# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2026

####################################################################### 
# 
# 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_exp_9950
_database_code_depnum_ccdc_archive 'CCDC 2515767'
loop_
_audit_author_name
_audit_author_address
'Jian Hao'
;Beijing University of Chemical Technology
China
;
_audit_update_record             
;
2025-12-14 deposited with the CCDC.	2026-02-06 downloaded from the CCDC.
;
_audit_creation_date             2025-05-27
_audit_creation_method           
;
  Olex2 1.1
  (compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_chemical_name_common            '3,4-dihydro-1,5,2-oxazaphosphinine 2-oxide'
_chemical_name_systematic        
;
 trans-4-(2-Bromophenyl)-2,3,3,6-tetraphenyl-3,4-dihydro-1,5,2-oxazaphosphinine 2-oxide 
;
_chemical_formula_moiety         'C33 H25 Br N O2 P'
_chemical_formula_sum            'C33 H25 Br N O2 P'
_chemical_formula_weight         578.42
_chemical_melting_point          '236-237 deg'
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'
Br Br -0.6763 1.2805 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   17.5149(2)
_cell_length_b                   17.46180(17)
_cell_length_c                   17.58145(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.2135(13)
_cell_angle_gamma                90.00
_cell_volume                     5377.11(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    11561
_cell_measurement_temperature    117.1(2)
_cell_measurement_theta_max      66.6840
_cell_measurement_theta_min      3.5600
_exptl_absorpt_coefficient_mu    2.893
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86208
_exptl_absorpt_correction_type   multi-scan
_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_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2368
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.29
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            24252
_diffrn_reflns_theta_full        66.67
_diffrn_reflns_theta_max         66.67
_diffrn_reflns_theta_min         4.38
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      117.1(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0971
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9983
_diffrn_measured_fraction_theta_max 0.9782
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   17.00   95.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7919   19.0000   30.0000 78

#__ type_ start__ end____ width___ exp.time_
  2 omega   67.00   97.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7919   57.0000   90.0000 30

#__ type_ start__ end____ width___ exp.time_
  3 omega  137.00  163.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       99.1727  125.0000  -30.0000 26

#__ type_ start__ end____ width___ exp.time_
  4 omega   97.00  166.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       99.1727   45.0000  -60.0000 69

#__ type_ start__ end____ width___ exp.time_
  5 omega  100.00  158.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       99.1727  125.0000  -60.0000 58

#__ type_ start__ end____ width___ exp.time_
  6 omega   96.00  167.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       99.1727  125.0000 -120.0000 71

#__ type_ start__ end____ width___ exp.time_
  7 omega   94.00  132.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       99.1727  125.0000  -30.0000 38

#__ type_ start__ end____ width___ exp.time_
  8 omega   21.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7919   57.0000 -150.0000 83

#__ type_ start__ end____ width___ exp.time_
  9 omega   34.00   91.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       99.1727  -30.0000 -180.0000 57

#__ type_ start__ end____ width___ exp.time_
 10 omega   31.00   77.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       99.1727  -45.0000 -180.0000 46

#__ type_ start__ end____ width___ exp.time_
 11 omega    2.00   40.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       34.8036  -37.0000  -30.0000 38

#__ type_ start__ end____ width___ exp.time_
 12 omega   58.00   97.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       34.8036  178.0000 -180.0000 39

#__ type_ start__ end____ width___ exp.time_
 13 omega   81.00  107.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       34.8036  178.0000  120.0000 26

#__ type_ start__ end____ width___ exp.time_
 14 omega   76.00  103.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       34.8036  178.0000 -150.0000 27

#__ type_ start__ end____ width___ exp.time_
 15 omega    6.00   33.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       34.8036  -99.0000  150.0000 27

#__ type_ start__ end____ width___ exp.time_
 16 omega   45.00   73.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       34.8036  -99.0000  150.0000 28

#__ type_ start__ end____ width___ exp.time_
 17 omega  -18.00   23.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       34.8036  -57.0000  -90.0000 41

#__ type_ start__ end____ width___ exp.time_
 18 omega   32.00  103.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       98.5477  -94.0000   60.0000 71

#__ type_ start__ end____ width___ exp.time_
 19 omega   37.00   97.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       98.5477  -45.0000 -120.0000 60

#__ type_ start__ end____ width___ exp.time_
 20 omega   51.00   77.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       98.5477  -30.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
 21 omega   51.00  100.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       98.5477  -94.0000  -30.0000 49
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0702960000
_diffrn_orient_matrix_UB_12      0.0456916000
_diffrn_orient_matrix_UB_13      0.0265308000
_diffrn_orient_matrix_UB_21      0.0364255000
_diffrn_orient_matrix_UB_22      0.0743245000
_diffrn_orient_matrix_UB_23      -0.0301833000
_diffrn_orient_matrix_UB_31      -0.0383157000
_diffrn_orient_matrix_UB_32      -0.0132749000
_diffrn_orient_matrix_UB_33      -0.0778639000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance (Cu) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                8502
_reflns_number_total             9311
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     61.93
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.340
_refine_diff_density_min         -0.526
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     685
_refine_ls_number_reflns         9311
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0324
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0487P)²+1.6273P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0833
_refine_ls_wR_factor_ref         0.0856
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br2 Br 0.101732(13) 0.032472(13) 0.092810(12) 0.01943(7) Uani 1 1 d . . .
Br1 Br 0.375227(13) -0.013792(13) 0.390747(12) 0.02019(7) Uani 1 1 d . . .
P1 P 0.29460(3) -0.22496(3) 0.21446(3) 0.01060(11) Uani 1 1 d . . .
P2 P 0.20743(3) 0.23222(3) 0.27029(3) 0.01095(11) Uani 1 1 d . . .
O4 O 0.26552(8) 0.19130(9) 0.22542(8) 0.0169(3) Uani 1 1 d . . .
O1 O 0.31777(8) -0.30798(8) 0.24922(7) 0.0139(3) Uani 1 1 d . . .
N1 N 0.39543(10) -0.25610(10) 0.34692(9) 0.0133(4) Uani 1 1 d . . .
C36 C 0.01640(12) 0.15807(12) 0.15752(10) 0.0143(4) Uani 1 1 d . . .
C2 C 0.39975(11) -0.17957(12) 0.31240(11) 0.0123(4) Uani 1 1 d . . .
H2 H 0.3560 -0.1503 0.3345 0.015 Uiso 1 1 calc R . .
C52 C 0.16684(14) -0.02001(12) 0.31161(12) 0.0183(5) Uani 1 1 d . . .
H52 H 0.2115 -0.0508 0.3144 0.022 Uiso 1 1 calc R . .
O3 O 0.18900(8) 0.31617(8) 0.23519(7) 0.0150(3) Uani 1 1 d . . .
O2 O 0.23248(8) -0.18837(8) 0.25787(8) 0.0148(3) Uani 1 1 d . . .
N2 N 0.09871(10) 0.27182(10) 0.14465(9) 0.0141(4) Uani 1 1 d . . .
C17 C 0.49683(14) -0.24044(15) 0.04593(12) 0.0258(5) Uani 1 1 d . . .
H17 H 0.5017 -0.2241 -0.0053 0.031 Uiso 1 1 calc R . .
C46 C 0.02440(12) 0.26495(14) 0.45231(11) 0.0193(5) Uani 1 1 d . . .
H46 H 0.0242 0.2502 0.5043 0.023 Uiso 1 1 calc R . .
C3 C 0.47116(12) -0.13879(12) 0.34083(10) 0.0146(4) Uani 1 1 d . . .
C47 C 0.05931(12) 0.21839(12) 0.39869(11) 0.0153(4) Uani 1 1 d . . .
H47 H 0.0821 0.1717 0.4146 0.018 Uiso 1 1 calc R . .
C20 C 0.48231(12) -0.28658(12) 0.19526(12) 0.0163(4) Uani 1 1 d . . .
H20 H 0.4782 -0.3030 0.2466 0.020 Uiso 1 1 calc R . .
C27 C 0.36837(14) -0.39426(14) 0.43068(12) 0.0226(5) Uani 1 1 d . . .
H27 H 0.3763 -0.3500 0.4611 0.027 Uiso 1 1 calc R . .
C42 C 0.06173(11) 0.23865(12) 0.32182(10) 0.0112(4) Uani 1 1 d . . .
C24 C 0.34280(14) -0.52389(13) 0.34279(14) 0.0233(5) Uani 1 1 d . . .
H24 H 0.3335 -0.5682 0.3128 0.028 Uiso 1 1 calc R . .
C13 C 0.45360(13) 0.02741(13) 0.17388(12) 0.0194(5) Uani 1 1 d . . .
H13 H 0.5008 0.0541 0.1710 0.023 Uiso 1 1 calc R . .
C19 C 0.52520(13) -0.32965(14) 0.14477(13) 0.0241(5) Uani 1 1 d . . .
H19 H 0.5504 -0.3746 0.1620 0.029 Uiso 1 1 calc R . .
C21 C 0.35705(11) -0.30994(12) 0.31837(10) 0.0127(4) Uani 1 1 d . . .
C22 C 0.35334(11) -0.38683(12) 0.35324(11) 0.0143(4) Uani 1 1 d . . .
C35 C 0.09237(11) 0.19530(11) 0.17890(10) 0.0117(4) Uani 1 1 d . . .
H35 H 0.1324 0.1636 0.1534 0.014 Uiso 1 1 calc R . .
C14 C 0.45285(12) -0.04942(13) 0.19295(11) 0.0157(4) Uani 1 1 d . . .
H14 H 0.4998 -0.0749 0.2024 0.019 Uiso 1 1 calc R . .
C11 C 0.31753(13) 0.02567(12) 0.16261(11) 0.0167(4) Uani 1 1 d . . .
H11 H 0.2708 0.0512 0.1517 0.020 Uiso 1 1 calc R . .
C10 C 0.31664(12) -0.05184(12) 0.18205(11) 0.0140(4) Uani 1 1 d . . .
H10 H 0.2694 -0.0786 0.1840 0.017 Uiso 1 1 calc R . .
C37 C 0.01195(12) 0.08605(12) 0.12419(10) 0.0141(4) Uani 1 1 d . . .
C44 C -0.00989(12) 0.35314(13) 0.35394(12) 0.0173(4) Uani 1 1 d . . .
H44 H -0.0345 0.3989 0.3380 0.021 Uiso 1 1 calc R . .
C15 C 0.44517(11) -0.21980(12) 0.17259(11) 0.0127(4) Uani 1 1 d . . .
C39 C -0.12435(13) 0.08388(14) 0.13155(12) 0.0232(5) Uani 1 1 d . . .
H39 H -0.1717 0.0583 0.1242 0.028 Uiso 1 1 calc R . .
C54 C 0.14371(12) 0.32203(12) 0.17003(11) 0.0136(4) Uani 1 1 d . . .
C41 C -0.05333(12) 0.19326(13) 0.17492(11) 0.0185(4) Uani 1 1 d . . .
H41 H -0.0531 0.2437 0.1952 0.022 Uiso 1 1 calc R . .
C16 C 0.45491(12) -0.19701(13) 0.09689(11) 0.0183(4) Uani 1 1 d . . .
H16 H 0.4322 -0.1506 0.0800 0.022 Uiso 1 1 calc R . .
C62 C 0.21219(13) 0.32318(14) 0.40087(13) 0.0229(5) Uani 1 1 d . . .
H62 H 0.1881 0.3623 0.3720 0.027 Uiso 1 1 calc R . .
C53 C 0.17307(12) 0.05768(12) 0.29361(11) 0.0144(4) Uani 1 1 d . . .
H53 H 0.2219 0.0790 0.2835 0.017 Uiso 1 1 calc R . .
C55 C 0.15098(12) 0.39881(12) 0.13524(12) 0.0167(4) Uani 1 1 d . . .
C50 C 0.03156(14) -0.00644(13) 0.32238(12) 0.0210(5) Uani 1 1 d . . .
H50 H -0.0172 -0.0282 0.3318 0.025 Uiso 1 1 calc R . .
C12 C 0.38552(13) 0.06590(12) 0.15894(11) 0.0189(5) Uani 1 1 d . . .
H12 H 0.3857 0.1188 0.1465 0.023 Uiso 1 1 calc R . .
C49 C 0.03758(12) 0.07076(13) 0.30566(11) 0.0163(4) Uani 1 1 d . . .
H49 H -0.0072 0.1015 0.3046 0.020 Uiso 1 1 calc R . .
C30 C 0.19157(14) -0.22881(15) 0.00875(12) 0.0264(5) Uani 1 1 d . . .
H30 H 0.1498 -0.2035 -0.0149 0.032 Uiso 1 1 calc R . .
C31 C 0.23391(14) -0.28146(14) -0.03183(12) 0.0237(5) Uani 1 1 d . . .
H31 H 0.2220 -0.2913 -0.0837 0.028 Uiso 1 1 calc R . .
C40 C -0.12249(13) 0.15672(14) 0.16350(12) 0.0217(5) Uani 1 1 d . . .
H40 H -0.1687 0.1814 0.1775 0.026 Uiso 1 1 calc R . .
C45 C -0.01014(12) 0.33287(14) 0.43018(12) 0.0200(5) Uani 1 1 d . . .
H45 H -0.0337 0.3651 0.4668 0.024 Uiso 1 1 calc R . .
C33 C 0.31244(13) -0.30479(13) 0.07785(12) 0.0198(5) Uani 1 1 d . . .
H33 H 0.3533 -0.3316 0.1016 0.024 Uiso 1 1 calc R . .
C51 C 0.09614(14) -0.05243(13) 0.32547(12) 0.0207(5) Uani 1 1 d . . .
H51 H 0.0919 -0.1054 0.3369 0.025 Uiso 1 1 calc R . .
C48 C 0.10837(11) 0.10438(12) 0.29031(10) 0.0118(4) Uani 1 1 d . . .
C38 C -0.05698(13) 0.04897(13) 0.11059(11) 0.0194(5) Uani 1 1 d . . .
H38 H -0.0577 0.0000 0.0871 0.023 Uiso 1 1 calc R . .
C43 C 0.02604(11) 0.30715(12) 0.30084(11) 0.0141(4) Uani 1 1 d . . .
H43 H 0.0265 0.3225 0.2490 0.017 Uiso 1 1 calc R . .
C4 C 0.46955(12) -0.06667(13) 0.37439(11) 0.0163(4) Uani 1 1 d . . .
C18 C 0.53163(14) -0.30772(15) 0.06955(13) 0.0293(6) Uani 1 1 d . . .
H18 H 0.5595 -0.3383 0.0346 0.035 Uiso 1 1 calc R . .
C26 C 0.37167(16) -0.46664(15) 0.46322(14) 0.0308(6) Uani 1 1 d . . .
H26 H 0.3821 -0.4718 0.5160 0.037 Uiso 1 1 calc R . .
C56 C 0.12359(17) 0.41019(15) 0.06195(13) 0.0320(6) Uani 1 1 d . . .
H56 H 0.1038 0.3682 0.0338 0.038 Uiso 1 1 calc R . .
C25 C 0.35984(15) -0.53129(14) 0.41939(14) 0.0284(6) Uani 1 1 d . . .
H25 H 0.3634 -0.5807 0.4418 0.034 Uiso 1 1 calc R . .
C29 C 0.20997(13) -0.21278(14) 0.08420(12) 0.0201(5) Uani 1 1 d . . .
H29 H 0.1808 -0.1766 0.1121 0.024 Uiso 1 1 calc R . .
C23 C 0.33920(12) -0.45183(13) 0.30960(12) 0.0175(4) Uani 1 1 d . . .
H23 H 0.3271 -0.4469 0.2571 0.021 Uiso 1 1 calc R . .
C5 C 0.53515(14) -0.02863(14) 0.39783(12) 0.0229(5) Uani 1 1 d . . .
H5 H 0.5316 0.0201 0.4216 0.027 Uiso 1 1 calc R . .
C61 C 0.23262(11) 0.25503(13) 0.36629(11) 0.0150(4) Uani 1 1 d . . .
C7 C 0.60937(13) -0.13442(15) 0.35396(12) 0.0238(5) Uani 1 1 d . . .
H7 H 0.6576 -0.1580 0.3461 0.029 Uiso 1 1 calc R . .
C6 C 0.60563(13) -0.06204(15) 0.38642(12) 0.0258(5) Uani 1 1 d . . .
H6 H 0.6510 -0.0358 0.4006 0.031 Uiso 1 1 calc R . .
C32 C 0.29368(14) -0.31989(14) 0.00304(12) 0.0244(5) Uani 1 1 d . . .
H32 H 0.3219 -0.3569 -0.0247 0.029 Uiso 1 1 calc R . .
C63 C 0.22686(14) 0.33447(16) 0.47782(14) 0.0307(6) Uani 1 1 d . . .
H63 H 0.2140 0.3818 0.5012 0.037 Uiso 1 1 calc R . .
C65 C 0.28057(16) 0.20851(18) 0.48612(14) 0.0353(6) Uani 1 1 d . . .
H65 H 0.3032 0.1688 0.5155 0.042 Uiso 1 1 calc R . .
C9 C 0.38443(11) -0.09042(12) 0.19864(10) 0.0116(4) Uani 1 1 d . . .
C34 C 0.11058(11) 0.18953(12) 0.26776(10) 0.0113(4) Uani 1 1 d . . .
C57 C 0.1250(2) 0.48282(17) 0.02963(15) 0.0432(8) Uani 1 1 d . . .
H57 H 0.1063 0.4903 -0.0206 0.052 Uiso 1 1 calc R . .
C1 C 0.38798(11) -0.17517(11) 0.22254(11) 0.0118(4) Uani 1 1 d . . .
C59 C 0.18108(15) 0.53311(15) 0.14340(16) 0.0344(6) Uani 1 1 d . . .
H59 H 0.2003 0.5754 0.1716 0.041 Uiso 1 1 calc R . .
C28 C 0.27142(11) -0.25002(12) 0.11869(11) 0.0136(4) Uani 1 1 d . . .
C60 C 0.18076(13) 0.46069(14) 0.17572(14) 0.0239(5) Uani 1 1 d . . .
H60 H 0.2008 0.4532 0.2254 0.029 Uiso 1 1 calc R . .
C8 C 0.54341(13) -0.17241(13) 0.33304(11) 0.0195(5) Uani 1 1 d . . .
H8 H 0.5471 -0.2227 0.3128 0.023 Uiso 1 1 calc R . .
C66 C 0.26802(14) 0.19772(15) 0.40875(13) 0.0263(5) Uani 1 1 d . . .
H66 H 0.2835 0.1515 0.3849 0.032 Uiso 1 1 calc R . .
C58 C 0.15366(17) 0.54411(16) 0.07042(17) 0.0399(7) Uani 1 1 d . . .
H58 H 0.1545 0.5937 0.0483 0.048 Uiso 1 1 calc R . .
C64 C 0.26035(14) 0.27664(17) 0.52056(13) 0.0299(6) Uani 1 1 d . . .
H64 H 0.2694 0.2839 0.5734 0.036 Uiso 1 1 calc R . .


_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
Br2 C37 1.913(2) . ?
Br1 C4 1.915(2) . ?
P1 O1 1.6241(14) . ?
P1 O2 1.4767(14) . ?
P1 C1 1.857(2) . ?
P1 C28 1.785(2) . ?
P2 O4 1.4744(14) . ?
P2 O3 1.6226(15) . ?
P2 C61 1.788(2) . ?
P2 C34 1.853(2) . ?
O1 C21 1.395(2) . ?
N1 C2 1.470(3) . ?
N1 C21 1.259(3) . ?
C36 C35 1.527(3) . ?
C36 C37 1.390(3) . ?
C36 C41 1.402(3) . ?
C2 H2 1.0000 . ?
C2 C3 1.522(3) . ?
C2 C1 1.594(3) . ?
C52 H52 0.9500 . ?
C52 C53 1.397(3) . ?
C52 C51 1.384(3) . ?
O3 C54 1.395(2) . ?
N2 C35 1.470(3) . ?
N2 C54 1.260(3) . ?
C17 H17 0.9500 . ?
C17 C16 1.386(3) . ?
C17 C18 1.386(4) . ?
C46 H46 0.9500 . ?
C46 C47 1.388(3) . ?
C46 C45 1.386(3) . ?
C3 C4 1.391(3) . ?
C3 C8 1.402(3) . ?
C47 H47 0.9500 . ?
C47 C42 1.398(3) . ?
C20 H20 0.9500 . ?
C20 C19 1.387(3) . ?
C20 C15 1.393(3) . ?
C27 H27 0.9500 . ?
C27 C22 1.392(3) . ?
C27 C26 1.388(3) . ?
C42 C43 1.399(3) . ?
C42 C34 1.542(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.384(4) . ?
C24 C23 1.388(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.383(3) . ?
C13 C12 1.393(3) . ?
C19 H19 0.9500 . ?
C19 C18 1.382(3) . ?
C21 C22 1.477(3) . ?
C22 C23 1.392(3) . ?
C35 H35 1.0000 . ?
C35 C34 1.597(2) . ?
C14 H14 0.9500 . ?
C14 C9 1.400(3) . ?
C11 H11 0.9500 . ?
C11 C10 1.396(3) . ?
C11 C12 1.384(3) . ?
C10 H10 0.9500 . ?
C10 C9 1.395(3) . ?
C37 C38 1.390(3) . ?
C44 H44 0.9500 . ?
C44 C45 1.387(3) . ?
C44 C43 1.384(3) . ?
C15 C16 1.400(3) . ?
C15 C1 1.545(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.391(3) . ?
C39 C38 1.379(3) . ?
C54 C55 1.479(3) . ?
C41 H41 0.9500 . ?
C41 C40 1.383(3) . ?
C16 H16 0.9500 . ?
C62 H62 0.9500 . ?
C62 C61 1.384(3) . ?
C62 C63 1.390(3) . ?
C53 H53 0.9500 . ?
C53 C48 1.397(3) . ?
C55 C56 1.388(3) . ?
C55 C60 1.394(3) . ?
C50 H50 0.9500 . ?
C50 C49 1.384(3) . ?
C50 C51 1.388(3) . ?
C12 H12 0.9500 . ?
C49 H49 0.9500 . ?
C49 C48 1.399(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.381(3) . ?
C30 C29 1.392(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.385(3) . ?
C40 H40 0.9500 . ?
C45 H45 0.9500 . ?
C33 H33 0.9500 . ?
C33 C32 1.380(3) . ?
C33 C28 1.396(3) . ?
C51 H51 0.9500 . ?
C48 C34 1.539(3) . ?
C38 H38 0.9500 . ?
C43 H43 0.9500 . ?
C4 C5 1.388(3) . ?
C18 H18 0.9500 . ?
C26 H26 0.9500 . ?
C26 C25 1.382(4) . ?
C56 H56 0.9500 . ?
C56 C57 1.390(4) . ?
C25 H25 0.9500 . ?
C29 H29 0.9500 . ?
C29 C28 1.394(3) . ?
C23 H23 0.9500 . ?
C5 H5 0.9500 . ?
C5 C6 1.381(4) . ?
C61 C66 1.393(3) . ?
C7 H7 0.9500 . ?
C7 C6 1.388(4) . ?
C7 C8 1.381(3) . ?
C6 H6 0.9500 . ?
C32 H32 0.9500 . ?
C63 H63 0.9500 . ?
C63 C64 1.387(4) . ?
C65 H65 0.9500 . ?
C65 C66 1.390(3) . ?
C65 C64 1.382(4) . ?
C9 C1 1.540(3) . ?
C57 H57 0.9500 . ?
C57 C58 1.381(4) . ?
C59 H59 0.9500 . ?
C59 C60 1.386(3) . ?
C59 C58 1.382(4) . ?
C60 H60 0.9500 . ?
C8 H8 0.9500 . ?
C66 H66 0.9500 . ?
C58 H58 0.9500 . ?
C64 H64 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
O1 P1 C1 99.80(8) . . ?
O1 P1 C28 101.05(9) . . ?
O2 P1 O1 112.05(8) . . ?
O2 P1 C1 114.09(9) . . ?
O2 P1 C28 115.35(9) . . ?
C28 P1 C1 112.58(9) . . ?
O4 P2 O3 111.79(8) . . ?
O4 P2 C61 116.41(9) . . ?
O4 P2 C34 115.19(9) . . ?
O3 P2 C61 101.88(9) . . ?
O3 P2 C34 99.99(8) . . ?
C61 P2 C34 109.56(9) . . ?
C21 O1 P1 118.14(13) . . ?
C21 N1 C2 122.86(17) . . ?
C37 C36 C35 122.46(19) . . ?
C37 C36 C41 116.18(19) . . ?
C41 C36 C35 121.25(19) . . ?
N1 C2 H2 105.3 . . ?
N1 C2 C3 109.47(16) . . ?
N1 C2 C1 116.51(16) . . ?
C3 C2 H2 105.3 . . ?
C3 C2 C1 113.96(15) . . ?
C1 C2 H2 105.3 . . ?
C53 C52 H52 119.7 . . ?
C51 C52 H52 119.7 . . ?
C51 C52 C53 120.5(2) . . ?
C54 O3 P2 119.37(13) . . ?
C54 N2 C35 122.40(17) . . ?
C16 C17 H17 119.9 . . ?
C16 C17 C18 120.2(2) . . ?
C18 C17 H17 119.9 . . ?
C47 C46 H46 119.9 . . ?
C45 C46 H46 119.9 . . ?
C45 C46 C47 120.21(19) . . ?
C4 C3 C2 123.02(19) . . ?
C4 C3 C8 116.11(19) . . ?
C8 C3 C2 120.85(19) . . ?
C46 C47 H47 119.2 . . ?
C46 C47 C42 121.5(2) . . ?
C42 C47 H47 119.2 . . ?
C19 C20 H20 119.2 . . ?
C19 C20 C15 121.6(2) . . ?
C15 C20 H20 119.2 . . ?
C22 C27 H27 120.2 . . ?
C26 C27 H27 120.2 . . ?
C26 C27 C22 119.7(2) . . ?
C47 C42 C43 117.16(18) . . ?
C47 C42 C34 118.30(18) . . ?
C43 C42 C34 124.17(17) . . ?
C25 C24 H24 119.9 . . ?
C25 C24 C23 120.2(2) . . ?
C23 C24 H24 119.9 . . ?
C14 C13 H13 119.8 . . ?
C14 C13 C12 120.3(2) . . ?
C12 C13 H13 119.8 . . ?
C20 C19 H19 119.7 . . ?
C18 C19 C20 120.6(2) . . ?
C18 C19 H19 119.7 . . ?
O1 C21 C22 111.20(17) . . ?
N1 C21 O1 126.15(18) . . ?
N1 C21 C22 122.50(18) . . ?
C27 C22 C21 118.83(19) . . ?
C23 C22 C27 119.7(2) . . ?
C23 C22 C21 121.35(18) . . ?
C36 C35 H35 105.4 . . ?
C36 C35 C34 112.64(15) . . ?
N2 C35 C36 110.70(16) . . ?
N2 C35 H35 105.4 . . ?
N2 C35 C34 116.30(16) . . ?
C34 C35 H35 105.4 . . ?
C13 C14 H14 119.3 . . ?
C13 C14 C9 121.5(2) . . ?
C9 C14 H14 119.3 . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C12 C11 C10 120.9(2) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 C11 120.61(19) . . ?
C9 C10 H10 119.7 . . ?
C36 C37 Br2 121.30(16) . . ?
C36 C37 C38 122.8(2) . . ?
C38 C37 Br2 115.92(16) . . ?
C45 C44 H44 119.8 . . ?
C43 C44 H44 119.8 . . ?
C43 C44 C45 120.5(2) . . ?
C20 C15 C16 116.84(18) . . ?
C20 C15 C1 124.24(17) . . ?
C16 C15 C1 118.57(18) . . ?
C40 C39 H39 120.2 . . ?
C38 C39 H39 120.2 . . ?
C38 C39 C40 119.6(2) . . ?
O3 C54 C55 110.89(18) . . ?
N2 C54 O3 126.38(19) . . ?
N2 C54 C55 122.62(19) . . ?
C36 C41 H41 119.0 . . ?
C40 C41 C36 122.0(2) . . ?
C40 C41 H41 119.0 . . ?
C17 C16 C15 121.7(2) . . ?
C17 C16 H16 119.1 . . ?
C15 C16 H16 119.1 . . ?
C61 C62 H62 119.9 . . ?
C61 C62 C63 120.1(2) . . ?
C63 C62 H62 119.9 . . ?
C52 C53 H53 119.6 . . ?
C48 C53 C52 120.79(19) . . ?
C48 C53 H53 119.6 . . ?
C56 C55 C54 118.9(2) . . ?
C56 C55 C60 119.4(2) . . ?
C60 C55 C54 121.60(19) . . ?
C49 C50 H50 119.7 . . ?
C49 C50 C51 120.6(2) . . ?
C51 C50 H50 119.7 . . ?
C13 C12 H12 120.6 . . ?
C11 C12 C13 118.8(2) . . ?
C11 C12 H12 120.6 . . ?
C50 C49 H49 119.4 . . ?
C50 C49 C48 121.2(2) . . ?
C48 C49 H49 119.4 . . ?
C31 C30 H30 119.9 . . ?
C31 C30 C29 120.2(2) . . ?
C29 C30 H30 119.9 . . ?
C30 C31 H31 120.0 . . ?
C30 C31 C32 120.0(2) . . ?
C32 C31 H31 120.0 . . ?
C39 C40 H40 120.0 . . ?
C41 C40 C39 120.0(2) . . ?
C41 C40 H40 120.0 . . ?
C46 C45 H45 120.4 . . ?
C44 C45 C46 119.13(19) . . ?
C44 C45 H45 120.4 . . ?
C32 C33 H33 120.0 . . ?
C32 C33 C28 120.0(2) . . ?
C28 C33 H33 120.0 . . ?
C52 C51 C50 119.1(2) . . ?
C52 C51 H51 120.5 . . ?
C50 C51 H51 120.5 . . ?
C53 C48 C49 117.81(19) . . ?
C53 C48 C34 123.59(18) . . ?
C49 C48 C34 118.56(18) . . ?
C37 C38 H38 120.3 . . ?
C39 C38 C37 119.4(2) . . ?
C39 C38 H38 120.3 . . ?
C42 C43 H43 119.3 . . ?
C44 C43 C42 121.48(18) . . ?
C44 C43 H43 119.3 . . ?
C3 C4 Br1 121.26(16) . . ?
C5 C4 Br1 115.99(17) . . ?
C5 C4 C3 122.7(2) . . ?
C17 C18 H18 120.5 . . ?
C19 C18 C17 119.0(2) . . ?
C19 C18 H18 120.5 . . ?
C27 C26 H26 119.7 . . ?
C25 C26 C27 120.5(2) . . ?
C25 C26 H26 119.7 . . ?
C55 C56 H56 119.9 . . ?
C55 C56 C57 120.2(2) . . ?
C57 C56 H56 119.9 . . ?
C24 C25 H25 120.1 . . ?
C26 C25 C24 119.8(2) . . ?
C26 C25 H25 120.1 . . ?
C30 C29 H29 120.1 . . ?
C30 C29 C28 119.7(2) . . ?
C28 C29 H29 120.1 . . ?
C24 C23 C22 120.0(2) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C4 C5 H5 120.2 . . ?
C6 C5 C4 119.6(2) . . ?
C6 C5 H5 120.2 . . ?
C62 C61 P2 122.88(17) . . ?
C62 C61 C66 119.9(2) . . ?
C66 C61 P2 116.98(17) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C8 C7 C6 120.4(2) . . ?
C5 C6 C7 119.2(2) . . ?
C5 C6 H6 120.4 . . ?
C7 C6 H6 120.4 . . ?
C31 C32 H32 119.8 . . ?
C33 C32 C31 120.4(2) . . ?
C33 C32 H32 119.8 . . ?
C62 C63 H63 120.0 . . ?
C64 C63 C62 120.0(2) . . ?
C64 C63 H63 120.0 . . ?
C66 C65 H65 119.8 . . ?
C64 C65 H65 119.8 . . ?
C64 C65 C66 120.4(3) . . ?
C14 C9 C1 118.53(18) . . ?
C10 C9 C14 117.79(19) . . ?
C10 C9 C1 123.69(18) . . ?
C42 C34 P2 105.75(13) . . ?
C42 C34 C35 117.31(16) . . ?
C35 C34 P2 100.23(12) . . ?
C48 C34 P2 113.97(14) . . ?
C48 C34 C42 111.35(15) . . ?
C48 C34 C35 107.93(15) . . ?
C56 C57 H57 119.9 . . ?
C58 C57 C56 120.1(3) . . ?
C58 C57 H57 119.9 . . ?
C2 C1 P1 99.43(12) . . ?
C15 C1 P1 107.03(13) . . ?
C15 C1 C2 117.19(16) . . ?
C9 C1 P1 113.24(14) . . ?
C9 C1 C2 108.77(15) . . ?
C9 C1 C15 110.81(15) . . ?
C60 C59 H59 119.8 . . ?
C58 C59 H59 119.8 . . ?
C58 C59 C60 120.4(3) . . ?
C33 C28 P1 122.50(16) . . ?
C29 C28 P1 117.93(16) . . ?
C29 C28 C33 119.58(19) . . ?
C55 C60 H60 120.0 . . ?
C59 C60 C55 120.0(2) . . ?
C59 C60 H60 120.0 . . ?
C3 C8 H8 119.1 . . ?
C7 C8 C3 121.8(2) . . ?
C7 C8 H8 119.1 . . ?
C61 C66 H66 120.1 . . ?
C65 C66 C61 119.7(2) . . ?
C65 C66 H66 120.1 . . ?
C57 C58 C59 119.9(2) . . ?
C57 C58 H58 120.0 . . ?
C59 C58 H58 120.0 . . ?
C63 C64 H64 120.1 . . ?
C65 C64 C63 119.9(2) . . ?
C65 C64 H64 120.1 . . ?

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
Br2 C37 C38 C39 -179.98(15) . . . . ?
Br1 C4 C5 C6 -178.47(16) . . . . ?
P1 O1 C21 N1 -21.5(3) . . . . ?
P1 O1 C21 C22 162.79(12) . . . . ?
P2 O3 C54 N2 19.4(3) . . . . ?
P2 O3 C54 C55 -164.32(13) . . . . ?
P2 C61 C66 C65 -172.18(19) . . . . ?
O4 P2 O3 C54 76.09(15) . . . . ?
O4 P2 C61 C62 141.70(17) . . . . ?
O4 P2 C61 C66 -44.4(2) . . . . ?
O4 P2 C34 C42 176.71(12) . . . . ?
O4 P2 C34 C35 -60.92(14) . . . . ?
O4 P2 C34 C48 54.07(16) . . . . ?
O1 P1 C1 C2 -60.75(13) . . . . ?
O1 P1 C1 C15 61.62(14) . . . . ?
O1 P1 C1 C9 -175.97(12) . . . . ?
O1 P1 C28 C33 -38.35(19) . . . . ?
O1 P1 C28 C29 141.81(17) . . . . ?
O1 C21 C22 C27 -160.78(18) . . . . ?
O1 C21 C22 C23 22.7(3) . . . . ?
N1 C2 C3 C4 -126.05(19) . . . . ?
N1 C2 C3 C8 55.1(2) . . . . ?
N1 C2 C1 P1 54.40(18) . . . . ?
N1 C2 C1 C15 -60.4(2) . . . . ?
N1 C2 C1 C9 173.01(16) . . . . ?
N1 C21 C22 C27 23.4(3) . . . . ?
N1 C21 C22 C23 -153.2(2) . . . . ?
C36 C35 C34 P2 175.64(14) . . . . ?
C36 C35 C34 C42 -70.6(2) . . . . ?
C36 C35 C34 C48 56.1(2) . . . . ?
C36 C37 C38 C39 -0.8(3) . . . . ?
C36 C41 C40 C39 -2.2(3) . . . . ?
C2 N1 C21 O1 4.5(3) . . . . ?
C2 N1 C21 C22 179.68(17) . . . . ?
C2 C3 C4 Br1 2.2(3) . . . . ?
C2 C3 C4 C5 -177.71(19) . . . . ?
C2 C3 C8 C7 175.78(18) . . . . ?
C52 C53 C48 C49 0.1(3) . . . . ?
C52 C53 C48 C34 -177.47(18) . . . . ?
O3 P2 C61 C62 19.8(2) . . . . ?
O3 P2 C61 C66 -166.29(17) . . . . ?
O3 P2 C34 C42 -63.34(13) . . . . ?
O3 P2 C34 C35 59.03(13) . . . . ?
O3 P2 C34 C48 174.03(13) . . . . ?
O3 C54 C55 C56 166.29(19) . . . . ?
O3 C54 C55 C60 -17.3(3) . . . . ?
O2 P1 O1 C21 -71.83(15) . . . . ?
O2 P1 C1 C2 58.89(14) . . . . ?
O2 P1 C1 C15 -178.74(12) . . . . ?
O2 P1 C1 C9 -56.34(15) . . . . ?
O2 P1 C28 C33 -159.40(17) . . . . ?
O2 P1 C28 C29 20.8(2) . . . . ?
N2 C35 C34 P2 -55.07(18) . . . . ?
N2 C35 C34 C42 58.7(2) . . . . ?
N2 C35 C34 C48 -174.56(16) . . . . ?
N2 C54 C55 C56 -17.3(3) . . . . ?
N2 C54 C55 C60 159.2(2) . . . . ?
C46 C47 C42 C43 -1.3(3) . . . . ?
C46 C47 C42 C34 172.00(19) . . . . ?
C3 C2 C1 P1 -176.61(14) . . . . ?
C3 C2 C1 C15 68.6(2) . . . . ?
C3 C2 C1 C9 -58.0(2) . . . . ?
C3 C4 C5 C6 1.4(3) . . . . ?
C47 C46 C45 C44 0.6(3) . . . . ?
C47 C42 C43 C44 0.3(3) . . . . ?
C47 C42 C34 P2 -88.71(19) . . . . ?
C47 C42 C34 C35 160.59(18) . . . . ?
C47 C42 C34 C48 35.6(2) . . . . ?
C20 C19 C18 C17 2.3(4) . . . . ?
C20 C15 C16 C17 2.7(3) . . . . ?
C20 C15 C1 P1 -80.9(2) . . . . ?
C20 C15 C1 C2 29.6(3) . . . . ?
C20 C15 C1 C9 155.16(19) . . . . ?
C27 C22 C23 C24 -2.3(3) . . . . ?
C27 C26 C25 C24 -1.5(4) . . . . ?
C13 C14 C9 C10 2.0(3) . . . . ?
C13 C14 C9 C1 -178.14(18) . . . . ?
C19 C20 C15 C16 -1.7(3) . . . . ?
C19 C20 C15 C1 171.4(2) . . . . ?
C21 N1 C2 C3 -158.39(18) . . . . ?
C21 N1 C2 C1 -27.3(3) . . . . ?
C21 C22 C23 C24 174.2(2) . . . . ?
C22 C27 C26 C25 -0.3(4) . . . . ?
C35 C36 C37 Br2 -6.6(3) . . . . ?
C35 C36 C37 C38 174.27(18) . . . . ?
C35 C36 C41 C40 -172.84(18) . . . . ?
C35 N2 C54 O3 -4.9(3) . . . . ?
C35 N2 C54 C55 179.27(17) . . . . ?
C14 C13 C12 C11 -0.8(3) . . . . ?
C14 C9 C1 P1 -171.97(14) . . . . ?
C14 C9 C1 C2 78.5(2) . . . . ?
C14 C9 C1 C15 -51.7(2) . . . . ?
C11 C10 C9 C14 -1.8(3) . . . . ?
C11 C10 C9 C1 178.34(17) . . . . ?
C10 C11 C12 C13 1.0(3) . . . . ?
C10 C9 C1 P1 7.9(2) . . . . ?
C10 C9 C1 C2 -101.6(2) . . . . ?
C10 C9 C1 C15 128.17(19) . . . . ?
C37 C36 C35 N2 126.04(19) . . . . ?
C37 C36 C35 C34 -101.8(2) . . . . ?
C37 C36 C41 C40 3.5(3) . . . . ?
C15 C20 C19 C18 -0.7(4) . . . . ?
C54 N2 C35 C36 159.12(18) . . . . ?
C54 N2 C35 C34 28.9(3) . . . . ?
C54 C55 C56 C57 175.8(2) . . . . ?
C54 C55 C60 C59 -174.8(2) . . . . ?
C41 C36 C35 N2 -57.9(2) . . . . ?
C41 C36 C35 C34 74.2(2) . . . . ?
C41 C36 C37 Br2 177.13(14) . . . . ?
C41 C36 C37 C38 -2.0(3) . . . . ?
C16 C17 C18 C19 -1.4(4) . . . . ?
C16 C15 C1 P1 92.1(2) . . . . ?
C16 C15 C1 C2 -157.41(19) . . . . ?
C16 C15 C1 C9 -31.8(2) . . . . ?
C62 C61 C66 C65 1.9(4) . . . . ?
C62 C63 C64 C65 1.4(4) . . . . ?
C53 C52 C51 C50 -1.0(3) . . . . ?
C53 C48 C34 P2 -15.6(2) . . . . ?
C53 C48 C34 C42 -135.10(19) . . . . ?
C53 C48 C34 C35 94.8(2) . . . . ?
C55 C56 C57 C58 -0.1(5) . . . . ?
C50 C49 C48 C53 -1.0(3) . . . . ?
C50 C49 C48 C34 176.65(18) . . . . ?
C12 C13 C14 C9 -0.7(3) . . . . ?
C12 C11 C10 C9 0.3(3) . . . . ?
C49 C50 C51 C52 0.0(3) . . . . ?
C49 C48 C34 P2 166.91(14) . . . . ?
C49 C48 C34 C42 47.4(2) . . . . ?
C49 C48 C34 C35 -82.7(2) . . . . ?
C30 C31 C32 C33 -1.4(4) . . . . ?
C30 C29 C28 P1 177.88(18) . . . . ?
C30 C29 C28 C33 -2.0(3) . . . . ?
C31 C30 C29 C28 0.1(4) . . . . ?
C40 C39 C38 C37 2.3(3) . . . . ?
C45 C46 C47 C42 0.9(3) . . . . ?
C45 C44 C43 C42 1.2(3) . . . . ?
C51 C52 C53 C48 0.9(3) . . . . ?
C51 C50 C49 C48 1.0(3) . . . . ?
C38 C39 C40 C41 -0.8(3) . . . . ?
C43 C42 C34 P2 84.1(2) . . . . ?
C43 C42 C34 C35 -26.6(3) . . . . ?
C43 C42 C34 C48 -151.61(19) . . . . ?
C43 C44 C45 C46 -1.6(3) . . . . ?
C4 C3 C8 C7 -3.2(3) . . . . ?
C4 C5 C6 C7 -2.2(3) . . . . ?
C18 C17 C16 C15 -1.2(4) . . . . ?
C26 C27 C22 C21 -174.5(2) . . . . ?
C26 C27 C22 C23 2.2(3) . . . . ?
C56 C55 C60 C59 1.6(4) . . . . ?
C56 C57 C58 C59 0.2(5) . . . . ?
C25 C24 C23 C22 0.5(3) . . . . ?
C29 C30 C31 C32 1.6(4) . . . . ?
C23 C24 C25 C26 1.4(4) . . . . ?
C61 P2 O3 C54 -158.92(14) . . . . ?
C61 P2 C34 C42 43.18(16) . . . . ?
C61 P2 C34 C35 165.55(12) . . . . ?
C61 P2 C34 C48 -79.46(15) . . . . ?
C61 C62 C63 C64 -1.6(3) . . . . ?
C6 C7 C8 C3 2.5(3) . . . . ?
C32 C33 C28 P1 -177.66(17) . . . . ?
C32 C33 C28 C29 2.2(3) . . . . ?
C63 C62 C61 P2 173.63(17) . . . . ?
C63 C62 C61 C66 -0.1(3) . . . . ?
C34 P2 O3 C54 -46.31(15) . . . . ?
C34 P2 C61 C62 -85.4(2) . . . . ?
C34 P2 C61 C66 88.47(18) . . . . ?
C34 C42 C43 C44 -172.61(19) . . . . ?
C1 P1 O1 C21 49.30(14) . . . . ?
C1 P1 C28 C33 67.3(2) . . . . ?
C1 P1 C28 C29 -112.58(17) . . . . ?
C1 C2 C3 C4 101.5(2) . . . . ?
C1 C2 C3 C8 -77.4(2) . . . . ?
C1 C15 C16 C17 -170.9(2) . . . . ?
C28 P1 O1 C21 164.81(13) . . . . ?
C28 P1 C1 C2 -167.16(12) . . . . ?
C28 P1 C1 C15 -44.79(16) . . . . ?
C28 P1 C1 C9 77.61(15) . . . . ?
C28 C33 C32 C31 -0.5(3) . . . . ?
C60 C55 C56 C57 -0.8(4) . . . . ?
C60 C59 C58 C57 0.6(4) . . . . ?
C8 C3 C4 Br1 -178.90(14) . . . . ?
C8 C3 C4 C5 1.2(3) . . . . ?
C8 C7 C6 C5 0.3(3) . . . . ?
C66 C65 C64 C63 0.4(4) . . . . ?
C58 C59 C60 C55 -1.5(4) . . . . ?
C64 C65 C66 C61 -2.1(4) . . . . ?

_chemical_properties_physical    Moisture-sensitive
