#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:14:32 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179717 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/19/7001956.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_7001956
loop_
_publ_author_name
'Ruiz, Javier'
'Berros, Ángela'
'Perandones, Bernabé F.'
'Vivanco, Marilín'
_publ_section_title
;
 NHC--manganese(i) complexes as carbene transfer agents
;
_journal_issue                   35
_journal_name_full               'Dalton Transactions'
_journal_page_first              6999
_journal_paper_doi               10.1039/b906450h
_journal_year                    2009
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety
'4(C56 H46 Au Mn N2 O3 P3), 4(F6 P), 3(C H2 Cl2), 4(O H2)'
_chemical_formula_sum            'C227 H198 Au4 Cl6 F24 Mn4 N8 O16 P16'
_chemical_formula_weight         5465.79
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2009-03-11T10:12:10-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 106.796(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   19.1731(8)
_cell_length_b                   34.8321(17)
_cell_length_c                   17.7003(9)
_cell_measurement_reflns_used    1880
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.4
_cell_measurement_theta_min      2.41
_cell_measurement_wavelength     0.71073
_cell_volume                     11316.7(9)
_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    'SIR-97 (Giacovazzo et all, 1999'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0572
_diffrn_reflns_av_unetI/netI     0.0607
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            101972
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         1.17
_exptl_absorpt_coefficient_mu    3.091
_exptl_absorpt_correction_T_max  0.465
_exptl_absorpt_correction_T_min  0.345
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.6390
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5526.0
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.25
_refine_diff_density_max         4.207
_refine_diff_density_min         -2.895
_refine_diff_density_rms         0.177
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.579
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1221
_refine_ls_number_reflns         22254
_refine_ls_number_restraints     70
_refine_ls_restrained_S_all      1.579
_refine_ls_R_factor_all          0.0940
_refine_ls_R_factor_gt           0.0586
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0536P)²+0.9980P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1486
_refine_ls_wR_factor_ref         0.1591
_reflns_number_gt                15792
_reflns_number_total             22254
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            b906450h.txt
_cod_data_source_block           13
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7001956
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1W P 0.10457(16) 0.41258(8) 0.2379(2) 0.0562(4) Uani 1 1 d . . .
F1W F 0.1607(3) 0.44111(15) 0.2145(4) 0.0562(4) Uani 1 1 d . . .
F2W F 0.0410(3) 0.43976(15) 0.1961(4) 0.0562(4) Uani 1 1 d . . .
F3W F 0.0475(3) 0.38455(15) 0.2613(4) 0.0562(4) Uani 1 1 d . . .
F4W F 0.1678(3) 0.38281(16) 0.2653(4) 0.0562(4) Uani 1 1 d . . .
F5W F 0.0901(3) 0.38987(15) 0.1515(4) 0.0562(4) Uani 1 1 d . . .
F6W F 0.1236(3) 0.43143(16) 0.3183(4) 0.0562(4) Uani 1 1 d . . .
P2W P 0.37159(16) 0.56339(8) 0.1566(2) 0.0562(4) Uani 1 1 d . . .
F7W F 0.4270(3) 0.52929(15) 0.1512(4) 0.0562(4) Uani 1 1 d . A .
F8W F 0.3167(3) 0.59698(15) 0.1641(4) 0.0562(4) Uani 1 1 d . A .
F1WA F 0.4344(5) 0.5927(3) 0.1652(5) 0.0562(4) Uani 0.705(5) 1 d PD A 1
F2WA F 0.3058(4) 0.5316(2) 0.1399(5) 0.0562(4) Uani 0.705(5) 1 d PD A 1
F3WA F 0.3499(4) 0.5704(2) 0.0590(5) 0.0562(4) Uani 0.705(5) 1 d PD A 1
F4WA F 0.3921(5) 0.5560(2) 0.2472(5) 0.0562(4) Uani 0.705(5) 1 d PD A 1
F1WB F 0.3396(10) 0.5396(5) 0.2165(12) 0.0562(4) Uani 0.295(5) 1 d PD A 2
F2WB F 0.4320(12) 0.5958(7) 0.1387(12) 0.0562(4) Uani 0.295(5) 1 d PD A 2
F3WB F 0.4261(10) 0.5799(5) 0.2559(11) 0.0562(4) Uani 0.295(5) 1 d PD A 2
F4WB F 0.3368(10) 0.5538(6) 0.0802(11) 0.0562(4) Uani 0.295(5) 1 d PD A 2
O1W O 0.5049(6) 0.7504(3) 0.6907(6) 0.0240(13) Uani 0.518(7) 1 d P B 1
O2W O 0.5682(6) 0.7323(3) 0.5701(6) 0.0240(13) Uani 0.482(7) 1 d P B 2
O3W O 0.6352(5) 0.7815(3) 0.5675(5) 0.0240(13) Uani 0.546(8) 1 d P C 3
O4W O 0.5758(7) 0.7073(4) 0.5550(7) 0.0240(13) Uani 0.454(8) 1 d P C 4
C4W C 0.3900(11) 0.6642(6) 0.0264(12) 0.052(3) Uani 0.50 1 d P . .
H4W1 H 0.3892 0.6406 0.0572 0.062 Uiso 0.50 1 calc PR . .
H4W2 H 0.3647 0.6845 0.0475 0.062 Uiso 0.50 1 calc PR . .
Cl5W Cl 0.3441(4) 0.65615(13) -0.0641(3) 0.0599(17) Uani 0.50 1 d P . .
Cl6W Cl 0.4758(3) 0.67729(19) 0.0416(4) 0.080(2) Uani 0.50 1 d P . .
C7W C 0.9176(6) 0.6168(3) 0.5530(6) 0.052(3) Uani 1 1 d . . .
H7W1 H 0.8940 0.6349 0.5813 0.062 Uiso 1 1 calc R . .
H7W2 H 0.9172 0.5909 0.5760 0.062 Uiso 1 1 calc R . .
Cl8W Cl 1.00744(18) 0.63123(11) 0.56443(19) 0.0838(11) Uani 1 1 d . . .
Cl9W Cl 0.8689(2) 0.61608(8) 0.45152(16) 0.0743(10) Uani 1 1 d . . .
Mn1 Mn 1.05777(6) 0.61305(3) 0.25634(7) 0.0194(3) Uani 1 1 d . . .
Au1 Au 0.872280(16) 0.655026(8) 0.261529(17) 0.01696(9) Uani 1 1 d . D .
P1 P 0.84036(12) 0.71650(5) 0.28376(13) 0.0215(5) Uani 1 1 d . . .
P2 P 1.06808(11) 0.57945(6) 0.14696(12) 0.0224(5) Uani 1 1 d . . .
P3 P 1.13653(11) 0.56623(6) 0.32730(12) 0.0220(5) Uani 1 1 d . . .
N1 N 0.8487(3) 0.56997(17) 0.2448(4) 0.0181(14) Uani 1 1 d . D .
C2 C 0.8984(4) 0.5990(2) 0.2507(4) 0.0178(17) Uani 1 1 d . . .
N3 N 0.9629(3) 0.58295(17) 0.2564(4) 0.0209(15) Uani 1 1 d . D .
C4 C 0.9532(4) 0.5435(2) 0.2572(4) 0.0203(18) Uani 1 1 d . . .
H4 H 0.9908 0.5251 0.2624 0.024 Uiso 1 1 calc R D .
C5 C 0.8844(4) 0.5353(2) 0.2498(4) 0.0214(18) Uani 1 1 d . D .
H5 H 0.8637 0.5104 0.2482 0.026 Uiso 1 1 calc R . .
C6 C 0.7734(4) 0.5749(2) 0.2373(4) 0.0196(18) Uani 1 1 d . . .
C7 C 0.7437(5) 0.5566(2) 0.2911(5) 0.030(2) Uani 1 1 d . D .
H7 H 0.7729 0.5410 0.3322 0.036 Uiso 1 1 calc R . .
C8 C 0.6698(5) 0.5622(3) 0.2822(5) 0.036(2) Uani 1 1 d . . .
H8 H 0.6483 0.5498 0.3178 0.044 Uiso 1 1 calc R D .
C9 C 0.6268(5) 0.5850(2) 0.2235(5) 0.034(2) Uani 1 1 d . D .
H9 H 0.5767 0.5889 0.2190 0.040 Uiso 1 1 calc R . .
C10 C 0.6583(5) 0.6019(2) 0.1719(5) 0.032(2) Uani 1 1 d . . .
H10 H 0.6292 0.6174 0.1306 0.038 Uiso 1 1 calc R D .
C11 C 0.7313(4) 0.5971(2) 0.1779(5) 0.028(2) Uani 1 1 d . D .
H11 H 0.7519 0.6091 0.1412 0.033 Uiso 1 1 calc R . .
C12 C 0.9868(4) 0.5528(2) 0.0959(4) 0.0211(18) Uani 1 1 d . . .
C13 C 0.9854(5) 0.5131(2) 0.0879(5) 0.029(2) Uani 1 1 d . . .
H13 H 1.0294 0.4989 0.1056 0.035 Uiso 1 1 calc R . .
C14 C 0.9208(5) 0.4943(2) 0.0546(5) 0.032(2) Uani 1 1 d . . .
H14 H 0.9206 0.4671 0.0492 0.038 Uiso 1 1 calc R . .
C15 C 0.8562(5) 0.5145(2) 0.0288(5) 0.032(2) Uani 1 1 d . . .
H15 H 0.8116 0.5012 0.0069 0.039 Uiso 1 1 calc R . .
C16 C 0.8564(5) 0.5530(2) 0.0346(5) 0.034(2) Uani 1 1 d . . .
H16 H 0.8122 0.5670 0.0159 0.041 Uiso 1 1 calc R . .
C17 C 0.9209(4) 0.5722(2) 0.0677(5) 0.0233(18) Uani 1 1 d . . .
H17 H 0.9204 0.5994 0.0714 0.028 Uiso 1 1 calc R . .
C18 C 1.0930(4) 0.6066(2) 0.0705(5) 0.0255(19) Uani 1 1 d . . .
C19 C 1.1598(5) 0.6276(3) 0.0920(5) 0.036(2) Uani 1 1 d . . .
H19 H 1.1888 0.6281 0.1455 0.044 Uiso 1 1 calc R . .
C20 C 1.1828(5) 0.6475(3) 0.0348(6) 0.044(3) Uani 1 1 d . . .
H20 H 1.2272 0.6616 0.0497 0.053 Uiso 1 1 calc R . .
C21 C 1.1417(5) 0.6468(3) -0.0430(6) 0.040(2) Uani 1 1 d . . .
H21 H 1.1576 0.6599 -0.0821 0.048 Uiso 1 1 calc R . .
C22 C 1.0768(5) 0.6266(2) -0.0633(5) 0.030(2) Uani 1 1 d . . .
H22 H 1.0482 0.6263 -0.1170 0.036 Uiso 1 1 calc R . .
C23 C 1.0519(4) 0.6068(2) -0.0081(5) 0.0256(19) Uani 1 1 d . . .
H23 H 1.0068 0.5935 -0.0242 0.031 Uiso 1 1 calc R . .
C24 C 1.2256(4) 0.5867(2) 0.3759(5) 0.0248(19) Uani 1 1 d . . .
C25 C 1.2851(5) 0.5839(2) 0.3453(5) 0.031(2) Uani 1 1 d . . .
H25 H 1.2813 0.5682 0.3004 0.038 Uiso 1 1 calc R . .
C26 C 1.3494(5) 0.6035(3) 0.3797(5) 0.034(2) Uani 1 1 d . . .
H26 H 1.3896 0.6014 0.3587 0.041 Uiso 1 1 calc R . .
C27 C 1.3538(5) 0.6256(3) 0.4428(6) 0.042(3) Uani 1 1 d . . .
H27 H 1.3978 0.6392 0.4658 0.050 Uiso 1 1 calc R . .
C28 C 1.2953(5) 0.6297(3) 0.4773(5) 0.040(2) Uani 1 1 d . . .
H28 H 1.3002 0.6454 0.5223 0.047 Uiso 1 1 calc R . .
C29 C 1.2315(5) 0.6100(2) 0.4429(5) 0.031(2) Uani 1 1 d . . .
H29 H 1.1916 0.6121 0.4644 0.037 Uiso 1 1 calc R . .
C30 C 1.1194(4) 0.5389(2) 0.4081(5) 0.0259(19) Uani 1 1 d . . .
C31 C 1.1625(5) 0.5066(2) 0.4369(5) 0.033(2) Uani 1 1 d . . .
H31 H 1.1960 0.4978 0.4102 0.040 Uiso 1 1 calc R . .
C32 C 1.1574(5) 0.4874(3) 0.5027(5) 0.040(2) Uani 1 1 d . . .
H32 H 1.1869 0.4655 0.5217 0.048 Uiso 1 1 calc R . .
C33 C 1.1080(5) 0.5006(3) 0.5411(5) 0.042(3) Uani 1 1 d . . .
H33 H 1.1042 0.4877 0.5871 0.050 Uiso 1 1 calc R . .
C34 C 1.0652(5) 0.5318(3) 0.5133(5) 0.045(3) Uani 1 1 d . . .
H34 H 1.0316 0.5403 0.5402 0.054 Uiso 1 1 calc R . .
C35 C 1.0698(5) 0.5513(3) 0.4467(5) 0.035(2) Uani 1 1 d . . .
H35 H 1.0394 0.5729 0.4276 0.042 Uiso 1 1 calc R . .
C36A C 0.8237(12) 0.7465(7) 0.1960(12) 0.0319(9) Uani 0.498(8) 1 d PD D 1
C37A C 0.8578(10) 0.7411(4) 0.1416(10) 0.0319(9) Uani 0.498(8) 1 d PD D 1
H37A H 0.8938 0.7216 0.1490 0.038 Uiso 0.498(8) 1 calc PR D 1
C38A C 0.8417(10) 0.7635(4) 0.0735(10) 0.0319(9) Uani 0.498(8) 1 d PD D 1
H38A H 0.8657 0.7581 0.0347 0.038 Uiso 0.498(8) 1 calc PR D 1
C39A C 0.7937(9) 0.7922(5) 0.0607(10) 0.0319(9) Uani 0.498(8) 1 d PD D 1
H39A H 0.7735 0.8033 0.0101 0.038 Uiso 0.498(8) 1 calc PR D 1
C40A C 0.7752(10) 0.8050(4) 0.1291(10) 0.0319(9) Uani 0.498(8) 1 d PD D 1
H40A H 0.7560 0.8301 0.1296 0.038 Uiso 0.498(8) 1 calc PR D 1
C41A C 0.7846(10) 0.7815(4) 0.1954(10) 0.0319(9) Uani 0.498(8) 1 d PD D 1
H41A H 0.7660 0.7884 0.2378 0.038 Uiso 0.498(8) 1 calc PR D 1
C42A C 0.9041(16) 0.7421(5) 0.3581(13) 0.0319(9) Uani 0.498(8) 1 d PD D 1
C43A C 0.9126(11) 0.7822(5) 0.3510(11) 0.0319(9) Uani 0.498(8) 1 d PD D 1
H43A H 0.8840 0.7959 0.3065 0.038 Uiso 0.498(8) 1 calc PR D 1
C44A C 0.9638(10) 0.8004(5) 0.4109(11) 0.0319(9) Uani 0.498(8) 1 d PD D 1
H44A H 0.9705 0.8273 0.4076 0.038 Uiso 0.498(8) 1 calc PR D 1
C45A C 1.0051(10) 0.7809(5) 0.4747(11) 0.0319(9) Uani 0.498(8) 1 d PD D 1
H45A H 1.0397 0.7942 0.5155 0.038 Uiso 0.498(8) 1 calc PR D 1
C46A C 0.9967(10) 0.7415(4) 0.4803(11) 0.0319(9) Uani 0.498(8) 1 d PD D 1
H46A H 1.0251 0.7279 0.5252 0.038 Uiso 0.498(8) 1 calc PR D 1
C47A C 0.9469(11) 0.7223(5) 0.4202(11) 0.0319(9) Uani 0.498(8) 1 d PD D 1
H47A H 0.9425 0.6952 0.4224 0.038 Uiso 0.498(8) 1 calc PR D 1
C48A C 0.6319(11) 0.7145(5) 0.3627(11) 0.0319(9) Uani 0.498(8) 1 d PD D 1
H48A H 0.5899 0.7133 0.3809 0.038 Uiso 0.498(8) 1 calc PR D 1
C49A C 0.6497(10) 0.6843(5) 0.3259(11) 0.0319(9) Uani 0.498(8) 1 d PD D 1
H49A H 0.6189 0.6624 0.3154 0.038 Uiso 0.498(8) 1 calc PR D 1
C50A C 0.7129(10) 0.6845(6) 0.3028(12) 0.0319(9) Uani 0.498(8) 1 d PD D 1
H50A H 0.7262 0.6622 0.2792 0.038 Uiso 0.498(8) 1 calc PR D 1
C36B C 0.8266(12) 0.7497(7) 0.2018(11) 0.0319(9) Uani 0.502(8) 1 d PD D 2
C37B C 0.8780(9) 0.7534(5) 0.1654(10) 0.0319(9) Uani 0.502(8) 1 d PD D 2
H37B H 0.9220 0.7394 0.1856 0.038 Uiso 0.502(8) 1 calc PR D 2
C38B C 0.8713(9) 0.7767(5) 0.0992(10) 0.0319(9) Uani 0.502(8) 1 d PD D 2
H38B H 0.9077 0.7770 0.0724 0.038 Uiso 0.502(8) 1 calc PR D 2
C39B C 0.8124(8) 0.7982(5) 0.0755(11) 0.0319(9) Uani 0.502(8) 1 d PD D 2
H39B H 0.8122 0.8193 0.0413 0.038 Uiso 0.502(8) 1 calc PR D 2
C40B C 0.7484(9) 0.7906(5) 0.0998(10) 0.0319(9) Uani 0.502(8) 1 d PD D 2
H40B H 0.7029 0.8020 0.0729 0.038 Uiso 0.502(8) 1 calc PR D 2
C41B C 0.7546(9) 0.7658(4) 0.1648(10) 0.0319(9) Uani 0.502(8) 1 d PD D 2
H41B H 0.7140 0.7599 0.1833 0.038 Uiso 0.502(8) 1 calc PR D 2
C42B C 0.9101(15) 0.7374(5) 0.3691(12) 0.0319(9) Uani 0.502(8) 1 d PD D 2
C43B C 0.9262(11) 0.7770(5) 0.3758(11) 0.0319(9) Uani 0.502(8) 1 d PD D 2
H43B H 0.9024 0.7938 0.3340 0.038 Uiso 0.502(8) 1 calc PR D 2
C44B C 0.9759(10) 0.7917(5) 0.4422(11) 0.0319(9) Uani 0.502(8) 1 d PD D 2
H44B H 0.9867 0.8183 0.4456 0.038 Uiso 0.502(8) 1 calc PR D 2
C45B C 1.0091(9) 0.7680(5) 0.5024(11) 0.0319(9) Uani 0.502(8) 1 d PD D 2
H45B H 1.0437 0.7781 0.5479 0.038 Uiso 0.502(8) 1 calc PR D 2
C46B C 0.9931(10) 0.7291(5) 0.4981(10) 0.0319(9) Uani 0.502(8) 1 d PD D 2
H46B H 1.0154 0.7129 0.5415 0.038 Uiso 0.502(8) 1 calc PR D 2
C47B C 0.9446(11) 0.7136(5) 0.4311(11) 0.0319(9) Uani 0.502(8) 1 d PD D 2
H47B H 0.9353 0.6868 0.4278 0.038 Uiso 0.502(8) 1 calc PR D 2
C48B C 0.6226(11) 0.7243(5) 0.3371(11) 0.0319(9) Uani 0.502(8) 1 d PD D 2
H48B H 0.5744 0.7279 0.3404 0.038 Uiso 0.502(8) 1 calc PR D 2
C49B C 0.6367(9) 0.6949(5) 0.2950(11) 0.0319(9) Uani 0.502(8) 1 d PD D 2
H49B H 0.6008 0.6756 0.2755 0.038 Uiso 0.502(8) 1 calc PR D 2
C50B C 0.7039(10) 0.6925(5) 0.2800(12) 0.0319(9) Uani 0.502(8) 1 d PD D 2
H50B H 0.7121 0.6731 0.2457 0.038 Uiso 0.502(8) 1 calc PR D 2
C51 C 0.7577(4) 0.7176(2) 0.3140(5) 0.0231(18) Uani 1 1 d . D .
C52 C 0.7417(5) 0.7477(2) 0.3560(5) 0.029(2) Uani 1 1 d . . .
H52 H 0.7760 0.7679 0.3724 0.035 Uiso 1 1 calc R D .
C53 C 0.6762(5) 0.7493(3) 0.3753(5) 0.042(2) Uani 1 1 d . D .
H53 H 0.6612 0.7721 0.3958 0.051 Uiso 1 1 calc R E 1
C54 C 1.0537(4) 0.6378(2) 0.3470(5) 0.0259(19) Uani 1 1 d . . .
C55 C 1.0056(4) 0.6488(2) 0.1871(5) 0.0219(18) Uani 1 1 d . . .
C56 C 1.1365(5) 0.6425(2) 0.2622(5) 0.029(2) Uani 1 1 d . . .
O57 O 1.0556(3) 0.65509(17) 0.4021(4) 0.0390(16) Uani 1 1 d . . .
O58 O 0.9800(3) 0.67186(16) 0.1419(3) 0.0276(13) Uani 1 1 d . . .
O59 O 1.1842(3) 0.66341(17) 0.2673(4) 0.0348(15) Uani 1 1 d . . .
C60 C 1.1446(5) 0.5458(2) 0.1790(5) 0.032(2) Uani 1 1 d . . .
H60A H 1.1384 0.5250 0.1395 0.038 Uiso 1 1 calc R . .
H60B H 1.1905 0.5595 0.1815 0.038 Uiso 1 1 calc R . .
C61 C 1.1502(5) 0.5283(2) 0.2595(5) 0.030(2) Uani 1 1 d . . .
H61A H 1.1987 0.5164 0.2814 0.036 Uiso 1 1 calc R . .
H61B H 1.1128 0.5080 0.2540 0.036 Uiso 1 1 calc R . .
Au1' Au 0.659516(16) 0.348195(8) 0.273198(18) 0.02005(9) Uani 1 1 d . F .
Mn1' Mn 0.45780(6) 0.37712(3) 0.24843(7) 0.0194(3) Uani 1 1 d . . .
P1' P 0.71848(12) 0.29104(6) 0.30720(13) 0.0224(5) Uani 1 1 d . . .
N1' N 0.6490(3) 0.43163(18) 0.2316(4) 0.0238(16) Uani 1 1 d . F .
C2' C 0.6110(4) 0.4005(2) 0.2446(5) 0.0215(18) Uani 1 1 d . . .
N3' N 0.5428(3) 0.41120(17) 0.2371(4) 0.0210(15) Uani 1 1 d . F .
C4' C 0.5393(4) 0.4504(2) 0.2190(5) 0.030(2) Uani 1 1 d . . .
H4' H 0.4970 0.4659 0.2108 0.036 Uiso 1 1 calc R F .
C5' C 0.6041(4) 0.4631(2) 0.2151(5) 0.028(2) Uani 1 1 d . F .
H5' H 0.6163 0.4884 0.2033 0.034 Uiso 1 1 calc R . .
C6' C 0.7222(5) 0.4307(2) 0.2274(6) 0.028(2) Uani 1 1 d . . .
C7' C 0.7803(5) 0.4295(2) 0.2940(6) 0.041(2) Uani 1 1 d . F .
H7' H 0.7730 0.4293 0.3449 0.050 Uiso 1 1 calc R . .
C8' C 0.8524(5) 0.4284(3) 0.2856(7) 0.052(3) Uani 1 1 d . . .
H8' H 0.8940 0.4267 0.3303 0.062 Uiso 1 1 calc R F .
C9' C 0.8588(6) 0.4300(3) 0.2119(8) 0.052(3) Uani 1 1 d . F .
H9' H 0.9068 0.4305 0.2069 0.062 Uiso 1 1 calc R . .
C10' C 0.8030(6) 0.4312(3) 0.1443(8) 0.056(3) Uani 1 1 d . . .
H10' H 0.8112 0.4313 0.0939 0.067 Uiso 1 1 calc R F .
C11' C 0.7327(5) 0.4320(2) 0.1529(7) 0.046(3) Uani 1 1 d . F .
H11' H 0.6917 0.4336 0.1074 0.056 Uiso 1 1 calc R . .
P2'A P 0.4159(4) 0.4203(2) 0.3303(4) 0.0221(4) Uani 0.413(5) 1 d P F 1
P3'A P 0.3748(9) 0.4092(3) 0.1466(9) 0.0221(4) Uani 0.413(5) 1 d P F 1
C12' C 0.4810(9) 0.4589(5) 0.3786(12) 0.0221(4) Uani 0.413(5) 1 d PD F 1
C13' C 0.5495(9) 0.4467(5) 0.4201(10) 0.0221(4) Uani 0.413(5) 1 d PD F 1
H13' H 0.5618 0.4202 0.4235 0.027 Uiso 0.413(5) 1 calc PR F 1
C14' C 0.6005(10) 0.4745(4) 0.4574(11) 0.0221(4) Uani 0.413(5) 1 d PD F 1
H14' H 0.6479 0.4669 0.4877 0.027 Uiso 0.413(5) 1 calc PR F 1
C15' C 0.5822(11) 0.5133(5) 0.4503(11) 0.0221(4) Uani 0.413(5) 1 d PD F 1
H15' H 0.6168 0.5321 0.4760 0.027 Uiso 0.413(5) 1 calc PR F 1
C16' C 0.5132(10) 0.5244(5) 0.4054(12) 0.0221(4) Uani 0.413(5) 1 d PD F 1
H16' H 0.5022 0.5509 0.3970 0.027 Uiso 0.413(5) 1 calc PR F 1
C17' C 0.4596(10) 0.4973(5) 0.3725(12) 0.0221(4) Uani 0.413(5) 1 d PD F 1
H17' H 0.4108 0.5047 0.3470 0.027 Uiso 0.413(5) 1 calc PR F 1
C18' C 0.3832(9) 0.4019(6) 0.4105(11) 0.0221(4) Uani 0.413(5) 1 d PD F 1
C19' C 0.4285(9) 0.3803(5) 0.4706(10) 0.0221(4) Uani 0.413(5) 1 d PD F 1
H19' H 0.4767 0.3746 0.4695 0.027 Uiso 0.413(5) 1 calc PR F 1
C20' C 0.4048(9) 0.3672(6) 0.5310(10) 0.0221(4) Uani 0.413(5) 1 d PD F 1
H20' H 0.4379 0.3533 0.5723 0.027 Uiso 0.413(5) 1 calc PR F 1
C21' C 0.3360(9) 0.3730(6) 0.5352(11) 0.0221(4) Uani 0.413(5) 1 d PD F 1
H21' H 0.3198 0.3630 0.5771 0.027 Uiso 0.413(5) 1 calc PR F 1
C22' C 0.2922(9) 0.3939(6) 0.4763(12) 0.0221(4) Uani 0.413(5) 1 d PD F 1
H22' H 0.2442 0.3990 0.4786 0.027 Uiso 0.413(5) 1 calc PR F 1
C23' C 0.3118(9) 0.4084(6) 0.4130(11) 0.0221(4) Uani 0.413(5) 1 d PD F 1
H23' H 0.2780 0.4222 0.3724 0.027 Uiso 0.413(5) 1 calc PR F 1
C24' C 0.2961(9) 0.3826(6) 0.0927(11) 0.0221(4) Uani 0.413(5) 1 d PD F 1
C25' C 0.2328(9) 0.3806(5) 0.1129(11) 0.0221(4) Uani 0.413(5) 1 d PD F 1
H25' H 0.2280 0.3951 0.1566 0.027 Uiso 0.413(5) 1 calc PR F 1
C26' C 0.1748(9) 0.3577(5) 0.0710(10) 0.0221(4) Uani 0.413(5) 1 d PD F 1
H26' H 0.1297 0.3578 0.0833 0.027 Uiso 0.413(5) 1 calc PR F 1
C27' C 0.1852(11) 0.3342(6) 0.0089(11) 0.0221(4) Uani 0.413(5) 1 d PD F 1
H27' H 0.1499 0.3153 -0.0147 0.027 Uiso 0.413(5) 1 calc PR F 1
C28' C 0.2433(9) 0.3387(5) -0.0156(10) 0.0221(4) Uani 0.413(5) 1 d PD F 1
H28' H 0.2458 0.3263 -0.0626 0.027 Uiso 0.413(5) 1 calc PR F 1
C29' C 0.3014(9) 0.3616(5) 0.0271(10) 0.0221(4) Uani 0.413(5) 1 d PD F 1
H29' H 0.3447 0.3628 0.0114 0.027 Uiso 0.413(5) 1 calc PR F 1
P2'B P 0.4315(2) 0.42741(14) 0.3185(3) 0.0221(4) Uani 0.587(5) 1 d P F 2
P3'B P 0.3728(6) 0.4046(2) 0.1407(6) 0.0221(4) Uani 0.587(5) 1 d P F 2
C12B C 0.5039(7) 0.4589(4) 0.3750(8) 0.0221(4) Uani 0.587(5) 1 d PD F 2
C13B C 0.5736(7) 0.4446(4) 0.4063(8) 0.0221(4) Uani 0.587(5) 1 d PD F 2
H13B H 0.5838 0.4184 0.3985 0.027 Uiso 0.587(5) 1 calc PR F 2
C14B C 0.6285(7) 0.4686(3) 0.4491(8) 0.0221(4) Uani 0.587(5) 1 d PD F 2
H14B H 0.6759 0.4586 0.4724 0.027 Uiso 0.587(5) 1 calc PR F 2
C15B C 0.6147(8) 0.5068(3) 0.4580(8) 0.0221(4) Uani 0.587(5) 1 d PD F 2
H15B H 0.6529 0.5233 0.4860 0.027 Uiso 0.587(5) 1 calc PR F 2
C16B C 0.5451(8) 0.5211(4) 0.4261(9) 0.0221(4) Uani 0.587(5) 1 d PD F 2
H16B H 0.5357 0.5475 0.4331 0.027 Uiso 0.587(5) 1 calc PR F 2
C17B C 0.4882(7) 0.4975(3) 0.3838(9) 0.0221(4) Uani 0.587(5) 1 d PD F 2
H17B H 0.4405 0.5073 0.3618 0.027 Uiso 0.587(5) 1 calc PR F 2
C18B C 0.3881(7) 0.4118(4) 0.3934(8) 0.0221(4) Uani 0.587(5) 1 d PD F 2
C19B C 0.4305(7) 0.3969(4) 0.4658(7) 0.0221(4) Uani 0.587(5) 1 d PD F 2
H19B H 0.4819 0.3953 0.4761 0.027 Uiso 0.587(5) 1 calc PR F 2
C20B C 0.3989(6) 0.3848(4) 0.5218(8) 0.0221(4) Uani 0.587(5) 1 d PD F 2
H20B H 0.4284 0.3742 0.5698 0.027 Uiso 0.587(5) 1 calc PR F 2
C21B C 0.3250(7) 0.3878(4) 0.5092(8) 0.0221(4) Uani 0.587(5) 1 d PD F 2
H21B H 0.3029 0.3787 0.5473 0.027 Uiso 0.587(5) 1 calc PR F 2
C22B C 0.2841(7) 0.4042(4) 0.4409(9) 0.0221(4) Uani 0.587(5) 1 d PD F 2
H22B H 0.2333 0.4071 0.4331 0.027 Uiso 0.587(5) 1 calc PR F 2
C23B C 0.3130(7) 0.4168(4) 0.3823(8) 0.0221(4) Uani 0.587(5) 1 d PD F 2
H23B H 0.2830 0.4285 0.3358 0.027 Uiso 0.587(5) 1 calc PR F 2
C24B C 0.3065(7) 0.3712(4) 0.0771(8) 0.0221(4) Uani 0.587(5) 1 d PD F 2
C25B C 0.2379(6) 0.3655(4) 0.0832(8) 0.0221(4) Uani 0.587(5) 1 d PD F 2
H25B H 0.2247 0.3781 0.1246 0.027 Uiso 0.587(5) 1 calc PR F 2
C26B C 0.1858(8) 0.3421(4) 0.0318(8) 0.0221(4) Uani 0.587(5) 1 d PD F 2
H26B H 0.1368 0.3404 0.0336 0.027 Uiso 0.587(5) 1 calc PR F 2
C27B C 0.2121(7) 0.3211(4) -0.0236(8) 0.0221(4) Uani 0.587(5) 1 d PD F 2
H27B H 0.1801 0.3033 -0.0569 0.027 Uiso 0.587(5) 1 calc PR F 2
C28B C 0.2792(7) 0.3250(4) -0.0316(7) 0.0221(4) Uani 0.587(5) 1 d PD F 2
H28B H 0.2930 0.3109 -0.0709 0.027 Uiso 0.587(5) 1 calc PR F 2
C29B C 0.3289(3) 0.35016(15) 0.0186(3) 0.0221(4) Uani 0.587(5) 1 d PD F 2
H29B H 0.3767 0.3531 0.0138 0.027 Uiso 0.587(5) 1 calc PR F 2
C30' C 0.4040(3) 0.43087(15) 0.0668(3) 0.0217(18) Uani 1 1 d R . .
C31' C 0.3655(3) 0.46194(15) 0.0254(3) 0.0273(19) Uani 1 1 d R F .
H31' H 0.3233 0.4713 0.0372 0.033 Uiso 1 1 d R . .
C32' C 0.3890(5) 0.4791(2) -0.0330(5) 0.032(2) Uani 1 1 d . . .
H32' H 0.3626 0.5002 -0.0614 0.038 Uiso 1 1 calc R F .
C33' C 0.4508(5) 0.4659(2) -0.0510(5) 0.035(2) Uani 1 1 d . F .
H33' H 0.4667 0.4782 -0.0910 0.042 Uiso 1 1 calc R . .
C34' C 0.4894(4) 0.4344(2) -0.0100(5) 0.027(2) Uani 1 1 d . . .
H34' H 0.5313 0.4250 -0.0224 0.033 Uiso 1 1 calc R F .
C35' C 0.4657(4) 0.4172(2) 0.0490(5) 0.0239(19) Uani 1 1 d . F .
H35' H 0.4917 0.3959 0.0773 0.029 Uiso 1 1 calc R . .
C36' C 0.7383(5) 0.2796(2) 0.4106(5) 0.029(2) Uani 1 1 d . . .
C37' C 0.6797(6) 0.2714(3) 0.4408(6) 0.050(3) Uani 1 1 d . . .
H37' H 0.6313 0.2717 0.4066 0.061 Uiso 1 1 calc R . .
C38' C 0.6916(7) 0.2630(3) 0.5187(7) 0.063(3) Uani 1 1 d . . .
H38' H 0.6518 0.2567 0.5382 0.075 Uiso 1 1 calc R . .
C39' C 0.7614(7) 0.2635(3) 0.5693(6) 0.063(3) Uani 1 1 d . . .
H39' H 0.7689 0.2581 0.6237 0.076 Uiso 1 1 calc R . .
C40' C 0.8195(6) 0.2715(3) 0.5428(6) 0.055(3) Uani 1 1 d . . .
H40' H 0.8676 0.2715 0.5777 0.066 Uiso 1 1 calc R . .
C41' C 0.8062(5) 0.2798(3) 0.4617(5) 0.040(2) Uani 1 1 d . . .
H41' H 0.8463 0.2858 0.4425 0.048 Uiso 1 1 calc R . .
C42' C 0.8053(4) 0.2899(2) 0.2864(4) 0.0199(17) Uani 1 1 d . . .
C43' C 0.8352(4) 0.3238(2) 0.2681(5) 0.029(2) Uani 1 1 d . . .
H43' H 0.8095 0.3473 0.2662 0.034 Uiso 1 1 calc R . .
C44' C 0.9016(5) 0.3236(3) 0.2527(5) 0.040(2) Uani 1 1 d . . .
H44' H 0.9219 0.3470 0.2415 0.048 Uiso 1 1 calc R . .
C45' C 0.9385(5) 0.2900(3) 0.2535(6) 0.040(2) Uani 1 1 d . . .
H45' H 0.9844 0.2903 0.2429 0.048 Uiso 1 1 calc R . .
C46' C 0.9100(5) 0.2557(3) 0.2693(6) 0.045(3) Uani 1 1 d . . .
H46' H 0.9354 0.2324 0.2684 0.054 Uiso 1 1 calc R . .
C47' C 0.8430(5) 0.2554(2) 0.2870(5) 0.032(2) Uani 1 1 d . . .
H47' H 0.8235 0.2319 0.2992 0.039 Uiso 1 1 calc R . .
C48' C 0.6652(5) 0.2501(2) 0.2574(5) 0.030(2) Uani 1 1 d . . .
C49' C 0.6136(5) 0.2566(3) 0.1859(5) 0.034(2) Uani 1 1 d . . .
H49' H 0.6070 0.2817 0.1638 0.040 Uiso 1 1 calc R . .
C50' C 0.5702(5) 0.2256(3) 0.1454(6) 0.044(3) Uani 1 1 d . . .
H50' H 0.5344 0.2299 0.0964 0.053 Uiso 1 1 calc R . .
C51' C 0.5801(6) 0.1898(3) 0.1770(7) 0.052(3) Uani 1 1 d . . .
H51' H 0.5502 0.1693 0.1504 0.062 Uiso 1 1 calc R . .
C52' C 0.6316(6) 0.1831(3) 0.2456(8) 0.057(3) Uani 1 1 d . . .
H52' H 0.6383 0.1576 0.2658 0.068 Uiso 1 1 calc R . .
C53' C 0.6760(5) 0.2128(2) 0.2884(6) 0.045(3) Uani 1 1 d . . .
H53' H 0.7122 0.2076 0.3367 0.054 Uiso 1 1 calc R . .
C54' C 0.4754(4) 0.3411(2) 0.1821(5) 0.0246(19) Uani 1 1 d . F .
C55' C 0.5169(4) 0.3527(2) 0.3349(5) 0.0226(18) Uani 1 1 d . F .
C56' C 0.3838(5) 0.3486(2) 0.2602(5) 0.026(2) Uani 1 1 d . F .
O57' O 0.4797(3) 0.31622(16) 0.1403(3) 0.0340(15) Uani 1 1 d . . .
O58' O 0.5494(3) 0.33592(17) 0.3890(4) 0.0351(15) Uani 1 1 d . . .
O59' O 0.3374(3) 0.32956(17) 0.2677(4) 0.0357(15) Uani 1 1 d . . .
C60' C 0.3160(10) 0.4357(5) 0.1810(11) 0.031(3) Uani 0.587(5) 1 d P F 2
H60C H 0.2877 0.4534 0.1396 0.037 Uiso 0.587(5) 1 calc PR F 2
H60D H 0.2812 0.4201 0.1998 0.037 Uiso 0.587(5) 1 calc PR F 2
C61' C 0.3648(8) 0.4589(4) 0.2499(9) 0.031(3) Uani 0.587(5) 1 d P F 2
H61E H 0.3342 0.4719 0.2786 0.037 Uiso 0.587(5) 1 calc PR F 2
H61F H 0.3910 0.4789 0.2290 0.037 Uiso 0.587(5) 1 calc PR F 2
C60B C 0.3322(15) 0.4517(7) 0.1879(17) 0.031(3) Uani 0.413(5) 1 d P F 1
H60E H 0.3617 0.4751 0.1888 0.037 Uiso 0.413(5) 1 calc PR F 1
H60F H 0.2824 0.4566 0.1531 0.037 Uiso 0.413(5) 1 calc PR F 1
C61B C 0.3289(12) 0.4431(6) 0.2690(12) 0.031(3) Uani 0.413(5) 1 d P F 1
H61C H 0.2876 0.4256 0.2662 0.037 Uiso 0.413(5) 1 calc PR F 1
H61D H 0.3203 0.4672 0.2946 0.037 Uiso 0.413(5) 1 calc PR F 1
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'
Cl Cl 0.1484 0.1585 '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
F6W P1W F2W 97.2(4) . . ?
F6W P1W F4W 92.4(4) . . ?
F2W P1W F4W 170.2(4) . . ?
F6W P1W F1W 88.7(3) . . ?
F2W P1W F1W 89.6(3) . . ?
F4W P1W F1W 88.5(3) . . ?
F6W P1W F3W 91.0(3) . . ?
F2W P1W F3W 89.6(3) . . ?
F4W P1W F3W 92.4(3) . . ?
F1W P1W F3W 179.1(4) . . ?
F6W P1W F5W 175.4(4) . . ?
F2W P1W F5W 87.3(3) . . ?
F4W P1W F5W 83.1(3) . . ?
F1W P1W F5W 90.3(3) . . ?
F3W P1W F5W 90.1(3) . . ?
F4WB P2W F1WA 113.7(9) . . ?
F4WB P2W F4WA 152.2(9) . . ?
F1WA P2W F4WA 92.9(5) . . ?
F4WB P2W F1WB 111.0(10) . . ?
F1WA P2W F1WB 135.3(8) . . ?
F4WB P2W F8W 96.7(9) . . ?
F1WA P2W F8W 91.2(5) . . ?
F4WA P2W F8W 90.7(4) . . ?
F1WB P2W F8W 86.3(7) . . ?
F4WB P2W F7W 84.4(9) . . ?
F1WA P2W F7W 89.2(5) . . ?
F4WA P2W F7W 87.9(4) . . ?
F1WB P2W F7W 92.5(7) . . ?
F8W P2W F7W 178.6(4) . . ?
F4WB P2W F2WA 61.6(8) . . ?
F1WA P2W F2WA 175.0(5) . . ?
F4WA P2W F2WA 91.5(4) . . ?
F1WB P2W F2WA 49.3(7) . . ?
F8W P2W F2WA 91.1(4) . . ?
F7W P2W F2WA 88.7(4) . . ?
F1WA P2W F3WA 87.6(4) . . ?
F4WA P2W F3WA 178.8(5) . . ?
F1WB P2W F3WA 136.9(8) . . ?
F8W P2W F3WA 90.4(4) . . ?
F7W P2W F3WA 91.0(4) . . ?
F2WA P2W F3WA 87.9(4) . . ?
F4WB P2W F2WB 98.1(10) . . ?
F4WA P2W F2WB 108.5(8) . . ?
F1WB P2W F2WB 150.9(11) . . ?
F8W P2W F2WB 91.7(9) . . ?
F7W P2W F2WB 88.9(9) . . ?
F2WA P2W F2WB 159.8(8) . . ?
F3WA P2W F2WB 72.1(8) . . ?
F4WB P2W F3WB 173.4(10) . . ?
F1WA P2W F3WB 59.7(7) . . ?
F1WB P2W F3WB 75.6(8) . . ?
F8W P2W F3WB 84.2(6) . . ?
F7W P2W F3WB 94.8(6) . . ?
F2WA P2W F3WB 125.0(6) . . ?
F3WA P2W F3WB 146.7(6) . . ?
F2WB P2W F3WB 75.3(9) . . ?
Cl5W C4W Cl6W 116.2(12) . . ?
Cl5W C4W H4W1 108.2 . . ?
Cl6W C4W H4W1 108.2 . . ?
Cl5W C4W H4W2 108.2 . . ?
Cl6W C4W H4W2 108.2 . . ?
H4W1 C4W H4W2 107.4 . . ?
Cl8W C7W Cl9W 109.6(5) . . ?
Cl8W C7W H7W1 109.8 . . ?
Cl9W C7W H7W1 109.8 . . ?
Cl8W C7W H7W2 109.8 . . ?
Cl9W C7W H7W2 109.8 . . ?
H7W1 C7W H7W2 108.2 . . ?
C56 Mn1 C55 86.5(3) . . ?
C56 Mn1 C54 86.0(4) . . ?
C55 Mn1 C54 96.5(3) . . ?
C56 Mn1 N3 174.3(3) . . ?
C55 Mn1 N3 91.9(3) . . ?
C54 Mn1 N3 88.8(3) . . ?
C56 Mn1 P2 93.6(3) . . ?
C55 Mn1 P2 87.0(2) . . ?
C54 Mn1 P2 176.5(3) . . ?
N3 Mn1 P2 91.78(18) . . ?
C56 Mn1 P3 88.0(3) . . ?
C55 Mn1 P3 169.2(2) . . ?
C54 Mn1 P3 92.4(3) . . ?
N3 Mn1 P3 94.42(18) . . ?
P2 Mn1 P3 84.17(8) . . ?
C2 Au1 P1 174.9(2) . . ?
C42A P1 C51 104.2(12) . . ?
C42A P1 C36B 100.6(12) . . ?
C51 P1 C36B 106.5(6) . . ?
C42A P1 C36A 105.0(10) . . ?
C51 P1 C36A 106.7(6) . . ?
C51 P1 C42B 103.7(11) . . ?
C36B P1 C42B 107.7(10) . . ?
C36A P1 C42B 112.1(12) . . ?
C42A P1 Au1 116.1(8) . . ?
C51 P1 Au1 111.7(3) . . ?
C36B P1 Au1 116.3(7) . . ?
C36A P1 Au1 112.3(7) . . ?
C42B P1 Au1 110.0(7) . . ?
C12 P2 C18 105.5(4) . . ?
C12 P2 C60 108.8(4) . . ?
C18 P2 C60 101.7(4) . . ?
C12 P2 Mn1 113.9(2) . . ?
C18 P2 Mn1 117.5(3) . . ?
C60 P2 Mn1 108.5(3) . . ?
C24 P3 C30 101.0(4) . . ?
C24 P3 C61 107.3(4) . . ?
C30 P3 C61 103.1(4) . . ?
C24 P3 Mn1 110.7(3) . . ?
C30 P3 Mn1 123.5(3) . . ?
C61 P3 Mn1 110.0(3) . . ?
C2 N1 C5 108.6(6) . . ?
C2 N1 C6 125.7(6) . . ?
C5 N1 C6 125.7(6) . . ?
N3 C2 N1 107.8(6) . . ?
N3 C2 Au1 129.9(6) . . ?
N1 C2 Au1 121.9(5) . . ?
C2 N3 C4 106.9(6) . . ?
C2 N3 Mn1 125.1(5) . . ?
C4 N3 Mn1 127.8(5) . . ?
C5 C4 N3 110.4(7) . . ?
C5 C4 H4 124.8 . . ?
N3 C4 H4 124.8 . . ?
C4 C5 N1 106.2(7) . . ?
C4 C5 H5 126.9 . . ?
N1 C5 H5 126.9 . . ?
C11 C6 C7 121.1(8) . . ?
C11 C6 N1 119.9(7) . . ?
C7 C6 N1 119.0(7) . . ?
C8 C7 C6 117.5(8) . . ?
C8 C7 H7 121.2 . . ?
C6 C7 H7 121.2 . . ?
C9 C8 C7 122.1(8) . . ?
C9 C8 H8 118.9 . . ?
C7 C8 H8 118.9 . . ?
C10 C9 C8 118.0(8) . . ?
C10 C9 H9 121.0 . . ?
C8 C9 H9 121.0 . . ?
C9 C10 C11 122.0(8) . . ?
C9 C10 H10 119.0 . . ?
C11 C10 H10 119.0 . . ?
C6 C11 C10 119.2(8) . . ?
C6 C11 H11 120.4 . . ?
C10 C11 H11 120.4 . . ?
C13 C12 C17 117.3(8) . . ?
C13 C12 P2 123.2(6) . . ?
C17 C12 P2 119.3(6) . . ?
C14 C13 C12 120.5(8) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C15 120.5(8) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C16 C15 C14 120.0(8) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 119.9(8) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 C12 121.8(7) . . ?
C16 C17 H17 119.1 . . ?
C12 C17 H17 119.1 . . ?
C23 C18 C19 118.1(7) . . ?
C23 C18 P2 123.5(6) . . ?
C19 C18 P2 118.4(6) . . ?
C20 C19 C18 120.4(9) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C21 C20 C19 120.4(9) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C20 C21 C22 118.8(9) . . ?
C20 C21 H21 120.6 . . ?
C22 C21 H21 120.6 . . ?
C21 C22 C23 122.4(8) . . ?
C21 C22 H22 118.8 . . ?
C23 C22 H22 118.8 . . ?
C22 C23 C18 119.8(8) . . ?
C22 C23 H23 120.1 . . ?
C18 C23 H23 120.1 . . ?
C25 C24 C29 119.3(8) . . ?
C25 C24 P3 123.1(7) . . ?
C29 C24 P3 117.3(6) . . ?
C26 C25 C24 121.0(8) . . ?
C26 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
C27 C26 C25 118.9(8) . . ?
C27 C26 H26 120.6 . . ?
C25 C26 H26 120.6 . . ?
C26 C27 C28 123.0(9) . . ?
C26 C27 H27 118.5 . . ?
C28 C27 H27 118.5 . . ?
C29 C28 C27 117.9(9) . . ?
C29 C28 H28 121.1 . . ?
C27 C28 H28 121.1 . . ?
C28 C29 C24 120.0(8) . . ?
C28 C29 H29 120.0 . . ?
C24 C29 H29 120.0 . . ?
C35 C30 C31 119.0(8) . . ?
C35 C30 P3 121.8(6) . . ?
C31 C30 P3 118.9(6) . . ?
C32 C31 C30 121.4(8) . . ?
C32 C31 H31 119.3 . . ?
C30 C31 H31 119.3 . . ?
C31 C32 C33 118.6(9) . . ?
C31 C32 H32 120.7 . . ?
C33 C32 H32 120.7 . . ?
C34 C33 C32 120.6(8) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C33 C34 C35 121.1(8) . . ?
C33 C34 H34 119.4 . . ?
C35 C34 H34 119.4 . . ?
C34 C35 C30 119.2(8) . . ?
C34 C35 H35 120.4 . . ?
C30 C35 H35 120.4 . . ?
C37A C36A C41A 119.0(15) . . ?
C37A C36A P1 122.4(13) . . ?
C41A C36A P1 117.2(12) . . ?
C36A C37A C38A 121.1(14) . . ?
C36A C37A H37A 119.5 . . ?
C38A C37A H37A 119.5 . . ?
C39A C38A C37A 122.4(14) . . ?
C39A C38A H38A 118.8 . . ?
C37A C38A H38A 118.8 . . ?
C38A C39A C40A 114.8(14) . . ?
C38A C39A H39A 122.6 . . ?
C40A C39A H39A 122.6 . . ?
C41A C40A C39A 121.6(14) . . ?
C41A C40A H40A 119.2 . . ?
C39A C40A H40A 119.2 . . ?
C40A C41A C36A 116.4(13) . . ?
C40A C41A H41A 121.8 . . ?
C36A C41A H41A 121.8 . . ?
C47A C42A C43A 121.0(14) . . ?
C47A C42A P1 118.4(12) . . ?
C43A C42A P1 120.5(13) . . ?
C44A C43A C42A 117.6(15) . . ?
C44A C43A H43A 121.2 . . ?
C42A C43A H43A 121.2 . . ?
C45A C44A C43A 121.6(14) . . ?
C45A C44A H44A 119.2 . . ?
C43A C44A H44A 119.2 . . ?
C44A C45A C46A 120.1(15) . . ?
C44A C45A H45A 119.9 . . ?
C46A C45A H45A 119.9 . . ?
C47A C46A C45A 119.5(16) . . ?
C47A C46A H46A 120.3 . . ?
C45A C46A H46A 120.3 . . ?
C42A C47A C46A 120.1(14) . . ?
C42A C47A H47A 119.9 . . ?
C46A C47A H47A 119.9 . . ?
C49A C48A C53 120.6(15) . . ?
C49A C48A H48A 119.7 . . ?
C53 C48A H48A 119.7 . . ?
C48A C49A C50A 120.7(16) . . ?
C48A C49A H49A 119.7 . . ?
C50A C49A H49A 119.7 . . ?
C49A C50A C51 120.6(15) . . ?
C49A C50A H50A 119.7 . . ?
C51 C50A H50A 119.7 . . ?
C37B C36B C41B 119.0(14) . . ?
C37B C36B P1 119.4(12) . . ?
C41B C36B P1 120.2(13) . . ?
C36B C37B C38B 124.0(14) . . ?
C36B C37B H37B 118.0 . . ?
C38B C37B H37B 118.0 . . ?
C39B C38B C37B 117.3(14) . . ?
C39B C38B H38B 121.4 . . ?
C37B C38B H38B 121.4 . . ?
C38B C39B C40B 121.8(14) . . ?
C38B C39B H39B 119.1 . . ?
C40B C39B H39B 119.1 . . ?
C41B C40B C39B 118.5(14) . . ?
C41B C40B H40B 120.7 . . ?
C39B C40B H40B 120.7 . . ?
C40B C41B C36B 116.4(13) . . ?
C40B C41B H41B 121.8 . . ?
C36B C41B H41B 121.8 . . ?
C47B C42B C43B 118.4(14) . . ?
C47B C42B P1 118.6(12) . . ?
C43B C42B P1 122.8(12) . . ?
C44B C43B C42B 121.0(15) . . ?
C44B C43B H43B 119.5 . . ?
C42B C43B H43B 119.5 . . ?
C45B C44B C43B 119.9(14) . . ?
C45B C44B H44B 120.1 . . ?
C43B C44B H44B 120.1 . . ?
C44B C45B C46B 120.4(15) . . ?
C44B C45B H45B 119.8 . . ?
C46B C45B H45B 119.8 . . ?
C47B C46B C45B 120.6(15) . . ?
C47B C46B H46B 119.7 . . ?
C45B C46B H46B 119.7 . . ?
C42B C47B C46B 119.7(14) . . ?
C42B C47B H47B 120.1 . . ?
C46B C47B H47B 120.1 . . ?
C49B C48B C53 121.2(16) . . ?
C49B C48B H48B 119.4 . . ?
C53 C48B H48B 119.4 . . ?
C48B C49B C50B 119.9(16) . . ?
C48B C49B H49B 120.0 . . ?
C50B C49B H49B 120.0 . . ?
C51 C50B C49B 120.3(16) . . ?
C51 C50B H50B 119.8 . . ?
C49B C50B H50B 119.8 . . ?
C50B C51 C52 118.3(10) . . ?
C52 C51 C50A 118.4(9) . . ?
C50B C51 P1 118.2(9) . . ?
C52 C51 P1 121.9(6) . . ?
C50A C51 P1 119.1(8) . . ?
C51 C52 C53 121.6(8) . . ?
C51 C52 H52 119.2 . . ?
C53 C52 H52 119.2 . . ?
C48B C53 C52 117.0(10) . . ?
C52 C53 C48A 117.0(10) . . ?
C48B C53 H53 116.8 . . ?
C52 C53 H53 121.5 . . ?
C48A C53 H53 121.5 . . ?
O57 C54 Mn1 174.2(8) . . ?
O58 C55 Mn1 172.3(7) . . ?
O59 C56 Mn1 175.1(8) . . ?
C61 C60 P2 112.3(5) . . ?
C61 C60 H60A 109.2 . . ?
P2 C60 H60A 109.2 . . ?
C61 C60 H60B 109.2 . . ?
P2 C60 H60B 109.2 . . ?
H60A C60 H60B 107.9 . . ?
C60 C61 P3 109.5(6) . . ?
C60 C61 H61A 109.8 . . ?
P3 C61 H61A 109.8 . . ?
C60 C61 H61B 109.8 . . ?
P3 C61 H61B 109.8 . . ?
H61A C61 H61B 108.2 . . ?
C2' Au1' P1' 177.5(2) . . ?
C56' Mn1' C54' 89.6(3) . . ?
C56' Mn1' C55' 88.0(4) . . ?
C54' Mn1' C55' 91.9(3) . . ?
C56' Mn1' N3' 178.4(3) . . ?
C54' Mn1' N3' 92.0(3) . . ?
C55' Mn1' N3' 91.9(3) . . ?
C56' Mn1' P2'B 93.2(3) . . ?
C54' Mn1' P2'B 172.9(3) . . ?
C55' Mn1' P2'B 94.7(3) . . ?
N3' Mn1' P2'B 85.2(2) . . ?
C56' Mn1' P3'A 88.2(5) . . ?
C54' Mn1' P3'A 92.5(4) . . ?
C55' Mn1' P3'A 174.1(5) . . ?
N3' Mn1' P3'A 91.8(5) . . ?
P2'B Mn1' P3'A 81.0(3) . . ?
C56' Mn1' P3'B 86.2(4) . . ?
C54' Mn1' P3'B 88.3(3) . . ?
C55' Mn1' P3'B 174.1(4) . . ?
N3' Mn1' P3'B 94.0(3) . . ?
P2'B Mn1' P3'B 85.3(2) . . ?
P3'A Mn1' P3'B 4.7(4) . . ?
C56' Mn1' P2'A 82.1(3) . . ?
C54' Mn1' P2'A 171.0(3) . . ?
C55' Mn1' P2'A 91.2(3) . . ?
N3' Mn1' P2'A 96.3(2) . . ?
P2'B Mn1' P2'A 11.56(16) . . ?
P3'A Mn1' P2'A 83.8(3) . . ?
P3'B Mn1' P2'A 87.7(3) . . ?
C36' P1' C42' 105.4(4) . . ?
C36' P1' C48' 104.0(4) . . ?
C42' P1' C48' 107.8(4) . . ?
C36' P1' Au1' 113.8(3) . . ?
C42' P1' Au1' 112.4(3) . . ?
C48' P1' Au1' 112.8(3) . . ?
C2' N1' C5' 109.7(6) . . ?
C2' N1' C6' 125.0(6) . . ?
C5' N1' C6' 125.0(6) . . ?
N3' C2' N1' 108.5(6) . . ?
N3' C2' Au1' 129.8(6) . . ?
N1' C2' Au1' 121.6(5) . . ?
C2' N3' C4' 106.1(6) . . ?
C2' N3' Mn1' 127.4(5) . . ?
C4' N3' Mn1' 126.5(5) . . ?
C5' C4' N3' 110.5(7) . . ?
C5' C4' H4' 124.8 . . ?
N3' C4' H4' 124.8 . . ?
C4' C5' N1' 105.2(7) . . ?
C4' C5' H5' 127.4 . . ?
N1' C5' H5' 127.4 . . ?
C7' C6' C11' 120.9(9) . . ?
C7' C6' N1' 121.5(8) . . ?
C11' C6' N1' 117.6(8) . . ?
C6' C7' C8' 118.7(10) . . ?
C6' C7' H7' 120.7 . . ?
C8' C7' H7' 120.7 . . ?
C9' C8' C7' 117.5(10) . . ?
C9' C8' H8' 121.2 . . ?
C7' C8' H8' 121.2 . . ?
C8' C9' C10' 125.9(11) . . ?
C8' C9' H9' 117.0 . . ?
C10' C9' H9' 117.0 . . ?
C9' C10' C11' 116.3(11) . . ?
C9' C10' H10' 121.9 . . ?
C11' C10' H10' 121.9 . . ?
C6' C11' C10' 120.7(10) . . ?
C6' C11' H11' 119.7 . . ?
C10' C11' H11' 119.7 . . ?
C18' P2'A C12' 103.3(10) . . ?
C18' P2'A C61B 98.6(9) . . ?
C12' P2'A C61B 108.9(9) . . ?
C18' P2'A Mn1' 120.3(7) . . ?
C12' P2'A Mn1' 115.8(6) . . ?
C61B P2'A Mn1' 108.3(7) . . ?
C24' P3'A C30' 101.7(9) . . ?
C24' P3'A C60B 102.3(13) . . ?
C30' P3'A C60B 103.5(11) . . ?
C24' P3'A Mn1' 116.7(9) . . ?
C30' P3'A Mn1' 120.3(8) . . ?
C60B P3'A Mn1' 110.1(11) . . ?
C13' C12' C17' 123.6(15) . . ?
C13' C12' P2'A 115.5(12) . . ?
C17' C12' P2'A 120.9(12) . . ?
C12' C13' C14' 117.8(15) . . ?
C12' C13' H13' 121.1 . . ?
C14' C13' H13' 121.1 . . ?
C15' C14' C13' 120.4(16) . . ?
C15' C14' H14' 119.8 . . ?
C13' C14' H14' 119.8 . . ?
C16' C15' C14' 119.7(15) . . ?
C16' C15' H15' 120.2 . . ?
C14' C15' H15' 120.2 . . ?
C15' C16' C17' 121.2(15) . . ?
C15' C16' H16' 119.4 . . ?
C17' C16' H16' 119.4 . . ?
C16' C17' C12' 116.9(15) . . ?
C16' C17' H17' 121.5 . . ?
C12' C17' H17' 121.5 . . ?
C19' C18' C23' 117.7(15) . . ?
C19' C18' P2'A 120.5(12) . . ?
C23' C18' P2'A 121.8(12) . . ?
C20' C19' C18' 120.7(14) . . ?
C20' C19' H19' 119.7 . . ?
C18' C19' H19' 119.7 . . ?
C19' C20' C21' 123.0(16) . . ?
C19' C20' H20' 118.5 . . ?
C21' C20' H20' 118.5 . . ?
C22' C21' C20' 115.8(16) . . ?
C22' C21' H21' 122.1 . . ?
C20' C21' H21' 122.1 . . ?
C21' C22' C23' 125.0(15) . . ?
C21' C22' H22' 117.5 . . ?
C23' C22' H22' 117.5 . . ?
C22' C23' C18' 117.8(16) . . ?
C22' C23' H23' 121.1 . . ?
C18' C23' H23' 121.1 . . ?
C25' C24' C29' 118.3(15) . . ?
C25' C24' P3'A 124.3(14) . . ?
C29' C24' P3'A 117.3(12) . . ?
C24' C25' C26' 121.5(17) . . ?
C24' C25' H25' 119.2 . . ?
C26' C25' H25' 119.2 . . ?
C25' C26' C27' 118.0(16) . . ?
C25' C26' H26' 121.0 . . ?
C27' C26' H26' 121.0 . . ?
C28' C27' C26' 120.3(16) . . ?
C28' C27' H27' 119.8 . . ?
C26' C27' H27' 119.8 . . ?
C27' C28' C29' 120.4(17) . . ?
C27' C28' H28' 119.8 . . ?
C29' C28' H28' 119.8 . . ?
C28' C29' C24' 120.5(15) . . ?
C28' C29' H29' 119.7 . . ?
C24' C29' H29' 119.7 . . ?
C12B P2'B C18B 102.3(7) . . ?
C12B P2'B C61' 106.0(7) . . ?
C18B P2'B C61' 106.1(7) . . ?
C12B P2'B Mn1' 120.4(4) . . ?
C18B P2'B Mn1' 112.5(5) . . ?
C61' P2'B Mn1' 108.5(5) . . ?
C60' P3'B C30' 109.7(8) . . ?
C60' P3'B C24B 103.3(9) . . ?
C30' P3'B C24B 100.9(6) . . ?
C60' P3'B Mn1' 106.3(8) . . ?
C30' P3'B Mn1' 119.6(6) . . ?
C24B P3'B Mn1' 116.0(6) . . ?
C13B C12B C17B 121.1(12) . . ?
C13B C12B P2'B 119.8(9) . . ?
C17B C12B P2'B 119.1(9) . . ?
C12B C13B C14B 119.6(11) . . ?
C12B C13B H13B 120.2 . . ?
C14B C13B H13B 120.2 . . ?
C15B C14B C13B 120.5(13) . . ?
C15B C14B H14B 119.8 . . ?
C13B C14B H14B 119.8 . . ?
C14B C15B C16B 119.8(12) . . ?
C14B C15B H15B 120.1 . . ?
C16B C15B H15B 120.1 . . ?
C15B C16B C17B 121.1(12) . . ?
C15B C16B H16B 119.5 . . ?
C17B C16B H16B 119.5 . . ?
C12B C17B C16B 117.9(12) . . ?
C12B C17B H17B 121.1 . . ?
C16B C17B H17B 121.1 . . ?
C19B C18B C23B 118.2(11) . . ?
C19B C18B P2'B 120.2(9) . . ?
C23B C18B P2'B 121.4(10) . . ?
C20B C19B C18B 120.9(11) . . ?
C20B C19B H19B 119.5 . . ?
C18B C19B H19B 119.5 . . ?
C19B C20B C21B 120.7(13) . . ?
C19B C20B H20B 119.7 . . ?
C21B C20B H20B 119.7 . . ?
C22B C21B C20B 118.6(13) . . ?
C22B C21B H21B 120.7 . . ?
C20B C21B H21B 120.7 . . ?
C21B C22B C23B 123.2(12) . . ?
C21B C22B H22B 118.4 . . ?
C23B C22B H22B 118.4 . . ?
C22B C23B C18B 118.2(12) . . ?
C22B C23B H23B 120.9 . . ?
C18B C23B H23B 120.9 . . ?
C25B C24B C29B 118.7(11) . . ?
C25B C24B P3'B 123.6(11) . . ?
C29B C24B P3'B 117.7(8) . . ?
C24B C25B C26B 123.8(13) . . ?
C24B C25B H25B 118.1 . . ?
C26B C25B H25B 118.1 . . ?
C25B C26B C27B 114.6(13) . . ?
C25B C26B H26B 122.7 . . ?
C27B C26B H26B 122.7 . . ?
C28B C27B C26B 124.2(13) . . ?
C28B C27B H27B 117.9 . . ?
C26B C27B H27B 117.9 . . ?
C27B C28B C29B 119.5(11) . . ?
C27B C28B H28B 120.2 . . ?
C29B C28B H28B 120.2 . . ?
C28B C29B C24B 119.0(8) . . ?
C28B C29B H29B 120.5 . . ?
C24B C29B H29B 120.5 . . ?
C31' C30' P3'A 119.6(5) . . ?
C35' C30' P3'A 120.2(7) . . ?
C31' C30' P3'B 122.1(4) . . ?
C35' C30' P3'B 117.6(6) . . ?
C32' C31' H31' 120.1 . . ?
C30' C31' H31' 120.3 . . ?
C31' C32' H32' 119.5 . . ?
C33' C32' H32' 119.5 . . ?
C32' C33' C34' 119.8(8) . . ?
C32' C33' H33' 120.1 . . ?
C34' C33' H33' 120.1 . . ?
C35' C34' C33' 119.2(8) . . ?
C35' C34' H34' 120.4 . . ?
C33' C34' H34' 120.4 . . ?
C34' C35' H35' 119.8 . . ?
C30' C35' H35' 119.8 . . ?
C41' C36' C37' 117.9(9) . . ?
C41' C36' P1' 123.8(7) . . ?
C37' C36' P1' 118.2(7) . . ?
C38' C37' C36' 120.6(10) . . ?
C38' C37' H37' 119.7 . . ?
C36' C37' H37' 119.7 . . ?
C37' C38' C39' 120.2(10) . . ?
C37' C38' H38' 119.9 . . ?
C39' C38' H38' 119.9 . . ?
C40' C39' C38' 121.2(10) . . ?
C40' C39' H39' 119.4 . . ?
C38' C39' H39' 119.4 . . ?
C39' C40' C41' 117.9(10) . . ?
C39' C40' H40' 121.0 . . ?
C41' C40' H40' 121.0 . . ?
C36' C41' C40' 122.2(9) . . ?
C36' C41' H41' 118.9 . . ?
C40' C41' H41' 118.9 . . ?
C43' C42' C47' 119.0(7) . . ?
C43' C42' P1' 119.7(6) . . ?
C47' C42' P1' 121.3(6) . . ?
C44' C43' C42' 120.5(8) . . ?
C44' C43' H43' 119.7 . . ?
C42' C43' H43' 119.7 . . ?
C45' C44' C43' 120.6(8) . . ?
C45' C44' H44' 119.7 . . ?
C43' C44' H44' 119.7 . . ?
C44' C45' C46' 120.7(8) . . ?
C44' C45' H45' 119.7 . . ?
C46' C45' H45' 119.7 . . ?
C45' C46' C47' 119.7(8) . . ?
C45' C46' H46' 120.1 . . ?
C47' C46' H46' 120.1 . . ?
C42' C47' C46' 119.5(8) . . ?
C42' C47' H47' 120.3 . . ?
C46' C47' H47' 120.3 . . ?
C49' C48' C53' 119.7(8) . . ?
C49' C48' P1' 117.8(7) . . ?
C53' C48' P1' 122.4(7) . . ?
C48' C49' C50' 119.7(9) . . ?
C48' C49' H49' 120.1 . . ?
C50' C49' H49' 120.1 . . ?
C51' C50' C49' 119.9(10) . . ?
C51' C50' H50' 120.1 . . ?
C49' C50' H50' 120.1 . . ?
C52' C51' C50' 120.7(10) . . ?
C52' C51' H51' 119.6 . . ?
C50' C51' H51' 119.6 . . ?
C51' C52' C53' 121.8(10) . . ?
C51' C52' H52' 119.1 . . ?
C53' C52' H52' 119.1 . . ?
C48' C53' C52' 118.1(10) . . ?
C48' C53' H53' 120.9 . . ?
C52' C53' H53' 120.9 . . ?
O57' C54' Mn1' 172.5(7) . . ?
O58' C55' Mn1' 174.8(7) . . ?
O59' C56' Mn1' 178.4(7) . . ?
C61' C60' P3'B 109.1(12) . . ?
C61' C60' H60C 109.9 . . ?
P3'B C60' H60C 109.9 . . ?
C61' C60' H60D 109.9 . . ?
P3'B C60' H60D 109.9 . . ?
H60C C60' H60D 108.3 . . ?
C60' C61' P2'B 110.9(11) . . ?
C60' C61' H61E 109.5 . . ?
P2'B C61' H61E 109.5 . . ?
C60' C61' H61F 109.5 . . ?
P2'B C61' H61F 109.5 . . ?
H61E C61' H61F 108.0 . . ?
C61B C60B P3'A 110.7(17) . . ?
C61B C60B H60E 109.5 . . ?
P3'A C60B H60E 109.5 . . ?
C61B C60B H60F 109.5 . . ?
P3'A C60B H60F 109.5 . . ?
H60E C60B H60F 108.1 . . ?
C60B C61B P2'A 111.3(16) . . ?
C60B C61B H61C 109.4 . . ?
P2'A C61B H61C 109.4 . . ?
C60B C61B H61D 109.4 . . ?
P2'A C61B H61D 109.4 . . ?
H61C C61B H61D 108.0 . . ?
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
P1W F6W 1.514(7) . ?
P1W F2W 1.552(6) . ?
P1W F4W 1.562(6) . ?
P1W F1W 1.604(6) . ?
P1W F3W 1.608(6) . ?
P1W F5W 1.671(7) . ?
P2W F4WB 1.366(18) . ?
P2W F1WA 1.553(10) . ?
P2W F4WA 1.557(9) . ?
P2W F1WB 1.601(17) . ?
P2W F8W 1.605(6) . ?
P2W F7W 1.614(6) . ?
P2W F2WA 1.641(8) . ?
P2W F3WA 1.674(9) . ?
P2W F2WB 1.712(19) . ?
P2W F3WB 1.857(19) . ?
C4W Cl5W 1.61(2) . ?
C4W Cl6W 1.65(2) . ?
C4W H4W1 0.9900 . ?
C4W H4W2 0.9900 . ?
C7W Cl8W 1.749(11) . ?
C7W Cl9W 1.770(11) . ?
C7W H7W1 0.9900 . ?
C7W H7W2 0.9900 . ?
Mn1 C56 1.802(9) . ?
Mn1 C55 1.829(8) . ?
Mn1 C54 1.843(9) . ?
Mn1 N3 2.101(6) . ?
Mn1 P2 2.319(2) . ?
Mn1 P3 2.329(2) . ?
Au1 C2 2.038(7) . ?
Au1 P1 2.2922(19) . ?
P1 C42A 1.758(18) . ?
P1 C51 1.814(8) . ?
P1 C36B 1.815(17) . ?
P1 C36A 1.823(16) . ?
P1 C42B 1.852(18) . ?
P2 C12 1.816(8) . ?
P2 C18 1.824(8) . ?
P2 C60 1.834(8) . ?
P3 C24 1.821(8) . ?
P3 C30 1.824(8) . ?
P3 C61 1.854(8) . ?
N1 C2 1.372(9) . ?
N1 C5 1.380(9) . ?
N1 C6 1.421(9) . ?
C2 N3 1.334(9) . ?
N3 C4 1.387(9) . ?
C4 C5 1.318(10) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C11 1.365(11) . ?
C6 C7 1.394(10) . ?
C7 C8 1.394(11) . ?
C7 H7 0.9500 . ?
C8 C9 1.378(12) . ?
C8 H8 0.9500 . ?
C9 C10 1.365(12) . ?
C9 H9 0.9500 . ?
C10 C11 1.382(11) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C13 1.388(11) . ?
C12 C17 1.391(10) . ?
C13 C14 1.375(11) . ?
C13 H13 0.9500 . ?
C14 C15 1.384(11) . ?
C14 H14 0.9500 . ?
C15 C16 1.345(11) . ?
C15 H15 0.9500 . ?
C16 C17 1.378(11) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C23 1.388(11) . ?
C18 C19 1.428(11) . ?
C19 C20 1.400(12) . ?
C19 H19 0.9500 . ?
C20 C21 1.374(13) . ?
C20 H20 0.9500 . ?
C21 C22 1.384(12) . ?
C21 H21 0.9500 . ?
C22 C23 1.387(11) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C25 1.400(11) . ?
C24 C29 1.414(11) . ?
C25 C26 1.388(12) . ?
C25 H25 0.9500 . ?
C26 C27 1.339(12) . ?
C26 H26 0.9500 . ?
C27 C28 1.429(12) . ?
C27 H27 0.9500 . ?
C28 C29 1.380(12) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C35 1.391(11) . ?
C30 C31 1.403(11) . ?
C31 C32 1.371(11) . ?
C31 H31 0.9500 . ?
C32 C33 1.394(12) . ?
C32 H32 0.9500 . ?
C33 C34 1.367(12) . ?
C33 H33 0.9500 . ?
C34 C35 1.386(12) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36A C37A 1.324(16) . ?
C36A C41A 1.429(18) . ?
C37A C38A 1.394(16) . ?
C37A H37A 0.9500 . ?
C38A C39A 1.334(16) . ?
C38A H38A 0.9500 . ?
C39A C40A 1.428(16) . ?
C39A H39A 0.9500 . ?
C40A C41A 1.400(17) . ?
C40A H40A 0.9500 . ?
C41A H41A 0.9500 . ?
C42A C47A 1.355(16) . ?
C42A C43A 1.414(15) . ?
C43A C44A 1.376(18) . ?
C43A H43A 0.9500 . ?
C44A C45A 1.359(19) . ?
C44A H44A 0.9500 . ?
C45A C46A 1.389(18) . ?
C45A H45A 0.9500 . ?
C46A C47A 1.379(16) . ?
C46A H46A 0.9500 . ?
C47A H47A 0.9500 . ?
C48A C49A 1.333(15) . ?
C48A C53 1.46(2) . ?
C48A H48A 0.9500 . ?
C49A C50A 1.385(15) . ?
C49A H49A 0.9500 . ?
C50A C51 1.42(2) . ?
C50A H50A 0.9500 . ?
C36B C37B 1.330(16) . ?
C36B C41B 1.458(18) . ?
C37B C38B 1.402(16) . ?
C37B H37B 0.9500 . ?
C38B C39B 1.319(16) . ?
C38B H38B 0.9500 . ?
C39B C40B 1.438(16) . ?
C39B H39B 0.9500 . ?
C40B C41B 1.416(17) . ?
C40B H40B 0.9500 . ?
C41B H41B 0.9500 . ?
C42B C47B 1.382(16) . ?
C42B C43B 1.411(15) . ?
C43B C44B 1.380(18) . ?
C43B H43B 0.9500 . ?
C44B C45B 1.352(19) . ?
C44B H44B 0.9500 . ?
C45B C46B 1.389(18) . ?
C45B H45B 0.9500 . ?
C46B C47B 1.387(16) . ?
C46B H46B 0.9500 . ?
C47B H47B 0.9500 . ?
C48B C49B 1.339(15) . ?
C48B C53 1.37(2) . ?
C48B H48B 0.9500 . ?
C49B C50B 1.392(16) . ?
C49B H49B 0.9500 . ?
C50B C51 1.35(2) . ?
C50B H50B 0.9500 . ?
C51 C52 1.370(10) . ?
C52 C53 1.393(11) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C54 O57 1.138(9) . ?
C55 O58 1.140(9) . ?
C56 O59 1.153(10) . ?
C60 C61 1.526(10) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
Au1' C2' 2.041(8) . ?
Au1' P1' 2.283(2) . ?
Mn1' C56' 1.794(9) . ?
Mn1' C54' 1.815(9) . ?
Mn1' C55' 1.829(9) . ?
Mn1' N3' 2.072(6) . ?
Mn1' P2'B 2.286(5) . ?
Mn1' P3'A 2.318(16) . ?
Mn1' P3'B 2.326(11) . ?
Mn1' P2'A 2.382(7) . ?
P1' C36' 1.804(9) . ?
P1' C42' 1.807(8) . ?
P1' C48' 1.826(8) . ?
N1' C2' 1.363(9) . ?
N1' C5' 1.371(9) . ?
N1' C6' 1.428(10) . ?
C2' N3' 1.329(9) . ?
N3' C4' 1.401(9) . ?
C4' C5' 1.337(11) . ?
C4' H4' 0.9500 . ?
C5' H5' 0.9500 . ?
C6' C7' 1.369(12) . ?
C6' C11' 1.389(13) . ?
C7' C8' 1.432(13) . ?
C7' H7' 0.9500 . ?
C8' C9' 1.345(15) . ?
C8' H8' 0.9500 . ?
C9' C10' 1.356(15) . ?
C9' H9' 0.9500 . ?
C10' C11' 1.401(13) . ?
C10' H10' 0.9500 . ?
C11' H11' 0.9500 . ?
P2'A C18' 1.826(17) . ?
P2'A C12' 1.867(18) . ?
P2'A C61B 1.88(2) . ?
P3'A C24' 1.79(2) . ?
P3'A C30' 1.826(18) . ?
P3'A C60B 1.93(3) . ?
C12' C13' 1.374(17) . ?
C12' C17' 1.394(16) . ?
C13' C14' 1.399(17) . ?
C13' H13' 0.9500 . ?
C14' C15' 1.393(18) . ?
C14' H14' 0.9500 . ?
C15' C16' 1.387(19) . ?
C15' H15' 0.9500 . ?
C16' C17' 1.391(18) . ?
C16' H16' 0.9500 . ?
C17' H17' 0.9500 . ?
C18' C19' 1.385(17) . ?
C18' C23' 1.402(16) . ?
C19' C20' 1.356(17) . ?
C19' H19' 0.9500 . ?
C20' C21' 1.358(16) . ?
C20' H20' 0.9500 . ?
C21' C22' 1.35(2) . ?
C21' H21' 0.9500 . ?
C22' C23' 1.375(19) . ?
C22' H22' 0.9500 . ?
C23' H23' 0.9500 . ?
C24' C25' 1.363(17) . ?
C24' C29' 1.403(17) . ?
C25' C26' 1.395(18) . ?
C25' H25' 0.9500 . ?
C26' C27' 1.43(2) . ?
C26' H26' 0.9500 . ?
C27' C28' 1.32(2) . ?
C27' H27' 0.9500 . ?
C28' C29' 1.400(17) . ?
C28' H28' 0.9500 . ?
C29' H29' 0.9500 . ?
P2'B C12B 1.824(13) . ?
P2'B C18B 1.838(13) . ?
P2'B C61' 1.849(15) . ?
P3'B C60' 1.824(19) . ?
P3'B C30' 1.833(13) . ?
P3'B C24B 1.846(15) . ?
C12B C13B 1.383(15) . ?
C12B C17B 1.395(14) . ?
C13B C14B 1.386(14) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.372(15) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.384(16) . ?
C15B H15B 0.9500 . ?
C16B C17B 1.398(16) . ?
C16B H16B 0.9500 . ?
C17B H17B 0.9500 . ?
C18B C19B 1.403(15) . ?
C18B C23B 1.407(14) . ?
C19B C20B 1.370(14) . ?
C19B H19B 0.9500 . ?
C20B C21B 1.373(14) . ?
C20B H20B 0.9500 . ?
C21B C22B 1.361(17) . ?
C21B H21B 0.9500 . ?
C22B C23B 1.380(16) . ?
C22B H22B 0.9500 . ?
C23B H23B 0.9500 . ?
C24B C25B 1.365(14) . ?
C24B C29B 1.432(13) . ?
C25B C26B 1.402(16) . ?
C25B H25B 0.9500 . ?
C26B C27B 1.427(17) . ?
C26B H26B 0.9500 . ?
C27B C28B 1.341(17) . ?
C27B H27B 0.9500 . ?
C28B C29B 1.405(12) . ?
C28B H28B 0.9500 . ?
C29B H29B 0.9500 . ?
C30' C31' 1.3938 . ?
C31' H31' 0.9500 . ?
C32' C33' 1.390(12) . ?
C32' H32' 0.9500 . ?
C33' C34' 1.403(12) . ?
C33' H33' 0.9500 . ?
C34' C35' 1.391(10) . ?
C34' H34' 0.9500 . ?
C35' H35' 0.9500 . ?
C36' C41' 1.354(12) . ?
C36' C37' 1.406(12) . ?
C37' C38' 1.363(13) . ?
C37' H37' 0.9500 . ?
C38' C39' 1.377(15) . ?
C38' H38' 0.9500 . ?
C39' C40' 1.357(14) . ?
C39' H39' 0.9500 . ?
C40' C41' 1.414(13) . ?
C40' H40' 0.9500 . ?
C41' H41' 0.9500 . ?
C42' C43' 1.390(10) . ?
C42' C47' 1.402(10) . ?
C43' C44' 1.376(11) . ?
C43' H43' 0.9500 . ?
C44' C45' 1.366(12) . ?
C44' H44' 0.9500 . ?
C45' C46' 1.375(12) . ?
C45' H45' 0.9500 . ?
C46' C47' 1.407(11) . ?
C46' H46' 0.9500 . ?
C47' H47' 0.9500 . ?
C48' C49' 1.382(12) . ?
C48' C53' 1.403(12) . ?
C49' C50' 1.424(12) . ?
C49' H49' 0.9500 . ?
C50' C51' 1.356(14) . ?
C50' H50' 0.9500 . ?
C51' C52' 1.347(15) . ?
C51' H51' 0.9500 . ?
C52' C53' 1.414(13) . ?
C52' H52' 0.9500 . ?
C53' H53' 0.9500 . ?
C54' O57' 1.158(9) . ?
C55' O58' 1.141(9) . ?
C56' O59' 1.147(9) . ?
C60' C61' 1.53(2) . ?
C60' H60C 0.9900 . ?
C60' H60D 0.9900 . ?
C61' H61E 0.9900 . ?
C61' H61F 0.9900 . ?
C60B C61B 1.48(3) . ?
C60B H60E 0.9900 . ?
C60B H60F 0.9900 . ?
C61B H61C 0.9900 . ?
C61B H61D 0.9900 . ?
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
C56 Mn1 P2 C12 -164.4(4) . . . . ?
C55 Mn1 P2 C12 -78.1(4) . . . . ?
C12' P2'A C61B C60B 88.1(18) . . . . ?
Mn1' P2'A C61B C60B -38.6(18) . . . . ?
