#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/57/7105701.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_7105701
loop_
_publ_author_name
'Jason Morton'
'Meghan Dureen'
'Douglas Stephan'
_publ_section_title
;
 Ring-Opening of Cyclopropanes by Frustrated Lewis Pairs
;
_journal_name_full               Chem.Commun.
_journal_page_first              8947
_journal_paper_doi               10.1039/c0cc02862b
_journal_volume                  46
_journal_year                    2010
_chemical_formula_sum            'C42.5 H40 B Cl3 F15 P'
_chemical_formula_weight         983.87
_chemical_name_systematic
;
?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.5216(6)
_cell_length_b                   21.1148(6)
_cell_length_c                   21.3064(7)
_cell_measurement_temperature    150(2)
_cell_volume                     8782.4(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0413
_diffrn_reflns_av_sigmaI/netI    0.0340
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            73253
_diffrn_reflns_theta_full        27.36
_diffrn_reflns_theta_max         27.36
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    0.340
_exptl_absorpt_correction_T_max  0.9048
_exptl_absorpt_correction_T_min  0.9048
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4008
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.845
_refine_diff_density_min         -0.875
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     602
_refine_ls_number_reflns         9905
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0928
_refine_ls_R_factor_gt           0.0601
_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)+(0.0878P)²+10.1779P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1590
_refine_ls_wR_factor_ref         0.1830
_reflns_number_gt                6767
_reflns_number_total             9905
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC02862B.TXT
_cod_data_source_block           jgmm3_0m
_cod_original_sg_symbol_H-M      PBca
_cod_original_formula_sum        'C42.50 H40 B Cl3 F15 P'
_cod_database_code               7105701
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'
'-x, -y, -z'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'
'x-1/2, y, -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 0.66660(3) 0.10179(3) 0.39517(4) 0.02846(17) Uani 1 1 d . . .
F1 F 0.93277(9) 0.05050(8) 0.32170(8) 0.0388(4) Uani 1 1 d . . .
F2 F 0.94751(9) 0.15994(8) 0.26291(10) 0.0469(5) Uani 1 1 d . . .
F3 F 0.89499(10) 0.17697(8) 0.14538(10) 0.0528(5) Uani 1 1 d . . .
F4 F 0.81901(11) 0.08220(10) 0.09248(9) 0.0576(5) Uani 1 1 d . . .
F5 F 0.79839(10) -0.02565(8) 0.15185(8) 0.0450(4) Uani 1 1 d . . .
F6 F 0.71741(8) -0.13084(9) 0.30524(9) 0.0434(4) Uani 1 1 d . . .
F7 F 0.67165(10) -0.22755(9) 0.24047(10) 0.0544(5) Uani 1 1 d . . .
F8 F 0.74384(10) -0.27380(10) 0.14080(10) 0.0554(5) Uani 1 1 d . . .
F9 F 0.86491(10) -0.21958(10) 0.10960(9) 0.0546(5) Uani 1 1 d . . .
F10 F 0.91167(9) -0.11909(9) 0.17285(8) 0.0429(4) Uani 1 1 d . . .
F11 F 1.00121(8) -0.03588(8) 0.23497(8) 0.0382(4) Uani 1 1 d . . .
F12 F 1.11458(8) -0.08102(9) 0.28418(10) 0.0507(5) Uani 1 1 d . . .
F13 F 1.11024(9) -0.16375(10) 0.38255(10) 0.0568(6) Uani 1 1 d . . .
F14 F 0.98563(10) -0.19967(10) 0.42903(10) 0.0531(5) Uani 1 1 d . . .
F15 F 0.87110(8) -0.15526(8) 0.38064(8) 0.0387(4) Uani 1 1 d . . .
C1 C 0.80934(13) -0.03646(12) 0.34492(13) 0.0268(5) Uani 1 1 d . . .
H1A H 0.7903 -0.0743 0.3661 0.032 Uiso 1 1 calc R . .
H1B H 0.8408 -0.0154 0.3748 0.032 Uiso 1 1 calc R . .
C2 C 0.75055(13) 0.00897(12) 0.32960(13) 0.0265(5) Uani 1 1 d . . .
H2A H 0.7231 -0.0088 0.2948 0.032 Uiso 1 1 calc R . .
H2B H 0.7698 0.0499 0.3154 0.032 Uiso 1 1 calc R . .
C3 C 0.70286(13) 0.02068(12) 0.38746(13) 0.0273(6) Uani 1 1 d . . .
H3 H 0.7326 0.0147 0.4252 0.033 Uiso 1 1 calc R . .
C4 C 0.65209(13) -0.03319(12) 0.38907(13) 0.0281(6) Uani 1 1 d . . .
H4 H 0.6154 -0.0328 0.3598 0.034 Uiso 1 1 calc R . .
C5 C 0.65613(14) -0.08095(13) 0.42919(13) 0.0312(6) Uani 1 1 d . . .
H5 H 0.6883 -0.0769 0.4624 0.037 Uiso 1 1 calc R . .
C6 C 0.61552(14) -0.13984(13) 0.42728(14) 0.0330(6) Uani 1 1 d . . .
C7 C 0.62136(15) -0.18163(14) 0.47794(15) 0.0376(7) Uani 1 1 d . . .
H7 H 0.6498 -0.1710 0.5126 0.045 Uiso 1 1 calc R . .
C8 C 0.58608(17) -0.23828(15) 0.47794(18) 0.0475(9) Uani 1 1 d . . .
H8 H 0.5902 -0.2662 0.5127 0.057 Uiso 1 1 calc R . .
C9 C 0.54511(17) -0.25468(15) 0.4281(2) 0.0528(10) Uani 1 1 d . . .
H9 H 0.5210 -0.2938 0.4283 0.063 Uiso 1 1 calc R . .
C10 C 0.53920(17) -0.21347(16) 0.37726(19) 0.0493(8) Uani 1 1 d . . .
H10 H 0.5112 -0.2246 0.3425 0.059 Uiso 1 1 calc R . .
C11 C 0.57404(16) -0.15656(15) 0.37745(16) 0.0418(7) Uani 1 1 d . . .
H11 H 0.5694 -0.1285 0.3428 0.050 Uiso 1 1 calc R . .
C12 C 0.86578(13) 0.00477(12) 0.24025(13) 0.0284(6) Uani 1 1 d . . .
C13 C 0.90232(13) 0.05598(13) 0.26482(13) 0.0305(6) Uani 1 1 d . . .
C14 C 0.91139(14) 0.11331(13) 0.23526(15) 0.0348(7) Uani 1 1 d . . .
C15 C 0.88401(15) 0.12249(14) 0.17619(15) 0.0386(7) Uani 1 1 d . . .
C16 C 0.84662(16) 0.07458(15) 0.14989(14) 0.0383(7) Uani 1 1 d . . .
C17 C 0.83773(14) 0.01781(14) 0.18192(14) 0.0340(6) Uani 1 1 d . . .
C18 C 0.81791(13) -0.11843(12) 0.24321(13) 0.0268(5) Uani 1 1 d . . .
C19 C 0.75666(14) -0.14935(13) 0.25672(14) 0.0316(6) Uani 1 1 d . . .
C20 C 0.73102(14) -0.20018(14) 0.22350(15) 0.0359(7) Uani 1 1 d . . .
C21 C 0.76686(15) -0.22367(14) 0.17368(14) 0.0376(7) Uani 1 1 d . . .
C22 C 0.82849(15) -0.19587(14) 0.15802(14) 0.0362(6) Uani 1 1 d . . .
C23 C 0.85172(14) -0.14489(14) 0.19195(14) 0.0323(6) Uani 1 1 d . . .
C24 C 0.92858(13) -0.08913(12) 0.30740(13) 0.0257(5) Uani 1 1 d . . .
C25 C 0.99295(14) -0.07512(13) 0.28442(13) 0.0296(6) Uani 1 1 d . . .
C26 C 1.05400(14) -0.09876(14) 0.30861(15) 0.0358(7) Uani 1 1 d . . .
C27 C 1.05190(14) -0.14079(15) 0.35785(15) 0.0385(7) Uani 1 1 d . . .
C28 C 0.98937(15) -0.15830(14) 0.38110(14) 0.0359(7) Uani 1 1 d . . .
C29 C 0.93040(13) -0.13320(13) 0.35560(13) 0.0294(6) Uani 1 1 d . . .
C30 C 0.63267(15) 0.13078(13) 0.31717(15) 0.0350(6) Uani 1 1 d . . .
C31 C 0.58426(17) 0.18810(15) 0.32496(18) 0.0472(8) Uani 1 1 d . . .
H31A H 0.6081 0.2219 0.3476 0.071 Uiso 1 1 calc R . .
H31B H 0.5436 0.1752 0.3487 0.071 Uiso 1 1 calc R . .
H31C H 0.5704 0.2036 0.2835 0.071 Uiso 1 1 calc R . .
C32 C 0.69006(17) 0.15077(15) 0.27128(16) 0.0458(8) Uani 1 1 d . . .
H32A H 0.6697 0.1642 0.2314 0.069 Uiso 1 1 calc R . .
H32B H 0.7208 0.1148 0.2639 0.069 Uiso 1 1 calc R . .
H32C H 0.7161 0.1860 0.2894 0.069 Uiso 1 1 calc R . .
C33 C 0.59304(16) 0.07687(14) 0.28500(15) 0.0378(7) Uani 1 1 d . . .
H33A H 0.5730 0.0924 0.2457 0.057 Uiso 1 1 calc R . .
H33B H 0.5565 0.0620 0.3129 0.057 Uiso 1 1 calc R . .
H33C H 0.6244 0.0418 0.2759 0.057 Uiso 1 1 calc R . .
C34 C 0.59555(15) 0.09791(15) 0.45616(15) 0.0378(7) Uani 1 1 d . . .
C35 C 0.57639(18) 0.16421(17) 0.48091(18) 0.0526(9) Uani 1 1 d . . .
H35A H 0.5389 0.1605 0.5112 0.079 Uiso 1 1 calc R . .
H35B H 0.5618 0.1910 0.4458 0.079 Uiso 1 1 calc R . .
H35C H 0.6163 0.1833 0.5014 0.079 Uiso 1 1 calc R . .
C36 C 0.52988(15) 0.06768(16) 0.42933(17) 0.0453(8) Uani 1 1 d . . .
H36A H 0.5402 0.0249 0.4141 0.068 Uiso 1 1 calc R . .
H36B H 0.5128 0.0936 0.3945 0.068 Uiso 1 1 calc R . .
H36C H 0.4950 0.0653 0.4623 0.068 Uiso 1 1 calc R . .
C37 C 0.61743(18) 0.05713(17) 0.51249(15) 0.0475(8) Uani 1 1 d . . .
H37A H 0.6601 0.0739 0.5302 0.071 Uiso 1 1 calc R . .
H37B H 0.6247 0.0134 0.4987 0.071 Uiso 1 1 calc R . .
H37C H 0.5814 0.0581 0.5445 0.071 Uiso 1 1 calc R . .
C38 C 0.73962(15) 0.15391(14) 0.42344(17) 0.0416(8) Uani 1 1 d . . .
C39 C 0.72280(18) 0.22510(15) 0.4162(2) 0.0567(10) Uani 1 1 d . . .
H39A H 0.7602 0.2504 0.4338 0.085 Uiso 1 1 calc R . .
H39B H 0.6802 0.2347 0.4386 0.085 Uiso 1 1 calc R . .
H39C H 0.7173 0.2353 0.3716 0.085 Uiso 1 1 calc R . .
C40 C 0.75551(18) 0.14114(18) 0.49283(17) 0.0537(9) Uani 1 1 d . . .
H40A H 0.7630 0.0957 0.4991 0.081 Uiso 1 1 calc R . .
H40B H 0.7169 0.1551 0.5187 0.081 Uiso 1 1 calc R . .
H40C H 0.7968 0.1644 0.5050 0.081 Uiso 1 1 calc R . .
C41 C 0.80604(15) 0.13975(16) 0.38694(19) 0.0489(9) Uani 1 1 d . . .
H41A H 0.7981 0.1463 0.3420 0.073 Uiso 1 1 calc R . .
H41B H 0.8198 0.0957 0.3943 0.073 Uiso 1 1 calc R . .
H41C H 0.8425 0.1682 0.4013 0.073 Uiso 1 1 calc R . .
B1 B 0.85372(15) -0.05977(14) 0.28317(14) 0.0255(6) Uani 1 1 d . . .
Cl1 Cl 1.04013(15) -0.05752(12) 0.51143(11) 0.1664(9) Uani 1 1 d D . .
Cl2 Cl 0.6506(6) 0.1378(4) 0.0352(6) 0.311(7) Uani 0.50 1 d PD . .
Cl4 Cl 0.6497(2) 0.0340(2) 0.1118(3) 0.164(2) Uani 0.50 1 d PD . .
Cl3 Cl 0.5899(3) 0.1152(3) 0.1132(2) 0.196(3) Uani 0.50 1 d PD . .
Cl5 Cl 0.6653(2) 0.0911(6) 0.01225(18) 0.302(7) Uani 0.50 1 d PD . .
C101 C 0.9850(6) -0.0096(5) 0.4642(4) 0.102(4) Uani 0.50 1 d PD . .
C102 C 0.635(4) 0.0648(6) 0.066(2) 0.30(4) Uiso 0.25 1 d PD . .
C103 C 0.6685(12) 0.0870(19) 0.0946(14) 0.169(16) Uiso 0.25 1 d PD . .
C104 C 0.6448(11) 0.1116(5) 0.0879(5) 0.069(5) Uiso 0.25 1 d PD . .
C105 C 0.6784(8) 0.0196(6) 0.0421(5) 0.055(4) Uiso 0.25 1 d PD . .
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'
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'
B B 0.0013 0.0007 '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
C3 P1 C30 110.71(13) . . ?
C3 P1 C38 106.01(13) . . ?
C30 P1 C38 110.74(14) . . ?
C3 P1 C34 107.34(13) . . ?
C30 P1 C34 111.04(13) . . ?
C38 P1 C34 110.83(15) . . ?
C2 C1 B1 114.2(2) . . ?
C1 C2 C3 112.2(2) . . ?
C4 C3 C2 106.8(2) . . ?
C4 C3 P1 116.23(18) . . ?
C2 C3 P1 116.20(18) . . ?
C5 C4 C3 123.3(3) . . ?
C4 C5 C6 126.3(3) . . ?
C11 C6 C7 118.7(3) . . ?
C11 C6 C5 123.5(3) . . ?
C7 C6 C5 117.8(3) . . ?
C8 C7 C6 120.4(3) . . ?
C9 C8 C7 120.6(3) . . ?
C8 C9 C10 119.4(3) . . ?
C11 C10 C9 120.0(4) . . ?
C10 C11 C6 120.9(3) . . ?
C17 C12 C13 112.6(2) . . ?
C17 C12 B1 127.0(2) . . ?
C13 C12 B1 120.1(2) . . ?
F1 C13 C14 115.4(3) . . ?
F1 C13 C12 119.6(2) . . ?
C14 C13 C12 125.1(3) . . ?
F2 C14 C13 120.7(3) . . ?
F2 C14 C15 119.9(3) . . ?
C13 C14 C15 119.4(3) . . ?
F3 C15 C16 121.3(3) . . ?
F3 C15 C14 120.3(3) . . ?
C16 C15 C14 118.4(3) . . ?
F4 C16 C15 119.8(3) . . ?
F4 C16 C17 119.9(3) . . ?
C15 C16 C17 120.2(3) . . ?
F5 C17 C12 120.8(2) . . ?
F5 C17 C16 115.0(3) . . ?
C12 C17 C16 124.2(3) . . ?
C19 C18 C23 112.4(2) . . ?
C19 C18 B1 127.3(2) . . ?
C23 C18 B1 120.2(2) . . ?
F6 C19 C20 114.4(2) . . ?
F6 C19 C18 120.8(2) . . ?
C20 C19 C18 124.8(3) . . ?
F7 C20 C21 119.7(3) . . ?
F7 C20 C19 120.6(3) . . ?
C21 C20 C19 119.7(3) . . ?
F8 C21 C20 121.3(3) . . ?
F8 C21 C22 120.0(3) . . ?
C20 C21 C22 118.7(3) . . ?
F9 C22 C23 121.3(3) . . ?
F9 C22 C21 119.1(3) . . ?
C23 C22 C21 119.6(3) . . ?
F10 C23 C22 116.3(3) . . ?
F10 C23 C18 118.9(3) . . ?
C22 C23 C18 124.8(3) . . ?
C25 C24 C29 112.5(2) . . ?
C25 C24 B1 127.4(2) . . ?
C29 C24 B1 120.1(2) . . ?
F11 C25 C24 121.1(2) . . ?
F11 C25 C26 114.0(2) . . ?
C24 C25 C26 124.9(3) . . ?
F12 C26 C27 120.1(2) . . ?
F12 C26 C25 120.7(3) . . ?
C27 C26 C25 119.3(3) . . ?
F13 C27 C28 121.1(3) . . ?
F13 C27 C26 120.4(3) . . ?
C28 C27 C26 118.5(3) . . ?
F14 C28 C27 119.9(3) . . ?
F14 C28 C29 120.2(3) . . ?
C27 C28 C29 119.9(3) . . ?
F15 C29 C28 115.2(2) . . ?
F15 C29 C24 120.0(2) . . ?
C28 C29 C24 124.8(2) . . ?
C33 C30 C31 108.7(2) . . ?
C33 C30 C32 106.6(3) . . ?
C31 C30 C32 107.3(3) . . ?
C33 C30 P1 109.17(19) . . ?
C31 C30 P1 111.9(2) . . ?
C32 C30 P1 113.0(2) . . ?
C37 C34 C36 106.8(3) . . ?
C37 C34 C35 108.0(3) . . ?
C36 C34 C35 107.5(2) . . ?
C37 C34 P1 110.8(2) . . ?
C36 C34 P1 111.8(2) . . ?
C35 C34 P1 111.8(2) . . ?
C40 C38 C41 106.4(3) . . ?
C40 C38 C39 108.1(3) . . ?
C41 C38 C39 108.5(3) . . ?
C40 C38 P1 110.8(2) . . ?
C41 C38 P1 111.0(2) . . ?
C39 C38 P1 111.9(2) . . ?
C1 B1 C18 114.3(2) . . ?
C1 B1 C12 105.6(2) . . ?
C18 B1 C12 113.0(2) . . ?
C1 B1 C24 108.9(2) . . ?
C18 B1 C24 104.5(2) . . ?
C12 B1 C24 110.6(2) . . ?
C101 Cl1 C101 59.5(5) 5_756 . ?
Cl5 Cl2 C104 91.5(7) . . ?
Cl5 Cl2 C103 73.8(15) . . ?
C104 Cl2 C103 22.1(9) . . ?
Cl5 Cl2 C102 54.9(8) . . ?
C104 Cl2 C102 41(2) . . ?
C103 Cl2 C102 35(3) . . ?
Cl5 Cl2 Cl3 106.7(7) . . ?
C104 Cl2 Cl3 30.8(10) . . ?
C103 Cl2 Cl3 51.8(5) . . ?
C102 Cl2 Cl3 52.3(5) . . ?
C102 Cl4 C103 49(3) . . ?
C102 Cl4 C105 56.0(8) . . ?
C103 Cl4 C105 78.1(17) . . ?
C102 Cl4 C104 40(2) . . ?
C103 Cl4 C104 20.6(11) . . ?
C105 Cl4 C104 85.7(6) . . ?
C102 Cl4 Cl3 55.5(6) . . ?
C103 Cl4 Cl3 54.7(6) . . ?
C105 Cl4 Cl3 111.3(5) . . ?
C104 Cl4 Cl3 35.4(6) . . ?
C102 Cl4 Cl5 21(2) . . ?
C103 Cl4 Cl5 42.5(19) . . ?
C105 Cl4 Cl5 41.9(3) . . ?
C104 Cl4 Cl5 44.2(4) . . ?
Cl3 Cl4 Cl5 71.2(3) . . ?
C104 Cl3 C103 20.7(8) . . ?
C104 Cl3 C102 40(2) . . ?
C103 Cl3 C102 35(3) . . ?
C104 Cl3 Cl4 55.9(5) . . ?
C103 Cl3 Cl4 36.5(12) . . ?
C102 Cl3 Cl4 35.7(19) . . ?
C104 Cl3 Cl2 32.3(7) . . ?
C103 Cl3 Cl2 51.8(5) . . ?
C102 Cl3 Cl2 51.9(5) . . ?
Cl4 Cl3 Cl2 81.8(3) . . ?
Cl2 Cl5 C102 83.5(8) . . ?
Cl2 Cl5 C105 131.5(7) . . ?
C102 Cl5 C105 52.5(11) . . ?
Cl2 Cl5 C104 47.0(6) . . ?
C102 Cl5 C104 40.2(19) . . ?
C105 Cl5 C104 84.5(6) . . ?
Cl2 Cl5 C103 67.8(12) . . ?
C102 Cl5 C103 35(3) . . ?
C105 Cl5 C103 64.3(13) . . ?
C104 Cl5 C103 23.6(7) . . ?
Cl2 Cl5 Cl4 91.3(6) . . ?
C102 Cl5 Cl4 18(3) . . ?
C105 Cl5 Cl4 40.6(3) . . ?
C104 Cl5 Cl4 44.4(4) . . ?
C103 Cl5 Cl4 28.3(15) . . ?
Cl1 C101 C101 66.1(6) 5_756 5_756 ?
Cl1 C101 Cl1 120.5(5) 5_756 . ?
C101 C101 Cl1 54.3(5) 5_756 . ?
C103 C102 C104 39(2) . . ?
C103 C102 Cl4 67(5) . . ?
C104 C102 Cl4 95(5) . . ?
C103 C102 C105 98(6) . . ?
C104 C102 C105 132(6) . . ?
Cl4 C102 C105 77(3) . . ?
C103 C102 Cl5 92(3) . . ?
C104 C102 Cl5 85.4(15) . . ?
Cl4 C102 Cl5 140(5) . . ?
C105 C102 Cl5 73.4(8) . . ?
C103 C102 Cl2 72.3(16) . . ?
C104 C102 Cl2 47.6(8) . . ?
Cl4 C102 Cl2 139(6) . . ?
C105 C102 Cl2 112.2(14) . . ?
Cl5 C102 Cl2 41.7(6) . . ?
C103 C102 Cl3 71.8(15) . . ?
C104 C102 Cl3 44.5(11) . . ?
Cl4 C102 Cl3 89(2) . . ?
C105 C102 Cl3 165(5) . . ?
Cl5 C102 Cl3 116.9(10) . . ?
Cl2 C102 Cl3 75.8(7) . . ?
C104 C103 C102 78(4) . . ?
C104 C103 Cl4 122(4) . . ?
C102 C103 Cl4 64(3) . . ?
C104 C103 Cl3 36.8(15) . . ?
C102 C103 Cl3 73.5(17) . . ?
Cl4 C103 Cl3 88.8(13) . . ?
C104 C103 Cl2 41.6(13) . . ?
C102 C103 Cl2 72.9(16) . . ?
Cl4 C103 Cl2 137(3) . . ?
Cl3 C103 Cl2 76.4(7) . . ?
C104 C103 Cl5 75(2) . . ?
C102 C103 Cl5 52.7(14) . . ?
Cl4 C103 Cl5 109(3) . . ?
Cl3 C103 Cl5 100.5(12) . . ?
Cl2 C103 Cl5 38.4(6) . . ?
C104 C103 C105 121(5) . . ?
C102 C103 C105 48(3) . . ?
Cl4 C103 C105 60(2) . . ?
Cl3 C103 C105 121(3) . . ?
Cl2 C103 C105 93.3(17) . . ?
Cl5 C103 C105 55.2(13) . . ?
C103 C104 C102 63(5) . . ?
C103 C104 Cl3 122(2) . . ?
C102 C104 Cl3 95(3) . . ?
C103 C104 Cl2 116.3(19) . . ?
C102 C104 Cl2 92(2) . . ?
Cl3 C104 Cl2 117.0(16) . . ?
C103 C104 Cl5 82(3) . . ?
C102 C104 Cl5 54.4(11) . . ?
Cl3 C104 Cl5 130.1(15) . . ?
Cl2 C104 Cl5 41.5(7) . . ?
C103 C104 Cl4 38(3) . . ?
C102 C104 Cl4 45(3) . . ?
Cl3 C104 Cl4 88.7(8) . . ?
Cl2 C104 Cl4 132.8(9) . . ?
Cl5 C104 Cl4 91.4(6) . . ?
C102 C105 Cl4 47(2) . . ?
C102 C105 Cl5 54.1(10) . . ?
Cl4 C105 Cl5 97.4(6) . . ?
C102 C105 C103 34(3) . . ?
Cl4 C105 C103 41.6(6) . . ?
Cl5 C105 C103 60.6(6) . . ?
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 C3 1.860(3) . ?
P1 C30 1.891(3) . ?
P1 C38 1.899(3) . ?
P1 C34 1.902(3) . ?
F1 C13 1.355(3) . ?
F2 C14 1.347(3) . ?
F3 C15 1.342(3) . ?
F4 C16 1.346(4) . ?
F5 C17 1.357(3) . ?
F6 C19 1.345(3) . ?
F7 C20 1.345(3) . ?
F8 C21 1.346(3) . ?
F9 C22 1.349(3) . ?
F10 C23 1.353(3) . ?
F11 C25 1.350(3) . ?
F12 C26 1.345(3) . ?
F13 C27 1.345(3) . ?
F14 C28 1.346(3) . ?
F15 C29 1.357(3) . ?
C1 C2 1.531(3) . ?
C1 B1 1.650(4) . ?
C2 C3 1.565(4) . ?
C3 C4 1.509(4) . ?
C4 C5 1.324(4) . ?
C5 C6 1.475(4) . ?
C6 C11 1.381(5) . ?
C6 C7 1.399(4) . ?
C7 C8 1.380(5) . ?
C8 C9 1.374(6) . ?
C9 C10 1.394(5) . ?
C10 C11 1.381(5) . ?
C12 C17 1.386(4) . ?
C12 C13 1.397(4) . ?
C12 B1 1.658(4) . ?
C13 C14 1.376(4) . ?
C14 C15 1.381(5) . ?
C15 C16 1.368(5) . ?
C16 C17 1.390(4) . ?
C18 C19 1.392(4) . ?
C18 C23 1.393(4) . ?
C18 B1 1.658(4) . ?
C19 C20 1.380(4) . ?
C20 C21 1.365(4) . ?
C21 C22 1.380(4) . ?
C22 C23 1.373(4) . ?
C24 C25 1.381(4) . ?
C24 C29 1.386(4) . ?
C24 B1 1.669(4) . ?
C25 C26 1.391(4) . ?
C26 C27 1.375(4) . ?
C27 C28 1.368(4) . ?
C28 C29 1.379(4) . ?
C30 C33 1.538(4) . ?
C30 C31 1.545(4) . ?
C30 C32 1.546(4) . ?
C34 C37 1.538(5) . ?
C34 C36 1.542(4) . ?
C34 C35 1.542(4) . ?
C38 C40 1.534(5) . ?
C38 C41 1.541(5) . ?
C38 C39 1.546(4) . ?
Cl1 C101 1.588(11) 5_756 ?
Cl1 C101 1.787(8) . ?
Cl2 Cl5 1.137(13) . ?
Cl2 C104 1.255(13) . ?
Cl2 C103 1.695(10) . ?
Cl2 C102 1.700(10) . ?
Cl2 Cl3 2.096(13) . ?
Cl4 C102 1.21(5) . ?
Cl4 C103 1.23(4) . ?
Cl4 C105 1.614(9) . ?
Cl4 C104 1.719(10) . ?
Cl4 Cl3 2.075(8) . ?
Cl4 Cl5 2.458(8) . ?
Cl3 C104 1.203(18) . ?
Cl3 C103 1.694(10) . ?
Cl3 C102 1.710(10) . ?
Cl5 C102 1.400(18) . ?
Cl5 C105 1.657(9) . ?
Cl5 C104 1.716(9) . ?
Cl5 C103 1.76(3) . ?
C101 Cl1 1.588(11) 5_756 ?
C101 C101 1.685(16) 5_756 ?
C102 C103 1.01(8) . ?
C102 C104 1.11(4) . ?
C102 C105 1.37(2) . ?
C103 C104 0.711(18) . ?
C103 C105 1.82(5) . ?
