) . ?
C21 C25 1.525(3) . ?
C22 C23 1.529(3) . ?
C22 C24 1.534(3) . ?
C22 H22 0.94(2) . ?
C23 H23A 0.961(16) . ?
C23 H23B 0.961(16) . ?
C23 H23C 0.961(16) . ?
C24 H24A 0.987(15) . ?
C24 H24B 0.987(15) . ?
C24 H24C 0.987(15) . ?
C25 C26 1.535(3) . ?
C25 C27 1.538(3) . ?
C25 H25 0.98(2) . ?
C26 H26A 0.973(16) . ?
C26 H26B 0.973(16) . ?
C26 H26C 0.973(16) . ?
C27 H27A 0.989(17) . ?
C27 H27B 0.989(16) . ?
C27 H27C 0.989(16) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 P1 Br3 102.64(5) . . ?
C1 P1 Br1 89.41(5) . . ?
Br3 P1 Br1 90.986(17) . . ?
C1 P1 Br2 91.42(5) . . ?
Br3 P1 Br2 90.086(18) . . ?
Br1 P1 Br2 178.47(2) . . ?
N1 C1 N2 105.97(14) . . ?
N1 C1 P1 133.70(13) . . ?
N2 C1 P1 118.79(12) . . ?
C1 N1 C2 109.71(14) . . ?
C1 N1 C4 130.90(14) . . ?
C2 N1 C4 119.11(14) . . ?
C3 C2 N1 107.35(15) . . ?
C3 C2 H2 126.3 . . ?
N1 C2 H2 126.3 . . ?
C2 C3 N2 107.21(15) . . ?
C2 C3 H3 126.4 . . ?
N2 C3 H3 126.4 . . ?
C1 N2 C3 109.72(14) . . ?
C1 N2 C16 128.03(14) . . ?
C3 N2 C16 120.93(14) . . ?
C5 C4 C9 124.23(16) . . ?
C5 C4 N1 117.88(15) . . ?
C9 C4 N1 117.47(15) . . ?
C4 C5 C6 116.50(17) . . ?
C4 C5 C10 123.63(16) . . ?
C6 C5 C10 119.84(17) . . ?
C7 C6 C5 121.01(18) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C6 C7 C8 120.74(17) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 H7 119.6 . . ?
C7 C8 C9 121.19(18) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 H8 119.4 . . ?
C8 C9 C4 116.31(17) . . ?
C8 C9 C13 120.80(17) . . ?
C4 C9 C13 122.85(15) . . ?
C5 C10 C12 111.12(16) . . ?
C5 C10 C11 111.69(18) . . ?
C12 C10 C11 110.23(18) . . ?
C5 C10 H10 107.9 . . ?
C12 C10 H10 107.9 . . ?
C11 C10 H10 107.9 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 C14 113.37(17) . . ?
C9 C13 C15 110.73(16) . . ?
C14 C13 C15 109.98(17) . . ?
C9 C13 H13 107.5 . . ?
C14 C13 H13 107.5 . . ?
C15 C13 H13 107.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 123.75(16) . . ?
C17 C16 N2 119.54(15) . . ?
C21 C16 N2 116.55(15) . . ?
C16 C17 C18 116.58(17) . . ?
C16 C17 C22 124.01(16) . . ?
C18 C17 C22 119.25(17) . . ?
C19 C18 C17 121.32(18) . . ?
C19 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C18 C19 C20 120.38(17) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C19 C20 C21 121.39(18) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 H20 119.3 . . ?
C20 C21 C16 116.50(17) . . ?
C20 C21 C25 119.97(17) . . ?
C16 C21 C25 123.47(16) . . ?
C17 C22 C23 112.13(17) . . ?
C17 C22 C24 109.11(15) . . ?
C23 C22 C24 110.93(17) . . ?
C17 C22 H22 108.2 . . ?
C23 C22 H22 108.2 . . ?
C24 C22 H22 108.2 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 C26 113.17(17) . . ?
C21 C25 C27 110.62(16) . . ?
C26 C25 C27 108.78(17) . . ?
C21 C25 H25 108.0 . . ?
C26 C25 H25 108.0 . . ?
C27 C25 H25 108.0 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?

_refine_diff_density_max         1.020
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.064

_shelxl_version_number           2013-4


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_solvent_exptl_crystal_recrystallization_method 'THF, hexane'
####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1480948'
_audit_update_record             
;
2016-05-19 deposited with the CCDC.
2016-07-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 [{(IPr)PBr}2Br]Br*3THF
;
_contact_author_fax              '+44 1865 272690'
_chemical_name_common            .
_chemical_melting_point          .
_chemical_formula_moiety         'C54 H72 Br3 N4 P2, Br, 3(C4 H8 O)'
_chemical_formula_sum            'C66 H96 Br4 N4 O3 P2'
_chemical_formula_weight         1375.04

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.7442(6)
_cell_length_b                   15.5789(7)
_cell_length_c                   18.8569(6)
_cell_angle_alpha                76.130(3)
_cell_angle_beta                 81.932(3)
_cell_angle_gamma                68.427(4)
_cell_volume                     3374.4(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    19750
_cell_measurement_theta_min      3.1161
_cell_measurement_theta_max      76.5442

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_F_000             1428
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    3.708
_shelx_estimated_absorpt_T_min   0.403
_shelx_estimated_absorpt_T_max   0.524
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.87146
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4102
_diffrn_reflns_number            35659
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.116
_diffrn_reflns_theta_max         76.535
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             13975
_reflns_number_gt                13094
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_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.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'WinGX (Farrugia, 2005)'
_computing_publication_material  'XCIF (Sheldrick, 2001)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0758P)²+8.1166P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     .
_atom_sites_solution_secondary   .
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13975
_refine_ls_number_parameters     728
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0447
_refine_ls_wR_factor_ref         0.1358
_refine_ls_wR_factor_gt          0.1335
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
P1 P 0.35107(6) 0.16402(5) 0.75095(4) 0.01724(14) Uani 1 1 d . . . . .
P2 P 0.20206(6) 0.11611(5) 0.76126(4) 0.01642(14) Uani 1 1 d . . . . .
Br1 Br 0.29972(3) 0.15854(2) 0.62018(2) 0.03045(9) Uani 1 1 d . . . . .
Br2 Br 0.37086(3) 0.16926(2) 0.87169(2) 0.02725(9) Uani 1 1 d . . . . .
Br3 Br 0.15063(3) 0.09033(2) 0.88354(2) 0.02821(9) Uani 1 1 d . . . . .
C1 C 0.2785(2) 0.29431(19) 0.72610(15) 0.0161(5) Uani 1 1 d . . . . .
N1 N 0.3381(2) 0.34928(16) 0.68860(13) 0.0172(4) Uani 1 1 d . . . . .
C2 C 0.1761(3) 0.4461(2) 0.72451(17) 0.0222(6) Uani 1 1 d . . . . .
H2 H 0.1154 0.5015 0.7325 0.027 Uiso 1 1 calc R U . . .
C3 C 0.2763(3) 0.4426(2) 0.68824(17) 0.0220(6) Uani 1 1 d . . . . .
H3 H 0.2996 0.4949 0.6665 0.026 Uiso 1 1 calc R U . . .
N2 N 0.17778(19) 0.35461(16) 0.74791(13) 0.0173(4) Uani 1 1 d . . . . .
C4 C 0.0787(2) 0.3349(2) 0.78477(16) 0.0196(5) Uani 1 1 d . . . . .
C5 C 0.0063(2) 0.3222(2) 0.74146(17) 0.0215(6) Uani 1 1 d . . . . .
C6 C -0.0903(3) 0.3064(2) 0.7776(2) 0.0314(7) Uani 1 1 d . . . . .
H6 H -0.1398 0.2944 0.7511 0.038 Uiso 1 1 calc R U . . .
C7 C -0.1156(3) 0.3077(3) 0.8509(2) 0.0390(8) Uani 1 1 d . . . . .
H7 H -0.1815 0.2961 0.8742 0.047 Uiso 1 1 calc R U . . .
C8 C -0.0461(3) 0.3258(3) 0.8908(2) 0.0349(8) Uani 1 1 d . . . . .
H8 H -0.0661 0.3285 0.9409 0.042 Uiso 1 1 calc R U . . .
C9 C 0.0532(3) 0.3402(2) 0.85866(18) 0.0270(6) Uani 1 1 d . . . . .
C10 C 0.0260(3) 0.3326(2) 0.65923(18) 0.0249(6) Uani 1 1 d . . . . .
H10 H 0.1093 0.3141 0.6471 0.030 Uiso 1 1 calc R U . . .
C11 C -0.0182(3) 0.2713(3) 0.6278(2) 0.0359(8) Uani 1 1 d . . . . .
H11A H -0.0025 0.2814 0.5747 0.054 Uiso 0.5 1 calc R U P . .
H11B H -0.0999 0.2886 0.6389 0.054 Uiso 0.5 1 calc R U P . .
H11C H 0.0196 0.2048 0.6497 0.054 Uiso 0.5 1 calc R U P . .
H11D H -0.0527 0.2351 0.6676 0.054 Uiso 0.5 1 calc R U P . .
H11E H 0.0447 0.2279 0.6033 0.054 Uiso 0.5 1 calc R U P . .
H11F H -0.0748 0.3117 0.5925 0.054 Uiso 0.5 1 calc R U P . .
C12 C -0.0298(4) 0.4366(3) 0.6224(2) 0.0414(9) Uani 1 1 d . . . . .
H12A H -0.0172 0.4436 0.5692 0.062 Uiso 0.5 1 calc R U P . .
H12B H 0.0034 0.4754 0.6391 0.062 Uiso 0.5 1 calc R U P . .
H12C H -0.1112 0.4572 0.6355 0.062 Uiso 0.5 1 calc R U P . .
H12D H -0.0661 0.4738 0.6600 0.062 Uiso 0.5 1 calc R U P . .
H12E H -0.0867 0.4420 0.5901 0.062 Uiso 0.5 1 calc R U P . .
H12F H 0.0279 0.4603 0.5937 0.062 Uiso 0.5 1 calc R U P . .
C13 C 0.1227(3) 0.3679(3) 0.9026(2) 0.0363(8) Uani 1 1 d . . . . .
H13 H 0.1985 0.3597 0.8764 0.044 Uiso 1 1 calc R U . . .
C14 C 0.1401(4) 0.3072(4) 0.9798(2) 0.0557(12) Uani 1 1 d . . . . .
H14A H 0.1853 0.3276 1.0057 0.084 Uiso 0.5 1 calc R U P . .
H14B H 0.1797 0.2410 0.9768 0.084 Uiso 0.5 1 calc R U P . .
H14C H 0.0665 0.3143 1.0063 0.084 Uiso 0.5 1 calc R U P . .
H14D H 0.1024 0.2609 0.9868 0.084 Uiso 0.5 1 calc R U P . .
H14E H 0.1080 0.3476 1.0158 0.084 Uiso 0.5 1 calc R U P . .
H14F H 0.2211 0.2743 0.9862 0.084 Uiso 0.5 1 calc R U P . .
C15 C 0.0642(4) 0.4726(3) 0.9067(3) 0.0507(11) Uani 1 1 d . . . . .
H15A H 0.1090 0.4907 0.9348 0.076 Uiso 0.5 1 calc R U P . .
H15B H -0.0114 0.4824 0.9307 0.076 Uiso 0.5 1 calc R U P . .
H15C H 0.0579 0.5114 0.8571 0.076 Uiso 0.5 1 calc R U P . .
H15D H -0.0053 0.4990 0.8803 0.076 Uiso 0.5 1 calc R U P . .
H15E H 0.1151 0.5073 0.8843 0.076 Uiso 0.5 1 calc R U P . .
H15F H 0.0458 0.4783 0.9580 0.076 Uiso 0.5 1 calc R U P . .
C16 C 0.4464(2) 0.32088(19) 0.64665(16) 0.0191(5) Uani 1 1 d . . . . .
C17 C 0.4443(3) 0.3325(2) 0.57064(17) 0.0274(6) Uani 1 1 d . . . . .
C18 C 0.5483(3) 0.3093(3) 0.53100(19) 0.0344(8) Uani 1 1 d . . . . .
H18 H 0.5504 0.3151 0.4796 0.041 Uiso 1 1 calc R U . . .
C19 C 0.6480(3) 0.2782(2) 0.5652(2) 0.0349(8) Uani 1 1 d . . . . .
H19 H 0.7180 0.2612 0.5374 0.042 Uiso 1 1 calc R U . . .
C20 C 0.6475(3) 0.2713(2) 0.63951(19) 0.0281(7) Uani 1 1 d . . . . .
H20 H 0.7170 0.2511 0.6621 0.034 Uiso 1 1 calc R U . . .
C21 C 0.5456(2) 0.2939(2) 0.68217(17) 0.0205(5) Uani 1 1 d . . . . .
C22 C 0.3359(4) 0.3789(3) 0.5294(2) 0.0394(8) Uani 1 1 d . . . . .
H22 H 0.2706 0.3743 0.5644 0.047 Uiso 1 1 calc R U . . .
C23 C 0.3184(5) 0.4835(3) 0.4984(3) 0.0565(12) Uani 1 1 d . . . . .
H23A H 0.2488 0.5132 0.4720 0.085 Uiso 0.5 1 calc R U P . .
H23B H 0.3828 0.4889 0.4649 0.085 Uiso 0.5 1 calc R U P . .
H23C H 0.3124 0.5152 0.5387 0.085 Uiso 0.5 1 calc R U P . .
H23D H 0.3805 0.4983 0.5117 0.085 Uiso 0.5 1 calc R U P . .
H23E H 0.2466 0.5226 0.5189 0.085 Uiso 0.5 1 calc R U P . .
H23F H 0.3169 0.4963 0.4450 0.085 Uiso 0.5 1 calc R U P . .
C24 C 0.3381(5) 0.3323(4) 0.4661(2) 0.0577(12) Uani 1 1 d . . . . .
H24A H 0.2669 0.3643 0.4416 0.087 Uiso 0.5 1 calc R U P . .
H24B H 0.3477 0.2658 0.4851 0.087 Uiso 0.5 1 calc R U P . .
H24C H 0.4012 0.3372 0.4310 0.087 Uiso 0.5 1 calc R U P . .
H24D H 0.4103 0.2805 0.4636 0.087 Uiso 0.5 1 calc R U P . .
H24E H 0.3295 0.3791 0.4201 0.087 Uiso 0.5 1 calc R U P . .
H24F H 0.2760 0.3076 0.4741 0.087 Uiso 0.5 1 calc R U P . .
C25 C 0.5474(3) 0.2969(2) 0.76143(17) 0.0240(6) Uani 1 1 d . . . . .
H25 H 0.4710 0.3013 0.7854 0.029 Uiso 1 1 calc R U . . .
C26 C 0.5698(3) 0.3854(2) 0.7662(2) 0.0340(7) Uani 1 1 d . . . . .
H26A H 0.5707 0.3873 0.8176 0.051 Uiso 0.5 1 calc R U P . .
H26B H 0.5100 0.4416 0.7427 0.051 Uiso 0.5 1 calc R U P . .
H26C H 0.6431 0.3840 0.7411 0.051 Uiso 0.5 1 calc R U P . .
H26D H 0.5785 0.4212 0.7167 0.051 Uiso 0.5 1 calc R U P . .
H26E H 0.6392 0.3670 0.7916 0.051 Uiso 0.5 1 calc R U P . .
H26F H 0.5061 0.4246 0.7932 0.051 Uiso 0.5 1 calc R U P . .
C27 C 0.6344(3) 0.2087(3) 0.8030(2) 0.0354(8) Uani 1 1 d . . . . .
H27A H 0.6320 0.2140 0.8540 0.053 Uiso 0.5 1 calc R U P . .
H27B H 0.7101 0.2025 0.7801 0.053 Uiso 0.5 1 calc R U P . .
H27C H 0.6168 0.1530 0.8015 0.053 Uiso 0.5 1 calc R U P . .
H27D H 0.6739 0.1656 0.7698 0.053 Uiso 0.5 1 calc R U P . .
H27E H 0.5958 0.1772 0.8436 0.053 Uiso 0.5 1 calc R U P . .
H27F H 0.6891 0.2267 0.8222 0.053 Uiso 0.5 1 calc R U P . .
C28 C 0.2753(2) -0.01083(18) 0.75874(14) 0.0143(5) Uani 1 1 d . . . . .
N3 N 0.37298(19) -0.07860(16) 0.78311(12) 0.0149(4) Uani 1 1 d . . . . .
C29 C 0.3780(2) -0.16519(19) 0.77279(15) 0.0182(5) Uani 1 1 d . . . . .
H29 H 0.4381 -0.2236 0.7849 0.022 Uiso 1 1 calc R U . . .
C30 C 0.2822(2) -0.15117(19) 0.74254(15) 0.0186(5) Uani 1 1 d . . . . .
H30 H 0.2616 -0.1978 0.7295 0.022 Uiso 1 1 calc R U . . .
N4 N 0.21965(19) -0.05662(16) 0.73400(12) 0.0145(4) Uani 1 1 d . . . . .
C31 C 0.4670(2) -0.07132(19) 0.81367(16) 0.0173(5) Uani 1 1 d . . . . .
C32 C 0.4728(2) -0.0948(2) 0.88984(16) 0.0213(6) Uani 1 1 d . . . . .
C33 C 0.5693(3) -0.0958(2) 0.91742(19) 0.0304(7) Uani 1 1 d . . . . .
H33 H 0.5759 -0.1098 0.9688 0.037 Uiso 1 1 calc R U . . .
C34 C 0.6554(3) -0.0767(3) 0.8707(2) 0.0347(8) Uani 1 1 d . . . . .
H34 H 0.7205 -0.0776 0.8904 0.042 Uiso 1 1 calc R U . . .
C35 C 0.6479(3) -0.0562(2) 0.7959(2) 0.0312(7) Uani 1 1 d . . . . .
H35 H 0.7082 -0.0433 0.7649 0.037 Uiso 1 1 calc R U . . .
C36 C 0.5534(2) -0.0540(2) 0.76491(17) 0.0216(6) Uani 1 1 d . . . . .
C37 C 0.3837(3) -0.1233(2) 0.94185(16) 0.0249(6) Uani 1 1 d . . . . .
H37 H 0.3156 -0.1076 0.9140 0.030 Uiso 1 1 calc R U . . .
C38 C 0.3485(3) -0.0702(3) 1.00509(19) 0.0354(8) Uani 1 1 d . . . . .
H38A H 0.2910 -0.0903 1.0376 0.053 Uiso 0.5 1 calc R U P . .
H38B H 0.3174 -0.0023 0.9854 0.053 Uiso 0.5 1 calc R U P . .
H38C H 0.4146 -0.0843 1.0327 0.053 Uiso 0.5 1 calc R U P . .
H38D H 0.3910 -0.0276 0.9995 0.053 Uiso 0.5 1 calc R U P . .
H38E H 0.3646 -0.1156 1.0517 0.053 Uiso 0.5 1 calc R U P . .
H38F H 0.2674 -0.0336 1.0045 0.053 Uiso 0.5 1 calc R U P . .
C39 C 0.4281(4) -0.2299(3) 0.9721(2) 0.0415(9) Uani 1 1 d . . . . .
H39A H 0.3701 -0.2477 1.0057 0.062 Uiso 0.5 1 calc R U P . .
H39B H 0.4963 -0.2467 0.9984 0.062 Uiso 0.5 1 calc R U P . .
H39C H 0.4462 -0.2633 0.9317 0.062 Uiso 0.5 1 calc R U P . .
H39D H 0.5050 -0.2574 0.9515 0.062 Uiso 0.5 1 calc R U P . .
H39E H 0.3788 -0.2585 0.9588 0.062 Uiso 0.5 1 calc R U P . .
H39F H 0.4288 -0.2419 1.0256 0.062 Uiso 0.5 1 calc R U P . .
C40 C 0.5502(3) -0.0400(2) 0.68286(18) 0.0262(6) Uani 1 1 d . . . . .
H40 H 0.4690 -0.0169 0.6711 0.031 Uiso 1 1 calc R U . . .
C41 C 0.6008(3) 0.0338(3) 0.6402(2) 0.0371(8) Uani 1 1 d . . . . .
H41A H 0.5964 0.0403 0.5877 0.056 Uiso 0.5 1 calc R U P . .
H41B H 0.6801 0.0138 0.6516 0.056 Uiso 0.5 1 calc R U P . .
H41C H 0.5585 0.0945 0.6542 0.056 Uiso 0.5 1 calc R U P . .
H41D H 0.6269 0.0588 0.6746 0.056 Uiso 0.5 1 calc R U P . .
H41E H 0.5432 0.0853 0.6107 0.056 Uiso 0.5 1 calc R U P . .
H41F H 0.6648 0.0045 0.6081 0.056 Uiso 0.5 1 calc R U P . .
C42 C 0.6092(4) -0.1342(3) 0.6581(2) 0.0396(9) Uani 1 1 d . . . . .
H42A H 0.6062 -0.1239 0.6049 0.059 Uiso 0.5 1 calc R U P . .
H42B H 0.5708 -0.1785 0.6824 0.059 Uiso 0.5 1 calc R U P . .
H42C H 0.6882 -0.1602 0.6711 0.059 Uiso 0.5 1 calc R U P . .
H42D H 0.6373 -0.1845 0.7006 0.059 Uiso 0.5 1 calc R U P . .
H42E H 0.6727 -0.1299 0.6232 0.059 Uiso 0.5 1 calc R U P . .
H42F H 0.5553 -0.1482 0.6345 0.059 Uiso 0.5 1 calc R U P . .
C43 C 0.1097(2) -0.01543(19) 0.70275(16) 0.0170(5) Uani 1 1 d . . . . .
C44 C 0.0132(2) -0.0083(2) 0.75013(18) 0.0229(6) Uani 1 1 d . . . . .
C45 C -0.0910(3) 0.0308(2) 0.7173(2) 0.0303(7) Uani 1 1 d . . . . .
H45 H -0.1590 0.0402 0.7473 0.036 Uiso 1 1 calc R U . . .
C46 C -0.0963(3) 0.0558(2) 0.6424(2) 0.0320(7) Uani 1 1 d . . . . .
H46 H -0.1678 0.0819 0.6216 0.038 Uiso 1 1 calc R U . . .
C47 C 0.0003(3) 0.0437(2) 0.59736(19) 0.0277(6) Uani 1 1 d . . . . .
H47 H -0.0053 0.0600 0.5458 0.033 Uiso 1 1 calc R U . . .
C48 C 0.1068(2) 0.00775(19) 0.62619(16) 0.0203(5) Uani 1 1 d . . . . .
C49 C 0.0190(3) -0.0478(2) 0.83144(19) 0.0297(7) Uani 1 1 d . . . . .
H49 H 0.0936 -0.0530 0.8465 0.036 Uiso 1 1 calc R U . . .
C50 C -0.0742(3) 0.0143(3) 0.8762(2) 0.0443(9) Uani 1 1 d . . . . .
H50A H -0.0665 -0.0143 0.9283 0.066 Uiso 0.5 1 calc R U P . .
H50B H -0.1481 0.0201 0.8622 0.066 Uiso 0.5 1 calc R U P . .
H50C H -0.0679 0.0769 0.8668 0.066 Uiso 0.5 1 calc R U P . .
H50D H -0.1219 0.0695 0.8432 0.066 Uiso 0.5 1 calc R U P . .
H50E H -0.0402 0.0351 0.9094 0.066 Uiso 0.5 1 calc R U P . .
H50F H -0.1204 -0.0217 0.9047 0.066 Uiso 0.5 1 calc R U P . .
C51 C 0.0126(4) -0.1476(3) 0.8473(2) 0.0443(9) Uani 1 1 d . . . . .
H51A H 0.0166 -0.1738 0.8999 0.066 Uiso 0.5 1 calc R U P . .
H51B H 0.0759 -0.1881 0.8209 0.066 Uiso 0.5 1 calc R U P . .
H51C H -0.0588 -0.1442 0.8310 0.066 Uiso 0.5 1 calc R U P . .
H51D H 0.0059 -0.1636 0.8013 0.066 Uiso 0.5 1 calc R U P . .
H51E H -0.0535 -0.1494 0.8804 0.066 Uiso 0.5 1 calc R U P . .
H51F H 0.0813 -0.1932 0.8702 0.066 Uiso 0.5 1 calc R U P . .
C52 C 0.2120(3) -0.0090(2) 0.57549(17) 0.0239(6) Uani 1 1 d . . . . .
H52 H 0.2755 -0.0114 0.6025 0.029 Uiso 1 1 calc R U . . .
C53 C 0.1975(4) 0.0708(3) 0.50641(19) 0.0365(8) Uani 1 1 d . . . . .
H53A H 0.2674 0.0574 0.4751 0.055 Uiso 0.5 1 calc R U P . .
H53B H 0.1807 0.1310 0.5210 0.055 Uiso 0.5 1 calc R U P . .
H53C H 0.1351 0.0746 0.4794 0.055 Uiso 0.5 1 calc R U P . .
H53D H 0.1214 0.1180 0.5086 0.055 Uiso 0.5 1 calc R U P . .
H53E H 0.2081 0.0443 0.4627 0.055 Uiso 0.5 1 calc R U P . .
H53F H 0.2537 0.1007 0.5043 0.055 Uiso 0.5 1 calc R U P . .
C54 C 0.2448(3) -0.1031(2) 0.55111(19) 0.0321(7) Uani 1 1 d . . . . .
H54A H 0.3132 -0.1122 0.5184 0.048 Uiso 0.5 1 calc R U P . .
H54B H 0.1829 -0.1025 0.5252 0.048 Uiso 0.5 1 calc R U P . .
H54C H 0.2591 -0.1548 0.5941 0.048 Uiso 0.5 1 calc R U P . .
H54D H 0.1903 -0.1341 0.5734 0.048 Uiso 0.5 1 calc R U P . .
H54E H 0.3205 -0.1438 0.5667 0.048 Uiso 0.5 1 calc R U P . .
H54F H 0.2444 -0.0915 0.4977 0.048 Uiso 0.5 1 calc R U P . .
Br4 Br 0.35205(3) 0.64277(2) 0.67287(2) 0.03030(9) Uani 1 1 d . . . . .
O101 O 0.5946(2) 0.6625(2) 0.82614(19) 0.0495(8) Uani 1 1 d D . . . .
C101 C 0.6981(4) 0.6686(3) 0.8378(3) 0.0562(12) Uani 1 1 d D . . . .
H10A H 0.7071 0.6587 0.8907 0.067 Uiso 1 1 calc R U . . .
H10B H 0.7018 0.7314 0.8135 0.067 Uiso 1 1 calc R U . . .
C102 C 0.7881(4) 0.5930(5) 0.8055(4) 0.084(2) Uani 1 1 d D . . . .
H10C H 0.8520 0.6139 0.7828 0.101 Uiso 1 1 calc R U . . .
H10D H 0.8169 0.5348 0.8431 0.101 Uiso 1 1 calc R U . . .
C103 C 0.7311(7) 0.5781(5) 0.7509(4) 0.099(3) Uani 1 1 d D . . . .
H10E H 0.7687 0.5141 0.7404 0.118 Uiso 1 1 calc R U . . .
H10F H 0.7275 0.6255 0.7049 0.118 Uiso 1 1 calc R U . . .
C104 C 0.6175(5) 0.5896(4) 0.7870(4) 0.0715(17) Uani 1 1 d D . . . .
H10G H 0.5607 0.6078 0.7503 0.086 Uiso 1 1 calc R U . . .
H10H H 0.6167 0.5304 0.8207 0.086 Uiso 1 1 calc R U . . .
O201 O -0.0108(2) 0.64502(18) 0.68013(17) 0.0420(6) Uani 1 1 d . . . . .
C201 C 0.0108(5) 0.7105(3) 0.7124(3) 0.0510(10) Uani 1 1 d . . . . .
H20A H 0.0827 0.6800 0.7373 0.061 Uiso 1 1 calc R U . . .
H20B H -0.0509 0.7337 0.7488 0.061 Uiso 1 1 calc R U . . .
C202 C 0.0177(5) 0.7898(3) 0.6522(3) 0.0539(11) Uani 1 1 d . . . . .
H20C H 0.0705 0.8179 0.6627 0.065 Uiso 1 1 calc R U . . .
H20D H -0.0575 0.8394 0.6440 0.065 Uiso 1 1 calc R U . . .
C203 C 0.0614(4) 0.7430(3) 0.5875(2) 0.0442(9) Uani 1 1 d . . . . .
H20E H 0.0380 0.7884 0.5410 0.053 Uiso 1 1 calc R U . . .
H20F H 0.1449 0.7138 0.5857 0.053 Uiso 1 1 calc R U . . .
C204 C 0.0063(5) 0.6699(3) 0.6025(3) 0.0542(11) Uani 1 1 d . . . . .
H20G H -0.0668 0.6955 0.5792 0.065 Uiso 1 1 calc R U . . .
H20H H 0.0556 0.6138 0.5829 0.065 Uiso 1 1 calc R U . . .
O301 O 0.7794(18) 0.379(2) 0.0409(12) 0.093(4) Uani 0.590(9) 1 d D . P A 1
C301 C 0.7075(16) 0.4643(17) 0.0024(8) 0.092(6) Uani 0.590(9) 1 d D . P A 1
H30A H 0.6603 0.4516 -0.0284 0.110 Uiso 0.590(9) 1 calc R U P A 1
H30B H 0.7524 0.4999 -0.0299 0.110 Uiso 0.590(9) 1 calc R U P A 1
C302 C 0.6341(11) 0.5206(8) 0.0559(7) 0.081(3) Uani 0.590(9) 1 d D . P A 1
H30C H 0.6399 0.5842 0.0451 0.097 Uiso 0.590(9) 1 calc R U P A 1
H30D H 0.5542 0.5277 0.0533 0.097 Uiso 0.590(9) 1 calc R U P A 1
C303 C 0.6700(9) 0.4741(7) 0.1224(5) 0.068(2) Uani 0.590(9) 1 d D . P A 1
H30E H 0.6058 0.4662 0.1562 0.082 Uiso 0.590(9) 1 calc R U P A 1
H30F H 0.7054 0.5094 0.1425 0.082 Uiso 0.590(9) 1 calc R U P A 1
C304 C 0.7521(19) 0.3827(15) 0.1143(11) 0.082(7) Uani 0.590(9) 1 d D . P A 1
H30G H 0.8213 0.3708 0.1389 0.098 Uiso 0.590(9) 1 calc R U P A 1
H30H H 0.7205 0.3328 0.1380 0.098 Uiso 0.590(9) 1 calc R U P A 1
O401 O 0.784(2) 0.394(3) 0.0355(18) 0.093(4) Uani 0.410(9) 1 d D . P A 2
C401 C 0.685(2) 0.444(3) -0.0035(12) 0.092(6) Uani 0.410(9) 1 d D . P A 2
H40A H 0.6595 0.4005 -0.0209 0.110 Uiso 0.410(9) 1 calc R U P A 2
H40B H 0.6989 0.4910 -0.0460 0.110 Uiso 0.410(9) 1 calc R U P A 2
C402 C 0.6009(16) 0.4915(11) 0.0512(10) 0.081(3) Uani 0.410(9) 1 d D . P A 2
H40C H 0.6092 0.5515 0.0534 0.097 Uiso 0.410(9) 1 calc R U P A 2
H40D H 0.5229 0.5047 0.0386 0.097 Uiso 0.410(9) 1 calc R U P A 2
C403 C 0.6243(12) 0.4297(11) 0.1151(7) 0.068(2) Uani 0.410(9) 1 d D . P A 2
H40E H 0.5707 0.3950 0.1276 0.082 Uiso 0.410(9) 1 calc R U P A 2
H40F H 0.6189 0.4628 0.1549 0.082 Uiso 0.410(9) 1 calc R U P A 2
C404 C 0.740(3) 0.365(3) 0.1053(17) 0.082(7) Uani 0.410(9) 1 d D . P A 2
H40G H 0.7871 0.3642 0.1429 0.098 Uiso 0.410(9) 1 calc R U P A 2
H40H H 0.7395 0.3000 0.1108 0.098 Uiso 0.410(9) 1 calc R U P A 2


_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_site_symmetry_2
_geom_bond_publ_flag
P1 C1 1.865(3) . ?
P1 P2 2.2518(9) . ?
P1 Br2 2.3493(8) . ?
P1 Br1 2.6666(8) . ?
P2 C28 1.860(3) . ?
P2 Br3 2.2875(8) . ?
C1 N1 1.360(3) . ?
C1 N2 1.360(4) . ?
N1 C3 1.375(4) . ?
N1 C16 1.462(4) . ?
C2 C3 1.350(4) . ?
C2 N2 1.380(4) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
N2 C4 1.452(4) . ?
C4 C9 1.401(4) . ?
C4 C5 1.407(4) . ?
C5 C6 1.395(4) . ?
C5 C10 1.515(4) . ?
C6 C7 1.379(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.378(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.395(5) . ?
C8 H8 0.9500 . ?
C9 C13 1.521(5) . ?
C10 C11 1.529(4) . ?
C10 C12 1.538(5) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 H11D 0.9800 . ?
C11 H11E 0.9800 . ?
C11 H11F 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12 H12D 0.9800 . ?
C12 H12E 0.9800 . ?
C12 H12F 0.9800 . ?
C13 C14 1.528(6) . ?
C13 C15 1.541(6) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14 H14D 0.9800 . ?
C14 H14E 0.9800 . ?
C14 H14F 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C15 H15D 0.9800 . ?
C15 H15E 0.9800 . ?
C15 H15F 0.9800 . ?
C16 C21 1.391(4) . ?
C16 C17 1.404(4) . ?
C17 C18 1.395(5) . ?
C17 C22 1.528(5) . ?
C18 C19 1.376(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.378(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.400(4) . ?
C20 H20 0.9500 . ?
C21 C25 1.510(4) . ?
C22 C24 1.530(6) . ?
C22 C23 1.536(6) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C23 H23D 0.9800 . ?
C23 H23E 0.9800 . ?
C23 H23F 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C24 H24D 0.9800 . ?
C24 H24E 0.9800 . ?
C24 H24F 0.9800 . ?
C25 C27 1.530(4) . ?
C25 C26 1.531(4) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26 H26D 0.9800 . ?
C26 H26E 0.9800 . ?
C26 H26F 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C27 H27D 0.9800 . ?
C27 H27E 0.9800 . ?
C27 H27F 0.9800 . ?
C28 N3 1.355(3) . ?
C28 N4 1.362(3) . ?
N3 C29 1.386(3) . ?
N3 C31 1.451(3) . ?
C29 C30 1.343(4) . ?
C29 H29 0.9500 . ?
C30 N4 1.375(3) . ?
C30 H30 0.9500 . ?
N4 C43 1.454(3) . ?
C31 C36 1.395(4) . ?
C31 C32 1.400(4) . ?
C32 C33 1.394(4) . ?
C32 C37 1.515(4) . ?
C33 C34 1.383(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.379(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.397(4) . ?
C35 H35 0.9500 . ?
C36 C40 1.514(4) . ?
C37 C39 1.532(5) . ?
C37 C38 1.535(4) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C38 H38D 0.9800 . ?
C38 H38E 0.9800 . ?
C38 H38F 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C39 H39D 0.9800 . ?
C39 H39E 0.9800 . ?
C39 H39F 0.9800 . ?
C40 C41 1.530(4) . ?
C40 C42 1.534(5) . ?
C40 H40 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C41 H41D 0.9800 . ?
C41 H41E 0.9800 . ?
C41 H41F 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C42 H42D 0.9800 . ?
C42 H42E 0.9800 . ?
C42 H42F 0.9800 . ?
C43 C44 1.400(4) . ?
C43 C48 1.404(4) . ?
C44 C45 1.404(4) . ?
C44 C49 1.510(5) . ?
C45 C46 1.376(5) . ?
C45 H45 0.9500 . ?
C46 C47 1.373(5) . ?
C46 H46 0.9500 . ?
C47 C48 1.398(4) . ?
C47 H47 0.9500 . ?
C48 C52 1.511(4) . ?
C49 C50 1.524(5) . ?
C49 C51 1.541(5) . ?
C49 H49 1.0000 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C50 H50D 0.9800 . ?
C50 H50E 0.9800 . ?
C50 H50F 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C51 H51D 0.9800 . ?
C51 H51E 0.9800 . ?
C51 H51F 0.9800 . ?
C52 C54 1.535(4) . ?
C52 C53 1.549(4) . ?
C52 H52 1.0000 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C53 H53D 0.9800 . ?
C53 H53E 0.9800 . ?
C53 H53F 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C54 H54D 0.9800 . ?
C54 H54E 0.9800 . ?
C54 H54F 0.9800 . ?
O101 C101 1.407(5) . ?
O101 C104 1.420(5) . ?
C101 C102 1.493(8) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?
C102 C103 1.446(10) . ?
C102 H10C 0.9900 . ?
C102 H10D 0.9900 . ?
C103 C104 1.477(9) . ?
C103 H10E 0.9900 . ?
C103 H10F 0.9900 . ?
C104 H10G 0.9900 . ?
C104 H10H 0.9900 . ?
O201 C201 1.428(5) . ?
O201 C204 1.428(6) . ?
C201 C202 1.483(6) . ?
C201 H20A 0.9900 . ?
C201 H20B 0.9900 . ?
C202 C203 1.506(7) . ?
C202 H20C 0.9900 . ?
C202 H20D 0.9900 . ?
C203 C204 1.500(6) . ?
C203 H20E 0.9900 . ?
C203 H20F 0.9900 . ?
C204 H20G 0.9900 . ?
C204 H20H 0.9900 . ?
O301 C304 1.388(14) . ?
O301 C301 1.397(15) . ?
C301 C302 1.489(12) . ?
C301 H30A 0.9900 . ?
C301 H30B 0.9900 . ?
C302 C303 1.337(12) . ?
C302 H30C 0.9900 . ?
C302 H30D 0.9900 . ?
C303 C304 1.452(14) . ?
C303 H30E 0.9900 . ?
C303 H30F 0.9900 . ?
C304 H30G 0.9900 . ?
C304 H30H 0.9900 . ?
O401 C404 1.398(17) . ?
O401 C401 1.409(18) . ?
C401 C402 1.496(15) . ?
C401 H40A 0.9900 . ?
C401 H40B 0.9900 . ?
C402 C403 1.342(14) . ?
C402 H40C 0.9900 . ?
C402 H40D 0.9900 . ?
C403 C404 1.463(16) . ?
C403 H40E 0.9900 . ?
C403 H40F 0.9900 . ?
C404 H40G 0.9900 . ?
C404 H40H 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 P1 P2 100.08(9) . . ?
C1 P1 Br2 92.45(9) . . ?
P2 P1 Br2 103.41(3) . . ?
C1 P1 Br1 86.53(8) . . ?
P2 P1 Br1 69.09(3) . . ?
Br2 P1 Br1 172.07(3) . . ?
C28 P2 P1 100.63(8) . . ?
C28 P2 Br3 95.00(8) . . ?
P1 P2 Br3 105.65(3) . . ?
N1 C1 N2 105.9(2) . . ?
N1 C1 P1 119.4(2) . . ?
N2 C1 P1 133.6(2) . . ?
C1 N1 C3 110.0(2) . . ?
C1 N1 C16 128.3(2) . . ?
C3 N1 C16 121.4(2) . . ?
C3 C2 N2 107.5(2) . . ?
C3 C2 H2 126.2 . . ?
N2 C2 H2 126.2 . . ?
C2 C3 N1 107.1(3) . . ?
C2 C3 H3 126.4 . . ?
N1 C3 H3 126.4 . . ?
C1 N2 C2 109.4(2) . . ?
C1 N2 C4 129.4(2) . . ?
C2 N2 C4 120.9(2) . . ?
C9 C4 C5 123.4(3) . . ?
C9 C4 N2 118.9(3) . . ?
C5 C4 N2 117.3(3) . . ?
C6 C5 C4 116.3(3) . . ?
C6 C5 C10 121.1(3) . . ?
C4 C5 C10 122.4(3) . . ?
C7 C6 C5 121.5(3) . . ?
C7 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
C8 C7 C6 120.7(3) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C7 C8 C9 121.0(3) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 H8 119.5 . . ?
C8 C9 C4 117.0(3) . . ?
C8 C9 C13 119.4(3) . . ?
C4 C9 C13 123.4(3) . . ?
C5 C10 C11 113.8(3) . . ?
C5 C10 C12 109.3(3) . . ?
C11 C10 C12 109.3(3) . . ?
C5 C10 H10 108.1 . . ?
C11 C10 H10 108.1 . . ?
C12 C10 H10 108.1 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C11 H11D 109.5 . . ?
H11A C11 H11D 141.1 . . ?
H11B C11 H11D 56.3 . . ?
H11C C11 H11D 56.3 . . ?
C10 C11 H11E 109.5 . . ?
H11A C11 H11E 56.3 . . ?
H11B C11 H11E 141.1 . . ?
H11C C11 H11E 56.3 . . ?
H11D C11 H11E 109.5 . . ?
C10 C11 H11F 109.5 . . ?
H11A C11 H11F 56.3 . . ?
H11B C11 H11F 56.3 . . ?
H11C C11 H11F 141.1 . . ?
H11D C11 H11F 109.5 . . ?
H11E C11 H11F 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C12 H12D 109.5 . . ?
H12A C12 H12D 141.1 . . ?
H12B C12 H12D 56.3 . . ?
H12C C12 H12D 56.3 . . ?
C10 C12 H12E 109.5 . . ?
H12A C12 H12E 56.3 . . ?
H12B C12 H12E 141.1 . . ?
H12C C12 H12E 56.3 . . ?
H12D C12 H12E 109.5 . . ?
C10 C12 H12F 109.5 . . ?
H12A C12 H12F 56.3 . . ?
H12B C12 H12F 56.3 . . ?
H12C C12 H12F 141.1 . . ?
H12D C12 H12F 109.5 . . ?
H12E C12 H12F 109.5 . . ?
C9 C13 C14 112.6(4) . . ?
C9 C13 C15 109.3(3) . . ?
C14 C13 C15 109.9(3) . . ?
C9 C13 H13 108.3 . . ?
C14 C13 H13 108.3 . . ?
C15 C13 H13 108.3 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C14 H14D 109.5 . . ?
H14A C14 H14D 141.1 . . ?
H14B C14 H14D 56.3 . . ?
H14C C14 H14D 56.3 . . ?
C13 C14 H14E 109.5 . . ?
H14A C14 H14E 56.3 . . ?
H14B C14 H14E 141.1 . . ?
H14C C14 H14E 56.3 . . ?
H14D C14 H14E 109.5 . . ?
C13 C14 H14F 109.5 . . ?
H14A C14 H14F 56.3 . . ?
H14B C14 H14F 56.3 . . ?
H14C C14 H14F 141.1 . . ?
H14D C14 H14F 109.5 . . ?
H14E C14 H14F 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C15 H15D 109.5 . . ?
H15A C15 H15D 141.1 . . ?
H15B C15 H15D 56.3 . . ?
H15C C15 H15D 56.3 . . ?
C13 C15 H15E 109.5 . . ?
H15A C15 H15E 56.3 . . ?
H15B C15 H15E 141.1 . . ?
H15C C15 H15E 56.3 . . ?
H15D C15 H15E 109.5 . . ?
C13 C15 H15F 109.5 . . ?
H15A C15 H15F 56.3 . . ?
H15B C15 H15F 56.3 . . ?
H15C C15 H15F 141.1 . . ?
H15D C15 H15F 109.5 . . ?
H15E C15 H15F 109.5 . . ?
C21 C16 C17 123.1(3) . . ?
C21 C16 N1 118.8(3) . . ?
C17 C16 N1 117.7(3) . . ?
C18 C17 C16 117.0(3) . . ?
C18 C17 C22 119.1(3) . . ?
C16 C17 C22 123.5(3) . . ?
C19 C18 C17 121.0(3) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C18 C19 C20 120.7(3) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C19 C20 C21 120.9(3) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C16 C21 C20 117.1(3) . . ?
C16 C21 C25 123.3(3) . . ?
C20 C21 C25 119.3(3) . . ?
C17 C22 C24 112.6(4) . . ?
C17 C22 C23 109.6(3) . . ?
C24 C22 C23 108.5(4) . . ?
C17 C22 H22 108.7 . . ?
C24 C22 H22 108.7 . . ?
C23 C22 H22 108.7 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C23 H23D 109.5 . . ?
H23A C23 H23D 141.1 . . ?
H23B C23 H23D 56.3 . . ?
H23C C23 H23D 56.3 . . ?
C22 C23 H23E 109.5 . . ?
H23A C23 H23E 56.3 . . ?
H23B C23 H23E 141.1 . . ?
H23C C23 H23E 56.3 . . ?
H23D C23 H23E 109.5 . . ?
C22 C23 H23F 109.5 . . ?
H23A C23 H23F 56.3 . . ?
H23B C23 H23F 56.3 . . ?
H23C C23 H23F 141.1 . . ?
H23D C23 H23F 109.5 . . ?
H23E C23 H23F 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C24 H24D 109.5 . . ?
H24A C24 H24D 141.1 . . ?
H24B C24 H24D 56.3 . . ?
H24C C24 H24D 56.3 . . ?
C22 C24 H24E 109.5 . . ?
H24A C24 H24E 56.3 . . ?
H24B C24 H24E 141.1 . . ?
H24C C24 H24E 56.3 . . ?
H24D C24 H24E 109.5 . . ?
C22 C24 H24F 109.5 . . ?
H24A C24 H24F 56.3 . . ?
H24B C24 H24F 56.3 . . ?
H24C C24 H24F 141.1 . . ?
H24D C24 H24F 109.5 . . ?
H24E C24 H24F 109.5 . . ?
C21 C25 C27 112.7(3) . . ?
C21 C25 C26 109.6(3) . . ?
C27 C25 C26 110.4(3) . . ?
C21 C25 H25 108.0 . . ?
C27 C25 H25 108.0 . . ?
C26 C25 H25 108.0 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C26 H26D 109.5 . . ?
H26A C26 H26D 141.1 . . ?
H26B C26 H26D 56.3 . . ?
H26C C26 H26D 56.3 . . ?
C25 C26 H26E 109.5 . . ?
H26A C26 H26E 56.3 . . ?
H26B C26 H26E 141.1 . . ?
H26C C26 H26E 56.3 . . ?
H26D C26 H26E 109.5 . . ?
C25 C26 H26F 109.5 . . ?
H26A C26 H26F 56.3 . . ?
H26B C26 H26F 56.3 . . ?
H26C C26 H26F 141.1 . . ?
H26D C26 H26F 109.5 . . ?
H26E C26 H26F 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C27 H27D 109.5 . . ?
H27A C27 H27D 141.1 . . ?
H27B C27 H27D 56.3 . . ?
H27C C27 H27D 56.3 . . ?
C25 C27 H27E 109.5 . . ?
H27A C27 H27E 56.3 . . ?
H27B C27 H27E 141.1 . . ?
H27C C27 H27E 56.3 . . ?
H27D C27 H27E 109.5 . . ?
C25 C27 H27F 109.5 . . ?
H27A C27 H27F 56.3 . . ?
H27B C27 H27F 56.3 . . ?
H27C C27 H27F 141.1 . . ?
H27D C27 H27F 109.5 . . ?
H27E C27 H27F 109.5 . . ?
N3 C28 N4 105.2(2) . . ?
N3 C28 P2 135.8(2) . . ?
N4 C28 P2 118.64(19) . . ?
C28 N3 C29 110.1(2) . . ?
C28 N3 C31 130.1(2) . . ?
C29 N3 C31 119.8(2) . . ?
C30 C29 N3 107.2(2) . . ?
C30 C29 H29 126.4 . . ?
N3 C29 H29 126.4 . . ?
C29 C30 N4 107.1(2) . . ?
C29 C30 H30 126.4 . . ?
N4 C30 H30 126.4 . . ?
C28 N4 C30 110.4(2) . . ?
C28 N4 C43 127.0(2) . . ?
C30 N4 C43 122.6(2) . . ?
C36 C31 C32 124.0(3) . . ?
C36 C31 N3 117.4(2) . . ?
C32 C31 N3 118.0(2) . . ?
C33 C32 C31 116.8(3) . . ?
C33 C32 C37 119.6(3) . . ?
C31 C32 C37 123.5(3) . . ?
C34 C33 C32 120.7(3) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C35 C34 C33 120.9(3) . . ?
C35 C34 H34 119.6 . . ?
C33 C34 H34 119.6 . . ?
C34 C35 C36 121.2(3) . . ?
C34 C35 H35 119.4 . . ?
C36 C35 H35 119.4 . . ?
C31 C36 C35 116.4(3) . . ?
C31 C36 C40 122.6(3) . . ?
C35 C36 C40 120.9(3) . . ?
C32 C37 C39 110.0(3) . . ?
C32 C37 C38 111.6(3) . . ?
C39 C37 C38 109.9(3) . . ?
C32 C37 H37 108.4 . . ?
C39 C37 H37 108.4 . . ?
C38 C37 H37 108.4 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C38 H38D 109.5 . . ?
H38A C38 H38D 141.1 . . ?
H38B C38 H38D 56.3 . . ?
H38C C38 H38D 56.3 . . ?
C37 C38 H38E 109.5 . . ?
H38A C38 H38E 56.3 . . ?
H38B C38 H38E 141.1 . . ?
H38C C38 H38E 56.3 . . ?
H38D C38 H38E 109.5 . . ?
C37 C38 H38F 109.5 . . ?
H38A C38 H38F 56.3 . . ?
H38B C38 H38F 56.3 . . ?
H38C C38 H38F 141.1 . . ?
H38D C38 H38F 109.5 . . ?
H38E C38 H38F 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C39 H39D 109.5 . . ?
H39A C39 H39D 141.1 . . ?
H39B C39 H39D 56.3 . . ?
H39C C39 H39D 56.3 . . ?
C37 C39 H39E 109.5 . . ?
H39A C39 H39E 56.3 . . ?
H39B C39 H39E 141.1 . . ?
H39C C39 H39E 56.3 . . ?
H39D C39 H39E 109.5 . . ?
C37 C39 H39F 109.5 . . ?
H39A C39 H39F 56.3 . . ?
H39B C39 H39F 56.3 . . ?
H39C C39 H39F 141.1 . . ?
H39D C39 H39F 109.5 . . ?
H39E C39 H39F 109.5 . . ?
C36 C40 C41 112.8(3) . . ?
C36 C40 C42 110.5(3) . . ?
C41 C40 C42 110.7(3) . . ?
C36 C40 H40 107.6 . . ?
C41 C40 H40 107.6 . . ?
C42 C40 H40 107.6 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C41 H41D 109.5 . . ?
H41A C41 H41D 141.1 . . ?
H41B C41 H41D 56.3 . . ?
H41C C41 H41D 56.3 . . ?
C40 C41 H41E 109.5 . . ?
H41A C41 H41E 56.3 . . ?
H41B C41 H41E 141.1 . . ?
H41C C41 H41E 56.3 . . ?
H41D C41 H41E 109.5 . . ?
C40 C41 H41F 109.5 . . ?
H41A C41 H41F 56.3 . . ?
H41B C41 H41F 56.3 . . ?
H41C C41 H41F 141.1 . . ?
H41D C41 H41F 109.5 . . ?
H41E C41 H41F 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C42 H42D 109.5 . . ?
H42A C42 H42D 141.1 . . ?
H42B C42 H42D 56.3 . . ?
H42C C42 H42D 56.3 . . ?
C40 C42 H42E 109.5 . . ?
H42A C42 H42E 56.3 . . ?
H42B C42 H42E 141.1 . . ?
H42C C42 H42E 56.3 . . ?
H42D C42 H42E 109.5 . . ?
C40 C42 H42F 109.5 . . ?
H42A C42 H42F 56.3 . . ?
H42B C42 H42F 56.3 . . ?
H42C C42 H42F 141.1 . . ?
H42D C42 H42F 109.5 . . ?
H42E C42 H42F 109.5 . . ?
C44 C43 C48 123.5(3) . . ?
C44 C43 N4 118.4(3) . . ?
C48 C43 N4 117.8(2) . . ?
C43 C44 C45 116.3(3) . . ?
C43 C44 C49 122.8(3) . . ?
C45 C44 C49 120.7(3) . . ?
C46 C45 C44 121.2(3) . . ?
C46 C45 H45 119.4 . . ?
C44 C45 H45 119.4 . . ?
C47 C46 C45 120.9(3) . . ?
C47 C46 H46 119.5 . . ?
C45 C46 H46 119.5 . . ?
C46 C47 C48 121.0(3) . . ?
C46 C47 H47 119.5 . . ?
C48 C47 H47 119.5 . . ?
C47 C48 C43 116.8(3) . . ?
C47 C48 C52 120.0(3) . . ?
C43 C48 C52 123.1(3) . . ?
C44 C49 C50 112.8(3) . . ?
C44 C49 C51 108.9(3) . . ?
C50 C49 C51 110.2(3) . . ?
C44 C49 H49 108.3 . . ?
C50 C49 H49 108.3 . . ?
C51 C49 H49 108.3 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C50 H50D 109.5 . . ?
H50A C50 H50D 141.1 . . ?
H50B C50 H50D 56.3 . . ?
H50C C50 H50D 56.3 . . ?
C49 C50 H50E 109.5 . . ?
H50A C50 H50E 56.3 . . ?
H50B C50 H50E 141.1 . . ?
H50C C50 H50E 56.3 . . ?
H50D C50 H50E 109.5 . . ?
C49 C50 H50F 109.5 . . ?
H50A C50 H50F 56.3 . . ?
H50B C50 H50F 56.3 . . ?
H50C C50 H50F 141.1 . . ?
H50D C50 H50F 109.5 . . ?
H50E C50 H50F 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C51 H51D 109.5 . . ?
H51A C51 H51D 141.1 . . ?
H51B C51 H51D 56.3 . . ?
H51C C51 H51D 56.3 . . ?
C49 C51 H51E 109.5 . . ?
H51A C51 H51E 56.3 . . ?
H51B C51 H51E 141.1 . . ?
H51C C51 H51E 56.3 . . ?
H51D C51 H51E 109.5 . . ?
C49 C51 H51F 109.5 . . ?
H51A C51 H51F 56.3 . . ?
H51B C51 H51F 56.3 . . ?
H51C C51 H51F 141.1 . . ?
H51D C51 H51F 109.5 . . ?
H51E C51 H51F 109.5 . . ?
C48 C52 C54 111.2(3) . . ?
C48 C52 C53 112.1(3) . . ?
C54 C52 C53 108.5(3) . . ?
C48 C52 H52 108.3 . . ?
C54 C52 H52 108.3 . . ?
C53 C52 H52 108.3 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C53 H53D 109.5 . . ?
H53A C53 H53D 141.1 . . ?
H53B C53 H53D 56.3 . . ?
H53C C53 H53D 56.3 . . ?
C52 C53 H53E 109.5 . . ?
H53A C53 H53E 56.3 . . ?
H53B C53 H53E 141.1 . . ?
H53C C53 H53E 56.3 . . ?
H53D C53 H53E 109.5 . . ?
C52 C53 H53F 109.5 . . ?
H53A C53 H53F 56.3 . . ?
H53B C53 H53F 56.3 . . ?
H53C C53 H53F 141.1 . . ?
H53D C53 H53F 109.5 . . ?
H53E C53 H53F 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C54 H54D 109.5 . . ?
H54A C54 H54D 141.1 . . ?
H54B C54 H54D 56.3 . . ?
H54C C54 H54D 56.3 . . ?
C52 C54 H54E 109.5 . . ?
H54A C54 H54E 56.3 . . ?
H54B C54 H54E 141.1 . . ?
H54C C54 H54E 56.3 . . ?
H54D C54 H54E 109.5 . . ?
C52 C54 H54F 109.5 . . ?
H54A C54 H54F 56.3 . . ?
H54B C54 H54F 56.3 . . ?
H54C C54 H54F 141.1 . . ?
H54D C54 H54F 109.5 . . ?
H54E C54 H54F 109.5 . . ?
C101 O101 C104 108.4(4) . . ?
O101 C101 C102 106.1(4) . . ?
O101 C101 H10A 110.5 . . ?
C102 C101 H10A 110.5 . . ?
O101 C101 H10B 110.5 . . ?
C102 C101 H10B 110.5 . . ?
H10A C101 H10B 108.7 . . ?
C103 C102 C101 103.5(4) . . ?
C103 C102 H10C 111.1 . . ?
C101 C102 H10C 111.1 . . ?
C103 C102 H10D 111.1 . . ?
C101 C102 H10D 111.1 . . ?
H10C C102 H10D 109.0 . . ?
C102 C103 C104 102.0(5) . . ?
C102 C103 H10E 111.4 . . ?
C104 C103 H10E 111.4 . . ?
C102 C103 H10F 111.4 . . ?
C104 C103 H10F 111.4 . . ?
H10E C103 H10F 109.2 . . ?
O101 C104 C103 105.0(5) . . ?
O101 C104 H10G 110.7 . . ?
C103 C104 H10G 110.7 . . ?
O101 C104 H10H 110.7 . . ?
C103 C104 H10H 110.7 . . ?
H10G C104 H10H 108.8 . . ?
C201 O201 C204 108.7(3) . . ?
O201 C201 C202 107.0(4) . . ?
O201 C201 H20A 110.3 . . ?
C202 C201 H20A 110.3 . . ?
O201 C201 H20B 110.3 . . ?
C202 C201 H20B 110.3 . . ?
H20A C201 H20B 108.6 . . ?
C201 C202 C203 102.8(4) . . ?
C201 C202 H20C 111.2 . . ?
C203 C202 H20C 111.2 . . ?
C201 C202 H20D 111.2 . . ?
C203 C202 H20D 111.2 . . ?
H20C C202 H20D 109.1 . . ?
C204 C203 C202 102.1(4) . . ?
C204 C203 H20E 111.3 . . ?
C202 C203 H20E 111.3 . . ?
C204 C203 H20F 111.3 . . ?
C202 C203 H20F 111.3 . . ?
H20E C203 H20F 109.2 . . ?
O201 C204 C203 106.9(4) . . ?
O201 C204 H20G 110.3 . . ?
C203 C204 H20G 110.3 . . ?
O201 C204 H20H 110.3 . . ?
C203 C204 H20H 110.3 . . ?
H20G C204 H20H 108.6 . . ?
C304 O301 C301 105.4(12) . . ?
O301 C301 C302 108.7(10) . . ?
O301 C301 H30A 109.9 . . ?
C302 C301 H30A 109.9 . . ?
O301 C301 H30B 109.9 . . ?
C302 C301 H30B 109.9 . . ?
H30A C301 H30B 108.3 . . ?
C303 C302 C301 107.2(9) . . ?
C303 C302 H30C 110.3 . . ?
C301 C302 H30C 110.3 . . ?
C303 C302 H30D 110.3 . . ?
C301 C302 H30D 110.3 . . ?
H30C C302 H30D 108.5 . . ?
C302 C303 C304 107.1(9) . . ?
C302 C303 H30E 110.3 . . ?
C304 C303 H30E 110.3 . . ?
C302 C303 H30F 110.3 . . ?
C304 C303 H30F 110.3 . . ?
H30E C303 H30F 108.5 . . ?
O301 C304 C303 110.7(10) . . ?
O301 C304 H30G 109.5 . . ?
C303 C304 H30G 109.5 . . ?
O301 C304 H30H 109.5 . . ?
C303 C304 H30H 109.5 . . ?
H30G C304 H30H 108.1 . . ?
C404 O401 C401 102.2(19) . . ?
O401 C401 C402 104.0(13) . . ?
O401 C401 H40A 111.0 . . ?
C402 C401 H40A 111.0 . . ?
O401 C401 H40B 111.0 . . ?
C402 C401 H40B 111.0 . . ?
H40A C401 H40B 109.0 . . ?
C403 C402 C401 104.7(13) . . ?
C403 C402 H40C 110.8 . . ?
C401 C402 H40C 110.8 . . ?
C403 C402 H40D 110.8 . . ?
C401 C402 H40D 110.8 . . ?
H40C C402 H40D 108.9 . . ?
C402 C403 C404 106.3(12) . . ?
C402 C403 H40E 110.5 . . ?
C404 C403 H40E 110.5 . . ?
C402 C403 H40F 110.5 . . ?
C404 C403 H40F 110.5 . . ?
H40E C403 H40F 108.7 . . ?
O401 C404 C403 108.7(13) . . ?
O401 C404 H40G 109.9 . . ?
C403 C404 H40G 109.9 . . ?
O401 C404 H40H 109.9 . . ?
C403 C404 H40H 109.9 . . ?
H40G C404 H40H 108.3 . . ?

_refine_diff_density_max         1.218
_refine_diff_density_min         -1.726
_refine_diff_density_rms         0.104

_shelxl_version_number           2013-4


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_solvent_exptl_crystal_recrystallization_method THF
####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1480949'
_audit_update_record             
;
2016-05-19 deposited with the CCDC.
2016-07-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 [{(IPr)PBr}2Br][BArF]
;
_contact_author_fax              '+44 1865 272690'
_chemical_name_common            .
_chemical_melting_point          .
_chemical_formula_moiety         'C54 H72 Br3 N4 P2, C32 H12 B F24'
_chemical_formula_sum            'C86 H84 B Br3 F24 N4 P2'
_chemical_formula_weight         1942.05

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.82070(10)
_cell_length_b                   23.5342(3)
_cell_length_c                   30.8558(4)
_cell_angle_alpha                90.4750(10)
_cell_angle_beta                 99.0270(10)
_cell_angle_gamma                105.7270(10)
_cell_volume                     8837.79(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    70343
_cell_measurement_theta_min      3.4101
_cell_measurement_theta_max      75.9688

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_F_000             3936
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    2.880
_shelx_estimated_absorpt_T_min   0.521
_shelx_estimated_absorpt_T_max   0.724
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.82244
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4102
_diffrn_reflns_number            127655
_diffrn_reflns_av_unetI/netI     0.0208
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         3.413
_diffrn_reflns_theta_max         76.146
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             36533
_reflns_number_gt                33010
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_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.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'WinGX (Farrugia, 2005)'
_computing_publication_material  'XCIF (Sheldrick, 2001)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0643P)²+10.7958P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     .
_atom_sites_solution_secondary   .
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         36533
_refine_ls_number_parameters     2283
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0427
_refine_ls_wR_factor_ref         0.1209
_refine_ls_wR_factor_gt          0.1163
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

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
P1 P 0.35380(5) 0.68992(2) 0.00788(2) 0.02244(11) Uani 1 1 d . . . . .
P2 P 0.29090(4) 0.76467(2) 0.02985(2) 0.02147(11) Uani 1 1 d . . . . .
Br1 Br 0.51136(2) 0.78076(2) 0.05673(2) 0.03398(6) Uani 1 1 d . . . . .
Br2 Br 0.20208(2) 0.62570(2) -0.03304(2) 0.03401(7) Uani 1 1 d . . . . .
Br3 Br 0.10591(2) 0.73754(2) 0.00132(2) 0.02940(6) Uani 1 1 d . . . . .
C1 C 0.41612(17) 0.72501(9) -0.03951(7) 0.0193(4) Uani 1 1 d . . . . .
N1 N 0.50251(14) 0.70888(8) -0.05090(6) 0.0208(4) Uani 1 1 d . . . . .
C2 C 0.53929(18) 0.74127(10) -0.08518(8) 0.0249(4) Uani 1 1 d . . . . .
H2 H 0.5989 0.7385 -0.0991 0.030 Uiso 1 1 calc R U . . .
C3 C 0.47496(18) 0.77748(10) -0.09519(7) 0.0233(4) Uani 1 1 d . . . . .
H3 H 0.4811 0.8053 -0.1174 0.028 Uiso 1 1 calc R U . . .
N2 N 0.39833(14) 0.76686(8) -0.06723(6) 0.0196(3) Uani 1 1 d . . . . .
C4 C 0.54460(18) 0.66060(10) -0.03398(8) 0.0257(5) Uani 1 1 d . . . . .
C5 C 0.49029(19) 0.60366(11) -0.05274(9) 0.0297(5) Uani 1 1 d . . . . .
C6 C 0.5340(2) 0.55815(12) -0.03698(11) 0.0416(7) Uani 1 1 d . . . . .
H6 H 0.5005 0.5189 -0.0489 0.050 Uiso 1 1 calc R U . . .
C7 C 0.6250(3) 0.56905(15) -0.00442(12) 0.0497(8) Uani 1 1 d . . . . .
H7 H 0.6517 0.5371 0.0066 0.060 Uiso 1 1 calc R U . . .
C8 C 0.6772(2) 0.62554(15) 0.01223(11) 0.0430(7) Uani 1 1 d . . . . .
H8 H 0.7395 0.6321 0.0347 0.052 Uiso 1 1 calc R U . . .
C9 C 0.6411(2) 0.67379(12) -0.00306(9) 0.0327(5) Uani 1 1 d . . . . .
C10 C 0.3949(2) 0.59147(11) -0.09086(9) 0.0321(5) Uani 1 1 d . . . . .
H10 H 0.3569 0.6232 -0.0893 0.039 Uiso 1 1 calc R U . . .
C11 C 0.3100(3) 0.53213(13) -0.08880(13) 0.0485(8) Uani 1 1 d . . . . .
H11A H 0.3432 0.4999 -0.0928 0.073 Uiso 1 1 calc R U . . .
H11B H 0.2469 0.5285 -0.1121 0.073 Uiso 1 1 calc R U . . .
H11C H 0.2857 0.5299 -0.0602 0.073 Uiso 1 1 calc R U . . .
C12 C 0.4362(3) 0.59471(15) -0.13500(11) 0.0466(7) Uani 1 1 d . . . . .
H12A H 0.4883 0.6335 -0.1365 0.070 Uiso 1 1 calc R U . . .
H12B H 0.3739 0.5891 -0.1590 0.070 Uiso 1 1 calc R U . . .
H12C H 0.4729 0.5636 -0.1377 0.070 Uiso 1 1 calc R U . . .
C13 C 0.7119(2) 0.73638(14) 0.00961(10) 0.0408(6) Uani 1 1 d . . . . .
H13 H 0.6647 0.7639 0.0031 0.049 Uiso 1 1 calc R U . . .
C14 C 0.7639(3) 0.7461(2) 0.05818(12) 0.0603(9) Uani 1 1 d . . . . .
H14A H 0.7068 0.7322 0.0764 0.090 Uiso 1 1 calc R U . . .
H14B H 0.7993 0.7883 0.0651 0.090 Uiso 1 1 calc R U . . .
H14C H 0.8189 0.7240 0.0642 0.090 Uiso 1 1 calc R U . . .
C15 C 0.8026(2) 0.75166(16) -0.01903(12) 0.0502(8) Uani 1 1 d . . . . .
H15A H 0.8474 0.7925 -0.0118 0.075 Uiso 1 1 calc R U . . .
H15B H 0.7691 0.7474 -0.0501 0.075 Uiso 1 1 calc R U . . .
H15C H 0.8492 0.7248 -0.0134 0.075 Uiso 1 1 calc R U . . .
C16 C 0.30700(18) 0.79336(9) -0.07380(7) 0.0207(4) Uani 1 1 d . . . . .
C17 C 0.21432(19) 0.76405(10) -0.10399(8) 0.0247(4) Uani 1 1 d . . . . .
C18 C 0.1295(2) 0.79139(12) -0.11195(9) 0.0329(5) Uani 1 1 d . . . . .
H18 H 0.0641 0.7726 -0.1316 0.039 Uiso 1 1 calc R U . . .
C19 C 0.1400(2) 0.84531(13) -0.09156(10) 0.0377(6) Uani 1 1 d . . . . .
H19 H 0.0813 0.8631 -0.0972 0.045 Uiso 1 1 calc R U . . .
C20 C 0.2346(2) 0.87404(11) -0.06304(9) 0.0338(5) Uani 1 1 d . . . . .
H20 H 0.2400 0.9115 -0.0497 0.041 Uiso 1 1 calc R U . . .
C21 C 0.3223(2) 0.84908(10) -0.05349(7) 0.0248(4) Uani 1 1 d . . . . .
C22 C 0.2077(2) 0.70763(11) -0.12998(8) 0.0293(5) Uani 1 1 d . . . . .
H22 H 0.2591 0.6876 -0.1128 0.035 Uiso 1 1 calc R U . . .
C23 C 0.0929(2) 0.66393(13) -0.13778(11) 0.0413(6) Uani 1 1 d . . . . .
H23A H 0.0668 0.6562 -0.1096 0.062 Uiso 1 1 calc R U . . .
H23B H 0.0962 0.6268 -0.1514 0.062 Uiso 1 1 calc R U . . .
H23C H 0.0424 0.6808 -0.1573 0.062 Uiso 1 1 calc R U . . .
C24 C 0.2460(3) 0.72221(15) -0.17427(10) 0.0451(7) Uani 1 1 d . . . . .
H24A H 0.1946 0.7400 -0.1924 0.068 Uiso 1 1 calc R U . . .
H24B H 0.2482 0.6859 -0.1893 0.068 Uiso 1 1 calc R U . . .
H24C H 0.3195 0.7501 -0.1693 0.068 Uiso 1 1 calc R U . . .
C25 C 0.4304(2) 0.88245(10) -0.02566(8) 0.0280(5) Uani 1 1 d . . . . .
H25 H 0.4688 0.8529 -0.0135 0.034 Uiso 1 1 calc R U . . .
C26 C 0.4165(3) 0.91925(11) 0.01278(9) 0.0376(6) Uani 1 1 d . . . . .
H26A H 0.3895 0.9524 0.0016 0.056 Uiso 1 1 calc R U . . .
H26B H 0.4875 0.9345 0.0321 0.056 Uiso 1 1 calc R U . . .
H26C H 0.3636 0.8945 0.0294 0.056 Uiso 1 1 calc R U . . .
C27 C 0.5032(2) 0.92238(12) -0.05458(9) 0.0387(6) Uani 1 1 d . . . . .
H27A H 0.4680 0.9524 -0.0664 0.058 Uiso 1 1 calc R U . . .
H27B H 0.5134 0.8984 -0.0789 0.058 Uiso 1 1 calc R U . . .
H27C H 0.5749 0.9418 -0.0370 0.058 Uiso 1 1 calc R U . . .
C28 C 0.26887(17) 0.74204(10) 0.08640(7) 0.0222(4) Uani 1 1 d . . . . .
N3 N 0.27006(17) 0.78457(9) 0.11671(6) 0.0273(4) Uani 1 1 d . . . . .
C29 C 0.2309(2) 0.75845(12) 0.15274(8) 0.0372(6) Uani 1 1 d . . . . .
H29 H 0.2220 0.7783 0.1782 0.045 Uiso 1 1 calc R U . . .
C30 C 0.2074(2) 0.69963(12) 0.14534(8) 0.0351(6) Uani 1 1 d . . . . .
H30 H 0.1792 0.6703 0.1647 0.042 Uiso 1 1 calc R U . . .
N4 N 0.23156(16) 0.68960(9) 0.10443(6) 0.0251(4) Uani 1 1 d . . . . .
C31 C 0.3115(2) 0.84881(10) 0.11637(7) 0.0271(5) Uani 1 1 d . . . . .
C32 C 0.4211(2) 0.87464(11) 0.13654(8) 0.0312(5) Uani 1 1 d . . . . .
C33 C 0.4558(2) 0.93644(12) 0.13934(9) 0.0371(6) Uani 1 1 d . . . . .
H33 H 0.5295 0.9560 0.1520 0.045 Uiso 1 1 calc R U . . .
C34 C 0.3854(2) 0.96968(12) 0.12414(9) 0.0390(6) Uani 1 1 d . . . . .
H34 H 0.4112 1.0116 0.1265 0.047 Uiso 1 1 calc R U . . .
C35 C 0.2785(2) 0.94279(12) 0.10565(9) 0.0373(6) Uani 1 1 d . . . . .
H35 H 0.2312 0.9664 0.0955 0.045 Uiso 1 1 calc R U . . .
C36 C 0.2380(2) 0.88133(11) 0.10153(8) 0.0309(5) Uani 1 1 d . . . . .
C37 C 0.4969(2) 0.83985(13) 0.15791(9) 0.0404(6) Uani 1 1 d . . . . .
H37 H 0.4731 0.7993 0.1433 0.048 Uiso 1 1 calc R U . . .
C38 C 0.6170(3) 0.86799(17) 0.15317(13) 0.0582(9) Uani 1 1 d . . . . .
H38A H 0.6214 0.8765 0.1224 0.087 Uiso 1 1 calc R U . . .
H38B H 0.6607 0.8406 0.1626 0.087 Uiso 1 1 calc R U . . .
H38C H 0.6457 0.9048 0.1715 0.087 Uiso 1 1 calc R U . . .
C39 C 0.4879(4) 0.83399(18) 0.20695(11) 0.0621(10) Uani 1 1 d . . . . .
H39A H 0.5076 0.8734 0.2216 0.093 Uiso 1 1 calc R U . . .
H39B H 0.5380 0.8119 0.2206 0.093 Uiso 1 1 calc R U . . .
H39C H 0.4123 0.8129 0.2099 0.093 Uiso 1 1 calc R U . . .
C40 C 0.1165(2) 0.85405(13) 0.08434(10) 0.0381(6) Uani 1 1 d . . . . .
H40 H 0.1038 0.8105 0.0791 0.046 Uiso 1 1 calc R U . . .
C41 C 0.0791(3) 0.87942(15) 0.04095(11) 0.0510(8) Uani 1 1 d . . . . .
H41A H 0.0908 0.9221 0.0455 0.076 Uiso 1 1 calc R U . . .
H41B H 0.0009 0.8604 0.0308 0.076 Uiso 1 1 calc R U . . .
H41C H 0.1217 0.8720 0.0188 0.076 Uiso 1 1 calc R U . . .
C42 C 0.0493(3) 0.86387(19) 0.11917(13) 0.0593(9) Uani 1 1 d . . . . .
H42A H 0.0704 0.8449 0.1460 0.089 Uiso 1 1 calc R U . . .
H42B H -0.0291 0.8467 0.1081 0.089 Uiso 1 1 calc R U . . .
H42C H 0.0635 0.9064 0.1257 0.089 Uiso 1 1 calc R U . . .
C43 C 0.22142(19) 0.62939(10) 0.08893(7) 0.0244(4) Uani 1 1 d . . . . .
C44 C 0.3153(2) 0.60863(12) 0.09773(8) 0.0323(5) Uani 1 1 d . . . . .
C45 C 0.3018(2) 0.54968(13) 0.08627(10) 0.0396(6) Uani 1 1 d . . . . .
H45 H 0.3636 0.5342 0.0908 0.048 Uiso 1 1 calc R U . . .
C46 C 0.2001(3) 0.51315(13) 0.06842(10) 0.0401(6) Uani 1 1 d . . . . .
H46 H 0.1931 0.4730 0.0607 0.048 Uiso 1 1 calc R U . . .
C47 C 0.1085(2) 0.53407(12) 0.06155(9) 0.0349(5) Uani 1 1 d . . . . .
H47 H 0.0390 0.5080 0.0497 0.042 Uiso 1 1 calc R U . . .
C48 C 0.11694(19) 0.59330(10) 0.07186(8) 0.0263(5) Uani 1 1 d . . . . .
C49 C 0.4248(2) 0.64694(15) 0.12178(10) 0.0429(7) Uani 1 1 d . . . . .
H49 H 0.4283 0.6891 0.1161 0.051 Uiso 1 1 calc R U . . .
C50 C 0.5226(3) 0.6331(2) 0.10557(15) 0.0645(11) Uani 1 1 d . . . . .
H50A H 0.5908 0.6618 0.1193 0.097 Uiso 1 1 calc R U . . .
H50B H 0.5144 0.6354 0.0736 0.097 Uiso 1 1 calc R U . . .
H50C H 0.5252 0.5932 0.1135 0.097 Uiso 1 1 calc R U . . .
C51 C 0.4327(3) 0.6399(2) 0.17127(12) 0.0664(11) Uani 1 1 d . . . . .
H51A H 0.3720 0.6510 0.1816 0.100 Uiso 1 1 calc R U . . .
H51B H 0.5028 0.6656 0.1864 0.100 Uiso 1 1 calc R U . . .
H51C H 0.4285 0.5987 0.1776 0.100 Uiso 1 1 calc R U . . .
C52 C 0.0145(2) 0.61472(11) 0.06553(8) 0.0305(5) Uani 1 1 d . . . . .
H52 H 0.0377 0.6589 0.0667 0.037 Uiso 1 1 calc R U . . .
C53 C -0.0573(2) 0.59273(14) 0.02102(9) 0.0381(6) Uani 1 1 d . . . . .
H53A H -0.0112 0.5989 -0.0020 0.057 Uiso 1 1 calc R U . . .
H53B H -0.1125 0.6146 0.0149 0.057 Uiso 1 1 calc R U . . .
H53C H -0.0941 0.5505 0.0216 0.057 Uiso 1 1 calc R U . . .
C54 C -0.0519(2) 0.59484(15) 0.10267(10) 0.0437(7) Uani 1 1 d . . . . .
H54A H -0.0745 0.5516 0.1024 0.066 Uiso 1 1 calc R U . . .
H54B H -0.1172 0.6095 0.0984 0.066 Uiso 1 1 calc R U . . .
H54C H -0.0064 0.6108 0.1310 0.066 Uiso 1 1 calc R U . . .
P3 P 0.23034(5) 0.79400(2) 0.49493(2) 0.02352(11) Uani 1 1 d . . . . .
P4 P 0.24076(5) 0.75704(2) 0.42836(2) 0.02375(11) Uani 1 1 d . . . . .
Br4 Br 0.16201(2) 0.67397(2) 0.48433(2) 0.03284(6) Uani 1 1 d . . . . .
Br5 Br 0.29381(2) 0.89498(2) 0.49081(2) 0.03382(6) Uani 1 1 d . . . . .
Br6 Br 0.29780(2) 0.83824(2) 0.38822(2) 0.03565(7) Uani 1 1 d . . . . .
C55 C 0.36511(19) 0.79002(9) 0.52648(7) 0.0225(4) Uani 1 1 d . . . . .
N5 N 0.37441(17) 0.78759(8) 0.57075(6) 0.0252(4) Uani 1 1 d . . . . .
C56 C 0.4829(2) 0.79873(12) 0.58914(8) 0.0322(5) Uani 1 1 d . . . . .
H56 H 0.5114 0.8004 0.6196 0.039 Uiso 1 1 calc R U . . .
C57 C 0.5418(2) 0.80688(11) 0.55595(8) 0.0315(5) Uani 1 1 d . . . . .
H57 H 0.6194 0.8151 0.5587 0.038 Uiso 1 1 calc R U . . .
N6 N 0.46833(16) 0.80111(8) 0.51732(6) 0.0237(4) Uani 1 1 d . . . . .
C58 C 0.2863(2) 0.77098(11) 0.59684(8) 0.0298(5) Uani 1 1 d . . . . .
C59 C 0.2479(2) 0.71069(12) 0.60477(8) 0.0342(5) Uani 1 1 d . . . . .
C60 C 0.1652(3) 0.69621(14) 0.63048(10) 0.0444(7) Uani 1 1 d . . . . .
H60 H 0.1348 0.6559 0.6360 0.053 Uiso 1 1 calc R U . . .
C61 C 0.1265(3) 0.73924(16) 0.64814(11) 0.0513(8) Uani 1 1 d . . . . .
H61 H 0.0697 0.7281 0.6654 0.062 Uiso 1 1 calc R U . . .
C62 C 0.1694(3) 0.79807(15) 0.64094(10) 0.0466(7) Uani 1 1 d . . . . .
H62 H 0.1428 0.8270 0.6538 0.056 Uiso 1 1 calc R U . . .
C63 C 0.2514(2) 0.81582(12) 0.61506(8) 0.0355(6) Uani 1 1 d . . . . .
C64 C 0.2950(3) 0.66333(12) 0.58807(9) 0.0378(6) Uani 1 1 d . . . . .
H64 H 0.3201 0.6760 0.5597 0.045 Uiso 1 1 calc R U . . .
C65 C 0.2095(3) 0.60309(13) 0.57910(11) 0.0517(8) Uani 1 1 d . . . . .
H65A H 0.2369 0.5770 0.5617 0.078 Uiso 1 1 calc R U . . .
H65B H 0.1409 0.6082 0.5628 0.078 Uiso 1 1 calc R U . . .
H65C H 0.1958 0.5855 0.6071 0.078 Uiso 1 1 calc R U . . .
C66 C 0.3944(3) 0.65673(15) 0.61990(10) 0.0475(7) Uani 1 1 d . . . . .
H66A H 0.4483 0.6955 0.6265 0.071 Uiso 1 1 calc R U . . .
H66B H 0.4279 0.6297 0.6065 0.071 Uiso 1 1 calc R U . . .
H66C H 0.3709 0.6408 0.6471 0.071 Uiso 1 1 calc R U . . .
C67 C 0.3013(3) 0.88076(12) 0.60914(10) 0.0410(6) Uani 1 1 d . . . . .
H67 H 0.3425 0.8840 0.5839 0.049 Uiso 1 1 calc R U . . .
C68 C 0.2138(3) 0.91381(15) 0.59860(13) 0.0552(8) Uani 1 1 d . . . . .
H68A H 0.1586 0.8932 0.5738 0.083 Uiso 1 1 calc R U . . .
H68B H 0.2483 0.9541 0.5909 0.083 Uiso 1 1 calc R U . . .
H68C H 0.1784 0.9154 0.6243 0.083 Uiso 1 1 calc R U . . .
C69 C 0.3834(3) 0.90823(16) 0.65042(12) 0.0607(9) Uani 1 1 d . . . . .
H69A H 0.3447 0.9057 0.6756 0.091 Uiso 1 1 calc R U . . .
H69B H 0.4186 0.9498 0.6461 0.091 Uiso 1 1 calc R U . . .
H69C H 0.4395 0.8868 0.6560 0.091 Uiso 1 1 calc R U . . .
C70 C 0.50486(19) 0.80060(10) 0.47498(8) 0.0254(4) Uani 1 1 d . . . . .
C71 C 0.4943(2) 0.74500(11) 0.45467(8) 0.0296(5) Uani 1 1 d . . . . .
C72 C 0.5351(2) 0.74496(13) 0.41559(10) 0.0394(6) Uani 1 1 d . . . . .
H72 H 0.5270 0.7085 0.4002 0.047 Uiso 1 1 calc R U . . .
C73 C 0.5876(3) 0.79740(14) 0.39872(10) 0.0451(7) Uani 1 1 d . . . . .
H73 H 0.6145 0.7965 0.3718 0.054 Uiso 1 1 calc R U . . .
C74 C 0.6012(2) 0.85069(13) 0.42039(10) 0.0401(6) Uani 1 1 d . . . . .
H74 H 0.6393 0.8860 0.4086 0.048 Uiso 1 1 calc R U . . .
C75 C 0.5601(2) 0.85398(11) 0.45938(8) 0.0305(5) Uani 1 1 d . . . . .
C76 C 0.4459(2) 0.68721(11) 0.47532(9) 0.0323(5) Uani 1 1 d . . . . .
H76 H 0.3906 0.6941 0.4928 0.039 Uiso 1 1 calc R U . . .
C77 C 0.3867(3) 0.63670(12) 0.44143(11) 0.0418(6) Uani 1 1 d . . . . .
H77A H 0.3340 0.6495 0.4200 0.063 Uiso 1 1 calc R U . . .
H77B H 0.3477 0.6027 0.4562 0.063 Uiso 1 1 calc R U . . .
H77C H 0.4405 0.6254 0.4263 0.063 Uiso 1 1 calc R U . . .
C78 C 0.5356(3) 0.66996(13) 0.50728(10) 0.0422(6) Uani 1 1 d . . . . .
H78A H 0.5885 0.6603 0.4908 0.063 Uiso 1 1 calc R U . . .
H78B H 0.5019 0.6354 0.5229 0.063 Uiso 1 1 calc R U . . .
H78C H 0.5735 0.7031 0.5285 0.063 Uiso 1 1 calc R U . . .
C79 C 0.5799(2) 0.91390(11) 0.48275(9) 0.0361(6) Uani 1 1 d . . . . .
H79 H 0.5333 0.9089 0.5064 0.043 Uiso 1 1 calc R U . . .
C80 C 0.5478(3) 0.95857(12) 0.45144(10) 0.0429(7) Uani 1 1 d . . . . .
H80A H 0.5974 0.9671 0.4297 0.064 Uiso 1 1 calc R U . . .
H80B H 0.5534 0.9952 0.4682 0.064 Uiso 1 1 calc R U . . .
H80C H 0.4721 0.9421 0.4364 0.064 Uiso 1 1 calc R U . . .
C81 C 0.7009(3) 0.93696(15) 0.50457(12) 0.0538(8) Uani 1 1 d . . . . .
H81A H 0.7204 0.9076 0.5243 0.081 Uiso 1 1 calc R U . . .
H81B H 0.7116 0.9741 0.5215 0.081 Uiso 1 1 calc R U . . .
H81C H 0.7478 0.9439 0.4819 0.081 Uiso 1 1 calc R U . . .
C82 C 0.09469(19) 0.74322(10) 0.40198(8) 0.0251(4) Uani 1 1 d . . . . .
N7 N 0.05481(18) 0.70070(9) 0.36896(7) 0.0300(4) Uani 1 1 d . . . . .
C83 C -0.0464(2) 0.70460(14) 0.34846(10) 0.0434(7) Uani 1 1 d . . . . .
H83 H -0.0918 0.6801 0.3243 0.052 Uiso 1 1 calc R U . . .
C84 C -0.0688(2) 0.74918(14) 0.36880(10) 0.0446(7) Uani 1 1 d . . . . .
H84 H -0.1331 0.7622 0.3616 0.053 Uiso 1 1 calc R U . . .
N8 N 0.01787(17) 0.77283(10) 0.40205(7) 0.0296(4) Uani 1 1 d . . . . .
C85 C 0.1049(2) 0.65446(11) 0.35837(8) 0.0335(5) Uani 1 1 d . . . . .
C86 C 0.0699(3) 0.59936(12) 0.37633(10) 0.0426(7) Uani 1 1 d . . . . .
C87 C 0.1228(3) 0.55735(13) 0.36683(11) 0.0544(9) Uani 1 1 d . . . . .
H87 H 0.1026 0.5195 0.3786 0.065 Uiso 1 1 calc R U . . .
C88 C 0.2032(4) 0.56913(15) 0.34093(11) 0.0562(9) Uani 1 1 d . . . . .
H88 H 0.2402 0.5403 0.3362 0.067 Uiso 1 1 calc R U . . .
C89 C 0.2303(3) 0.62239(15) 0.32183(10) 0.0476(7) Uani 1 1 d . . . . .
H89 H 0.2837 0.6292 0.3029 0.057 Uiso 1 1 calc R U . . .
C90 C 0.1810(2) 0.66666(12) 0.32952(9) 0.0361(6) Uani 1 1 d . . . . .
C91 C -0.0269(3) 0.58344(14) 0.40090(12) 0.0542(8) Uani 1 1 d . . . . .
H91 H -0.0339 0.6206 0.4146 0.065 Uiso 1 1 calc R U . . .
C92 C -0.0132(4) 0.54067(16) 0.43744(14) 0.0755(13) Uani 1 1 d . . . . .
H92A H -0.0169 0.5020 0.4242 0.113 Uiso 1 1 calc R U . . .
H92B H -0.0720 0.5364 0.4550 0.113 Uiso 1 1 calc R U . . .
H92C H 0.0582 0.5564 0.4564 0.113 Uiso 1 1 calc R U . . .
C93 C -0.1329(4) 0.55563(19) 0.36824(16) 0.0782(13) Uani 1 1 d . . . . .
H93A H -0.1433 0.5836 0.3457 0.117 Uiso 1 1 calc R U . . .
H93B H -0.1957 0.5463 0.3839 0.117 Uiso 1 1 calc R U . . .
H93C H -0.1272 0.5193 0.3543 0.117 Uiso 1 1 calc R U . . .
C94 C 0.1996(3) 0.72093(13) 0.30287(9) 0.0413(6) Uani 1 1 d . . . . .
H94 H 0.1748 0.7515 0.3179 0.050 Uiso 1 1 calc R U . . .
C95 C 0.3187(3) 0.74747(17) 0.29792(15) 0.0628(10) Uani 1 1 d . . . . .
H95A H 0.3649 0.7542 0.3270 0.094 Uiso 1 1 calc R U . . .
H95B H 0.3263 0.7851 0.2837 0.094 Uiso 1 1 calc R U . . .
H95C H 0.3419 0.7202 0.2799 0.094 Uiso 1 1 calc R U . . .
C96 C 0.1260(4) 0.70382(17) 0.25760(10) 0.0595(10) Uani 1 1 d . . . . .
H96A H 0.1469 0.6726 0.2428 0.089 Uiso 1 1 calc R U . . .
H96B H 0.1352 0.7385 0.2397 0.089 Uiso 1 1 calc R U . . .
H96C H 0.0490 0.6895 0.2615 0.089 Uiso 1 1 calc R U . . .
C97 C 0.0133(2) 0.81949(12) 0.43270(8) 0.0311(5) Uani 1 1 d . . . . .
C98 C -0.0245(2) 0.80223(13) 0.47219(9) 0.0360(6) Uani 1 1 d . . . . .
C99 C -0.0331(3) 0.84749(15) 0.50007(10) 0.0456(7) Uani 1 1 d . . . . .
H99 H -0.0562 0.8381 0.5276 0.055 Uiso 1 1 calc R U . . .
C100 C -0.0086(3) 0.90541(15) 0.48836(11) 0.0492(7) Uani 1 1 d . . . . .
H100 H -0.0142 0.9354 0.5080 0.059 Uiso 1 1 calc R U . . .
C101 C 0.0237(3) 0.92021(14) 0.44863(10) 0.0440(7) Uani 1 1 d . . . . .
H101 H 0.0384 0.9603 0.4409 0.053 Uiso 1 1 calc R U . . .
C102 C 0.0353(2) 0.87763(12) 0.41943(9) 0.0352(6) Uani 1 1 d . . . . .
C103 C -0.0645(2) 0.73836(14) 0.48310(11) 0.0435(7) Uani 1 1 d . . . . .
H103 H -0.0261 0.7150 0.4672 0.052 Uiso 1 1 calc R U . . .
C104 C -0.0400(3) 0.72845(17) 0.53230(12) 0.0563(9) Uani 1 1 d . . . . .
H10A H 0.0374 0.7481 0.5437 0.084 Uiso 1 1 calc R U . . .
H10B H -0.0551 0.6860 0.5366 0.084 Uiso 1 1 calc R U . . .
H10C H -0.0868 0.7450 0.5480 0.084 Uiso 1 1 calc R U . . .
C105 C -0.1882(3) 0.7153(2) 0.46579(17) 0.0737(12) Uani 1 1 d . . . . .
H10D H -0.2279 0.7375 0.4809 0.111 Uiso 1 1 calc R U . . .
H10E H -0.2137 0.6733 0.4714 0.111 Uiso 1 1 calc R U . . .
H10F H -0.2021 0.7205 0.4341 0.111 Uiso 1 1 calc R U . . .
C106 C 0.0648(3) 0.89588(14) 0.37490(9) 0.0434(7) Uani 1 1 d . . . . .
H106 H 0.0858 0.8628 0.3612 0.052 Uiso 1 1 calc R U . . .
C107 C 0.1617(4) 0.95173(15) 0.37797(12) 0.0575(9) Uani 1 1 d . . . . .
H10G H 0.1833 0.9587 0.3490 0.086 Uiso 1 1 calc R U . . .
H10H H 0.2239 0.9465 0.3989 0.086 Uiso 1 1 calc R U . . .
H10I H 0.1397 0.9857 0.3880 0.086 Uiso 1 1 calc R U . . .
C108 C -0.0354(4) 0.9058(2) 0.34516(12) 0.0686(12) Uani 1 1 d . . . . .
H10J H -0.0968 0.8699 0.3429 0.103 Uiso 1 1 calc R U . . .
H10K H -0.0174 0.9151 0.3159 0.103 Uiso 1 1 calc R U . . .
H10L H -0.0562 0.9387 0.3577 0.103 Uiso 1 1 calc R U . . .
B201 B 0.9697(2) 0.03137(11) 0.21859(8) 0.0211(5) Uani 1 1 d . . . . .
C201 C 1.03654(17) 0.09069(10) 0.25013(7) 0.0223(4) Uani 1 1 d . . . . .
C202 C 1.0709(2) 0.08733(11) 0.29510(8) 0.0274(5) Uani 1 1 d . . . . .
H202 H 1.0637 0.0495 0.3068 0.033 Uiso 1 1 calc R U . . .
C203 C 1.1154(2) 0.13769(12) 0.32337(8) 0.0318(5) Uani 1 1 d . . . . .
C204 C 1.1278(2) 0.19358(11) 0.30773(9) 0.0319(5) Uani 1 1 d . . . . .
H204 H 1.1588 0.2279 0.3269 0.038 Uiso 1 1 calc R U . . .
C205 C 1.09389(19) 0.19824(10) 0.26323(8) 0.0279(5) Uani 1 1 d . . . . .
C206 C 1.04889(18) 0.14790(10) 0.23510(8) 0.0246(4) Uani 1 1 d . . . . .
H206 H 1.0259 0.1525 0.2048 0.030 Uiso 1 1 calc R U . . .
C207 C 1.1525(3) 0.13020(14) 0.37107(10) 0.0470(7) Uani 1 1 d . . . . .
C208 C 1.1035(2) 0.25796(12) 0.24559(10) 0.0389(6) Uani 1 1 d . . . . .
C209 C 0.84342(18) 0.02048(10) 0.22775(7) 0.0216(4) Uani 1 1 d . . . . .
C210 C 0.77686(18) 0.05487(10) 0.20844(7) 0.0239(4) Uani 1 1 d . . . . .
H210 H 0.8016 0.0809 0.1865 0.029 Uiso 1 1 calc R U . . .
C211 C 0.67503(19) 0.05189(10) 0.22055(7) 0.0249(4) Uani 1 1 d . . . . .
C212 C 0.63405(18) 0.01329(10) 0.25127(8) 0.0260(5) Uani 1 1 d . . . . .
H212 H 0.5638 0.0105 0.2588 0.031 Uiso 1 1 calc R U . . .
C213 C 0.69882(19) -0.02122(10) 0.27080(7) 0.0251(4) Uani 1 1 d . . . . .
C214 C 0.80174(18) -0.01685(10) 0.25960(7) 0.0241(4) Uani 1 1 d . . . . .
H214 H 0.8451 -0.0401 0.2742 0.029 Uiso 1 1 calc R U . . .
C215 C 0.6137(2) 0.09457(12) 0.20227(9) 0.0354(6) Uani 1 1 d . . . . .
C216 C 0.6617(2) -0.06231(12) 0.30559(8) 0.0316(5) Uani 1 1 d . . . . .
C217 C 0.98204(18) 0.03938(10) 0.16683(7) 0.0220(4) Uani 1 1 d . . . . .
C218 C 1.08008(19) 0.07157(10) 0.15441(8) 0.0258(4) Uani 1 1 d . . . . .
H218 H 1.1374 0.0936 0.1765 0.031 Uiso 1 1 calc R U . . .
C219 C 1.0973(2) 0.07270(11) 0.11083(8) 0.0291(5) Uani 1 1 d . . . . .
C220 C 1.0159(2) 0.04029(11) 0.07778(8) 0.0313(5) Uani 1 1 d . . . . .
H220 H 1.0271 0.0407 0.0481 0.038 Uiso 1 1 calc R U . . .
C221 C 0.9182(2) 0.00750(11) 0.08926(8) 0.0288(5) Uani 1 1 d . . . . .
C222 C 0.90079(19) 0.00745(10) 0.13283(7) 0.0245(4) Uani 1 1 d . . . . .
H222 H 0.8321 -0.0148 0.1396 0.029 Uiso 1 1 calc R U . . .
C223 C 1.2046(3) 0.10942(13) 0.10069(10) 0.0426(7) Uani 1 1 d . . . . .
C224 C 0.8300(2) -0.02988(13) 0.05482(9) 0.0374(6) Uani 1 1 d . . . . .
C225 C 1.01794(18) -0.02536(10) 0.23030(7) 0.0223(4) Uani 1 1 d . . . . .
C226 C 1.13020(19) -0.01897(10) 0.24427(8) 0.0260(5) Uani 1 1 d . . . . .
H226 H 1.1793 0.0196 0.2491 0.031 Uiso 1 1 calc R U . . .
C227 C 1.1718(2) -0.06770(12) 0.25125(9) 0.0306(5) Uani 1 1 d . . . . .
C228 C 1.1027(2) -0.12463(12) 0.24542(9) 0.0346(5) Uani 1 1 d . . . . .
H228 H 1.1305 -0.1578 0.2514 0.041 Uiso 1 1 calc R U . . .
C229 C 0.9919(2) -0.13196(11) 0.23057(9) 0.0328(5) Uani 1 1 d . . . . .
C230 C 0.95096(19) -0.08359(10) 0.22246(8) 0.0262(5) Uani 1 1 d . . . . .
H230 H 0.8751 -0.0901 0.2112 0.031 Uiso 1 1 calc R U . . .
C231 C 1.2927(2) -0.05915(14) 0.26452(11) 0.0431(7) Uani 1 1 d . . . . .
C232 C 0.9168(3) -0.19334(13) 0.22424(13) 0.0510(8) Uani 1 1 d . . . . .
F1A F 1.1807(3) 0.18037(10) 0.39564(7) 0.0853(9) Uani 1 1 d . . . . .
F1B F 1.24163(19) 0.11033(11) 0.37762(7) 0.0698(6) Uani 1 1 d . . . . .
F1C F 1.0780(2) 0.09063(11) 0.38886(6) 0.0711(6) Uani 1 1 d . . . . .
F2A F 1.1892(2) 0.29933(9) 0.26628(10) 0.0666(8) Uani 0.874(4) 1 d D . P A 1
F2B F 1.0154(2) 0.27641(13) 0.24840(14) 0.0820(10) Uani 0.874(4) 1 d D . P A 1
F2C F 1.1123(3) 0.25994(10) 0.20334(8) 0.0725(9) Uani 0.874(4) 1 d D . P A 1
F2E F 1.0275(17) 0.2624(7) 0.2186(8) 0.0666(8) Uani 0.126(4) 1 d D . P A 2
F2D F 1.120(2) 0.2998(7) 0.2759(5) 0.0725(9) Uani 0.126(4) 1 d D . P A 2
F2F F 1.1894(18) 0.2712(9) 0.2238(9) 0.0820(10) Uani 0.126(4) 1 d D . P A 2
F3A F 0.50770(14) 0.07793(9) 0.20601(8) 0.0593(5) Uani 1 1 d . . . . .
F3B F 0.61635(19) 0.10234(12) 0.15980(7) 0.0676(6) Uani 1 1 d . . . . .
F3C F 0.65526(18) 0.14774(8) 0.22288(8) 0.0643(6) Uani 1 1 d . . . . .
F4A F 0.55733(14) -0.06918(10) 0.30948(7) 0.0571(5) Uani 1 1 d . . . . .
F4B F 0.72139(16) -0.04328(8) 0.34541(5) 0.0508(5) Uani 1 1 d . . . . .
F4C F 0.67294(15) -0.11627(7) 0.29856(6) 0.0452(4) Uani 1 1 d . . . . .
F5A F 1.2133(2) 0.10756(13) 0.05879(8) 0.0881(9) Uani 1 1 d . . . . .
F5B F 1.29049(17) 0.09439(12) 0.12320(10) 0.0802(8) Uani 1 1 d . . . . .
F5C F 1.22364(19) 0.16612(9) 0.11247(9) 0.0694(6) Uani 1 1 d . . . . .
F6A F 0.8357(2) -0.01025(13) 0.01473(7) 0.0925(9) Uani 1 1 d . . . . .
F6B F 0.72944(16) -0.03008(11) 0.06053(7) 0.0633(6) Uani 1 1 d . . . . .
F6C F 0.8305(2) -0.08528(10) 0.05371(10) 0.0908(10) Uani 1 1 d . . . . .
F7A F 1.3466(2) -0.00707(16) 0.2850(2) 0.1085(19) Uani 0.766(4) 1 d D . P B 1
F7B F 1.3417(3) -0.0631(3) 0.23138(13) 0.130(2) Uani 0.766(4) 1 d D . P B 1
F7C F 1.3163(2) -0.09798(18) 0.29186(14) 0.0867(14) Uani 0.766(4) 1 d D . P B 1
F7D F 1.3461(9) -0.0156(6) 0.2491(7) 0.1085(19) Uani 0.234(4) 1 d D . P B 2
F7E F 1.3210(10) -0.1037(9) 0.2473(5) 0.130(2) Uani 0.234(4) 1 d D . P B 2
F7F F 1.3241(8) -0.0584(6) 0.3052(5) 0.0867(14) Uani 0.234(4) 1 d D . P B 2
F8A F 0.8168(3) -0.19674(13) 0.2092(3) 0.168(3) Uani 0.830(3) 1 d D U P C 1
F8B F 0.9196(3) -0.22277(12) 0.26076(11) 0.0777(9) Uani 0.830(3) 1 d D . P C 1
F8C F 0.9534(3) -0.22787(11) 0.19793(11) 0.0818(10) Uani 0.830(3) 1 d D . P C 1
F8D F 0.8393(13) -0.1990(6) 0.2507(9) 0.168(3) Uani 0.170(3) 1 d D . P C 2
F8E F 0.9503(13) -0.2355(6) 0.2334(6) 0.0777(9) Uani 0.170(3) 1 d D . P C 2
F8F F 0.8590(18) -0.2042(6) 0.1851(6) 0.0818(10) Uani 0.170(3) 1 d D . P C 2
B301 B 0.4809(2) 0.46330(11) 0.27054(9) 0.0257(5) Uani 1 1 d . . . . .
C301 C 0.37146(19) 0.45074(10) 0.23226(8) 0.0261(5) Uani 1 1 d . . . . .
C302 C 0.2957(2) 0.48387(10) 0.23286(8) 0.0281(5) Uani 1 1 d . . . . .
H302 H 0.3079 0.5128 0.2561 0.034 Uiso 1 1 calc R U . . .
C303 C 0.2033(2) 0.47584(11) 0.20068(9) 0.0294(5) Uani 1 1 d . . . . .
C304 C 0.1820(2) 0.43432(11) 0.16601(9) 0.0308(5) Uani 1 1 d . . . . .
H304 H 0.1189 0.4287 0.1440 0.037 Uiso 1 1 calc R U . . .
C305 C 0.2558(2) 0.40122(11) 0.16456(8) 0.0300(5) Uani 1 1 d . . . . .
C306 C 0.3487(2) 0.40957(11) 0.19676(8) 0.0280(5) Uani 1 1 d . . . . .
H306 H 0.3982 0.3865 0.1945 0.034 Uiso 1 1 calc R U . . .
C307 C 0.1264(2) 0.51316(12) 0.20326(10) 0.0370(6) Uani 1 1 d . . . . .
C308 C 0.2370(2) 0.35697(13) 0.12693(9) 0.0380(6) Uani 1 1 d . . . . .
C309 C 0.55844(19) 0.52940(10) 0.26228(8) 0.0256(4) Uani 1 1 d . . . . .
C310 C 0.6289(2) 0.53810(11) 0.23096(8) 0.0280(5) Uani 1 1 d . . . . .
H310 H 0.6296 0.5051 0.2132 0.034 Uiso 1 1 calc R U . . .
C311 C 0.6978(2) 0.59330(11) 0.22505(8) 0.0304(5) Uani 1 1 d . . . . .
C312 C 0.6957(2) 0.64331(11) 0.24845(8) 0.0308(5) Uani 1 1 d . . . . .
H312 H 0.7428 0.6810 0.2445 0.037 Uiso 1 1 calc R U . . .
C313 C 0.6224(2) 0.63629(11) 0.27784(8) 0.0292(5) Uani 1 1 d . . . . .
C314 C 0.5559(2) 0.58072(11) 0.28471(8) 0.0276(5) Uani 1 1 d . . . . .
H314 H 0.5071 0.5776 0.3053 0.033 Uiso 1 1 calc R U . . .
C315 C 0.7775(2) 0.59865(13) 0.19362(10) 0.0405(6) Uani 1 1 d . . . . .
C316 C 0.6165(3) 0.68891(12) 0.30364(11) 0.0431(7) Uani 1 1 d . . . . .
C317 C 0.5466(2) 0.41242(10) 0.26898(8) 0.0264(5) Uani 1 1 d . . . . .
C318 C 0.6603(2) 0.42423(11) 0.27211(8) 0.0289(5) Uani 1 1 d . . . . .
H318 H 0.7037 0.4642 0.2753 0.035 Uiso 1 1 calc R U . . .
C319 C 0.7127(2) 0.37973(12) 0.27071(8) 0.0310(5) Uani 1 1 d . . . . .
C320 C 0.6542(2) 0.32064(12) 0.26727(9) 0.0348(5) Uani 1 1 d . . . . .
H320 H 0.6897 0.2902 0.2661 0.042 Uiso 1 1 calc R U . . .
C321 C 0.5409(2) 0.30782(12) 0.26568(9) 0.0353(6) Uani 1 1 d . . . . .
C322 C 0.4886(2) 0.35207(11) 0.26660(8) 0.0304(5) Uani 1 1 d . . . . .
H322 H 0.4112 0.3414 0.2656 0.037 Uiso 1 1 calc R U . . .
C323 C 0.8346(2) 0.39775(14) 0.27134(9) 0.0392(6) Uani 1 1 d . . . . .
C324 C 0.4750(3) 0.24411(14) 0.26305(14) 0.0520(8) Uani 1 1 d . . . . .
C325 C 0.4469(2) 0.46133(10) 0.31977(8) 0.0276(5) Uani 1 1 d . . . . .
C326 C 0.5239(2) 0.48875(11) 0.35649(8) 0.0317(5) Uani 1 1 d . . . . .
H326 H 0.5962 0.5092 0.3524 0.038 Uiso 1 1 calc R U . . .
C327 C 0.4980(3) 0.48699(12) 0.39869(9) 0.0369(6) Uani 1 1 d . . . . .
C328 C 0.3953(3) 0.45559(12) 0.40638(10) 0.0425(7) Uani 1 1 d . . . . .
H328 H 0.3779 0.4539 0.4352 0.051 Uiso 1 1 calc R U . . .
C329 C 0.3183(3) 0.42669(12) 0.37088(10) 0.0398(6) Uani 1 1 d . . . . .
C330 C 0.3435(2) 0.42987(11) 0.32842(9) 0.0326(5) Uani 1 1 d . . . . .
H330 H 0.2888 0.4100 0.3047 0.039 Uiso 1 1 calc R U . . .
C331 C 0.5831(3) 0.51871(16) 0.43624(10) 0.0522(8) Uani 1 1 d . . . . .
C332 C 0.2067(3) 0.39030(16) 0.37776(13) 0.0599(10) Uani 1 1 d . . . . .
F9A F 0.09622(17) 0.51371(11) 0.24245(7) 0.0628(6) Uani 1 1 d . . . . .
F9B F 0.03298(16) 0.49562(10) 0.17490(7) 0.0605(5) Uani 1 1 d . . . . .
F9C F 0.17187(19) 0.56981(9) 0.19623(11) 0.0840(9) Uani 1 1 d . . . . .
F10A F 0.2846(2) 0.31256(10) 0.13754(8) 0.0531(6) Uani 0.839(3) 1 d D . P D 1
F10C F 0.13404(18) 0.33056(16) 0.11260(11) 0.0804(12) Uani 0.839(3) 1 d D . P D
1
F10B F 0.2845(3) 0.38137(12) 0.09376(8) 0.0608(7) Uani 0.839(3) 1 d . . P D 1
F10E F 0.1609(11) 0.3692(6) 0.0899(4) 0.0531(6) Uani 0.161(3) 1 d D . P D 2
F10D F 0.3160(9) 0.3541(9) 0.1101(6) 0.0804(12) Uani 0.161(3) 1 d D . P D 2
F10F F 0.1864(14) 0.3070(6) 0.1343(4) 0.0608(7) Uani 0.161(3) 1 d . . P D 2
F11A F 0.8601(6) 0.6437(3) 0.2002(3) 0.109(2) Uani 0.559(3) 1 d D . P E 1
F11B F 0.7321(4) 0.5966(4) 0.15268(15) 0.0918(19) Uani 0.559(3) 1 d D . P E 1
F11C F 0.8186(4) 0.5513(2) 0.19229(19) 0.0666(10) Uani 0.559(3) 1 d D . P E 1
F11D F 0.7886(6) 0.6516(3) 0.1730(2) 0.0666(10) Uani 0.441(3) 1 d D . P E 2
F11E F 0.7478(8) 0.5609(3) 0.1629(3) 0.109(2) Uani 0.441(3) 1 d D . P E 2
F11F F 0.8727(5) 0.6025(5) 0.21381(18) 0.0918(19) Uani 0.441(3) 1 d D . P E 2
F12A F 0.6809(5) 0.73929(13) 0.29489(18) 0.099(2) Uani 0.700(3) 1 d D . P F 1
F12B F 0.6622(4) 0.68580(17) 0.34804(11) 0.0699(9) Uani 0.700(3) 1 d D . P F 1
F12C F 0.5217(3) 0.6911(2) 0.30716(19) 0.0913(19) Uani 0.700(3) 1 d D . P F 1
F12D F 0.6964(6) 0.7192(5) 0.3235(5) 0.0913(19) Uani 0.300(3) 1 d D . P F 2
F12E F 0.5329(12) 0.6799(4) 0.3234(5) 0.099(2) Uani 0.300(3) 1 d D . P F 2
F12F F 0.5785(9) 0.7281(4) 0.2724(2) 0.0699(9) Uani 0.300(3) 1 d D . P F 2
F13A F 0.86017(15) 0.42724(10) 0.23597(7) 0.0581(5) Uani 1 1 d . . . . .
F13B F 0.87762(14) 0.35206(9) 0.27164(6) 0.0476(4) Uani 1 1 d . . . . .
F13C F 0.88882(15) 0.43253(10) 0.30688(7) 0.0585(5) Uani 1 1 d . . . . .
F14A F 0.3793(4) 0.23499(15) 0.2729(4) 0.144(4) Uani 0.695(4) 1 d D . P G 1
F14B F 0.5241(5) 0.21039(17) 0.28888(19) 0.0896(14) Uani 0.695(4) 1 d D . P G 1
F14C F 0.4659(6) 0.21882(18) 0.22366(15) 0.1002(18) Uani 0.695(4) 1 d D . P G 1
F14D F 0.4272(13) 0.2309(5) 0.2997(4) 0.1002(18) Uani 0.305(4) 1 d D . P G 2
F14E F 0.5227(11) 0.2075(4) 0.2595(9) 0.144(4) Uani 0.305(4) 1 d D . P G 2
F14F F 0.3849(11) 0.2334(4) 0.2343(4) 0.0896(14) Uani 0.305(4) 1 d D . P G 2
F15A F 0.6380(4) 0.57282(19) 0.42428(10) 0.0809(15) Uani 0.749(6) 1 d D . P H 1
F15B F 0.6498(5) 0.4910(3) 0.45131(19) 0.113(2) Uani 0.749(6) 1 d D . P H 1
F15C F 0.5385(4) 0.53598(19) 0.46854(11) 0.0666(10) Uani 0.749(6) 1 d D . P H 1
F15D F 0.6848(9) 0.5428(6) 0.4276(3) 0.0666(10) Uani 0.251(6) 1 d D . P H 2
F15E F 0.6140(12) 0.4754(6) 0.4665(4) 0.0809(15) Uani 0.251(6) 1 d D . P H 2
F15F F 0.5615(15) 0.5512(9) 0.4614(6) 0.113(2) Uani 0.251(6) 1 d D . P H 2
F16A F 0.1252(2) 0.3959(2) 0.34611(14) 0.1050(14) Uani 0.883(4) 1 d D . P I 1
F16B F 0.1776(3) 0.40552(18) 0.41457(13) 0.1020(15) Uani 0.883(4) 1 d D . P I 1
F16C F 0.1973(3) 0.33420(11) 0.37831(16) 0.0933(12) Uani 0.883(4) 1 d D . P I 1
F16D F 0.149(2) 0.4157(9) 0.3849(13) 0.0933(12) Uani 0.117(4) 1 d D . P I 2
F16E F 0.2295(17) 0.3647(16) 0.4193(9) 0.1050(14) Uani 0.117(4) 1 d D . P I 2
F16F F 0.168(3) 0.3502(15) 0.3506(10) 0.1020(15) Uani 0.117(4) 1 d D . P I 2


_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_site_symmetry_2
_geom_bond_publ_flag
P1 C1 1.867(2) . ?
P1 P2 2.2641(8) . ?
P1 Br2 2.2948(6) . ?
P1 Br1 2.7518(6) . ?
P2 C28 1.870(2) . ?
P2 Br3 2.3070(6) . ?
P2 Br1 2.7385(6) . ?
C1 N2 1.352(3) . ?
C1 N1 1.357(3) . ?
N1 C2 1.378(3) . ?
N1 C4 1.452(3) . ?
C2 C3 1.344(3) . ?
C2 H2 0.9500 . ?
C3 N2 1.381(3) . ?
C3 H3 0.9500 . ?
N2 C16 1.458(3) . ?
C4 C9 1.398(3) . ?
C4 C5 1.404(3) . ?
C5 C6 1.395(4) . ?
C5 C10 1.522(4) . ?
C6 C7 1.379(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.370(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.397(4) . ?
C8 H8 0.9500 . ?
C9 C13 1.517(4) . ?
C10 C11 1.529(4) . ?
C10 C12 1.533(4) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.530(4) . ?
C13 C15 1.538(4) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.398(3) . ?
C16 C21 1.400(3) . ?
C17 C18 1.398(3) . ?
C17 C22 1.521(3) . ?
C18 C19 1.375(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.383(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.398(3) . ?
C20 H20 0.9500 . ?
C21 C25 1.517(3) . ?
C22 C23 1.531(3) . ?
C22 C24 1.534(4) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.524(3) . ?
C25 C27 1.533(3) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 N4 1.355(3) . ?
C28 N3 1.360(3) . ?
N3 C29 1.373(3) . ?
N3 C31 1.461(3) . ?
C29 C30 1.344(4) . ?
C29 H29 0.9500 . ?
C30 N4 1.380(3) . ?
C30 H30 0.9500 . ?
N4 C43 1.457(3) . ?
C31 C36 1.395(4) . ?
C31 C32 1.409(3) . ?
C32 C33 1.399(4) . ?
C32 C37 1.513(4) . ?
C33 C34 1.379(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.372(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.395(4) . ?
C35 H35 0.9500 . ?
C36 C40 1.521(4) . ?
C37 C38 1.533(5) . ?
C37 C39 1.540(4) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.532(4) . ?
C40 C42 1.532(4) . ?
C40 H40 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C48 1.396(3) . ?
C43 C44 1.407(3) . ?
C44 C45 1.386(4) . ?
C44 C49 1.520(4) . ?
C45 C46 1.378(4) . ?
C45 H45 0.9500 . ?
C46 C47 1.380(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.398(4) . ?
C47 H47 0.9500 . ?
C48 C52 1.516(3) . ?
C49 C51 1.528(5) . ?
C49 C50 1.531(5) . ?
C49 H49 1.0000 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.528(4) . ?
C52 C54 1.535(4) . ?
C52 H52 1.0000 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
P3 C55 1.872(2) . ?
P3 P4 2.2612(8) . ?
P3 Br5 2.3054(6) . ?
P3 Br4 2.7218(6) . ?
P4 C82 1.861(2) . ?
P4 Br6 2.2995(6) . ?
P4 Br4 2.7122(6) . ?
C55 N6 1.353(3) . ?
C55 N5 1.355(3) . ?
N5 C56 1.371(3) . ?
N5 C58 1.459(3) . ?
C56 C57 1.350(4) . ?
C56 H56 0.9500 . ?
C57 N6 1.379(3) . ?
C57 H57 0.9500 . ?
N6 C70 1.456(3) . ?
C58 C63 1.398(4) . ?
C58 C59 1.407(4) . ?
C59 C60 1.393(4) . ?
C59 C64 1.526(4) . ?
C60 C61 1.385(5) . ?
C60 H60 0.9500 . ?
C61 C62 1.378(5) . ?
C61 H61 0.9500 . ?
C62 C63 1.395(4) . ?
C62 H62 0.9500 . ?
C63 C67 1.513(4) . ?
C64 C66 1.526(4) . ?
C64 C65 1.531(4) . ?
C64 H64 1.0000 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C68 1.526(5) . ?
C67 C69 1.532(5) . ?
C67 H67 1.0000 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 C75 1.395(3) . ?
C70 C71 1.409(3) . ?
C71 C72 1.388(4) . ?
C71 C76 1.524(3) . ?
C72 C73 1.385(4) . ?
C72 H72 0.9500 . ?
C73 C74 1.372(4) . ?
C73 H73 0.9500 . ?
C74 C75 1.397(4) . ?
C74 H74 0.9500 . ?
C75 C79 1.518(4) . ?
C76 C77 1.524(4) . ?
C76 C78 1.537(4) . ?
C76 H76 1.0000 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 C80 1.528(4) . ?
C79 C81 1.538(4) . ?
C79 H79 1.0000 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 N8 1.352(3) . ?
C82 N7 1.358(3) . ?
N7 C83 1.378(4) . ?
N7 C85 1.464(3) . ?
C83 C84 1.337(4) . ?
C83 H83 0.9500 . ?
C84 N8 1.377(3) . ?
C84 H84 0.9500 . ?
N8 C97 1.462(3) . ?
C85 C90 1.397(4) . ?
C85 C86 1.402(4) . ?
C86 C87 1.394(5) . ?
C86 C91 1.518(5) . ?
C87 C88 1.373(6) . ?
C87 H87 0.9500 . ?
C88 C89 1.371(5) . ?
C88 H88 0.9500 . ?
C89 C90 1.393(4) . ?
C89 H89 0.9500 . ?
C90 C94 1.509(4) . ?
C91 C93 1.538(5) . ?
C91 C92 1.539(5) . ?
C91 H91 1.0000 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 C95 1.517(5) . ?
C94 C96 1.541(5) . ?
C94 H94 1.0000 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 C102 1.398(4) . ?
C97 C98 1.404(4) . ?
C98 C99 1.402(4) . ?
C98 C103 1.510(4) . ?
C99 C100 1.378(5) . ?
C99 H99 0.9500 . ?
C100 C101 1.372(5) . ?
C100 H100 0.9500 . ?
C101 C102 1.395(4) . ?
C101 H101 0.9500 . ?
C102 C106 1.517(4) . ?
C103 C104 1.534(5) . ?
C103 C105 1.536(5) . ?
C103 H103 1.0000 . ?
C104 H10A 0.9800 . ?
C104 H10B 0.9800 . ?
C104 H10C 0.9800 . ?
C105 H10D 0.9800 . ?
C105 H10E 0.9800 . ?
C105 H10F 0.9800 . ?
C106 C108 1.531(4) . ?
C106 C107 1.535(5) . ?
C106 H106 1.0000 . ?
C107 H10G 0.9800 . ?
C107 H10H 0.9800 . ?
C107 H10I 0.9800 . ?
C108 H10J 0.9800 . ?
C108 H10K 0.9800 . ?
C108 H10L 0.9800 . ?
B201 C217 1.637(3) . ?
B201 C225 1.638(3) . ?
B201 C209 1.639(3) . ?
B201 C201 1.642(3) . ?
C201 C202 1.398(3) . ?
C201 C206 1.404(3) . ?
C202 C203 1.397(3) . ?
C202 H202 0.9500 . ?
C203 C204 1.382(4) . ?
C203 C207 1.501(4) . ?
C204 C205 1.388(4) . ?
C204 H204 0.9500 . ?
C205 C206 1.395(3) . ?
C205 C208 1.492(4) . ?
C206 H206 0.9500 . ?
C207 F1C 1.331(4) . ?
C207 F1A 1.329(4) . ?
C207 F1B 1.335(4) . ?
C208 F2E 1.207(17) . ?
C208 F2F 1.346(19) . ?
C208 F2D 1.305(17) . ?
C208 F2A 1.323(3) . ?
C208 F2B 1.330(4) . ?
C208 F2C 1.326(4) . ?
C209 C214 1.396(3) . ?
C209 C210 1.400(3) . ?
C210 C211 1.397(3) . ?
C210 H210 0.9500 . ?
C211 C212 1.383(3) . ?
C211 C215 1.498(3) . ?
C212 C213 1.389(3) . ?
C212 H212 0.9500 . ?
C213 C214 1.393(3) . ?
C213 C216 1.497(3) . ?
C214 H214 0.9500 . ?
C215 F3B 1.329(3) . ?
C215 F3A 1.332(3) . ?
C215 F3C 1.332(3) . ?
C216 F4A 1.328(3) . ?
C216 F4C 1.336(3) . ?
C216 F4B 1.344(3) . ?
C217 C218 1.393(3) . ?
C217 C222 1.403(3) . ?
C218 C219 1.396(3) . ?
C218 H218 0.9500 . ?
C219 C220 1.390(4) . ?
C219 C223 1.495(4) . ?
C220 C221 1.381(4) . ?
C220 H220 0.9500 . ?
C221 C222 1.397(3) . ?
C221 C224 1.500(4) . ?
C222 H222 0.9500 . ?
C223 F5A 1.316(4) . ?
C223 F5C 1.327(4) . ?
C223 F5B 1.339(4) . ?
C224 F6C 1.306(3) . ?
C224 F6B 1.328(4) . ?
C224 F6A 1.330(3) . ?
C225 C226 1.402(3) . ?
C225 C230 1.402(3) . ?
C226 C227 1.395(3) . ?
C226 H226 0.9500 . ?
C227 C228 1.384(4) . ?
C227 C231 1.496(4) . ?
C228 C229 1.386(4) . ?
C228 H228 0.9500 . ?
C229 C230 1.386(3) . ?
C229 C232 1.495(4) . ?
C230 H230 0.9500 . ?
C231 F7D 1.216(16) . ?
C231 F7F 1.257(13) . ?
C231 F7B 1.296(5) . ?
C231 F7C 1.312(4) . ?
C231 F7A 1.331(5) . ?
C231 F7E 1.330(18) . ?
C232 F8D 1.36(2) . ?
C232 F8F 1.299(19) . ?
C232 F8A 1.273(5) . ?
C232 F8E 1.204(15) . ?
C232 F8B 1.328(5) . ?
C232 F8C 1.362(5) . ?
B301 C325 1.642(3) . ?
B301 C301 1.643(4) . ?
B301 C317 1.645(4) . ?
B301 C309 1.650(3) . ?
C301 C306 1.397(3) . ?
C301 C302 1.403(3) . ?
C302 C303 1.389(4) . ?
C302 H302 0.9500 . ?
C303 C304 1.386(4) . ?
C303 C307 1.498(4) . ?
C304 C305 1.385(4) . ?
C304 H304 0.9500 . ?
C305 C306 1.393(4) . ?
C305 C308 1.499(4) . ?
C306 H306 0.9500 . ?
C307 F9A 1.327(4) . ?
C307 F9B 1.329(3) . ?
C307 F9C 1.337(3) . ?
C308 F10F 1.222(14) . ?
C308 F10D 1.225(13) . ?
C308 F10C 1.300(3) . ?
C308 F10B 1.328(4) . ?
C308 F10A 1.365(4) . ?
C308 F10E 1.465(13) . ?
C309 C314 1.398(3) . ?
C309 C310 1.403(3) . ?
C310 C311 1.390(3) . ?
C310 H310 0.9500 . ?
C311 C312 1.384(4) . ?
C311 C315 1.498(4) . ?
C312 C313 1.385(4) . ?
C312 H312 0.9500 . ?
C313 C314 1.393(3) . ?
C313 C316 1.492(4) . ?
C314 H314 0.9500 . ?
C315 F11E 1.233(6) . ?
C315 F11F 1.259(6) . ?
C315 F11A 1.268(5) . ?
C315 F11B 1.300(5) . ?
C315 F11C 1.359(5) . ?
C315 F11D 1.387(6) . ?
C316 F12D 1.153(8) . ?
C316 F12E 1.286(12) . ?
C316 F12C 1.253(5) . ?
C316 F12A 1.305(4) . ?
C316 F12F 1.459(9) . ?
C316 F12B 1.414(5) . ?
C317 C318 1.395(3) . ?
C317 C322 1.409(3) . ?
C318 C319 1.393(4) . ?
C318 H318 0.9500 . ?
C319 C320 1.384(4) . ?
C319 C323 1.501(4) . ?
C320 C321 1.394(4) . ?
C320 H320 0.9500 . ?
C321 C322 1.386(4) . ?
C321 C324 1.503(4) . ?
C322 H322 0.9500 . ?
C323 F13B 1.334(3) . ?
C323 F13A 1.335(3) . ?
C323 F13C 1.339(3) . ?
C324 F14E 1.196(10) . ?
C324 F14A 1.272(5) . ?
C324 F14D 1.367(13) . ?
C324 F14F 1.305(11) . ?
C324 F14C 1.323(6) . ?
C324 F14B 1.336(5) . ?
C325 C330 1.399(3) . ?
C325 C326 1.403(4) . ?
C326 C327 1.392(4) . ?
C326 H326 0.9500 . ?
C327 C328 1.382(4) . ?
C327 C331 1.496(4) . ?
C328 C329 1.386(5) . ?
C328 H328 0.9500 . ?
C329 C330 1.396(4) . ?
C329 C332 1.503(4) . ?
C330 H330 0.9500 . ?
C331 F15F 1.198(16) . ?
C331 F15B 1.247(5) . ?
C331 F15D 1.343(11) . ?
C331 F15E 1.478(15) . ?
C331 F15A 1.363(5) . ?
C331 F15C 1.335(5) . ?
C332 F16D 1.11(3) . ?
C332 F16F 1.20(2) . ?
C332 F16E 1.44(2) . ?
C332 F16C 1.293(5) . ?
C332 F16B 1.325(4) . ?
C332 F16A 1.349(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 P1 P2 98.66(7) . . ?
C1 P1 Br2 96.58(7) . . ?
P2 P1 Br2 104.21(3) . . ?
C1 P1 Br1 83.85(7) . . ?
P2 P1 Br1 65.34(2) . . ?
Br2 P1 Br1 169.41(3) . . ?
C28 P2 P1 99.79(8) . . ?
C28 P2 Br3 94.01(7) . . ?
P1 P2 Br3 104.88(3) . . ?
C28 P2 Br1 88.37(7) . . ?
P1 P2 Br1 65.95(2) . . ?
Br3 P2 Br1 170.81(3) . . ?
P2 Br1 P1 48.707(17) . . ?
N2 C1 N1 106.09(18) . . ?
N2 C1 P1 135.22(16) . . ?
N1 C1 P1 118.66(16) . . ?
C1 N1 C2 109.79(18) . . ?
C1 N1 C4 126.76(18) . . ?
C2 N1 C4 123.11(18) . . ?
C3 C2 N1 107.09(19) . . ?
C3 C2 H2 126.5 . . ?
N1 C2 H2 126.5 . . ?
C2 C3 N2 107.53(19) . . ?
C2 C3 H3 126.2 . . ?
N2 C3 H3 126.2 . . ?
C1 N2 C3 109.48(18) . . ?
C1 N2 C16 129.27(18) . . ?
C3 N2 C16 120.73(18) . . ?
C9 C4 C5 123.8(2) . . ?
C9 C4 N1 118.7(2) . . ?
C5 C4 N1 117.2(2) . . ?
C6 C5 C4 116.4(3) . . ?
C6 C5 C10 120.4(2) . . ?
C4 C5 C10 123.0(2) . . ?
C7 C6 C5 121.2(3) . . ?
C7 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C8 C7 C6 120.5(3) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C7 C8 C9 121.7(3) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 H8 119.2 . . ?
C8 C9 C4 116.1(3) . . ?
C8 C9 C13 120.4(2) . . ?
C4 C9 C13 123.1(2) . . ?
C5 C10 C11 112.9(2) . . ?
C5 C10 C12 110.9(2) . . ?
C11 C10 C12 110.0(2) . . ?
C5 C10 H10 107.6 . . ?
C11 C10 H10 107.6 . . ?
C12 C10 H10 107.6 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 C14 113.7(3) . . ?
C9 C13 C15 108.8(3) . . ?
C14 C13 C15 109.5(3) . . ?
C9 C13 H13 108.2 . . ?
C14 C13 H13 108.2 . . ?
C15 C13 H13 108.2 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 124.3(2) . . ?
C17 C16 N2 117.06(19) . . ?
C21 C16 N2 118.2(2) . . ?
C16 C17 C18 116.8(2) . . ?
C16 C17 C22 122.5(2) . . ?
C18 C17 C22 120.5(2) . . ?
C19 C18 C17 120.6(2) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C18 C19 C20 121.1(2) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 H19 119.5 . . ?
C19 C20 C21 121.3(2) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 H20 119.3 . . ?
C20 C21 C16 115.8(2) . . ?
C20 C21 C25 121.8(2) . . ?
C16 C21 C25 122.2(2) . . ?
C17 C22 C23 113.6(2) . . ?
C17 C22 C24 110.4(2) . . ?
C23 C22 C24 109.4(2) . . ?
C17 C22 H22 107.7 . . ?
C23 C22 H22 107.7 . . ?
C24 C22 H22 107.7 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 C26 113.4(2) . . ?
C21 C25 C27 109.6(2) . . ?
C26 C25 C27 109.7(2) . . ?
C21 C25 H25 108.0 . . ?
C26 C25 H25 108.0 . . ?
C27 C25 H25 108.0 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N4 C28 N3 106.18(19) . . ?
N4 C28 P2 134.50(17) . . ?
N3 C28 P2 118.17(17) . . ?
C28 N3 C29 109.5(2) . . ?
C28 N3 C31 129.78(19) . . ?
C29 N3 C31 120.6(2) . . ?
C30 C29 N3 107.6(2) . . ?
C30 C29 H29 126.2 . . ?
N3 C29 H29 126.2 . . ?
C29 C30 N4 107.4(2) . . ?
C29 C30 H30 126.3 . . ?
N4 C30 H30 126.3 . . ?
C28 N4 C30 109.4(2) . . ?
C28 N4 C43 130.97(19) . . ?
C30 N4 C43 119.53(19) . . ?
C36 C31 C32 123.6(2) . . ?
C36 C31 N3 118.7(2) . . ?
C32 C31 N3 117.1(2) . . ?
C33 C32 C31 116.1(2) . . ?
C33 C32 C37 119.8(2) . . ?
C31 C32 C37 123.9(2) . . ?
C34 C33 C32 121.5(3) . . ?
C34 C33 H33 119.3 . . ?
C32 C33 H33 119.3 . . ?
C35 C34 C33 120.6(3) . . ?
C35 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
C34 C35 C36 121.2(3) . . ?
C34 C35 H35 119.4 . . ?
C36 C35 H35 119.4 . . ?
C31 C36 C35 116.9(2) . . ?
C31 C36 C40 124.1(2) . . ?
C35 C36 C40 118.8(3) . . ?
C32 C37 C38 112.4(3) . . ?
C32 C37 C39 110.1(3) . . ?
C38 C37 C39 109.5(3) . . ?
C32 C37 H37 108.2 . . ?
C38 C37 H37 108.2 . . ?
C39 C37 H37 108.2 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C36 C40 C41 112.0(2) . . ?
C36 C40 C42 109.3(2) . . ?
C41 C40 C42 110.5(3) . . ?
C36 C40 H40 108.3 . . ?
C41 C40 H40 108.3 . . ?
C42 C40 H40 108.3 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C48 C43 C44 123.5(2) . . ?
C48 C43 N4 118.3(2) . . ?
C44 C43 N4 117.6(2) . . ?
C45 C44 C43 116.8(2) . . ?
C45 C44 C49 120.7(2) . . ?
C43 C44 C49 122.3(3) . . ?
C46 C45 C44 121.1(3) . . ?
C46 C45 H45 119.5 . . ?
C44 C45 H45 119.5 . . ?
C45 C46 C47 121.0(3) . . ?
C45 C46 H46 119.5 . . ?
C47 C46 H46 119.5 . . ?
C46 C47 C48 120.7(3) . . ?
C46 C47 H47 119.7 . . ?
C48 C47 H47 119.7 . . ?
C43 C48 C47 116.8(2) . . ?
C43 C48 C52 123.4(2) . . ?
C47 C48 C52 119.7(2) . . ?
C44 C49 C51 110.3(2) . . ?
C44 C49 C50 112.3(3) . . ?
C51 C49 C50 110.2(3) . . ?
C44 C49 H49 108.0 . . ?
C51 C49 H49 108.0 . . ?
C50 C49 H49 108.0 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C48 C52 C53 111.5(2) . . ?
C48 C52 C54 110.5(2) . . ?
C53 C52 C54 110.0(2) . . ?
C48 C52 H52 108.2 . . ?
C53 C52 H52 108.2 . . ?
C54 C52 H52 108.2 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C55 P3 P4 99.99(7) . . ?
C55 P3 Br5 91.89(7) . . ?
P4 P3 Br5 104.29(3) . . ?
C55 P3 Br4 90.24(7) . . ?
P4 P3 Br4 65.19(2) . . ?
Br5 P3 Br4 169.48(3) . . ?
C82 P4 P3 99.27(8) . . ?
C82 P4 Br6 92.79(7) . . ?
P3 P4 Br6 105.25(3) . . ?
C82 P4 Br4 85.36(7) . . ?
P3 P4 Br4 65.63(2) . . ?
Br6 P4 Br4 170.16(3) . . ?
P4 Br4 P3 49.179(17) . . ?
N6 C55 N5 106.23(19) . . ?
N6 C55 P3 134.36(17) . . ?
N5 C55 P3 117.81(17) . . ?
C55 N5 C56 109.7(2) . . ?
C55 N5 C58 127.9(2) . . ?
C56 N5 C58 122.2(2) . . ?
C57 C56 N5 107.3(2) . . ?
C57 C56 H56 126.3 . . ?
N5 C56 H56 126.3 . . ?
C56 C57 N6 107.2(2) . . ?
C56 C57 H57 126.4 . . ?
N6 C57 H57 126.4 . . ?
C55 N6 C57 109.5(2) . . ?
C55 N6 C70 129.44(19) . . ?
C57 N6 C70 120.7(2) . . ?
C63 C58 C59 124.2(2) . . ?
C63 C58 N5 118.5(2) . . ?
C59 C58 N5 117.2(2) . . ?
C60 C59 C58 116.0(3) . . ?
C60 C59 C64 120.8(2) . . ?
C58 C59 C64 123.2(2) . . ?
C61 C60 C59 121.4(3) . . ?
C61 C60 H60 119.3 . . ?
C59 C60 H60 119.3 . . ?
C62 C61 C60 120.7(3) . . ?
C62 C61 H61 119.7 . . ?
C60 C61 H61 119.7 . . ?
C61 C62 C63 121.1(3) . . ?
C61 C62 H62 119.5 . . ?
C63 C62 H62 119.5 . . ?
C62 C63 C58 116.5(3) . . ?
C62 C63 C67 120.4(3) . . ?
C58 C63 C67 123.0(2) . . ?
C59 C64 C66 111.8(2) . . ?
C59 C64 C65 112.4(3) . . ?
C66 C64 C65 109.2(3) . . ?
C59 C64 H64 107.7 . . ?
C66 C64 H64 107.7 . . ?
C65 C64 H64 107.7 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C63 C67 C68 112.0(3) . . ?
C63 C67 C69 109.4(3) . . ?
C68 C67 C69 111.2(3) . . ?
C63 C67 H67 108.0 . . ?
C68 C67 H67 108.0 . . ?
C69 C67 H67 108.0 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C75 C70 C71 123.3(2) . . ?
C75 C70 N6 118.9(2) . . ?
C71 C70 N6 117.3(2) . . ?
C72 C71 C70 116.9(2) . . ?
C72 C71 C76 120.8(2) . . ?
C70 C71 C76 122.3(2) . . ?
C73 C72 C71 120.9(3) . . ?
C73 C72 H72 119.6 . . ?
C71 C72 H72 119.6 . . ?
C74 C73 C72 120.8(3) . . ?
C74 C73 H73 119.6 . . ?
C72 C73 H73 119.6 . . ?
C73 C74 C75 121.3(3) . . ?
C73 C74 H74 119.4 . . ?
C75 C74 H74 119.4 . . ?
C70 C75 C74 116.7(2) . . ?
C70 C75 C79 124.0(2) . . ?
C74 C75 C79 119.3(2) . . ?
C71 C76 C77 113.1(2) . . ?
C71 C76 C78 110.4(2) . . ?
C77 C76 C78 110.5(2) . . ?
C71 C76 H76 107.5 . . ?
C77 C76 H76 107.5 . . ?
C78 C76 H76 107.5 . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C76 C78 H78A 109.5 . . ?
C76 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C76 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C75 C79 C80 111.7(2) . . ?
C75 C79 C81 110.1(3) . . ?
C80 C79 C81 110.5(2) . . ?
C75 C79 H79 108.2 . . ?
C80 C79 H79 108.2 . . ?
C81 C79 H79 108.2 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C79 C81 H81A 109.5 . . ?
C79 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C79 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
N8 C82 N7 106.4(2) . . ?
N8 C82 P4 134.46(18) . . ?
N7 C82 P4 117.98(18) . . ?
C82 N7 C83 109.2(2) . . ?
C82 N7 C85 126.5(2) . . ?
C83 N7 C85 124.2(2) . . ?
C84 C83 N7 107.5(2) . . ?
C84 C83 H83 126.3 . . ?
N7 C83 H83 126.3 . . ?
C83 C84 N8 107.7(2) . . ?
C83 C84 H84 126.2 . . ?
N8 C84 H84 126.2 . . ?
C82 N8 C84 109.3(2) . . ?
C82 N8 C97 130.0(2) . . ?
C84 N8 C97 120.6(2) . . ?
C90 C85 C86 123.6(3) . . ?
C90 C85 N7 118.5(2) . . ?
C86 C85 N7 117.8(3) . . ?
C87 C86 C85 115.9(3) . . ?
C87 C86 C91 121.0(3) . . ?
C85 C86 C91 122.8(3) . . ?
C88 C87 C86 121.9(3) . . ?
C88 C87 H87 119.1 . . ?
C86 C87 H87 119.1 . . ?
C87 C88 C89 120.3(3) . . ?
C87 C88 H88 119.9 . . ?
C89 C88 H88 119.9 . . ?
C88 C89 C90 121.4(3) . . ?
C88 C89 H89 119.3 . . ?
C90 C89 H89 119.3 . . ?
C89 C90 C85 116.6(3) . . ?
C89 C90 C94 120.0(3) . . ?
C85 C90 C94 122.9(2) . . ?
C86 C91 C93 109.4(3) . . ?
C86 C91 C92 112.7(3) . . ?
C93 C91 C92 109.5(3) . . ?
C86 C91 H91 108.4 . . ?
C93 C91 H91 108.4 . . ?
C92 C91 H91 108.4 . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C91 C93 H93A 109.5 . . ?
C91 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C91 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C90 C94 C95 113.9(3) . . ?
C90 C94 C96 107.6(3) . . ?
C95 C94 C96 110.9(3) . . ?
C90 C94 H94 108.1 . . ?
C95 C94 H94 108.1 . . ?
C96 C94 H94 108.1 . . ?
C94 C95 H95A 109.5 . . ?
C94 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C94 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C94 C96 H96A 109.5 . . ?
C94 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C94 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C102 C97 C98 123.4(2) . . ?
C102 C97 N8 118.8(2) . . ?
C98 C97 N8 117.5(2) . . ?
C99 C98 C97 116.4(3) . . ?
C99 C98 C103 120.3(3) . . ?
C97 C98 C103 123.0(3) . . ?
C100 C99 C98 121.2(3) . . ?
C100 C99 H99 119.4 . . ?
C98 C99 H99 119.4 . . ?
C101 C100 C99 120.6(3) . . ?
C101 C100 H100 119.7 . . ?
C99 C100 H100 119.7 . . ?
C100 C101 C102 121.3(3) . . ?
C100 C101 H101 119.3 . . ?
C102 C101 H101 119.3 . . ?
C101 C102 C97 116.9(3) . . ?
C101 C102 C106 119.0(3) . . ?
C97 C102 C106 124.0(2) . . ?
C98 C103 C104 113.4(3) . . ?
C98 C103 C105 109.2(3) . . ?
C104 C103 C105 110.5(3) . . ?
C98 C103 H103 107.8 . . ?
C104 C103 H103 107.8 . . ?
C105 C103 H103 107.8 . . ?
C103 C104 H10A 109.5 . . ?
C103 C104 H10B 109.5 . . ?
H10A C104 H10B 109.5 . . ?
C103 C104 H10C 109.5 . . ?
H10A C104 H10C 109.5 . . ?
H10B C104 H10C 109.5 . . ?
C103 C105 H10D 109.5 . . ?
C103 C105 H10E 109.5 . . ?
H10D C105 H10E 109.5 . . ?
C103 C105 H10F 109.5 . . ?
H10D C105 H10F 109.5 . . ?
H10E C105 H10F 109.5 . . ?
C102 C106 C108 109.7(3) . . ?
C102 C106 C107 112.8(3) . . ?
C108 C106 C107 109.6(3) . . ?
C102 C106 H106 108.2 . . ?
C108 C106 H106 108.2 . . ?
C107 C106 H106 108.2 . . ?
C106 C107 H10G 109.5 . . ?
C106 C107 H10H 109.5 . . ?
H10G C107 H10H 109.5 . . ?
C106 C107 H10I 109.5 . . ?
H10G C107 H10I 109.5 . . ?
H10H C107 H10I 109.5 . . ?
C106 C108 H10J 109.5 . . ?
C106 C108 H10K 109.5 . . ?
H10J C108 H10K 109.5 . . ?
C106 C108 H10L 109.5 . . ?
H10J C108 H10L 109.5 . . ?
H10K C108 H10L 109.5 . . ?
C217 B201 C225 102.43(17) . . ?
C217 B201 C209 113.71(18) . . ?
C225 B201 C209 112.61(18) . . ?
C217 B201 C201 113.03(18) . . ?
C225 B201 C201 112.80(18) . . ?
C209 B201 C201 102.67(17) . . ?
C202 C201 C206 115.8(2) . . ?
C202 C201 B201 121.5(2) . . ?
C206 C201 B201 122.06(19) . . ?
C203 C202 C201 122.2(2) . . ?
C203 C202 H202 118.9 . . ?
C201 C202 H202 118.9 . . ?
C204 C203 C202 120.9(2) . . ?
C204 C203 C207 120.3(2) . . ?
C202 C203 C207 118.8(2) . . ?
C203 C204 C205 118.1(2) . . ?
C203 C204 H204 120.9 . . ?
C205 C204 H204 120.9 . . ?
C204 C205 C206 120.9(2) . . ?
C204 C205 C208 119.4(2) . . ?
C206 C205 C208 119.7(2) . . ?
C205 C206 C201 122.0(2) . . ?
C205 C206 H206 119.0 . . ?
C201 C206 H206 119.0 . . ?
F1C C207 F1A 108.0(3) . . ?
F1C C207 F1B 104.4(3) . . ?
F1A C207 F1B 104.8(3) . . ?
F1C C207 C203 113.1(3) . . ?
F1A C207 C203 113.4(3) . . ?
F1B C207 C203 112.5(3) . . ?
F2E C208 F2F 103.7(15) . . ?
F2E C208 F2D 106.5(14) . . ?
F2F C208 F2D 108.1(14) . . ?
F2A C208 F2B 106.4(3) . . ?
F2A C208 F2C 106.0(3) . . ?
F2B C208 F2C 104.7(3) . . ?
F2E C208 C205 116.0(7) . . ?
F2F C208 C205 108.2(7) . . ?
F2D C208 C205 113.7(7) . . ?
F2A C208 C205 113.4(2) . . ?
F2B C208 C205 112.0(3) . . ?
F2C C208 C205 113.7(2) . . ?
C214 C209 C210 116.0(2) . . ?
C214 C209 B201 122.32(19) . . ?
C210 C209 B201 121.08(19) . . ?
C211 C210 C209 121.8(2) . . ?
C211 C210 H210 119.1 . . ?
C209 C210 H210 119.1 . . ?
C212 C211 C210 121.2(2) . . ?
C212 C211 C215 119.7(2) . . ?
C210 C211 C215 119.0(2) . . ?
C211 C212 C213 117.9(2) . . ?
C211 C212 H212 121.0 . . ?
C213 C212 H212 121.0 . . ?
C212 C213 C214 120.7(2) . . ?
C212 C213 C216 120.9(2) . . ?
C214 C213 C216 118.4(2) . . ?
C213 C214 C209 122.4(2) . . ?
C213 C214 H214 118.8 . . ?
C209 C214 H214 118.8 . . ?
F3B C215 F3A 105.8(2) . . ?
F3B C215 F3C 106.6(3) . . ?
F3A C215 F3C 106.3(2) . . ?
F3B C215 C211 113.0(2) . . ?
F3A C215 C211 113.3(2) . . ?
F3C C215 C211 111.4(2) . . ?
F4A C216 F4C 106.9(2) . . ?
F4A C216 F4B 106.5(2) . . ?
F4C C216 F4B 105.1(2) . . ?
F4A C216 C213 113.3(2) . . ?
F4C C216 C213 112.6(2) . . ?
F4B C216 C213 111.9(2) . . ?
C218 C217 C222 116.0(2) . . ?
C218 C217 B201 121.5(2) . . ?
C222 C217 B201 121.81(19) . . ?
C217 C218 C219 122.5(2) . . ?
C217 C218 H218 118.7 . . ?
C219 C218 H218 118.7 . . ?
C220 C219 C218 120.4(2) . . ?
C220 C219 C223 121.1(2) . . ?
C218 C219 C223 118.5(2) . . ?
C221 C220 C219 118.3(2) . . ?
C221 C220 H220 120.9 . . ?
C219 C220 H220 120.9 . . ?
C220 C221 C222 121.0(2) . . ?
C220 C221 C224 119.9(2) . . ?
C222 C221 C224 119.0(2) . . ?
C221 C222 C217 121.7(2) . . ?
C221 C222 H222 119.1 . . ?
C217 C222 H222 119.1 . . ?
F5A C223 F5C 106.0(3) . . ?
F5A C223 F5B 107.5(3) . . ?
F5C C223 F5B 103.7(3) . . ?
F5A C223 C219 114.1(3) . . ?
F5C C223 C219 112.3(2) . . ?
F5B C223 C219 112.4(2) . . ?
F6C C224 F6B 105.7(3) . . ?
F6C C224 F6A 108.3(3) . . ?
F6B C224 F6A 103.3(3) . . ?
F6C C224 C221 112.9(2) . . ?
F6B C224 C221 113.2(2) . . ?
F6A C224 C221 112.8(2) . . ?
C226 C225 C230 115.9(2) . . ?
C226 C225 B201 122.1(2) . . ?
C230 C225 B201 121.6(2) . . ?
C227 C226 C225 121.9(2) . . ?
C227 C226 H226 119.1 . . ?
C225 C226 H226 119.1 . . ?
C228 C227 C226 120.8(2) . . ?
C228 C227 C231 118.8(2) . . ?
C226 C227 C231 120.3(2) . . ?
C227 C228 C229 118.2(2) . . ?
C227 C228 H228 120.9 . . ?
C229 C228 H228 120.9 . . ?
C228 C229 C230 121.0(2) . . ?
C228 C229 C232 118.5(2) . . ?
C230 C229 C232 120.6(3) . . ?
C229 C230 C225 122.1(2) . . ?
C229 C230 H230 118.9 . . ?
C225 C230 H230 118.9 . . ?
F7D C231 F7F 110.6(10) . . ?
F7B C231 F7C 105.9(4) . . ?
F7B C231 F7A 105.4(4) . . ?
F7C C231 F7A 104.3(4) . . ?
F7D C231 F7E 104.1(10) . . ?
F7F C231 F7E 105.6(9) . . ?
F7D C231 C227 111.8(6) . . ?
F7F C231 C227 114.5(5) . . ?
F7B C231 C227 112.8(3) . . ?
F7C C231 C227 113.3(3) . . ?
F7A C231 C227 114.4(3) . . ?
F7E C231 C227 109.5(6) . . ?
F8D C232 F8F 103.2(11) . . ?
F8D C232 F8E 101.2(10) . . ?
F8F C232 F8E 107.6(11) . . ?
F8A C232 F8B 108.1(4) . . ?
F8A C232 F8C 109.0(4) . . ?
F8B C232 F8C 100.0(3) . . ?
F8D C232 C229 109.2(7) . . ?
F8F C232 C229 112.5(7) . . ?
F8A C232 C229 114.9(3) . . ?
F8E C232 C229 121.2(7) . . ?
F8B C232 C229 112.6(3) . . ?
F8C C232 C229 111.1(3) . . ?
C325 B301 C301 110.93(19) . . ?
C325 B301 C317 105.14(19) . . ?
C301 B301 C317 112.30(19) . . ?
C325 B301 C309 110.99(19) . . ?
C301 B301 C309 105.84(19) . . ?
C317 B301 C309 111.76(19) . . ?
C306 C301 C302 115.5(2) . . ?
C306 C301 B301 124.2(2) . . ?
C302 C301 B301 120.2(2) . . ?
C303 C302 C301 122.4(2) . . ?
C303 C302 H302 118.8 . . ?
C301 C302 H302 118.8 . . ?
C304 C303 C302 121.0(2) . . ?
C304 C303 C307 119.5(2) . . ?
C302 C303 C307 119.4(2) . . ?
C303 C304 C305 117.7(2) . . ?
C303 C304 H304 121.1 . . ?
C305 C304 H304 121.1 . . ?
C304 C305 C306 121.1(2) . . ?
C304 C305 C308 119.2(2) . . ?
C306 C305 C308 119.6(2) . . ?
C305 C306 C301 122.2(2) . . ?
C305 C306 H306 118.9 . . ?
C301 C306 H306 118.9 . . ?
F9A C307 F9B 105.2(2) . . ?
F9A C307 F9C 105.4(3) . . ?
F9B C307 F9C 106.8(3) . . ?
F9A C307 C303 112.7(2) . . ?
F9B C307 C303 114.0(2) . . ?
F9C C307 C303 112.2(2) . . ?
F10F C308 F10D 108.6(12) . . ?
F10C C308 F10B 109.4(3) . . ?
F10C C308 F10A 105.2(3) . . ?
F10B C308 F10A 103.7(2) . . ?
F10F C308 F10E 100.3(10) . . ?
F10D C308 F10E 103.2(11) . . ?
F10F C308 C305 113.8(6) . . ?
F10D C308 C305 118.2(6) . . ?
F10C C308 C305 114.2(2) . . ?
F10B C308 C305 111.2(2) . . ?
F10A C308 C305 112.4(2) . . ?
F10E C308 C305 110.8(5) . . ?
C314 C309 C310 115.4(2) . . ?
C314 C309 B301 122.6(2) . . ?
C310 C309 B301 122.0(2) . . ?
C311 C310 C309 122.3(2) . . ?
C311 C310 H310 118.8 . . ?
C309 C310 H310 118.8 . . ?
C312 C311 C310 121.1(2) . . ?
C312 C311 C315 119.3(2) . . ?
C310 C311 C315 119.5(2) . . ?
C311 C312 C313 117.5(2) . . ?
C311 C312 H312 121.2 . . ?
C313 C312 H312 121.2 . . ?
C312 C313 C314 121.3(2) . . ?
C312 C313 C316 119.6(2) . . ?
C314 C313 C316 119.2(2) . . ?
C313 C314 C309 122.2(2) . . ?
C313 C314 H314 118.9 . . ?
C309 C314 H314 118.9 . . ?
F11E C315 F11F 113.1(6) . . ?
F11A C315 F11B 107.8(5) . . ?
F11A C315 F11C 105.9(5) . . ?
F11B C315 F11C 99.1(4) . . ?
F11E C315 F11D 103.7(6) . . ?
F11F C315 F11D 104.0(5) . . ?
F11E C315 C311 114.5(3) . . ?
F11F C315 C311 110.9(3) . . ?
F11A C315 C311 115.7(3) . . ?
F11B C315 C311 113.4(3) . . ?
F11C C315 C311 113.3(3) . . ?
F11D C315 C311 109.8(3) . . ?
F12D C316 F12E 114.2(9) . . ?
F12C C316 F12A 113.8(4) . . ?
F12D C316 F12F 103.5(8) . . ?
F12E C316 F12F 94.3(7) . . ?
F12C C316 F12B 101.4(4) . . ?
F12A C316 F12B 99.7(4) . . ?
F12D C316 C313 118.9(4) . . ?
F12E C316 C313 114.5(5) . . ?
F12C C316 C313 115.4(3) . . ?
F12A C316 C313 115.1(3) . . ?
F12F C316 C313 107.3(3) . . ?
F12B C316 C313 109.0(3) . . ?
C318 C317 C322 115.3(2) . . ?
C318 C317 B301 124.5(2) . . ?
C322 C317 B301 120.1(2) . . ?
C319 C318 C317 122.6(2) . . ?
C319 C318 H318 118.7 . . ?
C317 C318 H318 118.7 . . ?
C320 C319 C318 121.3(2) . . ?
C320 C319 C323 120.7(2) . . ?
C318 C319 C323 117.9(2) . . ?
C319 C320 C321 117.0(2) . . ?
C319 C320 H320 121.5 . . ?
C321 C320 H320 121.5 . . ?
C322 C321 C320 121.7(2) . . ?
C322 C321 C324 119.8(3) . . ?
C320 C321 C324 118.5(3) . . ?
C321 C322 C317 122.0(2) . . ?
C321 C322 H322 119.0 . . ?
C317 C322 H322 119.0 . . ?
F13B C323 F13A 106.3(2) . . ?
F13B C323 F13C 106.0(2) . . ?
F13A C323 F13C 107.6(3) . . ?
F13B C323 C319 113.4(2) . . ?
F13A C323 C319 111.2(2) . . ?
F13C C323 C319 112.0(2) . . ?
F14E C324 F14D 105.3(10) . . ?
F14E C324 F14F 111.1(11) . . ?
F14D C324 F14F 97.6(8) . . ?
F14A C324 F14C 108.5(5) . . ?
F14A C324 F14B 105.7(5) . . ?
F14C C324 F14B 101.8(4) . . ?
F14E C324 C321 117.3(5) . . ?
F14A C324 C321 115.2(3) . . ?
F14D C324 C321 110.7(5) . . ?
F14F C324 C321 112.6(4) . . ?
F14C C324 C321 111.5(3) . . ?
F14B C324 C321 113.2(3) . . ?
C330 C325 C326 115.8(2) . . ?
C330 C325 B301 123.2(2) . . ?
C326 C325 B301 120.9(2) . . ?
C327 C326 C325 122.2(2) . . ?
C327 C326 H326 118.9 . . ?
C325 C326 H326 118.9 . . ?
C328 C327 C326 120.8(3) . . ?
C328 C327 C331 119.7(3) . . ?
C326 C327 C331 119.5(3) . . ?
C327 C328 C329 118.3(2) . . ?
C327 C328 H328 120.9 . . ?
C329 C328 H328 120.9 . . ?
C328 C329 C330 120.8(3) . . ?
C328 C329 C332 120.3(3) . . ?
C330 C329 C332 118.9(3) . . ?
C329 C330 C325 122.0(3) . . ?
C329 C330 H330 119.0 . . ?
C325 C330 H330 119.0 . . ?
F15F C331 F15D 109.5(11) . . ?
F15F C331 F15E 100.8(10) . . ?
F15D C331 F15E 95.6(8) . . ?
F15B C331 F15A 110.0(4) . . ?
F15B C331 F15C 110.2(4) . . ?
F15A C331 F15C 99.0(3) . . ?
F15F C331 C327 120.2(8) . . ?
F15B C331 C327 114.5(3) . . ?
F15D C331 C327 116.9(4) . . ?
F15E C331 C327 109.7(5) . . ?
F15A C331 C327 110.0(3) . . ?
F15C C331 C327 112.1(3) . . ?
F16D C332 F16F 115(2) . . ?
F16D C332 F16E 101.8(19) . . ?
F16F C332 F16E 107(2) . . ?
F16C C332 F16B 106.8(3) . . ?
F16C C332 F16A 105.3(4) . . ?
F16B C332 F16A 103.8(4) . . ?
F16D C332 C329 115.7(11) . . ?
F16F C332 C329 112.0(10) . . ?
F16E C332 C329 103.1(9) . . ?
F16C C332 C329 113.6(3) . . ?
F16B C332 C329 113.5(3) . . ?
F16A C332 C329 113.0(3) . . ?

_refine_diff_density_max         1.473
_refine_diff_density_min         -0.876
_refine_diff_density_rms         0.072

_shelxl_version_number           2013-4


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_solvent_exptl_crystal_recrystallization_method 'THF, hexane'
####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1480950'
_audit_update_record             
;
2016-05-19 deposited with the CCDC.
2016-07-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 [P2(IPr)2Br2][BArF]2*C6H4F2
;
_contact_author_fax              '+44 1865 272690'
_chemical_name_common            .
_chemical_melting_point          .
_chemical_formula_moiety         
'C54 H72 Br2 N4 P2, 2(C32 H12 B F24), 2(C6 H4 F2)'
_chemical_formula_sum            'C130 H104 B2 Br2 F52 N4 P2'
_chemical_formula_weight         2953.55

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.8045(4)
_cell_length_b                   16.4182(5)
_cell_length_c                   17.5699(4)
_cell_angle_alpha                73.042(2)
_cell_angle_beta                 84.650(2)
_cell_angle_gamma                67.727(3)
_cell_volume                     3268.83(18)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    18206
_cell_measurement_theta_min      4.4800
_cell_measurement_theta_max      76.2340

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_F_000             1490
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    2.135
_shelx_estimated_absorpt_T_min   0.651
_shelx_estimated_absorpt_T_max   0.700
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.90756
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
(compiled Dec  9 2014,15:38:47)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4102
_diffrn_reflns_number            32251
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.414
_diffrn_reflns_theta_max         66.497
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.976
_reflns_number_total             11539
_reflns_number_gt                10588
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_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.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'WinGX (Farrugia, 2005)'
_computing_publication_material  'XCIF (Sheldrick, 2001)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1031P)²+2.7816P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     .
_atom_sites_solution_secondary   .
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11539
_refine_ls_number_parameters     921
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0570
_refine_ls_wR_factor_ref         0.1636
_refine_ls_wR_factor_gt          0.1597
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
P1 P 0.47635(5) 0.45828(4) 0.96932(3) 0.02135(14) Uani 1 1 d . . . . .
Br1 Br 0.29324(2) 0.54013(2) 0.96362(2) 0.03750(12) Uani 1 1 d . . . . .
N1 N 0.5104(2) 0.58781(15) 0.82026(12) 0.0302(5) Uani 1 1 d . . . . .
N2 N 0.58043(17) 0.44282(14) 0.82797(12) 0.0247(4) Uani 1 1 d . . . . .
C1 C 0.52037(19) 0.50401(16) 0.86811(13) 0.0216(4) Uani 1 1 d . . . . .
C2 C 0.5657(3) 0.5777(2) 0.75103(16) 0.0416(7) Uani 1 1 d . . . . .
H2 H 0.5721 0.6258 0.7073 0.050 Uiso 1 1 calc R U . . .
C3 C 0.6094(3) 0.4879(2) 0.75578(16) 0.0369(6) Uani 1 1 d . . . . .
H3 H 0.6523 0.4609 0.7164 0.044 Uiso 1 1 calc R U . . .
C4 C 0.4427(3) 0.67866(17) 0.82957(14) 0.0344(6) Uani 1 1 d . . . . .
C5 C 0.3310(3) 0.7179(2) 0.80094(17) 0.0448(7) Uani 1 1 d . . . . .
C6 C 0.2716(4) 0.8082(2) 0.8037(2) 0.0581(9) Uani 1 1 d . . . . .
H6 H 0.1957 0.8384 0.7847 0.070 Uiso 1 1 calc R U . . .
C7 C 0.3215(4) 0.8540(2) 0.8337(2) 0.0608(10) Uani 1 1 d . . . . .
H7 H 0.2788 0.9149 0.8357 0.073 Uiso 1 1 calc R U . . .
C8 C 0.4306(3) 0.8133(2) 0.8603(2) 0.0508(8) Uani 1 1 d . . . . .
H8 H 0.4625 0.8462 0.8811 0.061 Uiso 1 1 calc R U . . .
C9 C 0.4965(3) 0.72456(19) 0.85776(16) 0.0384(6) Uani 1 1 d . . . . .
C10 C 0.2770(3) 0.6693(2) 0.7657(2) 0.0521(9) Uani 1 1 d . . . . .
H10 H 0.3158 0.6020 0.7903 0.062 Uiso 1 1 calc R U . . .
C11 C 0.1513(4) 0.6940(3) 0.7842(3) 0.0694(12) Uani 1 1 d . . . . .
H11A H 0.1396 0.6946 0.8400 0.104 Uiso 1 1 calc R U . . .
H11B H 0.1259 0.6484 0.7748 0.104 Uiso 1 1 calc R U . . .
H11C H 0.1082 0.7547 0.7496 0.104 Uiso 1 1 calc R U . . .
C12 C 0.2927(5) 0.6878(3) 0.6752(2) 0.0734(13) Uani 1 1 d . . . . .
H12A H 0.2548 0.6566 0.6545 0.110 Uiso 1 1 calc R U . . .
H12B H 0.3734 0.6646 0.6638 0.110 Uiso 1 1 calc R U . . .
H12C H 0.2599 0.7538 0.6497 0.110 Uiso 1 1 calc R U . . .
C13 C 0.6207(3) 0.6836(2) 0.8799(2) 0.0445(7) Uani 1 1 d . . . . .
H13 H 0.6443 0.6153 0.8961 0.053 Uiso 1 1 calc R U . . .
C14 C 0.6471(3) 0.7116(3) 0.9496(2) 0.0554(9) Uani 1 1 d . . . . .
H14A H 0.6389 0.7761 0.9317 0.083 Uiso 1 1 calc R U . . .
H14B H 0.7247 0.6735 0.9688 0.083 Uiso 1 1 calc R U . . .
H14C H 0.5947 0.7030 0.9927 0.083 Uiso 1 1 calc R U . . .
C15 C 0.6906(4) 0.7102(3) 0.8080(3) 0.0680(11) Uani 1 1 d . . . . .
H15A H 0.6776 0.6887 0.7646 0.102 Uiso 1 1 calc R U . . .
H15B H 0.7709 0.6819 0.8232 0.102 Uiso 1 1 calc R U . . .
H15C H 0.6681 0.7770 0.7904 0.102 Uiso 1 1 calc R U . . .
C16 C 0.5965(2) 0.34591(17) 0.85175(14) 0.0256(5) Uani 1 1 d . . . . .
C17 C 0.5087(2) 0.3236(2) 0.83306(17) 0.0350(6) Uani 1 1 d . . . . .
C18 C 0.5256(3) 0.2311(2) 0.8555(2) 0.0489(8) Uani 1 1 d . . . . .
H18 H 0.4684 0.2124 0.8444 0.059 Uiso 1 1 calc R U . . .
C19 C 0.6238(3) 0.1660(2) 0.8937(2) 0.0521(8) Uani 1 1 d . . . . .
H19 H 0.6330 0.1031 0.9089 0.062 Uiso 1 1 calc R U . . .
C20 C 0.7091(3) 0.1908(2) 0.9102(2) 0.0442(7) Uani 1 1 d . . . . .
H20 H 0.7762 0.1448 0.9367 0.053 Uiso 1 1 calc R U . . .
C21 C 0.6983(2) 0.28209(18) 0.88869(15) 0.0302(5) Uani 1 1 d . . . . .
C22 C 0.4018(3) 0.3938(2) 0.7873(2) 0.0453(7) Uani 1 1 d . . . . .
H22 H 0.3971 0.4557 0.7884 0.054 Uiso 1 1 calc R U . . .
C23 C 0.2951(3) 0.3814(4) 0.8237(3) 0.0755(13) Uani 1 1 d . . . . .
H23A H 0.2293 0.4304 0.7935 0.113 Uiso 1 1 calc R U . . .
H23B H 0.2909 0.3836 0.8790 0.113 Uiso 1 1 calc R U . . .
H23C H 0.2960 0.3219 0.8221 0.113 Uiso 1 1 calc R U . . .
C24 C 0.4070(4) 0.3935(6) 0.7009(3) 0.111(3) Uani 1 1 d . . . . .
H24A H 0.4726 0.4070 0.6763 0.166 Uiso 1 1 calc R U . . .
H24B H 0.3380 0.4401 0.6727 0.166 Uiso 1 1 calc R U . . .
H24C H 0.4137 0.3331 0.6978 0.166 Uiso 1 1 calc R U . . .
C25 C 0.7957(2) 0.3083(2) 0.90201(17) 0.0355(6) Uani 1 1 d . . . . .
H25 H 0.7638 0.3740 0.9023 0.043 Uiso 1 1 calc R U . . .
C26 C 0.8572(3) 0.2515(3) 0.9816(2) 0.0576(9) Uani 1 1 d . . . . .
H26A H 0.8021 0.2519 1.0242 0.086 Uiso 1 1 calc R U . . .
H26B H 0.9096 0.2780 0.9919 0.086 Uiso 1 1 calc R U . . .
H26C H 0.8995 0.1884 0.9797 0.086 Uiso 1 1 calc R U . . .
C27 C 0.8783(3) 0.2997(3) 0.8332(2) 0.0516(8) Uani 1 1 d . . . . .
H27A H 0.9377 0.3209 0.8404 0.077 Uiso 1 1 calc R U . . .
H27B H 0.8378 0.3372 0.7827 0.077 Uiso 1 1 calc R U . . .
H27C H 0.9124 0.2355 0.8325 0.077 Uiso 1 1 calc R U . . .
B101 B 0.1728(2) 0.17398(19) 0.65188(15) 0.0249(5) Uani 1 1 d . . . . .
C101 C 0.2629(2) 0.13104(16) 0.72669(14) 0.0243(5) Uani 1 1 d . . . . .
C102 C 0.3790(2) 0.09238(17) 0.71635(14) 0.0264(5) Uani 1 1 d . . . . .
H102 H 0.4064 0.0919 0.6643 0.032 Uiso 1 1 calc R U . . .
C103 C 0.4559(2) 0.05445(17) 0.77978(15) 0.0274(5) Uani 1 1 d . . . . .
C104 C 0.4210(2) 0.05591(17) 0.85637(15) 0.0286(5) Uani 1 1 d . . . . .
H104 H 0.4733 0.0284 0.8999 0.034 Uiso 1 1 calc R U . . .
C105 C 0.3066(2) 0.09910(17) 0.86723(14) 0.0285(5) Uani 1 1 d . . . . .
C106 C 0.2296(2) 0.13528(17) 0.80399(14) 0.0268(5) Uani 1 1 d . . . . .
H106 H 0.1518 0.1639 0.8136 0.032 Uiso 1 1 calc R U . . .
C107 C 0.5783(2) 0.0100(2) 0.76300(18) 0.0385(6) Uani 1 1 d . . . . .
C108 C 0.2632(3) 0.1046(2) 0.94825(16) 0.0421(7) Uani 1 1 d . . . . .
C109 C 0.1655(2) 0.28024(18) 0.61577(14) 0.0286(5) Uani 1 1 d . . . . .
C110 C 0.2421(3) 0.3010(2) 0.55865(16) 0.0382(6) Uani 1 1 d . . . . .
H110 H 0.2946 0.2536 0.5385 0.046 Uiso 1 1 calc R U . . .
C111 C 0.2437(3) 0.3884(3) 0.53062(18) 0.0495(8) Uani 1 1 d . . . . .
C112 C 0.1687(3) 0.4593(2) 0.55788(19) 0.0508(8) Uani 1 1 d . . . . .
H112 H 0.1691 0.5195 0.5378 0.061 Uiso 1 1 calc R U . . .
C113 C 0.0927(3) 0.4407(2) 0.61530(18) 0.0419(7) Uani 1 1 d . . . . .
C114 C 0.0922(2) 0.35222(19) 0.64400(15) 0.0327(6) Uani 1 1 d . . . . .
H114 H 0.0403 0.3407 0.6840 0.039 Uiso 1 1 calc R U . . .
C115 C 0.3273(5) 0.4075(4) 0.4698(3) 0.0807(15) Uani 1 1 d . . . . .
C116 C 0.0143(4) 0.5160(2) 0.6466(3) 0.0580(9) Uani 1 1 d . . . . .
C117 C 0.2127(2) 0.11906(19) 0.58313(14) 0.0277(5) Uani 1 1 d . . . . .
C118 C 0.2889(2) 0.0291(2) 0.59527(16) 0.0313(5) Uani 1 1 d . . . . .
H118 H 0.3215 -0.0043 0.6468 0.038 Uiso 1 1 calc R U . . .
C119 C 0.3188(2) -0.0136(2) 0.53453(18) 0.0392(6) Uani 1 1 d . . . . .
C120 C 0.2695(3) 0.0317(2) 0.45943(18) 0.0428(7) Uani 1 1 d . . . . .
H120 H 0.2890 0.0026 0.4178 0.051 Uiso 1 1 calc R U . . .
C121 C 0.1906(2) 0.1208(2) 0.44636(16) 0.0392(7) Uani 1 1 d . . . . .
C122 C 0.1639(2) 0.1631(2) 0.50674(15) 0.0333(6) Uani 1 1 d . . . . .
H122 H 0.1106 0.2242 0.4961 0.040 Uiso 1 1 calc R U . . .
C123 C 0.4079(3) -0.1068(3) 0.5485(2) 0.0544(9) Uani 1 1 d . . . . .
C124 C 0.1361(3) 0.1744(3) 0.36610(18) 0.0537(9) Uani 1 1 d . . . . .
C125 C 0.0499(2) 0.16684(17) 0.68062(13) 0.0247(5) Uani 1 1 d . . . . .
C126 C 0.0424(2) 0.09198(17) 0.74118(14) 0.0263(5) Uani 1 1 d . . . . .
H126 H 0.1093 0.0476 0.7691 0.032 Uiso 1 1 calc R U . . .
C127 C -0.0595(2) 0.08020(17) 0.76202(15) 0.0281(5) Uani 1 1 d . . . . .
C128 C -0.1586(2) 0.14176(18) 0.72174(15) 0.0295(5) Uani 1 1 d . . . . .
H128 H -0.2283 0.1339 0.7360 0.035 Uiso 1 1 calc R U . . .
C129 C -0.1533(2) 0.21538(18) 0.65987(15) 0.0276(5) Uani 1 1 d . . . . .
C130 C -0.0514(2) 0.22791(17) 0.64028(14) 0.0256(5) Uani 1 1 d . . . . .
H130 H -0.0506 0.2795 0.5983 0.031 Uiso 1 1 calc R U . . .
C131 C -0.0599(2) -0.0016(2) 0.82829(18) 0.0388(6) Uani 1 1 d . . . . .
C132 C -0.2590(2) 0.28228(19) 0.61483(17) 0.0340(6) Uani 1 1 d . . . . .
F1A F 0.59432(16) -0.04599(16) 0.71704(13) 0.0572(5) Uani 1 1 d . . . . .
F1B F 0.64067(16) -0.04074(17) 0.82850(12) 0.0631(6) Uani 1 1 d . . . . .
F1C F 0.62283(18) 0.07075(17) 0.72287(16) 0.0693(6) Uani 1 1 d . . . . .
F2A F 0.3428(2) 0.0771(2) 1.00218(12) 0.0772(8) Uani 1 1 d . . . . .
F2B F 0.2025(3) 0.0530(3) 0.97615(14) 0.1041(12) Uani 1 1 d . . . . .
F2C F 0.1961(3) 0.1879(2) 0.94917(14) 0.0994(11) Uani 1 1 d . . . . .
F3A F 0.3791(6) 0.3403(4) 0.4365(4) 0.121(2) Uani 0.692(5) 1 d . . P A 5
F3B F 0.3868(5) 0.4453(5) 0.4909(3) 0.1084(18) Uani 0.692(5) 1 d . . P A 5
F3C F 0.2670(6) 0.4820(4) 0.4059(2) 0.120(2) Uani 0.692(5) 1 d . . P A 5
F3D F 0.4424(13) 0.3545(9) 0.5036(8) 0.121(2) Uani 0.308(5) 1 d . . P A 6
F3E F 0.3241(12) 0.4765(11) 0.4301(8) 0.1084(18) Uani 0.308(5) 1 d . . P A 6
F3F F 0.3328(17) 0.3699(15) 0.4120(7) 0.120(2) Uani 0.308(5) 1 d . . P A 6
F4A F -0.0627(6) 0.4937(4) 0.6966(5) 0.147(3) Uani 0.789(6) 1 d . . P B 5
F4B F -0.0444(4) 0.5907(3) 0.5907(3) 0.1007(15) Uani 0.789(6) 1 d . . P B 5
F4C F 0.0672(4) 0.5473(3) 0.6877(3) 0.0973(17) Uani 0.789(6) 1 d . . P B 5
F4D F -0.080(3) 0.5197(15) 0.645(2) 0.147(3) Uani 0.211(6) 1 d . . P B 6
F4E F -0.0004(18) 0.5927(12) 0.6051(13) 0.1007(15) Uani 0.211(6) 1 d . . P B 6
F4F F 0.0272(16) 0.5037(13) 0.7172(13) 0.0973(17) Uani 0.211(6) 1 d . . P B 6
F5A F 0.4255(4) -0.1548(2) 0.6245(2) 0.0928(13) Uani 0.852(4) 1 d . . P C 5
F5B F 0.5052(3) -0.1058(2) 0.5188(4) 0.1162(19) Uani 0.852(4) 1 d . . P C 5
F5C F 0.3828(3) -0.1602(2) 0.5143(2) 0.0927(12) Uani 0.852(4) 1 d . . P C 5
F5D F 0.497(2) -0.1129(13) 0.5864(13) 0.0928(13) Uani 0.148(4) 1 d . . P C 6
F5E F 0.4472(18) -0.1308(14) 0.487(2) 0.1162(19) Uani 0.148(4) 1 d . . P C 6
F5F F 0.384(2) -0.1668(14) 0.5924(17) 0.0927(12) Uani 0.148(4) 1 d . . P C 6
F6A F 0.1492(3) 0.1208(2) 0.31816(14) 0.0920(9) Uani 1 1 d . . . . .
F6B F 0.1765(3) 0.2378(3) 0.32921(13) 0.0953(11) Uani 1 1 d . . . . .
F6C F 0.02591(19) 0.21844(18) 0.37049(11) 0.0641(6) Uani 1 1 d . . . . .
F7A F -0.16138(17) -0.00093(15) 0.84946(14) 0.0609(6) Uani 1 1 d . . . . .
F7B F -0.0125(3) -0.0069(3) 0.89362(16) 0.1149(15) Uani 1 1 d . . . . .
F7C F -0.0053(3) -0.07879(15) 0.8115(2) 0.1144(14) Uani 1 1 d . . . . .
F8A F -0.24099(16) 0.32810(16) 0.54209(12) 0.0589(5) Uani 1 1 d . . . . .
F8B F -0.31688(17) 0.34609(14) 0.65206(14) 0.0611(6) Uani 1 1 d . . . . .
F8C F -0.32972(17) 0.24374(14) 0.60640(16) 0.0650(6) Uani 1 1 d . . . . .
C201 C 0.9207(3) 0.0851(2) 0.4938(2) 0.0494(8) Uani 1 1 d . . . . .
H101 H 0.8656 0.1447 0.4888 0.059 Uiso 0.5 1 calc R U P D 1
C202 C 0.9399(3) 0.0474(2) 0.43074(18) 0.0446(7) Uani 1 1 d . . . . .
H201 H 0.8969 0.0812 0.3828 0.054 Uiso 0.5 1 calc R U P E 1
C203 C 1.0189(3) -0.0365(2) 0.43611(19) 0.0468(7) Uani 1 1 d . . . . .
H203 H 1.0325 -0.0617 0.3922 0.056 Uiso 1 1 calc R U . . .
F101 F 0.8513(4) 0.1619(3) 0.4892(3) 0.0675(13) Uani 0.5 1 d . . P F 2
F102 F 0.8863(4) 0.0893(3) 0.3660(2) 0.0521(9) Uani 0.5 1 d . . P G 2
C301 C 0.9790(8) 0.5572(11) 1.0449(8) 0.213(9) Uani 1 1 d D . . . .
H301 H 0.9630 0.5999 1.0751 0.255 Uiso 0.5 1 calc R U P H 3
C302 C 1.0046(9) 0.4665(10) 1.0851(6) 0.197(7) Uani 1 1 d D . . . .
H302 H 1.0082 0.4439 1.1415 0.236 Uiso 1 1 calc R U . . .
C303 C 1.0247(7) 0.4113(7) 1.0345(8) 0.182(6) Uani 1 1 d D . . . .
H303 H 1.0420 0.3476 1.0575 0.219 Uiso 0.5 1 calc R U P I 3
F301 F 0.9638(8) 0.5974(9) 1.0902(7) 0.157(4) Uani 0.5 1 d . . P J 4
F303 F 1.0442(13) 0.3377(9) 1.0670(9) 0.169(5) Uani 0.5 1 d D . P K 4


_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_site_symmetry_2
_geom_bond_publ_flag
P1 C1 1.843(2) . ?
P1 Br1 2.2113(6) . ?
P1 P1 2.2400(11) 2_667 ?
N1 C1 1.352(3) . ?
N1 C2 1.370(3) . ?
N1 C4 1.463(3) . ?
N2 C1 1.351(3) . ?
N2 C3 1.366(3) . ?
N2 C16 1.459(3) . ?
C2 C3 1.344(4) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C5 1.400(5) . ?
C4 C9 1.402(4) . ?
C5 C6 1.398(5) . ?
C5 C10 1.511(5) . ?
C6 C7 1.382(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.360(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.391(4) . ?
C8 H8 0.9500 . ?
C9 C13 1.511(5) . ?
C10 C11 1.531(6) . ?
C10 C12 1.538(5) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.533(5) . ?
C13 C15 1.534(5) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C21 1.394(4) . ?
C16 C17 1.399(4) . ?
C17 C18 1.388(4) . ?
C17 C22 1.522(4) . ?
C18 C19 1.376(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.382(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.389(4) . ?
C20 H20 0.9500 . ?
C21 C25 1.521(4) . ?
C22 C23 1.513(5) . ?
C22 C24 1.515(6) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.527(4) . ?
C25 C27 1.533(4) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
B101 C101 1.638(3) . ?
B101 C109 1.642(4) . ?
B101 C125 1.644(4) . ?
B101 C117 1.645(4) . ?
C101 C102 1.395(4) . ?
C101 C106 1.399(3) . ?
C102 C103 1.391(3) . ?
C102 H102 0.9500 . ?
C103 C104 1.382(4) . ?
C103 C107 1.499(4) . ?
C104 C105 1.387(4) . ?
C104 H104 0.9500 . ?
C105 C106 1.390(4) . ?
C105 C108 1.494(4) . ?
C106 H106 0.9500 . ?
C107 F1B 1.328(3) . ?
C107 F1C 1.328(4) . ?
C107 F1A 1.340(4) . ?
C108 F2A 1.312(4) . ?
C108 F2C 1.316(4) . ?
C108 F2B 1.323(4) . ?
C109 C114 1.392(4) . ?
C109 C110 1.398(4) . ?
C110 C111 1.382(5) . ?
C110 H110 0.9500 . ?
C111 C112 1.377(6) . ?
C111 C115 1.494(5) . ?
C112 C113 1.386(5) . ?
C112 H112 0.9500 . ?
C113 C114 1.394(4) . ?
C113 C116 1.481(5) . ?
C114 H114 0.9500 . ?
C115 F3E 1.131(14) . ?
C115 F3B 1.284(7) . ?
C115 F3F 1.317(19) . ?
C115 F3A 1.321(8) . ?
C115 F3C 1.413(8) . ?
C115 F3D 1.474(17) . ?
C116 F4D 1.19(4) . ?
C116 F4E 1.21(2) . ?
C116 F4F 1.214(19) . ?
C116 F4B 1.331(5) . ?
C116 F4A 1.342(8) . ?
C116 F4C 1.346(6) . ?
C117 C118 1.394(4) . ?
C117 C122 1.401(4) . ?
C118 C119 1.390(4) . ?
C118 H118 0.9500 . ?
C119 C120 1.385(5) . ?
C119 C123 1.487(5) . ?
C120 C121 1.393(5) . ?
C120 H120 0.9500 . ?
C121 C122 1.381(4) . ?
C121 C124 1.498(4) . ?
C122 H122 0.9500 . ?
C123 F5F 1.19(3) . ?
C123 F5E 1.25(3) . ?
C123 F5B 1.310(5) . ?
C123 F5A 1.327(6) . ?
C123 F5D 1.33(3) . ?
C123 F5C 1.339(4) . ?
C124 F6B 1.313(5) . ?
C124 F6C 1.326(4) . ?
C124 F6A 1.343(5) . ?
C125 C126 1.400(4) . ?
C125 C130 1.400(4) . ?
C126 C127 1.391(4) . ?
C126 H126 0.9500 . ?
C127 C128 1.382(4) . ?
C127 C131 1.501(4) . ?
C128 C129 1.389(4) . ?
C128 H128 0.9500 . ?
C129 C130 1.394(4) . ?
C129 C132 1.493(4) . ?
C130 H130 0.9500 . ?
C131 F7C 1.300(4) . ?
C131 F7B 1.314(4) . ?
C131 F7A 1.314(4) . ?
C132 F8C 1.325(3) . ?
C132 F8A 1.330(4) . ?
C132 F8B 1.340(3) . ?
C201 F101 1.221(5) . ?
C201 C203 1.373(5) 2_756 ?
C201 C202 1.381(5) . ?
C201 H101 0.9500 . ?
C202 F102 1.252(5) . ?
C202 C203 1.348(5) . ?
C202 H201 0.9500 . ?
C203 C201 1.373(5) 2_756 ?
C203 H203 0.9500 . ?
C301 F301 1.135(11) . ?
C301 C303 1.337(11) 2_767 ?
C301 C302 1.372(11) . ?
C301 H301 0.9500 . ?
C302 C303 1.389(10) . ?
C302 H302 0.9500 . ?
C303 F303 1.116(13) . ?
C303 C301 1.337(11) 2_767 ?
C303 H303 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 P1 Br1 102.04(8) . . ?
C1 P1 P1 98.36(8) . 2_667 ?
Br1 P1 P1 95.27(3) . 2_667 ?
C1 N1 C2 108.7(2) . . ?
C1 N1 C4 129.8(2) . . ?
C2 N1 C4 121.1(2) . . ?
C1 N2 C3 109.4(2) . . ?
C1 N2 C16 125.4(2) . . ?
C3 N2 C16 124.5(2) . . ?
N2 C1 N1 106.7(2) . . ?
N2 C1 P1 117.24(17) . . ?
N1 C1 P1 136.00(18) . . ?
C3 C2 N1 108.0(2) . . ?
C3 C2 H2 126.0 . . ?
N1 C2 H2 126.0 . . ?
C2 C3 N2 107.1(2) . . ?
C2 C3 H3 126.4 . . ?
N2 C3 H3 126.4 . . ?
C5 C4 C9 124.3(3) . . ?
C5 C4 N1 117.0(3) . . ?
C9 C4 N1 118.3(3) . . ?
C6 C5 C4 115.7(3) . . ?
C6 C5 C10 120.8(3) . . ?
C4 C5 C10 123.4(3) . . ?
C7 C6 C5 121.2(4) . . ?
C7 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C8 C7 C6 121.0(3) . . ?
C8 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
C7 C8 C9 121.5(3) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 H8 119.3 . . ?
C8 C9 C4 116.2(3) . . ?
C8 C9 C13 120.9(3) . . ?
C4 C9 C13 122.8(3) . . ?
C5 C10 C11 112.7(3) . . ?
C5 C10 C12 112.0(4) . . ?
C11 C10 C12 109.4(3) . . ?
C5 C10 H10 107.5 . . ?
C11 C10 H10 107.5 . . ?
C12 C10 H10 107.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 C14 112.9(3) . . ?
C9 C13 C15 110.6(3) . . ?
C14 C13 C15 109.4(3) . . ?
C9 C13 H13 107.9 . . ?
C14 C13 H13 107.9 . . ?
C15 C13 H13 107.9 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 C17 124.5(2) . . ?
C21 C16 N2 118.6(2) . . ?
C17 C16 N2 116.8(2) . . ?
C18 C17 C16 116.1(3) . . ?
C18 C17 C22 120.1(3) . . ?
C16 C17 C22 123.7(3) . . ?
C19 C18 C17 121.2(3) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C18 C19 C20 120.8(3) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C19 C20 C21 121.0(3) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 H20 119.5 . . ?
C20 C21 C16 116.2(3) . . ?
C20 C21 C25 120.6(3) . . ?
C16 C21 C25 123.1(2) . . ?
C23 C22 C24 109.8(4) . . ?
C23 C22 C17 113.4(3) . . ?
C24 C22 C17 111.2(3) . . ?
C23 C22 H22 107.4 . . ?
C24 C22 H22 107.4 . . ?
C17 C22 H22 107.4 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 C26 112.5(3) . . ?
C21 C25 C27 110.2(2) . . ?
C26 C25 C27 110.5(3) . . ?
C21 C25 H25 107.8 . . ?
C26 C25 H25 107.8 . . ?
C27 C25 H25 107.8 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C101 B101 C109 104.29(19) . . ?
C101 B101 C125 111.53(19) . . ?
C109 B101 C125 112.8(2) . . ?
C101 B101 C117 113.1(2) . . ?
C109 B101 C117 110.64(19) . . ?
C125 B101 C117 104.64(19) . . ?
C102 C101 C106 115.6(2) . . ?
C102 C101 B101 121.8(2) . . ?
C106 C101 B101 122.5(2) . . ?
C103 C102 C101 122.2(2) . . ?
C103 C102 H102 118.9 . . ?
C101 C102 H102 118.9 . . ?
C104 C103 C102 121.3(2) . . ?
C104 C103 C107 120.7(2) . . ?
C102 C103 C107 118.0(2) . . ?
C103 C104 C105 117.4(2) . . ?
C103 C104 H104 121.3 . . ?
C105 C104 H104 121.3 . . ?
C104 C105 C106 121.1(2) . . ?
C104 C105 C108 120.3(2) . . ?
C106 C105 C108 118.6(3) . . ?
C105 C106 C101 122.2(2) . . ?
C105 C106 H106 118.9 . . ?
C101 C106 H106 118.9 . . ?
F1B C107 F1C 108.1(2) . . ?
F1B C107 F1A 106.1(3) . . ?
F1C C107 F1A 104.8(3) . . ?
F1B C107 C103 113.0(2) . . ?
F1C C107 C103 112.2(3) . . ?
F1A C107 C103 112.1(2) . . ?
F2A C108 F2C 106.9(3) . . ?
F2A C108 F2B 105.4(3) . . ?
F2C C108 F2B 105.3(3) . . ?
F2A C108 C105 114.0(3) . . ?
F2C C108 C105 112.7(3) . . ?
F2B C108 C105 111.9(3) . . ?
C114 C109 C110 116.2(3) . . ?
C114 C109 B101 123.3(2) . . ?
C110 C109 B101 120.2(2) . . ?
C111 C110 C109 122.0(3) . . ?
C111 C110 H110 119.0 . . ?
C109 C110 H110 119.0 . . ?
C112 C111 C110 121.0(3) . . ?
C112 C111 C115 118.9(3) . . ?
C110 C111 C115 120.2(4) . . ?
C111 C112 C113 118.5(3) . . ?
C111 C112 H112 120.8 . . ?
C113 C112 H112 120.8 . . ?
C112 C113 C114 120.4(3) . . ?
C112 C113 C116 118.7(3) . . ?
C114 C113 C116 120.9(3) . . ?
C109 C114 C113 121.9(3) . . ?
C109 C114 H114 119.0 . . ?
C113 C114 H114 119.0 . . ?
F3E C115 F3F 96.3(9) . . ?
F3B C115 F3A 118.3(7) . . ?
F3B C115 F3C 97.9(5) . . ?
F3A C115 F3C 103.9(5) . . ?
F3E C115 F3D 108.9(9) . . ?
F3F C115 F3D 99.3(11) . . ?
F3E C115 C111 127.5(9) . . ?
F3B C115 C111 113.2(4) . . ?
F3F C115 C111 111.4(7) . . ?
F3A C115 C111 113.5(4) . . ?
F3C C115 C111 107.7(5) . . ?
F3D C115 C111 109.4(5) . . ?
F4D C116 F4E 97.9(15) . . ?
F4D C116 F4F 100.6(18) . . ?
F4E C116 F4F 115.5(13) . . ?
F4B C116 F4A 105.5(5) . . ?
F4B C116 F4C 103.5(4) . . ?
F4A C116 F4C 104.9(5) . . ?
F4D C116 C113 110.8(12) . . ?
F4E C116 C113 115.6(12) . . ?
F4F C116 C113 113.9(7) . . ?
F4B C116 C113 114.2(4) . . ?
F4A C116 C113 114.4(3) . . ?
F4C C116 C113 113.1(4) . . ?
C118 C117 C122 116.1(2) . . ?
C118 C117 B101 125.1(2) . . ?
C122 C117 B101 118.8(2) . . ?
C119 C118 C117 122.2(3) . . ?
C119 C118 H118 118.9 . . ?
C117 C118 H118 118.9 . . ?
C120 C119 C118 120.4(3) . . ?
C120 C119 C123 119.3(3) . . ?
C118 C119 C123 120.2(3) . . ?
C119 C120 C121 118.4(3) . . ?
C119 C120 H120 120.8 . . ?
C121 C120 H120 120.8 . . ?
C122 C121 C120 120.5(3) . . ?
C122 C121 C124 118.3(3) . . ?
C120 C121 C124 121.2(3) . . ?
C121 C122 C117 122.3(3) . . ?
C121 C122 H122 118.8 . . ?
C117 C122 H122 118.8 . . ?
F5F C123 F5E 107.7(15) . . ?
F5B C123 F5A 107.7(4) . . ?
F5F C123 F5D 101.3(16) . . ?
F5E C123 F5D 104.5(16) . . ?
F5B C123 F5C 104.6(4) . . ?
F5A C123 F5C 103.6(4) . . ?
F5F C123 C119 115.5(11) . . ?
F5E C123 C119 115.4(12) . . ?
F5B C123 C119 112.9(3) . . ?
F5A C123 C119 114.4(3) . . ?
F5D C123 C119 111.0(8) . . ?
F5C C123 C119 112.7(3) . . ?
F6B C124 F6C 105.5(4) . . ?
F6B C124 F6A 107.5(3) . . ?
F6C C124 F6A 106.5(3) . . ?
F6B C124 C121 112.3(3) . . ?
F6C C124 C121 112.3(3) . . ?
F6A C124 C121 112.3(4) . . ?
C126 C125 C130 115.7(2) . . ?
C126 C125 B101 121.2(2) . . ?
C130 C125 B101 122.6(2) . . ?
C127 C126 C125 122.4(2) . . ?
C127 C126 H126 118.8 . . ?
C125 C126 H126 118.8 . . ?
C128 C127 C126 120.8(2) . . ?
C128 C127 C131 120.4(2) . . ?
C126 C127 C131 118.8(2) . . ?
C127 C128 C129 118.1(2) . . ?
C127 C128 H128 120.9 . . ?
C129 C128 H128 120.9 . . ?
C128 C129 C130 120.9(2) . . ?
C128 C129 C132 119.1(2) . . ?
C130 C129 C132 120.0(2) . . ?
C129 C130 C125 122.0(2) . . ?
C129 C130 H130 119.0 . . ?
C125 C130 H130 119.0 . . ?
F7C C131 F7B 106.3(4) . . ?
F7C C131 F7A 106.5(3) . . ?
F7B C131 F7A 104.8(3) . . ?
F7C C131 C127 113.0(3) . . ?
F7B C131 C127 111.6(3) . . ?
F7A C131 C127 114.0(2) . . ?
F8C C132 F8A 106.5(2) . . ?
F8C C132 F8B 105.7(2) . . ?
F8A C132 F8B 105.7(2) . . ?
F8C C132 C129 113.2(2) . . ?
F8A C132 C129 113.7(2) . . ?
F8B C132 C129 111.4(2) . . ?
F101 C201 C203 118.2(4) . 2_756 ?
F101 C201 C202 121.7(4) . . ?
C203 C201 C202 120.2(3) 2_756 . ?
C203 C201 H101 119.9 2_756 . ?
C202 C201 H101 119.9 . . ?
F102 C202 C203 116.9(3) . . ?
F102 C202 C201 122.1(4) . . ?
C203 C202 C201 121.0(3) . . ?
C203 C202 H201 119.5 . . ?
C201 C202 H201 119.5 . . ?
C202 C203 C201 118.8(3) . 2_756 ?
C202 C203 H203 120.6 . . ?
C201 C203 H203 120.6 2_756 . ?
F301 C301 C303 128.0(19) . 2_767 ?
F301 C301 C302 108.4(16) . . ?
C303 C301 C302 123.6(10) 2_767 . ?
C303 C301 H301 118.2 2_767 . ?
C302 C301 H301 118.2 . . ?
C301 C302 C303 112.7(10) . . ?
C301 C302 H302 123.6 . . ?
C303 C302 H302 123.6 . . ?
F303 C303 C301 123.4(19) . 2_767 ?
F303 C303 C302 112.8(18) . . ?
C301 C303 C302 123.7(10) 2_767 . ?
C301 C303 H303 118.1 2_767 . ?
C302 C303 H303 118.1 . . ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 N2 C1 N1 0.9(3) . . . . ?
C16 N2 C1 N1 -170.0(2) . . . . ?
C3 N2 C1 P1 -177.77(19) . . . . ?
C16 N2 C1 P1 11.4(3) . . . . ?
C2 N1 C1 N2 -0.7(3) . . . . ?
C4 N1 C1 N2 171.6(3) . . . . ?
C2 N1 C1 P1 177.5(2) . . . . ?
C4 N1 C1 P1 -10.1(4) . . . . ?
Br1 P1 C1 N2 -128.39(17) . . . . ?
P1 P1 C1 N2 134.36(17) 2_667 . . . ?
Br1 P1 C1 N1 53.5(3) . . . . ?
P1 P1 C1 N1 -43.8(3) 2_667 . . . ?
C1 N1 C2 C3 0.3(4) . . . . ?
C4 N1 C2 C3 -172.8(3) . . . . ?
N1 C2 C3 N2 0.2(4) . . . . ?
C1 N2 C3 C2 -0.7(3) . . . . ?
C16 N2 C3 C2 170.2(3) . . . . ?
C1 N1 C4 C5 -86.6(3) . . . . ?
C2 N1 C4 C5 84.9(4) . . . . ?
C1 N1 C4 C9 100.6(3) . . . . ?
C2 N1 C4 C9 -87.9(3) . . . . ?
C9 C4 C5 C6 -1.8(4) . . . . ?
N1 C4 C5 C6 -174.1(3) . . . . ?
C9 C4 C5 C10 175.8(3) . . . . ?
N1 C4 C5 C10 3.4(4) . . . . ?
C4 C5 C6 C7 -0.5(5) . . . . ?
C10 C5 C6 C7 -178.1(4) . . . . ?
C5 C6 C7 C8 1.0(6) . . . . ?
C6 C7 C8 C9 0.6(6) . . . . ?
C7 C8 C9 C4 -2.7(5) . . . . ?
C7 C8 C9 C13 173.9(3) . . . . ?
C5 C4 C9 C8 3.3(4) . . . . ?
N1 C4 C9 C8 175.6(2) . . . . ?
C5 C4 C9 C13 -173.2(3) . . . . ?
N1 C4 C9 C13 -0.9(4) . . . . ?
C6 C5 C10 C11 -36.8(5) . . . . ?
C4 C5 C10 C11 145.8(3) . . . . ?
C6 C5 C10 C12 87.1(4) . . . . ?
C4 C5 C10 C12 -90.3(4) . . . . ?
C8 C9 C13 C14 37.5(4) . . . . ?
C4 C9 C13 C14 -146.1(3) . . . . ?
C8 C9 C13 C15 -85.4(4) . . . . ?
C4 C9 C13 C15 91.0(3) . . . . ?
C1 N2 C16 C21 -101.1(3) . . . . ?
C3 N2 C16 C21 89.4(3) . . . . ?
C1 N2 C16 C17 81.0(3) . . . . ?
C3 N2 C16 C17 -88.5(3) . . . . ?
C21 C16 C17 C18 1.8(4) . . . . ?
N2 C16 C17 C18 179.5(2) . . . . ?
C21 C16 C17 C22 -175.4(3) . . . . ?
N2 C16 C17 C22 2.4(4) . . . . ?
C16 C17 C18 C19 -0.2(5) . . . . ?
C22 C17 C18 C19 177.0(3) . . . . ?
C17 C18 C19 C20 -0.6(6) . . . . ?
C18 C19 C20 C21 -0.1(5) . . . . ?
C19 C20 C21 C16 1.4(4) . . . . ?
C19 C20 C21 C25 -175.8(3) . . . . ?
C17 C16 C21 C20 -2.4(4) . . . . ?
N2 C16 C21 C20 179.9(2) . . . . ?
C17 C16 C21 C25 174.8(2) . . . . ?
N2 C16 C21 C25 -2.9(4) . . . . ?
C18 C17 C22 C23 48.2(4) . . . . ?
C16 C17 C22 C23 -134.8(3) . . . . ?
C18 C17 C22 C24 -76.0(5) . . . . ?
C16 C17 C22 C24 101.0(5) . . . . ?
C20 C21 C25 C26 -40.5(4) . . . . ?
C16 C21 C25 C26 142.4(3) . . . . ?
C20 C21 C25 C27 83.3(3) . . . . ?
C16 C21 C25 C27 -93.8(3) . . . . ?
C109 B101 C101 C102 -86.6(3) . . . . ?
C125 B101 C101 C102 151.3(2) . . . . ?
C117 B101 C101 C102 33.7(3) . . . . ?
C109 B101 C101 C106 89.7(3) . . . . ?
C125 B101 C101 C106 -32.4(3) . . . . ?
C117 B101 C101 C106 -150.1(2) . . . . ?
C106 C101 C102 C103 4.5(4) . . . . ?
B101 C101 C102 C103 -178.9(2) . . . . ?
C101 C102 C103 C104 -2.1(4) . . . . ?
C101 C102 C103 C107 176.7(2) . . . . ?
C102 C103 C104 C105 -1.9(4) . . . . ?
C107 C103 C104 C105 179.4(2) . . . . ?
C103 C104 C105 C106 3.2(4) . . . . ?
C103 C104 C105 C108 -179.0(2) . . . . ?
C104 C105 C106 C101 -0.6(4) . . . . ?
C108 C105 C106 C101 -178.5(2) . . . . ?
C102 C101 C106 C105 -3.2(4) . . . . ?
B101 C101 C106 C105 -179.7(2) . . . . ?
C104 C103 C107 F1B 12.5(4) . . . . ?
C102 C103 C107 F1B -166.3(2) . . . . ?
C104 C103 C107 F1C -110.1(3) . . . . ?
C102 C103 C107 F1C 71.1(3) . . . . ?
C104 C103 C107 F1A 132.3(3) . . . . ?
C102 C103 C107 F1A -46.5(3) . . . . ?
C104 C105 C108 F2A 8.7(4) . . . . ?
C106 C105 C108 F2A -173.5(3) . . . . ?
C104 C105 C108 F2C 130.7(3) . . . . ?
C106 C105 C108 F2C -51.4(4) . . . . ?
C104 C105 C108 F2B -110.8(3) . . . . ?
C106 C105 C108 F2B 67.1(4) . . . . ?
C101 B101 C109 C114 -86.8(3) . . . . ?
C125 B101 C109 C114 34.4(3) . . . . ?
C117 B101 C109 C114 151.2(2) . . . . ?
C101 B101 C109 C110 87.2(3) . . . . ?
C125 B101 C109 C110 -151.6(2) . . . . ?
C117 B101 C109 C110 -34.7(3) . . . . ?
C114 C109 C110 C111 -1.2(4) . . . . ?
B101 C109 C110 C111 -175.6(3) . . . . ?
C109 C110 C111 C112 -0.3(5) . . . . ?
C109 C110 C111 C115 179.8(4) . . . . ?
C110 C111 C112 C113 1.2(5) . . . . ?
C115 C111 C112 C113 -178.9(4) . . . . ?
C111 C112 C113 C114 -0.5(4) . . . . ?
C111 C112 C113 C116 178.1(3) . . . . ?
C110 C109 C114 C113 1.8(4) . . . . ?
B101 C109 C114 C113 176.1(2) . . . . ?
C112 C113 C114 C109 -1.1(4) . . . . ?
C116 C113 C114 C109 -179.7(3) . . . . ?
C112 C111 C115 F3E -17.7(12) . . . . ?
C110 C111 C115 F3E 162.3(11) . . . . ?
C112 C111 C115 F3B 54.3(7) . . . . ?
C110 C111 C115 F3B -125.7(5) . . . . ?
C112 C111 C115 F3F -134.3(11) . . . . ?
C110 C111 C115 F3F 45.6(12) . . . . ?
C112 C111 C115 F3A -167.2(6) . . . . ?
C110 C111 C115 F3A 12.7(8) . . . . ?
C112 C111 C115 F3C -52.8(5) . . . . ?
C110 C111 C115 F3C 127.1(4) . . . . ?
C112 C111 C115 F3D 116.9(7) . . . . ?
C110 C111 C115 F3D -63.2(8) . . . . ?
C112 C113 C116 F4D 130.4(17) . . . . ?
C114 C113 C116 F4D -51.0(18) . . . . ?
C112 C113 C116 F4E 20.2(11) . . . . ?
C114 C113 C116 F4E -161.2(10) . . . . ?
C112 C113 C116 F4F -117.1(14) . . . . ?
C114 C113 C116 F4F 61.6(14) . . . . ?
C112 C113 C116 F4B 52.6(5) . . . . ?
C114 C113 C116 F4B -128.8(4) . . . . ?
C112 C113 C116 F4A 174.3(6) . . . . ?
C114 C113 C116 F4A -7.0(7) . . . . ?
C112 C113 C116 F4C -65.5(5) . . . . ?
C114 C113 C116 F4C 113.1(4) . . . . ?
C101 B101 C117 C118 22.3(3) . . . . ?
C109 B101 C117 C118 138.9(2) . . . . ?
C125 B101 C117 C118 -99.3(3) . . . . ?
C101 B101 C117 C122 -160.7(2) . . . . ?
C109 B101 C117 C122 -44.1(3) . . . . ?
C125 B101 C117 C122 77.7(3) . . . . ?
C122 C117 C118 C119 2.7(4) . . . . ?
B101 C117 C118 C119 179.7(2) . . . . ?
C117 C118 C119 C120 -2.6(4) . . . . ?
C117 C118 C119 C123 174.6(3) . . . . ?
C118 C119 C120 C121 0.6(4) . . . . ?
C123 C119 C120 C121 -176.6(3) . . . . ?
C119 C120 C121 C122 1.0(4) . . . . ?
C119 C120 C121 C124 178.5(3) . . . . ?
C120 C121 C122 C117 -0.9(4) . . . . ?
C124 C121 C122 C117 -178.5(3) . . . . ?
C118 C117 C122 C121 -0.9(4) . . . . ?
B101 C117 C122 C121 -178.2(2) . . . . ?
C120 C119 C123 F5F -113.7(13) . . . . ?
C118 C119 C123 F5F 69.0(13) . . . . ?
C120 C119 C123 F5E 13.1(14) . . . . ?
C118 C119 C123 F5E -164.2(14) . . . . ?
C120 C119 C123 F5B 75.5(5) . . . . ?
C118 C119 C123 F5B -101.8(5) . . . . ?
C120 C119 C123 F5A -160.8(4) . . . . ?
C118 C119 C123 F5A 22.0(5) . . . . ?
C120 C119 C123 F5D 131.8(13) . . . . ?
C118 C119 C123 F5D -45.5(14) . . . . ?
C120 C119 C123 F5C -42.8(5) . . . . ?
C118 C119 C123 F5C 140.0(4) . . . . ?
C122 C121 C124 F6B 72.3(4) . . . . ?
C120 C121 C124 F6B -105.3(4) . . . . ?
C122 C121 C124 F6C -46.5(4) . . . . ?
C120 C121 C124 F6C 136.0(3) . . . . ?
C122 C121 C124 F6A -166.5(3) . . . . ?
C120 C121 C124 F6A 16.0(4) . . . . ?
C101 B101 C125 C126 -35.2(3) . . . . ?
C109 B101 C125 C126 -152.2(2) . . . . ?
C117 B101 C125 C126 87.5(3) . . . . ?
C101 B101 C125 C130 153.0(2) . . . . ?
C109 B101 C125 C130 36.0(3) . . . . ?
C117 B101 C125 C130 -84.3(3) . . . . ?
C130 C125 C126 C127 -2.0(4) . . . . ?
B101 C125 C126 C127 -174.3(2) . . . . ?
C125 C126 C127 C128 1.7(4) . . . . ?
C125 C126 C127 C131 -179.4(2) . . . . ?
C126 C127 C128 C129 0.2(4) . . . . ?
C131 C127 C128 C129 -178.8(2) . . . . ?
C127 C128 C129 C130 -1.5(4) . . . . ?
C127 C128 C129 C132 179.3(2) . . . . ?
C128 C129 C130 C125 1.1(4) . . . . ?
C132 C129 C130 C125 -179.8(2) . . . . ?
C126 C125 C130 C129 0.7(3) . . . . ?
B101 C125 C130 C129 172.9(2) . . . . ?
C128 C127 C131 F7C 113.3(3) . . . . ?
C126 C127 C131 F7C -65.7(4) . . . . ?
C128 C127 C131 F7B -127.1(3) . . . . ?
C126 C127 C131 F7B 54.0(4) . . . . ?
C128 C127 C131 F7A -8.5(4) . . . . ?
C126 C127 C131 F7A 172.5(3) . . . . ?
C128 C129 C132 F8C -35.1(4) . . . . ?
C130 C129 C132 F8C 145.7(3) . . . . ?
C128 C129 C132 F8A -156.8(2) . . . . ?
C130 C129 C132 F8A 24.1(3) . . . . ?
C128 C129 C132 F8B 83.9(3) . . . . ?
C130 C129 C132 F8B -95.3(3) . . . . ?
F101 C201 C202 F102 -1.0(7) . . . . ?
C203 C201 C202 F102 179.7(4) 2_756 . . . ?
F101 C201 C202 C203 178.3(5) . . . . ?
C203 C201 C202 C203 -1.0(6) 2_756 . . . ?
F102 C202 C203 C201 -179.7(4) . . . 2_756 ?
C201 C202 C203 C201 1.0(6) . . . 2_756 ?
F301 C301 C302 C303 180.0(8) . . . . ?
C303 C301 C302 C303 -0.8(18) 2_767 . . . ?
C301 C302 C303 F303 -179.1(13) . . . . ?
C301 C302 C303 C301 0.8(18) . . . 2_767 ?

_refine_diff_density_max         0.890
_refine_diff_density_min         -0.574
_refine_diff_density_rms         0.080

_shelxl_version_number           2013-4


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_solvent_exptl_crystal_recrystallization_method '1,2-difluorobenzene, hexane'
####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1480951'
_audit_update_record             
;
2016-05-19 deposited with the CCDC.
2016-07-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 [P2(IPr)2Br2][BArF]2*1.5CH2Cl2
;
_contact_author_fax              '+44 1865 272690'
_chemical_name_common            .
_chemical_melting_point          .
_chemical_formula_moiety         
'C54 H72 Br2 N4 P2, 2(C32 H12 B F24), 1.5(C H2 Cl2)'
_chemical_formula_sum            'C119.50 H99 B2 Br2 Cl3 F48 N4 P2'
_chemical_formula_weight         2852.75

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.92650(10)
_cell_length_b                   19.5862(2)
_cell_length_c                   25.8965(3)
_cell_angle_alpha                91.4620(10)
_cell_angle_beta                 100.9220(10)
_cell_angle_gamma                103.3410(10)
_cell_volume                     6247.54(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    66395
_cell_measurement_theta_min      3.6150
_cell_measurement_theta_max      76.1030

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_F_000             2874
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    2.739
_shelx_estimated_absorpt_T_min   0.536
_shelx_estimated_absorpt_T_max   0.668
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.76348
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4102
_diffrn_reflns_number            107268
_diffrn_reflns_av_unetI/netI     0.0180
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         3.005
_diffrn_reflns_theta_max         76.259
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             25881
_reflns_number_gt                23867
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_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.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'WinGX (Farrugia, 2005)'
_computing_publication_material  'XCIF (Sheldrick, 2001)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0777P)²+12.7945P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     .
_atom_sites_solution_secondary   .
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         25881
_refine_ls_number_parameters     1676
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0595
_refine_ls_wR_factor_ref         0.1594
_refine_ls_wR_factor_gt          0.1558
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000

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
P1 P 0.56009(5) 0.02980(3) 0.97795(2) 0.01861(13) Uani 1 1 d . . . . .
P2 P 0.50253(5) 0.49380(3) 0.45718(2) 0.01964(13) Uani 1 1 d . . . . .
Br1 Br 0.70318(2) 0.01476(2) 1.03444(2) 0.02716(8) Uani 1 1 d . . . . .
Br2 Br 0.67614(2) 0.54913(2) 0.46692(2) 0.03058(8) Uani 1 1 d . . . . .
C1 C 0.54468(19) -0.03903(13) 0.92491(9) 0.0173(4) Uani 1 1 d . . . . .
N1 N 0.54336(16) -0.01679(11) 0.87581(8) 0.0184(4) Uani 1 1 d . . . . .
C2 C 0.5231(2) -0.13107(14) 0.86852(10) 0.0232(5) Uani 1 1 d . . . . .
H2 H 0.5134 -0.1780 0.8546 0.028 Uiso 1 1 calc R U . . .
C3 C 0.5296(2) -0.07315(14) 0.84069(10) 0.0229(5) Uani 1 1 d . . . . .
H3 H 0.5255 -0.0719 0.8037 0.028 Uiso 1 1 calc R U . . .
N2 N 0.53305(17) -0.10968(11) 0.92053(8) 0.0191(4) Uani 1 1 d . . . . .
C4 C 0.5683(2) 0.05696(13) 0.86399(10) 0.0211(5) Uani 1 1 d . . . . .
C5 C 0.6784(2) 0.09165(14) 0.87156(10) 0.0236(5) Uani 1 1 d . . . . .
C6 C 0.7006(2) 0.16287(16) 0.86254(13) 0.0329(6) Uani 1 1 d . . . . .
H6 H 0.7739 0.1890 0.8674 0.039 Uiso 1 1 calc R U . . .
C7 C 0.6179(3) 0.19612(17) 0.84671(15) 0.0389(7) Uani 1 1 d . . . . .
H7 H 0.6351 0.2450 0.8418 0.047 Uiso 1 1 calc R U . . .
C8 C 0.5103(3) 0.15929(17) 0.83791(14) 0.0352(7) Uani 1 1 d . . . . .
H8 H 0.4547 0.1830 0.8260 0.042 Uiso 1 1 calc R U . . .
C9 C 0.4823(2) 0.08792(15) 0.84621(11) 0.0253(5) Uani 1 1 d . . . . .
C10 C 0.7688(2) 0.05353(15) 0.88488(11) 0.0265(5) Uani 1 1 d . . . . .
H10 H 0.7400 0.0101 0.9022 0.032 Uiso 1 1 calc R U . . .
C11 C 0.8697(3) 0.0963(2) 0.92255(14) 0.0425(8) Uani 1 1 d . . . . .
H11A H 0.9041 0.1367 0.9051 0.064 Uiso 1 1 calc R U . . .
H11B H 0.9208 0.0666 0.9326 0.064 Uiso 1 1 calc R U . . .
H11C H 0.8489 0.1130 0.9542 0.064 Uiso 1 1 calc R U . . .
C12 C 0.7994(3) 0.0304(2) 0.83409(14) 0.0449(8) Uani 1 1 d . . . . .
H12A H 0.7361 -0.0017 0.8119 0.067 Uiso 1 1 calc R U . . .
H12B H 0.8584 0.0064 0.8428 0.067 Uiso 1 1 calc R U . . .
H12C H 0.8232 0.0718 0.8150 0.067 Uiso 1 1 calc R U . . .
C13 C 0.3646(2) 0.04623(16) 0.83438(11) 0.0274(6) Uani 1 1 d . . . . .
H13 H 0.3594 0.0033 0.8547 0.033 Uiso 1 1 calc R U . . .
C14 C 0.2891(3) 0.08819(18) 0.85116(14) 0.0365(7) Uani 1 1 d . . . . .
H14A H 0.3177 0.1075 0.8877 0.055 Uiso 1 1 calc R U . . .
H14B H 0.2167 0.0572 0.8484 0.055 Uiso 1 1 calc R U . . .
H14C H 0.2846 0.1268 0.8281 0.055 Uiso 1 1 calc R U . . .
C15 C 0.3299(3) 0.0223(2) 0.77547(13) 0.0441(8) Uani 1 1 d . . . . .
H15A H 0.3344 0.0637 0.7547 0.066 Uiso 1 1 calc R U . . .
H15B H 0.2550 -0.0063 0.7682 0.066 Uiso 1 1 calc R U . . .
H15C H 0.3781 -0.0057 0.7659 0.066 Uiso 1 1 calc R U . . .
C16 C 0.5424(2) -0.15730(13) 0.96276(10) 0.0216(5) Uani 1 1 d . . . . .
C17 C 0.6472(2) -0.16418(14) 0.98490(10) 0.0247(5) Uani 1 1 d . . . . .
C18 C 0.6542(3) -0.21103(16) 1.02430(12) 0.0339(6) Uani 1 1 d . . . . .
H18 H 0.7234 -0.2168 1.0410 0.041 Uiso 1 1 calc R U . . .
C19 C 0.5625(3) -0.24909(17) 1.03953(13) 0.0394(7) Uani 1 1 d . . . . .
H19 H 0.5696 -0.2801 1.0669 0.047 Uiso 1 1 calc R U . . .
C20 C 0.4605(3) -0.24273(16) 1.01554(13) 0.0343(6) Uani 1 1 d . . . . .
H20 H 0.3984 -0.2699 1.0264 0.041 Uiso 1 1 calc R U . . .
C21 C 0.4473(2) -0.19700(14) 0.97564(11) 0.0255(5) Uani 1 1 d . . . . .
C22 C 0.7477(2) -0.12751(15) 0.96515(11) 0.0272(6) Uani 1 1 d . . . . .
H22 H 0.7340 -0.0833 0.9499 0.033 Uiso 1 1 calc R U . . .
C23 C 0.8502(2) -0.10729(17) 1.00851(13) 0.0355(7) Uani 1 1 d . . . . .
H23A H 0.8337 -0.0856 1.0395 0.053 Uiso 1 1 calc R U . . .
H23B H 0.9068 -0.0738 0.9956 0.053 Uiso 1 1 calc R U . . .
H23C H 0.8756 -0.1495 1.0182 0.053 Uiso 1 1 calc R U . . .
C24 C 0.7681(3) -0.1733(2) 0.92127(14) 0.0434(8) Uani 1 1 d . . . . .
H24A H 0.7827 -0.2169 0.9353 0.065 Uiso 1 1 calc R U . . .
H24B H 0.8308 -0.1478 0.9077 0.065 Uiso 1 1 calc R U . . .
H24C H 0.7040 -0.1847 0.8926 0.065 Uiso 1 1 calc R U . . .
C25 C 0.3343(2) -0.19520(15) 0.94631(12) 0.0287(6) Uani 1 1 d . . . . .
H25 H 0.3392 -0.1490 0.9302 0.034 Uiso 1 1 calc R U . . .
C26 C 0.2518(3) -0.20235(17) 0.98224(14) 0.0375(7) Uani 1 1 d . . . . .
H26A H 0.2319 -0.2513 0.9913 0.056 Uiso 1 1 calc R U . . .
H26B H 0.1869 -0.1887 0.9639 0.056 Uiso 1 1 calc R U . . .
H26C H 0.2838 -0.1716 1.0145 0.056 Uiso 1 1 calc R U . . .
C27 C 0.2936(3) -0.25402(18) 0.90161(15) 0.0418(8) Uani 1 1 d . . . . .
H27A H 0.3435 -0.2476 0.8770 0.063 Uiso 1 1 calc R U . . .
H27B H 0.2211 -0.2522 0.8828 0.063 Uiso 1 1 calc R U . . .
H27C H 0.2903 -0.2998 0.9165 0.063 Uiso 1 1 calc R U . . .
C28 C 0.5078(2) 0.40061(13) 0.45402(10) 0.0189(5) Uani 1 1 d . . . . .
N3 N 0.43910(18) 0.35790(11) 0.41373(9) 0.0222(4) Uani 1 1 d . . . . .
C29 C 0.4504(2) 0.29037(14) 0.41871(12) 0.0290(6) Uani 1 1 d . . . . .
H29 H 0.4110 0.2502 0.3960 0.035 Uiso 1 1 calc R U . . .
C30 C 0.5282(2) 0.29162(14) 0.46195(11) 0.0274(6) Uani 1 1 d . . . . .
H30 H 0.5534 0.2524 0.4752 0.033 Uiso 1 1 calc R U . . .
N4 N 0.56413(17) 0.35982(11) 0.48333(8) 0.0201(4) Uani 1 1 d . . . . .
C31 C 0.3747(2) 0.38200(14) 0.36848(11) 0.0262(5) Uani 1 1 d . . . . .
C32 C 0.4304(3) 0.41396(15) 0.33031(11) 0.0304(6) Uani 1 1 d . . . . .
C33 C 0.3682(3) 0.43937(18) 0.28859(12) 0.0413(8) Uani 1 1 d . . . . .
H33 H 0.4018 0.4619 0.2619 0.050 Uiso 1 1 calc R U . . .
C34 C 0.2581(3) 0.4322(2) 0.28559(14) 0.0486(9) Uani 1 1 d . . . . .
H34 H 0.2177 0.4513 0.2574 0.058 Uiso 1 1 calc R U . . .
C35 C 0.2061(3) 0.3980(2) 0.32272(14) 0.0430(8) Uani 1 1 d . . . . .
H35 H 0.1300 0.3924 0.3190 0.052 Uiso 1 1 calc R U . . .
C36 C 0.2630(2) 0.37141(16) 0.36587(12) 0.0317(6) Uani 1 1 d . . . . .
C37 C 0.5506(3) 0.41858(17) 0.33278(11) 0.0330(6) Uani 1 1 d . . . . .
H37 H 0.5875 0.4270 0.3708 0.040 Uiso 1 1 calc R U . . .
C38 C 0.6064(3) 0.47831(19) 0.30367(16) 0.0484(9) Uani 1 1 d . . . . .
H38A H 0.6853 0.4850 0.3139 0.073 Uiso 1 1 calc R U . . .
H38B H 0.5864 0.5217 0.3128 0.073 Uiso 1 1 calc R U . . .
H38C H 0.5835 0.4666 0.2656 0.073 Uiso 1 1 calc R U . . .
C39 C 0.5688(3) 0.3498(2) 0.31234(18) 0.0512(9) Uani 1 1 d . . . . .
H39A H 0.5339 0.3401 0.2750 0.077 Uiso 1 1 calc R U . . .
H39B H 0.5374 0.3115 0.3325 0.077 Uiso 1 1 calc R U . . .
H39C H 0.6469 0.3536 0.3163 0.077 Uiso 1 1 calc R U . . .
C40 C 0.2042(3) 0.33049(18) 0.40478(14) 0.0376(7) Uani 1 1 d . . . . .
H40 H 0.2588 0.3295 0.4376 0.045 Uiso 1 1 calc R U . . .
C41 C 0.1167(3) 0.3634(2) 0.41983(17) 0.0515(9) Uani 1 1 d . . . . .
H41A H 0.1480 0.4132 0.4313 0.077 Uiso 1 1 calc R U . . .
H41B H 0.0886 0.3388 0.4486 0.077 Uiso 1 1 calc R U . . .
H41C H 0.0574 0.3592 0.3892 0.077 Uiso 1 1 calc R U . . .
C42 C 0.1536(3) 0.2539(2) 0.38183(19) 0.0559(10) Uani 1 1 d . . . . .
H42A H 0.0996 0.2536 0.3496 0.084 Uiso 1 1 calc R U . . .
H42B H 0.1184 0.2269 0.4078 0.084 Uiso 1 1 calc R U . . .
H42C H 0.2106 0.2326 0.3736 0.084 Uiso 1 1 calc R U . . .
C43 C 0.6567(2) 0.38333(13) 0.52709(10) 0.0207(5) Uani 1 1 d . . . . .
C44 C 0.7600(2) 0.40260(14) 0.51475(11) 0.0249(5) Uani 1 1 d . . . . .
C45 C 0.8465(2) 0.42672(16) 0.55690(13) 0.0322(6) Uani 1 1 d . . . . .
H45 H 0.9181 0.4407 0.5505 0.039 Uiso 1 1 calc R U . . .
C46 C 0.8299(3) 0.43073(17) 0.60798(13) 0.0350(7) Uani 1 1 d . . . . .
H46 H 0.8897 0.4497 0.6360 0.042 Uiso 1 1 calc R U . . .
C47 C 0.7274(3) 0.40750(16) 0.61887(11) 0.0306(6) Uani 1 1 d . . . . .
H47 H 0.7182 0.4093 0.6544 0.037 Uiso 1 1 calc R U . . .
C48 C 0.6375(2) 0.38148(13) 0.57850(11) 0.0234(5) Uani 1 1 d . . . . .
C49 C 0.7792(2) 0.39307(16) 0.45918(12) 0.0310(6) Uani 1 1 d . . . . .
H49 H 0.7118 0.3959 0.4338 0.037 Uiso 1 1 calc R U . . .
C50 C 0.8743(3) 0.44867(19) 0.44683(15) 0.0424(8) Uani 1 1 d . . . . .
H50A H 0.8664 0.4957 0.4563 0.064 Uiso 1 1 calc R U . . .
H50B H 0.8746 0.4442 0.4091 0.064 Uiso 1 1 calc R U . . .
H50C H 0.9426 0.4417 0.4672 0.064 Uiso 1 1 calc R U . . .
C51 C 0.7998(3) 0.31993(19) 0.45015(15) 0.0450(8) Uani 1 1 d . . . . .
H51A H 0.8653 0.3159 0.4748 0.067 Uiso 1 1 calc R U . . .
H51B H 0.8097 0.3135 0.4139 0.067 Uiso 1 1 calc R U . . .
H51C H 0.7376 0.2837 0.4560 0.067 Uiso 1 1 calc R U . . .
C52 C 0.5273(2) 0.34729(15) 0.59012(11) 0.0268(6) Uani 1 1 d . . . . .
H52 H 0.4705 0.3527 0.5595 0.032 Uiso 1 1 calc R U . . .
C53 C 0.5042(3) 0.37969(17) 0.63960(12) 0.0349(7) Uani 1 1 d . . . . .
H53A H 0.5509 0.3679 0.6708 0.052 Uiso 1 1 calc R U . . .
H53B H 0.4279 0.3611 0.6415 0.052 Uiso 1 1 calc R U . . .
H53C H 0.5188 0.4309 0.6383 0.052 Uiso 1 1 calc R U . . .
C54 C 0.5187(3) 0.26802(16) 0.59533(14) 0.0357(7) Uani 1 1 d . . . . .
H54A H 0.5339 0.2473 0.5636 0.054 Uiso 1 1 calc R U . . .
H54B H 0.4453 0.2449 0.5995 0.054 Uiso 1 1 calc R U . . .
H54C H 0.5715 0.2615 0.6262 0.054 Uiso 1 1 calc R U . . .
B101 B 0.0613(2) 0.98731(15) 0.32248(11) 0.0193(5) Uani 1 1 d . . . . .
C101 C 0.1642(2) 0.95197(13) 0.34272(10) 0.0203(5) Uani 1 1 d . . . . .
C102 C 0.1597(2) 0.90597(14) 0.38353(10) 0.0234(5) Uani 1 1 d . . . . .
H102 H 0.1008 0.9002 0.4014 0.028 Uiso 1 1 calc R U . . .
C103 C 0.2385(2) 0.86885(15) 0.39843(11) 0.0258(5) Uani 1 1 d . . . . .
C104 C 0.3264(2) 0.87631(15) 0.37360(11) 0.0283(6) Uani 1 1 d . . . . .
H104 H 0.3810 0.8515 0.3842 0.034 Uiso 1 1 calc R U . . .
C105 C 0.3322(2) 0.92073(15) 0.33311(11) 0.0260(5) Uani 1 1 d . . . . .
C106 C 0.2524(2) 0.95750(14) 0.31798(10) 0.0224(5) Uani 1 1 d . . . . .
H106 H 0.2583 0.9874 0.2898 0.027 Uiso 1 1 calc R U . . .
C107 C 0.2291(3) 0.81779(17) 0.44030(12) 0.0328(6) Uani 1 1 d . . . . .
C108 C 0.4264(3) 0.92862(19) 0.30570(13) 0.0364(7) Uani 1 1 d . . . . .
C109 C 0.0852(2) 1.04460(13) 0.27858(10) 0.0188(5) Uani 1 1 d . . . . .
C110 C 0.1832(2) 1.09629(13) 0.28645(10) 0.0208(5) Uani 1 1 d . . . . .
H110 H 0.2367 1.0969 0.3173 0.025 Uiso 1 1 calc R U . . .
C111 C 0.2043(2) 1.14652(13) 0.25054(10) 0.0223(5) Uani 1 1 d . . . . .
C112 C 0.1271(2) 1.14982(14) 0.20589(10) 0.0236(5) Uani 1 1 d . . . . .
H112 H 0.1414 1.1845 0.1815 0.028 Uiso 1 1 calc R U . . .
C113 C 0.0286(2) 1.10076(14) 0.19828(10) 0.0232(5) Uani 1 1 d . . . . .
C114 C 0.0086(2) 1.04885(14) 0.23328(10) 0.0216(5) Uani 1 1 d . . . . .
H114 H -0.0592 1.0152 0.2263 0.026 Uiso 1 1 calc R U . . .
C115 C 0.3127(2) 1.19677(16) 0.25853(11) 0.0283(6) Uani 1 1 d . . . . .
C116 C -0.0561(2) 1.10143(17) 0.15019(12) 0.0332(6) Uani 1 1 d . . . . .
C117 C -0.0375(2) 0.91945(13) 0.29725(10) 0.0199(5) Uani 1 1 d . . . . .
C118 C -0.0322(2) 0.88234(14) 0.25119(10) 0.0224(5) Uani 1 1 d . . . . .
H118 H 0.0264 0.8994 0.2340 0.027 Uiso 1 1 calc R U . . .
C119 C -0.1093(2) 0.82156(14) 0.22976(11) 0.0259(5) Uani 1 1 d . . . . .
C120 C -0.1960(2) 0.79447(14) 0.25382(11) 0.0271(6) Uani 1 1 d . . . . .
H120 H -0.2488 0.7528 0.2395 0.032 Uiso 1 1 calc R U . . .
C121 C -0.2028(2) 0.83022(14) 0.29940(11) 0.0251(5) Uani 1 1 d . . . . .
C122 C -0.1252(2) 0.89121(14) 0.32074(10) 0.0223(5) Uani 1 1 d . . . . .
H122 H -0.1321 0.9142 0.3522 0.027 Uiso 1 1 calc R U . . .
C123 C -0.0991(3) 0.78719(16) 0.17932(12) 0.0333(6) Uani 1 1 d . . . . .
C124 C -0.2948(2) 0.80373(16) 0.32696(13) 0.0322(6) Uani 1 1 d . . . . .
C125 C 0.0304(2) 1.03037(13) 0.37005(10) 0.0215(5) Uani 1 1 d . . . . .
C126 C -0.0671(2) 1.05219(14) 0.36015(11) 0.0248(5) Uani 1 1 d . . . . .
H126 H -0.1127 1.0413 0.3262 0.030 Uiso 1 1 calc R U . . .
C127 C -0.0993(2) 1.08910(16) 0.39815(12) 0.0300(6) Uani 1 1 d . . . . .
C128 C -0.0333(3) 1.10739(17) 0.44796(12) 0.0337(6) Uani 1 1 d . . . . .
H128 H -0.0549 1.1325 0.4742 0.040 Uiso 1 1 calc R U . . .
C129 C 0.0640(3) 1.08817(17) 0.45816(11) 0.0321(6) Uani 1 1 d . . . . .
C130 C 0.0959(2) 1.05016(15) 0.42004(11) 0.0262(5) Uani 1 1 d . . . . .
H130 H 0.1635 1.0376 0.4283 0.031 Uiso 1 1 calc R U . . .
C131 C -0.2069(3) 1.1078(2) 0.38661(14) 0.0427(8) Uani 1 1 d . . . . .
C132 C 0.1393(3) 1.1098(2) 0.51093(13) 0.0466(8) Uani 1 1 d . . . . .
F1A F 0.1425(2) 0.81256(14) 0.46077(10) 0.0618(7) Uani 1 1 d . . . . .
F1B F 0.3169(2) 0.82918(15) 0.47795(10) 0.0735(8) Uani 1 1 d . . . . .
F1C F 0.2204(2) 0.75154(11) 0.42098(10) 0.0609(6) Uani 1 1 d . . . . .
F2A F 0.4254(2) 0.9742(2) 0.26916(14) 0.1041(14) Uani 1 1 d . . . . .
F2B F 0.4337(2) 0.86932(17) 0.28456(15) 0.0913(11) Uani 1 1 d . . . . .
F2C F 0.52097(18) 0.95265(17) 0.33879(11) 0.0675(7) Uani 1 1 d . . . . .
F3A F 0.3678(3) 1.2045(2) 0.30713(11) 0.0787(15) Uani 0.770(4) 1 d . . P A 1
F3B F 0.3119(3) 1.2586(2) 0.2454(3) 0.128(3) Uani 0.770(4) 1 d . . P A 1
F3C F 0.3781(3) 1.1771(3) 0.2315(2) 0.109(2) Uani 0.770(4) 1 d . . P A 1
F3F F 0.3317(12) 1.2270(12) 0.2180(8) 0.109(2) Uani 0.230(4) 1 d . . P A 2
F3D F 0.3925(10) 1.1638(8) 0.2667(5) 0.0787(15) Uani 0.230(4) 1 d . . P A 2
F3E F 0.3291(10) 1.2395(7) 0.2977(10) 0.128(3) Uani 0.230(4) 1 d . . P A 2
F4A F -0.15520(16) 1.09281(13) 0.16042(9) 0.0527(6) Uani 1 1 d . . . . .
F4B F -0.0642(2) 1.04868(14) 0.11440(8) 0.0608(6) Uani 1 1 d . . . . .
F4C F -0.03674(19) 1.16024(13) 0.12567(10) 0.0629(7) Uani 1 1 d . . . . .
F5A F -0.0982(2) 0.83057(12) 0.14081(8) 0.0540(6) Uani 1 1 d . . . . .
F5B F -0.1801(3) 0.73197(15) 0.16112(12) 0.0903(11) Uani 1 1 d . . . . .
F5C F -0.0072(2) 0.76719(16) 0.18314(9) 0.0707(8) Uani 1 1 d . . . . .
F6A F -0.3305(2) 0.85542(12) 0.34641(13) 0.0666(8) Uani 1 1 d . . . . .
F6B F -0.26588(18) 0.76968(13) 0.36919(9) 0.0531(6) Uani 1 1 d . . . . .
F6C F -0.3785(2) 0.76038(18) 0.29658(10) 0.0826(10) Uani 1 1 d . . . . .
F7A F -0.2569(2) 1.0954(2) 0.33798(12) 0.1019(13) Uani 1 1 d . . . . .
F7B F -0.2007(3) 1.17329(18) 0.39860(19) 0.1190(16) Uani 1 1 d . . . . .
F7C F -0.2732(3) 1.0738(3) 0.4143(2) 0.141(2) Uani 1 1 d . . . . .
F8A F 0.0890(2) 1.1283(2) 0.54726(9) 0.0870(10) Uani 1 1 d . . . . .
F8B F 0.2213(2) 1.16334(16) 0.50824(10) 0.0751(8) Uani 1 1 d . . . . .
F8C F 0.1851(3) 1.05928(17) 0.53016(10) 0.0774(8) Uani 1 1 d . . . . .
B201 B 0.8406(3) 0.50574(16) 0.16700(13) 0.0252(6) Uani 1 1 d . . . . .
C201 C 0.7101(2) 0.49531(14) 0.16398(10) 0.0245(5) Uani 1 1 d . . . . .
C202 C 0.6358(2) 0.43063(15) 0.14968(11) 0.0268(5) Uani 1 1 d . . . . .
H202 H 0.6623 0.3902 0.1442 0.032 Uiso 1 1 calc R U . . .
C203 C 0.5241(2) 0.42320(15) 0.14306(11) 0.0293(6) Uani 1 1 d . . . . .
C204 C 0.4815(2) 0.48057(16) 0.15107(11) 0.0293(6) Uani 1 1 d . . . . .
H204 H 0.4055 0.4756 0.1470 0.035 Uiso 1 1 calc R U . . .
C205 C 0.5539(2) 0.54546(15) 0.16520(11) 0.0278(6) Uani 1 1 d . . . . .
C206 C 0.6649(2) 0.55269(15) 0.17088(11) 0.0261(5) Uani 1 1 d . . . . .
H206 H 0.7121 0.5981 0.1798 0.031 Uiso 1 1 calc R U . . .
C207 C 0.4503(3) 0.35181(17) 0.12768(14) 0.0393(7) Uani 1 1 d . . . . .
C208 C 0.5121(3) 0.60810(17) 0.17641(14) 0.0364(7) Uani 1 1 d . . . . .
C209 C 0.8830(2) 0.43428(15) 0.18065(11) 0.0264(5) Uani 1 1 d . . . . .
C210 C 0.9705(2) 0.42042(15) 0.16085(11) 0.0278(6) Uani 1 1 d . . . . .
H210 H 1.0000 0.4505 0.1363 0.033 Uiso 1 1 calc R U . . .
C211 C 1.0154(2) 0.36435(16) 0.17585(11) 0.0287(6) Uani 1 1 d . . . . .
C212 C 0.9737(3) 0.31820(16) 0.21067(12) 0.0318(6) Uani 1 1 d . . . . .
H212 H 1.0036 0.2793 0.2205 0.038 Uiso 1 1 calc R U . . .
C213 C 0.8874(3) 0.33051(17) 0.23064(12) 0.0329(6) Uani 1 1 d . . . . .
C214 C 0.8439(2) 0.38769(16) 0.21631(12) 0.0299(6) Uani 1 1 d . . . . .
H214 H 0.7855 0.3952 0.2313 0.036 Uiso 1 1 calc R U . . .
C215 C 1.1082(3) 0.35248(19) 0.15270(14) 0.0392(7) Uani 1 1 d . . . . .
C216 C 0.8397(3) 0.2821(2) 0.26814(16) 0.0492(9) Uani 1 1 d . . . . .
C217 C 0.8587(2) 0.52877(15) 0.10800(11) 0.0265(5) Uani 1 1 d . . . . .
C218 C 0.8981(3) 0.59824(15) 0.09718(12) 0.0302(6) Uani 1 1 d . . . . .
H218 H 0.9172 0.6342 0.1250 0.036 Uiso 1 1 calc R U . . .
C219 C 0.9102(3) 0.61644(16) 0.04650(13) 0.0361(7) Uani 1 1 d . . . . .
C220 C 0.8809(3) 0.56667(17) 0.00457(12) 0.0368(7) Uani 1 1 d . . . . .
H220 H 0.8889 0.5794 -0.0299 0.044 Uiso 1 1 calc R U . . .
C221 C 0.8391(3) 0.49715(16) 0.01415(12) 0.0337(6) Uani 1 1 d . . . . .
C222 C 0.8288(2) 0.47905(16) 0.06479(12) 0.0306(6) Uani 1 1 d . . . . .
H222 H 0.8004 0.4311 0.0703 0.037 Uiso 1 1 calc R U . . .
C223 C 0.9585(4) 0.69209(19) 0.03918(16) 0.0574(12) Uani 1 1 d . . . . .
C224 C 0.8033(4) 0.4423(2) -0.03102(15) 0.0524(10) Uani 1 1 d . . . . .
C225 C 0.9142(2) 0.56448(14) 0.21398(11) 0.0262(5) Uani 1 1 d . . . . .
C226 C 0.8770(2) 0.58178(15) 0.25878(11) 0.0270(5) Uani 1 1 d . . . . .
H226 H 0.8052 0.5594 0.2619 0.032 Uiso 1 1 calc R U . . .
C227 C 0.9413(2) 0.63060(16) 0.29894(12) 0.0304(6) Uani 1 1 d . . . . .
C228 C 1.0464(3) 0.66462(17) 0.29602(13) 0.0348(7) Uani 1 1 d . . . . .
H228 H 1.0898 0.6991 0.3227 0.042 Uiso 1 1 calc R U . . .
C229 C 1.0860(2) 0.64677(18) 0.25308(13) 0.0368(7) Uani 1 1 d . . . . .
C230 C 1.0223(2) 0.59753(17) 0.21332(12) 0.0319(6) Uani 1 1 d . . . . .
H230 H 1.0530 0.5859 0.1847 0.038 Uiso 1 1 calc R U . . .
C231 C 0.8965(3) 0.64491(19) 0.34620(13) 0.0407(7) Uani 1 1 d . . . . .
C232 C 1.1984(3) 0.6826(3) 0.24749(17) 0.0550(10) Uani 1 1 d . . . . .
F9A F 0.3497(2) 0.35002(16) 0.1193(2) 0.139(2) Uani 1 1 d . . . . .
F9B F 0.4717(4) 0.30537(15) 0.16261(14) 0.1085(14) Uani 1 1 d . . . . .
F9C F 0.4689(2) 0.32083(14) 0.08559(12) 0.0752(8) Uani 1 1 d . . . . .
F10A F 0.4072(3) 0.5971(3) 0.1678(3) 0.115(3) Uani 0.733(4) 1 d . . P B 3
F10B F 0.5568(6) 0.6652(3) 0.1565(3) 0.136(3) Uani 0.733(4) 1 d . U P B 3
F10C F 0.5377(5) 0.6292(3) 0.22719(16) 0.1024(19) Uani 0.733(4) 1 d . . P B 3
F10E F 0.578(2) 0.6625(9) 0.1885(9) 0.136(3) Uani 0.267(4) 1 d . U P B 4
F10D F 0.4558(10) 0.6262(7) 0.1302(8) 0.115(3) Uani 0.267(4) 1 d . . P B 4
F10F F 0.4486(18) 0.5996(8) 0.2063(5) 0.1024(19) Uani 0.267(4) 1 d . . P B 4
F11A F 1.1719(2) 0.41167(14) 0.14280(13) 0.0725(9) Uani 1 1 d . . . . .
F11B F 1.0748(3) 0.3136(2) 0.10762(11) 0.0923(11) Uani 1 1 d . . . . .
F11C F 1.1705(2) 0.31900(13) 0.18368(10) 0.0578(6) Uani 1 1 d . . . . .
F12A F 0.8471(3) 0.31537(19) 0.31490(11) 0.0934(11) Uani 1 1 d . . . . .
F12B F 0.8861(3) 0.22942(19) 0.27807(16) 0.1050(14) Uani 1 1 d . . . . .
F12C F 0.7347(2) 0.25591(17) 0.25249(13) 0.0848(10) Uani 1 1 d . . . . .
F13A F 0.9002(4) 0.7347(2) 0.0514(3) 0.0813(14) Uani 0.734(4) 1 d . . P C 5
F13B F 0.9908(6) 0.7038(3) -0.00607(15) 0.0824(16) Uani 0.734(4) 1 d . U P C 5
F13C F 1.0562(4) 0.71820(16) 0.07568(14) 0.0746(12) Uani 0.734(4) 1 d . . P C 5
F13D F 0.8587(10) 0.7083(5) -0.0040(6) 0.0813(14) Uani 0.266(4) 1 d . . P C 6
F13E F 1.013(2) 0.7006(9) 0.0128(5) 0.0824(16) Uani 0.266(4) 1 d . U P C 6
F13F F 0.9492(14) 0.7333(6) 0.0696(5) 0.0746(12) Uani 0.266(4) 1 d . . P C 6
F14A F 0.8217(5) 0.38119(15) -0.01821(13) 0.136(2) Uani 1 1 d . . . . .
F14B F 0.8531(4) 0.45578(16) -0.06978(12) 0.1128(15) Uani 1 1 d . . . . .
F14C F 0.7033(4) 0.4281(4) -0.0489(3) 0.221(4) Uani 1 1 d . . . . .
F15A F 0.79127(18) 0.64344(14) 0.33441(9) 0.0559(6) Uani 1 1 d . . . . .
F15B F 0.9442(2) 0.70719(16) 0.37138(12) 0.0809(9) Uani 1 1 d . . . . .
F15C F 0.9054(3) 0.59678(19) 0.38135(10) 0.0832(10) Uani 1 1 d . . . . .
F16A F 1.2551(3) 0.7241(2) 0.28817(16) 0.1121(14) Uani 1 1 d . . . . .
F16B F 1.2027(2) 0.7097(3) 0.20351(17) 0.149(2) Uani 1 1 d . . . . .
F16C F 1.2608(2) 0.6350(2) 0.24793(14) 0.0932(11) Uani 1 1 d . . . . .
C301 C 0.4854(4) 0.0600(3) 0.4377(2) 0.0655(12) Uani 1 1 d . . . . .
H30A H 0.5623 0.0614 0.4527 0.079 Uiso 1 1 calc R U . . .
H30B H 0.4494 0.0116 0.4224 0.079 Uiso 1 1 calc R U . . .
Cl1 Cl 0.47903(12) 0.11842(7) 0.38830(6) 0.0797(4) Uani 1 1 d . . . . .
Cl2 Cl 0.42237(13) 0.08096(12) 0.48816(8) 0.1094(6) Uani 1 1 d . . . . .
C401 C 0.474(2) 0.5279(19) 0.9942(8) 0.223(16) Uani 0.5 1 d . U P . .
H40A H 0.4592 0.5479 0.9596 0.268 Uiso 0.5 1 calc R U P . .
H40B H 0.4300 0.5463 1.0162 0.268 Uiso 0.5 1 calc R U P . .
Cl3 Cl 0.4129(3) 0.4374(2) 0.98227(15) 0.1674(11) Uani 1 1 d . . . . .


_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_site_symmetry_2
_geom_bond_publ_flag
P1 C1 1.850(2) . ?
P1 Br1 2.2127(7) . ?
P1 P1 2.2324(12) 2_657 ?
P2 C28 1.843(3) . ?
P2 Br2 2.2188(7) . ?
P2 P2 2.2399(12) 2_666 ?
C1 N1 1.353(3) . ?
C1 N2 1.356(3) . ?
N1 C3 1.369(3) . ?
N1 C4 1.459(3) . ?
C2 C3 1.354(4) . ?
C2 N2 1.374(3) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
N2 C16 1.461(3) . ?
C4 C9 1.395(4) . ?
C4 C5 1.403(4) . ?
C5 C6 1.393(4) . ?
C5 C10 1.518(4) . ?
C6 C7 1.380(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.384(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.394(4) . ?
C8 H8 0.9500 . ?
C9 C13 1.521(4) . ?
C10 C11 1.524(4) . ?
C10 C12 1.530(4) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.526(4) . ?
C13 C15 1.535(4) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C21 1.398(4) . ?
C16 C17 1.406(4) . ?
C17 C18 1.394(4) . ?
C17 C22 1.518(4) . ?
C18 C19 1.378(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.382(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.397(4) . ?
C20 H20 0.9500 . ?
C21 C25 1.521(4) . ?
C22 C24 1.529(4) . ?
C22 C23 1.531(4) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.529(4) . ?
C25 C27 1.538(4) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 N4 1.354(3) . ?
C28 N3 1.356(3) . ?
N3 C29 1.370(4) . ?
N3 C31 1.459(3) . ?
C29 C30 1.351(4) . ?
C29 H29 0.9500 . ?
C30 N4 1.373(3) . ?
C30 H30 0.9500 . ?
N4 C43 1.460(3) . ?
C31 C36 1.398(4) . ?
C31 C32 1.407(4) . ?
C32 C33 1.395(4) . ?
C32 C37 1.523(4) . ?
C33 C34 1.385(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.376(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.399(5) . ?
C35 H35 0.9500 . ?
C36 C40 1.512(5) . ?
C37 C39 1.519(5) . ?
C37 C38 1.523(4) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.529(5) . ?
C40 C42 1.545(5) . ?
C40 H40 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C48 1.399(4) . ?
C43 C44 1.402(4) . ?
C44 C45 1.390(4) . ?
C44 C49 1.520(4) . ?
C45 C46 1.383(5) . ?
C45 H45 0.9500 . ?
C46 C47 1.383(5) . ?
C46 H46 0.9500 . ?
C47 C48 1.394(4) . ?
C47 H47 0.9500 . ?
C48 C52 1.517(4) . ?
C49 C50 1.533(4) . ?
C49 C51 1.537(4) . ?
C49 H49 1.0000 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.525(4) . ?
C52 C54 1.542(4) . ?
C52 H52 1.0000 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
B101 C125 1.637(4) . ?
B101 C117 1.637(4) . ?
B101 C109 1.639(4) . ?
B101 C101 1.644(4) . ?
C101 C106 1.395(4) . ?
C101 C102 1.407(4) . ?
C102 C103 1.387(4) . ?
C102 H102 0.9500 . ?
C103 C104 1.389(4) . ?
C103 C107 1.497(4) . ?
C104 C105 1.381(4) . ?
C104 H104 0.9500 . ?
C105 C106 1.392(4) . ?
C105 C108 1.503(4) . ?
C106 H106 0.9500 . ?
C107 F1A 1.311(4) . ?
C107 F1B 1.319(4) . ?
C107 F1C 1.351(4) . ?
C108 F2B 1.302(4) . ?
C108 F2A 1.318(4) . ?
C108 F2C 1.329(4) . ?
C109 C114 1.403(3) . ?
C109 C110 1.404(4) . ?
C110 C111 1.388(4) . ?
C110 H110 0.9500 . ?
C111 C112 1.391(4) . ?
C111 C115 1.489(4) . ?
C112 C113 1.383(4) . ?
C112 H112 0.9500 . ?
C113 C114 1.392(4) . ?
C113 C116 1.497(4) . ?
C114 H114 0.9500 . ?
C115 F3E 1.25(2) . ?
C115 F3F 1.25(2) . ?
C115 F3B 1.268(4) . ?
C115 F3C 1.309(5) . ?
C115 F3A 1.310(4) . ?
C115 F3D 1.326(18) . ?
C116 F4C 1.326(4) . ?
C116 F4A 1.331(4) . ?
C116 F4B 1.342(4) . ?
C117 C122 1.397(4) . ?
C117 C118 1.402(4) . ?
C118 C119 1.389(4) . ?
C118 H118 0.9500 . ?
C119 C120 1.389(4) . ?
C119 C123 1.496(4) . ?
C120 C121 1.385(4) . ?
C120 H120 0.9500 . ?
C121 C122 1.394(4) . ?
C121 C124 1.499(4) . ?
C122 H122 0.9500 . ?
C123 F5C 1.321(4) . ?
C123 F5B 1.324(4) . ?
C123 F5A 1.327(4) . ?
C124 F6C 1.316(4) . ?
C124 F6A 1.330(4) . ?
C124 F6B 1.333(4) . ?
C125 C130 1.397(4) . ?
C125 C126 1.403(4) . ?
C126 C127 1.386(4) . ?
C126 H126 0.9500 . ?
C127 C128 1.392(4) . ?
C127 C131 1.497(4) . ?
C128 C129 1.375(5) . ?
C128 H128 0.9500 . ?
C129 C130 1.399(4) . ?
C129 C132 1.507(4) . ?
C130 H130 0.9500 . ?
C131 F7A 1.291(5) . ?
C131 F7B 1.293(5) . ?
C131 F7C 1.298(5) . ?
C132 F8B 1.322(5) . ?
C132 F8C 1.327(5) . ?
C132 F8A 1.328(4) . ?
B201 C201 1.639(4) . ?
B201 C209 1.641(4) . ?
B201 C225 1.641(4) . ?
B201 C217 1.648(4) . ?
C201 C202 1.394(4) . ?
C201 C206 1.403(4) . ?
C202 C203 1.395(4) . ?
C202 H202 0.9500 . ?
C203 C204 1.387(4) . ?
C203 C207 1.495(4) . ?
C204 C205 1.387(4) . ?
C204 H204 0.9500 . ?
C205 C206 1.388(4) . ?
C205 C208 1.493(4) . ?
C206 H206 0.9500 . ?
C207 F9A 1.269(4) . ?
C207 F9C 1.322(4) . ?
C207 F9B 1.336(5) . ?
C208 F10E 1.19(2) . ?
C208 F10F 1.219(19) . ?
C208 F10A 1.297(5) . ?
C208 F10B 1.302(6) . ?
C208 F10C 1.324(5) . ?
C208 F10D 1.38(2) . ?
C209 C214 1.396(4) . ?
C209 C210 1.403(4) . ?
C210 C211 1.387(4) . ?
C210 H210 0.9500 . ?
C211 C212 1.386(4) . ?
C211 C215 1.500(4) . ?
C212 C213 1.381(4) . ?
C212 H212 0.9500 . ?
C213 C214 1.393(4) . ?
C213 C216 1.492(4) . ?
C214 H214 0.9500 . ?
C215 F11A 1.320(4) . ?
C215 F11B 1.320(4) . ?
C215 F11C 1.321(4) . ?
C216 F12C 1.315(5) . ?
C216 F12B 1.315(5) . ?
C216 F12A 1.337(5) . ?
C217 C218 1.394(4) . ?
C217 C222 1.399(4) . ?
C218 C219 1.396(4) . ?
C218 H218 0.9500 . ?
C219 C220 1.376(5) . ?
C219 C223 1.501(5) . ?
C220 C221 1.391(4) . ?
C220 H220 0.9500 . ?
C221 C222 1.390(4) . ?
C221 C224 1.496(5) . ?
C222 H222 0.9500 . ?
C223 F13E 1.06(2) . ?
C223 F13F 1.154(15) . ?
C223 F13A 1.316(6) . ?
C223 F13B 1.324(5) . ?
C223 F13C 1.405(6) . ?
C223 F13D 1.635(14) . ?
C224 F14C 1.251(6) . ?
C224 F14B 1.293(5) . ?
C224 F14A 1.311(6) . ?
C225 C226 1.399(4) . ?
C225 C230 1.402(4) . ?
C226 C227 1.393(4) . ?
C226 H226 0.9500 . ?
C227 C228 1.386(4) . ?
C227 C231 1.496(5) . ?
C228 C229 1.378(5) . ?
C228 H228 0.9500 . ?
C229 C230 1.389(5) . ?
C229 C232 1.496(4) . ?
C230 H230 0.9500 . ?
C231 F15B 1.324(4) . ?
C231 F15A 1.330(4) . ?
C231 F15C 1.336(4) . ?
C232 F16B 1.274(5) . ?
C232 F16A 1.302(5) . ?
C232 F16C 1.364(6) . ?
C301 Cl1 1.741(6) . ?
C301 Cl2 1.751(5) . ?
C301 H30A 0.9900 . ?
C301 H30B 0.9900 . ?
C401 Cl3 1.47(3) 2_667 ?
C401 Cl3 1.76(4) . ?
C401 H40A 0.9900 . ?
C401 H40B 0.9900 . ?
Cl3 C401 1.47(3) 2_667 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 P1 Br1 101.88(8) . . ?
C1 P1 P1 98.15(8) . 2_657 ?
Br1 P1 P1 94.46(4) . 2_657 ?
C28 P2 Br2 102.30(8) . . ?
C28 P2 P2 98.17(8) . 2_666 ?
Br2 P2 P2 95.04(4) . 2_666 ?
N1 C1 N2 106.7(2) . . ?
N1 C1 P1 115.99(18) . . ?
N2 C1 P1 137.34(19) . . ?
C1 N1 C3 109.6(2) . . ?
C1 N1 C4 124.3(2) . . ?
C3 N1 C4 125.6(2) . . ?
C3 C2 N2 107.6(2) . . ?
C3 C2 H2 126.2 . . ?
N2 C2 H2 126.2 . . ?
C2 C3 N1 107.2(2) . . ?
C2 C3 H3 126.4 . . ?
N1 C3 H3 126.4 . . ?
C1 N2 C2 109.0(2) . . ?
C1 N2 C16 128.2(2) . . ?
C2 N2 C16 122.4(2) . . ?
C9 C4 C5 124.7(2) . . ?
C9 C4 N1 118.4(2) . . ?
C5 C4 N1 116.8(2) . . ?
C6 C5 C4 116.0(3) . . ?
C6 C5 C10 121.3(2) . . ?
C4 C5 C10 122.6(2) . . ?
C7 C6 C5 121.1(3) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C6 C7 C8 121.0(3) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 H7 119.5 . . ?
C7 C8 C9 120.9(3) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 H8 119.5 . . ?
C8 C9 C4 116.2(3) . . ?
C8 C9 C13 121.3(3) . . ?
C4 C9 C13 122.4(2) . . ?
C5 C10 C11 114.1(3) . . ?
C5 C10 C12 109.6(2) . . ?
C11 C10 C12 110.0(3) . . ?
C5 C10 H10 107.6 . . ?
C11 C10 H10 107.6 . . ?
C12 C10 H10 107.6 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 C14 112.0(3) . . ?
C9 C13 C15 109.6(2) . . ?
C14 C13 C15 111.0(3) . . ?
C9 C13 H13 108.1 . . ?
C14 C13 H13 108.1 . . ?
C15 C13 H13 108.1 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 C17 124.2(2) . . ?
C21 C16 N2 118.5(2) . . ?
C17 C16 N2 117.1(2) . . ?
C18 C17 C16 116.2(3) . . ?
C18 C17 C22 120.6(3) . . ?
C16 C17 C22 123.1(2) . . ?
C19 C18 C17 121.2(3) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C18 C19 C20 120.9(3) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C19 C20 C21 121.1(3) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 H20 119.5 . . ?
C20 C21 C16 116.3(3) . . ?
C20 C21 C25 120.5(3) . . ?
C16 C21 C25 123.1(2) . . ?
C17 C22 C24 110.7(2) . . ?
C17 C22 C23 113.6(2) . . ?
C24 C22 C23 109.1(3) . . ?
C17 C22 H22 107.8 . . ?
C24 C22 H22 107.8 . . ?
C23 C22 H22 107.8 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 C26 113.0(3) . . ?
C21 C25 C27 110.2(2) . . ?
C26 C25 C27 109.2(3) . . ?
C21 C25 H25 108.1 . . ?
C26 C25 H25 108.1 . . ?
C27 C25 H25 108.1 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N4 C28 N3 106.7(2) . . ?
N4 C28 P2 136.17(19) . . ?
N3 C28 P2 117.14(18) . . ?
C28 N3 C29 109.4(2) . . ?
C28 N3 C31 124.8(2) . . ?
C29 N3 C31 125.3(2) . . ?
C30 C29 N3 107.2(2) . . ?
C30 C29 H29 126.4 . . ?
N3 C29 H29 126.4 . . ?
C29 C30 N4 107.7(2) . . ?
C29 C30 H30 126.1 . . ?
N4 C30 H30 126.1 . . ?
C28 N4 C30 109.0(2) . . ?
C28 N4 C43 127.1(2) . . ?
C30 N4 C43 123.6(2) . . ?
C36 C31 C32 124.9(3) . . ?
C36 C31 N3 118.2(3) . . ?
C32 C31 N3 117.0(3) . . ?
C33 C32 C31 116.0(3) . . ?
C33 C32 C37 121.4(3) . . ?
C31 C32 C37 122.6(3) . . ?
C34 C33 C32 120.9(3) . . ?
C34 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
C35 C34 C33 121.1(3) . . ?
C35 C34 H34 119.4 . . ?
C33 C34 H34 119.4 . . ?
C34 C35 C36 121.4(3) . . ?
C34 C35 H35 119.3 . . ?
C36 C35 H35 119.3 . . ?
C31 C36 C35 115.7(3) . . ?
C31 C36 C40 123.4(3) . . ?
C35 C36 C40 120.9(3) . . ?
C39 C37 C38 108.9(3) . . ?
C39 C37 C32 111.4(3) . . ?
C38 C37 C32 114.4(3) . . ?
C39 C37 H37 107.3 . . ?
C38 C37 H37 107.3 . . ?
C32 C37 H37 107.3 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C36 C40 C41 113.0(3) . . ?
C36 C40 C42 109.6(3) . . ?
C41 C40 C42 110.0(3) . . ?
C36 C40 H40 108.0 . . ?
C41 C40 H40 108.0 . . ?
C42 C40 H40 108.0 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C48 C43 C44 124.2(2) . . ?
C48 C43 N4 118.3(2) . . ?
C44 C43 N4 117.4(2) . . ?
C45 C44 C43 116.4(3) . . ?
C45 C44 C49 120.9(3) . . ?
C43 C44 C49 122.6(3) . . ?
C46 C45 C44 121.0(3) . . ?
C46 C45 H45 119.5 . . ?
C44 C45 H45 119.5 . . ?
C47 C46 C45 120.9(3) . . ?
C47 C46 H46 119.6 . . ?
C45 C46 H46 119.6 . . ?
C46 C47 C48 120.9(3) . . ?
C46 C47 H47 119.5 . . ?
C48 C47 H47 119.5 . . ?
C47 C48 C43 116.3(3) . . ?
C47 C48 C52 121.5(2) . . ?
C43 C48 C52 122.0(2) . . ?
C44 C49 C50 113.8(3) . . ?
C44 C49 C51 109.9(2) . . ?
C50 C49 C51 108.6(3) . . ?
C44 C49 H49 108.1 . . ?
C50 C49 H49 108.1 . . ?
C51 C49 H49 108.1 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C48 C52 C53 113.7(3) . . ?
C48 C52 C54 109.2(2) . . ?
C53 C52 C54 109.5(2) . . ?
C48 C52 H52 108.1 . . ?
C53 C52 H52 108.1 . . ?
C54 C52 H52 108.1 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C125 B101 C117 111.6(2) . . ?
C125 B101 C109 105.2(2) . . ?
C117 B101 C109 111.3(2) . . ?
C125 B101 C101 113.0(2) . . ?
C117 B101 C101 103.3(2) . . ?
C109 B101 C101 112.6(2) . . ?
C106 C101 C102 115.8(2) . . ?
C106 C101 B101 124.2(2) . . ?
C102 C101 B101 119.5(2) . . ?
C103 C102 C101 122.0(2) . . ?
C103 C102 H102 119.0 . . ?
C101 C102 H102 119.0 . . ?
C102 C103 C104 120.8(3) . . ?
C102 C103 C107 120.9(3) . . ?
C104 C103 C107 118.2(2) . . ?
C105 C104 C103 118.3(2) . . ?
C105 C104 H104 120.9 . . ?
C103 C104 H104 120.9 . . ?
C104 C105 C106 120.7(3) . . ?
C104 C105 C108 118.6(3) . . ?
C106 C105 C108 120.6(3) . . ?
C105 C106 C101 122.3(2) . . ?
C105 C106 H106 118.8 . . ?
C101 C106 H106 118.8 . . ?
F1A C107 F1B 110.3(3) . . ?
F1A C107 F1C 103.8(3) . . ?
F1B C107 F1C 102.8(3) . . ?
F1A C107 C103 114.4(2) . . ?
F1B C107 C103 113.0(3) . . ?
F1C C107 C103 111.5(3) . . ?
F2B C108 F2A 108.5(3) . . ?
F2B C108 F2C 104.7(3) . . ?
F2A C108 F2C 104.7(3) . . ?
F2B C108 C105 113.1(3) . . ?
F2A C108 C105 113.2(3) . . ?
F2C C108 C105 112.0(3) . . ?
C114 C109 C110 115.7(2) . . ?
C114 C109 B101 123.3(2) . . ?
C110 C109 B101 120.9(2) . . ?
C111 C110 C109 122.0(2) . . ?
C111 C110 H110 119.0 . . ?
C109 C110 H110 119.0 . . ?
C110 C111 C112 121.3(2) . . ?
C110 C111 C115 120.0(2) . . ?
C112 C111 C115 118.7(2) . . ?
C113 C112 C111 117.6(2) . . ?
C113 C112 H112 121.2 . . ?
C111 C112 H112 121.2 . . ?
C112 C113 C114 121.3(2) . . ?
C112 C113 C116 119.4(2) . . ?
C114 C113 C116 119.3(2) . . ?
C113 C114 C109 122.1(2) . . ?
C113 C114 H114 118.9 . . ?
C109 C114 H114 118.9 . . ?
F3E C115 F3F 112.1(10) . . ?
F3B C115 F3C 104.1(5) . . ?
F3B C115 F3A 105.3(4) . . ?
F3C C115 F3A 103.3(4) . . ?
F3E C115 F3D 106.4(8) . . ?
F3F C115 F3D 99.8(11) . . ?
F3E C115 C111 112.2(7) . . ?
F3F C115 C111 113.8(7) . . ?
F3B C115 C111 115.5(3) . . ?
F3C C115 C111 113.1(3) . . ?
F3A C115 C111 114.3(3) . . ?
F3D C115 C111 111.6(5) . . ?
F4C C116 F4A 106.8(3) . . ?
F4C C116 F4B 106.3(3) . . ?
F4A C116 F4B 105.0(3) . . ?
F4C C116 C113 113.3(3) . . ?
F4A C116 C113 113.0(3) . . ?
F4B C116 C113 111.8(3) . . ?
C122 C117 C118 115.8(2) . . ?
C122 C117 B101 124.4(2) . . ?
C118 C117 B101 119.6(2) . . ?
C119 C118 C117 122.5(2) . . ?
C119 C118 H118 118.7 . . ?
C117 C118 H118 118.7 . . ?
C118 C119 C120 120.7(3) . . ?
C118 C119 C123 118.6(3) . . ?
C120 C119 C123 120.7(3) . . ?
C121 C120 C119 117.9(3) . . ?
C121 C120 H120 121.1 . . ?
C119 C120 H120 121.1 . . ?
C120 C121 C122 121.2(3) . . ?
C120 C121 C124 120.3(3) . . ?
C122 C121 C124 118.5(3) . . ?
C121 C122 C117 121.9(2) . . ?
C121 C122 H122 119.0 . . ?
C117 C122 H122 119.0 . . ?
F5C C123 F5B 108.0(3) . . ?
F5C C123 F5A 104.5(3) . . ?
F5B C123 F5A 105.4(3) . . ?
F5C C123 C119 112.9(3) . . ?
F5B C123 C119 113.3(3) . . ?
F5A C123 C119 112.1(2) . . ?
F6C C124 F6A 107.6(3) . . ?
F6C C124 F6B 106.6(3) . . ?
F6A C124 F6B 103.5(3) . . ?
F6C C124 C121 113.2(3) . . ?
F6A C124 C121 112.7(2) . . ?
F6B C124 C121 112.6(2) . . ?
C130 C125 C126 116.2(2) . . ?
C130 C125 B101 125.1(2) . . ?
C126 C125 B101 118.6(2) . . ?
C127 C126 C125 122.4(3) . . ?
C127 C126 H126 118.8 . . ?
C125 C126 H126 118.8 . . ?
C126 C127 C128 120.4(3) . . ?
C126 C127 C131 120.3(3) . . ?
C128 C127 C131 119.3(3) . . ?
C129 C128 C127 118.3(3) . . ?
C129 C128 H128 120.8 . . ?
C127 C128 H128 120.8 . . ?
C128 C129 C130 121.3(3) . . ?
C128 C129 C132 119.6(3) . . ?
C130 C129 C132 119.1(3) . . ?
C125 C130 C129 121.3(3) . . ?
C125 C130 H130 119.3 . . ?
C129 C130 H130 119.3 . . ?
F7A C131 F7B 106.0(4) . . ?
F7A C131 F7C 106.1(4) . . ?
F7B C131 F7C 104.2(4) . . ?
F7A C131 C127 114.6(3) . . ?
F7B C131 C127 113.3(3) . . ?
F7C C131 C127 111.8(3) . . ?
F8B C132 F8C 105.0(3) . . ?
F8B C132 F8A 107.5(3) . . ?
F8C C132 F8A 106.5(3) . . ?
F8B C132 C129 111.9(3) . . ?
F8C C132 C129 113.2(3) . . ?
F8A C132 C129 112.3(3) . . ?
C201 B201 C209 113.4(2) . . ?
C201 B201 C225 112.5(2) . . ?
C209 B201 C225 104.1(2) . . ?
C201 B201 C217 104.4(2) . . ?
C209 B201 C217 110.3(2) . . ?
C225 B201 C217 112.3(2) . . ?
C202 C201 C206 115.6(3) . . ?
C202 C201 B201 122.6(2) . . ?
C206 C201 B201 121.5(2) . . ?
C201 C202 C203 122.3(3) . . ?
C201 C202 H202 118.8 . . ?
C203 C202 H202 118.8 . . ?
C204 C203 C202 121.0(3) . . ?
C204 C203 C207 120.2(3) . . ?
C202 C203 C207 118.8(3) . . ?
C205 C204 C203 117.6(3) . . ?
C205 C204 H204 121.2 . . ?
C203 C204 H204 121.2 . . ?
C204 C205 C206 121.1(3) . . ?
C204 C205 C208 119.4(3) . . ?
C206 C205 C208 119.4(3) . . ?
C205 C206 C201 122.4(3) . . ?
C205 C206 H206 118.8 . . ?
C201 C206 H206 118.8 . . ?
F9A C207 F9C 107.3(4) . . ?
F9A C207 F9B 109.4(4) . . ?
F9C C207 F9B 98.9(3) . . ?
F9A C207 C203 115.0(3) . . ?
F9C C207 C203 113.0(3) . . ?
F9B C207 C203 111.9(3) . . ?
F10E C208 F10F 110.1(11) . . ?
F10A C208 F10B 112.1(5) . . ?
F10A C208 F10C 100.9(5) . . ?
F10B C208 F10C 100.3(5) . . ?
F10E C208 F10D 98.5(11) . . ?
F10F C208 F10D 105.2(10) . . ?
F10E C208 C205 116.4(8) . . ?
F10F C208 C205 115.2(6) . . ?
F10A C208 C205 115.1(3) . . ?
F10B C208 C205 114.5(3) . . ?
F10C C208 C205 112.0(3) . . ?
F10D C208 C205 109.4(5) . . ?
C214 C209 C210 115.5(3) . . ?
C214 C209 B201 123.3(3) . . ?
C210 C209 B201 120.9(2) . . ?
C211 C210 C209 122.3(3) . . ?
C211 C210 H210 118.9 . . ?
C209 C210 H210 118.9 . . ?
C212 C211 C210 121.0(3) . . ?
C212 C211 C215 119.7(3) . . ?
C210 C211 C215 119.3(3) . . ?
C213 C212 C211 117.9(3) . . ?
C213 C212 H212 121.0 . . ?
C211 C212 H212 121.0 . . ?
C212 C213 C214 121.0(3) . . ?
C212 C213 C216 119.8(3) . . ?
C214 C213 C216 119.2(3) . . ?
C213 C214 C209 122.3(3) . . ?
C213 C214 H214 118.9 . . ?
C209 C214 H214 118.9 . . ?
F11A C215 F11B 106.3(3) . . ?
F11A C215 F11C 107.0(3) . . ?
F11B C215 F11C 105.6(3) . . ?
F11A C215 C211 112.7(3) . . ?
F11B C215 C211 112.1(3) . . ?
F11C C215 C211 112.7(3) . . ?
F12C C216 F12B 108.0(4) . . ?
F12C C216 F12A 103.1(4) . . ?
F12B C216 F12A 106.1(4) . . ?
F12C C216 C213 112.9(3) . . ?
F12B C216 C213 113.9(3) . . ?
F12A C216 C213 112.1(3) . . ?
C218 C217 C222 115.9(3) . . ?
C218 C217 B201 123.0(3) . . ?
C222 C217 B201 121.0(2) . . ?
C217 C218 C219 121.8(3) . . ?
C217 C218 H218 119.1 . . ?
C219 C218 H218 119.1 . . ?
C220 C219 C218 121.4(3) . . ?
C220 C219 C223 120.7(3) . . ?
C218 C219 C223 117.9(3) . . ?
C219 C220 C221 118.0(3) . . ?
C219 C220 H220 121.0 . . ?
C221 C220 H220 121.0 . . ?
C222 C221 C220 120.5(3) . . ?
C222 C221 C224 120.4(3) . . ?
C220 C221 C224 119.1(3) . . ?
C221 C222 C217 122.4(3) . . ?
C221 C222 H222 118.8 . . ?
C217 C222 H222 118.8 . . ?
F13E C223 F13F 126.3(12) . . ?
F13A C223 F13B 113.7(5) . . ?
F13A C223 F13C 100.8(4) . . ?
F13B C223 F13C 101.3(5) . . ?
F13E C223 C219 115.5(10) . . ?
F13F C223 C219 116.4(6) . . ?
F13A C223 C219 112.9(4) . . ?
F13B C223 C219 115.2(4) . . ?
F13C C223 C219 111.2(3) . . ?
F13E C223 F13D 93.5(12) . . ?
F13F C223 F13D 91.0(9) . . ?
C219 C223 F13D 99.4(5) . . ?
F14C C224 F14B 108.6(5) . . ?
F14C C224 F14A 103.4(5) . . ?
F14B C224 F14A 102.3(4) . . ?
F14C C224 C221 113.3(4) . . ?
F14B C224 C221 114.9(3) . . ?
F14A C224 C221 113.3(3) . . ?
C226 C225 C230 115.3(3) . . ?
C226 C225 B201 123.1(2) . . ?
C230 C225 B201 121.5(3) . . ?
C227 C226 C225 122.5(3) . . ?
C227 C226 H226 118.8 . . ?
C225 C226 H226 118.8 . . ?
C228 C227 C226 120.8(3) . . ?
C228 C227 C231 120.0(3) . . ?
C226 C227 C231 119.2(3) . . ?
C229 C228 C227 117.8(3) . . ?
C229 C228 H228 121.1 . . ?
C227 C228 H228 121.1 . . ?
C228 C229 C230 121.4(3) . . ?
C228 C229 C232 120.0(3) . . ?
C230 C229 C232 118.5(3) . . ?
C229 C230 C225 122.2(3) . . ?
C229 C230 H230 118.9 . . ?
C225 C230 H230 118.9 . . ?
F15B C231 F15A 105.6(3) . . ?
F15B C231 F15C 107.0(3) . . ?
F15A C231 F15C 105.2(3) . . ?
F15B C231 C227 113.6(3) . . ?
F15A C231 C227 112.9(3) . . ?
F15C C231 C227 111.9(3) . . ?
F16B C232 F16A 113.8(4) . . ?
F16B C232 F16C 103.4(4) . . ?
F16A C232 F16C 99.3(4) . . ?
F16B C232 C229 113.8(3) . . ?
F16A C232 C229 114.4(4) . . ?
F16C C232 C229 110.5(4) . . ?
Cl1 C301 Cl2 111.5(3) . . ?
Cl1 C301 H30A 109.3 . . ?
Cl2 C301 H30A 109.3 . . ?
Cl1 C301 H30B 109.3 . . ?
Cl2 C301 H30B 109.3 . . ?
H30A C301 H30B 108.0 . . ?
Cl3 C401 Cl3 128.6(10) 2_667 . ?
Cl3 C401 H40A 105.1 2_667 . ?
Cl3 C401 H40A 105.1 . . ?
Cl3 C401 H40B 105.1 2_667 . ?
Cl3 C401 H40B 105.1 . . ?
H40A C401 H40B 105.9 . . ?
C401 Cl3 C401 51.4(10) 2_667 . ?

_refine_diff_density_max         1.925
_refine_diff_density_min         -0.921
_refine_diff_density_rms         0.084

_shelxl_version_number           2013-4


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_solvent_exptl_crystal_recrystallization_method 'dichloromethane, hexane'
####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1480952'
_audit_update_record             
;
2016-05-19 deposited with the CCDC.
2016-07-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 [P2(IPr)2Br]2[SnBr6]*THF
;
_contact_author_fax              '+44 1865 272690'
_chemical_name_common            .
_chemical_melting_point          .
_chemical_formula_moiety         '2(C54 H72 Br N4 P2), Br6 Sn, C4 H8 O'
_chemical_formula_sum            'C112 H152 Br8 N8 O P4 Sn'
_chemical_formula_weight         2508.26

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn 0.0259 5.4591 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'I a'
_space_group_name_Hall           'I -2ya'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y, z'
'x+1/2, y+1/2, z+1/2'
'x+1, -y+1/2, z+1/2'

_cell_length_a                   21.5603(2)
_cell_length_b                   26.1169(2)
_cell_length_c                   22.7679(2)
_cell_angle_alpha                90
_cell_angle_beta                 111.3750(10)
_cell_angle_gamma                90
_cell_volume                     11938.48(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    49187
_cell_measurement_theta_min      3.3690
_cell_measurement_theta_max      76.0560

_exptl_crystal_description       octahedron
_exptl_crystal_colour            red
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_F_000             5112
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    5.708
_shelx_estimated_absorpt_T_min   0.599
_shelx_estimated_absorpt_T_max   0.599
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.88147
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4102
_diffrn_reflns_number            72532
_diffrn_reflns_av_unetI/netI     0.0190
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.384
_diffrn_reflns_theta_max         76.148
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             18569
_reflns_number_gt                18313
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.999
_reflns_Friedel_fraction_max     0.994
_reflns_Friedel_fraction_full    1.000

_reflns_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.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'WinGX (Farrugia, 2005)'
_computing_publication_material  'XCIF (Sheldrick, 2001)'

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0528P)²+17.8202P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     .
_atom_sites_solution_secondary   .
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.459(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         18569
_refine_ls_number_parameters     1240
_refine_ls_number_restraints     32
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0298
_refine_ls_wR_factor_ref         0.0844
_refine_ls_wR_factor_gt          0.0838
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
P1 P 0.83216(6) 0.90290(4) 1.01638(6) 0.0292(2) Uani 1 1 d . . . . .
P2 P 0.78163(6) 0.84553(5) 1.04536(6) 0.0307(2) Uani 1 1 d . . . . .
P3 P 0.32217(6) 0.83960(4) 0.52636(5) 0.0274(2) Uani 1 1 d . . . . .
P4 P 0.33391(7) 0.90014(4) 0.46984(5) 0.0281(2) Uani 1 1 d . . . . .
Br1 Br 0.88572(4) 0.96104(3) 1.10442(3) 0.05008(15) Uani 1 1 d . . . . .
Br2 Br 0.41216(3) 0.78118(2) 0.55315(3) 0.04890(15) Uani 1 1 d . . . . .
C1 C 0.7635(2) 0.94811(16) 0.9775(2) 0.0243(8) Uani 1 1 d . . . . .
N1 N 0.7046(2) 0.95927(15) 0.98342(18) 0.0279(8) Uani 1 1 d . . . . .
C2 C 0.6759(3) 1.00143(18) 0.9460(2) 0.0302(9) Uani 1 1 d . . . . .
H2 H 0.6347 1.0171 0.9418 0.036 Uiso 1 1 calc R U . . .
C3 C 0.7174(3) 1.01579(17) 0.9169(2) 0.0290(9) Uani 1 1 d . . . . .
H3 H 0.7108 1.0433 0.8880 0.035 Uiso 1 1 calc R U . . .
N2 N 0.7711(2) 0.98330(14) 0.93683(19) 0.0282(8) Uani 1 1 d . . . . .
C4 C 0.6708(3) 0.92974(19) 1.0165(2) 0.0330(10) Uani 1 1 d . . . . .
C5 C 0.6287(3) 0.8898(2) 0.9835(3) 0.0357(11) Uani 1 1 d . . . . .
C6 C 0.5975(3) 0.8618(2) 1.0173(3) 0.0458(13) Uani 1 1 d . . . . .
H6 H 0.5684 0.8346 0.9969 0.055 Uiso 1 1 calc R U . . .
C7 C 0.6074(3) 0.8724(3) 1.0785(3) 0.0513(15) Uani 1 1 d . . . . .
H7 H 0.5868 0.8517 1.1005 0.062 Uiso 1 1 calc R U . . .
C8 C 0.6468(3) 0.9126(3) 1.1086(3) 0.0488(15) Uani 1 1 d . . . . .
H8 H 0.6522 0.9198 1.1510 0.059 Uiso 1 1 calc R U . . .
C9 C 0.6796(3) 0.9434(2) 1.0783(2) 0.0369(11) Uani 1 1 d . . . . .
C10 C 0.6161(3) 0.8782(2) 0.9150(3) 0.0388(11) Uani 1 1 d . . . . .
H10 H 0.6537 0.8932 0.9050 0.047 Uiso 1 1 calc R U . . .
C11 C 0.6141(4) 0.8213(3) 0.9012(4) 0.0608(18) Uani 1 1 d . . . . .
H11A H 0.6521 0.8044 0.9332 0.091 Uiso 1 1 calc R U . . .
H11B H 0.6163 0.8160 0.8594 0.091 Uiso 1 1 calc R U . . .
H11C H 0.5725 0.8067 0.9021 0.091 Uiso 1 1 calc R U . . .
C12 C 0.5526(4) 0.9039(3) 0.8726(3) 0.0527(15) Uani 1 1 d . . . . .
H12A H 0.5142 0.8877 0.8785 0.079 Uiso 1 1 calc R U . . .
H12B H 0.5485 0.9004 0.8285 0.079 Uiso 1 1 calc R U . . .
H12C H 0.5539 0.9403 0.8835 0.079 Uiso 1 1 calc R U . . .
C13 C 0.7184(3) 0.9891(2) 1.1107(3) 0.0436(13) Uani 1 1 d . . . . .
H13 H 0.7478 0.9996 1.0876 0.052 Uiso 1 1 calc R U . . .
C14 C 0.7632(4) 0.9787(4) 1.1803(3) 0.069(2) Uani 1 1 d . . . . .
H14A H 0.7354 0.9747 1.2057 0.104 Uiso 1 1 calc R U . . .
H14B H 0.7939 1.0075 1.1965 0.104 Uiso 1 1 calc R U . . .
H14C H 0.7889 0.9472 1.1827 0.104 Uiso 1 1 calc R U . . .
C15 C 0.6707(4) 1.0337(3) 1.1073(4) 0.065(2) Uani 1 1 d . . . . .
H15A H 0.6503 1.0455 1.0635 0.097 Uiso 1 1 calc R U . . .
H15B H 0.6955 1.0619 1.1339 0.097 Uiso 1 1 calc R U . . .
H15C H 0.6357 1.0221 1.1222 0.097 Uiso 1 1 calc R U . . .
C16 C 0.8231(3) 0.98127(18) 0.9105(2) 0.0327(10) Uani 1 1 d . . . . .
C17 C 0.8130(3) 0.9467(2) 0.8610(3) 0.0405(12) Uani 1 1 d . . . . .
C18 C 0.8650(4) 0.9430(3) 0.8386(3) 0.0533(17) Uani 1 1 d . . . . .
H18 H 0.8615 0.9192 0.8059 0.064 Uiso 1 1 calc R U . . .
C19 C 0.9209(4) 0.9727(3) 0.8622(4) 0.066(2) Uani 1 1 d . . . . .
H19 H 0.9558 0.9686 0.8465 0.079 Uiso 1 1 calc R U . . .
C20 C 0.9271(3) 1.0081(3) 0.9082(4) 0.0579(18) Uani 1 1 d . . . . .
H20 H 0.9655 1.0294 0.9226 0.069 Uiso 1 1 calc R U . . .
C21 C 0.8781(3) 1.0138(2) 0.9345(3) 0.0435(13) Uani 1 1 d . . . . .
C22 C 0.7489(4) 0.9170(2) 0.8306(3) 0.0467(14) Uani 1 1 d . . . . .
H22 H 0.7187 0.9259 0.8536 0.056 Uiso 1 1 calc R U . . .
C23 C 0.7604(5) 0.8585(3) 0.8362(4) 0.068(2) Uani 1 1 d . . . . .
H23A H 0.7917 0.8489 0.8158 0.102 Uiso 1 1 calc R U . . .
H23B H 0.7180 0.8408 0.8154 0.102 Uiso 1 1 calc R U . . .
H23C H 0.7789 0.8488 0.8808 0.102 Uiso 1 1 calc R U . . .
C24 C 0.7145(4) 0.9336(3) 0.7623(3) 0.0602(18) Uani 1 1 d . . . . .
H24A H 0.7049 0.9704 0.7608 0.090 Uiso 1 1 calc R U . . .
H24B H 0.6727 0.9147 0.7433 0.090 Uiso 1 1 calc R U . . .
H24C H 0.7436 0.9266 0.7388 0.090 Uiso 1 1 calc R U . . .
C25 C 0.8828(4) 1.0557(2) 0.9822(4) 0.0532(15) Uani 1 1 d . . . . .
H25 H 0.8515 1.0470 1.0040 0.064 Uiso 1 1 calc R U . . .
C26 C 0.9522(5) 1.0600(4) 1.0317(5) 0.083(3) Uani 1 1 d . . . . .
H26A H 0.9671 1.0263 1.0502 0.125 Uiso 1 1 calc R U . . .
H26B H 0.9515 1.0838 1.0648 0.125 Uiso 1 1 calc R U . . .
H26C H 0.9828 1.0729 1.0121 0.125 Uiso 1 1 calc R U . . .
C27 C 0.8605(6) 1.1065(3) 0.9477(5) 0.084(3) Uani 1 1 d . . . . .
H27A H 0.8890 1.1149 0.9239 0.127 Uiso 1 1 calc R U . . .
H27B H 0.8640 1.1336 0.9784 0.127 Uiso 1 1 calc R U . . .
H27C H 0.8141 1.1036 0.9186 0.127 Uiso 1 1 calc R U . . .
C28 C 0.8538(2) 0.80244(17) 1.0791(2) 0.0265(9) Uani 1 1 d . . . . .
N3 N 0.8996(2) 0.78123(15) 1.05832(19) 0.0293(8) Uani 1 1 d . . . . .
C29 C 0.9365(3) 0.74550(19) 1.1016(2) 0.0343(10) Uani 1 1 d . . . . .
H29 H 0.9719 0.7255 1.0982 0.041 Uiso 1 1 calc R U . . .
C30 C 0.9140(3) 0.74377(19) 1.1490(2) 0.0355(11) Uani 1 1 d . . . . .
H30 H 0.9300 0.7223 1.1850 0.043 Uiso 1 1 calc R U . . .
N4 N 0.8631(2) 0.77924(14) 1.13549(18) 0.0279(8) Uani 1 1 d . . . . .
C31 C 0.9040(3) 0.78777(18) 0.9970(2) 0.0299(10) Uani 1 1 d . . . . .
C32 C 0.8660(3) 0.75512(18) 0.9486(2) 0.0333(10) Uani 1 1 d . . . . .
C33 C 0.8740(3) 0.7593(2) 0.8913(3) 0.0429(13) Uani 1 1 d . . . . .
H33 H 0.8490 0.7376 0.8574 0.052 Uiso 1 1 calc R U . . .
C34 C 0.9181(3) 0.7945(2) 0.8824(3) 0.0458(14) Uani 1 1 d . . . . .
H34 H 0.9224 0.7971 0.8425 0.055 Uiso 1 1 calc R U . . .
C35 C 0.9553(3) 0.8257(2) 0.9311(3) 0.0432(13) Uani 1 1 d . . . . .
H35 H 0.9852 0.8497 0.9244 0.052 Uiso 1 1 calc R U . . .
C36 C 0.9499(3) 0.82257(19) 0.9906(2) 0.0335(10) Uani 1 1 d . . . . .
C37 C 0.8196(3) 0.7146(2) 0.9581(3) 0.0426(13) Uani 1 1 d . . . . .
H37 H 0.8153 0.7211 0.9998 0.051 Uiso 1 1 calc R U . . .
C38 C 0.7505(4) 0.7173(3) 0.9076(4) 0.0595(17) Uani 1 1 d . . . . .
H38A H 0.7307 0.7507 0.9095 0.089 Uiso 1 1 calc R U . . .
H38B H 0.7227 0.6901 0.9147 0.089 Uiso 1 1 calc R U . . .
H38C H 0.7536 0.7128 0.8661 0.089 Uiso 1 1 calc R U . . .
C39 C 0.8501(4) 0.6613(2) 0.9606(5) 0.067(2) Uani 1 1 d . . . . .
H39A H 0.8567 0.6546 0.9209 0.100 Uiso 1 1 calc R U . . .
H39B H 0.8200 0.6354 0.9667 0.100 Uiso 1 1 calc R U . . .
H39C H 0.8931 0.6597 0.9957 0.100 Uiso 1 1 calc R U . . .
C40 C 0.9944(3) 0.8554(2) 1.0441(3) 0.0411(12) Uani 1 1 d . . . . .
H40 H 0.9732 0.8581 1.0765 0.049 Uiso 1 1 calc R U . . .
C41 C 1.0042(3) 0.9095(2) 1.0239(4) 0.0508(15) Uani 1 1 d . . . . .
H41A H 1.0350 0.9086 1.0011 0.076 Uiso 1 1 calc R U . . .
H41B H 1.0228 0.9313 1.0614 0.076 Uiso 1 1 calc R U . . .
H41C H 0.9612 0.9234 0.9964 0.076 Uiso 1 1 calc R U . . .
C42 C 1.0627(4) 0.8289(3) 1.0753(4) 0.0619(18) Uani 1 1 d . . . . .
H42A H 1.0566 0.7958 1.0928 0.093 Uiso 1 1 calc R U . . .
H42B H 1.0919 0.8506 1.1093 0.093 Uiso 1 1 calc R U . . .
H42C H 1.0831 0.8235 1.0437 0.093 Uiso 1 1 calc R U . . .
C43 C 0.8255(3) 0.79091(18) 1.1747(2) 0.0303(10) Uani 1 1 d . . . . .
C44 C 0.7637(3) 0.7672(2) 1.1607(3) 0.0382(11) Uani 1 1 d . . . . .
C45 C 0.7248(3) 0.7829(2) 1.1950(3) 0.0434(13) Uani 1 1 d . . . . .
H45 H 0.6823 0.7679 1.1868 0.052 Uiso 1 1 calc R U . . .
C46 C 0.7483(4) 0.8204(2) 1.2411(3) 0.0486(14) Uani 1 1 d . . . . .
H46 H 0.7205 0.8327 1.2622 0.058 Uiso 1 1 calc R U . . .
C47 C 0.8117(3) 0.8400(2) 1.2566(3) 0.0439(13) Uani 1 1 d . . . . .
H47 H 0.8279 0.8636 1.2906 0.053 Uiso 1 1 calc R U . . .
C48 C 0.8526(3) 0.82617(19) 1.2239(2) 0.0348(11) Uani 1 1 d . . . . .
C49 C 0.7398(3) 0.7240(2) 1.1137(3) 0.0463(13) Uani 1 1 d . . . . .
H49 H 0.7703 0.7217 1.0896 0.056 Uiso 1 1 calc R U . . .
C50 C 0.6690(4) 0.7316(3) 1.0663(3) 0.064(2) Uani 1 1 d . . . . .
H50A H 0.6373 0.7268 1.0876 0.097 Uiso 1 1 calc R U . . .
H50B H 0.6600 0.7065 1.0322 0.097 Uiso 1 1 calc R U . . .
H50C H 0.6645 0.7663 1.0488 0.097 Uiso 1 1 calc R U . . .
C51 C 0.7451(5) 0.6735(3) 1.1503(4) 0.0627(18) Uani 1 1 d . . . . .
H51A H 0.7918 0.6672 1.1768 0.094 Uiso 1 1 calc R U . . .
H51B H 0.7286 0.6451 1.1204 0.094 Uiso 1 1 calc R U . . .
H51C H 0.7184 0.6759 1.1770 0.094 Uiso 1 1 calc R U . . .
C52 C 0.9227(3) 0.8451(2) 1.2439(2) 0.0398(12) Uani 1 1 d . . . . .
H52 H 0.9371 0.8420 1.2070 0.048 Uiso 1 1 calc R U . . .
C53 C 0.9333(4) 0.9000(3) 1.2661(3) 0.0512(15) Uani 1 1 d . . . . .
H53A H 0.9034 0.9223 1.2334 0.077 Uiso 1 1 calc R U . . .
H53B H 0.9796 0.9098 1.2747 0.077 Uiso 1 1 calc R U . . .
H53C H 0.9236 0.9034 1.3048 0.077 Uiso 1 1 calc R U . . .
C54 C 0.9683(4) 0.8105(3) 1.2969(3) 0.0541(15) Uani 1 1 d . . . . .
H54A H 0.9483 0.8055 1.3288 0.081 Uiso 1 1 calc R U . . .
H54B H 1.0120 0.8268 1.3163 0.081 Uiso 1 1 calc R U . . .
H54C H 0.9735 0.7773 1.2791 0.081 Uiso 1 1 calc R U . . .
C55 C 0.2673(3) 0.79570(16) 0.4649(2) 0.0274(9) Uani 1 1 d . . . . .
N5 N 0.2587(2) 0.78613(15) 0.40374(19) 0.0301(8) Uani 1 1 d . . . . .
C56 C 0.2163(3) 0.7455(2) 0.3825(3) 0.0438(13) Uani 1 1 d . . . . .
H56 H 0.2022 0.7310 0.3415 0.053 Uiso 1 1 calc R U . . .
C57 C 0.1979(3) 0.7295(2) 0.4307(3) 0.0429(13) Uani 1 1 d . . . . .
H57 H 0.1687 0.7021 0.4299 0.051 Uiso 1 1 calc R U . . .
N6 N 0.2302(2) 0.76127(15) 0.4810(2) 0.0329(9) Uani 1 1 d . . . . .
C58 C 0.2818(3) 0.81661(19) 0.3621(2) 0.0344(11) Uani 1 1 d . . . . .
C59 C 0.2397(3) 0.8545(2) 0.3252(2) 0.0388(12) Uani 1 1 d . . . . .
C60 C 0.2638(4) 0.8838(2) 0.2875(3) 0.0495(15) Uani 1 1 d . . . . .
H60 H 0.2370 0.9107 0.2630 0.059 Uiso 1 1 calc R U . . .
C61 C 0.3252(4) 0.8749(3) 0.2847(3) 0.0516(15) Uani 1 1 d . . . . .
H61 H 0.3409 0.8959 0.2590 0.062 Uiso 1 1 calc R U . . .
C62 C 0.3641(4) 0.8359(3) 0.3187(3) 0.0536(16) Uani 1 1 d . . . . .
H62 H 0.4063 0.8301 0.3157 0.064 Uiso 1 1 calc R U . . .
C63 C 0.3438(3) 0.8042(2) 0.3581(3) 0.0416(12) Uani 1 1 d . . . . .
C64 C 0.1685(3) 0.8623(3) 0.3220(3) 0.0501(15) Uani 1 1 d . . . . .
H64 H 0.1589 0.8361 0.3495 0.060 Uiso 1 1 calc R U . . .
C65 C 0.1594(5) 0.9151(4) 0.3459(5) 0.107(5) Uani 1 1 d . . . . .
H65A H 0.1848 0.9172 0.3913 0.160 Uiso 1 1 calc R U . . .
H65B H 0.1121 0.9210 0.3377 0.160 Uiso 1 1 calc R U . . .
H65C H 0.1756 0.9413 0.3240 0.160 Uiso 1 1 calc R U . . .
C66 C 0.1197(4) 0.8548(2) 0.2552(3) 0.0510(15) Uani 1 1 d . . . . .
H66A H 0.1302 0.8787 0.2270 0.077 Uiso 1 1 calc R U . . .
H66B H 0.0744 0.8612 0.2537 0.077 Uiso 1 1 calc R U . . .
H66C H 0.1229 0.8195 0.2418 0.077 Uiso 1 1 calc R U . . .
C67 C 0.3828(4) 0.7576(3) 0.3893(3) 0.0600(18) Uani 1 1 d . . . . .
H67 H 0.3680 0.7465 0.4242 0.072 Uiso 1 1 calc R U . . .
C68 C 0.4587(5) 0.7677(6) 0.4168(5) 0.113(5) Uani 1 1 d . . . . .
H68A H 0.4706 0.7912 0.3891 0.170 Uiso 1 1 calc R U . . .
H68B H 0.4826 0.7353 0.4201 0.170 Uiso 1 1 calc R U . . .
H68C H 0.4708 0.7831 0.4588 0.170 Uiso 1 1 calc R U . . .
C69 C 0.3675(7) 0.7150(3) 0.3404(5) 0.089(3) Uani 1 1 d . . . . .
H69A H 0.3228 0.7015 0.3325 0.134 Uiso 1 1 calc R U . . .
H69B H 0.4003 0.6874 0.3562 0.134 Uiso 1 1 calc R U . . .
H69C H 0.3697 0.7286 0.3011 0.134 Uiso 1 1 calc R U . . .
C70 C 0.2205(3) 0.75894(18) 0.5415(2) 0.0345(11) Uani 1 1 d . . . . .
C71 C 0.1743(3) 0.7923(2) 0.5499(3) 0.0375(11) Uani 1 1 d . . . . .
C72 C 0.1643(3) 0.7898(2) 0.6073(3) 0.0411(12) Uani 1 1 d . . . . .
H72 H 0.1334 0.8122 0.6150 0.049 Uiso 1 1 calc R U . . .
C73 C 0.1994(3) 0.7547(3) 0.6529(3) 0.0463(13) Uani 1 1 d . . . . .
H73 H 0.1934 0.7538 0.6922 0.056 Uiso 1 1 calc R U . . .
C74 C 0.2430(3) 0.7209(2) 0.6415(3) 0.0485(14) Uani 1 1 d . . . . .
H74 H 0.2655 0.6963 0.6728 0.058 Uiso 1 1 calc R U . . .
C75 C 0.2551(3) 0.7219(2) 0.5849(3) 0.0415(12) Uani 1 1 d . . . . .
C76 C 0.1338(4) 0.8302(2) 0.5006(3) 0.0505(15) Uani 1 1 d . . . . .
H76 H 0.1459 0.8259 0.4624 0.061 Uiso 1 1 calc R U . . .
C77 C 0.1487(4) 0.8859(3) 0.5236(5) 0.063(2) Uani 1 1 d . . . . .
H77A H 0.1379 0.8907 0.5615 0.094 Uiso 1 1 calc R U . . .
H77B H 0.1217 0.9092 0.4905 0.094 Uiso 1 1 calc R U . . .
H77C H 0.1960 0.8932 0.5336 0.094 Uiso 1 1 calc R U . . .
C78 C 0.0594(4) 0.8187(3) 0.4816(4) 0.0638(19) Uani 1 1 d . . . . .
H78A H 0.0516 0.7821 0.4730 0.096 Uiso 1 1 calc R U . . .
H78B H 0.0343 0.8383 0.4437 0.096 Uiso 1 1 calc R U . . .
H78C H 0.0448 0.8285 0.5161 0.096 Uiso 1 1 calc R U . . .
C79 C 0.2999(4) 0.6829(3) 0.5724(4) 0.064(2) Uani 1 1 d . . . . .
H79 H 0.3123 0.6957 0.5368 0.077 Uiso 1 1 calc R U . . .
C80 C 0.3647(6) 0.6746(5) 0.6299(5) 0.103(4) Uani 1 1 d . . . . .
H80A H 0.3834 0.7079 0.6475 0.154 Uiso 1 1 calc R U . . .
H80B H 0.3969 0.6560 0.6167 0.154 Uiso 1 1 calc R U . . .
H80C H 0.3550 0.6547 0.6620 0.154 Uiso 1 1 calc R U . . .
C81 C 0.2616(7) 0.6309(3) 0.5513(8) 0.118(5) Uani 1 1 d . . . . .
H81A H 0.2505 0.6168 0.5862 0.178 Uiso 1 1 calc R U . . .
H81B H 0.2898 0.6066 0.5397 0.178 Uiso 1 1 calc R U . . .
H81C H 0.2205 0.6369 0.5149 0.178 Uiso 1 1 calc R U . . .
C82 C 0.3613(2) 0.94926(17) 0.5307(2) 0.0258(9) Uani 1 1 d . . . . .
N7 N 0.4019(2) 0.95028(15) 0.59250(18) 0.0272(8) Uani 1 1 d . . . . .
C83 C 0.4130(3) 1.0004(2) 0.6141(2) 0.0331(10) Uani 1 1 d . . . . .
H83 H 0.4389 1.0110 0.6558 0.040 Uiso 1 1 calc R U . . .
C84 C 0.3805(3) 1.03109(18) 0.5655(2) 0.0335(10) Uani 1 1 d . . . . .
H84 H 0.3799 1.0675 0.5660 0.040 Uiso 1 1 calc R U . . .
N8 N 0.3475(2) 0.99962(15) 0.51401(18) 0.0277(8) Uani 1 1 d . . . . .
C85 C 0.4387(3) 0.90818(19) 0.6304(2) 0.0332(10) Uani 1 1 d . . . . .
C86 C 0.4159(3) 0.8857(2) 0.6734(2) 0.0401(12) Uani 1 1 d . . . . .
C87 C 0.4565(4) 0.8481(3) 0.7122(3) 0.0529(16) Uani 1 1 d . . . . .
H87 H 0.4427 0.8314 0.7425 0.063 Uiso 1 1 calc R U . . .
C88 C 0.5169(4) 0.8347(3) 0.7072(3) 0.0590(18) Uani 1 1 d . . . . .
H88 H 0.5433 0.8087 0.7338 0.071 Uiso 1 1 calc R U . . .
C89 C 0.5390(4) 0.8584(3) 0.6647(3) 0.0536(15) Uani 1 1 d . . . . .
H89 H 0.5804 0.8487 0.6621 0.064 Uiso 1 1 calc R U . . .
C90 C 0.5008(3) 0.8967(2) 0.6252(3) 0.0416(12) Uani 1 1 d . . . . .
C91 C 0.3517(3) 0.9029(3) 0.6807(3) 0.0455(14) Uani 1 1 d . . . . .
H91 H 0.3250 0.9223 0.6418 0.055 Uiso 1 1 calc R U . . .
C92 C 0.3102(4) 0.8581(3) 0.6869(3) 0.0609(19) Uani 1 1 d . . . . .
H92A H 0.3320 0.8417 0.7280 0.091 Uiso 1 1 calc R U . . .
H92B H 0.3057 0.8333 0.6533 0.091 Uiso 1 1 calc R U . . .
H92C H 0.2660 0.8702 0.6834 0.091 Uiso 1 1 calc R U . . .
C93 C 0.3663(5) 0.9392(3) 0.7374(4) 0.072(2) Uani 1 1 d . . . . .
H93A H 0.3242 0.9518 0.7392 0.107 Uiso 1 1 calc R U . . .
H93B H 0.3929 0.9682 0.7326 0.107 Uiso 1 1 calc R U . . .
H93C H 0.3910 0.9207 0.7764 0.107 Uiso 1 1 calc R U . . .
C94 C 0.5257(3) 0.9236(3) 0.5787(3) 0.0547(17) Uani 1 1 d . . . . .
H94 H 0.4903 0.9487 0.5552 0.066 Uiso 1 1 calc R U . . .
C95 C 0.5348(6) 0.8897(4) 0.5311(5) 0.100(4) Uani 1 1 d . . . . .
H95A H 0.5584 0.9081 0.5081 0.149 Uiso 1 1 calc R U . . .
H95B H 0.4912 0.8786 0.5015 0.149 Uiso 1 1 calc R U . . .
H95C H 0.5609 0.8597 0.5520 0.149 Uiso 1 1 calc R U . . .
C96 C 0.5882(6) 0.9548(4) 0.6118(4) 0.080(3) Uani 1 1 d . . . . .
H96A H 0.6238 0.9321 0.6378 0.120 Uiso 1 1 calc R U . . .
H96B H 0.5789 0.9807 0.6386 0.120 Uiso 1 1 calc R U . . .
H96C H 0.6022 0.9717 0.5802 0.120 Uiso 1 1 calc R U . . .
C97 C 0.3114(3) 1.01772(17) 0.4512(2) 0.0284(9) Uani 1 1 d . . . . .
C98 C 0.2450(3) 1.03330(18) 0.4358(2) 0.0325(10) Uani 1 1 d . . . . .
C99 C 0.2129(3) 1.0534(2) 0.3761(3) 0.0378(11) Uani 1 1 d . . . . .
H99 H 0.1683 1.0651 0.3644 0.045 Uiso 1 1 calc R U . . .
C100 C 0.2447(3) 1.0568(2) 0.3332(3) 0.0401(11) Uani 1 1 d . . . . .
H100 H 0.2216 1.0705 0.2924 0.048 Uiso 1 1 calc R U . . .
C101 C 0.3101(3) 1.0405(2) 0.3495(3) 0.0365(11) Uani 1 1 d . . . . .
H101 H 0.3311 1.0426 0.3194 0.044 Uiso 1 1 calc R U . . .
C102 C 0.3456(3) 1.02087(18) 0.4098(2) 0.0314(10) Uani 1 1 d . . . . .
C103 C 0.2097(3) 1.0290(2) 0.4825(3) 0.0421(12) Uani 1 1 d . . . . .
H103 H 0.2312 1.0005 0.5125 0.051 Uiso 1 1 calc R U . . .
C104 C 0.1361(3) 1.0164(2) 0.4506(3) 0.0465(13) Uani 1 1 d . . . . .
H10A H 0.1176 1.0075 0.4827 0.070 Uiso 1 1 calc R U . . .
H10B H 0.1308 0.9874 0.4218 0.070 Uiso 1 1 calc R U . . .
H10C H 0.1125 1.0463 0.4268 0.070 Uiso 1 1 calc R U . . .
C105 C 0.2168(4) 1.0775(4) 0.5205(5) 0.083(3) Uani 1 1 d . . . . .
H10D H 0.2636 1.0825 0.5473 0.125 Uiso 1 1 calc R U . . .
H10E H 0.1899 1.0748 0.5470 0.125 Uiso 1 1 calc R U . . .
H10F H 0.2013 1.1067 0.4918 0.125 Uiso 1 1 calc R U . . .
C106 C 0.4180(3) 1.0069(2) 0.4285(2) 0.0339(10) Uani 1 1 d . . . . .
H106 H 0.4286 0.9825 0.4647 0.041 Uiso 1 1 calc R U . . .
C107 C 0.4344(3) 0.9795(3) 0.3766(3) 0.0483(14) Uani 1 1 d . . . . .
H10G H 0.4040 0.9504 0.3609 0.072 Uiso 1 1 calc R U . . .
H10H H 0.4804 0.9670 0.3937 0.072 Uiso 1 1 calc R U . . .
H10I H 0.4292 1.0033 0.3420 0.072 Uiso 1 1 calc R U . . .
C108 C 0.4629(3) 1.0534(2) 0.4525(3) 0.0427(12) Uani 1 1 d . . . . .
H10J H 0.4524 1.0792 0.4190 0.064 Uiso 1 1 calc R U . . .
H10K H 0.5096 1.0430 0.4647 0.064 Uiso 1 1 calc R U . . .
H10L H 0.4556 1.0679 0.4891 0.064 Uiso 1 1 calc R U . . .
Sn1 Sn 0.06664(2) 0.88893(2) 0.75513(2) 0.02578(6) Uani 1 1 d . . . . .
Br3 Br 0.07558(3) 0.79007(2) 0.74740(3) 0.04334(14) Uani 1 1 d . . . . .
Br4 Br 0.05878(3) 0.98719(2) 0.76533(2) 0.03438(11) Uani 1 1 d . . . . .
Br5 Br 0.08905(3) 0.88180(2) 0.87624(2) 0.03231(11) Uani 1 1 d . . . . .
Br6 Br 0.04016(4) 0.89530(3) 0.63450(3) 0.04951(16) Uani 1 1 d . . . . .
Br7 Br -0.06113(3) 0.88091(2) 0.73079(3) 0.04213(13) Uani 1 1 d . . . . .
Br8 Br 0.19361(3) 0.89490(3) 0.77988(3) 0.04469(14) Uani 1 1 d . . . . .
O201 O 0.0926(4) 1.0868(6) 0.2337(4) 0.140(4) Uani 1 1 d . U . . .
C201 C 0.0633(15) 1.1362(13) 0.2440(15) 0.31(2) Uani 1 1 d . U . . .
H20A H 0.0452 1.1577 0.2057 0.373 Uiso 1 1 calc R U . . .
H20B H 0.0929 1.1562 0.2803 0.373 Uiso 1 1 calc R U . . .
C202 C 0.0031(13) 1.1008(14) 0.2603(13) 0.29(2) Uani 1 1 d . U . . .
H20C H 0.0106 1.1043 0.3057 0.344 Uiso 1 1 calc R U . . .
H20D H -0.0413 1.1152 0.2360 0.344 Uiso 1 1 calc R U . . .
C203 C 0.0033(15) 1.0405(13) 0.2436(12) 0.264(18) Uani 1 1 d . U . . .
H20E H 0.0115 1.0191 0.2816 0.316 Uiso 1 1 calc R U . . .
H20F H -0.0397 1.0303 0.2109 0.316 Uiso 1 1 calc R U . . .
C204 C 0.0599(11) 1.0353(8) 0.2192(8) 0.169(9) Uani 1 1 d . U . . .
H20G H 0.0911 1.0077 0.2415 0.202 Uiso 1 1 calc R U . . .
H20H H 0.0428 1.0283 0.1733 0.202 Uiso 1 1 calc R U . . .


_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_site_symmetry_2
_geom_bond_publ_flag
P1 C1 1.847(5) . ?
P1 P2 2.0955(17) . ?
P1 Br1 2.4434(14) . ?
P2 C28 1.845(5) . ?
P3 C55 1.861(5) . ?
P3 P4 2.1112(16) . ?
P3 Br2 2.3669(14) . ?
P4 C82 1.821(5) . ?
C1 N2 1.355(6) . ?
C1 N1 1.358(6) . ?
N1 C2 1.391(6) . ?
N1 C4 1.448(6) . ?
C2 C3 1.347(7) . ?
C2 H2 0.9500 . ?
C3 N2 1.371(6) . ?
C3 H3 0.9500 . ?
N2 C16 1.453(6) . ?
C4 C9 1.396(7) . ?
C4 C5 1.408(8) . ?
C5 C6 1.400(8) . ?
C5 C10 1.511(8) . ?
C6 C7 1.358(10) . ?
C6 H6 0.9500 . ?
C7 C8 1.366(11) . ?
C7 H7 0.9500 . ?
C8 C9 1.407(8) . ?
C8 H8 0.9500 . ?
C9 C13 1.489(9) . ?
C10 C12 1.515(8) . ?
C10 C11 1.516(9) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C15 1.537(8) . ?
C13 C14 1.550(9) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.397(8) . ?
C16 C21 1.398(8) . ?
C17 C18 1.395(8) . ?
C17 C22 1.515(10) . ?
C18 C19 1.367(12) . ?
C18 H18 0.9500 . ?
C19 C20 1.367(12) . ?
C19 H19 0.9500 . ?
C20 C21 1.399(9) . ?
C20 H20 0.9500 . ?
C21 C25 1.519(10) . ?
C22 C24 1.522(9) . ?
C22 C23 1.546(9) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.513(10) . ?
C25 C27 1.527(10) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 N3 1.360(6) . ?
C28 N4 1.366(5) . ?
N3 C29 1.379(6) . ?
N3 C31 1.443(6) . ?
C29 C30 1.335(7) . ?
C29 H29 0.9500 . ?
C30 N4 1.383(6) . ?
C30 H30 0.9500 . ?
N4 C43 1.441(6) . ?
C31 C36 1.389(7) . ?
C31 C32 1.399(7) . ?
C32 C33 1.382(7) . ?
C32 C37 1.526(8) . ?
C33 C34 1.389(9) . ?
C33 H33 0.9500 . ?
C34 C35 1.374(9) . ?
C34 H34 0.9500 . ?
C35 C36 1.405(7) . ?
C35 H35 0.9500 . ?
C36 C40 1.512(8) . ?
C37 C38 1.514(10) . ?
C37 C39 1.532(8) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.526(8) . ?
C40 C42 1.547(9) . ?
C40 H40 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.396(8) . ?
C43 C48 1.403(7) . ?
C44 C45 1.400(8) . ?
C44 C49 1.511(8) . ?
C45 C46 1.390(9) . ?
C45 H45 0.9500 . ?
C46 C47 1.379(10) . ?
C46 H46 0.9500 . ?
C47 C48 1.394(7) . ?
C47 H47 0.9500 . ?
C48 C52 1.497(8) . ?
C49 C50 1.526(10) . ?
C49 C51 1.544(9) . ?
C49 H49 1.0000 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.508(8) . ?
C52 C54 1.540(8) . ?
C52 H52 1.0000 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 N6 1.340(6) . ?
C55 N5 1.361(6) . ?
N5 C56 1.369(7) . ?
N5 C58 1.457(7) . ?
C56 C57 1.361(9) . ?
C56 H56 0.9500 . ?
C57 N6 1.379(7) . ?
C57 H57 0.9500 . ?
N6 C70 1.466(7) . ?
C58 C59 1.396(8) . ?
C58 C63 1.411(8) . ?
C59 C60 1.384(9) . ?
C59 C64 1.524(9) . ?
C60 C61 1.370(11) . ?
C60 H60 0.9500 . ?
C61 C62 1.366(11) . ?
C61 H61 0.9500 . ?
C62 C63 1.401(9) . ?
C62 H62 0.9500 . ?
C63 C67 1.503(9) . ?
C64 C66 1.513(8) . ?
C64 C65 1.523(10) . ?
C64 H64 1.0000 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C69 1.522(11) . ?
C67 C68 1.546(14) . ?
C67 H67 1.0000 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 C71 1.390(8) . ?
C70 C75 1.391(8) . ?
C71 C72 1.401(7) . ?
C71 C76 1.512(8) . ?
C72 C73 1.385(9) . ?
C72 H72 0.9500 . ?
C73 C74 1.381(10) . ?
C73 H73 0.9500 . ?
C74 C75 1.404(9) . ?
C74 H74 0.9500 . ?
C75 C79 1.500(10) . ?
C76 C78 1.530(11) . ?
C76 C77 1.541(10) . ?
C76 H76 1.0000 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 C80 1.542(13) . ?
C79 C81 1.570(13) . ?
C79 H79 1.0000 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 N7 1.361(6) . ?
C82 N8 1.371(6) . ?
N7 C83 1.388(6) . ?
N7 C85 1.444(6) . ?
C83 C84 1.339(8) . ?
C83 H83 0.9500 . ?
C84 N8 1.395(6) . ?
C84 H84 0.9500 . ?
N8 C97 1.437(6) . ?
C85 C86 1.378(8) . ?
C85 C90 1.419(8) . ?
C86 C87 1.394(9) . ?
C86 C91 1.522(10) . ?
C87 C88 1.392(11) . ?
C87 H87 0.9500 . ?
C88 C89 1.373(11) . ?
C88 H88 0.9500 . ?
C89 C90 1.395(9) . ?
C89 H89 0.9500 . ?
C90 C94 1.521(9) . ?
C91 C92 1.510(8) . ?
C91 C93 1.538(8) . ?
C91 H91 1.0000 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 C95 1.467(11) . ?
C94 C96 1.518(12) . ?
C94 H94 1.0000 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 C102 1.395(7) . ?
C97 C98 1.404(7) . ?
C98 C99 1.383(8) . ?
C98 C103 1.522(7) . ?
C99 C100 1.385(8) . ?
C99 H99 0.9500 . ?
C100 C101 1.388(8) . ?
C100 H100 0.9500 . ?
C101 C102 1.402(7) . ?
C101 H101 0.9500 . ?
C102 C106 1.507(7) . ?
C103 C105 1.511(9) . ?
C103 C104 1.522(8) . ?
C103 H103 1.0000 . ?
C104 H10A 0.9800 . ?
C104 H10B 0.9800 . ?
C104 H10C 0.9800 . ?
C105 H10D 0.9800 . ?
C105 H10E 0.9800 . ?
C105 H10F 0.9800 . ?
C106 C108 1.525(8) . ?
C106 C107 1.529(7) . ?
C106 H106 1.0000 . ?
C107 H10G 0.9800 . ?
C107 H10H 0.9800 . ?
C107 H10I 0.9800 . ?
C108 H10J 0.9800 . ?
C108 H10K 0.9800 . ?
C108 H10L 0.9800 . ?
Sn1 Br4 2.5878(5) . ?
Sn1 Br8 2.5906(7) . ?
Sn1 Br6 2.5989(6) . ?
Sn1 Br3 2.5999(6) . ?
Sn1 Br7 2.6128(7) . ?
Sn1 Br5 2.6268(6) . ?
O201 C201 1.49(3) . ?
O201 C204 1.50(2) . ?
C201 C202 1.74(4) . ?
C201 H20A 0.9900 . ?
C201 H20B 0.9900 . ?
C202 C203 1.62(4) . ?
C202 H20C 0.9900 . ?
C202 H20D 0.9900 . ?
C203 C204 1.52(3) . ?
C203 H20E 0.9900 . ?
C203 H20F 0.9900 . ?
C204 H20G 0.9900 . ?
C204 H20H 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 P1 P2 100.99(16) . . ?
C1 P1 Br1 93.02(15) . . ?
P2 P1 Br1 109.29(6) . . ?
C28 P2 P1 96.39(16) . . ?
C55 P3 P4 100.85(15) . . ?
C55 P3 Br2 91.93(15) . . ?
P4 P3 Br2 111.76(7) . . ?
C82 P4 P3 98.16(14) . . ?
N2 C1 N1 105.8(4) . . ?
N2 C1 P1 119.1(3) . . ?
N1 C1 P1 134.8(3) . . ?
C1 N1 C2 109.4(4) . . ?
C1 N1 C4 127.2(4) . . ?
C2 N1 C4 123.0(4) . . ?
C3 C2 N1 107.1(4) . . ?
C3 C2 H2 126.4 . . ?
N1 C2 H2 126.4 . . ?
C2 C3 N2 107.3(4) . . ?
C2 C3 H3 126.4 . . ?
N2 C3 H3 126.4 . . ?
C1 N2 C3 110.4(4) . . ?
C1 N2 C16 124.0(4) . . ?
C3 N2 C16 124.8(4) . . ?
C9 C4 C5 123.6(5) . . ?
C9 C4 N1 118.6(5) . . ?
C5 C4 N1 117.8(5) . . ?
C6 C5 C4 116.0(5) . . ?
C6 C5 C10 121.4(6) . . ?
C4 C5 C10 122.6(5) . . ?
C7 C6 C5 122.1(6) . . ?
C7 C6 H6 119.0 . . ?
C5 C6 H6 119.0 . . ?
C6 C7 C8 120.5(6) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
C7 C8 C9 121.7(6) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 H8 119.1 . . ?
C4 C9 C8 116.0(6) . . ?
C4 C9 C13 123.4(5) . . ?
C8 C9 C13 120.5(5) . . ?
C5 C10 C12 110.5(5) . . ?
C5 C10 C11 113.0(5) . . ?
C12 C10 C11 110.6(5) . . ?
C5 C10 H10 107.5 . . ?
C12 C10 H10 107.5 . . ?
C11 C10 H10 107.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 C15 109.7(6) . . ?
C9 C13 C14 113.2(6) . . ?
C15 C13 C14 110.0(6) . . ?
C9 C13 H13 107.9 . . ?
C15 C13 H13 107.9 . . ?
C14 C13 H13 107.9 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 124.6(5) . . ?
C17 C16 N2 116.1(5) . . ?
C21 C16 N2 119.3(5) . . ?
C18 C17 C16 115.5(6) . . ?
C18 C17 C22 121.2(6) . . ?
C16 C17 C22 123.2(5) . . ?
C19 C18 C17 121.8(7) . . ?
C19 C18 H18 119.1 . . ?
C17 C18 H18 119.1 . . ?
C18 C19 C20 120.8(6) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C19 C20 C21 121.4(7) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 H20 119.3 . . ?
C16 C21 C20 115.8(6) . . ?
C16 C21 C25 122.9(5) . . ?
C20 C21 C25 121.1(6) . . ?
C17 C22 C24 110.1(5) . . ?
C17 C22 C23 112.0(6) . . ?
C24 C22 C23 111.7(6) . . ?
C17 C22 H22 107.6 . . ?
C24 C22 H22 107.6 . . ?
C23 C22 H22 107.6 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C21 112.2(7) . . ?
C26 C25 C27 111.1(7) . . ?
C21 C25 C27 109.4(6) . . ?
C26 C25 H25 108.0 . . ?
C21 C25 H25 108.0 . . ?
C27 C25 H25 108.0 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N3 C28 N4 105.6(4) . . ?
N3 C28 P2 135.4(3) . . ?
N4 C28 P2 118.4(3) . . ?
C28 N3 C29 109.3(4) . . ?
C28 N3 C31 127.0(4) . . ?
C29 N3 C31 123.1(4) . . ?
C30 C29 N3 108.4(4) . . ?
C30 C29 H29 125.8 . . ?
N3 C29 H29 125.8 . . ?
C29 C30 N4 106.9(4) . . ?
C29 C30 H30 126.5 . . ?
N4 C30 H30 126.5 . . ?
C28 N4 C30 109.8(4) . . ?
C28 N4 C43 124.4(4) . . ?
C30 N4 C43 125.8(4) . . ?
C36 C31 C32 123.5(4) . . ?
C36 C31 N3 118.6(5) . . ?
C32 C31 N3 117.6(4) . . ?
C33 C32 C31 117.2(5) . . ?
C33 C32 C37 120.2(5) . . ?
C31 C32 C37 122.5(4) . . ?
C32 C33 C34 121.1(5) . . ?
C32 C33 H33 119.4 . . ?
C34 C33 H33 119.4 . . ?
C35 C34 C33 120.3(5) . . ?
C35 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C34 C35 C36 120.9(5) . . ?
C34 C35 H35 119.6 . . ?
C36 C35 H35 119.6 . . ?
C31 C36 C35 116.9(5) . . ?
C31 C36 C40 123.6(4) . . ?
C35 C36 C40 119.5(5) . . ?
C38 C37 C32 112.0(5) . . ?
C38 C37 C39 111.2(6) . . ?
C32 C37 C39 109.9(5) . . ?
C38 C37 H37 107.9 . . ?
C32 C37 H37 107.9 . . ?
C39 C37 H37 107.9 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C36 C40 C41 113.5(5) . . ?
C36 C40 C42 109.6(5) . . ?
C41 C40 C42 109.8(6) . . ?
C36 C40 H40 107.9 . . ?
C41 C40 H40 107.9 . . ?
C42 C40 H40 107.9 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 C48 123.9(5) . . ?
C44 C43 N4 118.1(5) . . ?
C48 C43 N4 118.0(5) . . ?
C43 C44 C45 117.3(5) . . ?
C43 C44 C49 122.9(5) . . ?
C45 C44 C49 119.7(6) . . ?
C46 C45 C44 120.0(6) . . ?
C46 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C47 C46 C45 120.7(5) . . ?
C47 C46 H46 119.7 . . ?
C45 C46 H46 119.7 . . ?
C46 C47 C48 121.8(6) . . ?
C46 C47 H47 119.1 . . ?
C48 C47 H47 119.1 . . ?
C47 C48 C43 115.9(5) . . ?
C47 C48 C52 121.2(5) . . ?
C43 C48 C52 122.7(5) . . ?
C44 C49 C50 113.5(6) . . ?
C44 C49 C51 108.5(5) . . ?
C50 C49 C51 110.5(6) . . ?
C44 C49 H49 108.0 . . ?
C50 C49 H49 108.0 . . ?
C51 C49 H49 108.0 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C48 C52 C53 115.4(5) . . ?
C48 C52 C54 109.2(5) . . ?
C53 C52 C54 108.6(5) . . ?
C48 C52 H52 107.8 . . ?
C53 C52 H52 107.8 . . ?
C54 C52 H52 107.8 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N6 C55 N5 106.5(4) . . ?
N6 C55 P3 119.2(3) . . ?
N5 C55 P3 134.0(4) . . ?
C55 N5 C56 109.1(4) . . ?
C55 N5 C58 127.9(4) . . ?
C56 N5 C58 122.5(4) . . ?
C57 C56 N5 107.8(5) . . ?
C57 C56 H56 126.1 . . ?
N5 C56 H56 126.1 . . ?
C56 C57 N6 106.2(5) . . ?
C56 C57 H57 126.9 . . ?
N6 C57 H57 126.9 . . ?
C55 N6 C57 110.3(4) . . ?
C55 N6 C70 125.9(4) . . ?
C57 N6 C70 123.6(4) . . ?
C59 C58 C63 123.1(5) . . ?
C59 C58 N5 118.5(5) . . ?
C63 C58 N5 118.3(5) . . ?
C60 C59 C58 117.2(6) . . ?
C60 C59 C64 119.6(6) . . ?
C58 C59 C64 123.1(5) . . ?
C61 C60 C59 121.5(6) . . ?
C61 C60 H60 119.3 . . ?
C59 C60 H60 119.3 . . ?
C62 C61 C60 120.3(6) . . ?
C62 C61 H61 119.9 . . ?
C60 C61 H61 119.9 . . ?
C61 C62 C63 122.2(7) . . ?
C61 C62 H62 118.9 . . ?
C63 C62 H62 118.9 . . ?
C62 C63 C58 115.5(6) . . ?
C62 C63 C67 122.0(6) . . ?
C58 C63 C67 122.3(6) . . ?
C66 C64 C65 110.1(6) . . ?
C66 C64 C59 110.6(5) . . ?
C65 C64 C59 111.3(7) . . ?
C66 C64 H64 108.3 . . ?
C65 C64 H64 108.3 . . ?
C59 C64 H64 108.3 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C63 C67 C69 108.1(6) . . ?
C63 C67 C68 112.3(8) . . ?
C69 C67 C68 109.7(8) . . ?
C63 C67 H67 108.9 . . ?
C69 C67 H67 108.9 . . ?
C68 C67 H67 108.9 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C71 C70 C75 124.3(5) . . ?
C71 C70 N6 117.3(5) . . ?
C75 C70 N6 118.3(5) . . ?
C70 C71 C72 117.5(5) . . ?
C70 C71 C76 123.8(5) . . ?
C72 C71 C76 118.7(5) . . ?
C73 C72 C71 120.2(6) . . ?
C73 C72 H72 119.9 . . ?
C71 C72 H72 119.9 . . ?
C74 C73 C72 120.3(5) . . ?
C74 C73 H73 119.8 . . ?
C72 C73 H73 119.8 . . ?
C73 C74 C75 121.8(5) . . ?
C73 C74 H74 119.1 . . ?
C75 C74 H74 119.1 . . ?
C70 C75 C74 115.8(6) . . ?
C70 C75 C79 123.5(6) . . ?
C74 C75 C79 120.6(6) . . ?
C71 C76 C78 110.1(6) . . ?
C71 C76 C77 111.8(6) . . ?
C78 C76 C77 110.3(6) . . ?
C71 C76 H76 108.2 . . ?
C78 C76 H76 108.2 . . ?
C77 C76 H76 108.2 . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C76 C78 H78A 109.5 . . ?
C76 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C76 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C75 C79 C80 112.4(8) . . ?
C75 C79 C81 110.0(7) . . ?
C80 C79 C81 110.6(9) . . ?
C75 C79 H79 107.9 . . ?
C80 C79 H79 107.9 . . ?
C81 C79 H79 107.9 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C79 C81 H81A 109.5 . . ?
C79 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C79 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
N7 C82 N8 105.1(4) . . ?
N7 C82 P4 135.1(4) . . ?
N8 C82 P4 119.2(3) . . ?
C82 N7 C83 110.4(4) . . ?
C82 N7 C85 127.6(4) . . ?
C83 N7 C85 121.3(4) . . ?
C84 C83 N7 107.5(4) . . ?
C84 C83 H83 126.2 . . ?
N7 C83 H83 126.2 . . ?
C83 C84 N8 107.1(4) . . ?
C83 C84 H84 126.4 . . ?
N8 C84 H84 126.4 . . ?
C82 N8 C84 109.9(4) . . ?
C82 N8 C97 125.1(4) . . ?
C84 N8 C97 124.6(4) . . ?
C86 C85 C90 124.2(5) . . ?
C86 C85 N7 119.3(5) . . ?
C90 C85 N7 116.1(5) . . ?
C85 C86 C87 116.5(6) . . ?
C85 C86 C91 121.8(5) . . ?
C87 C86 C91 121.6(6) . . ?
C88 C87 C86 120.9(6) . . ?
C88 C87 H87 119.5 . . ?
C86 C87 H87 119.5 . . ?
C89 C88 C87 121.4(6) . . ?
C89 C88 H88 119.3 . . ?
C87 C88 H88 119.3 . . ?
C88 C89 C90 120.2(7) . . ?
C88 C89 H89 119.9 . . ?
C90 C89 H89 119.9 . . ?
C89 C90 C85 116.8(6) . . ?
C89 C90 C94 120.3(6) . . ?
C85 C90 C94 122.9(5) . . ?
C92 C91 C86 111.9(6) . . ?
C92 C91 C93 110.3(5) . . ?
C86 C91 C93 111.0(6) . . ?
C92 C91 H91 107.8 . . ?
C86 C91 H91 107.8 . . ?
C93 C91 H91 107.8 . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C91 C93 H93A 109.5 . . ?
C91 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C91 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C95 C94 C96 110.9(7) . . ?
C95 C94 C90 114.2(7) . . ?
C96 C94 C90 112.2(5) . . ?
C95 C94 H94 106.3 . . ?
C96 C94 H94 106.3 . . ?
C90 C94 H94 106.3 . . ?
C94 C95 H95A 109.5 . . ?
C94 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C94 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C94 C96 H96A 109.5 . . ?
C94 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C94 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C102 C97 C98 123.8(5) . . ?
C102 C97 N8 117.6(5) . . ?
C98 C97 N8 118.5(4) . . ?
C99 C98 C97 117.0(5) . . ?
C99 C98 C103 121.1(5) . . ?
C97 C98 C103 121.8(5) . . ?
C98 C99 C100 121.2(5) . . ?
C98 C99 H99 119.4 . . ?
C100 C99 H99 119.4 . . ?
C99 C100 C101 120.5(5) . . ?
C99 C100 H100 119.8 . . ?
C101 C100 H100 119.8 . . ?
C100 C101 C102 120.8(5) . . ?
C100 C101 H101 119.6 . . ?
C102 C101 H101 119.6 . . ?
C97 C102 C101 116.7(5) . . ?
C97 C102 C106 122.9(5) . . ?
C101 C102 C106 120.3(5) . . ?
C105 C103 C104 108.9(6) . . ?
C105 C103 C98 111.5(5) . . ?
C104 C103 C98 112.5(5) . . ?
C105 C103 H103 107.9 . . ?
C104 C103 H103 107.9 . . ?
C98 C103 H103 107.9 . . ?
C103 C104 H10A 109.5 . . ?
C103 C104 H10B 109.5 . . ?
H10A C104 H10B 109.5 . . ?
C103 C104 H10C 109.5 . . ?
H10A C104 H10C 109.5 . . ?
H10B C104 H10C 109.5 . . ?
C103 C105 H10D 109.5 . . ?
C103 C105 H10E 109.5 . . ?
H10D C105 H10E 109.5 . . ?
C103 C105 H10F 109.5 . . ?
H10D C105 H10F 109.5 . . ?
H10E C105 H10F 109.5 . . ?
C102 C106 C108 111.5(4) . . ?
C102 C106 C107 113.7(5) . . ?
C108 C106 C107 110.8(5) . . ?
C102 C106 H106 106.8 . . ?
C108 C106 H106 106.8 . . ?
C107 C106 H106 106.8 . . ?
C106 C107 H10G 109.5 . . ?
C106 C107 H10H 109.5 . . ?
H10G C107 H10H 109.5 . . ?
C106 C107 H10I 109.5 . . ?
H10G C107 H10I 109.5 . . ?
H10H C107 H10I 109.5 . . ?
C106 C108 H10J 109.5 . . ?
C106 C108 H10K 109.5 . . ?
H10J C108 H10K 109.5 . . ?
C106 C108 H10L 109.5 . . ?
H10J C108 H10L 109.5 . . ?
H10K C108 H10L 109.5 . . ?
Br4 Sn1 Br8 91.11(2) . . ?
Br4 Sn1 Br6 92.00(2) . . ?
Br8 Sn1 Br6 91.93(2) . . ?
Br4 Sn1 Br3 178.82(2) . . ?
Br8 Sn1 Br3 88.62(2) . . ?
Br6 Sn1 Br3 89.15(2) . . ?
Br4 Sn1 Br7 90.01(2) . . ?
Br8 Sn1 Br7 178.82(3) . . ?
Br6 Sn1 Br7 88.42(3) . . ?
Br3 Sn1 Br7 90.26(2) . . ?
Br4 Sn1 Br5 88.232(17) . . ?
Br8 Sn1 Br5 90.02(2) . . ?
Br6 Sn1 Br5 178.03(3) . . ?
Br3 Sn1 Br5 90.62(2) . . ?
Br7 Sn1 Br5 89.62(2) . . ?
C201 O201 C204 128.1(18) . . ?
O201 C201 C202 88(2) . . ?
O201 C201 H20A 114.0 . . ?
C202 C201 H20A 114.0 . . ?
O201 C201 H20B 114.0 . . ?
C202 C201 H20B 114.0 . . ?
H20A C201 H20B 111.2 . . ?
C203 C202 C201 113.6(16) . . ?
C203 C202 H20C 108.8 . . ?
C201 C202 H20C 108.8 . . ?
C203 C202 H20D 108.8 . . ?
C201 C202 H20D 108.8 . . ?
H20C C202 H20D 107.7 . . ?
C204 C203 C202 104.1(17) . . ?
C204 C203 H20E 110.9 . . ?
C202 C203 H20E 110.9 . . ?
C204 C203 H20F 110.9 . . ?
C202 C203 H20F 110.9 . . ?
H20E C203 H20F 109.0 . . ?
O201 C204 C203 102.5(17) . . ?
O201 C204 H20G 111.3 . . ?
C203 C204 H20G 111.3 . . ?
O201 C204 H20H 111.3 . . ?
C203 C204 H20H 111.3 . . ?
H20G C204 H20H 109.2 . . ?

_refine_diff_density_max         1.294
_refine_diff_density_min         -0.877
_refine_diff_density_rms         0.071

_shelxl_version_number           2013-4


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_solvent_exptl_crystal_recrystallization_method THF
####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1480953'
_audit_update_record             
;
2016-05-19 deposited with the CCDC.
2016-07-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 [P2(IPr)2][BArF]
;
_contact_author_fax              '+44 1865 272690'
_chemical_name_common            .
_chemical_melting_point          .
_chemical_formula_moiety         'C54 H72 N4 P2, C32 H12 B F24'
_chemical_formula_sum            'C86 H84 B F24 N4 P2'
_chemical_formula_weight         1702.32

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.6812(2)
_cell_length_b                   17.0730(3)
_cell_length_c                   20.7995(4)
_cell_angle_alpha                81.712(2)
_cell_angle_beta                 74.258(2)
_cell_angle_gamma                86.832(2)
_cell_volume                     4288.43(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    40197
_cell_measurement_theta_min      3.6200
_cell_measurement_theta_max      76.0750

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_F_000             1758
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.317
_shelx_estimated_absorpt_T_min   0.779
_shelx_estimated_absorpt_T_max   0.880
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.83964
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4102
_diffrn_reflns_number            84078
_diffrn_reflns_av_unetI/netI     0.0179
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.200
_diffrn_reflns_theta_max         76.364
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             17780
_reflns_number_gt                15643
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_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.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'WinGX (Farrugia, 2005)'
_computing_publication_material  'XCIF (Sheldrick, 2001)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0620P)²+3.0090P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     .
_atom_sites_solution_secondary   .
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17780
_refine_ls_number_parameters     1080
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0507
_refine_ls_wR_factor_ref         0.1378
_refine_ls_wR_factor_gt          0.1318
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
P1 P 0.24153(4) 0.75303(3) 0.22041(3) 0.03762(12) Uani 1 1 d . . . . .
P2 P 0.35700(4) 0.80404(3) 0.25768(2) 0.03151(11) Uani 1 1 d . . . . .
C1 C 0.32387(13) 0.70313(10) 0.15323(8) 0.0258(3) Uani 1 1 d . . . . .
N1 N 0.43326(11) 0.69291(9) 0.12654(7) 0.0284(3) Uani 1 1 d . . . . .
C2 C 0.45243(16) 0.65011(12) 0.07262(10) 0.0376(4) Uani 1 1 d . . . . .
H2 H 0.5219 0.6353 0.0457 0.045 Uiso 1 1 calc R U . . .
C3 C 0.35415(15) 0.63351(12) 0.06550(10) 0.0363(4) Uani 1 1 d . . . . .
H3 H 0.3413 0.6046 0.0327 0.044 Uiso 1 1 calc R U . . .
N2 N 0.27550(12) 0.66612(9) 0.11469(7) 0.0293(3) Uani 1 1 d . . . . .
C4 C 0.51990(13) 0.71560(10) 0.15280(8) 0.0258(3) Uani 1 1 d . . . . .
C5 C 0.56376(13) 0.79072(10) 0.12977(9) 0.0281(3) Uani 1 1 d . . . . .
C6 C 0.64794(15) 0.81029(12) 0.15566(11) 0.0379(4) Uani 1 1 d . . . . .
H6 H 0.6815 0.8604 0.1408 0.045 Uiso 1 1 calc R U . . .
C7 C 0.68288(16) 0.75727(14) 0.20279(12) 0.0446(5) Uani 1 1 d . . . . .
H7 H 0.7394 0.7718 0.2205 0.053 Uiso 1 1 calc R U . . .
C8 C 0.63692(17) 0.68362(13) 0.22439(11) 0.0413(4) Uani 1 1 d . . . . .
H8 H 0.6620 0.6483 0.2570 0.050 Uiso 1 1 calc R U . . .
C9 C 0.55438(15) 0.66014(11) 0.19920(9) 0.0320(4) Uani 1 1 d . . . . .
C10 C 0.52139(16) 0.84900(12) 0.08003(10) 0.0367(4) Uani 1 1 d . . . . .
H10 H 0.4433 0.8360 0.0854 0.044 Uiso 1 1 calc R U . . .
C11 C 0.5238(2) 0.93455(13) 0.09319(13) 0.0569(6) Uani 1 1 d . . . . .
H11A H 0.4885 0.9382 0.1408 0.085 Uiso 1 1 calc R U . . .
H11B H 0.4844 0.9688 0.0651 0.085 Uiso 1 1 calc R U . . .
H11C H 0.5999 0.9515 0.0821 0.085 Uiso 1 1 calc R U . . .
C12 C 0.5849(2) 0.84077(16) 0.00741(12) 0.0597(7) Uani 1 1 d . . . . .
H12A H 0.6621 0.8530 0.0006 0.090 Uiso 1 1 calc R U . . .
H12B H 0.5540 0.8776 -0.0237 0.090 Uiso 1 1 calc R U . . .
H12C H 0.5794 0.7864 -0.0012 0.090 Uiso 1 1 calc R U . . .
C13 C 0.50522(18) 0.57747(12) 0.21996(11) 0.0426(5) Uani 1 1 d . . . . .
H13 H 0.4517 0.5734 0.1931 0.051 Uiso 1 1 calc R U . . .
C14 C 0.4438(3) 0.56342(17) 0.29314(16) 0.0787(10) Uani 1 1 d . . . . .
H14A H 0.4107 0.5110 0.3035 0.118 Uiso 1 1 calc R U . . .
H14B H 0.3861 0.6040 0.3028 0.118 Uiso 1 1 calc R U . . .
H14C H 0.4944 0.5661 0.3209 0.118 Uiso 1 1 calc R U . . .
C15 C 0.5929(2) 0.51498(14) 0.20239(15) 0.0582(6) Uani 1 1 d . . . . .
H15A H 0.6511 0.5214 0.2239 0.087 Uiso 1 1 calc R U . . .
H15B H 0.6235 0.5205 0.1534 0.087 Uiso 1 1 calc R U . . .
H15C H 0.5611 0.4624 0.2184 0.087 Uiso 1 1 calc R U . . .
C16 C 0.15878(14) 0.66327(11) 0.12236(9) 0.0300(4) Uani 1 1 d . . . . .
C17 C 0.10935(16) 0.72908(11) 0.09281(10) 0.0345(4) Uani 1 1 d . . . . .
C18 C -0.00367(17) 0.72517(14) 0.10174(11) 0.0433(5) Uani 1 1 d . . . . .
H18 H -0.0413 0.7688 0.0836 0.052 Uiso 1 1 calc R U . . .
C19 C -0.06128(16) 0.65897(15) 0.13647(11) 0.0461(5) Uani 1 1 d . . . . .
H19 H -0.1380 0.6576 0.1418 0.055 Uiso 1 1 calc R U . . .
C20 C -0.00929(16) 0.59491(14) 0.16343(10) 0.0416(5) Uani 1 1 d . . . . .
H20 H -0.0506 0.5498 0.1868 0.050 Uiso 1 1 calc R U . . .
C21 C 0.10323(16) 0.59492(12) 0.15713(9) 0.0347(4) Uani 1 1 d . . . . .
C22 C 0.17503(18) 0.79928(12) 0.05088(11) 0.0421(5) Uani 1 1 d . . . . .
H22 H 0.2401 0.8037 0.0685 0.051 Uiso 1 1 calc R U . . .
C23 C 0.1110(3) 0.87756(16) 0.0559(2) 0.0766(9) Uani 1 1 d . . . . .
H23A H 0.0521 0.8777 0.0335 0.115 Uiso 1 1 calc R U . . .
H23B H 0.1604 0.9214 0.0339 0.115 Uiso 1 1 calc R U . . .
H23C H 0.0793 0.8838 0.1034 0.115 Uiso 1 1 calc R U . . .
C24 C 0.2176(2) 0.78607(16) -0.02295(12) 0.0591(6) Uani 1 1 d . . . . .
H24A H 0.2594 0.7361 -0.0258 0.089 Uiso 1 1 calc R U . . .
H24B H 0.2651 0.8298 -0.0481 0.089 Uiso 1 1 calc R U . . .
H24C H 0.1556 0.7839 -0.0423 0.089 Uiso 1 1 calc R U . . .
C25 C 0.15974(19) 0.52434(13) 0.18782(11) 0.0431(5) Uani 1 1 d . . . . .
H25 H 0.2397 0.5265 0.1641 0.052 Uiso 1 1 calc R U . . .
C26 C 0.1468(3) 0.52851(17) 0.26235(13) 0.0676(8) Uani 1 1 d . . . . .
H26A H 0.1777 0.5780 0.2673 0.101 Uiso 1 1 calc R U . . .
H26B H 0.1857 0.4835 0.2810 0.101 Uiso 1 1 calc R U . . .
H26C H 0.0689 0.5267 0.2866 0.101 Uiso 1 1 calc R U . . .
C27 C 0.1169(3) 0.44467(15) 0.18057(15) 0.0682(8) Uani 1 1 d . . . . .
H27A H 0.0389 0.4407 0.2045 0.102 Uiso 1 1 calc R U . . .
H27B H 0.1579 0.4014 0.1998 0.102 Uiso 1 1 calc R U . . .
H27C H 0.1264 0.4410 0.1327 0.102 Uiso 1 1 calc R U . . .
C28 C 0.25584(13) 0.84730(10) 0.32407(8) 0.0250(3) Uani 1 1 d . . . . .
N3 N 0.25817(11) 0.92421(8) 0.33335(7) 0.0261(3) Uani 1 1 d . . . . .
C29 C 0.17826(15) 0.93904(11) 0.39037(9) 0.0316(4) Uani 1 1 d . . . . .
H29 H 0.1629 0.9883 0.4075 0.038 Uiso 1 1 calc R U . . .
C30 C 0.12624(15) 0.87059(11) 0.41719(9) 0.0311(4) Uani 1 1 d . . . . .
H30 H 0.0669 0.8626 0.4567 0.037 Uiso 1 1 calc R U . . .
N4 N 0.17512(11) 0.81394(8) 0.37663(7) 0.0265(3) Uani 1 1 d . . . . .
C31 C 0.33623(14) 0.98165(10) 0.29111(9) 0.0288(3) Uani 1 1 d . . . . .
C32 C 0.30670(15) 1.02975(10) 0.23866(10) 0.0336(4) Uani 1 1 d . . . . .
C33 C 0.38405(18) 1.08375(12) 0.19813(11) 0.0422(5) Uani 1 1 d . . . . .
H33 H 0.3671 1.1176 0.1617 0.051 Uiso 1 1 calc R U . . .
C34 C 0.48537(18) 1.08848(13) 0.21055(12) 0.0469(5) Uani 1 1 d . . . . .
H34 H 0.5378 1.1246 0.1819 0.056 Uiso 1 1 calc R U . . .
C35 C 0.51082(17) 1.04135(13) 0.26413(12) 0.0441(5) Uani 1 1 d . . . . .
H35 H 0.5801 1.0463 0.2724 0.053 Uiso 1 1 calc R U . . .
C36 C 0.43667(15) 0.98655(12) 0.30646(10) 0.0353(4) Uani 1 1 d . . . . .
C37 C 0.19443(17) 1.02661(12) 0.22619(11) 0.0416(4) Uani 1 1 d . . . . .
H37 H 0.1573 0.9783 0.2543 0.050 Uiso 1 1 calc R U . . .
C38 C 0.2024(2) 1.01979(19) 0.15286(14) 0.0640(7) Uani 1 1 d . . . . .
H38A H 0.2381 1.0667 0.1241 0.096 Uiso 1 1 calc R U . . .
H38B H 0.1287 1.0159 0.1472 0.096 Uiso 1 1 calc R U . . .
H38C H 0.2456 0.9724 0.1400 0.096 Uiso 1 1 calc R U . . .
C39 C 0.1249(2) 1.09879(15) 0.24927(15) 0.0580(6) Uani 1 1 d . . . . .
H39A H 0.1199 1.1008 0.2969 0.087 Uiso 1 1 calc R U . . .
H39B H 0.0512 1.0946 0.2437 0.087 Uiso 1 1 calc R U . . .
H39C H 0.1590 1.1471 0.2221 0.087 Uiso 1 1 calc R U . . .
C40 C 0.46558(17) 0.93678(14) 0.36602(11) 0.0436(5) Uani 1 1 d . . . . .
H40 H 0.4006 0.9040 0.3913 0.052 Uiso 1 1 calc R U . . .
C41 C 0.5621(2) 0.88045(16) 0.34341(14) 0.0548(6) Uani 1 1 d . . . . .
H41A H 0.5435 0.8451 0.3151 0.082 Uiso 1 1 calc R U . . .
H41B H 0.5780 0.8490 0.3831 0.082 Uiso 1 1 calc R U . . .
H41C H 0.6266 0.9111 0.3175 0.082 Uiso 1 1 calc R U . . .
C42 C 0.4893(3) 0.9891(2) 0.41406(15) 0.0678(8) Uani 1 1 d . . . . .
H42A H 0.5534 1.0214 0.3907 0.102 Uiso 1 1 calc R U . . .
H42B H 0.5039 0.9556 0.4532 0.102 Uiso 1 1 calc R U . . .
H42C H 0.4257 1.0236 0.4291 0.102 Uiso 1 1 calc R U . . .
C43 C 0.15558(14) 0.73009(10) 0.39585(8) 0.0281(3) Uani 1 1 d . . . . .
C44 C 0.05983(15) 0.69961(11) 0.38866(9) 0.0314(4) Uani 1 1 d . . . . .
C45 C 0.04369(18) 0.61846(12) 0.40924(10) 0.0388(4) Uani 1 1 d . . . . .
H45 H -0.0207 0.5952 0.4060 0.047 Uiso 1 1 calc R U . . .
C46 C 0.1199(2) 0.57167(12) 0.43425(10) 0.0436(5) Uani 1 1 d . . . . .
H46 H 0.1083 0.5164 0.4467 0.052 Uiso 1 1 calc R U . . .
C47 C 0.21271(19) 0.60438(12) 0.44137(10) 0.0413(4) Uani 1 1 d . . . . .
H47 H 0.2640 0.5712 0.4588 0.050 Uiso 1 1 calc R U . . .
C48 C 0.23246(16) 0.68475(12) 0.42362(9) 0.0341(4) Uani 1 1 d . . . . .
C49 C -0.02597(16) 0.74989(12) 0.36260(10) 0.0357(4) Uani 1 1 d . . . . .
H49 H 0.0041 0.8041 0.3454 0.043 Uiso 1 1 calc R U . . .
C50 C -0.05498(18) 0.71748(15) 0.30466(11) 0.0462(5) Uani 1 1 d . . . . .
H50A H 0.0121 0.7105 0.2689 0.069 Uiso 1 1 calc R U . . .
H50B H -0.1047 0.7548 0.2866 0.069 Uiso 1 1 calc R U . . .
H50C H -0.0908 0.6663 0.3214 0.069 Uiso 1 1 calc R U . . .
C51 C -0.12987(18) 0.75717(14) 0.42021(12) 0.0475(5) Uani 1 1 d . . . . .
H51A H -0.1599 0.7045 0.4385 0.071 Uiso 1 1 calc R U . . .
H51B H -0.1843 0.7906 0.4030 0.071 Uiso 1 1 calc R U . . .
H51C H -0.1117 0.7811 0.4558 0.071 Uiso 1 1 calc R U . . .
C52 C 0.32908(17) 0.72263(13) 0.43760(10) 0.0405(4) Uani 1 1 d . . . . .
H52 H 0.3549 0.7673 0.4007 0.049 Uiso 1 1 calc R U . . .
C53 C 0.4265(3) 0.6669(2) 0.4398(2) 0.0856(11) Uani 1 1 d . . . . .
H53A H 0.4047 0.6244 0.4776 0.128 Uiso 1 1 calc R U . . .
H53B H 0.4865 0.6964 0.4457 0.128 Uiso 1 1 calc R U . . .
H53C H 0.4509 0.6440 0.3975 0.128 Uiso 1 1 calc R U . . .
C54 C 0.29250(19) 0.75724(14) 0.50384(11) 0.0454(5) Uani 1 1 d . . . . .
H54A H 0.2283 0.7919 0.5038 0.068 Uiso 1 1 calc R U . . .
H54B H 0.3522 0.7879 0.5089 0.068 Uiso 1 1 calc R U . . .
H54C H 0.2735 0.7142 0.5414 0.068 Uiso 1 1 calc R U . . .
B101 B 0.78046(15) 0.26023(11) 0.25492(9) 0.0249(3) Uani 1 1 d . . . . .
C101 C 0.85324(13) 0.29507(10) 0.17925(8) 0.0256(3) Uani 1 1 d . . . . .
C102 C 0.82038(14) 0.36356(10) 0.14356(8) 0.0268(3) Uani 1 1 d . . . . .
H102 H 0.7548 0.3903 0.1639 0.032 Uiso 1 1 calc R U . . .
C103 C 0.88075(14) 0.39376(10) 0.07915(8) 0.0279(3) Uani 1 1 d . . . . .
F1A F 0.83306(10) 0.52946(6) 0.07279(6) 0.0377(2) Uani 1 1 d . . . . .
F1B F 0.73043(10) 0.45368(7) 0.04339(6) 0.0446(3) Uani 1 1 d . . . . .
F1C F 0.89196(12) 0.48184(7) -0.02088(6) 0.0479(3) Uani 1 1 d . . . . .
C104 C 0.97980(15) 0.35928(10) 0.04846(9) 0.0300(3) Uani 1 1 d . . . . .
H104 H 1.0204 0.3794 0.0042 0.036 Uiso 1 1 calc R U . . .
C105 C 1.01734(14) 0.29451(11) 0.08467(9) 0.0297(3) Uani 1 1 d . . . . .
C106 C 0.95499(14) 0.26275(10) 0.14833(9) 0.0280(3) Uani 1 1 d . . . . .
H106 H 0.9826 0.2176 0.1715 0.034 Uiso 1 1 calc R U . . .
C107 C 0.83562(16) 0.46416(11) 0.04344(9) 0.0320(4) Uani 1 1 d . . . . .
C108 C 1.12551(16) 0.25624(12) 0.05513(10) 0.0376(4) Uani 1 1 d . . . . .
F2A F 1.11288(12) 0.18400(9) 0.03979(9) 0.0679(4) Uani 1 1 d . . . . .
F2B F 1.18814(11) 0.24432(11) 0.09719(7) 0.0632(4) Uani 1 1 d . . . . .
F2C F 1.18241(12) 0.29572(10) -0.00202(8) 0.0705(5) Uani 1 1 d . . . . .
C109 C 0.80341(13) 0.16524(10) 0.27178(8) 0.0265(3) Uani 1 1 d . . . . .
C110 C 0.81396(14) 0.11514(11) 0.22280(9) 0.0305(4) Uani 1 1 d . . . . .
H110 H 0.8087 0.1373 0.1792 0.037 Uiso 1 1 calc R U . . .
C111 C 0.83196(15) 0.03402(11) 0.23564(10) 0.0357(4) Uani 1 1 d . . . . .
C112 C 0.83949(16) -0.00102(11) 0.29879(11) 0.0395(4) Uani 1 1 d . . . . .
H112 H 0.8533 -0.0563 0.3074 0.047 Uiso 1 1 calc R U . . .
C113 C 0.82621(16) 0.04705(11) 0.34882(10) 0.0372(4) Uani 1 1 d . . . . .
C114 C 0.80801(14) 0.12837(10) 0.33553(9) 0.0306(4) Uani 1 1 d . . . . .
H114 H 0.7984 0.1597 0.3710 0.037 Uiso 1 1 calc R U . . .
C115 C 0.84409(19) -0.01373(13) 0.17924(12) 0.0473(5) Uani 1 1 d . . . . .
F3A F 0.75467(14) -0.00788(11) 0.15545(10) 0.0790(5) Uani 1 1 d . . . . .
F3B F 0.86138(18) -0.09005(9) 0.19575(9) 0.0829(6) Uani 1 1 d . . . . .
F3C F 0.92548(13) 0.01103(9) 0.12567(7) 0.0622(4) Uani 1 1 d . . . . .
C116 C 0.8342(2) 0.01307(14) 0.41750(13) 0.0549(6) Uani 1 1 d . . . . .
F4A F 0.9206(2) 0.04630(16) 0.43428(11) 0.0776(7) Uani 0.741(3) 1 d . . P A 1
F4B F 0.8584(4) -0.06199(13) 0.42585(15) 0.1053(13) Uani 0.741(3) 1 d . . P A 1
F4C F 0.7486(2) 0.0344(2) 0.46789(13) 0.0773(8) Uani 0.741(3) 1 d . . P A 1
F4D F 0.9172(6) -0.0226(6) 0.4172(3) 0.0776(7) Uani 0.259(3) 1 d . . P A 2
F4E F 0.7562(11) -0.0540(4) 0.4376(4) 0.1053(13) Uani 0.259(3) 1 d . . P A 2
F4F F 0.7940(7) 0.0491(7) 0.4595(5) 0.0773(8) Uani 0.259(3) 1 d . . P A 2
C117 C 0.64752(14) 0.26959(10) 0.26441(9) 0.0273(3) Uani 1 1 d . . . . .
C118 C 0.57676(15) 0.25907(13) 0.32943(10) 0.0383(4) Uani 1 1 d . . . . .
H118 H 0.6072 0.2492 0.3669 0.046 Uiso 1 1 calc R U . . .
C119 C 0.46321(17) 0.26261(16) 0.34116(12) 0.0503(5) Uani 1 1 d . . . . .
C120 C 0.41577(16) 0.27916(15) 0.28783(12) 0.0490(5) Uani 1 1 d . . . . .
H120 H 0.3384 0.2835 0.2957 0.059 Uiso 1 1 calc R U . . .
C121 C 0.48347(16) 0.28912(12) 0.22342(11) 0.0373(4) Uani 1 1 d . . . . .
C122 C 0.59738(14) 0.28287(10) 0.21177(9) 0.0297(3) Uani 1 1 d . . . . .
H122 H 0.6419 0.2878 0.1666 0.036 Uiso 1 1 calc R U . . .
C123 C 0.3908(2) 0.2500(3) 0.41171(15) 0.0837(11) Uani 1 1 d . . . . .
F5A F 0.43837(15) 0.2139(2) 0.45595(9) 0.1326(12) Uani 1 1 d . . . . .
F5B F 0.30460(18) 0.2094(3) 0.41805(12) 0.1638(16) Uani 1 1 d . . . . .
F5C F 0.3492(4) 0.3148(2) 0.43249(16) 0.205(2) Uani 1 1 d . . . . .
C124 C 0.4355(2) 0.30921(15) 0.16461(13) 0.0517(6) Uani 1 1 d . . . . .
F6A F 0.33254(13) 0.28614(12) 0.17813(10) 0.0777(5) Uani 1 1 d . . . . .
F6B F 0.48762(15) 0.27231(14) 0.11240(8) 0.0859(6) Uani 1 1 d . . . . .
F6C F 0.4359(2) 0.38507(11) 0.14397(14) 0.1197(10) Uani 1 1 d . . . . .
C125 C 0.82037(13) 0.31166(10) 0.30447(8) 0.0249(3) Uani 1 1 d . . . . .
C126 C 0.76679(14) 0.38134(10) 0.32478(8) 0.0267(3) Uani 1 1 d . . . . .
H126 H 0.7014 0.3975 0.3123 0.032 Uiso 1 1 calc R U . . .
C127 C 0.80628(15) 0.42782(10) 0.36276(9) 0.0287(3) Uani 1 1 d . . . . .
C128 C 0.90062(15) 0.40619(10) 0.38291(9) 0.0300(3) Uani 1 1 d . . . . .
H128 H 0.9269 0.4374 0.4094 0.036 Uiso 1 1 calc R U . . .
C129 C 0.95518(14) 0.33758(11) 0.36304(8) 0.0288(3) Uani 1 1 d . . . . .
C130 C 0.91715(13) 0.29218(10) 0.32395(8) 0.0272(3) Uani 1 1 d . . . . .
H130 H 0.9580 0.2464 0.3100 0.033 Uiso 1 1 calc R U . . .
C131 C 0.74599(18) 0.50267(11) 0.38032(11) 0.0388(4) Uani 1 1 d . . . . .
F7A F 0.75847(16) 0.55816(8) 0.32656(8) 0.0668(4) Uani 1 1 d . . . . .
F7B F 0.77949(13) 0.53560(7) 0.42573(7) 0.0532(3) Uani 1 1 d . . . . .
F7C F 0.63874(12) 0.49283(9) 0.40482(10) 0.0737(5) Uani 1 1 d . . . . .
C132 C 1.05543(16) 0.30949(12) 0.38512(10) 0.0375(4) Uani 1 1 d . . . . .
F8A F 1.03741(13) 0.24373(11) 0.42883(10) 0.0785(5) Uani 1 1 d . . . . .
F8B F 1.09279(14) 0.36102(10) 0.41468(10) 0.0775(5) Uani 1 1 d . . . . .
F8C F 1.13709(11) 0.29151(13) 0.33453(8) 0.0813(6) Uani 1 1 d . . . . .


_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_site_symmetry_2
_geom_bond_publ_flag
P1 C1 1.7948(17) . ?
P1 P2 2.1108(6) . ?
P2 C28 1.8238(17) . ?
C1 N1 1.359(2) . ?
C1 N2 1.369(2) . ?
N1 C2 1.385(2) . ?
N1 C4 1.445(2) . ?
C2 C3 1.344(3) . ?
C2 H2 0.9500 . ?
C3 N2 1.379(2) . ?
C3 H3 0.9500 . ?
N2 C16 1.448(2) . ?
C4 C9 1.393(2) . ?
C4 C5 1.393(2) . ?
C5 C6 1.394(3) . ?
C5 C10 1.515(3) . ?
C6 C7 1.383(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.378(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.391(3) . ?
C8 H8 0.9500 . ?
C9 C13 1.530(3) . ?
C10 C11 1.528(3) . ?
C10 C12 1.529(3) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.501(4) . ?
C13 C15 1.506(3) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C21 1.397(3) . ?
C16 C17 1.402(3) . ?
C17 C18 1.398(3) . ?
C17 C22 1.518(3) . ?
C18 C19 1.379(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.375(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.397(3) . ?
C20 H20 0.9500 . ?
C21 C25 1.518(3) . ?
C22 C23 1.527(3) . ?
C22 C24 1.529(3) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.526(3) . ?
C25 C27 1.534(3) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 N3 1.357(2) . ?
C28 N4 1.358(2) . ?
N3 C29 1.380(2) . ?
N3 C31 1.449(2) . ?
C29 C30 1.345(3) . ?
C29 H29 0.9500 . ?
C30 N4 1.385(2) . ?
C30 H30 0.9500 . ?
N4 C43 1.446(2) . ?
C31 C32 1.391(3) . ?
C31 C36 1.404(3) . ?
C32 C33 1.397(3) . ?
C32 C37 1.520(3) . ?
C33 C34 1.386(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.379(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.395(3) . ?
C35 H35 0.9500 . ?
C36 C40 1.516(3) . ?
C37 C38 1.522(3) . ?
C37 C39 1.532(3) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.527(3) . ?
C40 C42 1.528(3) . ?
C40 H40 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.399(3) . ?
C43 C48 1.406(3) . ?
C44 C45 1.399(3) . ?
C44 C49 1.516(3) . ?
C45 C46 1.382(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.382(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.387(3) . ?
C47 H47 0.9500 . ?
C48 C52 1.530(3) . ?
C49 C50 1.533(3) . ?
C49 C51 1.535(3) . ?
C49 H49 1.0000 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C54 1.523(3) . ?
C52 C53 1.524(3) . ?
C52 H52 1.0000 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
B101 C109 1.636(2) . ?
B101 C125 1.638(2) . ?
B101 C101 1.639(2) . ?
B101 C117 1.645(2) . ?
C101 C102 1.399(2) . ?
C101 C106 1.399(2) . ?
C102 C103 1.391(2) . ?
C102 H102 0.9500 . ?
C103 C104 1.387(3) . ?
C103 C107 1.490(2) . ?
F1A C107 1.341(2) . ?
F1B C107 1.356(2) . ?
F1C C107 1.334(2) . ?
C104 C105 1.383(3) . ?
C104 H104 0.9500 . ?
C105 C106 1.395(2) . ?
C105 C108 1.498(3) . ?
C106 H106 0.9500 . ?
C108 F2B 1.321(2) . ?
C108 F2C 1.321(2) . ?
C108 F2A 1.346(3) . ?
C109 C110 1.397(2) . ?
C109 C114 1.398(2) . ?
C110 C111 1.390(3) . ?
C110 H110 0.9500 . ?
C111 C112 1.388(3) . ?
C111 C115 1.493(3) . ?
C112 C113 1.386(3) . ?
C112 H112 0.9500 . ?
C113 C114 1.395(3) . ?
C113 C116 1.490(3) . ?
C114 H114 0.9500 . ?
C115 F3B 1.321(3) . ?
C115 F3C 1.332(3) . ?
C115 F3A 1.348(3) . ?
C116 F4F 1.132(12) . ?
C116 F4D 1.185(8) . ?
C116 F4B 1.299(3) . ?
C116 F4C 1.363(4) . ?
C116 F4A 1.407(4) . ?
C116 F4E 1.492(11) . ?
C117 C122 1.394(2) . ?
C117 C118 1.399(3) . ?
C118 C119 1.393(3) . ?
C118 H118 0.9500 . ?
C119 C120 1.388(3) . ?
C119 C123 1.497(3) . ?
C120 C121 1.374(3) . ?
C120 H120 0.9500 . ?
C121 C122 1.399(3) . ?
C121 C124 1.498(3) . ?
C122 H122 0.9500 . ?
C123 F5C 1.280(5) . ?
C123 F5B 1.294(4) . ?
C123 F5A 1.299(4) . ?
C124 F6C 1.304(3) . ?
C124 F6A 1.329(3) . ?
C124 F6B 1.332(3) . ?
C125 C126 1.398(2) . ?
C125 C130 1.402(2) . ?
C126 C127 1.394(2) . ?
C126 H126 0.9500 . ?
C127 C128 1.386(2) . ?
C127 C131 1.492(3) . ?
C128 C129 1.384(3) . ?
C128 H128 0.9500 . ?
C129 C130 1.389(2) . ?
C129 C132 1.498(2) . ?
C130 H130 0.9500 . ?
C131 F7C 1.327(3) . ?
C131 F7B 1.336(2) . ?
C131 F7A 1.337(2) . ?
C132 F8B 1.318(2) . ?
C132 F8C 1.319(2) . ?
C132 F8A 1.327(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 P1 P2 104.07(6) . . ?
C28 P2 P1 95.48(5) . . ?
N1 C1 N2 104.84(14) . . ?
N1 C1 P1 134.78(12) . . ?
N2 C1 P1 120.36(12) . . ?
C1 N1 C2 110.43(14) . . ?
C1 N1 C4 126.47(14) . . ?
C2 N1 C4 122.85(14) . . ?
C3 C2 N1 107.10(16) . . ?
C3 C2 H2 126.5 . . ?
N1 C2 H2 126.5 . . ?
C2 C3 N2 107.31(15) . . ?
C2 C3 H3 126.3 . . ?
N2 C3 H3 126.3 . . ?
C1 N2 C3 110.32(14) . . ?
C1 N2 C16 125.48(14) . . ?
C3 N2 C16 124.18(14) . . ?
C9 C4 C5 124.51(16) . . ?
C9 C4 N1 117.34(15) . . ?
C5 C4 N1 118.15(15) . . ?
C4 C5 C6 116.58(16) . . ?
C4 C5 C10 122.02(16) . . ?
C6 C5 C10 121.39(17) . . ?
C7 C6 C5 120.50(18) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C8 C7 C6 121.01(18) . . ?
C8 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
C7 C8 C9 121.05(18) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 H8 119.5 . . ?
C8 C9 C4 116.33(17) . . ?
C8 C9 C13 122.22(18) . . ?
C4 C9 C13 121.44(17) . . ?
C5 C10 C11 112.49(18) . . ?
C5 C10 C12 111.17(16) . . ?
C11 C10 C12 110.18(19) . . ?
C5 C10 H10 107.6 . . ?
C11 C10 H10 107.6 . . ?
C12 C10 H10 107.6 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C15 111.3(2) . . ?
C14 C13 C9 112.5(2) . . ?
C15 C13 C9 110.43(18) . . ?
C14 C13 H13 107.5 . . ?
C15 C13 H13 107.5 . . ?
C9 C13 H13 107.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 C17 124.25(17) . . ?
C21 C16 N2 118.32(17) . . ?
C17 C16 N2 117.41(16) . . ?
C18 C17 C16 116.21(19) . . ?
C18 C17 C22 121.59(19) . . ?
C16 C17 C22 122.15(17) . . ?
C19 C18 C17 121.0(2) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C20 C19 C18 120.96(19) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C19 C20 C21 121.2(2) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
C16 C21 C20 116.31(19) . . ?
C16 C21 C25 122.81(17) . . ?
C20 C21 C25 120.88(19) . . ?
C17 C22 C23 113.1(2) . . ?
C17 C22 C24 111.01(17) . . ?
C23 C22 C24 109.9(2) . . ?
C17 C22 H22 107.5 . . ?
C23 C22 H22 107.5 . . ?
C24 C22 H22 107.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 C26 110.5(2) . . ?
C21 C25 C27 113.08(19) . . ?
C26 C25 C27 108.9(2) . . ?
C21 C25 H25 108.1 . . ?
C26 C25 H25 108.1 . . ?
C27 C25 H25 108.1 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N3 C28 N4 105.61(14) . . ?
N3 C28 P2 122.56(12) . . ?
N4 C28 P2 131.44(13) . . ?
C28 N3 C29 110.19(14) . . ?
C28 N3 C31 124.94(14) . . ?
C29 N3 C31 124.83(14) . . ?
C30 C29 N3 107.09(15) . . ?
C30 C29 H29 126.5 . . ?
N3 C29 H29 126.5 . . ?
C29 C30 N4 107.35(15) . . ?
C29 C30 H30 126.3 . . ?
N4 C30 H30 126.3 . . ?
C28 N4 C30 109.75(14) . . ?
C28 N4 C43 125.91(14) . . ?
C30 N4 C43 123.34(14) . . ?
C32 C31 C36 123.77(17) . . ?
C32 C31 N3 118.30(15) . . ?
C36 C31 N3 117.92(16) . . ?
C31 C32 C33 117.12(18) . . ?
C31 C32 C37 122.45(16) . . ?
C33 C32 C37 120.40(18) . . ?
C34 C33 C32 120.6(2) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C35 C34 C33 120.70(19) . . ?
C35 C34 H34 119.6 . . ?
C33 C34 H34 119.6 . . ?
C34 C35 C36 121.19(19) . . ?
C34 C35 H35 119.4 . . ?
C36 C35 H35 119.4 . . ?
C35 C36 C31 116.53(19) . . ?
C35 C36 C40 120.17(18) . . ?
C31 C36 C40 123.29(17) . . ?
C32 C37 C38 111.96(19) . . ?
C32 C37 C39 110.03(18) . . ?
C38 C37 C39 111.5(2) . . ?
C32 C37 H37 107.7 . . ?
C38 C37 H37 107.7 . . ?
C39 C37 H37 107.7 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C36 C40 C41 111.71(18) . . ?
C36 C40 C42 111.0(2) . . ?
C41 C40 C42 110.6(2) . . ?
C36 C40 H40 107.8 . . ?
C41 C40 H40 107.8 . . ?
C42 C40 H40 107.8 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 C48 124.00(17) . . ?
C44 C43 N4 118.59(16) . . ?
C48 C43 N4 117.35(16) . . ?
C45 C44 C43 116.36(18) . . ?
C45 C44 C49 120.00(17) . . ?
C43 C44 C49 123.61(16) . . ?
C46 C45 C44 121.04(19) . . ?
C46 C45 H45 119.5 . . ?
C44 C45 H45 119.5 . . ?
C45 C46 C47 120.73(19) . . ?
C45 C46 H46 119.6 . . ?
C47 C46 H46 119.6 . . ?
C46 C47 C48 121.27(19) . . ?
C46 C47 H47 119.4 . . ?
C48 C47 H47 119.4 . . ?
C47 C48 C43 116.53(18) . . ?
C47 C48 C52 121.51(18) . . ?
C43 C48 C52 121.85(17) . . ?
C44 C49 C50 112.75(17) . . ?
C44 C49 C51 110.10(16) . . ?
C50 C49 C51 109.79(17) . . ?
C44 C49 H49 108.0 . . ?
C50 C49 H49 108.0 . . ?
C51 C49 H49 108.0 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C54 C52 C53 108.5(2) . . ?
C54 C52 C48 110.41(17) . . ?
C53 C52 C48 114.5(2) . . ?
C54 C52 H52 107.7 . . ?
C53 C52 H52 107.7 . . ?
C48 C52 H52 107.7 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C109 B101 C125 112.22(13) . . ?
C109 B101 C101 110.97(13) . . ?
C125 B101 C101 103.80(13) . . ?
C109 B101 C117 105.29(13) . . ?
C125 B101 C117 111.39(13) . . ?
C101 B101 C117 113.37(13) . . ?
C102 C101 C106 115.62(15) . . ?
C102 C101 B101 121.23(15) . . ?
C106 C101 B101 122.97(15) . . ?
C103 C102 C101 122.05(16) . . ?
C103 C102 H102 119.0 . . ?
C101 C102 H102 119.0 . . ?
C104 C103 C102 121.27(16) . . ?
C104 C103 C107 120.59(16) . . ?
C102 C103 C107 118.13(16) . . ?
C105 C104 C103 117.58(16) . . ?
C105 C104 H104 121.2 . . ?
C103 C104 H104 121.2 . . ?
C104 C105 C106 121.02(16) . . ?
C104 C105 C108 120.11(16) . . ?
C106 C105 C108 118.85(16) . . ?
C105 C106 C101 122.25(16) . . ?
C105 C106 H106 118.9 . . ?
C101 C106 H106 118.9 . . ?
F1C C107 F1A 106.84(14) . . ?
F1C C107 F1B 106.59(15) . . ?
F1A C107 F1B 105.17(15) . . ?
F1C C107 C103 113.25(16) . . ?
F1A C107 C103 112.53(14) . . ?
F1B C107 C103 111.91(15) . . ?
F2B C108 F2C 108.28(18) . . ?
F2B C108 F2A 105.01(18) . . ?
F2C C108 F2A 104.76(18) . . ?
F2B C108 C105 112.89(16) . . ?
F2C C108 C105 113.66(17) . . ?
F2A C108 C105 111.58(16) . . ?
C110 C109 C114 115.83(16) . . ?
C110 C109 B101 120.79(15) . . ?
C114 C109 B101 123.30(15) . . ?
C111 C110 C109 122.34(17) . . ?
C111 C110 H110 118.8 . . ?
C109 C110 H110 118.8 . . ?
C112 C111 C110 120.83(18) . . ?
C112 C111 C115 121.30(18) . . ?
C110 C111 C115 117.87(19) . . ?
C113 C112 C111 117.97(17) . . ?
C113 C112 H112 121.0 . . ?
C111 C112 H112 121.0 . . ?
C112 C113 C114 120.81(18) . . ?
C112 C113 C116 120.52(18) . . ?
C114 C113 C116 118.65(19) . . ?
C113 C114 C109 122.17(17) . . ?
C113 C114 H114 118.9 . . ?
C109 C114 H114 118.9 . . ?
F3B C115 F3C 107.07(19) . . ?
F3B C115 F3A 106.40(19) . . ?
F3C C115 F3A 104.2(2) . . ?
F3B C115 C111 113.8(2) . . ?
F3C C115 C111 112.57(17) . . ?
F3A C115 C111 112.12(18) . . ?
F4F C116 F4D 121.0(7) . . ?
F4B C116 F4C 112.7(3) . . ?
F4B C116 F4A 101.6(3) . . ?
F4C C116 F4A 99.5(3) . . ?
F4F C116 C113 116.0(5) . . ?
F4D C116 C113 113.2(4) . . ?
F4B C116 C113 116.1(2) . . ?
F4C C116 C113 113.5(2) . . ?
F4A C116 C113 111.6(2) . . ?
F4F C116 F4E 98.0(6) . . ?
F4D C116 F4E 99.6(6) . . ?
C113 C116 F4E 104.2(3) . . ?
C122 C117 C118 115.84(16) . . ?
C122 C117 B101 124.93(15) . . ?
C118 C117 B101 119.12(15) . . ?
C119 C118 C117 122.28(18) . . ?
C119 C118 H118 118.9 . . ?
C117 C118 H118 118.9 . . ?
C120 C119 C118 120.5(2) . . ?
C120 C119 C123 119.2(2) . . ?
C118 C119 C123 120.3(2) . . ?
C121 C120 C119 118.31(18) . . ?
C121 C120 H120 120.8 . . ?
C119 C120 H120 120.8 . . ?
C120 C121 C122 120.95(18) . . ?
C120 C121 C124 119.90(19) . . ?
C122 C121 C124 119.1(2) . . ?
C117 C122 C121 122.00(17) . . ?
C117 C122 H122 119.0 . . ?
C121 C122 H122 119.0 . . ?
F5C C123 F5B 102.2(3) . . ?
F5C C123 F5A 107.5(4) . . ?
F5B C123 F5A 105.6(3) . . ?
F5C C123 C119 112.5(3) . . ?
F5B C123 C119 113.6(3) . . ?
F5A C123 C119 114.5(2) . . ?
F6C C124 F6A 106.8(2) . . ?
F6C C124 F6B 108.2(3) . . ?
F6A C124 F6B 103.6(2) . . ?
F6C C124 C121 112.4(2) . . ?
F6A C124 C121 112.9(2) . . ?
F6B C124 C121 112.46(19) . . ?
C126 C125 C130 115.69(15) . . ?
C126 C125 B101 122.62(14) . . ?
C130 C125 B101 121.42(15) . . ?
C127 C126 C125 122.10(15) . . ?
C127 C126 H126 118.9 . . ?
C125 C126 H126 118.9 . . ?
C128 C127 C126 121.11(16) . . ?
C128 C127 C131 120.31(16) . . ?
C126 C127 C131 118.56(16) . . ?
C129 C128 C127 117.67(16) . . ?
C129 C128 H128 121.2 . . ?
C127 C128 H128 121.2 . . ?
C128 C129 C130 121.21(16) . . ?
C128 C129 C132 120.29(16) . . ?
C130 C129 C132 118.47(16) . . ?
C129 C130 C125 122.17(16) . . ?
C129 C130 H130 118.9 . . ?
C125 C130 H130 118.9 . . ?
F7C C131 F7B 106.66(18) . . ?
F7C C131 F7A 105.88(18) . . ?
F7B C131 F7A 105.55(16) . . ?
F7C C131 C127 112.78(16) . . ?
F7B C131 C127 113.49(16) . . ?
F7A C131 C127 111.89(18) . . ?
F8B C132 F8C 106.97(18) . . ?
F8B C132 F8A 106.03(18) . . ?
F8C C132 F8A 105.2(2) . . ?
F8B C132 C129 113.87(17) . . ?
F8C C132 C129 112.31(16) . . ?
F8A C132 C129 111.88(16) . . ?

_refine_diff_density_max         0.860
_refine_diff_density_min         -0.547
_refine_diff_density_rms         0.049

_shelxl_version_number           2013-4


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_solvent_exptl_crystal_recrystallization_method 'THF, hexane'
