#------------------------------------------------------------------------------
#$Date: 2021-05-03 22:19:03 +0300 (Mon, 03 May 2021) $
#$Revision: 264783 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/86/4518664.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_4518664
loop_
_publ_author_name
'Gasperini, Danila'
'Neale, Samuel E.'
'Mahon, Mary F.'
'Macgregor, Stuart A.'
'Webster, Ruth L.'
_publ_section_title
;
 Phosphirenium Ions as Masked Phosphenium Catalysts: Mechanistic
 Evaluation and Application in Synthesis
;
_journal_name_full               'ACS Catalysis'
_journal_page_first              5452
_journal_page_last               5462
_journal_paper_doi               10.1021/acscatal.1c01133
_journal_year                    2021
_chemical_formula_moiety         'C26 H20 P, C32 H12 B F24'
_chemical_formula_sum            'C60 H36 B Cl2 F24 P'
_chemical_formula_weight         1325.57
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2019-07-17
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 101.8820(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.4192(2)
_cell_length_b                   25.9960(4)
_cell_length_c                   18.4476(2)
_cell_measurement_reflns_used    15932
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      72.6830
_cell_measurement_theta_min      3.3620
_cell_volume                     6297.48(15)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            63310
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.254
_diffrn_reflns_theta_min         2.980
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.145
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.559
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_description       block
_exptl_crystal_F_000             2664
_exptl_crystal_size_max          0.293
_exptl_crystal_size_mid          0.203
_exptl_crystal_size_min          0.168
_refine_diff_density_max         0.608
_refine_diff_density_min         -0.446
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     892
_refine_ls_number_reflns         12536
_refine_ls_number_restraints     418
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0810
_refine_ls_R_factor_gt           0.0670
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1216P)²+2.9417P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1944
_refine_ls_wR_factor_ref         0.2087
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9795
_reflns_number_total             12536
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cs1c01133_si_001.cif
_cod_data_source_block           s18rlw22
_cod_database_code               4518664
_shelxl_version_number           2014-3
_chemical_oxdiff_usercomment     'clear crystals'
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 F1-C34 \\sim F1A-C34
 with sigma of 0.02
 F2-C34 \\sim F2A-C34
 with sigma of 0.02
 F3-C34 \\sim F3A-C34
 with sigma of 0.02
 F16-C49 \\sim F16A-C49A
 with sigma of 0.02
 F17-C49 \\sim F17A-C49A
 with sigma of 0.02
 F18-C49 \\sim F18A-C49A
 with sigma of 0.02
 C47-C49 \\sim C47-C49A
 with sigma of 0.02
 F16-F17 \\sim F16A-F17A
 with sigma of 0.04
 F16-F18 \\sim F16A-F18A
 with sigma of 0.04
 F16-C47 \\sim F16A-C47
 with sigma of 0.04
 F17-F18 \\sim F17A-F18A
 with sigma of 0.04
 F17-C47 \\sim F17A-C47
 with sigma of 0.04
 F18-C47 \\sim F18A-C47
 with sigma of 0.04
 F13-C50 \\sim F13A-C50A
 with sigma of 0.02
 F14-C50 \\sim F14A-C50A
 with sigma of 0.02
 F15-C50 \\sim F15A-C50A
 with sigma of 0.02
 C45-C50 \\sim C45-C50A
 with sigma of 0.02
 F13-F14 \\sim F13A-F14A
 with sigma of 0.04
 F13-F15 \\sim F13A-F15A
 with sigma of 0.04
 F13-C45 \\sim F13A-C45
 with sigma of 0.04
 F14-F15 \\sim F14A-F15A
 with sigma of 0.04
 F14-C45 \\sim F14A-C45
 with sigma of 0.04
 F15-C45 \\sim F15A-C45
 with sigma of 0.04
 F10-C85 \\sim F10A-C85A
 with sigma of 0.02
 F11-C85 \\sim F11A-C85A
 with sigma of 0.02
 F12-C85 \\sim F12A-C85A
 with sigma of 0.02
 C39-C85 \\sim C39-C85A
 with sigma of 0.02
 F10-F11 \\sim F10A-F11A
 with sigma of 0.04
 F10-F12 \\sim F10A-F12A
 with sigma of 0.04
 F10-C39 \\sim F10A-C39
 with sigma of 0.04
 F11-F12 \\sim F11A-F12A
 with sigma of 0.04
 F11-C39 \\sim F11A-C39
 with sigma of 0.04
 F12-C39 \\sim F12A-C39
 with sigma of 0.04
 F13-F14 \\sim F13-F15 \\sim F14-F15
 with sigma of 0.01
 C50-F13 \\sim C50-F14 \\sim C50-F15
 with sigma of 0.005
 C49-C47 \\sim C49A-C47
 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
F1 \\sim F2 \\sim F3 \\sim F1A \\sim F2A \\sim F3A: within 2A with sigma of
0.02 and sigma for terminal atoms of 0.01
F16 \\sim F17 \\sim F18 \\sim C49 \\sim F16A \\sim F17A \\sim F18A \\sim C49A:
within 2A with sigma of 0.02 and sigma for terminal atoms of 0.01
F13 \\sim F14 \\sim F15 \\sim C50 \\sim F13A \\sim F14A \\sim F15A \\sim C50A:
within 2A with sigma of 0.02 and sigma for terminal atoms of 0.01
F10 \\sim F11 \\sim F12 \\sim C85 \\sim F10A \\sim F11A \\sim F12A \\sim C85A:
within 2A with sigma of 0.02 and sigma for terminal atoms of 0.01
4. Others
 Fixed Sof: F1(0.55) F2(0.55) F3(0.55) F10(0.2) F11(0.8) F12(0.8) F13(0.5)
 F14(0.5) F15(0.5) F16(0.65) F17(0.65) F18(0.65) C49(0.65) C50(0.5) C85(0.8)
 F1A(0.45) F2A(0.45) F3A(0.45) F10A(0.2) F11A(0.2) F12A(0.8) F13A(0.5)
 F14A(0.5) F15A(0.5) F16A(0.35) F17A(0.35) F18A(0.35) C49A(0.35) C50A(0.5)
 C85A(0.2)
5.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22),
  C23(H23), C24(H24), C25(H25), C26(H26), C28(H28), C30(H30), C32(H32),
 C36(H36), C38(H38), C40(H40), C44(H44), C46(H46), C48(H48), C52(H52), C54(H54),
  C56(H56)
;
loop_
_space_group_symop_operation_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_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 -0.18568(5) 0.39959(3) 0.18002(3) 0.03705(15) Uani 1 1 d . . . . .
C1 C 0.0434(2) 0.38760(12) 0.37329(15) 0.0460(6) Uani 1 1 d . . . . .
H1 H 0.0461 0.3520 0.3687 0.055 Uiso 1 1 calc R . . . .
C2 C 0.1039(2) 0.41213(15) 0.43309(17) 0.0569(8) Uani 1 1 d . . . . .
H2 H 0.1474 0.3930 0.4688 0.068 Uiso 1 1 calc R . . . .
C3 C 0.0998(3) 0.46474(16) 0.43991(18) 0.0634(9) Uani 1 1 d . . . . .
H3 H 0.1414 0.4810 0.4799 0.076 Uiso 1 1 calc R . . . .
C4 C 0.0349(3) 0.49333(15) 0.38822(19) 0.0660(9) Uani 1 1 d . . . . .
H4 H 0.0320 0.5288 0.3936 0.079 Uiso 1 1 calc R . . . .
C5 C -0.0265(3) 0.46945(12) 0.32770(17) 0.0529(7) Uani 1 1 d . . . . .
H5 H -0.0706 0.4889 0.2927 0.063 Uiso 1 1 calc R . . . .
C6 C -0.02172(19) 0.41666(11) 0.31981(14) 0.0404(5) Uani 1 1 d . . . . .
C7 C -0.08653(19) 0.39160(11) 0.25705(13) 0.0391(5) Uani 1 1 d . . . . .
C8 C -0.10957(18) 0.34799(10) 0.21851(14) 0.0394(5) Uani 1 1 d . . . . .
C9 C -0.0796(2) 0.29577(11) 0.20582(15) 0.0421(5) Uani 1 1 d . . . . .
C10 C -0.1416(2) 0.26525(13) 0.1543(2) 0.0628(9) Uani 1 1 d . . . . .
H10 H -0.2051 0.2773 0.1304 0.075 Uiso 1 1 calc R . . . .
C11 C -0.1102(3) 0.21706(14) 0.1378(2) 0.0744(11) Uani 1 1 d . . . . .
H11 H -0.1535 0.1966 0.1037 0.089 Uiso 1 1 calc R . . . .
C12 C -0.0173(3) 0.19888(13) 0.1705(2) 0.0642(9) Uani 1 1 d . . . . .
H12 H 0.0040 0.1667 0.1579 0.077 Uiso 1 1 calc R . . . .
C13 C 0.0452(3) 0.22837(14) 0.2224(2) 0.0697(10) Uani 1 1 d . . . . .
H13 H 0.1087 0.2158 0.2457 0.084 Uiso 1 1 calc R . . . .
C14 C 0.0146(2) 0.27659(13) 0.2402(2) 0.0599(8) Uani 1 1 d . . . . .
H14 H 0.0575 0.2963 0.2756 0.072 Uiso 1 1 calc R . . . .
C15 C -0.1643(2) 0.42573(11) 0.09489(14) 0.0427(6) Uani 1 1 d . . . . .
C16 C -0.2217(3) 0.46618(13) 0.06036(17) 0.0572(7) Uani 1 1 d . . . . .
H16 H -0.2745 0.4796 0.0802 0.069 Uiso 1 1 calc R . . . .
C17 C -0.2001(3) 0.48660(17) -0.00389(19) 0.0717(10) Uani 1 1 d . . . . .
H17 H -0.2384 0.5139 -0.0274 0.086 Uiso 1 1 calc R . . . .
C18 C -0.1221(3) 0.46655(19) -0.03316(18) 0.0765(12) Uani 1 1 d . . . . .
H18 H -0.1073 0.4807 -0.0760 0.092 Uiso 1 1 calc R . . . .
C19 C -0.0657(3) 0.4257(2) 0.00069(18) 0.0771(12) Uani 1 1 d . . . . .
H19 H -0.0132 0.4123 -0.0196 0.093 Uiso 1 1 calc R . . . .
C20 C -0.0867(2) 0.40426(16) 0.06471(17) 0.0593(8) Uani 1 1 d . . . . .
H20 H -0.0497 0.3762 0.0871 0.071 Uiso 1 1 calc R . . . .
C21 C -0.3111(2) 0.41309(10) 0.19197(14) 0.0411(5) Uani 1 1 d . . . . .
C22 C -0.3946(2) 0.40030(13) 0.13636(17) 0.0523(7) Uani 1 1 d . . . . .
H22 H -0.3858 0.3822 0.0947 0.063 Uiso 1 1 calc R . . . .
C23 C -0.4905(2) 0.41506(16) 0.1443(2) 0.0668(9) Uani 1 1 d . . . . .
H23 H -0.5470 0.4063 0.1080 0.080 Uiso 1 1 calc R . . . .
C24 C -0.5035(3) 0.44282(16) 0.2061(2) 0.0715(10) Uani 1 1 d . . . . .
H24 H -0.5684 0.4531 0.2105 0.086 Uiso 1 1 calc R . . . .
C25 C -0.4213(3) 0.45508(15) 0.2602(2) 0.0690(9) Uani 1 1 d . . . . .
H25 H -0.4307 0.4732 0.3018 0.083 Uiso 1 1 calc R . . . .
C26 C -0.3238(2) 0.44071(13) 0.25396(17) 0.0535(7) Uani 1 1 d . . . . .
H26 H -0.2678 0.4494 0.2907 0.064 Uiso 1 1 calc R . . . .
F4 F 0.11334(17) 0.60302(14) 0.50838(14) 0.0974(9) Uani 1 1 d . . . . .
F5 F 0.2187(2) 0.63378(8) 0.60168(11) 0.0742(6) Uani 1 1 d . . . . .
F6 F 0.2380(2) 0.55850(8) 0.56144(11) 0.0758(6) Uani 1 1 d . . . . .
F7 F 0.51503(19) 0.42632(14) 0.45117(18) 0.1124(11) Uani 1 1 d . . . . .
F8 F 0.4005(3) 0.44607(11) 0.50588(12) 0.1018(10) Uani 1 1 d . . . . .
F9 F 0.3925(2) 0.37373(9) 0.45409(15) 0.0993(10) Uani 1 1 d . . . . .
F19 F 0.4923(3) 0.62106(13) 0.04536(12) 0.1196(13) Uani 1 1 d . . . . .
F20 F 0.61354(19) 0.56937(15) 0.06741(12) 0.1035(10) Uani 1 1 d . . . . .
F21 F 0.4623(3) 0.54338(14) 0.05116(13) 0.1116(11) Uani 1 1 d . . . . .
F22 F 0.78028(15) 0.63603(12) 0.31568(14) 0.0902(8) Uani 1 1 d . . . . .
F23 F 0.70455(16) 0.62885(15) 0.40356(12) 0.1055(11) Uani 1 1 d . . . . .
F24 F 0.7644(2) 0.56223(14) 0.3589(2) 0.1377(15) Uani 1 1 d . . . . .
C27 C 0.32935(17) 0.61690(9) 0.37090(13) 0.0326(4) Uani 1 1 d . . . . .
C28 C 0.38073(18) 0.66381(10) 0.38676(14) 0.0377(5) Uani 1 1 d . . . . .
H28 H 0.4162 0.6772 0.3528 0.045 Uiso 1 1 calc R . . . .
C29 C 0.38041(19) 0.69102(10) 0.45179(16) 0.0419(5) Uani 1 1 d . . . . .
C30 C 0.32718(19) 0.67299(10) 0.50337(14) 0.0410(5) Uani 1 1 d . . . . .
H30 H 0.3274 0.6909 0.5470 0.049 Uiso 1 1 calc R . . . .
C31 C 0.27369(19) 0.62751(10) 0.48807(13) 0.0370(5) Uani 1 1 d . . . . .
C32 C 0.27485(17) 0.60009(9) 0.42328(13) 0.0326(4) Uani 1 1 d . . . . .
H32 H 0.2381 0.5696 0.4147 0.039 Uiso 1 1 calc R . . . .
C33 C 0.2120(3) 0.60643(13) 0.54006(16) 0.0523(7) Uani 1 1 d . . . . .
C34 C 0.4394(2) 0.74015(12) 0.46595(19) 0.0545(7) Uani 1 1 d D . . . .
C35 C 0.31197(16) 0.52418(9) 0.30378(12) 0.0305(4) Uani 1 1 d . . . . .
C36 C 0.36299(17) 0.49856(10) 0.36742(13) 0.0347(5) Uani 1 1 d . . . . .
H36 H 0.4021 0.5177 0.4055 0.042 Uiso 1 1 calc R . . . .
C37 C 0.35732(19) 0.44590(10) 0.37571(14) 0.0402(5) Uani 1 1 d . . . . .
C38 C 0.2993(2) 0.41561(10) 0.32080(16) 0.0430(6) Uani 1 1 d . . . . .
H38 H 0.2943 0.3802 0.3267 0.052 Uiso 1 1 calc R . . . .
C39 C 0.24940(19) 0.43991(11) 0.25722(14) 0.0419(5) Uani 1 1 d D . . . .
C40 C 0.25687(17) 0.49276(10) 0.24854(13) 0.0350(5) Uani 1 1 d . . . . .
H40 H 0.2239 0.5077 0.2043 0.042 Uiso 1 1 calc R . . . .
C42 C 0.4162(3) 0.42169(13) 0.44471(19) 0.0586(8) Uani 1 1 d . . . . .
C43 C 0.22790(17) 0.61139(9) 0.23564(13) 0.0340(5) Uani 1 1 d . . . . .
C44 C 0.12850(18) 0.59313(10) 0.23107(14) 0.0370(5) Uani 1 1 d . . . . .
H44 H 0.1182 0.5647 0.2591 0.044 Uiso 1 1 calc R . . . .
C45 C 0.04476(19) 0.61636(12) 0.18577(16) 0.0465(6) Uani 1 1 d D . . . .
C46 C 0.0559(2) 0.65975(14) 0.14551(19) 0.0576(8) Uani 1 1 d . . . . .
H46 H -0.0001 0.6754 0.1155 0.069 Uiso 1 1 calc R . . . .
C47 C 0.1533(2) 0.67949(13) 0.1511(2) 0.0583(8) Uani 1 1 d D . . . .
C48 C 0.23735(19) 0.65497(11) 0.19442(16) 0.0454(6) Uani 1 1 d . . . . .
H48 H 0.3019 0.6683 0.1956 0.054 Uiso 1 1 calc R . . . .
C51 C 0.43186(17) 0.59120(9) 0.26335(13) 0.0334(5) Uani 1 1 d . . . . .
C52 C 0.52590(18) 0.59697(11) 0.31207(13) 0.0388(5) Uani 1 1 d . . . . .
H52 H 0.5276 0.6003 0.3625 0.047 Uiso 1 1 calc R . . . .
C53 C 0.61717(19) 0.59794(12) 0.28722(15) 0.0459(6) Uani 1 1 d . . . . .
C54 C 0.6186(2) 0.59215(13) 0.21290(15) 0.0474(6) Uani 1 1 d . . . . .
H54 H 0.6797 0.5927 0.1965 0.057 Uiso 1 1 calc R . . . .
C55 C 0.5268(2) 0.58543(11) 0.16375(14) 0.0418(5) Uani 1 1 d . . . . .
C56 C 0.43525(18) 0.58534(10) 0.18854(13) 0.0362(5) Uani 1 1 d . . . . .
H56 H 0.3745 0.5812 0.1542 0.043 Uiso 1 1 calc R . . . .
C57 C 0.5244(2) 0.57971(13) 0.08286(15) 0.0503(7) Uani 1 1 d . . . . .
C58 C 0.7163(2) 0.60489(18) 0.34208(18) 0.0672(10) Uani 1 1 d . . . . .
B1 B 0.32493(18) 0.58595(10) 0.29309(14) 0.0313(5) Uani 1 1 d . . . . .
F1 F 0.5152(5) 0.7430(3) 0.4305(4) 0.1062(19) Uani 0.55 1 d D U P A 1
F2 F 0.3844(4) 0.78058(16) 0.4530(5) 0.099(2) Uani 0.55 1 d D U P A 1
F3 F 0.4836(6) 0.7460(2) 0.5370(3) 0.106(2) Uani 0.55 1 d D U P A 1
F10 F 0.2440(13) 0.3929(6) 0.1514(8) 0.078(2) Uani 0.2 1 d D U P B 1
F11 F 0.1531(3) 0.36666(11) 0.21290(16) 0.0748(7) Uani 0.8 1 d D U P B 1
F12 F 0.0943(2) 0.43632(14) 0.1682(2) 0.0921(10) Uani 0.8 1 d D U P B 1
F13 F -0.0749(5) 0.5558(3) 0.1413(4) 0.0810(17) Uani 0.5 1 d D U P C 1
F14 F -0.1340(3) 0.62935(19) 0.1636(3) 0.0684(11) Uani 0.5 1 d D U P C 1
F15 F -0.0689(6) 0.5801(3) 0.2530(4) 0.0602(15) Uani 0.5 1 d D U P C 1
F16 F 0.1879(5) 0.7197(2) 0.0482(3) 0.1226(16) Uani 0.65 1 d D U P D 1
F17 F 0.2438(3) 0.75766(17) 0.1487(3) 0.1161(16) Uani 0.65 1 d D U P D 1
F18 F 0.0885(3) 0.7598(2) 0.1000(3) 0.1048(15) Uani 0.65 1 d D U P D 1
C49 C 0.1692(9) 0.7283(4) 0.1128(7) 0.0910(18) Uani 0.65 1 d D U P D 1
C50 C -0.0586(7) 0.5961(3) 0.1863(4) 0.062(2) Uani 0.5 1 d D U P C 1
C85 C 0.1869(4) 0.41122(18) 0.1943(3) 0.0617(11) Uani 0.8 1 d D U P B 1
F1A F 0.5347(4) 0.7334(3) 0.4803(6) 0.094(2) Uani 0.45 1 d D U P A 2
F2A F 0.4194(7) 0.7713(3) 0.4098(5) 0.106(2) Uani 0.45 1 d D U P A 2
F3A F 0.4218(8) 0.7658(3) 0.5237(6) 0.112(2) Uani 0.45 1 d D U P A 2
F10A F 0.2241(10) 0.3531(4) 0.2068(6) 0.073(2) Uani 0.2 1 d D U P B 2
F11A F 0.1049(9) 0.4042(6) 0.1895(7) 0.080(2) Uani 0.2 1 d D U P B 2
F12A F 0.2228(3) 0.41200(14) 0.13430(17) 0.0810(11) Uani 0.8 1 d D U P B 2
F13A F -0.0905(6) 0.5884(4) 0.2389(5) 0.0713(17) Uani 0.5 1 d D U P C 2
F14A F -0.0544(5) 0.5384(2) 0.1596(4) 0.0654(13) Uani 0.5 1 d D U P C 2
F15A F -0.1278(4) 0.6073(3) 0.1219(4) 0.0955(17) Uani 0.5 1 d D U P C 2
F16A F 0.1373(9) 0.7630(4) 0.1230(7) 0.121(2) Uani 0.35 1 d D U P D 2
F17A F 0.1074(7) 0.7167(4) 0.0285(5) 0.115(2) Uani 0.35 1 d D U P D 2
F18A F 0.2531(6) 0.7224(4) 0.0783(6) 0.1054(19) Uani 0.35 1 d D U P D 2
C49A C 0.166(2) 0.7218(6) 0.0994(12) 0.109(3) Uani 0.35 1 d D U P D 2
C50A C -0.0566(6) 0.5899(3) 0.1764(5) 0.0571(16) Uani 0.5 1 d D U P C 2
C85A C 0.2025(15) 0.4019(7) 0.2019(10) 0.079(3) Uani 0.2 1 d D U P B 2
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'
B B 0.0090 0.0039 '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'
Cl Cl 0.3639 0.7018 '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
C7 P1 C15 121.77(12) . . ?
C7 P1 C21 120.30(12) . . ?
C8 P1 C7 45.12(12) . . ?
C8 P1 C15 117.58(13) . . ?
C8 P1 C21 126.23(12) . . ?
C21 P1 C15 111.19(12) . . ?
C2 C1 C6 119.5(3) . . ?
C3 C2 C1 120.2(3) . . ?
C4 C3 C2 120.5(3) . . ?
C3 C4 C5 120.2(3) . . ?
C6 C5 C4 119.7(3) . . ?
C1 C6 C7 120.4(3) . . ?
C5 C6 C1 119.9(2) . . ?
C5 C6 C7 119.7(3) . . ?
C6 C7 P1 145.7(2) . . ?
C8 C7 P1 67.37(15) . . ?
C8 C7 C6 146.9(3) . . ?
C7 C8 P1 67.51(16) . . ?
C7 C8 C9 146.9(2) . . ?
C9 C8 P1 144.4(2) . . ?
C10 C9 C8 120.2(3) . . ?
C10 C9 C14 118.2(3) . . ?
C14 C9 C8 121.4(2) . . ?
C11 C10 C9 120.5(3) . . ?
C12 C11 C10 121.0(3) . . ?
C11 C12 C13 119.4(3) . . ?
C12 C13 C14 120.4(3) . . ?
C13 C14 C9 120.4(3) . . ?
C16 C15 P1 121.3(2) . . ?
C16 C15 C20 120.8(3) . . ?
C20 C15 P1 117.8(2) . . ?
C15 C16 C17 119.5(4) . . ?
C18 C17 C16 120.1(4) . . ?
C17 C18 C19 120.4(3) . . ?
C18 C19 C20 120.5(4) . . ?
C19 C20 C15 118.6(4) . . ?
C22 C21 P1 120.0(2) . . ?
C26 C21 P1 118.9(2) . . ?
C26 C21 C22 120.8(3) . . ?
C23 C22 C21 118.8(3) . . ?
C22 C23 C24 120.6(3) . . ?
C25 C24 C23 120.1(3) . . ?
C24 C25 C26 120.6(3) . . ?
C25 C26 C21 119.0(3) . . ?
C28 C27 B1 122.6(2) . . ?
C32 C27 C28 115.7(2) . . ?
C32 C27 B1 121.6(2) . . ?
C29 C28 C27 122.2(2) . . ?
C28 C29 C34 119.2(3) . . ?
C30 C29 C28 120.9(2) . . ?
C30 C29 C34 119.9(3) . . ?
C31 C30 C29 118.0(2) . . ?
C30 C31 C32 121.0(2) . . ?
C30 C31 C33 121.1(2) . . ?
C32 C31 C33 117.9(2) . . ?
C31 C32 C27 122.2(2) . . ?
F4 C33 C31 112.0(3) . . ?
F5 C33 F4 107.3(3) . . ?
F5 C33 F6 106.2(2) . . ?
F5 C33 C31 113.8(3) . . ?
F6 C33 F4 104.1(3) . . ?
F6 C33 C31 112.8(3) . . ?
F1 C34 C29 113.3(3) . . ?
F1 C34 F3 104.4(5) . . ?
F2 C34 C29 113.8(3) . . ?
F2 C34 F1 109.7(6) . . ?
F2 C34 F3 102.3(5) . . ?
F3 C34 C29 112.5(3) . . ?
F1A C34 C29 113.3(4) . . ?
F1A C34 F2A 106.8(6) . . ?
F1A C34 F3A 104.0(7) . . ?
F2A C34 C29 112.1(4) . . ?
F2A C34 F3A 106.7(7) . . ?
F3A C34 C29 113.3(4) . . ?
C36 C35 B1 121.6(2) . . ?
C40 C35 C36 115.4(2) . . ?
C40 C35 B1 122.8(2) . . ?
C37 C36 C35 122.4(2) . . ?
C36 C37 C38 121.1(2) . . ?
C36 C37 C42 118.7(2) . . ?
C38 C37 C42 120.1(3) . . ?
C39 C38 C37 117.5(2) . . ?
C38 C39 C40 121.2(2) . . ?
C38 C39 C85 122.2(3) . . ?
C38 C39 C85A 110.3(8) . . ?
C40 C39 C85 116.7(3) . . ?
C40 C39 C85A 128.1(8) . . ?
C39 C40 C35 122.4(2) . . ?
F7 C42 F8 102.1(3) . . ?
F7 C42 C37 112.7(3) . . ?
F8 C42 C37 111.7(3) . . ?
F9 C42 F7 110.1(3) . . ?
F9 C42 F8 104.7(3) . . ?
F9 C42 C37 114.5(3) . . ?
C44 C43 B1 121.4(2) . . ?
C48 C43 C44 115.9(2) . . ?
C48 C43 B1 122.3(2) . . ?
C45 C44 C43 122.0(2) . . ?
C44 C45 C50 118.8(3) . . ?
C44 C45 C50A 118.1(4) . . ?
C46 C45 C44 121.1(2) . . ?
C46 C45 C50 120.0(3) . . ?
C46 C45 C50A 120.6(4) . . ?
C45 C46 C47 117.9(2) . . ?
C46 C47 C48 120.8(3) . . ?
C46 C47 C49 120.3(5) . . ?
C46 C47 C49A 117.0(11) . . ?
C48 C47 C49 118.9(5) . . ?
C48 C47 C49A 121.3(11) . . ?
C43 C48 C47 122.3(2) . . ?
C52 C51 B1 121.9(2) . . ?
C56 C51 C52 115.9(2) . . ?
C56 C51 B1 121.9(2) . . ?
C53 C52 C51 121.9(2) . . ?
C52 C53 C58 119.7(2) . . ?
C54 C53 C52 121.1(2) . . ?
C54 C53 C58 119.2(2) . . ?
C55 C54 C53 118.1(2) . . ?
C54 C55 C56 120.7(2) . . ?
C54 C55 C57 120.1(2) . . ?
C56 C55 C57 119.2(2) . . ?
C55 C56 C51 122.2(2) . . ?
F19 C57 F20 105.6(3) . . ?
F19 C57 F21 104.3(3) . . ?
F19 C57 C55 112.7(3) . . ?
F20 C57 F21 106.2(3) . . ?
F20 C57 C55 113.8(2) . . ?
F21 C57 C55 113.4(3) . . ?
F22 C58 C53 111.8(3) . . ?
F23 C58 F22 102.9(3) . . ?
F23 C58 C53 112.6(3) . . ?
F24 C58 F22 106.3(3) . . ?
F24 C58 F23 109.8(4) . . ?
F24 C58 C53 112.8(4) . . ?
C27 B1 C43 104.44(19) . . ?
C27 B1 C51 112.05(19) . . ?
C35 B1 C27 111.32(18) . . ?
C35 B1 C43 112.64(19) . . ?
C35 B1 C51 104.13(18) . . ?
C43 B1 C51 112.48(18) . . ?
F16 C49 C47 111.5(10) . . ?
F16 C49 F17 107.0(8) . . ?
F16 C49 F18 104.3(8) . . ?
F17 C49 C47 114.9(8) . . ?
F17 C49 F18 103.7(10) . . ?
F18 C49 C47 114.5(8) . . ?
F13 C50 C45 108.0(6) . . ?
F13 C50 F14 107.4(6) . . ?
F13 C50 F15 107.2(6) . . ?
F14 C50 C45 114.7(6) . . ?
F14 C50 F15 106.1(5) . . ?
F15 C50 C45 113.0(6) . . ?
F10 C85 C39 110.5(8) . . ?
F10 C85 F11 96.6(8) . . ?
F10 C85 F12 123.8(8) . . ?
F11 C85 C39 114.0(4) . . ?
F11 C85 F12 99.8(4) . . ?
F12 C85 C39 110.7(4) . . ?
F16A C49A C47 109.2(15) . . ?
F16A C49A F17A 104.9(17) . . ?
F16A C49A F18A 116.9(16) . . ?
F17A C49A C47 114.7(15) . . ?
F18A C49A C47 115.3(15) . . ?
F18A C49A F17A 95.0(15) . . ?
F13A C50A C45 112.3(8) . . ?
F13A C50A F14A 101.3(7) . . ?
F14A C50A C45 114.1(7) . . ?
F15A C50A C45 115.3(6) . . ?
F15A C50A F13A 110.5(8) . . ?
F15A C50A F14A 102.0(7) . . ?
F10A C85A C39 123.5(14) . . ?
F10A C85A F12A 99.7(13) . . ?
F11A C85A C39 111.7(13) . . ?
F11A C85A F10A 105.2(15) . . ?
F11A C85A F12A 102.6(14) . . ?
F12A C85A C39 111.7(13) . . ?
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 C7 1.748(2) . ?
P1 C8 1.746(3) . ?
P1 C15 1.788(3) . ?
P1 C21 1.777(3) . ?
C1 C2 1.383(4) . ?
C1 C6 1.397(4) . ?
C2 C3 1.375(5) . ?
C3 C4 1.370(5) . ?
C4 C5 1.390(4) . ?
C5 C6 1.383(4) . ?
C6 C7 1.451(3) . ?
C7 C8 1.340(4) . ?
C8 C9 1.448(4) . ?
C9 C10 1.378(4) . ?
C9 C14 1.386(4) . ?
C10 C11 1.375(5) . ?
C11 C12 1.354(5) . ?
C12 C13 1.370(5) . ?
C13 C14 1.380(5) . ?
C15 C16 1.379(4) . ?
C15 C20 1.395(5) . ?
C16 C17 1.383(5) . ?
C17 C18 1.376(6) . ?
C18 C19 1.378(7) . ?
C19 C20 1.386(5) . ?
C21 C22 1.395(4) . ?
C21 C26 1.390(4) . ?
C22 C23 1.380(5) . ?
C23 C24 1.390(6) . ?
C24 C25 1.366(6) . ?
C25 C26 1.388(5) . ?
F4 C33 1.335(4) . ?
F5 C33 1.328(3) . ?
F6 C33 1.332(4) . ?
F7 C42 1.313(4) . ?
F8 C42 1.348(5) . ?
F9 C42 1.307(4) . ?
F19 C57 1.303(4) . ?
F20 C57 1.313(4) . ?
F21 C57 1.314(4) . ?
F22 C58 1.342(5) . ?
F23 C58 1.332(4) . ?
F24 C58 1.288(5) . ?
C27 C28 1.402(3) . ?
C27 C32 1.397(3) . ?
C27 B1 1.636(3) . ?
C28 C29 1.393(4) . ?
C29 C30 1.384(4) . ?
C29 C34 1.497(4) . ?
C30 C31 1.382(4) . ?
C31 C32 1.394(3) . ?
C31 C33 1.494(4) . ?
C34 F1 1.320(6) . ?
C34 F2 1.279(5) . ?
C34 F3 1.331(6) . ?
C34 F1A 1.263(7) . ?
C34 F2A 1.298(7) . ?
C34 F3A 1.319(8) . ?
C35 C36 1.400(3) . ?
C35 C40 1.394(3) . ?
C35 B1 1.632(3) . ?
C36 C37 1.382(4) . ?
C37 C38 1.388(4) . ?
C37 C42 1.492(4) . ?
C38 C39 1.378(4) . ?
C39 C40 1.389(4) . ?
C39 C85 1.486(5) . ?
C39 C85A 1.466(15) . ?
C43 C44 1.402(3) . ?
C43 C48 1.385(4) . ?
C43 B1 1.639(3) . ?
C44 C45 1.392(3) . ?
C45 C46 1.375(4) . ?
C45 C50 1.486(10) . ?
C45 C50A 1.502(9) . ?
C46 C47 1.388(4) . ?
C47 C48 1.395(4) . ?
C47 C49 1.490(5) . ?
C47 C49A 1.488(6) . ?
C51 C52 1.398(3) . ?
C51 C56 1.398(3) . ?
C51 B1 1.644(3) . ?
C52 C53 1.394(4) . ?
C53 C54 1.384(4) . ?
C53 C58 1.507(4) . ?
C54 C55 1.382(4) . ?
C55 C56 1.397(4) . ?
C55 C57 1.493(4) . ?
F10 C85 1.300(16) . ?
F11 C85 1.315(5) . ?
F12 C85 1.398(7) . ?
F13 C50 1.326(5) . ?
F14 C50 1.331(5) . ?
F15 C50 1.332(5) . ?
F16 C49 1.287(15) . ?
F17 C49 1.322(15) . ?
F18 C49 1.339(12) . ?
F10A C85A 1.30(2) . ?
F11A C85A 1.284(17) . ?
F12A C85A 1.357(19) . ?
F13A C50A 1.323(10) . ?
F14A C50A 1.376(10) . ?
F15A C50A 1.317(9) . ?
F16A C49A 1.25(2) . ?
F17A C49A 1.39(2) . ?
F18A C49A 1.31(2) . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.314 0.250 0.375 605.4 240.5 ?
2 -0.314 0.750 -0.299 605.4 240.5 ?
3 0.292 0.622 0.042 8.1 0.0 ?
4 0.292 0.878 0.542 8.1 0.0 ?
5 0.708 0.122 0.458 8.1 0.0 ?
6 0.708 0.378 0.958 8.1 0.0 ?
