#------------------------------------------------------------------------------
#$Date: 2021-04-05 17:26:34 +0300 (Mon, 05 Apr 2021) $
#$Revision: 263702 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/00/1560018.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_1560018
loop_
_publ_author_name
'Litle, Elishua D.'
'Wilkins, Lewis C.'
'Gabbaï, François P.'
_publ_section_title
;
 Ligand-enforced intimacy between a gold cation and a carbenium ion:
 impact on stability and reactivity
;
_journal_issue                   11
_journal_name_full               'Chemical Science'
_journal_page_first              3929
_journal_page_last               3936
_journal_paper_doi               10.1039/D0SC05777K
_journal_volume                  12
_journal_year                    2021
_chemical_formula_moiety         'C35 H35 N2 O P'
_chemical_formula_sum            'C35 H35 N2 O P'
_chemical_formula_weight         530.62
_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     direct
_audit_creation_date             2020-04-03
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-10-16 deposited with the CCDC.	2021-01-08 downloaded from the CCDC.
;
_cell_angle_alpha                104.343(2)
_cell_angle_beta                 91.133(2)
_cell_angle_gamma                112.507(2)
_cell_formula_units_Z            2
_cell_length_a                   8.9009(6)
_cell_length_b                   10.4501(7)
_cell_length_c                   17.0815(11)
_cell_measurement_reflns_used    9887
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      72.21
_cell_measurement_theta_min      2.69
_cell_volume                     1410.37(16)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      110.03
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_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  0.0236
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16775
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.234
_diffrn_reflns_theta_min         2.692
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.092
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.6844
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0655 before and 0.0412 after correction. The Ratio of minimum to maximum transmission is 0.9082. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_description       block
_exptl_crystal_F_000             564
_exptl_crystal_size_max          0.315
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.117
_refine_diff_density_max         0.324
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     360
_refine_ls_number_reflns         5050
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0339
_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)+(0.0374P)²+0.6634P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0861
_refine_ls_wR_factor_ref         0.0874
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4835
_reflns_number_total             5050
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc05777k2.cif
_cod_data_source_block           eli64_0m_a
_cod_depositor_comments
'Adding full bibliography for 1560018--1560030.cif.'
_cod_original_cell_volume        1410.36(16)
_cod_database_code               1560018
_shelxl_version_number           2013-3
_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   0.883
_shelx_estimated_absorpt_t_min   0.725
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C008(H008), C00B(H00B), C00C(H00C), C00D(H00D), C00E(H00E), C00F(H00F),
 C00G(H00G), C00J(H00J), C00K(H00K), C00M(H00M), C00O(H00O), C00P(H00P),
 C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V),
 C00X(H00X), C00Y(H00Y), C010(H010), C011(H011)
2.b Idealised Me refined as rotating group:
 C00W(H00A,H00H,H00I), C00Z(H00L,H00N,H00W), C012(H01A,H01B,H01C), C013(H01D,
 H01E,H01F)
;
_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
P001 P 0.24138(4) 0.31108(3) 0.14506(2) 0.01595(9) Uani 1 1 d . . . . .
O002 O 0.42099(11) 0.15529(9) 0.21775(5) 0.01868(19) Uani 1 1 d . . . . .
N003 N 0.91774(14) 0.80282(12) 0.23526(7) 0.0239(2) Uani 1 1 d . . . . .
C004 C 0.18754(15) 0.30750(13) 0.24910(7) 0.0161(2) Uani 1 1 d . . . . .
N005 N 0.76995(15) 0.15986(14) 0.54286(8) 0.0297(3) Uani 1 1 d . . . . .
C006 C 0.53658(14) 0.24706(13) 0.35586(7) 0.0158(2) Uani 1 1 d . . . . .
C007 C 0.56995(14) 0.41650(13) 0.27079(7) 0.0152(2) Uani 1 1 d . . . . .
C008 C 0.57452(15) 0.55110(13) 0.31271(7) 0.0174(2) Uani 1 1 d . . . . .
H008 H 0.4981 0.5559 0.3502 0.021 Uiso 1 1 calc R . . . .
C009 C 0.03745(15) 0.24788(14) 0.08799(7) 0.0181(3) Uani 1 1 d . . . . .
C00A C 0.45276(14) 0.27706(13) 0.28739(7) 0.0157(2) Uani 1 1 d . . . . .
C00B C 0.53615(15) 0.11134(13) 0.34825(8) 0.0199(3) Uani 1 1 d . . . . .
H00B H 0.4815 0.0364 0.3000 0.024 Uiso 1 1 calc R . . . .
C00C C 0.23583(15) 0.28193(13) 0.38273(8) 0.0179(3) Uani 1 1 d . . . . .
H00C H 0.3022 0.2698 0.4222 0.022 Uiso 1 1 calc R . . . .
C00D C 0.68718(15) 0.67789(13) 0.30124(8) 0.0187(3) Uani 1 1 d . . . . .
H00D H 0.6874 0.7676 0.3313 0.022 Uiso 1 1 calc R . . . .
C00E C 0.08912(16) 0.29250(14) 0.40231(8) 0.0210(3) Uani 1 1 d . . . . .
H00E H 0.0564 0.2870 0.4544 0.025 Uiso 1 1 calc R . . . .
C00F C -0.01882(16) 0.33362(14) 0.05522(8) 0.0203(3) Uani 1 1 d . . . . .
H00F H 0.0496 0.4325 0.0630 0.024 Uiso 1 1 calc R . . . .
C00G C 0.04058(15) 0.31768(13) 0.27015(8) 0.0195(3) Uani 1 1 d . . . . .
H00G H -0.0273 0.3295 0.2313 0.023 Uiso 1 1 calc R . . . .
C00H C 0.32998(15) 0.50292(13) 0.15059(7) 0.0179(3) Uani 1 1 d . . . . .
C00I C 0.80101(15) 0.67568(14) 0.24576(8) 0.0186(3) Uani 1 1 d . . . . .
C00J C -0.00897(15) 0.31102(14) 0.34607(8) 0.0213(3) Uani 1 1 d . . . . .
H00J H -0.1088 0.3191 0.3592 0.026 Uiso 1 1 calc R . . . .
C00K C 0.69360(16) 0.32511(14) 0.48965(8) 0.0207(3) Uani 1 1 d . . . . .
H00K H 0.7465 0.4000 0.5382 0.025 Uiso 1 1 calc R . . . .
C00L C 0.69369(15) 0.18777(14) 0.48159(8) 0.0206(3) Uani 1 1 d . . . . .
C00M C 0.68413(15) 0.41430(14) 0.21609(8) 0.0183(3) Uani 1 1 d . . . . .
H00M H 0.6853 0.3245 0.1872 0.022 Uiso 1 1 calc R . . . .
C00N C 0.28808(14) 0.28868(12) 0.30689(7) 0.0153(2) Uani 1 1 d . . . . .
C00O C 0.79550(15) 0.53991(14) 0.20304(8) 0.0205(3) Uani 1 1 d . . . . .
H00O H 0.8698 0.5344 0.1644 0.025 Uiso 1 1 calc R . . . .
C00P C 0.61277(16) 0.08150(14) 0.40873(9) 0.0227(3) Uani 1 1 d . . . . .
H00P H 0.6104 -0.0126 0.4007 0.027 Uiso 1 1 calc R . . . .
C00Q C 0.61782(15) 0.35329(13) 0.42815(8) 0.0190(3) Uani 1 1 d . . . . .
H00Q H 0.6213 0.4475 0.4354 0.023 Uiso 1 1 calc R . . . .
C00R C 0.27744(17) 0.60319(15) 0.19843(8) 0.0244(3) Uani 1 1 d . . . . .
H00R H 0.1900 0.5721 0.2295 0.029 Uiso 1 1 calc R . . . .
C00S C 0.45651(16) 0.55056(15) 0.10462(8) 0.0215(3) Uani 1 1 d . . . . .
H00S H 0.4936 0.4837 0.0717 0.026 Uiso 1 1 calc R . . . .
C00T C -0.06435(17) 0.10261(15) 0.07415(9) 0.0260(3) Uani 1 1 d . . . . .
H00T H -0.0273 0.0422 0.0952 0.031 Uiso 1 1 calc R . . . .
C00U C 0.35173(18) 0.74772(15) 0.20098(9) 0.0291(3) Uani 1 1 d . . . . .
H00U H 0.3158 0.8151 0.2343 0.035 Uiso 1 1 calc R . . . .
C00V C 0.52926(17) 0.69545(16) 0.10649(9) 0.0270(3) Uani 1 1 d . . . . .
H00V H 0.6145 0.7267 0.0742 0.032 Uiso 1 1 calc R . . . .
C00W C 0.90405(17) 0.93794(14) 0.27332(9) 0.0277(3) Uani 1 1 d . . . . .
H00A H 0.8011 0.9360 0.2505 0.042 Uiso 1 1 calc GR . . . .
H00H H 0.9966 1.0179 0.2630 0.042 Uiso 1 1 calc GR . . . .
H00I H 0.9052 0.9510 0.3322 0.042 Uiso 1 1 calc GR . . . .
C00X C -0.17414(17) 0.27563(15) 0.01129(8) 0.0247(3) Uani 1 1 d . . . . .
H00X H -0.2117 0.3353 -0.0102 0.030 Uiso 1 1 calc R . . . .
C00Y C -0.27427(17) 0.13148(16) -0.00126(9) 0.0271(3) Uani 1 1 d . . . . .
H00Y H -0.3804 0.0921 -0.0313 0.032 Uiso 1 1 calc R . . . .
C00Z C 0.99058(18) 0.79819(17) 0.15976(10) 0.0311(3) Uani 1 1 d . . . . .
H00L H 1.0348 0.7238 0.1498 0.047 Uiso 1 1 calc GR . . . .
H00N H 1.0793 0.8921 0.1640 0.047 Uiso 1 1 calc GR . . . .
H00W H 0.9068 0.7756 0.1146 0.047 Uiso 1 1 calc GR . . . .
C010 C 0.47789(17) 0.79427(15) 0.15526(9) 0.0282(3) Uani 1 1 d . . . . .
H010 H 0.5290 0.8934 0.1573 0.034 Uiso 1 1 calc R . . . .
C011 C -0.21899(18) 0.04499(15) 0.03017(9) 0.0297(3) Uani 1 1 d . . . . .
H011 H -0.2872 -0.0541 0.0216 0.036 Uiso 1 1 calc R . . . .
C012 C 0.78592(19) 0.02294(17) 0.52774(10) 0.0320(3) Uani 1 1 d . . . . .
H01A H 0.6772 -0.0561 0.5111 0.048 Uiso 1 1 calc GR . . . .
H01B H 0.8365 0.0174 0.5776 0.048 Uiso 1 1 calc GR . . . .
H01C H 0.8548 0.0150 0.4843 0.048 Uiso 1 1 calc GR . . . .
C013 C 0.8731(2) 0.2761(2) 0.61016(9) 0.0408(4) Uani 1 1 d . . . . .
H01D H 0.9692 0.3385 0.5906 0.061 Uiso 1 1 calc GR . . . .
H01E H 0.9087 0.2372 0.6501 0.061 Uiso 1 1 calc GR . . . .
H01F H 0.8117 0.3323 0.6358 0.061 Uiso 1 1 calc GR . . . .
H002 H 0.386(2) 0.176(2) 0.1767(12) 0.040(5) Uiso 1 1 d . . . . .
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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
C009 P001 C004 100.98(6) . . ?
C00H P001 C004 103.89(6) . . ?
C00H P001 C009 102.67(6) . . ?
C00A O002 H002 106.0(12) . . ?
C00I N003 C00W 118.54(11) . . ?
C00I N003 C00Z 118.95(12) . . ?
C00W N003 C00Z 114.95(11) . . ?
C00G C004 P001 119.25(9) . . ?
C00G C004 C00N 118.97(11) . . ?
C00N C004 P001 121.72(9) . . ?
C00L N005 C012 119.32(12) . . ?
C00L N005 C013 120.01(13) . . ?
C013 N005 C012 118.16(12) . . ?
C00B C006 C00A 120.99(11) . . ?
C00B C006 C00Q 116.68(11) . . ?
C00Q C006 C00A 122.33(11) . . ?
C008 C007 C00A 121.93(11) . . ?
C008 C007 C00M 117.18(11) . . ?
C00M C007 C00A 120.78(11) . . ?
C007 C008 H008 119.0 . . ?
C00D C008 C007 121.93(11) . . ?
C00D C008 H008 119.0 . . ?
C00F C009 P001 124.55(10) . . ?
C00T C009 P001 117.01(10) . . ?
C00T C009 C00F 118.39(12) . . ?
O002 C00A C006 105.05(9) . . ?
O002 C00A C007 110.80(10) . . ?
O002 C00A C00N 109.03(9) . . ?
C006 C00A C00N 113.08(10) . . ?
C007 C00A C006 109.03(9) . . ?
C007 C00A C00N 109.78(9) . . ?
C006 C00B H00B 118.9 . . ?
C00P C00B C006 122.28(12) . . ?
C00P C00B H00B 118.9 . . ?
C00E C00C H00C 119.1 . . ?
C00E C00C C00N 121.84(12) . . ?
C00N C00C H00C 119.1 . . ?
C008 C00D H00D 119.5 . . ?
C008 C00D C00I 120.91(12) . . ?
C00I C00D H00D 119.5 . . ?
C00C C00E H00E 120.0 . . ?
C00J C00E C00C 120.09(12) . . ?
C00J C00E H00E 120.0 . . ?
C009 C00F H00F 119.7 . . ?
C00X C00F C009 120.58(12) . . ?
C00X C00F H00F 119.7 . . ?
C004 C00G H00G 119.0 . . ?
C00J C00G C004 121.95(12) . . ?
C00J C00G H00G 119.0 . . ?
C00R C00H P001 123.50(10) . . ?
C00S C00H P001 117.82(10) . . ?
C00S C00H C00R 118.68(12) . . ?
N003 C00I C00D 121.39(12) . . ?
N003 C00I C00O 121.44(12) . . ?
C00D C00I C00O 117.14(11) . . ?
C00E C00J C00G 118.99(12) . . ?
C00E C00J H00J 120.5 . . ?
C00G C00J H00J 120.5 . . ?
C00L C00K H00K 119.3 . . ?
C00Q C00K H00K 119.3 . . ?
C00Q C00K C00L 121.31(12) . . ?
N005 C00L C00K 121.29(12) . . ?
N005 C00L C00P 122.02(12) . . ?
C00P C00L C00K 116.69(12) . . ?
C007 C00M H00M 119.3 . . ?
C00O C00M C007 121.49(12) . . ?
C00O C00M H00M 119.3 . . ?
C004 C00N C00A 121.48(11) . . ?
C00C C00N C004 118.14(11) . . ?
C00C C00N C00A 120.37(11) . . ?
C00I C00O H00O 119.3 . . ?
C00M C00O C00I 121.33(12) . . ?
C00M C00O H00O 119.3 . . ?
C00B C00P C00L 121.16(12) . . ?
C00B C00P H00P 119.4 . . ?
C00L C00P H00P 119.4 . . ?
C006 C00Q H00Q 119.1 . . ?
C00K C00Q C006 121.87(12) . . ?
C00K C00Q H00Q 119.1 . . ?
C00H C00R H00R 119.7 . . ?
C00U C00R C00H 120.64(13) . . ?
C00U C00R H00R 119.7 . . ?
C00H C00S H00S 119.8 . . ?
C00H C00S C00V 120.49(13) . . ?
C00V C00S H00S 119.8 . . ?
C009 C00T H00T 119.5 . . ?
C011 C00T C009 120.90(13) . . ?
C011 C00T H00T 119.5 . . ?
C00R C00U H00U 119.9 . . ?
C010 C00U C00R 120.29(13) . . ?
C010 C00U H00U 119.9 . . ?
C00S C00V H00V 119.9 . . ?
C010 C00V C00S 120.27(13) . . ?
C010 C00V H00V 119.9 . . ?
N003 C00W H00A 109.5 . . ?
N003 C00W H00H 109.5 . . ?
N003 C00W H00I 109.5 . . ?
H00A C00W H00H 109.5 . . ?
H00A C00W H00I 109.5 . . ?
H00H C00W H00I 109.5 . . ?
C00F C00X H00X 119.9 . . ?
C00Y C00X C00F 120.30(12) . . ?
C00Y C00X H00X 119.9 . . ?
C00X C00Y H00Y 120.2 . . ?
C00X C00Y C011 119.63(13) . . ?
C011 C00Y H00Y 120.2 . . ?
N003 C00Z H00L 109.5 . . ?
N003 C00Z H00N 109.5 . . ?
N003 C00Z H00W 109.5 . . ?
H00L C00Z H00N 109.5 . . ?
H00L C00Z H00W 109.5 . . ?
H00N C00Z H00W 109.5 . . ?
C00U C010 C00V 119.61(13) . . ?
C00U C010 H010 120.2 . . ?
C00V C010 H010 120.2 . . ?
C00T C011 H011 119.9 . . ?
C00Y C011 C00T 120.19(13) . . ?
C00Y C011 H011 119.9 . . ?
N005 C012 H01A 109.5 . . ?
N005 C012 H01B 109.5 . . ?
N005 C012 H01C 109.5 . . ?
H01A C012 H01B 109.5 . . ?
H01A C012 H01C 109.5 . . ?
H01B C012 H01C 109.5 . . ?
N005 C013 H01D 109.5 . . ?
N005 C013 H01E 109.5 . . ?
N005 C013 H01F 109.5 . . ?
H01D C013 H01E 109.5 . . ?
H01D C013 H01F 109.5 . . ?
H01E C013 H01F 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
P001 C004 1.8553(13) . ?
P001 C009 1.8371(13) . ?
P001 C00H 1.8283(13) . ?
O002 C00A 1.4407(14) . ?
O002 H002 0.87(2) . ?
N003 C00I 1.3947(16) . ?
N003 C00W 1.4531(18) . ?
N003 C00Z 1.4534(18) . ?
C004 C00G 1.3992(17) . ?
C004 C00N 1.4177(17) . ?
N005 C00L 1.3842(17) . ?
N005 C012 1.4520(19) . ?
N005 C013 1.433(2) . ?
C006 C00A 1.5327(16) . ?
C006 C00B 1.3903(17) . ?
C006 C00Q 1.3967(17) . ?
C007 C008 1.3961(17) . ?
C007 C00A 1.5311(16) . ?
C007 C00M 1.3969(17) . ?
C008 H008 0.9500 . ?
C008 C00D 1.3852(18) . ?
C009 C00F 1.3957(18) . ?
C009 C00T 1.3936(18) . ?
C00A C00N 1.5524(16) . ?
C00B H00B 0.9500 . ?
C00B C00P 1.3872(18) . ?
C00C H00C 0.9500 . ?
C00C C00E 1.3924(18) . ?
C00C C00N 1.3941(17) . ?
C00D H00D 0.9500 . ?
C00D C00I 1.4037(18) . ?
C00E H00E 0.9500 . ?
C00E C00J 1.3823(19) . ?
C00F H00F 0.9500 . ?
C00F C00X 1.3907(18) . ?
C00G H00G 0.9500 . ?
C00G C00J 1.3875(19) . ?
C00H C00R 1.3966(19) . ?
C00H C00S 1.3901(18) . ?
C00I C00O 1.4073(18) . ?
C00J H00J 0.9500 . ?
C00K H00K 0.9500 . ?
C00K C00L 1.4078(19) . ?
C00K C00Q 1.3866(18) . ?
C00L C00P 1.4029(19) . ?
C00M H00M 0.9500 . ?
C00M C00O 1.3831(18) . ?
C00O H00O 0.9500 . ?
C00P H00P 0.9500 . ?
C00Q H00Q 0.9500 . ?
C00R H00R 0.9500 . ?
C00R C00U 1.386(2) . ?
C00S H00S 0.9500 . ?
C00S C00V 1.3919(19) . ?
C00T H00T 0.9500 . ?
C00T C011 1.386(2) . ?
C00U H00U 0.9500 . ?
C00U C010 1.383(2) . ?
C00V H00V 0.9500 . ?
C00V C010 1.386(2) . ?
C00W H00A 0.9800 . ?
C00W H00H 0.9800 . ?
C00W H00I 0.9800 . ?
C00X H00X 0.9500 . ?
C00X C00Y 1.383(2) . ?
C00Y H00Y 0.9500 . ?
C00Y C011 1.385(2) . ?
C00Z H00L 0.9800 . ?
C00Z H00N 0.9800 . ?
C00Z H00W 0.9800 . ?
C010 H010 0.9500 . ?
C011 H011 0.9500 . ?
C012 H01A 0.9800 . ?
C012 H01B 0.9800 . ?
C012 H01C 0.9800 . ?
C013 H01D 0.9800 . ?
C013 H01E 0.9800 . ?
C013 H01F 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
P001 C004 C00G C00J 177.91(10) . . . . ?
P001 C004 C00N C00A 2.84(16) . . . . ?
P001 C004 C00N C00C -177.68(9) . . . . ?
P001 C009 C00F C00X 178.60(10) . . . . ?
P001 C009 C00T C011 -178.65(12) . . . . ?
P001 C00H C00R C00U 178.91(11) . . . . ?
P001 C00H C00S C00V -179.80(10) . . . . ?
O002 C00A C00N C004 -59.72(14) . . . . ?
O002 C00A C00N C00C 120.81(12) . . . . ?
N003 C00I C00O C00M 177.23(11) . . . . ?
C004 P001 C009 C00F 110.66(11) . . . . ?
C004 P001 C009 C00T -72.00(11) . . . . ?
C004 P001 C00H C00R -34.11(12) . . . . ?
C004 P001 C00H C00S 145.78(10) . . . . ?
C004 C00G C00J C00E -0.58(19) . . . . ?
N005 C00L C00P C00B 179.58(12) . . . . ?
C006 C00A C00N C004 -176.18(10) . . . . ?
C006 C00A C00N C00C 4.35(15) . . . . ?
C006 C00B C00P C00L 0.7(2) . . . . ?
C007 C008 C00D C00I 0.73(19) . . . . ?
C007 C00A C00N C004 61.82(14) . . . . ?
C007 C00A C00N C00C -117.65(12) . . . . ?
C007 C00M C00O C00I 1.48(19) . . . . ?
C008 C007 C00A O002 156.05(11) . . . . ?
C008 C007 C00A C006 -88.81(13) . . . . ?
C008 C007 C00A C00N 35.57(15) . . . . ?
C008 C007 C00M C00O -0.93(18) . . . . ?
C008 C00D C00I N003 -178.31(11) . . . . ?
C008 C00D C00I C00O -0.20(18) . . . . ?
C009 P001 C004 C00G -24.20(11) . . . . ?
C009 P001 C004 C00N 153.13(10) . . . . ?
C009 P001 C00H C00R 70.76(12) . . . . ?
C009 P001 C00H C00S -109.35(10) . . . . ?
C009 C00F C00X C00Y -0.7(2) . . . . ?
C009 C00T C011 C00Y 0.4(2) . . . . ?
C00A C006 C00B C00P 179.15(11) . . . . ?
C00A C006 C00Q C00K -179.85(11) . . . . ?
C00A C007 C008 C00D 176.06(11) . . . . ?
C00A C007 C00M C00O -177.20(11) . . . . ?
C00B C006 C00A O002 -13.37(15) . . . . ?
C00B C006 C00A C007 -132.16(12) . . . . ?
C00B C006 C00A C00N 105.42(13) . . . . ?
C00B C006 C00Q C00K -0.39(18) . . . . ?
C00C C00E C00J C00G 0.50(19) . . . . ?
C00D C00I C00O C00M -0.88(18) . . . . ?
C00E C00C C00N C004 0.28(18) . . . . ?
C00E C00C C00N C00A 179.77(11) . . . . ?
C00F C009 C00T C011 -1.1(2) . . . . ?
C00F C00X C00Y C011 0.0(2) . . . . ?
C00G C004 C00N C00A -179.83(11) . . . . ?
C00G C004 C00N C00C -0.35(17) . . . . ?
C00H P001 C004 C00G 81.95(11) . . . . ?
C00H P001 C004 C00N -100.72(10) . . . . ?
C00H P001 C009 C00F 3.54(12) . . . . ?
C00H P001 C009 C00T -179.12(10) . . . . ?
C00H C00R C00U C010 0.8(2) . . . . ?
C00H C00S C00V C010 1.0(2) . . . . ?
C00K C00L C00P C00B -0.33(19) . . . . ?
C00L C00K C00Q C006 0.7(2) . . . . ?
C00M C007 C008 C00D -0.16(18) . . . . ?
C00M C007 C00A O002 -27.86(15) . . . . ?
C00M C007 C00A C006 87.28(13) . . . . ?
C00M C007 C00A C00N -148.34(11) . . . . ?
C00N C004 C00G C00J 0.51(18) . . . . ?
C00N C00C C00E C00J -0.36(19) . . . . ?
C00Q C006 C00A O002 166.07(11) . . . . ?
C00Q C006 C00A C007 47.28(15) . . . . ?
C00Q C006 C00A C00N -75.14(14) . . . . ?
C00Q C006 C00B C00P -0.32(19) . . . . ?
C00Q C00K C00L N005 179.72(12) . . . . ?
C00Q C00K C00L C00P -0.36(19) . . . . ?
C00R C00H C00S C00V 0.09(19) . . . . ?
C00R C00U C010 C00V 0.3(2) . . . . ?
C00S C00H C00R C00U -1.0(2) . . . . ?
C00S C00V C010 C00U -1.2(2) . . . . ?
C00T C009 C00F C00X 1.29(19) . . . . ?
C00W N003 C00I C00D -9.52(18) . . . . ?
C00W N003 C00I C00O 172.45(12) . . . . ?
C00X C00Y C011 C00T 0.2(2) . . . . ?
C00Z N003 C00I C00D -157.68(12) . . . . ?
C00Z N003 C00I C00O 24.29(18) . . . . ?
C012 N005 C00L C00K -171.87(12) . . . . ?
C012 N005 C00L C00P 8.2(2) . . . . ?
C013 N005 C00L C00K -10.2(2) . . . . ?
C013 N005 C00L C00P 169.93(14) . . . . ?
