#------------------------------------------------------------------------------
#$Date: 2024-12-06 17:13:49 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296285 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/37/7133799.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_7133799
loop_
_publ_author_name
'Tang, Beili'
'Ju, Shaoying'
'Yan, Weili'
'Chen, Ting'
'Stephan, Douglas W.'
'Wu, Yile'
_publ_section_title
;
 Reactivity of N-(isocyanoimino)triphenylphosphorane toward group
 13 Lewis acids.
;
_journal_issue                   88
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              12932
_journal_page_last               12935
_journal_paper_doi               10.1039/d4cc04490h
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C43 H17 B2 F20 N2 P, C7 H8'
_chemical_formula_sum            'C50 H25 B2 F20 N2 P'
_chemical_formula_weight         1086.31
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2024-08-25
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-08-26 deposited with the CCDC.	2024-10-01 downloaded from the CCDC.
;
_cell_angle_alpha                93.329(4)
_cell_angle_beta                 104.396(4)
_cell_angle_gamma                115.728(4)
_cell_formula_units_Z            2
_cell_length_a                   11.9853(9)
_cell_length_b                   12.0437(9)
_cell_length_c                   18.3470(14)
_cell_measurement_reflns_used    9937
_cell_measurement_temperature    150
_cell_measurement_theta_max      68.32
_cell_measurement_theta_min      2.53
_cell_volume                     2268.7(3)
_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  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0675
_diffrn_reflns_av_unetI/netI     0.0469
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            41072
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        66.581
_diffrn_reflns_theta_max         66.581
_diffrn_reflns_theta_min         2.533
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.656
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6312
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1165 before and 0.0692 after correction.
The Ratio of minimum to maximum transmission is 0.8381.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_description       block
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.084
_exptl_crystal_size_mid          0.077
_exptl_crystal_size_min          0.056
_refine_diff_density_max         0.628
_refine_diff_density_min         -0.662
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       0.0055(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     754
_refine_ls_number_reflns         7987
_refine_ls_number_restraints     186
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0747
_refine_ls_R_factor_gt           0.0578
_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)+(0.0950P)²+1.0184P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1596
_refine_ls_wR_factor_ref         0.1731
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5962
_reflns_number_total             7987
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc04490h2.cif
_cod_data_source_block           333
_cod_depositor_comments
'Adding full bibliography for 7133795--7133800.cif.'
_cod_database_code               7133799
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.913
_shelx_estimated_absorpt_t_min   0.873
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C01Y-C01X \\sim C1-C2
 with sigma of 0.02
 C01Y-C01Z \\sim C1-C3
 with sigma of 0.02
 C01Y-C023 \\sim C1-C0
 with sigma of 0.02
 C01X-C021 \\sim C2-C4
 with sigma of 0.02
 C021-C022 \\sim C4-C6
 with sigma of 0.02
 C022-C020 \\sim C6-C5
 with sigma of 0.02
 C020-C01Z \\sim C5-C3
 with sigma of 0.02
 C01Y-C021 \\sim C1-C4
 with sigma of 0.04
 C01Y-C020 \\sim C1-C5
 with sigma of 0.04
 C01X-C022 \\sim C2-C6
 with sigma of 0.04
 C01X-C01Z \\sim C2-C3
 with sigma of 0.04
 C01X-C023 \\sim C2-C0
 with sigma of 0.04
 C021-C020 \\sim C4-C5
 with sigma of 0.04
 C022-C01Z \\sim C6-C3
 with sigma of 0.04
 C01Z-C023 \\sim C3-C0
 with sigma of 0.04
 P1-C011 \\sim P1-C7
 with sigma of 0.02
 C011-C01J \\sim C7-C8
 with sigma of 0.02
 C011-C01T \\sim C7-C11
 with sigma of 0.02
 C01J-C01S \\sim C8-C9
 with sigma of 0.02
 C01S-C01U \\sim C9-C01V
 with sigma of 0.02
 C01T-C01W \\sim C11-C10
 with sigma of 0.02
 C01U-C01W \\sim C01V-C10
 with sigma of 0.02
 P1-C01J \\sim P1-C8
 with sigma of 0.04
 P1-C01T \\sim P1-C11
 with sigma of 0.04
 C011-C01S \\sim C7-C9
 with sigma of 0.04
 C011-C01W \\sim C7-C10
 with sigma of 0.04
 C01J-C01T \\sim C8-C11
 with sigma of 0.04
 C01J-C01U \\sim C8-C01V
 with sigma of 0.04
 C01S-C01W \\sim C9-C10
 with sigma of 0.04
 C01T-C01U \\sim C11-C01V
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C023 \\sim C01Y \\sim C01Z \\sim C020 \\sim C022 \\sim C021 \\sim C01X: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C0 \\sim C1 \\sim C3 \\sim C2 \\sim C5 \\sim C4 \\sim C6: within 2A with sigma
of 0.001 and sigma for terminal atoms of 0.002 within 2A
C7 \\sim C11 \\sim C10 \\sim C01V \\sim C9 \\sim C8: within 2A with sigma of
0.005 and sigma for terminal atoms of 0.01 within 2A
C011 \\sim C01J \\sim C01S \\sim C01U \\sim C01W \\sim C01T: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
4. Others
 Sof(C0)=Sof(H0A)=Sof(H0B)=Sof(H0C)=Sof(C1)=Sof(C3)=Sof(H3)=Sof(C5)=Sof(H5)=
 Sof(C6)=Sof(H6)=Sof(C4)=Sof(H4)=Sof(C2)=Sof(H2A)=1-FVAR(1)
 Sof(C01Y)=Sof(C01X)=Sof(H01X)=Sof(C021)=Sof(H021)=Sof(C022)=Sof(H022)=
 Sof(C020)=Sof(H020)=Sof(C01Z)=Sof(H01Z)=Sof(C023)=Sof(H02A)=Sof(H02B)=
 Sof(H02C)=FVAR(1)
 Sof(C9)=Sof(H9)=Sof(C8)=Sof(H8)=Sof(C7)=Sof(C11)=Sof(H11)=Sof(C10)=Sof(H10)=
 Sof(C01V)=Sof(H01V)=1-FVAR(2)
 Sof(C011)=Sof(C01T)=Sof(H01T)=Sof(C01W)=Sof(H01W)=Sof(C01U)=Sof(H01U)=
 Sof(C01S)=Sof(H01S)=Sof(C01J)=Sof(H01J)=FVAR(2)
5.a Aromatic/amide H refined with riding coordinates:
 N1(H1), C00V(H00V), C01T(H01T), C01W(H01W), C01U(H01U), C01S(H01S),
 C01J(H01J), C013(H013), C015(H015), C018(H018), C01A(H01A), C01C(H01C),
 C01F(H01F), C01I(H01I), C01K(H01K), C01O(H01O), C01X(H01X), C021(H021),
 C022(H022), C020(H020), C01Z(H01Z), C3(H3), C5(H5), C6(H6), C4(H4), C2(H2A),
 C9(H9), C8(H8), C11(H11), C10(H10), C01V(H01V)
5.b Fitted hexagon refined as free rotating group:
 C011(C01T,C01W,C01U,C01S,C01J), C01Y(C01X,C021,C022,C020,C01Z), C1(C3,C5,C6,
 C4,C2), C9(C8,C7,C11,C10,C01V)
5.c Idealised Me refined as rotating group:
 C023(H02A,H02B,H02C), C0(H0A,H0B,H0C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-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_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 0.51206(6) 0.16483(7) 0.26570(4) 0.0314(2) Uani 1 1 d D . . . .
F002 F 0.69307(16) 0.64208(16) 0.18994(11) 0.0410(4) Uani 1 1 d . . . . .
F003 F 0.78609(17) 0.30297(17) 0.14766(11) 0.0428(4) Uani 1 1 d . . . . .
F004 F 0.90078(16) 0.42701(18) 0.31128(11) 0.0441(4) Uani 1 1 d . . . . .
F005 F 0.02372(17) 0.19315(18) 0.07902(11) 0.0471(5) Uani 1 1 d . . . . .
F006 F 0.82484(18) 0.75513(17) 0.09598(11) 0.0488(5) Uani 1 1 d . . . . .
F007 F 0.60351(18) 0.57409(18) 0.34171(12) 0.0481(5) Uani 1 1 d . . . . .
F008 F 0.92352(18) 0.4217(2) 0.05886(11) 0.0519(5) Uani 1 1 d . . . . .
F009 F 0.94885(18) 0.6500(2) 0.03237(11) 0.0538(5) Uani 1 1 d . . . . .
F00A F 0.33133(17) 0.50474(19) 0.29547(11) 0.0512(5) Uani 1 1 d . . . . .
F00B F 0.17792(19) 0.5841(2) 0.17330(14) 0.0593(6) Uani 1 1 d . . . . .
F00C F 1.06745(18) 0.5706(2) 0.44574(11) 0.0578(6) Uani 1 1 d . . . . .
F00D F -0.13460(18) 0.09242(19) 0.16325(12) 0.0567(6) Uani 1 1 d . . . . .
F00E F 0.4643(2) 0.5334(2) 0.05429(13) 0.0589(6) Uani 1 1 d . . . . .
F00F F 0.1696(2) 0.4057(2) 0.37832(11) 0.0615(6) Uani 1 1 d . . . . .
F00G F -0.0644(2) 0.1976(2) 0.31242(13) 0.0640(6) Uani 1 1 d . . . . .
F00H F 0.7723(2) 0.7188(2) 0.47433(13) 0.0675(6) Uani 1 1 d . . . . .
F00I F 0.2328(2) 0.8023(2) 0.12943(16) 0.0697(7) Uani 1 1 d . . . . .
F00J F 1.0073(2) 0.7206(2) 0.52808(12) 0.0727(7) Uani 1 1 d . . . . .
F00K F 0.5195(3) 0.7547(3) 0.01090(15) 0.0810(8) Uani 1 1 d . . . . .
N1 N 0.6200(2) 0.2676(2) 0.23344(15) 0.0353(6) Uani 1 1 d . . . . .
H1 H 0.664176 0.240450 0.212317 0.042 Uiso 1 1 calc R U . . .
N2 N 0.4198(2) 0.4128(2) 0.17983(15) 0.0380(6) Uani 1 1 d . . . . .
F00N F 0.4038(3) 0.8918(2) 0.04817(17) 0.0851(8) Uani 1 1 d . . . . .
C00O C 0.7308(2) 0.4659(3) 0.17300(16) 0.0308(6) Uani 1 1 d . . . . .
C24 C 0.3530(3) 0.1037(3) 0.19938(17) 0.0316(6) Uani 1 1 d . . . . .
C00Q C 0.7448(3) 0.4938(3) 0.31967(17) 0.0339(6) Uani 1 1 d . . . . .
C00R C 0.7461(3) 0.5818(3) 0.15652(17) 0.0331(6) Uani 1 1 d . . . . .
C00S C 0.0653(3) 0.2470(3) 0.15272(17) 0.0374(7) Uani 1 1 d . . . . .
C00T C 0.7925(3) 0.4160(3) 0.13751(17) 0.0338(6) Uani 1 1 d . . . . .
C00U C 0.5137(3) 0.2317(3) 0.35631(17) 0.0340(6) Uani 1 1 d . . . . .
C00V C 0.2416(3) 0.0390(3) 0.22200(18) 0.0348(6) Uani 1 1 d . . . . .
H00V H 0.249323 0.034624 0.274432 0.042 Uiso 1 1 calc R U . . .
C00W C -0.0186(3) 0.1950(3) 0.19557(19) 0.0409(7) Uani 1 1 d . . . . .
C00X C 0.8655(3) 0.4754(3) 0.09060(17) 0.0394(7) Uani 1 1 d . . . . .
C00Y C 0.5171(3) 0.4132(3) 0.20688(18) 0.0357(7) Uani 1 1 d . . . . .
C00Z C 0.8159(3) 0.6437(3) 0.10879(17) 0.0377(7) Uani 1 1 d . . . . .
C010 C 0.7183(3) 0.5698(3) 0.36483(19) 0.0406(7) Uani 1 1 d . . . . .
C011 C 0.5486(2) 0.0350(2) 0.27481(16) 0.0364(9) Uani 0.914(5) 1 d DG U P A 1
C01T C 0.4977(3) -0.0471(3) 0.32185(17) 0.0650(13) Uani 0.914(5) 1 d DG U P A 1
H01T H 0.450467 -0.030708 0.351852 0.078 Uiso 0.914(5) 1 calc R U P A 1
C01W C 0.5160(4) -0.1533(3) 0.32497(19) 0.0739(16) Uani 0.914(5) 1 d DG U P A 1
H01W H 0.481213 -0.209469 0.357119 0.089 Uiso 0.914(5) 1 calc R U P A 1
C01U C 0.5851(3) -0.1774(2) 0.28107(19) 0.0578(11) Uani 0.914(5) 1 d DG U P A 1
H01U H 0.597581 -0.249944 0.283208 0.069 Uiso 0.914(5) 1 calc R U P A 1
C01S C 0.6360(3) -0.0952(2) 0.23404(16) 0.0516(10) Uani 0.914(5) 1 d DG U P A 1
H01S H 0.683205 -0.111657 0.204032 0.062 Uiso 0.914(5) 1 calc R U P A 1
C01J C 0.6177(2) 0.0110(2) 0.23091(14) 0.0433(9) Uani 0.914(5) 1 d DG U P A 1
H01J H 0.652461 0.067105 0.198764 0.052 Uiso 0.914(5) 1 calc R U P A 1
C012 C 0.8775(3) 0.5911(3) 0.07684(17) 0.0395(7) Uani 1 1 d . . . . .
C013 C 0.3402(3) 0.1090(3) 0.12227(18) 0.0386(7) Uani 1 1 d . . . . .
H013 H 0.415163 0.153056 0.106665 0.046 Uiso 1 1 calc R U . . .
C014 C 0.8649(3) 0.4977(3) 0.35038(18) 0.0388(7) Uani 1 1 d . . . . .
C015 C 0.4241(3) 0.2737(3) 0.36116(19) 0.0394(7) Uani 1 1 d . . . . .
H015 H 0.356650 0.262111 0.316527 0.047 Uiso 1 1 calc R U . . .
C016 C 0.1874(3) 0.3524(3) 0.18435(18) 0.0367(7) Uani 1 1 d . . . . .
C017 C 0.2151(3) 0.4002(3) 0.26017(19) 0.0411(7) Uani 1 1 d . . . . .
C018 C 0.1087(3) -0.0135(3) 0.0910(2) 0.0449(8) Uani 1 1 d . . . . .
H018 H 0.025175 -0.053987 0.053919 0.054 Uiso 1 1 calc R U . . .
C019 C 0.3195(3) 0.5474(3) 0.11614(18) 0.0401(7) Uani 1 1 d . . . . .
C01A C 0.1204(3) -0.0184(3) 0.16730(19) 0.0396(7) Uani 1 1 d . . . . .
H01A H 0.044713 -0.061500 0.182446 0.048 Uiso 1 1 calc R U . . .
C01B C 0.2645(3) 0.6219(3) 0.1331(2) 0.0431(8) Uani 1 1 d . . . . .
C01C C 0.2177(3) 0.0499(3) 0.06815(19) 0.0462(8) Uani 1 1 d . . . . .
H01C H 0.209025 0.053136 0.015521 0.055 Uiso 1 1 calc R U . . .
C01D C 0.0171(3) 0.2474(3) 0.27108(19) 0.0436(8) Uani 1 1 d . . . . .
C01E C 0.1351(3) 0.3527(3) 0.30359(19) 0.0449(8) Uani 1 1 d . . . . .
C01F C 0.6148(3) 0.2524(3) 0.4223(2) 0.0466(8) Uani 1 1 d . . . . .
H01F H 0.677792 0.225813 0.419372 0.056 Uiso 1 1 calc R U . . .
C01G C 0.8033(3) 0.6449(3) 0.4339(2) 0.0478(8) Uani 1 1 d . . . . .
C01H C 0.9529(3) 0.5711(3) 0.41947(19) 0.0448(8) Uani 1 1 d . . . . .
C01I C 0.4331(3) 0.3329(3) 0.4316(2) 0.0481(8) Uani 1 1 d . . . . .
H01I H 0.371241 0.360692 0.435072 0.058 Uiso 1 1 calc R U . . .
C01K C 0.5319(4) 0.3510(3) 0.4959(2) 0.0524(9) Uani 1 1 d . . . . .
H01K H 0.537795 0.391029 0.543931 0.063 Uiso 1 1 calc R U . . .
C01L C 0.4060(3) 0.5985(3) 0.07516(19) 0.0451(8) Uani 1 1 d . . . . .
C01M C 0.2902(3) 0.7357(3) 0.1107(2) 0.0493(8) Uani 1 1 d . . . . .
C01N C 0.9207(4) 0.6466(4) 0.46135(19) 0.0530(10) Uani 1 1 d . . . . .
C01O C 0.6223(3) 0.3114(4) 0.4912(2) 0.0544(9) Uani 1 1 d . . . . .
H01O H 0.690489 0.324970 0.535896 0.065 Uiso 1 1 calc R U . . .
C01P C 0.3753(4) 0.7799(3) 0.0696(2) 0.0544(9) Uani 1 1 d . . . . .
B1 B 0.6544(3) 0.4070(3) 0.2354(2) 0.0325(7) Uani 1 1 d . . . . .
C01R C 0.4345(4) 0.7110(4) 0.0515(2) 0.0551(9) Uani 1 1 d . . . . .
B2 B 0.2867(3) 0.4075(3) 0.1337(2) 0.0375(8) Uani 1 1 d . . . . .
C01Y C 0.1156(5) 0.8207(4) 0.3443(2) 0.0687(17) Uani 0.759(8) 1 d DG U P B 1
C01X C 0.0039(4) 0.8344(4) 0.3182(2) 0.077(2) Uani 0.759(8) 1 d DG U P B 1
H01X H -0.062570 0.780936 0.272896 0.092 Uiso 0.759(8) 1 calc R U P B 1
C021 C -0.0106(5) 0.9262(5) 0.3583(3) 0.104(3) Uani 0.759(8) 1 d DG U P B 1
H021 H -0.086974 0.935591 0.340436 0.125 Uiso 0.759(8) 1 calc R U P B 1
C022 C 0.0866(6) 1.0044(4) 0.4245(3) 0.106(3) Uani 0.759(8) 1 d DG U P B 1
H022 H 0.076735 1.067216 0.451951 0.128 Uiso 0.759(8) 1 calc R U P B 1
C020 C 0.1984(5) 0.9907(6) 0.4507(3) 0.106(3) Uani 0.759(8) 1 d DG U P B 1
H020 H 0.264850 1.044186 0.495927 0.127 Uiso 0.759(8) 1 calc R U P B 1
C01Z C 0.2129(4) 0.8989(5) 0.4105(3) 0.091(2) Uani 0.759(8) 1 d DG U P B 1
H01Z H 0.289256 0.889531 0.428388 0.109 Uiso 0.759(8) 1 calc R U P B 1
C023 C 0.1299(9) 0.7274(7) 0.2981(5) 0.099(3) Uani 0.759(8) 1 d D U P B 1
H02A H 0.043753 0.662421 0.266642 0.149 Uiso 0.759(8) 1 calc R U P B 1
H02B H 0.173862 0.688971 0.331877 0.149 Uiso 0.759(8) 1 calc R U P B 1
H02C H 0.181486 0.768354 0.264647 0.149 Uiso 0.759(8) 1 calc R U P B 1
C0 C 0.234(2) 1.018(2) 0.5145(9) 0.099(5) Uani 0.241(8) 1 d D U P B 2
H0A H 0.173302 0.971747 0.542131 0.149 Uiso 0.241(8) 1 calc R U P B 2
H0B H 0.246811 1.104761 0.519040 0.149 Uiso 0.241(8) 1 calc R U P B 2
H0C H 0.317480 1.018696 0.536624 0.149 Uiso 0.241(8) 1 calc R U P B 2
C1 C 0.1804(15) 0.9578(15) 0.4336(7) 0.094(4) Uani 0.241(8) 1 d DG U P B 2
C3 C 0.2478(12) 0.8939(17) 0.4194(8) 0.094(4) Uani 0.241(8) 1 d DG U P B 2
H3 H 0.330720 0.914673 0.453748 0.113 Uiso 0.241(8) 1 calc R U P B 2
C5 C 0.1938(14) 0.7996(15) 0.3549(8) 0.093(4) Uani 0.241(8) 1 d DG U P B 2
H5 H 0.239808 0.755913 0.345264 0.112 Uiso 0.241(8) 1 calc R U P B 2
C6 C 0.0724(15) 0.7691(14) 0.3047(7) 0.093(4) Uani 0.241(8) 1 d DG U P B 2
H6 H 0.035468 0.704684 0.260633 0.112 Uiso 0.241(8) 1 calc R U P B 2
C4 C 0.0050(12) 0.8330(17) 0.3188(8) 0.093(4) Uani 0.241(8) 1 d DG U P B 2
H4 H -0.077961 0.812217 0.284484 0.112 Uiso 0.241(8) 1 calc R U P B 2
C2 C 0.0590(14) 0.9273(16) 0.3833(8) 0.094(4) Uani 0.241(8) 1 d DG U P B 2
H2A H 0.012948 0.970978 0.392968 0.112 Uiso 0.241(8) 1 calc R U P B 2
H2 H 0.215(2) 0.321(2) 0.0828(14) 0.015(6) Uiso 1 1 d . . . . .
C9 C 0.7285(16) -0.0122(19) 0.3335(15) 0.042(6) Uani 0.086(5) 1 d DG U P A 2
H9 H 0.817904 0.008339 0.351360 0.050 Uiso 0.086(5) 1 calc R U P A 2
C8 C 0.6926(18) 0.0807(14) 0.3160(16) 0.039(6) Uani 0.086(5) 1 d DG U P A 2
H8 H 0.757418 0.164728 0.321815 0.047 Uiso 0.086(5) 1 calc R U P A 2
C7 C 0.562(2) 0.0507(17) 0.2898(17) 0.032(6) Uani 0.086(5) 1 d DG U P A 2
C11 C 0.4669(16) -0.0722(19) 0.2813(16) 0.030(6) Uani 0.086(5) 1 d DG U P A 2
H11 H 0.377513 -0.092770 0.263435 0.036 Uiso 0.086(5) 1 calc R U P A 2
C10 C 0.5028(19) -0.1651(15) 0.2988(17) 0.032(6) Uani 0.086(5) 1 d DG U P A 2
H10 H 0.437996 -0.249161 0.292979 0.039 Uiso 0.086(5) 1 calc R U P A 2
C01V C 0.634(2) -0.1351(16) 0.3249(17) 0.039(6) Uani 0.086(5) 1 d DG U P A 2
H01V H 0.658190 -0.198608 0.336942 0.047 Uiso 0.086(5) 1 calc R U P A 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'
N N 0.0311 0.0180 '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'
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
N1 P1 C24 111.22(13) . . ?
N1 P1 C00U 111.08(14) . . ?
N1 P1 C011 107.49(12) . . ?
N1 P1 C7 107.8(8) . . ?
C24 P1 C00U 109.30(13) . . ?
C24 P1 C011 106.86(13) . . ?
C00U P1 C011 110.82(13) . . ?
C7 P1 C24 114.5(8) . . ?
C7 P1 C00U 102.7(10) . . ?
P1 N1 H1 116.1 . . ?
B1 N1 P1 127.7(2) . . ?
B1 N1 H1 116.1 . . ?
C00Y N2 B2 173.7(3) . . ?
C00R C00O B1 119.4(3) . . ?
C00T C00O C00R 113.9(2) . . ?
C00T C00O B1 126.5(3) . . ?
C00V C24 P1 121.2(2) . . ?
C013 C24 P1 118.8(2) . . ?
C013 C24 C00V 119.6(3) . . ?
C010 C00Q C014 114.5(3) . . ?
C010 C00Q B1 127.5(3) . . ?
C014 C00Q B1 118.0(3) . . ?
F002 C00R C00O 119.4(2) . . ?
F002 C00R C00Z 116.5(3) . . ?
C00Z C00R C00O 124.1(3) . . ?
F005 C00S C00W 116.8(3) . . ?
F005 C00S C016 121.0(3) . . ?
C00W C00S C016 122.2(3) . . ?
F003 C00T C00O 121.0(2) . . ?
F003 C00T C00X 114.9(3) . . ?
C00O C00T C00X 124.1(3) . . ?
C015 C00U P1 121.3(2) . . ?
C015 C00U C01F 119.4(3) . . ?
C01F C00U P1 119.0(2) . . ?
C24 C00V H00V 120.2 . . ?
C01A C00V C24 119.5(3) . . ?
C01A C00V H00V 120.2 . . ?
F00D C00W C00S 120.3(3) . . ?
F00D C00W C01D 120.0(3) . . ?
C01D C00W C00S 119.7(3) . . ?
F008 C00X C00T 120.7(3) . . ?
F008 C00X C012 120.2(3) . . ?
C012 C00X C00T 119.1(3) . . ?
N2 C00Y B1 173.3(3) . . ?
F006 C00Z C00R 119.9(3) . . ?
F006 C00Z C012 120.9(3) . . ?
C012 C00Z C00R 119.2(3) . . ?
F007 C010 C00Q 120.5(3) . . ?
F007 C010 C01G 115.9(3) . . ?
C01G C010 C00Q 123.7(3) . . ?
C01T C011 P1 119.07(14) . . ?
C01T C011 C01J 120.0 . . ?
C01J C011 P1 120.73(14) . . ?
C011 C01T H01T 120.0 . . ?
C01W C01T C011 120.0 . . ?
C01W C01T H01T 120.0 . . ?
C01T C01W H01W 120.0 . . ?
C01T C01W C01U 120.0 . . ?
C01U C01W H01W 120.0 . . ?
C01W C01U H01U 120.0 . . ?
C01S C01U C01W 120.0 . . ?
C01S C01U H01U 120.0 . . ?
C01U C01S H01S 120.0 . . ?
C01U C01S C01J 120.0 . . ?
C01J C01S H01S 120.0 . . ?
C011 C01J H01J 120.0 . . ?
C01S C01J C011 120.0 . . ?
C01S C01J H01J 120.0 . . ?
F009 C012 C00X 119.7(3) . . ?
F009 C012 C00Z 120.8(3) . . ?
C00Z C012 C00X 119.5(3) . . ?
C24 C013 H013 120.0 . . ?
C01C C013 C24 120.0(3) . . ?
C01C C013 H013 120.0 . . ?
F004 C014 C00Q 119.5(3) . . ?
F004 C014 C01H 116.5(3) . . ?
C01H C014 C00Q 123.9(3) . . ?
C00U C015 H015 120.0 . . ?
C00U C015 C01I 120.0(3) . . ?
C01I C015 H015 120.0 . . ?
C00S C016 B2 121.1(3) . . ?
C017 C016 C00S 114.5(3) . . ?
C017 C016 B2 124.4(3) . . ?
F00A C017 C016 118.6(3) . . ?
C01E C017 F00A 116.5(3) . . ?
C01E C017 C016 124.9(3) . . ?
C01A C018 H018 119.8 . . ?
C01A C018 C01C 120.5(3) . . ?
C01C C018 H018 119.8 . . ?
C01B C019 B2 127.8(3) . . ?
C01L C019 C01B 113.7(3) . . ?
C01L C019 B2 118.4(3) . . ?
C00V C01A H01A 119.8 . . ?
C018 C01A C00V 120.5(3) . . ?
C018 C01A H01A 119.8 . . ?
F00B C01B C019 120.4(3) . . ?
F00B C01B C01M 115.4(3) . . ?
C01M C01B C019 124.2(3) . . ?
C013 C01C H01C 120.0 . . ?
C018 C01C C013 119.9(3) . . ?
C018 C01C H01C 120.0 . . ?
F00G C01D C00W 119.7(3) . . ?
F00G C01D C01E 120.6(3) . . ?
C00W C01D C01E 119.7(3) . . ?
F00F C01E C01D 119.7(3) . . ?
C017 C01E F00F 121.4(3) . . ?
C017 C01E C01D 119.0(3) . . ?
C00U C01F H01F 120.2 . . ?
C01O C01F C00U 119.7(3) . . ?
C01O C01F H01F 120.2 . . ?
F00H C01G C010 120.6(3) . . ?
F00H C01G C01N 119.7(3) . . ?
C01N C01G C010 119.7(3) . . ?
F00C C01H C014 120.9(3) . . ?
F00C C01H C01N 120.6(3) . . ?
C014 C01H C01N 118.5(3) . . ?
C015 C01I H01I 120.1 . . ?
C01K C01I C015 119.9(3) . . ?
C01K C01I H01I 120.1 . . ?
C01I C01K H01K 119.8 . . ?
C01I C01K C01O 120.4(3) . . ?
C01O C01K H01K 119.8 . . ?
F00E C01L C019 119.0(3) . . ?
F00E C01L C01R 116.8(3) . . ?
C01R C01L C019 124.2(4) . . ?
F00I C01M C01B 120.6(3) . . ?
F00I C01M C01P 120.3(3) . . ?
C01P C01M C01B 119.1(4) . . ?
F00J C01N C01G 121.4(4) . . ?
F00J C01N C01H 118.9(4) . . ?
C01G C01N C01H 119.7(3) . . ?
C01F C01O C01K 120.7(3) . . ?
C01F C01O H01O 119.7 . . ?
C01K C01O H01O 119.7 . . ?
F00N C01P C01M 120.2(4) . . ?
F00N C01P C01R 120.2(4) . . ?
C01M C01P C01R 119.6(3) . . ?
N1 B1 C00O 112.1(2) . . ?
N1 B1 C00Q 112.5(2) . . ?
N1 B1 C00Y 106.9(2) . . ?
C00Q B1 C00O 107.9(2) . . ?
C00Q B1 C00Y 112.1(3) . . ?
C00Y B1 C00O 105.1(2) . . ?
F00K C01R C01L 120.9(4) . . ?
F00K C01R C01P 119.8(3) . . ?
C01L C01R C01P 119.3(3) . . ?
N2 B2 C016 106.9(2) . . ?
N2 B2 C019 107.0(2) . . ?
N2 B2 H2 118.2(13) . . ?
C016 B2 H2 89.8(12) . . ?
C019 B2 C016 116.8(3) . . ?
C019 B2 H2 117.3(13) . . ?
C01X C01Y C01Z 120.0 . . ?
C01X C01Y C023 118.1(5) . . ?
C01Z C01Y C023 121.8(5) . . ?
C01Y C01X H01X 120.0 . . ?
C021 C01X C01Y 120.0 . . ?
C021 C01X H01X 120.0 . . ?
C01X C021 H021 120.0 . . ?
C01X C021 C022 120.0 . . ?
C022 C021 H021 120.0 . . ?
C021 C022 H022 120.0 . . ?
C020 C022 C021 120.0 . . ?
C020 C022 H022 120.0 . . ?
C022 C020 H020 120.0 . . ?
C01Z C020 C022 120.0 . . ?
C01Z C020 H020 120.0 . . ?
C01Y C01Z H01Z 120.0 . . ?
C020 C01Z C01Y 120.0 . . ?
C020 C01Z H01Z 120.0 . . ?
C01Y C023 H02A 109.5 . . ?
C01Y C023 H02B 109.5 . . ?
C01Y C023 H02C 109.5 . . ?
H02A C023 H02B 109.5 . . ?
H02A C023 H02C 109.5 . . ?
H02B C023 H02C 109.5 . . ?
H0A C0 H0B 109.5 . . ?
H0A C0 H0C 109.5 . . ?
H0B C0 H0C 109.5 . . ?
C1 C0 H0A 109.5 . . ?
C1 C0 H0B 109.5 . . ?
C1 C0 H0C 109.5 . . ?
C3 C1 C0 108.6(13) . . ?
C3 C1 C2 120.0 . . ?
C2 C1 C0 128.0(13) . . ?
C1 C3 H3 120.0 . . ?
C1 C3 C5 120.0 . . ?
C5 C3 H3 120.0 . . ?
C3 C5 H5 120.0 . . ?
C3 C5 C6 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 H6 120.0 . . ?
C4 C6 C5 120.0 . . ?
C4 C6 H6 120.0 . . ?
C6 C4 H4 120.0 . . ?
C2 C4 C6 120.0 . . ?
C2 C4 H4 120.0 . . ?
C1 C2 H2A 120.0 . . ?
C4 C2 C1 120.0 . . ?
C4 C2 H2A 120.0 . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C01V 120.0 . . ?
C01V C9 H9 120.0 . . ?
C9 C8 H8 120.0 . . ?
C9 C8 C7 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C7 P1 121.5(12) . . ?
C8 C7 C11 120.0 . . ?
C11 C7 P1 118.5(12) . . ?
C7 C11 H11 120.0 . . ?
C7 C11 C10 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C10 H10 120.0 . . ?
C01V C10 C11 120.0 . . ?
C01V C10 H10 120.0 . . ?
C9 C01V H01V 120.0 . . ?
C10 C01V C9 120.0 . . ?
C10 C01V H01V 120.0 . . ?
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 N1 1.622(2) . ?
P1 C24 1.784(3) . ?
P1 C00U 1.796(3) . ?
P1 C011 1.8034(19) . ?
P1 C7 1.758(12) . ?
F002 C00R 1.360(4) . ?
F003 C00T 1.357(4) . ?
F004 C014 1.351(4) . ?
F005 C00S 1.334(4) . ?
F006 C00Z 1.339(4) . ?
F007 C010 1.360(4) . ?
F008 C00X 1.338(4) . ?
F009 C012 1.337(3) . ?
F00A C017 1.370(3) . ?
F00B C01B 1.355(4) . ?
F00C C01H 1.339(4) . ?
F00D C00W 1.351(3) . ?
F00E C01L 1.350(4) . ?
F00F C01E 1.359(4) . ?
F00G C01D 1.342(4) . ?
F00H C01G 1.351(4) . ?
F00I C01M 1.342(4) . ?
F00J C01N 1.345(4) . ?
F00K C01R 1.352(4) . ?
N1 H1 0.8800 . ?
N1 B1 1.542(4) . ?
N2 C00Y 1.146(4) . ?
N2 B2 1.581(4) . ?
F00N C01P 1.347(4) . ?
C00O C00R 1.388(4) . ?
C00O C00T 1.382(4) . ?
C00O B1 1.644(4) . ?
C24 C00V 1.404(4) . ?
C24 C013 1.393(4) . ?
C00Q C010 1.385(5) . ?
C00Q C014 1.388(4) . ?
C00Q B1 1.629(5) . ?
C00R C00Z 1.387(4) . ?
C00S C00W 1.387(4) . ?
C00S C016 1.403(4) . ?
C00T C00X 1.386(4) . ?
C00U C015 1.390(4) . ?
C00U C01F 1.403(4) . ?
C00V H00V 0.9500 . ?
C00V C01A 1.385(4) . ?
C00W C01D 1.367(5) . ?
C00X C012 1.382(5) . ?
C00Y B1 1.634(4) . ?
C00Z C012 1.367(5) . ?
C010 C01G 1.374(5) . ?
C011 C01T 1.3900 . ?
C011 C01J 1.3900 . ?
C01T H01T 0.9500 . ?
C01T C01W 1.3900 . ?
C01W H01W 0.9500 . ?
C01W C01U 1.3900 . ?
C01U H01U 0.9500 . ?
C01U C01S 1.3900 . ?
C01S H01S 0.9500 . ?
C01S C01J 1.3900 . ?
C01J H01J 0.9500 . ?
C013 H013 0.9500 . ?
C013 C01C 1.390(5) . ?
C014 C01H 1.377(5) . ?
C015 H015 0.9500 . ?
C015 C01I 1.394(5) . ?
C016 C017 1.374(5) . ?
C016 B2 1.630(4) . ?
C017 C01E 1.356(5) . ?
C018 H018 0.9500 . ?
C018 C01A 1.379(5) . ?
C018 C01C 1.382(5) . ?
C019 C01B 1.386(5) . ?
C019 C01L 1.381(5) . ?
C019 B2 1.626(5) . ?
C01A H01A 0.9500 . ?
C01B C01M 1.380(5) . ?
C01C H01C 0.9500 . ?
C01D C01E 1.378(5) . ?
C01F H01F 0.9500 . ?
C01F C01O 1.377(5) . ?
C01G C01N 1.362(6) . ?
C01H C01N 1.392(6) . ?
C01I H01I 0.9500 . ?
C01I C01K 1.377(5) . ?
C01K H01K 0.9500 . ?
C01K C01O 1.379(6) . ?
C01L C01R 1.371(5) . ?
C01M C01P 1.360(6) . ?
C01O H01O 0.9500 . ?
C01P C01R 1.378(6) . ?
B2 H2 1.19(3) . ?
C01Y C01X 1.3900 . ?
C01Y C01Z 1.3900 . ?
C01Y C023 1.462(9) . ?
C01X H01X 0.9500 . ?
C01X C021 1.3900 . ?
C021 H021 0.9500 . ?
C021 C022 1.3900 . ?
C022 H022 0.9500 . ?
C022 C020 1.3900 . ?
C020 H020 0.9500 . ?
C020 C01Z 1.3900 . ?
C01Z H01Z 0.9500 . ?
C023 H02A 0.9800 . ?
C023 H02B 0.9800 . ?
C023 H02C 0.9800 . ?
C0 H0A 0.9800 . ?
C0 H0B 0.9800 . ?
C0 H0C 0.9800 . ?
C0 C1 1.464(16) . ?
C1 C3 1.3900 . ?
C1 C2 1.3900 . ?
C3 H3 0.9500 . ?
C3 C5 1.3900 . ?
C5 H5 0.9500 . ?
C5 C6 1.3900 . ?
C6 H6 0.9500 . ?
C6 C4 1.3900 . ?
C4 H4 0.9500 . ?
C4 C2 1.3900 . ?
C2 H2A 0.9500 . ?
C9 H9 0.9500 . ?
C9 C8 1.3900 . ?
C9 C01V 1.3900 . ?
C8 H8 0.9500 . ?
C8 C7 1.3900 . ?
C7 C11 1.3900 . ?
C11 H11 0.9500 . ?
C11 C10 1.3900 . ?
C10 H10 0.9500 . ?
C10 C01V 1.3900 . ?
C01V H01V 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
P1 N1 B1 C00O -160.8(2) . . . . ?
P1 N1 B1 C00Q 77.4(3) . . . . ?
P1 N1 B1 C00Y -46.1(4) . . . . ?
P1 C24 C00V C01A -173.3(2) . . . . ?
P1 C24 C013 C01C 172.9(3) . . . . ?
P1 C00U C015 C01I -175.7(2) . . . . ?
P1 C00U C01F C01O 175.6(3) . . . . ?
P1 C011 C01T C01W 174.9(2) . . . . ?
P1 C011 C01J C01S -174.8(2) . . . . ?
P1 C7 C11 C10 179(2) . . . . ?
F002 C00R C00Z F006 -2.0(4) . . . . ?
F002 C00R C00Z C012 176.5(2) . . . . ?
F003 C00T C00X F008 0.0(4) . . . . ?
F003 C00T C00X C012 180.0(3) . . . . ?
F004 C014 C01H F00C -0.3(4) . . . . ?
F004 C014 C01H C01N 179.3(3) . . . . ?
F005 C00S C00W F00D 1.9(5) . . . . ?
F005 C00S C00W C01D -178.6(3) . . . . ?
F005 C00S C016 C017 177.9(3) . . . . ?
F005 C00S C016 B2 -3.9(4) . . . . ?
F006 C00Z C012 F009 0.4(4) . . . . ?
F006 C00Z C012 C00X -179.4(3) . . . . ?
F007 C010 C01G F00H -1.0(4) . . . . ?
F007 C010 C01G C01N -179.8(3) . . . . ?
F008 C00X C012 F009 -0.8(4) . . . . ?
F008 C00X C012 C00Z 179.0(3) . . . . ?
F00A C017 C01E F00F -0.6(5) . . . . ?
F00A C017 C01E C01D -179.9(3) . . . . ?
F00B C01B C01M F00I 0.8(5) . . . . ?
F00B C01B C01M C01P -179.5(3) . . . . ?
F00C C01H C01N F00J 1.0(5) . . . . ?
F00C C01H C01N C01G -179.4(3) . . . . ?
F00D C00W C01D F00G -0.9(5) . . . . ?
F00D C00W C01D C01E -179.5(3) . . . . ?
F00E C01L C01R F00K -1.6(5) . . . . ?
F00E C01L C01R C01P 178.4(3) . . . . ?
F00G C01D C01E F00F 0.5(5) . . . . ?
F00G C01D C01E C017 179.8(3) . . . . ?
F00H C01G C01N F00J -0.1(5) . . . . ?
F00H C01G C01N C01H -179.6(3) . . . . ?
F00I C01M C01P F00N 0.8(5) . . . . ?
F00I C01M C01P C01R 179.3(3) . . . . ?
N1 P1 C24 C00V -163.6(2) . . . . ?
N1 P1 C24 C013 23.3(3) . . . . ?
N1 P1 C00U C015 98.9(3) . . . . ?
N1 P1 C00U C01F -75.1(3) . . . . ?
N1 P1 C011 C01T 160.75(17) . . . . ?
N1 P1 C011 C01J -24.4(2) . . . . ?
N1 P1 C7 C8 31.4(17) . . . . ?
N1 P1 C7 C11 -147.7(13) . . . . ?
F00N C01P C01R F00K -1.2(6) . . . . ?
F00N C01P C01R C01L 178.7(3) . . . . ?
C00O C00R C00Z F006 179.7(3) . . . . ?
C00O C00R C00Z C012 -1.9(4) . . . . ?
C00O C00T C00X F008 179.3(3) . . . . ?
C00O C00T C00X C012 -0.8(4) . . . . ?
C24 P1 N1 B1 80.7(3) . . . . ?
C24 P1 C00U C015 -24.2(3) . . . . ?
C24 P1 C00U C01F 161.8(2) . . . . ?
C24 P1 C011 C01T -79.78(19) . . . . ?
C24 P1 C011 C01J 95.06(19) . . . . ?
C24 P1 C7 C8 155.7(12) . . . . ?
C24 P1 C7 C11 -23.4(18) . . . . ?
C24 C00V C01A C018 0.7(5) . . . . ?
C24 C013 C01C C018 0.4(5) . . . . ?
C00Q C010 C01G F00H 178.6(3) . . . . ?
C00Q C010 C01G C01N -0.3(5) . . . . ?
C00Q C014 C01H F00C -179.8(3) . . . . ?
C00Q C014 C01H C01N -0.3(5) . . . . ?
C00R C00O C00T F003 -179.7(2) . . . . ?
C00R C00O C00T C00X 1.1(4) . . . . ?
C00R C00O B1 N1 167.4(2) . . . . ?
C00R C00O B1 C00Q -68.2(3) . . . . ?
C00R C00O B1 C00Y 51.6(3) . . . . ?
C00R C00Z C012 F009 -178.0(3) . . . . ?
C00R C00Z C012 C00X 2.2(4) . . . . ?
C00S C00W C01D F00G 179.6(3) . . . . ?
C00S C00W C01D C01E 1.1(5) . . . . ?
C00S C016 C017 F00A -178.7(3) . . . . ?
C00S C016 C017 C01E 0.5(5) . . . . ?
C00S C016 B2 N2 -125.3(3) . . . . ?
C00S C016 B2 C019 115.0(3) . . . . ?
C00T C00O C00R F002 -178.1(2) . . . . ?
C00T C00O C00R C00Z 0.2(4) . . . . ?
C00T C00O B1 N1 -17.8(4) . . . . ?
C00T C00O B1 C00Q 106.6(3) . . . . ?
C00T C00O B1 C00Y -133.6(3) . . . . ?
C00T C00X C012 F009 179.3(3) . . . . ?
C00T C00X C012 C00Z -0.9(4) . . . . ?
C00U P1 N1 B1 -41.2(3) . . . . ?
C00U P1 C24 C00V -40.6(3) . . . . ?
C00U P1 C24 C013 146.3(2) . . . . ?
C00U P1 C011 C01T 39.20(19) . . . . ?
C00U P1 C011 C01J -145.95(17) . . . . ?
C00U P1 C7 C8 -86.0(15) . . . . ?
C00U P1 C7 C11 94.9(15) . . . . ?
C00U C015 C01I C01K 0.8(5) . . . . ?
C00U C01F C01O C01K -0.4(5) . . . . ?
C00V C24 C013 C01C -0.3(5) . . . . ?
C00W C00S C016 C017 -1.1(5) . . . . ?
C00W C00S C016 B2 177.1(3) . . . . ?
C00W C01D C01E F00F 179.1(3) . . . . ?
C00W C01D C01E C017 -1.7(5) . . . . ?
C010 C00Q C014 F004 179.8(2) . . . . ?
C010 C00Q C014 C01H -0.7(4) . . . . ?
C010 C00Q B1 N1 -122.5(3) . . . . ?
C010 C00Q B1 C00O 113.3(3) . . . . ?
C010 C00Q B1 C00Y -2.0(4) . . . . ?
C010 C01G C01N F00J 178.8(3) . . . . ?
C010 C01G C01N C01H -0.7(5) . . . . ?
C011 P1 N1 B1 -162.6(3) . . . . ?
C011 P1 C24 C00V 79.4(3) . . . . ?
C011 P1 C24 C013 -93.7(3) . . . . ?
C011 P1 C00U C015 -141.7(2) . . . . ?
C011 P1 C00U C01F 44.3(3) . . . . ?
C011 C01T C01W C01U 0.0 . . . . ?
C01T C011 C01J C01S 0.0 . . . . ?
C01T C01W C01U C01S 0.0 . . . . ?
C01W C01U C01S C01J 0.0 . . . . ?
C01U C01S C01J C011 0.0 . . . . ?
C01J C011 C01T C01W 0.0 . . . . ?
C013 C24 C00V C01A -0.2(5) . . . . ?
C014 C00Q C010 F007 -179.5(2) . . . . ?
C014 C00Q C010 C01G 0.9(4) . . . . ?
C014 C00Q B1 N1 60.0(3) . . . . ?
C014 C00Q B1 C00O -64.2(3) . . . . ?
C014 C00Q B1 C00Y -179.5(2) . . . . ?
C014 C01H C01N F00J -178.6(3) . . . . ?
C014 C01H C01N C01G 1.0(5) . . . . ?
C015 C00U C01F C01O 1.4(5) . . . . ?
C015 C01I C01K C01O 0.3(5) . . . . ?
C016 C00S C00W F00D -179.1(3) . . . . ?
C016 C00S C00W C01D 0.4(5) . . . . ?
C016 C017 C01E F00F -179.8(3) . . . . ?
C016 C017 C01E C01D 0.9(5) . . . . ?
C017 C016 B2 N2 52.8(4) . . . . ?
C017 C016 B2 C019 -67.0(4) . . . . ?
C019 C01B C01M F00I 180.0(3) . . . . ?
C019 C01B C01M C01P -0.4(5) . . . . ?
C019 C01L C01R F00K -179.4(3) . . . . ?
C019 C01L C01R C01P 0.6(6) . . . . ?
C01A C018 C01C C013 0.2(5) . . . . ?
C01B C019 C01L F00E -179.0(3) . . . . ?
C01B C019 C01L C01R -1.2(5) . . . . ?
C01B C019 B2 N2 -126.0(3) . . . . ?
C01B C019 B2 C016 -6.3(5) . . . . ?
C01B C01M C01P F00N -178.9(3) . . . . ?
C01B C01M C01P C01R -0.3(5) . . . . ?
C01C C018 C01A C00V -0.7(5) . . . . ?
C01F C00U C015 C01I -1.7(5) . . . . ?
C01I C01K C01O C01F -0.5(6) . . . . ?
C01L C019 C01B F00B -179.8(3) . . . . ?
C01L C019 C01B C01M 1.1(5) . . . . ?
C01L C019 B2 N2 58.6(4) . . . . ?
C01L C019 B2 C016 178.3(3) . . . . ?
C01M C01P C01R F00K -179.8(3) . . . . ?
C01M C01P C01R C01L 0.2(6) . . . . ?
B1 C00O C00R F002 -2.6(4) . . . . ?
B1 C00O C00R C00Z 175.6(3) . . . . ?
B1 C00O C00T F003 5.3(4) . . . . ?
B1 C00O C00T C00X -173.9(3) . . . . ?
B1 C00Q C010 F007 2.9(4) . . . . ?
B1 C00Q C010 C01G -176.7(3) . . . . ?
B1 C00Q C014 F004 -2.3(4) . . . . ?
B1 C00Q C014 C01H 177.2(3) . . . . ?
B2 C016 C017 F00A 3.1(5) . . . . ?
B2 C016 C017 C01E -177.7(3) . . . . ?
B2 C019 C01B F00B 4.6(5) . . . . ?
B2 C019 C01B C01M -174.5(3) . . . . ?
B2 C019 C01L F00E -2.9(4) . . . . ?
B2 C019 C01L C01R 174.8(3) . . . . ?
C01Y C01X C021 C022 0.0 . . . . ?
C01X C01Y C01Z C020 0.0 . . . . ?
C01X C021 C022 C020 0.0 . . . . ?
C021 C022 C020 C01Z 0.0 . . . . ?
C022 C020 C01Z C01Y 0.0 . . . . ?
C01Z C01Y C01X C021 0.0 . . . . ?
C023 C01Y C01X C021 -176.7(4) . . . . ?
C023 C01Y C01Z C020 176.6(5) . . . . ?
C0 C1 C3 C5 160.8(16) . . . . ?
C0 C1 C2 C4 -156.7(19) . . . . ?
C1 C3 C5 C6 0.0 . . . . ?
C3 C1 C2 C4 0.0 . . . . ?
C3 C5 C6 C4 0.0 . . . . ?
C5 C6 C4 C2 0.0 . . . . ?
C6 C4 C2 C1 0.0 . . . . ?
C2 C1 C3 C5 0.0 . . . . ?
C9 C8 C7 P1 -179(2) . . . . ?
C9 C8 C7 C11 0.0 . . . . ?
C8 C9 C01V C10 0.0 . . . . ?
C8 C7 C11 C10 0.0 . . . . ?
C7 P1 N1 B1 -153.0(10) . . . . ?
C7 P1 C24 C00V 73.9(11) . . . . ?
C7 P1 C24 C013 -99.2(11) . . . . ?
C7 P1 C00U C015 -146.0(8) . . . . ?
C7 P1 C00U C01F 39.9(8) . . . . ?
C7 C11 C10 C01V 0.0 . . . . ?
C11 C10 C01V C9 0.0 . . . . ?
C01V C9 C8 C7 0.0 . . . . ?
