#------------------------------------------------------------------------------
#$Date: 2023-08-02 00:58:50 +0300 (Wed, 02 Aug 2023) $
#$Revision: 285406 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/19/7131963.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_7131963
loop_
_publ_author_name
'Mandal, Dipendu'
'Qu, Zheng-wang'
'Grimme, Stefan'
'Stephan, Douglas W.'
_publ_section_title
;
 Electron-deficient cyclopropenium cations as Lewis acids in FLP chemistry
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D3CC02684A
_journal_year                    2023
_chemical_formula_moiety         'B C18 Cl F15, C33 H27 P'
_chemical_formula_sum            'C51 H27 B Cl F15 P'
_chemical_formula_weight         1002.009
_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_Int_Tables_number      2
_audit_creation_date             2022-12-01
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-04-25 deposited with the CCDC.	2023-08-01 downloaded from the CCDC.
;
_cell_angle_alpha                97.878(9)
_cell_angle_beta                 90.337(8)
_cell_angle_gamma                109.858(8)
_cell_formula_units_Z            2
_cell_length_a                   12.216(4)
_cell_length_b                   12.340(4)
_cell_length_c                   15.353(5)
_cell_measurement_reflns_used    2817
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      21.44
_cell_measurement_theta_min      3.13
_cell_volume                     2152.8(12)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      150.00
_diffrn_measured_fraction_theta_full 0.9943
_diffrn_measured_fraction_theta_max 0.9943
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1936
_diffrn_reflns_av_unetI/netI     0.1922
_diffrn_reflns_Laue_measured_fraction_full 0.9943
_diffrn_reflns_Laue_measured_fraction_max 0.9943
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            43510
_diffrn_reflns_point_group_measured_fraction_full 0.9943
_diffrn_reflns_point_group_measured_fraction_max 0.9943
_diffrn_reflns_theta_full        24.9990
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.38
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.230
_exptl_absorpt_correction_T_max  0.7260
_exptl_absorpt_correction_T_min  0.6349
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1367 before and 0.1030 after correction.
The Ratio of minimum to maximum transmission is 0.8745.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1011.402
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.2917
_refine_diff_density_min         -1.4492
_refine_diff_density_rms         0.1901
_refine_ls_d_res_high            0.8409
_refine_ls_d_res_low             6.0286
_refine_ls_goodness_of_fit_ref   1.0543
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    53
_refine_ls_number_parameters     622
_refine_ls_number_reflns         7547
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0543
_refine_ls_R_factor_all          0.1566
_refine_ls_R_factor_gt           0.0771
_refine_ls_shift/su_max          -0.0008
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1123P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1900
_refine_ls_wR_factor_ref         0.2466
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              14
_reflns_limit_h_min              -14
_reflns_limit_k_max              14
_reflns_limit_k_min              -14
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                4076
_reflns_number_total             7547
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d3cc02684a2.cif
_cod_data_source_block           1_CCDC8
_cod_database_code               7131963
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C40(H40)
2.b Secondary CH2 refined with riding coordinates:
 C66(H66a,H66b)
2.c Aromatic/amide H refined with riding coordinates:
 C25(H25), C27(H27), C28(H28), C30(H30), C37(H37), C39(H39), C41(H41),
 C48(H48), C49(H49), C50(H50), C52(H52), C53(H53), C54(H54), C56(H56), C57(H57),
  C58(H58), C59(H59), C60(H60), C61(H61), C62(H62), C63(H63), C64(H64),
 C65(H65), C67(H67)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -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_refinement_flags_posn
Cl1 Cl 0.94008(12) 0.60515(12) 0.31914(10) 0.0333(4) Uani 1.000000 .
P2 P 0.75535(13) 1.07863(13) -0.27280(10) 0.0246(4) Uani 1.000000 .
F1 F 0.6206(3) 0.2969(3) 0.3463(2) 0.0354(9) Uani 1.000000 .
F2 F 0.8266(3) 0.7894(3) 0.3468(2) 0.0308(8) Uani 1.000000 .
F3 F 0.8370(3) 0.4219(3) 0.4366(2) 0.0373(9) Uani 1.000000 .
F4 F 0.6251(3) 0.8401(3) 0.1055(2) 0.0389(9) Uani 1.000000 .
F5 F 0.5966(3) 0.6421(3) 0.3891(2) 0.0360(9) Uani 1.000000 .
F6 F 0.7649(3) 0.9289(3) 0.2554(2) 0.0331(8) Uani 1.000000 .
F7 F 0.5581(3) 0.6599(3) 0.5582(2) 0.0447(10) Uani 1.000000 .
F8 F 0.6095(3) 0.0935(3) 0.2598(2) 0.0409(9) Uani 1.000000 .
F9 F 0.5589(3) 0.6089(3) 0.0450(2) 0.0529(11) Uani 1.000000 .
F10 F 0.7903(4) 0.4357(4) 0.6046(2) 0.0540(11) Uani 1.000000 .
F11 F 0.6156(3) 0.4659(3) 0.1343(2) 0.0496(11) Uani 1.000000 .
F12 F 0.8666(4) 0.4863(3) 0.1339(2) 0.0518(11) Uani 1.000000 .
F13 F 0.7212(4) 0.0801(3) 0.1082(3) 0.0566(11) Uani 1.000000 .
F14 F 0.6532(4) 0.5592(3) 0.6694(2) 0.0552(11) Uani 1.000000 .
C15 C 0.7046(5) 1.0341(5) -0.3869(4) 0.0259(13) Uani 1.000000 .
F16 F 0.8503(5) 0.2795(4) 0.0477(3) 0.0789(15) Uani 1.000000 .
C17 C 0.9734(4) 1.0824(5) -0.1908(4) 0.0235(13) Uani 1.000000 .
C18 C 0.7286(5) 0.6187(4) 0.2451(4) 0.0240(13) Uani 1.000000 .
C19 C 0.7262(5) 0.5362(5) 0.4023(4) 0.0238(13) Uani 1.000000 .
C20 C 0.7614(5) 0.7386(5) 0.2708(4) 0.0244(13) Uani 1.000000 .
C21 C 0.6807(5) 0.9674(5) -0.2090(4) 0.0232(13) Uani 1.000000 .
C22 C 0.7287(5) 0.8140(5) 0.2260(4) 0.0245(13) Uani 1.000000 .
C23 C 0.7494(5) 0.4056(5) 0.2485(4) 0.0240(13) Uani 1.000000 .
C24 C 0.6600(5) 0.7705(5) 0.1494(4) 0.0256(13) Uani 1.000000 .
C25 C 0.6106(5) 0.7656(5) -0.1876(4) 0.0271(14) Uani 1.000000 .
H25 H 0.6012(5) 0.6866(5) -0.2081(4) 0.0325(16) Uiso 1.000000 R
C26 C 0.6834(5) 0.3002(5) 0.2743(4) 0.0258(14) Uani 1.000000 .
C27 C 0.6717(5) 0.8512(5) -0.2356(4) 0.0249(13) Uani 1.000000 .
H27 H 0.7080(5) 0.8314(5) -0.2870(4) 0.0299(16) Uiso 1.000000 R
C28 C 0.6302(5) 0.9933(5) -0.1309(4) 0.0332(15) Uani 1.000000 .
H28 H 0.6357(5) 1.0714(5) -0.1110(4) 0.0398(18) Uiso 1.000000 R
C29 C 1.0359(4) 1.1392(5) -0.1084(4) 0.0258(14) Uani 1.000000 .
C30 C 0.6084(5) 0.9354(5) -0.4151(4) 0.0274(14) Uani 1.000000 .
H30 H 0.5644(5) 0.8904(5) -0.3735(4) 0.0329(17) Uiso 1.000000 R
C31 C 0.6523(5) 0.5914(5) 0.4393(4) 0.0262(14) Uani 1.000000 .
C32 C 0.7669(5) 0.4828(5) 0.4634(4) 0.0300(14) Uani 1.000000 .
C33 C 0.6284(5) 0.6014(5) 0.5270(4) 0.0335(15) Uani 1.000000 .
C34 C 0.7302(6) 0.1840(5) 0.1536(4) 0.0338(15) Uani 1.000000 .
C35 C 0.6754(6) 0.5493(5) 0.5831(4) 0.0346(15) Uani 1.000000 .
C36 C 0.6265(5) 0.6537(5) 0.1203(4) 0.0352(16) Uani 1.000000 .
C37 C 1.0899(5) 1.0834(5) -0.0590(4) 0.0329(15) Uani 1.000000 .
H37 H 1.0858(5) 1.0058(5) -0.0795(4) 0.0395(18) Uiso 1.000000 R
C38 C 0.6585(5) 0.5814(5) 0.1674(4) 0.0331(15) Uani 1.000000 .
C39 C 0.9313(5) 0.8800(5) -0.4033(4) 0.0345(15) Uani 1.000000 .
H39 H 0.9014(5) 0.9308(5) -0.4289(4) 0.0414(18) Uiso 1.000000 R
C40 C 0.9086(5) 1.1041(5) -0.2682(4) 0.0274(14) Uani 1.000000 .
H40 H 0.9565(5) 1.1636(5) -0.3036(4) 0.0329(17) Uiso 1.000000 R
C41 C 0.5729(5) 0.9073(5) -0.0827(4) 0.0347(15) Uani 1.000000 .
H41 H 0.5397(5) 0.9268(5) -0.0297(4) 0.0416(19) Uiso 1.000000 R
C42 C 0.8038(6) 0.3919(5) 0.1702(4) 0.0362(16) Uani 1.000000 .
C43 C 0.7453(5) 0.4888(5) 0.5512(4) 0.0323(15) Uani 1.000000 .
C44 C 0.6731(5) 0.1918(5) 0.2298(4) 0.0285(14) Uani 1.000000 .
B45 B 0.7694(6) 0.5350(6) 0.3026(4) 0.0272(16) Uani 1.000000 .
C46 C 0.9521(5) 1.0033(5) -0.2594(4) 0.0272(14) Uani 1.000000 .
C47 C 0.7953(6) 0.2854(5) 0.1234(4) 0.0413(17) Uani 1.000000 .
C48 C 0.5628(5) 0.7933(5) -0.1101(4) 0.0344(15) Uani 1.000000 .
H48 H 0.5233(5) 0.7344(5) -0.0762(4) 0.0413(18) Uiso 1.000000 R
C49 C 0.6402(5) 0.9668(6) -0.5641(4) 0.0390(16) Uani 1.000000 .
H49 H 0.6193(5) 0.9429(6) -0.6252(4) 0.047(2) Uiso 1.000000 R
C50 C 1.0038(5) 0.8252(5) -0.2767(4) 0.0328(15) Uani 1.000000 .
H50 H 1.0245(5) 0.8389(5) -0.2155(4) 0.0393(18) Uiso 1.000000 R
C51 C 0.7254(5) 1.2090(5) -0.2334(4) 0.0271(14) Uani 1.000000 .
C52 C 0.9443(5) 0.7848(6) -0.4554(4) 0.0407(17) Uani 1.000000 .
H52 H 0.9239(5) 0.7710(6) -0.5167(4) 0.049(2) Uiso 1.000000 R
C53 C 0.7667(5) 1.0989(6) -0.4484(4) 0.0433(18) Uani 1.000000 .
H53 H 0.8322(5) 1.1670(6) -0.4299(4) 0.052(2) Uiso 1.000000 R
C54 C 0.5771(5) 0.9031(5) -0.5041(4) 0.0326(15) Uani 1.000000 .
H54 H 0.5109(5) 0.8360(5) -0.5235(4) 0.0391(18) Uiso 1.000000 R
C55 C 0.9620(5) 0.9015(5) -0.3132(4) 0.0281(14) Uani 1.000000 .
C56 C 0.9864(5) 0.7101(6) -0.4193(4) 0.0387(16) Uani 1.000000 .
H56 H 0.9958(5) 0.6455(6) -0.4557(4) 0.046(2) Uiso 1.000000 R
C57 C 0.6366(5) 1.2329(6) -0.2707(5) 0.0423(17) Uani 1.000000 .
H57 H 0.5923(5) 1.1819(6) -0.3204(5) 0.051(2) Uiso 1.000000 R
C58 C 1.1495(5) 1.1409(6) 0.0201(5) 0.0445(18) Uani 1.000000 .
H58 H 1.1842(5) 1.1014(6) 0.0543(5) 0.053(2) Uiso 1.000000 R
C59 C 1.0155(5) 0.7293(5) -0.3290(4) 0.0383(16) Uani 1.000000 .
H59 H 1.0433(5) 0.6769(5) -0.3036(4) 0.046(2) Uiso 1.000000 R
C60 C 1.1596(6) 1.2532(7) 0.0498(5) 0.055(2) Uani 1.000000 .
H60 H 1.1985(6) 1.2909(7) 0.1051(5) 0.065(2) Uiso 1.000000 R
C61 C 0.7336(6) 1.0649(7) -0.5362(4) 0.050(2) Uani 1.000000 .
H61 H 0.7762(6) 1.1101(7) -0.5782(4) 0.060(2) Uiso 1.000000 R
C62 C 1.0502(7) 1.2557(6) -0.0806(5) 0.060(2) Uani 1.000000 .
H62 H 1.0175(7) 1.2962(6) -0.1156(5) 0.072(3) Uiso 1.000000 R
C63 C 1.1117(8) 1.3122(7) -0.0023(6) 0.075(3) Uani 1.000000 .
H63 H 1.1217(8) 1.3917(7) 0.0163(6) 0.090(3) Uiso 1.000000 R
C64 C 0.6101(6) 1.3291(6) -0.2380(5) 0.050(2) Uani 1.000000 .
H64 H 0.5474(6) 1.3438(6) -0.2649(5) 0.061(2) Uiso 1.000000 R
C65 C 0.7831(9) 1.2776(9) -0.1597(8) 0.135(5) Uani 1.000000 .
H65 H 0.8432(9) 1.2601(9) -0.1316(8) 0.162(7) Uiso 1.000000 R
C66 C 0.7543(11) 1.3745(10) -0.1247(10) 0.171(7) Uani 1.000000 .
H66a H 0.7281(11) 1.3631(10) -0.0647(10) 0.205(9) Uiso 1.000000 R
H66b H 0.8268(11) 1.4432(10) -0.1182(10) 0.205(9) Uiso 1.000000 R
C67 C 0.6710(7) 1.4023(7) -0.1689(7) 0.079(3) Uani 1.000000 .
H67 H 0.6574(7) 1.4730(7) -0.1501(7) 0.095(4) Uiso 1.000000 R
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
B 0.00141 0.00067 2.05450 1.33260 1.09790 0.70680 23.21850 1.02100 60.34980
0.14030 -0.19320 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.14873 0.16029 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55740 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.01794 0.01033 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.27760 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
P 0.10434 0.09671 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11490 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
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
C21 P2 C15 110.3(3) . . ?
C40 P2 C15 107.0(3) . . ?
C40 P2 C21 110.8(3) . . ?
C51 P2 C15 108.3(3) . . ?
C51 P2 C21 109.1(3) . . ?
C51 P2 C40 111.4(3) . . ?
C30 C15 P2 122.5(4) . . ?
C53 C15 P2 118.3(4) . . ?
C53 C15 C30 119.2(5) . . ?
C40 C17 C29 141.9(5) . . ?
C46 C17 C29 151.0(6) . . ?
C46 C17 C40 65.1(4) . . ?
C38 C18 C20 112.1(5) . . ?
B45 C18 C20 122.2(5) . . ?
B45 C18 C38 125.7(5) . . ?
C32 C19 C31 111.7(5) . . ?
B45 C19 C31 126.9(5) . . ?
B45 C19 C32 121.4(5) . . ?
C18 C20 F2 120.0(5) . . ?
C22 C20 F2 114.8(5) . . ?
C22 C20 C18 125.1(5) . . ?
C27 C21 P2 120.8(4) . . ?
C28 C21 P2 121.4(4) . . ?
C28 C21 C27 117.8(5) . . ?
C20 C22 F6 121.2(5) . . ?
C24 C22 F6 119.6(5) . . ?
C24 C22 C20 119.2(5) . . ?
C42 C23 C26 113.0(5) . . ?
B45 C23 C26 125.9(5) . . ?
B45 C23 C42 121.0(5) . . ?
C22 C24 F4 120.9(5) . . ?
C36 C24 F4 120.8(5) . . ?
C36 C24 C22 118.2(5) . . ?
C27 C25 H25 119.6(3) . . ?
C48 C25 H25 119.6(4) . . ?
C48 C25 C27 120.8(5) . . ?
C23 C26 F1 121.1(5) . . ?
C44 C26 F1 114.1(5) . . ?
C44 C26 C23 124.8(5) . . ?
C25 C27 C21 120.3(5) . . ?
H27 C27 C21 119.8(3) . . ?
H27 C27 C25 119.8(3) . . ?
H28 C28 C21 119.6(3) . . ?
C41 C28 C21 120.9(6) . . ?
C41 C28 H28 119.6(4) . . ?
C37 C29 C17 121.5(5) . . ?
C62 C29 C17 119.1(5) . . ?
C62 C29 C37 119.2(6) . . ?
H30 C30 C15 120.2(3) . . ?
C54 C30 C15 119.6(5) . . ?
C54 C30 H30 120.2(4) . . ?
C19 C31 F5 121.0(5) . . ?
C33 C31 F5 114.2(5) . . ?
C33 C31 C19 124.8(5) . . ?
C19 C32 F3 118.8(5) . . ?
C43 C32 F3 115.2(5) . . ?
C43 C32 C19 125.9(5) . . ?
C31 C33 F7 121.1(5) . . ?
C35 C33 F7 119.6(6) . . ?
C35 C33 C31 119.4(5) . . ?
C44 C34 F13 121.1(5) . . ?
C47 C34 F13 120.3(6) . . ?
C47 C34 C44 118.6(5) . . ?
C33 C35 F14 119.8(6) . . ?
C43 C35 F14 120.7(6) . . ?
C43 C35 C33 119.5(5) . . ?
C24 C36 F9 119.3(5) . . ?
C38 C36 F9 119.8(5) . . ?
C38 C36 C24 120.8(5) . . ?
H37 C37 C29 120.1(3) . . ?
C58 C37 C29 119.9(6) . . ?
C58 C37 H37 120.1(4) . . ?
C18 C38 F11 119.9(5) . . ?
C36 C38 F11 115.7(5) . . ?
C36 C38 C18 124.4(5) . . ?
C52 C39 H39 119.9(4) . . ?
C55 C39 H39 119.9(3) . . ?
C55 C39 C52 120.1(6) . . ?
C17 C40 P2 123.5(4) . . ?
H40 C40 P2 115.84(19) . . ?
H40 C40 C17 115.8(3) . . ?
C46 C40 P2 119.6(4) . . ?
C46 C40 C17 50.1(3) . . ?
C46 C40 H40 115.8(3) . . ?
H41 C41 C28 119.5(4) . . ?
C48 C41 C28 120.9(6) . . ?
C48 C41 H41 119.5(4) . . ?
C23 C42 F12 120.2(5) . . ?
C47 C42 F12 115.7(5) . . ?
C47 C42 C23 124.0(6) . . ?
C32 C43 F10 121.1(5) . . ?
C35 C43 F10 120.3(5) . . ?
C35 C43 C32 118.5(5) . . ?
C26 C44 F8 121.4(5) . . ?
C34 C44 F8 119.1(5) . . ?
C34 C44 C26 119.5(5) . . ?
C18 B45 Cl1 105.7(4) . . ?
C19 B45 Cl1 103.7(4) . . ?
C19 B45 C18 114.4(5) . . ?
C23 B45 Cl1 103.2(4) . . ?
C23 B45 C18 113.2(5) . . ?
C23 B45 C19 114.9(5) . . ?
C40 C46 C17 64.8(4) . . ?
C55 C46 C17 155.4(6) . . ?
C55 C46 C40 139.3(5) . . ?
C34 C47 F16 119.5(6) . . ?
C42 C47 F16 120.5(6) . . ?
C42 C47 C34 120.0(6) . . ?
C41 C48 C25 119.2(6) . . ?
H48 C48 C25 120.4(4) . . ?
H48 C48 C41 120.4(4) . . ?
C54 C49 H49 120.0(4) . . ?
C61 C49 H49 120.0(4) . . ?
C61 C49 C54 119.9(6) . . ?
C55 C50 H50 119.7(4) . . ?
C59 C50 H50 119.7(4) . . ?
C59 C50 C55 120.6(6) . . ?
C57 C51 P2 121.1(5) . . ?
C65 C51 P2 119.4(5) . . ?
C65 C51 C57 119.2(6) . . ?
H52 C52 C39 119.7(4) . . ?
C56 C52 C39 120.6(6) . . ?
C56 C52 H52 119.7(4) . . ?
H53 C53 C15 120.0(4) . . ?
C61 C53 C15 120.0(6) . . ?
C61 C53 H53 120.0(4) . . ?
C49 C54 C30 120.5(6) . . ?
H54 C54 C30 119.7(4) . . ?
H54 C54 C49 119.7(4) . . ?
C46 C55 C39 120.0(5) . . ?
C50 C55 C39 119.1(6) . . ?
C50 C55 C46 120.9(5) . . ?
H56 C56 C52 120.0(4) . . ?
C59 C56 C52 119.9(6) . . ?
C59 C56 H56 120.0(4) . . ?
H57 C57 C51 119.5(4) . . ?
C64 C57 C51 121.0(7) . . ?
C64 C57 H57 119.5(4) . . ?
H58 C58 C37 119.4(4) . . ?
C60 C58 C37 121.3(6) . . ?
C60 C58 H58 119.4(4) . . ?
C56 C59 C50 119.7(6) . . ?
H59 C59 C50 120.2(4) . . ?
H59 C59 C56 120.2(4) . . ?
H60 C60 C58 120.4(4) . . ?
C63 C60 C58 119.1(6) . . ?
C63 C60 H60 120.4(4) . . ?
C53 C61 C49 120.8(6) . . ?
H61 C61 C49 119.6(4) . . ?
H61 C61 C53 119.6(4) . . ?
H62 C62 C29 120.0(4) . . ?
C63 C62 C29 119.9(7) . . ?
C63 C62 H62 120.0(5) . . ?
C62 C63 C60 120.5(7) . . ?
H63 C63 C60 119.8(4) . . ?
H63 C63 C62 119.8(5) . . ?
H64 C64 C57 119.6(4) . . ?
C67 C64 C57 120.8(7) . . ?
C67 C64 H64 119.6(4) . . ?
H65 C65 C51 120.1(4) . . ?
C66 C65 C51 119.9(8) . . ?
C66 C65 H65 120.1(6) . . ?
H66a C66 C65 107.5(9) . . ?
H66b C66 C65 107.5(7) . . ?
H66b C66 H66a 106.97704809(2) . . ?
C67 C66 C65 119.4(10) . . ?
C67 C66 H66a 107.5(8) . . ?
C67 C66 H66b 107.5(7) . . ?
C66 C67 C64 119.2(7) . . ?
H67 C67 C64 120.4(4) . . ?
H67 C67 C66 120.4(5) . . ?
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
Cl1 B45 1.967(7) . ?
P2 C15 1.801(6) . ?
P2 C21 1.790(6) . ?
P2 C40 1.790(6) . ?
P2 C51 1.796(6) . ?
F1 C26 1.345(6) . ?
F2 C20 1.356(6) . ?
F3 C32 1.351(6) . ?
F4 C24 1.333(6) . ?
F5 C31 1.364(6) . ?
F6 C22 1.343(6) . ?
F7 C33 1.349(6) . ?
F8 C44 1.344(6) . ?
F9 C36 1.351(7) . ?
F10 C43 1.338(6) . ?
F11 C38 1.362(6) . ?
F12 C42 1.353(6) . ?
F13 C34 1.341(6) . ?
F14 C35 1.351(6) . ?
C15 C30 1.389(8) . ?
C15 C53 1.382(8) . ?
F16 C47 1.352(7) . ?
C17 C29 1.433(8) . ?
C17 C40 1.526(7) . ?
C17 C46 1.294(8) . ?
C18 C20 1.394(7) . ?
C18 C38 1.391(8) . ?
C18 B45 1.640(8) . ?
C19 C31 1.385(7) . ?
C19 C32 1.396(8) . ?
C19 B45 1.621(9) . ?
C20 C22 1.386(7) . ?
C21 C27 1.403(7) . ?
C21 C28 1.398(8) . ?
C22 C24 1.373(8) . ?
C23 C26 1.390(7) . ?
C23 C42 1.394(8) . ?
C23 B45 1.634(8) . ?
C24 C36 1.366(8) . ?
C25 H25 0.9500 . ?
C25 C27 1.379(8) . ?
C25 C48 1.380(8) . ?
C26 C44 1.381(8) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C28 C41 1.371(8) . ?
C29 C37 1.390(8) . ?
C29 C62 1.393(9) . ?
C30 H30 0.9500 . ?
C30 C54 1.383(8) . ?
C31 C33 1.378(8) . ?
C32 C43 1.370(8) . ?
C33 C35 1.372(8) . ?
C34 C44 1.373(9) . ?
C34 C47 1.379(8) . ?
C35 C43 1.366(8) . ?
C36 C38 1.373(8) . ?
C37 H37 0.9500 . ?
C37 C58 1.382(9) . ?
C39 H39 0.9500 . ?
C39 C52 1.385(8) . ?
C39 C55 1.397(8) . ?
C40 H40 1.0000 . ?
C40 C46 1.530(8) . ?
C41 H41 0.9500 . ?
C41 C48 1.375(8) . ?
C42 C47 1.380(8) . ?
C46 C55 1.447(8) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C49 C54 1.362(8) . ?
C49 C61 1.365(9) . ?
C50 H50 0.9500 . ?
C50 C55 1.388(8) . ?
C50 C59 1.387(8) . ?
C51 C57 1.359(8) . ?
C51 C65 1.348(10) . ?
C52 H52 0.9500 . ?
C52 C56 1.370(9) . ?
C53 H53 0.9500 . ?
C53 C61 1.371(9) . ?
C54 H54 0.9500 . ?
C56 H56 0.9500 . ?
C56 C59 1.396(9) . ?
C57 H57 0.9500 . ?
C57 C64 1.366(9) . ?
C58 H58 0.9500 . ?
C58 C60 1.361(9) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C60 C63 1.398(10) . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?
C62 C63 1.378(9) . ?
C63 H63 0.9500 . ?
C64 H64 0.9500 . ?
C64 C67 1.329(10) . ?
C65 H65 0.9500 . ?
C65 C66 1.398(11) . ?
C66 H66a 0.9900 . ?
C66 H66b 0.9900 . ?
C66 C67 1.381(13) . ?
C67 H67 0.9500 . ?
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
Cl1 B45 C18 C20 -53.0(5) . . . . ?
Cl1 B45 C18 C38 127.5(4) . . . . ?
Cl1 B45 C19 C31 120.5(4) . . . . ?
Cl1 B45 C19 C32 -56.3(5) . . . . ?
Cl1 B45 C23 C26 123.5(4) . . . . ?
Cl1 B45 C23 C42 -54.1(5) . . . . ?
P2 C15 C30 C54 -177.1(5) . . . . ?
P2 C15 C53 C61 177.2(5) . . . . ?
P2 C21 C27 C25 -177.8(4) . . . . ?
P2 C21 C28 C41 179.8(5) . . . . ?
P2 C40 C17 C29 -91.0(6) . . . . ?
P2 C40 C17 C46 102.7(6) . . . . ?
P2 C40 C46 C17 -110.6(6) . . . . ?
P2 C40 C46 C55 76.0(6) . . . . ?
P2 C51 C57 C64 176.7(5) . . . . ?
P2 C51 C65 C66 -175.2(11) . . . . ?
F1 C26 C23 C42 -177.0(5) . . . . ?
F1 C26 C23 B45 5.3(7) . . . . ?
F1 C26 C44 F8 -2.9(5) . . . . ?
F1 C26 C44 C34 177.9(5) . . . . ?
F2 C20 C18 C38 177.7(5) . . . . ?
F2 C20 C18 B45 -1.8(6) . . . . ?
F2 C20 C22 F6 3.0(5) . . . . ?
F2 C20 C22 C24 -178.3(5) . . . . ?
F3 C32 C19 C31 177.8(5) . . . . ?
F3 C32 C19 B45 -4.9(7) . . . . ?
F3 C32 C43 F10 -1.0(6) . . . . ?
F3 C32 C43 C35 179.8(5) . . . . ?
F4 C24 C22 F6 -2.5(6) . . . . ?
F4 C24 C22 C20 178.8(5) . . . . ?
F4 C24 C36 F9 1.2(6) . . . . ?
F4 C24 C36 C38 -177.4(6) . . . . ?
F5 C31 C19 C32 -175.4(5) . . . . ?
F5 C31 C19 B45 7.5(7) . . . . ?
F5 C31 C33 F7 -1.8(5) . . . . ?
F5 C31 C33 C35 177.1(5) . . . . ?
F6 C22 C20 C18 -179.7(5) . . . . ?
F6 C22 C24 C36 178.7(5) . . . . ?
F7 C33 C31 C19 177.9(5) . . . . ?
F7 C33 C35 F14 -1.5(6) . . . . ?
F7 C33 C35 C43 179.1(6) . . . . ?
F8 C44 C26 C23 178.6(5) . . . . ?
F8 C44 C34 F13 1.5(6) . . . . ?
F8 C44 C34 C47 -180.0(6) . . . . ?
F9 C36 C24 C22 -179.9(5) . . . . ?
F9 C36 C38 F11 -1.6(7) . . . . ?
F9 C36 C38 C18 179.4(5) . . . . ?
F10 C43 C32 C19 -178.9(5) . . . . ?
F10 C43 C35 F14 1.9(7) . . . . ?
F10 C43 C35 C33 -178.8(6) . . . . ?
F11 C38 C18 C20 -178.0(6) . . . . ?
F11 C38 C18 B45 1.5(7) . . . . ?
F11 C38 C36 C24 177.0(5) . . . . ?
F12 C42 C23 C26 176.6(6) . . . . ?
F12 C42 C23 B45 -5.5(7) . . . . ?
F12 C42 C47 F16 1.8(7) . . . . ?
F12 C42 C47 C34 -178.0(6) . . . . ?
F13 C34 C44 C26 -179.3(5) . . . . ?
F13 C34 C47 F16 -0.1(7) . . . . ?
F13 C34 C47 C42 179.7(6) . . . . ?
F14 C35 C33 C31 179.6(6) . . . . ?
F14 C35 C43 C32 -178.9(6) . . . . ?
C15 C30 C54 C49 0.5(7) . . . . ?
C15 C53 C61 C49 -0.5(8) . . . . ?
F16 C47 C34 C44 -178.7(6) . . . . ?
F16 C47 C42 C23 179.6(6) . . . . ?
C17 C29 C37 C58 179.9(5) . . . . ?
C17 C29 C62 C63 -178.9(7) . . . . ?
C17 C40 C46 C55 -173.4(5) . . . . ?
C17 C46 C55 C39 -161.0(13) . . . . ?
C17 C46 C55 C50 17.7(14) . . . . ?
C18 C20 C22 C24 -1.0(7) . . . . ?
C18 C38 C36 C24 -2.0(8) . . . . ?
C18 B45 C19 C31 5.9(6) . . . . ?
C18 B45 C19 C32 -170.9(5) . . . . ?
C18 B45 C23 C26 -122.7(5) . . . . ?
C18 B45 C23 C42 59.7(6) . . . . ?
C19 C31 C33 C35 -3.2(7) . . . . ?
C19 C32 C43 C35 1.9(7) . . . . ?
C19 B45 C23 C26 11.3(6) . . . . ?
C19 B45 C23 C42 -166.2(5) . . . . ?
C20 C22 C24 C36 -0.0(6) . . . . ?
C21 C27 C25 C48 -3.6(6) . . . . ?
C21 C28 C41 C48 -0.4(7) . . . . ?
C22 C24 C36 C38 1.4(7) . . . . ?
C23 C26 C44 C34 -0.6(7) . . . . ?
C23 C42 C47 C34 -0.2(8) . . . . ?
C25 C48 C41 C28 -0.4(7) . . . . ?
C26 C44 C34 C47 -0.7(7) . . . . ?
C29 C37 C58 C60 -1.9(7) . . . . ?
C29 C62 C63 C60 -0.3(9) . . . . ?
C30 C54 C49 C61 -1.6(7) . . . . ?
C31 C33 C35 C43 0.2(7) . . . . ?
C32 C43 C35 C33 0.4(7) . . . . ?
C37 C58 C60 C63 -2.1(8) . . . . ?
C39 C52 C56 C59 0.6(7) . . . . ?
C39 C55 C46 C40 4.5(8) . . . . ?
C39 C55 C50 C59 0.3(7) . . . . ?
C40 C46 C55 C50 -176.7(7) . . . . ?
C46 C55 C50 C59 -178.5(5) . . . . ?
C50 C59 C56 C52 -1.3(7) . . . . ?
C51 C57 C64 C67 0.4(9) . . . . ?
C51 C65 C66 C67 -3.4(15) . . . . ?
C57 C64 C67 C66 -6.4(12) . . . . ?
C58 C60 C63 C62 3.3(9) . . . . ?
C64 C67 C66 C65 7.9(12) . . . . ?
