#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:36:26 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180147 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/44/7104417.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_7104417
loop_
_publ_author_name
'Ruiz, Javier'
'Perandones, Bernabé F'
_publ_section_title
;
 Metal-induced tautomerization of oxazole and thiazole molecules to
 heterocyclic carbenes.
;
_journal_issue                   19
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2741
_journal_page_last               2743
_journal_paper_doi               10.1039/b900955h
_journal_volume                  34
_journal_year                    2009
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C34 H25 Au Mn N3 O3 P S, F6 P'
_chemical_formula_sum            'C34 H25 Au F6 Mn N3 O3 P2 S'
_chemical_formula_weight         983.48
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2008-03-28T17:22:46-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                94.041(2)
_cell_angle_beta                 101.191(2)
_cell_angle_gamma                112.355(2)
_cell_formula_units_Z            2
_cell_length_a                   11.0938(3)
_cell_length_b                   11.4700(4)
_cell_length_c                   15.1096(5)
_cell_measurement_reflns_used    1940
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.36
_cell_measurement_theta_min      2.68
_cell_measurement_wavelength     0.71073
_cell_volume                     1722.13(10)
_computing_cell_refinement       'APPEX2 (BRUKER AXS, 2005)'
_computing_data_collection       'APPEX2 (BRUKER AXS, 2005)'
_computing_data_reduction        'APPEX2 (BRUKER AXS, 2005)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF99 (Beurskens, 1999)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'BRUKER APPEX-II CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_av_unetI/netI     0.0599
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            57416
_diffrn_reflns_theta_full        27.58
_diffrn_reflns_theta_max         27.58
_diffrn_reflns_theta_min         1.39
_exptl_absorpt_coefficient_mu    4.848
_exptl_absorpt_correction_T_max  0.71035
_exptl_absorpt_correction_T_min  0.5293
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.897
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             956
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.776
_refine_diff_density_min         -0.824
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         7802
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0305
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0180P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0493
_refine_ls_wR_factor_ref         0.0519
_reflns_number_gt                6738
_reflns_number_total             7802
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            B900955H.txt
_cod_data_source_block           7b
_cod_database_code               7104417
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.39907(5) 0.73796(4) 0.31310(3) 0.01166(12) Uani 1 1 d . . .
N51 N 0.2763(3) 0.6233(2) 0.38504(18) 0.0120(6) Uani 1 1 d . . .
C1 C 0.1415(3) 0.5659(3) 0.3589(2) 0.0135(8) Uani 1 1 d . . .
H1 H 0.0975 0.5866 0.3074 0.016 Uiso 1 1 calc R . .
C52 C 0.0660(3) 0.4779(3) 0.4051(2) 0.0157(8) Uani 1 1 d . . .
H2 H -0.0271 0.4407 0.3856 0.019 Uiso 1 1 calc R . .
C3 C 0.1305(3) 0.4456(3) 0.4810(2) 0.0160(8) Uani 1 1 d . . .
H3 H 0.0817 0.3834 0.5116 0.019 Uiso 1 1 calc R . .
C54 C 0.2678(3) 0.5064(3) 0.5107(2) 0.0145(8) Uani 1 1 d . . .
H54 H 0.3125 0.4879 0.5628 0.017 Uiso 1 1 calc R . .
C55 C 0.3394(3) 0.5962(3) 0.4620(2) 0.0121(7) Uani 1 1 d . . .
C6 C 0.4848(3) 0.6725(3) 0.4899(2) 0.0126(7) Uani 1 1 d . . .
C7 C 0.5658(3) 0.6713(3) 0.5716(2) 0.0176(8) Uani 1 1 d . . .
H7 H 0.53 0.6155 0.6106 0.021 Uiso 1 1 calc R . .
C8 C 0.7004(3) 0.7534(3) 0.5953(2) 0.0187(8) Uani 1 1 d . . .
H8 H 0.7557 0.7546 0.6505 0.022 Uiso 1 1 calc R . .
C9 C 0.7505(3) 0.8335(3) 0.5348(2) 0.0162(8) Uani 1 1 d . . .
H9 H 0.8404 0.8899 0.5487 0.019 Uiso 1 1 calc R . .
C10 C 0.6656(3) 0.8285(3) 0.4538(2) 0.0154(8) Uani 1 1 d . . .
H10 H 0.7009 0.8811 0.413 0.018 Uiso 1 1 calc R . .
N2 N 0.5342(3) 0.7515(2) 0.43053(18) 0.0117(6) Uani 1 1 d . . .
C11 C 0.3838(3) 0.8817(3) 0.3581(2) 0.0176(8) Uani 1 1 d . . .
O1 O 0.3845(2) 0.9772(2) 0.38685(18) 0.0276(6) Uani 1 1 d . . .
C12 C 0.5155(3) 0.8383(3) 0.2529(2) 0.0154(8) Uani 1 1 d . . .
O2 O 0.5825(3) 0.9029(2) 0.21222(17) 0.0249(6) Uani 1 1 d . . .
C13 C 0.2682(4) 0.7084(3) 0.2109(3) 0.0159(8) Uani 1 1 d . . .
O3 O 0.1892(3) 0.6889(2) 0.14443(18) 0.0249(6) Uani 1 1 d . . .
N1 N 0.4319(3) 0.5795(2) 0.26474(18) 0.0114(6) Uani 1 1 d . . .
C5 C 0.5635(3) 0.5965(3) 0.2672(2) 0.0137(7) Uani 1 1 d . . .
H5 H 0.636 0.6732 0.2928 0.016 Uiso 1 1 calc R . .
C4 C 0.5790(3) 0.4943(3) 0.2300(2) 0.0156(8) Uani 1 1 d . . .
H4 H 0.6607 0.4912 0.2268 0.019 Uiso 1 1 calc R . .
S3 S 0.42558(9) 0.37191(8) 0.18965(6) 0.0158(2) Uani 1 1 d . . .
C2 C 0.3430(3) 0.4630(3) 0.2239(2) 0.0122(7) Uani 1 1 d . . .
Au1 Au 0.138316(13) 0.379566(12) 0.191562(9) 0.01134(4) Uani 1 1 d . . .
P1 P -0.09040(9) 0.26463(8) 0.14861(6) 0.01152(19) Uani 1 1 d . . .
C17 C -0.1612(3) 0.2159(3) 0.2456(2) 0.0119(7) Uani 1 1 d . . .
C18 C -0.2744(3) 0.2337(3) 0.2597(2) 0.0153(8) Uani 1 1 d . . .
H18 H -0.3203 0.2649 0.2161 0.018 Uiso 1 1 calc R . .
C19 C -0.3186(4) 0.2051(3) 0.3382(2) 0.0221(9) Uani 1 1 d . . .
H19 H -0.3945 0.2165 0.3467 0.027 Uiso 1 1 calc R . .
C20 C -0.2508(4) 0.1598(3) 0.4040(2) 0.0203(8) Uani 1 1 d . . .
H20 H -0.2792 0.1432 0.4575 0.024 Uiso 1 1 calc R . .
C21 C -0.1400(3) 0.1391(3) 0.3899(2) 0.0176(8) Uani 1 1 d . . .
H21 H -0.0957 0.1062 0.4333 0.021 Uiso 1 1 calc R . .
C22 C -0.0956(3) 0.1675(3) 0.3113(2) 0.0146(7) Uani 1 1 d . . .
H22 H -0.0209 0.1541 0.3025 0.017 Uiso 1 1 calc R . .
C23 C -0.1898(3) 0.3413(3) 0.0885(2) 0.0125(7) Uani 1 1 d . . .
C24 C -0.3196(3) 0.2695(3) 0.0361(2) 0.0191(8) Uani 1 1 d . . .
H24 H -0.3548 0.1809 0.0298 0.023 Uiso 1 1 calc R . .
C25 C -0.3964(4) 0.3295(4) -0.0065(2) 0.0257(9) Uani 1 1 d . . .
H25 H -0.4833 0.2812 -0.0409 0.031 Uiso 1 1 calc R . .
C26 C -0.3440(4) 0.4618(4) 0.0019(3) 0.0279(10) Uani 1 1 d . . .
H26 H -0.3955 0.502 -0.0273 0.034 Uiso 1 1 calc R . .
C27 C -0.2155(4) 0.5334(4) 0.0537(3) 0.0290(10) Uani 1 1 d . . .
H27 H -0.1808 0.622 0.0598 0.035 Uiso 1 1 calc R . .
C28 C -0.1381(4) 0.4736(3) 0.0968(2) 0.0205(8) Uani 1 1 d . . .
H28 H -0.0513 0.5223 0.1313 0.025 Uiso 1 1 calc R . .
C29 C -0.1301(3) 0.1214(3) 0.0697(2) 0.0127(7) Uani 1 1 d . . .
C30 C -0.1871(3) -0.0012(3) 0.0901(2) 0.0188(8) Uani 1 1 d . . .
H30 H -0.2087 -0.0134 0.1462 0.023 Uiso 1 1 calc R . .
C31 C -0.2115(4) -0.1051(3) 0.0262(3) 0.0274(10) Uani 1 1 d . . .
H31 H -0.2483 -0.1873 0.0398 0.033 Uiso 1 1 calc R . .
C32 C -0.1814(4) -0.0870(4) -0.0574(3) 0.0287(10) Uani 1 1 d . . .
H32 H -0.1991 -0.1573 -0.1003 0.034 Uiso 1 1 calc R . .
C33 C -0.1251(4) 0.0348(4) -0.0783(2) 0.0253(9) Uani 1 1 d . . .
H33 H -0.1045 0.0466 -0.1347 0.03 Uiso 1 1 calc R . .
C34 C -0.0998(3) 0.1382(3) -0.0148(2) 0.0179(8) Uani 1 1 d . . .
H34 H -0.0619 0.2202 -0.0284 0.021 Uiso 1 1 calc R . .
P2 P 0.03277(9) 0.18231(9) 0.68684(7) 0.0186(2) Uani 1 1 d . . .
F1 F 0.1177(2) 0.3210(2) 0.66689(17) 0.0436(6) Uani 1 1 d . . .
F2 F -0.0518(2) 0.04317(18) 0.70646(14) 0.0270(5) Uani 1 1 d . . .
F3 F 0.0645(3) 0.1183(2) 0.60162(16) 0.0527(8) Uani 1 1 d . . .
F4 F 0.1634(2) 0.1826(2) 0.75229(18) 0.0543(8) Uani 1 1 d . . .
F5 F -0.0028(3) 0.2446(2) 0.76961(15) 0.0477(7) Uani 1 1 d . . .
F6 F -0.0968(2) 0.1822(2) 0.61920(15) 0.0335(6) Uani 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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
C13 Mn1 C12 86.96(15) . . ?
C13 Mn1 C11 92.39(15) . . ?
C12 Mn1 C11 86.97(14) . . ?
C13 Mn1 N2 173.70(13) . . ?
C12 Mn1 N2 98.46(13) . . ?
C11 Mn1 N2 91.12(13) . . ?
C13 Mn1 N51 95.82(13) . . ?
C12 Mn1 N51 176.90(13) . . ?
C11 Mn1 N51 94.27(12) . . ?
N2 Mn1 N51 78.69(11) . . ?
C13 Mn1 N1 90.81(12) . . ?
C12 Mn1 N1 90.52(12) . . ?
C11 Mn1 N1 175.82(14) . . ?
N2 Mn1 N1 85.94(10) . . ?
N51 Mn1 N1 88.08(10) . . ?
C1 N51 C55 118.4(3) . . ?
C1 N51 Mn1 125.8(2) . . ?
C55 N51 Mn1 115.6(2) . . ?
N51 C1 C52 122.6(3) . . ?
N51 C1 H1 118.7 . . ?
C52 C1 H1 118.7 . . ?
C1 C52 C3 119.1(3) . . ?
C1 C52 H2 120.5 . . ?
C3 C52 H2 120.5 . . ?
C54 C3 C52 119.1(3) . . ?
C54 C3 H3 120.4 . . ?
C52 C3 H3 120.4 . . ?
C3 C54 C55 119.5(3) . . ?
C3 C54 H54 120.2 . . ?
C55 C54 H54 120.2 . . ?
N51 C55 C54 121.2(3) . . ?
N51 C55 C6 114.4(3) . . ?
C54 C55 C6 124.4(3) . . ?
N2 C6 C7 121.7(3) . . ?
N2 C6 C55 114.3(3) . . ?
C7 C6 C55 123.9(3) . . ?
C6 C7 C8 119.9(3) . . ?
C6 C7 H7 120 . . ?
C8 C7 H7 120 . . ?
C9 C8 C7 118.3(3) . . ?
C9 C8 H8 120.8 . . ?
C7 C8 H8 120.8 . . ?
C10 C9 C8 119.0(3) . . ?
C10 C9 H9 120.5 . . ?
C8 C9 H9 120.5 . . ?
N2 C10 C9 123.5(3) . . ?
N2 C10 H10 118.3 . . ?
C9 C10 H10 118.3 . . ?
C10 N2 C6 117.5(3) . . ?
C10 N2 Mn1 126.7(2) . . ?
C6 N2 Mn1 115.8(2) . . ?
O1 C11 Mn1 174.7(3) . . ?
O2 C12 Mn1 175.9(3) . . ?
O3 C13 Mn1 177.1(3) . . ?
C2 N1 C5 112.6(3) . . ?
C2 N1 Mn1 129.5(2) . . ?
C5 N1 Mn1 117.7(2) . . ?
C4 C5 N1 115.6(3) . . ?
C4 C5 H5 122.2 . . ?
N1 C5 H5 122.2 . . ?
C5 C4 S3 109.2(2) . . ?
C5 C4 H4 125.4 . . ?
S3 C4 H4 125.4 . . ?
C4 S3 C2 92.39(15) . . ?
N1 C2 S3 110.2(2) . . ?
N1 C2 Au1 132.9(2) . . ?
S3 C2 Au1 116.91(17) . . ?
C2 Au1 P1 173.44(9) . . ?
C23 P1 C29 103.77(15) . . ?
C23 P1 C17 105.50(14) . . ?
C29 P1 C17 107.70(15) . . ?
C23 P1 Au1 117.04(11) . . ?
C29 P1 Au1 109.96(10) . . ?
C17 P1 Au1 112.19(11) . . ?
C22 C17 C18 118.6(3) . . ?
C22 C17 P1 119.0(2) . . ?
C18 C17 P1 122.3(3) . . ?
C19 C18 C17 120.5(3) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C20 C19 C18 120.4(3) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C19 C20 C21 119.7(3) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C22 C21 C20 120.0(3) . . ?
C22 C21 H21 120 . . ?
C20 C21 H21 120 . . ?
C21 C22 C17 120.8(3) . . ?
C21 C22 H22 119.6 . . ?
C17 C22 H22 119.6 . . ?
C28 C23 C24 119.3(3) . . ?
C28 C23 P1 119.8(3) . . ?
C24 C23 P1 120.8(2) . . ?
C25 C24 C23 120.3(3) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C25 C26 120.2(4) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C27 C26 C25 119.9(3) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C26 C27 C28 120.2(4) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C27 C28 C23 120.2(4) . . ?
C27 C28 H28 119.9 . . ?
C23 C28 H28 119.9 . . ?
C30 C29 C34 119.7(3) . . ?
C30 C29 P1 123.4(3) . . ?
C34 C29 P1 116.8(2) . . ?
C31 C30 C29 119.4(3) . . ?
C31 C30 H30 120.3 . . ?
C29 C30 H30 120.3 . . ?
C32 C31 C30 120.2(3) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C31 C32 C33 120.7(3) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 H32 119.7 . . ?
C34 C33 C32 119.3(3) . . ?
C34 C33 H33 120.3 . . ?
C32 C33 H33 120.3 . . ?
C33 C34 C29 120.7(3) . . ?
C33 C34 H34 119.7 . . ?
C29 C34 H34 119.7 . . ?
F5 P2 F4 91.17(15) . . ?
F5 P2 F6 90.01(13) . . ?
F4 P2 F6 178.67(14) . . ?
F5 P2 F1 90.16(13) . . ?
F4 P2 F1 90.26(13) . . ?
F6 P2 F1 89.13(12) . . ?
F5 P2 F2 90.16(12) . . ?
F4 P2 F2 89.64(12) . . ?
F6 P2 F2 90.97(12) . . ?
F1 P2 F2 179.67(14) . . ?
F5 P2 F3 178.42(15) . . ?
F4 P2 F3 90.35(15) . . ?
F6 P2 F3 88.48(13) . . ?
F1 P2 F3 90.28(14) . . ?
F2 P2 F3 89.41(12) . . ?
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
Mn1 C13 1.813(4) . ?
Mn1 C12 1.814(4) . ?
Mn1 C11 1.819(3) . ?
Mn1 N2 2.042(3) . ?
Mn1 N51 2.045(3) . ?
Mn1 N1 2.095(2) . ?
N51 C1 1.346(4) . ?
N51 C55 1.356(4) . ?
C1 C52 1.376(5) . ?
C1 H1 0.93 . ?
C52 C3 1.381(5) . ?
C52 H2 0.93 . ?
C3 C54 1.375(5) . ?
C3 H3 0.93 . ?
C54 C55 1.394(5) . ?
C54 H54 0.93 . ?
C55 C6 1.468(5) . ?
C6 N2 1.362(4) . ?
C6 C7 1.383(5) . ?
C7 C8 1.386(5) . ?
C7 H7 0.93 . ?
C8 C9 1.386(5) . ?
C8 H8 0.93 . ?
C9 C10 1.374(5) . ?
C9 H9 0.93 . ?
C10 N2 1.344(4) . ?
C10 H10 0.93 . ?
C11 O1 1.146(4) . ?
C12 O2 1.141(4) . ?
C13 O3 1.143(4) . ?
N1 C2 1.336(4) . ?
N1 C5 1.390(4) . ?
C5 C4 1.348(4) . ?
C5 H5 0.93 . ?
C4 S3 1.702(3) . ?
C4 H4 0.93 . ?
S3 C2 1.742(3) . ?
C2 Au1 2.040(3) . ?
Au1 P1 2.3007(9) . ?
P1 C23 1.810(3) . ?
P1 C29 1.812(3) . ?
P1 C17 1.817(3) . ?
C17 C22 1.389(5) . ?
C17 C18 1.399(4) . ?
C18 C19 1.383(5) . ?
C18 H18 0.93 . ?
C19 C20 1.380(5) . ?
C19 H19 0.93 . ?
C20 C21 1.388(4) . ?
C20 H20 0.93 . ?
C21 C22 1.386(4) . ?
C21 H21 0.93 . ?
C22 H22 0.93 . ?
C23 C28 1.390(4) . ?
C23 C24 1.394(5) . ?
C24 C25 1.381(5) . ?
C24 H24 0.93 . ?
C25 C26 1.389(5) . ?
C25 H25 0.93 . ?
C26 C27 1.380(6) . ?
C26 H26 0.93 . ?
C27 C28 1.388(5) . ?
C27 H27 0.93 . ?
C28 H28 0.93 . ?
C29 C30 1.391(4) . ?
C29 C34 1.390(5) . ?
C30 C31 1.384(4) . ?
C30 H30 0.93 . ?
C31 C32 1.379(5) . ?
C31 H31 0.93 . ?
C32 C33 1.384(5) . ?
C32 H32 0.93 . ?
C33 C34 1.374(4) . ?
C33 H33 0.93 . ?
C34 H34 0.93 . ?
P2 F5 1.584(2) . ?
P2 F4 1.587(2) . ?
P2 F6 1.593(2) . ?
P2 F1 1.596(2) . ?
P2 F2 1.597(2) . ?
P2 F3 1.600(2) . ?
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
C13 Mn1 N51 C1 -7.6(3) . . . . ?
C11 Mn1 N51 C1 85.3(3) . . . . ?
N2 Mn1 N51 C1 175.5(2) . . . . ?
N1 Mn1 N51 C1 -98.2(2) . . . . ?
C13 Mn1 N51 C55 167.0(2) . . . . ?
C11 Mn1 N51 C55 -100.2(2) . . . . ?
N2 Mn1 N51 C55 -9.89(19) . . . . ?
N1 Mn1 N51 C55 76.4(2) . . . . ?
C55 N51 C1 C52 -2.4(4) . . . . ?
Mn1 N51 C1 C52 172.0(2) . . . . ?
N51 C1 C52 C3 -0.7(4) . . . . ?
C1 C52 C3 C54 3.0(4) . . . . ?
C52 C3 C54 C55 -2.1(4) . . . . ?
C1 N51 C55 C54 3.3(4) . . . . ?
Mn1 N51 C55 C54 -171.7(2) . . . . ?
C1 N51 C55 C6 -174.3(2) . . . . ?
Mn1 N51 C55 C6 10.7(3) . . . . ?
C3 C54 C55 N51 -1.1(4) . . . . ?
C3 C54 C55 C6 176.3(3) . . . . ?
N51 C55 C6 N2 -4.5(4) . . . . ?
C54 C55 C6 N2 178.1(3) . . . . ?
N51 C55 C6 C7 172.1(3) . . . . ?
C54 C55 C6 C7 -5.3(5) . . . . ?
N2 C6 C7 C8 1.0(4) . . . . ?
C55 C6 C7 C8 -175.3(3) . . . . ?
C6 C7 C8 C9 -1.1(4) . . . . ?
C7 C8 C9 C10 -0.2(4) . . . . ?
C8 C9 C10 N2 1.7(5) . . . . ?
C9 C10 N2 C6 -1.8(4) . . . . ?
C9 C10 N2 Mn1 179.3(2) . . . . ?
C7 C6 N2 C10 0.4(4) . . . . ?
C55 C6 N2 C10 177.1(2) . . . . ?
C7 C6 N2 Mn1 179.4(2) . . . . ?
C55 C6 N2 Mn1 -3.9(3) . . . . ?
C12 Mn1 N2 C10 7.5(3) . . . . ?
C11 Mn1 N2 C10 -79.6(3) . . . . ?
N51 Mn1 N2 C10 -173.7(2) . . . . ?
N1 Mn1 N2 C10 97.4(2) . . . . ?
C12 Mn1 N2 C6 -171.4(2) . . . . ?
C11 Mn1 N2 C6 101.5(2) . . . . ?
N51 Mn1 N2 C6 7.33(19) . . . . ?
N1 Mn1 N2 C6 -81.5(2) . . . . ?
C13 Mn1 N1 C2 -43.1(3) . . . . ?
C12 Mn1 N1 C2 -130.1(3) . . . . ?
N2 Mn1 N1 C2 131.4(3) . . . . ?
N51 Mn1 N1 C2 52.6(3) . . . . ?
C13 Mn1 N1 C5 130.9(2) . . . . ?
C12 Mn1 N1 C5 43.9(2) . . . . ?
N2 Mn1 N1 C5 -54.5(2) . . . . ?
N51 Mn1 N1 C5 -133.3(2) . . . . ?
C2 N1 C5 C4 -0.8(4) . . . . ?
Mn1 N1 C5 C4 -175.8(2) . . . . ?
N1 C5 C4 S3 0.3(4) . . . . ?
C5 C4 S3 C2 0.3(3) . . . . ?
C5 N1 C2 S3 1.0(3) . . . . ?
Mn1 N1 C2 S3 175.26(15) . . . . ?
C5 N1 C2 Au1 -176.1(2) . . . . ?
Mn1 N1 C2 Au1 -1.8(5) . . . . ?
C4 S3 C2 N1 -0.7(3) . . . . ?
C4 S3 C2 Au1 176.87(19) . . . . ?
C23 P1 C17 C22 -172.3(3) . . . . ?
C29 P1 C17 C22 77.3(3) . . . . ?
Au1 P1 C17 C22 -43.8(3) . . . . ?
C23 P1 C17 C18 3.1(3) . . . . ?
C29 P1 C17 C18 -107.2(3) . . . . ?
Au1 P1 C17 C18 131.6(2) . . . . ?
C22 C17 C18 C19 0.8(5) . . . . ?
P1 C17 C18 C19 -174.6(3) . . . . ?
C17 C18 C19 C20 0.6(5) . . . . ?
C18 C19 C20 C21 -2.0(5) . . . . ?
C19 C20 C21 C22 1.9(5) . . . . ?
C20 C21 C22 C17 -0.5(5) . . . . ?
C18 C17 C22 C21 -0.9(5) . . . . ?
P1 C17 C22 C21 174.7(2) . . . . ?
C29 P1 C23 C28 -143.2(3) . . . . ?
C17 P1 C23 C28 103.7(3) . . . . ?
Au1 P1 C23 C28 -21.9(3) . . . . ?
C29 P1 C23 C24 38.9(3) . . . . ?
C17 P1 C23 C24 -74.2(3) . . . . ?
Au1 P1 C23 C24 160.2(2) . . . . ?
C28 C23 C24 C25 -0.5(5) . . . . ?
P1 C23 C24 C25 177.4(3) . . . . ?
C23 C24 C25 C26 0.6(5) . . . . ?
C24 C25 C26 C27 -0.7(5) . . . . ?
C25 C26 C27 C28 0.6(5) . . . . ?
C26 C27 C28 C23 -0.4(5) . . . . ?
C24 C23 C28 C27 0.4(5) . . . . ?
P1 C23 C28 C27 -177.5(3) . . . . ?
C23 P1 C29 C30 -120.1(3) . . . . ?
C17 P1 C29 C30 -8.6(3) . . . . ?
Au1 P1 C29 C30 113.9(3) . . . . ?
C23 P1 C29 C34 60.5(3) . . . . ?
C17 P1 C29 C34 172.0(3) . . . . ?
Au1 P1 C29 C34 -65.4(3) . . . . ?
C34 C29 C30 C31 0.7(5) . . . . ?
P1 C29 C30 C31 -178.7(3) . . . . ?
C29 C30 C31 C32 -1.0(5) . . . . ?
C30 C31 C32 C33 0.8(6) . . . . ?
C31 C32 C33 C34 -0.3(6) . . . . ?
C32 C33 C34 C29 0.0(5) . . . . ?
C30 C29 C34 C33 -0.2(5) . . . . ?
P1 C29 C34 C33 179.2(3) . . . . ?
