#------------------------------------------------------------------------------
#$Date: 2016-07-21 05:56:14 +0300 (Thu, 21 Jul 2016) $
#$Revision: 184564 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/37/1543708.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1543708
loop_
_publ_author_name
'Waters, Jordan'
'Everitt, Thomas'
'Myers, William'
'Goicoechea, Jose M.'
_publ_section_title
;
 N-heterocyclic carbene induced reductive coupling of phosphorus
 tribromide. Isolation of a bromine bridged P--P bond and its subsequent
 reactivity.
;
_journal_name_full               'Chem. Sci.'
_journal_paper_doi               10.1039/C6SC02343F
_journal_year                    2016
_chemical_formula_moiety
'C54 H72 Br2 N4 P2, 2(C32 H12 B F24), 1.5(C H2 Cl2)'
_chemical_formula_sum            'C119.5 H99 B2 Br2 Cl3 F48 N4 P2'
_chemical_formula_weight         2852.75
_chemical_name_systematic
;
 [P2(IPr)2Br2][BArF]2*1.5CH2Cl2
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2016-05-19 deposited with the CCDC.
2016-07-20 downloaded from the CCDC.
;
_cell_angle_alpha                91.4620(10)
_cell_angle_beta                 100.9220(10)
_cell_angle_gamma                103.3410(10)
_cell_formula_units_Z            2
_cell_length_a                   12.92650(10)
_cell_length_b                   19.5862(2)
_cell_length_c                   25.8965(3)
_cell_measurement_reflns_used    66395
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      76.1030
_cell_measurement_theta_min      3.6150
_cell_volume                     6247.54(11)
_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_collection
;
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_molecular_graphics    'WinGX (Farrugia, 2005)'
_computing_publication_material  'XCIF (Sheldrick, 2001)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4102
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_unetI/netI     0.0180
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            107268
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         76.259
_diffrn_reflns_theta_min         3.005
_exptl_absorpt_coefficient_mu    2.739
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76348
_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            yellow
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_description       block
_exptl_crystal_F_000             2874
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.160
_refine_diff_density_max         1.925
_refine_diff_density_min         -0.921
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1676
_refine_ls_number_reflns         25881
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0595
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0777P)²+12.7945P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1558
_refine_ls_wR_factor_ref         0.1594
_reflns_Friedel_coverage         0.000
_reflns_number_gt                23867
_reflns_number_total             25881
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6sc02343f2.cif
_cod_data_source_block           shelx
_cod_original_formula_sum        'C119.50 H99 B2 Br2 Cl3 F48 N4 P2'
_cod_database_code               1543708
_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.
;
_shelx_estimated_absorpt_t_min   0.536
_shelx_estimated_absorpt_t_max   0.668
_shelxl_version_number           2013-4
_solvent_exptl_crystal_recrystallization_method 'dichloromethane, hexane'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 . . . . .
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'
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
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 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
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
