#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:42:24 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179760 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/56/7005685.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_7005685
loop_
_publ_author_name
'Welch, Gregory C.'
'Cabrera, Lourdes'
'Chase, Preston A.'
'Hollink, Emily'
'Masuda, Jason D.'
'Wei, Pingrong'
'Stephan, Douglas W.'
_publ_section_title
;
 Tuning Lewis acidity using the reactivity of "frustrated Lewis pairs":
 facile formation of phosphine-boranes and cationic
 phosphonium-boranes.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3407
_journal_page_last               3414
_journal_paper_doi               10.1039/b704417h
_journal_year                    2007
_chemical_formula_sum            'C37 H35 B Cl2 F15 P'
_chemical_formula_weight         877.33
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.113(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.235(3)
_cell_length_b                   25.588(5)
_cell_length_c                   21.701(3)
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.0
_cell_volume                     7756(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.871
_diffrn_measured_fraction_theta_max 0.871
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_av_sigmaI/netI    0.0802
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            17798
_diffrn_reflns_theta_full        23.41
_diffrn_reflns_theta_max         23.41
_diffrn_reflns_theta_min         1.24
_exptl_absorpt_coefficient_mu    0.309
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.481030
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3568
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.833
_refine_diff_density_min         -0.768
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     979
_refine_ls_number_reflns         9885
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.1809
_refine_ls_R_factor_gt           0.1082
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2841
_refine_ls_wR_factor_ref         0.3517
_reflns_number_gt                4706
_reflns_number_total             9885
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b704417h.txt
_cod_data_source_block           Cy3P(C6F4)BF(C6F5)2.CH2Cl2
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7005685
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
P1 P 0.89067(14) 0.14473(9) 0.68098(11) 0.0613(7) Uani 1 1 d . . .
P2 P 0.40748(14) 0.37301(9) 0.67897(11) 0.0632(7) Uani 1 1 d . . .
B1 B 0.4686(6) 0.0676(4) 0.6922(5) 0.056(2) Uani 1 1 d . . .
B2 B -0.0135(6) 0.4494(4) 0.6960(5) 0.060(3) Uani 1 1 d . . .
F1 F 0.4586(6) 0.0995(3) 0.8200(3) 0.131(2) Uani 1 1 d . . .
F2 F 0.3310(8) 0.1641(3) 0.8542(4) 0.186(4) Uani 1 1 d . . .
F3 F 0.2029(5) 0.2178(3) 0.7661(4) 0.161(3) Uani 1 1 d . . .
F4 F 0.2088(4) 0.2049(2) 0.6438(4) 0.133(3) Uani 1 1 d . . .
F5 F 0.3290(5) 0.1389(2) 0.6087(3) 0.116(2) Uani 1 1 d . . .
F6 F 0.3307(3) -0.0193(2) 0.6668(3) 0.0944(17) Uani 1 1 d . . .
F7 F 0.2595(4) -0.0623(2) 0.5571(3) 0.122(2) Uani 1 1 d . . .
F8 F 0.3078(5) -0.0258(4) 0.4508(4) 0.161(3) Uani 1 1 d . . .
F9 F 0.4287(5) 0.0571(4) 0.4571(3) 0.151(3) Uani 1 1 d . . .
F10 F 0.5006(4) 0.1013(3) 0.5659(3) 0.1065(19) Uani 1 1 d . . .
F11 F 0.6299(3) 0.00341(18) 0.6806(2) 0.0721(13) Uani 1 1 d . . .
F12 F 0.8031(3) 0.03004(17) 0.6788(2) 0.0684(13) Uani 1 1 d . . .
F13 F 0.7209(3) 0.20791(18) 0.6990(2) 0.0811(15) Uani 1 1 d . . .
F14 F 0.5480(3) 0.18076(18) 0.7026(3) 0.0831(15) Uani 1 1 d . . .
F15 F 0.4789(3) 0.0274(2) 0.7371(2) 0.0775(14) Uani 1 1 d . . .
F16 F -0.1495(3) 0.5372(2) 0.6665(3) 0.0854(15) Uani 1 1 d . . .
F17 F -0.2261(4) 0.5732(2) 0.5535(3) 0.116(2) Uani 1 1 d . . .
F18 F -0.1922(5) 0.5254(4) 0.4496(3) 0.148(3) Uani 1 1 d . . .
F19 F -0.0777(5) 0.4387(3) 0.4604(3) 0.149(3) Uani 1 1 d . . .
F20 F 0.0035(4) 0.4036(3) 0.5733(3) 0.117(2) Uani 1 1 d . . .
F21 F 0.0062(7) 0.4236(3) 0.8273(4) 0.151(3) Uani 1 1 d . . .
F22 F -0.1058(9) 0.3634(4) 0.8812(5) 0.237(6) Uani 1 1 d . . .
F23 F -0.2510(7) 0.3073(3) 0.8075(6) 0.243(6) Uani 1 1 d . . .
F24 F -0.2793(5) 0.3145(3) 0.6808(6) 0.216(6) Uani 1 1 d . . .
F25 F -0.1734(5) 0.3779(2) 0.6287(4) 0.129(3) Uani 1 1 d . . .
F26 F 0.0642(3) 0.33672(19) 0.7015(3) 0.0923(17) Uani 1 1 d . . .
F27 F 0.2359(3) 0.30889(19) 0.6929(3) 0.0955(17) Uani 1 1 d . . .
F28 F 0.3212(3) 0.48776(17) 0.6812(2) 0.0707(13) Uani 1 1 d . . .
F29 F 0.1485(3) 0.51391(18) 0.6840(2) 0.0695(13) Uani 1 1 d . . .
F30 F -0.0015(3) 0.4930(2) 0.7377(2) 0.0789(14) Uani 1 1 d . . .
C1 C 0.3971(6) 0.1124(3) 0.7120(5) 0.068(2) Uani 1 1 d . . .
C2 C 0.3934(8) 0.1226(4) 0.7739(6) 0.090(3) Uani 1 1 d . . .
C3 C 0.3270(11) 0.1578(5) 0.7917(7) 0.106(4) Uani 1 1 d . . .
C4 C 0.2661(10) 0.1844(5) 0.7479(10) 0.113(5) Uani 1 1 d . . .
C5 C 0.2688(7) 0.1785(4) 0.6875(7) 0.097(4) Uani 1 1 d . . .
C6 C 0.3300(6) 0.1420(4) 0.6700(6) 0.081(3) Uani 1 1 d . . .
C7 C 0.4233(5) 0.0426(3) 0.6240(4) 0.065(2) Uani 1 1 d . . .
C8 C 0.3599(6) 0.0020(4) 0.6164(5) 0.067(2) Uani 1 1 d . . .
C9 C 0.3208(6) -0.0213(4) 0.5594(6) 0.092(3) Uani 1 1 d . . .
C10 C 0.3445(8) -0.0016(5) 0.5058(6) 0.099(4) Uani 1 1 d . . .
C11 C 0.4038(8) 0.0375(5) 0.5096(6) 0.101(4) Uani 1 1 d . . .
C12 C 0.4423(7) 0.0598(4) 0.5659(5) 0.077(3) Uani 1 1 d . . .
C13 C 0.5784(5) 0.0902(3) 0.6923(4) 0.0539(19) Uani 1 1 d . . .
C14 C 0.6496(5) 0.0550(3) 0.6865(4) 0.056(2) Uani 1 1 d . . .
C15 C 0.7439(5) 0.0696(3) 0.6851(4) 0.055(2) Uani 1 1 d . . .
C16 C 0.7725(5) 0.1205(3) 0.6876(3) 0.054(2) Uani 1 1 d . . .
C17 C 0.7020(6) 0.1565(3) 0.6952(4) 0.063(2) Uani 1 1 d . . .
C18 C 0.6093(5) 0.1416(3) 0.6964(4) 0.061(2) Uani 1 1 d . . .
C19 C 0.8710(6) 0.1984(4) 0.6247(4) 0.075(3) Uani 1 1 d . . .
H19A H 0.8473 0.2275 0.6468 0.090 Uiso 1 1 calc R . .
C20 C 0.9668(6) 0.2179(4) 0.6078(4) 0.089(3) Uani 1 1 d . . .
H20A H 1.0123 0.2264 0.6457 0.107 Uiso 1 1 calc R . .
H20B H 0.9943 0.1907 0.5856 0.107 Uiso 1 1 calc R . .
C21 C 0.9451(8) 0.2674(4) 0.5655(6) 0.116(4) Uani 1 1 d . . .
H21A H 0.9246 0.2953 0.5901 0.139 Uiso 1 1 calc R . .
H21B H 1.0038 0.2786 0.5530 0.139 Uiso 1 1 calc R . .
C22 C 0.8731(9) 0.2597(6) 0.5099(6) 0.137(5) Uani 1 1 d . . .
H22A H 0.8958 0.2348 0.4826 0.165 Uiso 1 1 calc R . .
H22B H 0.8609 0.2926 0.4874 0.165 Uiso 1 1 calc R . .
C23 C 0.7794(8) 0.2395(6) 0.5273(6) 0.134(5) Uani 1 1 d . . .
H23A H 0.7535 0.2661 0.5511 0.160 Uiso 1 1 calc R . .
H23B H 0.7328 0.2330 0.4891 0.160 Uiso 1 1 calc R . .
C24 C 0.7953(7) 0.1894(4) 0.5659(5) 0.099(3) Uani 1 1 d . . .
H24A H 0.7358 0.1787 0.5776 0.119 Uiso 1 1 calc R . .
H24B H 0.8159 0.1617 0.5410 0.119 Uiso 1 1 calc R . .
C25 C 0.9539(6) 0.1688(3) 0.7563(4) 0.068(2) Uani 1 1 d . . .
H25A H 1.0196 0.1748 0.7506 0.081 Uiso 1 1 calc R . .
C26 C 0.9621(6) 0.1265(3) 0.8065(4) 0.070(2) Uani 1 1 d . . .
H26A H 0.9854 0.0944 0.7909 0.084 Uiso 1 1 calc R . .
H26B H 0.8995 0.1196 0.8161 0.084 Uiso 1 1 calc R . .
C27 C 1.0309(8) 0.1438(4) 0.8664(5) 0.093(3) Uani 1 1 d . . .
H27A H 1.0314 0.1178 0.8989 0.112 Uiso 1 1 calc R . .
H27B H 1.0953 0.1464 0.8580 0.112 Uiso 1 1 calc R . .
C28 C 1.0035(9) 0.1936(5) 0.8885(5) 0.119(4) Uani 1 1 d . . .
H28A H 1.0506 0.2040 0.9250 0.142 Uiso 1 1 calc R . .
H28B H 0.9425 0.1898 0.9016 0.142 Uiso 1 1 calc R . .
C29 C 0.9951(8) 0.2371(4) 0.8383(5) 0.100(4) Uani 1 1 d . . .
H29A H 0.9734 0.2693 0.8545 0.120 Uiso 1 1 calc R . .
H29B H 1.0570 0.2434 0.8272 0.120 Uiso 1 1 calc R . .
C30 C 0.9235(8) 0.2193(4) 0.7807(5) 0.096(3) Uani 1 1 d . . .
H30A H 0.8610 0.2151 0.7915 0.115 Uiso 1 1 calc R . .
H30B H 0.9184 0.2457 0.7481 0.115 Uiso 1 1 calc R . .
C31 C 0.9598(5) 0.0913(3) 0.6581(4) 0.063(2) Uani 1 1 d . . .
H31A H 0.9485 0.0615 0.6841 0.075 Uiso 1 1 calc R . .
C32 C 0.9253(6) 0.0741(4) 0.5907(4) 0.086(3) Uani 1 1 d . . .
H32A H 0.8566 0.0685 0.5832 0.103 Uiso 1 1 calc R . .
H32B H 0.9384 0.1014 0.5625 0.103 Uiso 1 1 calc R . .
C33 C 0.9742(8) 0.0246(5) 0.5774(5) 0.118(4) Uani 1 1 d . . .
H33A H 0.9526 0.0152 0.5336 0.142 Uiso 1 1 calc R . .
H33B H 0.9560 -0.0033 0.6029 0.142 Uiso 1 1 calc R . .
C34 C 1.0854(7) 0.0297(5) 0.5911(5) 0.118(4) Uani 1 1 d . . .
H34A H 1.1141 -0.0041 0.5866 0.141 Uiso 1 1 calc R . .
H34B H 1.1050 0.0536 0.5612 0.141 Uiso 1 1 calc R . .
C35 C 1.1192(6) 0.0499(4) 0.6570(5) 0.088(3) Uani 1 1 d . . .
H35A H 1.1876 0.0563 0.6633 0.106 Uiso 1 1 calc R . .
H35B H 1.1088 0.0230 0.6865 0.106 Uiso 1 1 calc R . .
C36 C 1.0697(5) 0.0998(4) 0.6717(4) 0.075(3) Uani 1 1 d . . .
H36A H 1.0859 0.1282 0.6462 0.090 Uiso 1 1 calc R . .
H36B H 1.0913 0.1090 0.7155 0.090 Uiso 1 1 calc R . .
C37 C -0.0646(5) 0.4700(3) 0.6276(4) 0.064(2) Uani 1 1 d . . .
C38 C -0.1249(6) 0.5123(3) 0.6180(4) 0.063(2) Uani 1 1 d . . .
C39 C -0.1678(6) 0.5319(4) 0.5589(6) 0.086(3) Uani 1 1 d . . .
C40 C -0.1501(7) 0.5060(5) 0.5069(6) 0.097(3) Uani 1 1 d . . .
C41 C -0.0944(7) 0.4646(5) 0.5116(5) 0.096(3) Uani 1 1 d . . .
C42 C -0.0518(7) 0.4466(4) 0.5704(5) 0.083(3) Uani 1 1 d . . .
C43 C -0.0795(6) 0.4066(4) 0.7256(6) 0.079(3) Uani 1 1 d . . .
C44 C -0.0668(10) 0.3996(5) 0.7902(7) 0.109(4) Uani 1 1 d . . .
C45 C -0.1272(18) 0.3658(8) 0.8157(12) 0.188(11) Uani 1 1 d . . .
C46 C -0.1981(17) 0.3379(8) 0.7792(19) 0.22(2) Uani 1 1 d . . .
C47 C -0.2104(10) 0.3431(6) 0.7174(13) 0.163(9) Uani 1 1 d . . .
C48 C -0.1527(7) 0.3761(4) 0.6919(8) 0.108(4) Uani 1 1 d . . .
C49 C 0.0963(5) 0.4277(3) 0.6951(4) 0.060(2) Uani 1 1 d . . .
C50 C 0.1261(5) 0.3753(3) 0.6969(4) 0.065(2) Uani 1 1 d . . .
C51 C 0.2178(6) 0.3610(3) 0.6928(4) 0.069(2) Uani 1 1 d . . .
C52 C 0.2890(5) 0.3967(3) 0.6865(4) 0.059(2) Uani 1 1 d . . .
C53 C 0.2617(5) 0.4481(3) 0.6867(4) 0.055(2) Uani 1 1 d . . .
C54 C 0.1679(6) 0.4626(3) 0.6897(4) 0.059(2) Uani 1 1 d . . .
C55 C 0.4690(5) 0.3470(3) 0.7541(4) 0.064(2) Uani 1 1 d . . .
H55A H 0.5349 0.3407 0.7488 0.077 Uiso 1 1 calc R . .
C56 C 0.4771(6) 0.3869(3) 0.8058(4) 0.071(2) Uani 1 1 d . . .
H56A H 0.4141 0.3941 0.8145 0.085 Uiso 1 1 calc R . .
H56B H 0.5026 0.4192 0.7924 0.085 Uiso 1 1 calc R . .
C57 C 0.5431(7) 0.3670(4) 0.8659(4) 0.088(3) Uani 1 1 d . . .
H57A H 0.6079 0.3640 0.8585 0.106 Uiso 1 1 calc R . .
H57B H 0.5436 0.3922 0.8994 0.106 Uiso 1 1 calc R . .
C58 C 0.5116(8) 0.3152(5) 0.8862(5) 0.107(4) Uani 1 1 d . . .
H58A H 0.4503 0.3192 0.8989 0.129 Uiso 1 1 calc R . .
H58B H 0.5576 0.3030 0.9222 0.129 Uiso 1 1 calc R . .
C59 C 0.5021(8) 0.2742(4) 0.8335(5) 0.103(4) Uani 1 1 d . . .
H59A H 0.5645 0.2671 0.8237 0.124 Uiso 1 1 calc R . .
H59B H 0.4773 0.2418 0.8474 0.124 Uiso 1 1 calc R . .
C60 C 0.4341(7) 0.2946(4) 0.7748(5) 0.095(3) Uani 1 1 d . . .
H60A H 0.4305 0.2694 0.7410 0.114 Uiso 1 1 calc R . .
H60B H 0.3704 0.2988 0.7838 0.114 Uiso 1 1 calc R . .
C61 C 0.4788(5) 0.4279(3) 0.6604(4) 0.064(2) Uani 1 1 d . . .
H61A H 0.4688 0.4563 0.6886 0.077 Uiso 1 1 calc R . .
C62 C 0.5885(5) 0.4179(4) 0.6725(4) 0.080(3) Uani 1 1 d . . .
H62A H 0.6101 0.4050 0.7149 0.096 Uiso 1 1 calc R . .
H62B H 0.6033 0.3918 0.6434 0.096 Uiso 1 1 calc R . .
C63 C 0.6395(6) 0.4694(4) 0.6635(5) 0.085(3) Uani 1 1 d . . .
H63A H 0.6292 0.4941 0.6955 0.102 Uiso 1 1 calc R . .
H63B H 0.7078 0.4631 0.6691 0.102 Uiso 1 1 calc R . .
C64 C 0.6044(7) 0.4931(4) 0.5995(5) 0.101(3) Uani 1 1 d . . .
H64A H 0.6210 0.4702 0.5676 0.122 Uiso 1 1 calc R . .
H64B H 0.6361 0.5264 0.5969 0.122 Uiso 1 1 calc R . .
C65 C 0.4957(7) 0.5015(4) 0.5868(5) 0.090(3) Uani 1 1 d . . .
H65A H 0.4745 0.5151 0.5447 0.109 Uiso 1 1 calc R . .
H65B H 0.4791 0.5267 0.6164 0.109 Uiso 1 1 calc R . .
C66 C 0.4450(6) 0.4483(4) 0.5938(4) 0.079(3) Uani 1 1 d . . .
H66A H 0.3762 0.4531 0.5857 0.094 Uiso 1 1 calc R . .
H66B H 0.4605 0.4233 0.5637 0.094 Uiso 1 1 calc R . .
C67 C 0.3896(6) 0.3218(4) 0.6194(4) 0.077(3) Uani 1 1 d . . .
H67A H 0.3625 0.2922 0.6387 0.092 Uiso 1 1 calc R . .
C68 C 0.4847(7) 0.3018(4) 0.6049(5) 0.085(3) Uani 1 1 d . . .
H68A H 0.5272 0.2915 0.6434 0.103 Uiso 1 1 calc R . .
H68B H 0.5156 0.3292 0.5852 0.103 Uiso 1 1 calc R . .
C69 C 0.4630(9) 0.2539(5) 0.5599(6) 0.118(4) Uani 1 1 d . . .
H69A H 0.5224 0.2420 0.5491 0.141 Uiso 1 1 calc R . .
H69B H 0.4380 0.2257 0.5819 0.141 Uiso 1 1 calc R . .
C70 C 0.3943(9) 0.2651(5) 0.5018(6) 0.125(4) Uani 1 1 d . . .
H70A H 0.3816 0.2335 0.4769 0.150 Uiso 1 1 calc R . .
H70B H 0.4210 0.2909 0.4773 0.150 Uiso 1 1 calc R . .
C71 C 0.3002(9) 0.2860(5) 0.5177(6) 0.129(5) Uani 1 1 d . . .
H71A H 0.2564 0.2950 0.4791 0.155 Uiso 1 1 calc R . .
H71B H 0.2706 0.2587 0.5385 0.155 Uiso 1 1 calc R . .
C72 C 0.3176(7) 0.3341(4) 0.5602(5) 0.096(3) Uani 1 1 d . . .
H72A H 0.3413 0.3626 0.5380 0.115 Uiso 1 1 calc R . .
H72B H 0.2577 0.3451 0.5712 0.115 Uiso 1 1 calc R . .
C73 C -0.3088(13) 0.3819(7) 0.3935(7) 0.187(7) Uiso 1 1 d D . .
H73A H -0.3638 0.3995 0.3687 0.224 Uiso 1 1 calc R . .
H73B H -0.2527 0.4026 0.3904 0.224 Uiso 1 1 calc R . .
Cl1 Cl -0.2984(4) 0.32800(19) 0.3627(2) 0.1752(17) Uiso 1 1 d . . .
Cl2 Cl -0.3223(6) 0.3825(3) 0.4730(4) 0.290(4) Uiso 1 1 d D . .
C74 C 0.2203(18) 0.3874(11) 0.9132(11) 0.309(14) Uiso 1 1 d D . .
H74A H 0.2856 0.3988 0.9287 0.370 Uiso 1 1 calc R . .
H74B H 0.1823 0.4162 0.8927 0.370 Uiso 1 1 calc R . .
Cl3 Cl 0.2139(5) 0.3312(3) 0.8651(3) 0.252(3) Uiso 1 1 d . . .
Cl4 Cl 0.1688(10) 0.3577(5) 0.9712(7) 0.468(7) Uiso 1 1 d D . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
_geom_angle_publ_flag
C31 P1 C25 107.6(4) . . ?
C31 P1 C19 114.0(4) . . ?
C25 P1 C19 109.5(4) . . ?
C31 P1 C16 108.9(4) . . ?
C25 P1 C16 110.4(4) . . ?
C19 P1 C16 106.5(4) . . ?
C55 P2 C61 106.7(4) . . ?
C55 P2 C67 110.5(4) . . ?
C61 P2 C67 113.8(4) . . ?
C55 P2 C52 109.5(4) . . ?
C61 P2 C52 109.1(4) . . ?
C67 P2 C52 107.2(4) . . ?
F15 B1 C7 108.3(7) . . ?
F15 B1 C1 108.5(7) . . ?
C7 B1 C1 110.8(7) . . ?
F15 B1 C13 106.3(6) . . ?
C7 B1 C13 110.2(6) . . ?
C1 B1 C13 112.6(7) . . ?
F30 B2 C37 107.8(7) . . ?
F30 B2 C43 106.3(7) . . ?
C37 B2 C43 112.7(7) . . ?
F30 B2 C49 105.7(7) . . ?
C37 B2 C49 110.9(7) . . ?
C43 B2 C49 113.0(7) . . ?
C2 C1 C6 112.3(10) . . ?
C2 C1 B1 121.9(9) . . ?
C6 C1 B1 125.7(8) . . ?
F1 C2 C1 119.0(10) . . ?
F1 C2 C3 118.3(11) . . ?
C1 C2 C3 122.7(12) . . ?
C4 C3 F2 123.0(14) . . ?
C4 C3 C2 120.4(12) . . ?
F2 C3 C2 116.6(15) . . ?
C5 C4 C3 120.2(12) . . ?
C5 C4 F3 120.5(17) . . ?
C3 C4 F3 119.3(17) . . ?
C4 C5 F4 120.5(13) . . ?
C4 C5 C6 119.4(13) . . ?
F4 C5 C6 120.0(13) . . ?
F5 C6 C5 115.5(11) . . ?
F5 C6 C1 119.4(8) . . ?
C5 C6 C1 124.9(12) . . ?
C8 C7 C12 111.6(8) . . ?
C8 C7 B1 123.0(8) . . ?
C12 C7 B1 125.5(8) . . ?
F6 C8 C7 120.5(9) . . ?
F6 C8 C9 114.5(9) . . ?
C7 C8 C9 125.1(9) . . ?
F7 C9 C10 121.0(11) . . ?
F7 C9 C8 120.5(11) . . ?
C10 C9 C8 118.6(10) . . ?
C11 C10 F8 122.8(13) . . ?
C11 C10 C9 119.4(11) . . ?
F8 C10 C9 117.7(12) . . ?
C10 C11 F9 120.2(12) . . ?
C10 C11 C12 121.5(12) . . ?
F9 C11 C12 118.4(11) . . ?
F10 C12 C11 118.0(9) . . ?
F10 C12 C7 118.2(8) . . ?
C11 C12 C7 123.9(10) . . ?
C14 C13 C18 113.3(7) . . ?
C14 C13 B1 118.7(7) . . ?
C18 C13 B1 128.0(7) . . ?
F11 C14 C13 120.2(7) . . ?
F11 C14 C15 116.2(7) . . ?
C13 C14 C15 123.6(7) . . ?
F12 C15 C16 122.5(6) . . ?
F12 C15 C14 115.1(7) . . ?
C16 C15 C14 122.3(7) . . ?
C15 C16 C17 114.8(7) . . ?
C15 C16 P1 126.4(6) . . ?
C17 C16 P1 118.7(6) . . ?
F13 C17 C18 116.8(7) . . ?
F13 C17 C16 120.9(7) . . ?
C18 C17 C16 122.2(7) . . ?
F14 C18 C17 115.8(7) . . ?
F14 C18 C13 120.5(7) . . ?
C17 C18 C13 123.7(7) . . ?
C24 C19 C20 111.1(8) . . ?
C24 C19 P1 116.2(7) . . ?
C20 C19 P1 111.7(6) . . ?
C21 C20 C19 108.4(8) . . ?
C22 C21 C20 114.3(10) . . ?
C21 C22 C23 110.5(10) . . ?
C24 C23 C22 111.9(10) . . ?
C19 C24 C23 109.9(9) . . ?
C30 C25 C26 110.5(8) . . ?
C30 C25 P1 119.1(6) . . ?
C26 C25 P1 111.1(6) . . ?
C25 C26 C27 110.4(7) . . ?
C28 C27 C26 111.6(9) . . ?
C27 C28 C29 113.0(9) . . ?
C30 C29 C28 108.2(9) . . ?
C25 C30 C29 110.9(8) . . ?
C32 C31 C36 110.6(6) . . ?
C32 C31 P1 113.1(6) . . ?
C36 C31 P1 115.1(6) . . ?
C33 C32 C31 110.8(8) . . ?
C32 C33 C34 112.6(9) . . ?
C35 C34 C33 109.7(8) . . ?
C34 C35 C36 114.2(9) . . ?
C35 C36 C31 109.5(7) . . ?
C38 C37 C42 112.4(8) . . ?
C38 C37 B2 123.8(8) . . ?
C42 C37 B2 123.9(8) . . ?
F16 C38 C37 120.6(8) . . ?
F16 C38 C39 114.6(8) . . ?
C37 C38 C39 124.7(9) . . ?
F17 C39 C40 121.4(11) . . ?
F17 C39 C38 121.1(10) . . ?
C40 C39 C38 117.5(10) . . ?
C41 C40 F18 121.1(12) . . ?
C41 C40 C39 121.9(11) . . ?
F18 C40 C39 117.0(11) . . ?
C40 C41 F19 121.8(12) . . ?
C40 C41 C42 119.4(11) . . ?
F19 C41 C42 118.7(11) . . ?
F20 C42 C41 117.6(10) . . ?
F20 C42 C37 118.3(9) . . ?
C41 C42 C37 124.0(10) . . ?
C44 C43 C48 113.3(12) . . ?
C44 C43 B2 120.4(10) . . ?
C48 C43 B2 126.3(10) . . ?
F21 C44 C43 118.8(12) . . ?
F21 C44 C45 120.7(18) . . ?
C43 C44 C45 120.4(18) . . ?
C46 C45 F22 124(2) . . ?
C46 C45 C44 122(2) . . ?
F22 C45 C44 113(3) . . ?
F23 C46 C47 124(3) . . ?
F23 C46 C45 118(3) . . ?
C47 C46 C45 118.4(19) . . ?
C46 C47 F24 118.7(19) . . ?
C46 C47 C48 120(2) . . ?
F24 C47 C48 121(2) . . ?
F25 C48 C47 113.7(16) . . ?
F25 C48 C43 120.8(10) . . ?
C47 C48 C43 125.5(17) . . ?
C54 C49 C50 113.5(7) . . ?
C54 C49 B2 119.8(7) . . ?
C50 C49 B2 126.7(7) . . ?
F26 C50 C51 117.1(7) . . ?
F26 C50 C49 120.4(7) . . ?
C51 C50 C49 122.5(8) . . ?
F27 C51 C50 116.3(7) . . ?
F27 C51 C52 120.2(7) . . ?
C50 C51 C52 123.4(8) . . ?
C53 C52 C51 114.6(7) . . ?
C53 C52 P2 125.9(6) . . ?
C51 C52 P2 119.6(6) . . ?
F28 C53 C52 122.7(6) . . ?
F28 C53 C54 115.3(7) . . ?
C52 C53 C54 122.0(7) . . ?
F29 C54 C49 120.1(7) . . ?
F29 C54 C53 115.9(7) . . ?
C49 C54 C53 123.9(7) . . ?
C56 C55 C60 111.0(8) . . ?
C56 C55 P2 112.0(6) . . ?
C60 C55 P2 117.1(6) . . ?
C55 C56 C57 110.7(7) . . ?
C58 C57 C56 112.0(8) . . ?
C57 C58 C59 112.1(9) . . ?
C60 C59 C58 109.6(9) . . ?
C55 C60 C59 110.7(8) . . ?
C66 C61 C62 109.9(7) . . ?
C66 C61 P2 112.7(6) . . ?
C62 C61 P2 114.9(6) . . ?
C63 C62 C61 108.8(7) . . ?
C64 C63 C62 112.4(8) . . ?
C63 C64 C65 111.4(7) . . ?
C64 C65 C66 109.2(8) . . ?
C61 C66 C65 108.9(7) . . ?
C72 C67 C68 112.0(8) . . ?
C72 C67 P2 115.5(6) . . ?
C68 C67 P2 112.2(6) . . ?
C67 C68 C69 108.3(8) . . ?
C70 C69 C68 113.8(10) . . ?
C69 C70 C71 109.8(10) . . ?
C72 C71 C70 111.5(10) . . ?
C67 C72 C71 110.4(9) . . ?
Cl1 C73 Cl2 117.6(11) . . ?
Cl4 C74 Cl3 95.2(14) . . ?
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 C31 1.809(8) . ?
P1 C25 1.815(9) . ?
P1 C19 1.822(9) . ?
P1 C16 1.824(7) . ?
P2 C55 1.821(8) . ?
P2 C61 1.823(8) . ?
P2 C67 1.823(9) . ?
P2 C52 1.828(7) . ?
B1 F15 1.405(10) . ?
B1 C7 1.627(13) . ?
B1 C1 1.644(12) . ?
B1 C13 1.667(11) . ?
B2 F30 1.427(11) . ?
B2 C37 1.610(13) . ?
B2 C43 1.649(13) . ?
B2 C49 1.663(11) . ?
F1 C2 1.360(12) . ?
F2 C3 1.357(13) . ?
F3 C4 1.353(13) . ?
F4 C5 1.332(13) . ?
F5 C6 1.330(12) . ?
F6 C8 1.357(10) . ?
F7 C9 1.360(11) . ?
F8 C10 1.355(12) . ?
F9 C11 1.353(13) . ?
F10 C12 1.346(10) . ?
F11 C14 1.352(8) . ?
F12 C15 1.341(8) . ?
F13 C17 1.342(9) . ?
F14 C18 1.351(8) . ?
F16 C38 1.333(9) . ?
F17 C39 1.334(11) . ?
F18 C40 1.364(12) . ?
F19 C41 1.354(12) . ?
F20 C42 1.347(11) . ?
F21 C44 1.336(15) . ?
F22 C45 1.40(3) . ?
F23 C46 1.319(19) . ?
F24 C47 1.35(2) . ?
F25 C48 1.346(15) . ?
F26 C50 1.341(9) . ?
F27 C51 1.359(9) . ?
F28 C53 1.343(8) . ?
F29 C54 1.341(8) . ?
C1 C2 1.381(13) . ?
C1 C6 1.408(13) . ?
C2 C3 1.412(16) . ?
C3 C4 1.342(18) . ?
C4 C5 1.328(17) . ?
C5 C6 1.379(14) . ?
C7 C8 1.366(11) . ?
C7 C12 1.408(12) . ?
C8 C9 1.389(13) . ?
C9 C10 1.369(15) . ?
C10 C11 1.302(15) . ?
C11 C12 1.365(14) . ?
C13 C14 1.378(10) . ?
C13 C18 1.386(11) . ?
C14 C15 1.400(10) . ?
C15 C16 1.362(10) . ?
C16 C17 1.395(10) . ?
C17 C18 1.378(11) . ?
C19 C24 1.521(12) . ?
C19 C20 1.562(11) . ?
C20 C21 1.559(13) . ?
C21 C22 1.437(16) . ?
C22 C23 1.544(16) . ?
C23 C24 1.524(14) . ?
C25 C30 1.491(12) . ?
C25 C26 1.524(11) . ?
C26 C27 1.535(12) . ?
C27 C28 1.440(14) . ?
C28 C29 1.547(15) . ?
C29 C30 1.523(13) . ?
C31 C32 1.515(11) . ?
C31 C36 1.551(10) . ?
C32 C33 1.500(14) . ?
C33 C34 1.558(14) . ?
C34 C35 1.509(13) . ?
C35 C36 1.520(12) . ?
C37 C38 1.373(11) . ?
C37 C42 1.422(13) . ?
C38 C39 1.404(12) . ?
C39 C40 1.373(15) . ?
C40 C41 1.315(15) . ?
C41 C42 1.380(14) . ?
C43 C44 1.391(15) . ?
C43 C48 1.392(15) . ?
C44 C45 1.40(2) . ?
C45 C46 1.36(4) . ?
C46 C47 1.32(4) . ?
C47 C48 1.368(18) . ?
C49 C54 1.377(11) . ?
C49 C50 1.403(11) . ?
C50 C51 1.376(11) . ?
C51 C52 1.391(11) . ?
C52 C53 1.371(10) . ?
C53 C54 1.400(10) . ?
C55 C56 1.504(11) . ?
C55 C60 1.527(12) . ?
C56 C57 1.540(12) . ?
C57 C58 1.490(14) . ?
C58 C59 1.538(15) . ?
C59 C60 1.537(13) . ?
C61 C66 1.524(11) . ?
C61 C62 1.553(10) . ?
C62 C63 1.536(12) . ?
C63 C64 1.509(13) . ?
C64 C65 1.534(12) . ?
C65 C66 1.561(13) . ?
C67 C72 1.514(12) . ?
C67 C68 1.535(11) . ?
C68 C69 1.560(13) . ?
C69 C70 1.467(15) . ?
C70 C71 1.541(16) . ?
C71 C72 1.531(14) . ?
C73 Cl1 1.553(17) . ?
C73 Cl2 1.774(13) . ?
C74 Cl4 1.748(16) . ?
C74 Cl3 1.77(3) . ?
