#------------------------------------------------------------------------------
#$Date: 2026-02-16 23:57:41 +0100 (Mon 16 de Feb de 2026) $
#$Revision: 304430 $
#$URL: svn://www.crystallography.net/cod/cif/7/13/53/7135374.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_7135374
loop_
_publ_author_name
'Goraya, Armaan'
'Ajithkumar, V. S.'
'Ruhlandt, Karin'
'Stephan, Douglas W.'
'McCahill, Jenny SJ'
'Bedi, Vaibhav'
_publ_section_title
;
 Beyond FLP additions: FLP deprotonation and C-O bond cleavage of
 aliphatic, aryl and ester derived olefins
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D6CC00412A
_journal_year                    2026
_chemical_formula_moiety         'C H Cl3, C34.75 H35 B F15 O2 P, 0.9[CHCl3]'
_chemical_formula_sum            'C36.65 H36.9 B Cl5.7 F15 O2 P'
_chemical_formula_weight         1038.254
_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             2026-01-10
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2026-01-11 deposited with the CCDC.	2026-02-13 downloaded from the CCDC.
;
_cell_angle_alpha                99.437(3)
_cell_angle_beta                 91.072(3)
_cell_angle_gamma                118.514(2)
_cell_formula_units_Z            2
_cell_length_a                   13.1112(15)
_cell_length_b                   13.1605(15)
_cell_length_c                   15.0066(17)
_cell_measurement_reflns_used    9953
_cell_measurement_temperature    150.01
_cell_measurement_theta_max      23.59
_cell_measurement_theta_min      2.47
_cell_volume                     2230.4(4)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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      150.01
_diffrn_measured_fraction_theta_full 0.9589
_diffrn_measured_fraction_theta_max 0.9589
_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  0.0601
_diffrn_reflns_av_unetI/netI     0.0876
_diffrn_reflns_Laue_measured_fraction_full 0.9589
_diffrn_reflns_Laue_measured_fraction_max 0.9589
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            54574
_diffrn_reflns_point_group_measured_fraction_full 0.9589
_diffrn_reflns_point_group_measured_fraction_max 0.9589
_diffrn_reflns_theta_full        24.9999
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.77
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.498
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6717
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0809 before and 0.0592 after correction.
The Ratio of minimum to maximum transmission is 0.9006.
The λ/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_description       block
_exptl_crystal_F_000             1052.153
_refine_diff_density_max         1.3865
_refine_diff_density_min         -1.0528
_refine_diff_density_rms         0.1105
_refine_ls_d_res_high            0.8409
_refine_ls_d_res_low             7.3553
_refine_ls_extinction_coef       0.024(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0340
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    82
_refine_ls_number_parameters     587
_refine_ls_number_reflns         7542
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0340
_refine_ls_R_factor_all          0.1110
_refine_ls_R_factor_gt           0.0804
_refine_ls_shift/su_max          0.0013
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1836P)²+0.2284P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2459
_refine_ls_wR_factor_ref         0.2647
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              15
_reflns_limit_h_min              -15
_reflns_limit_k_max              15
_reflns_limit_k_min              -15
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                4887
_reflns_number_total             7542
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d6cc00412a2.cif
_cod_data_source_block           1
_cod_original_formula_sum        'C36.65 H36.9 B1 Cl5.7 F15 O2 P1'
_cod_database_code               7135374
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Others
 Fixed Sof: H7a(0.75) H7b(0.75) H7c(0.75) H49a(0.25) H49b(0.25) H2a(0.75)
 H2b(0.75) H2c(0.75) H3a(0.75) H3b(0.75) H3c(0.75) H4a(0.75) H4b(0.75)
 H4c(0.75) H5a(0.75) H5b(0.75) H5c(0.75) H6a(0.75) H6b(0.75) H6c(0.75)
 H8a(0.75) H8b(0.75) H8c(0.75) H10a(0.75) H10b(0.75) H10c(0.75) H17a(0.5)
 H17b(0.5) H17c(0.5) H17a(0.5) H17b(0.5) H17c(0.5) H39a(0.25) H39b(0.25)
 H39c(0.25) C22(0.25) H38a(0.25) H38b(0.25) H38c(0.25) H9a(0.75) H9b(0.75)
 H9c(0.75) H42a(0.25) H42b(0.25) H42c(0.25) H45a(0.25) H45b(0.25) H45c(0.25)
 C23(0.25) H16a(0.25) H16b(0.25) H16c(0.25) C7(0.25) H48a(0.25) H48b(0.25)
 H48c(0.25) C6(0.25) H47a(0.25) H47b(0.25) H47c(0.25) C14(0.25) H46a(0.25)
 H46b(0.25) H46c(0.25) H49a(0.25) H49b(0.25) H49c(0.25) H2(0.5) C6(0.25)
 H6a(0.25) H6b(0.25) H6c(0.25) C9(0.75) C3(0.75) H3a(0.75) H3b(0.75) H3c(0.75)
 C11(0.75) H11a(0.75) H11b(0.75) H11c(0.75) H4aa(0.75) H4ab(0.75) H4ac(0.75)
 H4bd(0.25) H4be(0.25) H4bf(0.25) C10(0.75) H10a(0.75) H10b(0.75) H10c(0.75)
 C12(0.75) H12a(0.75) H12b(0.75) H12c(0.75) H12d(0.25) H12e(0.25) H12f(0.25)
 H2aa(0.75) H2ab(0.75) H2ac(0.75) H2bd(0.25) H2be(0.25) H2bf(0.25) H19a(0.75)
 H19b(0.75) H19c(0.75) H19d(0.25) H19e(0.25) H19f(0.25) C17(0.75) C1(0.75)
 C13(0.25) C5(0.25) C21(0.25) C8(0.25) H8a(0.25) H8b(0.25) H8c(0.25) C18(0.75)
 H18a(0.75) H18b(0.75) H18c(0.75) C16(0.25) H16a(0.25) H16b(0.25) H16c(0.25)
 C15(0.25) H15a(0.25) H15b(0.25) H15c(0.25) C6(0.25) H6b(0.25) H6c(0.25)
 H6a(0.25)
 Fixed U23: H46b(-4.978497)
 Fixed U33: H46b(7.348379)
3.a Ternary CH refined with riding coordinates:
 C47(H47)
3.b Secondary CH2 refined with riding coordinates:
 C24(H24a,H24b), C27(H27a,H27b)
3.c Me refined with riding coordinates:
 C3(H3a,H3b,H3c), C11(H11a,H11b,H11c), C4(H4aa,H4ab,H4ac), C4(H4bd,H4be,H4bf),
 C10(H10a,H10b,H10c), C12(H12a,H12b,H12c), C12(H12d,H12e,H12f), C20(H20a,H20b,
 H20c), C2(H2aa,H2ab,H2ac), C2(H2bd,H2be,H2bf), C19(H19a,H19b,H19c), C19(H19d,
 H19e,H19f), C28(H28a,H28b,H28c), C8(H8a,H8b,H8c), C18(H18a,H18b,H18c),
 C16(H16a,H16b,H16c), C15(H15a,H15b,H15c), C6(H6b,H6c,H6a)
3.d Aromatic/amide H refined with riding coordinates:
 C25(H25)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 104 electrons were 
found in a volume of 290Å³ in 1 void per unit cell. 
This is consistent with the presence of 
0.9[CHCl3] per Asymmetric Unit 
which account for 104 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_group
Cl1 Cl 0.2687(2) 0.7540(3) 0.39921(17) 0.1457(11) Uani 1.000000 . . .
Cl2 Cl 0.3097(2) 0.63596(17) 0.23775(19) 0.1149(8) Uani 1.000000 . . .
Cl3 Cl 0.4836(2) 0.8688(2) 0.32483(14) 0.1222(9) Uani 1.000000 . . .
C47 C 0.3353(7) 0.7705(6) 0.2958(5) 0.082(2) Uani 1.000000 . . .
P1 P 0.79299(10) 0.29577(10) 0.22510(7) 0.0351(3) Uani 1.000000 . . .
F1 F 0.1441(2) 0.1487(3) 0.33187(19) 0.0549(8) Uani 1.000000 . . .
F2 F 0.1524(3) 0.2967(4) 0.4780(2) 0.0848(12) Uani 1.000000 . . .
F3 F 0.3318(4) 0.5206(4) 0.5198(3) 0.1077(16) Uani 1.000000 . . .
F4 F 0.5088(3) 0.5945(3) 0.4098(3) 0.0939(13) Uani 1.000000 . . .
F5 F 0.5016(3) 0.4480(2) 0.2626(2) 0.0577(8) Uani 1.000000 . . .
F6 F 0.3175(2) -0.0372(2) 0.18721(17) 0.0435(6) Uani 1.000000 . . .
F7 F 0.1308(3) -0.2430(2) 0.13075(19) 0.0516(7) Uani 1.000000 . . .
F8 F -0.0744(3) -0.2589(2) 0.0696(2) 0.0612(8) Uani 1.000000 . . .
F9 F -0.0906(2) -0.0591(2) 0.07458(19) 0.0534(7) Uani 1.000000 . . .
F10 F 0.0951(2) 0.1523(2) 0.13910(18) 0.0463(7) Uani 1.000000 . . .
F11 F 0.4138(3) 0.1354(2) 0.03471(17) 0.0524(8) Uani 1.000000 . . .
F12 F 0.4503(4) 0.2235(4) -0.1155(2) 0.1093(17) Uani 1.000000 . . .
F13 F 0.3997(5) 0.4015(4) -0.1318(3) 0.153(3) Uani 1.000000 . . .
F14 F 0.3129(5) 0.4843(3) 0.0071(3) 0.141(3) Uani 1.000000 . . .
F15 F 0.2733(3) 0.3946(3) 0.1566(3) 0.0806(11) Uani 1.000000 . . .
O1 O 0.4412(3) 0.2020(3) 0.21529(18) 0.0351(7) Uani 1.000000 . . .
O2 O 0.3949(3) 0.1377(3) 0.34564(19) 0.0430(8) Uani 1.000000 . . .
C9 C 0.8581(6) 0.2598(6) 0.3223(4) 0.0476(16) Uani 0.750000 . P 1
C3 C 0.6910(7) 0.2030(7) 0.0454(5) 0.0526(18) Uani 0.750000 . P 1
C11 C 0.7775(8) 0.1400(7) 0.3414(5) 0.056(2) Uani 0.750000 . P 1
C4 C 0.6033(4) 0.0745(4) 0.1473(4) 0.0509(13) Uani 1.000000 . . .
C10 C 0.9761(8) 0.2665(10) 0.3023(6) 0.062(2) Uani 0.750000 . P 1
C12 C 0.8783(5) 0.3472(6) 0.4097(4) 0.0419(15) Uani 0.750000 . P .
C20 C 0.8418(6) 0.4870(5) 0.1416(5) 0.0735(19) Uani 1.000000 . . 1
C2 C 0.8013(5) 0.1082(5) 0.1075(4) 0.0614(16) Uani 1.000000 . . .
C19 C 0.9823(6) 0.4061(6) 0.1204(5) 0.087(2) Uani 1.000000 . . .
C17 C 0.9078(6) 0.4325(6) 0.1878(5) 0.0524(18) Uani 0.750000 . P 1
C1 C 0.7200(6) 0.1670(6) 0.1273(5) 0.0433(16) Uani 0.750000 . P 1
C24 C 0.6832(4) 0.3333(4) 0.2700(3) 0.0390(11) Uani 1.000000 . . .
C25 C 0.5967(4) 0.2560(4) 0.3249(3) 0.0347(10) Uani 1.000000 . . .
C26 C 0.4828(4) 0.2012(4) 0.2975(3) 0.0362(10) Uani 1.000000 . . .
C28 C 0.3150(6) 0.0834(7) 0.4805(4) 0.087(2) Uani 1.000000 . . .
C41 C 0.3209(4) 0.2911(4) 0.2875(3) 0.0428(12) Uani 1.000000 . . .
C46 C 0.2357(5) 0.2593(5) 0.3459(3) 0.0481(13) Uani 1.000000 . . .
C45 C 0.2388(5) 0.3335(6) 0.4243(4) 0.0658(17) Uani 1.000000 . . .
C44 C 0.3301(6) 0.4468(6) 0.4442(4) 0.078(2) Uani 1.000000 . . .
C43 C 0.4171(5) 0.4838(5) 0.3901(4) 0.0624(16) Uani 1.000000 . . .
C42 C 0.4121(5) 0.4060(4) 0.3130(3) 0.0509(13) Uani 1.000000 . . .
C29 C 0.2148(4) 0.0704(4) 0.1688(3) 0.0330(10) Uani 1.000000 . . .
C30 C 0.2190(4) -0.0344(4) 0.1628(3) 0.0335(10) Uani 1.000000 . . .
C31 C 0.1224(4) -0.1439(4) 0.1314(3) 0.0397(11) Uani 1.000000 . . .
C32 C 0.0183(4) -0.1532(4) 0.1022(3) 0.0415(11) Uani 1.000000 . . .
C33 C 0.0107(4) -0.0518(4) 0.1047(3) 0.0409(11) Uani 1.000000 . . .
C34 C 0.1082(4) 0.0561(4) 0.1376(3) 0.0348(10) Uani 1.000000 . . .
C35 C 0.3468(4) 0.2642(4) 0.1055(3) 0.0379(11) Uani 1.000000 . . .
C36 C 0.3192(5) 0.3506(4) 0.0917(4) 0.0607(16) Uani 1.000000 . . .
C37 C 0.3370(7) 0.3981(5) 0.0151(5) 0.087(3) Uani 1.000000 . . .
C38 C 0.3838(7) 0.3560(6) -0.0566(5) 0.089(3) Uani 1.000000 . . .
C39 C 0.4082(6) 0.2673(5) -0.0479(3) 0.0697(19) Uani 1.000000 . . .
C40 C 0.3884(4) 0.2242(4) 0.0317(3) 0.0452(12) Uani 1.000000 . . .
B1 B 0.3305(4) 0.2053(4) 0.1971(3) 0.0335(11) Uani 1.000000 . . .
C13 C 0.924(2) 0.3687(19) 0.3127(12) 0.058(6) Uani 0.250000 . P 2
C5 C 0.7302(18) 0.1367(19) 0.1833(18) 0.050(5) Uani 0.250000 . P 2
C21 C 0.8325(19) 0.380(2) 0.1261(17) 0.059(6) Uani 0.250000 . P 2
C8 C 0.739(3) 0.083(2) 0.284(2) 0.090(10) Uani 0.250000 . P 2
C18 C 0.9838(8) 0.5261(7) 0.2703(7) 0.077(3) Uani 0.750000 . P 1
C16 C 0.981(2) 0.501(2) 0.3323(16) 0.066(8) Uani 0.250000 . P 2
C27 C 0.4251(5) 0.1431(5) 0.4400(3) 0.0528(14) Uani 1.000000 . . 2
C15 C 1.014(3) 0.335(3) 0.289(2) 0.079(10) Uani 0.250000 . P 2
C6 C 0.727(3) 0.298(3) 0.0448(17) 0.089(10) Uani 0.250000 . P 2
H6a H 0.716(3) 0.217(3) 0.0340(17) 0.134(14) Uiso 0.250000 R P 2
H47 H 0.3009(7) 0.8044(6) 0.2575(5) 0.098(2) Uiso 1.000000 R . .
H3a H 0.7628(7) 0.2638(7) 0.0274(5) 0.079(3) Uiso 0.750000 R P 1
H3b H 0.6535(7) 0.1344(7) -0.0046(5) 0.079(3) Uiso 0.750000 R P 1
H3c H 0.6376(7) 0.2345(7) 0.0595(5) 0.079(3) Uiso 0.750000 R P 1
H11a H 0.7613(8) 0.0799(7) 0.2870(5) 0.083(3) Uiso 0.750000 R P 1
H11b H 0.8143(8) 0.1255(7) 0.3916(5) 0.083(3) Uiso 0.750000 R P 1
H11c H 0.7041(8) 0.1366(7) 0.3580(5) 0.083(3) Uiso 0.750000 R P 1
H4aa H 0.6143(4) 0.0456(4) 0.2009(4) 0.076(2) Uiso 0.750000 R P 1
H4ab H 0.5520(4) 0.1090(4) 0.1591(4) 0.076(2) Uiso 0.750000 R P 1
H4ac H 0.5678(4) 0.0088(4) 0.0950(4) 0.076(2) Uiso 0.750000 R P 1
H4bd H 0.5589(4) 0.0916(4) 0.1935(4) 0.076(2) Uiso 0.250000 R P 2
H4be H 0.5938(4) 0.1021(4) 0.0925(4) 0.076(2) Uiso 0.250000 R P 2
H4bf H 0.5745(4) -0.0107(4) 0.1323(4) 0.076(2) Uiso 0.250000 R P 2
H10a H 1.0295(8) 0.3444(10) 0.2898(6) 0.093(4) Uiso 0.750000 R P 1
H10b H 1.0102(8) 0.2536(10) 0.3552(6) 0.093(4) Uiso 0.750000 R P 1
H10c H 0.9635(8) 0.2056(10) 0.2494(6) 0.093(4) Uiso 0.750000 R P 1
H12a H 0.9308(5) 0.4275(6) 0.4011(4) 0.063(2) Uiso 0.750000 R P 1
H12b H 0.8035(5) 0.3408(6) 0.4254(4) 0.063(2) Uiso 0.750000 R P 1
H12c H 0.9137(5) 0.3297(6) 0.4590(4) 0.063(2) Uiso 0.750000 R P 1
H12d H 0.8190(5) 0.3718(6) 0.4195(4) 0.063(2) Uiso 0.250000 R P 2
H12e H 0.8442(5) 0.2633(6) 0.4116(4) 0.063(2) Uiso 0.250000 R P 2
H12f H 0.9440(5) 0.3935(6) 0.4575(4) 0.063(2) Uiso 0.250000 R P 2
H20a H 0.7911(6) 0.4306(5) 0.0877(5) 0.110(3) Uiso 1.000000 R . 1
H20b H 0.7944(6) 0.5045(5) 0.1847(5) 0.110(3) Uiso 1.000000 R . 1
H20c H 0.8989(6) 0.5600(5) 0.1237(5) 0.110(3) Uiso 1.000000 R . 1
H2aa H 0.8182(5) 0.0860(5) 0.1629(4) 0.092(2) Uiso 0.750000 R P 1
H2ab H 0.7611(5) 0.0378(5) 0.0593(4) 0.092(2) Uiso 0.750000 R P 1
H2ac H 0.8747(5) 0.1648(5) 0.0882(4) 0.092(2) Uiso 0.750000 R P 1
H2bd H 0.8844(5) 0.1485(5) 0.1305(4) 0.092(2) Uiso 0.250000 R P 2
H2be H 0.7720(5) 0.0229(5) 0.0926(4) 0.092(2) Uiso 0.250000 R P 2
H2bf H 0.7914(5) 0.1357(5) 0.0528(4) 0.092(2) Uiso 0.250000 R P 2
H19a H 0.9313(6) 0.3458(6) 0.0682(5) 0.130(4) Uiso 0.750000 R P 1
H19b H 1.0355(6) 0.4783(6) 0.0995(5) 0.130(4) Uiso 0.750000 R P 1
H19c H 1.0277(6) 0.3774(6) 0.1503(5) 0.130(4) Uiso 0.750000 R P 1
H19d H 1.0310(6) 0.4583(6) 0.1765(5) 0.130(4) Uiso 0.250000 R P 2
H19e H 0.9822(6) 0.3307(6) 0.1131(5) 0.130(4) Uiso 0.250000 R P 2
H19f H 1.0137(6) 0.4431(6) 0.0684(5) 0.130(4) Uiso 0.250000 R P 2
H24a H 0.7256(4) 0.4137(4) 0.3078(3) 0.0467(13) Uiso 1.000000 R . .
H24b H 0.6391(4) 0.3373(4) 0.2177(3) 0.0467(13) Uiso 1.000000 R . .
H25 H 0.6231(4) 0.2455(4) 0.3803(3) 0.0417(12) Uiso 1.000000 R . .
H28a H 0.3326(6) 0.0856(7) 0.5448(4) 0.130(3) Uiso 1.000000 R . .
H28b H 0.2694(6) 0.1238(7) 0.4754(4) 0.130(3) Uiso 1.000000 R . .
H28c H 0.2698(6) 0.0012(7) 0.4483(4) 0.130(3) Uiso 1.000000 R . .
H8a H 0.821(3) 0.121(2) 0.310(2) 0.135(16) Uiso 0.250000 R P 2
H8b H 0.693(3) 0.101(2) 0.328(2) 0.135(16) Uiso 0.250000 R P 2
H8c H 0.708(3) -0.002(2) 0.268(2) 0.135(16) Uiso 0.250000 R P 2
H18a H 0.9339(8) 0.5412(7) 0.3122(7) 0.116(4) Uiso 0.750000 R P 1
H18b H 1.0292(8) 0.4982(7) 0.3012(7) 0.116(4) Uiso 0.750000 R P 1
H18c H 1.0370(8) 0.5992(7) 0.2504(7) 0.116(4) Uiso 0.750000 R P 1
H16a H 0.923(2) 0.526(2) 0.3483(16) 0.099(11) Uiso 0.250000 R P 2
H16b H 1.043(2) 0.533(2) 0.3830(16) 0.099(11) Uiso 0.250000 R P 2
H16c H 1.015(2) 0.531(2) 0.2782(16) 0.099(11) Uiso 0.250000 R P 2
H27a H 0.4721(5) 0.1032(5) 0.4449(3) 0.0633(17) Uiso 1.000000 R . 2
H27b H 0.4716(5) 0.2262(5) 0.4721(3) 0.0633(17) Uiso 1.000000 R . 2
H15a H 0.979(3) 0.249(3) 0.276(2) 0.118(15) Uiso 0.250000 R P 2
H15b H 1.048(3) 0.366(3) 0.235(2) 0.118(15) Uiso 0.250000 R P 2
H15c H 1.076(3) 0.368(3) 0.340(2) 0.118(15) Uiso 0.250000 R P 2
H6b H 0.655(3) 0.297(3) 0.0624(17) 0.134(14) Uiso 0.250000 R P 2
H6c H 0.747(3) 0.330(3) -0.0108(17) 0.134(14) Uiso 0.250000 R P 2
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 0.00156 0.00068 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)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
C 0.00313 0.00162 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)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Cl 0.14908 0.15974 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)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
F 0.01756 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)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
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)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
O 0.01085 0.00610 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
P 0.10265 0.09519 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)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
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
Cl2 C47 Cl1 109.7(4) . . ?
Cl3 C47 Cl1 107.3(4) . . ?
Cl3 C47 Cl2 112.2(5) . . ?
H47 C47 Cl1 109.2(3) . . ?
H47 C47 Cl2 109.2(3) . . ?
H47 C47 Cl3 109.2(2) . . ?
C17 P1 C9 110.8(3) . . ?
C1 P1 C9 112.0(3) . . ?
C1 P1 C17 111.8(3) . . ?
C24 P1 C9 107.3(2) . . ?
C24 P1 C17 106.0(3) . . ?
C24 P1 C1 108.7(3) . . ?
C13 P1 C9 40.4(6) . . ?
C13 P1 C17 72.2(7) . . ?
C13 P1 C1 140.2(6) . . ?
C13 P1 C24 107.7(6) . . ?
C5 P1 C9 81.4(9) . . ?
C5 P1 C17 134.7(8) . . ?
C5 P1 C1 31.9(8) . . ?
C5 P1 C24 111.6(6) . . ?
C5 P1 C13 117.1(10) . . ?
C21 P1 C9 143.4(7) . . ?
C21 P1 C17 36.2(7) . . ?
C21 P1 C1 81.0(9) . . ?
C21 P1 C24 99.8(7) . . ?
C21 P1 C13 108.0(10) . . ?
C21 P1 C5 111.3(12) . . ?
B1 O1 C26 124.0(3) . . ?
C27 O2 C26 117.7(4) . . ?
C11 C9 P1 112.3(5) . . ?
C10 C9 P1 111.3(5) . . ?
C10 C9 C11 108.8(7) . . ?
C12 C9 P1 109.8(5) . . ?
C12 C9 C11 106.0(5) . . ?
C12 C9 C10 108.4(6) . . ?
H3a C3 C1 109.5 . . ?
H3b C3 C1 109.5 . . ?
H3b C3 H3a 109.5 . . ?
H3c C3 C1 109.5 . . ?
H3c C3 H3a 109.5 . . ?
H3c C3 H3b 109.5 . . ?
H11a C11 C9 109.5 . . ?
H11b C11 C9 109.5 . . ?
H11b C11 H11a 109.5 . . ?
H11c C11 C9 109.5 . . ?
H11c C11 H11a 109.5 . . ?
H11c C11 H11b 109.5 . . ?
C5 C4 C1 39.7 . . ?
H4aa C4 C1 109.5 . . ?
H4aa C4 C5 69.8 . . ?
H4ab C4 C1 109.5 . . ?
H4ab C4 C5 123.6 . . ?
H4ab C4 H4aa 109.5 . . ?
H4ac C4 C1 109.5 . . ?
H4ac C4 C5 124.2 . . ?
H4ac C4 H4aa 109.5 . . ?
H4ac C4 H4ab 109.5 . . ?
H4bd C4 C1 122.9 . . ?
H4bd C4 C5 109.5 . . ?
H4bd C4 H4aa 72.6 . . ?
H4bd C4 H4ab 36.9 . . ?
H4bd C4 H4ac 123.8 . . ?
H4be C4 C1 69.8 . . ?
H4be C4 C5 109.5 . . ?
H4be C4 H4aa 177.9 . . ?
H4be C4 H4ab 72.6 . . ?
H4be C4 H4ac 69.2 . . ?
H4be C4 H4bd 109.5 . . ?
H4bf C4 C1 124.8 . . ?
H4bf C4 C5 109.5 . . ?
H4bf C4 H4aa 69.2 . . ?
H4bf C4 H4ab 123.1 . . ?
H4bf C4 H4ac 40.2 . . ?
H4bf C4 H4bd 109.5 . . ?
H4bf C4 H4be 109.5 . . ?
H10a C10 C9 109.5 . . ?
H10b C10 C9 109.5 . . ?
H10b C10 H10a 109.5 . . ?
H10c C10 C9 109.5 . . ?
H10c C10 H10a 109.5 . . ?
H10c C10 H10b 109.5 . . ?
C13 C12 C9 49.4 . . ?
H12a C12 C9 109.5 . . ?
H12a C12 C13 60.1 . . ?
H12b C12 C9 109.5 . . ?
H12b C12 C13 122.9 . . ?
H12b C12 H12a 109.5 . . ?
H12c C12 C9 109.5 . . ?
H12c C12 C13 127.3 . . ?
H12c C12 H12a 109.5 . . ?
H12c C12 H12b 109.5 . . ?
H12d C12 C9 116.5 . . ?
H12d C12 C13 109.5 . . ?
H12d C12 H12a 86.9 . . ?
H12d C12 H12b 22.7 . . ?
H12d C12 H12c 122.0 . . ?
H12e C12 C9 61.0 . . ?
H12e C12 C13 109.5 . . ?
H12e C12 H12a 163.3 . . ?
H12e C12 H12b 87.1 . . ?
H12e C12 H12c 65.1 . . ?
H12e C12 H12d 109.5 . . ?
H12f C12 C9 133.6 . . ?
H12f C12 C13 109.5 . . ?
H12f C12 H12a 66.1 . . ?
H12f C12 H12b 115.4 . . ?
H12f C12 H12c 44.5 . . ?
H12f C12 H12d 109.5 . . ?
H12f C12 H12e 109.5 . . ?
H20a C20 C17 109.5 . . ?
H20b C20 C17 109.5 . . ?
H20b C20 H20a 109.5 . . ?
H20c C20 C17 109.5 . . ?
H20c C20 H20a 109.5 . . ?
H20c C20 H20b 109.5 . . ?
C5 C2 C1 37.3 . . ?
H2aa C2 C1 109.5 . . ?
H2aa C2 C5 72.3 . . ?
H2ab C2 C1 109.5 . . ?
H2ab C2 C5 120.0 . . ?
H2ab C2 H2aa 109.5 . . ?
H2ac C2 C1 109.5 . . ?
H2ac C2 C5 126.7 . . ?
H2ac C2 H2aa 109.5 . . ?
H2ac C2 H2ab 109.5 . . ?
H2bd C2 C1 122.9 . . ?
H2bd C2 C5 109.5 . . ?
H2bd C2 H2aa 65.8 . . ?
H2bd C2 H2ab 126.2 . . ?
H2bd C2 H2ac 43.7 . . ?
H2be C2 C1 124.0 . . ?
H2be C2 C5 109.5 . . ?
H2be C2 H2aa 73.6 . . ?
H2be C2 H2ab 35.9 . . ?
H2be C2 H2ac 122.3 . . ?
H2be C2 H2bd 109.5 . . ?
H2bf C2 C1 72.2 . . ?
H2bf C2 C5 109.5 . . ?
H2bf C2 H2aa 175.2 . . ?
H2bf C2 H2ab 73.7 . . ?
H2bf C2 H2ac 65.8 . . ?
H2bf C2 H2bd 109.5 . . ?
H2bf C2 H2be 109.5 . . ?
C21 C19 C17 40.1 . . ?
H19a C19 C17 109.5 . . ?
H19a C19 C21 70.4 . . ?
H19b C19 C17 109.5 . . ?
H19b C19 C21 115.0 . . ?
H19b C19 H19a 109.5 . . ?
H19c C19 C17 109.5 . . ?
H19c C19 C21 132.6 . . ?
H19c C19 H19a 109.5 . . ?
H19c C19 H19b 109.5 . . ?
H19d C19 C17 69.6 . . ?
H19d C19 C21 109.5 . . ?
H19d C19 H19a 172.8 . . ?
H19d C19 H19b 77.2 . . ?
H19d C19 H19c 65.0 . . ?
H19e C19 C17 119.9 . . ?
H19e C19 C21 109.5 . . ?
H19e C19 H19a 64.5 . . ?
H19e C19 H19b 129.5 . . ?
H19e C19 H19c 45.3 . . ?
H19e C19 H19d 109.5 . . ?
H19f C19 C17 128.0 . . ?
H19f C19 C21 109.5 . . ?
H19f C19 H19a 76.9 . . ?
H19f C19 H19b 33.1 . . ?
H19f C19 H19c 116.7 . . ?
H19f C19 H19d 109.5 . . ?
H19f C19 H19e 109.5 . . ?
C20 C17 P1 107.3(5) . . ?
C19 C17 P1 112.9(5) . . ?
C19 C17 C20 109.2(6) . . ?
C18 C17 P1 110.4(5) . . ?
C18 C17 C20 105.5(7) . . ?
C18 C17 C19 111.3(6) . . ?
C3 C1 P1 111.2(5) . . ?
C4 C1 P1 111.7(4) . . ?
C4 C1 C3 103.9(6) . . ?
C2 C1 P1 109.3(5) . . ?
C2 C1 C3 112.2(5) . . ?
C2 C1 C4 108.4(5) . . ?
C25 C24 P1 119.3(3) . . ?
H24a C24 P1 107.50(14) . . ?
H24a C24 C25 107.5(2) . . ?
H24b C24 P1 107.50(15) . . ?
H24b C24 C25 107.5(3) . . ?
H24b C24 H24a 107.0 . . ?
C26 C25 C24 120.9(4) . . ?
H25 C25 C24 119.6(3) . . ?
H25 C25 C26 119.6(3) . . ?
O2 C26 O1 111.6(4) . . ?
C25 C26 O1 122.2(4) . . ?
C25 C26 O2 126.3(4) . . ?
H28a C28 C27 109.5 . . ?
H28b C28 C27 109.5 . . ?
H28b C28 H28a 109.5 . . ?
H28c C28 C27 109.5 . . ?
H28c C28 H28a 109.5 . . ?
H28c C28 H28b 109.5 . . ?
C42 C41 C46 114.4(4) . . ?
B1 C41 C46 127.4(4) . . ?
B1 C41 C42 118.0(4) . . ?
C41 C46 F1 121.0(4) . . ?
C45 C46 F1 114.9(5) . . ?
C45 C46 C41 124.0(5) . . ?
C46 C45 F2 120.9(6) . . ?
C44 C45 F2 120.6(5) . . ?
C44 C45 C46 118.5(5) . . ?
C45 C44 F3 118.6(6) . . ?
C43 C44 F3 120.8(6) . . ?
C43 C44 C45 120.6(5) . . ?
C44 C43 F4 121.2(5) . . ?
C42 C43 F4 119.5(6) . . ?
C42 C43 C44 119.2(5) . . ?
C41 C42 F5 120.5(4) . . ?
C43 C42 F5 116.2(5) . . ?
C43 C42 C41 123.3(5) . . ?
C34 C29 C30 114.6(4) . . ?
B1 C29 C30 124.7(4) . . ?
B1 C29 C34 120.2(4) . . ?
C29 C30 F6 122.9(4) . . ?
C31 C30 F6 114.7(4) . . ?
C31 C30 C29 122.4(4) . . ?
C30 C31 F7 119.6(4) . . ?
C32 C31 F7 119.8(4) . . ?
C32 C31 C30 120.5(4) . . ?
C31 C32 F8 120.6(4) . . ?
C33 C32 F8 120.3(5) . . ?
C33 C32 C31 119.1(4) . . ?
C32 C33 F9 119.9(4) . . ?
C34 C33 F9 121.1(4) . . ?
C34 C33 C32 119.0(5) . . ?
C29 C34 F10 119.4(4) . . ?
C33 C34 F10 116.3(4) . . ?
C33 C34 C29 124.3(4) . . ?
C40 C35 C36 113.6(5) . . ?
B1 C35 C36 126.8(5) . . ?
B1 C35 C40 119.5(4) . . ?
C35 C36 F15 120.2(5) . . ?
C37 C36 F15 115.4(6) . . ?
C37 C36 C35 124.4(7) . . ?
C36 C37 F14 121.7(9) . . ?
C38 C37 F14 119.3(7) . . ?
C38 C37 C36 119.0(6) . . ?
C37 C38 F13 118.9(8) . . ?
C39 C38 F13 122.2(9) . . ?
C39 C38 C37 118.9(5) . . ?
C38 C39 F12 120.5(6) . . ?
C40 C39 F12 120.8(6) . . ?
C40 C39 C38 118.7(6) . . ?
C35 C40 F11 119.6(4) . . ?
C39 C40 F11 115.1(5) . . ?
C39 C40 C35 125.2(5) . . ?
C41 B1 O1 106.9(3) . . ?
C29 B1 O1 112.3(4) . . ?
C29 B1 C41 114.9(4) . . ?
C35 B1 O1 105.0(4) . . ?
C35 B1 C41 111.6(4) . . ?
C35 B1 C29 105.9(3) . . ?
C12 C13 P1 108.1(15) . . ?
C16 C13 P1 113.7(16) . . ?
C16 C13 C12 98.1(14) . . ?
C15 C13 P1 113.0(16) . . ?
C15 C13 C12 115.3(18) . . ?
C15 C13 C16 108(2) . . ?
C4 C5 P1 114.5(13) . . ?
C2 C5 P1 111.7(13) . . ?
C2 C5 C4 108.9(14) . . ?
C8 C5 P1 103.1(16) . . ?
C8 C5 C4 106.4(18) . . ?
C8 C5 C2 112.1(17) . . ?
C19 C21 P1 98.9(10) . . ?
C6 C21 P1 105.1(15) . . ?
C6 C21 C19 123(2) . . ?
H8a C8 C5 109.5 . . ?
H8b C8 C5 109.5 . . ?
H8b C8 H8a 109.5 . . ?
H8c C8 C5 109.5 . . ?
H8c C8 H8a 109.5 . . ?
H8c C8 H8b 109.5 . . ?
H18a C18 C17 109.5 . . ?
H18b C18 C17 109.5 . . ?
H18b C18 H18a 109.5 . . ?
H18c C18 C17 109.5 . . ?
H18c C18 H18a 109.5 . . ?
H18c C18 H18b 109.5 . . ?
H16a C16 C13 109.5 . . ?
H16b C16 C13 109.5 . . ?
H16b C16 H16a 109.5 . . ?
H16c C16 C13 109.5 . . ?
H16c C16 H16a 109.5 . . ?
H16c C16 H16b 109.5 . . ?
C28 C27 O2 107.5(5) . . ?
H27a C27 O2 110.2(3) . . ?
H27a C27 C28 110.2(4) . . ?
H27b C27 O2 110.2(3) . . ?
H27b C27 C28 110.2(4) . . ?
H27b C27 H27a 108.5 . . ?
H15a C15 C13 109.5 . . ?
H15b C15 C13 109.5 . . ?
H15b C15 H15a 109.5 . . ?
H15c C15 C13 109.5 . . ?
H15c C15 H15a 109.5 . . ?
H15c C15 H15b 109.5 . . ?
H6a C6 C21 109.5 . . ?
H6b C6 C21 109.5 . . ?
H6b C6 H6a 109.5 . . ?
H6c C6 C21 109.5 . . ?
H6c C6 H6a 109.5 . . ?
H6c C6 H6b 109.5 . . ?
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 C47 1.788(8) . ?
Cl2 C47 1.710(7) . ?
Cl3 C47 1.739(8) . ?
C47 H47 1.0000 . ?
P1 C9 1.910(7) . ?
P1 C17 1.896(6) . ?
P1 C1 1.878(6) . ?
P1 C24 1.837(5) . ?
P1 C13 1.87(2) . ?
P1 C5 1.83(2) . ?
P1 C21 1.933(19) . ?
F1 C46 1.352(6) . ?
F2 C45 1.345(7) . ?
F3 C44 1.360(6) . ?
F4 C43 1.352(6) . ?
F5 C42 1.344(6) . ?
F6 C30 1.355(5) . ?
F7 C31 1.360(5) . ?
F8 C32 1.339(5) . ?
F9 C33 1.350(5) . ?
F10 C34 1.354(5) . ?
F11 C40 1.366(6) . ?
F12 C39 1.342(8) . ?
F13 C38 1.336(7) . ?
F14 C37 1.337(8) . ?
F15 C36 1.349(7) . ?
O1 C26 1.343(5) . ?
O1 B1 1.494(6) . ?
O2 C26 1.363(5) . ?
O2 C27 1.444(6) . ?
C9 C11 1.501(11) . ?
C9 C10 1.546(11) . ?
C9 C12 1.522(9) . ?
C3 C1 1.492(11) . ?
C3 H3a 0.9800 . ?
C3 H3b 0.9800 . ?
C3 H3c 0.9800 . ?
C11 H11a 0.9800 . ?
C11 H11b 0.9800 . ?
C11 H11c 0.9800 . ?
C4 C1 1.506(8) . ?
C4 C5 1.50(2) . ?
C4 H4aa 0.9800 . ?
C4 H4ab 0.9800 . ?
C4 H4ac 0.9800 . ?
C4 H4bd 0.9800 . ?
C4 H4be 0.9800 . ?
C4 H4bf 0.9800 . ?
C10 H10a 0.9800 . ?
C10 H10b 0.9800 . ?
C10 H10c 0.9800 . ?
C12 C13 1.60(2) . ?
C12 H12a 0.9800 . ?
C12 H12b 0.9800 . ?
C12 H12c 0.9800 . ?
C12 H12d 0.9800 . ?
C12 H12e 0.9800 . ?
C12 H12f 0.9800 . ?
C20 C17 1.573(10) . ?
C20 H20a 0.9800 . ?
C20 H20b 0.9800 . ?
C20 H20c 0.9800 . ?
C2 C1 1.597(9) . ?
C2 C5 1.59(2) . ?
C2 H2aa 0.9800 . ?
C2 H2ab 0.9800 . ?
C2 H2ac 0.9800 . ?
C2 H2bd 0.9800 . ?
C2 H2be 0.9800 . ?
C2 H2bf 0.9800 . ?
C19 C17 1.531(9) . ?
C19 C21 1.83(2) . ?
C19 H19a 0.9800 . ?
C19 H19b 0.9800 . ?
C19 H19c 0.9800 . ?
C19 H19d 0.9800 . ?
C19 H19e 0.9800 . ?
C19 H19f 0.9800 . ?
C17 C18 1.524(12) . ?
C24 C25 1.486(6) . ?
C24 H24a 0.9900 . ?
C24 H24b 0.9900 . ?
C25 C26 1.331(6) . ?
C25 H25 0.9500 . ?
C28 C27 1.476(7) . ?
C28 H28a 0.9800 . ?
C28 H28b 0.9800 . ?
C28 H28c 0.9800 . ?
C41 C46 1.379(7) . ?
C41 C42 1.389(7) . ?
C41 B1 1.664(6) . ?
C46 C45 1.386(7) . ?
C45 C44 1.372(9) . ?
C44 C43 1.354(9) . ?
C43 C42 1.392(7) . ?
C29 C30 1.394(6) . ?
C29 C34 1.379(6) . ?
C29 B1 1.670(6) . ?
C30 C31 1.384(6) . ?
C31 C32 1.368(7) . ?
C32 C33 1.378(7) . ?
C33 C34 1.381(6) . ?
C35 C36 1.392(7) . ?
C35 C40 1.381(7) . ?
C35 B1 1.654(7) . ?
C36 C37 1.368(9) . ?
C37 C38 1.412(12) . ?
C38 C39 1.374(10) . ?
C39 C40 1.381(7) . ?
C13 C16 1.50(3) . ?
C13 C15 1.49(4) . ?
C5 C8 1.79(4) . ?
C21 C6 1.63(4) . ?
C8 H8a 0.9800 . ?
C8 H8b 0.9800 . ?
C8 H8c 0.9800 . ?
C18 H18a 0.9800 . ?
C18 H18b 0.9800 . ?
C18 H18c 0.9800 . ?
C16 H16a 0.9800 . ?
C16 H16b 0.9800 . ?
C16 H16c 0.9800 . ?
C27 H27a 0.9900 . ?
C27 H27b 0.9900 . ?
C15 H15a 0.9800 . ?
C15 H15b 0.9800 . ?
C15 H15c 0.9800 . ?
C6 H6a 0.9800 . ?
C6 H6b 0.9800 . ?
C6 H6c 0.9800 . ?
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
P1 C9 C12 C13 -55.6(13) . . . . ?
P1 C17 C19 C21 69.3(12) . . . . ?
P1 C1 C4 C5 -59.5(13) . . . . ?
P1 C1 C2 C5 61.8(14) . . . . ?
P1 C24 C25 C26 -118.7(4) . . . . ?
P1 C13 C12 C9 56.3(10) . . . . ?
P1 C5 C4 C1 64.3(15) . . . . ?
P1 C5 C2 C1 -66.6(15) . . . . ?
P1 C21 C19 C17 -58.8(11) . . . . ?
F1 C46 C41 C42 -177.3(5) . . . . ?
F1 C46 C41 B1 -2.5(6) . . . . ?
F1 C46 C45 F2 -3.2(6) . . . . ?
F1 C46 C45 C44 179.1(5) . . . . ?
F2 C45 C46 C41 179.7(5) . . . . ?
F2 C45 C44 F3 0.7(7) . . . . ?
F2 C45 C44 C43 180.0(6) . . . . ?
F3 C44 C45 C46 178.5(6) . . . . ?
F3 C44 C43 F4 0.7(8) . . . . ?
F3 C44 C43 C42 -179.7(6) . . . . ?
F4 C43 C44 C45 -178.6(6) . . . . ?
F4 C43 C42 F5 0.1(6) . . . . ?
F4 C43 C42 C41 -179.7(5) . . . . ?
F5 C42 C41 C46 179.2(5) . . . . ?
F5 C42 C41 B1 3.8(6) . . . . ?
F5 C42 C43 C44 -179.5(6) . . . . ?
F6 C30 C29 C34 177.6(4) . . . . ?
F6 C30 C29 B1 5.8(5) . . . . ?
F6 C30 C31 F7 2.7(4) . . . . ?
F6 C30 C31 C32 -178.3(3) . . . . ?
F7 C31 C30 C29 -177.2(4) . . . . ?
F7 C31 C32 F8 -2.8(5) . . . . ?
F7 C31 C32 C33 178.9(4) . . . . ?
F8 C32 C31 C30 178.2(4) . . . . ?
F8 C32 C33 F9 0.4(5) . . . . ?
F8 C32 C33 C34 -179.1(4) . . . . ?
F9 C33 C32 C31 178.7(4) . . . . ?
F9 C33 C34 F10 1.2(5) . . . . ?
F9 C33 C34 C29 -179.5(4) . . . . ?
F10 C34 C29 C30 -179.1(4) . . . . ?
F10 C34 C29 B1 -6.9(4) . . . . ?
F10 C34 C33 C32 -179.4(4) . . . . ?
F11 C40 C35 C36 -177.0(4) . . . . ?
F11 C40 C35 B1 1.0(5) . . . . ?
F11 C40 C39 F12 -0.6(5) . . . . ?
F11 C40 C39 C38 179.4(5) . . . . ?
F12 C39 C38 F13 0.6(6) . . . . ?
F12 C39 C38 C37 178.6(6) . . . . ?
F12 C39 C40 C35 179.1(4) . . . . ?
F13 C38 C37 F14 -1.8(7) . . . . ?
F13 C38 C37 C36 179.1(6) . . . . ?
F13 C38 C39 C40 -179.4(6) . . . . ?
F14 C37 C36 F15 1.6(7) . . . . ?
F14 C37 C36 C35 -177.3(5) . . . . ?
F14 C37 C38 C39 -179.9(6) . . . . ?
F15 C36 C35 C40 177.4(4) . . . . ?
F15 C36 C35 B1 -0.4(6) . . . . ?
F15 C36 C37 C38 -179.4(5) . . . . ?
O1 C26 O2 C27 -171.2(4) . . . . ?
O1 C26 C25 C24 7.6(5) . . . . ?
O1 B1 C41 C46 -117.6(4) . . . . ?
O1 B1 C41 C42 57.1(4) . . . . ?
O1 B1 C29 C30 0.3(4) . . . . ?
O1 B1 C29 C34 -171.1(3) . . . . ?
O1 B1 C35 C36 -135.7(4) . . . . ?
O1 B1 C35 C40 46.6(4) . . . . ?
O2 C26 O1 B1 35.9(5) . . . . ?
O2 C26 C25 C24 -173.2(4) . . . . ?
C9 P1 C17 C20 -156.0(5) . . . . ?
C9 P1 C17 C19 83.6(5) . . . . ?
C9 P1 C17 C18 -41.6(5) . . . . ?
C9 P1 C1 C3 -168.6(5) . . . . ?
C9 P1 C1 C4 75.8(4) . . . . ?
C9 P1 C1 C2 -44.2(4) . . . . ?
C9 P1 C24 C25 -47.0(3) . . . . ?
C9 P1 C13 C12 -51.0(12) . . . . ?
C9 P1 C13 C16 -158.8(11) . . . . ?
C9 P1 C13 C15 77.9(19) . . . . ?
C9 P1 C5 C4 135.4(7) . . . . ?
C9 P1 C5 C2 -100.2(8) . . . . ?
C9 P1 C5 C8 20.3(13) . . . . ?
C9 C12 C13 C16 174.6(12) . . . . ?
C9 C12 C13 C15 -71.3(18) . . . . ?
C3 C1 P1 C17 -43.6(6) . . . . ?
C3 C1 P1 C24 73.1(5) . . . . ?
C3 C1 P1 C13 -131.6(12) . . . . ?
C3 C1 P1 C5 174.0(13) . . . . ?
C3 C1 P1 C21 -24.3(8) . . . . ?
C3 C1 C4 C5 -179.5(13) . . . . ?
C3 C1 C2 C5 -174.3(15) . . . . ?
C11 C9 C12 C13 -177.1(15) . . . . ?
C4 C1 P1 C17 -159.3(5) . . . . ?
C4 C1 P1 C24 -42.6(6) . . . . ?
C4 C1 P1 C13 112.7(12) . . . . ?
C4 C1 P1 C5 58.4(13) . . . . ?
C4 C1 P1 C21 -139.9(9) . . . . ?
C4 C1 C2 C5 -60.1(14) . . . . ?
C4 C5 P1 C17 -113.9(12) . . . . ?
C4 C5 P1 C1 -60.9(15) . . . . ?
C4 C5 P1 C24 30.1(18) . . . . ?
C4 C5 P1 C13 154.8(14) . . . . ?
C4 C5 P1 C21 -80.4(17) . . . . ?
C4 C5 C2 C1 60.9(15) . . . . ?
C10 C9 C12 C13 66.2(14) . . . . ?
C12 C13 P1 C17 146.8(11) . . . . ?
C12 C13 P1 C1 -110.4(11) . . . . ?
C12 C13 P1 C24 45.1(11) . . . . ?
C12 C13 P1 C5 -81.6(13) . . . . ?
C12 C13 P1 C21 152.0(11) . . . . ?
C20 C17 P1 C1 78.4(5) . . . . ?
C20 C17 P1 C24 -39.9(5) . . . . ?
C20 C17 P1 C13 -143.8(8) . . . . ?
C20 C17 P1 C5 105.4(12) . . . . ?
C20 C17 P1 C21 44.7(13) . . . . ?
C20 C17 C19 C21 -50.0(12) . . . . ?
C2 C1 P1 C17 80.8(6) . . . . ?
C2 C1 P1 C24 -162.5(4) . . . . ?
C2 C1 P1 C13 -7.2(12) . . . . ?
C2 C1 P1 C5 -61.6(12) . . . . ?
C2 C1 P1 C21 100.1(8) . . . . ?
C2 C1 C4 C5 61.0(13) . . . . ?
C2 C5 P1 C17 11(2) . . . . ?
C2 C5 P1 C1 63.5(14) . . . . ?
C2 C5 P1 C24 154.5(11) . . . . ?
C2 C5 P1 C13 -80.8(17) . . . . ?
C2 C5 P1 C21 44.0(17) . . . . ?
C2 C5 C4 C1 -61.5(14) . . . . ?
C19 C17 P1 C1 -42.0(7) . . . . ?
C19 C17 P1 C24 -160.3(5) . . . . ?
C19 C17 P1 C13 95.8(8) . . . . ?
C19 C17 P1 C5 -15.0(14) . . . . ?
C19 C17 P1 C21 -75.7(14) . . . . ?
C17 P1 C24 C25 -165.4(3) . . . . ?
C17 P1 C13 C16 38.9(13) . . . . ?
C17 P1 C13 C15 -84.3(15) . . . . ?
C17 P1 C5 C8 131.0(17) . . . . ?
C17 C19 C21 C6 -173.6(14) . . . . ?
C1 P1 C17 C18 -167.2(6) . . . . ?
C1 P1 C24 C25 74.3(3) . . . . ?
C1 P1 C13 C16 141.8(18) . . . . ?
C1 P1 C13 C15 18.6(14) . . . . ?
C1 P1 C5 C8 -176.0(13) . . . . ?
C1 C4 C5 C8 177.4(12) . . . . ?
C1 C2 C5 C8 178.4(14) . . . . ?
C24 P1 C17 C18 74.5(5) . . . . ?
C24 P1 C13 C16 -62.7(12) . . . . ?
C24 P1 C13 C15 174.0(16) . . . . ?
C24 P1 C5 C8 -85.0(13) . . . . ?
C25 C24 P1 C13 -89.5(8) . . . . ?
C25 C24 P1 C5 40.4(10) . . . . ?
C25 C24 P1 C21 158.0(9) . . . . ?
C25 C26 O1 B1 -144.8(4) . . . . ?
C25 C26 O2 C27 9.6(6) . . . . ?
C26 O1 B1 C41 36.6(4) . . . . ?
C26 O1 B1 C29 -90.2(4) . . . . ?
C26 O1 B1 C35 155.2(4) . . . . ?
C26 O2 C27 C28 171.3(5) . . . . ?
C41 C46 C45 C44 2.0(7) . . . . ?
C41 C42 C43 C44 0.7(7) . . . . ?
C41 B1 C29 C30 -122.1(4) . . . . ?
C41 B1 C29 C34 66.5(4) . . . . ?
C41 B1 C35 C36 -20.3(5) . . . . ?
C41 B1 C35 C40 162.0(4) . . . . ?
C46 C41 C42 C43 -1.0(6) . . . . ?
C46 C41 B1 C29 7.7(6) . . . . ?
C46 C41 B1 C35 128.2(5) . . . . ?
C46 C45 C44 C43 -2.3(7) . . . . ?
C45 C46 C41 C42 -0.4(7) . . . . ?
C45 C46 C41 B1 174.5(5) . . . . ?
C45 C44 C43 C42 1.0(8) . . . . ?
C43 C42 C41 B1 -176.3(5) . . . . ?
C42 C41 B1 C29 -177.7(5) . . . . ?
C42 C41 B1 C35 -57.1(5) . . . . ?
C29 C30 C31 C32 1.8(5) . . . . ?
C29 C34 C33 C32 -0.0(5) . . . . ?
C29 B1 C35 C36 105.3(4) . . . . ?
C29 B1 C35 C40 -72.4(4) . . . . ?
C30 C29 C34 C33 1.6(5) . . . . ?
C30 C29 B1 C35 114.3(4) . . . . ?
C30 C31 C32 C33 -0.1(5) . . . . ?
C31 C30 C29 C34 -2.4(5) . . . . ?
C31 C30 C29 B1 -174.2(4) . . . . ?
C31 C32 C33 C34 -0.8(5) . . . . ?
C33 C34 C29 B1 173.8(4) . . . . ?
C34 C29 B1 C35 -57.1(4) . . . . ?
C35 C36 C37 C38 1.7(6) . . . . ?
C35 C40 C39 C38 -0.9(6) . . . . ?
C36 C35 C40 C39 3.3(5) . . . . ?
C36 C37 C38 C39 1.1(7) . . . . ?
C37 C36 C35 C40 -3.7(6) . . . . ?
C37 C36 C35 B1 178.5(5) . . . . ?
C37 C38 C39 C40 -1.4(7) . . . . ?
C39 C40 C35 B1 -178.7(5) . . . . ?
C13 P1 C17 C18 -29.4(8) . . . . ?
C13 P1 C5 C8 39.8(14) . . . . ?
C5 P1 C17 C18 -140.2(13) . . . . ?
C5 P1 C13 C16 170.6(17) . . . . ?
C5 P1 C13 C15 47.4(16) . . . . ?
C21 P1 C17 C18 159.1(13) . . . . ?
C21 P1 C13 C16 44.2(14) . . . . ?
C21 P1 C13 C15 -79.1(17) . . . . ?
C21 P1 C5 C8 164.6(15) . . . . ?
C21 C19 C17 C18 -166.0(11) . . . . ?
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 0.000 0.000 0.500 290.5 103.5 '1.8 CHCl3'
