#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:14:32 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179717 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/19/7001955.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_7001955
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         'C41 H32 Au Mn N4 O3 P, Cl O4 '
_chemical_formula_sum            'C41 H32 Au Cl Mn N4 O7 P'
_chemical_formula_weight         1011.04
_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_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             2007-04-02T13:15:24-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 95.510(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.6998(3)
_cell_length_b                   16.4964(4)
_cell_length_c                   34.3632(8)
_cell_measurement_reflns_used    1891
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.08
_cell_measurement_theta_min      2.38
_cell_measurement_wavelength     0.71073
_cell_volume                     7730.1(3)
_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    'DIRDIF 99 (Beurskens 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  0.0789
_diffrn_reflns_av_unetI/netI     0.084
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            69647
_diffrn_reflns_theta_full        26.03
_diffrn_reflns_theta_max         26.03
_diffrn_reflns_theta_min         1.37
_exptl_absorpt_coefficient_mu    4.285
_exptl_absorpt_correction_T_max  0.8822
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.737
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3984
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.884
_refine_diff_density_min         -1.830
_refine_diff_density_rms         0.213
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.989
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     873
_refine_ls_number_reflns         15238
_refine_ls_number_restraints     928
_refine_ls_restrained_S_all      1.934
_refine_ls_R_factor_all          0.0931
_refine_ls_R_factor_gt           0.0634
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+0.3059P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1026
_refine_ls_wR_factor_ref         0.1049
_reflns_number_gt                10969
_reflns_number_total             15238
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b906450h.txt
_cod_data_source_block           11a
_cod_database_code               7001955
loop_
_symmetry_equiv_pos_as_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
Mn1 Mn 0.84859(10) 0.67866(8) 0.54768(4) 0.0172(4) Uani 1 1 d U . .
N3 N 0.7176(5) 0.6255(4) 0.5582(2) 0.0143(16) Uani 1 1 d U . .
C2 C 0.6996(7) 0.5710(5) 0.5873(3) 0.0163(10) Uani 1 1 d U . .
N1 N 0.6048(5) 0.5499(4) 0.5819(2) 0.0181(17) Uani 1 1 d U . .
C5 C 0.5586(7) 0.5888(5) 0.5493(3) 0.0163(10) Uani 1 1 d U . .
C4 C 0.6300(6) 0.6349(5) 0.5361(3) 0.015(2) Uani 1 1 d U . .
H6 H 0.6204 0.6698 0.5140 0.018 Uiso 1 1 calc R . .
Au1 Au 0.79380(3) 0.52607(2) 0.631148(11) 0.01690(10) Uani 1 1 d U . .
P1 P 0.88521(18) 0.46413(15) 0.68181(7) 0.0195(6) Uani 1 1 d U . .
C7 C 0.9671(6) 0.5267(5) 0.7136(3) 0.018(2) Uani 1 1 d U . .
C8 C 1.0238(7) 0.5851(5) 0.6973(3) 0.022(2) Uani 1 1 d U . .
H8 H 1.0140 0.5952 0.6700 0.027 Uiso 1 1 calc R . .
C9 C 1.0940(7) 0.6291(5) 0.7199(3) 0.021(2) Uani 1 1 d U . .
H9 H 1.1326 0.6686 0.7083 0.026 Uiso 1 1 calc R . .
C10 C 1.1070(7) 0.6143(5) 0.7598(3) 0.023(2) Uani 1 1 d U . .
H10 H 1.1554 0.6437 0.7756 0.027 Uiso 1 1 calc R . .
C11 C 1.0503(7) 0.5572(5) 0.7770(3) 0.023(2) Uani 1 1 d U . .
H11 H 1.0588 0.5480 0.8044 0.028 Uiso 1 1 calc R . .
C12 C 0.9805(7) 0.5134(5) 0.7532(3) 0.025(2) Uani 1 1 d U . .
H12 H 0.9417 0.4739 0.7646 0.030 Uiso 1 1 calc R . .
C13 C 0.9613(7) 0.3818(5) 0.6641(3) 0.016(2) Uani 1 1 d U . .
C14 C 1.0615(7) 0.3832(5) 0.6707(3) 0.022(2) Uani 1 1 d U . .
H14 H 1.0929 0.4243 0.6867 0.027 Uiso 1 1 calc R . .
C15 C 1.1169(7) 0.3256(5) 0.6542(3) 0.029(3) Uani 1 1 d U . .
H15 H 1.1863 0.3271 0.6587 0.034 Uiso 1 1 calc R . .
C16 C 1.0718(8) 0.2653(6) 0.6310(3) 0.030(3) Uani 1 1 d U . .
H16 H 1.1103 0.2256 0.6195 0.037 Uiso 1 1 calc R . .
C17 C 0.9703(8) 0.2629(6) 0.6245(3) 0.030(2) Uani 1 1 d U . .
H17 H 0.9388 0.2208 0.6092 0.036 Uiso 1 1 calc R . .
C18 C 0.9147(7) 0.3232(5) 0.6408(3) 0.022(2) Uani 1 1 d U . .
H18 H 0.8453 0.3235 0.6358 0.026 Uiso 1 1 calc R . .
C19 C 0.8013(7) 0.4183(5) 0.7128(3) 0.020(2) Uani 1 1 d U . .
C20 C 0.8001(7) 0.3355(6) 0.7213(3) 0.0296(12) Uani 1 1 d U . .
H20 H 0.8492 0.3010 0.7126 0.036 Uiso 1 1 calc R . .
C21 C 0.7284(7) 0.3035(6) 0.7422(3) 0.0296(12) Uani 1 1 d U . .
H21 H 0.7268 0.2467 0.7469 0.036 Uiso 1 1 calc R . .
C22 C 0.6595(7) 0.3524(5) 0.7564(3) 0.0296(12) Uani 1 1 d U . .
H22 H 0.6112 0.3300 0.7712 0.036 Uiso 1 1 calc R . .
C23 C 0.6606(7) 0.4349(6) 0.7488(3) 0.0296(12) Uani 1 1 d U . .
H23 H 0.6126 0.4693 0.7583 0.036 Uiso 1 1 calc R . .
C24 C 0.7313(7) 0.4670(6) 0.7276(3) 0.0296(12) Uani 1 1 d U . .
H24 H 0.7321 0.5237 0.7229 0.036 Uiso 1 1 calc R . .
N25 N 0.9007(5) 0.5622(4) 0.5446(2) 0.0163(17) Uani 1 1 d U . .
C26 C 0.9624(6) 0.5263(5) 0.5725(3) 0.017(2) Uani 1 1 d U . .
H26 H 0.9873 0.5566 0.5948 0.021 Uiso 1 1 calc R . .
C27 C 0.9902(6) 0.4446(5) 0.5689(3) 0.018(2) Uani 1 1 d U . .
H27 H 1.0347 0.4198 0.5883 0.022 Uiso 1 1 calc R . .
C28 C 0.9512(7) 0.4016(5) 0.5368(3) 0.018(2) Uani 1 1 d U . .
H28 H 0.9670 0.3459 0.5342 0.022 Uiso 1 1 calc R . .
C29 C 0.8887(6) 0.4397(5) 0.5078(3) 0.017(2) Uani 1 1 d U . .
H29 H 0.8619 0.4106 0.4854 0.021 Uiso 1 1 calc R . .
C30 C 0.8666(6) 0.5204(5) 0.5125(3) 0.0152(10) Uani 1 1 d U . .
C31 C 0.8094(6) 0.5686(5) 0.4820(3) 0.0152(10) Uani 1 1 d U . .
C32 C 0.7688(6) 0.5383(5) 0.4475(3) 0.019(2) Uani 1 1 d U . .
H32 H 0.7723 0.4819 0.4423 0.023 Uiso 1 1 calc R . .
C33 C 0.7220(7) 0.5900(6) 0.4198(3) 0.024(2) Uani 1 1 d U . .
H33 H 0.6916 0.5694 0.3959 0.028 Uiso 1 1 calc R . .
C34 C 0.7207(7) 0.6711(5) 0.4278(3) 0.020(2) Uani 1 1 d U . .
H34 H 0.6908 0.7077 0.4089 0.024 Uiso 1 1 calc R . .
C35 C 0.7628(6) 0.7000(5) 0.4632(3) 0.015(2) Uani 1 1 d U . .
H35 H 0.7611 0.7565 0.4684 0.018 Uiso 1 1 calc R . .
N36 N 0.8066(5) 0.6494(4) 0.4908(2) 0.0165(17) Uani 1 1 d U . .
C37 C 0.9644(7) 0.7214(5) 0.5374(3) 0.020(2) Uani 1 1 d U . .
O37 O 1.0372(5) 0.7518(4) 0.53063(18) 0.0260(17) Uani 1 1 d U . .
C38 C 0.7996(7) 0.7782(6) 0.5460(3) 0.019(2) Uani 1 1 d U . .
O38 O 0.7778(5) 0.8466(4) 0.5465(2) 0.037(2) Uani 1 1 d U . .
C39 C 0.8793(7) 0.6959(5) 0.5991(3) 0.020(2) Uani 1 1 d U . .
O39 O 0.8928(4) 0.7130(3) 0.63202(19) 0.0227(17) Uani 1 1 d U . .
C41 C 0.5618(6) 0.4904(5) 0.6061(3) 0.020(2) Uani 1 1 d U . .
C42 C 0.5326(7) 0.5134(5) 0.6403(3) 0.0259(12) Uani 1 1 d U . .
H42 H 0.5361 0.5690 0.6475 0.031 Uiso 1 1 calc R . .
C43 C 0.4967(7) 0.4563(5) 0.6658(3) 0.0259(12) Uani 1 1 d U . .
H43 H 0.4786 0.4726 0.6906 0.031 Uiso 1 1 calc R . .
C44 C 0.4879(7) 0.3744(5) 0.6540(3) 0.0259(12) Uani 1 1 d U . .
H44 H 0.4633 0.3345 0.6704 0.031 Uiso 1 1 calc R . .
C45 C 0.5154(7) 0.3549(5) 0.6187(3) 0.0259(12) Uani 1 1 d U . .
H45 H 0.5095 0.3001 0.6104 0.031 Uiso 1 1 calc R . .
C46 C 0.5525(7) 0.4115(5) 0.5937(3) 0.0259(12) Uani 1 1 d U . .
H46 H 0.5706 0.3958 0.5687 0.031 Uiso 1 1 calc R . .
C6 C 0.4517(6) 0.5770(5) 0.5356(3) 0.026(2) Uani 1 1 d U . .
H50A H 0.4302 0.6196 0.5169 0.039 Uiso 1 1 calc R . .
H50B H 0.4128 0.5797 0.5581 0.039 Uiso 1 1 calc R . .
H50C H 0.4425 0.5239 0.5230 0.039 Uiso 1 1 calc R . .
Mn2 Mn 0.32186(10) -0.16175(8) 0.44530(4) 0.0173(4) Uani 1 1 d U . .
N3B N 0.1863(5) -0.1071(4) 0.4354(2) 0.0180(17) Uani 1 1 d U . .
C2B C 0.1522(7) -0.0544(5) 0.4080(3) 0.0163(10) Uani 1 1 d U . .
N1B N 0.0553(5) -0.0398(4) 0.4123(2) 0.0164(17) Uani 1 1 d U . .
C5B C 0.0287(7) -0.0831(5) 0.4438(3) 0.0163(10) Uani 1 1 d U . .
C4B C 0.1103(6) -0.1242(5) 0.4582(3) 0.019(2) Uani 1 1 d U . .
H6B H 0.1147 -0.1592 0.4802 0.022 Uiso 1 1 calc R . .
Au1B Au 0.22159(3) 0.00160(2) 0.364922(11) 0.01769(10) Uani 1 1 d U . .
P1B P 0.29901(18) 0.06593(15) 0.31739(7) 0.0197(6) Uani 1 1 d U . .
C7B C 0.3500(6) -0.0040(5) 0.2845(3) 0.0184(10) Uani 1 1 d U . .
C8B C 0.4228(7) -0.0581(5) 0.2996(3) 0.023(2) Uani 1 1 d U . .
H8B H 0.4483 -0.0543 0.3263 0.027 Uiso 1 1 calc R . .
C9B C 0.4583(8) -0.1177(6) 0.2755(3) 0.035(3) Uani 1 1 d U . .
H9B H 0.5065 -0.1551 0.2861 0.042 Uiso 1 1 calc R . .
C10B C 0.4242(8) -0.1224(6) 0.2371(3) 0.036(3) Uani 1 1 d U . .
H10B H 0.4495 -0.1620 0.2207 0.043 Uiso 1 1 calc R . .
C11B C 0.3512(8) -0.0681(6) 0.2218(3) 0.035(3) Uani 1 1 d U . .
H11B H 0.3267 -0.0712 0.1950 0.042 Uiso 1 1 calc R . .
C12B C 0.3158(7) -0.0114(6) 0.2453(3) 0.027(2) Uani 1 1 d U . .
H12B H 0.2661 0.0245 0.2346 0.033 Uiso 1 1 calc R . .
C13B C 0.3963(7) 0.1316(5) 0.3378(3) 0.0184(10) Uani 1 1 d U . .
C14B C 0.3680(7) 0.1977(5) 0.3615(3) 0.021(2) Uani 1 1 d U . .
H14B H 0.3010 0.2042 0.3657 0.025 Uiso 1 1 calc R . .
C15B C 0.4362(7) 0.2516(5) 0.3781(3) 0.0229(12) Uani 1 1 d U . .
H15B H 0.4164 0.2942 0.3942 0.027 Uiso 1 1 calc R . .
C16B C 0.5328(7) 0.2440(5) 0.3713(3) 0.0229(12) Uani 1 1 d U . .
H16B H 0.5795 0.2824 0.3821 0.027 Uiso 1 1 calc R . .
C17B C 0.5626(7) 0.1801(5) 0.3487(3) 0.0229(12) Uani 1 1 d U . .
H17B H 0.6299 0.1742 0.3448 0.027 Uiso 1 1 calc R . .
C18B C 0.4953(7) 0.1258(5) 0.3323(3) 0.0229(12) Uani 1 1 d U . .
H18B H 0.5167 0.0830 0.3166 0.027 Uiso 1 1 calc R . .
C19B C 0.2226(7) 0.1370(5) 0.2879(3) 0.0184(10) Uani 1 1 d U . .
C20B C 0.1253(7) 0.1466(5) 0.2927(3) 0.019(2) Uani 1 1 d U . .
H20B H 0.0947 0.1115 0.3098 0.023 Uiso 1 1 calc R . .
C21B C 0.0712(8) 0.2070(6) 0.2729(3) 0.029(2) Uani 1 1 d U . .
H21B H 0.0039 0.2139 0.2767 0.035 Uiso 1 1 calc R . .
C22B C 0.1150(8) 0.2572(6) 0.2478(3) 0.035(3) Uani 1 1 d U . .
H22B H 0.0772 0.2982 0.2341 0.042 Uiso 1 1 calc R . .
C23B C 0.2122(8) 0.2490(5) 0.2421(3) 0.033(3) Uani 1 1 d U . .
H23B H 0.2418 0.2847 0.2250 0.039 Uiso 1 1 calc R . .
C24B C 0.2667(7) 0.1879(6) 0.2617(3) 0.032(3) Uani 1 1 d U . .
H24B H 0.3336 0.1805 0.2574 0.039 Uiso 1 1 calc R . .
N25B N 0.3063(5) -0.1346(4) 0.5026(2) 0.0176(17) Uani 1 1 d U . .
C26B C 0.2733(6) -0.1861(6) 0.5300(3) 0.021(2) Uani 1 1 d U . .
H26B H 0.2655 -0.2420 0.5238 0.025 Uiso 1 1 calc R . .
C27B C 0.2514(6) -0.1596(6) 0.5656(3) 0.022(2) Uani 1 1 d U . .
H27B H 0.2294 -0.1963 0.5842 0.026 Uiso 1 1 calc R . .
C28B C 0.2621(6) -0.0761(6) 0.5743(3) 0.023(2) Uani 1 1 d U . .
H28B H 0.2458 -0.0555 0.5987 0.028 Uiso 1 1 calc R . .
C29B C 0.2960(6) -0.0255(6) 0.5473(3) 0.021(2) Uani 1 1 d U . .
H29B H 0.3031 0.0308 0.5525 0.025 Uiso 1 1 calc R . .
C30B C 0.3198(6) -0.0568(5) 0.5124(3) 0.0152(10) Uani 1 1 d U . .
C31B C 0.3664(6) -0.0075(5) 0.4832(3) 0.0152(10) Uani 1 1 d U . .
C32B C 0.3992(6) 0.0713(5) 0.4894(3) 0.0186(11) Uani 1 1 d U . .
H32B H 0.3874 0.0989 0.5128 0.022 Uiso 1 1 calc R . .
C33B C 0.4491(6) 0.1099(5) 0.4615(3) 0.0186(11) Uani 1 1 d U . .
H33B H 0.4697 0.1646 0.4648 0.022 Uiso 1 1 calc R . .
C34B C 0.4679(6) 0.0658(5) 0.4287(3) 0.0186(11) Uani 1 1 d U . .
H34B H 0.5059 0.0894 0.4099 0.022 Uiso 1 1 calc R . .
C35B C 0.4321(6) -0.0118(5) 0.4230(3) 0.0186(11) Uani 1 1 d U . .
H35B H 0.4439 -0.0403 0.3999 0.022 Uiso 1 1 calc R . .
N36B N 0.3805(5) -0.0481(4) 0.4498(2) 0.0189(17) Uani 1 1 d U . .
C37B C 0.2701(7) -0.2607(6) 0.4460(3) 0.022(2) Uani 1 1 d U . .
O37B O 0.2418(5) -0.3278(4) 0.4458(2) 0.034(2) Uani 1 1 d U . .
C38B C 0.4411(7) -0.2074(5) 0.4560(3) 0.021(2) Uani 1 1 d U . .
O38B O 0.5148(5) -0.2393(4) 0.46339(18) 0.0253(17) Uani 1 1 d U . .
C39B C 0.3264(7) -0.1743(5) 0.3926(3) 0.020(2) Uani 1 1 d U . .
O39B O 0.3255(5) -0.1895(4) 0.35996(19) 0.0265(17) Uani 1 1 d U . .
C41B C -0.0106(6) 0.0102(5) 0.3858(3) 0.0184(10) Uani 1 1 d U . .
C42B C -0.0815(7) -0.0230(5) 0.3620(3) 0.023(2) Uani 1 1 d U . .
H42B H -0.0878 -0.0804 0.3617 0.028 Uiso 1 1 calc R . .
C43B C -0.1466(7) 0.0222(5) 0.3374(3) 0.025(2) Uani 1 1 d U . .
H43B H -0.1969 -0.0031 0.3207 0.030 Uiso 1 1 calc R . .
C44B C -0.1358(7) 0.1033(6) 0.3382(3) 0.022(2) Uani 1 1 d U . .
H44B H -0.1784 0.1358 0.3212 0.027 Uiso 1 1 calc R . .
C45B C -0.0639(7) 0.1404(6) 0.3632(3) 0.028(2) Uani 1 1 d U . .
H45B H -0.0583 0.1978 0.3639 0.033 Uiso 1 1 calc R . .
C46B C 0.0011(7) 0.0919(5) 0.3877(3) 0.024(2) Uani 1 1 d U . .
H46B H 0.0514 0.1157 0.4050 0.028 Uiso 1 1 calc R . .
C6B C -0.0705(7) -0.0786(5) 0.4588(3) 0.031(3) Uani 1 1 d U . .
H50D H -0.1195 -0.1026 0.4396 0.046 Uiso 1 1 calc R . .
H50E H -0.0873 -0.0217 0.4631 0.046 Uiso 1 1 calc R . .
H50F H -0.0694 -0.1084 0.4835 0.046 Uiso 1 1 calc R . .
Cl1 Cl 0.3513(2) 0.12993(15) 0.63105(8) 0.0306(7) Uani 1 1 d U . .
O101 O 0.3183(8) 0.1741(6) 0.6609(3) 0.124(4) Uani 1 1 d U . .
O102 O 0.2774(6) 0.1364(4) 0.5989(3) 0.072(3) Uani 1 1 d U . .
O103 O 0.3673(5) 0.0474(4) 0.6414(3) 0.064(3) Uani 1 1 d U . .
O104 O 0.4406(6) 0.1608(4) 0.6212(3) 0.078(3) Uani 1 1 d U . .
Cl2 Cl 0.79871(18) 0.14152(14) 0.88035(7) 0.0232(6) Uani 1 1 d U . .
O105 O 0.7533(5) 0.1960(3) 0.85120(19) 0.0311(18) Uani 1 1 d U . .
O106 O 0.7521(5) 0.1484(4) 0.9164(2) 0.040(2) Uani 1 1 d U . .
O107 O 0.8995(5) 0.1643(4) 0.8888(2) 0.0368(19) Uani 1 1 d U . .
O108 O 0.7924(5) 0.0599(3) 0.86713(19) 0.041(2) Uani 1 1 d U . .
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'
Cl Cl 0.1484 0.1585 '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'
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
C38 Mn1 C39 86.4(4) . . ?
C38 Mn1 C37 88.2(4) . . ?
C39 Mn1 C37 90.3(4) . . ?
C38 Mn1 N36 96.7(4) . . ?
C39 Mn1 N36 174.5(4) . . ?
C37 Mn1 N36 94.4(4) . . ?
C38 Mn1 N25 175.0(4) . . ?
C39 Mn1 N25 98.5(4) . . ?
C37 Mn1 N25 92.2(3) . . ?
N36 Mn1 N25 78.3(3) . . ?
C38 Mn1 N3 93.8(3) . . ?
C39 Mn1 N3 91.2(4) . . ?
C37 Mn1 N3 177.6(3) . . ?
N36 Mn1 N3 84.1(3) . . ?
N25 Mn1 N3 85.7(3) . . ?
C4 N3 C2 105.6(7) . . ?
C4 N3 Mn1 125.9(6) . . ?
C2 N3 Mn1 128.4(6) . . ?
N1 C2 N3 107.8(8) . . ?
N1 C2 Au1 123.2(7) . . ?
N3 C2 Au1 129.0(7) . . ?
C2 N1 C5 110.7(8) . . ?
C2 N1 C41 122.6(8) . . ?
C5 N1 C41 126.6(8) . . ?
C4 C5 N1 104.0(8) . . ?
C4 C5 C6 132.9(9) . . ?
N1 C5 C6 123.1(8) . . ?
C5 C4 N3 111.9(8) . . ?
C5 C4 H6 124.0 . . ?
N3 C4 H6 124.0 . . ?
C2 Au1 P1 172.9(3) . . ?
C19 P1 C7 106.0(4) . . ?
C19 P1 C13 107.3(4) . . ?
C7 P1 C13 106.3(4) . . ?
C19 P1 Au1 107.6(3) . . ?
C7 P1 Au1 117.8(3) . . ?
C13 P1 Au1 111.3(3) . . ?
C12 C7 C8 118.8(9) . . ?
C12 C7 P1 121.5(7) . . ?
C8 C7 P1 119.4(7) . . ?
C9 C8 C7 121.7(9) . . ?
C9 C8 H8 119.2 . . ?
C7 C8 H8 119.2 . . ?
C8 C9 C10 118.6(9) . . ?
C8 C9 H9 120.7 . . ?
C10 C9 H9 120.7 . . ?
C9 C10 C11 121.1(9) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 H10 119.4 . . ?
C10 C11 C12 118.7(9) . . ?
C10 C11 H11 120.7 . . ?
C12 C11 H11 120.7 . . ?
C7 C12 C11 121.1(9) . . ?
C7 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C14 C13 C18 120.7(9) . . ?
C14 C13 P1 121.4(7) . . ?
C18 C13 P1 117.6(7) . . ?
C13 C14 C15 120.3(9) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C14 C15 C16 120.2(10) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C15 C16 C17 119.9(10) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C16 C17 C18 119.4(10) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 H17 120.3 . . ?
C13 C18 C17 119.5(9) . . ?
C13 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C24 C19 C20 117.9(9) . . ?
C24 C19 P1 118.5(7) . . ?
C20 C19 P1 123.6(7) . . ?
C21 C20 C19 120.5(9) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C22 C21 C20 120.7(9) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C21 C22 C23 119.6(10) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 H22 120.2 . . ?
C24 C23 C22 119.9(9) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C23 C24 C19 121.4(9) . . ?
C23 C24 H24 119.3 . . ?
C19 C24 H24 119.3 . . ?
C30 N25 C26 120.0(8) . . ?
C30 N25 Mn1 115.1(6) . . ?
C26 N25 Mn1 124.8(6) . . ?
N25 C26 C27 121.0(9) . . ?
N25 C26 H26 119.5 . . ?
C27 C26 H26 119.5 . . ?
C28 C27 C26 118.3(9) . . ?
C28 C27 H27 120.8 . . ?
C26 C27 H27 120.8 . . ?
C27 C28 C29 120.2(8) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C30 C29 C28 118.5(9) . . ?
C30 C29 H29 120.7 . . ?
C28 C29 H29 120.7 . . ?
N25 C30 C29 121.8(8) . . ?
N25 C30 C31 115.2(8) . . ?
C29 C30 C31 122.9(9) . . ?
C32 C31 N36 122.3(8) . . ?
C32 C31 C30 124.6(8) . . ?
N36 C31 C30 113.0(8) . . ?
C31 C32 C33 119.8(9) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 H32 120.1 . . ?
C34 C33 C32 118.7(9) . . ?
C34 C33 H33 120.7 . . ?
C32 C33 H33 120.7 . . ?
C33 C34 C35 120.1(9) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
N36 C35 C34 121.5(8) . . ?
N36 C35 H35 119.2 . . ?
C34 C35 H35 119.2 . . ?
C35 N36 C31 117.6(8) . . ?
C35 N36 Mn1 126.0(6) . . ?
C31 N36 Mn1 115.5(6) . . ?
O37 C37 Mn1 177.4(8) . . ?
O38 C38 Mn1 172.4(8) . . ?
O39 C39 Mn1 173.6(8) . . ?
C42 C41 C46 121.2(9) . . ?
C42 C41 N1 119.0(8) . . ?
C46 C41 N1 119.7(8) . . ?
C41 C42 C43 120.7(9) . . ?
C41 C42 H42 119.7 . . ?
C43 C42 H42 119.7 . . ?
C42 C43 C44 119.1(9) . . ?
C42 C43 H43 120.4 . . ?
C44 C43 H43 120.4 . . ?
C45 C44 C43 117.7(9) . . ?
C45 C44 H44 121.1 . . ?
C43 C44 H44 121.1 . . ?
C44 C45 C46 123.1(9) . . ?
C44 C45 H45 118.4 . . ?
C46 C45 H45 118.4 . . ?
C41 C46 C45 118.0(9) . . ?
C41 C46 H46 121.0 . . ?
C45 C46 H46 121.0 . . ?
C5 C6 H50A 109.5 . . ?
C5 C6 H50B 109.5 . . ?
H50A C6 H50B 109.5 . . ?
C5 C6 H50C 109.5 . . ?
H50A C6 H50C 109.5 . . ?
H50B C6 H50C 109.5 . . ?
C37B Mn2 C38B 88.2(4) . . ?
C37B Mn2 C39B 87.7(4) . . ?
C38B Mn2 C39B 92.2(4) . . ?
C37B Mn2 N36B 174.9(4) . . ?
C38B Mn2 N36B 91.5(4) . . ?
C39B Mn2 N36B 97.4(4) . . ?
C37B Mn2 N25B 96.3(4) . . ?
C38B Mn2 N25B 94.1(4) . . ?
C39B Mn2 N25B 172.6(4) . . ?
N36B Mn2 N25B 78.6(3) . . ?
C37B Mn2 N3B 92.8(3) . . ?
C38B Mn2 N3B 177.6(4) . . ?
C39B Mn2 N3B 90.1(4) . . ?
N36B Mn2 N3B 87.3(3) . . ?
N25B Mn2 N3B 83.6(3) . . ?
C2B N3B C4B 107.5(8) . . ?
C2B N3B Mn2 130.6(6) . . ?
C4B N3B Mn2 121.9(6) . . ?
N3B C2B N1B 108.4(8) . . ?
N3B C2B Au1B 130.3(7) . . ?
N1B C2B Au1B 121.2(6) . . ?
C2B N1B C5B 109.0(7) . . ?
C2B N1B C41B 125.1(7) . . ?
C5B N1B C41B 125.8(7) . . ?
C4B C5B N1B 105.9(8) . . ?
C4B C5B C6B 129.8(9) . . ?
N1B C5B C6B 124.2(8) . . ?
C5B C4B N3B 109.1(8) . . ?
C5B C4B H6B 125.4 . . ?
N3B C4B H6B 125.4 . . ?
C2B Au1B P1B 179.1(2) . . ?
C7B P1B C13B 108.2(4) . . ?
C7B P1B C19B 107.5(4) . . ?
C13B P1B C19B 101.2(4) . . ?
C7B P1B Au1B 112.6(3) . . ?
C13B P1B Au1B 112.1(3) . . ?
C19B P1B Au1B 114.5(3) . . ?
C12B C7B C8B 117.8(9) . . ?
C12B C7B P1B 123.4(7) . . ?
C8B C7B P1B 118.6(7) . . ?
C7B C8B C9B 120.1(9) . . ?
C7B C8B H8B 119.9 . . ?
C9B C8B H8B 119.9 . . ?
C10B C9B C8B 120.5(10) . . ?
C10B C9B H9B 119.8 . . ?
C8B C9B H9B 119.8 . . ?
C9B C10B C11B 119.5(10) . . ?
C9B C10B H10B 120.3 . . ?
C11B C10B H10B 120.3 . . ?
C12B C11B C10B 120.0(10) . . ?
C12B C11B H11B 120.0 . . ?
C10B C11B H11B 120.0 . . ?
C11B C12B C7B 122.1(10) . . ?
C11B C12B H12B 118.9 . . ?
C7B C12B H12B 118.9 . . ?
C18B C13B C14B 116.8(8) . . ?
C18B C13B P1B 126.7(7) . . ?
C14B C13B P1B 116.5(7) . . ?
C15B C14B C13B 121.1(9) . . ?
C15B C14B H14B 119.4 . . ?
C13B C14B H14B 119.4 . . ?
C14B C15B C16B 120.0(9) . . ?
C14B C15B H15B 120.0 . . ?
C16B C15B H15B 120.0 . . ?
C15B C16B C17B 120.2(9) . . ?
C15B C16B H16B 119.9 . . ?
C17B C16B H16B 119.9 . . ?
C18B C17B C16B 120.2(9) . . ?
C18B C17B H17B 119.9 . . ?
C16B C17B H17B 119.9 . . ?
C17B C18B C13B 121.7(9) . . ?
C17B C18B H18B 119.2 . . ?
C13B C18B H18B 119.2 . . ?
C20B C19B C24B 119.3(9) . . ?
C20B C19B P1B 121.7(7) . . ?
C24B C19B P1B 118.8(7) . . ?
C19B C20B C21B 120.6(9) . . ?
C19B C20B H20B 119.7 . . ?
C21B C20B H20B 119.7 . . ?
C22B C21B C20B 119.8(10) . . ?
C22B C21B H21B 120.1 . . ?
C20B C21B H21B 120.1 . . ?
C23B C22B C21B 121.2(10) . . ?
C23B C22B H22B 119.4 . . ?
C21B C22B H22B 119.4 . . ?
C22B C23B C24B 119.2(10) . . ?
C22B C23B H23B 120.4 . . ?
C24B C23B H23B 120.4 . . ?
C23B C24B C19B 119.8(10) . . ?
C23B C24B H24B 120.1 . . ?
C19B C24B H24B 120.1 . . ?
C30B N25B C26B 117.8(8) . . ?
C30B N25B Mn2 115.4(6) . . ?
C26B N25B Mn2 126.4(6) . . ?
C27B C26B N25B 122.2(9) . . ?
C27B C26B H26B 118.9 . . ?
N25B C26B H26B 118.9 . . ?
C26B C27B C28B 118.5(9) . . ?
C26B C27B H27B 120.8 . . ?
C28B C27B H27B 120.8 . . ?
C29B C28B C27B 119.1(9) . . ?
C29B C28B H28B 120.4 . . ?
C27B C28B H28B 120.4 . . ?
C28B C29B C30B 119.4(9) . . ?
C28B C29B H29B 120.3 . . ?
C30B C29B H29B 120.3 . . ?
N25B C30B C29B 122.9(9) . . ?
N25B C30B C31B 114.4(8) . . ?
C29B C30B C31B 122.6(8) . . ?
N36B C31B C32B 121.5(8) . . ?
N36B C31B C30B 114.1(8) . . ?
C32B C31B C30B 124.3(8) . . ?
C33B C32B C31B 119.9(9) . . ?
C33B C32B H32B 120.1 . . ?
C31B C32B H32B 120.1 . . ?
C32B C33B C34B 117.8(9) . . ?
C32B C33B H33B 121.1 . . ?
C34B C33B H33B 121.1 . . ?
C35B C34B C33B 120.7(9) . . ?
C35B C34B H34B 119.6 . . ?
C33B C34B H34B 119.6 . . ?
N36B C35B C34B 121.1(9) . . ?
N36B C35B H35B 119.5 . . ?
C34B C35B H35B 119.5 . . ?
C35B N36B C31B 118.9(8) . . ?
C35B N36B Mn2 125.7(6) . . ?
C31B N36B Mn2 115.4(6) . . ?
O37B C37B Mn2 175.6(8) . . ?
O38B C38B Mn2 177.0(9) . . ?
O39B C39B Mn2 173.5(8) . . ?
C42B C41B C46B 121.0(9) . . ?
C42B C41B N1B 121.2(8) . . ?
C46B C41B N1B 117.7(8) . . ?
C41B C42B C43B 122.9(9) . . ?
C41B C42B H42B 118.5 . . ?
C43B C42B H42B 118.5 . . ?
C44B C43B C42B 117.4(9) . . ?
C44B C43B H43B 121.3 . . ?
C42B C43B H43B 121.3 . . ?
C43B C44B C45B 121.4(9) . . ?
C43B C44B H44B 119.3 . . ?
C45B C44B H44B 119.3 . . ?
C44B C45B C46B 119.2(9) . . ?
C44B C45B H45B 120.4 . . ?
C46B C45B H45B 120.4 . . ?
C41B C46B C45B 118.0(9) . . ?
C41B C46B H46B 121.0 . . ?
C45B C46B H46B 121.0 . . ?
C5B C6B H50D 109.5 . . ?
C5B C6B H50E 109.5 . . ?
H50D C6B H50E 109.5 . . ?
C5B C6B H50F 109.5 . . ?
H50D C6B H50F 109.5 . . ?
H50E C6B H50F 109.5 . . ?
O101 Cl1 O104 110.3(7) . . ?
O101 Cl1 O103 112.1(6) . . ?
O104 Cl1 O103 107.0(5) . . ?
O101 Cl1 O102 106.2(6) . . ?
O104 Cl1 O102 111.0(6) . . ?
O103 Cl1 O102 110.3(4) . . ?
O108 Cl2 O107 109.9(4) . . ?
O108 Cl2 O105 111.1(4) . . ?
O107 Cl2 O105 108.7(4) . . ?
O108 Cl2 O106 109.2(4) . . ?
O107 Cl2 O106 107.5(4) . . ?
O105 Cl2 O106 110.4(4) . . ?
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 C38 1.773(10) . ?
Mn1 C39 1.799(10) . ?
Mn1 C37 1.802(10) . ?
Mn1 N36 2.041(7) . ?
Mn1 N25 2.056(7) . ?
Mn1 N3 2.060(7) . ?
N3 C4 1.366(10) . ?
N3 C2 1.386(10) . ?
C2 N1 1.339(10) . ?
C2 Au1 2.027(9) . ?
N1 C5 1.390(11) . ?
N1 C41 1.448(10) . ?
C5 C4 1.352(11) . ?
C5 C6 1.508(12) . ?
C4 H6 0.9500 . ?
Au1 P1 2.286(2) . ?
P1 C19 1.806(9) . ?
P1 C7 1.811(9) . ?
P1 C13 1.850(9) . ?
C7 C12 1.374(12) . ?
C7 C8 1.389(11) . ?
C8 C9 1.382(12) . ?
C8 H8 0.9500 . ?
C9 C10 1.387(12) . ?
C9 H9 0.9500 . ?
C10 C11 1.389(12) . ?
C10 H10 0.9500 . ?
C11 C12 1.398(12) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.370(12) . ?
C13 C18 1.373(11) . ?
C14 C15 1.372(11) . ?
C14 H14 0.9500 . ?
C15 C16 1.382(12) . ?
C15 H15 0.9500 . ?
C16 C17 1.388(13) . ?
C16 H16 0.9500 . ?
C17 C18 1.402(12) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.383(11) . ?
C19 C20 1.398(11) . ?
C20 C21 1.377(12) . ?
C20 H20 0.9500 . ?
C21 C22 1.366(12) . ?
C21 H21 0.9500 . ?
C22 C23 1.386(11) . ?
C22 H22 0.9500 . ?
C23 C24 1.374(12) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
N25 C30 1.348(10) . ?
N25 C26 1.350(10) . ?
C26 C27 1.408(11) . ?
C26 H26 0.9500 . ?
C27 C28 1.377(12) . ?
C27 H27 0.9500 . ?
C28 C29 1.399(12) . ?
C28 H28 0.9500 . ?
C29 C30 1.378(11) . ?
C29 H29 0.9500 . ?
C30 C31 1.478(11) . ?
C31 C32 1.356(11) . ?
C31 N36 1.369(10) . ?
C32 C33 1.387(12) . ?
C32 H32 0.9500 . ?
C33 C34 1.367(11) . ?
C33 H33 0.9500 . ?
C34 C35 1.381(12) . ?
C34 H34 0.9500 . ?
C35 N36 1.360(10) . ?
C35 H35 0.9500 . ?
C37 O37 1.160(10) . ?
C38 O38 1.168(9) . ?
C39 O39 1.163(10) . ?
C41 C42 1.332(11) . ?
C41 C46 1.371(11) . ?
C42 C43 1.408(11) . ?
C42 H42 0.9500 . ?
C43 C44 1.412(11) . ?
C43 H43 0.9500 . ?
C44 C45 1.341(12) . ?
C44 H44 0.9500 . ?
C45 C46 1.399(11) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C6 H50A 0.9800 . ?
C6 H50B 0.9800 . ?
C6 H50C 0.9800 . ?
Mn2 C37B 1.781(10) . ?
Mn2 C38B 1.805(10) . ?
Mn2 C39B 1.829(10) . ?
Mn2 N36B 2.040(7) . ?
Mn2 N25B 2.049(7) . ?
Mn2 N3B 2.064(7) . ?
N3B C2B 1.332(10) . ?
N3B C4B 1.391(10) . ?
C2B N1B 1.371(10) . ?
C2B Au1B 2.053(9) . ?
N1B C5B 1.376(10) . ?
N1B C41B 1.471(10) . ?
C5B C4B 1.359(11) . ?
C5B C6B 1.500(12) . ?
C4B H6B 0.9500 . ?
Au1B P1B 2.292(3) . ?
P1B C7B 1.803(9) . ?
P1B C13B 1.807(9) . ?
P1B C19B 1.814(9) . ?
C7B C12B 1.387(12) . ?
C7B C8B 1.401(11) . ?
C8B C9B 1.403(12) . ?
C8B H8B 0.9500 . ?
C9B C10B 1.359(13) . ?
C9B H9B 0.9500 . ?
C10B C11B 1.406(13) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.356(12) . ?
C11B H11B 0.9500 . ?
C12B H12B 0.9500 . ?
C13B C18B 1.390(12) . ?
C13B C14B 1.435(11) . ?
C14B C15B 1.374(11) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.371(11) . ?
C15B H15B 0.9500 . ?
C16B C17B 1.393(11) . ?
C16B H16B 0.9500 . ?
C17B C18B 1.369(11) . ?
C17B H17B 0.9500 . ?
C18B H18B 0.9500 . ?
C19B C20B 1.367(11) . ?
C19B C24B 1.411(12) . ?
C20B C21B 1.380(12) . ?
C20B H20B 0.9500 . ?
C21B C22B 1.376(12) . ?
C21B H21B 0.9500 . ?
C22B C23B 1.370(13) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.389(12) . ?
C23B H23B 0.9500 . ?
C24B H24B 0.9500 . ?
N25B C30B 1.335(10) . ?
N25B C26B 1.378(10) . ?
C26B C27B 1.360(12) . ?
C26B H26B 0.9500 . ?
C27B C28B 1.415(12) . ?
C27B H27B 0.9500 . ?
C28B C29B 1.363(11) . ?
C28B H28B 0.9500 . ?
C29B C30B 1.373(11) . ?
C29B H29B 0.9500 . ?
C30B C31B 1.482(11) . ?
C31B N36B 1.359(10) . ?
C31B C32B 1.386(11) . ?
C32B C33B 1.384(11) . ?
C32B H32B 0.9500 . ?
C33B C34B 1.387(11) . ?
C33B H33B 0.9500 . ?
C34B C35B 1.378(11) . ?
C34B H34B 0.9500 . ?
C35B N36B 1.353(10) . ?
C35B H35B 0.9500 . ?
C37B O37B 1.173(9) . ?
C38B O38B 1.145(10) . ?
C39B O39B 1.149(10) . ?
C41B C42B 1.328(12) . ?
C41B C46B 1.357(11) . ?
C42B C43B 1.386(12) . ?
C42B H42B 0.9500 . ?
C43B C44B 1.346(11) . ?
C43B H43B 0.9500 . ?
C44B C45B 1.388(12) . ?
C44B H44B 0.9500 . ?
C45B C46B 1.413(12) . ?
C45B H45B 0.9500 . ?
C46B H46B 0.9500 . ?
C6B H50D 0.9800 . ?
C6B H50E 0.9800 . ?
C6B H50F 0.9800 . ?
Cl1 O101 1.371(8) . ?
Cl1 O104 1.395(8) . ?
Cl1 O103 1.419(7) . ?
Cl1 O102 1.429(8) . ?
Cl2 O108 1.420(6) . ?
Cl2 O107 1.434(7) . ?
Cl2 O105 1.441(6) . ?
Cl2 O106 1.451(6) . ?
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
C38 Mn1 N3 C4 54.2(7) . . . . ?
C39 Mn1 N3 C4 140.7(7) . . . . ?
N1B C5B C4B N3B -0.6(10) . . . . ?
C6B C5B C4B N3B -177.3(9) . . . . ?
C2B N3B C4B C5B 1.5(10) . . . . ?
Mn2 N3B C4B C5B -176.8(6) . . . . ?
N36B Mn2 N25B C30B 13.4(6) . . . . ?
N3B Mn2 N25B C30B -75.1(6) . . . . ?
C37B Mn2 N25B C26B 5.0(8) . . . . ?
N36B Mn2 N25B C26B -174.4(8) . . . . ?
N3B Mn2 N25B C26B 97.1(7) . . . . ?
C30B N25B C26B C27B 2.2(13) . . . . ?
Mn2 N25B C26B C27B -169.9(7) . . . . ?
N25B C26B C27B C28B 0.7(14) . . . . ?
C26B C27B C28B C29B -1.5(13) . . . . ?
C27B C28B C29B C30B -0.5(13) . . . . ?
C26B N25B C30B C29B -4.4(13) . . . . ?
Mn2 N25B C30B C29B 168.5(7) . . . . ?
C26B N25B C30B C31B 173.1(7) . . . . ?
Mn2 N25B C30B C31B -13.9(9) . . . . ?
C28B C29B C30B N25B 3.7(14) . . . . ?
C28B C29B C30B C31B -173.7(8) . . . . ?
N25B C30B C31B N36B 5.1(11) . . . . ?
C29B C30B C31B N36B -177.4(8) . . . . ?
N25B C30B C31B C32B -171.0(8) . . . . ?
C29B C30B C31B C32B 6.6(14) . . . . ?
N36B C31B C32B C33B -1.1(13) . . . . ?
C30B C31B C32B C33B 174.6(8) . . . . ?
C31B C32B C33B C34B -2.6(12) . . . . ?
C32B C33B C34B C35B 4.2(13) . . . . ?
C33B C34B C35B N36B -2.1(13) . . . . ?
C34B C35B N36B C31B -1.7(12) . . . . ?
C34B C35B N36B Mn2 179.3(6) . . . . ?
C32B C31B N36B C35B 3.3(12) . . . . ?
C30B C31B N36B C35B -172.8(7) . . . . ?
C32B C31B N36B Mn2 -177.6(6) . . . . ?
C30B C31B N36B Mn2 6.3(9) . . . . ?
N25B Mn2 N36B C35B 168.6(7) . . . . ?
N3B Mn2 N36B C35B -107.4(7) . . . . ?
