# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_05a
_database_code_depnum_ccdc_archive 'CCDC 1033284'
_audit_update_record             
;
2014-11-07 deposited with the CCDC.
2015-03-09 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        05a
_chemical_name_common            ?
_chemical_formula_moiety         'C35 H34 Au B Mn O2 P'

_chemical_formula_sum            'C35 H34 Au B Mn O2 P'
_chemical_formula_weight         780.31

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 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
Mn Mn 0.3368 0.7283 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.071(4)
_cell_length_b                   11.844(4)
_cell_length_c                   13.400(5)
_cell_angle_alpha                86.394(11)
_cell_angle_beta                 79.387(18)
_cell_angle_gamma                74.371(12)
_cell_volume                     1512.9(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9976
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      27.52

_exptl_crystal_description       palte
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.713
_exptl_crystal_F_000             768
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    5.344
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3775
_exptl_absorpt_correction_T_max  0.6032
_exptl_absorpt_process_details   'Sadabs 2014/4 (Bruker 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            20835
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_av_R_equivalents  0.0216
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.546
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6191
_reflns_number_gt                5970
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. 7.68A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. 7.68A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0161P)²+0.8639P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   iterative
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6191
_refine_ls_number_parameters     373
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0161
_refine_ls_R_factor_gt           0.0152
_refine_ls_wR_factor_ref         0.0377
_refine_ls_wR_factor_gt          0.0373
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.71809(2) 0.60317(2) 0.69958(2) 0.01291(3) Uani 1 1 d . . . . .
B1 B 0.6936(3) 0.7972(2) 0.74634(18) 0.0158(5) Uani 1 1 d . . . . .
O1 O 0.93024(18) 0.92463(14) 0.68312(13) 0.0257(4) Uani 1 1 d . . . . .
C1 C 0.8804(2) 0.85795(19) 0.65383(16) 0.0184(4) Uani 1 1 d . . . . .
P1 P 0.65896(5) 0.42996(4) 0.74011(4) 0.01191(10) Uani 1 1 d . . . . .
Mn1 Mn 0.81323(3) 0.76081(3) 0.59560(2) 0.01381(7) Uani 1 1 d . . . . .
C2 C 0.9609(2) 0.6431(2) 0.61407(17) 0.0189(5) Uani 1 1 d . . . . .
O2 O 1.05988(17) 0.56755(14) 0.62069(13) 0.0274(4) Uani 1 1 d . . . . .
C1_1 C 0.7472(3) 0.6954(2) 0.47118(17) 0.0217(5) Uani 1 1 d . . . . .
H1_1 H 0.7415 0.6170 0.4676 0.026 Uiso 1 1 calc R U . . .
C2_1 C 0.8663(3) 0.7374(2) 0.43324(16) 0.0221(5) Uani 1 1 d . . . . .
H2_1 H 0.9543 0.6925 0.3994 0.026 Uiso 1 1 calc R U . . .
C3_1 C 0.8307(2) 0.8574(2) 0.45476(16) 0.0201(5) Uani 1 1 d . . . . .
H3_1 H 0.8910 0.9078 0.4383 0.024 Uiso 1 1 calc R U . . .
C5_1 C 0.6378(2) 0.7910(2) 0.51541(17) 0.0212(5) Uani 1 1 d . . . . .
H5_1 H 0.5460 0.7880 0.5463 0.025 Uiso 1 1 calc R U . . .
C4_1 C 0.6895(2) 0.8908(2) 0.50533(16) 0.0201(5) Uani 1 1 d . . . . .
H4_1 H 0.6388 0.9672 0.5283 0.024 Uiso 1 1 calc R U . . .
C1_2 C 0.7439(2) 0.78441(19) 0.85670(16) 0.0180(4) Uani 1 1 d . . . . .
C2_2 C 0.8911(2) 0.7059(2) 0.85780(18) 0.0228(5) Uani 1 1 d . . . . .
H2A_2 H 0.9105 0.6989 0.9273 0.034 Uiso 1 1 calc R U . . .
H2B_2 H 0.9594 0.7404 0.8137 0.034 Uiso 1 1 calc R U . . .
H2C_2 H 0.8980 0.6280 0.8331 0.034 Uiso 1 1 calc R U . . .
C3_2 C 0.6426(3) 0.7305(2) 0.93319(17) 0.0251(5) Uani 1 1 d . . . . .
H3A_2 H 0.6507 0.6505 0.9128 0.038 Uiso 1 1 calc R U . . .
H3B_2 H 0.5463 0.7782 0.9342 0.038 Uiso 1 1 calc R U . . .
H3C_2 H 0.6664 0.7285 1.0011 0.038 Uiso 1 1 calc R U . . .
C4_2 C 0.7343(3) 0.9051(2) 0.89929(18) 0.0260(5) Uani 1 1 d . . . . .
H4A_2 H 0.7579 0.8947 0.9676 0.039 Uiso 1 1 calc R U . . .
H4B_2 H 0.6388 0.9554 0.9024 0.039 Uiso 1 1 calc R U . . .
H4C_2 H 0.8001 0.9419 0.8549 0.039 Uiso 1 1 calc R U . . .
C1_3 C 0.5375(2) 0.87809(19) 0.74886(15) 0.0171(4) Uani 1 1 d . . . . .
C2_3 C 0.4238(2) 0.8279(2) 0.76824(16) 0.0212(5) Uani 1 1 d . . . . .
H2_3 H 0.4418 0.7450 0.7738 0.025 Uiso 1 1 calc R U . . .
C3_3 C 0.2858(2) 0.8955(2) 0.77965(17) 0.0270(6) Uani 1 1 d . . . . .
H3_3 H 0.2112 0.8588 0.7940 0.032 Uiso 1 1 calc R U . . .
C4_3 C 0.2576(3) 1.0160(2) 0.77007(19) 0.0343(6) Uani 1 1 d . . . . .
H4_3 H 0.1637 1.0630 0.7775 0.041 Uiso 1 1 calc R U . . .
C5_3 C 0.3674(3) 1.0671(2) 0.7496(2) 0.0350(6) Uani 1 1 d . . . . .
H5_3 H 0.3488 1.1499 0.7418 0.042 Uiso 1 1 calc R U . . .
C6_3 C 0.5049(3) 0.9997(2) 0.74004(18) 0.0263(5) Uani 1 1 d . . . . .
H6_3 H 0.5786 1.0374 0.7272 0.032 Uiso 1 1 calc R U . . .
C1_4 C 0.6979(2) 0.34015(18) 0.62781(15) 0.0130(4) Uani 1 1 d . . . . .
C2_4 C 0.6556(2) 0.3944(2) 0.53904(16) 0.0184(4) Uani 1 1 d . . . . .
H2_4 H 0.6096 0.4757 0.5386 0.022 Uiso 1 1 calc R U . . .
C3_4 C 0.6806(2) 0.3295(2) 0.45140(17) 0.0222(5) Uani 1 1 d . . . . .
H3_4 H 0.6497 0.3659 0.3915 0.027 Uiso 1 1 calc R U . . .
C4_4 C 0.7507(2) 0.2120(2) 0.45182(17) 0.0233(5) Uani 1 1 d . . . . .
H4_4 H 0.7685 0.1677 0.3919 0.028 Uiso 1 1 calc R U . . .
C5_4 C 0.7948(2) 0.1588(2) 0.53878(18) 0.0224(5) Uani 1 1 d . . . . .
H5_4 H 0.8441 0.0782 0.5381 0.027 Uiso 1 1 calc R U . . .
C6_4 C 0.7679(2) 0.22226(19) 0.62738(16) 0.0178(4) Uani 1 1 d . . . . .
H6_4 H 0.7973 0.1849 0.6874 0.021 Uiso 1 1 calc R U . . .
C1_5 C 0.7537(2) 0.33575(17) 0.83008(15) 0.0132(4) Uani 1 1 d . . . . .
C2_5 C 0.8923(2) 0.33645(18) 0.82979(15) 0.0148(4) Uani 1 1 d . . . . .
H2_5 H 0.9323 0.3903 0.7872 0.018 Uiso 1 1 calc R U . . .
C3_5 C 0.9716(2) 0.25874(19) 0.89155(16) 0.0193(5) Uani 1 1 d . . . . .
H3_5 H 1.0665 0.2581 0.8901 0.023 Uiso 1 1 calc R U . . .
C4_5 C 0.9121(2) 0.18177(19) 0.95567(17) 0.0201(5) Uani 1 1 d . . . . .
H4_5 H 0.9662 0.1290 0.9984 0.024 Uiso 1 1 calc R U . . .
C5_5 C 0.7744(2) 0.18184(19) 0.95732(17) 0.0198(5) Uani 1 1 d . . . . .
H5_5 H 0.7340 0.1295 1.0016 0.024 Uiso 1 1 calc R U . . .
C6_5 C 0.6949(2) 0.25825(18) 0.89444(16) 0.0165(4) Uani 1 1 d . . . . .
H6_5 H 0.6005 0.2576 0.8953 0.020 Uiso 1 1 calc R U . . .
C1_6 C 0.4748(2) 0.44501(17) 0.78870(15) 0.0132(4) Uani 1 1 d . . . . .
C2_6 C 0.4109(2) 0.51837(19) 0.87182(17) 0.0188(4) Uani 1 1 d . . . . .
H2_6 H 0.4643 0.5577 0.9016 0.023 Uiso 1 1 calc R U . . .
C3_6 C 0.2706(2) 0.53351(19) 0.91042(17) 0.0220(5) Uani 1 1 d . . . . .
H3_6 H 0.2281 0.5824 0.9674 0.026 Uiso 1 1 calc R U . . .
C4_6 C 0.1915(2) 0.4781(2) 0.86700(18) 0.0207(5) Uani 1 1 d . . . . .
H4_6 H 0.0950 0.4887 0.8941 0.025 Uiso 1 1 calc R U . . .
C5_6 C 0.2533(2) 0.4070(2) 0.78358(17) 0.0203(5) Uani 1 1 d . . . . .
H5_6 H 0.1986 0.3698 0.7529 0.024 Uiso 1 1 calc R U . . .
C6_6 C 0.3947(2) 0.38988(19) 0.74476(16) 0.0177(4) Uani 1 1 d . . . . .
H6_6 H 0.4368 0.3405 0.6881 0.021 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Au1 P1 2.2930(9) . ?
Au1 B1 2.356(2) . ?
Au1 Mn1 2.5477(7) . ?
Au1 C2 2.653(2) . ?
B1 C1_3 1.601(3) . ?
B1 C1_2 1.635(3) . ?
B1 Mn1 2.156(3) . ?
O1 C1 1.164(3) . ?
C1 Mn1 1.765(2) . ?
P1 C1_6 1.813(2) . ?
P1 C1_5 1.814(2) . ?
P1 C1_4 1.819(2) . ?
Mn1 C2 1.787(2) . ?
Mn1 C3_1 2.149(2) . ?
Mn1 C2_1 2.159(2) . ?
Mn1 C1_1 2.162(2) . ?
Mn1 C4_1 2.162(2) . ?
Mn1 C5_1 2.171(2) . ?
C2 O2 1.159(3) . ?
C1_1 C2_1 1.418(3) . ?
C1_1 C5_1 1.421(3) . ?
C1_1 H1_1 0.9500 . ?
C2_1 C3_1 1.404(3) . ?
C2_1 H2_1 0.9500 . ?
C3_1 C4_1 1.419(3) . ?
C3_1 H3_1 0.9500 . ?
C5_1 C4_1 1.404(3) . ?
C5_1 H5_1 0.9500 . ?
C4_1 H4_1 0.9500 . ?
C1_2 C2_2 1.526(3) . ?
C1_2 C3_2 1.544(3) . ?
C1_2 C4_2 1.545(3) . ?
C2_2 H2A_2 0.9800 . ?
C2_2 H2B_2 0.9800 . ?
C2_2 H2C_2 0.9800 . ?
C3_2 H3A_2 0.9800 . ?
C3_2 H3B_2 0.9800 . ?
C3_2 H3C_2 0.9800 . ?
C4_2 H4A_2 0.9800 . ?
C4_2 H4B_2 0.9800 . ?
C4_2 H4C_2 0.9800 . ?
C1_3 C6_3 1.391(3) . ?
C1_3 C2_3 1.403(3) . ?
C2_3 C3_3 1.391(3) . ?
C2_3 H2_3 0.9500 . ?
C3_3 C4_3 1.381(4) . ?
C3_3 H3_3 0.9500 . ?
C4_3 C5_3 1.376(4) . ?
C4_3 H4_3 0.9500 . ?
C5_3 C6_3 1.387(4) . ?
C5_3 H5_3 0.9500 . ?
C6_3 H6_3 0.9500 . ?
C1_4 C6_4 1.384(3) . ?
C1_4 C2_4 1.397(3) . ?
C2_4 C3_4 1.390(3) . ?
C2_4 H2_4 0.9500 . ?
C3_4 C4_4 1.381(3) . ?
C3_4 H3_4 0.9500 . ?
C4_4 C5_4 1.378(3) . ?
C4_4 H4_4 0.9500 . ?
C5_4 C6_4 1.390(3) . ?
C5_4 H5_4 0.9500 . ?
C6_4 H6_4 0.9500 . ?
C1_5 C6_5 1.394(3) . ?
C1_5 C2_5 1.398(3) . ?
C2_5 C3_5 1.386(3) . ?
C2_5 H2_5 0.9500 . ?
C3_5 C4_5 1.391(3) . ?
C3_5 H3_5 0.9500 . ?
C4_5 C5_5 1.382(3) . ?
C4_5 H4_5 0.9500 . ?
C5_5 C6_5 1.390(3) . ?
C5_5 H5_5 0.9500 . ?
C6_5 H6_5 0.9500 . ?
C1_6 C6_6 1.390(3) . ?
C1_6 C2_6 1.402(3) . ?
C2_6 C3_6 1.379(3) . ?
C2_6 H2_6 0.9500 . ?
C3_6 C4_6 1.380(3) . ?
C3_6 H3_6 0.9500 . ?
C4_6 C5_6 1.388(3) . ?
C4_6 H4_6 0.9500 . ?
C5_6 C6_6 1.388(3) . ?
C5_6 H5_6 0.9500 . ?
C6_6 H6_6 0.9500 . ?

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
P1 Au1 B1 147.47(6) . . ?
P1 Au1 Mn1 160.159(17) . . ?
B1 Au1 Mn1 51.99(6) . . ?
P1 Au1 C2 130.38(5) . . ?
B1 Au1 C2 76.73(8) . . ?
Mn1 Au1 C2 40.12(5) . . ?
C1_3 B1 Mn1 114.13(15) . . ?
C1_2 B1 Mn1 130.75(16) . . ?
C1_3 B1 Au1 112.34(14) . . ?
C1_2 B1 Au1 104.70(14) . . ?
Mn1 B1 Au1 68.58(7) . . ?
O1 C1 Mn1 173.59(19) . . ?
C1_6 P1 Au1 114.95(7) . . ?
C1_5 P1 Au1 115.61(7) . . ?
C1_4 P1 Au1 110.30(7) . . ?
C1 Mn1 C2 90.10(10) . . ?
C1 Mn1 C3_1 90.97(10) . . ?
C2 Mn1 C3_1 116.87(10) . . ?
C1 Mn1 B1 71.51(10) . . ?
C2 Mn1 B1 104.11(10) . . ?
C3_1 Mn1 B1 135.48(9) . . ?
C1 Mn1 C2_1 119.99(10) . . ?
C2 Mn1 C2_1 90.81(10) . . ?
C3_1 Mn1 C2_1 38.04(9) . . ?
B1 Mn1 C2_1 161.57(9) . . ?
C1 Mn1 C1_1 154.78(9) . . ?
C2 Mn1 C1_1 100.95(10) . . ?
C3_1 Mn1 C1_1 63.81(9) . . ?
B1 Mn1 C1_1 126.10(9) . . ?
C2_1 Mn1 C1_1 38.32(9) . . ?
C1 Mn1 C4_1 96.96(10) . . ?
C2 Mn1 C4_1 154.04(9) . . ?
C3_1 Mn1 C4_1 38.44(9) . . ?
B1 Mn1 C4_1 101.83(9) . . ?
C2_1 Mn1 C4_1 64.03(9) . . ?
C1_1 Mn1 C4_1 63.77(9) . . ?
C1 Mn1 C5_1 131.74(10) . . ?
C2 Mn1 C5_1 137.49(10) . . ?
C3_1 Mn1 C5_1 63.82(9) . . ?
B1 Mn1 C5_1 97.51(9) . . ?
C2_1 Mn1 C5_1 64.07(9) . . ?
C1_1 Mn1 C5_1 38.29(9) . . ?
C4_1 Mn1 C5_1 37.81(9) . . ?
C1 Mn1 Au1 120.78(7) . . ?
C2 Mn1 Au1 73.10(7) . . ?
C3_1 Mn1 Au1 147.53(6) . . ?
B1 Mn1 Au1 59.42(6) . . ?
C2_1 Mn1 Au1 116.68(7) . . ?
C1_1 Mn1 Au1 84.28(7) . . ?
C4_1 Mn1 Au1 122.57(7) . . ?
C5_1 Mn1 Au1 87.74(6) . . ?
O2 C2 Mn1 176.3(2) . . ?
O2 C2 Au1 116.01(16) . . ?
Mn1 C2 Au1 66.77(7) . . ?
C2_1 C1_1 C5_1 108.0(2) . . ?
C2_1 C1_1 Mn1 70.76(13) . . ?
C5_1 C1_1 Mn1 71.22(13) . . ?
C2_1 C1_1 H1_1 126.0 . . ?
C5_1 C1_1 H1_1 126.0 . . ?
Mn1 C1_1 H1_1 123.7 . . ?
C3_1 C2_1 C1_1 107.7(2) . . ?
C3_1 C2_1 Mn1 70.57(13) . . ?
C1_1 C2_1 Mn1 70.93(13) . . ?
C3_1 C2_1 H2_1 126.2 . . ?
C1_1 C2_1 H2_1 126.2 . . ?
Mn1 C2_1 H2_1 124.0 . . ?
C2_1 C3_1 C4_1 108.5(2) . . ?
C2_1 C3_1 Mn1 71.40(13) . . ?
C4_1 C3_1 Mn1 71.29(12) . . ?
C2_1 C3_1 H3_1 125.8 . . ?
C4_1 C3_1 H3_1 125.8 . . ?
Mn1 C3_1 H3_1 123.2 . . ?
C4_1 C5_1 C1_1 107.9(2) . . ?
C4_1 C5_1 Mn1 70.74(13) . . ?
C1_1 C5_1 Mn1 70.49(13) . . ?
C4_1 C5_1 H5_1 126.1 . . ?
C1_1 C5_1 H5_1 126.1 . . ?
Mn1 C5_1 H5_1 124.3 . . ?
C5_1 C4_1 C3_1 108.0(2) . . ?
C5_1 C4_1 Mn1 71.45(13) . . ?
C3_1 C4_1 Mn1 70.27(12) . . ?
C5_1 C4_1 H4_1 126.0 . . ?
C3_1 C4_1 H4_1 126.0 . . ?
Mn1 C4_1 H4_1 123.9 . . ?
C2_2 C1_2 C3_2 106.95(19) . . ?
C2_2 C1_2 C4_2 108.43(19) . . ?
C3_2 C1_2 C4_2 106.12(19) . . ?
C2_2 C1_2 B1 114.75(18) . . ?
C3_2 C1_2 B1 108.46(18) . . ?
C4_2 C1_2 B1 111.66(18) . . ?
C1_2 C2_2 H2A_2 109.5 . . ?
C1_2 C2_2 H2B_2 109.5 . . ?
H2A_2 C2_2 H2B_2 109.5 . . ?
C1_2 C2_2 H2C_2 109.5 . . ?
H2A_2 C2_2 H2C_2 109.5 . . ?
H2B_2 C2_2 H2C_2 109.5 . . ?
C1_2 C3_2 H3A_2 109.5 . . ?
C1_2 C3_2 H3B_2 109.5 . . ?
H3A_2 C3_2 H3B_2 109.5 . . ?
C1_2 C3_2 H3C_2 109.5 . . ?
H3A_2 C3_2 H3C_2 109.5 . . ?
H3B_2 C3_2 H3C_2 109.5 . . ?
C1_2 C4_2 H4A_2 109.5 . . ?
C1_2 C4_2 H4B_2 109.5 . . ?
H4A_2 C4_2 H4B_2 109.5 . . ?
C1_2 C4_2 H4C_2 109.5 . . ?
H4A_2 C4_2 H4C_2 109.5 . . ?
H4B_2 C4_2 H4C_2 109.5 . . ?
C6_3 C1_3 C2_3 116.3(2) . . ?
C6_3 C1_3 B1 123.4(2) . . ?
C2_3 C1_3 B1 120.11(19) . . ?
C3_3 C2_3 C1_3 122.2(2) . . ?
C3_3 C2_3 H2_3 118.9 . . ?
C1_3 C2_3 H2_3 118.9 . . ?
C4_3 C3_3 C2_3 119.8(2) . . ?
C4_3 C3_3 H3_3 120.1 . . ?
C2_3 C3_3 H3_3 120.1 . . ?
C5_3 C4_3 C3_3 119.0(2) . . ?
C5_3 C4_3 H4_3 120.5 . . ?
C3_3 C4_3 H4_3 120.5 . . ?
C4_3 C5_3 C6_3 121.0(2) . . ?
C4_3 C5_3 H5_3 119.5 . . ?
C6_3 C5_3 H5_3 119.5 . . ?
C5_3 C6_3 C1_3 121.6(2) . . ?
C5_3 C6_3 H6_3 119.2 . . ?
C1_3 C6_3 H6_3 119.2 . . ?
C6_4 C1_4 C2_4 119.69(19) . . ?
C6_4 C1_4 P1 122.64(16) . . ?
C2_4 C1_4 P1 117.67(16) . . ?
C3_4 C2_4 C1_4 120.1(2) . . ?
C3_4 C2_4 H2_4 119.9 . . ?
C1_4 C2_4 H2_4 119.9 . . ?
C4_4 C3_4 C2_4 119.7(2) . . ?
C4_4 C3_4 H3_4 120.2 . . ?
C2_4 C3_4 H3_4 120.2 . . ?
C5_4 C4_4 C3_4 120.3(2) . . ?
C5_4 C4_4 H4_4 119.8 . . ?
C3_4 C4_4 H4_4 119.8 . . ?
C4_4 C5_4 C6_4 120.5(2) . . ?
C4_4 C5_4 H5_4 119.7 . . ?
C6_4 C5_4 H5_4 119.7 . . ?
C1_4 C6_4 C5_4 119.7(2) . . ?
C1_4 C6_4 H6_4 120.2 . . ?
C5_4 C6_4 H6_4 120.2 . . ?
C6_5 C1_5 C2_5 119.58(19) . . ?
C6_5 C1_5 P1 121.77(16) . . ?
C2_5 C1_5 P1 118.52(16) . . ?
C3_5 C2_5 C1_5 120.1(2) . . ?
C3_5 C2_5 H2_5 119.9 . . ?
C1_5 C2_5 H2_5 119.9 . . ?
C2_5 C3_5 C4_5 119.9(2) . . ?
C2_5 C3_5 H3_5 120.0 . . ?
C4_5 C3_5 H3_5 120.0 . . ?
C5_5 C4_5 C3_5 120.2(2) . . ?
C5_5 C4_5 H4_5 119.9 . . ?
C3_5 C4_5 H4_5 119.9 . . ?
C4_5 C5_5 C6_5 120.2(2) . . ?
C4_5 C5_5 H5_5 119.9 . . ?
C6_5 C5_5 H5_5 119.9 . . ?
C5_5 C6_5 C1_5 119.9(2) . . ?
C5_5 C6_5 H6_5 120.0 . . ?
C1_5 C6_5 H6_5 120.0 . . ?
C6_6 C1_6 C2_6 119.3(2) . . ?
C6_6 C1_6 P1 122.53(16) . . ?
C2_6 C1_6 P1 118.15(16) . . ?
C3_6 C2_6 C1_6 120.1(2) . . ?
C3_6 C2_6 H2_6 120.0 . . ?
C1_6 C2_6 H2_6 120.0 . . ?
C2_6 C3_6 C4_6 120.5(2) . . ?
C2_6 C3_6 H3_6 119.7 . . ?
C4_6 C3_6 H3_6 119.7 . . ?
C3_6 C4_6 C5_6 119.8(2) . . ?
C3_6 C4_6 H4_6 120.1 . . ?
C5_6 C4_6 H4_6 120.1 . . ?
C6_6 C5_6 C4_6 120.2(2) . . ?
C6_6 C5_6 H5_6 119.9 . . ?
C4_6 C5_6 H5_6 119.9 . . ?
C5_6 C6_6 C1_6 120.0(2) . . ?
C5_6 C6_6 H6_6 120.0 . . ?
C1_6 C6_6 H6_6 120.0 . . ?

_refine_diff_density_max         0.856
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.073

_shelxl_version_number           2014/6

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_5b
_database_code_depnum_ccdc_archive 'CCDC 1033285'
_audit_update_record             
;
2014-11-07 deposited with the CCDC.
2015-03-09 downloaded from the CCDC.
;

_vrf_PLAT213_5b                  
;
PROBLEM: Atom C5_1            has ADP max/min Ratio .....        3.3 prolat
RESPONSE: The C5_1 atom belong to a freely rotating Cp-ring.
;


_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        05b
_chemical_name_common            ?
_chemical_formula_moiety         'C37 H34 Au B Mn O2 P, C6 H6'

_chemical_formula_sum            'C43 H40 Au B Mn O2 P'
_chemical_formula_weight         882.43

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 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
Mn Mn 0.3368 0.7283 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   41.848(8)
_cell_length_b                   10.898(2)
_cell_length_c                   15.941(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.024(9)
_cell_angle_gamma                90
_cell_volume                     7269(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8006
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      27.43

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_F_000             3504
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.197
_exptl_crystal_size_mid          0.116
_exptl_crystal_size_min          0.01
_exptl_absorpt_coefficient_mu    4.460
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5636
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'Sadabs 2014/4 (Bruker 2008)'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 1.00 0.00 0.0810
0.00 -1.00 0.00 0.0930
0.00 -1.00 -1.00 0.0810
0.00 1.00 1.00 0.0960
-1.00 0.00 0.00 0.0050
1.00 0.00 0.00 0.0050
1.00 0.00 -2.00 0.0530
-1.00 -1.00 2.00 0.0560
1.00 1.00 -2.00 0.0460

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ImS
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            38623
_diffrn_reflns_av_unetI/netI     0.0825
_diffrn_reflns_av_R_equivalents  0.1011
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         0.973
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7172
_reflns_number_gt                5083
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. 7.68A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. 7.68A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2012)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_refine_special_details          
;
 As often observed for a boron which is bound to both: a heavy element and etyn 
 ligand, its principal axes of ellipsoid points towards etyn-carbon. 
 The ADP parameters of all atoms bound to B-atom were restriced with DELU 
 keyword ('rigid-body' restrain). Additionally both boron and terminal etyn-C
 were restrained with ISOR.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0480P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   iterative
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7172
_refine_ls_number_parameters     445
_refine_ls_number_restraints     26
_refine_ls_R_factor_all          0.0790
_refine_ls_R_factor_gt           0.0449
_refine_ls_wR_factor_ref         0.1043
_refine_ls_wR_factor_gt          0.0885
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.44161(3) 0.50151(10) 0.91333(7) 0.0182(3) Uani 1 1 d . . . . .
C1 C 0.46538(18) 0.6217(7) 0.9571(5) 0.0227(17) Uani 1 1 d . . . . .
O1 O 0.48172(13) 0.6958(5) 0.9886(3) 0.0350(14) Uani 1 1 d . . . . .
C2 C 0.43713(18) 0.4464(6) 1.0170(5) 0.0202(17) Uani 1 1 d . . . . .
O2 O 0.43654(13) 0.4055(5) 1.0838(3) 0.0302(13) Uani 1 1 d . . . . .
Au1 Au 0.41679(2) 0.70203(2) 0.86219(2) 0.01701(9) Uani 1 1 d . U . . .
B1 B 0.3933(2) 0.5513(7) 0.9440(5) 0.0198(14) Uani 1 1 d . U . . .
P1 P 0.40458(5) 0.88330(16) 0.79793(11) 0.0156(4) Uani 1 1 d . . . . .
C1_1 C 0.4306(2) 0.4445(7) 0.7862(5) 0.028(2) Uani 1 1 d . . . . .
H1_1 H 0.4135 0.4760 0.7529 0.033 Uiso 1 1 calc R U . . .
C2_1 C 0.4293(2) 0.3426(7) 0.8407(5) 0.0258(18) Uani 1 1 d . . . . .
H2_1 H 0.4111 0.2933 0.8502 0.031 Uiso 1 1 calc R U . . .
C3_1 C 0.45973(19) 0.3265(6) 0.8785(5) 0.0260(19) Uani 1 1 d . . . . .
H3_1 H 0.4654 0.2647 0.9181 0.031 Uiso 1 1 calc R U . . .
C4_1 C 0.48005(19) 0.4173(7) 0.8477(5) 0.0278(19) Uani 1 1 d . . . . .
H4_1 H 0.5020 0.4282 0.8624 0.033 Uiso 1 1 calc R U . . .
C5_1 C 0.4618(2) 0.4905(7) 0.7902(5) 0.028(2) Uani 1 1 d . . . . .
H5_1 H 0.4696 0.5589 0.7598 0.034 Uiso 1 1 calc R U . . .
C1_2 C 0.37863(18) 0.6157(7) 1.0253(5) 0.0235(15) Uani 1 1 d . U . . .
C2_2 C 0.35209(18) 0.7051(8) 0.9962(5) 0.0318(19) Uani 1 1 d . . . . .
H2A_2 H 0.3358 0.6602 0.9635 0.048 Uiso 1 1 calc R U . . .
H2B_2 H 0.3613 0.7695 0.9613 0.048 Uiso 1 1 calc R U . . .
H2C_2 H 0.3422 0.7424 1.0453 0.048 Uiso 1 1 calc R U . . .
C3_2 C 0.4024(2) 0.6901(7) 1.0795(5) 0.0314(19) Uani 1 1 d . . . . .
H3A_2 H 0.3913 0.7249 1.1276 0.047 Uiso 1 1 calc R U . . .
H3B_2 H 0.4114 0.7566 1.0459 0.047 Uiso 1 1 calc R U . . .
H3C_2 H 0.4197 0.6362 1.0996 0.047 Uiso 1 1 calc R U . . .
C4_2 C 0.36314(19) 0.5169(7) 1.0807(5) 0.0287(19) Uani 1 1 d . . . . .
H4A_2 H 0.3798 0.4635 1.1045 0.043 Uiso 1 1 calc R U . . .
H4B_2 H 0.3482 0.4679 1.0465 0.043 Uiso 1 1 calc R U . . .
H4C_2 H 0.3516 0.5567 1.1262 0.043 Uiso 1 1 calc R U . . .
C1_3 C 0.36835(18) 0.4890(7) 0.8879(5) 0.0201(14) Uani 1 1 d . U . . .
C2_3 C 0.34718(19) 0.4459(7) 0.8431(5) 0.0249(16) Uani 1 1 d . U . . .
C3_3 C 0.32041(19) 0.3985(7) 0.7958(4) 0.0247(17) Uani 1 1 d . . . . .
C4_3 C 0.32281(19) 0.2922(8) 0.7499(5) 0.0295(18) Uani 1 1 d . . . . .
H4_3 H 0.3427 0.2500 0.7480 0.035 Uiso 1 1 calc R U . . .
C5_3 C 0.2963(2) 0.2457(9) 0.7061(5) 0.039(2) Uani 1 1 d . . . . .
H5_3 H 0.2981 0.1729 0.6737 0.047 Uiso 1 1 calc R U . . .
C6_3 C 0.2675(2) 0.3057(10) 0.7100(6) 0.049(3) Uani 1 1 d . . . . .
H6_3 H 0.2492 0.2732 0.6818 0.059 Uiso 1 1 calc R U . . .
C7_3 C 0.2652(2) 0.4132(11) 0.7550(6) 0.053(3) Uani 1 1 d . . . . .
H7_3 H 0.2454 0.4554 0.7572 0.063 Uiso 1 1 calc R U . . .
C8_3 C 0.2912(2) 0.4589(9) 0.7960(5) 0.039(2) Uani 1 1 d . . . . .
H8_3 H 0.2893 0.5341 0.8257 0.047 Uiso 1 1 calc R U . . .
C1_4 C 0.43656(17) 0.9439(6) 0.7348(4) 0.0163(16) Uani 1 1 d . . . . .
C2_4 C 0.44159(18) 1.0686(7) 0.7224(5) 0.0216(17) Uani 1 1 d . . . . .
H2_4 H 0.4280 1.1263 0.7486 0.026 Uiso 1 1 calc R U . . .
C3_4 C 0.46528(18) 1.1087(7) 0.6739(5) 0.0277(18) Uani 1 1 d . . . . .
H3_4 H 0.4679 1.1944 0.6656 0.033 Uiso 1 1 calc R U . . .
C4_4 C 0.4861(2) 1.0273(7) 0.6354(5) 0.031(2) Uani 1 1 d . . . . .
H4_4 H 0.5028 1.0573 0.6014 0.037 Uiso 1 1 calc R U . . .
C5_4 C 0.48231(19) 0.9022(7) 0.6473(5) 0.0274(18) Uani 1 1 d . . . . .
H5_4 H 0.4964 0.8454 0.6220 0.033 Uiso 1 1 calc R U . . .
C6_4 C 0.45747(18) 0.8613(7) 0.6967(4) 0.0206(17) Uani 1 1 d . . . . .
H6_4 H 0.4546 0.7757 0.7047 0.025 Uiso 1 1 calc R U . . .
C1_5 C 0.39639(18) 1.0023(6) 0.8746(4) 0.0192(17) Uani 1 1 d . . . . .
C2_5 C 0.36904(18) 1.0717(6) 0.8739(4) 0.0211(17) Uani 1 1 d . . . . .
H2_5 H 0.3533 1.0590 0.8310 0.025 Uiso 1 1 calc R U . . .
C3_5 C 0.3640(2) 1.1602(7) 0.9347(5) 0.0251(18) Uani 1 1 d . . . . .
H3_5 H 0.3449 1.2077 0.9335 0.030 Uiso 1 1 calc R U . . .
C4_5 C 0.3871(2) 1.1787(7) 0.9978(5) 0.0263(19) Uani 1 1 d . . . . .
H4_5 H 0.3840 1.2395 1.0396 0.032 Uiso 1 1 calc R U . . .
C5_5 C 0.41449(19) 1.1081(8) 0.9990(5) 0.0279(19) Uani 1 1 d . . . . .
H5_5 H 0.4304 1.1204 1.0416 0.033 Uiso 1 1 calc R U . . .
C6_5 C 0.41875(19) 1.0199(7) 0.9386(4) 0.0222(17) Uani 1 1 d . . . . .
H6_5 H 0.4374 0.9702 0.9408 0.027 Uiso 1 1 calc R U . . .
C1_6 C 0.36921(17) 0.8766(6) 0.7284(4) 0.0186(16) Uani 1 1 d . . . . .
C2_6 C 0.34854(19) 0.7799(7) 0.7341(5) 0.0296(19) Uani 1 1 d . . . . .
H2_6 H 0.3530 0.7158 0.7730 0.036 Uiso 1 1 calc R U . . .
C3_6 C 0.32112(19) 0.7742(7) 0.6841(5) 0.033(2) Uani 1 1 d . . . . .
H3_6 H 0.3069 0.7065 0.6886 0.039 Uiso 1 1 calc R U . . .
C4_6 C 0.31461(19) 0.8669(8) 0.6281(5) 0.031(2) Uani 1 1 d . . . . .
H4_6 H 0.2958 0.8640 0.5937 0.037 Uiso 1 1 calc R U . . .
C5_6 C 0.33548(18) 0.9639(7) 0.6220(5) 0.0271(19) Uani 1 1 d . . . . .
H5_6 H 0.3309 1.0278 0.5830 0.032 Uiso 1 1 calc R U . . .
C6_6 C 0.36277(19) 0.9707(6) 0.6707(5) 0.0237(18) Uani 1 1 d . . . . .
H6_6 H 0.3770 1.0380 0.6654 0.028 Uiso 1 1 calc R U . . .
C1_7 C 0.2663(3) 0.5599(12) 0.5235(8) 0.071(4) Uani 1 1 d . . . . .
H1_7 H 0.2861 0.5946 0.5070 0.085 Uiso 1 1 calc R U . . .
C2_7 C 0.2568(3) 0.4466(10) 0.4951(6) 0.059(3) Uani 1 1 d . . . . .
H2_7 H 0.2704 0.4021 0.4591 0.070 Uiso 1 1 calc R U . . .
C3_7 C 0.2282(2) 0.3959(10) 0.5168(5) 0.043(2) Uani 1 1 d . . . . .
H3_7 H 0.2220 0.3182 0.4950 0.052 Uiso 1 1 calc R U . . .
C4_7 C 0.2090(2) 0.4566(8) 0.5694(6) 0.043(2) Uani 1 1 d . . . . .
H4_7 H 0.1892 0.4217 0.5852 0.052 Uiso 1 1 calc R U . . .
C5_7 C 0.2182(2) 0.5696(9) 0.6000(6) 0.049(3) Uani 1 1 d . . . . .
H5_7 H 0.2047 0.6118 0.6378 0.059 Uiso 1 1 calc R U . . .
C6_7 C 0.2464(2) 0.6217(11) 0.5768(7) 0.061(3) Uani 1 1 d . . . . .
H6_7 H 0.2522 0.7005 0.5973 0.073 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 C2 1.772(7) . ?
Mn1 C1 1.779(8) . ?
Mn1 C3_1 2.130(7) . ?
Mn1 C2_1 2.140(7) . ?
Mn1 C4_1 2.141(8) . ?
Mn1 C5_1 2.154(7) . ?
Mn1 B1 2.157(9) . ?
Mn1 C1_1 2.161(7) . ?
Mn1 Au1 2.5473(11) . ?
C1 O1 1.166(9) . ?
C1 Au1 2.661(7) . ?
C2 O2 1.154(8) . ?
Au1 P1 2.2791(18) . ?
Au1 B1 2.326(8) . ?
B1 C1_3 1.523(11) . ?
B1 C1_2 1.606(11) . ?
P1 C1_4 1.813(7) . ?
P1 C1_5 1.819(7) . ?
P1 C1_6 1.835(7) . ?
C1_1 C5_1 1.399(11) . ?
C1_1 C2_1 1.411(11) . ?
C1_1 H1_1 0.9500 . ?
C2_1 C3_1 1.409(11) . ?
C2_1 H2_1 0.9500 . ?
C3_1 C4_1 1.400(11) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.426(10) . ?
C4_1 H4_1 0.9500 . ?
C5_1 H5_1 0.9500 . ?
C1_2 C3_2 1.538(10) . ?
C1_2 C2_2 1.542(10) . ?
C1_2 C4_2 1.543(10) . ?
C2_2 H2A_2 0.9800 . ?
C2_2 H2B_2 0.9800 . ?
C2_2 H2C_2 0.9800 . ?
C3_2 H3A_2 0.9800 . ?
C3_2 H3B_2 0.9800 . ?
C3_2 H3C_2 0.9800 . ?
C4_2 H4A_2 0.9800 . ?
C4_2 H4B_2 0.9800 . ?
C4_2 H4C_2 0.9800 . ?
C1_3 C2_3 1.221(10) . ?
C2_3 C3_3 1.435(10) . ?
C3_3 C4_3 1.375(11) . ?
C3_3 C8_3 1.390(11) . ?
C4_3 C5_3 1.397(11) . ?
C4_3 H4_3 0.9500 . ?
C5_3 C6_3 1.373(13) . ?
C5_3 H5_3 0.9500 . ?
C6_3 C7_3 1.378(14) . ?
C6_3 H6_3 0.9500 . ?
C7_3 C8_3 1.352(12) . ?
C7_3 H7_3 0.9500 . ?
C8_3 H8_3 0.9500 . ?
C1_4 C2_4 1.390(9) . ?
C1_4 C6_4 1.402(10) . ?
C2_4 C3_4 1.341(10) . ?
C2_4 H2_4 0.9500 . ?
C3_4 C4_4 1.394(11) . ?
C3_4 H3_4 0.9500 . ?
C4_4 C5_4 1.386(11) . ?
C4_4 H4_4 0.9500 . ?
C5_4 C6_4 1.388(10) . ?
C5_4 H5_4 0.9500 . ?
C6_4 H6_4 0.9500 . ?
C1_5 C2_5 1.372(10) . ?
C1_5 C6_5 1.385(10) . ?
C2_5 C3_5 1.386(10) . ?
C2_5 H2_5 0.9500 . ?
C3_5 C4_5 1.399(11) . ?
C3_5 H3_5 0.9500 . ?
C4_5 C5_5 1.380(11) . ?
C4_5 H4_5 0.9500 . ?
C5_5 C6_5 1.374(10) . ?
C5_5 H5_5 0.9500 . ?
C6_5 H6_5 0.9500 . ?
C1_6 C2_6 1.368(10) . ?
C1_6 C6_6 1.400(9) . ?
C2_6 C3_6 1.387(11) . ?
C2_6 H2_6 0.9500 . ?
C3_6 C4_6 1.373(11) . ?
C3_6 H3_6 0.9500 . ?
C4_6 C5_6 1.376(11) . ?
C4_6 H4_6 0.9500 . ?
C5_6 C6_6 1.372(10) . ?
C5_6 H5_6 0.9500 . ?
C6_6 H6_6 0.9500 . ?
C1_7 C2_7 1.372(15) . ?
C1_7 C6_7 1.376(15) . ?
C1_7 H1_7 0.9500 . ?
C2_7 C3_7 1.365(14) . ?
C2_7 H2_7 0.9500 . ?
C3_7 C4_7 1.347(13) . ?
C3_7 H3_7 0.9500 . ?
C4_7 C5_7 1.377(12) . ?
C4_7 H4_7 0.9500 . ?
C5_7 C6_7 1.368(14) . ?
C5_7 H5_7 0.9500 . ?
C6_7 H6_7 0.9500 . ?

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
C2 Mn1 C1 87.2(3) . . ?
C2 Mn1 C3_1 89.0(3) . . ?
C1 Mn1 C3_1 124.2(3) . . ?
C2 Mn1 C2_1 101.7(3) . . ?
C1 Mn1 C2_1 159.2(3) . . ?
C3_1 Mn1 C2_1 38.5(3) . . ?
C2 Mn1 C4_1 113.8(3) . . ?
C1 Mn1 C4_1 95.0(3) . . ?
C3_1 Mn1 C4_1 38.3(3) . . ?
C2_1 Mn1 C4_1 64.1(3) . . ?
C2 Mn1 C5_1 151.7(3) . . ?
C1 Mn1 C5_1 99.9(3) . . ?
C3_1 Mn1 C5_1 64.2(3) . . ?
C2_1 Mn1 C5_1 63.7(3) . . ?
C4_1 Mn1 C5_1 38.8(3) . . ?
C2 Mn1 B1 76.0(3) . . ?
C1 Mn1 B1 104.2(3) . . ?
C3_1 Mn1 B1 128.6(3) . . ?
C2_1 Mn1 B1 96.3(3) . . ?
C4_1 Mn1 B1 159.0(3) . . ?
C5_1 Mn1 B1 127.2(3) . . ?
C2 Mn1 C1_1 138.8(3) . . ?
C1 Mn1 C1_1 133.4(3) . . ?
C3_1 Mn1 C1_1 64.5(3) . . ?
C2_1 Mn1 C1_1 38.3(3) . . ?
C4_1 Mn1 C1_1 64.4(3) . . ?
C5_1 Mn1 C1_1 37.8(3) . . ?
B1 Mn1 C1_1 95.8(3) . . ?
C2 Mn1 Au1 122.7(2) . . ?
C1 Mn1 Au1 73.5(2) . . ?
C3_1 Mn1 Au1 146.1(2) . . ?
C2_1 Mn1 Au1 115.4(2) . . ?
C4_1 Mn1 Au1 121.1(2) . . ?
C5_1 Mn1 Au1 85.5(2) . . ?
B1 Mn1 Au1 58.6(2) . . ?
C1_1 Mn1 Au1 82.4(2) . . ?
O1 C1 Mn1 176.4(7) . . ?
O1 C1 Au1 116.9(5) . . ?
Mn1 C1 Au1 66.6(2) . . ?
O2 C2 Mn1 174.4(7) . . ?
P1 Au1 B1 140.4(2) . . ?
P1 Au1 Mn1 166.99(6) . . ?
B1 Au1 Mn1 52.3(2) . . ?
P1 Au1 C1 134.73(17) . . ?
B1 Au1 C1 77.0(3) . . ?
Mn1 Au1 C1 39.88(16) . . ?
C1_3 B1 C1_2 113.6(7) . . ?
C1_3 B1 Mn1 113.0(5) . . ?
C1_2 B1 Mn1 131.8(6) . . ?
C1_3 B1 Au1 106.1(5) . . ?
C1_2 B1 Au1 108.4(5) . . ?
Mn1 B1 Au1 69.1(3) . . ?
C1_4 P1 C1_5 105.3(3) . . ?
C1_4 P1 C1_6 105.9(3) . . ?
C1_5 P1 C1_6 106.0(3) . . ?
C1_4 P1 Au1 113.8(2) . . ?
C1_5 P1 Au1 111.0(2) . . ?
C1_6 P1 Au1 114.2(2) . . ?
C5_1 C1_1 C2_1 107.5(7) . . ?
C5_1 C1_1 Mn1 70.8(4) . . ?
C2_1 C1_1 Mn1 70.1(4) . . ?
C5_1 C1_1 H1_1 126.3 . . ?
C2_1 C1_1 H1_1 126.3 . . ?
Mn1 C1_1 H1_1 124.4 . . ?
C3_1 C2_1 C1_1 108.5(8) . . ?
C3_1 C2_1 Mn1 70.3(4) . . ?
C1_1 C2_1 Mn1 71.6(4) . . ?
C3_1 C2_1 H2_1 125.7 . . ?
C1_1 C2_1 H2_1 125.7 . . ?
Mn1 C2_1 H2_1 123.9 . . ?
C4_1 C3_1 C2_1 108.1(7) . . ?
C4_1 C3_1 Mn1 71.3(4) . . ?
C2_1 C3_1 Mn1 71.1(4) . . ?
C4_1 C3_1 H3_1 126.0 . . ?
C2_1 C3_1 H3_1 126.0 . . ?
Mn1 C3_1 H3_1 123.2 . . ?
C3_1 C4_1 C5_1 107.5(7) . . ?
C3_1 C4_1 Mn1 70.4(4) . . ?
C5_1 C4_1 Mn1 71.1(4) . . ?
C3_1 C4_1 H4_1 126.3 . . ?
C5_1 C4_1 H4_1 126.3 . . ?
Mn1 C4_1 H4_1 123.8 . . ?
C1_1 C5_1 C4_1 108.5(7) . . ?
C1_1 C5_1 Mn1 71.3(4) . . ?
C4_1 C5_1 Mn1 70.1(4) . . ?
C1_1 C5_1 H5_1 125.8 . . ?
C4_1 C5_1 H5_1 125.8 . . ?
Mn1 C5_1 H5_1 124.4 . . ?
C3_2 C1_2 C2_2 107.0(6) . . ?
C3_2 C1_2 C4_2 108.7(6) . . ?
C2_2 C1_2 C4_2 107.8(6) . . ?
C3_2 C1_2 B1 115.5(7) . . ?
C2_2 C1_2 B1 108.5(6) . . ?
C4_2 C1_2 B1 109.1(6) . . ?
C1_2 C2_2 H2A_2 109.5 . . ?
C1_2 C2_2 H2B_2 109.5 . . ?
H2A_2 C2_2 H2B_2 109.5 . . ?
C1_2 C2_2 H2C_2 109.5 . . ?
H2A_2 C2_2 H2C_2 109.5 . . ?
H2B_2 C2_2 H2C_2 109.5 . . ?
C1_2 C3_2 H3A_2 109.5 . . ?
C1_2 C3_2 H3B_2 109.5 . . ?
H3A_2 C3_2 H3B_2 109.5 . . ?
C1_2 C3_2 H3C_2 109.5 . . ?
H3A_2 C3_2 H3C_2 109.5 . . ?
H3B_2 C3_2 H3C_2 109.5 . . ?
C1_2 C4_2 H4A_2 109.5 . . ?
C1_2 C4_2 H4B_2 109.5 . . ?
H4A_2 C4_2 H4B_2 109.5 . . ?
C1_2 C4_2 H4C_2 109.5 . . ?
H4A_2 C4_2 H4C_2 109.5 . . ?
H4B_2 C4_2 H4C_2 109.5 . . ?
C2_3 C1_3 B1 175.8(8) . . ?
C1_3 C2_3 C3_3 175.1(8) . . ?
C4_3 C3_3 C8_3 118.2(7) . . ?
C4_3 C3_3 C2_3 121.3(7) . . ?
C8_3 C3_3 C2_3 120.5(7) . . ?
C3_3 C4_3 C5_3 120.5(8) . . ?
C3_3 C4_3 H4_3 119.8 . . ?
C5_3 C4_3 H4_3 119.8 . . ?
C6_3 C5_3 C4_3 119.6(9) . . ?
C6_3 C5_3 H5_3 120.2 . . ?
C4_3 C5_3 H5_3 120.2 . . ?
C5_3 C6_3 C7_3 119.8(9) . . ?
C5_3 C6_3 H6_3 120.1 . . ?
C7_3 C6_3 H6_3 120.1 . . ?
C8_3 C7_3 C6_3 120.3(9) . . ?
C8_3 C7_3 H7_3 119.9 . . ?
C6_3 C7_3 H7_3 119.9 . . ?
C7_3 C8_3 C3_3 121.6(9) . . ?
C7_3 C8_3 H8_3 119.2 . . ?
C3_3 C8_3 H8_3 119.2 . . ?
C2_4 C1_4 C6_4 117.9(7) . . ?
C2_4 C1_4 P1 123.4(6) . . ?
C6_4 C1_4 P1 118.7(5) . . ?
C3_4 C2_4 C1_4 121.1(7) . . ?
C3_4 C2_4 H2_4 119.4 . . ?
C1_4 C2_4 H2_4 119.4 . . ?
C2_4 C3_4 C4_4 121.4(7) . . ?
C2_4 C3_4 H3_4 119.3 . . ?
C4_4 C3_4 H3_4 119.3 . . ?
C5_4 C4_4 C3_4 119.5(7) . . ?
C5_4 C4_4 H4_4 120.3 . . ?
C3_4 C4_4 H4_4 120.3 . . ?
C4_4 C5_4 C6_4 118.8(7) . . ?
C4_4 C5_4 H5_4 120.6 . . ?
C6_4 C5_4 H5_4 120.6 . . ?
C5_4 C6_4 C1_4 121.3(7) . . ?
C5_4 C6_4 H6_4 119.3 . . ?
C1_4 C6_4 H6_4 119.3 . . ?
C2_5 C1_5 C6_5 118.8(7) . . ?
C2_5 C1_5 P1 123.7(6) . . ?
C6_5 C1_5 P1 117.5(6) . . ?
C1_5 C2_5 C3_5 121.0(7) . . ?
C1_5 C2_5 H2_5 119.5 . . ?
C3_5 C2_5 H2_5 119.5 . . ?
C2_5 C3_5 C4_5 119.4(7) . . ?
C2_5 C3_5 H3_5 120.3 . . ?
C4_5 C3_5 H3_5 120.3 . . ?
C5_5 C4_5 C3_5 119.6(7) . . ?
C5_5 C4_5 H4_5 120.2 . . ?
C3_5 C4_5 H4_5 120.2 . . ?
C6_5 C5_5 C4_5 119.9(7) . . ?
C6_5 C5_5 H5_5 120.1 . . ?
C4_5 C5_5 H5_5 120.1 . . ?
C5_5 C6_5 C1_5 121.2(7) . . ?
C5_5 C6_5 H6_5 119.4 . . ?
C1_5 C6_5 H6_5 119.4 . . ?
C2_6 C1_6 C6_6 119.6(7) . . ?
C2_6 C1_6 P1 119.6(6) . . ?
C6_6 C1_6 P1 120.8(6) . . ?
C1_6 C2_6 C3_6 120.9(7) . . ?
C1_6 C2_6 H2_6 119.5 . . ?
C3_6 C2_6 H2_6 119.5 . . ?
C4_6 C3_6 C2_6 119.6(8) . . ?
C4_6 C3_6 H3_6 120.2 . . ?
C2_6 C3_6 H3_6 120.2 . . ?
C3_6 C4_6 C5_6 119.5(7) . . ?
C3_6 C4_6 H4_6 120.2 . . ?
C5_6 C4_6 H4_6 120.2 . . ?
C6_6 C5_6 C4_6 121.6(7) . . ?
C6_6 C5_6 H5_6 119.2 . . ?
C4_6 C5_6 H5_6 119.2 . . ?
C5_6 C6_6 C1_6 118.8(7) . . ?
C5_6 C6_6 H6_6 120.6 . . ?
C1_6 C6_6 H6_6 120.6 . . ?
C2_7 C1_7 C6_7 117.9(11) . . ?
C2_7 C1_7 H1_7 121.1 . . ?
C6_7 C1_7 H1_7 121.1 . . ?
C3_7 C2_7 C1_7 122.1(11) . . ?
C3_7 C2_7 H2_7 119.0 . . ?
C1_7 C2_7 H2_7 119.0 . . ?
C4_7 C3_7 C2_7 119.7(10) . . ?
C4_7 C3_7 H3_7 120.2 . . ?
C2_7 C3_7 H3_7 120.2 . . ?
C3_7 C4_7 C5_7 119.6(10) . . ?
C3_7 C4_7 H4_7 120.2 . . ?
C5_7 C4_7 H4_7 120.2 . . ?
C6_7 C5_7 C4_7 120.8(10) . . ?
C6_7 C5_7 H5_7 119.6 . . ?
C4_7 C5_7 H5_7 119.6 . . ?
C5_7 C6_7 C1_7 120.0(11) . . ?
C5_7 C6_7 H6_7 120.0 . . ?
C1_7 C6_7 H6_7 120.0 . . ?

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
C2 Mn1 C1 Au1 -125.3(2) . . . . ?
C3_1 Mn1 C1 Au1 147.7(3) . . . . ?
C2_1 Mn1 C1 Au1 118.6(8) . . . . ?
C4_1 Mn1 C1 Au1 121.0(2) . . . . ?
C5_1 Mn1 C1 Au1 82.2(2) . . . . ?
B1 Mn1 C1 Au1 -50.5(3) . . . . ?
C1_1 Mn1 C1 Au1 62.0(4) . . . . ?
C5_1 C1_1 C2_1 C3_1 0.3(8) . . . . ?
Mn1 C1_1 C2_1 C3_1 -61.0(5) . . . . ?
C5_1 C1_1 C2_1 Mn1 61.3(5) . . . . ?
C1_1 C2_1 C3_1 C4_1 -0.3(8) . . . . ?
Mn1 C2_1 C3_1 C4_1 -62.1(5) . . . . ?
C1_1 C2_1 C3_1 Mn1 61.8(5) . . . . ?
C2_1 C3_1 C4_1 C5_1 0.1(8) . . . . ?
Mn1 C3_1 C4_1 C5_1 -61.8(5) . . . . ?
C2_1 C3_1 C4_1 Mn1 62.0(5) . . . . ?
C2_1 C1_1 C5_1 C4_1 -0.2(8) . . . . ?
Mn1 C1_1 C5_1 C4_1 60.6(5) . . . . ?
C2_1 C1_1 C5_1 Mn1 -60.8(5) . . . . ?
C3_1 C4_1 C5_1 C1_1 0.0(8) . . . . ?
Mn1 C4_1 C5_1 C1_1 -61.4(5) . . . . ?
C3_1 C4_1 C5_1 Mn1 61.4(5) . . . . ?
C1_3 B1 C1_2 C3_2 -174.5(6) . . . . ?
Mn1 B1 C1_2 C3_2 21.3(10) . . . . ?
Au1 B1 C1_2 C3_2 -56.8(7) . . . . ?
C1_3 B1 C1_2 C2_2 -54.5(8) . . . . ?
Mn1 B1 C1_2 C2_2 141.3(6) . . . . ?
Au1 B1 C1_2 C2_2 63.2(7) . . . . ?
C1_3 B1 C1_2 C4_2 62.7(8) . . . . ?
Mn1 B1 C1_2 C4_2 -101.5(8) . . . . ?
Au1 B1 C1_2 C4_2 -179.6(5) . . . . ?
C8_3 C3_3 C4_3 C5_3 -1.1(12) . . . . ?
C2_3 C3_3 C4_3 C5_3 178.3(7) . . . . ?
C3_3 C4_3 C5_3 C6_3 -1.0(13) . . . . ?
C4_3 C5_3 C6_3 C7_3 2.0(14) . . . . ?
C5_3 C6_3 C7_3 C8_3 -0.8(16) . . . . ?
C6_3 C7_3 C8_3 C3_3 -1.4(16) . . . . ?
C4_3 C3_3 C8_3 C7_3 2.3(13) . . . . ?
C2_3 C3_3 C8_3 C7_3 -177.1(9) . . . . ?
C1_5 P1 C1_4 C2_4 -27.4(7) . . . . ?
C1_6 P1 C1_4 C2_4 84.5(6) . . . . ?
Au1 P1 C1_4 C2_4 -149.2(5) . . . . ?
C1_5 P1 C1_4 C6_4 152.3(5) . . . . ?
C1_6 P1 C1_4 C6_4 -95.7(6) . . . . ?
Au1 P1 C1_4 C6_4 30.5(6) . . . . ?
C6_4 C1_4 C2_4 C3_4 1.4(11) . . . . ?
P1 C1_4 C2_4 C3_4 -178.8(6) . . . . ?
C1_4 C2_4 C3_4 C4_4 -1.2(12) . . . . ?
C2_4 C3_4 C4_4 C5_4 0.2(12) . . . . ?
C3_4 C4_4 C5_4 C6_4 0.6(11) . . . . ?
C4_4 C5_4 C6_4 C1_4 -0.4(11) . . . . ?
C2_4 C1_4 C6_4 C5_4 -0.5(10) . . . . ?
P1 C1_4 C6_4 C5_4 179.7(5) . . . . ?
C1_4 P1 C1_5 C2_5 109.8(6) . . . . ?
C1_6 P1 C1_5 C2_5 -2.2(7) . . . . ?
Au1 P1 C1_5 C2_5 -126.6(6) . . . . ?
C1_4 P1 C1_5 C6_5 -72.4(6) . . . . ?
C1_6 P1 C1_5 C6_5 175.7(6) . . . . ?
Au1 P1 C1_5 C6_5 51.2(6) . . . . ?
C6_5 C1_5 C2_5 C3_5 1.4(11) . . . . ?
P1 C1_5 C2_5 C3_5 179.2(6) . . . . ?
C1_5 C2_5 C3_5 C4_5 0.0(11) . . . . ?
C2_5 C3_5 C4_5 C5_5 -0.5(11) . . . . ?
C3_5 C4_5 C5_5 C6_5 -0.3(12) . . . . ?
C4_5 C5_5 C6_5 C1_5 1.7(12) . . . . ?
C2_5 C1_5 C6_5 C5_5 -2.3(11) . . . . ?
P1 C1_5 C6_5 C5_5 179.8(6) . . . . ?
C1_4 P1 C1_6 C2_6 141.8(6) . . . . ?
C1_5 P1 C1_6 C2_6 -106.8(6) . . . . ?
Au1 P1 C1_6 C2_6 15.8(7) . . . . ?
C1_4 P1 C1_6 C6_6 -39.7(7) . . . . ?
C1_5 P1 C1_6 C6_6 71.8(7) . . . . ?
Au1 P1 C1_6 C6_6 -165.7(5) . . . . ?
C6_6 C1_6 C2_6 C3_6 -0.5(12) . . . . ?
P1 C1_6 C2_6 C3_6 178.1(6) . . . . ?
C1_6 C2_6 C3_6 C4_6 -0.1(13) . . . . ?
C2_6 C3_6 C4_6 C5_6 0.4(13) . . . . ?
C3_6 C4_6 C5_6 C6_6 -0.1(13) . . . . ?
C4_6 C5_6 C6_6 C1_6 -0.5(12) . . . . ?
C2_6 C1_6 C6_6 C5_6 0.8(11) . . . . ?
P1 C1_6 C6_6 C5_6 -177.8(6) . . . . ?
C6_7 C1_7 C2_7 C3_7 1.2(17) . . . . ?
C1_7 C2_7 C3_7 C4_7 -1.6(16) . . . . ?
C2_7 C3_7 C4_7 C5_7 0.5(14) . . . . ?
C3_7 C4_7 C5_7 C6_7 1.0(15) . . . . ?
C4_7 C5_7 C6_7 C1_7 -1.5(16) . . . . ?
C2_7 C1_7 C6_7 C5_7 0.4(17) . . . . ?

_refine_diff_density_max         1.386
_refine_diff_density_min         -2.222
_refine_diff_density_rms         0.250

_shelxl_version_number           2014/6

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_05c
_database_code_depnum_ccdc_archive 'CCDC 1033286'
_audit_update_record             
;
2014-11-07 deposited with the CCDC.
2015-03-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        05c
_chemical_name_common            ?
_chemical_formula_moiety         'C30 H29 Au B Mn N O2 P S'

_chemical_formula_sum            'C30 H29 Au B Mn N O2 P S'
_chemical_formula_weight         761.29

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 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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 0.0060 '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'
Mn Mn 0.3368 0.7283 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.491(2)
_cell_length_b                   13.559(2)
_cell_length_c                   16.412(2)
_cell_angle_alpha                90
_cell_angle_beta                 101.959(15)
_cell_angle_gamma                90
_cell_volume                     2937.1(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9904
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      28.15

_exptl_crystal_description       block
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.722
_exptl_crystal_F_000             1488
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    5.572
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3460
_exptl_absorpt_correction_T_max  0.3881
_exptl_absorpt_process_details   'Sadabs 2008/1 (Bruker 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            42216
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.783
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6738
_reflns_number_gt                5932
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 ver. 2010.3 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. 7.68A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. 7.68A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2012)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0267P)²+11.1218P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   iterative
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6738
_refine_ls_number_parameters     346
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0300
_refine_ls_wR_factor_ref         0.0688
_refine_ls_wR_factor_gt          0.0662
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.46144(2) 0.71701(2) 0.89478(2) 0.01640(5) Uani 1 1 d . . . . .
C2 C 0.2225(3) 0.6725(4) 0.9797(3) 0.0327(11) Uani 1 1 d . . . . .
O2 O 0.1362(2) 0.6632(4) 0.9714(2) 0.0504(11) Uani 1 1 d . . . . .
P1 P 0.58759(7) 0.73529(7) 0.82161(6) 0.01371(19) Uani 1 1 d . . . . .
Mn1 Mn 0.35608(5) 0.68050(5) 1.00387(4) 0.02025(13) Uani 1 1 d . . . . .
C1 C 0.3611(3) 0.5672(3) 0.9506(3) 0.0264(9) Uani 1 1 d . . . . .
O1 O 0.3609(3) 0.4902(3) 0.9200(2) 0.0417(9) Uani 1 1 d . . . . .
B1 B 0.3041(4) 0.7792(4) 0.9046(3) 0.0241(10) Uani 1 1 d . . . . .
C1_1 C 0.4484(4) 0.7864(4) 1.0831(3) 0.0347(11) Uani 1 1 d . . . . .
H1_1 H 0.4682 0.8481 1.0641 0.042 Uiso 1 1 calc R U . . .
C2_1 C 0.5023(3) 0.6971(4) 1.0865(3) 0.0309(11) Uani 1 1 d . . . . .
H2_1 H 0.5652 0.6882 1.0701 0.037 Uiso 1 1 calc R U . . .
C3_1 C 0.4468(4) 0.6229(4) 1.1182(3) 0.0359(12) Uani 1 1 d . . . . .
H3_1 H 0.4656 0.5556 1.1269 0.043 Uiso 1 1 calc R U . . .
C4_1 C 0.3592(4) 0.6670(5) 1.1344(3) 0.0395(13) Uani 1 1 d . . . . .
H4_1 H 0.3079 0.6343 1.1561 0.047 Uiso 1 1 calc R U . . .
C5_1 C 0.3591(4) 0.7673(4) 1.1135(3) 0.0395(13) Uani 1 1 d . . . . .
H5_1 H 0.3084 0.8141 1.1187 0.047 Uiso 1 1 calc R U . . .
C1_2 C 0.7129(3) 0.7260(3) 0.8881(2) 0.0166(8) Uani 1 1 d . . . . .
C2_2 C 0.7969(3) 0.7750(3) 0.8720(3) 0.0198(8) Uani 1 1 d . . . . .
H2_2 H 0.7904 0.8171 0.8250 0.024 Uiso 1 1 calc R U . . .
C3_2 C 0.8911(3) 0.7623(3) 0.9254(3) 0.0257(9) Uani 1 1 d . . . . .
H3_2 H 0.9486 0.7962 0.9146 0.031 Uiso 1 1 calc R U . . .
C4_2 C 0.9011(3) 0.7008(3) 0.9935(3) 0.0281(10) Uani 1 1 d . . . . .
H4_2 H 0.9654 0.6928 1.0296 0.034 Uiso 1 1 calc R U . . .
C5_2 C 0.8179(3) 0.6506(4) 1.0097(3) 0.0285(10) Uani 1 1 d . . . . .
H5_2 H 0.8250 0.6081 1.0565 0.034 Uiso 1 1 calc R U . . .
C6_2 C 0.7239(3) 0.6630(3) 0.9568(3) 0.0224(9) Uani 1 1 d . . . . .
H6_2 H 0.6667 0.6283 0.9674 0.027 Uiso 1 1 calc R U . . .
C1_3 C 0.5798(3) 0.8528(3) 0.7675(2) 0.0156(7) Uani 1 1 d . . . . .
C2_3 C 0.5402(3) 0.9344(3) 0.8023(2) 0.0198(8) Uani 1 1 d . . . . .
H2_3 H 0.5220 0.9285 0.8550 0.024 Uiso 1 1 calc R U . . .
C3_3 C 0.5275(3) 1.0235(3) 0.7603(3) 0.0255(9) Uani 1 1 d . . . . .
H3_3 H 0.5011 1.0786 0.7845 0.031 Uiso 1 1 calc R U . . .
C4_3 C 0.5531(3) 1.0328(3) 0.6833(3) 0.0252(9) Uani 1 1 d . . . . .
H4_3 H 0.5437 1.0940 0.6545 0.030 Uiso 1 1 calc R U . . .
C5_3 C 0.5925(3) 0.9526(3) 0.6481(3) 0.0245(9) Uani 1 1 d . . . . .
H5_3 H 0.6110 0.9591 0.5956 0.029 Uiso 1 1 calc R U . . .
C6_3 C 0.6051(3) 0.8630(3) 0.6896(3) 0.0192(8) Uani 1 1 d . . . . .
H6_3 H 0.6311 0.8080 0.6648 0.023 Uiso 1 1 calc R U . . .
C1_4 C 0.5866(3) 0.6448(3) 0.7399(2) 0.0166(8) Uani 1 1 d . . . . .
C2_4 C 0.4941(3) 0.6230(3) 0.6873(3) 0.0232(9) Uani 1 1 d . . . . .
H2_4 H 0.4334 0.6519 0.6971 0.028 Uiso 1 1 calc R U . . .
C3_4 C 0.4905(4) 0.5594(4) 0.6208(3) 0.0299(10) Uani 1 1 d . . . . .
H3_4 H 0.4274 0.5450 0.5848 0.036 Uiso 1 1 calc R U . . .
C4_4 C 0.5784(4) 0.5167(3) 0.6067(3) 0.0309(10) Uani 1 1 d . . . . .
H4_4 H 0.5758 0.4739 0.5605 0.037 Uiso 1 1 calc R U . . .
C5_4 C 0.6700(3) 0.5364(3) 0.6597(3) 0.0277(10) Uani 1 1 d . . . . .
H5_4 H 0.7301 0.5058 0.6504 0.033 Uiso 1 1 calc R U . . .
C6_4 C 0.6749(3) 0.6002(3) 0.7262(3) 0.0221(9) Uani 1 1 d . . . . .
H6_4 H 0.7381 0.6137 0.7623 0.027 Uiso 1 1 calc R U . . .
C1_5 C 0.2331(3) 0.7673(4) 0.8134(3) 0.0319(11) Uani 1 1 d . . . . .
C2_5 C 0.2763(4) 0.8307(4) 0.7502(3) 0.0371(12) Uani 1 1 d . . . . .
H2A_5 H 0.3438 0.8065 0.7470 0.056 Uiso 1 1 calc R U . . .
H2B_5 H 0.2809 0.8996 0.7684 0.056 Uiso 1 1 calc R U . . .
H2C_5 H 0.2313 0.8259 0.6951 0.056 Uiso 1 1 calc R U . . .
C3_5 C 0.1256(4) 0.8108(6) 0.8118(3) 0.0542(18) Uani 1 1 d . . . . .
H3A_5 H 0.1319 0.8798 0.8298 0.081 Uiso 1 1 calc R U . . .
H3B_5 H 0.0926 0.7728 0.8495 0.081 Uiso 1 1 calc R U . . .
H3C_5 H 0.0847 0.8070 0.7551 0.081 Uiso 1 1 calc R U . . .
C4_5 C 0.2219(3) 0.6615(4) 0.7805(3) 0.0337(11) Uani 1 1 d . . . . .
H4A_5 H 0.1801 0.6612 0.7240 0.051 Uiso 1 1 calc R U . . .
H4B_5 H 0.1894 0.6210 0.8169 0.051 Uiso 1 1 calc R U . . .
H4C_5 H 0.2890 0.6344 0.7794 0.051 Uiso 1 1 calc R U . . .
N1_6 N 0.3099(3) 0.8872(3) 0.9325(3) 0.0331(9) Uani 1 1 d . . . . .
C2_6 C 0.3119(4) 0.9631(5) 0.9486(3) 0.0386(12) Uani 1 1 d . . . . .
S3_6 S 0.31193(12) 1.08042(10) 0.97498(9) 0.0455(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Au1 P1 2.2906(10) . ?
Au1 B1 2.320(5) . ?
Au1 Mn1 2.5546(7) . ?
Au1 C1 2.704(4) . ?
C2 O2 1.150(5) . ?
C2 Mn1 1.767(5) . ?
P1 C1_4 1.815(4) . ?
P1 C1_3 1.816(4) . ?
P1 C1_2 1.817(4) . ?
Mn1 C1 1.776(5) . ?
Mn1 B1 2.113(5) . ?
Mn1 C4_1 2.142(4) . ?
Mn1 C5_1 2.143(5) . ?
Mn1 C1_1 2.153(5) . ?
Mn1 C2_1 2.161(4) . ?
Mn1 C3_1 2.163(5) . ?
C1 O1 1.159(6) . ?
B1 N1_6 1.532(7) . ?
B1 C1_5 1.609(7) . ?
C1_1 C2_1 1.407(7) . ?
C1_1 C5_1 1.420(7) . ?
C1_1 H1_1 0.9500 . ?
C2_1 C3_1 1.417(7) . ?
C2_1 H2_1 0.9500 . ?
C3_1 C4_1 1.398(7) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.402(8) . ?
C4_1 H4_1 0.9500 . ?
C5_1 H5_1 0.9500 . ?
C1_2 C2_2 1.385(5) . ?
C1_2 C6_2 1.398(6) . ?
C2_2 C3_2 1.396(6) . ?
C2_2 H2_2 0.9500 . ?
C3_2 C4_2 1.379(7) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.384(7) . ?
C4_2 H4_2 0.9500 . ?
C5_2 C6_2 1.392(6) . ?
C5_2 H5_2 0.9500 . ?
C6_2 H6_2 0.9500 . ?
C1_3 C6_3 1.397(5) . ?
C1_3 C2_3 1.400(5) . ?
C2_3 C3_3 1.385(6) . ?
C2_3 H2_3 0.9500 . ?
C3_3 C4_3 1.383(6) . ?
C3_3 H3_3 0.9500 . ?
C4_3 C5_3 1.388(6) . ?
C4_3 H4_3 0.9500 . ?
C5_3 C6_3 1.385(6) . ?
C5_3 H5_3 0.9500 . ?
C6_3 H6_3 0.9500 . ?
C1_4 C2_4 1.394(6) . ?
C1_4 C6_4 1.396(5) . ?
C2_4 C3_4 1.384(6) . ?
C2_4 H2_4 0.9500 . ?
C3_4 C4_4 1.381(7) . ?
C3_4 H3_4 0.9500 . ?
C4_4 C5_4 1.382(7) . ?
C4_4 H4_4 0.9500 . ?
C5_4 C6_4 1.384(6) . ?
C5_4 H5_4 0.9500 . ?
C6_4 H6_4 0.9500 . ?
C1_5 C4_5 1.530(7) . ?
C1_5 C2_5 1.550(7) . ?
C1_5 C3_5 1.561(6) . ?
C2_5 H2A_5 0.9800 . ?
C2_5 H2B_5 0.9800 . ?
C2_5 H2C_5 0.9800 . ?
C3_5 H3A_5 0.9800 . ?
C3_5 H3B_5 0.9800 . ?
C3_5 H3C_5 0.9800 . ?
C4_5 H4A_5 0.9800 . ?
C4_5 H4B_5 0.9800 . ?
C4_5 H4C_5 0.9800 . ?
N1_6 C2_6 1.062(7) . ?
C2_6 S3_6 1.648(7) . ?

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
P1 Au1 B1 141.88(13) . . ?
P1 Au1 Mn1 165.97(3) . . ?
B1 Au1 Mn1 51.10(12) . . ?
P1 Au1 C1 137.50(10) . . ?
B1 Au1 C1 73.75(16) . . ?
Mn1 Au1 C1 39.35(10) . . ?
O2 C2 Mn1 173.5(4) . . ?
C1_4 P1 C1_3 103.96(18) . . ?
C1_4 P1 C1_2 105.08(18) . . ?
C1_3 P1 C1_2 107.84(18) . . ?
C1_4 P1 Au1 114.91(13) . . ?
C1_3 P1 Au1 112.16(13) . . ?
C1_2 P1 Au1 112.21(13) . . ?
C2 Mn1 C1 88.7(2) . . ?
C2 Mn1 B1 72.9(2) . . ?
C1 Mn1 B1 102.0(2) . . ?
C2 Mn1 C4_1 91.5(2) . . ?
C1 Mn1 C4_1 115.1(2) . . ?
B1 Mn1 C4_1 139.5(2) . . ?
C2 Mn1 C5_1 93.6(2) . . ?
C1 Mn1 C5_1 153.2(2) . . ?
B1 Mn1 C5_1 104.2(2) . . ?
C4_1 Mn1 C5_1 38.2(2) . . ?
C2 Mn1 C1_1 127.7(2) . . ?
C1 Mn1 C1_1 143.0(2) . . ?
B1 Mn1 C1_1 95.8(2) . . ?
C4_1 Mn1 C1_1 64.1(2) . . ?
C5_1 Mn1 C1_1 38.60(19) . . ?
C2 Mn1 C2_1 154.6(2) . . ?
C1 Mn1 C2_1 106.0(2) . . ?
B1 Mn1 C2_1 122.1(2) . . ?
C4_1 Mn1 C2_1 63.61(18) . . ?
C5_1 Mn1 C2_1 63.90(19) . . ?
C1_1 Mn1 C2_1 38.06(19) . . ?
C2 Mn1 C3_1 122.7(2) . . ?
C1 Mn1 C3_1 92.4(2) . . ?
B1 Mn1 C3_1 159.3(2) . . ?
C4_1 Mn1 C3_1 37.91(19) . . ?
C5_1 Mn1 C3_1 64.0(2) . . ?
C1_1 Mn1 C3_1 64.2(2) . . ?
C2_1 Mn1 C3_1 38.27(18) . . ?
C2 Mn1 Au1 123.01(15) . . ?
C1 Mn1 Au1 74.88(14) . . ?
B1 Mn1 Au1 58.70(13) . . ?
C4_1 Mn1 Au1 145.01(13) . . ?
C5_1 Mn1 Au1 124.43(16) . . ?
C1_1 Mn1 Au1 87.59(14) . . ?
C2_1 Mn1 Au1 81.45(12) . . ?
C3_1 Mn1 Au1 112.42(13) . . ?
O1 C1 Mn1 175.1(4) . . ?
O1 C1 Au1 119.1(3) . . ?
Mn1 C1 Au1 65.77(14) . . ?
N1_6 B1 C1_5 110.9(4) . . ?
N1_6 B1 Mn1 112.7(3) . . ?
C1_5 B1 Mn1 133.9(4) . . ?
N1_6 B1 Au1 112.2(3) . . ?
C1_5 B1 Au1 106.1(3) . . ?
Mn1 B1 Au1 70.20(15) . . ?
C2_1 C1_1 C5_1 107.4(5) . . ?
C2_1 C1_1 Mn1 71.3(3) . . ?
C5_1 C1_1 Mn1 70.3(3) . . ?
C2_1 C1_1 H1_1 126.3 . . ?
C5_1 C1_1 H1_1 126.3 . . ?
Mn1 C1_1 H1_1 123.7 . . ?
C1_1 C2_1 C3_1 108.5(4) . . ?
C1_1 C2_1 Mn1 70.7(3) . . ?
C3_1 C2_1 Mn1 70.9(3) . . ?
C1_1 C2_1 H2_1 125.7 . . ?
C3_1 C2_1 H2_1 125.7 . . ?
Mn1 C2_1 H2_1 124.3 . . ?
C4_1 C3_1 C2_1 107.3(5) . . ?
C4_1 C3_1 Mn1 70.2(3) . . ?
C2_1 C3_1 Mn1 70.8(3) . . ?
C4_1 C3_1 H3_1 126.3 . . ?
C2_1 C3_1 H3_1 126.3 . . ?
Mn1 C3_1 H3_1 124.3 . . ?
C3_1 C4_1 C5_1 109.0(5) . . ?
C3_1 C4_1 Mn1 71.9(3) . . ?
C5_1 C4_1 Mn1 70.9(3) . . ?
C3_1 C4_1 H4_1 125.5 . . ?
C5_1 C4_1 H4_1 125.5 . . ?
Mn1 C4_1 H4_1 123.3 . . ?
C4_1 C5_1 C1_1 107.8(5) . . ?
C4_1 C5_1 Mn1 70.8(3) . . ?
C1_1 C5_1 Mn1 71.1(3) . . ?
C4_1 C5_1 H5_1 126.1 . . ?
C1_1 C5_1 H5_1 126.1 . . ?
Mn1 C5_1 H5_1 123.6 . . ?
C2_2 C1_2 C6_2 119.5(4) . . ?
C2_2 C1_2 P1 123.3(3) . . ?
C6_2 C1_2 P1 117.1(3) . . ?
C1_2 C2_2 C3_2 119.7(4) . . ?
C1_2 C2_2 H2_2 120.1 . . ?
C3_2 C2_2 H2_2 120.1 . . ?
C4_2 C3_2 C2_2 120.4(4) . . ?
C4_2 C3_2 H3_2 119.8 . . ?
C2_2 C3_2 H3_2 119.8 . . ?
C3_2 C4_2 C5_2 120.4(4) . . ?
C3_2 C4_2 H4_2 119.8 . . ?
C5_2 C4_2 H4_2 119.8 . . ?
C4_2 C5_2 C6_2 119.5(4) . . ?
C4_2 C5_2 H5_2 120.3 . . ?
C6_2 C5_2 H5_2 120.3 . . ?
C5_2 C6_2 C1_2 120.5(4) . . ?
C5_2 C6_2 H6_2 119.8 . . ?
C1_2 C6_2 H6_2 119.8 . . ?
C6_3 C1_3 C2_3 118.8(4) . . ?
C6_3 C1_3 P1 122.2(3) . . ?
C2_3 C1_3 P1 118.8(3) . . ?
C3_3 C2_3 C1_3 120.3(4) . . ?
C3_3 C2_3 H2_3 119.9 . . ?
C1_3 C2_3 H2_3 119.9 . . ?
C4_3 C3_3 C2_3 120.4(4) . . ?
C4_3 C3_3 H3_3 119.8 . . ?
C2_3 C3_3 H3_3 119.8 . . ?
C3_3 C4_3 C5_3 119.8(4) . . ?
C3_3 C4_3 H4_3 120.1 . . ?
C5_3 C4_3 H4_3 120.1 . . ?
C6_3 C5_3 C4_3 120.1(4) . . ?
C6_3 C5_3 H5_3 119.9 . . ?
C4_3 C5_3 H5_3 119.9 . . ?
C5_3 C6_3 C1_3 120.5(4) . . ?
C5_3 C6_3 H6_3 119.7 . . ?
C1_3 C6_3 H6_3 119.7 . . ?
C2_4 C1_4 C6_4 119.5(4) . . ?
C2_4 C1_4 P1 118.0(3) . . ?
C6_4 C1_4 P1 122.4(3) . . ?
C3_4 C2_4 C1_4 120.0(4) . . ?
C3_4 C2_4 H2_4 120.0 . . ?
C1_4 C2_4 H2_4 120.0 . . ?
C4_4 C3_4 C2_4 120.2(4) . . ?
C4_4 C3_4 H3_4 119.9 . . ?
C2_4 C3_4 H3_4 119.9 . . ?
C3_4 C4_4 C5_4 120.1(4) . . ?
C3_4 C4_4 H4_4 120.0 . . ?
C5_4 C4_4 H4_4 120.0 . . ?
C4_4 C5_4 C6_4 120.4(4) . . ?
C4_4 C5_4 H5_4 119.8 . . ?
C6_4 C5_4 H5_4 119.8 . . ?
C5_4 C6_4 C1_4 119.7(4) . . ?
C5_4 C6_4 H6_4 120.1 . . ?
C1_4 C6_4 H6_4 120.1 . . ?
C4_5 C1_5 C2_5 107.9(4) . . ?
C4_5 C1_5 C3_5 108.9(4) . . ?
C2_5 C1_5 C3_5 104.9(4) . . ?
C4_5 C1_5 B1 114.7(4) . . ?
C2_5 C1_5 B1 109.5(4) . . ?
C3_5 C1_5 B1 110.5(4) . . ?
C1_5 C2_5 H2A_5 109.5 . . ?
C1_5 C2_5 H2B_5 109.5 . . ?
H2A_5 C2_5 H2B_5 109.5 . . ?
C1_5 C2_5 H2C_5 109.5 . . ?
H2A_5 C2_5 H2C_5 109.5 . . ?
H2B_5 C2_5 H2C_5 109.5 . . ?
C1_5 C3_5 H3A_5 109.5 . . ?
C1_5 C3_5 H3B_5 109.5 . . ?
H3A_5 C3_5 H3B_5 109.5 . . ?
C1_5 C3_5 H3C_5 109.5 . . ?
H3A_5 C3_5 H3C_5 109.5 . . ?
H3B_5 C3_5 H3C_5 109.5 . . ?
C1_5 C4_5 H4A_5 109.5 . . ?
C1_5 C4_5 H4B_5 109.5 . . ?
H4A_5 C4_5 H4B_5 109.5 . . ?
C1_5 C4_5 H4C_5 109.5 . . ?
H4A_5 C4_5 H4C_5 109.5 . . ?
H4B_5 C4_5 H4C_5 109.5 . . ?
C2_6 N1_6 B1 177.0(5) . . ?
N1_6 C2_6 S3_6 178.3(5) . . ?

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
C2 Mn1 C1 Au1 124.78(16) . . . . ?
B1 Mn1 C1 Au1 52.57(15) . . . . ?
C4_1 Mn1 C1 Au1 -144.14(15) . . . . ?
C5_1 Mn1 C1 Au1 -139.7(4) . . . . ?
C1_1 Mn1 C1 Au1 -64.5(3) . . . . ?
C2_1 Mn1 C1 Au1 -76.24(15) . . . . ?
C3_1 Mn1 C1 Au1 -112.58(14) . . . . ?
C5_1 C1_1 C2_1 C3_1 0.3(5) . . . . ?
Mn1 C1_1 C2_1 C3_1 -61.2(3) . . . . ?
C5_1 C1_1 C2_1 Mn1 61.4(3) . . . . ?
C1_1 C2_1 C3_1 C4_1 -0.1(5) . . . . ?
Mn1 C2_1 C3_1 C4_1 -61.1(3) . . . . ?
C1_1 C2_1 C3_1 Mn1 61.0(3) . . . . ?
C2_1 C3_1 C4_1 C5_1 -0.1(5) . . . . ?
Mn1 C3_1 C4_1 C5_1 -61.6(3) . . . . ?
C2_1 C3_1 C4_1 Mn1 61.4(3) . . . . ?
C3_1 C4_1 C5_1 C1_1 0.3(5) . . . . ?
Mn1 C4_1 C5_1 C1_1 -61.8(3) . . . . ?
C3_1 C4_1 C5_1 Mn1 62.1(3) . . . . ?
C2_1 C1_1 C5_1 C4_1 -0.3(5) . . . . ?
Mn1 C1_1 C5_1 C4_1 61.7(3) . . . . ?
C2_1 C1_1 C5_1 Mn1 -62.0(3) . . . . ?
C1_4 P1 C1_2 C2_2 84.5(4) . . . . ?
C1_3 P1 C1_2 C2_2 -26.0(4) . . . . ?
Au1 P1 C1_2 C2_2 -150.0(3) . . . . ?
C1_4 P1 C1_2 C6_2 -93.1(3) . . . . ?
C1_3 P1 C1_2 C6_2 156.4(3) . . . . ?
Au1 P1 C1_2 C6_2 32.4(3) . . . . ?
C6_2 C1_2 C2_2 C3_2 -1.1(6) . . . . ?
P1 C1_2 C2_2 C3_2 -178.7(3) . . . . ?
C1_2 C2_2 C3_2 C4_2 0.4(6) . . . . ?
C2_2 C3_2 C4_2 C5_2 0.2(7) . . . . ?
C3_2 C4_2 C5_2 C6_2 -0.2(7) . . . . ?
C4_2 C5_2 C6_2 C1_2 -0.5(7) . . . . ?
C2_2 C1_2 C6_2 C5_2 1.1(6) . . . . ?
P1 C1_2 C6_2 C5_2 178.9(3) . . . . ?
C1_4 P1 C1_3 C6_3 -19.8(4) . . . . ?
C1_2 P1 C1_3 C6_3 91.4(3) . . . . ?
Au1 P1 C1_3 C6_3 -144.6(3) . . . . ?
C1_4 P1 C1_3 C2_3 155.4(3) . . . . ?
C1_2 P1 C1_3 C2_3 -93.4(3) . . . . ?
Au1 P1 C1_3 C2_3 30.7(3) . . . . ?
C6_3 C1_3 C2_3 C3_3 -0.7(6) . . . . ?
P1 C1_3 C2_3 C3_3 -176.1(3) . . . . ?
C1_3 C2_3 C3_3 C4_3 0.5(6) . . . . ?
C2_3 C3_3 C4_3 C5_3 -0.6(6) . . . . ?
C3_3 C4_3 C5_3 C6_3 0.8(7) . . . . ?
C4_3 C5_3 C6_3 C1_3 -1.0(6) . . . . ?
C2_3 C1_3 C6_3 C5_3 0.9(6) . . . . ?
P1 C1_3 C6_3 C5_3 176.2(3) . . . . ?
C1_3 P1 C1_4 C2_4 -77.6(3) . . . . ?
C1_2 P1 C1_4 C2_4 169.2(3) . . . . ?
Au1 P1 C1_4 C2_4 45.3(3) . . . . ?
C1_3 P1 C1_4 C6_4 99.6(4) . . . . ?
C1_2 P1 C1_4 C6_4 -13.6(4) . . . . ?
Au1 P1 C1_4 C6_4 -137.5(3) . . . . ?
C6_4 C1_4 C2_4 C3_4 -1.5(6) . . . . ?
P1 C1_4 C2_4 C3_4 175.8(3) . . . . ?
C1_4 C2_4 C3_4 C4_4 0.5(7) . . . . ?
C2_4 C3_4 C4_4 C5_4 0.9(7) . . . . ?
C3_4 C4_4 C5_4 C6_4 -1.3(7) . . . . ?
C4_4 C5_4 C6_4 C1_4 0.2(7) . . . . ?
C2_4 C1_4 C6_4 C5_4 1.2(6) . . . . ?
P1 C1_4 C6_4 C5_4 -176.0(3) . . . . ?
N1_6 B1 C1_5 C4_5 -179.5(4) . . . . ?
Mn1 B1 C1_5 C4_5 -19.2(6) . . . . ?
Au1 B1 C1_5 C4_5 58.5(4) . . . . ?
N1_6 B1 C1_5 C2_5 59.1(5) . . . . ?
Mn1 B1 C1_5 C2_5 -140.6(4) . . . . ?
Au1 B1 C1_5 C2_5 -62.9(4) . . . . ?
N1_6 B1 C1_5 C3_5 -55.9(6) . . . . ?
Mn1 B1 C1_5 C3_5 104.4(5) . . . . ?
Au1 B1 C1_5 C3_5 -177.9(4) . . . . ?

_refine_diff_density_max         3.913
_refine_diff_density_min         -1.574
_refine_diff_density_rms         0.128

_shelxl_version_number           2014/6

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_8
_database_code_depnum_ccdc_archive 'CCDC 1033287'
_audit_update_record             
;
2014-11-07 deposited with the CCDC.
2015-03-09 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        08
_chemical_name_common            ?
_chemical_formula_moiety         'C22 H28 Au B2 Mn2 O4, C24 H12 B Cl8'

_chemical_formula_sum            'C46 H40 Au B3 Cl8 Mn2 O4'
_chemical_formula_weight         1279.65

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 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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'

_cell_length_a                   18.435(6)
_cell_length_b                   33.798(15)
_cell_length_c                   17.288(5)
_cell_angle_alpha                90
_cell_angle_beta                 113.832(18)
_cell_angle_gamma                90
_cell_volume                     9853(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9268
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      28.23

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_F_000             5024
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.279
_exptl_crystal_size_mid          0.204
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    3.951
_shelx_estimated_absorpt_T_min   0.405
_shelx_estimated_absorpt_T_max   0.521
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4200
_exptl_absorpt_correction_T_max  0.5263
_exptl_absorpt_process_details   'Sadabs 2008/1 (Bruker 2008)'
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            94268
_diffrn_reflns_av_unetI/netI     0.0444
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.362
_diffrn_reflns_theta_max         25.348
_diffrn_reflns_theta_full        25.240
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measured_fraction_theta_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_point_group_measured_fraction_full 0.975
_reflns_number_total             17575
_reflns_number_gt                14515
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
 
 The quality of the reported crystal was relatively low. The reflections were 
 diffused and at higher resolutions (0.95-0.8 ) smudging lead to lower 
 completeness (e.g. 5-10% of reflections were not integrated due to exceeding 
 of the image queue). We have attempt data collection from crystals obtained 
 from different solvents (mixtures) and temperatures but none of this 
 experiments led to high quality crystals.
;

_computing_data_collection       'APEX2 ver. 2012.4-3 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. 8.18C (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. 8.18C (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2012)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0336P)²+66.2652P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   iterative
_atom_sites_solution_hydrogens   geom


_refine_special_details          
; 
As observed in case of a few earlier cymantrene-tert butylborylne derivatives, 
because of similar volume, the BtBu and cymantrene moieties can exchange their 
positions. The second cation in the structure was affected by this kind of 
disorder (see Figure 1). This led to high residual density near the gold atom. 
From the remaining residual peaks only manganese and oxygen atoms could be 
easily localized. The gross of light atoms give rise to random, diffused pattern
around borylene moiety. For that reason the minor disordered part was fitted as 
a rigid fragment. All but gold atoms from this part were refined isotropically. 
The refinement of this disorder gave occupancy of 4% for the minor fragment. 
;

_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17575
_refine_ls_number_parameters     1232
_refine_ls_number_restraints     900
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0462
_refine_ls_wR_factor_ref         0.0999
_refine_ls_wR_factor_gt          0.0942
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1_1 Au 0.23959(2) 0.36914(2) 0.89224(2) 0.01847(7) Uani 1 1 d . . . . .
Mn1_1 Mn 0.35626(5) 0.38424(3) 0.84699(5) 0.0178(2) Uani 1 1 d . . . . .
B1_1 B 0.2859(4) 0.4223(2) 0.8570(4) 0.0206(16) Uani 1 1 d . . . . .
C1_1 C 0.3993(4) 0.35303(17) 0.9409(4) 0.0230(14) Uani 1 1 d . . . . .
O1_1 O 0.4304(3) 0.33373(13) 0.9991(3) 0.0328(11) Uani 1 1 d . . . . .
C2_1 C 0.4214(4) 0.42339(19) 0.9056(4) 0.0235(14) Uani 1 1 d . . . . .
O2_1 O 0.4648(3) 0.44765(13) 0.9417(3) 0.0298(11) Uani 1 1 d . . . . .
Mn2_1 Mn 0.12079(6) 0.33190(3) 0.90634(7) 0.0330(3) Uani 1 1 d . . . . .
C3_1 C 0.0774(4) 0.3591(2) 0.8077(5) 0.0313(16) Uani 1 1 d . . . . .
O3_1 O 0.0448(3) 0.37570(17) 0.7462(3) 0.0462(14) Uani 1 1 d . . . . .
C4_1 C 0.0609(5) 0.3614(3) 0.9443(5) 0.043(2) Uani 1 1 d . . . . .
O4_1 O 0.0209(4) 0.3798(2) 0.9680(4) 0.0653(19) Uani 1 1 d . . . . .
B2_1 B 0.1986(5) 0.3615(2) 0.9931(5) 0.0278(18) Uani 1 1 d . . . . .
C1_2 C 0.2890(4) 0.3871(2) 0.7145(4) 0.0326(17) Uani 1 1 d . . . . .
H1_2 H 0.2404 0.4011 0.6894 0.039 Uiso 1 1 calc R U . . .
C2_2 C 0.3653(4) 0.4027(2) 0.7341(4) 0.0308(16) Uani 1 1 d . . . . .
H2_2 H 0.3771 0.4292 0.7244 0.037 Uiso 1 1 calc R U . . .
C3_2 C 0.4210(4) 0.3722(2) 0.7709(4) 0.0357(18) Uani 1 1 d . . . . .
H3_2 H 0.4770 0.3744 0.7907 0.043 Uiso 1 1 calc R U . . .
C4_2 C 0.3783(5) 0.3378(2) 0.7728(4) 0.0353(17) Uani 1 1 d . . . . .
H4_2 H 0.4006 0.3126 0.7936 0.042 Uiso 1 1 calc R U . . .
C5_2 C 0.2976(4) 0.3471(2) 0.7388(4) 0.0326(17) Uani 1 1 d . . . . .
H5_2 H 0.2557 0.3294 0.7330 0.039 Uiso 1 1 calc R U . . .
C1_3 C 0.2483(4) 0.46391(18) 0.8503(4) 0.0249(14) Uani 1 1 d . . . . .
C2_3 C 0.2923(4) 0.48459(19) 0.9370(4) 0.0326(17) Uani 1 1 d . . . . .
H2A_3 H 0.2847 0.4693 0.9813 0.049 Uiso 1 1 calc R U . . .
H2B_3 H 0.3490 0.4862 0.9495 0.049 Uiso 1 1 calc R U . . .
H2C_3 H 0.2709 0.5113 0.9348 0.049 Uiso 1 1 calc R U . . .
C3_3 C 0.2605(4) 0.48810(19) 0.7809(4) 0.0317(16) Uani 1 1 d . . . . .
H3A_3 H 0.3172 0.4896 0.7934 0.048 Uiso 1 1 calc R U . . .
H3B_3 H 0.2326 0.4752 0.7260 0.048 Uiso 1 1 calc R U . . .
H3C_3 H 0.2394 0.5149 0.7791 0.048 Uiso 1 1 calc R U . . .
C4_3 C 0.1590(4) 0.4616(2) 0.8303(5) 0.0358(18) Uani 1 1 d . . . . .
H4A_3 H 0.1510 0.4463 0.8743 0.054 Uiso 1 1 calc R U . . .
H4B_3 H 0.1380 0.4884 0.8284 0.054 Uiso 1 1 calc R U . . .
H4C_3 H 0.1311 0.4488 0.7753 0.054 Uiso 1 1 calc R U . . .
C1_4 C 0.1842(5) 0.2818(5) 0.9756(6) 0.0499(14) Uani 0.572(10) 1 d G U P A 1
H1_4 H 0.2359 0.2827 1.0196 0.060 Uiso 0.572(10) 1 calc R U P A 1
C2_4 C 0.1117(7) 0.2852(4) 0.9857(6) 0.0501(15) Uani 0.572(10) 1 d G U P A 1
H2_4 H 0.1064 0.2888 1.0377 0.060 Uiso 0.572(10) 1 calc R U P A 1
C3_4 C 0.0486(4) 0.2822(4) 0.9045(8) 0.0499(15) Uani 0.572(10) 1 d G U P A 1
H3_4 H -0.0064 0.2835 0.8926 0.060 Uiso 0.572(10) 1 calc R U P A 1
C4_4 C 0.0820(6) 0.2770(4) 0.8442(5) 0.0491(14) Uani 0.572(10) 1 d G U P A 1
H4_4 H 0.0533 0.2742 0.7848 0.059 Uiso 0.572(10) 1 calc R U P A 1
C5_4 C 0.1658(6) 0.2767(4) 0.8881(7) 0.0495(14) Uani 0.572(10) 1 d G U P A 1
H5_4 H 0.2030 0.2737 0.8634 0.059 Uiso 0.572(10) 1 calc R U P A 1
C1_104 C 0.0509(6) 0.2786(5) 0.8546(9) 0.0502(15) Uani 0.428(10) 1 d G U P A 2
H1_104 H -0.0046 0.2784 0.8210 0.060 Uiso 0.428(10) 1 calc R U P A 2
C2_104 C 0.1115(9) 0.2795(5) 0.8237(7) 0.0501(15) Uani 0.428(10) 1 d G U P A 2
H2_104 H 0.1038 0.2800 0.7660 0.060 Uiso 0.428(10) 1 calc R U P A 2
C3_104 C 0.1858(7) 0.2795(6) 0.8944(10) 0.0499(14) Uani 0.428(10) 1 d G U P A 2
H3_104 H 0.2365 0.2800 0.8922 0.060 Uiso 0.428(10) 1 calc R U P A 2
C4_104 C 0.1711(8) 0.2787(6) 0.9689(7) 0.0499(14) Uani 0.428(10) 1 d G U P A 2
H4_104 H 0.2102 0.2785 1.0253 0.060 Uiso 0.428(10) 1 calc R U P A 2
C5_104 C 0.0877(8) 0.2781(5) 0.9443(9) 0.0498(14) Uani 0.428(10) 1 d G U P A 2
H5_104 H 0.0612 0.2775 0.9813 0.060 Uiso 0.428(10) 1 calc R U P A 2
C1_5 C 0.2414(4) 0.3788(2) 1.0825(4) 0.0319(16) Uani 1 1 d . . . . .
C2_5 C 0.2066(5) 0.4199(2) 1.0862(4) 0.0369(18) Uani 1 1 d . . . . .
H2A_5 H 0.1493 0.4175 1.0697 0.055 Uiso 1 1 calc R U . . .
H2B_5 H 0.2316 0.4303 1.1439 0.055 Uiso 1 1 calc R U . . .
H2C_5 H 0.2167 0.4379 1.0473 0.055 Uiso 1 1 calc R U . . .
C3_5 C 0.2259(6) 0.3511(2) 1.1454(5) 0.055(2) Uani 1 1 d . . . . .
H3A_5 H 0.1687 0.3487 1.1293 0.082 Uiso 1 1 calc R U . . .
H3B_5 H 0.2482 0.3249 1.1442 0.082 Uiso 1 1 calc R U . . .
H3C_5 H 0.2510 0.3621 1.2026 0.082 Uiso 1 1 calc R U . . .
C4_5 C 0.3310(5) 0.3823(3) 1.1082(5) 0.049(2) Uani 1 1 d . . . . .
H4A_5 H 0.3560 0.3934 1.1654 0.073 Uiso 1 1 calc R U . . .
H4B_5 H 0.3532 0.3560 1.1073 0.073 Uiso 1 1 calc R U . . .
H4C_5 H 0.3412 0.3997 1.0684 0.073 Uiso 1 1 calc R U . . .
Mn1_6 Mn 0.75632(6) 0.40931(3) 0.46459(6) 0.0234(2) Uani 1 1 d . . . . .
C1_6 C 0.6484(4) 0.41065(18) 0.4168(4) 0.0248(15) Uani 1 1 d . . . . .
O1_6 O 0.5807(3) 0.41200(14) 0.3851(3) 0.0357(12) Uani 1 1 d . . . . .
C2_6 C 0.7596(4) 0.4619(2) 0.4602(4) 0.0339(17) Uani 1 1 d . . . . .
O2_6 O 0.7653(4) 0.49559(16) 0.4555(4) 0.0515(15) Uani 1 1 d . . . . .
C1_7 C 0.8646(7) 0.3765(4) 0.4953(7) 0.0341(14) Uani 0.707(9) 1 d . U P B 1
H1_7 H 0.9057 0.3751 0.5505 0.041 Uiso 0.707(9) 1 calc R U P B 1
C2_7 C 0.8009(7) 0.3492(3) 0.4603(7) 0.0334(14) Uani 0.707(9) 1 d . U P B 1
H2_7 H 0.7919 0.3266 0.4881 0.040 Uiso 0.707(9) 1 calc R U P B 1
C3_7 C 0.7535(8) 0.3614(4) 0.3774(7) 0.0349(14) Uani 0.707(9) 1 d . U P B 1
H3_7 H 0.7075 0.3481 0.3394 0.042 Uiso 0.707(9) 1 calc R U P B 1
C4_7 C 0.7845(7) 0.3958(4) 0.3601(8) 0.0354(14) Uani 0.707(9) 1 d . U P B 1
H4_7 H 0.7631 0.4105 0.3089 0.043 Uiso 0.707(9) 1 calc R U P B 1
C5_7 C 0.8574(7) 0.4057(3) 0.4359(8) 0.0353(14) Uani 0.707(9) 1 d . U P B 1
H5_7 H 0.8919 0.4275 0.4424 0.042 Uiso 0.707(9) 1 calc R U P B 1
C1_107 C 0.7595(17) 0.3875(9) 0.3490(19) 0.0353(15) Uani 0.293(9) 1 d . U P B 2
H1_107 H 0.7187 0.3897 0.2937 0.042 Uiso 0.293(9) 1 calc R U P B 2
C2_107 C 0.8211(16) 0.4169(8) 0.3885(16) 0.0349(15) Uani 0.293(9) 1 d . U P B 2
H2_107 H 0.8280 0.4415 0.3657 0.042 Uiso 0.293(9) 1 calc R U P B 2
C3_107 C 0.8703(17) 0.4000(9) 0.4713(18) 0.0351(15) Uani 0.293(9) 1 d . U P B 2
H3_107 H 0.9165 0.4117 0.5128 0.042 Uiso 0.293(9) 1 calc R U P B 2
C4_107 C 0.8386(18) 0.3650(9) 0.4784(18) 0.0348(14) Uani 0.293(9) 1 d . U P B 2
H4_107 H 0.8584 0.3478 0.5258 0.042 Uiso 0.293(9) 1 calc R U P B 2
C5_107 C 0.7679(19) 0.3581(10) 0.3997(18) 0.0348(14) Uani 0.293(9) 1 d . U P B
2
H5_107 H 0.7340 0.3357 0.3881 0.042 Uiso 0.293(9) 1 calc R U P B 2
B1_8 B 0.7927(4) 0.4254(2) 0.5782(5) 0.0221(16) Uani 1 1 d . . . . .
C1_8 C 0.8403(4) 0.44940(18) 0.6598(4) 0.0246(14) Uani 1 1 d . . . . .
C2_8 C 0.9161(4) 0.4662(2) 0.6551(5) 0.0393(19) Uani 1 1 d . . . . .
H2A_8 H 0.9489 0.4443 0.6501 0.059 Uiso 1 1 calc R U . . .
H2B_8 H 0.9016 0.4835 0.6056 0.059 Uiso 1 1 calc R U . . .
H2C_8 H 0.9459 0.4813 0.7064 0.059 Uiso 1 1 calc R U . . .
C3_8 C 0.7879(4) 0.4832(2) 0.6676(4) 0.0352(17) Uani 1 1 d . . . . .
H3A_8 H 0.7399 0.4721 0.6705 0.053 Uiso 1 1 calc R U . . .
H3B_8 H 0.8172 0.4984 0.7190 0.053 Uiso 1 1 calc R U . . .
H3C_8 H 0.7729 0.5005 0.6182 0.053 Uiso 1 1 calc R U . . .
C4_8 C 0.8646(4) 0.4231(2) 0.7392(4) 0.0361(17) Uani 1 1 d . . . . .
H4A_8 H 0.8982 0.4014 0.7352 0.054 Uiso 1 1 calc R U . . .
H4B_8 H 0.8941 0.4390 0.7896 0.054 Uiso 1 1 calc R U . . .
H4C_8 H 0.8170 0.4122 0.7433 0.054 Uiso 1 1 calc R U . . .
Au1_106 Au 0.70883(4) 0.3788(1) 0.5739(1) 0.0175(1) Uani 0.894(2) 1 d . U P C 1
Mn2_106 Mn 0.60103(7) 0.35328(3) 0.62150(7) 0.028(3) Uani 0.894(2) 1 d . U P C
1
C3_106 C 0.5974(5) 0.4086(2) 0.6224(5) 0.0354(13) Uani 0.894(2) 1 d . U P C 1
O3_106 O 0.5937(4) 0.44187(18) 0.6209(4) 0.0491(15) Uani 0.894(2) 1 d . U P C 1
C4_106 C 0.6284(5) 0.3548(2) 0.7340(5) 0.0340(12) Uani 0.894(2) 1 d . U P C 1
O4_106 O 0.6475(4) 0.35197(18) 0.8062(4) 0.0548(15) Uani 0.894(2) 1 d . U P C 1
C1_109 C 0.5654(3) 0.30057(15) 0.5564(4) 0.0433(12) Uani 0.894(2) 1 d G U P C 1
H1_109 H 0.6010 0.2800 0.5576 0.052 Uiso 0.894(2) 1 calc R U P C 1
C2_109 C 0.5294(4) 0.30564(17) 0.6144(3) 0.0486(14) Uani 0.894(2) 1 d G U P C 1
H2_109 H 0.5366 0.2890 0.6613 0.058 Uiso 0.894(2) 1 calc R U P C 1
C3_109 C 0.4807(3) 0.33988(18) 0.5901(4) 0.0448(12) Uani 0.894(2) 1 d G U P C 1
H3_109 H 0.4496 0.3502 0.6178 0.054 Uiso 0.894(2) 1 calc R U P C 1
C4_109 C 0.4867(3) 0.35597(15) 0.5170(4) 0.0420(13) Uani 0.894(2) 1 d G U P C 1
H4_109 H 0.4602 0.3790 0.4873 0.050 Uiso 0.894(2) 1 calc R U P C 1
C5_109 C 0.5390(3) 0.33168(17) 0.4962(3) 0.0405(12) Uani 0.894(2) 1 d G U P C 1
H5_109 H 0.5538 0.3356 0.4501 0.049 Uiso 0.894(2) 1 calc R U P C 1
B1_110 B 0.7060(4) 0.3322(2) 0.6603(4) 0.0320(11) Uani 0.894(2) 1 d D U P C 1
C1_110 C 0.7753(4) 0.3041(2) 0.7113(5) 0.0342(11) Uani 0.894(2) 1 d D U P C 1
C2_110 C 0.7374(5) 0.2636(2) 0.7215(5) 0.0451(16) Uani 0.894(2) 1 d D U P C 1
H2A_110 H 0.7018 0.2683 0.7500 0.068 Uiso 0.894(2) 1 calc R U P C 1
H2B_110 H 0.7073 0.2521 0.6656 0.068 Uiso 0.894(2) 1 calc R U P C 1
H2C_110 H 0.7795 0.2453 0.7553 0.068 Uiso 0.894(2) 1 calc R U P C 1
C3_110 C 0.8298(4) 0.2979(3) 0.6679(5) 0.0450(17) Uani 0.894(2) 1 d D U P C 1
H3A_110 H 0.8001 0.2866 0.6117 0.067 Uiso 0.894(2) 1 calc R U P C 1
H3B_110 H 0.8529 0.3232 0.6623 0.067 Uiso 0.894(2) 1 calc R U P C 1
H3C_110 H 0.8723 0.2796 0.7013 0.067 Uiso 0.894(2) 1 calc R U P C 1
C4_110 C 0.8220(5) 0.3218(2) 0.7996(4) 0.0407(18) Uani 0.894(2) 1 d D U P C 1
H4A_110 H 0.7863 0.3260 0.8281 0.061 Uiso 0.894(2) 1 calc R U P C 1
H4B_110 H 0.8645 0.3036 0.8329 0.061 Uiso 0.894(2) 1 calc R U P C 1
H4C_110 H 0.8452 0.3472 0.7939 0.061 Uiso 0.894(2) 1 calc R U P C 1
Au1_206 Au 0.7283(4) 0.36954(18) 0.5787(5) 0.023(1) Uani 0.106(2) 1 d G U P C 2
Mn2_206 Mn 0.7128(5) 0.3155(2) 0.6796(5) 0.0371(7) Uiso 0.106(2) 1 d G U P C 2
C3_206 C 0.7783(7) 0.3530(3) 0.7495(4) 0.0371(7) Uiso 0.106(2) 1 d G U P C 2
O3_206 O 0.8191(10) 0.3750(5) 0.7971(5) 0.0371(7) Uiso 0.106(2) 1 d G U P C 2
C4_206 C 0.6412(8) 0.3274(4) 0.7223(8) 0.0371(7) Uiso 0.106(2) 1 d G U P C 2
O4_206 O 0.5974(10) 0.3337(5) 0.7521(11) 0.0371(7) Uiso 0.106(2) 1 d G U P C 2
C1_209 C 0.7016(10) 0.26570(18) 0.6014(9) 0.0371(7) Uiso 0.106(2) 1 d G U P C 2
H1_209 H 0.6683 0.2654 0.5427 0.045 Uiso 0.106(2) 1 calc R U P C 2
C2_209 C 0.6791(10) 0.2550(3) 0.6680(9) 0.0371(7) Uiso 0.106(2) 1 d G U P C 2
H2_209 H 0.6283 0.2460 0.6619 0.045 Uiso 0.106(2) 1 calc R U P C 2
C3_209 C 0.7454(10) 0.2602(3) 0.7444(9) 0.0371(7) Uiso 0.106(2) 1 d G U P C 2
H3_209 H 0.7472 0.2557 0.7994 0.045 Uiso 0.106(2) 1 calc R U P C 2
C4_209 C 0.8093(8) 0.2734(4) 0.7256(10) 0.0371(7) Uiso 0.106(2) 1 d G U P C 2
H4_209 H 0.8615 0.2789 0.7656 0.045 Uiso 0.106(2) 1 calc R U P C 2
C5_209 C 0.7820(9) 0.2768(2) 0.6376(10) 0.0371(7) Uiso 0.106(2) 1 d G U P C 2
H5_209 H 0.8125 0.2852 0.6076 0.045 Uiso 0.106(2) 1 calc R U P C 2
B1_210 B 0.6287(4) 0.3379(3) 0.5870(6) 0.0371(7) Uiso 0.106(2) 1 d G U P C 2
C1_210 C 0.5415(4) 0.3433(5) 0.5225(10) 0.0371(7) Uiso 0.106(2) 1 d G U P C 2
C2_210 C 0.5037(5) 0.3753(6) 0.5589(14) 0.0371(7) Uiso 0.106(2) 1 d G U P C 2
H2A_210 H 0.5325 0.4003 0.5648 0.056 Uiso 0.106(2) 1 calc R U P C 2
H2B_210 H 0.4481 0.3791 0.5204 0.056 Uiso 0.106(2) 1 calc R U P C 2
H2C_210 H 0.5069 0.3668 0.6143 0.056 Uiso 0.106(2) 1 calc R U P C 2
C3_210 C 0.4957(7) 0.3040(7) 0.5134(12) 0.0371(7) Uiso 0.106(2) 1 d G U P C 2
H3A_210 H 0.5193 0.2836 0.4905 0.056 Uiso 0.106(2) 1 calc R U P C 2
H3B_210 H 0.4989 0.2957 0.5689 0.056 Uiso 0.106(2) 1 calc R U P C 2
H3C_210 H 0.4401 0.3079 0.4750 0.056 Uiso 0.106(2) 1 calc R U P C 2
C4_210 C 0.5359(6) 0.3565(6) 0.4344(8) 0.0371(7) Uiso 0.106(2) 1 d G U P C 2
H4A_210 H 0.5648 0.3814 0.4399 0.056 Uiso 0.106(2) 1 calc R U P C 2
H4B_210 H 0.5592 0.3360 0.4112 0.056 Uiso 0.106(2) 1 calc R U P C 2
H4C_210 H 0.4801 0.3603 0.3963 0.056 Uiso 0.106(2) 1 calc R U P C 2
B1 B 0.2180(4) 0.37090(19) 0.4208(4) 0.0170(14) Uani 1 1 d . . . . .
C1_11 C 0.1688(3) 0.37557(16) 0.4808(3) 0.0157(12) Uani 1 1 d . . . . .
C2_11 C 0.1405(4) 0.34322(17) 0.5104(4) 0.0200(14) Uani 1 1 d . . . . .
H2_11 H 0.1530 0.3173 0.4985 0.024 Uiso 1 1 calc R U . . .
C3_11 C 0.0952(4) 0.34762(19) 0.5563(4) 0.0240(14) Uani 1 1 d . . . . .
C4_11 C 0.0736(4) 0.38475(19) 0.5738(4) 0.0236(14) Uani 1 1 d . . . . .
H4_11 H 0.0425 0.3878 0.6058 0.028 Uiso 1 1 calc R U . . .
C5_11 C 0.0988(3) 0.41673(18) 0.5429(4) 0.0208(14) Uani 1 1 d . . . . .
C6_11 C 0.1457(3) 0.41299(17) 0.4981(3) 0.0156(13) Uani 1 1 d . . . . .
H6_11 H 0.1627 0.4361 0.4787 0.019 Uiso 1 1 calc R U . . .
Cl7_11 Cl 0.06279(12) 0.30585(5) 0.59299(12) 0.0413(5) Uani 1 1 d . . . . .
Cl8_11 Cl 0.07055(10) 0.46389(5) 0.56215(10) 0.0313(4) Uani 1 1 d . . . . .
C1_12 C 0.2708(3) 0.33019(17) 0.4391(4) 0.0185(13) Uani 1 1 d . . . . .
C2_12 C 0.2898(3) 0.31500(18) 0.3750(4) 0.0205(13) Uani 1 1 d . . . . .
H2_12 H 0.2688 0.3273 0.3210 0.025 Uiso 1 1 calc R U . . .
C3_12 C 0.3384(4) 0.28242(19) 0.3877(4) 0.0259(15) Uani 1 1 d . . . . .
C4_12 C 0.3689(4) 0.2624(2) 0.4634(5) 0.0340(17) Uani 1 1 d . . . . .
H4_12 H 0.4020 0.2398 0.4717 0.041 Uiso 1 1 calc R U . . .
C5_12 C 0.3487(4) 0.2770(2) 0.5268(4) 0.0338(17) Uani 1 1 d . . . . .
C6_12 C 0.3022(4) 0.31021(19) 0.5165(4) 0.0256(15) Uani 1 1 d . . . . .
H6_12 H 0.2913 0.3196 0.5626 0.031 Uiso 1 1 calc R U . . .
Cl7_12 Cl 0.35577(12) 0.26463(6) 0.30189(11) 0.0453(5) Uani 1 1 d . . . . .
Cl8_12 Cl 0.38240(13) 0.25121(6) 0.62226(12) 0.0513(6) Uani 1 1 d . . . . .
C1_13 C 0.1485(3) 0.37083(16) 0.3242(3) 0.0135(12) Uani 1 1 d . U . . .
C2_13 C 0.1113(3) 0.33547(17) 0.2845(4) 0.0179(13) Uani 1 1 d . . . . .
H2_13 H 0.1278 0.3109 0.3130 0.021 Uiso 1 1 calc R U . . .
C3_13 C 0.0509(3) 0.33628(17) 0.2043(4) 0.0174(13) Uani 1 1 d . . . . .
C4_13 C 0.0232(3) 0.37087(18) 0.1602(4) 0.0200(13) Uani 1 1 d . . . . .
H4_13 H -0.0183 0.3709 0.1051 0.024 Uiso 1 1 calc R U . . .
C5_13 C 0.0586(4) 0.40556(17) 0.2001(3) 0.0173(13) Uani 1 1 d . . . . .
C6_13 C 0.1194(3) 0.40589(17) 0.2800(4) 0.0170(13) Uani 1 1 d . . . . .
H6_13 H 0.1418 0.4304 0.3051 0.020 Uiso 1 1 calc R U . . .
Cl7_13 Cl 0.00887(10) 0.29151(5) 0.15527(10) 0.0294(4) Uani 1 1 d . . . . .
Cl8_13 Cl 0.02520(9) 0.45025(5) 0.14651(9) 0.0260(4) Uani 1 1 d . . . . .
C1_14 C 0.2823(3) 0.40662(17) 0.4334(4) 0.0181(13) Uani 1 1 d . . . . .
C2_14 C 0.3052(4) 0.41651(18) 0.3677(4) 0.0233(14) Uani 1 1 d . . . . .
H2_14 H 0.2805 0.4036 0.3146 0.028 Uiso 1 1 calc R U . . .
C3_14 C 0.3628(4) 0.44448(19) 0.3785(4) 0.0264(15) Uani 1 1 d . . . . .
C4_14 C 0.3994(4) 0.4642(2) 0.4530(4) 0.0337(18) Uani 1 1 d . . . . .
H4_14 H 0.4385 0.4838 0.4598 0.040 Uiso 1 1 calc R U . . .
C5_14 C 0.3776(4) 0.4548(2) 0.5185(4) 0.0320(17) Uani 1 1 d . . . . .
C6_14 C 0.3204(4) 0.42623(18) 0.5098(4) 0.0258(15) Uani 1 1 d . . . . .
H6_14 H 0.3073 0.4201 0.5563 0.031 Uiso 1 1 calc R U . . .
Cl7_14 Cl 0.38864(11) 0.45615(6) 0.29396(12) 0.0398(4) Uani 1 1 d . . . . .
Cl8_14 Cl 0.42262(11) 0.48043(5) 0.61355(11) 0.0449(5) Uani 1 1 d . . . . .
B2 B 0.7349(4) 0.37198(18) 0.0798(4) 0.0156(14) Uani 1 1 d . . . . .
C1_15 C 0.7306(3) 0.40570(16) 0.0099(3) 0.0160(13) Uani 1 1 d . . . . .
C2_15 C 0.6569(4) 0.41640(16) -0.0535(3) 0.0156(12) Uani 1 1 d . . . . .
H2_15 H 0.6095 0.4055 -0.0532 0.019 Uiso 1 1 calc R U . . .
C3_15 C 0.6529(4) 0.44274(17) -0.1163(3) 0.0184(13) Uani 1 1 d . . . . .
C4_15 C 0.7184(4) 0.46030(17) -0.1205(3) 0.0186(13) Uani 1 1 d . . . . .
H4_15 H 0.7140 0.4785 -0.1640 0.022 Uiso 1 1 calc R U . . .
C5_15 C 0.7911(4) 0.45000(18) -0.0583(4) 0.0210(14) Uani 1 1 d . . . . .
C6_15 C 0.7981(4) 0.42283(17) 0.0053(4) 0.0185(13) Uani 1 1 d . . . . .
H6_15 H 0.8492 0.4159 0.0460 0.022 Uiso 1 1 calc R U . . .
Cl7_15 Cl 0.55982(9) 0.45418(5) -0.19588(9) 0.0292(4) Uani 1 1 d . . . . .
Cl8_15 Cl 0.87545(10) 0.47267(5) -0.05924(10) 0.0333(4) Uani 1 1 d . . . . .
C1_16 C 0.7242(4) 0.33001(16) 0.0288(3) 0.0176(13) Uani 1 1 d . . . . .
C2_16 C 0.6493(4) 0.31397(17) -0.0181(4) 0.0228(14) Uani 1 1 d . . . . .
H2_16 H 0.6039 0.3265 -0.0165 0.027 Uiso 1 1 calc R U . . .
C3_16 C 0.6396(4) 0.28026(18) -0.0667(4) 0.0233(14) Uani 1 1 d . . . . .
C4_16 C 0.7028(4) 0.26027(18) -0.0712(4) 0.0247(15) Uani 1 1 d . . . . .
H4_16 H 0.6956 0.2370 -0.1042 0.030 Uiso 1 1 calc R U . . .
C5_16 C 0.7774(4) 0.27586(18) -0.0253(4) 0.0250(15) Uani 1 1 d . . . . .
C6_16 C 0.7887(4) 0.30978(17) 0.0228(4) 0.0212(14) Uani 1 1 d . . . . .
H6_16 H 0.8409 0.3197 0.0524 0.025 Uiso 1 1 calc R U . . .
Cl7_16 Cl 0.54357(10) 0.26231(5) -0.12482(11) 0.0356(4) Uani 1 1 d . . . . .
Cl8_16 Cl 0.85895(10) 0.25083(5) -0.02845(10) 0.0321(4) Uani 1 1 d . . . . .
C1_17 C 0.8169(3) 0.37363(16) 0.1661(3) 0.0144(12) Uani 1 1 d . . . . .
C2_17 C 0.8538(3) 0.40909(16) 0.2015(3) 0.0136(12) Uani 1 1 d . . . . .
H2_17 H 0.8340 0.4331 0.1720 0.016 Uiso 1 1 calc R U . . .
C3_17 C 0.9184(3) 0.41029(16) 0.2784(3) 0.0145(12) Uani 1 1 d . . . . .
C4_17 C 0.9501(3) 0.37654(16) 0.3247(3) 0.0162(12) Uani 1 1 d . . . . .
H4_17 H 0.9949 0.3774 0.3773 0.019 Uiso 1 1 calc R U . . .
C5_17 C 0.9133(3) 0.34163(16) 0.2903(4) 0.0167(13) Uani 1 1 d . . . . .
C6_17 C 0.8491(3) 0.33944(16) 0.2136(3) 0.0164(13) Uani 1 1 d . . . . .
H6_17 H 0.8262 0.3144 0.1926 0.020 Uiso 1 1 calc R U . . .
Cl7_17 Cl 0.95979(9) 0.45582(4) 0.32156(9) 0.0205(3) Uani 1 1 d . . . . .
Cl8_17 Cl 0.95013(9) 0.29803(4) 0.34805(10) 0.0282(4) Uani 1 1 d . . . . .
C1_18 C 0.6642(3) 0.37720(16) 0.1146(3) 0.0164(13) Uani 1 1 d . . . . .
C2_18 C 0.6271(3) 0.41322(17) 0.1164(3) 0.0184(13) Uani 1 1 d . . . . .
H2_18 H 0.6394 0.4360 0.0918 0.022 Uiso 1 1 calc R U . . .
C3_18 C 0.5733(4) 0.41655(17) 0.1527(4) 0.0199(14) Uani 1 1 d . . . . .
C4_18 C 0.5513(4) 0.38484(18) 0.1882(4) 0.0219(14) Uani 1 1 d . . . . .
H4_18 H 0.5132 0.3873 0.2119 0.026 Uiso 1 1 calc R U . . .
C5_18 C 0.5878(4) 0.34905(18) 0.1873(4) 0.0225(14) Uani 1 1 d . . . . .
C6_18 C 0.6422(3) 0.34511(17) 0.1524(4) 0.0194(14) Uani 1 1 d . . . . .
H6_18 H 0.6658 0.3200 0.1538 0.023 Uiso 1 1 calc R U . . .
Cl7_18 Cl 0.52911(11) 0.46220(5) 0.15368(11) 0.0339(4) Uani 1 1 d . . . . .
Cl8_18 Cl 0.56457(11) 0.30813(5) 0.23596(11) 0.0362(4) Uani 1 1 d . . . . .



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
Au1_1 B2_1 2.177(8) . ?
Au1_1 B1_1 2.181(7) . ?
Au1_1 Mn1_1 2.6190(12) . ?
Au1_1 Mn2_1 2.6213(13) . ?
Mn1_1 C2_1 1.799(7) . ?
Mn1_1 C1_1 1.826(6) . ?
Mn1_1 B1_1 1.884(8) . ?
C1_1 O1_1 1.141(7) . ?
C2_1 O2_1 1.139(7) . ?
Mn2_1 C4_1 1.796(9) . ?
Mn2_1 C3_1 1.814(8) . ?
Mn2_1 B2_1 1.889(8) . ?
C3_1 O3_1 1.136(8) . ?
C4_1 O4_1 1.160(10) . ?
C1_2 C5_2 1.404(10) . ?
C1_2 C2_2 1.409(10) . ?
C1_2 H1_2 0.9500 . ?
C2_2 C3_2 1.414(10) . ?
C2_2 H2_2 0.9500 . ?
C3_2 C4_2 1.412(10) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.396(10) . ?
C4_2 H4_2 0.9500 . ?
C5_2 H5_2 0.9500 . ?
C1_3 C3_3 1.542(9) . ?
C1_3 C4_3 1.542(9) . ?
C1_3 C2_3 1.552(9) . ?
C2_3 H2A_3 0.9800 . ?
C2_3 H2B_3 0.9800 . ?
C2_3 H2C_3 0.9800 . ?
C3_3 H3A_3 0.9800 . ?
C3_3 H3B_3 0.9800 . ?
C3_3 H3C_3 0.9800 . ?
C4_3 H4A_3 0.9800 . ?
C4_3 H4B_3 0.9800 . ?
C4_3 H4C_3 0.9800 . ?
C1_4 C5_4 1.4200 . ?
C1_4 C2_4 1.4200 . ?
C1_4 H1_4 0.9500 . ?
C2_4 C3_4 1.4200 . ?
C2_4 H2_4 0.9500 . ?
C3_4 C4_4 1.4200 . ?
C3_4 H3_4 0.9500 . ?
C4_4 C5_4 1.4200 . ?
C4_4 H4_4 0.9500 . ?
C5_4 H5_4 0.9500 . ?
C1_104 C2_104 1.4200 . ?
C1_104 C5_104 1.4200 . ?
C1_104 H1_104 0.9500 . ?
C2_104 C3_104 1.4200 . ?
C2_104 H2_104 0.9500 . ?
C3_104 C4_104 1.4200 . ?
C3_104 H3_104 0.9500 . ?
C4_104 C5_104 1.4200 . ?
C4_104 H4_104 0.9500 . ?
C5_104 H5_104 0.9500 . ?
C1_5 C4_5 1.533(10) . ?
C1_5 C2_5 1.542(10) . ?
C1_5 C3_5 1.545(10) . ?
C2_5 H2A_5 0.9800 . ?
C2_5 H2B_5 0.9800 . ?
C2_5 H2C_5 0.9800 . ?
C3_5 H3A_5 0.9800 . ?
C3_5 H3B_5 0.9800 . ?
C3_5 H3C_5 0.9800 . ?
C4_5 H4A_5 0.9800 . ?
C4_5 H4B_5 0.9800 . ?
C4_5 H4C_5 0.9800 . ?
Mn1_6 C2_6 1.781(8) . ?
Mn1_6 C1_6 1.820(7) . ?
C1_6 O1_6 1.143(8) . ?
C2_6 O2_6 1.149(8) . ?
C1_7 C5_7 1.391(17) . ?
C1_7 C2_7 1.424(15) . ?
C1_7 H1_7 0.9500 . ?
C2_7 C3_7 1.406(15) . ?
C2_7 H2_7 0.9500 . ?
C3_7 C4_7 1.381(19) . ?
C3_7 H3_7 0.9500 . ?
C4_7 C5_7 1.487(17) . ?
C4_7 H4_7 0.9500 . ?
C5_7 H5_7 0.9500 . ?
C1_107 C5_107 1.29(5) . ?
C1_107 C2_107 1.46(4) . ?
C1_107 H1_107 0.9500 . ?
C2_107 C3_107 1.47(4) . ?
C2_107 H2_107 0.9500 . ?
C3_107 C4_107 1.35(4) . ?
C3_107 H3_107 0.9500 . ?
C4_107 C5_107 1.47(4) . ?
C4_107 H4_107 0.9500 . ?
C5_107 H5_107 0.9500 . ?
B1_8 C1_8 1.555(9) . ?
C1_8 C3_8 1.536(9) . ?
C1_8 C2_8 1.540(9) . ?
C1_8 C4_8 1.541(9) . ?
C2_8 H2A_8 0.9800 . ?
C2_8 H2B_8 0.9800 . ?
C2_8 H2C_8 0.9800 . ?
C3_8 H3A_8 0.9800 . ?
C3_8 H3B_8 0.9800 . ?
C3_8 H3C_8 0.9800 . ?
C4_8 H4A_8 0.9800 . ?
C4_8 H4B_8 0.9800 . ?
C4_8 H4C_8 0.9800 . ?
Au1_106 Mn2_106 2.5874(15) . ?
Au1_106 C3_106 2.706(8) . ?
Mn2_106 C4_106 1.802(8) . ?
Mn2_106 C3_106 1.870(8) . ?
C3_106 O3_106 1.127(9) . ?
C4_106 O4_106 1.156(9) . ?
C1_109 C2_109 1.4200 . ?
C1_109 C5_109 1.4200 . ?
C1_109 H1_109 0.9500 . ?
C2_109 C3_109 1.4200 . ?
C2_109 H2_109 0.9500 . ?
C3_109 C4_109 1.4200 . ?
C3_109 H3_109 0.9500 . ?
C4_109 C5_109 1.4200 . ?
C4_109 H4_109 0.9500 . ?
C5_109 H5_109 0.9500 . ?
B1_110 C1_110 1.549(2) . ?
C1_110 C3_110 1.492(11) . ?
C1_110 C4_110 1.539(10) . ?
C1_110 C2_110 1.579(11) . ?
C2_110 H2A_110 0.9800 . ?
C2_110 H2B_110 0.9800 . ?
C2_110 H2C_110 0.9800 . ?
C3_110 H3A_110 0.9800 . ?
C3_110 H3B_110 0.9800 . ?
C3_110 H3C_110 0.9800 . ?
C4_110 H4A_110 0.9800 . ?
C4_110 H4B_110 0.9800 . ?
C4_110 H4C_110 0.9800 . ?
Au1_206 Mn2_206 2.6191 . ?
Mn2_206 C4_206 1.7996 . ?
Mn2_206 C3_206 1.8269 . ?
C3_206 O3_206 1.1391 . ?
C4_206 O4_206 1.1391 . ?
C1_209 C5_209 1.4067 . ?
C1_209 C2_209 1.4196 . ?
C1_209 H1_209 0.9500 . ?
C2_209 C3_209 1.4017 . ?
C2_209 H2_209 0.9500 . ?
C3_209 C4_209 1.4141 . ?
C3_209 H3_209 0.9500 . ?
C4_209 C5_209 1.4008 . ?
C4_209 H4_209 0.9500 . ?
C5_209 H5_209 0.9500 . ?
B1_210 C1_210 1.5530 . ?
C1_210 C3_210 1.5454 . ?
C1_210 C2_210 1.5505 . ?
C1_210 C4_210 1.5510 . ?
C2_210 H2A_210 0.9800 . ?
C2_210 H2B_210 0.9800 . ?
C2_210 H2C_210 0.9800 . ?
C3_210 H3A_210 0.9800 . ?
C3_210 H3B_210 0.9800 . ?
C3_210 H3C_210 0.9800 . ?
C4_210 H4A_210 0.9800 . ?
C4_210 H4B_210 0.9800 . ?
C4_210 H4C_210 0.9800 . ?
B1 C1_11 1.638(9) . ?
B1 C1_12 1.641(8) . ?
B1 C1_14 1.643(9) . ?
B1 C1_13 1.643(8) . ?
C1_11 C2_11 1.394(8) . ?
C1_11 C6_11 1.404(8) . ?
C2_11 C3_11 1.373(9) . ?
C2_11 H2_11 0.9500 . ?
C3_11 C4_11 1.386(9) . ?
C3_11 Cl7_11 1.749(6) . ?
C4_11 C5_11 1.368(9) . ?
C4_11 H4_11 0.9500 . ?
C5_11 C6_11 1.380(9) . ?
C5_11 Cl8_11 1.750(6) . ?
C6_11 H6_11 0.9500 . ?
C1_12 C2_12 1.389(8) . ?
C1_12 C6_12 1.399(8) . ?
C2_12 C3_12 1.380(8) . ?
C2_12 H2_12 0.9500 . ?
C3_12 C4_12 1.376(9) . ?
C3_12 Cl7_12 1.747(7) . ?
C4_12 C5_12 1.385(10) . ?
C4_12 H4_12 0.9500 . ?
C5_12 C6_12 1.379(9) . ?
C5_12 Cl8_12 1.744(6) . ?
C6_12 H6_12 0.9500 . ?
C1_13 C6_13 1.395(8) . ?
C1_13 C2_13 1.411(8) . ?
C2_13 C3_13 1.383(8) . ?
C2_13 H2_13 0.9500 . ?
C3_13 C4_13 1.377(8) . ?
C3_13 Cl7_13 1.754(6) . ?
C4_13 C5_13 1.383(8) . ?
C4_13 H4_13 0.9500 . ?
C5_13 C6_13 1.383(8) . ?
C5_13 Cl8_13 1.748(6) . ?
C6_13 H6_13 0.9500 . ?
C1_14 C6_14 1.387(9) . ?
C1_14 C2_14 1.404(9) . ?
C2_14 C3_14 1.377(9) . ?
C2_14 H2_14 0.9500 . ?
C3_14 C4_14 1.363(10) . ?
C3_14 Cl7_14 1.754(7) . ?
C4_14 C5_14 1.382(10) . ?
C4_14 H4_14 0.9500 . ?
C5_14 C6_14 1.393(9) . ?
C5_14 Cl8_14 1.743(7) . ?
C6_14 H6_14 0.9500 . ?
B2 C1_16 1.640(8) . ?
B2 C1_17 1.640(8) . ?
B2 C1_15 1.640(8) . ?
B2 C1_18 1.652(10) . ?
C1_15 C6_15 1.402(8) . ?
C1_15 C2_15 1.406(8) . ?
C2_15 C3_15 1.382(8) . ?
C2_15 H2_15 0.9500 . ?
C3_15 C4_15 1.374(9) . ?
C3_15 Cl7_15 1.755(6) . ?
C4_15 C5_15 1.381(8) . ?
C4_15 H4_15 0.9500 . ?
C5_15 C6_15 1.398(8) . ?
C5_15 Cl8_15 1.740(6) . ?
C6_15 H6_15 0.9500 . ?
C1_16 C2_16 1.397(8) . ?
C1_16 C6_16 1.411(9) . ?
C2_16 C3_16 1.384(8) . ?
C2_16 H2_16 0.9500 . ?
C3_16 C4_16 1.376(9) . ?
C3_16 Cl7_16 1.754(6) . ?
C4_16 C5_16 1.384(9) . ?
C4_16 H4_16 0.9500 . ?
C5_16 C6_16 1.381(8) . ?
C5_16 Cl8_16 1.746(7) . ?
C6_16 H6_16 0.9500 . ?
C1_17 C2_17 1.392(8) . ?
C1_17 C6_17 1.403(8) . ?
C2_17 C3_17 1.381(8) . ?
C2_17 H2_17 0.9500 . ?
C3_17 C4_17 1.381(8) . ?
C3_17 Cl7_17 1.746(5) . ?
C4_17 C5_17 1.371(8) . ?
C4_17 H4_17 0.9500 . ?
C5_17 C6_17 1.377(8) . ?
C5_17 Cl8_17 1.755(5) . ?
C6_17 H6_17 0.9500 . ?
C1_18 C2_18 1.403(8) . ?
C1_18 C6_18 1.408(8) . ?
C2_18 C3_18 1.375(9) . ?
C2_18 H2_18 0.9500 . ?
C3_18 C4_18 1.375(9) . ?
C3_18 Cl7_18 1.748(6) . ?
C4_18 C5_18 1.387(9) . ?
C4_18 H4_18 0.9500 . ?
C5_18 C6_18 1.368(9) . ?
C5_18 Cl8_18 1.760(6) . ?
C6_18 H6_18 0.9500 . ?

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
B2_1 Au1_1 B1_1 128.6(3) . . ?
B2_1 Au1_1 Mn1_1 148.8(2) . . ?
B1_1 Au1_1 Mn1_1 45.1(2) . . ?
B2_1 Au1_1 Mn2_1 45.2(2) . . ?
B1_1 Au1_1 Mn2_1 149.1(2) . . ?
Mn1_1 Au1_1 Mn2_1 159.92(3) . . ?
C2_1 Mn1_1 C1_1 88.5(3) . . ?
C2_1 Mn1_1 B1_1 76.9(3) . . ?
C1_1 Mn1_1 B1_1 112.4(3) . . ?
C2_1 Mn1_1 Au1_1 114.7(2) . . ?
C1_1 Mn1_1 Au1_1 74.7(2) . . ?
B1_1 Mn1_1 Au1_1 55.1(2) . . ?
Mn1_1 B1_1 Au1_1 79.9(3) . . ?
O1_1 C1_1 Mn1_1 175.9(6) . . ?
O2_1 C2_1 Mn1_1 177.4(6) . . ?
C4_1 Mn2_1 C3_1 87.6(3) . . ?
C4_1 Mn2_1 B2_1 78.3(4) . . ?
C3_1 Mn2_1 B2_1 112.5(3) . . ?
O3_1 C3_1 Mn2_1 174.8(6) . . ?
O4_1 C4_1 Mn2_1 178.5(8) . . ?
Mn2_1 B2_1 Au1_1 79.9(3) . . ?
C5_2 C1_2 C2_2 107.9(6) . . ?
C5_2 C1_2 H1_2 126.0 . . ?
C2_2 C1_2 H1_2 126.0 . . ?
C1_2 C2_2 C3_2 107.9(6) . . ?
C1_2 C2_2 H2_2 126.0 . . ?
C3_2 C2_2 H2_2 126.0 . . ?
C4_2 C3_2 C2_2 107.5(6) . . ?
C4_2 C3_2 H3_2 126.3 . . ?
C2_2 C3_2 H3_2 126.3 . . ?
C5_2 C4_2 C3_2 108.3(6) . . ?
C5_2 C4_2 H4_2 125.8 . . ?
C3_2 C4_2 H4_2 125.8 . . ?
C4_2 C5_2 C1_2 108.4(6) . . ?
C4_2 C5_2 H5_2 125.8 . . ?
C1_2 C5_2 H5_2 125.8 . . ?
C3_3 C1_3 C4_3 109.2(5) . . ?
C3_3 C1_3 C2_3 109.2(5) . . ?
C4_3 C1_3 C2_3 109.5(6) . . ?
C1_3 C2_3 H2A_3 109.5 . . ?
C1_3 C2_3 H2B_3 109.5 . . ?
H2A_3 C2_3 H2B_3 109.5 . . ?
C1_3 C2_3 H2C_3 109.5 . . ?
H2A_3 C2_3 H2C_3 109.5 . . ?
H2B_3 C2_3 H2C_3 109.5 . . ?
C1_3 C3_3 H3A_3 109.5 . . ?
C1_3 C3_3 H3B_3 109.5 . . ?
H3A_3 C3_3 H3B_3 109.5 . . ?
C1_3 C3_3 H3C_3 109.5 . . ?
H3A_3 C3_3 H3C_3 109.5 . . ?
H3B_3 C3_3 H3C_3 109.5 . . ?
C1_3 C4_3 H4A_3 109.5 . . ?
C1_3 C4_3 H4B_3 109.5 . . ?
H4A_3 C4_3 H4B_3 109.5 . . ?
C1_3 C4_3 H4C_3 109.5 . . ?
H4A_3 C4_3 H4C_3 109.5 . . ?
H4B_3 C4_3 H4C_3 109.5 . . ?
C5_4 C1_4 C2_4 108.0 . . ?
C5_4 C1_4 H1_4 126.0 . . ?
C2_4 C1_4 H1_4 126.0 . . ?
C3_4 C2_4 C1_4 108.0 . . ?
C3_4 C2_4 H2_4 126.0 . . ?
C1_4 C2_4 H2_4 126.0 . . ?
C2_4 C3_4 C4_4 108.0 . . ?
C2_4 C3_4 H3_4 126.0 . . ?
C4_4 C3_4 H3_4 126.0 . . ?
C5_4 C4_4 C3_4 108.0 . . ?
C5_4 C4_4 H4_4 126.0 . . ?
C3_4 C4_4 H4_4 126.0 . . ?
C4_4 C5_4 C1_4 108.0 . . ?
C4_4 C5_4 H5_4 126.0 . . ?
C1_4 C5_4 H5_4 126.0 . . ?
C2_104 C1_104 C5_104 108.0 . . ?
C2_104 C1_104 H1_104 126.0 . . ?
C5_104 C1_104 H1_104 126.0 . . ?
C1_104 C2_104 C3_104 108.0 . . ?
C1_104 C2_104 H2_104 126.0 . . ?
C3_104 C2_104 H2_104 126.0 . . ?
C4_104 C3_104 C2_104 108.0 . . ?
C4_104 C3_104 H3_104 126.0 . . ?
C2_104 C3_104 H3_104 126.0 . . ?
C3_104 C4_104 C5_104 108.0 . . ?
C3_104 C4_104 H4_104 126.0 . . ?
C5_104 C4_104 H4_104 126.0 . . ?
C4_104 C5_104 C1_104 108.0 . . ?
C4_104 C5_104 H5_104 126.0 . . ?
C1_104 C5_104 H5_104 126.0 . . ?
C4_5 C1_5 C2_5 109.7(6) . . ?
C4_5 C1_5 C3_5 109.1(6) . . ?
C2_5 C1_5 C3_5 108.5(6) . . ?
C1_5 C2_5 H2A_5 109.5 . . ?
C1_5 C2_5 H2B_5 109.5 . . ?
H2A_5 C2_5 H2B_5 109.5 . . ?
C1_5 C2_5 H2C_5 109.5 . . ?
H2A_5 C2_5 H2C_5 109.5 . . ?
H2B_5 C2_5 H2C_5 109.5 . . ?
C1_5 C3_5 H3A_5 109.5 . . ?
C1_5 C3_5 H3B_5 109.5 . . ?
H3A_5 C3_5 H3B_5 109.5 . . ?
C1_5 C3_5 H3C_5 109.5 . . ?
H3A_5 C3_5 H3C_5 109.5 . . ?
H3B_5 C3_5 H3C_5 109.5 . . ?
C1_5 C4_5 H4A_5 109.5 . . ?
C1_5 C4_5 H4B_5 109.5 . . ?
H4A_5 C4_5 H4B_5 109.5 . . ?
C1_5 C4_5 H4C_5 109.5 . . ?
H4A_5 C4_5 H4C_5 109.5 . . ?
H4B_5 C4_5 H4C_5 109.5 . . ?
C2_6 Mn1_6 C1_6 90.3(3) . . ?
O1_6 C1_6 Mn1_6 178.3(6) . . ?
O2_6 C2_6 Mn1_6 175.9(7) . . ?
C5_7 C1_7 C2_7 109.3(10) . . ?
C5_7 C1_7 H1_7 125.4 . . ?
C2_7 C1_7 H1_7 125.4 . . ?
C3_7 C2_7 C1_7 107.9(11) . . ?
C3_7 C2_7 H2_7 126.0 . . ?
C1_7 C2_7 H2_7 126.0 . . ?
C4_7 C3_7 C2_7 109.2(11) . . ?
C4_7 C3_7 H3_7 125.4 . . ?
C2_7 C3_7 H3_7 125.4 . . ?
C3_7 C4_7 C5_7 107.7(11) . . ?
C3_7 C4_7 H4_7 126.2 . . ?
C5_7 C4_7 H4_7 126.2 . . ?
C1_7 C5_7 C4_7 105.9(10) . . ?
C1_7 C5_7 H5_7 127.0 . . ?
C4_7 C5_7 H5_7 127.0 . . ?
C5_107 C1_107 C2_107 111(3) . . ?
C5_107 C1_107 H1_107 124.7 . . ?
C2_107 C1_107 H1_107 124.7 . . ?
C1_107 C2_107 C3_107 104(2) . . ?
C1_107 C2_107 H2_107 127.8 . . ?
C3_107 C2_107 H2_107 127.8 . . ?
C4_107 C3_107 C2_107 108(2) . . ?
C4_107 C3_107 H3_107 125.9 . . ?
C2_107 C3_107 H3_107 125.9 . . ?
C3_107 C4_107 C5_107 108(3) . . ?
C3_107 C4_107 H4_107 126.0 . . ?
C5_107 C4_107 H4_107 126.0 . . ?
C1_107 C5_107 C4_107 109(3) . . ?
C1_107 C5_107 H5_107 125.6 . . ?
C4_107 C5_107 H5_107 125.6 . . ?
C3_8 C1_8 C2_8 110.4(6) . . ?
C3_8 C1_8 C4_8 108.5(6) . . ?
C2_8 C1_8 C4_8 108.4(6) . . ?
C3_8 C1_8 B1_8 108.8(5) . . ?
C2_8 C1_8 B1_8 109.6(5) . . ?
C4_8 C1_8 B1_8 111.2(5) . . ?
C1_8 C2_8 H2A_8 109.5 . . ?
C1_8 C2_8 H2B_8 109.5 . . ?
H2A_8 C2_8 H2B_8 109.5 . . ?
C1_8 C2_8 H2C_8 109.5 . . ?
H2A_8 C2_8 H2C_8 109.5 . . ?
H2B_8 C2_8 H2C_8 109.5 . . ?
C1_8 C3_8 H3A_8 109.5 . . ?
C1_8 C3_8 H3B_8 109.5 . . ?
H3A_8 C3_8 H3B_8 109.5 . . ?
C1_8 C3_8 H3C_8 109.5 . . ?
H3A_8 C3_8 H3C_8 109.5 . . ?
H3B_8 C3_8 H3C_8 109.5 . . ?
C1_8 C4_8 H4A_8 109.5 . . ?
C1_8 C4_8 H4B_8 109.5 . . ?
H4A_8 C4_8 H4B_8 109.5 . . ?
C1_8 C4_8 H4C_8 109.5 . . ?
H4A_8 C4_8 H4C_8 109.5 . . ?
H4B_8 C4_8 H4C_8 109.5 . . ?
Mn2_106 Au1_106 C3_106 41.31(18) . . ?
C4_106 Mn2_106 C3_106 87.6(4) . . ?
C4_106 Mn2_106 Au1_106 114.7(3) . . ?
C3_106 Mn2_106 Au1_106 72.7(3) . . ?
O3_106 C3_106 Mn2_106 178.2(8) . . ?
O3_106 C3_106 Au1_106 114.1(6) . . ?
Mn2_106 C3_106 Au1_106 65.9(2) . . ?
O4_106 C4_106 Mn2_106 173.5(7) . . ?
C2_109 C1_109 C5_109 108.0 . . ?
C2_109 C1_109 H1_109 126.0 . . ?
C5_109 C1_109 H1_109 126.0 . . ?
C1_109 C2_109 C3_109 108.0 . . ?
C1_109 C2_109 H2_109 126.0 . . ?
C3_109 C2_109 H2_109 126.0 . . ?
C4_109 C3_109 C2_109 108.0 . . ?
C4_109 C3_109 H3_109 126.0 . . ?
C2_109 C3_109 H3_109 126.0 . . ?
C5_109 C4_109 C3_109 108.0 . . ?
C5_109 C4_109 H4_109 126.0 . . ?
C3_109 C4_109 H4_109 126.0 . . ?
C4_109 C5_109 C1_109 108.0 . . ?
C4_109 C5_109 H5_109 126.0 . . ?
C1_109 C5_109 H5_109 126.0 . . ?
C3_110 C1_110 C4_110 109.4(7) . . ?
C3_110 C1_110 B1_110 111.7(6) . . ?
C4_110 C1_110 B1_110 109.2(5) . . ?
C3_110 C1_110 C2_110 110.6(7) . . ?
C4_110 C1_110 C2_110 108.8(6) . . ?
B1_110 C1_110 C2_110 107.1(6) . . ?
C1_110 C2_110 H2A_110 109.5 . . ?
C1_110 C2_110 H2B_110 109.5 . . ?
H2A_110 C2_110 H2B_110 109.5 . . ?
C1_110 C2_110 H2C_110 109.5 . . ?
H2A_110 C2_110 H2C_110 109.5 . . ?
H2B_110 C2_110 H2C_110 109.5 . . ?
C1_110 C3_110 H3A_110 109.5 . . ?
C1_110 C3_110 H3B_110 109.5 . . ?
H3A_110 C3_110 H3B_110 109.5 . . ?
C1_110 C3_110 H3C_110 109.5 . . ?
H3A_110 C3_110 H3C_110 109.5 . . ?
H3B_110 C3_110 H3C_110 109.5 . . ?
C1_110 C4_110 H4A_110 109.5 . . ?
C1_110 C4_110 H4B_110 109.5 . . ?
H4A_110 C4_110 H4B_110 109.5 . . ?
C1_110 C4_110 H4C_110 109.5 . . ?
H4A_110 C4_110 H4C_110 109.5 . . ?
H4B_110 C4_110 H4C_110 109.5 . . ?
C4_206 Mn2_206 C3_206 88.4 . . ?
C4_206 Mn2_206 Au1_206 114.4 . . ?
C3_206 Mn2_206 Au1_206 74.7 . . ?
O3_206 C3_206 Mn2_206 175.8 . . ?
O4_206 C4_206 Mn2_206 176.9 . . ?
C5_209 C1_209 C2_209 107.9 . . ?
C5_209 C1_209 H1_209 126.1 . . ?
C2_209 C1_209 H1_209 126.1 . . ?
C3_209 C2_209 C1_209 107.7 . . ?
C3_209 C2_209 H2_209 126.1 . . ?
C1_209 C2_209 H2_209 126.1 . . ?
C2_209 C3_209 C4_209 108.2 . . ?
C2_209 C3_209 H3_209 125.9 . . ?
C4_209 C3_209 H3_209 125.9 . . ?
C5_209 C4_209 C3_209 108.0 . . ?
C5_209 C4_209 H4_209 126.0 . . ?
C3_209 C4_209 H4_209 126.0 . . ?
C4_209 C5_209 C1_209 108.2 . . ?
C4_209 C5_209 H5_209 125.9 . . ?
C1_209 C5_209 H5_209 125.9 . . ?
C3_210 C1_210 C2_210 109.0 . . ?
C3_210 C1_210 C4_210 109.2 . . ?
C2_210 C1_210 C4_210 109.6 . . ?
C3_210 C1_210 B1_210 109.6 . . ?
C2_210 C1_210 B1_210 107.2 . . ?
C4_210 C1_210 B1_210 112.2 . . ?
C1_210 C2_210 H2A_210 109.5 . . ?
C1_210 C2_210 H2B_210 109.5 . . ?
H2A_210 C2_210 H2B_210 109.5 . . ?
C1_210 C2_210 H2C_210 109.5 . . ?
H2A_210 C2_210 H2C_210 109.5 . . ?
H2B_210 C2_210 H2C_210 109.5 . . ?
C1_210 C3_210 H3A_210 109.5 . . ?
C1_210 C3_210 H3B_210 109.5 . . ?
H3A_210 C3_210 H3B_210 109.5 . . ?
C1_210 C3_210 H3C_210 109.5 . . ?
H3A_210 C3_210 H3C_210 109.5 . . ?
H3B_210 C3_210 H3C_210 109.5 . . ?
C1_210 C4_210 H4A_210 109.5 . . ?
C1_210 C4_210 H4B_210 109.5 . . ?
H4A_210 C4_210 H4B_210 109.5 . . ?
C1_210 C4_210 H4C_210 109.5 . . ?
H4A_210 C4_210 H4C_210 109.5 . . ?
H4B_210 C4_210 H4C_210 109.5 . . ?
C2_11 C1_11 C6_11 116.0(6) . . ?
C2_11 C1_11 B1 122.8(5) . . ?
C6_11 C1_11 B1 120.9(5) . . ?
C3_11 C2_11 C1_11 122.1(6) . . ?
C3_11 C2_11 H2_11 118.9 . . ?
C1_11 C2_11 H2_11 118.9 . . ?
C2_11 C3_11 C4_11 121.3(6) . . ?
C2_11 C3_11 Cl7_11 119.9(5) . . ?
C4_11 C3_11 Cl7_11 118.8(5) . . ?
C5_11 C4_11 C3_11 117.2(6) . . ?
C5_11 C4_11 H4_11 121.4 . . ?
C3_11 C4_11 H4_11 121.4 . . ?
C4_11 C5_11 C6_11 122.4(6) . . ?
C4_11 C5_11 Cl8_11 118.1(5) . . ?
C6_11 C5_11 Cl8_11 119.5(5) . . ?
C5_11 C6_11 C1_11 120.9(6) . . ?
C5_11 C6_11 H6_11 119.5 . . ?
C1_11 C6_11 H6_11 119.5 . . ?
C2_12 C1_12 C6_12 116.5(5) . . ?
C2_12 C1_12 B1 118.5(5) . . ?
C6_12 C1_12 B1 125.0(5) . . ?
C3_12 C2_12 C1_12 121.6(6) . . ?
C3_12 C2_12 H2_12 119.2 . . ?
C1_12 C2_12 H2_12 119.2 . . ?
C4_12 C3_12 C2_12 122.3(6) . . ?
C4_12 C3_12 Cl7_12 119.5(5) . . ?
C2_12 C3_12 Cl7_12 118.0(5) . . ?
C3_12 C4_12 C5_12 116.0(6) . . ?
C3_12 C4_12 H4_12 122.0 . . ?
C5_12 C4_12 H4_12 122.0 . . ?
C6_12 C5_12 C4_12 122.8(6) . . ?
C6_12 C5_12 Cl8_12 119.6(5) . . ?
C4_12 C5_12 Cl8_12 117.6(5) . . ?
C5_12 C6_12 C1_12 120.7(6) . . ?
C5_12 C6_12 H6_12 119.6 . . ?
C1_12 C6_12 H6_12 119.6 . . ?
C6_13 C1_13 C2_13 116.7(5) . . ?
C6_13 C1_13 B1 121.7(5) . . ?
C2_13 C1_13 B1 121.5(5) . . ?
C3_13 C2_13 C1_13 120.5(5) . . ?
C3_13 C2_13 H2_13 119.8 . . ?
C1_13 C2_13 H2_13 119.8 . . ?
C4_13 C3_13 C2_13 122.7(5) . . ?
C4_13 C3_13 Cl7_13 118.2(4) . . ?
C2_13 C3_13 Cl7_13 119.1(5) . . ?
C3_13 C4_13 C5_13 116.7(5) . . ?
C3_13 C4_13 H4_13 121.7 . . ?
C5_13 C4_13 H4_13 121.7 . . ?
C4_13 C5_13 C6_13 122.2(5) . . ?
C4_13 C5_13 Cl8_13 118.3(4) . . ?
C6_13 C5_13 Cl8_13 119.5(5) . . ?
C5_13 C6_13 C1_13 121.2(5) . . ?
C5_13 C6_13 H6_13 119.4 . . ?
C1_13 C6_13 H6_13 119.4 . . ?
C6_14 C1_14 C2_14 117.0(6) . . ?
C6_14 C1_14 B1 122.5(5) . . ?
C2_14 C1_14 B1 120.3(5) . . ?
C3_14 C2_14 C1_14 121.5(6) . . ?
C3_14 C2_14 H2_14 119.3 . . ?
C1_14 C2_14 H2_14 119.3 . . ?
C4_14 C3_14 C2_14 121.5(6) . . ?
C4_14 C3_14 Cl7_14 118.7(5) . . ?
C2_14 C3_14 Cl7_14 119.7(5) . . ?
C3_14 C4_14 C5_14 117.7(6) . . ?
C3_14 C4_14 H4_14 121.1 . . ?
C5_14 C4_14 H4_14 121.1 . . ?
C4_14 C5_14 C6_14 121.9(6) . . ?
C4_14 C5_14 Cl8_14 118.2(5) . . ?
C6_14 C5_14 Cl8_14 119.9(6) . . ?
C1_14 C6_14 C5_14 120.3(6) . . ?
C1_14 C6_14 H6_14 119.9 . . ?
C5_14 C6_14 H6_14 119.9 . . ?
C6_15 C1_15 C2_15 116.7(5) . . ?
C6_15 C1_15 B2 123.3(5) . . ?
C2_15 C1_15 B2 119.8(5) . . ?
C3_15 C2_15 C1_15 120.4(6) . . ?
C3_15 C2_15 H2_15 119.8 . . ?
C1_15 C2_15 H2_15 119.8 . . ?
C4_15 C3_15 C2_15 123.5(5) . . ?
C4_15 C3_15 Cl7_15 117.7(4) . . ?
C2_15 C3_15 Cl7_15 118.8(5) . . ?
C3_15 C4_15 C5_15 116.5(5) . . ?
C3_15 C4_15 H4_15 121.8 . . ?
C5_15 C4_15 H4_15 121.8 . . ?
C4_15 C5_15 C6_15 122.1(6) . . ?
C4_15 C5_15 Cl8_15 118.1(5) . . ?
C6_15 C5_15 Cl8_15 119.9(5) . . ?
C5_15 C6_15 C1_15 120.9(5) . . ?
C5_15 C6_15 H6_15 119.6 . . ?
C1_15 C6_15 H6_15 119.6 . . ?
C2_16 C1_16 C6_16 115.7(5) . . ?
C2_16 C1_16 B2 121.5(5) . . ?
C6_16 C1_16 B2 122.5(5) . . ?
C3_16 C2_16 C1_16 121.8(6) . . ?
C3_16 C2_16 H2_16 119.1 . . ?
C1_16 C2_16 H2_16 119.1 . . ?
C4_16 C3_16 C2_16 122.3(6) . . ?
C4_16 C3_16 Cl7_16 118.6(5) . . ?
C2_16 C3_16 Cl7_16 119.1(5) . . ?
C3_16 C4_16 C5_16 116.6(5) . . ?
C3_16 C4_16 H4_16 121.7 . . ?
C5_16 C4_16 H4_16 121.7 . . ?
C6_16 C5_16 C4_16 122.3(6) . . ?
C6_16 C5_16 Cl8_16 119.9(5) . . ?
C4_16 C5_16 Cl8_16 117.8(5) . . ?
C5_16 C6_16 C1_16 121.3(6) . . ?
C5_16 C6_16 H6_16 119.4 . . ?
C1_16 C6_16 H6_16 119.4 . . ?
C2_17 C1_17 C6_17 115.8(5) . . ?
C2_17 C1_17 B2 122.4(5) . . ?
C6_17 C1_17 B2 121.4(5) . . ?
C3_17 C2_17 C1_17 121.8(5) . . ?
C3_17 C2_17 H2_17 119.1 . . ?
C1_17 C2_17 H2_17 119.1 . . ?
C4_17 C3_17 C2_17 122.2(5) . . ?
C4_17 C3_17 Cl7_17 118.1(4) . . ?
C2_17 C3_17 Cl7_17 119.7(4) . . ?
C5_17 C4_17 C3_17 116.1(5) . . ?
C5_17 C4_17 H4_17 122.0 . . ?
C3_17 C4_17 H4_17 122.0 . . ?
C4_17 C5_17 C6_17 123.1(5) . . ?
C4_17 C5_17 Cl8_17 117.8(4) . . ?
C6_17 C5_17 Cl8_17 119.1(4) . . ?
C5_17 C6_17 C1_17 121.0(5) . . ?
C5_17 C6_17 H6_17 119.5 . . ?
C1_17 C6_17 H6_17 119.5 . . ?
C2_18 C1_18 C6_18 115.1(6) . . ?
C2_18 C1_18 B2 124.4(5) . . ?
C6_18 C1_18 B2 120.3(5) . . ?
C3_18 C2_18 C1_18 121.9(6) . . ?
C3_18 C2_18 H2_18 119.0 . . ?
C1_18 C2_18 H2_18 119.0 . . ?
C4_18 C3_18 C2_18 122.5(6) . . ?
C4_18 C3_18 Cl7_18 117.4(5) . . ?
C2_18 C3_18 Cl7_18 120.1(5) . . ?
C3_18 C4_18 C5_18 116.3(6) . . ?
C3_18 C4_18 H4_18 121.9 . . ?
C5_18 C4_18 H4_18 121.9 . . ?
C6_18 C5_18 C4_18 122.3(6) . . ?
C6_18 C5_18 Cl8_18 119.8(5) . . ?
C4_18 C5_18 Cl8_18 117.8(5) . . ?
C5_18 C6_18 C1_18 121.9(6) . . ?
C5_18 C6_18 H6_18 119.0 . . ?
C1_18 C6_18 H6_18 119.0 . . ?

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
C2_1 Mn1_1 B1_1 Au1_1 -133.3(3) . . . . ?
C1_1 Mn1_1 B1_1 Au1_1 -50.5(3) . . . . ?
C4_1 Mn2_1 B2_1 Au1_1 -132.7(3) . . . . ?
C3_1 Mn2_1 B2_1 Au1_1 -50.3(3) . . . . ?
C5_2 C1_2 C2_2 C3_2 -0.2(7) . . . . ?
C1_2 C2_2 C3_2 C4_2 0.6(8) . . . . ?
C2_2 C3_2 C4_2 C5_2 -0.8(8) . . . . ?
C3_2 C4_2 C5_2 C1_2 0.6(8) . . . . ?
C2_2 C1_2 C5_2 C4_2 -0.3(8) . . . . ?
C5_4 C1_4 C2_4 C3_4 0.0 . . . . ?
C1_4 C2_4 C3_4 C4_4 0.0 . . . . ?
C2_4 C3_4 C4_4 C5_4 0.0 . . . . ?
C3_4 C4_4 C5_4 C1_4 0.0 . . . . ?
C2_4 C1_4 C5_4 C4_4 0.0 . . . . ?
C5_104 C1_104 C2_104 C3_104 0.0 . . . . ?
C1_104 C2_104 C3_104 C4_104 0.0 . . . . ?
C2_104 C3_104 C4_104 C5_104 0.0 . . . . ?
C3_104 C4_104 C5_104 C1_104 0.0 . . . . ?
C2_104 C1_104 C5_104 C4_104 0.0 . . . . ?
C5_7 C1_7 C2_7 C3_7 0.5(13) . . . . ?
C1_7 C2_7 C3_7 C4_7 -1.2(14) . . . . ?
C2_7 C3_7 C4_7 C5_7 1.4(14) . . . . ?
C2_7 C1_7 C5_7 C4_7 0.4(12) . . . . ?
C3_7 C4_7 C5_7 C1_7 -1.1(13) . . . . ?
C5_107 C1_107 C2_107 C3_107 2(3) . . . . ?
C1_107 C2_107 C3_107 C4_107 -1(3) . . . . ?
C2_107 C3_107 C4_107 C5_107 0(3) . . . . ?
C2_107 C1_107 C5_107 C4_107 -1(4) . . . . ?
C3_107 C4_107 C5_107 C1_107 1(4) . . . . ?
C4_106 Mn2_106 C3_106 Au1_106 116.8(3) . . . . ?
C5_109 C1_109 C2_109 C3_109 0.0 . . . . ?
C1_109 C2_109 C3_109 C4_109 0.0 . . . . ?
C2_109 C3_109 C4_109 C5_109 0.0 . . . . ?
C3_109 C4_109 C5_109 C1_109 0.0 . . . . ?
C2_109 C1_109 C5_109 C4_109 0.0 . . . . ?
C5_209 C1_209 C2_209 C3_209 0.8 . . . . ?
C1_209 C2_209 C3_209 C4_209 -1.0 . . . . ?
C2_209 C3_209 C4_209 C5_209 0.8 . . . . ?
C3_209 C4_209 C5_209 C1_209 -0.3 . . . . ?
C2_209 C1_209 C5_209 C4_209 -0.3 . . . . ?
C6_11 C1_11 C2_11 C3_11 -2.2(8) . . . . ?
B1 C1_11 C2_11 C3_11 -175.9(5) . . . . ?
C1_11 C2_11 C3_11 C4_11 1.6(9) . . . . ?
C1_11 C2_11 C3_11 Cl7_11 -179.0(5) . . . . ?
C2_11 C3_11 C4_11 C5_11 0.5(9) . . . . ?
Cl7_11 C3_11 C4_11 C5_11 -178.9(4) . . . . ?
C3_11 C4_11 C5_11 C6_11 -1.8(9) . . . . ?
C3_11 C4_11 C5_11 Cl8_11 178.7(4) . . . . ?
C4_11 C5_11 C6_11 C1_11 1.1(9) . . . . ?
Cl8_11 C5_11 C6_11 C1_11 -179.3(4) . . . . ?
C2_11 C1_11 C6_11 C5_11 0.9(8) . . . . ?
B1 C1_11 C6_11 C5_11 174.7(5) . . . . ?
C6_12 C1_12 C2_12 C3_12 -1.4(9) . . . . ?
B1 C1_12 C2_12 C3_12 175.6(6) . . . . ?
C1_12 C2_12 C3_12 C4_12 2.0(10) . . . . ?
C1_12 C2_12 C3_12 Cl7_12 177.9(5) . . . . ?
C2_12 C3_12 C4_12 C5_12 -0.6(11) . . . . ?
Cl7_12 C3_12 C4_12 C5_12 -176.4(6) . . . . ?
C3_12 C4_12 C5_12 C6_12 -1.4(11) . . . . ?
C3_12 C4_12 C5_12 Cl8_12 177.2(6) . . . . ?
C4_12 C5_12 C6_12 C1_12 2.0(11) . . . . ?
Cl8_12 C5_12 C6_12 C1_12 -176.5(5) . . . . ?
C2_12 C1_12 C6_12 C5_12 -0.6(10) . . . . ?
B1 C1_12 C6_12 C5_12 -177.3(6) . . . . ?
C6_13 C1_13 C2_13 C3_13 2.1(8) . . . . ?
B1 C1_13 C2_13 C3_13 177.6(5) . . . . ?
C1_13 C2_13 C3_13 C4_13 -1.2(9) . . . . ?
C1_13 C2_13 C3_13 Cl7_13 177.4(4) . . . . ?
C2_13 C3_13 C4_13 C5_13 -0.2(9) . . . . ?
Cl7_13 C3_13 C4_13 C5_13 -178.8(4) . . . . ?
C3_13 C4_13 C5_13 C6_13 0.6(9) . . . . ?
C3_13 C4_13 C5_13 Cl8_13 -179.9(5) . . . . ?
C4_13 C5_13 C6_13 C1_13 0.4(9) . . . . ?
Cl8_13 C5_13 C6_13 C1_13 -179.0(5) . . . . ?
C2_13 C1_13 C6_13 C5_13 -1.8(9) . . . . ?
B1 C1_13 C6_13 C5_13 -177.2(6) . . . . ?
C6_14 C1_14 C2_14 C3_14 -0.2(9) . . . . ?
B1 C1_14 C2_14 C3_14 -175.6(5) . . . . ?
C1_14 C2_14 C3_14 C4_14 -0.9(10) . . . . ?
C1_14 C2_14 C3_14 Cl7_14 -179.3(5) . . . . ?
C2_14 C3_14 C4_14 C5_14 1.0(10) . . . . ?
Cl7_14 C3_14 C4_14 C5_14 179.4(5) . . . . ?
C3_14 C4_14 C5_14 C6_14 0.0(10) . . . . ?
C3_14 C4_14 C5_14 Cl8_14 -178.8(5) . . . . ?
C2_14 C1_14 C6_14 C5_14 1.0(9) . . . . ?
B1 C1_14 C6_14 C5_14 176.4(6) . . . . ?
C4_14 C5_14 C6_14 C1_14 -1.0(10) . . . . ?
Cl8_14 C5_14 C6_14 C1_14 177.8(5) . . . . ?
C6_15 C1_15 C2_15 C3_15 -0.3(8) . . . . ?
B2 C1_15 C2_15 C3_15 -175.5(5) . . . . ?
C1_15 C2_15 C3_15 C4_15 -1.0(9) . . . . ?
C1_15 C2_15 C3_15 Cl7_15 178.2(4) . . . . ?
C2_15 C3_15 C4_15 C5_15 0.7(9) . . . . ?
Cl7_15 C3_15 C4_15 C5_15 -178.4(4) . . . . ?
C3_15 C4_15 C5_15 C6_15 0.8(9) . . . . ?
C3_15 C4_15 C5_15 Cl8_15 -178.0(4) . . . . ?
C4_15 C5_15 C6_15 C1_15 -2.0(9) . . . . ?
Cl8_15 C5_15 C6_15 C1_15 176.8(4) . . . . ?
C2_15 C1_15 C6_15 C5_15 1.7(8) . . . . ?
B2 C1_15 C6_15 C5_15 176.8(5) . . . . ?
C6_16 C1_16 C2_16 C3_16 0.3(9) . . . . ?
B2 C1_16 C2_16 C3_16 174.8(6) . . . . ?
C1_16 C2_16 C3_16 C4_16 0.7(10) . . . . ?
C1_16 C2_16 C3_16 Cl7_16 -179.1(5) . . . . ?
C2_16 C3_16 C4_16 C5_16 -0.8(10) . . . . ?
Cl7_16 C3_16 C4_16 C5_16 179.1(5) . . . . ?
C3_16 C4_16 C5_16 C6_16 -0.2(10) . . . . ?
C3_16 C4_16 C5_16 Cl8_16 179.1(5) . . . . ?
C4_16 C5_16 C6_16 C1_16 1.2(10) . . . . ?
Cl8_16 C5_16 C6_16 C1_16 -178.0(5) . . . . ?
C2_16 C1_16 C6_16 C5_16 -1.3(8) . . . . ?
B2 C1_16 C6_16 C5_16 -175.6(5) . . . . ?
C6_17 C1_17 C2_17 C3_17 0.5(9) . . . . ?
B2 C1_17 C2_17 C3_17 173.7(5) . . . . ?
C1_17 C2_17 C3_17 C4_17 -0.1(9) . . . . ?
C1_17 C2_17 C3_17 Cl7_17 -177.6(5) . . . . ?
C2_17 C3_17 C4_17 C5_17 -0.6(9) . . . . ?
Cl7_17 C3_17 C4_17 C5_17 176.9(4) . . . . ?
C3_17 C4_17 C5_17 C6_17 0.9(9) . . . . ?
C3_17 C4_17 C5_17 Cl8_17 -178.5(4) . . . . ?
C4_17 C5_17 C6_17 C1_17 -0.5(9) . . . . ?
Cl8_17 C5_17 C6_17 C1_17 178.9(5) . . . . ?
C2_17 C1_17 C6_17 C5_17 -0.2(9) . . . . ?
B2 C1_17 C6_17 C5_17 -173.5(6) . . . . ?
C6_18 C1_18 C2_18 C3_18 0.1(8) . . . . ?
B2 C1_18 C2_18 C3_18 -174.3(5) . . . . ?
C1_18 C2_18 C3_18 C4_18 -1.3(9) . . . . ?
C1_18 C2_18 C3_18 Cl7_18 179.7(4) . . . . ?
C2_18 C3_18 C4_18 C5_18 1.5(9) . . . . ?
Cl7_18 C3_18 C4_18 C5_18 -179.4(4) . . . . ?
C3_18 C4_18 C5_18 C6_18 -0.7(9) . . . . ?
C3_18 C4_18 C5_18 Cl8_18 177.3(4) . . . . ?
C4_18 C5_18 C6_18 C1_18 -0.5(9) . . . . ?
Cl8_18 C5_18 C6_18 C1_18 -178.4(4) . . . . ?
C2_18 C1_18 C6_18 C5_18 0.7(8) . . . . ?
B2 C1_18 C6_18 C5_18 175.4(5) . . . . ?

_refine_diff_density_max         3.578
_refine_diff_density_min         -1.541
_refine_diff_density_rms         0.140

_shelxl_version_number           2014/6


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_9
_database_code_depnum_ccdc_archive 'CCDC 1033288'
_audit_update_record             
;
2014-11-07 deposited with the CCDC.
2015-03-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        09_co-planar
_chemical_name_common            ?
_chemical_formula_moiety         
'2(C22 H28 Ag B2 Mn2 O4), 2(C24 H12 B Cl8), C6 H5 F'

_chemical_formula_sum            'C98 H85 Ag2 B6 Cl16 F Mn4 O8'
_chemical_formula_weight         2477.21

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 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
Ag Ag -0.8971 1.1015 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.2946(6)
_cell_length_b                   13.8214(6)
_cell_length_c                   16.0619(8)
_cell_angle_alpha                88.083(2)
_cell_angle_beta                 67.993(2)
_cell_angle_gamma                83.916(2)
_cell_volume                     2516.2(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9308
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      28.27

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_F_000             1242
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.105
_exptl_crystal_size_min          0.035
_exptl_absorpt_coefficient_mu    1.350
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6626
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'Sadabs 2014/4 (Bruker 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ImS
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            43940
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.224
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             10246
_reflns_number_gt                8303
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. 8.18C (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. 8.18C (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_refine_special_details          
;
One of boryl-tert butyl groups was showing rotational disorder. The coordinates 
and displacement parameters of boron and tertiary carbon atoms were constrained 
to the same value. The ADPs of primary carbons were restricted with similarity 
restraint SIMU and `rigid body` restrain DELU. The same restrains were used on 
atoms belonging to solvent molecule (fluorobenzene).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0767P)²+10.7422P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   iterative
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10246
_refine_ls_number_parameters     665
_refine_ls_number_restraints     93
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0545
_refine_ls_wR_factor_ref         0.1555
_refine_ls_wR_factor_gt          0.1447
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 1.0223(4) -0.4252(3) 0.2428(3) 0.0113(9) Uani 1 1 d . . . . .
Ag1_1 Ag 0.5000 0.0000 0.5000 0.02877(15) Uani 1 2 d S . P A .
O1_1 O 0.5017(4) -0.0224(3) 0.7074(3) 0.0405(10) Uani 1 1 d . . . . .
C2_1 C 0.2386(5) -0.0814(4) 0.7143(4) 0.0348(12) Uani 1 1 d . . . . .
O2_1 O 0.1534(4) -0.0586(3) 0.7750(3) 0.0491(11) Uani 1 1 d . . . . .
C1_1 C 0.4530(5) -0.0584(4) 0.6703(4) 0.0301(11) Uani 1 1 d . . . . .
Mn1_1 Mn 0.36801(6) -0.12140(5) 0.62106(5) 0.02209(17) Uani 1 1 d . . . . .
C1_2 C 0.3461(5) -0.2255(4) 0.5350(4) 0.0343(12) Uani 1 1 d . . . . .
H1_2 H 0.3067 -0.2090 0.4949 0.041 Uiso 1 1 calc R U . . .
C2_2 C 0.2943(5) -0.2544(4) 0.6232(4) 0.0363(13) Uani 1 1 d . . . . .
H2_2 H 0.2130 -0.2621 0.6536 0.044 Uiso 1 1 calc R U . . .
C3_2 C 0.3811(5) -0.2705(4) 0.6608(4) 0.0349(13) Uani 1 1 d . . . . .
H3_2 H 0.3689 -0.2897 0.7207 0.042 Uiso 1 1 calc R U . . .
C4_2 C 0.4877(5) -0.2533(4) 0.5942(4) 0.0374(13) Uani 1 1 d . . . . .
H4_2 H 0.5618 -0.2595 0.6006 0.045 Uiso 1 1 calc R U . . .
C5_2 C 0.4686(6) -0.2250(4) 0.5152(4) 0.0403(14) Uani 1 1 d . . . . .
H5_2 H 0.5266 -0.2087 0.4594 0.048 Uiso 1 1 calc R U . . .
B1_3 B 0.2938(5) -0.0261(4) 0.5721(4) 0.0251(11) Uani 0.785(7) 1 d . . P A 1
C2_3 C 0.1979(5) 0.0397(4) 0.5497(4) 0.0271(11) Uani 0.785(7) 1 d . . P A 1
C3_3 C 0.2365(7) 0.0683(5) 0.4491(5) 0.0355(16) Uani 0.785(7) 1 d . U P A 1
H3A_3 H 0.1699 0.1045 0.4387 0.053 Uiso 0.785(7) 1 calc R U P A 1
H3B_3 H 0.2623 0.0093 0.4118 0.053 Uiso 0.785(7) 1 calc R U P A 1
H3C_3 H 0.3018 0.1091 0.4335 0.053 Uiso 0.785(7) 1 calc R U P A 1
C4_3 C 0.0881(7) -0.0172(6) 0.5725(6) 0.0421(18) Uani 0.785(7) 1 d . U P A 1
H4A_3 H 0.0567 -0.0312 0.6369 0.063 Uiso 0.785(7) 1 calc R U P A 1
H4B_3 H 0.1108 -0.0784 0.5384 0.063 Uiso 0.785(7) 1 calc R U P A 1
H4C_3 H 0.0277 0.0221 0.5565 0.063 Uiso 0.785(7) 1 calc R U P A 1
C5_3 C 0.1659(7) 0.1309(5) 0.6060(5) 0.0350(16) Uani 0.785(7) 1 d . U P A 1
H5A_3 H 0.1373 0.1137 0.6697 0.052 Uiso 0.785(7) 1 calc R U P A 1
H5B_3 H 0.1039 0.1722 0.5936 0.052 Uiso 0.785(7) 1 calc R U P A 1
H5C_3 H 0.2356 0.1664 0.5914 0.052 Uiso 0.785(7) 1 calc R U P A 1
B1_13 B 0.2938(5) -0.0261(4) 0.5721(4) 0.0251(11) Uani 0.215(7) 1 d . . P A 2
C2_13 C 0.1979(5) 0.0397(4) 0.5497(4) 0.0271(11) Uani 0.215(7) 1 d . . P A 2
C3_13 C 0.076(3) 0.047(2) 0.633(2) 0.043(4) Uani 0.215(7) 1 d . U P A 2
H3A_13 H 0.0120 0.0730 0.6136 0.065 Uiso 0.215(7) 1 calc R U P A 2
H3B_13 H 0.0794 0.0894 0.6793 0.065 Uiso 0.215(7) 1 calc R U P A 2
H3C_13 H 0.0602 -0.0185 0.6583 0.065 Uiso 0.215(7) 1 calc R U P A 2
C4_13 C 0.234(3) 0.1492(18) 0.535(2) 0.036(4) Uani 0.215(7) 1 d . U P A 2
H4A_13 H 0.3135 0.1495 0.4887 0.054 Uiso 0.215(7) 1 calc R U P A 2
H4B_13 H 0.2333 0.1748 0.5913 0.054 Uiso 0.215(7) 1 calc R U P A 2
H4C_13 H 0.1779 0.1901 0.5156 0.054 Uiso 0.215(7) 1 calc R U P A 2
C5_13 C 0.190(3) 0.002(2) 0.474(2) 0.038(4) Uani 0.215(7) 1 d . U P A 2
H5A_13 H 0.2616 0.0121 0.4220 0.058 Uiso 0.215(7) 1 calc R U P A 2
H5B_13 H 0.1212 0.0345 0.4645 0.058 Uiso 0.215(7) 1 calc R U P A 2
H5C_13 H 0.1824 -0.0680 0.4822 0.058 Uiso 0.215(7) 1 calc R U P A 2
Ag1_4 Ag 0.5000 0.0000 1.0000 0.02873(15) Uani 1 2 d S . P . .
O1_4 O 0.3206(4) -0.0476(4) 0.8952(3) 0.0502(12) Uani 1 1 d . . . . .
C2_4 C 0.5518(5) -0.2122(4) 0.8317(4) 0.0324(12) Uani 1 1 d . . . . .
O2_4 O 0.5926(4) -0.2310(3) 0.7563(3) 0.0421(10) Uani 1 1 d . . . . .
C1_4 C 0.3871(5) -0.0935(4) 0.9177(4) 0.0335(12) Uani 1 1 d . . . . .
Mn1_4 Mn 0.48951(7) -0.17920(6) 0.94775(5) 0.02677(18) Uani 1 1 d . . . . .
C1_5 C 0.5396(6) -0.2602(4) 1.0448(4) 0.0381(13) Uani 1 1 d . . . . .
H1_5 H 0.6144 -0.2588 1.0491 0.046 Uiso 1 1 calc R U . . .
C2_5 C 0.5125(6) -0.3249(4) 0.9917(4) 0.0443(15) Uani 1 1 d . . . . .
H2_5 H 0.5652 -0.3752 0.9546 0.053 Uiso 1 1 calc R U . . .
C3_5 C 0.3924(7) -0.3019(5) 1.0033(5) 0.0514(17) Uani 1 1 d . . . . .
H3_5 H 0.3502 -0.3332 0.9749 0.062 Uiso 1 1 calc R U . . .
C4_5 C 0.3488(6) -0.2252(5) 1.0636(5) 0.0510(17) Uani 1 1 d . . . . .
H4_5 H 0.2701 -0.1952 1.0841 0.061 Uiso 1 1 calc R U . . .
C5_5 C 0.4383(6) -0.1980(5) 1.0904(4) 0.0412(14) Uani 1 1 d . . . . .
H5_5 H 0.4313 -0.1475 1.1313 0.049 Uiso 1 1 calc R U . . .
B1_6 B 0.6360(6) -0.1325(4) 0.9073(4) 0.0293(13) Uani 1 1 d . . . . .
C2_6 C 0.7699(5) -0.1253(4) 0.8639(4) 0.0357(13) Uani 1 1 d . . . . .
C3_6 C 0.8215(6) -0.1241(5) 0.9369(5) 0.0470(15) Uani 1 1 d . . . . .
H3A_6 H 0.7860 -0.0666 0.9753 0.071 Uiso 1 1 calc R U . . .
H3B_6 H 0.9070 -0.1219 0.9089 0.071 Uiso 1 1 calc R U . . .
H3C_6 H 0.8045 -0.1830 0.9733 0.071 Uiso 1 1 calc R U . . .
C4_6 C 0.7947(6) -0.0329(6) 0.8094(6) 0.073(3) Uani 1 1 d . . . . .
H4A_6 H 0.7661 -0.0348 0.7601 0.110 Uiso 1 1 calc R U . . .
H4B_6 H 0.8798 -0.0276 0.7847 0.110 Uiso 1 1 calc R U . . .
H4C_6 H 0.7541 0.0235 0.8481 0.110 Uiso 1 1 calc R U . . .
C5_6 C 0.8320(6) -0.2157(6) 0.8048(5) 0.059(2) Uani 1 1 d . . . . .
H5A_6 H 0.8089 -0.2747 0.8399 0.088 Uiso 1 1 calc R U . . .
H5B_6 H 0.9177 -0.2147 0.7845 0.088 Uiso 1 1 calc R U . . .
H5C_6 H 0.8090 -0.2152 0.7526 0.088 Uiso 1 1 calc R U . . .
C1_7 C 0.9553(3) -0.4698(3) 0.3428(3) 0.0118(8) Uani 1 1 d . . . . .
C2_7 C 0.9695(4) -0.5689(3) 0.3617(3) 0.0133(8) Uani 1 1 d . . . . .
H2_7 H 1.0112 -0.6135 0.3139 0.016 Uiso 1 1 calc R U . . .
C3_7 C 0.9238(4) -0.6034(3) 0.4491(3) 0.0145(8) Uani 1 1 d . . . . .
C4_7 C 0.8624(4) -0.5424(3) 0.5219(3) 0.0153(8) Uani 1 1 d . . . . .
H4_7 H 0.8315 -0.5665 0.5814 0.018 Uiso 1 1 calc R U . . .
C5_7 C 0.8486(4) -0.4440(3) 0.5031(3) 0.0148(8) Uani 1 1 d . . . . .
C6_7 C 0.8927(4) -0.4077(3) 0.4166(3) 0.0139(8) Uani 1 1 d . . . . .
H6_7 H 0.8806 -0.3398 0.4070 0.017 Uiso 1 1 calc R U . . .
Cl7_7 Cl 0.94506(10) -0.72778(8) 0.46851(7) 0.0214(2) Uani 1 1 d . . . . .
Cl8_7 Cl 0.77021(10) -0.36426(8) 0.59299(7) 0.0214(2) Uani 1 1 d . . . . .
C1_8 C 0.9481(4) -0.3289(3) 0.2200(3) 0.0124(8) Uani 1 1 d . . . . .
C2_8 C 0.8245(4) -0.3163(3) 0.2510(3) 0.0140(8) Uani 1 1 d . . . . .
H2_8 H 0.7798 -0.3620 0.2915 0.017 Uiso 1 1 calc R U . . .
C3_8 C 0.7670(4) -0.2381(3) 0.2231(3) 0.0175(9) Uani 1 1 d . . . . .
C4_8 C 0.8273(4) -0.1679(3) 0.1648(3) 0.0200(9) Uani 1 1 d . . . . .
H4_8 H 0.7868 -0.1136 0.1473 0.024 Uiso 1 1 calc R U . . .
C5_8 C 0.9493(4) -0.1810(3) 0.1337(3) 0.0171(9) Uani 1 1 d . . . . .
C6_8 C 1.0085(4) -0.2589(3) 0.1598(3) 0.0151(8) Uani 1 1 d . . . . .
H6_8 H 1.0923 -0.2655 0.1365 0.018 Uiso 1 1 calc R U . . .
Cl7_8 Cl 0.61259(10) -0.22305(9) 0.26348(9) 0.0274(3) Uani 1 1 d . . . . .
Cl8_8 Cl 1.02972(11) -0.09638(8) 0.05914(8) 0.0276(3) Uani 1 1 d . . . . .
C1_9 C 1.1484(4) -0.3997(3) 0.2453(3) 0.0120(8) Uani 1 1 d . . . . .
C2_9 C 1.1610(4) -0.3092(3) 0.2769(3) 0.0153(8) Uani 1 1 d . . . . .
H2_9 H 1.0969 -0.2596 0.2931 0.018 Uiso 1 1 calc R U . . .
C3_9 C 1.2656(4) -0.2916(3) 0.2846(3) 0.0175(9) Uani 1 1 d . . . . .
C4_9 C 1.3629(4) -0.3605(3) 0.2617(3) 0.0197(9) Uani 1 1 d . . . . .
H4_9 H 1.4349 -0.3471 0.2658 0.024 Uiso 1 1 calc R U . . .
C5_9 C 1.3493(4) -0.4499(3) 0.2326(3) 0.0185(9) Uani 1 1 d . . . . .
C6_9 C 1.2459(4) -0.4703(3) 0.2244(3) 0.0147(8) Uani 1 1 d . . . . .
H6_9 H 1.2408 -0.5329 0.2042 0.018 Uiso 1 1 calc R U . . .
Cl7_9 Cl 1.27796(11) -0.17743(8) 0.32300(8) 0.0263(3) Uani 1 1 d . . . . .
Cl8_9 Cl 1.46832(10) -0.53968(10) 0.20497(9) 0.0304(3) Uani 1 1 d . . . . .
C1_10 C 1.0399(4) -0.5020(3) 0.1617(3) 0.0136(8) Uani 1 1 d . . . . .
C2_10 C 1.1366(4) -0.5021(3) 0.0797(3) 0.0167(9) Uani 1 1 d . . . . .
H2_10 H 1.1967 -0.4612 0.0729 0.020 Uiso 1 1 calc R U . . .
C3_10 C 1.1457(4) -0.5610(3) 0.0082(3) 0.0177(9) Uani 1 1 d . . . . .
C4_10 C 1.0616(4) -0.6222(3) 0.0143(3) 0.0203(9) Uani 1 1 d . . . . .
H4_10 H 1.0689 -0.6627 -0.0345 0.024 Uiso 1 1 calc R U . . .
C5_10 C 0.9653(4) -0.6219(3) 0.0953(3) 0.0195(9) Uani 1 1 d . . . . .
C6_10 C 0.9534(4) -0.5633(3) 0.1673(3) 0.0163(9) Uani 1 1 d . . . . .
H6_10 H 0.8857 -0.5647 0.2211 0.020 Uiso 1 1 calc R U . . .
Cl7_10 Cl 1.26825(10) -0.55719(10) -0.09167(7) 0.0276(3) Uani 1 1 d . . . . .
Cl8_10 Cl 0.85715(12) -0.69899(10) 0.10555(9) 0.0336(3) Uani 1 1 d . . . . .
C1_11 C 1.5516(7) -0.4879(7) 0.4157(4) 0.0251(17) Uani 0.5 1 d G U P B -1
F1_11 F 1.6028(6) -0.4735(6) 0.3261(4) 0.0418(15) Uani 0.5 1 d G U P B -1
C2_11 C 1.4280(7) -0.4753(9) 0.4582(5) 0.0253(17) Uani 0.5 1 d G U P B -1
H2_11 H 1.3737 -0.4538 0.4184 0.030 Uiso 0.5 1 d G U P B -1
C3_11 C 1.3764(8) -0.4902(11) 0.5503(5) 0.0248(17) Uani 0.5 1 d G U P B -1
H3_11 H 1.4046 -0.5291 0.6729 0.030 Uiso 0.5 1 d G U P B -1
C4_11 C 1.4462(10) -0.5175(12) 0.6001(5) 0.0273(18) Uani 0.5 1 d G U P B -1
H4_11 H 1.2797 -0.4805 0.5838 0.033 Uiso 0.5 1 d G U P B -1
C5_11 C 1.5687(10) -0.5299(12) 0.5578(5) 0.0286(18) Uani 0.5 1 d G U P B -1
H5_11 H 1.6237 -0.5514 0.5972 0.034 Uiso 0.5 1 d G U P B -1
C6_11 C 1.6223(8) -0.5153(9) 0.4658(5) 0.0268(18) Uani 0.5 1 d G U P B -1
H6_11 H 1.7188 -0.5250 0.4318 0.032 Uiso 0.5 1 d G U P B -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
B1 C1_7 1.639(6) . ?
B1 C1_9 1.642(6) . ?
B1 C1_8 1.643(6) . ?
B1 C1_10 1.643(6) . ?
Ag1_1 Mn1_1 2.6877(7) . ?
Ag1_1 Mn1_1 2.6878(7) 2_656 ?
Ag1_1 C1_1 2.689(5) . ?
Ag1_1 C1_1 2.689(5) 2_656 ?
O1_1 C1_1 1.145(7) . ?
C2_1 O2_1 1.154(7) . ?
C2_1 Mn1_1 1.779(6) . ?
C1_1 Mn1_1 1.826(6) . ?
C1_2 C2_2 1.382(9) . ?
C1_2 C5_2 1.419(9) . ?
C1_2 H1_2 0.9500 . ?
C2_2 C3_2 1.406(8) . ?
C2_2 H2_2 0.9500 . ?
C3_2 C4_2 1.385(9) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.410(9) . ?
C4_2 H4_2 0.9500 . ?
C5_2 H5_2 0.9500 . ?
B1_3 C2_3 1.555(7) . ?
C2_3 C5_3 1.505(8) . ?
C2_3 C4_3 1.552(9) . ?
C2_3 C3_3 1.553(9) . ?
C3_3 H3A_3 0.9800 . ?
C3_3 H3B_3 0.9800 . ?
C3_3 H3C_3 0.9800 . ?
C4_3 H4A_3 0.9800 . ?
C4_3 H4B_3 0.9800 . ?
C4_3 H4C_3 0.9800 . ?
C5_3 H5A_3 0.9800 . ?
C5_3 H5B_3 0.9800 . ?
C5_3 H5C_3 0.9800 . ?
B1_13 C2_13 1.555(7) . ?
C2_13 C5_13 1.38(3) . ?
C2_13 C3_13 1.59(3) . ?
C2_13 C4_13 1.61(3) . ?
C3_13 H3A_13 0.9800 . ?
C3_13 H3B_13 0.9800 . ?
C3_13 H3C_13 0.9800 . ?
C4_13 H4A_13 0.9800 . ?
C4_13 H4B_13 0.9800 . ?
C4_13 H4C_13 0.9800 . ?
C5_13 H5A_13 0.9800 . ?
C5_13 H5B_13 0.9800 . ?
C5_13 H5C_13 0.9800 . ?
Ag1_4 Mn1_4 2.6727(8) . ?
Ag1_4 Mn1_4 2.6727(8) 2_657 ?
Ag1_4 C1_4 2.686(6) 2_657 ?
Ag1_4 C1_4 2.686(6) . ?
O1_4 C1_4 1.139(7) . ?
C2_4 O2_4 1.151(7) . ?
C2_4 Mn1_4 1.784(6) . ?
C1_4 Mn1_4 1.823(6) . ?
C1_5 C5_5 1.399(9) . ?
C1_5 C2_5 1.401(9) . ?
C1_5 H1_5 0.9500 . ?
C2_5 C3_5 1.419(10) . ?
C2_5 H2_5 0.9500 . ?
C3_5 C4_5 1.381(10) . ?
C3_5 H3_5 0.9500 . ?
C4_5 C5_5 1.411(10) . ?
C4_5 H4_5 0.9500 . ?
C5_5 H5_5 0.9500 . ?
B1_6 C2_6 1.541(9) . ?
C2_6 C4_6 1.516(9) . ?
C2_6 C3_6 1.530(9) . ?
C2_6 C5_6 1.542(8) . ?
C3_6 H3A_6 0.9800 . ?
C3_6 H3B_6 0.9800 . ?
C3_6 H3C_6 0.9800 . ?
C4_6 H4A_6 0.9800 . ?
C4_6 H4B_6 0.9800 . ?
C4_6 H4C_6 0.9800 . ?
C5_6 H5A_6 0.9800 . ?
C5_6 H5B_6 0.9800 . ?
C5_6 H5C_6 0.9800 . ?
C1_7 C2_7 1.401(6) . ?
C1_7 C6_7 1.407(6) . ?
C2_7 C3_7 1.391(6) . ?
C2_7 H2_7 0.9500 . ?
C3_7 C4_7 1.384(6) . ?
C3_7 Cl7_7 1.747(4) . ?
C4_7 C5_7 1.390(6) . ?
C4_7 H4_7 0.9500 . ?
C5_7 C6_7 1.387(6) . ?
C5_7 Cl8_7 1.752(4) . ?
C6_7 H6_7 0.9500 . ?
C1_8 C2_8 1.404(6) . ?
C1_8 C6_8 1.405(6) . ?
C2_8 C3_8 1.382(6) . ?
C2_8 H2_8 0.9500 . ?
C3_8 C4_8 1.393(7) . ?
C3_8 Cl7_8 1.753(4) . ?
C4_8 C5_8 1.385(7) . ?
C4_8 H4_8 0.9500 . ?
C5_8 C6_8 1.377(6) . ?
C5_8 Cl8_8 1.745(4) . ?
C6_8 H6_8 0.9500 . ?
C1_9 C6_9 1.405(6) . ?
C1_9 C2_9 1.410(6) . ?
C2_9 C3_9 1.384(6) . ?
C2_9 H2_9 0.9500 . ?
C3_9 C4_9 1.387(7) . ?
C3_9 Cl7_9 1.756(4) . ?
C4_9 C5_9 1.383(6) . ?
C4_9 H4_9 0.9500 . ?
C5_9 C6_9 1.385(6) . ?
C5_9 Cl8_9 1.744(5) . ?
C6_9 H6_9 0.9500 . ?
C1_10 C6_10 1.405(6) . ?
C1_10 C2_10 1.405(6) . ?
C2_10 C3_10 1.393(6) . ?
C2_10 H2_10 0.9500 . ?
C3_10 C4_10 1.378(7) . ?
C3_10 Cl7_10 1.745(4) . ?
C4_10 C5_10 1.393(7) . ?
C4_10 H4_10 0.9500 . ?
C5_10 C6_10 1.387(6) . ?
C5_10 Cl8_10 1.747(5) . ?
C6_10 H6_10 0.9500 . ?
C1_11 F1_11 1.3550 . ?
C1_11 C6_11 1.4075 . ?
C1_11 C2_11 1.4075 . ?
C2_11 C3_11 1.3921 . ?
C2_11 H2_11 1.0991 . ?
C3_11 C4_11 1.3949 . ?
C3_11 H4_11 1.1005 . ?
C4_11 C5_11 1.3949 . ?
C4_11 H3_11 1.0997 . ?
C5_11 C6_11 1.3920 . ?
C5_11 H5_11 1.1005 . ?
C6_11 H6_11 1.0991 . ?

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
Mn1_1 Ag1_1 Mn1_1 180.00(3) . 2_656 ?
Mn1_1 Ag1_1 C1_1 39.70(12) . . ?
Mn1_1 Ag1_1 C1_1 140.30(12) 2_656 . ?
Mn1_1 Ag1_1 C1_1 140.30(12) . 2_656 ?
Mn1_1 Ag1_1 C1_1 39.70(12) 2_656 2_656 ?
C1_1 Ag1_1 C1_1 180.0 . 2_656 ?
O2_1 C2_1 Mn1_1 177.7(5) . . ?
O1_1 C1_1 Mn1_1 174.6(5) . . ?
O1_1 C1_1 Ag1_1 115.3(4) . . ?
Mn1_1 C1_1 Ag1_1 70.11(17) . . ?
C2_1 Mn1_1 C1_1 88.4(3) . . ?
C2_1 Mn1_1 Ag1_1 123.48(18) . . ?
C1_1 Mn1_1 Ag1_1 70.19(17) . . ?
C2_2 C1_2 C5_2 107.7(5) . . ?
C2_2 C1_2 H1_2 126.1 . . ?
C5_2 C1_2 H1_2 126.1 . . ?
C1_2 C2_2 C3_2 109.2(5) . . ?
C1_2 C2_2 H2_2 125.4 . . ?
C3_2 C2_2 H2_2 125.4 . . ?
C4_2 C3_2 C2_2 107.2(5) . . ?
C4_2 C3_2 H3_2 126.4 . . ?
C2_2 C3_2 H3_2 126.4 . . ?
C3_2 C4_2 C5_2 109.1(5) . . ?
C3_2 C4_2 H4_2 125.4 . . ?
C5_2 C4_2 H4_2 125.4 . . ?
C4_2 C5_2 C1_2 106.7(5) . . ?
C4_2 C5_2 H5_2 126.6 . . ?
C1_2 C5_2 H5_2 126.6 . . ?
C5_3 C2_3 C4_3 109.9(5) . . ?
C5_3 C2_3 C3_3 109.0(5) . . ?
C4_3 C2_3 C3_3 107.1(5) . . ?
C5_3 C2_3 B1_3 108.8(5) . . ?
C4_3 C2_3 B1_3 108.2(5) . . ?
C3_3 C2_3 B1_3 113.8(5) . . ?
C2_3 C3_3 H3A_3 109.5 . . ?
C2_3 C3_3 H3B_3 109.5 . . ?
H3A_3 C3_3 H3B_3 109.5 . . ?
C2_3 C3_3 H3C_3 109.5 . . ?
H3A_3 C3_3 H3C_3 109.5 . . ?
H3B_3 C3_3 H3C_3 109.5 . . ?
C2_3 C4_3 H4A_3 109.5 . . ?
C2_3 C4_3 H4B_3 109.5 . . ?
H4A_3 C4_3 H4B_3 109.5 . . ?
C2_3 C4_3 H4C_3 109.5 . . ?
H4A_3 C4_3 H4C_3 109.5 . . ?
H4B_3 C4_3 H4C_3 109.5 . . ?
C2_3 C5_3 H5A_3 109.5 . . ?
C2_3 C5_3 H5B_3 109.5 . . ?
H5A_3 C5_3 H5B_3 109.5 . . ?
C2_3 C5_3 H5C_3 109.5 . . ?
H5A_3 C5_3 H5C_3 109.5 . . ?
H5B_3 C5_3 H5C_3 109.5 . . ?
C5_13 C2_13 B1_13 107.6(12) . . ?
C5_13 C2_13 C3_13 112.7(17) . . ?
B1_13 C2_13 C3_13 110.5(12) . . ?
C5_13 C2_13 C4_13 112.3(16) . . ?
B1_13 C2_13 C4_13 108.9(10) . . ?
C3_13 C2_13 C4_13 104.9(15) . . ?
C2_13 C3_13 H3A_13 109.5 . . ?
C2_13 C3_13 H3B_13 109.5 . . ?
H3A_13 C3_13 H3B_13 109.5 . . ?
C2_13 C3_13 H3C_13 109.5 . . ?
H3A_13 C3_13 H3C_13 109.5 . . ?
H3B_13 C3_13 H3C_13 109.5 . . ?
C2_13 C4_13 H4A_13 109.5 . . ?
C2_13 C4_13 H4B_13 109.5 . . ?
H4A_13 C4_13 H4B_13 109.5 . . ?
C2_13 C4_13 H4C_13 109.5 . . ?
H4A_13 C4_13 H4C_13 109.5 . . ?
H4B_13 C4_13 H4C_13 109.5 . . ?
C2_13 C5_13 H5A_13 109.5 . . ?
C2_13 C5_13 H5B_13 109.5 . . ?
H5A_13 C5_13 H5B_13 109.5 . . ?
C2_13 C5_13 H5C_13 109.5 . . ?
H5A_13 C5_13 H5C_13 109.5 . . ?
H5B_13 C5_13 H5C_13 109.5 . . ?
Mn1_4 Ag1_4 Mn1_4 180.0 . 2_657 ?
Mn1_4 Ag1_4 C1_4 140.22(12) . 2_657 ?
Mn1_4 Ag1_4 C1_4 39.78(12) 2_657 2_657 ?
Mn1_4 Ag1_4 C1_4 39.78(12) . . ?
Mn1_4 Ag1_4 C1_4 140.22(12) 2_657 . ?
C1_4 Ag1_4 C1_4 180.0 2_657 . ?
O2_4 C2_4 Mn1_4 178.3(5) . . ?
O1_4 C1_4 Mn1_4 173.2(5) . . ?
O1_4 C1_4 Ag1_4 117.0(4) . . ?
Mn1_4 C1_4 Ag1_4 69.73(18) . . ?
C2_4 Mn1_4 C1_4 86.0(2) . . ?
C2_4 Mn1_4 Ag1_4 120.45(18) . . ?
C1_4 Mn1_4 Ag1_4 70.49(18) . . ?
C5_5 C1_5 C2_5 108.8(6) . . ?
C5_5 C1_5 H1_5 125.6 . . ?
C2_5 C1_5 H1_5 125.6 . . ?
C1_5 C2_5 C3_5 107.9(6) . . ?
C1_5 C2_5 H2_5 126.1 . . ?
C3_5 C2_5 H2_5 126.1 . . ?
C4_5 C3_5 C2_5 106.9(6) . . ?
C4_5 C3_5 H3_5 126.6 . . ?
C2_5 C3_5 H3_5 126.6 . . ?
C3_5 C4_5 C5_5 110.0(6) . . ?
C3_5 C4_5 H4_5 125.0 . . ?
C5_5 C4_5 H4_5 125.0 . . ?
C1_5 C5_5 C4_5 106.4(6) . . ?
C1_5 C5_5 H5_5 126.8 . . ?
C4_5 C5_5 H5_5 126.8 . . ?
C4_6 C2_6 C3_6 108.9(6) . . ?
C4_6 C2_6 B1_6 110.3(5) . . ?
C3_6 C2_6 B1_6 109.8(5) . . ?
C4_6 C2_6 C5_6 110.9(6) . . ?
C3_6 C2_6 C5_6 106.5(5) . . ?
B1_6 C2_6 C5_6 110.4(5) . . ?
C2_6 C3_6 H3A_6 109.5 . . ?
C2_6 C3_6 H3B_6 109.5 . . ?
H3A_6 C3_6 H3B_6 109.5 . . ?
C2_6 C3_6 H3C_6 109.5 . . ?
H3A_6 C3_6 H3C_6 109.5 . . ?
H3B_6 C3_6 H3C_6 109.5 . . ?
C2_6 C4_6 H4A_6 109.5 . . ?
C2_6 C4_6 H4B_6 109.5 . . ?
H4A_6 C4_6 H4B_6 109.5 . . ?
C2_6 C4_6 H4C_6 109.5 . . ?
H4A_6 C4_6 H4C_6 109.5 . . ?
H4B_6 C4_6 H4C_6 109.5 . . ?
C2_6 C5_6 H5A_6 109.5 . . ?
C2_6 C5_6 H5B_6 109.5 . . ?
H5A_6 C5_6 H5B_6 109.5 . . ?
C2_6 C5_6 H5C_6 109.5 . . ?
H5A_6 C5_6 H5C_6 109.5 . . ?
H5B_6 C5_6 H5C_6 109.5 . . ?
C2_7 C1_7 C6_7 116.4(4) . . ?
C2_7 C1_7 B1 122.3(4) . . ?
C6_7 C1_7 B1 120.7(4) . . ?
C3_7 C2_7 C1_7 121.4(4) . . ?
C3_7 C2_7 H2_7 119.3 . . ?
C1_7 C2_7 H2_7 119.3 . . ?
C4_7 C3_7 C2_7 122.3(4) . . ?
C4_7 C3_7 Cl7_7 118.5(3) . . ?
C2_7 C3_7 Cl7_7 119.2(3) . . ?
C3_7 C4_7 C5_7 116.3(4) . . ?
C3_7 C4_7 H4_7 121.8 . . ?
C5_7 C4_7 H4_7 121.8 . . ?
C6_7 C5_7 C4_7 122.6(4) . . ?
C6_7 C5_7 Cl8_7 119.5(3) . . ?
C4_7 C5_7 Cl8_7 117.9(3) . . ?
C5_7 C6_7 C1_7 121.0(4) . . ?
C5_7 C6_7 H6_7 119.5 . . ?
C1_7 C6_7 H6_7 119.5 . . ?
C2_8 C1_8 C6_8 116.6(4) . . ?
C2_8 C1_8 B1 123.2(4) . . ?
C6_8 C1_8 B1 119.8(4) . . ?
C3_8 C2_8 C1_8 120.7(4) . . ?
C3_8 C2_8 H2_8 119.6 . . ?
C1_8 C2_8 H2_8 119.6 . . ?
C2_8 C3_8 C4_8 122.4(4) . . ?
C2_8 C3_8 Cl7_8 119.9(3) . . ?
C4_8 C3_8 Cl7_8 117.6(3) . . ?
C5_8 C4_8 C3_8 116.7(4) . . ?
C5_8 C4_8 H4_8 121.6 . . ?
C3_8 C4_8 H4_8 121.6 . . ?
C6_8 C5_8 C4_8 121.9(4) . . ?
C6_8 C5_8 Cl8_8 119.3(3) . . ?
C4_8 C5_8 Cl8_8 118.8(3) . . ?
C5_8 C6_8 C1_8 121.6(4) . . ?
C5_8 C6_8 H6_8 119.2 . . ?
C1_8 C6_8 H6_8 119.2 . . ?
C6_9 C1_9 C2_9 116.5(4) . . ?
C6_9 C1_9 B1 121.4(4) . . ?
C2_9 C1_9 B1 121.8(4) . . ?
C3_9 C2_9 C1_9 120.9(4) . . ?
C3_9 C2_9 H2_9 119.6 . . ?
C1_9 C2_9 H2_9 119.6 . . ?
C2_9 C3_9 C4_9 122.6(4) . . ?
C2_9 C3_9 Cl7_9 119.3(3) . . ?
C4_9 C3_9 Cl7_9 118.1(3) . . ?
C5_9 C4_9 C3_9 116.4(4) . . ?
C5_9 C4_9 H4_9 121.8 . . ?
C3_9 C4_9 H4_9 121.8 . . ?
C4_9 C5_9 C6_9 122.7(4) . . ?
C4_9 C5_9 Cl8_9 118.1(3) . . ?
C6_9 C5_9 Cl8_9 119.2(4) . . ?
C5_9 C6_9 C1_9 121.0(4) . . ?
C5_9 C6_9 H6_9 119.5 . . ?
C1_9 C6_9 H6_9 119.5 . . ?
C6_10 C1_10 C2_10 116.7(4) . . ?
C6_10 C1_10 B1 121.7(4) . . ?
C2_10 C1_10 B1 121.3(4) . . ?
C3_10 C2_10 C1_10 121.2(4) . . ?
C3_10 C2_10 H2_10 119.4 . . ?
C1_10 C2_10 H2_10 119.4 . . ?
C4_10 C3_10 C2_10 122.0(4) . . ?
C4_10 C3_10 Cl7_10 119.3(3) . . ?
C2_10 C3_10 Cl7_10 118.6(4) . . ?
C3_10 C4_10 C5_10 117.0(4) . . ?
C3_10 C4_10 H4_10 121.5 . . ?
C5_10 C4_10 H4_10 121.5 . . ?
C6_10 C5_10 C4_10 122.2(4) . . ?
C6_10 C5_10 Cl8_10 119.6(4) . . ?
C4_10 C5_10 Cl8_10 118.2(3) . . ?
C5_10 C6_10 C1_10 121.0(4) . . ?
C5_10 C6_10 H6_10 119.5 . . ?
C1_10 C6_10 H6_10 119.5 . . ?
F1_11 C1_11 C6_11 119.8 . . ?
F1_11 C1_11 C2_11 119.8 . . ?
C6_11 C1_11 C2_11 120.4 . . ?
C3_11 C2_11 C1_11 119.3 . . ?
C3_11 C2_11 H2_11 121.0 . . ?
C1_11 C2_11 H2_11 119.7 . . ?
C2_11 C3_11 C4_11 120.5 . . ?
C2_11 C3_11 H4_11 119.5 . . ?
C4_11 C3_11 H4_11 120.0 . . ?
C3_11 C4_11 C5_11 120.0 . . ?
C3_11 C4_11 H3_11 120.0 . . ?
C5_11 C4_11 H3_11 120.0 . . ?
C6_11 C5_11 C4_11 120.5 . . ?
C6_11 C5_11 H5_11 119.5 . . ?
C4_11 C5_11 H5_11 120.0 . . ?
C5_11 C6_11 C1_11 119.3 . . ?
C5_11 C6_11 H6_11 121.0 . . ?
C1_11 C6_11 H6_11 119.7 . . ?

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
Ag1_1 C1_1 Mn1_1 C2_1 -126.6(2) . . . . ?
C5_2 C1_2 C2_2 C3_2 1.2(6) . . . . ?
C1_2 C2_2 C3_2 C4_2 -1.2(6) . . . . ?
C2_2 C3_2 C4_2 C5_2 0.9(6) . . . . ?
C3_2 C4_2 C5_2 C1_2 -0.2(6) . . . . ?
C2_2 C1_2 C5_2 C4_2 -0.6(6) . . . . ?
Ag1_4 C1_4 Mn1_4 C2_4 -124.3(2) . . . . ?
C5_5 C1_5 C2_5 C3_5 0.9(7) . . . . ?
C1_5 C2_5 C3_5 C4_5 -0.8(7) . . . . ?
C2_5 C3_5 C4_5 C5_5 0.5(7) . . . . ?
C2_5 C1_5 C5_5 C4_5 -0.5(6) . . . . ?
C3_5 C4_5 C5_5 C1_5 0.0(7) . . . . ?
C6_7 C1_7 C2_7 C3_7 0.0(6) . . . . ?
B1 C1_7 C2_7 C3_7 172.0(4) . . . . ?
C1_7 C2_7 C3_7 C4_7 -0.1(6) . . . . ?
C1_7 C2_7 C3_7 Cl7_7 -179.7(3) . . . . ?
C2_7 C3_7 C4_7 C5_7 0.0(6) . . . . ?
Cl7_7 C3_7 C4_7 C5_7 179.5(3) . . . . ?
C3_7 C4_7 C5_7 C6_7 0.3(6) . . . . ?
C3_7 C4_7 C5_7 Cl8_7 179.4(3) . . . . ?
C4_7 C5_7 C6_7 C1_7 -0.4(6) . . . . ?
Cl8_7 C5_7 C6_7 C1_7 -179.5(3) . . . . ?
C2_7 C1_7 C6_7 C5_7 0.3(6) . . . . ?
B1 C1_7 C6_7 C5_7 -171.8(4) . . . . ?
C6_8 C1_8 C2_8 C3_8 -0.4(6) . . . . ?
B1 C1_8 C2_8 C3_8 -174.1(4) . . . . ?
C1_8 C2_8 C3_8 C4_8 -0.9(6) . . . . ?
C1_8 C2_8 C3_8 Cl7_8 -179.4(3) . . . . ?
C2_8 C3_8 C4_8 C5_8 1.5(6) . . . . ?
Cl7_8 C3_8 C4_8 C5_8 180.0(3) . . . . ?
C3_8 C4_8 C5_8 C6_8 -0.8(6) . . . . ?
C3_8 C4_8 C5_8 Cl8_8 179.0(3) . . . . ?
C4_8 C5_8 C6_8 C1_8 -0.5(6) . . . . ?
Cl8_8 C5_8 C6_8 C1_8 179.7(3) . . . . ?
C2_8 C1_8 C6_8 C5_8 1.1(6) . . . . ?
B1 C1_8 C6_8 C5_8 175.0(4) . . . . ?
C6_9 C1_9 C2_9 C3_9 1.3(6) . . . . ?
B1 C1_9 C2_9 C3_9 175.3(4) . . . . ?
C1_9 C2_9 C3_9 C4_9 0.3(6) . . . . ?
C1_9 C2_9 C3_9 Cl7_9 179.3(3) . . . . ?
C2_9 C3_9 C4_9 C5_9 -1.6(6) . . . . ?
Cl7_9 C3_9 C4_9 C5_9 179.4(3) . . . . ?
C3_9 C4_9 C5_9 C6_9 1.4(6) . . . . ?
C3_9 C4_9 C5_9 Cl8_9 -178.9(3) . . . . ?
C4_9 C5_9 C6_9 C1_9 0.2(6) . . . . ?
Cl8_9 C5_9 C6_9 C1_9 -179.6(3) . . . . ?
C2_9 C1_9 C6_9 C5_9 -1.5(6) . . . . ?
B1 C1_9 C6_9 C5_9 -175.6(4) . . . . ?
C6_10 C1_10 C2_10 C3_10 -0.6(6) . . . . ?
B1 C1_10 C2_10 C3_10 -174.1(4) . . . . ?
C1_10 C2_10 C3_10 C4_10 -0.4(7) . . . . ?
C1_10 C2_10 C3_10 Cl7_10 180.0(3) . . . . ?
C2_10 C3_10 C4_10 C5_10 0.7(6) . . . . ?
Cl7_10 C3_10 C4_10 C5_10 -179.6(3) . . . . ?
C3_10 C4_10 C5_10 C6_10 -0.1(7) . . . . ?
C3_10 C4_10 C5_10 Cl8_10 -179.7(3) . . . . ?
C4_10 C5_10 C6_10 C1_10 -0.9(7) . . . . ?
Cl8_10 C5_10 C6_10 C1_10 178.7(3) . . . . ?
C2_10 C1_10 C6_10 C5_10 1.2(6) . . . . ?
B1 C1_10 C6_10 C5_10 174.7(4) . . . . ?
F1_11 C1_11 C2_11 C3_11 180.0 . . . . ?
C6_11 C1_11 C2_11 C3_11 0.0 . . . . ?
C1_11 C2_11 C3_11 C4_11 0.0 . . . . ?
C2_11 C3_11 C4_11 C5_11 0.0 . . . . ?
C3_11 C4_11 C5_11 C6_11 0.0 . . . . ?
C4_11 C5_11 C6_11 C1_11 0.0 . . . . ?
F1_11 C1_11 C6_11 C5_11 180.0 . . . . ?
C2_11 C1_11 C6_11 C5_11 0.0 . . . . ?

_refine_diff_density_max         2.989
_refine_diff_density_min         -1.745
_refine_diff_density_rms         0.139

_shelxl_version_number           2014/6

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_9_staggered
_database_code_depnum_ccdc_archive 'CCDC 1033289'
_audit_update_record             
;
2014-11-07 deposited with the CCDC.
2015-03-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        09_staggered
_chemical_name_common            ?
_chemical_formula_moiety         'C24 H12 B Cl8, C22 H28 Ag B2 Mn2 O4, C7 H8'

_chemical_formula_sum            'C53 H48 Ag B3 Cl8 Mn2 O4'
_chemical_formula_weight         1282.69

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 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.184(4)
_cell_length_b                   36.556(15)
_cell_length_c                   13.609(4)
_cell_angle_alpha                90
_cell_angle_beta                 93.434(10)
_cell_angle_gamma                90
_cell_volume                     5554(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9663
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      27.49

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_F_000             2584
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.175
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.015
_exptl_absorpt_coefficient_mu    1.225
_shelx_estimated_absorpt_T_min   0.814
_shelx_estimated_absorpt_T_max   0.982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5726
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'Sadabs 2014/4 (Bruker 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ImS
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            101363
_diffrn_reflns_av_unetI/netI     0.0531
_diffrn_reflns_av_R_equivalents  0.0743
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.228
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.966
_reflns_number_total             10554
_reflns_number_gt                8840
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. 8.18C (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. 8.18C (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2012)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_refine_special_details          
;
This compound has crystallized as thin plates (less than 0.015 ). In polarized 
light they showed non-homogenous color which could point on twining. Indeed the 
refinement very high values of K for the low intense reflexes 
(K = Mean[Fo2] / Mean[Fc2]), what usually indicates twining or split crystal. 
The attempts to indicate additional domain were inconclusive. For that reason 
we used standard non-twin integration procedure. All reported restrains were 
used on atoms belonging to triple-disordered solvent molecule (toluene).
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+60.1885P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   iterative
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10554
_refine_ls_number_parameters     730
_refine_ls_number_restraints     706
_refine_ls_R_factor_all          0.1203
_refine_ls_R_factor_gt           0.0977
_refine_ls_wR_factor_ref         0.1631
_refine_ls_wR_factor_gt          0.1545
_refine_ls_goodness_of_fit_ref   1.211
_refine_ls_restrained_S_all      1.171
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1_1 Ag 0.87328(5) 0.61119(2) 0.57523(4) 0.02766(16) Uani 1 1 d . . . . .
O1_1 O 0.5834(5) 0.69430(18) 0.4278(5) 0.0477(16) Uani 1 1 d . . . . .
C2_1 C 0.7253(7) 0.6601(2) 0.6377(6) 0.035(2) Uani 1 1 d . . . . .
O2_1 O 0.6687(5) 0.65012(17) 0.7000(4) 0.0431(15) Uani 1 1 d . . . . .
Mn2_1 Mn 0.98294(10) 0.55703(3) 0.67353(8) 0.0255(3) Uani 1 1 d . . . . .
C3_1 C 0.9849(7) 0.5121(3) 0.6269(6) 0.037(2) Uani 1 1 d . . . . .
O3_1 O 0.9856(6) 0.48180(19) 0.6003(5) 0.0510(17) Uani 1 1 d . . . . .
C4_1 C 1.0772(8) 0.5724(3) 0.5784(6) 0.037(2) Uani 1 1 d . . . . .
O4_1 O 1.1441(5) 0.5809(2) 0.5210(5) 0.0537(18) Uani 1 1 d . . . . .
C1_1 C 0.6740(8) 0.6886(2) 0.4717(6) 0.038(2) Uani 1 1 d . . . . .
Mn1_1 Mn 0.80952(10) 0.68005(3) 0.54066(9) 0.0277(3) Uani 1 1 d . . . . .
C1_2 C 0.9661(8) 0.6945(3) 0.6281(8) 0.049(3) Uani 1 1 d . . . . .
H1_2 H 1.0022 0.6788 0.6769 0.059 Uiso 1 1 calc R U . . .
C2_2 C 0.8796(9) 0.7209(3) 0.6436(7) 0.050(3) Uani 1 1 d . . . . .
H2_2 H 0.8476 0.7265 0.7049 0.059 Uiso 1 1 calc R U . . .
C3_2 C 0.8483(9) 0.7374(3) 0.5551(9) 0.054(3) Uani 1 1 d . . . . .
H3_2 H 0.7902 0.7562 0.5451 0.065 Uiso 1 1 calc R U . . .
C4_2 C 0.9156(10) 0.7222(3) 0.4822(8) 0.057(3) Uani 1 1 d . . . . .
H4_2 H 0.9117 0.7287 0.4146 0.069 Uiso 1 1 calc R U . . .
C5_2 C 0.9912(8) 0.6949(3) 0.5280(9) 0.054(3) Uani 1 1 d . . . . .
H5_2 H 1.0474 0.6800 0.4970 0.065 Uiso 1 1 calc R U . . .
B1_3 B 0.8239(8) 0.6479(3) 0.4372(7) 0.030(2) Uani 1 1 d . . . . .
C2_3 C 0.8343(8) 0.6317(2) 0.3334(6) 0.0342(19) Uani 1 1 d . . . . .
C3_3 C 0.9092(11) 0.5973(3) 0.3360(7) 0.072(4) Uani 1 1 d . . . . .
H3A_3 H 0.9905 0.6030 0.3624 0.109 Uiso 1 1 calc R U . . .
H3B_3 H 0.9124 0.5875 0.2692 0.109 Uiso 1 1 calc R U . . .
H3C_3 H 0.8733 0.5791 0.3781 0.109 Uiso 1 1 calc R U . . .
C4_3 C 0.8909(11) 0.6607(3) 0.2698(8) 0.072(4) Uani 1 1 d . . . . .
H4A_3 H 0.8410 0.6828 0.2676 0.108 Uiso 1 1 calc R U . . .
H4B_3 H 0.8968 0.6512 0.2029 0.108 Uiso 1 1 calc R U . . .
H4C_3 H 0.9711 0.6667 0.2981 0.108 Uiso 1 1 calc R U . . .
C5_3 C 0.7090(9) 0.6230(3) 0.2881(7) 0.057(3) Uani 1 1 d . . . . .
H5A_3 H 0.6702 0.6051 0.3296 0.085 Uiso 1 1 calc R U . . .
H5B_3 H 0.7154 0.6128 0.2221 0.085 Uiso 1 1 calc R U . . .
H5C_3 H 0.6611 0.6455 0.2838 0.085 Uiso 1 1 calc R U . . .
C1_4 C 0.9819(11) 0.5966(3) 0.7898(6) 0.053(3) Uani 1 1 d . . . . .
H1_4 H 0.9549 0.6211 0.7813 0.063 Uiso 1 1 calc R U . . .
C2_4 C 1.0984(9) 0.5848(3) 0.7818(6) 0.042(2) Uani 1 1 d . . . . .
H2_4 H 1.1645 0.5996 0.7666 0.050 Uiso 1 1 calc R U . . .
C3_4 C 1.1017(7) 0.5471(3) 0.8002(6) 0.038(2) Uani 1 1 d . . . . .
H3_4 H 1.1705 0.5318 0.7997 0.045 Uiso 1 1 calc R U . . .
C4_4 C 0.9853(8) 0.5358(2) 0.8195(5) 0.037(2) Uani 1 1 d . . . . .
H4_4 H 0.9617 0.5116 0.8348 0.044 Uiso 1 1 calc R U . . .
C5_4 C 0.9098(9) 0.5666(3) 0.8123(6) 0.046(2) Uani 1 1 d . . . . .
H5_4 H 0.8262 0.5670 0.8210 0.056 Uiso 1 1 calc R U . . .
B1_5 B 0.8295(9) 0.5513(2) 0.6160(6) 0.027(2) Uani 1 1 d . . . . .
C2_5 C 0.7048(7) 0.5355(2) 0.5878(6) 0.0317(19) Uani 1 1 d . . . . .
C3_5 C 0.6876(9) 0.5008(3) 0.6455(9) 0.072(4) Uani 1 1 d . . . . .
H3A_5 H 0.7473 0.4826 0.6281 0.108 Uiso 1 1 calc R U . . .
H3B_5 H 0.6070 0.4911 0.6297 0.108 Uiso 1 1 calc R U . . .
H3C_5 H 0.6974 0.5061 0.7161 0.108 Uiso 1 1 calc R U . . .
C4_5 C 0.6908(12) 0.5261(5) 0.4800(9) 0.108(6) Uani 1 1 d . . . . .
H4A_5 H 0.7050 0.5480 0.4409 0.162 Uiso 1 1 calc R U . . .
H4B_5 H 0.6095 0.5171 0.4641 0.162 Uiso 1 1 calc R U . . .
H4C_5 H 0.7489 0.5072 0.4649 0.162 Uiso 1 1 calc R U . . .
C5_5 C 0.6080(10) 0.5621(3) 0.6147(15) 0.125(7) Uani 1 1 d . . . . .
H5A_5 H 0.6236 0.5702 0.6829 0.187 Uiso 1 1 calc R U . . .
H5B_5 H 0.5297 0.5500 0.6080 0.187 Uiso 1 1 calc R U . . .
H5C_5 H 0.6080 0.5833 0.5707 0.187 Uiso 1 1 calc R U . . .
B1 B 0.9577(8) 0.8878(2) 0.4706(5) 0.0223(18) Uani 1 1 d . . . . .
C1_6 C 0.8694(7) 0.89733(19) 0.5590(5) 0.0229(16) Uani 1 1 d . . . . .
C2_6 C 0.9139(7) 0.89878(19) 0.6581(5) 0.0237(16) Uani 1 1 d . . . . .
H2_6 H 0.9955 0.8929 0.6741 0.028 Uiso 1 1 calc R U . . .
C3_6 C 0.8409(7) 0.9086(2) 0.7328(5) 0.0266(17) Uani 1 1 d . . . . .
C4_6 C 0.7223(8) 0.9183(2) 0.7125(6) 0.0310(19) Uani 1 1 d . . . . .
H4_6 H 0.6720 0.9249 0.7634 0.037 Uiso 1 1 calc R U . . .
C5_6 C 0.6805(7) 0.9178(2) 0.6156(5) 0.0276(18) Uani 1 1 d . . . . .
C6_6 C 0.7501(6) 0.90759(19) 0.5405(5) 0.0202(15) Uani 1 1 d . . . . .
H6_6 H 0.7163 0.9075 0.4748 0.024 Uiso 1 1 calc R U . . .
Cl7_6 Cl 0.8977(2) 0.90766(7) 0.85516(14) 0.0420(5) Uani 1 1 d . . . . .
Cl8_6 Cl 0.53160(18) 0.93121(6) 0.58634(15) 0.0360(5) Uani 1 1 d . . . . .
C1_7 C 1.0106(6) 0.92729(18) 0.4371(5) 0.0178(15) Uani 1 1 d . . . . .
C2_7 C 1.1196(6) 0.94119(19) 0.4778(5) 0.0187(15) Uani 1 1 d . . . . .
H2_7 H 1.1687 0.9262 0.5206 0.022 Uiso 1 1 calc R U . . .
C3_7 C 1.1568(6) 0.9762(2) 0.4567(5) 0.0221(16) Uani 1 1 d . . . . .
C4_7 C 1.0897(7) 0.9996(2) 0.3960(5) 0.0220(16) Uani 1 1 d . . . . .
H4_7 H 1.1154 1.0237 0.3829 0.026 Uiso 1 1 calc R U . . .
C5_7 C 0.9833(7) 0.9857(2) 0.3554(5) 0.0238(16) Uani 1 1 d . . . . .
C6_7 C 0.9434(6) 0.95100(19) 0.3751(5) 0.0198(15) Uani 1 1 d . . . . .
H6_7 H 0.8687 0.9430 0.3459 0.024 Uiso 1 1 calc R U . . .
Cl7_7 Cl 1.29404(16) 0.99185(5) 0.50852(14) 0.0302(4) Uani 1 1 d . . . . .
Cl8_7 Cl 0.89407(17) 1.01428(5) 0.27650(14) 0.0306(4) Uani 1 1 d . . . . .
C1_8 C 0.8807(6) 0.86664(19) 0.3796(5) 0.0192(15) Uani 1 1 d . . . . .
C2_8 C 0.9033(7) 0.8706(2) 0.2803(5) 0.0237(16) Uani 1 1 d . . . . .
H2_8 H 0.9579 0.8888 0.2611 0.028 Uiso 1 1 calc R U . . .
C3_8 C 0.8464(7) 0.8482(2) 0.2094(5) 0.0279(18) Uani 1 1 d . . . . .
C4_8 C 0.7655(7) 0.8216(2) 0.2322(5) 0.0290(18) Uani 1 1 d . . . . .
H4_8 H 0.7266 0.8067 0.1829 0.035 Uiso 1 1 calc R U . . .
C5_8 C 0.7437(7) 0.8177(2) 0.3309(5) 0.0247(17) Uani 1 1 d . . . . .
C6_8 C 0.7991(7) 0.83928(19) 0.4027(5) 0.0227(16) Uani 1 1 d . . . . .
H6_8 H 0.7817 0.8356 0.4694 0.027 Uiso 1 1 calc R U . . .
Cl7_8 Cl 0.8767(2) 0.85429(6) 0.08579(14) 0.0425(5) Uani 1 1 d . . . . .
Cl8_8 Cl 0.64314(19) 0.78411(6) 0.36566(16) 0.0379(5) Uani 1 1 d . . . . .
C1_9 C 1.0625(7) 0.8577(2) 0.5016(5) 0.0235(17) Uani 1 1 d . . . . .
C2_9 C 1.1648(7) 0.8548(2) 0.4489(5) 0.0292(18) Uani 1 1 d . . . . .
H2_9 H 1.1769 0.8717 0.3975 0.035 Uiso 1 1 calc R U . . .
C3_9 C 1.2486(7) 0.8280(2) 0.4694(6) 0.034(2) Uani 1 1 d . . . . .
C4_9 C 1.2357(8) 0.8024(2) 0.5410(6) 0.035(2) Uani 1 1 d . . . . .
H4_9 H 1.2937 0.7837 0.5538 0.043 Uiso 1 1 calc R U . . .
C5_9 C 1.1351(7) 0.8049(2) 0.5936(6) 0.0307(19) Uani 1 1 d . . . . .
C6_9 C 1.0477(7) 0.8311(2) 0.5736(5) 0.0268(17) Uani 1 1 d . . . . .
H6_9 H 0.9771 0.8311 0.6092 0.032 Uiso 1 1 calc R U . . .
Cl7_9 Cl 1.3758(2) 0.82412(7) 0.40207(19) 0.0569(7) Uani 1 1 d . . . . .
Cl8_9 Cl 1.1185(2) 0.77432(6) 0.69023(16) 0.0417(5) Uani 1 1 d . . . . .
C1_10 C 1.0970(8) 0.7373(2) 0.2259(7) 0.0495(17) Uani 0.520(8) 1 d G U P A 1
C2_10 C 1.1621(11) 0.7435(3) 0.3154(7) 0.0498(17) Uani 0.520(8) 1 d G U P A 1
H2_10 H 1.1433 0.7638 0.3550 0.060 Uiso 0.520(8) 1 d G U P A 1
C3_10 C 1.2548(10) 0.7198(3) 0.3464(8) 0.0505(18) Uani 0.520(8) 1 d G U P A 1
H3_10 H 1.2990 0.7240 0.4070 0.061 Uiso 0.520(8) 1 d G U P A 1
C4_10 C 1.2825(9) 0.6898(3) 0.2879(9) 0.0498(19) Uani 0.520(8) 1 d G U P A 1
H4_10 H 1.3455 0.6737 0.3090 0.060 Uiso 0.520(8) 1 d G U P A 1
C5_10 C 1.2175(11) 0.6836(3) 0.1985(9) 0.0488(18) Uani 0.520(8) 1 d G U P A 1
H5_10 H 1.2363 0.6633 0.1589 0.059 Uiso 0.520(8) 1 d G U P A 1
C6_10 C 1.1247(10) 0.7074(3) 0.1675(7) 0.0487(17) Uani 0.520(8) 1 d G U P A 1
H6_10 H 1.0806 0.7032 0.1069 0.058 Uiso 0.520(8) 1 d G U P A 1
C7_10 C 0.9963(11) 0.7631(4) 0.1923(11) 0.053(2) Uani 0.520(8) 1 d G U P A 1
H7A_10 H 1.0066 0.7708 0.1246 0.079 Uiso 0.520(8) 1 d G U P A 1
H7B_10 H 0.9977 0.7846 0.2352 0.079 Uiso 0.520(8) 1 d G U P A 1
H7C_10 H 0.9195 0.7505 0.1955 0.079 Uiso 0.520(8) 1 d G U P A 1
C1_11 C 1.1945(15) 0.7118(4) 0.2740(12) 0.0495(17) Uani 0.302(10) 1 d G U P B 2
C2_11 C 1.1536(19) 0.7015(5) 0.1789(13) 0.0491(18) Uani 0.302(10) 1 d G U P B 2
H2_11 H 1.1835 0.6799 0.1503 0.059 Uiso 0.302(10) 1 d G U P B 2
C3_11 C 1.069(2) 0.7229(7) 0.1260(12) 0.0494(18) Uani 0.302(10) 1 d G U P B 2
H3_11 H 1.0409 0.7159 0.0615 0.059 Uiso 0.302(10) 1 d G U P B 2
C4_11 C 1.0246(18) 0.7547(6) 0.1682(15) 0.050(2) Uani 0.302(10) 1 d G U P B 2
H4_11 H 0.9670 0.7693 0.1322 0.060 Uiso 0.302(10) 1 d G U P B 2
C5_11 C 1.066(2) 0.7650(5) 0.2633(16) 0.0500(19) Uani 0.302(10) 1 d G U P B 2
H5_11 H 1.0356 0.7866 0.2919 0.060 Uiso 0.302(10) 1 d G U P B 2
C6_11 C 1.1505(19) 0.7435(5) 0.3162(12) 0.0497(18) Uani 0.302(10) 1 d G U P B 2
H6_11 H 1.1782 0.7505 0.3807 0.060 Uiso 0.302(10) 1 d G U P B 2
C7_11 C 1.287(2) 0.6884(7) 0.3315(18) 0.050(3) Uani 0.302(10) 1 d G U P B 2
H7A_11 H 1.3134 0.7011 0.3923 0.075 Uiso 0.302(10) 1 d G U P B 2
H7B_11 H 1.3552 0.6843 0.2917 0.075 Uiso 0.302(10) 1 d G U P B 2
H7C_11 H 1.2510 0.6649 0.3475 0.075 Uiso 0.302(10) 1 d G U P B 2
C1_12 C 1.200(3) 0.7157(8) 0.2877(19) 0.0495(17) Uani 0.178(10) 1 d G U P C 3
C2_12 C 1.138(3) 0.7489(8) 0.290(2) 0.0496(18) Uani 0.178(10) 1 d G U P C 3
H2_12 H 1.1520 0.7670 0.3522 0.060 Uiso 0.178(10) 1 d G U P C 3
C3_12 C 1.057(3) 0.7585(9) 0.212(3) 0.0498(18) Uani 0.178(10) 1 d G U P C 3
H3_12 H 1.0089 0.7841 0.2135 0.060 Uiso 0.178(10) 1 d G U P C 3
C4_12 C 1.038(3) 0.7350(11) 0.131(2) 0.0495(19) Uani 0.178(10) 1 d G U P C 3
H4_12 H 0.9762 0.7424 0.0707 0.059 Uiso 0.178(10) 1 d G U P C 3
C5_12 C 1.101(4) 0.7018(10) 0.129(2) 0.0492(19) Uani 0.178(10) 1 d G U P C 3
H5_12 H 1.0865 0.6836 0.0666 0.059 Uiso 0.178(10) 1 d G U P C 3
C6_12 C 1.182(3) 0.6921(8) 0.207(2) 0.0493(18) Uani 0.178(10) 1 d G U P C 3
H6_12 H 1.2296 0.6666 0.2052 0.059 Uiso 0.178(10) 1 d G U P C 3
C7_12 C 1.288(4) 0.7052(12) 0.373(3) 0.051(3) Uani 0.178(10) 1 d G U P C 3
H7A_12 H 1.2901 0.7268 0.4281 0.076 Uiso 0.178(10) 1 d G U P C 3
H7B_12 H 1.2591 0.6797 0.4052 0.076 Uiso 0.178(10) 1 d G U P C 3
H7C_12 H 1.3768 0.7017 0.3456 0.076 Uiso 0.178(10) 1 d G U P C 3


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Ag1_1 C2_1 2.612(9) . ?
Ag1_1 Mn2_1 2.6490(14) . ?
Ag1_1 Mn1_1 2.6507(17) . ?
Ag1_1 C4_1 2.684(9) . ?
O1_1 C1_1 1.164(10) . ?
C2_1 O2_1 1.148(10) . ?
C2_1 Mn1_1 1.820(9) . ?
Mn2_1 C3_1 1.762(10) . ?
Mn2_1 C4_1 1.807(9) . ?
C3_1 O3_1 1.164(10) . ?
C4_1 O4_1 1.156(10) . ?
C1_1 Mn1_1 1.762(9) . ?
C1_2 C2_2 1.390(14) . ?
C1_2 C5_2 1.407(14) . ?
C1_2 H1_2 0.9500 . ?
C2_2 C3_2 1.374(14) . ?
C2_2 H2_2 0.9500 . ?
C3_2 C4_2 1.397(15) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.425(15) . ?
C4_2 H4_2 0.9500 . ?
C5_2 H5_2 0.9500 . ?
B1_3 C2_3 1.542(13) . ?
C2_3 C3_3 1.509(13) . ?
C2_3 C4_3 1.528(13) . ?
C2_3 C5_3 1.531(12) . ?
C3_3 H3A_3 0.9800 . ?
C3_3 H3B_3 0.9800 . ?
C3_3 H3C_3 0.9800 . ?
C4_3 H4A_3 0.9800 . ?
C4_3 H4B_3 0.9800 . ?
C4_3 H4C_3 0.9800 . ?
C5_3 H5A_3 0.9800 . ?
C5_3 H5B_3 0.9800 . ?
C5_3 H5C_3 0.9800 . ?
C1_4 C2_4 1.383(14) . ?
C1_4 C5_4 1.405(14) . ?
C1_4 H1_4 0.9500 . ?
C2_4 C3_4 1.401(12) . ?
C2_4 H2_4 0.9500 . ?
C3_4 C4_4 1.405(12) . ?
C3_4 H3_4 0.9500 . ?
C4_4 C5_4 1.407(12) . ?
C4_4 H4_4 0.9500 . ?
C5_4 H5_4 0.9500 . ?
B1_5 C2_5 1.536(12) . ?
C2_5 C4_5 1.505(14) . ?
C2_5 C3_5 1.509(13) . ?
C2_5 C5_5 1.517(14) . ?
C3_5 H3A_5 0.9800 . ?
C3_5 H3B_5 0.9800 . ?
C3_5 H3C_5 0.9800 . ?
C4_5 H4A_5 0.9800 . ?
C4_5 H4B_5 0.9800 . ?
C4_5 H4C_5 0.9800 . ?
C5_5 H5A_5 0.9800 . ?
C5_5 H5B_5 0.9800 . ?
C5_5 H5C_5 0.9800 . ?
B1 C1_7 1.636(11) . ?
B1 C1_6 1.639(10) . ?
B1 C1_9 1.645(11) . ?
B1 C1_8 1.656(11) . ?
C1_6 C6_6 1.395(10) . ?
C1_6 C2_6 1.410(9) . ?
C2_6 C3_6 1.389(10) . ?
C2_6 H2_6 0.9500 . ?
C3_6 C4_6 1.385(11) . ?
C3_6 Cl7_6 1.746(7) . ?
C4_6 C5_6 1.372(10) . ?
C4_6 H4_6 0.9500 . ?
C5_6 C6_6 1.372(10) . ?
C5_6 Cl8_6 1.759(8) . ?
C6_6 H6_6 0.9500 . ?
C1_7 C6_7 1.398(9) . ?
C1_7 C2_7 1.403(10) . ?
C2_7 C3_7 1.380(10) . ?
C2_7 H2_7 0.9500 . ?
C3_7 C4_7 1.380(10) . ?
C3_7 Cl7_7 1.747(7) . ?
C4_7 C5_7 1.378(10) . ?
C4_7 H4_7 0.9500 . ?
C5_7 C6_7 1.378(10) . ?
C5_7 Cl8_7 1.764(7) . ?
C6_7 H6_7 0.9500 . ?
C1_8 C2_8 1.397(10) . ?
C1_8 C6_8 1.403(10) . ?
C2_8 C3_8 1.391(10) . ?
C2_8 H2_8 0.9500 . ?
C3_8 C4_8 1.376(11) . ?
C3_8 Cl7_8 1.750(7) . ?
C4_8 C5_8 1.387(10) . ?
C4_8 H4_8 0.9500 . ?
C5_8 C6_8 1.373(10) . ?
C5_8 Cl8_8 1.750(8) . ?
C6_8 H6_8 0.9500 . ?
C1_9 C2_9 1.390(11) . ?
C1_9 C6_9 1.396(10) . ?
C2_9 C3_9 1.372(11) . ?
C2_9 H2_9 0.9500 . ?
C3_9 C4_9 1.365(11) . ?
C3_9 Cl7_9 1.743(8) . ?
C4_9 C5_9 1.373(12) . ?
C4_9 H4_9 0.9500 . ?
C5_9 C6_9 1.385(11) . ?
C5_9 Cl8_9 1.744(8) . ?
C6_9 H6_9 0.9500 . ?
C1_10 C6_10 1.3981 . ?
C1_10 C2_10 1.3984 . ?
C1_10 C7_10 1.5179 . ?
C2_10 C3_10 1.3981 . ?
C2_10 H2_10 0.9487 . ?
C3_10 C4_10 1.3981 . ?
C3_10 H3_10 0.9489 . ?
C4_10 C5_10 1.3983 . ?
C4_10 H4_10 0.9488 . ?
C5_10 C6_10 1.3981 . ?
C5_10 H5_10 0.9487 . ?
C6_10 H6_10 0.9489 . ?
C7_10 H7A_10 0.9777 . ?
C7_10 H7B_10 0.9791 . ?
C7_10 H7C_10 0.9775 . ?
C1_11 C6_11 1.3982 . ?
C1_11 C2_11 1.3982 . ?
C1_11 C7_11 1.5183 . ?
C2_11 C3_11 1.3984 . ?
C2_11 H2_11 0.9488 . ?
C3_11 C4_11 1.3982 . ?
C3_11 H3_11 0.9488 . ?
C4_11 C5_11 1.3981 . ?
C4_11 H4_11 0.9489 . ?
C5_11 C6_11 1.3984 . ?
C5_11 H5_11 0.9488 . ?
C6_11 H6_11 0.9488 . ?
C7_11 H7A_11 0.9789 . ?
C7_11 H7B_11 0.9762 . ?
C7_11 H7C_11 0.9788 . ?
C1_12 C6_12 1.4000 . ?
C1_12 C2_12 1.4000 . ?
C1_12 C7_12 1.5200 . ?
C2_12 C3_12 1.4000 . ?
C2_12 H2_12 1.0800 . ?
C3_12 C4_12 1.4000 . ?
C3_12 H3_12 1.0800 . ?
C4_12 C5_12 1.4001 . ?
C4_12 H4_12 1.0800 . ?
C5_12 C6_12 1.4000 . ?
C5_12 H5_12 1.0800 . ?
C6_12 H6_12 1.0800 . ?
C7_12 H7A_12 1.0900 . ?
C7_12 H7B_12 1.0900 . ?
C7_12 H7C_12 1.0900 . ?

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
C2_1 Ag1_1 Mn2_1 129.1(2) . . ?
C2_1 Ag1_1 Mn1_1 40.4(2) . . ?
Mn2_1 Ag1_1 Mn1_1 155.63(4) . . ?
C2_1 Ag1_1 C4_1 155.6(3) . . ?
Mn2_1 Ag1_1 C4_1 39.61(19) . . ?
Mn1_1 Ag1_1 C4_1 136.4(2) . . ?
O2_1 C2_1 Mn1_1 174.8(8) . . ?
O2_1 C2_1 Ag1_1 114.3(6) . . ?
Mn1_1 C2_1 Ag1_1 70.9(3) . . ?
C3_1 Mn2_1 C4_1 90.7(4) . . ?
C3_1 Mn2_1 Ag1_1 122.0(3) . . ?
C4_1 Mn2_1 Ag1_1 71.2(3) . . ?
O3_1 C3_1 Mn2_1 177.0(8) . . ?
O4_1 C4_1 Mn2_1 175.2(8) . . ?
O4_1 C4_1 Ag1_1 115.4(7) . . ?
Mn2_1 C4_1 Ag1_1 69.1(3) . . ?
O1_1 C1_1 Mn1_1 178.7(8) . . ?
C1_1 Mn1_1 C2_1 89.5(4) . . ?
C1_1 Mn1_1 Ag1_1 118.4(3) . . ?
C2_1 Mn1_1 Ag1_1 68.6(3) . . ?
C2_2 C1_2 C5_2 108.7(9) . . ?
C2_2 C1_2 H1_2 125.7 . . ?
C5_2 C1_2 H1_2 125.7 . . ?
C3_2 C2_2 C1_2 108.4(9) . . ?
C3_2 C2_2 H2_2 125.8 . . ?
C1_2 C2_2 H2_2 125.8 . . ?
C2_2 C3_2 C4_2 109.0(9) . . ?
C2_2 C3_2 H3_2 125.5 . . ?
C4_2 C3_2 H3_2 125.5 . . ?
C3_2 C4_2 C5_2 107.4(9) . . ?
C3_2 C4_2 H4_2 126.3 . . ?
C5_2 C4_2 H4_2 126.3 . . ?
C1_2 C5_2 C4_2 106.5(9) . . ?
C1_2 C5_2 H5_2 126.8 . . ?
C4_2 C5_2 H5_2 126.8 . . ?
C3_3 C2_3 C4_3 110.0(9) . . ?
C3_3 C2_3 C5_3 109.2(8) . . ?
C4_3 C2_3 C5_3 108.5(8) . . ?
C3_3 C2_3 B1_3 111.7(7) . . ?
C4_3 C2_3 B1_3 108.0(7) . . ?
C5_3 C2_3 B1_3 109.3(7) . . ?
C2_3 C3_3 H3A_3 109.5 . . ?
C2_3 C3_3 H3B_3 109.5 . . ?
H3A_3 C3_3 H3B_3 109.5 . . ?
C2_3 C3_3 H3C_3 109.5 . . ?
H3A_3 C3_3 H3C_3 109.5 . . ?
H3B_3 C3_3 H3C_3 109.5 . . ?
C2_3 C4_3 H4A_3 109.5 . . ?
C2_3 C4_3 H4B_3 109.5 . . ?
H4A_3 C4_3 H4B_3 109.5 . . ?
C2_3 C4_3 H4C_3 109.5 . . ?
H4A_3 C4_3 H4C_3 109.5 . . ?
H4B_3 C4_3 H4C_3 109.5 . . ?
C2_3 C5_3 H5A_3 109.5 . . ?
C2_3 C5_3 H5B_3 109.5 . . ?
H5A_3 C5_3 H5B_3 109.5 . . ?
C2_3 C5_3 H5C_3 109.5 . . ?
H5A_3 C5_3 H5C_3 109.5 . . ?
H5B_3 C5_3 H5C_3 109.5 . . ?
C2_4 C1_4 C5_4 109.2(8) . . ?
C2_4 C1_4 H1_4 125.4 . . ?
C5_4 C1_4 H1_4 125.4 . . ?
C1_4 C2_4 C3_4 108.0(9) . . ?
C1_4 C2_4 H2_4 126.0 . . ?
C3_4 C2_4 H2_4 126.0 . . ?
C2_4 C3_4 C4_4 107.9(8) . . ?
C2_4 C3_4 H3_4 126.1 . . ?
C4_4 C3_4 H3_4 126.1 . . ?
C3_4 C4_4 C5_4 108.1(8) . . ?
C3_4 C4_4 H4_4 125.9 . . ?
C5_4 C4_4 H4_4 125.9 . . ?
C1_4 C5_4 C4_4 106.9(8) . . ?
C1_4 C5_4 H5_4 126.6 . . ?
C4_4 C5_4 H5_4 126.6 . . ?
C4_5 C2_5 C3_5 107.9(9) . . ?
C4_5 C2_5 C5_5 110.3(11) . . ?
C3_5 C2_5 C5_5 107.3(10) . . ?
C4_5 C2_5 B1_5 111.6(7) . . ?
C3_5 C2_5 B1_5 109.1(7) . . ?
C5_5 C2_5 B1_5 110.4(8) . . ?
C2_5 C3_5 H3A_5 109.5 . . ?
C2_5 C3_5 H3B_5 109.5 . . ?
H3A_5 C3_5 H3B_5 109.5 . . ?
C2_5 C3_5 H3C_5 109.5 . . ?
H3A_5 C3_5 H3C_5 109.5 . . ?
H3B_5 C3_5 H3C_5 109.5 . . ?
C2_5 C4_5 H4A_5 109.5 . . ?
C2_5 C4_5 H4B_5 109.5 . . ?
H4A_5 C4_5 H4B_5 109.5 . . ?
C2_5 C4_5 H4C_5 109.5 . . ?
H4A_5 C4_5 H4C_5 109.5 . . ?
H4B_5 C4_5 H4C_5 109.5 . . ?
C2_5 C5_5 H5A_5 109.5 . . ?
C2_5 C5_5 H5B_5 109.5 . . ?
H5A_5 C5_5 H5B_5 109.5 . . ?
C2_5 C5_5 H5C_5 109.5 . . ?
H5A_5 C5_5 H5C_5 109.5 . . ?
H5B_5 C5_5 H5C_5 109.5 . . ?
C6_6 C1_6 C2_6 116.2(7) . . ?
C6_6 C1_6 B1 122.5(6) . . ?
C2_6 C1_6 B1 121.1(7) . . ?
C3_6 C2_6 C1_6 121.4(7) . . ?
C3_6 C2_6 H2_6 119.3 . . ?
C1_6 C2_6 H2_6 119.3 . . ?
C4_6 C3_6 C2_6 121.2(7) . . ?
C4_6 C3_6 Cl7_6 119.0(6) . . ?
C2_6 C3_6 Cl7_6 119.8(6) . . ?
C5_6 C4_6 C3_6 117.1(7) . . ?
C5_6 C4_6 H4_6 121.5 . . ?
C3_6 C4_6 H4_6 121.5 . . ?
C6_6 C5_6 C4_6 122.9(7) . . ?
C6_6 C5_6 Cl8_6 118.6(6) . . ?
C4_6 C5_6 Cl8_6 118.5(6) . . ?
C5_6 C6_6 C1_6 121.2(7) . . ?
C5_6 C6_6 H6_6 119.4 . . ?
C1_6 C6_6 H6_6 119.4 . . ?
C6_7 C1_7 C2_7 115.9(6) . . ?
C6_7 C1_7 B1 121.6(6) . . ?
C2_7 C1_7 B1 122.0(6) . . ?
C3_7 C2_7 C1_7 121.3(7) . . ?
C3_7 C2_7 H2_7 119.4 . . ?
C1_7 C2_7 H2_7 119.4 . . ?
C2_7 C3_7 C4_7 122.6(7) . . ?
C2_7 C3_7 Cl7_7 119.3(6) . . ?
C4_7 C3_7 Cl7_7 118.1(6) . . ?
C5_7 C4_7 C3_7 116.0(7) . . ?
C5_7 C4_7 H4_7 122.0 . . ?
C3_7 C4_7 H4_7 122.0 . . ?
C6_7 C5_7 C4_7 122.8(7) . . ?
C6_7 C5_7 Cl8_7 119.0(6) . . ?
C4_7 C5_7 Cl8_7 118.1(6) . . ?
C5_7 C6_7 C1_7 121.3(7) . . ?
C5_7 C6_7 H6_7 119.3 . . ?
C1_7 C6_7 H6_7 119.3 . . ?
C2_8 C1_8 C6_8 116.6(6) . . ?
C2_8 C1_8 B1 124.0(6) . . ?
C6_8 C1_8 B1 118.8(6) . . ?
C3_8 C2_8 C1_8 120.5(7) . . ?
C3_8 C2_8 H2_8 119.7 . . ?
C1_8 C2_8 H2_8 119.7 . . ?
C4_8 C3_8 C2_8 122.6(7) . . ?
C4_8 C3_8 Cl7_8 118.3(6) . . ?
C2_8 C3_8 Cl7_8 119.0(6) . . ?
C3_8 C4_8 C5_8 116.6(7) . . ?
C3_8 C4_8 H4_8 121.7 . . ?
C5_8 C4_8 H4_8 121.7 . . ?
C6_8 C5_8 C4_8 122.1(7) . . ?
C6_8 C5_8 Cl8_8 118.7(6) . . ?
C4_8 C5_8 Cl8_8 119.1(6) . . ?
C5_8 C6_8 C1_8 121.5(7) . . ?
C5_8 C6_8 H6_8 119.3 . . ?
C1_8 C6_8 H6_8 119.3 . . ?
C2_9 C1_9 C6_9 116.5(7) . . ?
C2_9 C1_9 B1 121.0(7) . . ?
C6_9 C1_9 B1 122.2(7) . . ?
C3_9 C2_9 C1_9 121.5(7) . . ?
C3_9 C2_9 H2_9 119.2 . . ?
C1_9 C2_9 H2_9 119.2 . . ?
C4_9 C3_9 C2_9 122.3(8) . . ?
C4_9 C3_9 Cl7_9 116.4(6) . . ?
C2_9 C3_9 Cl7_9 121.3(7) . . ?
C3_9 C4_9 C5_9 116.8(8) . . ?
C3_9 C4_9 H4_9 121.6 . . ?
C5_9 C4_9 H4_9 121.6 . . ?
C4_9 C5_9 C6_9 122.4(7) . . ?
C4_9 C5_9 Cl8_9 118.6(6) . . ?
C6_9 C5_9 Cl8_9 119.1(6) . . ?
C5_9 C6_9 C1_9 120.4(7) . . ?
C5_9 C6_9 H6_9 119.8 . . ?
C1_9 C6_9 H6_9 119.8 . . ?
C6_10 C1_10 C2_10 120.0 . . ?
C6_10 C1_10 C7_10 120.0 . . ?
C2_10 C1_10 C7_10 120.0 . . ?
C3_10 C2_10 C1_10 120.0 . . ?
C3_10 C2_10 H2_10 120.0 . . ?
C1_10 C2_10 H2_10 120.0 . . ?
C4_10 C3_10 C2_10 120.0 . . ?
C4_10 C3_10 H3_10 120.0 . . ?
C2_10 C3_10 H3_10 120.0 . . ?
C3_10 C4_10 C5_10 120.0 . . ?
C3_10 C4_10 H4_10 120.0 . . ?
C5_10 C4_10 H4_10 120.0 . . ?
C6_10 C5_10 C4_10 120.0 . . ?
C6_10 C5_10 H5_10 120.0 . . ?
C4_10 C5_10 H5_10 120.0 . . ?
C1_10 C6_10 C5_10 120.0 . . ?
C1_10 C6_10 H6_10 120.0 . . ?
C5_10 C6_10 H6_10 120.0 . . ?
C1_10 C7_10 H7A_10 109.6 . . ?
C1_10 C7_10 H7B_10 109.5 . . ?
H7A_10 C7_10 H7B_10 109.4 . . ?
C1_10 C7_10 H7C_10 109.4 . . ?
H7A_10 C7_10 H7C_10 109.4 . . ?
H7B_10 C7_10 H7C_10 109.6 . . ?
C6_11 C1_11 C2_11 120.0 . . ?
C6_11 C1_11 C7_11 120.0 . . ?
C2_11 C1_11 C7_11 120.0 . . ?
C1_11 C2_11 C3_11 120.0 . . ?
C1_11 C2_11 H2_11 120.0 . . ?
C3_11 C2_11 H2_11 120.0 . . ?
C4_11 C3_11 C2_11 120.0 . . ?
C4_11 C3_11 H3_11 120.0 . . ?
C2_11 C3_11 H3_11 120.0 . . ?
C5_11 C4_11 C3_11 120.0 . . ?
C5_11 C4_11 H4_11 120.0 . . ?
C3_11 C4_11 H4_11 120.0 . . ?
C4_11 C5_11 C6_11 120.0 . . ?
C4_11 C5_11 H5_11 120.0 . . ?
C6_11 C5_11 H5_11 120.0 . . ?
C1_11 C6_11 C5_11 120.0 . . ?
C1_11 C6_11 H6_11 120.0 . . ?
C5_11 C6_11 H6_11 120.0 . . ?
C1_11 C7_11 H7A_11 109.5 . . ?
C1_11 C7_11 H7B_11 109.5 . . ?
H7A_11 C7_11 H7B_11 109.5 . . ?
C1_11 C7_11 H7C_11 109.6 . . ?
H7A_11 C7_11 H7C_11 109.6 . . ?
H7B_11 C7_11 H7C_11 109.4 . . ?
C6_12 C1_12 C2_12 120.0 . . ?
C6_12 C1_12 C7_12 120.0 . . ?
C2_12 C1_12 C7_12 120.0 . . ?
C3_12 C2_12 C1_12 120.0 . . ?
C3_12 C2_12 H2_12 120.0 . . ?
C1_12 C2_12 H2_12 120.0 . . ?
C2_12 C3_12 C4_12 120.0 . . ?
C2_12 C3_12 H3_12 120.0 . . ?
C4_12 C3_12 H3_12 120.0 . . ?
C3_12 C4_12 C5_12 120.0 . . ?
C3_12 C4_12 H4_12 120.0 . . ?
C5_12 C4_12 H4_12 120.0 . . ?
C6_12 C5_12 C4_12 120.0 . . ?
C6_12 C5_12 H5_12 120.0 . . ?
C4_12 C5_12 H5_12 120.0 . . ?
C5_12 C6_12 C1_12 120.0 . . ?
C5_12 C6_12 H6_12 120.0 . . ?
C1_12 C6_12 H6_12 120.0 . . ?
C1_12 C7_12 H7A_12 109.5 . . ?
C1_12 C7_12 H7B_12 109.5 . . ?
H7A_12 C7_12 H7B_12 109.5 . . ?
C1_12 C7_12 H7C_12 109.5 . . ?
H7A_12 C7_12 H7C_12 109.5 . . ?
H7B_12 C7_12 H7C_12 109.5 . . ?

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
C3_1 Mn2_1 C4_1 Ag1_1 123.8(3) . . . . ?
Ag1_1 C2_1 Mn1_1 C1_1 121.0(3) . . . . ?
C5_2 C1_2 C2_2 C3_2 1.0(10) . . . . ?
C1_2 C2_2 C3_2 C4_2 -0.8(11) . . . . ?
C2_2 C3_2 C4_2 C5_2 0.3(11) . . . . ?
C2_2 C1_2 C5_2 C4_2 -0.8(10) . . . . ?
C3_2 C4_2 C5_2 C1_2 0.3(10) . . . . ?
C5_4 C1_4 C2_4 C3_4 -0.5(10) . . . . ?
C1_4 C2_4 C3_4 C4_4 0.1(9) . . . . ?
C2_4 C3_4 C4_4 C5_4 0.4(9) . . . . ?
C2_4 C1_4 C5_4 C4_4 0.8(9) . . . . ?
C3_4 C4_4 C5_4 C1_4 -0.7(9) . . . . ?
C6_6 C1_6 C2_6 C3_6 2.3(10) . . . . ?
B1 C1_6 C2_6 C3_6 176.8(7) . . . . ?
C1_6 C2_6 C3_6 C4_6 -1.6(12) . . . . ?
C1_6 C2_6 C3_6 Cl7_6 176.5(6) . . . . ?
C2_6 C3_6 C4_6 C5_6 -0.3(12) . . . . ?
Cl7_6 C3_6 C4_6 C5_6 -178.4(6) . . . . ?
C3_6 C4_6 C5_6 C6_6 1.4(12) . . . . ?
C3_6 C4_6 C5_6 Cl8_6 -178.1(6) . . . . ?
C4_6 C5_6 C6_6 C1_6 -0.6(12) . . . . ?
Cl8_6 C5_6 C6_6 C1_6 178.8(6) . . . . ?
C2_6 C1_6 C6_6 C5_6 -1.2(10) . . . . ?
B1 C1_6 C6_6 C5_6 -175.6(7) . . . . ?
C6_7 C1_7 C2_7 C3_7 -0.2(10) . . . . ?
B1 C1_7 C2_7 C3_7 -172.9(6) . . . . ?
C1_7 C2_7 C3_7 C4_7 0.6(10) . . . . ?
C1_7 C2_7 C3_7 Cl7_7 -179.4(5) . . . . ?
C2_7 C3_7 C4_7 C5_7 -1.2(10) . . . . ?
Cl7_7 C3_7 C4_7 C5_7 178.8(5) . . . . ?
C3_7 C4_7 C5_7 C6_7 1.3(10) . . . . ?
C3_7 C4_7 C5_7 Cl8_7 -179.6(5) . . . . ?
C4_7 C5_7 C6_7 C1_7 -0.9(11) . . . . ?
Cl8_7 C5_7 C6_7 C1_7 180.0(5) . . . . ?
C2_7 C1_7 C6_7 C5_7 0.3(10) . . . . ?
B1 C1_7 C6_7 C5_7 173.1(6) . . . . ?
C6_8 C1_8 C2_8 C3_8 0.0(10) . . . . ?
B1 C1_8 C2_8 C3_8 170.9(7) . . . . ?
C1_8 C2_8 C3_8 C4_8 0.6(12) . . . . ?
C1_8 C2_8 C3_8 Cl7_8 179.7(6) . . . . ?
C2_8 C3_8 C4_8 C5_8 -0.8(11) . . . . ?
Cl7_8 C3_8 C4_8 C5_8 -179.8(6) . . . . ?
C3_8 C4_8 C5_8 C6_8 0.3(11) . . . . ?
C3_8 C4_8 C5_8 Cl8_8 -179.3(6) . . . . ?
C4_8 C5_8 C6_8 C1_8 0.2(11) . . . . ?
Cl8_8 C5_8 C6_8 C1_8 179.9(5) . . . . ?
C2_8 C1_8 C6_8 C5_8 -0.4(10) . . . . ?
B1 C1_8 C6_8 C5_8 -171.8(7) . . . . ?
C6_9 C1_9 C2_9 C3_9 -2.4(11) . . . . ?
B1 C1_9 C2_9 C3_9 -175.1(7) . . . . ?
C1_9 C2_9 C3_9 C4_9 1.2(13) . . . . ?
C1_9 C2_9 C3_9 Cl7_9 179.2(6) . . . . ?
C2_9 C3_9 C4_9 C5_9 -1.1(13) . . . . ?
Cl7_9 C3_9 C4_9 C5_9 -179.2(6) . . . . ?
C3_9 C4_9 C5_9 C6_9 2.3(12) . . . . ?
C3_9 C4_9 C5_9 Cl8_9 -176.6(6) . . . . ?
C4_9 C5_9 C6_9 C1_9 -3.7(12) . . . . ?
Cl8_9 C5_9 C6_9 C1_9 175.2(6) . . . . ?
C2_9 C1_9 C6_9 C5_9 3.5(11) . . . . ?
B1 C1_9 C6_9 C5_9 176.2(7) . . . . ?
C6_10 C1_10 C2_10 C3_10 0.0 . . . . ?
C7_10 C1_10 C2_10 C3_10 180.0 . . . . ?
C1_10 C2_10 C3_10 C4_10 0.0 . . . . ?
C2_10 C3_10 C4_10 C5_10 0.0 . . . . ?
C3_10 C4_10 C5_10 C6_10 0.0 . . . . ?
C2_10 C1_10 C6_10 C5_10 0.0 . . . . ?
C7_10 C1_10 C6_10 C5_10 180.0 . . . . ?
C4_10 C5_10 C6_10 C1_10 0.0 . . . . ?
C6_11 C1_11 C2_11 C3_11 0.0 . . . . ?
C7_11 C1_11 C2_11 C3_11 180.0 . . . . ?
C1_11 C2_11 C3_11 C4_11 0.0 . . . . ?
C2_11 C3_11 C4_11 C5_11 0.0 . . . . ?
C3_11 C4_11 C5_11 C6_11 0.0 . . . . ?
C2_11 C1_11 C6_11 C5_11 0.0 . . . . ?
C7_11 C1_11 C6_11 C5_11 180.0 . . . . ?
C4_11 C5_11 C6_11 C1_11 0.0 . . . . ?
C6_12 C1_12 C2_12 C3_12 0.0 . . . . ?
C7_12 C1_12 C2_12 C3_12 180.0 . . . . ?
C1_12 C2_12 C3_12 C4_12 0.0 . . . . ?
C2_12 C3_12 C4_12 C5_12 0.0 . . . . ?
C3_12 C4_12 C5_12 C6_12 0.0 . . . . ?
C4_12 C5_12 C6_12 C1_12 0.0 . . . . ?
C2_12 C1_12 C6_12 C5_12 0.0 . . . . ?
C7_12 C1_12 C6_12 C5_12 180.0 . . . . ?

_refine_diff_density_max         0.838
_refine_diff_density_min         -1.030
_refine_diff_density_rms         0.129

_shelxl_version_number           2014/6

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_9'_staggered
_database_code_depnum_ccdc_archive 'CCDC 1033290'
_audit_update_record             
;
2014-11-07 deposited with the CCDC.
2015-03-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        09'_staggered
_chemical_name_common            ?
_chemical_formula_moiety         'C22 H28 Ag B2 Mn2 O4, C24 H12 B Cl8'

_chemical_formula_sum            'C92 H80 Ag2 B6 Cl16 Mn4 O8'
_chemical_formula_weight         2381.12

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 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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'

_cell_length_a                   18.444(9)
_cell_length_b                   33.901(13)
_cell_length_c                   17.285(5)
_cell_angle_alpha                90
_cell_angle_beta                 113.909(17)
_cell_angle_gamma                90
_cell_volume                     9881(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9882
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      27.61

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_F_000             4768
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.216
_exptl_crystal_size_mid          0.139
_exptl_crystal_size_min          0.084
_exptl_absorpt_coefficient_mu    1.371
_shelx_estimated_absorpt_T_min   0.756
_shelx_estimated_absorpt_T_max   0.894
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6698
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'Sadabs 2014/3 (Bruker 2014)'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 0.00 2.00 0.0350
1.00 1.00 -2.00 0.0660
-1.00 -2.00 2.00 0.0620
1.00 2.00 -2.00 0.0670
0.00 1.00 0.00 0.0730
0.00 -1.00 0.00 0.0850
1.00 2.00 -1.00 0.0660
-1.00 -2.00 1.00 0.0630
2.00 1.00 0.00 0.0420
-2.00 -1.00 0.00 0.0240
2.00 -1.00 -1.00 0.0940
-2.00 1.00 1.00 0.0230

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            176364
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_av_R_equivalents  0.0531
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.178
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             20207
_reflns_number_gt                16589
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 ver. 2014.3 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. 8.18C (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. 8.18C (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2012)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_refine_special_details          
;
Both cations present in the cell have showed disorder in one of two 
cymantrene-borylene moieties. All displacement parameters of 
disordered atoms were restrained to the same value with similarity 
restraint SIMU. To keep their behavior approximate isotropic the 
ISOR keyword was used. The 'rigid bond' restraint was used for all 
bonds in the disordered parts (see Shlexl-file included in CIF for 
details).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0449P)²+36.6015P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   iterative
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         20207
_refine_ls_number_parameters     1500
_refine_ls_number_restraints     1842
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0481
_refine_ls_wR_factor_ref         0.1189
_refine_ls_wR_factor_gt          0.1107
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1_1 Mn 0.14427(3) 0.38557(2) 0.15541(4) 0.02125(13) Uani 1 1 d . . . . .
C1_1 C 0.0754(2) 0.42288(12) 0.0953(3) 0.0265(9) Uani 1 1 d . . . . .
O1_1 O 0.03136(18) 0.44684(9) 0.05852(19) 0.0341(7) Uani 1 1 d . . . . .
C2_1 C 0.1070(2) 0.35423(12) 0.0619(3) 0.0275(9) Uani 1 1 d . . . . .
O2_1 O 0.0780(2) 0.33425(9) 0.0040(2) 0.0387(8) Uani 1 1 d . . . . .
Ag1_1 Ag 0.2656(6) 0.3683(3) 0.1186(5) 0.0160(5) Uani 0.374(5) 1 d . U P A 1
Mn2_1 Mn 0.3784(3) 0.32615(15) 0.1039(3) 0.0288(7) Uani 0.374(5) 1 d . U P A 1
C3_1 C 0.4195(12) 0.3636(5) 0.1948(12) 0.0300(11) Uani 0.374(5) 1 d . U P A 1
O3_1 O 0.4470(9) 0.3826(4) 0.2497(10) 0.0332(18) Uani 0.374(5) 1 d . U P A 1
C4_1 C 0.4445(8) 0.3454(4) 0.0624(8) 0.0329(9) Uani 0.374(5) 1 d . U P A 1
O4_1 O 0.4890(6) 0.3593(4) 0.0375(7) 0.0431(15) Uani 0.374(5) 1 d . U P A 1
Ag1_101 Ag 0.2612(4) 0.36703(19) 0.1075(3) 0.0244(7) Uani 0.626(5) 1 d . U P A
2
Mn2_101 Mn 0.3828(2) 0.33226(8) 0.0864(2) 0.0303(4) Uani 0.626(5) 1 d . U P A 2
C3_101 C 0.4211(7) 0.3561(3) 0.1857(7) 0.0313(9) Uani 0.626(5) 1 d . U P A 2
O3_101 O 0.4565(6) 0.3719(2) 0.2511(6) 0.0399(15) Uani 0.626(5) 1 d . U P A 2
C4_101 C 0.4456(5) 0.3630(2) 0.0557(5) 0.0315(9) Uani 0.626(5) 1 d . U P A 2
O4_101 O 0.4873(3) 0.38123(19) 0.0359(4) 0.0395(12) Uani 0.626(5) 1 d . U P A 2
B1_2 B 0.2104(3) 0.42444(10) 0.1446(2) 0.0234(9) Uani 1 1 d D . . . .
C2_2 C 0.2480(2) 0.46447(10) 0.1463(2) 0.0296(9) Uani 1 1 d D . . . .
C3_2 C 0.2402(3) 0.48978(11) 0.2169(2) 0.0364(10) Uani 1 1 d D . . . .
H3A_2 H 0.2644 0.5157 0.2185 0.055 Uiso 1 1 calc R U . . .
H3B_2 H 0.1840 0.4931 0.2054 0.055 Uiso 1 1 calc R U . . .
H3C_2 H 0.2674 0.4766 0.2716 0.055 Uiso 1 1 calc R U . . .
C4_2 C 0.2060(3) 0.48559(11) 0.0606(2) 0.0361(10) Uani 1 1 d D . . . .
H4A_2 H 0.2308 0.5113 0.0626 0.054 Uiso 1 1 calc R U . . .
H4B_2 H 0.2105 0.4695 0.0156 0.054 Uiso 1 1 calc R U . . .
H4C_2 H 0.1498 0.4893 0.0491 0.054 Uiso 1 1 calc R U . . .
C5_2 C 0.3383(3) 0.46107(14) 0.1655(3) 0.0398(11) Uani 1 1 d . . . . .
H5A_2 H 0.3602 0.4875 0.1660 0.060 Uiso 1 1 calc R U . . .
H5B_2 H 0.3664 0.4486 0.2208 0.060 Uiso 1 1 calc R U . . .
H5C_2 H 0.3450 0.4450 0.1216 0.060 Uiso 1 1 calc R U . . .
B1_3 B 0.3116(11) 0.3567(6) 0.0134(10) 0.0285(18) Uani 0.374(5) 1 d D U P A 1
C2_3 C 0.2706(8) 0.3727(3) -0.0759(9) 0.0322(16) Uani 0.374(5) 1 d D U P A 1
C3_3 C 0.3040(11) 0.4140(4) -0.0804(15) 0.037(3) Uani 0.374(5) 1 d D U P A 1
H3A_3 H 0.2776 0.4243 -0.1381 0.055 Uiso 0.374(5) 1 calc R U P A 1
H3B_3 H 0.2943 0.4317 -0.0409 0.055 Uiso 0.374(5) 1 calc R U P A 1
H3C_3 H 0.3611 0.4120 -0.0652 0.055 Uiso 0.374(5) 1 calc R U P A 1
C4_3 C 0.1802(8) 0.3755(4) -0.1040(12) 0.034(2) Uani 0.374(5) 1 d D U P A 1
H4A_3 H 0.1558 0.3859 -0.1618 0.051 Uiso 0.374(5) 1 calc R U P A 1
H4B_3 H 0.1587 0.3492 -0.1022 0.051 Uiso 0.374(5) 1 calc R U P A 1
H4C_3 H 0.1684 0.3932 -0.0657 0.051 Uiso 0.374(5) 1 calc R U P A 1
C5_3 C 0.2878(10) 0.3456(5) -0.1386(10) 0.033(2) Uani 0.374(5) 1 d . U P A 1
H5A_3 H 0.2611 0.3561 -0.1961 0.050 Uiso 0.374(5) 1 calc R U P A 1
H5B_3 H 0.3451 0.3446 -0.1230 0.050 Uiso 0.374(5) 1 calc R U P A 1
H5C_3 H 0.2681 0.3189 -0.1363 0.050 Uiso 0.374(5) 1 calc R U P A 1
B1_103 B 0.3079(6) 0.3627(3) 0.0016(6) 0.0291(15) Uani 0.626(5) 1 d D U P A 2
C2_103 C 0.2611(5) 0.3820(2) -0.0833(5) 0.0317(13) Uani 0.626(5) 1 d D U P A 2
C3_103 C 0.2984(6) 0.4223(3) -0.0869(9) 0.0387(19) Uani 0.626(5) 1 d D U P A 2
H3A_103 H 0.2681 0.4348 -0.1418 0.058 Uiso 0.626(5) 1 calc R U P A 2
H3B_103 H 0.2973 0.4393 -0.0415 0.058 Uiso 0.626(5) 1 calc R U P A 2
H3C_103 H 0.3534 0.4185 -0.0798 0.058 Uiso 0.626(5) 1 calc R U P A 2
C4_103 C 0.1734(5) 0.3879(3) -0.0993(7) 0.0376(19) Uani 0.626(5) 1 d D U P A 2
H4A_103 H 0.1447 0.3992 -0.1558 0.056 Uiso 0.626(5) 1 calc R U P A 2
H4B_103 H 0.1698 0.4059 -0.0566 0.056 Uiso 0.626(5) 1 calc R U P A 2
H4C_103 H 0.1499 0.3624 -0.0956 0.056 Uiso 0.626(5) 1 calc R U P A 2
C5_103 C 0.2650(6) 0.3546(3) -0.1526(7) 0.042(2) Uani 0.626(5) 1 d . U P A 2
H5A_103 H 0.2350 0.3664 -0.2083 0.063 Uiso 0.626(5) 1 calc R U P A 2
H5B_103 H 0.3204 0.3511 -0.1442 0.063 Uiso 0.626(5) 1 calc R U P A 2
H5C_103 H 0.2419 0.3290 -0.1493 0.063 Uiso 0.626(5) 1 calc R U P A 2
C1_4 C 0.2021(3) 0.34684(14) 0.2610(3) 0.0366(11) Uani 1 1 d . . . . .
H1_4 H 0.2420 0.3284 0.2644 0.044 Uiso 1 1 calc R U . . .
C2_4 C 0.1198(3) 0.33996(15) 0.2283(3) 0.0435(12) Uani 1 1 d . . . . .
H2_4 H 0.0944 0.3156 0.2062 0.052 Uiso 1 1 calc R U . . .
C3_4 C 0.0817(3) 0.37454(18) 0.2335(3) 0.0496(14) Uani 1 1 d . . . . .
H3_4 H 0.0260 0.3780 0.2150 0.059 Uiso 1 1 calc R U . . .
C4_4 C 0.1389(3) 0.40313(17) 0.2702(3) 0.0466(13) Uani 1 1 d . . . . .
H4_4 H 0.1292 0.4296 0.2818 0.056 Uiso 1 1 calc R U . . .
C5_4 C 0.2136(3) 0.38654(16) 0.2876(3) 0.0411(11) Uani 1 1 d . . . . .
H5_4 H 0.2631 0.3997 0.3128 0.049 Uiso 1 1 calc R U . . .
C1_5 C 0.3734(7) 0.2776(4) 0.1815(6) 0.0619(17) Uani 0.374(5) 1 d G U P A 1
H1_5 H 0.3798 0.2794 0.2387 0.074 Uiso 0.374(5) 1 calc R U P A 1
C2_5 C 0.4350(5) 0.2716(4) 0.1533(7) 0.0637(16) Uani 0.374(5) 1 d G U P A 1
H2_5 H 0.4898 0.2687 0.1884 0.076 Uiso 0.374(5) 1 calc R U P A 1
C3_5 C 0.4002(7) 0.2707(4) 0.0634(7) 0.0637(14) Uani 0.374(5) 1 d G U P A 1
H3_5 H 0.4277 0.2671 0.0279 0.076 Uiso 0.374(5) 1 calc R U P A 1
C4_5 C 0.3172(7) 0.2762(5) 0.0361(6) 0.0633(16) Uani 0.374(5) 1 d G U P A 1
H4_5 H 0.2794 0.2769 -0.0210 0.076 Uiso 0.374(5) 1 calc R U P A 1
C5_5 C 0.3006(6) 0.2805(4) 0.1090(8) 0.0616(16) Uani 0.374(5) 1 d G U P A 1
H5_5 H 0.2498 0.2845 0.1093 0.074 Uiso 0.374(5) 1 calc R U P A 1
C1_105 C 0.3360(4) 0.2778(2) 0.1140(5) 0.0591(13) Uani 0.626(5) 1 d G U P A 2
H1_105 H 0.3006 0.2760 0.1412 0.071 Uiso 0.626(5) 1 calc R U P A 2
C2_105 C 0.4201(4) 0.2771(2) 0.1545(3) 0.0633(15) Uani 0.626(5) 1 d G U P A 2
H2_105 H 0.4508 0.2748 0.2136 0.076 Uiso 0.626(5) 1 calc R U P A 2
C3_105 C 0.4503(3) 0.2805(2) 0.0911(5) 0.0638(15) Uani 0.626(5) 1 d G U P A 2
H3_105 H 0.5047 0.2809 0.1004 0.077 Uiso 0.626(5) 1 calc R U P A 2
C4_105 C 0.3848(5) 0.2833(2) 0.0114(4) 0.0646(15) Uani 0.626(5) 1 d G U P A 2
H4_105 H 0.3878 0.2858 -0.0420 0.078 Uiso 0.626(5) 1 calc R U P A 2
C5_105 C 0.3142(3) 0.2816(3) 0.0255(4) 0.0637(14) Uani 0.626(5) 1 d G U P A 2
H5_105 H 0.2616 0.2828 -0.0168 0.076 Uiso 0.626(5) 1 calc R U P A 2
Mn1_11 Mn 0.74592(4) 0.41175(2) 0.53914(4) 0.03044(15) Uani 1 1 d . . . . .
C1_11 C 0.7425(3) 0.46420(17) 0.5482(3) 0.0463(13) Uani 1 1 d . . . . .
O1_11 O 0.7373(3) 0.49760(12) 0.5545(3) 0.0697(13) Uani 1 1 d . . . . .
C2_11 C 0.8532(3) 0.41395(13) 0.5806(3) 0.0324(10) Uani 1 1 d . . . . .
O2_11 O 0.9210(2) 0.41618(11) 0.6104(2) 0.0489(9) Uani 1 1 d . . . . .
Ag1_11 Ag 0.7976(2) 0.37848(9) 0.4341(2) 0.0206(3) Uani 0.597(3) 1 d . . P B 1
Mn2_11 Mn 0.8989(2) 0.35184(7) 0.3793(2) 0.0328(5) Uani 0.597(3) 1 d . U P B 1
C3_11 C 0.8753(5) 0.3524(3) 0.2669(6) 0.0409(12) Uani 0.597(3) 1 d . U P B 1
O3_11 O 0.8639(4) 0.3499(2) 0.1980(4) 0.0571(15) Uani 0.597(3) 1 d . U P B 1
C4_11 C 0.8978(5) 0.4064(2) 0.3787(5) 0.0388(12) Uani 0.597(3) 1 d . U P B 1
O4_11 O 0.8991(4) 0.43953(17) 0.3789(4) 0.0472(13) Uani 0.597(3) 1 d . U P B 1
Ag1_111 Ag 0.7838(2) 0.37319(14) 0.4261(3) 0.0206(3) Uani 0.403(3) 1 d . U P B
2
Mn2_111 Mn 0.9028(3) 0.33970(10) 0.3925(3) 0.0314(6) Uani 0.403(3) 1 d . U P B
2
C3_111 C 0.9405(7) 0.3399(4) 0.5093(8) 0.0348(13) Uani 0.403(3) 1 d . U P B 2
O3_111 O 0.9680(5) 0.3388(3) 0.5793(5) 0.0458(18) Uani 0.403(3) 1 d . U P B 2
C4_111 C 0.9143(6) 0.2868(3) 0.3972(7) 0.0298(13) Uani 0.403(3) 1 d . U P B 2
O4_111 O 0.9251(5) 0.2542(2) 0.4052(5) 0.0357(16) Uani 0.403(3) 1 d . U P B 2
B1_12 B 0.7077(2) 0.42911(14) 0.4273(2) 0.0292(10) Uani 1 1 d D . . . .
C2_12 C 0.6632(2) 0.45065(10) 0.3445(2) 0.0324(10) Uani 1 1 d D . . . .
C3_12 C 0.5858(3) 0.46803(16) 0.3445(3) 0.0528(14) Uani 1 1 d D . . . .
H3A_12 H 0.5569 0.4820 0.2910 0.079 Uiso 1 1 calc R U . . .
H3B_12 H 0.5527 0.4466 0.3505 0.079 Uiso 1 1 calc R U . . .
H3C_12 H 0.5986 0.4865 0.3918 0.079 Uiso 1 1 calc R U . . .
C4_12 C 0.6422(3) 0.42284(13) 0.2679(2) 0.0419(11) Uani 1 1 d D . . . .
H4A_12 H 0.6136 0.4376 0.2156 0.063 Uiso 1 1 calc R U . . .
H4B_12 H 0.6910 0.4119 0.2669 0.063 Uiso 1 1 calc R U . . .
H4C_12 H 0.6086 0.4013 0.2725 0.063 Uiso 1 1 calc R U . . .
C5_12 C 0.7148(3) 0.48415(16) 0.3347(3) 0.0477(13) Uani 1 1 d . . . . .
H5A_12 H 0.6858 0.4980 0.2811 0.072 Uiso 1 1 calc R U . . .
H5B_12 H 0.7276 0.5027 0.3818 0.072 Uiso 1 1 calc R U . . .
H5C_12 H 0.7640 0.4732 0.3347 0.072 Uiso 1 1 calc R U . . .
B1_13 B 0.7983(4) 0.3277(3) 0.3406(5) 0.0291(12) Uani 0.597(3) 1 d D U P B 1
C2_13 C 0.7256(4) 0.3042(2) 0.2865(4) 0.0360(10) Uani 0.597(3) 1 d D U P B 1
C3_13 C 0.6895(5) 0.3221(4) 0.1967(4) 0.0376(15) Uani 0.597(3) 1 d D U P B 1
H3A_13 H 0.6424 0.3070 0.1614 0.056 Uiso 0.597(3) 1 calc R U P B 1
H3B_13 H 0.6746 0.3496 0.1998 0.056 Uiso 0.597(3) 1 calc R U P B 1
H3C_13 H 0.7287 0.3210 0.1718 0.056 Uiso 0.597(3) 1 calc R U P B 1
C4_13 C 0.6625(5) 0.3040(3) 0.3236(6) 0.0405(14) Uani 0.597(3) 1 d D U P B 1
H4A_13 H 0.6165 0.2885 0.2869 0.061 Uiso 0.597(3) 1 calc R U P B 1
H4B_13 H 0.6849 0.2922 0.3802 0.061 Uiso 0.597(3) 1 calc R U P B 1
H4C_13 H 0.6458 0.3311 0.3274 0.061 Uiso 0.597(3) 1 calc R U P B 1
C5_13 C 0.7615(6) 0.2631(3) 0.2694(7) 0.0412(16) Uani 0.597(3) 1 d . U P B 1
H5A_13 H 0.7179 0.2458 0.2344 0.062 Uiso 0.597(3) 1 calc R U P B 1
H5B_13 H 0.7960 0.2685 0.2400 0.062 Uiso 0.597(3) 1 calc R U P B 1
H5C_13 H 0.7922 0.2501 0.3235 0.062 Uiso 0.597(3) 1 calc R U P B 1
B1_113 B 0.7964(6) 0.3191(4) 0.3262(8) 0.0293(13) Uani 0.403(3) 1 d D U P B 2
C2_113 C 0.7182(5) 0.2982(3) 0.2788(6) 0.0365(11) Uani 0.403(3) 1 d D U P B 2
C3_113 C 0.6682(7) 0.3222(5) 0.1991(7) 0.0383(19) Uani 0.403(3) 1 d D U P B 2
H3A_113 H 0.6606 0.3490 0.2156 0.058 Uiso 0.403(3) 1 calc R U P B 2
H3B_113 H 0.6959 0.3233 0.1612 0.058 Uiso 0.403(3) 1 calc R U P B 2
H3C_113 H 0.6165 0.3095 0.1698 0.058 Uiso 0.403(3) 1 calc R U P B 2
C4_113 C 0.6710(7) 0.2928(4) 0.3339(8) 0.0378(16) Uani 0.403(3) 1 d D U P B 2
H4A_113 H 0.6490 0.3183 0.3405 0.057 Uiso 0.403(3) 1 calc R U P B 2
H4B_113 H 0.6278 0.2740 0.3067 0.057 Uiso 0.403(3) 1 calc R U P B 2
H4C_113 H 0.7063 0.2828 0.3897 0.057 Uiso 0.403(3) 1 calc R U P B 2
C5_113 C 0.7418(9) 0.2579(5) 0.2807(10) 0.0411(18) Uani 0.403(3) 1 d . U P B 2
H5A_113 H 0.6949 0.2415 0.2512 0.062 Uiso 0.403(3) 1 calc R U P B 2
H5B_113 H 0.7783 0.2555 0.2526 0.062 Uiso 0.403(3) 1 calc R U P B 2
H5C_113 H 0.7685 0.2492 0.3396 0.062 Uiso 0.403(3) 1 calc R U P B 2
C1_14 C 0.6747(9) 0.3635(4) 0.5303(7) 0.0439(11) Uani 0.312(7) 1 d G U P C 1
H1_14 H 0.6591 0.3450 0.4853 0.053 Uiso 0.312(7) 1 calc R U P C 1
C2_14 C 0.6344(6) 0.3990(4) 0.5317(7) 0.0442(12) Uani 0.312(7) 1 d G U P C 1
H2_14 H 0.5870 0.4084 0.4878 0.053 Uiso 0.312(7) 1 calc R U P C 1
C3_14 C 0.6773(8) 0.4181(3) 0.6102(8) 0.0433(12) Uani 0.312(7) 1 d G U P C 1
H3_14 H 0.6637 0.4425 0.6280 0.052 Uiso 0.312(7) 1 calc R U P C 1
C4_14 C 0.7442(7) 0.3944(4) 0.6573(7) 0.0438(12) Uani 0.312(7) 1 d G U P C 1
H4_14 H 0.7832 0.4001 0.7122 0.053 Uiso 0.312(7) 1 calc R U P C 1
C5_14 C 0.7426(8) 0.3607(4) 0.6079(9) 0.0440(11) Uani 0.312(7) 1 d G U P C 1
H5_14 H 0.7803 0.3399 0.6240 0.053 Uiso 0.312(7) 1 calc R U P C 1
C1_114 C 0.7523(6) 0.3621(3) 0.6228(6) 0.0442(10) Uani 0.688(7) 1 d . U P C 2
H1_114 H 0.8001 0.3499 0.6600 0.053 Uiso 0.688(7) 1 calc R U P C 2
C2_114 C 0.7073(5) 0.3500(2) 0.5398(5) 0.0417(11) Uani 0.688(7) 1 d . U P C 2
H2_114 H 0.7187 0.3287 0.5107 0.050 Uiso 0.688(7) 1 calc R U P C 2
C3_114 C 0.6413(5) 0.3756(2) 0.5081(5) 0.0415(11) Uani 0.688(7) 1 d . U P C 2
H3_114 H 0.5998 0.3741 0.4530 0.050 Uiso 0.688(7) 1 calc R U P C 2
C4_114 C 0.6462(5) 0.4038(2) 0.5704(5) 0.0438(10) Uani 0.688(7) 1 d . U P C 2
H4_114 H 0.6100 0.4245 0.5655 0.053 Uiso 0.688(7) 1 calc R U P C 2
C5_114 C 0.7181(5) 0.3943(3) 0.6435(5) 0.0441(10) Uani 0.688(7) 1 d . U P C 2
H5_114 H 0.7381 0.4078 0.6961 0.053 Uiso 0.688(7) 1 calc R U P C 2
C1_15 C 0.9568(5) 0.3312(2) 0.5071(4) 0.0556(14) Uani 0.597(3) 1 d G U P B 1
H1_15 H 0.9391 0.3356 0.5509 0.067 Uiso 0.597(3) 1 calc R U P B 1
C2_15 C 0.9346(4) 0.29918(18) 0.4492(5) 0.0559(14) Uani 0.597(3) 1 d G U P B 1
H2_15 H 0.8995 0.2784 0.4475 0.067 Uiso 0.597(3) 1 calc R U P B 1
C3_15 C 0.9742(4) 0.30367(19) 0.3943(4) 0.0571(13) Uani 0.597(3) 1 d G U P B 1
H3_15 H 0.9702 0.2864 0.3495 0.069 Uiso 0.597(3) 1 calc R U P B 1
C4_15 C 1.0209(4) 0.3385(2) 0.4183(4) 0.0570(12) Uani 0.597(3) 1 d G U P B 1
H4_15 H 1.0536 0.3486 0.3923 0.068 Uiso 0.597(3) 1 calc R U P B 1
C5_15 C 1.0101(4) 0.35551(18) 0.4880(4) 0.0564(13) Uani 0.597(3) 1 d G U P B 1
H5_15 H 1.0344 0.3790 0.5168 0.068 Uiso 0.597(3) 1 calc R U P B 1
C1_115 C 1.0090(5) 0.3681(3) 0.3941(6) 0.0546(13) Uani 0.403(3) 1 d G U P B 2
H1_115 H 1.0600 0.3664 0.4392 0.066 Uiso 0.403(3) 1 calc R U P B 2
C2_115 C 0.9777(6) 0.3421(3) 0.3238(7) 0.0544(13) Uani 0.403(3) 1 d G U P B 2
H2_115 H 1.0041 0.3200 0.3137 0.065 Uiso 0.403(3) 1 calc R U P B 2
C3_115 C 0.8999(6) 0.3551(3) 0.2715(6) 0.0535(17) Uani 0.403(3) 1 d G U P B 2
H3_115 H 0.8652 0.3431 0.2201 0.064 Uiso 0.403(3) 1 calc R U P B 2
C4_115 C 0.8832(5) 0.3891(3) 0.3094(6) 0.0518(16) Uani 0.403(3) 1 d G U P B 2
H4_115 H 0.8353 0.4038 0.2878 0.062 Uiso 0.403(3) 1 calc R U P B 2
C5_115 C 0.9506(6) 0.3971(3) 0.3851(6) 0.0532(16) Uani 0.403(3) 1 d G U P B 2
H5_115 H 0.9557 0.4182 0.4232 0.064 Uiso 0.403(3) 1 calc R U P B 2
B1 B 0.7663(2) 0.37172(12) 0.9228(3) 0.0183(8) Uani 1 1 d . . . . .
C1_21 C 0.8371(2) 0.37699(11) 0.8885(2) 0.0187(7) Uani 1 1 d . . . . .
C2_21 C 0.8595(2) 0.34502(12) 0.8514(3) 0.0254(8) Uani 1 1 d . . . . .
H2_21 H 0.8368 0.3198 0.8508 0.031 Uiso 1 1 calc R U . . .
C3_21 C 0.9139(2) 0.34940(13) 0.8158(3) 0.0283(9) Uani 1 1 d . . . . .
C4_21 C 0.9491(2) 0.38509(13) 0.8138(2) 0.0269(9) Uani 1 1 d . . . . .
H4_21 H 0.9863 0.3878 0.7888 0.032 Uiso 1 1 calc R U . . .
C5_21 C 0.9272(2) 0.41655(12) 0.8500(2) 0.0254(8) Uani 1 1 d . . . . .
C6_21 C 0.8728(2) 0.41318(11) 0.8867(2) 0.0211(8) Uani 1 1 d . . . . .
H6_21 H 0.8597 0.4358 0.9109 0.025 Uiso 1 1 calc R U . . .
Cl7_21 Cl 0.93735(7) 0.30853(4) 0.76761(9) 0.0458(3) Uani 1 1 d . . . . .
Cl8_21 Cl 0.97043(7) 0.46231(3) 0.84861(8) 0.0394(3) Uani 1 1 d . . . . .
C1_22 C 0.6840(2) 0.37344(10) 0.8364(2) 0.0169(7) Uani 1 1 d . . . . .
C2_22 C 0.6478(2) 0.40959(10) 0.8019(2) 0.0168(7) Uani 1 1 d . . . . .
H2_22 H 0.6679 0.4333 0.8322 0.020 Uiso 1 1 calc R U . . .
C3_22 C 0.5834(2) 0.41101(10) 0.7245(2) 0.0180(7) Uani 1 1 d . . . . .
C4_22 C 0.5511(2) 0.37758(11) 0.6774(2) 0.0196(7) Uani 1 1 d . . . . .
H4_22 H 0.5063 0.3788 0.6248 0.023 Uiso 1 1 calc R U . . .
C5_22 C 0.5874(2) 0.34240(11) 0.7105(2) 0.0209(8) Uani 1 1 d . . . . .
C6_22 C 0.6521(2) 0.33981(11) 0.7878(2) 0.0195(7) Uani 1 1 d . . . . .
H6_22 H 0.6751 0.3148 0.8080 0.023 Uiso 1 1 calc R U . . .
Cl7_22 Cl 0.54241(6) 0.45659(3) 0.68244(6) 0.0248(2) Uani 1 1 d . . . . .
Cl8_22 Cl 0.55056(6) 0.29952(3) 0.65164(7) 0.0342(2) Uani 1 1 d . . . . .
C1_23 C 0.7702(2) 0.40529(10) 0.9935(2) 0.0182(7) Uani 1 1 d . . . . .
C2_23 C 0.8433(2) 0.41619(10) 1.0565(2) 0.0186(7) Uani 1 1 d . . . . .
H2_23 H 0.8907 0.4053 1.0562 0.022 Uiso 1 1 calc R U . . .
C3_23 C 0.8477(2) 0.44257(11) 1.1193(2) 0.0202(8) Uani 1 1 d . . . . .
C4_23 C 0.7809(2) 0.45959(11) 1.1228(2) 0.0224(8) Uani 1 1 d . . . . .
H4_23 H 0.7847 0.4779 1.1659 0.027 Uiso 1 1 calc R U . . .
C5_23 C 0.7092(2) 0.44886(12) 1.0611(2) 0.0228(8) Uani 1 1 d . . . . .
C6_23 C 0.7020(2) 0.42185(11) 0.9979(2) 0.0211(8) Uani 1 1 d . . . . .
H6_23 H 0.6510 0.4145 0.9576 0.025 Uiso 1 1 calc R U . . .
Cl7_23 Cl 0.94009(6) 0.45515(3) 1.19777(6) 0.0314(2) Uani 1 1 d . . . . .
Cl8_23 Cl 0.62378(6) 0.47126(4) 1.06180(7) 0.0388(3) Uani 1 1 d . . . . .
C1_24 C 0.7767(2) 0.32943(10) 0.9735(2) 0.0196(7) Uani 1 1 d . . . . .
C2_24 C 0.7120(2) 0.30896(11) 0.9776(2) 0.0222(8) Uani 1 1 d . . . . .
H2_24 H 0.6597 0.3187 0.9475 0.027 Uiso 1 1 calc R U . . .
C3_24 C 0.7235(2) 0.27469(12) 1.0251(3) 0.0263(9) Uani 1 1 d . . . . .
C4_24 C 0.7981(3) 0.25947(12) 1.0714(3) 0.0280(9) Uani 1 1 d . . . . .
H4_24 H 0.8053 0.2360 1.1037 0.034 Uiso 1 1 calc R U . . .
C5_24 C 0.8615(2) 0.27993(12) 1.0685(3) 0.0286(9) Uani 1 1 d . . . . .
C6_24 C 0.8521(2) 0.31388(11) 1.0210(3) 0.0250(8) Uani 1 1 d . . . . .
H6_24 H 0.8976 0.3269 1.0206 0.030 Uiso 1 1 calc R U . . .
Cl7_24 Cl 0.64163(7) 0.24895(3) 1.02606(7) 0.0351(2) Uani 1 1 d . . . . .
Cl8_24 Cl 0.95747(7) 0.26219(3) 1.12708(8) 0.0419(3) Uani 1 1 d . . . . .
B2 B 0.2831(2) 0.37123(12) 0.5795(3) 0.0194(8) Uani 1 1 d . . . . .
C1_31 C 0.2191(3) 0.40565(15) 0.5705(3) 0.0198(7) Uani 0.811(3) 1 d . U P D 1
C2_31 C 0.1783(3) 0.42555(14) 0.4939(3) 0.0218(7) Uani 0.811(3) 1 d . U P D 1
H2_31 H 0.1906 0.4200 0.4467 0.026 Uiso 0.811(3) 1 calc R U P D 1
C3_31 C 0.1200(3) 0.45328(15) 0.4862(3) 0.0250(7) Uani 0.811(3) 1 d . U P D 1
C4_31 C 0.0992(3) 0.46222(15) 0.5521(3) 0.0258(7) Uani 0.811(3) 1 d . U P D 1
H4_31 H 0.0595 0.4813 0.5460 0.031 Uiso 0.811(3) 1 calc R U P D 1
C5_31 C 0.1383(3) 0.44234(15) 0.6276(3) 0.0243(7) Uani 0.811(3) 1 d . U P D 1
C6_31 C 0.1970(3) 0.41519(15) 0.6371(3) 0.0211(7) Uani 0.811(3) 1 d . U P D 1
H6_31 H 0.2234 0.4026 0.6903 0.025 Uiso 0.811(3) 1 calc R U P D 1
Cl7_31 Cl 0.07247(9) 0.47851(5) 0.39083(9) 0.0382(4) Uani 0.811(3) 1 d . U P D
1
Cl8_31 Cl 0.11397(8) 0.45415(5) 0.71213(9) 0.0336(4) Uani 0.811(3) 1 d . U P D
1
C1_131 C 0.2167(9) 0.4120(4) 0.5499(9) 0.0206(10) Uani 0.189(3) 1 d G U P D 2
C2_131 C 0.1889(9) 0.4319(5) 0.4729(8) 0.0218(10) Uani 0.189(3) 1 d G U P D 2
H2_131 H 0.2069 0.4246 0.4307 0.026 Uiso 0.189(3) 1 calc R U P D 2
C3_131 C 0.1346(9) 0.4625(4) 0.4578(8) 0.0242(9) Uani 0.189(3) 1 d G U P D 2
C4_131 C 0.1082(8) 0.4732(4) 0.5196(10) 0.0247(10) Uani 0.189(3) 1 d G U P D 2
H4_131 H 0.0711 0.4941 0.5092 0.030 Uiso 0.189(3) 1 calc R U P D 2
C5_131 C 0.1360(9) 0.4533(5) 0.5965(9) 0.0237(8) Uani 0.189(3) 1 d G U P D 2
C6_131 C 0.1903(10) 0.4227(4) 0.6117(8) 0.0217(9) Uani 0.189(3) 1 d G U P D 2
H6_131 H 0.2093 0.4092 0.6643 0.026 Uiso 0.189(3) 1 calc R U P D 2
Cl7_131 Cl 0.1015(4) 0.4882(2) 0.3618(4) 0.0324(13) Uani 0.189(3) 1 d . U P D 2
Cl8_131 Cl 0.1025(4) 0.4676(2) 0.6707(5) 0.0371(12) Uani 0.189(3) 1 d . U P D 2
C1_32 C 0.3527(2) 0.37066(11) 0.6760(2) 0.0179(7) Uani 1 1 d . . . . .
C2_32 C 0.3815(2) 0.40570(11) 0.7207(2) 0.0198(8) Uani 1 1 d . . . . .
H2_32 H 0.3589 0.4302 0.6957 0.024 Uiso 1 1 calc R U . . .
C3_32 C 0.4427(2) 0.40539(11) 0.8010(2) 0.0209(8) Uani 1 1 d . . . . .
C4_32 C 0.4779(2) 0.37057(12) 0.8409(2) 0.0229(8) Uani 1 1 d . . . . .
H4_32 H 0.5189 0.3704 0.8963 0.027 Uiso 1 1 calc R U . . .
C5_32 C 0.4501(2) 0.33610(12) 0.7957(2) 0.0228(8) Uani 1 1 d . . . . .
C6_32 C 0.3899(2) 0.33565(11) 0.7154(2) 0.0206(8) Uani 1 1 d . . . . .
H6_32 H 0.3735 0.3113 0.6865 0.025 Uiso 1 1 calc R U . . .
Cl7_32 Cl 0.47587(6) 0.44964(3) 0.85485(6) 0.0297(2) Uani 1 1 d . . . . .
Cl8_32 Cl 0.49186(6) 0.29148(3) 0.84486(7) 0.0335(2) Uani 1 1 d . . . . .
C1_33 C 0.3321(2) 0.37580(10) 0.5193(2) 0.0174(7) Uani 1 1 d . . . . .
C2_33 C 0.3601(2) 0.34297(11) 0.4905(2) 0.0221(8) Uani 1 1 d . . . . .
H2_33 H 0.3472 0.3172 0.5025 0.027 Uiso 1 1 calc R U . . .
C3_33 C 0.4062(3) 0.34753(12) 0.4448(3) 0.0279(9) Uani 1 1 d . . . . .
C4_33 C 0.4280(2) 0.38442(13) 0.4270(3) 0.0279(9) Uani 1 1 d . . . . .
H4_33 H 0.4591 0.3873 0.3949 0.033 Uiso 1 1 calc R U . . .
C5_33 C 0.4028(2) 0.41663(12) 0.4578(2) 0.0250(8) Uani 1 1 d . . . . .
C6_33 C 0.3561(2) 0.41289(11) 0.5026(2) 0.0211(8) Uani 1 1 d . . . . .
H6_33 H 0.3398 0.4359 0.5226 0.025 Uiso 1 1 calc R U . . .
Cl7_33 Cl 0.43815(9) 0.30590(4) 0.40816(9) 0.0482(3) Uani 1 1 d . . . . .
Cl8_33 Cl 0.43149(7) 0.46350(3) 0.43882(7) 0.0396(3) Uani 1 1 d . . . . .
C1_34 C 0.2298(2) 0.33065(11) 0.5602(2) 0.0212(8) Uani 1 1 d . . . . .
C2_34 C 0.2109(2) 0.31453(12) 0.6239(2) 0.0242(8) Uani 1 1 d . . . . .
H2_34 H 0.2318 0.3264 0.6784 0.029 Uiso 1 1 calc R U . . .
C3_34 C 0.1627(3) 0.28186(14) 0.6100(3) 0.0337(10) Uani 1 1 d . . . . .
C4_34 C 0.1307(3) 0.26297(15) 0.5326(3) 0.0433(13) Uani 1 1 d . . . . .
H4_34 H 0.0974 0.2405 0.5233 0.052 Uiso 1 1 calc R U . . .
C5_34 C 0.1498(3) 0.27867(15) 0.4695(3) 0.0405(12) Uani 1 1 d . . . . .
C6_34 C 0.1973(3) 0.31183(13) 0.4815(3) 0.0297(9) Uani 1 1 d . . . . .
H6_34 H 0.2078 0.3218 0.4358 0.036 Uiso 1 1 calc R U . . .
Cl7_34 Cl 0.14760(8) 0.26239(4) 0.69577(8) 0.0530(4) Uani 1 1 d . . . . .
Cl8_34 Cl 0.11510(10) 0.25430(4) 0.37201(8) 0.0604(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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_1 C1_1 1.796(4) . ?
Mn1_1 C2_1 1.820(4) . ?
Mn1_1 Ag1_1 2.629(11) . ?
C1_1 O1_1 1.142(5) . ?
C2_1 O2_1 1.145(5) . ?
Ag1_1 C3_1 2.61(2) . ?
Ag1_1 Mn2_1 2.618(12) . ?
Mn2_1 C4_1 1.771(14) . ?
Mn2_1 C3_1 1.920(17) . ?
C3_1 O3_1 1.09(2) . ?
C4_1 O4_1 1.169(17) . ?
Ag1_101 Mn2_101 2.687(7) . ?
Mn2_101 C3_101 1.766(10) . ?
Mn2_101 C4_101 1.790(8) . ?
C3_101 O3_101 1.181(14) . ?
C4_101 O4_101 1.141(10) . ?
B1_2 C2_2 1.519(4) . ?
C2_2 C4_2 1.542(4) . ?
C2_2 C3_2 1.545(3) . ?
C2_2 C5_2 1.565(6) . ?
C3_2 H3A_2 0.9800 . ?
C3_2 H3B_2 0.9800 . ?
C3_2 H3C_2 0.9800 . ?
C4_2 H4A_2 0.9800 . ?
C4_2 H4B_2 0.9800 . ?
C4_2 H4C_2 0.9800 . ?
C5_2 H5A_2 0.9800 . ?
C5_2 H5B_2 0.9800 . ?
C5_2 H5C_2 0.9800 . ?
B1_3 C2_3 1.516(4) . ?
C2_3 C4_3 1.541(4) . ?
C2_3 C3_3 1.544(4) . ?
C2_3 C5_3 1.548(18) . ?
C3_3 H3A_3 0.9800 . ?
C3_3 H3B_3 0.9800 . ?
C3_3 H3C_3 0.9800 . ?
C4_3 H4A_3 0.9800 . ?
C4_3 H4B_3 0.9800 . ?
C4_3 H4C_3 0.9800 . ?
C5_3 H5A_3 0.9800 . ?
C5_3 H5B_3 0.9800 . ?
C5_3 H5C_3 0.9800 . ?
B1_103 C2_103 1.516(4) . ?
C2_103 C5_103 1.538(11) . ?
C2_103 C4_103 1.540(4) . ?
C2_103 C3_103 1.544(4) . ?
C3_103 H3A_103 0.9800 . ?
C3_103 H3B_103 0.9800 . ?
C3_103 H3C_103 0.9800 . ?
C4_103 H4A_103 0.9800 . ?
C4_103 H4B_103 0.9800 . ?
C4_103 H4C_103 0.9800 . ?
C5_103 H5A_103 0.9800 . ?
C5_103 H5B_103 0.9800 . ?
C5_103 H5C_103 0.9800 . ?
C1_4 C2_4 1.408(7) . ?
C1_4 C5_4 1.410(7) . ?
C1_4 H1_4 0.9500 . ?
C2_4 C3_4 1.388(8) . ?
C2_4 H2_4 0.9500 . ?
C3_4 C4_4 1.383(8) . ?
C3_4 H3_4 0.9500 . ?
C4_4 C5_4 1.403(7) . ?
C4_4 H4_4 0.9500 . ?
C5_4 H5_4 0.9500 . ?
C1_5 C5_5 1.4200 . ?
C1_5 C2_5 1.4200 . ?
C1_5 H1_5 0.9500 . ?
C2_5 C3_5 1.4200 . ?
C2_5 H2_5 0.9500 . ?
C3_5 C4_5 1.4200 . ?
C3_5 H3_5 0.9500 . ?
C4_5 C5_5 1.4200 . ?
C4_5 H4_5 0.9500 . ?
C5_5 H5_5 0.9500 . ?
C1_105 C5_105 1.4200 . ?
C1_105 C2_105 1.4200 . ?
C1_105 H1_105 0.9500 . ?
C2_105 C3_105 1.4200 . ?
C2_105 H2_105 0.9500 . ?
C3_105 C4_105 1.4200 . ?
C3_105 H3_105 0.9500 . ?
C4_105 C5_105 1.4200 . ?
C4_105 H4_105 0.9500 . ?
C5_105 H5_105 0.9500 . ?
Mn1_11 C1_11 1.788(6) . ?
Mn1_11 C2_11 1.813(5) . ?
C1_11 O1_11 1.145(7) . ?
C2_11 O2_11 1.145(6) . ?
C2_11 Ag1_11 2.608(5) . ?
Ag1_11 Mn2_11 2.577(5) . ?
Ag1_11 C4_11 2.582(9) . ?
Mn2_11 C3_11 1.811(10) . ?
Mn2_11 C4_11 1.851(9) . ?
C3_11 O3_11 1.125(10) . ?
C4_11 O4_11 1.122(10) . ?
Ag1_111 Mn2_111 2.735(7) . ?
Mn2_111 C4_111 1.805(11) . ?
Mn2_111 C3_111 1.849(13) . ?
C3_111 O3_111 1.108(15) . ?
C4_111 O4_111 1.120(13) . ?
B1_12 C2_12 1.517(4) . ?
C2_12 C5_12 1.535(6) . ?
C2_12 C4_12 1.542(4) . ?
C2_12 C3_12 1.545(4) . ?
C3_12 H3A_12 0.9800 . ?
C3_12 H3B_12 0.9800 . ?
C3_12 H3C_12 0.9800 . ?
C4_12 H4A_12 0.9800 . ?
C4_12 H4B_12 0.9800 . ?
C4_12 H4C_12 0.9800 . ?
C5_12 H5A_12 0.9800 . ?
C5_12 H5B_12 0.9800 . ?
C5_12 H5C_12 0.9800 . ?
B1_13 C2_13 1.514(4) . ?
C2_13 C4_13 1.540(4) . ?
C2_13 C3_13 1.544(4) . ?
C2_13 C5_13 1.621(12) . ?
C3_13 H3A_13 0.9800 . ?
C3_13 H3B_13 0.9800 . ?
C3_13 H3C_13 0.9800 . ?
C4_13 H4A_13 0.9800 . ?
C4_13 H4B_13 0.9800 . ?
C4_13 H4C_13 0.9800 . ?
C5_13 H5A_13 0.9800 . ?
C5_13 H5B_13 0.9800 . ?
C5_13 H5C_13 0.9800 . ?
B1_113 C2_113 1.514(4) . ?
C2_113 C5_113 1.428(18) . ?
C2_113 C4_113 1.540(4) . ?
C2_113 C3_113 1.544(4) . ?
C3_113 H3A_113 0.9800 . ?
C3_113 H3B_113 0.9800 . ?
C3_113 H3C_113 0.9800 . ?
C4_113 H4A_113 0.9800 . ?
C4_113 H4B_113 0.9800 . ?
C4_113 H4C_113 0.9800 . ?
C5_113 H5A_113 0.9800 . ?
C5_113 H5B_113 0.9800 . ?
C5_113 H5C_113 0.9800 . ?
C1_14 C5_14 1.4200 . ?
C1_14 C2_14 1.4200 . ?
C1_14 H1_14 0.9500 . ?
C2_14 C3_14 1.4200 . ?
C2_14 H2_14 0.9500 . ?
C3_14 C4_14 1.4200 . ?
C3_14 H3_14 0.9500 . ?
C4_14 C5_14 1.4200 . ?
C4_14 H4_14 0.9500 . ?
C5_14 H5_14 0.9500 . ?
C1_114 C5_114 1.377(11) . ?
C1_114 C2_114 1.397(11) . ?
C1_114 H1_114 0.9500 . ?
C2_114 C3_114 1.413(11) . ?
C2_114 H2_114 0.9500 . ?
C3_114 C4_114 1.415(11) . ?
C3_114 H3_114 0.9500 . ?
C4_114 C5_114 1.449(12) . ?
C4_114 H4_114 0.9500 . ?
C5_114 H5_114 0.9500 . ?
C1_15 C5_15 1.4200 . ?
C1_15 C2_15 1.4200 . ?
C1_15 H1_15 0.9500 . ?
C2_15 C3_15 1.4200 . ?
C2_15 H2_15 0.9500 . ?
C3_15 C4_15 1.4200 . ?
C3_15 H3_15 0.9500 . ?
C4_15 C5_15 1.4200 . ?
C4_15 H4_15 0.9500 . ?
C5_15 H5_15 0.9500 . ?
C1_115 C5_115 1.4200 . ?
C1_115 C2_115 1.4200 . ?
C1_115 H1_115 0.9500 . ?
C2_115 C3_115 1.4200 . ?
C2_115 H2_115 0.9500 . ?
C3_115 C4_115 1.4200 . ?
C3_115 H3_115 0.9500 . ?
C4_115 C5_115 1.4200 . ?
C4_115 H4_115 0.9500 . ?
C5_115 H5_115 0.9500 . ?
B1 C1_22 1.644(5) . ?
B1 C1_21 1.648(6) . ?
B1 C1_23 1.650(5) . ?
B1 C1_24 1.650(5) . ?
C1_21 C6_21 1.399(5) . ?
C1_21 C2_21 1.404(5) . ?
C2_21 C3_21 1.380(6) . ?
C2_21 H2_21 0.9500 . ?
C3_21 C4_21 1.381(6) . ?
C3_21 Cl7_21 1.759(4) . ?
C4_21 C5_21 1.377(6) . ?
C4_21 H4_21 0.9500 . ?
C5_21 C6_21 1.393(5) . ?
C5_21 Cl8_21 1.748(4) . ?
C6_21 H6_21 0.9500 . ?
C1_22 C6_22 1.396(5) . ?
C1_22 C2_22 1.407(5) . ?
C2_22 C3_22 1.385(5) . ?
C2_22 H2_22 0.9500 . ?
C3_22 C4_22 1.382(5) . ?
C3_22 Cl7_22 1.744(4) . ?
C4_22 C5_22 1.374(5) . ?
C4_22 H4_22 0.9500 . ?
C5_22 C6_22 1.387(5) . ?
C5_22 Cl8_22 1.747(4) . ?
C6_22 H6_22 0.9500 . ?
C1_23 C2_23 1.396(5) . ?
C1_23 C6_23 1.407(5) . ?
C2_23 C3_23 1.383(5) . ?
C2_23 H2_23 0.9500 . ?
C3_23 C4_23 1.382(6) . ?
C3_23 Cl7_23 1.747(4) . ?
C4_23 C5_23 1.370(5) . ?
C4_23 H4_23 0.9500 . ?
C5_23 C6_23 1.389(5) . ?
C5_23 Cl8_23 1.754(4) . ?
C6_23 H6_23 0.9500 . ?
C1_24 C6_24 1.399(5) . ?
C1_24 C2_24 1.407(5) . ?
C2_24 C3_24 1.389(6) . ?
C2_24 H2_24 0.9500 . ?
C3_24 C4_24 1.381(6) . ?
C3_24 Cl7_24 1.749(4) . ?
C4_24 C5_24 1.378(6) . ?
C4_24 H4_24 0.9500 . ?
C5_24 C6_24 1.383(6) . ?
C5_24 Cl8_24 1.752(4) . ?
C6_24 H6_24 0.9500 . ?
B2 C1_31 1.622(6) . ?
B2 C1_33 1.639(5) . ?
B2 C1_32 1.642(6) . ?
B2 C1_34 1.645(5) . ?
B2 C1_131 1.779(11) . ?
C1_31 C2_31 1.402(7) . ?
C1_31 C6_31 1.405(6) . ?
C2_31 C3_31 1.393(7) . ?
C2_31 H2_31 0.9500 . ?
C3_31 C4_31 1.375(7) . ?
C3_31 Cl7_31 1.746(5) . ?
C4_31 C5_31 1.384(7) . ?
C4_31 H4_31 0.9500 . ?
C5_31 C6_31 1.379(7) . ?
C5_31 Cl8_31 1.741(5) . ?
C6_31 H6_31 0.9500 . ?
C1_131 C2_131 1.3900 . ?
C1_131 C6_131 1.3900 . ?
C2_131 C3_131 1.3900 . ?
C2_131 H2_131 0.9500 . ?
C3_131 C4_131 1.3900 . ?
C3_131 Cl7_131 1.749(12) . ?
C4_131 C5_131 1.3900 . ?
C4_131 H4_131 0.9500 . ?
C5_131 C6_131 1.3900 . ?
C5_131 Cl8_131 1.705(12) . ?
C6_131 H6_131 0.9500 . ?
C1_32 C2_32 1.399(5) . ?
C1_32 C6_32 1.401(5) . ?
C2_32 C3_32 1.389(5) . ?
C2_32 H2_32 0.9500 . ?
C3_32 C4_32 1.388(6) . ?
C3_32 Cl7_32 1.740(4) . ?
C4_32 C5_32 1.384(6) . ?
C4_32 H4_32 0.9500 . ?
C5_32 C6_32 1.382(5) . ?
C5_32 Cl8_32 1.753(4) . ?
C6_32 H6_32 0.9500 . ?
C1_33 C2_33 1.400(5) . ?
C1_33 C6_33 1.401(5) . ?
C2_33 C3_33 1.384(5) . ?
C2_33 H2_33 0.9500 . ?
C3_33 C4_33 1.386(6) . ?
C3_33 Cl7_33 1.744(4) . ?
C4_33 C5_33 1.376(6) . ?
C4_33 H4_33 0.9500 . ?
C5_33 C6_33 1.378(6) . ?
C5_33 Cl8_33 1.748(4) . ?
C6_33 H6_33 0.9500 . ?
C1_34 C2_34 1.393(5) . ?
C1_34 C6_34 1.399(5) . ?
C2_34 C3_34 1.379(6) . ?
C2_34 H2_34 0.9500 . ?
C3_34 C4_34 1.382(6) . ?
C3_34 Cl7_34 1.744(4) . ?
C4_34 C5_34 1.382(6) . ?
C4_34 H4_34 0.9500 . ?
C5_34 C6_34 1.388(6) . ?
C5_34 Cl8_34 1.748(4) . ?
C6_34 H6_34 0.9500 . ?

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
C1_1 Mn1_1 C2_1 88.46(18) . . ?
C1_1 Mn1_1 Ag1_1 119.3(2) . . ?
C2_1 Mn1_1 Ag1_1 73.0(2) . . ?
O1_1 C1_1 Mn1_1 178.6(4) . . ?
O2_1 C2_1 Mn1_1 174.5(4) . . ?
C3_1 Ag1_1 Mn2_1 43.1(4) . . ?
C3_1 Ag1_1 Mn1_1 138.7(5) . . ?
Mn2_1 Ag1_1 Mn1_1 158.8(4) . . ?
C4_1 Mn2_1 C3_1 88.8(8) . . ?
C4_1 Mn2_1 Ag1_1 122.8(5) . . ?
C3_1 Mn2_1 Ag1_1 68.1(6) . . ?
O3_1 C3_1 Mn2_1 174.5(17) . . ?
O3_1 C3_1 Ag1_1 115.5(13) . . ?
Mn2_1 C3_1 Ag1_1 68.8(7) . . ?
O4_1 C4_1 Mn2_1 177.4(13) . . ?
C3_101 Mn2_101 C4_101 88.3(5) . . ?
C3_101 Mn2_101 Ag1_101 72.2(4) . . ?
C4_101 Mn2_101 Ag1_101 117.4(3) . . ?
O3_101 C3_101 Mn2_101 170.9(10) . . ?
O4_101 C4_101 Mn2_101 177.2(8) . . ?
B1_2 C2_2 C4_2 110.3(3) . . ?
B1_2 C2_2 C3_2 108.9(3) . . ?
C4_2 C2_2 C3_2 109.2(3) . . ?
B1_2 C2_2 C5_2 112.2(3) . . ?
C4_2 C2_2 C5_2 108.4(3) . . ?
C3_2 C2_2 C5_2 107.8(3) . . ?
C2_2 C3_2 H3A_2 109.5 . . ?
C2_2 C3_2 H3B_2 109.5 . . ?
H3A_2 C3_2 H3B_2 109.5 . . ?
C2_2 C3_2 H3C_2 109.5 . . ?
H3A_2 C3_2 H3C_2 109.5 . . ?
H3B_2 C3_2 H3C_2 109.5 . . ?
C2_2 C4_2 H4A_2 109.5 . . ?
C2_2 C4_2 H4B_2 109.5 . . ?
H4A_2 C4_2 H4B_2 109.5 . . ?
C2_2 C4_2 H4C_2 109.5 . . ?
H4A_2 C4_2 H4C_2 109.5 . . ?
H4B_2 C4_2 H4C_2 109.5 . . ?
C2_2 C5_2 H5A_2 109.5 . . ?
C2_2 C5_2 H5B_2 109.5 . . ?
H5A_2 C5_2 H5B_2 109.5 . . ?
C2_2 C5_2 H5C_2 109.5 . . ?
H5A_2 C5_2 H5C_2 109.5 . . ?
H5B_2 C5_2 H5C_2 109.5 . . ?
B1_3 C2_3 C4_3 111.9(3) . . ?
B1_3 C2_3 C3_3 109.3(3) . . ?
C4_3 C2_3 C3_3 109.3(3) . . ?
B1_3 C2_3 C5_3 110.0(11) . . ?
C4_3 C2_3 C5_3 108.7(10) . . ?
C3_3 C2_3 C5_3 107.7(11) . . ?
C2_3 C3_3 H3A_3 109.5 . . ?
C2_3 C3_3 H3B_3 109.5 . . ?
H3A_3 C3_3 H3B_3 109.5 . . ?
C2_3 C3_3 H3C_3 109.5 . . ?
H3A_3 C3_3 H3C_3 109.5 . . ?
H3B_3 C3_3 H3C_3 109.5 . . ?
C2_3 C4_3 H4A_3 109.5 . . ?
C2_3 C4_3 H4B_3 109.5 . . ?
H4A_3 C4_3 H4B_3 109.5 . . ?
C2_3 C4_3 H4C_3 109.5 . . ?
H4A_3 C4_3 H4C_3 109.5 . . ?
H4B_3 C4_3 H4C_3 109.5 . . ?
C2_3 C5_3 H5A_3 109.5 . . ?
C2_3 C5_3 H5B_3 109.5 . . ?
H5A_3 C5_3 H5B_3 109.5 . . ?
C2_3 C5_3 H5C_3 109.5 . . ?
H5A_3 C5_3 H5C_3 109.5 . . ?
H5B_3 C5_3 H5C_3 109.5 . . ?
B1_103 C2_103 C5_103 107.8(7) . . ?
B1_103 C2_103 C4_103 112.0(3) . . ?
C5_103 C2_103 C4_103 108.4(6) . . ?
B1_103 C2_103 C3_103 109.4(3) . . ?
C5_103 C2_103 C3_103 109.9(7) . . ?
C4_103 C2_103 C3_103 109.3(3) . . ?
C2_103 C3_103 H3A_103 109.5 . . ?
C2_103 C3_103 H3B_103 109.5 . . ?
H3A_103 C3_103 H3B_103 109.5 . . ?
C2_103 C3_103 H3C_103 109.5 . . ?
H3A_103 C3_103 H3C_103 109.5 . . ?
H3B_103 C3_103 H3C_103 109.5 . . ?
C2_103 C4_103 H4A_103 109.5 . . ?
C2_103 C4_103 H4B_103 109.5 . . ?
H4A_103 C4_103 H4B_103 109.5 . . ?
C2_103 C4_103 H4C_103 109.5 . . ?
H4A_103 C4_103 H4C_103 109.5 . . ?
H4B_103 C4_103 H4C_103 109.5 . . ?
C2_103 C5_103 H5A_103 109.5 . . ?
C2_103 C5_103 H5B_103 109.5 . . ?
H5A_103 C5_103 H5B_103 109.5 . . ?
C2_103 C5_103 H5C_103 109.5 . . ?
H5A_103 C5_103 H5C_103 109.5 . . ?
H5B_103 C5_103 H5C_103 109.5 . . ?
C2_4 C1_4 C5_4 106.5(4) . . ?
C2_4 C1_4 H1_4 126.7 . . ?
C5_4 C1_4 H1_4 126.7 . . ?
C3_4 C2_4 C1_4 109.0(5) . . ?
C3_4 C2_4 H2_4 125.5 . . ?
C1_4 C2_4 H2_4 125.5 . . ?
C4_4 C3_4 C2_4 108.0(5) . . ?
C4_4 C3_4 H3_4 126.0 . . ?
C2_4 C3_4 H3_4 126.0 . . ?
C3_4 C4_4 C5_4 108.5(5) . . ?
C3_4 C4_4 H4_4 125.7 . . ?
C5_4 C4_4 H4_4 125.7 . . ?
C4_4 C5_4 C1_4 107.9(5) . . ?
C4_4 C5_4 H5_4 126.0 . . ?
C1_4 C5_4 H5_4 126.0 . . ?
C5_5 C1_5 C2_5 108.0 . . ?
C5_5 C1_5 H1_5 126.0 . . ?
C2_5 C1_5 H1_5 126.0 . . ?
C3_5 C2_5 C1_5 108.0 . . ?
C3_5 C2_5 H2_5 126.0 . . ?
C1_5 C2_5 H2_5 126.0 . . ?
C2_5 C3_5 C4_5 108.0 . . ?
C2_5 C3_5 H3_5 126.0 . . ?
C4_5 C3_5 H3_5 126.0 . . ?
C5_5 C4_5 C3_5 108.0 . . ?
C5_5 C4_5 H4_5 126.0 . . ?
C3_5 C4_5 H4_5 126.0 . . ?
C4_5 C5_5 C1_5 108.0 . . ?
C4_5 C5_5 H5_5 126.0 . . ?
C1_5 C5_5 H5_5 126.0 . . ?
C5_105 C1_105 C2_105 108.0 . . ?
C5_105 C1_105 H1_105 126.0 . . ?
C2_105 C1_105 H1_105 126.0 . . ?
C3_105 C2_105 C1_105 108.0 . . ?
C3_105 C2_105 H2_105 126.0 . . ?
C1_105 C2_105 H2_105 126.0 . . ?
C4_105 C3_105 C2_105 108.0 . . ?
C4_105 C3_105 H3_105 126.0 . . ?
C2_105 C3_105 H3_105 126.0 . . ?
C3_105 C4_105 C5_105 108.0 . . ?
C3_105 C4_105 H4_105 126.0 . . ?
C5_105 C4_105 H4_105 126.0 . . ?
C1_105 C5_105 C4_105 108.0 . . ?
C1_105 C5_105 H5_105 126.0 . . ?
C4_105 C5_105 H5_105 126.0 . . ?
C1_11 Mn1_11 C2_11 89.8(2) . . ?
O1_11 C1_11 Mn1_11 176.9(5) . . ?
O2_11 C2_11 Mn1_11 176.5(4) . . ?
O2_11 C2_11 Ag1_11 113.3(3) . . ?
Mn1_11 C2_11 Ag1_11 70.16(16) . . ?
Mn2_11 Ag1_11 C4_11 42.1(2) . . ?
Mn2_11 Ag1_11 C2_11 117.40(15) . . ?
C4_11 Ag1_11 C2_11 97.6(2) . . ?
Mn2_11 Ag1_11 Mn1_11 157.90(13) . . ?
C4_11 Ag1_11 Mn1_11 127.9(2) . . ?
C2_11 Ag1_11 Mn1_11 40.57(12) . . ?
C3_11 Mn2_11 C4_11 89.2(4) . . ?
C3_11 Mn2_11 Ag1_11 119.8(3) . . ?
C4_11 Mn2_11 Ag1_11 69.1(3) . . ?
O3_11 C3_11 Mn2_11 174.2(9) . . ?
O4_11 C4_11 Mn2_11 178.4(7) . . ?
O4_11 C4_11 Ag1_11 112.5(6) . . ?
Mn2_11 C4_11 Ag1_11 68.8(3) . . ?
C4_111 Mn2_111 C3_111 88.2(6) . . ?
C4_111 Mn2_111 Ag1_111 119.5(4) . . ?
C3_111 Mn2_111 Ag1_111 75.3(4) . . ?
O3_111 C3_111 Mn2_111 175.0(12) . . ?
O4_111 C4_111 Mn2_111 175.5(11) . . ?
B1_12 C2_12 C5_12 109.8(3) . . ?
B1_12 C2_12 C4_12 111.5(3) . . ?
C5_12 C2_12 C4_12 108.0(3) . . ?
B1_12 C2_12 C3_12 109.3(3) . . ?
C5_12 C2_12 C3_12 109.4(4) . . ?
C4_12 C2_12 C3_12 108.8(3) . . ?
C2_12 C3_12 H3A_12 109.5 . . ?
C2_12 C3_12 H3B_12 109.5 . . ?
H3A_12 C3_12 H3B_12 109.5 . . ?
C2_12 C3_12 H3C_12 109.5 . . ?
H3A_12 C3_12 H3C_12 109.5 . . ?
H3B_12 C3_12 H3C_12 109.5 . . ?
C2_12 C4_12 H4A_12 109.5 . . ?
C2_12 C4_12 H4B_12 109.5 . . ?
H4A_12 C4_12 H4B_12 109.5 . . ?
C2_12 C4_12 H4C_12 109.5 . . ?
H4A_12 C4_12 H4C_12 109.5 . . ?
H4B_12 C4_12 H4C_12 109.5 . . ?
C2_12 C5_12 H5A_12 109.5 . . ?
C2_12 C5_12 H5B_12 109.5 . . ?
H5A_12 C5_12 H5B_12 109.5 . . ?
C2_12 C5_12 H5C_12 109.5 . . ?
H5A_12 C5_12 H5C_12 109.5 . . ?
H5B_12 C5_12 H5C_12 109.5 . . ?
B1_13 C2_13 C4_13 112.1(3) . . ?
B1_13 C2_13 C3_13 109.0(3) . . ?
C4_13 C2_13 C3_13 109.3(3) . . ?
B1_13 C2_13 C5_13 103.9(6) . . ?
C4_13 C2_13 C5_13 120.3(6) . . ?
C3_13 C2_13 C5_13 101.2(7) . . ?
C2_13 C3_13 H3A_13 109.5 . . ?
C2_13 C3_13 H3B_13 109.5 . . ?
H3A_13 C3_13 H3B_13 109.5 . . ?
C2_13 C3_13 H3C_13 109.5 . . ?
H3A_13 C3_13 H3C_13 109.5 . . ?
H3B_13 C3_13 H3C_13 109.5 . . ?
C2_13 C4_13 H4A_13 109.5 . . ?
C2_13 C4_13 H4B_13 109.5 . . ?
H4A_13 C4_13 H4B_13 109.5 . . ?
C2_13 C4_13 H4C_13 109.5 . . ?
H4A_13 C4_13 H4C_13 109.5 . . ?
H4B_13 C4_13 H4C_13 109.5 . . ?
C2_13 C5_13 H5A_13 109.5 . . ?
C2_13 C5_13 H5B_13 109.5 . . ?
H5A_13 C5_13 H5B_13 109.5 . . ?
C2_13 C5_13 H5C_13 109.5 . . ?
H5A_13 C5_13 H5C_13 109.5 . . ?
H5B_13 C5_13 H5C_13 109.5 . . ?
C5_113 C2_113 B1_113 102.7(9) . . ?
C5_113 C2_113 C4_113 96.7(10) . . ?
B1_113 C2_113 C4_113 111.9(3) . . ?
C5_113 C2_113 C3_113 126.2(11) . . ?
B1_113 C2_113 C3_113 109.2(3) . . ?
C4_113 C2_113 C3_113 109.4(3) . . ?
C2_113 C3_113 H3A_113 109.5 . . ?
C2_113 C3_113 H3B_113 109.5 . . ?
H3A_113 C3_113 H3B_113 109.5 . . ?
C2_113 C3_113 H3C_113 109.5 . . ?
H3A_113 C3_113 H3C_113 109.5 . . ?
H3B_113 C3_113 H3C_113 109.5 . . ?
C2_113 C4_113 H4A_113 109.5 . . ?
C2_113 C4_113 H4B_113 109.5 . . ?
H4A_113 C4_113 H4B_113 109.5 . . ?
C2_113 C4_113 H4C_113 109.5 . . ?
H4A_113 C4_113 H4C_113 109.5 . . ?
H4B_113 C4_113 H4C_113 109.5 . . ?
C2_113 C5_113 H5A_113 109.5 . . ?
C2_113 C5_113 H5B_113 109.5 . . ?
H5A_113 C5_113 H5B_113 109.5 . . ?
C2_113 C5_113 H5C_113 109.5 . . ?
H5A_113 C5_113 H5C_113 109.5 . . ?
H5B_113 C5_113 H5C_113 109.5 . . ?
C5_14 C1_14 C2_14 108.0 . . ?
C5_14 C1_14 H1_14 126.0 . . ?
C2_14 C1_14 H1_14 126.0 . . ?
C3_14 C2_14 C1_14 108.0 . . ?
C3_14 C2_14 H2_14 126.0 . . ?
C1_14 C2_14 H2_14 126.0 . . ?
C4_14 C3_14 C2_14 108.0 . . ?
C4_14 C3_14 H3_14 126.0 . . ?
C2_14 C3_14 H3_14 126.0 . . ?
C5_14 C4_14 C3_14 108.0 . . ?
C5_14 C4_14 H4_14 126.0 . . ?
C3_14 C4_14 H4_14 126.0 . . ?
C4_14 C5_14 C1_14 108.0 . . ?
C4_14 C5_14 H5_14 126.0 . . ?
C1_14 C5_14 H5_14 126.0 . . ?
C5_114 C1_114 C2_114 110.8(8) . . ?
C5_114 C1_114 H1_114 124.6 . . ?
C2_114 C1_114 H1_114 124.6 . . ?
C1_114 C2_114 C3_114 106.1(7) . . ?
C1_114 C2_114 H2_114 126.9 . . ?
C3_114 C2_114 H2_114 126.9 . . ?
C2_114 C3_114 C4_114 109.9(7) . . ?
C2_114 C3_114 H3_114 125.1 . . ?
C4_114 C3_114 H3_114 125.1 . . ?
C3_114 C4_114 C5_114 105.5(7) . . ?
C3_114 C4_114 H4_114 127.2 . . ?
C5_114 C4_114 H4_114 127.2 . . ?
C1_114 C5_114 C4_114 107.7(8) . . ?
C1_114 C5_114 H5_114 126.2 . . ?
C4_114 C5_114 H5_114 126.2 . . ?
C5_15 C1_15 C2_15 108.0 . . ?
C5_15 C1_15 H1_15 126.0 . . ?
C2_15 C1_15 H1_15 126.0 . . ?
C1_15 C2_15 C3_15 108.0 . . ?
C1_15 C2_15 H2_15 126.0 . . ?
C3_15 C2_15 H2_15 126.0 . . ?
C4_15 C3_15 C2_15 108.0 . . ?
C4_15 C3_15 H3_15 126.0 . . ?
C2_15 C3_15 H3_15 126.0 . . ?
C3_15 C4_15 C5_15 108.0 . . ?
C3_15 C4_15 H4_15 126.0 . . ?
C5_15 C4_15 H4_15 126.0 . . ?
C1_15 C5_15 C4_15 108.0 . . ?
C1_15 C5_15 H5_15 126.0 . . ?
C4_15 C5_15 H5_15 126.0 . . ?
C5_115 C1_115 C2_115 108.0 . . ?
C5_115 C1_115 H1_115 126.0 . . ?
C2_115 C1_115 H1_115 126.0 . . ?
C3_115 C2_115 C1_115 108.0 . . ?
C3_115 C2_115 H2_115 126.0 . . ?
C1_115 C2_115 H2_115 126.0 . . ?
C2_115 C3_115 C4_115 108.0 . . ?
C2_115 C3_115 H3_115 126.0 . . ?
C4_115 C3_115 H3_115 126.0 . . ?
C3_115 C4_115 C5_115 108.0 . . ?
C3_115 C4_115 H4_115 126.0 . . ?
C5_115 C4_115 H4_115 126.0 . . ?
C1_115 C5_115 C4_115 108.0 . . ?
C1_115 C5_115 H5_115 126.0 . . ?
C4_115 C5_115 H5_115 126.0 . . ?
C6_21 C1_21 C2_21 116.0(3) . . ?
C6_21 C1_21 B1 123.5(3) . . ?
C2_21 C1_21 B1 120.2(3) . . ?
C3_21 C2_21 C1_21 121.5(4) . . ?
C3_21 C2_21 H2_21 119.3 . . ?
C1_21 C2_21 H2_21 119.3 . . ?
C2_21 C3_21 C4_21 122.7(4) . . ?
C2_21 C3_21 Cl7_21 119.3(3) . . ?
C4_21 C3_21 Cl7_21 118.0(3) . . ?
C5_21 C4_21 C3_21 116.0(4) . . ?
C5_21 C4_21 H4_21 122.0 . . ?
C3_21 C4_21 H4_21 122.0 . . ?
C4_21 C5_21 C6_21 122.8(4) . . ?
C4_21 C5_21 Cl8_21 117.5(3) . . ?
C6_21 C5_21 Cl8_21 119.7(3) . . ?
C5_21 C6_21 C1_21 121.0(4) . . ?
C5_21 C6_21 H6_21 119.5 . . ?
C1_21 C6_21 H6_21 119.5 . . ?
C6_22 C1_22 C2_22 116.4(3) . . ?
C6_22 C1_22 B1 121.7(3) . . ?
C2_22 C1_22 B1 121.4(3) . . ?
C3_22 C2_22 C1_22 120.9(3) . . ?
C3_22 C2_22 H2_22 119.5 . . ?
C1_22 C2_22 H2_22 119.5 . . ?
C4_22 C3_22 C2_22 122.5(3) . . ?
C4_22 C3_22 Cl7_22 118.1(3) . . ?
C2_22 C3_22 Cl7_22 119.4(3) . . ?
C5_22 C4_22 C3_22 116.5(3) . . ?
C5_22 C4_22 H4_22 121.8 . . ?
C3_22 C4_22 H4_22 121.8 . . ?
C4_22 C5_22 C6_22 122.7(3) . . ?
C4_22 C5_22 Cl8_22 118.0(3) . . ?
C6_22 C5_22 Cl8_22 119.2(3) . . ?
C5_22 C6_22 C1_22 121.0(3) . . ?
C5_22 C6_22 H6_22 119.5 . . ?
C1_22 C6_22 H6_22 119.5 . . ?
C2_23 C1_23 C6_23 117.0(3) . . ?
C2_23 C1_23 B1 119.9(3) . . ?
C6_23 C1_23 B1 122.9(3) . . ?
C3_23 C2_23 C1_23 120.9(3) . . ?
C3_23 C2_23 H2_23 119.5 . . ?
C1_23 C2_23 H2_23 119.5 . . ?
C4_23 C3_23 C2_23 122.3(3) . . ?
C4_23 C3_23 Cl7_23 118.0(3) . . ?
C2_23 C3_23 Cl7_23 119.7(3) . . ?
C5_23 C4_23 C3_23 116.8(3) . . ?
C5_23 C4_23 H4_23 121.6 . . ?
C3_23 C4_23 H4_23 121.6 . . ?
C4_23 C5_23 C6_23 122.8(4) . . ?
C4_23 C5_23 Cl8_23 117.8(3) . . ?
C6_23 C5_23 Cl8_23 119.4(3) . . ?
C5_23 C6_23 C1_23 120.2(4) . . ?
C5_23 C6_23 H6_23 119.9 . . ?
C1_23 C6_23 H6_23 119.9 . . ?
C6_24 C1_24 C2_24 116.5(3) . . ?
C6_24 C1_24 B1 120.8(3) . . ?
C2_24 C1_24 B1 122.5(3) . . ?
C3_24 C2_24 C1_24 120.9(4) . . ?
C3_24 C2_24 H2_24 119.6 . . ?
C1_24 C2_24 H2_24 119.6 . . ?
C4_24 C3_24 C2_24 122.1(4) . . ?
C4_24 C3_24 Cl7_24 118.0(3) . . ?
C2_24 C3_24 Cl7_24 119.8(3) . . ?
C5_24 C4_24 C3_24 116.9(4) . . ?
C5_24 C4_24 H4_24 121.6 . . ?
C3_24 C4_24 H4_24 121.6 . . ?
C4_24 C5_24 C6_24 122.4(4) . . ?
C4_24 C5_24 Cl8_24 118.7(3) . . ?
C6_24 C5_24 Cl8_24 118.9(3) . . ?
C5_24 C6_24 C1_24 121.1(4) . . ?
C5_24 C6_24 H6_24 119.4 . . ?
C1_24 C6_24 H6_24 119.4 . . ?
C2_31 C1_31 C6_31 116.1(4) . . ?
C2_31 C1_31 B2 121.9(4) . . ?
C6_31 C1_31 B2 121.9(4) . . ?
C3_31 C2_31 C1_31 120.9(5) . . ?
C3_31 C2_31 H2_31 119.6 . . ?
C1_31 C2_31 H2_31 119.6 . . ?
C4_31 C3_31 C2_31 122.2(5) . . ?
C4_31 C3_31 Cl7_31 118.2(4) . . ?
C2_31 C3_31 Cl7_31 119.6(4) . . ?
C3_31 C4_31 C5_31 117.4(5) . . ?
C3_31 C4_31 H4_31 121.3 . . ?
C5_31 C4_31 H4_31 121.3 . . ?
C6_31 C5_31 C4_31 121.4(5) . . ?
C6_31 C5_31 Cl8_31 120.7(4) . . ?
C4_31 C5_31 Cl8_31 117.8(4) . . ?
C5_31 C6_31 C1_31 122.0(4) . . ?
C5_31 C6_31 H6_31 119.0 . . ?
C1_31 C6_31 H6_31 119.0 . . ?
C2_131 C1_131 C6_131 120.0 . . ?
C2_131 C1_131 B2 126.6(8) . . ?
C6_131 C1_131 B2 113.4(8) . . ?
C3_131 C2_131 C1_131 120.0 . . ?
C3_131 C2_131 H2_131 120.0 . . ?
C1_131 C2_131 H2_131 120.0 . . ?
C4_131 C3_131 C2_131 120.0 . . ?
C4_131 C3_131 Cl7_131 120.1(8) . . ?
C2_131 C3_131 Cl7_131 119.9(8) . . ?
C3_131 C4_131 C5_131 120.0 . . ?
C3_131 C4_131 H4_131 120.0 . . ?
C5_131 C4_131 H4_131 120.0 . . ?
C4_131 C5_131 C6_131 120.0 . . ?
C4_131 C5_131 Cl8_131 118.4(9) . . ?
C6_131 C5_131 Cl8_131 121.6(9) . . ?
C5_131 C6_131 C1_131 120.0 . . ?
C5_131 C6_131 H6_131 120.0 . . ?
C1_131 C6_131 H6_131 120.0 . . ?
C2_32 C1_32 C6_32 116.7(3) . . ?
C2_32 C1_32 B2 121.1(3) . . ?
C6_32 C1_32 B2 122.0(3) . . ?
C3_32 C2_32 C1_32 121.2(4) . . ?
C3_32 C2_32 H2_32 119.4 . . ?
C1_32 C2_32 H2_32 119.4 . . ?
C4_32 C3_32 C2_32 122.0(3) . . ?
C4_32 C3_32 Cl7_32 118.4(3) . . ?
C2_32 C3_32 Cl7_32 119.6(3) . . ?
C5_32 C4_32 C3_32 116.5(3) . . ?
C5_32 C4_32 H4_32 121.8 . . ?
C3_32 C4_32 H4_32 121.8 . . ?
C6_32 C5_32 C4_32 122.7(4) . . ?
C6_32 C5_32 Cl8_32 119.6(3) . . ?
C4_32 C5_32 Cl8_32 117.7(3) . . ?
C5_32 C6_32 C1_32 120.9(3) . . ?
C5_32 C6_32 H6_32 119.5 . . ?
C1_32 C6_32 H6_32 119.5 . . ?
C2_33 C1_33 C6_33 116.6(3) . . ?
C2_33 C1_33 B2 121.9(3) . . ?
C6_33 C1_33 B2 121.1(3) . . ?
C3_33 C2_33 C1_33 121.0(4) . . ?
C3_33 C2_33 H2_33 119.5 . . ?
C1_33 C2_33 H2_33 119.5 . . ?
C2_33 C3_33 C4_33 121.9(4) . . ?
C2_33 C3_33 Cl7_33 119.5(3) . . ?
C4_33 C3_33 Cl7_33 118.6(3) . . ?
C5_33 C4_33 C3_33 117.1(4) . . ?
C5_33 C4_33 H4_33 121.4 . . ?
C3_33 C4_33 H4_33 121.4 . . ?
C4_33 C5_33 C6_33 122.1(4) . . ?
C4_33 C5_33 Cl8_33 118.2(3) . . ?
C6_33 C5_33 Cl8_33 119.7(3) . . ?
C5_33 C6_33 C1_33 121.3(4) . . ?
C5_33 C6_33 H6_33 119.4 . . ?
C1_33 C6_33 H6_33 119.4 . . ?
C2_34 C1_34 C6_34 116.3(3) . . ?
C2_34 C1_34 B2 119.3(3) . . ?
C6_34 C1_34 B2 124.3(3) . . ?
C3_34 C2_34 C1_34 121.8(4) . . ?
C3_34 C2_34 H2_34 119.1 . . ?
C1_34 C2_34 H2_34 119.1 . . ?
C2_34 C3_34 C4_34 122.2(4) . . ?
C2_34 C3_34 Cl7_34 118.0(3) . . ?
C4_34 C3_34 Cl7_34 119.7(3) . . ?
C3_34 C4_34 C5_34 116.1(4) . . ?
C3_34 C4_34 H4_34 121.9 . . ?
C5_34 C4_34 H4_34 121.9 . . ?
C4_34 C5_34 C6_34 122.8(4) . . ?
C4_34 C5_34 Cl8_34 117.9(3) . . ?
C6_34 C5_34 Cl8_34 119.3(3) . . ?
C5_34 C6_34 C1_34 120.7(4) . . ?
C5_34 C6_34 H6_34 119.6 . . ?
C1_34 C6_34 H6_34 119.6 . . ?

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
C5_4 C1_4 C2_4 C3_4 0.8(5) . . . . ?
C1_4 C2_4 C3_4 C4_4 -0.8(6) . . . . ?
C2_4 C3_4 C4_4 C5_4 0.5(6) . . . . ?
C3_4 C4_4 C5_4 C1_4 0.0(5) . . . . ?
C2_4 C1_4 C5_4 C4_4 -0.5(5) . . . . ?
C5_5 C1_5 C2_5 C3_5 0.0 . . . . ?
C1_5 C2_5 C3_5 C4_5 0.0 . . . . ?
C2_5 C3_5 C4_5 C5_5 0.0 . . . . ?
C3_5 C4_5 C5_5 C1_5 0.0 . . . . ?
C2_5 C1_5 C5_5 C4_5 0.0 . . . . ?
C5_105 C1_105 C2_105 C3_105 0.0 . . . . ?
C1_105 C2_105 C3_105 C4_105 0.0 . . . . ?
C2_105 C3_105 C4_105 C5_105 0.0 . . . . ?
C2_105 C1_105 C5_105 C4_105 0.0 . . . . ?
C3_105 C4_105 C5_105 C1_105 0.0 . . . . ?
C1_11 Mn1_11 C2_11 Ag1_11 -124.18(18) . . . . ?
C3_11 Mn2_11 C4_11 Ag1_11 122.4(3) . . . . ?
C5_14 C1_14 C2_14 C3_14 0.0 . . . . ?
C1_14 C2_14 C3_14 C4_14 0.0 . . . . ?
C2_14 C3_14 C4_14 C5_14 0.0 . . . . ?
C3_14 C4_14 C5_14 C1_14 0.0 . . . . ?
C2_14 C1_14 C5_14 C4_14 0.0 . . . . ?
C5_114 C1_114 C2_114 C3_114 -0.8(9) . . . . ?
C1_114 C2_114 C3_114 C4_114 0.9(9) . . . . ?
C2_114 C3_114 C4_114 C5_114 -0.6(8) . . . . ?
C2_114 C1_114 C5_114 C4_114 0.4(9) . . . . ?
C3_114 C4_114 C5_114 C1_114 0.1(8) . . . . ?
C5_15 C1_15 C2_15 C3_15 0.0 . . . . ?
C1_15 C2_15 C3_15 C4_15 0.0 . . . . ?
C2_15 C3_15 C4_15 C5_15 0.0 . . . . ?
C2_15 C1_15 C5_15 C4_15 0.0 . . . . ?
C3_15 C4_15 C5_15 C1_15 0.0 . . . . ?
C5_115 C1_115 C2_115 C3_115 0.0 . . . . ?
C1_115 C2_115 C3_115 C4_115 0.0 . . . . ?
C2_115 C3_115 C4_115 C5_115 0.0 . . . . ?
C2_115 C1_115 C5_115 C4_115 0.0 . . . . ?
C3_115 C4_115 C5_115 C1_115 0.0 . . . . ?
C6_21 C1_21 C2_21 C3_21 0.3(6) . . . . ?
B1 C1_21 C2_21 C3_21 174.6(4) . . . . ?
C1_21 C2_21 C3_21 C4_21 -0.4(6) . . . . ?
C1_21 C2_21 C3_21 Cl7_21 -178.1(3) . . . . ?
C2_21 C3_21 C4_21 C5_21 0.3(6) . . . . ?
Cl7_21 C3_21 C4_21 C5_21 178.1(3) . . . . ?
C3_21 C4_21 C5_21 C6_21 -0.1(6) . . . . ?
C3_21 C4_21 C5_21 Cl8_21 -180.0(3) . . . . ?
C4_21 C5_21 C6_21 C1_21 -0.1(6) . . . . ?
Cl8_21 C5_21 C6_21 C1_21 179.8(3) . . . . ?
C2_21 C1_21 C6_21 C5_21 0.0(5) . . . . ?
B1 C1_21 C6_21 C5_21 -174.1(3) . . . . ?
C6_22 C1_22 C2_22 C3_22 1.0(5) . . . . ?
B1 C1_22 C2_22 C3_22 173.1(3) . . . . ?
C1_22 C2_22 C3_22 C4_22 0.2(5) . . . . ?
C1_22 C2_22 C3_22 Cl7_22 -177.9(3) . . . . ?
C2_22 C3_22 C4_22 C5_22 -1.2(5) . . . . ?
Cl7_22 C3_22 C4_22 C5_22 176.8(3) . . . . ?
C3_22 C4_22 C5_22 C6_22 1.1(5) . . . . ?
C3_22 C4_22 C5_22 Cl8_22 -178.1(3) . . . . ?
C4_22 C5_22 C6_22 C1_22 0.0(6) . . . . ?
Cl8_22 C5_22 C6_22 C1_22 179.2(3) . . . . ?
C2_22 C1_22 C6_22 C5_22 -1.0(5) . . . . ?
B1 C1_22 C6_22 C5_22 -173.2(3) . . . . ?
C6_23 C1_23 C2_23 C3_23 -0.9(5) . . . . ?
B1 C1_23 C2_23 C3_23 -176.2(3) . . . . ?
C1_23 C2_23 C3_23 C4_23 -0.5(6) . . . . ?
C1_23 C2_23 C3_23 Cl7_23 179.4(3) . . . . ?
C2_23 C3_23 C4_23 C5_23 0.6(6) . . . . ?
Cl7_23 C3_23 C4_23 C5_23 -179.3(3) . . . . ?
C3_23 C4_23 C5_23 C6_23 0.8(6) . . . . ?
C3_23 C4_23 C5_23 Cl8_23 -177.9(3) . . . . ?
C4_23 C5_23 C6_23 C1_23 -2.3(6) . . . . ?
Cl8_23 C5_23 C6_23 C1_23 176.3(3) . . . . ?
C2_23 C1_23 C6_23 C5_23 2.3(5) . . . . ?
B1 C1_23 C6_23 C5_23 177.4(3) . . . . ?
C6_24 C1_24 C2_24 C3_24 -1.4(6) . . . . ?
B1 C1_24 C2_24 C3_24 -176.1(3) . . . . ?
C1_24 C2_24 C3_24 C4_24 1.1(6) . . . . ?
C1_24 C2_24 C3_24 Cl7_24 -177.8(3) . . . . ?
C2_24 C3_24 C4_24 C5_24 0.0(6) . . . . ?
Cl7_24 C3_24 C4_24 C5_24 178.9(3) . . . . ?
C3_24 C4_24 C5_24 C6_24 -0.8(6) . . . . ?
C3_24 C4_24 C5_24 Cl8_24 179.2(3) . . . . ?
C4_24 C5_24 C6_24 C1_24 0.5(7) . . . . ?
Cl8_24 C5_24 C6_24 C1_24 -179.5(3) . . . . ?
C2_24 C1_24 C6_24 C5_24 0.6(6) . . . . ?
B1 C1_24 C6_24 C5_24 175.4(4) . . . . ?
C6_31 C1_31 C2_31 C3_31 0.5(7) . . . . ?
B2 C1_31 C2_31 C3_31 176.0(4) . . . . ?
C1_31 C2_31 C3_31 C4_31 -0.6(8) . . . . ?
C1_31 C2_31 C3_31 Cl7_31 178.2(4) . . . . ?
C2_31 C3_31 C4_31 C5_31 -0.3(8) . . . . ?
Cl7_31 C3_31 C4_31 C5_31 -179.1(4) . . . . ?
C3_31 C4_31 C5_31 C6_31 1.2(7) . . . . ?
C3_31 C4_31 C5_31 Cl8_31 178.7(4) . . . . ?
C4_31 C5_31 C6_31 C1_31 -1.3(8) . . . . ?
Cl8_31 C5_31 C6_31 C1_31 -178.7(4) . . . . ?
C2_31 C1_31 C6_31 C5_31 0.4(7) . . . . ?
B2 C1_31 C6_31 C5_31 -175.0(5) . . . . ?
C6_131 C1_131 C2_131 C3_131 0.0 . . . . ?
B2 C1_131 C2_131 C3_131 177.6(14) . . . . ?
C1_131 C2_131 C3_131 C4_131 0.0 . . . . ?
C1_131 C2_131 C3_131 Cl7_131 178.5(12) . . . . ?
C2_131 C3_131 C4_131 C5_131 0.0 . . . . ?
Cl7_131 C3_131 C4_131 C5_131 -178.5(12) . . . . ?
C3_131 C4_131 C5_131 C6_131 0.0 . . . . ?
C3_131 C4_131 C5_131 Cl8_131 179.6(12) . . . . ?
C4_131 C5_131 C6_131 C1_131 0.0 . . . . ?
Cl8_131 C5_131 C6_131 C1_131 -179.6(13) . . . . ?
C2_131 C1_131 C6_131 C5_131 0.0 . . . . ?
B2 C1_131 C6_131 C5_131 -177.9(12) . . . . ?
C6_32 C1_32 C2_32 C3_32 -1.5(5) . . . . ?
B2 C1_32 C2_32 C3_32 -177.3(3) . . . . ?
C1_32 C2_32 C3_32 C4_32 -0.3(5) . . . . ?
C1_32 C2_32 C3_32 Cl7_32 -179.2(3) . . . . ?
C2_32 C3_32 C4_32 C5_32 1.4(5) . . . . ?
Cl7_32 C3_32 C4_32 C5_32 -179.7(3) . . . . ?
C3_32 C4_32 C5_32 C6_32 -0.7(5) . . . . ?
C3_32 C4_32 C5_32 Cl8_32 -178.8(3) . . . . ?
C4_32 C5_32 C6_32 C1_32 -1.2(6) . . . . ?
Cl8_32 C5_32 C6_32 C1_32 176.9(3) . . . . ?
C2_32 C1_32 C6_32 C5_32 2.3(5) . . . . ?
B2 C1_32 C6_32 C5_32 177.9(3) . . . . ?
C6_33 C1_33 C2_33 C3_33 -2.7(6) . . . . ?
B2 C1_33 C2_33 C3_33 -175.3(4) . . . . ?
C1_33 C2_33 C3_33 C4_33 1.3(6) . . . . ?
C1_33 C2_33 C3_33 Cl7_33 -178.6(3) . . . . ?
C2_33 C3_33 C4_33 C5_33 0.9(6) . . . . ?
Cl7_33 C3_33 C4_33 C5_33 -179.1(3) . . . . ?
C3_33 C4_33 C5_33 C6_33 -1.7(6) . . . . ?
C3_33 C4_33 C5_33 Cl8_33 178.3(3) . . . . ?
C4_33 C5_33 C6_33 C1_33 0.2(6) . . . . ?
Cl8_33 C5_33 C6_33 C1_33 -179.8(3) . . . . ?
C2_33 C1_33 C6_33 C5_33 2.0(5) . . . . ?
B2 C1_33 C6_33 C5_33 174.6(3) . . . . ?
C6_34 C1_34 C2_34 C3_34 -0.1(6) . . . . ?
B2 C1_34 C2_34 C3_34 176.3(4) . . . . ?
C1_34 C2_34 C3_34 C4_34 0.5(7) . . . . ?
C1_34 C2_34 C3_34 Cl7_34 176.3(3) . . . . ?
C2_34 C3_34 C4_34 C5_34 0.1(8) . . . . ?
Cl7_34 C3_34 C4_34 C5_34 -175.7(4) . . . . ?
C3_34 C4_34 C5_34 C6_34 -1.0(9) . . . . ?
C3_34 C4_34 C5_34 Cl8_34 176.7(4) . . . . ?
C4_34 C5_34 C6_34 C1_34 1.4(8) . . . . ?
Cl8_34 C5_34 C6_34 C1_34 -176.3(4) . . . . ?
C2_34 C1_34 C6_34 C5_34 -0.7(7) . . . . ?
B2 C1_34 C6_34 C5_34 -177.0(4) . . . . ?

_refine_diff_density_max         2.362
_refine_diff_density_min         -1.252
_refine_diff_density_rms         0.103

_shelxl_version_number           2014/6

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_10
_database_code_depnum_ccdc_archive 'CCDC 1033291'
_audit_update_record             
;
2014-11-07 deposited with the CCDC.
2015-03-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        10
_chemical_name_common            ?
_chemical_formula_moiety         'C22 H28 B2 Cu Mn2 O4, C24 H12 B Cl8, C7 H8'

_chemical_formula_sum            'C53 H48 B3 Cl8 Cu Mn2 O4'
_chemical_formula_weight         1238.36

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 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.0743(18)
_cell_length_b                   36.198(9)
_cell_length_c                   13.711(4)
_cell_angle_alpha                90
_cell_angle_beta                 93.21(2)
_cell_angle_gamma                90
_cell_volume                     5487(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9755
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      27.46

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_F_000             2512
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.165
_exptl_crystal_size_mid          0.158
_exptl_crystal_size_min          0.074
_exptl_absorpt_coefficient_mu    1.271
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6532
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'Sadabs 2008/1 (Bruker 2008)'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2.00 0.00 1.00 0.0720
-2.00 0.00 -1.00 0.0710
2.00 1.00 0.00 0.0770
1.00 2.00 0.00 0.0690
-1.00 2.00 0.00 0.0670
2.00 -1.00 -2.00 0.0700
0.00 -1.00 1.00 0.0620
1.00 -1.00 -2.00 0.0640
0.00 -1.00 2.00 0.0690
0.00 1.00 -2.00 0.0450
1.00 -2.00 2.00 0.0500
-1.00 2.00 -2.00 0.0540
0.00 -1.00 0.00 0.0030
0.00 1.00 0.00 0.0370

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ImS
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            132784
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_av_R_equivalents  0.0571
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.250
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11212
_reflns_number_gt                9807
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 ver. 2012.4-3 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. 8.18C (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. 8.18C (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_refine_special_details          
;
The atomic displacement parameters (ADPs) of disordered Cp-ring (residues 1 and 11) were fixed to opposite atoms from second residue and their direction was restrained with DELU keyword ('rigid bond' restraint). The ADPs of Methyl-atoms of disordered tert-butyl group (residues 4 and 14) were restrained with similarity restraint SIMU, rigid bond restraint DELU and with ISOR keyword to approximate isotropic behavior. The coordinates of atoms belonging to disordered parts of toluene molecule (residues 9, 19 and 29) were fitted to idealized geometry and were refined isotropically.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0317P)²+21.5024P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   iterative
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11212
_refine_ls_number_parameters     648
_refine_ls_number_restraints     128
_refine_ls_R_factor_all          0.0821
_refine_ls_R_factor_gt           0.0687
_refine_ls_wR_factor_ref         0.1370
_refine_ls_wR_factor_gt          0.1331
_refine_ls_goodness_of_fit_ref   1.229
_refine_ls_restrained_S_all      1.226
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.37671(5) 0.88900(2) 0.07938(4) 0.02258(13) Uani 1 1 d . . . . .
O1 O 0.0897(3) 0.80896(11) -0.0530(3) 0.0403(9) Uani 1 1 d . . . . .
C1 C 0.1799(4) 0.81517(14) -0.0122(4) 0.0311(11) Uani 1 1 d . . . . .
Mn1 Mn 0.32215(6) 0.82419(2) 0.05206(5) 0.02606(17) Uani 1 1 d . . . . .
Mn2 Mn 0.47797(6) 0.93932(2) 0.17187(5) 0.02083(15) Uani 1 1 d . . . . .
O2 O 0.1906(3) 0.85696(10) 0.2125(2) 0.0376(8) Uani 1 1 d . . . . .
C2 C 0.2436(4) 0.84597(14) 0.1488(4) 0.0297(10) Uani 1 1 d . . . . .
O4 O 0.4772(4) 1.01502(12) 0.0978(4) 0.0642(13) Uani 1 1 d . . . . .
C4 C 0.4788(5) 0.98502(15) 0.1233(4) 0.0381(12) Uani 1 1 d . . . . .
B2 B 0.3243(5) 0.94454(14) 0.1120(3) 0.0227(10) Uani 1 1 d . . . . .
B1 B 0.3317(5) 0.85663(15) -0.0515(4) 0.0275(12) Uani 1 1 d . . . . .
C3 C 0.5728(4) 0.92250(16) 0.0779(4) 0.0374(12) Uani 1 1 d . . . . .
O3 O 0.6388(3) 0.91268(15) 0.0224(3) 0.0611(13) Uani 1 1 d . . . . .
B3 B 0.4567(4) 0.61254(13) -0.0205(3) 0.0164(9) Uani 1 1 d . . . . .
C1_1 C 0.4842(8) 0.8100(3) 0.1366(10) 0.051(3) Uani 0.684(16) 1 d G . P A 1
H1_1 H 0.5257 0.8261 0.1816 0.062 Uiso 0.684(16) 1 calc R U P A 1
C2_1 C 0.5024(6) 0.80734(18) 0.0351(11) 0.041(3) Uani 0.684(16) 1 d G . P A 1
H2_1 H 0.5582 0.8214 0.0003 0.049 Uiso 0.684(16) 1 calc R U P A 1
C3_1 C 0.4224(10) 0.7800(3) -0.0053(4) 0.041(2) Uani 0.684(16) 1 d G . P A 1
H3_1 H 0.4154 0.7725 -0.0718 0.049 Uiso 0.684(16) 1 calc R U P A 1
C4_1 C 0.3549(6) 0.76568(18) 0.0712(8) 0.042(3) Uani 0.684(16) 1 d G . P A 1
H4_1 H 0.2947 0.7470 0.0649 0.051 Uiso 0.684(16) 1 calc R U P A 1
C5_1 C 0.3930(11) 0.7842(3) 0.1589(4) 0.041(2) Uani 0.684(16) 1 d G . P A 1
H5_1 H 0.3629 0.7801 0.2215 0.049 Uiso 0.684(16) 1 calc R U P A 1
C1_11 C 0.394(2) 0.7738(6) 0.0012(17) 0.051(3) Uani 0.316(16) 1 d G . P A 2
H1_11 H 0.3565 0.7597 -0.0506 0.062 Uiso 0.316(16) 1 calc R U P A 2
C2_11 C 0.3706(17) 0.7706(6) 0.102(2) 0.041(3) Uani 0.316(16) 1 d G . P A 2
H2_11 H 0.3153 0.7539 0.1289 0.049 Uiso 0.316(16) 1 calc R U P A 2
C3_11 C 0.445(2) 0.7966(7) 0.1545(8) 0.041(2) Uani 0.316(16) 1 d G . P A 2
H3_11 H 0.4475 0.8004 0.2231 0.049 Uiso 0.316(16) 1 calc R U P A 2
C4_11 C 0.5133(15) 0.8160(4) 0.087(2) 0.042(3) Uani 0.316(16) 1 d G . P A 2
H4_11 H 0.5704 0.8350 0.1019 0.051 Uiso 0.316(16) 1 calc R U P A 2
C5_11 C 0.4819(19) 0.8019(7) -0.0081(13) 0.041(2) Uani 0.316(16) 1 d G . P A 2
H5_11 H 0.5142 0.8099 -0.0673 0.049 Uiso 0.316(16) 1 calc R U P A 2
C1_2 C 0.4762(6) 0.90036(16) 0.2888(4) 0.0472(15) Uani 1 1 d . . . . .
H1_2 H 0.4506 0.8754 0.2806 0.057 Uiso 1 1 calc R U . . .
C2_2 C 0.5956(5) 0.91343(15) 0.2825(3) 0.0380(12) Uani 1 1 d . . . . .
H2_2 H 0.6645 0.8989 0.2700 0.046 Uiso 1 1 calc R U . . .
C3_2 C 0.5943(4) 0.95148(15) 0.2981(3) 0.0338(11) Uani 1 1 d . . . . .
H3_2 H 0.6619 0.9676 0.2974 0.041 Uiso 1 1 calc R U . . .
C4_2 C 0.4752(5) 0.96166(16) 0.3148(3) 0.0377(12) Uani 1 1 d . . . . .
H4_2 H 0.4482 0.9860 0.3280 0.045 Uiso 1 1 calc R U . . .
C5_2 C 0.4028(5) 0.92999(18) 0.3088(3) 0.0418(14) Uani 1 1 d . . . . .
H5_2 H 0.3182 0.9290 0.3171 0.050 Uiso 1 1 calc R U . . .
C1_3 C 0.3360(4) 0.87235(15) -0.1563(3) 0.0347(12) Uani 1 1 d . . . . .
C2_3 C 0.4029(6) 0.9089(2) -0.1570(4) 0.066(2) Uani 1 1 d . . . . .
H2A_3 H 0.3645 0.9265 -0.1139 0.099 Uiso 1 1 calc R U . . .
H2B_3 H 0.4000 0.9188 -0.2236 0.099 Uiso 1 1 calc R U . . .
H2C_3 H 0.4873 0.9052 -0.1338 0.099 Uiso 1 1 calc R U . . .
C3_3 C 0.2072(5) 0.87784(16) -0.2008(4) 0.0418(13) Uani 1 1 d . . . . .
H3A_3 H 0.1648 0.8541 -0.2034 0.063 Uiso 1 1 calc R U . . .
H3B_3 H 0.2106 0.8878 -0.2671 0.063 Uiso 1 1 calc R U . . .
H3C_3 H 0.1638 0.8952 -0.1605 0.063 Uiso 1 1 calc R U . . .
C4_3 C 0.4003(7) 0.8439(3) -0.2190(5) 0.081(3) Uani 1 1 d . . . . .
H4A_3 H 0.4848 0.8414 -0.1947 0.121 Uiso 1 1 calc R U . . .
H4B_3 H 0.3972 0.8521 -0.2871 0.121 Uiso 1 1 calc R U . . .
H4C_3 H 0.3597 0.8199 -0.2149 0.121 Uiso 1 1 calc R U . . .
C1_4 C 0.1992(4) 0.96095(13) 0.0816(3) 0.0272(10) Uani 0.579(18) 1 d . . P B 1
C2_4 C 0.0960(13) 0.9330(4) 0.0960(14) 0.057(4) Uani 0.579(18) 1 d . U P B 1
H2A_4 H 0.0998 0.9246 0.1640 0.085 Uiso 0.579(18) 1 calc R U P B 1
H2B_4 H 0.0178 0.9450 0.0807 0.085 Uiso 0.579(18) 1 calc R U P B 1
H2C_4 H 0.1048 0.9119 0.0525 0.085 Uiso 0.579(18) 1 calc R U P B 1
C3_4 C 0.1816(14) 0.9948(5) 0.1462(12) 0.049(4) Uani 0.579(18) 1 d . . P B 1
H3A_4 H 0.1848 0.9872 0.2149 0.073 Uiso 0.579(18) 1 calc R U P B 1
H3B_4 H 0.2458 1.0128 0.1362 0.073 Uiso 0.579(18) 1 calc R U P B 1
H3C_4 H 0.1028 1.0060 0.1289 0.073 Uiso 0.579(18) 1 calc R U P B 1
C4_4 C 0.1935(11) 0.9742(4) -0.0242(8) 0.043(3) Uani 0.579(18) 1 d . U P B 1
H4A_4 H 0.2045 0.9531 -0.0677 0.064 Uiso 0.579(18) 1 calc R U P B 1
H4B_4 H 0.1146 0.9856 -0.0401 0.064 Uiso 0.579(18) 1 calc R U P B 1
H4C_4 H 0.2576 0.9924 -0.0328 0.064 Uiso 0.579(18) 1 calc R U P B 1
C1_14 C 0.1992(4) 0.96095(13) 0.0816(3) 0.0272(10) Uani 0.421(18) 1 d . . P B 2
C2_14 C 0.2104(15) 0.9917(6) 0.0033(13) 0.045(4) Uani 0.421(18) 1 d . U P B 2
H2A_14 H 0.2687 1.0103 0.0277 0.067 Uiso 0.421(18) 1 calc R U P B 2
H2B_14 H 0.2381 0.9807 -0.0569 0.067 Uiso 0.421(18) 1 calc R U P B 2
H2C_14 H 0.1313 1.0033 -0.0102 0.067 Uiso 0.421(18) 1 calc R U P B 2
C3_14 C 0.1551(18) 0.9798(6) 0.1734(13) 0.040(5) Uani 0.421(18) 1 d . . P B 2
H3A_14 H 0.2142 0.9984 0.1965 0.059 Uiso 0.421(18) 1 calc R U P B 2
H3B_14 H 0.0770 0.9917 0.1577 0.059 Uiso 0.421(18) 1 calc R U P B 2
H3C_14 H 0.1460 0.9612 0.2246 0.059 Uiso 0.421(18) 1 calc R U P B 2
C4_14 C 0.1109(18) 0.9326(6) 0.0452(17) 0.048(4) Uani 0.421(18) 1 d . U P B 2
H4A_14 H 0.1403 0.9208 -0.0134 0.071 Uiso 0.421(18) 1 calc R U P B 2
H4B_14 H 0.1016 0.9138 0.0958 0.071 Uiso 0.421(18) 1 calc R U P B 2
H4C_14 H 0.0326 0.9443 0.0290 0.071 Uiso 0.421(18) 1 calc R U P B 2
C1_5 C 0.5091(4) 0.57279(11) -0.0563(3) 0.0160(8) Uani 1 1 d . . . . .
C2_5 C 0.6193(3) 0.55830(11) -0.0178(3) 0.0158(8) Uani 1 1 d . . . . .
H2_5 H 0.6693 0.5729 0.0256 0.019 Uiso 1 1 calc R U . . .
C3_5 C 0.6557(3) 0.52332(11) -0.0420(3) 0.0172(8) Uani 1 1 d . . . . .
C4_5 C 0.5868(4) 0.50047(11) -0.1045(3) 0.0182(8) Uani 1 1 d . . . . .
H4_5 H 0.6128 0.4763 -0.1207 0.022 Uiso 1 1 calc R U . . .
C5_5 C 0.4786(4) 0.51477(11) -0.1415(3) 0.0184(8) Uani 1 1 d . . . . .
C6_5 C 0.4399(4) 0.54987(11) -0.1194(3) 0.0173(8) Uani 1 1 d . . . . .
H6_5 H 0.3648 0.5586 -0.1475 0.021 Uiso 1 1 calc R U . . .
Cl7_5 Cl 0.79464(9) 0.50665(3) 0.00673(8) 0.0251(2) Uani 1 1 d . . . . .
Cl8_5 Cl 0.38826(10) 0.48724(3) -0.22190(8) 0.0264(2) Uani 1 1 d . . . . .
C1_6 C 0.3672(4) 0.60217(11) 0.0673(3) 0.0179(8) Uani 1 1 d . . . . .
C2_6 C 0.2468(4) 0.59248(11) 0.0465(3) 0.0189(9) Uani 1 1 d . . . . .
H2_6 H 0.2146 0.5936 -0.0191 0.023 Uiso 1 1 calc R U . . .
C3_6 C 0.1731(4) 0.58130(12) 0.1187(3) 0.0227(9) Uani 1 1 d . . . . .
C4_6 C 0.2139(4) 0.57968(13) 0.2159(3) 0.0260(10) Uani 1 1 d . . . . .
H4_6 H 0.1623 0.5725 0.2656 0.031 Uiso 1 1 calc R U . . .
C5_6 C 0.3334(4) 0.58902(13) 0.2369(3) 0.0239(9) Uani 1 1 d . . . . .
C6_6 C 0.4094(4) 0.59942(11) 0.1656(3) 0.0207(9) Uani 1 1 d . . . . .
H6_6 H 0.4917 0.6048 0.1832 0.025 Uiso 1 1 calc R U . . .
Cl7_6 Cl 0.02386(10) 0.56860(3) 0.08652(9) 0.0319(3) Uani 1 1 d . . . . .
Cl8_6 Cl 0.38832(12) 0.58792(4) 0.35897(8) 0.0425(3) Uani 1 1 d . . . . .
C1_7 C 0.5641(4) 0.64170(11) 0.0141(3) 0.0178(8) Uani 1 1 d . . . . .
C2_7 C 0.6692(4) 0.64443(12) -0.0364(3) 0.0240(9) Uani 1 1 d . . . . .
H2_7 H 0.6827 0.6276 -0.0878 0.029 Uiso 1 1 calc R U . . .
C3_7 C 0.7541(4) 0.67127(13) -0.0125(3) 0.0281(10) Uani 1 1 d . . . . .
C4_7 C 0.7407(4) 0.69640(13) 0.0618(3) 0.0299(11) Uani 1 1 d . . . . .
H4_7 H 0.8004 0.7145 0.0781 0.036 Uiso 1 1 calc R U . . .
C5_7 C 0.6365(4) 0.69372(11) 0.1106(3) 0.0241(9) Uani 1 1 d . . . . .
C6_7 C 0.5485(4) 0.66785(11) 0.0872(3) 0.0208(9) Uani 1 1 d . . . . .
H6_7 H 0.4761 0.6678 0.1213 0.025 Uiso 1 1 calc R U . . .
Cl7_7 Cl 0.88505(13) 0.67477(5) -0.07624(11) 0.0559(4) Uani 1 1 d . . . . .
Cl8_7 Cl 0.61921(12) 0.72391(3) 0.20781(9) 0.0338(3) Uani 1 1 d . . . . .
C1_8 C 0.3821(4) 0.63509(10) -0.1082(3) 0.0157(8) Uani 1 1 d . . . . .
C2_8 C 0.3005(4) 0.66267(11) -0.0834(3) 0.0203(9) Uani 1 1 d . . . . .
H2_8 H 0.2815 0.6655 -0.0171 0.024 Uiso 1 1 calc R U . . .
C3_8 C 0.2474(4) 0.68564(12) -0.1531(3) 0.0222(9) Uani 1 1 d . . . . .
C4_8 C 0.2702(4) 0.68291(12) -0.2515(3) 0.0246(10) Uani 1 1 d . . . . .
H4_8 H 0.2330 0.6989 -0.2992 0.030 Uiso 1 1 calc R U . . .
C5_8 C 0.3502(4) 0.65559(13) -0.2759(3) 0.0234(9) Uani 1 1 d . . . . .
C6_8 C 0.4062(4) 0.63214(12) -0.2062(3) 0.0203(9) Uani 1 1 d . . . . .
H6_8 H 0.4615 0.6139 -0.2261 0.024 Uiso 1 1 calc R U . . .
Cl7_8 Cl 0.14738(11) 0.71944(3) -0.11602(9) 0.0347(3) Uani 1 1 d . . . . .
Cl8_8 Cl 0.38190(12) 0.65091(4) -0.39879(8) 0.0391(3) Uani 1 1 d . . . . .
C1_9 C -0.2908(6) 0.78945(17) -0.2119(5) 0.0445(15) Uiso 0.469(7) 1 d G U P C 1
C2_9 C -0.3366(7) 0.80113(19) -0.3040(5) 0.0401(16) Uiso 0.469(7) 1 d G U P C 1
H2_9 H -0.3052 0.8267 -0.3345 0.048 Uiso 0.469(7) 1 d G U P C 1
C3_9 C -0.4230(8) 0.7797(3) -0.3566(4) 0.0431(18) Uiso 0.469(7) 1 d G U P C 1
H3_9 H -0.4583 0.7887 -0.4277 0.052 Uiso 0.469(7) 1 d G U P C 1
C4_9 C -0.4636(7) 0.7466(2) -0.3171(6) 0.0450(19) Uiso 0.469(7) 1 d G U P C 1
H4_9 H -0.5302 0.7301 -0.3577 0.054 Uiso 0.469(7) 1 d G U P C 1
C5_9 C -0.4178(8) 0.73491(19) -0.2249(7) 0.0488(19) Uiso 0.469(7) 1 d G U P C 1
H5_9 H -0.4491 0.7094 -0.1945 0.059 Uiso 0.469(7) 1 d G U P C 1
C6_9 C -0.3314(7) 0.7563(2) -0.1723(5) 0.0491(18) Uiso 0.469(7) 1 d G U P C 1
H6_9 H -0.2961 0.7473 -0.1013 0.059 Uiso 0.469(7) 1 d G U P C 1
C7_9 C -0.1970(8) 0.8127(3) -0.1548(8) 0.057(3) Uiso 0.469(7) 1 d G U P C 1
H7A_9 H -0.1767 0.8373 -0.1969 0.086 Uiso 0.469(7) 1 d G U P C 1
H7B_9 H -0.2323 0.8210 -0.0854 0.086 Uiso 0.469(7) 1 d G U P C 1
H7C_9 H -0.1146 0.7966 -0.1410 0.086 Uiso 0.469(7) 1 d G U P C 1
C1_19 C -0.3883(10) 0.7618(3) -0.2595(8) 0.0445(16) Uiso 0.260(5) 1 d G U P D 2
C2_19 C -0.3688(12) 0.7929(4) -0.3170(8) 0.0413(18) Uiso 0.260(5) 1 d G U P D 2
H2_19 H -0.4244 0.7976 -0.3830 0.050 Uiso 0.260(5) 1 d G U P D 2
C3_19 C -0.2771(13) 0.8180(3) -0.2888(10) 0.042(2) Uiso 0.260(5) 1 d G U P D 2
H3_19 H -0.2620 0.8421 -0.3332 0.051 Uiso 0.260(5) 1 d G U P D 2
C4_19 C -0.2049(11) 0.8119(3) -0.2032(10) 0.046(2) Uiso 0.260(5) 1 d G U P D 2
H4_19 H -0.1342 0.8313 -0.1815 0.055 Uiso 0.260(5) 1 d G U P D 2
C5_19 C -0.2245(13) 0.7808(4) -0.1457(9) 0.050(2) Uiso 0.260(5) 1 d G U P D 2
H5_19 H -0.1688 0.7761 -0.0797 0.060 Uiso 0.260(5) 1 d G U P D 2
C6_19 C -0.3162(13) 0.7557(3) -0.1739(9) 0.0490(19) Uiso 0.260(5) 1 d G U P D 2
H6_19 H -0.3313 0.7316 -0.1295 0.059 Uiso 0.260(5) 1 d G U P D 2
C7_19 C -0.4879(14) 0.7346(4) -0.2900(13) 0.054(4) Uiso 0.260(5) 1 d G U P D 2
H7A_19 H -0.5340 0.7438 -0.3580 0.081 Uiso 0.260(5) 1 d G U P D 2
H7B_19 H -0.4485 0.7074 -0.3009 0.081 Uiso 0.260(5) 1 d G U P D 2
H7C_19 H -0.5526 0.7329 -0.2331 0.081 Uiso 0.260(5) 1 d G U P D 2
C1_29 C -0.2863(10) 0.7813(3) -0.1987(7) 0.0452(17) Uiso 0.272(7) 1 d G U P E 3
C2_29 C -0.3476(13) 0.7475(3) -0.1984(9) 0.0468(19) Uiso 0.272(7) 1 d G U P E 3
H2_29 H -0.3321 0.7286 -0.1381 0.056 Uiso 0.272(7) 1 d G U P E 3
C3_29 C -0.4290(13) 0.7382(3) -0.2764(11) 0.046(2) Uiso 0.272(7) 1 d G U P E 3
H3_29 H -0.4762 0.7121 -0.2762 0.056 Uiso 0.272(7) 1 d G U P E 3
C4_29 C -0.4491(12) 0.7627(4) -0.3546(9) 0.043(2) Uiso 0.272(7) 1 d G U P E 3
H4_29 H -0.5119 0.7555 -0.4147 0.051 Uiso 0.272(7) 1 d G U P E 3
C5_29 C -0.3878(14) 0.7965(4) -0.3549(8) 0.042(2) Uiso 0.272(7) 1 d G U P E 3
H5_29 H -0.4034 0.8154 -0.4152 0.050 Uiso 0.272(7) 1 d G U P E 3
C6_29 C -0.3064(13) 0.8058(3) -0.2769(10) 0.0446(19) Uiso 0.272(7) 1 d G U P E
3
H6_29 H -0.2592 0.8319 -0.2771 0.054 Uiso 0.272(7) 1 d G U P E 3
C7_29 C -0.1980(15) 0.7914(5) -0.1141(11) 0.057(4) Uiso 0.272(7) 1 d G U P E 3
H7A_29 H -0.1943 0.7691 -0.0606 0.086 Uiso 0.272(7) 1 d G U P E 3
H7B_29 H -0.1083 0.7957 -0.1412 0.086 Uiso 0.272(7) 1 d G U P E 3
H7C_29 H -0.2279 0.8168 -0.0798 0.086 Uiso 0.272(7) 1 d G U P E 3


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Cu1 B2 2.146(5) . ?
Cu1 B1 2.178(5) . ?
Cu1 C2 2.380(5) . ?
Cu1 Mn1 2.4464(10) . ?
Cu1 Mn2 2.4543(9) . ?
Cu1 C3 2.489(5) . ?
O1 C1 1.140(6) . ?
C1 Mn1 1.791(5) . ?
Mn1 C2 1.808(5) . ?
Mn1 B1 1.850(6) . ?
Mn1 C2_1 2.112(6) . ?
Mn1 C2_11 2.116(19) . ?
Mn1 C1_11 2.120(19) . ?
Mn1 C3_1 2.124(7) . ?
Mn1 C3_11 2.143(16) . ?
Mn1 C1_1 2.144(6) . ?
Mn1 C5_11 2.150(16) . ?
Mn1 C4_1 2.162(7) . ?
Mn1 C4_11 2.164(15) . ?
Mn2 C4 1.784(5) . ?
Mn2 C3 1.812(5) . ?
Mn2 B2 1.857(5) . ?
Mn2 C4_2 2.122(5) . ?
Mn2 C5_2 2.124(5) . ?
Mn2 C1_2 2.136(5) . ?
Mn2 C3_2 2.144(5) . ?
Mn2 C2_2 2.158(5) . ?
O2 C2 1.149(6) . ?
O4 C4 1.140(6) . ?
B2 C1_14 1.543(7) . ?
B2 C1_4 1.543(7) . ?
B1 C1_3 1.549(8) . ?
C3 O3 1.141(6) . ?
B3 C1_5 1.637(6) . ?
B3 C1_8 1.638(6) . ?
B3 C1_7 1.641(6) . ?
B3 C1_6 1.645(6) . ?
C1_1 C5_1 1.4200 . ?
C1_1 C2_1 1.4200 . ?
C1_1 H1_1 0.9500 . ?
C2_1 C3_1 1.4200 . ?
C2_1 H2_1 0.9500 . ?
C3_1 C4_1 1.4200 . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.4200 . ?
C4_1 H4_1 0.9500 . ?
C5_1 H5_1 0.9500 . ?
C1_11 C2_11 1.4200 . ?
C1_11 C5_11 1.4200 . ?
C1_11 H1_11 0.9500 . ?
C2_11 C3_11 1.4200 . ?
C2_11 H2_11 0.9500 . ?
C3_11 C4_11 1.4200 . ?
C3_11 H3_11 0.9500 . ?
C4_11 C5_11 1.4200 . ?
C4_11 H4_11 0.9500 . ?
C5_11 H5_11 0.9500 . ?
C1_2 C5_2 1.383(9) . ?
C1_2 C2_2 1.412(8) . ?
C1_2 H1_2 0.9500 . ?
C2_2 C3_2 1.394(7) . ?
C2_2 H2_2 0.9500 . ?
C3_2 C4_2 1.401(7) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.399(8) . ?
C4_2 H4_2 0.9500 . ?
C5_2 H5_2 0.9500 . ?
C1_3 C2_3 1.518(8) . ?
C1_3 C3_3 1.533(7) . ?
C1_3 C4_3 1.542(8) . ?
C2_3 H2A_3 0.9800 . ?
C2_3 H2B_3 0.9800 . ?
C2_3 H2C_3 0.9800 . ?
C3_3 H3A_3 0.9800 . ?
C3_3 H3B_3 0.9800 . ?
C3_3 H3C_3 0.9800 . ?
C4_3 H4A_3 0.9800 . ?
C4_3 H4B_3 0.9800 . ?
C4_3 H4C_3 0.9800 . ?
C1_4 C4_4 1.525(12) . ?
C1_4 C3_4 1.530(16) . ?
C1_4 C2_4 1.547(15) . ?
C2_4 H2A_4 0.9800 . ?
C2_4 H2B_4 0.9800 . ?
C2_4 H2C_4 0.9800 . ?
C3_4 H3A_4 0.9800 . ?
C3_4 H3B_4 0.9800 . ?
C3_4 H3C_4 0.9800 . ?
C4_4 H4A_4 0.9800 . ?
C4_4 H4B_4 0.9800 . ?
C4_4 H4C_4 0.9800 . ?
C1_14 C4_14 1.486(19) . ?
C1_14 C3_14 1.535(17) . ?
C1_14 C2_14 1.554(17) . ?
C2_14 H2A_14 0.9800 . ?
C2_14 H2B_14 0.9800 . ?
C2_14 H2C_14 0.9800 . ?
C3_14 H3A_14 0.9800 . ?
C3_14 H3B_14 0.9800 . ?
C3_14 H3C_14 0.9800 . ?
C4_14 H4A_14 0.9800 . ?
C4_14 H4B_14 0.9800 . ?
C4_14 H4C_14 0.9800 . ?
C1_5 C6_5 1.397(6) . ?
C1_5 C2_5 1.403(6) . ?
C2_5 C3_5 1.375(6) . ?
C2_5 H2_5 0.9500 . ?
C3_5 C4_5 1.388(6) . ?
C3_5 Cl7_5 1.750(4) . ?
C4_5 C5_5 1.376(6) . ?
C4_5 H4_5 0.9500 . ?
C5_5 C6_5 1.380(6) . ?
C5_5 Cl8_5 1.756(4) . ?
C6_5 H6_5 0.9500 . ?
C1_6 C2_6 1.393(6) . ?
C1_6 C6_6 1.405(6) . ?
C2_6 C3_6 1.378(6) . ?
C2_6 H2_6 0.9500 . ?
C3_6 C4_6 1.384(6) . ?
C3_6 Cl7_6 1.748(4) . ?
C4_6 C5_6 1.380(6) . ?
C4_6 H4_6 0.9500 . ?
C5_6 C6_6 1.378(6) . ?
C5_6 Cl8_6 1.748(4) . ?
C6_6 H6_6 0.9500 . ?
C1_7 C2_7 1.391(6) . ?
C1_7 C6_7 1.397(6) . ?
C2_7 C3_7 1.378(6) . ?
C2_7 H2_7 0.9500 . ?
C3_7 C4_7 1.379(6) . ?
C3_7 Cl7_7 1.740(4) . ?
C4_7 C5_7 1.370(7) . ?
C4_7 H4_7 0.9500 . ?
C5_7 C6_7 1.377(6) . ?
C5_7 Cl8_7 1.742(4) . ?
C6_7 H6_7 0.9500 . ?
C1_8 C6_8 1.388(6) . ?
C1_8 C2_8 1.401(6) . ?
C2_8 C3_8 1.374(6) . ?
C2_8 H2_8 0.9500 . ?
C3_8 C4_8 1.390(6) . ?
C3_8 Cl7_8 1.745(4) . ?
C4_8 C5_8 1.381(6) . ?
C4_8 H4_8 0.9500 . ?
C5_8 C6_8 1.397(6) . ?
C5_8 Cl8_8 1.748(4) . ?
C6_8 H6_8 0.9500 . ?
C1_9 C6_9 1.3997 . ?
C1_9 C2_9 1.4000 . ?
C1_9 C7_9 1.5201 . ?
C2_9 C3_9 1.4000 . ?
C2_9 H2_9 1.0801 . ?
C3_9 C4_9 1.3998 . ?
C3_9 H3_9 1.0799 . ?
C4_9 C5_9 1.4002 . ?
C4_9 H4_9 1.0800 . ?
C5_9 C6_9 1.4002 . ?
C5_9 H5_9 1.0798 . ?
C6_9 H6_9 1.0800 . ?
C7_9 H7A_9 1.0900 . ?
C7_9 H7B_9 1.0899 . ?
C7_9 H7C_9 1.0901 . ?
C1_19 C2_19 1.3996 . ?
C1_19 C6_19 1.3999 . ?
C1_19 C7_19 1.5203 . ?
C2_19 C3_19 1.4000 . ?
C2_19 H2_19 1.0800 . ?
C3_19 C4_19 1.4000 . ?
C3_19 H3_19 1.0802 . ?
C4_19 C5_19 1.4002 . ?
C4_19 H4_19 1.0799 . ?
C5_19 C6_19 1.4001 . ?
C5_19 H5_19 1.0800 . ?
C6_19 H6_19 1.0800 . ?
C7_19 H7A_19 1.0899 . ?
C7_19 H7B_19 1.0900 . ?
C7_19 H7C_19 1.0900 . ?
C1_29 C2_29 1.3998 . ?
C1_29 C6_29 1.4002 . ?
C1_29 C7_29 1.5199 . ?
C2_29 C3_29 1.4000 . ?
C2_29 H2_29 1.0801 . ?
C3_29 C4_29 1.4001 . ?
C3_29 H3_29 1.0799 . ?
C4_29 C5_29 1.4001 . ?
C4_29 H4_29 1.0799 . ?
C5_29 C6_29 1.4001 . ?
C5_29 H5_29 1.0799 . ?
C6_29 H6_29 1.0800 . ?
C7_29 H7A_29 1.0900 . ?
C7_29 H7B_29 1.0900 . ?
C7_29 H7C_29 1.0901 . ?

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
B2 Cu1 B1 128.6(2) . . ?
B2 Cu1 C2 110.40(18) . . ?
B1 Cu1 C2 81.90(19) . . ?
B2 Cu1 Mn1 149.62(14) . . ?
B1 Cu1 Mn1 46.72(16) . . ?
C2 Cu1 Mn1 43.98(12) . . ?
B2 Cu1 Mn2 47.03(14) . . ?
B1 Cu1 Mn2 154.43(15) . . ?
C2 Cu1 Mn2 123.66(12) . . ?
Mn1 Cu1 Mn2 153.20(3) . . ?
B2 Cu1 C3 77.98(19) . . ?
B1 Cu1 C3 114.55(19) . . ?
C2 Cu1 C3 151.96(17) . . ?
Mn1 Cu1 C3 132.40(13) . . ?
Mn2 Cu1 C3 43.01(12) . . ?
O1 C1 Mn1 179.1(5) . . ?
C1 Mn1 C2 89.7(2) . . ?
C1 Mn1 B1 79.9(2) . . ?
C2 Mn1 B1 109.7(2) . . ?
C1 Mn1 C2_1 134.7(4) . . ?
C2 Mn1 C2_1 134.7(5) . . ?
B1 Mn1 C2_1 90.2(3) . . ?
C1 Mn1 C2_11 101.0(7) . . ?
C2 Mn1 C2_11 106.7(7) . . ?
B1 Mn1 C2_11 143.6(7) . . ?
C1 Mn1 C1_11 90.9(4) . . ?
C2 Mn1 C1_11 145.1(9) . . ?
B1 Mn1 C1_11 104.8(8) . . ?
C2_11 Mn1 C1_11 39.2(3) . . ?
C1 Mn1 C3_1 98.3(3) . . ?
C2 Mn1 C3_1 152.1(2) . . ?
B1 Mn1 C3_1 98.1(3) . . ?
C2_1 Mn1 C3_1 39.17(11) . . ?
C1 Mn1 C3_11 138.1(9) . . ?
C2 Mn1 C3_11 92.0(4) . . ?
B1 Mn1 C3_11 137.5(8) . . ?
C2_11 Mn1 C3_11 39.0(3) . . ?
C1_11 Mn1 C3_11 65.2(4) . . ?
C1 Mn1 C1_1 155.3(3) . . ?
C2 Mn1 C1_1 97.5(4) . . ?
B1 Mn1 C1_1 119.0(5) . . ?
C2_1 Mn1 C1_1 38.97(10) . . ?
C3_1 Mn1 C1_1 65.14(14) . . ?
C1 Mn1 C5_11 117.6(8) . . ?
C2 Mn1 C5_11 152.3(7) . . ?
B1 Mn1 C5_11 82.0(4) . . ?
C2_11 Mn1 C5_11 65.2(4) . . ?
C1_11 Mn1 C5_11 38.8(3) . . ?
C3_11 Mn1 C5_11 64.7(3) . . ?
C1 Mn1 C4_1 91.0(3) . . ?
C2 Mn1 C4_1 115.0(3) . . ?
B1 Mn1 C4_1 134.3(3) . . ?
C2_1 Mn1 C4_1 65.02(16) . . ?
C3_1 Mn1 C4_1 38.68(12) . . ?
C1_1 Mn1 C4_1 64.49(14) . . ?
C1 Mn1 C4_11 154.9(6) . . ?
C2 Mn1 C4_11 113.9(8) . . ?
B1 Mn1 C4_11 99.1(7) . . ?
C2_11 Mn1 C4_11 64.9(3) . . ?
C1_11 Mn1 C4_11 64.9(3) . . ?
C3_11 Mn1 C4_11 38.5(2) . . ?
C5_11 Mn1 C4_11 38.4(2) . . ?
C4 Mn2 C3 91.8(3) . . ?
C4 Mn2 B2 76.4(2) . . ?
C3 Mn2 B2 105.9(2) . . ?
C4 Mn2 C4_2 89.5(2) . . ?
C3 Mn2 C4_2 145.4(2) . . ?
B2 Mn2 C4_2 108.0(2) . . ?
C4 Mn2 C5_2 119.2(3) . . ?
C3 Mn2 C5_2 147.8(3) . . ?
B2 Mn2 C5_2 90.7(2) . . ?
C4_2 Mn2 C5_2 38.5(2) . . ?
C4 Mn2 C1_2 153.3(2) . . ?
C3 Mn2 C1_2 110.0(3) . . ?
B2 Mn2 C1_2 110.6(2) . . ?
C4_2 Mn2 C1_2 63.7(2) . . ?
C5_2 Mn2 C1_2 37.9(2) . . ?
C4 Mn2 C3_2 95.5(2) . . ?
C3 Mn2 C3_2 107.2(2) . . ?
B2 Mn2 C3_2 146.1(2) . . ?
C4_2 Mn2 C3_2 38.3(2) . . ?
C5_2 Mn2 C3_2 64.3(2) . . ?
C1_2 Mn2 C3_2 63.9(2) . . ?
C4 Mn2 C2_2 130.5(2) . . ?
C3 Mn2 C2_2 90.1(2) . . ?
B2 Mn2 C2_2 149.0(2) . . ?
C4_2 Mn2 C2_2 63.6(2) . . ?
C5_2 Mn2 C2_2 63.9(2) . . ?
C1_2 Mn2 C2_2 38.4(2) . . ?
C3_2 Mn2 C2_2 37.8(2) . . ?
C4 Mn2 Cu1 120.48(17) . . ?
C3 Mn2 Cu1 69.50(17) . . ?
B2 Mn2 Cu1 57.74(15) . . ?
C4_2 Mn2 Cu1 136.90(16) . . ?
C5_2 Mn2 Cu1 98.53(16) . . ?
C1_2 Mn2 Cu1 82.80(15) . . ?
C3_2 Mn2 Cu1 143.68(15) . . ?
C2_2 Mn2 Cu1 106.34(15) . . ?
O2 C2 Mn1 174.4(4) . . ?
O2 C2 Cu1 115.5(4) . . ?
Mn1 C2 Cu1 69.96(16) . . ?
O4 C4 Mn2 175.7(5) . . ?
C1_14 B2 Mn2 160.9(4) . . ?
C1_4 B2 Mn2 160.9(4) . . ?
C1_14 B2 Cu1 123.6(3) . . ?
C1_4 B2 Cu1 123.6(3) . . ?
Mn2 B2 Cu1 75.23(19) . . ?
C1_3 B1 Mn1 162.0(4) . . ?
C1_3 B1 Cu1 123.3(4) . . ?
Mn1 B1 Cu1 74.31(19) . . ?
O3 C3 Mn2 175.6(5) . . ?
O3 C3 Cu1 116.4(4) . . ?
Mn2 C3 Cu1 67.49(16) . . ?
C5_1 C1_1 C2_1 108.0 . . ?
C5_1 C1_1 Mn1 72.0(2) . . ?
C2_1 C1_1 Mn1 69.3(2) . . ?
C5_1 C1_1 H1_1 126.0 . . ?
C2_1 C1_1 H1_1 126.0 . . ?
Mn1 C1_1 H1_1 124.3 . . ?
C1_1 C2_1 C3_1 108.0 . . ?
C1_1 C2_1 Mn1 71.7(2) . . ?
C3_1 C2_1 Mn1 70.9(3) . . ?
C1_1 C2_1 H2_1 126.0 . . ?
C3_1 C2_1 H2_1 126.0 . . ?
Mn1 C2_1 H2_1 123.1 . . ?
C4_1 C3_1 C2_1 108.0 . . ?
C4_1 C3_1 Mn1 72.1(2) . . ?
C2_1 C3_1 Mn1 70.0(2) . . ?
C4_1 C3_1 H3_1 126.0 . . ?
C2_1 C3_1 H3_1 126.0 . . ?
Mn1 C3_1 H3_1 123.5 . . ?
C3_1 C4_1 C5_1 108.0 . . ?
C3_1 C4_1 Mn1 69.2(2) . . ?
C5_1 C4_1 Mn1 71.3(3) . . ?
C3_1 C4_1 H4_1 126.0 . . ?
C5_1 C4_1 H4_1 126.0 . . ?
Mn1 C4_1 H4_1 125.0 . . ?
C4_1 C5_1 C1_1 108.0 . . ?
C4_1 C5_1 Mn1 70.4(3) . . ?
C1_1 C5_1 Mn1 69.6(2) . . ?
C4_1 C5_1 H5_1 126.0 . . ?
C1_1 C5_1 H5_1 126.0 . . ?
Mn1 C5_1 H5_1 125.5 . . ?
C2_11 C1_11 C5_11 108.0 . . ?
C2_11 C1_11 Mn1 70.2(7) . . ?
C5_11 C1_11 Mn1 71.7(7) . . ?
C2_11 C1_11 H1_11 126.0 . . ?
C5_11 C1_11 H1_11 126.0 . . ?
Mn1 C1_11 H1_11 123.7 . . ?
C1_11 C2_11 C3_11 108.0 . . ?
C1_11 C2_11 Mn1 70.6(7) . . ?
C3_11 C2_11 Mn1 71.6(7) . . ?
C1_11 C2_11 H2_11 126.0 . . ?
C3_11 C2_11 H2_11 126.0 . . ?
Mn1 C2_11 H2_11 123.5 . . ?
C4_11 C3_11 C2_11 108.0 . . ?
C4_11 C3_11 Mn1 71.6(6) . . ?
C2_11 C3_11 Mn1 69.5(7) . . ?
C4_11 C3_11 H3_11 126.0 . . ?
C2_11 C3_11 H3_11 126.0 . . ?
Mn1 C3_11 H3_11 124.6 . . ?
C3_11 C4_11 C5_11 108.0 . . ?
C3_11 C4_11 Mn1 70.0(7) . . ?
C5_11 C4_11 Mn1 70.2(7) . . ?
C3_11 C4_11 H4_11 126.0 . . ?
C5_11 C4_11 H4_11 126.0 . . ?
Mn1 C4_11 H4_11 125.4 . . ?
C1_11 C5_11 C4_11 108.0 . . ?
C1_11 C5_11 Mn1 69.4(7) . . ?
C4_11 C5_11 Mn1 71.3(7) . . ?
C1_11 C5_11 H5_11 126.0 . . ?
C4_11 C5_11 H5_11 126.0 . . ?
Mn1 C5_11 H5_11 124.8 . . ?
C5_2 C1_2 C2_2 108.4(5) . . ?
C5_2 C1_2 Mn2 70.6(3) . . ?
C2_2 C1_2 Mn2 71.6(3) . . ?
C5_2 C1_2 H1_2 125.8 . . ?
C2_2 C1_2 H1_2 125.8 . . ?
Mn2 C1_2 H1_2 123.6 . . ?
C3_2 C2_2 C1_2 107.7(5) . . ?
C3_2 C2_2 Mn2 70.5(3) . . ?
C1_2 C2_2 Mn2 70.0(3) . . ?
C3_2 C2_2 H2_2 126.2 . . ?
C1_2 C2_2 H2_2 126.2 . . ?
Mn2 C2_2 H2_2 124.9 . . ?
C2_2 C3_2 C4_2 107.7(5) . . ?
C2_2 C3_2 Mn2 71.6(3) . . ?
C4_2 C3_2 Mn2 70.0(3) . . ?
C2_2 C3_2 H3_2 126.2 . . ?
C4_2 C3_2 H3_2 126.2 . . ?
Mn2 C3_2 H3_2 123.8 . . ?
C5_2 C4_2 C3_2 108.5(5) . . ?
C5_2 C4_2 Mn2 70.8(3) . . ?
C3_2 C4_2 Mn2 71.7(3) . . ?
C5_2 C4_2 H4_2 125.8 . . ?
C3_2 C4_2 H4_2 125.8 . . ?
Mn2 C4_2 H4_2 123.3 . . ?
C1_2 C5_2 C4_2 107.8(5) . . ?
C1_2 C5_2 Mn2 71.6(3) . . ?
C4_2 C5_2 Mn2 70.7(3) . . ?
C1_2 C5_2 H5_2 126.1 . . ?
C4_2 C5_2 H5_2 126.1 . . ?
Mn2 C5_2 H5_2 123.3 . . ?
C2_3 C1_3 C3_3 109.1(5) . . ?
C2_3 C1_3 C4_3 109.9(6) . . ?
C3_3 C1_3 C4_3 108.3(4) . . ?
C2_3 C1_3 B1 111.5(4) . . ?
C3_3 C1_3 B1 109.9(4) . . ?
C4_3 C1_3 B1 108.1(5) . . ?
C1_3 C2_3 H2A_3 109.5 . . ?
C1_3 C2_3 H2B_3 109.5 . . ?
H2A_3 C2_3 H2B_3 109.5 . . ?
C1_3 C2_3 H2C_3 109.5 . . ?
H2A_3 C2_3 H2C_3 109.5 . . ?
H2B_3 C2_3 H2C_3 109.5 . . ?
C1_3 C3_3 H3A_3 109.5 . . ?
C1_3 C3_3 H3B_3 109.5 . . ?
H3A_3 C3_3 H3B_3 109.5 . . ?
C1_3 C3_3 H3C_3 109.5 . . ?
H3A_3 C3_3 H3C_3 109.5 . . ?
H3B_3 C3_3 H3C_3 109.5 . . ?
C1_3 C4_3 H4A_3 109.5 . . ?
C1_3 C4_3 H4B_3 109.5 . . ?
H4A_3 C4_3 H4B_3 109.5 . . ?
C1_3 C4_3 H4C_3 109.5 . . ?
H4A_3 C4_3 H4C_3 109.5 . . ?
H4B_3 C4_3 H4C_3 109.5 . . ?
C4_4 C1_4 C3_4 107.4(7) . . ?
C4_4 C1_4 B2 111.6(5) . . ?
C3_4 C1_4 B2 107.1(7) . . ?
C4_4 C1_4 C2_4 109.6(8) . . ?
C3_4 C1_4 C2_4 109.2(9) . . ?
B2 C1_4 C2_4 111.9(7) . . ?
C1_4 C2_4 H2A_4 109.5 . . ?
C1_4 C2_4 H2B_4 109.5 . . ?
H2A_4 C2_4 H2B_4 109.5 . . ?
C1_4 C2_4 H2C_4 109.5 . . ?
H2A_4 C2_4 H2C_4 109.5 . . ?
H2B_4 C2_4 H2C_4 109.5 . . ?
C1_4 C3_4 H3A_4 109.5 . . ?
C1_4 C3_4 H3B_4 109.5 . . ?
H3A_4 C3_4 H3B_4 109.5 . . ?
C1_4 C3_4 H3C_4 109.5 . . ?
H3A_4 C3_4 H3C_4 109.5 . . ?
H3B_4 C3_4 H3C_4 109.5 . . ?
C1_4 C4_4 H4A_4 109.5 . . ?
C1_4 C4_4 H4B_4 109.5 . . ?
H4A_4 C4_4 H4B_4 109.5 . . ?
C1_4 C4_4 H4C_4 109.5 . . ?
H4A_4 C4_4 H4C_4 109.5 . . ?
H4B_4 C4_4 H4C_4 109.5 . . ?
C4_14 C1_14 C3_14 110.4(11) . . ?
C4_14 C1_14 B2 112.9(8) . . ?
C3_14 C1_14 B2 105.7(8) . . ?
C4_14 C1_14 C2_14 109.8(10) . . ?
C3_14 C1_14 C2_14 106.9(10) . . ?
B2 C1_14 C2_14 111.0(7) . . ?
C1_14 C2_14 H2A_14 109.5 . . ?
C1_14 C2_14 H2B_14 109.5 . . ?
H2A_14 C2_14 H2B_14 109.5 . . ?
C1_14 C2_14 H2C_14 109.5 . . ?
H2A_14 C2_14 H2C_14 109.5 . . ?
H2B_14 C2_14 H2C_14 109.5 . . ?
C1_14 C3_14 H3A_14 109.5 . . ?
C1_14 C3_14 H3B_14 109.5 . . ?
H3A_14 C3_14 H3B_14 109.5 . . ?
C1_14 C3_14 H3C_14 109.5 . . ?
H3A_14 C3_14 H3C_14 109.5 . . ?
H3B_14 C3_14 H3C_14 109.5 . . ?
C1_14 C4_14 H4A_14 109.5 . . ?
C1_14 C4_14 H4B_14 109.5 . . ?
H4A_14 C4_14 H4B_14 109.5 . . ?
C1_14 C4_14 H4C_14 109.5 . . ?
H4A_14 C4_14 H4C_14 109.5 . . ?
H4B_14 C4_14 H4C_14 109.5 . . ?
C6_5 C1_5 C2_5 116.5(4) . . ?
C6_5 C1_5 B3 121.0(3) . . ?
C2_5 C1_5 B3 122.1(3) . . ?
C3_5 C2_5 C1_5 120.9(4) . . ?
C3_5 C2_5 H2_5 119.5 . . ?
C1_5 C2_5 H2_5 119.5 . . ?
C2_5 C3_5 C4_5 122.6(4) . . ?
C2_5 C3_5 Cl7_5 119.3(3) . . ?
C4_5 C3_5 Cl7_5 118.1(3) . . ?
C5_5 C4_5 C3_5 116.2(4) . . ?
C5_5 C4_5 H4_5 121.9 . . ?
C3_5 C4_5 H4_5 121.9 . . ?
C4_5 C5_5 C6_5 122.7(4) . . ?
C4_5 C5_5 Cl8_5 118.2(3) . . ?
C6_5 C5_5 Cl8_5 119.2(3) . . ?
C5_5 C6_5 C1_5 121.1(4) . . ?
C5_5 C6_5 H6_5 119.5 . . ?
C1_5 C6_5 H6_5 119.5 . . ?
C2_6 C1_6 C6_6 116.2(4) . . ?
C2_6 C1_6 B3 121.1(3) . . ?
C6_6 C1_6 B3 122.5(4) . . ?
C3_6 C2_6 C1_6 121.7(4) . . ?
C3_6 C2_6 H2_6 119.1 . . ?
C1_6 C2_6 H2_6 119.1 . . ?
C2_6 C3_6 C4_6 121.9(4) . . ?
C2_6 C3_6 Cl7_6 119.1(3) . . ?
C4_6 C3_6 Cl7_6 119.0(3) . . ?
C5_6 C4_6 C3_6 116.7(4) . . ?
C5_6 C4_6 H4_6 121.7 . . ?
C3_6 C4_6 H4_6 121.7 . . ?
C6_6 C5_6 C4_6 122.3(4) . . ?
C6_6 C5_6 Cl8_6 119.5(3) . . ?
C4_6 C5_6 Cl8_6 118.2(3) . . ?
C5_6 C6_6 C1_6 121.1(4) . . ?
C5_6 C6_6 H6_6 119.4 . . ?
C1_6 C6_6 H6_6 119.4 . . ?
C2_7 C1_7 C6_7 116.7(4) . . ?
C2_7 C1_7 B3 121.0(4) . . ?
C6_7 C1_7 B3 121.8(4) . . ?
C3_7 C2_7 C1_7 120.7(4) . . ?
C3_7 C2_7 H2_7 119.7 . . ?
C1_7 C2_7 H2_7 119.7 . . ?
C2_7 C3_7 C4_7 122.7(4) . . ?
C2_7 C3_7 Cl7_7 120.5(4) . . ?
C4_7 C3_7 Cl7_7 116.7(3) . . ?
C5_7 C4_7 C3_7 116.3(4) . . ?
C5_7 C4_7 H4_7 121.9 . . ?
C3_7 C4_7 H4_7 121.9 . . ?
C4_7 C5_7 C6_7 122.6(4) . . ?
C4_7 C5_7 Cl8_7 117.5(3) . . ?
C6_7 C5_7 Cl8_7 119.9(4) . . ?
C5_7 C6_7 C1_7 120.9(4) . . ?
C5_7 C6_7 H6_7 119.5 . . ?
C1_7 C6_7 H6_7 119.5 . . ?
C6_8 C1_8 C2_8 116.8(4) . . ?
C6_8 C1_8 B3 123.7(4) . . ?
C2_8 C1_8 B3 118.8(4) . . ?
C3_8 C2_8 C1_8 121.3(4) . . ?
C3_8 C2_8 H2_8 119.4 . . ?
C1_8 C2_8 H2_8 119.4 . . ?
C2_8 C3_8 C4_8 122.6(4) . . ?
C2_8 C3_8 Cl7_8 118.4(3) . . ?
C4_8 C3_8 Cl7_8 119.0(3) . . ?
C5_8 C4_8 C3_8 116.1(4) . . ?
C5_8 C4_8 H4_8 122.0 . . ?
C3_8 C4_8 H4_8 122.0 . . ?
C4_8 C5_8 C6_8 122.4(4) . . ?
C4_8 C5_8 Cl8_8 117.9(3) . . ?
C6_8 C5_8 Cl8_8 119.7(3) . . ?
C1_8 C6_8 C5_8 120.9(4) . . ?
C1_8 C6_8 H6_8 119.6 . . ?
C5_8 C6_8 H6_8 119.6 . . ?
C6_9 C1_9 C2_9 120.0 . . ?
C6_9 C1_9 C7_9 120.0 . . ?
C2_9 C1_9 C7_9 120.0 . . ?
C3_9 C2_9 C1_9 120.0 . . ?
C3_9 C2_9 H2_9 120.0 . . ?
C1_9 C2_9 H2_9 120.0 . . ?
C4_9 C3_9 C2_9 120.0 . . ?
C4_9 C3_9 H3_9 120.0 . . ?
C2_9 C3_9 H3_9 120.0 . . ?
C3_9 C4_9 C5_9 120.0 . . ?
C3_9 C4_9 H4_9 120.0 . . ?
C5_9 C4_9 H4_9 120.0 . . ?
C4_9 C5_9 C6_9 120.0 . . ?
C4_9 C5_9 H5_9 120.0 . . ?
C6_9 C5_9 H5_9 120.0 . . ?
C1_9 C6_9 C5_9 120.0 . . ?
C1_9 C6_9 H6_9 120.0 . . ?
C5_9 C6_9 H6_9 120.0 . . ?
C1_9 C7_9 H7A_9 109.5 . . ?
C1_9 C7_9 H7B_9 109.5 . . ?
H7A_9 C7_9 H7B_9 109.5 . . ?
C1_9 C7_9 H7C_9 109.5 . . ?
H7A_9 C7_9 H7C_9 109.5 . . ?
H7B_9 C7_9 H7C_9 109.5 . . ?
C2_19 C1_19 C6_19 120.0 . . ?
C2_19 C1_19 C7_19 120.0 . . ?
C6_19 C1_19 C7_19 120.0 . . ?
C1_19 C2_19 C3_19 120.0 . . ?
C1_19 C2_19 H2_19 120.0 . . ?
C3_19 C2_19 H2_19 120.0 . . ?
C4_19 C3_19 C2_19 120.0 . . ?
C4_19 C3_19 H3_19 120.0 . . ?
C2_19 C3_19 H3_19 120.0 . . ?
C3_19 C4_19 C5_19 120.0 . . ?
C3_19 C4_19 H4_19 120.0 . . ?
C5_19 C4_19 H4_19 120.0 . . ?
C6_19 C5_19 C4_19 120.0 . . ?
C6_19 C5_19 H5_19 120.0 . . ?
C4_19 C5_19 H5_19 120.0 . . ?
C1_19 C6_19 C5_19 120.0 . . ?
C1_19 C6_19 H6_19 120.0 . . ?
C5_19 C6_19 H6_19 120.0 . . ?
C1_19 C7_19 H7A_19 109.5 . . ?
C1_19 C7_19 H7B_19 109.5 . . ?
H7A_19 C7_19 H7B_19 109.5 . . ?
C1_19 C7_19 H7C_19 109.5 . . ?
H7A_19 C7_19 H7C_19 109.5 . . ?
H7B_19 C7_19 H7C_19 109.5 . . ?
C2_29 C1_29 C6_29 120.0 . . ?
C2_29 C1_29 C7_29 120.0 . . ?
C6_29 C1_29 C7_29 120.0 . . ?
C1_29 C2_29 C3_29 120.0 . . ?
C1_29 C2_29 H2_29 120.0 . . ?
C3_29 C2_29 H2_29 120.0 . . ?
C2_29 C3_29 C4_29 120.0 . . ?
C2_29 C3_29 H3_29 120.0 . . ?
C4_29 C3_29 H3_29 120.0 . . ?
C3_29 C4_29 C5_29 120.0 . . ?
C3_29 C4_29 H4_29 120.0 . . ?
C5_29 C4_29 H4_29 120.0 . . ?
C6_29 C5_29 C4_29 120.0 . . ?
C6_29 C5_29 H5_29 120.0 . . ?
C4_29 C5_29 H5_29 120.0 . . ?
C5_29 C6_29 C1_29 120.0 . . ?
C5_29 C6_29 H6_29 120.0 . . ?
C1_29 C6_29 H6_29 120.0 . . ?
C1_29 C7_29 H7A_29 109.5 . . ?
C1_29 C7_29 H7B_29 109.5 . . ?
H7A_29 C7_29 H7B_29 109.5 . . ?
C1_29 C7_29 H7C_29 109.5 . . ?
H7A_29 C7_29 H7C_29 109.5 . . ?
H7B_29 C7_29 H7C_29 109.5 . . ?

_refine_diff_density_max         1.156
_refine_diff_density_min         -0.750
_refine_diff_density_rms         0.098

_shelxl_version_number           2014/6

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_11
_database_code_depnum_ccdc_archive 'CCDC 1033292'
_audit_update_record             
;
2014-11-07 deposited with the CCDC.
2015-03-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        11
_chemical_name_common            ?
_chemical_formula_moiety         
'C29 H34 B2 Cu2 Mn3 O6, C24 H12 B Cl8, 2(C H2 Cl2)'

_chemical_formula_sum            'C55 H50 B3 Cl12 Cu2 Mn3 O6'
_chemical_formula_weight         1556.68

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 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.952(4)
_cell_length_b                   14.576(5)
_cell_length_c                   20.573(6)
_cell_angle_alpha                70.672(14)
_cell_angle_beta                 73.210(17)
_cell_angle_gamma                68.233(18)
_cell_volume                     3084.0(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9784
_cell_measurement_theta_min      2.77
_cell_measurement_theta_max      27.47

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.676
_exptl_crystal_F_000             1560
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    1.844
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6669
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'Sadabs 2008/1 (Bruker 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            73267
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.304
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12602
_reflns_number_gt                10752
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 ver. 2012.4-3 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. 8.18C (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. 8.18C (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2012)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0386P)²+3.9858P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   iterative
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12602
_refine_ls_number_parameters     739
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0299
_refine_ls_wR_factor_ref         0.0790
_refine_ls_wR_factor_gt          0.0747
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1_1 Cu 0.49860(3) 0.57566(2) 0.77977(2) 0.01563(7) Uani 1 1 d . . . . .
Cu2_1 Cu 0.32668(3) 0.45993(2) 0.83650(2) 0.01435(7) Uani 1 1 d . . . . .
H1_1 H 0.346(3) 0.579(2) 0.8182(14) 0.020 Uiso 1 1 d . U . . .
Mn1_1 Mn 0.68682(3) 0.56971(3) 0.68856(2) 0.01344(8) Uani 1 1 d . . . . .
Mn2_1 Mn 0.35679(3) 0.56901(3) 0.89749(2) 0.01393(8) Uani 1 1 d . . . . .
Mn3_1 Mn 0.28696(3) 0.30900(3) 0.83280(2) 0.01167(8) Uani 1 1 d . . . . .
C1_1 C 0.6567(2) 0.60190(19) 0.60214(13) 0.0177(5) Uani 1 1 d . . . . .
O1_1 O 0.63941(18) 0.62485(14) 0.54611(9) 0.0245(4) Uani 1 1 d . . . . .
C2_1 C 0.6375(2) 0.45696(19) 0.71411(12) 0.0164(5) Uani 1 1 d . . . . .
O2_1 O 0.61440(17) 0.38243(14) 0.72715(9) 0.0226(4) Uani 1 1 d . . . . .
C3_1 C 0.5068(2) 0.5759(2) 0.88912(12) 0.0188(5) Uani 1 1 d . . . . .
O3_1 O 0.59876(18) 0.58016(16) 0.89447(9) 0.0273(4) Uani 1 1 d . . . . .
C4_1 C 0.4130(2) 0.4341(2) 0.93302(12) 0.0169(5) Uani 1 1 d . . . . .
O4_1 O 0.45161(17) 0.34941(14) 0.96229(9) 0.0235(4) Uani 1 1 d . . . . .
C5_1 C 0.2077(2) 0.34721(19) 0.91371(13) 0.0198(5) Uani 1 1 d . . . . .
O5_1 O 0.15337(19) 0.36509(16) 0.96637(10) 0.0314(5) Uani 1 1 d . . . . .
C6_1 C 0.1406(2) 0.33058(19) 0.81513(13) 0.0193(5) Uani 1 1 d . . . . .
O6_1 O 0.04560(17) 0.34305(16) 0.80506(11) 0.0295(4) Uani 1 1 d . . . . .
C1_2 C 0.8028(2) 0.5150(2) 0.76440(14) 0.0217(5) Uani 1 1 d . . . . .
H1_2 H 0.7857 0.4733 0.8103 0.026 Uiso 1 1 calc R U . . .
C2_2 C 0.7654(2) 0.6231(2) 0.74456(14) 0.0226(6) Uani 1 1 d . . . . .
H2_2 H 0.7190 0.6667 0.7749 0.027 Uiso 1 1 calc R U . . .
C3_2 C 0.8091(2) 0.6548(2) 0.67185(15) 0.0239(6) Uani 1 1 d . . . . .
H3_2 H 0.7971 0.7234 0.6446 0.029 Uiso 1 1 calc R U . . .
C4_2 C 0.8743(2) 0.5660(2) 0.64667(15) 0.0246(6) Uani 1 1 d . . . . .
H4_2 H 0.9137 0.5649 0.5996 0.029 Uiso 1 1 calc R U . . .
C5_2 C 0.8707(2) 0.4801(2) 0.70324(15) 0.0240(6) Uani 1 1 d . . . . .
H5_2 H 0.9071 0.4109 0.7011 0.029 Uiso 1 1 calc R U . . .
C1_3 C 0.2305(2) 0.5809(2) 0.99334(14) 0.0274(6) Uani 1 1 d . . . . .
H1_3 H 0.2319 0.5259 1.0342 0.033 Uiso 1 1 calc R U . . .
C2_3 C 0.1637(2) 0.6051(2) 0.94117(15) 0.0269(6) Uani 1 1 d . . . . .
H2_3 H 0.1118 0.5695 0.9405 0.032 Uiso 1 1 calc R U . . .
C3_3 C 0.1865(3) 0.6912(2) 0.88976(15) 0.0356(8) Uani 1 1 d . . . . .
H3_3 H 0.1531 0.7239 0.8482 0.043 Uiso 1 1 calc R U . . .
C4_3 C 0.2672(3) 0.7203(2) 0.9107(2) 0.0469(10) Uani 1 1 d . . . . .
H4_3 H 0.2978 0.7765 0.8861 0.056 Uiso 1 1 calc R U . . .
C5_3 C 0.2950(3) 0.6514(3) 0.97514(18) 0.0408(8) Uani 1 1 d . . . . .
H5_3 H 0.3480 0.6527 1.0013 0.049 Uiso 1 1 calc R U . . .
C1_4 C 0.3684(2) 0.18287(19) 0.78659(13) 0.0181(5) Uani 1 1 d . . . . .
H1_4 H 0.3356 0.1727 0.7535 0.022 Uiso 1 1 calc R U . . .
C2_4 C 0.3412(2) 0.14546(18) 0.86040(13) 0.0179(5) Uani 1 1 d . . . . .
H2_4 H 0.2864 0.1067 0.8855 0.022 Uiso 1 1 calc R U . . .
C3_4 C 0.4103(2) 0.17625(19) 0.88991(13) 0.0180(5) Uani 1 1 d . . . . .
H3_4 H 0.4108 0.1607 0.9385 0.022 Uiso 1 1 calc R U . . .
C4_4 C 0.4788(2) 0.23399(18) 0.83499(13) 0.0163(5) Uani 1 1 d . . . . .
H4_4 H 0.5324 0.2646 0.8401 0.020 Uiso 1 1 calc R U . . .
C5_4 C 0.4527(2) 0.23801(19) 0.77048(13) 0.0175(5) Uani 1 1 d . . . . .
H5_4 H 0.4859 0.2717 0.7249 0.021 Uiso 1 1 calc R U . . .
B1_5 B 0.2771(2) 0.4252(2) 0.75808(14) 0.0134(5) Uani 1 1 d . . . . .
C2_5 C 0.2560(2) 0.49950(19) 0.68574(12) 0.0155(5) Uani 1 1 d . . . . .
C3_5 C 0.2295(3) 0.4452(2) 0.64127(13) 0.0243(6) Uani 1 1 d . . . . .
H3A_5 H 0.2127 0.4930 0.5963 0.037 Uiso 1 1 calc R U . . .
H3B_5 H 0.1581 0.4216 0.6665 0.037 Uiso 1 1 calc R U . . .
H3C_5 H 0.3010 0.3866 0.6329 0.037 Uiso 1 1 calc R U . . .
C4_5 C 0.3676(2) 0.5363(2) 0.64562(13) 0.0226(6) Uani 1 1 d . . . . .
H4A_5 H 0.3850 0.5708 0.6734 0.034 Uiso 1 1 calc R U . . .
H4B_5 H 0.3502 0.5840 0.6007 0.034 Uiso 1 1 calc R U . . .
H4C_5 H 0.4389 0.4776 0.6371 0.034 Uiso 1 1 calc R U . . .
C5_5 C 0.1438(3) 0.5920(2) 0.69853(15) 0.0287(6) Uani 1 1 d . . . . .
H5A_5 H 0.1603 0.6260 0.7270 0.043 Uiso 1 1 calc R U . . .
H5B_5 H 0.0720 0.5687 0.7233 0.043 Uiso 1 1 calc R U . . .
H5C_5 H 0.1279 0.6400 0.6534 0.043 Uiso 1 1 calc R U . . .
B1_6 B 0.5506(3) 0.6859(2) 0.68970(14) 0.0185(6) Uani 1 1 d . . . . .
C2_6 C 0.4735(2) 0.7970(2) 0.67300(13) 0.0226(6) Uani 1 1 d . . . . .
C3_6 C 0.5168(3) 0.8498(2) 0.59562(15) 0.0334(7) Uani 1 1 d . . . . .
H3A_6 H 0.6050 0.8401 0.5872 0.050 Uiso 1 1 calc R U . . .
H3B_6 H 0.4721 0.9229 0.5863 0.050 Uiso 1 1 calc R U . . .
H3C_6 H 0.5008 0.8197 0.5644 0.050 Uiso 1 1 calc R U . . .
C4_6 C 0.4944(3) 0.8477(2) 0.72252(16) 0.0293(6) Uani 1 1 d . . . . .
H4A_6 H 0.4693 0.8131 0.7715 0.044 Uiso 1 1 calc R U . . .
H4B_6 H 0.4456 0.9199 0.7137 0.044 Uiso 1 1 calc R U . . .
H4C_6 H 0.5816 0.8420 0.7136 0.044 Uiso 1 1 calc R U . . .
C5_6 C 0.3346(2) 0.8109(2) 0.68505(16) 0.0292(6) Uani 1 1 d . . . . .
H5A_6 H 0.3209 0.7790 0.6541 0.044 Uiso 1 1 calc R U . . .
H5B_6 H 0.2891 0.8839 0.6746 0.044 Uiso 1 1 calc R U . . .
H5C_6 H 0.3060 0.7787 0.7341 0.044 Uiso 1 1 calc R U . . .
B1 B 0.8501(2) 0.00704(19) 0.70873(12) 0.0094(5) Uani 1 1 d . . . . .
C1_7 C 0.9578(2) -0.03675(17) 0.64609(11) 0.0099(4) Uani 1 1 d . . . . .
C2_7 C 0.9516(2) -0.11164(17) 0.61976(11) 0.0110(4) Uani 1 1 d . . . . .
H2_7 H 0.8879 -0.1424 0.6414 0.013 Uiso 1 1 calc R U . . .
C3_7 C 1.0364(2) -0.14160(17) 0.56272(12) 0.0123(5) Uani 1 1 d . . . . .
C4_7 C 1.1314(2) -0.09998(18) 0.52890(12) 0.0132(5) Uani 1 1 d . . . . .
H4_7 H 1.1900 -0.1218 0.4903 0.016 Uiso 1 1 calc R U . . .
C5_7 C 1.1366(2) -0.02522(18) 0.55414(11) 0.0124(5) Uani 1 1 d . . . . .
C6_7 C 1.0526(2) 0.00711(17) 0.61096(11) 0.0110(4) Uani 1 1 d . . . . .
H6_7 H 1.0594 0.0593 0.6262 0.013 Uiso 1 1 calc R U . . .
Cl7_7 Cl 1.02438(5) -0.23502(4) 0.53168(3) 0.01627(12) Uani 1 1 d . . . . .
Cl8_7 Cl 1.25431(5) 0.03028(5) 0.51235(3) 0.01905(13) Uani 1 1 d . . . . .
C1_8 C 0.9009(2) 0.05096(17) 0.75458(11) 0.0103(4) Uani 1 1 d . . . . .
C2_8 C 1.0197(2) 0.00625(17) 0.76914(11) 0.0120(4) Uani 1 1 d . . . . .
H2_8 H 1.0747 -0.0488 0.7499 0.014 Uiso 1 1 calc R U . . .
C3_8 C 1.0580(2) 0.04131(18) 0.81133(12) 0.0140(5) Uani 1 1 d . . . . .
C4_8 C 0.9821(2) 0.11895(18) 0.84261(12) 0.0156(5) Uani 1 1 d . . . . .
H4_8 H 1.0093 0.1415 0.8720 0.019 Uiso 1 1 calc R U . . .
C5_8 C 0.8642(2) 0.16231(18) 0.82895(12) 0.0151(5) Uani 1 1 d . . . . .
C6_8 C 0.8231(2) 0.13055(18) 0.78611(12) 0.0132(5) Uani 1 1 d . . . . .
H6_8 H 0.7415 0.1628 0.7779 0.016 Uiso 1 1 calc R U . . .
Cl7_8 Cl 1.20928(6) -0.01253(5) 0.82499(3) 0.02361(14) Uani 1 1 d . . . . .
Cl8_8 Cl 0.76311(6) 0.25940(5) 0.86915(3) 0.02447(14) Uani 1 1 d . . . . .
C1_9 C 0.7978(2) -0.08416(17) 0.76753(11) 0.0098(4) Uani 1 1 d . . . . .
C2_9 C 0.8749(2) -0.18470(17) 0.78585(11) 0.0114(4) Uani 1 1 d . . . . .
H2_9 H 0.9568 -0.2027 0.7608 0.014 Uiso 1 1 calc R U . . .
C3_9 C 0.8330(2) -0.25821(17) 0.84009(11) 0.0118(4) Uani 1 1 d . . . . .
C4_9 C 0.7144(2) -0.23756(18) 0.87832(12) 0.0136(5) Uani 1 1 d . . . . .
H4_9 H 0.6866 -0.2886 0.9151 0.016 Uiso 1 1 calc R U . . .
C5_9 C 0.6385(2) -0.13840(18) 0.85997(12) 0.0136(5) Uani 1 1 d . . . . .
C6_9 C 0.6781(2) -0.06279(18) 0.80677(11) 0.0124(5) Uani 1 1 d . . . . .
H6_9 H 0.6232 0.0045 0.7968 0.015 Uiso 1 1 calc R U . . .
Cl7_9 Cl 0.93052(5) -0.38345(4) 0.86109(3) 0.01792(12) Uani 1 1 d . . . . .
Cl8_9 Cl 0.48760(5) -0.11003(5) 0.90649(3) 0.02401(14) Uani 1 1 d . . . . .
C1_10 C 0.7453(2) 0.09714(17) 0.66624(11) 0.0104(4) Uani 1 1 d . . . . .
C2_10 C 0.6487(2) 0.07790(18) 0.65298(11) 0.0115(4) Uani 1 1 d . . . . .
H2_10 H 0.6379 0.0122 0.6728 0.014 Uiso 1 1 calc R U . . .
C3_10 C 0.5682(2) 0.15324(19) 0.61126(12) 0.0142(5) Uani 1 1 d . . . . .
C4_10 C 0.5803(2) 0.24974(18) 0.58011(12) 0.0151(5) Uani 1 1 d . . . . .
H4_10 H 0.5255 0.3006 0.5513 0.018 Uiso 1 1 calc R U . . .
C5_10 C 0.6761(2) 0.26877(17) 0.59288(11) 0.0131(5) Uani 1 1 d . . . . .
C6_10 C 0.7571(2) 0.19537(17) 0.63481(11) 0.0120(4) Uani 1 1 d . . . . .
H6_10 H 0.8214 0.2118 0.6423 0.014 Uiso 1 1 calc R U . . .
Cl7_10 Cl 0.44674(6) 0.12632(5) 0.59851(3) 0.02240(13) Uani 1 1 d . . . . .
Cl8_10 Cl 0.69447(6) 0.38976(4) 0.55421(3) 0.01914(13) Uani 1 1 d . . . . .
C1_11 C 0.1539(3) 0.0939(2) 1.06170(14) 0.0286(6) Uani 1 1 d . . . . .
H1A_11 H 0.1178 0.0670 1.1111 0.034 Uiso 1 1 calc R U . . .
H1B_11 H 0.1724 0.1560 1.0591 0.034 Uiso 1 1 calc R U . . .
Cl1_11 Cl 0.04621(8) 0.12716(9) 1.00926(4) 0.0530(2) Uani 1 1 d . . . . .
Cl2_11 Cl 0.29168(7) 0.00203(6) 1.03693(4) 0.03821(18) Uani 1 1 d . . . . .
C1_12 C 1.1511(2) 0.2713(2) 0.57748(13) 0.0229(6) Uani 1 1 d . . . . .
H1A_12 H 1.2264 0.2908 0.5680 0.027 Uiso 1 1 calc R U . . .
H1B_12 H 1.1681 0.2204 0.5510 0.027 Uiso 1 1 calc R U . . .
Cl1_12 Cl 1.03103(7) 0.37986(5) 0.54884(4) 0.03334(17) Uani 1 1 d . . . . .
Cl2_12 Cl 1.11300(7) 0.21634(5) 0.66797(3) 0.02953(15) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Cu1_1 B1_6 2.123(3) . ?
Cu1_1 C3_1 2.281(3) . ?
Cu1_1 C2_1 2.387(3) . ?
Cu1_1 Mn1_1 2.4725(8) . ?
Cu1_1 Mn2_1 2.5184(9) . ?
Cu1_1 Cu2_1 2.8830(9) . ?
Cu1_1 H1_1 1.76(3) . ?
Cu2_1 B1_5 2.128(3) . ?
Cu2_1 C4_1 2.356(2) . ?
Cu2_1 C5_1 2.439(3) . ?
Cu2_1 Mn3_1 2.4449(8) . ?
Cu2_1 Mn2_1 2.4974(7) . ?
Cu2_1 H1_1 1.73(3) . ?
Mn1_1 C1_1 1.790(3) . ?
Mn1_1 C2_1 1.814(3) . ?
Mn1_1 B1_6 1.865(3) . ?
Mn1_1 C3_2 2.137(3) . ?
Mn1_1 C2_2 2.139(3) . ?
Mn1_1 C4_2 2.143(3) . ?
Mn1_1 C1_2 2.144(3) . ?
Mn1_1 C5_2 2.149(3) . ?
Mn2_1 C3_1 1.789(3) . ?
Mn2_1 C4_1 1.790(3) . ?
Mn2_1 C5_3 2.114(3) . ?
Mn2_1 C1_3 2.123(3) . ?
Mn2_1 C4_3 2.136(3) . ?
Mn2_1 C2_3 2.150(3) . ?
Mn2_1 C3_3 2.157(3) . ?
Mn2_1 H1_1 1.63(3) . ?
Mn3_1 C6_1 1.782(3) . ?
Mn3_1 C5_1 1.814(3) . ?
Mn3_1 B1_5 1.865(3) . ?
Mn3_1 C1_4 2.127(2) . ?
Mn3_1 C5_4 2.128(2) . ?
Mn3_1 C2_4 2.144(3) . ?
Mn3_1 C4_4 2.150(2) . ?
Mn3_1 C3_4 2.163(3) . ?
C1_1 O1_1 1.146(3) . ?
C2_1 O2_1 1.147(3) . ?
C3_1 O3_1 1.161(3) . ?
C4_1 O4_1 1.160(3) . ?
C5_1 O5_1 1.148(3) . ?
C6_1 O6_1 1.150(3) . ?
C1_2 C2_2 1.417(4) . ?
C1_2 C5_2 1.424(4) . ?
C1_2 H1_2 0.9500 . ?
C2_2 C3_2 1.412(4) . ?
C2_2 H2_2 0.9500 . ?
C3_2 C4_2 1.419(4) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.404(4) . ?
C4_2 H4_2 0.9500 . ?
C5_2 H5_2 0.9500 . ?
C1_3 C2_3 1.396(4) . ?
C1_3 C5_3 1.398(5) . ?
C1_3 H1_3 0.9500 . ?
C2_3 C3_3 1.406(4) . ?
C2_3 H2_3 0.9500 . ?
C3_3 C4_3 1.400(5) . ?
C3_3 H3_3 0.9500 . ?
C4_3 C5_3 1.415(5) . ?
C4_3 H4_3 0.9500 . ?
C5_3 H5_3 0.9500 . ?
C1_4 C5_4 1.415(4) . ?
C1_4 C2_4 1.417(3) . ?
C1_4 H1_4 0.9500 . ?
C2_4 C3_4 1.413(4) . ?
C2_4 H2_4 0.9500 . ?
C3_4 C4_4 1.415(3) . ?
C3_4 H3_4 0.9500 . ?
C4_4 C5_4 1.427(4) . ?
C4_4 H4_4 0.9500 . ?
C5_4 H5_4 0.9500 . ?
B1_5 C2_5 1.549(4) . ?
C2_5 C4_5 1.532(3) . ?
C2_5 C5_5 1.541(4) . ?
C2_5 C3_5 1.548(3) . ?
C3_5 H3A_5 0.9800 . ?
C3_5 H3B_5 0.9800 . ?
C3_5 H3C_5 0.9800 . ?
C4_5 H4A_5 0.9800 . ?
C4_5 H4B_5 0.9800 . ?
C4_5 H4C_5 0.9800 . ?
C5_5 H5A_5 0.9800 . ?
C5_5 H5B_5 0.9800 . ?
C5_5 H5C_5 0.9800 . ?
B1_6 C2_6 1.516(4) . ?
C2_6 C3_6 1.550(4) . ?
C2_6 C5_6 1.550(4) . ?
C2_6 C4_6 1.559(4) . ?
C3_6 H3A_6 0.9800 . ?
C3_6 H3B_6 0.9800 . ?
C3_6 H3C_6 0.9800 . ?
C4_6 H4A_6 0.9800 . ?
C4_6 H4B_6 0.9800 . ?
C4_6 H4C_6 0.9800 . ?
C5_6 H5A_6 0.9800 . ?
C5_6 H5B_6 0.9800 . ?
C5_6 H5C_6 0.9800 . ?
B1 C1_8 1.639(3) . ?
B1 C1_7 1.644(3) . ?
B1 C1_10 1.647(3) . ?
B1 C1_9 1.654(3) . ?
C1_7 C2_7 1.402(3) . ?
C1_7 C6_7 1.405(3) . ?
C2_7 C3_7 1.386(3) . ?
C2_7 H2_7 0.9500 . ?
C3_7 C4_7 1.384(3) . ?
C3_7 Cl7_7 1.748(2) . ?
C4_7 C5_7 1.380(3) . ?
C4_7 H4_7 0.9500 . ?
C5_7 C6_7 1.390(3) . ?
C5_7 Cl8_7 1.748(2) . ?
C6_7 H6_7 0.9500 . ?
C1_8 C2_8 1.400(3) . ?
C1_8 C6_8 1.408(3) . ?
C2_8 C3_8 1.386(3) . ?
C2_8 H2_8 0.9500 . ?
C3_8 C4_8 1.379(3) . ?
C3_8 Cl7_8 1.749(2) . ?
C4_8 C5_8 1.385(3) . ?
C4_8 H4_8 0.9500 . ?
C5_8 C6_8 1.386(3) . ?
C5_8 Cl8_8 1.754(2) . ?
C6_8 H6_8 0.9500 . ?
C1_9 C6_9 1.402(3) . ?
C1_9 C2_9 1.404(3) . ?
C2_9 C3_9 1.388(3) . ?
C2_9 H2_9 0.9500 . ?
C3_9 C4_9 1.384(3) . ?
C3_9 Cl7_9 1.752(2) . ?
C4_9 C5_9 1.385(3) . ?
C4_9 H4_9 0.9500 . ?
C5_9 C6_9 1.388(3) . ?
C5_9 Cl8_9 1.746(2) . ?
C6_9 H6_9 0.9500 . ?
C1_10 C2_10 1.399(3) . ?
C1_10 C6_10 1.404(3) . ?
C2_10 C3_10 1.392(3) . ?
C2_10 H2_10 0.9500 . ?
C3_10 C4_10 1.382(3) . ?
C3_10 Cl7_10 1.743(2) . ?
C4_10 C5_10 1.384(4) . ?
C4_10 H4_10 0.9500 . ?
C5_10 C6_10 1.389(3) . ?
C5_10 Cl8_10 1.746(2) . ?
C6_10 H6_10 0.9500 . ?
C1_11 Cl1_11 1.746(3) . ?
C1_11 Cl2_11 1.760(3) . ?
C1_11 H1A_11 0.9900 . ?
C1_11 H1B_11 0.9900 . ?
C1_12 Cl1_12 1.760(3) . ?
C1_12 Cl2_12 1.763(3) . ?
C1_12 H1A_12 0.9900 . ?
C1_12 H1B_12 0.9900 . ?

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
B1_6 Cu1_1 C3_1 121.03(10) . . ?
B1_6 Cu1_1 C2_1 83.68(10) . . ?
C3_1 Cu1_1 C2_1 125.89(9) . . ?
B1_6 Cu1_1 Mn1_1 47.13(8) . . ?
C3_1 Cu1_1 Mn1_1 118.12(7) . . ?
C2_1 Cu1_1 Mn1_1 43.80(6) . . ?
B1_6 Cu1_1 Mn2_1 139.09(8) . . ?
C3_1 Cu1_1 Mn2_1 43.42(7) . . ?
C2_1 Cu1_1 Mn2_1 137.21(6) . . ?
Mn1_1 Cu1_1 Mn2_1 161.124(19) . . ?
B1_6 Cu1_1 Cu2_1 141.63(8) . . ?
C3_1 Cu1_1 Cu2_1 91.78(7) . . ?
C2_1 Cu1_1 Cu2_1 92.86(7) . . ?
Mn1_1 Cu1_1 Cu2_1 135.92(2) . . ?
Mn2_1 Cu1_1 Cu2_1 54.575(18) . . ?
B1_6 Cu1_1 H1_1 124.1(9) . . ?
C3_1 Cu1_1 H1_1 83.4(9) . . ?
C2_1 Cu1_1 H1_1 124.2(9) . . ?
Mn1_1 Cu1_1 H1_1 158.5(9) . . ?
Mn2_1 Cu1_1 H1_1 40.1(9) . . ?
Cu2_1 Cu1_1 H1_1 34.0(9) . . ?
B1_5 Cu2_1 C4_1 159.29(10) . . ?
B1_5 Cu2_1 C5_1 81.76(10) . . ?
C4_1 Cu2_1 C5_1 87.47(9) . . ?
B1_5 Cu2_1 Mn3_1 47.51(7) . . ?
C4_1 Cu2_1 Mn3_1 113.76(7) . . ?
C5_1 Cu2_1 Mn3_1 43.61(6) . . ?
B1_5 Cu2_1 Mn2_1 157.30(8) . . ?
C4_1 Cu2_1 Mn2_1 43.16(6) . . ?
C5_1 Cu2_1 Mn2_1 113.06(7) . . ?
Mn3_1 Cu2_1 Mn2_1 153.644(19) . . ?
B1_5 Cu2_1 Cu1_1 113.13(7) . . ?
C4_1 Cu2_1 Cu1_1 76.27(6) . . ?
C5_1 Cu2_1 Cu1_1 163.66(6) . . ?
Mn3_1 Cu2_1 Cu1_1 143.265(19) . . ?
Mn2_1 Cu2_1 Cu1_1 55.26(2) . . ?
B1_5 Cu2_1 H1_1 118.0(9) . . ?
C4_1 Cu2_1 H1_1 80.6(9) . . ?
C5_1 Cu2_1 H1_1 144.6(9) . . ?
Mn3_1 Cu2_1 H1_1 165.5(9) . . ?
Mn2_1 Cu2_1 H1_1 40.5(9) . . ?
Cu1_1 Cu2_1 H1_1 34.7(9) . . ?
C1_1 Mn1_1 C2_1 91.40(11) . . ?
C1_1 Mn1_1 B1_6 78.40(12) . . ?
C2_1 Mn1_1 B1_6 110.02(12) . . ?
C1_1 Mn1_1 C3_2 101.21(11) . . ?
C2_1 Mn1_1 C3_2 156.65(11) . . ?
B1_6 Mn1_1 C3_2 91.87(12) . . ?
C1_1 Mn1_1 C2_2 137.96(11) . . ?
C2_1 Mn1_1 C2_2 130.38(11) . . ?
B1_6 Mn1_1 C2_2 89.27(12) . . ?
C3_2 Mn1_1 C2_2 38.56(10) . . ?
C1_1 Mn1_1 C4_2 91.00(11) . . ?
C2_1 Mn1_1 C4_2 122.56(11) . . ?
B1_6 Mn1_1 C4_2 126.60(12) . . ?
C3_2 Mn1_1 C4_2 38.72(11) . . ?
C2_2 Mn1_1 C4_2 64.58(10) . . ?
C1_1 Mn1_1 C1_2 154.46(11) . . ?
C2_1 Mn1_1 C1_2 95.89(11) . . ?
B1_6 Mn1_1 C1_2 121.26(11) . . ?
C3_2 Mn1_1 C1_2 64.69(11) . . ?
C2_2 Mn1_1 C1_2 38.62(11) . . ?
C4_2 Mn1_1 C1_2 64.49(11) . . ?
C1_1 Mn1_1 C5_2 116.71(11) . . ?
C2_1 Mn1_1 C5_2 92.25(11) . . ?
B1_6 Mn1_1 C5_2 153.33(12) . . ?
C3_2 Mn1_1 C5_2 64.55(11) . . ?
C2_2 Mn1_1 C5_2 64.65(11) . . ?
C4_2 Mn1_1 C5_2 38.18(11) . . ?
C1_2 Mn1_1 C5_2 38.74(10) . . ?
C1_1 Mn1_1 Cu1_1 112.41(8) . . ?
C2_1 Mn1_1 Cu1_1 65.58(8) . . ?
B1_6 Mn1_1 Cu1_1 56.53(9) . . ?
C3_2 Mn1_1 Cu1_1 125.10(8) . . ?
C2_2 Mn1_1 Cu1_1 92.46(8) . . ?
C4_2 Mn1_1 Cu1_1 155.70(8) . . ?
C1_2 Mn1_1 Cu1_1 92.85(8) . . ?
C5_2 Mn1_1 Cu1_1 126.19(8) . . ?
C3_1 Mn2_1 C4_1 88.56(12) . . ?
C3_1 Mn2_1 C5_3 87.84(12) . . ?
C4_1 Mn2_1 C5_3 112.46(14) . . ?
C3_1 Mn2_1 C1_3 118.57(11) . . ?
C4_1 Mn2_1 C1_3 89.20(11) . . ?
C5_3 Mn2_1 C1_3 38.53(13) . . ?
C3_1 Mn2_1 C4_3 93.61(13) . . ?
C4_1 Mn2_1 C4_3 150.97(13) . . ?
C5_3 Mn2_1 C4_3 38.89(15) . . ?
C1_3 Mn2_1 C4_3 64.41(12) . . ?
C3_1 Mn2_1 C2_3 151.99(11) . . ?
C4_1 Mn2_1 C2_3 103.29(12) . . ?
C5_3 Mn2_1 C2_3 64.21(12) . . ?
C1_3 Mn2_1 C2_3 38.14(11) . . ?
C4_3 Mn2_1 C2_3 63.85(12) . . ?
C3_1 Mn2_1 C3_3 128.88(13) . . ?
C4_1 Mn2_1 C3_3 140.64(12) . . ?
C5_3 Mn2_1 C3_3 64.45(13) . . ?
C1_3 Mn2_1 C3_3 64.07(11) . . ?
C4_3 Mn2_1 C3_3 38.06(14) . . ?
C2_3 Mn2_1 C3_3 38.11(12) . . ?
C3_1 Mn2_1 Cu2_1 120.15(8) . . ?
C4_1 Mn2_1 Cu2_1 64.21(8) . . ?
C5_3 Mn2_1 Cu2_1 150.83(9) . . ?
C1_3 Mn2_1 Cu2_1 113.42(9) . . ?
C4_3 Mn2_1 Cu2_1 135.81(12) . . ?
C2_3 Mn2_1 Cu2_1 87.77(8) . . ?
C3_3 Mn2_1 Cu2_1 98.98(10) . . ?
C3_1 Mn2_1 Cu1_1 61.22(8) . . ?
C4_1 Mn2_1 Cu1_1 96.97(8) . . ?
C5_3 Mn2_1 Cu1_1 136.91(10) . . ?
C1_3 Mn2_1 Cu1_1 173.80(8) . . ?
C4_3 Mn2_1 Cu1_1 109.44(10) . . ?
C2_3 Mn2_1 Cu1_1 139.65(8) . . ?
C3_3 Mn2_1 Cu1_1 110.84(8) . . ?
Cu2_1 Mn2_1 Cu1_1 70.17(2) . . ?
C3_1 Mn2_1 H1_1 105.1(10) . . ?
C4_1 Mn2_1 H1_1 103.4(10) . . ?
C5_3 Mn2_1 H1_1 142.2(10) . . ?
C1_3 Mn2_1 H1_1 134.9(10) . . ?
C4_3 Mn2_1 H1_1 103.9(10) . . ?
C2_3 Mn2_1 H1_1 96.8(10) . . ?
C3_3 Mn2_1 H1_1 80.4(10) . . ?
Cu2_1 Mn2_1 H1_1 43.6(10) . . ?
Cu1_1 Mn2_1 H1_1 44.1(10) . . ?
C6_1 Mn3_1 C5_1 87.85(12) . . ?
C6_1 Mn3_1 B1_5 79.40(11) . . ?
C5_1 Mn3_1 B1_5 109.15(12) . . ?
C6_1 Mn3_1 C1_4 91.95(11) . . ?
C5_1 Mn3_1 C1_4 144.49(11) . . ?
B1_5 Mn3_1 C1_4 105.68(11) . . ?
C6_1 Mn3_1 C5_4 121.68(11) . . ?
C5_1 Mn3_1 C5_4 149.27(11) . . ?
B1_5 Mn3_1 C5_4 86.45(11) . . ?
C1_4 Mn3_1 C5_4 38.84(10) . . ?
C6_1 Mn3_1 C2_4 97.18(11) . . ?
C5_1 Mn3_1 C2_4 106.09(11) . . ?
B1_5 Mn3_1 C2_4 144.40(11) . . ?
C1_4 Mn3_1 C2_4 38.74(10) . . ?
C5_4 Mn3_1 C2_4 65.04(10) . . ?
C6_1 Mn3_1 C4_4 156.83(11) . . ?
C5_1 Mn3_1 C4_4 110.30(11) . . ?
B1_5 Mn3_1 C4_4 106.55(11) . . ?
C1_4 Mn3_1 C4_4 64.89(10) . . ?
C5_4 Mn3_1 C4_4 38.97(10) . . ?
C2_4 Mn3_1 C4_4 64.66(10) . . ?
C6_1 Mn3_1 C3_4 132.05(11) . . ?
C5_1 Mn3_1 C3_4 89.96(11) . . ?
B1_5 Mn3_1 C3_4 144.84(11) . . ?
C1_4 Mn3_1 C3_4 64.36(10) . . ?
C5_4 Mn3_1 C3_4 64.60(10) . . ?
C2_4 Mn3_1 C3_4 38.31(10) . . ?
C4_4 Mn3_1 C3_4 38.29(9) . . ?
C6_1 Mn3_1 Cu2_1 115.61(9) . . ?
C5_1 Mn3_1 Cu2_1 68.02(8) . . ?
B1_5 Mn3_1 Cu2_1 57.29(8) . . ?
C1_4 Mn3_1 Cu2_1 140.82(7) . . ?
C5_4 Mn3_1 Cu2_1 102.12(7) . . ?
C2_4 Mn3_1 Cu2_1 145.87(7) . . ?
C4_4 Mn3_1 Cu2_1 85.35(7) . . ?
C3_4 Mn3_1 Cu2_1 107.66(7) . . ?
O1_1 C1_1 Mn1_1 177.7(2) . . ?
O2_1 C2_1 Mn1_1 174.8(2) . . ?
O2_1 C2_1 Cu1_1 114.50(18) . . ?
Mn1_1 C2_1 Cu1_1 70.62(9) . . ?
O3_1 C3_1 Mn2_1 169.6(2) . . ?
O3_1 C3_1 Cu1_1 115.09(18) . . ?
Mn2_1 C3_1 Cu1_1 75.36(9) . . ?
O4_1 C4_1 Mn2_1 172.2(2) . . ?
O4_1 C4_1 Cu2_1 115.03(18) . . ?
Mn2_1 C4_1 Cu2_1 72.63(9) . . ?
O5_1 C5_1 Mn3_1 174.4(2) . . ?
O5_1 C5_1 Cu2_1 117.2(2) . . ?
Mn3_1 C5_1 Cu2_1 68.38(8) . . ?
O6_1 C6_1 Mn3_1 178.5(2) . . ?
C2_2 C1_2 C5_2 107.7(2) . . ?
C2_2 C1_2 Mn1_1 70.51(15) . . ?
C5_2 C1_2 Mn1_1 70.82(15) . . ?
C2_2 C1_2 H1_2 126.2 . . ?
C5_2 C1_2 H1_2 126.2 . . ?
Mn1_1 C1_2 H1_2 124.1 . . ?
C3_2 C2_2 C1_2 108.2(2) . . ?
C3_2 C2_2 Mn1_1 70.63(15) . . ?
C1_2 C2_2 Mn1_1 70.87(15) . . ?
C3_2 C2_2 H2_2 125.9 . . ?
C1_2 C2_2 H2_2 125.9 . . ?
Mn1_1 C2_2 H2_2 124.2 . . ?
C2_2 C3_2 C4_2 107.8(2) . . ?
C2_2 C3_2 Mn1_1 70.81(15) . . ?
C4_2 C3_2 Mn1_1 70.86(15) . . ?
C2_2 C3_2 H3_2 126.1 . . ?
C4_2 C3_2 H3_2 126.1 . . ?
Mn1_1 C3_2 H3_2 123.9 . . ?
C5_2 C4_2 C3_2 108.4(2) . . ?
C5_2 C4_2 Mn1_1 71.16(15) . . ?
C3_2 C4_2 Mn1_1 70.42(15) . . ?
C5_2 C4_2 H4_2 125.8 . . ?
C3_2 C4_2 H4_2 125.8 . . ?
Mn1_1 C4_2 H4_2 124.2 . . ?
C4_2 C5_2 C1_2 108.0(2) . . ?
C4_2 C5_2 Mn1_1 70.67(15) . . ?
C1_2 C5_2 Mn1_1 70.44(15) . . ?
C4_2 C5_2 H5_2 126.0 . . ?
C1_2 C5_2 H5_2 126.0 . . ?
Mn1_1 C5_2 H5_2 124.5 . . ?
C2_3 C1_3 C5_3 108.4(3) . . ?
C2_3 C1_3 Mn2_1 71.98(16) . . ?
C5_3 C1_3 Mn2_1 70.37(16) . . ?
C2_3 C1_3 H1_3 125.8 . . ?
C5_3 C1_3 H1_3 125.8 . . ?
Mn2_1 C1_3 H1_3 123.5 . . ?
C1_3 C2_3 C3_3 108.2(3) . . ?
C1_3 C2_3 Mn2_1 69.89(15) . . ?
C3_3 C2_3 Mn2_1 71.19(17) . . ?
C1_3 C2_3 H2_3 125.9 . . ?
C3_3 C2_3 H2_3 125.9 . . ?
Mn2_1 C2_3 H2_3 124.6 . . ?
C4_3 C3_3 C2_3 107.8(3) . . ?
C4_3 C3_3 Mn2_1 70.17(18) . . ?
C2_3 C3_3 Mn2_1 70.69(16) . . ?
C4_3 C3_3 H3_3 126.1 . . ?
C2_3 C3_3 H3_3 126.1 . . ?
Mn2_1 C3_3 H3_3 124.6 . . ?
C3_3 C4_3 C5_3 108.0(3) . . ?
C3_3 C4_3 Mn2_1 71.76(17) . . ?
C5_3 C4_3 Mn2_1 69.70(17) . . ?
C3_3 C4_3 H4_3 126.0 . . ?
C5_3 C4_3 H4_3 126.0 . . ?
Mn2_1 C4_3 H4_3 124.2 . . ?
C1_3 C5_3 C4_3 107.6(3) . . ?
C1_3 C5_3 Mn2_1 71.10(16) . . ?
C4_3 C5_3 Mn2_1 71.41(17) . . ?
C1_3 C5_3 H5_3 126.2 . . ?
C4_3 C5_3 H5_3 126.2 . . ?
Mn2_1 C5_3 H5_3 123.0 . . ?
C5_4 C1_4 C2_4 108.4(2) . . ?
C5_4 C1_4 Mn3_1 70.60(14) . . ?
C2_4 C1_4 Mn3_1 71.25(14) . . ?
C5_4 C1_4 H1_4 125.8 . . ?
C2_4 C1_4 H1_4 125.8 . . ?
Mn3_1 C1_4 H1_4 124.0 . . ?
C3_4 C2_4 C1_4 107.7(2) . . ?
C3_4 C2_4 Mn3_1 71.59(14) . . ?
C1_4 C2_4 Mn3_1 70.01(14) . . ?
C3_4 C2_4 H2_4 126.1 . . ?
C1_4 C2_4 H2_4 126.1 . . ?
Mn3_1 C2_4 H2_4 123.9 . . ?
C2_4 C3_4 C4_4 108.6(2) . . ?
C2_4 C3_4 Mn3_1 70.10(14) . . ?
C4_4 C3_4 Mn3_1 70.34(14) . . ?
C2_4 C3_4 H3_4 125.7 . . ?
C4_4 C3_4 H3_4 125.7 . . ?
Mn3_1 C3_4 H3_4 125.4 . . ?
C3_4 C4_4 C5_4 107.6(2) . . ?
C3_4 C4_4 Mn3_1 71.37(14) . . ?
C5_4 C4_4 Mn3_1 69.69(14) . . ?
C3_4 C4_4 H4_4 126.2 . . ?
C5_4 C4_4 H4_4 126.2 . . ?
Mn3_1 C4_4 H4_4 124.4 . . ?
C1_4 C5_4 C4_4 107.7(2) . . ?
C1_4 C5_4 Mn3_1 70.56(14) . . ?
C4_4 C5_4 Mn3_1 71.34(14) . . ?
C1_4 C5_4 H5_4 126.1 . . ?
C4_4 C5_4 H5_4 126.1 . . ?
Mn3_1 C5_4 H5_4 123.6 . . ?
C2_5 B1_5 Mn3_1 160.6(2) . . ?
C2_5 B1_5 Cu2_1 124.22(18) . . ?
Mn3_1 B1_5 Cu2_1 75.20(10) . . ?
C4_5 C2_5 C5_5 109.4(2) . . ?
C4_5 C2_5 C3_5 108.9(2) . . ?
C5_5 C2_5 C3_5 109.4(2) . . ?
C4_5 C2_5 B1_5 111.9(2) . . ?
C5_5 C2_5 B1_5 107.8(2) . . ?
C3_5 C2_5 B1_5 109.4(2) . . ?
C2_5 C3_5 H3A_5 109.5 . . ?
C2_5 C3_5 H3B_5 109.5 . . ?
H3A_5 C3_5 H3B_5 109.5 . . ?
C2_5 C3_5 H3C_5 109.5 . . ?
H3A_5 C3_5 H3C_5 109.5 . . ?
H3B_5 C3_5 H3C_5 109.5 . . ?
C2_5 C4_5 H4A_5 109.5 . . ?
C2_5 C4_5 H4B_5 109.5 . . ?
H4A_5 C4_5 H4B_5 109.5 . . ?
C2_5 C4_5 H4C_5 109.5 . . ?
H4A_5 C4_5 H4C_5 109.5 . . ?
H4B_5 C4_5 H4C_5 109.5 . . ?
C2_5 C5_5 H5A_5 109.5 . . ?
C2_5 C5_5 H5B_5 109.5 . . ?
H5A_5 C5_5 H5B_5 109.5 . . ?
C2_5 C5_5 H5C_5 109.5 . . ?
H5A_5 C5_5 H5C_5 109.5 . . ?
H5B_5 C5_5 H5C_5 109.5 . . ?
C2_6 B1_6 Mn1_1 159.8(2) . . ?
C2_6 B1_6 Cu1_1 122.85(18) . . ?
Mn1_1 B1_6 Cu1_1 76.33(11) . . ?
B1_6 C2_6 C3_6 109.8(2) . . ?
B1_6 C2_6 C5_6 112.9(2) . . ?
C3_6 C2_6 C5_6 108.9(2) . . ?
B1_6 C2_6 C4_6 106.7(2) . . ?
C3_6 C2_6 C4_6 109.4(2) . . ?
C5_6 C2_6 C4_6 109.1(2) . . ?
C2_6 C3_6 H3A_6 109.5 . . ?
C2_6 C3_6 H3B_6 109.5 . . ?
H3A_6 C3_6 H3B_6 109.5 . . ?
C2_6 C3_6 H3C_6 109.5 . . ?
H3A_6 C3_6 H3C_6 109.5 . . ?
H3B_6 C3_6 H3C_6 109.5 . . ?
C2_6 C4_6 H4A_6 109.5 . . ?
C2_6 C4_6 H4B_6 109.5 . . ?
H4A_6 C4_6 H4B_6 109.5 . . ?
C2_6 C4_6 H4C_6 109.5 . . ?
H4A_6 C4_6 H4C_6 109.5 . . ?
H4B_6 C4_6 H4C_6 109.5 . . ?
C2_6 C5_6 H5A_6 109.5 . . ?
C2_6 C5_6 H5B_6 109.5 . . ?
H5A_6 C5_6 H5B_6 109.5 . . ?
C2_6 C5_6 H5C_6 109.5 . . ?
H5A_6 C5_6 H5C_6 109.5 . . ?
H5B_6 C5_6 H5C_6 109.5 . . ?
C1_8 B1 C1_7 112.45(18) . . ?
C1_8 B1 C1_10 112.12(18) . . ?
C1_7 B1 C1_10 103.57(17) . . ?
C1_8 B1 C1_9 103.97(17) . . ?
C1_7 B1 C1_9 111.75(18) . . ?
C1_10 B1 C1_9 113.26(18) . . ?
C2_7 C1_7 C6_7 116.6(2) . . ?
C2_7 C1_7 B1 121.43(19) . . ?
C6_7 C1_7 B1 121.5(2) . . ?
C3_7 C2_7 C1_7 121.2(2) . . ?
C3_7 C2_7 H2_7 119.4 . . ?
C1_7 C2_7 H2_7 119.4 . . ?
C4_7 C3_7 C2_7 122.3(2) . . ?
C4_7 C3_7 Cl7_7 118.27(17) . . ?
C2_7 C3_7 Cl7_7 119.46(18) . . ?
C5_7 C4_7 C3_7 116.6(2) . . ?
C5_7 C4_7 H4_7 121.7 . . ?
C3_7 C4_7 H4_7 121.7 . . ?
C4_7 C5_7 C6_7 122.7(2) . . ?
C4_7 C5_7 Cl8_7 118.03(17) . . ?
C6_7 C5_7 Cl8_7 119.26(18) . . ?
C5_7 C6_7 C1_7 120.6(2) . . ?
C5_7 C6_7 H6_7 119.7 . . ?
C1_7 C6_7 H6_7 119.7 . . ?
C2_8 C1_8 C6_8 116.7(2) . . ?
C2_8 C1_8 B1 122.02(19) . . ?
C6_8 C1_8 B1 121.0(2) . . ?
C3_8 C2_8 C1_8 120.8(2) . . ?
C3_8 C2_8 H2_8 119.6 . . ?
C1_8 C2_8 H2_8 119.6 . . ?
C4_8 C3_8 C2_8 122.7(2) . . ?
C4_8 C3_8 Cl7_8 117.78(18) . . ?
C2_8 C3_8 Cl7_8 119.48(18) . . ?
C3_8 C4_8 C5_8 116.4(2) . . ?
C3_8 C4_8 H4_8 121.8 . . ?
C5_8 C4_8 H4_8 121.8 . . ?
C4_8 C5_8 C6_8 122.5(2) . . ?
C4_8 C5_8 Cl8_8 118.12(18) . . ?
C6_8 C5_8 Cl8_8 119.33(19) . . ?
C5_8 C6_8 C1_8 120.7(2) . . ?
C5_8 C6_8 H6_8 119.6 . . ?
C1_8 C6_8 H6_8 119.6 . . ?
C6_9 C1_9 C2_9 116.5(2) . . ?
C6_9 C1_9 B1 121.6(2) . . ?
C2_9 C1_9 B1 121.55(19) . . ?
C3_9 C2_9 C1_9 121.0(2) . . ?
C3_9 C2_9 H2_9 119.5 . . ?
C1_9 C2_9 H2_9 119.5 . . ?
C4_9 C3_9 C2_9 122.5(2) . . ?
C4_9 C3_9 Cl7_9 117.41(18) . . ?
C2_9 C3_9 Cl7_9 120.03(18) . . ?
C3_9 C4_9 C5_9 116.3(2) . . ?
C3_9 C4_9 H4_9 121.8 . . ?
C5_9 C4_9 H4_9 121.8 . . ?
C4_9 C5_9 C6_9 122.5(2) . . ?
C4_9 C5_9 Cl8_9 117.56(18) . . ?
C6_9 C5_9 Cl8_9 119.93(18) . . ?
C5_9 C6_9 C1_9 121.1(2) . . ?
C5_9 C6_9 H6_9 119.5 . . ?
C1_9 C6_9 H6_9 119.5 . . ?
C2_10 C1_10 C6_10 116.6(2) . . ?
C2_10 C1_10 B1 122.5(2) . . ?
C6_10 C1_10 B1 120.5(2) . . ?
C3_10 C2_10 C1_10 121.2(2) . . ?
C3_10 C2_10 H2_10 119.4 . . ?
C1_10 C2_10 H2_10 119.4 . . ?
C4_10 C3_10 C2_10 122.1(2) . . ?
C4_10 C3_10 Cl7_10 118.60(18) . . ?
C2_10 C3_10 Cl7_10 119.34(19) . . ?
C3_10 C4_10 C5_10 116.8(2) . . ?
C3_10 C4_10 H4_10 121.6 . . ?
C5_10 C4_10 H4_10 121.6 . . ?
C4_10 C5_10 C6_10 122.3(2) . . ?
C4_10 C5_10 Cl8_10 118.05(18) . . ?
C6_10 C5_10 Cl8_10 119.61(19) . . ?
C5_10 C6_10 C1_10 120.9(2) . . ?
C5_10 C6_10 H6_10 119.5 . . ?
C1_10 C6_10 H6_10 119.5 . . ?
Cl1_11 C1_11 Cl2_11 113.19(16) . . ?
Cl1_11 C1_11 H1A_11 108.9 . . ?
Cl2_11 C1_11 H1A_11 108.9 . . ?
Cl1_11 C1_11 H1B_11 108.9 . . ?
Cl2_11 C1_11 H1B_11 108.9 . . ?
H1A_11 C1_11 H1B_11 107.8 . . ?
Cl1_12 C1_12 Cl2_12 111.07(15) . . ?
Cl1_12 C1_12 H1A_12 109.4 . . ?
Cl2_12 C1_12 H1A_12 109.4 . . ?
Cl1_12 C1_12 H1B_12 109.4 . . ?
Cl2_12 C1_12 H1B_12 109.4 . . ?
H1A_12 C1_12 H1B_12 108.0 . . ?

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
C1_1 Mn1_1 C2_1 Cu1_1 -114.06(9) . . . . ?
B1_6 Mn1_1 C2_1 Cu1_1 -35.90(11) . . . . ?
C3_2 Mn1_1 C2_1 Cu1_1 122.8(2) . . . . ?
C2_2 Mn1_1 C2_1 Cu1_1 71.08(13) . . . . ?
C4_2 Mn1_1 C2_1 Cu1_1 153.86(10) . . . . ?
C1_2 Mn1_1 C2_1 Cu1_1 90.46(8) . . . . ?
C5_2 Mn1_1 C2_1 Cu1_1 129.13(8) . . . . ?
C4_1 Mn2_1 C3_1 O3_1 -81.2(13) . . . . ?
C5_3 Mn2_1 C3_1 O3_1 31.3(13) . . . . ?
C1_3 Mn2_1 C3_1 O3_1 7.1(14) . . . . ?
C4_3 Mn2_1 C3_1 O3_1 69.8(13) . . . . ?
C2_3 Mn2_1 C3_1 O3_1 35.0(14) . . . . ?
C3_3 Mn2_1 C3_1 O3_1 85.5(13) . . . . ?
Cu2_1 Mn2_1 C3_1 O3_1 -140.0(13) . . . . ?
Cu1_1 Mn2_1 C3_1 O3_1 -180(100) . . . . ?
C4_1 Mn2_1 C3_1 Cu1_1 98.75(9) . . . . ?
C5_3 Mn2_1 C3_1 Cu1_1 -148.71(12) . . . . ?
C1_3 Mn2_1 C3_1 Cu1_1 -172.94(9) . . . . ?
C4_3 Mn2_1 C3_1 Cu1_1 -110.23(12) . . . . ?
C2_3 Mn2_1 C3_1 Cu1_1 -145.0(2) . . . . ?
C3_3 Mn2_1 C3_1 Cu1_1 -94.50(13) . . . . ?
Cu2_1 Mn2_1 C3_1 Cu1_1 39.94(9) . . . . ?
C3_1 Mn2_1 C4_1 Cu2_1 -124.76(9) . . . . ?
C5_3 Mn2_1 C4_1 Cu2_1 148.17(10) . . . . ?
C1_3 Mn2_1 C4_1 Cu2_1 116.63(9) . . . . ?
C4_3 Mn2_1 C4_1 Cu2_1 140.4(2) . . . . ?
C2_3 Mn2_1 C4_1 Cu2_1 80.88(9) . . . . ?
C3_3 Mn2_1 C4_1 Cu2_1 71.59(18) . . . . ?
Cu1_1 Mn2_1 C4_1 Cu2_1 -63.98(5) . . . . ?
C6_1 Mn3_1 C5_1 Cu2_1 -118.79(9) . . . . ?
B1_5 Mn3_1 C5_1 Cu2_1 -40.79(10) . . . . ?
C1_4 Mn3_1 C5_1 Cu2_1 150.86(15) . . . . ?
C5_4 Mn3_1 C5_1 Cu2_1 76.3(2) . . . . ?
C2_4 Mn3_1 C5_1 Cu2_1 144.35(8) . . . . ?
C4_4 Mn3_1 C5_1 Cu2_1 75.96(9) . . . . ?
C3_4 Mn3_1 C5_1 Cu2_1 109.12(8) . . . . ?
C5_2 C1_2 C2_2 C3_2 0.3(3) . . . . ?
Mn1_1 C1_2 C2_2 C3_2 -61.10(18) . . . . ?
C5_2 C1_2 C2_2 Mn1_1 61.41(18) . . . . ?
C1_2 C2_2 C3_2 C4_2 -0.3(3) . . . . ?
Mn1_1 C2_2 C3_2 C4_2 -61.55(18) . . . . ?
C1_2 C2_2 C3_2 Mn1_1 61.26(18) . . . . ?
C2_2 C3_2 C4_2 C5_2 0.2(3) . . . . ?
Mn1_1 C3_2 C4_2 C5_2 -61.35(19) . . . . ?
C2_2 C3_2 C4_2 Mn1_1 61.52(18) . . . . ?
C3_2 C4_2 C5_2 C1_2 0.0(3) . . . . ?
Mn1_1 C4_2 C5_2 C1_2 -60.86(18) . . . . ?
C3_2 C4_2 C5_2 Mn1_1 60.88(18) . . . . ?
C2_2 C1_2 C5_2 C4_2 -0.2(3) . . . . ?
Mn1_1 C1_2 C5_2 C4_2 61.01(18) . . . . ?
C2_2 C1_2 C5_2 Mn1_1 -61.21(17) . . . . ?
C5_3 C1_3 C2_3 C3_3 0.1(3) . . . . ?
Mn2_1 C1_3 C2_3 C3_3 -61.18(19) . . . . ?
C5_3 C1_3 C2_3 Mn2_1 61.27(19) . . . . ?
C1_3 C2_3 C3_3 C4_3 -0.3(3) . . . . ?
Mn2_1 C2_3 C3_3 C4_3 -60.7(2) . . . . ?
C1_3 C2_3 C3_3 Mn2_1 60.36(19) . . . . ?
C2_3 C3_3 C4_3 C5_3 0.4(3) . . . . ?
Mn2_1 C3_3 C4_3 C5_3 -60.6(2) . . . . ?
C2_3 C3_3 C4_3 Mn2_1 61.02(19) . . . . ?
C2_3 C1_3 C5_3 C4_3 0.2(3) . . . . ?
Mn2_1 C1_3 C5_3 C4_3 62.5(2) . . . . ?
C2_3 C1_3 C5_3 Mn2_1 -62.30(19) . . . . ?
C3_3 C4_3 C5_3 C1_3 -0.4(3) . . . . ?
Mn2_1 C4_3 C5_3 C1_3 -62.3(2) . . . . ?
C3_3 C4_3 C5_3 Mn2_1 61.9(2) . . . . ?
C5_4 C1_4 C2_4 C3_4 -0.9(3) . . . . ?
Mn3_1 C1_4 C2_4 C3_4 -62.04(17) . . . . ?
C5_4 C1_4 C2_4 Mn3_1 61.14(17) . . . . ?
C1_4 C2_4 C3_4 C4_4 1.0(3) . . . . ?
Mn3_1 C2_4 C3_4 C4_4 -60.06(17) . . . . ?
C1_4 C2_4 C3_4 Mn3_1 61.02(17) . . . . ?
C2_4 C3_4 C4_4 C5_4 -0.7(3) . . . . ?
Mn3_1 C3_4 C4_4 C5_4 -60.58(16) . . . . ?
C2_4 C3_4 C4_4 Mn3_1 59.91(17) . . . . ?
C2_4 C1_4 C5_4 C4_4 0.5(3) . . . . ?
Mn3_1 C1_4 C5_4 C4_4 62.04(16) . . . . ?
C2_4 C1_4 C5_4 Mn3_1 -61.55(17) . . . . ?
C3_4 C4_4 C5_4 C1_4 0.1(3) . . . . ?
Mn3_1 C4_4 C5_4 C1_4 -61.54(17) . . . . ?
C3_4 C4_4 C5_4 Mn3_1 61.65(17) . . . . ?
C6_1 Mn3_1 B1_5 C2_5 -48.0(6) . . . . ?
C5_1 Mn3_1 B1_5 C2_5 -131.9(6) . . . . ?
C1_4 Mn3_1 B1_5 C2_5 41.1(6) . . . . ?
C5_4 Mn3_1 B1_5 C2_5 75.2(6) . . . . ?
C2_4 Mn3_1 B1_5 C2_5 39.6(7) . . . . ?
C4_4 Mn3_1 B1_5 C2_5 109.0(6) . . . . ?
C3_4 Mn3_1 B1_5 C2_5 108.6(6) . . . . ?
Cu2_1 Mn3_1 B1_5 C2_5 -178.0(6) . . . . ?
C6_1 Mn3_1 B1_5 Cu2_1 130.00(10) . . . . ?
C5_1 Mn3_1 B1_5 Cu2_1 46.05(11) . . . . ?
C1_4 Mn3_1 B1_5 Cu2_1 -140.95(8) . . . . ?
C5_4 Mn3_1 B1_5 Cu2_1 -106.84(9) . . . . ?
C2_4 Mn3_1 B1_5 Cu2_1 -142.45(14) . . . . ?
C4_4 Mn3_1 B1_5 Cu2_1 -73.06(10) . . . . ?
C3_4 Mn3_1 B1_5 Cu2_1 -73.40(18) . . . . ?
Mn3_1 B1_5 C2_5 C4_5 -126.7(5) . . . . ?
Cu2_1 B1_5 C2_5 C4_5 55.6(3) . . . . ?
Mn3_1 B1_5 C2_5 C5_5 113.0(6) . . . . ?
Cu2_1 B1_5 C2_5 C5_5 -64.7(3) . . . . ?
Mn3_1 B1_5 C2_5 C3_5 -5.9(7) . . . . ?
Cu2_1 B1_5 C2_5 C3_5 176.41(17) . . . . ?
C1_1 Mn1_1 B1_6 C2_6 -69.8(6) . . . . ?
C2_1 Mn1_1 B1_6 C2_6 -157.0(6) . . . . ?
C3_2 Mn1_1 B1_6 C2_6 31.2(6) . . . . ?
C2_2 Mn1_1 B1_6 C2_6 69.7(6) . . . . ?
C4_2 Mn1_1 B1_6 C2_6 12.7(7) . . . . ?
C1_2 Mn1_1 B1_6 C2_6 92.5(6) . . . . ?
C5_2 Mn1_1 B1_6 C2_6 58.0(7) . . . . ?
Cu1_1 Mn1_1 B1_6 C2_6 163.2(7) . . . . ?
C1_1 Mn1_1 B1_6 Cu1_1 127.03(11) . . . . ?
C2_1 Mn1_1 B1_6 Cu1_1 39.79(12) . . . . ?
C3_2 Mn1_1 B1_6 Cu1_1 -131.91(10) . . . . ?
C2_2 Mn1_1 B1_6 Cu1_1 -93.43(10) . . . . ?
C4_2 Mn1_1 B1_6 Cu1_1 -150.46(10) . . . . ?
C1_2 Mn1_1 B1_6 Cu1_1 -70.63(13) . . . . ?
C5_2 Mn1_1 B1_6 Cu1_1 -105.1(2) . . . . ?
Mn1_1 B1_6 C2_6 C3_6 34.9(7) . . . . ?
Cu1_1 B1_6 C2_6 C3_6 -164.7(2) . . . . ?
Mn1_1 B1_6 C2_6 C5_6 156.6(5) . . . . ?
Cu1_1 B1_6 C2_6 C5_6 -43.0(3) . . . . ?
Mn1_1 B1_6 C2_6 C4_6 -83.5(6) . . . . ?
Cu1_1 B1_6 C2_6 C4_6 76.9(3) . . . . ?
C1_8 B1 C1_7 C2_7 154.2(2) . . . . ?
C1_10 B1 C1_7 C2_7 -84.5(2) . . . . ?
C1_9 B1 C1_7 C2_7 37.7(3) . . . . ?
C1_8 B1 C1_7 C6_7 -33.2(3) . . . . ?
C1_10 B1 C1_7 C6_7 88.0(2) . . . . ?
C1_9 B1 C1_7 C6_7 -149.7(2) . . . . ?
C6_7 C1_7 C2_7 C3_7 1.1(3) . . . . ?
B1 C1_7 C2_7 C3_7 174.0(2) . . . . ?
C1_7 C2_7 C3_7 C4_7 0.1(3) . . . . ?
C1_7 C2_7 C3_7 Cl7_7 -179.79(17) . . . . ?
C2_7 C3_7 C4_7 C5_7 -1.0(3) . . . . ?
Cl7_7 C3_7 C4_7 C5_7 178.88(17) . . . . ?
C3_7 C4_7 C5_7 C6_7 0.7(3) . . . . ?
C3_7 C4_7 C5_7 Cl8_7 -179.37(17) . . . . ?
C4_7 C5_7 C6_7 C1_7 0.6(3) . . . . ?
Cl8_7 C5_7 C6_7 C1_7 -179.33(17) . . . . ?
C2_7 C1_7 C6_7 C5_7 -1.5(3) . . . . ?
B1 C1_7 C6_7 C5_7 -174.4(2) . . . . ?
C1_7 B1 C1_8 C2_8 -35.2(3) . . . . ?
C1_10 B1 C1_8 C2_8 -151.4(2) . . . . ?
C1_9 B1 C1_8 C2_8 85.8(2) . . . . ?
C1_7 B1 C1_8 C6_8 150.1(2) . . . . ?
C1_10 B1 C1_8 C6_8 33.9(3) . . . . ?
C1_9 B1 C1_8 C6_8 -88.8(2) . . . . ?
C6_8 C1_8 C2_8 C3_8 -1.5(3) . . . . ?
B1 C1_8 C2_8 C3_8 -176.4(2) . . . . ?
C1_8 C2_8 C3_8 C4_8 1.8(3) . . . . ?
C1_8 C2_8 C3_8 Cl7_8 -177.03(17) . . . . ?
C2_8 C3_8 C4_8 C5_8 -1.0(3) . . . . ?
Cl7_8 C3_8 C4_8 C5_8 177.94(17) . . . . ?
C3_8 C4_8 C5_8 C6_8 -0.2(3) . . . . ?
C3_8 C4_8 C5_8 Cl8_8 178.58(18) . . . . ?
C4_8 C5_8 C6_8 C1_8 0.4(4) . . . . ?
Cl8_8 C5_8 C6_8 C1_8 -178.31(17) . . . . ?
C2_8 C1_8 C6_8 C5_8 0.4(3) . . . . ?
B1 C1_8 C6_8 C5_8 175.3(2) . . . . ?
C1_8 B1 C1_9 C6_9 86.0(2) . . . . ?
C1_7 B1 C1_9 C6_9 -152.5(2) . . . . ?
C1_10 B1 C1_9 C6_9 -36.0(3) . . . . ?
C1_8 B1 C1_9 C2_9 -87.1(2) . . . . ?
C1_7 B1 C1_9 C2_9 34.4(3) . . . . ?
C1_10 B1 C1_9 C2_9 150.9(2) . . . . ?
C6_9 C1_9 C2_9 C3_9 0.1(3) . . . . ?
B1 C1_9 C2_9 C3_9 173.6(2) . . . . ?
C1_9 C2_9 C3_9 C4_9 0.7(3) . . . . ?
C1_9 C2_9 C3_9 Cl7_9 179.19(17) . . . . ?
C2_9 C3_9 C4_9 C5_9 -0.4(3) . . . . ?
Cl7_9 C3_9 C4_9 C5_9 -178.97(17) . . . . ?
C3_9 C4_9 C5_9 C6_9 -0.6(3) . . . . ?
C3_9 C4_9 C5_9 Cl8_9 179.28(17) . . . . ?
C4_9 C5_9 C6_9 C1_9 1.4(4) . . . . ?
Cl8_9 C5_9 C6_9 C1_9 -178.46(18) . . . . ?
C2_9 C1_9 C6_9 C5_9 -1.1(3) . . . . ?
B1 C1_9 C6_9 C5_9 -174.6(2) . . . . ?
C1_8 B1 C1_10 C2_10 -147.9(2) . . . . ?
C1_7 B1 C1_10 C2_10 90.6(2) . . . . ?
C1_9 B1 C1_10 C2_10 -30.6(3) . . . . ?
C1_8 B1 C1_10 C6_10 39.2(3) . . . . ?
C1_7 B1 C1_10 C6_10 -82.3(2) . . . . ?
C1_9 B1 C1_10 C6_10 156.46(19) . . . . ?
C6_10 C1_10 C2_10 C3_10 -0.7(3) . . . . ?
B1 C1_10 C2_10 C3_10 -173.8(2) . . . . ?
C1_10 C2_10 C3_10 C4_10 1.0(3) . . . . ?
C1_10 C2_10 C3_10 Cl7_10 -178.15(16) . . . . ?
C2_10 C3_10 C4_10 C5_10 -0.7(3) . . . . ?
Cl7_10 C3_10 C4_10 C5_10 178.51(17) . . . . ?
C3_10 C4_10 C5_10 C6_10 0.0(3) . . . . ?
C3_10 C4_10 C5_10 Cl8_10 179.85(17) . . . . ?
C4_10 C5_10 C6_10 C1_10 0.3(3) . . . . ?
Cl8_10 C5_10 C6_10 C1_10 -179.55(16) . . . . ?
C2_10 C1_10 C6_10 C5_10 0.0(3) . . . . ?
B1 C1_10 C6_10 C5_10 173.3(2) . . . . ?

_refine_diff_density_max         1.422
_refine_diff_density_min         -0.728
_refine_diff_density_rms         0.085

_shelxl_version_number           2014/6


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: DCM'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_11'
_database_code_depnum_ccdc_archive 'CCDC 1033293'
_audit_update_record             
;
2014-11-07 deposited with the CCDC.
2015-03-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        11'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C29 H34 B2 Cu2 Mn3 O6, C24 H12 B Cl8, 2(C7 H8)'
_chemical_formula_sum            'C67 H62 B3 Cl8 Cu2 Mn3 O6'
_chemical_formula_weight         1571.09

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 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.301(4)
_cell_length_b                   14.461(3)
_cell_length_c                   21.311(7)
_cell_angle_alpha                97.172(14)
_cell_angle_beta                 96.19(3)
_cell_angle_gamma                102.139(18)
_cell_volume                     3345.5(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9790
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      27.83

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_F_000             1592
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.322
_exptl_crystal_size_mid          0.098
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    1.546
_shelx_estimated_absorpt_T_min   0.636
_shelx_estimated_absorpt_T_max   0.970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7079
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SadAbs 2014/4 (Bruker AXS)'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3.00 2.00 2.00 0.0840
3.00 -2.00 -2.00 0.0360
-1.00 4.00 1.00 0.0430
2.00 -4.00 -1.00 0.0170
-2.00 4.00 1.00 0.0470
-2.00 1.00 1.00 0.1000
0.00 0.00 -1.00 0.0100
0.00 0.00 1.00 0.0100

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_detector                 'CMOS area detector (Photon 100)'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            130653
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_av_R_equivalents  0.0500
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.216
_diffrn_reflns_theta_max         27.918
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             15988
_reflns_number_gt                12481
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.34A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.34A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2012)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
 The XXX reported least-squares restraints as shown by 
 _refine_ls_number_restraints key are attributed to DELU keyword in ShelXL 
 input ('rigid bond' restraint for all bonds in the connectivity list. 
 Standard values of 0.01 for both parameters s1 and s2 were used).
 The displacement parameters of atoms XXX and XXX of the residue YYY
 were restrained to the same value with similarity restraint SIMU. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0690P)²+8.4452P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   iterative
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15988
_refine_ls_number_parameters     858
_refine_ls_number_restraints     612
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0496
_refine_ls_wR_factor_ref         0.1408
_refine_ls_wR_factor_gt          0.1287
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1_1 Cu 0.42661(5) 0.49573(4) 0.18924(2) 0.0207(2) Uani 0.818(2) 1 d . U P A 1
Mn1_1 Mn 0.22869(5) 0.47029(4) 0.23141(3) 0.0213(2) Uani 0.818(2) 1 d . U P A 1
C1_1 C 0.2691(4) 0.4877(3) 0.3161(2) 0.0266(7) Uani 0.818(2) 1 d . U P A 1
O1_1 O 0.2933(5) 0.5011(4) 0.3708(2) 0.0386(11) Uani 0.818(2) 1 d . U P A 1
C2_1 C 0.2987(4) 0.3692(3) 0.2202(2) 0.0246(7) Uani 0.818(2) 1 d . U P A 1
O2_1 O 0.3317(3) 0.2991(2) 0.21264(16) 0.0311(7) Uani 0.818(2) 1 d . U P A 1
C1_2 C 0.1171(5) 0.4561(4) 0.1418(3) 0.0403(10) Uani 0.818(2) 1 d . U P A 1
H1_2 H 0.1458 0.4483 0.1016 0.048 Uiso 0.818(2) 1 calc R U P A 1
C2_2 C 0.1183(5) 0.5432(4) 0.1789(3) 0.0469(10) Uani 0.818(2) 1 d . U P A 1
H2_2 H 0.1476 0.6049 0.1681 0.056 Uiso 0.818(2) 1 calc R U P A 1
C3_2 C 0.0689(5) 0.5237(4) 0.2347(3) 0.0482(11) Uani 0.818(2) 1 d . U P A 1
H3_2 H 0.0591 0.5697 0.2685 0.058 Uiso 0.818(2) 1 calc R U P A 1
C4_2 C 0.0367(5) 0.4246(4) 0.2315(3) 0.0450(10) Uani 0.818(2) 1 d . U P A 1
H4_2 H 0.0006 0.3912 0.2628 0.054 Uiso 0.818(2) 1 calc R U P A 1
C5_2 C 0.0666(4) 0.3824(4) 0.1741(3) 0.0392(9) Uani 0.818(2) 1 d . U P A 1
H5_2 H 0.0546 0.3158 0.1598 0.047 Uiso 0.818(2) 1 calc R U P A 1
B1_3 B 0.3434(4) 0.5847(3) 0.2470(2) 0.0222(7) Uani 0.818(2) 1 d . U P A 1
C2_3 C 0.4082(4) 0.6902(3) 0.2744(2) 0.0260(7) Uani 0.818(2) 1 d . U P A 1
C3_3 C 0.3274(5) 0.7334(4) 0.3177(3) 0.0329(10) Uani 0.818(2) 1 d . U P A 1
H3A_3 H 0.3128 0.6955 0.3523 0.049 Uiso 0.818(2) 1 calc R U P A 1
H3B_3 H 0.3686 0.7994 0.3358 0.049 Uiso 0.818(2) 1 calc R U P A 1
H3C_3 H 0.2492 0.7327 0.2926 0.049 Uiso 0.818(2) 1 calc R U P A 1
C4_3 C 0.4312(6) 0.7492(3) 0.2202(2) 0.0403(11) Uani 0.818(2) 1 d . U P A 1
H4A_3 H 0.4828 0.7215 0.1926 0.060 Uiso 0.818(2) 1 calc R U P A 1
H4B_3 H 0.3530 0.7486 0.1951 0.060 Uiso 0.818(2) 1 calc R U P A 1
H4C_3 H 0.4724 0.8153 0.2383 0.060 Uiso 0.818(2) 1 calc R U P A 1
C5_3 C 0.5292(4) 0.6896(3) 0.3145(2) 0.0290(9) Uiso 0.818(2) 1 d . U P A 1
H5A_3 H 0.5127 0.6515 0.3488 0.043 Uiso 0.818(2) 1 calc R U P A 1
H5B_3 H 0.5811 0.6615 0.2872 0.043 Uiso 0.818(2) 1 calc R U P A 1
H5C_3 H 0.5712 0.7553 0.3330 0.043 Uiso 0.818(2) 1 calc R U P A 1
Cu1_101 Cu 0.4801(3) 0.5465(2) 0.20745(13) 0.0318(7) Uiso 0.182(2) 1 d . U P A
2
Mn1_101 Mn 0.3866(3) 0.6297(2) 0.28697(14) 0.0244(7) Uiso 0.182(2) 1 d . U P A
2
C1_101 C 0.3431(18) 0.5590(14) 0.3463(10) 0.028(2) Uiso 0.182(2) 1 d . U P A 2
O1_101 O 0.317(3) 0.513(2) 0.3844(12) 0.033(3) Uiso 0.182(2) 1 d . U P A 2
C2_101 C 0.5435(18) 0.6288(15) 0.3114(10) 0.028(3) Uiso 0.182(2) 1 d . U P A 2
O2_101 O 0.6437(14) 0.6294(11) 0.3283(8) 0.038(3) Uiso 0.182(2) 1 d . U P A 2
C1_102 C 0.4155(13) 0.7798(11) 0.3177(6) 0.031(2) Uiso 0.182(2) 1 d G U P A 2
H1_102 H 0.4775 0.8154 0.3507 0.037 Uiso 0.182(2) 1 calc R U P A 2
C2_102 C 0.2952(14) 0.7338(14) 0.3257(6) 0.031(2) Uiso 0.182(2) 1 d G U P A 2
H2_102 H 0.2627 0.7332 0.3650 0.037 Uiso 0.182(2) 1 calc R U P A 2
C3_102 C 0.2322(10) 0.6888(11) 0.2647(7) 0.032(2) Uiso 0.182(2) 1 d G U P A 2
H3_102 H 0.1500 0.6528 0.2560 0.039 Uiso 0.182(2) 1 calc R U P A 2
C4_102 C 0.3135(13) 0.7069(11) 0.2190(5) 0.032(2) Uiso 0.182(2) 1 d G U P A 2
H4_102 H 0.2952 0.6852 0.1743 0.039 Uiso 0.182(2) 1 calc R U P A 2
C5_102 C 0.4268(11) 0.7632(11) 0.2518(7) 0.0317(19) Uiso 0.182(2) 1 d G U P A 2
H5_102 H 0.4977 0.7857 0.2329 0.038 Uiso 0.182(2) 1 calc R U P A 2
B1_103 B 0.3041(14) 0.5178(10) 0.2349(8) 0.0239(13) Uiso 0.182(12) 1 d G U P A
2
C2_103 C 0.1995(11) 0.4311(8) 0.2024(5) 0.0336(13) Uiso 0.182(2) 1 d G U P A 2
C3_103 C 0.2487(17) 0.3388(10) 0.1986(9) 0.038(3) Uiso 0.182(2) 1 d G U P A 2
H3A_103 H 0.3147 0.3442 0.1720 0.058 Uiso 0.182(2) 1 calc R U P A 2
H3B_103 H 0.2801 0.3300 0.2416 0.058 Uiso 0.182(2) 1 calc R U P A 2
H3C_103 H 0.1825 0.2838 0.1796 0.058 Uiso 0.182(2) 1 calc R U P A 2
C4_103 C 0.1523(18) 0.4449(15) 0.1337(6) 0.039(3) Uiso 0.182(2) 1 d G U P A 2
H4A_103 H 0.2194 0.4501 0.1079 0.059 Uiso 0.182(2) 1 calc R U P A 2
H4B_103 H 0.0864 0.3898 0.1143 0.059 Uiso 0.182(2) 1 calc R U P A 2
H4C_103 H 0.1212 0.5034 0.1356 0.059 Uiso 0.182(2) 1 calc R U P A 2
C5_103 C 0.0956(14) 0.4226(14) 0.2442(9) 0.040(3) Uiso 0.182(2) 1 d G U P A 2
H5A_103 H 0.0644 0.4811 0.2466 0.060 Uiso 0.182(2) 1 calc R U P A 2
H5B_103 H 0.0294 0.3676 0.2253 0.060 Uiso 0.182(2) 1 calc R U P A 2
H5C_103 H 0.1270 0.4139 0.2872 0.060 Uiso 0.182(2) 1 calc R U P A 2
Cu2_4 Cu 0.61361(4) 0.38209(3) 0.17771(2) 0.02279(10) Uani 1 1 d . . . . .
Mn2_4 Mn 0.59842(5) 0.52282(4) 0.12287(3) 0.02506(12) Uani 1 1 d . . . . .
H2_4 H 0.582(4) 0.491(3) 0.195(2) 0.038 Uiso 1 1 d . U . . .
Mn3_4 Mn 0.65444(4) 0.22434(4) 0.18658(2) 0.02046(11) Uani 1 1 d . . . . .
C3_4 C 0.4529(4) 0.5463(3) 0.09572(18) 0.0300(8) Uani 1 1 d . . . . .
O3_4 O 0.3652(3) 0.5631(2) 0.07065(14) 0.0410(7) Uani 1 1 d . . . . .
C4_4 C 0.5512(3) 0.4083(3) 0.07319(17) 0.0273(7) Uani 1 1 d . . . . .
O4_4 O 0.5207(3) 0.3391(2) 0.03661(12) 0.0357(6) Uani 1 1 d . . . . .
C5_4 C 0.7463(3) 0.2845(3) 0.13279(18) 0.0290(8) Uani 1 1 d . . . . .
O5_4 O 0.8079(3) 0.3174(2) 0.09790(14) 0.0394(7) Uani 1 1 d . . . . .
C6_4 C 0.7904(3) 0.2193(3) 0.2357(2) 0.0334(8) Uani 1 1 d . . . . .
O6_4 O 0.8778(3) 0.2136(3) 0.26688(17) 0.0504(8) Uani 1 1 d . . . . .
C1_5 C 0.7645(5) 0.5398(3) 0.0824(3) 0.0310(12) Uani 0.558(6) 1 d G U P B 1
H1_5 H 0.7888 0.4909 0.0561 0.037 Uiso 0.558(6) 1 calc R U P B 1
C2_5 C 0.7892(5) 0.5603(4) 0.1500(3) 0.0363(11) Uani 0.558(6) 1 d G U P B 1
H2_5 H 0.8329 0.5276 0.1770 0.044 Uiso 0.558(6) 1 calc R U P B 1
C3_5 C 0.7372(6) 0.6383(5) 0.17031(19) 0.0410(12) Uani 0.558(6) 1 d G U P B 1
H3_5 H 0.7399 0.6669 0.2132 0.049 Uiso 0.558(6) 1 calc R U P B 1
C4_5 C 0.6803(5) 0.6660(4) 0.1152(3) 0.0386(12) Uani 0.558(6) 1 d G U P B 1
H4_5 H 0.6383 0.7164 0.1147 0.046 Uiso 0.558(6) 1 calc R U P B 1
C5_5 C 0.6972(5) 0.6051(4) 0.06083(19) 0.0321(12) Uani 0.558(6) 1 d G U P B 1
H5_5 H 0.6686 0.6076 0.0176 0.038 Uiso 0.558(6) 1 calc R U P B 1
C1_105 C 0.7104(7) 0.6694(5) 0.1590(3) 0.0351(13) Uani 0.442(6) 1 d G U P B 2
H1_105 H 0.6865 0.7158 0.1875 0.042 Uiso 0.442(6) 1 calc R U P B 2
C2_105 C 0.6835(7) 0.6545(5) 0.0914(4) 0.0380(13) Uani 0.442(6) 1 d G U P B 2
H2_105 H 0.6384 0.6891 0.0667 0.046 Uiso 0.442(6) 1 calc R U P B 2
C3_105 C 0.7358(8) 0.5787(6) 0.0671(3) 0.0396(13) Uani 0.442(6) 1 d G U P B 2
H3_105 H 0.7318 0.5537 0.0233 0.047 Uiso 0.442(6) 1 calc R U P B 2
C4_105 C 0.7950(6) 0.5467(4) 0.1197(5) 0.0385(12) Uani 0.442(6) 1 d G U P B 2
H4_105 H 0.8377 0.4966 0.1174 0.046 Uiso 0.442(6) 1 calc R U P B 2
C5_105 C 0.7793(7) 0.6028(6) 0.1765(3) 0.0346(14) Uani 0.442(6) 1 d G U P B 2
H5_105 H 0.8097 0.5968 0.2188 0.042 Uiso 0.442(6) 1 calc R U P B 2
C1_6 C 0.5617(4) 0.0915(3) 0.20903(19) 0.0313(8) Uani 1 1 d . . . . .
H1_6 H 0.5829 0.0676 0.2472 0.038 Uiso 1 1 calc R U . . .
C2_6 C 0.6089(4) 0.0748(3) 0.15085(19) 0.0336(8) Uani 1 1 d . . . . .
H2_6 H 0.6680 0.0382 0.1433 0.040 Uiso 1 1 calc R U . . .
C3_6 C 0.5533(3) 0.1216(3) 0.10624(17) 0.0293(8) Uani 1 1 d . . . . .
H3_6 H 0.5675 0.1212 0.0631 0.035 Uiso 1 1 calc R U . . .
C4_6 C 0.4726(3) 0.1694(2) 0.13620(17) 0.0253(7) Uani 1 1 d . . . . .
H4_6 H 0.4241 0.2074 0.1171 0.030 Uiso 1 1 calc R U . . .
C5_6 C 0.4774(3) 0.1499(2) 0.20039(17) 0.0267(7) Uani 1 1 d . . . . .
H5_6 H 0.4320 0.1723 0.2317 0.032 Uiso 1 1 calc R U . . .
B1_7 B 0.6551(3) 0.3142(3) 0.25697(19) 0.0233(8) Uani 1 1 d . . . . .
C2_7 C 0.6674(3) 0.3620(3) 0.32760(17) 0.0295(8) Uani 1 1 d . . . . .
C3_7 C 0.6868(5) 0.2895(4) 0.3724(2) 0.0460(11) Uani 1 1 d . . . . .
H3A_7 H 0.6156 0.2354 0.3645 0.069 Uiso 1 1 calc R U . . .
H3B_7 H 0.7601 0.2664 0.3643 0.069 Uiso 1 1 calc R U . . .
H3C_7 H 0.6971 0.3204 0.4168 0.069 Uiso 1 1 calc R U . . .
C4_7 C 0.5510(4) 0.3974(4) 0.3409(2) 0.0446(10) Uani 1 1 d . . . . .
H4A_7 H 0.4804 0.3428 0.3330 0.067 Uiso 1 1 calc R U . . .
H4B_7 H 0.5614 0.4279 0.3854 0.067 Uiso 1 1 calc R U . . .
H4C_7 H 0.5376 0.4437 0.3125 0.067 Uiso 1 1 calc R U . . .
C5_7 C 0.7786(4) 0.4468(4) 0.3397(2) 0.0498(12) Uani 1 1 d . . . . .
H5A_7 H 0.7659 0.4930 0.3111 0.075 Uiso 1 1 calc R U . . .
H5B_7 H 0.7889 0.4778 0.3841 0.075 Uiso 1 1 calc R U . . .
H5C_7 H 0.8519 0.4238 0.3316 0.075 Uiso 1 1 calc R U . . .
B1 B 0.0832(3) 0.9459(2) 0.18496(15) 0.0121(6) Uani 1 1 d . . . . .
C1_8 C 0.0251(3) 1.0039(2) 0.13241(13) 0.0133(5) Uani 1 1 d . . . . .
C2_8 C -0.0931(3) 0.9714(2) 0.09931(14) 0.0153(6) Uani 1 1 d . . . . .
H2_8 H -0.1455 0.9167 0.1098 0.018 Uiso 1 1 calc R U . . .
C3_8 C -0.1350(3) 1.0180(2) 0.05127(14) 0.0175(6) Uani 1 1 d . . . . .
C4_8 C -0.0635(3) 1.0972(2) 0.03329(15) 0.0199(6) Uani 1 1 d . . . . .
H4_8 H -0.0936 1.1287 0.0006 0.024 Uiso 1 1 calc R U . . .
C5_8 C 0.0538(3) 1.1284(2) 0.06511(15) 0.0188(6) Uani 1 1 d . . . . .
C6_8 C 0.0986(3) 1.0839(2) 0.11394(14) 0.0153(6) Uani 1 1 d . . . . .
H6_8 H 0.1799 1.1081 0.1349 0.018 Uiso 1 1 calc R U . . .
Cl7_8 Cl -0.28415(7) 0.97462(7) 0.01116(4) 0.02579(18) Uani 1 1 d . . . . .
Cl8_8 Cl 0.15096(8) 1.22666(6) 0.04284(4) 0.02951(19) Uani 1 1 d . . . . .
C1_9 C 0.1442(3) 0.8704(2) 0.14272(13) 0.0132(5) Uani 1 1 d . . . . .
C2_9 C 0.0733(3) 0.7812(2) 0.11192(14) 0.0151(6) Uani 1 1 d . . . . .
H2_9 H -0.0086 0.7611 0.1198 0.018 Uiso 1 1 calc R U . . .
C3_9 C 0.1216(3) 0.7218(2) 0.07000(14) 0.0163(6) Uani 1 1 d . . . . .
C4_9 C 0.2411(3) 0.7463(2) 0.05783(14) 0.0176(6) Uani 1 1 d . . . . .
H4_9 H 0.2737 0.7049 0.0298 0.021 Uiso 1 1 calc R U . . .
C5_9 C 0.3107(3) 0.8337(2) 0.08818(15) 0.0175(6) Uani 1 1 d . . . . .
C6_9 C 0.2646(3) 0.8954(2) 0.12920(14) 0.0143(5) Uani 1 1 d . . . . .
H6_9 H 0.3154 0.9555 0.1484 0.017 Uiso 1 1 calc R U . . .
Cl7_9 Cl 0.03073(8) 0.61302(5) 0.03058(4) 0.02489(17) Uani 1 1 d . . . . .
Cl8_9 Cl 0.46211(7) 0.86507(6) 0.07389(4) 0.02455(17) Uani 1 1 d . . . . .
C1_10 C 0.1794(3) 1.0192(2) 0.24203(13) 0.0128(5) Uani 1 1 d . . . . .
C2_10 C 0.2778(3) 0.9925(2) 0.27529(14) 0.0139(5) Uani 1 1 d . . . . .
H2_10 H 0.2980 0.9337 0.2607 0.017 Uiso 1 1 calc R U . . .
C3_10 C 0.3461(3) 1.0513(2) 0.32939(14) 0.0157(6) Uani 1 1 d . . . . .
C4_10 C 0.3215(3) 1.1370(2) 0.35356(14) 0.0188(6) Uani 1 1 d . . . . .
H4_10 H 0.3692 1.1765 0.3905 0.023 Uiso 1 1 calc R U . . .
C5_10 C 0.2232(3) 1.1624(2) 0.32095(14) 0.0182(6) Uani 1 1 d . . . . .
C6_10 C 0.1545(3) 1.1066(2) 0.26645(14) 0.0160(6) Uani 1 1 d . . . . .
H6_10 H 0.0893 1.1279 0.2452 0.019 Uiso 1 1 calc R U . . .
Cl7_10 Cl 0.46835(7) 1.01504(6) 0.36901(4) 0.02487(17) Uani 1 1 d . . . . .
Cl8_10 Cl 0.18481(9) 1.26838(6) 0.35110(4) 0.0310(2) Uani 1 1 d . . . . .
C1_11 C -0.0172(3) 0.8930(2) 0.22701(13) 0.0136(5) Uani 1 1 d . . . . .
C2_11 C 0.0037(3) 0.8153(2) 0.25686(14) 0.0158(6) Uani 1 1 d . . . . .
H2_11 H 0.0660 0.7842 0.2452 0.019 Uiso 1 1 calc R U . . .
C3_11 C -0.0656(3) 0.7837(2) 0.30292(15) 0.0186(6) Uani 1 1 d . . . . .
C4_11 C -0.1590(3) 0.8245(2) 0.32126(15) 0.0219(7) Uani 1 1 d . . . . .
H4_11 H -0.2063 0.8017 0.3527 0.026 Uiso 1 1 calc R U . . .
C5_11 C -0.1798(3) 0.9001(3) 0.29132(16) 0.0234(7) Uani 1 1 d . . . . .
C6_11 C -0.1124(3) 0.9338(2) 0.24521(15) 0.0195(6) Uani 1 1 d . . . . .
H6_11 H -0.1310 0.9855 0.2256 0.023 Uiso 1 1 calc R U . . .
Cl7_11 Cl -0.03360(9) 0.69081(7) 0.34246(5) 0.0347(2) Uani 1 1 d . . . . .
Cl8_11 Cl -0.29363(9) 0.95609(8) 0.31490(5) 0.0400(2) Uani 1 1 d . . . . .
C1_12 C 0.4820(2) 0.7896(2) 0.48179(11) 0.0501(12) Uani 1 1 d G . . . .
C2_12 C 0.5901(3) 0.8540(2) 0.47585(13) 0.0616(15) Uani 1 1 d G . . . .
H2_12 H 0.5895 0.9277 0.4723 0.074 Uiso 1 1 d G U . . .
C3_12 C 0.6991(2) 0.8227(3) 0.47455(15) 0.074(2) Uani 1 1 d G . . . .
H3_12 H 0.7825 0.8723 0.4700 0.089 Uiso 1 1 d G U . . .
C4_12 C 0.6999(3) 0.7271(4) 0.47920(14) 0.084(2) Uani 1 1 d G . . . .
H4_12 H 0.7840 0.7030 0.4782 0.101 Uiso 1 1 d G U . . .
C5_12 C 0.5917(3) 0.6628(3) 0.48515(15) 0.0744(19) Uani 1 1 d G . . . .
H5_12 H 0.5924 0.5890 0.4887 0.089 Uiso 1 1 d G U . . .
C6_12 C 0.4828(3) 0.6940(2) 0.48644(13) 0.0517(12) Uani 1 1 d G . . . .
H6_12 H 0.3993 0.6444 0.4910 0.062 Uiso 1 1 d G U . . .
C7_12 C 0.3637(3) 0.8236(3) 0.48319(19) 0.0716(17) Uani 1 1 d G . . . .
H7A_12 H 0.3809 0.8995 0.4790 0.107 Uiso 1 1 d G U . . .
H7B_12 H 0.2964 0.7831 0.4435 0.107 Uiso 1 1 d G U . . .
H7C_12 H 0.3289 0.8125 0.5281 0.107 Uiso 1 1 d G U . . .
C1_13 C -0.0197(9) 0.4036(7) 0.4884(4) 0.033(2) Uani 0.5 1 d G U P C -1
C2_13 C 0.0644(10) 0.4577(7) 0.4559(5) 0.035(2) Uani 0.5 1 d G U P C -1
H2_13 H 0.1198 0.4230 0.4268 0.042 Uiso 0.5 1 d G U P C -1
C3_13 C 0.0767(12) 0.5568(7) 0.4611(6) 0.038(2) Uani 0.5 1 d G U P C -1
H3_13 H 0.1416 0.5986 0.4360 0.046 Uiso 0.5 1 d G U P C -1
C4_13 C 0.0049(13) 0.6018(7) 0.4988(6) 0.038(2) Uani 0.5 1 d G U P C -1
H4_13 H 0.0144 0.6783 0.5028 0.045 Uiso 0.5 1 d G U P C -1
C5_13 C -0.0792(12) 0.5477(7) 0.5312(6) 0.037(2) Uani 0.5 1 d G U P C -1
H5_13 H -0.1347 0.5825 0.5603 0.044 Uiso 0.5 1 d G U P C -1
C6_13 C -0.0915(10) 0.4486(7) 0.5260(5) 0.033(2) Uani 0.5 1 d G U P C -1
H6_13 H -0.1564 0.4068 0.5511 0.039 Uiso 0.5 1 d G U P C -1
C7_13 C -0.0331(8) 0.2959(7) 0.4827(4) 0.0441(19) Uani 0.5 1 d G U P C -1
H7A_13 H 0.0298 0.2741 0.4516 0.066 Uiso 0.5 1 d G U P C -1
H7B_13 H -0.0120 0.2769 0.5299 0.066 Uiso 0.5 1 d G U P C -1
H7C_13 H -0.1266 0.2597 0.4626 0.066 Uiso 0.5 1 d G U P C -1
C1_14 C -0.0432(9) 1.0174(8) 0.5305(4) 0.099(3) Uiso 0.5 1 d G U P D -1
C2_14 C -0.0333(10) 1.0418(8) 0.4694(5) 0.095(3) Uiso 0.5 1 d G U P D -1
H2_14 H -0.0834 1.0913 0.4519 0.114 Uiso 0.5 1 d G U P D -1
C3_14 C 0.0417(11) 1.0018(9) 0.4310(4) 0.101(3) Uiso 0.5 1 d G U P D -1
H3_14 H 0.0494 1.0206 0.3839 0.121 Uiso 0.5 1 d G U P D -1
C4_14 C 0.1068(9) 0.9376(8) 0.4536(6) 0.115(3) Uiso 0.5 1 d G U P D -1
H4_14 H 0.1647 0.9068 0.4240 0.138 Uiso 0.5 1 d G U P D -1
C5_14 C 0.0969(10) 0.9132(8) 0.5147(6) 0.118(3) Uiso 0.5 1 d G U P D -1
H5_14 H 0.1471 0.8636 0.5321 0.142 Uiso 0.5 1 d G U P D -1
C6_14 C 0.0219(11) 0.9531(8) 0.5531(5) 0.110(3) Uiso 0.5 1 d G U P D -1
H6_14 H 0.0142 0.9343 0.6002 0.132 Uiso 0.5 1 d G U P D -1
C7_14 C -0.1246(12) 1.0607(11) 0.5722(6) 0.131(5) Uiso 0.5 1 d G U P D -1
H7A_14 H -0.1674 1.1087 0.5467 0.197 Uiso 0.5 1 d G U P D -1
H7B_14 H -0.1951 1.0038 0.5836 0.197 Uiso 0.5 1 d G U P D -1
H7C_14 H -0.0697 1.1009 0.6162 0.197 Uiso 0.5 1 d G U P D -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Cu1_1 B1_3 2.102(5) . ?
Cu1_1 C3_4 2.235(4) . ?
Cu1_1 C2_1 2.295(4) . ?
Cu1_1 Mn1_1 2.4730(11) . ?
Cu1_1 Mn2_4 2.5167(10) . ?
Cu1_1 Cu2_4 2.9493(10) . ?
Cu1_1 H2_4 1.77(4) . ?
Mn1_1 C1_1 1.787(5) . ?
Mn1_1 C2_1 1.806(4) . ?
Mn1_1 B1_3 1.843(5) . ?
Mn1_1 C3_2 2.113(5) . ?
Mn1_1 C2_2 2.113(5) . ?
Mn1_1 C4_2 2.131(5) . ?
Mn1_1 C1_2 2.134(5) . ?
Mn1_1 C5_2 2.148(5) . ?
C1_1 O1_1 1.149(6) . ?
C2_1 O2_1 1.150(5) . ?
C1_2 C5_2 1.394(8) . ?
C1_2 C2_2 1.398(8) . ?
C1_2 H1_2 0.9500 . ?
C2_2 C3_2 1.403(9) . ?
C2_2 H2_2 0.9500 . ?
C3_2 C4_2 1.393(8) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.405(8) . ?
C4_2 H4_2 0.9500 . ?
C5_2 H5_2 0.9500 . ?
B1_3 C2_3 1.556(6) . ?
C2_3 C4_3 1.531(6) . ?
C2_3 C3_3 1.534(6) . ?
C2_3 C5_3 1.535(6) . ?
C3_3 H3A_3 0.9800 . ?
C3_3 H3B_3 0.9800 . ?
C3_3 H3C_3 0.9800 . ?
C4_3 H4A_3 0.9800 . ?
C4_3 H4B_3 0.9800 . ?
C4_3 H4C_3 0.9800 . ?
C5_3 H5A_3 0.9800 . ?
C5_3 H5B_3 0.9800 . ?
C5_3 H5C_3 0.9800 . ?
Cu1_101 B1_103 2.105(17) . ?
Cu1_101 C2_101 2.34(2) . ?
Cu1_101 C3_4 2.367(5) . ?
Cu1_101 Mn2_4 2.390(3) . ?
Cu1_101 Mn1_101 2.418(4) . ?
Cu1_101 H2_4 1.56(4) . ?
Mn1_101 C1_101 1.77(2) . ?
Mn1_101 C2_101 1.80(2) . ?
Mn1_101 B1_103 1.848(13) . ?
Mn1_101 C2_102 2.131(18) . ?
Mn1_101 C1_102 2.132(16) . ?
Mn1_101 C3_102 2.133(16) . ?
Mn1_101 C5_102 2.135(16) . ?
Mn1_101 C4_102 2.136(15) . ?
C1_101 O1_101 1.14(4) . ?
C2_101 O2_101 1.15(3) . ?
C1_102 C5_102 1.4200 . ?
C1_102 C2_102 1.4200 . ?
C1_102 H1_102 0.9500 . ?
C2_102 C3_102 1.4200 . ?
C2_102 H2_102 0.9500 . ?
C3_102 C4_102 1.4200 . ?
C3_102 H3_102 0.9500 . ?
C4_102 C5_102 1.4200 . ?
C4_102 H4_102 0.9500 . ?
C5_102 H5_102 0.9500 . ?
B1_103 C2_103 1.5591 . ?
C2_103 C5_103 1.5413 . ?
C2_103 C3_103 1.5464 . ?
C2_103 C4_103 1.5550 . ?
C3_103 H3A_103 0.9800 . ?
C3_103 H3B_103 0.9800 . ?
C3_103 H3C_103 0.9800 . ?
C4_103 H4A_103 0.9800 . ?
C4_103 H4B_103 0.9800 . ?
C4_103 H4C_103 0.9800 . ?
C5_103 H5A_103 0.9800 . ?
C5_103 H5B_103 0.9800 . ?
C5_103 H5C_103 0.9800 . ?
Cu2_4 B1_7 2.115(4) . ?
Cu2_4 C4_4 2.364(3) . ?
Cu2_4 Mn3_4 2.4462(8) . ?
Cu2_4 C5_4 2.453(4) . ?
Cu2_4 Mn2_4 2.4967(8) . ?
Cu2_4 H2_4 1.69(4) . ?
Mn2_4 C4_4 1.793(4) . ?
Mn2_4 C3_4 1.798(4) . ?
Mn2_4 C3_5 2.098(6) . ?
Mn2_4 C2_5 2.107(5) . ?
Mn2_4 C4_5 2.117(6) . ?
Mn2_4 C1_5 2.130(5) . ?
Mn2_4 C5_5 2.136(5) . ?
Mn2_4 C3_105 2.141(7) . ?
Mn2_4 C2_105 2.165(7) . ?
Mn2_4 C4_105 2.185(7) . ?
Mn2_4 C1_105 2.223(7) . ?
Mn2_4 C5_105 2.235(7) . ?
Mn2_4 H2_4 1.68(4) . ?
Mn3_4 C6_4 1.783(4) . ?
Mn3_4 C5_4 1.810(4) . ?
Mn3_4 B1_7 1.857(4) . ?
Mn3_4 C1_6 2.124(4) . ?
Mn3_4 C5_6 2.133(3) . ?
Mn3_4 C2_6 2.135(4) . ?
Mn3_4 C4_6 2.152(3) . ?
Mn3_4 C3_6 2.162(4) . ?
C3_4 O3_4 1.160(5) . ?
C4_4 O4_4 1.153(5) . ?
C5_4 O5_4 1.151(4) . ?
C6_4 O6_4 1.153(5) . ?
C1_5 C2_5 1.4200 . ?
C1_5 C5_5 1.4200 . ?
C1_5 H1_5 0.9500 . ?
C2_5 C3_5 1.4200 . ?
C2_5 H2_5 0.9500 . ?
C3_5 C4_5 1.4200 . ?
C3_5 H3_5 0.9500 . ?
C4_5 C5_5 1.4200 . ?
C4_5 H4_5 0.9500 . ?
C5_5 H5_5 0.9500 . ?
C1_105 C5_105 1.4200 . ?
C1_105 C2_105 1.4200 . ?
C1_105 H1_105 0.9500 . ?
C2_105 C3_105 1.4200 . ?
C2_105 H2_105 0.9500 . ?
C3_105 C4_105 1.4200 . ?
C3_105 H3_105 0.9500 . ?
C4_105 C5_105 1.4200 . ?
C4_105 H4_105 0.9500 . ?
C5_105 H5_105 0.9500 . ?
C1_6 C5_6 1.413(5) . ?
C1_6 C2_6 1.416(6) . ?
C1_6 H1_6 0.9500 . ?
C2_6 C3_6 1.403(5) . ?
C2_6 H2_6 0.9500 . ?
C3_6 C4_6 1.413(5) . ?
C3_6 H3_6 0.9500 . ?
C4_6 C5_6 1.428(5) . ?
C4_6 H4_6 0.9500 . ?
C5_6 H5_6 0.9500 . ?
B1_7 C2_7 1.555(5) . ?
C2_7 C5_7 1.533(6) . ?
C2_7 C3_7 1.537(6) . ?
C2_7 C4_7 1.548(6) . ?
C3_7 H3A_7 0.9800 . ?
C3_7 H3B_7 0.9800 . ?
C3_7 H3C_7 0.9800 . ?
C4_7 H4A_7 0.9800 . ?
C4_7 H4B_7 0.9800 . ?
C4_7 H4C_7 0.9800 . ?
C5_7 H5A_7 0.9800 . ?
C5_7 H5B_7 0.9800 . ?
C5_7 H5C_7 0.9800 . ?
B1 C1_9 1.638(4) . ?
B1 C1_10 1.641(4) . ?
B1 C1_8 1.642(4) . ?
B1 C1_11 1.643(4) . ?
C1_8 C2_8 1.397(4) . ?
C1_8 C6_8 1.402(4) . ?
C2_8 C3_8 1.389(4) . ?
C2_8 H2_8 0.9500 . ?
C3_8 C4_8 1.377(5) . ?
C3_8 Cl7_8 1.753(3) . ?
C4_8 C5_8 1.379(5) . ?
C4_8 H4_8 0.9500 . ?
C5_8 C6_8 1.394(4) . ?
C5_8 Cl8_8 1.754(3) . ?
C6_8 H6_8 0.9500 . ?
C1_9 C6_9 1.403(4) . ?
C1_9 C2_9 1.406(4) . ?
C2_9 C3_9 1.395(4) . ?
C2_9 H2_9 0.9500 . ?
C3_9 C4_9 1.383(4) . ?
C3_9 Cl7_9 1.744(3) . ?
C4_9 C5_9 1.379(4) . ?
C4_9 H4_9 0.9500 . ?
C5_9 C6_9 1.389(4) . ?
C5_9 Cl8_9 1.746(3) . ?
C6_9 H6_9 0.9500 . ?
C1_10 C6_10 1.401(4) . ?
C1_10 C2_10 1.403(4) . ?
C2_10 C3_10 1.391(4) . ?
C2_10 H2_10 0.9500 . ?
C3_10 C4_10 1.377(4) . ?
C3_10 Cl7_10 1.749(3) . ?
C4_10 C5_10 1.386(4) . ?
C4_10 H4_10 0.9500 . ?
C5_10 C6_10 1.382(4) . ?
C5_10 Cl8_10 1.744(3) . ?
C6_10 H6_10 0.9500 . ?
C1_11 C6_11 1.399(4) . ?
C1_11 C2_11 1.407(4) . ?
C2_11 C3_11 1.383(4) . ?
C2_11 H2_11 0.9500 . ?
C3_11 C4_11 1.381(5) . ?
C3_11 Cl7_11 1.751(3) . ?
C4_11 C5_11 1.382(5) . ?
C4_11 H4_11 0.9500 . ?
C5_11 C6_11 1.381(4) . ?
C5_11 Cl8_11 1.743(3) . ?
C6_11 H6_11 0.9500 . ?
C1_12 C6_12 1.4000 . ?
C1_12 C2_12 1.4000 . ?
C1_12 C7_12 1.5200 . ?
C2_12 C3_12 1.4000 . ?
C2_12 H2_12 1.0800 . ?
C3_12 C4_12 1.4000 . ?
C3_12 H3_12 1.0800 . ?
C4_12 C5_12 1.4000 . ?
C4_12 H4_12 1.0800 . ?
C5_12 C6_12 1.4000 . ?
C5_12 H5_12 1.0800 . ?
C6_12 H6_12 1.0800 . ?
C7_12 H7A_12 1.0900 . ?
C7_12 H7B_12 1.0900 . ?
C7_12 H7C_12 1.0900 . ?
C1_13 C2_13 1.4000 . ?
C1_13 C6_13 1.4000 . ?
C1_13 C7_13 1.5200 . ?
C2_13 C3_13 1.4000 . ?
C2_13 H2_13 1.0800 . ?
C3_13 C4_13 1.4000 . ?
C3_13 H3_13 1.0800 . ?
C4_13 C5_13 1.4000 . ?
C4_13 H4_13 1.0800 . ?
C5_13 C6_13 1.4000 . ?
C5_13 H5_13 1.0800 . ?
C6_13 H6_13 1.0800 . ?
C7_13 H7A_13 1.0900 . ?
C7_13 H7B_13 1.0900 . ?
C7_13 H7C_13 1.0900 . ?
C1_14 C2_14 1.4000 . ?
C1_14 C6_14 1.4000 . ?
C1_14 C7_14 1.5200 . ?
C2_14 C3_14 1.4000 . ?
C2_14 H2_14 1.0800 . ?
C3_14 C4_14 1.4000 . ?
C3_14 H3_14 1.0800 . ?
C4_14 C5_14 1.4000 . ?
C4_14 H4_14 1.0800 . ?
C5_14 C6_14 1.4000 . ?
C5_14 H5_14 1.0800 . ?
C6_14 H6_14 1.0800 . ?
C7_14 H7A_14 1.0900 . ?
C7_14 H7B_14 1.0900 . ?
C7_14 H7C_14 1.0900 . ?

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
B1_3 Cu1_1 C3_4 112.01(16) . . ?
B1_3 Cu1_1 C2_1 86.67(17) . . ?
C3_4 Cu1_1 C2_1 134.48(16) . . ?
B1_3 Cu1_1 Mn1_1 46.63(13) . . ?
C3_4 Cu1_1 Mn1_1 123.38(11) . . ?
C2_1 Cu1_1 Mn1_1 44.32(11) . . ?
B1_3 Cu1_1 Mn2_4 135.07(13) . . ?
C3_4 Cu1_1 Mn2_4 43.97(10) . . ?
C2_1 Cu1_1 Mn2_4 138.16(11) . . ?
Mn1_1 Cu1_1 Mn2_4 166.89(3) . . ?
B1_3 Cu1_1 Cu2_4 149.01(13) . . ?
C3_4 Cu1_1 Cu2_4 92.01(10) . . ?
C2_1 Cu1_1 Cu2_4 90.04(11) . . ?
Mn1_1 Cu1_1 Cu2_4 133.74(3) . . ?
Mn2_4 Cu1_1 Cu2_4 53.65(2) . . ?
B1_3 Cu1_1 H2_4 128.4(14) . . ?
C3_4 Cu1_1 H2_4 85.7(14) . . ?
C2_1 Cu1_1 H2_4 115.5(14) . . ?
Mn1_1 Cu1_1 H2_4 150.9(14) . . ?
Mn2_4 Cu1_1 H2_4 41.8(14) . . ?
Cu2_4 Cu1_1 H2_4 30.7(14) . . ?
C1_1 Mn1_1 C2_1 92.6(2) . . ?
C1_1 Mn1_1 B1_3 77.2(2) . . ?
C2_1 Mn1_1 B1_3 111.8(2) . . ?
C1_1 Mn1_1 C3_2 94.7(2) . . ?
C2_1 Mn1_1 C3_2 149.2(2) . . ?
B1_3 Mn1_1 C3_2 99.1(2) . . ?
C1_1 Mn1_1 C2_2 126.9(2) . . ?
C2_1 Mn1_1 C2_2 140.1(2) . . ?
B1_3 Mn1_1 C2_2 85.7(2) . . ?
C3_2 Mn1_1 C2_2 38.8(3) . . ?
C1_1 Mn1_1 C4_2 96.1(2) . . ?
C2_1 Mn1_1 C4_2 111.1(2) . . ?
B1_3 Mn1_1 C4_2 136.8(2) . . ?
C3_2 Mn1_1 C4_2 38.3(2) . . ?
C2_2 Mn1_1 C4_2 64.2(2) . . ?
C1_1 Mn1_1 C1_2 158.4(2) . . ?
C2_1 Mn1_1 C1_2 102.3(2) . . ?
B1_3 Mn1_1 C1_2 110.8(2) . . ?
C3_2 Mn1_1 C1_2 64.6(2) . . ?
C2_2 Mn1_1 C1_2 38.4(2) . . ?
C4_2 Mn1_1 C1_2 64.0(2) . . ?
C1_1 Mn1_1 C5_2 128.8(2) . . ?
C2_1 Mn1_1 C5_2 87.9(2) . . ?
B1_3 Mn1_1 C5_2 148.0(2) . . ?
C3_2 Mn1_1 C5_2 64.4(2) . . ?
C2_2 Mn1_1 C5_2 64.1(2) . . ?
C4_2 Mn1_1 C5_2 38.3(2) . . ?
C1_2 Mn1_1 C5_2 38.0(2) . . ?
C1_1 Mn1_1 Cu1_1 104.52(14) . . ?
C2_1 Mn1_1 Cu1_1 62.60(14) . . ?
B1_3 Mn1_1 Cu1_1 56.03(15) . . ?
C3_2 Mn1_1 Cu1_1 142.59(19) . . ?
C2_2 Mn1_1 Cu1_1 106.40(19) . . ?
C4_2 Mn1_1 Cu1_1 158.50(16) . . ?
C1_2 Mn1_1 Cu1_1 96.32(17) . . ?
C5_2 Mn1_1 Cu1_1 120.49(15) . . ?
O1_1 C1_1 Mn1_1 178.0(5) . . ?
O2_1 C2_1 Mn1_1 173.1(4) . . ?
O2_1 C2_1 Cu1_1 113.2(3) . . ?
Mn1_1 C2_1 Cu1_1 73.08(15) . . ?
C5_2 C1_2 C2_2 108.1(5) . . ?
C5_2 C1_2 Mn1_1 71.5(3) . . ?
C2_2 C1_2 Mn1_1 70.0(3) . . ?
C5_2 C1_2 H1_2 125.9 . . ?
C2_2 C1_2 H1_2 125.9 . . ?
Mn1_1 C1_2 H1_2 124.1 . . ?
C1_2 C2_2 C3_2 108.2(5) . . ?
C1_2 C2_2 Mn1_1 71.6(3) . . ?
C3_2 C2_2 Mn1_1 70.6(3) . . ?
C1_2 C2_2 H2_2 125.9 . . ?
C3_2 C2_2 H2_2 125.9 . . ?
Mn1_1 C2_2 H2_2 123.6 . . ?
C4_2 C3_2 C2_2 107.6(5) . . ?
C4_2 C3_2 Mn1_1 71.6(3) . . ?
C2_2 C3_2 Mn1_1 70.7(3) . . ?
C4_2 C3_2 H3_2 126.2 . . ?
C2_2 C3_2 H3_2 126.2 . . ?
Mn1_1 C3_2 H3_2 123.2 . . ?
C3_2 C4_2 C5_2 108.5(6) . . ?
C3_2 C4_2 Mn1_1 70.1(3) . . ?
C5_2 C4_2 Mn1_1 71.5(3) . . ?
C3_2 C4_2 H4_2 125.8 . . ?
C5_2 C4_2 H4_2 125.8 . . ?
Mn1_1 C4_2 H4_2 124.3 . . ?
C1_2 C5_2 C4_2 107.6(5) . . ?
C1_2 C5_2 Mn1_1 70.5(3) . . ?
C4_2 C5_2 Mn1_1 70.2(3) . . ?
C1_2 C5_2 H5_2 126.2 . . ?
C4_2 C5_2 H5_2 126.2 . . ?
Mn1_1 C5_2 H5_2 124.8 . . ?
C2_3 B1_3 Mn1_1 160.7(4) . . ?
C2_3 B1_3 Cu1_1 121.9(3) . . ?
Mn1_1 B1_3 Cu1_1 77.34(17) . . ?
C4_3 C2_3 C3_3 109.6(4) . . ?
C4_3 C2_3 C5_3 110.7(4) . . ?
C3_3 C2_3 C5_3 108.9(4) . . ?
C4_3 C2_3 B1_3 110.6(4) . . ?
C3_3 C2_3 B1_3 109.1(4) . . ?
C5_3 C2_3 B1_3 107.9(4) . . ?
C2_3 C3_3 H3A_3 109.5 . . ?
C2_3 C3_3 H3B_3 109.5 . . ?
H3A_3 C3_3 H3B_3 109.5 . . ?
C2_3 C3_3 H3C_3 109.5 . . ?
H3A_3 C3_3 H3C_3 109.5 . . ?
H3B_3 C3_3 H3C_3 109.5 . . ?
C2_3 C4_3 H4A_3 109.5 . . ?
C2_3 C4_3 H4B_3 109.5 . . ?
H4A_3 C4_3 H4B_3 109.5 . . ?
C2_3 C4_3 H4C_3 109.5 . . ?
H4A_3 C4_3 H4C_3 109.5 . . ?
H4B_3 C4_3 H4C_3 109.5 . . ?
C2_3 C5_3 H5A_3 109.5 . . ?
C2_3 C5_3 H5B_3 109.5 . . ?
H5A_3 C5_3 H5B_3 109.5 . . ?
C2_3 C5_3 H5C_3 109.5 . . ?
H5A_3 C5_3 H5C_3 109.5 . . ?
H5B_3 C5_3 H5C_3 109.5 . . ?
B1_103 Cu1_101 C2_101 85.4(7) . . ?
B1_103 Cu1_101 C3_4 106.6(5) . . ?
C2_101 Cu1_101 C3_4 150.2(5) . . ?
B1_103 Cu1_101 Mn2_4 145.3(4) . . ?
C2_101 Cu1_101 Mn2_4 129.3(5) . . ?
C3_4 Cu1_101 Mn2_4 44.41(11) . . ?
B1_103 Cu1_101 Mn1_101 47.6(4) . . ?
C2_101 Cu1_101 Mn1_101 44.3(5) . . ?
C3_4 Cu1_101 Mn1_101 127.60(16) . . ?
Mn2_4 Cu1_101 Mn1_101 159.12(16) . . ?
B1_103 Cu1_101 H2_4 137.6(17) . . ?
C2_101 Cu1_101 H2_4 103.7(17) . . ?
C3_4 Cu1_101 H2_4 85.9(16) . . ?
Mn2_4 Cu1_101 H2_4 44.5(16) . . ?
Mn1_101 Cu1_101 H2_4 145.8(16) . . ?
C1_101 Mn1_101 C2_101 89.4(9) . . ?
C1_101 Mn1_101 B1_103 80.8(9) . . ?
C2_101 Mn1_101 B1_103 111.9(9) . . ?
C1_101 Mn1_101 C2_102 90.0(8) . . ?
C2_101 Mn1_101 C2_102 124.7(8) . . ?
B1_103 Mn1_101 C2_102 122.4(7) . . ?
C1_101 Mn1_101 C1_102 113.8(8) . . ?
C2_101 Mn1_101 C1_102 93.0(8) . . ?
B1_103 Mn1_101 C1_102 151.7(7) . . ?
C2_102 Mn1_101 C1_102 38.9(3) . . ?
C1_101 Mn1_101 C3_102 103.5(8) . . ?
C2_101 Mn1_101 C3_102 157.6(8) . . ?
B1_103 Mn1_101 C3_102 88.4(7) . . ?
C2_102 Mn1_101 C3_102 38.9(3) . . ?
C1_102 Mn1_101 C3_102 65.2(4) . . ?
C1_101 Mn1_101 C5_102 152.4(8) . . ?
C2_101 Mn1_101 C5_102 95.0(8) . . ?
B1_103 Mn1_101 C5_102 121.9(7) . . ?
C2_102 Mn1_101 C5_102 65.2(3) . . ?
C1_102 Mn1_101 C5_102 38.9(3) . . ?
C3_102 Mn1_101 C5_102 65.1(3) . . ?
C1_101 Mn1_101 C4_102 141.4(8) . . ?
C2_101 Mn1_101 C4_102 128.8(8) . . ?
B1_103 Mn1_101 C4_102 88.2(7) . . ?
C2_102 Mn1_101 C4_102 65.2(3) . . ?
C1_102 Mn1_101 C4_102 65.1(3) . . ?
C3_102 Mn1_101 C4_102 38.9(2) . . ?
C5_102 Mn1_101 C4_102 38.8(3) . . ?
C1_101 Mn1_101 Cu1_101 111.8(7) . . ?
C2_101 Mn1_101 Cu1_101 65.5(7) . . ?
B1_103 Mn1_101 Cu1_101 57.3(5) . . ?
C2_102 Mn1_101 Cu1_101 156.8(4) . . ?
C1_102 Mn1_101 Cu1_101 128.9(4) . . ?
C3_102 Mn1_101 Cu1_101 123.6(4) . . ?
C5_102 Mn1_101 Cu1_101 94.7(4) . . ?
C4_102 Mn1_101 Cu1_101 92.1(4) . . ?
O1_101 C1_101 Mn1_101 179(2) . . ?
O2_101 C2_101 Mn1_101 178(2) . . ?
O2_101 C2_101 Cu1_101 111.5(15) . . ?
Mn1_101 C2_101 Cu1_101 70.1(7) . . ?
C5_102 C1_102 C2_102 108.0 . . ?
C5_102 C1_102 Mn1_101 70.7(6) . . ?
C2_102 C1_102 Mn1_101 70.5(6) . . ?
C5_102 C1_102 H1_102 126.0 . . ?
C2_102 C1_102 H1_102 126.0 . . ?
Mn1_101 C1_102 H1_102 124.4 . . ?
C1_102 C2_102 C3_102 108.0 . . ?
C1_102 C2_102 Mn1_101 70.6(6) . . ?
C3_102 C2_102 Mn1_101 70.6(6) . . ?
C1_102 C2_102 H2_102 126.0 . . ?
C3_102 C2_102 H2_102 126.0 . . ?
Mn1_101 C2_102 H2_102 124.4 . . ?
C4_102 C3_102 C2_102 108.0 . . ?
C4_102 C3_102 Mn1_101 70.7(6) . . ?
C2_102 C3_102 Mn1_101 70.5(6) . . ?
C4_102 C3_102 H3_102 126.0 . . ?
C2_102 C3_102 H3_102 126.0 . . ?
Mn1_101 C3_102 H3_102 124.5 . . ?
C3_102 C4_102 C5_102 108.0 . . ?
C3_102 C4_102 Mn1_101 70.5(6) . . ?
C5_102 C4_102 Mn1_101 70.6(6) . . ?
C3_102 C4_102 H4_102 126.0 . . ?
C5_102 C4_102 H4_102 126.0 . . ?
Mn1_101 C4_102 H4_102 124.6 . . ?
C1_102 C5_102 C4_102 108.0 . . ?
C1_102 C5_102 Mn1_101 70.4(6) . . ?
C4_102 C5_102 Mn1_101 70.6(6) . . ?
C1_102 C5_102 H5_102 126.0 . . ?
C4_102 C5_102 H5_102 126.0 . . ?
Mn1_101 C5_102 H5_102 124.6 . . ?
C2_103 B1_103 Mn1_101 161.1(10) . . ?
C2_103 B1_103 Cu1_101 123.7(8) . . ?
Mn1_101 B1_103 Cu1_101 75.1(5) . . ?
C5_103 C2_103 C3_103 109.5 . . ?
C5_103 C2_103 C4_103 110.7 . . ?
C3_103 C2_103 C4_103 108.8 . . ?
C5_103 C2_103 B1_103 108.0 . . ?
C3_103 C2_103 B1_103 109.1 . . ?
C4_103 C2_103 B1_103 110.9 . . ?
C2_103 C3_103 H3A_103 109.5 . . ?
C2_103 C3_103 H3B_103 109.5 . . ?
H3A_103 C3_103 H3B_103 109.5 . . ?
C2_103 C3_103 H3C_103 109.5 . . ?
H3A_103 C3_103 H3C_103 109.5 . . ?
H3B_103 C3_103 H3C_103 109.5 . . ?
C2_103 C4_103 H4A_103 109.5 . . ?
C2_103 C4_103 H4B_103 109.5 . . ?
H4A_103 C4_103 H4B_103 109.5 . . ?
C2_103 C4_103 H4C_103 109.5 . . ?
H4A_103 C4_103 H4C_103 109.5 . . ?
H4B_103 C4_103 H4C_103 109.5 . . ?
C2_103 C5_103 H5A_103 109.5 . . ?
C2_103 C5_103 H5B_103 109.5 . . ?
H5A_103 C5_103 H5B_103 109.5 . . ?
C2_103 C5_103 H5C_103 109.5 . . ?
H5A_103 C5_103 H5C_103 109.5 . . ?
H5B_103 C5_103 H5C_103 109.5 . . ?
B1_7 Cu2_4 C4_4 162.21(15) . . ?
B1_7 Cu2_4 Mn3_4 47.35(11) . . ?
C4_4 Cu2_4 Mn3_4 115.67(9) . . ?
B1_7 Cu2_4 C5_4 80.30(14) . . ?
C4_4 Cu2_4 C5_4 88.51(12) . . ?
Mn3_4 Cu2_4 C5_4 43.36(9) . . ?
B1_7 Cu2_4 Mn2_4 154.59(11) . . ?
C4_4 Cu2_4 Mn2_4 43.20(10) . . ?
Mn3_4 Cu2_4 Mn2_4 155.13(3) . . ?
C5_4 Cu2_4 Mn2_4 114.03(9) . . ?
B1_7 Cu2_4 Cu1_1 115.95(11) . . ?
C4_4 Cu2_4 Cu1_1 73.88(9) . . ?
Mn3_4 Cu2_4 Cu1_1 143.35(2) . . ?
C5_4 Cu2_4 Cu1_1 162.13(9) . . ?
Mn2_4 Cu2_4 Cu1_1 54.28(2) . . ?
B1_7 Cu2_4 H2_4 115.7(15) . . ?
C4_4 Cu2_4 H2_4 80.8(15) . . ?
Mn3_4 Cu2_4 H2_4 162.7(15) . . ?
C5_4 Cu2_4 H2_4 149.0(15) . . ?
Mn2_4 Cu2_4 H2_4 42.1(15) . . ?
Cu1_1 Cu2_4 H2_4 32.2(15) . . ?
C4_4 Mn2_4 C3_4 88.27(17) . . ?
C4_4 Mn2_4 C3_5 150.4(2) . . ?
C3_4 Mn2_4 C3_5 118.1(2) . . ?
C4_4 Mn2_4 C2_5 111.4(2) . . ?
C3_4 Mn2_4 C2_5 154.22(19) . . ?
C3_5 Mn2_4 C2_5 39.47(9) . . ?
C4_4 Mn2_4 C4_5 138.8(2) . . ?
C3_4 Mn2_4 C4_5 88.32(19) . . ?
C3_5 Mn2_4 C4_5 39.37(10) . . ?
C2_5 Mn2_4 C4_5 65.92(12) . . ?
C4_4 Mn2_4 C1_5 86.92(17) . . ?
C3_4 Mn2_4 C1_5 131.4(2) . . ?
C3_5 Mn2_4 C1_5 65.82(11) . . ?
C2_5 Mn2_4 C1_5 39.16(8) . . ?
C4_5 Mn2_4 C1_5 65.51(11) . . ?
C4_4 Mn2_4 C5_5 100.66(19) . . ?
C3_4 Mn2_4 C5_5 95.35(19) . . ?
C3_5 Mn2_4 C5_5 65.71(12) . . ?
C2_5 Mn2_4 C5_5 65.57(10) . . ?
C4_5 Mn2_4 C5_5 39.01(9) . . ?
C1_5 Mn2_4 C5_5 38.88(8) . . ?
C4_4 Mn2_4 C3_105 94.6(2) . . ?
C3_4 Mn2_4 C3_105 111.8(3) . . ?
C4_4 Mn2_4 C2_105 124.9(3) . . ?
C3_4 Mn2_4 C2_105 87.8(2) . . ?
C3_105 Mn2_4 C2_105 38.50(12) . . ?
C4_4 Mn2_4 C4_105 98.7(2) . . ?
C3_4 Mn2_4 C4_105 149.4(2) . . ?
C3_105 Mn2_4 C4_105 38.30(11) . . ?
C2_105 Mn2_4 C4_105 63.76(14) . . ?
C4_4 Mn2_4 C1_105 157.9(2) . . ?
C3_4 Mn2_4 C1_105 101.9(2) . . ?
C3_105 Mn2_4 C1_105 63.50(14) . . ?
C2_105 Mn2_4 C1_105 37.73(11) . . ?
C4_105 Mn2_4 C1_105 62.82(13) . . ?
C4_4 Mn2_4 C5_105 132.1(3) . . ?
C3_4 Mn2_4 C5_105 138.5(3) . . ?
C3_105 Mn2_4 C5_105 63.29(13) . . ?
C2_105 Mn2_4 C5_105 62.93(13) . . ?
C4_105 Mn2_4 C5_105 37.45(10) . . ?
C1_105 Mn2_4 C5_105 37.14(10) . . ?
C4_4 Mn2_4 H2_4 100.8(15) . . ?
C3_4 Mn2_4 H2_4 104.0(15) . . ?
C3_5 Mn2_4 H2_4 86.5(15) . . ?
C2_5 Mn2_4 H2_4 89.0(15) . . ?
C4_5 Mn2_4 H2_4 119.8(15) . . ?
C1_5 Mn2_4 H2_4 124.4(15) . . ?
C5_5 Mn2_4 H2_4 151.4(15) . . ?
C3_105 Mn2_4 H2_4 141.4(15) . . ?
C2_105 Mn2_4 H2_4 133.3(15) . . ?
C4_105 Mn2_4 H2_4 103.9(15) . . ?
C1_105 Mn2_4 H2_4 95.7(15) . . ?
C5_105 Mn2_4 H2_4 80.4(15) . . ?
C6_4 Mn3_4 C5_4 89.71(18) . . ?
C6_4 Mn3_4 B1_7 78.50(18) . . ?
C5_4 Mn3_4 B1_7 107.49(17) . . ?
C6_4 Mn3_4 C1_6 91.09(17) . . ?
C5_4 Mn3_4 C1_6 146.59(16) . . ?
B1_7 Mn3_4 C1_6 105.39(16) . . ?
C6_4 Mn3_4 C5_6 122.65(16) . . ?
C5_4 Mn3_4 C5_6 146.43(16) . . ?
B1_7 Mn3_4 C5_6 89.21(15) . . ?
C1_6 Mn3_4 C5_6 38.77(15) . . ?
C6_4 Mn3_4 C2_6 94.21(17) . . ?
C5_4 Mn3_4 C2_6 107.82(17) . . ?
B1_7 Mn3_4 C2_6 143.86(17) . . ?
C1_6 Mn3_4 C2_6 38.82(15) . . ?
C5_6 Mn3_4 C2_6 64.86(15) . . ?
C6_4 Mn3_4 C4_6 155.56(16) . . ?
C5_4 Mn3_4 C4_6 107.57(15) . . ?
B1_7 Mn3_4 C4_6 111.11(15) . . ?
C1_6 Mn3_4 C4_6 64.92(14) . . ?
C5_6 Mn3_4 C4_6 38.93(14) . . ?
C2_6 Mn3_4 C4_6 64.49(15) . . ?
C6_4 Mn3_4 C3_6 128.23(17) . . ?
C5_4 Mn3_4 C3_6 89.41(16) . . ?
B1_7 Mn3_4 C3_6 149.29(16) . . ?
C1_6 Mn3_4 C3_6 64.34(15) . . ?
C5_6 Mn3_4 C3_6 64.44(14) . . ?
C2_6 Mn3_4 C3_6 38.10(15) . . ?
C4_6 Mn3_4 C3_6 38.25(14) . . ?
C6_4 Mn3_4 Cu2_4 117.77(14) . . ?
C5_4 Mn3_4 Cu2_4 68.52(12) . . ?
B1_7 Mn3_4 Cu2_4 56.91(12) . . ?
C1_6 Mn3_4 Cu2_4 137.85(11) . . ?
C5_6 Mn3_4 Cu2_4 99.55(10) . . ?
C2_6 Mn3_4 Cu2_4 147.36(11) . . ?
C4_6 Mn3_4 Cu2_4 85.23(10) . . ?
C3_6 Mn3_4 Cu2_4 109.79(11) . . ?
O3_4 C3_4 Mn2_4 170.9(3) . . ?
O3_4 C3_4 Cu1_1 112.6(3) . . ?
Mn2_4 C3_4 Cu1_1 76.36(14) . . ?
O3_4 C3_4 Cu1_101 120.4(3) . . ?
Mn2_4 C3_4 Cu1_101 68.46(14) . . ?
O4_4 C4_4 Mn2_4 173.8(3) . . ?
O4_4 C4_4 Cu2_4 113.7(3) . . ?
Mn2_4 C4_4 Cu2_4 72.36(12) . . ?
O5_4 C5_4 Mn3_4 175.4(4) . . ?
O5_4 C5_4 Cu2_4 116.5(3) . . ?
Mn3_4 C5_4 Cu2_4 68.12(12) . . ?
O6_4 C6_4 Mn3_4 178.3(4) . . ?
C2_5 C1_5 C5_5 108.0 . . ?
C2_5 C1_5 Mn2_4 69.5(2) . . ?
C5_5 C1_5 Mn2_4 70.8(2) . . ?
C2_5 C1_5 H1_5 126.0 . . ?
C5_5 C1_5 H1_5 126.0 . . ?
Mn2_4 C1_5 H1_5 125.3 . . ?
C1_5 C2_5 C3_5 108.0 . . ?
C1_5 C2_5 Mn2_4 71.31(19) . . ?
C3_5 C2_5 Mn2_4 69.9(2) . . ?
C1_5 C2_5 H2_5 126.0 . . ?
C3_5 C2_5 H2_5 126.0 . . ?
Mn2_4 C2_5 H2_5 124.4 . . ?
C4_5 C3_5 C2_5 108.0 . . ?
C4_5 C3_5 Mn2_4 71.0(2) . . ?
C2_5 C3_5 Mn2_4 70.6(2) . . ?
C4_5 C3_5 H3_5 126.0 . . ?
C2_5 C3_5 H3_5 126.0 . . ?
Mn2_4 C3_5 H3_5 124.0 . . ?
C3_5 C4_5 C5_5 108.0 . . ?
C3_5 C4_5 Mn2_4 69.6(2) . . ?
C5_5 C4_5 Mn2_4 71.24(19) . . ?
C3_5 C4_5 H4_5 126.0 . . ?
C5_5 C4_5 H4_5 126.0 . . ?
Mn2_4 C4_5 H4_5 124.7 . . ?
C1_5 C5_5 C4_5 108.0 . . ?
C1_5 C5_5 Mn2_4 70.3(2) . . ?
C4_5 C5_5 Mn2_4 69.8(2) . . ?
C1_5 C5_5 H5_5 126.0 . . ?
C4_5 C5_5 H5_5 126.0 . . ?
Mn2_4 C5_5 H5_5 125.5 . . ?
C5_105 C1_105 C2_105 108.0 . . ?
C5_105 C1_105 Mn2_4 71.9(3) . . ?
C2_105 C1_105 Mn2_4 68.9(3) . . ?
C5_105 C1_105 H1_105 126.0 . . ?
C2_105 C1_105 H1_105 126.0 . . ?
Mn2_4 C1_105 H1_105 124.8 . . ?
C3_105 C2_105 C1_105 108.0 . . ?
C3_105 C2_105 Mn2_4 69.8(3) . . ?
C1_105 C2_105 Mn2_4 73.4(3) . . ?
C3_105 C2_105 H2_105 126.0 . . ?
C1_105 C2_105 H2_105 126.0 . . ?
Mn2_4 C2_105 H2_105 122.5 . . ?
C2_105 C3_105 C4_105 108.0 . . ?
C2_105 C3_105 Mn2_4 71.7(3) . . ?
C4_105 C3_105 Mn2_4 72.5(3) . . ?
C2_105 C3_105 H3_105 126.0 . . ?
C4_105 C3_105 H3_105 126.0 . . ?
Mn2_4 C3_105 H3_105 121.5 . . ?
C5_105 C4_105 C3_105 108.0 . . ?
C5_105 C4_105 Mn2_4 73.2(3) . . ?
C3_105 C4_105 Mn2_4 69.2(3) . . ?
C5_105 C4_105 H4_105 126.0 . . ?
C3_105 C4_105 H4_105 126.0 . . ?
Mn2_4 C4_105 H4_105 123.3 . . ?
C1_105 C5_105 C4_105 108.0 . . ?
C1_105 C5_105 Mn2_4 71.0(3) . . ?
C4_105 C5_105 Mn2_4 69.4(3) . . ?
C1_105 C5_105 H5_105 126.0 . . ?
C4_105 C5_105 H5_105 126.0 . . ?
Mn2_4 C5_105 H5_105 125.3 . . ?
C5_6 C1_6 C2_6 108.1(3) . . ?
C5_6 C1_6 Mn3_4 71.0(2) . . ?
C2_6 C1_6 Mn3_4 71.0(2) . . ?
C5_6 C1_6 H1_6 126.0 . . ?
C2_6 C1_6 H1_6 126.0 . . ?
Mn3_4 C1_6 H1_6 123.7 . . ?
C3_6 C2_6 C1_6 108.1(3) . . ?
C3_6 C2_6 Mn3_4 72.0(2) . . ?
C1_6 C2_6 Mn3_4 70.1(2) . . ?
C3_6 C2_6 H2_6 125.9 . . ?
C1_6 C2_6 H2_6 125.9 . . ?
Mn3_4 C2_6 H2_6 123.6 . . ?
C2_6 C3_6 C4_6 108.6(3) . . ?
C2_6 C3_6 Mn3_4 69.9(2) . . ?
C4_6 C3_6 Mn3_4 70.5(2) . . ?
C2_6 C3_6 H3_6 125.7 . . ?
C4_6 C3_6 H3_6 125.7 . . ?
Mn3_4 C3_6 H3_6 125.5 . . ?
C3_6 C4_6 C5_6 107.4(3) . . ?
C3_6 C4_6 Mn3_4 71.2(2) . . ?
C5_6 C4_6 Mn3_4 69.81(19) . . ?
C3_6 C4_6 H4_6 126.3 . . ?
C5_6 C4_6 H4_6 126.3 . . ?
Mn3_4 C4_6 H4_6 124.3 . . ?
C1_6 C5_6 C4_6 107.8(3) . . ?
C1_6 C5_6 Mn3_4 70.3(2) . . ?
C4_6 C5_6 Mn3_4 71.26(19) . . ?
C1_6 C5_6 H5_6 126.1 . . ?
C4_6 C5_6 H5_6 126.1 . . ?
Mn3_4 C5_6 H5_6 124.0 . . ?
C2_7 B1_7 Mn3_4 160.5(3) . . ?
C2_7 B1_7 Cu2_4 123.8(3) . . ?
Mn3_4 B1_7 Cu2_4 75.74(14) . . ?
C5_7 C2_7 C3_7 109.7(4) . . ?
C5_7 C2_7 C4_7 110.0(4) . . ?
C3_7 C2_7 C4_7 108.7(3) . . ?
C5_7 C2_7 B1_7 107.9(3) . . ?
C3_7 C2_7 B1_7 109.7(3) . . ?
C4_7 C2_7 B1_7 110.9(3) . . ?
C2_7 C3_7 H3A_7 109.5 . . ?
C2_7 C3_7 H3B_7 109.5 . . ?
H3A_7 C3_7 H3B_7 109.5 . . ?
C2_7 C3_7 H3C_7 109.5 . . ?
H3A_7 C3_7 H3C_7 109.5 . . ?
H3B_7 C3_7 H3C_7 109.5 . . ?
C2_7 C4_7 H4A_7 109.5 . . ?
C2_7 C4_7 H4B_7 109.5 . . ?
H4A_7 C4_7 H4B_7 109.5 . . ?
C2_7 C4_7 H4C_7 109.5 . . ?
H4A_7 C4_7 H4C_7 109.5 . . ?
H4B_7 C4_7 H4C_7 109.5 . . ?
C2_7 C5_7 H5A_7 109.5 . . ?
C2_7 C5_7 H5B_7 109.5 . . ?
H5A_7 C5_7 H5B_7 109.5 . . ?
C2_7 C5_7 H5C_7 109.5 . . ?
H5A_7 C5_7 H5C_7 109.5 . . ?
H5B_7 C5_7 H5C_7 109.5 . . ?
C1_9 B1 C1_10 114.3(2) . . ?
C1_9 B1 C1_8 104.5(2) . . ?
C1_10 B1 C1_8 111.6(2) . . ?
C1_9 B1 C1_11 112.8(2) . . ?
C1_10 B1 C1_11 100.4(2) . . ?
C1_8 B1 C1_11 113.6(2) . . ?
C2_8 C1_8 C6_8 116.8(3) . . ?
C2_8 C1_8 B1 122.7(3) . . ?
C6_8 C1_8 B1 120.1(3) . . ?
C3_8 C2_8 C1_8 120.9(3) . . ?
C3_8 C2_8 H2_8 119.5 . . ?
C1_8 C2_8 H2_8 119.5 . . ?
C4_8 C3_8 C2_8 122.5(3) . . ?
C4_8 C3_8 Cl7_8 118.3(2) . . ?
C2_8 C3_8 Cl7_8 119.2(2) . . ?
C3_8 C4_8 C5_8 116.7(3) . . ?
C3_8 C4_8 H4_8 121.7 . . ?
C5_8 C4_8 H4_8 121.7 . . ?
C4_8 C5_8 C6_8 122.4(3) . . ?
C4_8 C5_8 Cl8_8 118.9(2) . . ?
C6_8 C5_8 Cl8_8 118.7(2) . . ?
C5_8 C6_8 C1_8 120.7(3) . . ?
C5_8 C6_8 H6_8 119.7 . . ?
C1_8 C6_8 H6_8 119.7 . . ?
C6_9 C1_9 C2_9 116.6(3) . . ?
C6_9 C1_9 B1 122.0(3) . . ?
C2_9 C1_9 B1 121.0(3) . . ?
C3_9 C2_9 C1_9 120.9(3) . . ?
C3_9 C2_9 H2_9 119.5 . . ?
C1_9 C2_9 H2_9 119.5 . . ?
C4_9 C3_9 C2_9 122.1(3) . . ?
C4_9 C3_9 Cl7_9 117.8(2) . . ?
C2_9 C3_9 Cl7_9 120.1(2) . . ?
C5_9 C4_9 C3_9 117.0(3) . . ?
C5_9 C4_9 H4_9 121.5 . . ?
C3_9 C4_9 H4_9 121.5 . . ?
C4_9 C5_9 C6_9 122.4(3) . . ?
C4_9 C5_9 Cl8_9 117.4(2) . . ?
C6_9 C5_9 Cl8_9 120.2(2) . . ?
C5_9 C6_9 C1_9 121.1(3) . . ?
C5_9 C6_9 H6_9 119.5 . . ?
C1_9 C6_9 H6_9 119.5 . . ?
C6_10 C1_10 C2_10 116.5(3) . . ?
C6_10 C1_10 B1 120.2(3) . . ?
C2_10 C1_10 B1 122.5(2) . . ?
C3_10 C2_10 C1_10 120.6(3) . . ?
C3_10 C2_10 H2_10 119.7 . . ?
C1_10 C2_10 H2_10 119.7 . . ?
C4_10 C3_10 C2_10 122.9(3) . . ?
C4_10 C3_10 Cl7_10 118.2(2) . . ?
C2_10 C3_10 Cl7_10 118.9(2) . . ?
C3_10 C4_10 C5_10 116.2(3) . . ?
C3_10 C4_10 H4_10 121.9 . . ?
C5_10 C4_10 H4_10 121.9 . . ?
C6_10 C5_10 C4_10 122.5(3) . . ?
C6_10 C5_10 Cl8_10 119.4(2) . . ?
C4_10 C5_10 Cl8_10 118.1(2) . . ?
C5_10 C6_10 C1_10 121.2(3) . . ?
C5_10 C6_10 H6_10 119.4 . . ?
C1_10 C6_10 H6_10 119.4 . . ?
C6_11 C1_11 C2_11 116.6(3) . . ?
C6_11 C1_11 B1 121.6(3) . . ?
C2_11 C1_11 B1 120.5(3) . . ?
C3_11 C2_11 C1_11 120.7(3) . . ?
C3_11 C2_11 H2_11 119.6 . . ?
C1_11 C2_11 H2_11 119.6 . . ?
C4_11 C3_11 C2_11 122.7(3) . . ?
C4_11 C3_11 Cl7_11 117.1(2) . . ?
C2_11 C3_11 Cl7_11 120.2(2) . . ?
C3_11 C4_11 C5_11 116.4(3) . . ?
C3_11 C4_11 H4_11 121.8 . . ?
C5_11 C4_11 H4_11 121.8 . . ?
C6_11 C5_11 C4_11 122.7(3) . . ?
C6_11 C5_11 Cl8_11 119.5(3) . . ?
C4_11 C5_11 Cl8_11 117.8(2) . . ?
C5_11 C6_11 C1_11 121.0(3) . . ?
C5_11 C6_11 H6_11 119.5 . . ?
C1_11 C6_11 H6_11 119.5 . . ?
C6_12 C1_12 C2_12 120.0 . . ?
C6_12 C1_12 C7_12 120.0 . . ?
C2_12 C1_12 C7_12 120.0 . . ?
C1_12 C2_12 C3_12 120.0 . . ?
C1_12 C2_12 H2_12 120.0 . . ?
C3_12 C2_12 H2_12 120.0 . . ?
C4_12 C3_12 C2_12 120.0 . . ?
C4_12 C3_12 H3_12 120.0 . . ?
C2_12 C3_12 H3_12 120.0 . . ?
C5_12 C4_12 C3_12 120.0 . . ?
C5_12 C4_12 H4_12 120.0 . . ?
C3_12 C4_12 H4_12 120.0 . . ?
C4_12 C5_12 C6_12 120.0 . . ?
C4_12 C5_12 H5_12 120.0 . . ?
C6_12 C5_12 H5_12 120.0 . . ?
C1_12 C6_12 C5_12 120.0 . . ?
C1_12 C6_12 H6_12 120.0 . . ?
C5_12 C6_12 H6_12 120.0 . . ?
C1_12 C7_12 H7A_12 109.5 . . ?
C1_12 C7_12 H7B_12 109.5 . . ?
H7A_12 C7_12 H7B_12 109.5 . . ?
C1_12 C7_12 H7C_12 109.5 . . ?
H7A_12 C7_12 H7C_12 109.5 . . ?
H7B_12 C7_12 H7C_12 109.5 . . ?
C2_13 C1_13 C6_13 120.0 . . ?
C2_13 C1_13 C7_13 120.0 . . ?
C6_13 C1_13 C7_13 120.0 . . ?
C1_13 C2_13 C3_13 120.0 . . ?
C1_13 C2_13 H2_13 120.0 . . ?
C3_13 C2_13 H2_13 120.0 . . ?
C4_13 C3_13 C2_13 120.0 . . ?
C4_13 C3_13 H3_13 120.0 . . ?
C2_13 C3_13 H3_13 120.0 . . ?
C5_13 C4_13 C3_13 120.0 . . ?
C5_13 C4_13 H4_13 120.0 . . ?
C3_13 C4_13 H4_13 120.0 . . ?
C4_13 C5_13 C6_13 120.0 . . ?
C4_13 C5_13 H5_13 120.0 . . ?
C6_13 C5_13 H5_13 120.0 . . ?
C1_13 C6_13 C5_13 120.0 . . ?
C1_13 C6_13 H6_13 120.0 . . ?
C5_13 C6_13 H6_13 120.0 . . ?
C1_13 C7_13 H7A_13 109.5 . . ?
C1_13 C7_13 H7B_13 109.5 . . ?
H7A_13 C7_13 H7B_13 109.5 . . ?
C1_13 C7_13 H7C_13 109.5 . . ?
H7A_13 C7_13 H7C_13 109.5 . . ?
H7B_13 C7_13 H7C_13 109.5 . . ?
C2_14 C1_14 C6_14 120.0 . . ?
C2_14 C1_14 C7_14 120.0 . . ?
C6_14 C1_14 C7_14 120.0 . . ?
C3_14 C2_14 C1_14 120.0 . . ?
C3_14 C2_14 H2_14 120.0 . . ?
C1_14 C2_14 H2_14 120.0 . . ?
C2_14 C3_14 C4_14 120.0 . . ?
C2_14 C3_14 H3_14 120.0 . . ?
C4_14 C3_14 H3_14 120.0 . . ?
C3_14 C4_14 C5_14 120.0 . . ?
C3_14 C4_14 H4_14 120.0 . . ?
C5_14 C4_14 H4_14 120.0 . . ?
C6_14 C5_14 C4_14 120.0 . . ?
C6_14 C5_14 H5_14 120.0 . . ?
C4_14 C5_14 H5_14 120.0 . . ?
C5_14 C6_14 C1_14 120.0 . . ?
C5_14 C6_14 H6_14 120.0 . . ?
C1_14 C6_14 H6_14 120.0 . . ?
C1_14 C7_14 H7A_14 109.5 . . ?
C1_14 C7_14 H7B_14 109.5 . . ?
H7A_14 C7_14 H7B_14 109.5 . . ?
C1_14 C7_14 H7C_14 109.5 . . ?
H7A_14 C7_14 H7C_14 109.5 . . ?
H7B_14 C7_14 H7C_14 109.5 . . ?

_refine_diff_density_max         1.775
_refine_diff_density_min         -1.062
_refine_diff_density_rms         0.113

_shelxl_version_number           2014/6


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_12
_database_code_depnum_ccdc_archive 'CCDC 1033294'
_audit_update_record             
;
2014-11-07 deposited with the CCDC.
2015-03-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C32 H12 B F24, C36 H30 Au P2, C7 H8'

_chemical_formula_sum            'C75 H50 Au B F24 P2'
_chemical_formula_weight         1676.86

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 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
Au Au -2.0133 8.8022 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.380(3)
_cell_length_b                   15.772(5)
_cell_length_c                   18.327(4)
_cell_angle_alpha                83.065(19)
_cell_angle_beta                 74.699(13)
_cell_angle_gamma                81.63(2)
_cell_volume                     3402.2(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6991
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      25.67

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_F_000             1660
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    2.319
_shelx_estimated_absorpt_T_min   0.563
_shelx_estimated_absorpt_T_max   0.836
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5322
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'Sadabs 2008/1 (Bruker 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            27388
_diffrn_reflns_av_unetI/netI     0.0692
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.310
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             13833
_reflns_number_gt                11283
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 ver. 2010.3 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. 7.68A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. 7.68A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2012)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_refine_special_details          
;
Some free-rotating CF3-groups were refined as disordered. The atomic 
displacement parameters in this groups were restricted with SIMU and DELU 
restraints. The Uii displacement parameters of some F-atoms (see Shelx-file 
included in CIF) were restrained with ISOR keyword to approximate isotropic 
behavior. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0505P)²+4.9017P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   iterative
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13833
_refine_ls_number_parameters     1037
_refine_ls_number_restraints     144
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0468
_refine_ls_wR_factor_ref         0.1105
_refine_ls_wR_factor_gt          0.1030
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.12830(2) 0.18438(2) 0.21851(2) 0.02309(7) Uani 1 1 d . . . . .
B1 B 0.3604(4) 0.7171(3) 0.3215(3) 0.0179(11) Uani 1 1 d . . . . .
P1 P 0.06856(11) 0.12821(9) 0.12729(7) 0.0251(3) Uani 1 1 d . . . . .
P2 P 0.20626(10) 0.23147(8) 0.30511(7) 0.0196(3) Uani 1 1 d . . . . .
C1_1 C 0.0956(4) 0.0121(3) 0.1335(3) 0.0286(11) Uani 1 1 d . . . . .
C2_1 C 0.0324(5) -0.0342(4) 0.1951(3) 0.0337(13) Uani 1 1 d . . . . .
H2_1 H -0.0217 -0.0046 0.2336 0.040 Uiso 1 1 calc R U . . .
C3_1 C 0.0476(5) -0.1230(4) 0.2009(4) 0.0392(14) Uani 1 1 d . . . . .
H3_1 H 0.0041 -0.1544 0.2432 0.047 Uiso 1 1 calc R U . . .
C4_1 C 0.1262(5) -0.1660(4) 0.1450(3) 0.0403(14) Uani 1 1 d . . . . .
H4_1 H 0.1354 -0.2271 0.1484 0.048 Uiso 1 1 calc R U . . .
C5_1 C 0.1913(5) -0.1207(4) 0.0843(4) 0.0419(15) Uani 1 1 d . . . . .
H5_1 H 0.2468 -0.1506 0.0468 0.050 Uiso 1 1 calc R U . . .
C6_1 C 0.1759(5) -0.0322(4) 0.0778(3) 0.0359(13) Uani 1 1 d . . . . .
H6_1 H 0.2200 -0.0011 0.0354 0.043 Uiso 1 1 calc R U . . .
C1_2 C -0.0799(4) 0.1478(3) 0.1355(3) 0.0281(11) Uani 1 1 d . . . . .
C2_2 C -0.1338(4) 0.0936(4) 0.1049(3) 0.0334(13) Uani 1 1 d . . . . .
H2_2 H -0.0902 0.0486 0.0761 0.040 Uiso 1 1 calc R U . . .
C3_2 C -0.2493(5) 0.1054(4) 0.1162(3) 0.0369(13) Uani 1 1 d . . . . .
H3_2 H -0.2850 0.0690 0.0946 0.044 Uiso 1 1 calc R U . . .
C4_2 C -0.3131(5) 0.1697(4) 0.1588(4) 0.0402(14) Uani 1 1 d . . . . .
H4_2 H -0.3928 0.1768 0.1672 0.048 Uiso 1 1 calc R U . . .
C5_2 C -0.2622(5) 0.2237(4) 0.1892(4) 0.0406(14) Uani 1 1 d . . . . .
H5_2 H -0.3066 0.2686 0.2177 0.049 Uiso 1 1 calc R U . . .
C6_2 C -0.1459(4) 0.2125(4) 0.1782(3) 0.0308(12) Uani 1 1 d . . . . .
H6_2 H -0.1111 0.2494 0.1999 0.037 Uiso 1 1 calc R U . . .
C1_3 C 0.1441(4) 0.1636(3) 0.0321(3) 0.0277(11) Uani 1 1 d . . . . .
C2_3 C 0.0982(5) 0.1674(4) -0.0297(3) 0.0357(13) Uani 1 1 d . . . . .
H2_3 H 0.0230 0.1553 -0.0227 0.043 Uiso 1 1 calc R U . . .
C3_3 C 0.1632(5) 0.1892(4) -0.1018(3) 0.0419(15) Uani 1 1 d . . . . .
H3_3 H 0.1315 0.1933 -0.1442 0.050 Uiso 1 1 calc R U . . .
C4_3 C 0.2739(6) 0.2051(4) -0.1129(3) 0.0465(16) Uani 1 1 d . . . . .
H4_3 H 0.3179 0.2192 -0.1627 0.056 Uiso 1 1 calc R U . . .
C5_3 C 0.3201(5) 0.2003(4) -0.0510(3) 0.0405(14) Uani 1 1 d . . . . .
H5_3 H 0.3958 0.2113 -0.0583 0.049 Uiso 1 1 calc R U . . .
C6_3 C 0.2558(5) 0.1795(4) 0.0209(3) 0.0358(13) Uani 1 1 d . . . . .
H6_3 H 0.2875 0.1760 0.0632 0.043 Uiso 1 1 calc R U . . .
C1_4 C 0.2905(4) 0.1454(3) 0.3470(3) 0.0209(10) Uani 1 1 d . . . . .
C2_4 C 0.2607(4) 0.0628(3) 0.3573(3) 0.0243(11) Uani 1 1 d . . . . .
H2_4 H 0.1991 0.0512 0.3397 0.029 Uiso 1 1 calc R U . . .
C3_4 C 0.3200(4) -0.0031(3) 0.3929(3) 0.0277(11) Uani 1 1 d . . . . .
H3_4 H 0.2988 -0.0596 0.4002 0.033 Uiso 1 1 calc R U . . .
C4_4 C 0.4100(4) 0.0134(4) 0.4177(3) 0.0310(12) Uani 1 1 d . . . . .
H4_4 H 0.4500 -0.0317 0.4428 0.037 Uiso 1 1 calc R U . . .
C5_4 C 0.4423(5) 0.0947(4) 0.4063(3) 0.0371(13) Uani 1 1 d . . . . .
H5_4 H 0.5057 0.1052 0.4225 0.045 Uiso 1 1 calc R U . . .
C6_4 C 0.3829(4) 0.1615(3) 0.3714(3) 0.0275(11) Uani 1 1 d . . . . .
H6_4 H 0.4048 0.2178 0.3641 0.033 Uiso 1 1 calc R U . . .
C1_5 C 0.3037(4) 0.3094(3) 0.2582(3) 0.0198(10) Uani 1 1 d . . . . .
C2_5 C 0.3898(4) 0.2839(3) 0.1966(3) 0.0292(12) Uani 1 1 d . . . . .
H2_5 H 0.3953 0.2286 0.1795 0.035 Uiso 1 1 calc R U . . .
C3_5 C 0.4677(5) 0.3398(4) 0.1603(3) 0.0351(13) Uani 1 1 d . . . . .
H3_5 H 0.5270 0.3225 0.1183 0.042 Uiso 1 1 calc R U . . .
C4_5 C 0.4600(4) 0.4200(3) 0.1846(3) 0.0291(12) Uani 1 1 d . . . . .
H4_5 H 0.5142 0.4577 0.1596 0.035 Uiso 1 1 calc R U . . .
C5_5 C 0.3738(4) 0.4456(3) 0.2450(3) 0.0268(11) Uani 1 1 d . . . . .
H5_5 H 0.3680 0.5013 0.2615 0.032 Uiso 1 1 calc R U . . .
C6_5 C 0.2950(4) 0.3900(3) 0.2820(3) 0.0206(10) Uani 1 1 d . . . . .
H6_5 H 0.2353 0.4078 0.3237 0.025 Uiso 1 1 calc R U . . .
C1_6 C 0.1069(4) 0.2856(3) 0.3819(3) 0.0226(10) Uani 1 1 d . . . . .
C2_6 C 0.1267(4) 0.2797(3) 0.4540(3) 0.0239(11) Uani 1 1 d . . . . .
H2_6 H 0.1887 0.2421 0.4651 0.029 Uiso 1 1 calc R U . . .
C3_6 C 0.0559(4) 0.3288(4) 0.5092(3) 0.0322(12) Uani 1 1 d . . . . .
H3_6 H 0.0694 0.3253 0.5582 0.039 Uiso 1 1 calc R U . . .
C4_6 C -0.0345(4) 0.3829(4) 0.4929(3) 0.0344(13) Uani 1 1 d . . . . .
H4_6 H -0.0818 0.4177 0.5305 0.041 Uiso 1 1 calc R U . . .
C5_6 C -0.0568(4) 0.3870(4) 0.4226(3) 0.0361(14) Uani 1 1 d . . . . .
H5_6 H -0.1207 0.4230 0.4124 0.043 Uiso 1 1 calc R U . . .
C6_6 C 0.0142(4) 0.3386(3) 0.3670(3) 0.0285(12) Uani 1 1 d . . . . .
H6_6 H -0.0007 0.3416 0.3184 0.034 Uiso 1 1 calc R U . . .
C1_7 C 0.4418(4) 0.7929(3) 0.2862(3) 0.0205(10) Uani 1 1 d . . . . .
C2_7 C 0.5312(4) 0.8026(3) 0.3171(3) 0.0207(10) Uani 1 1 d . . . . .
H2_7 H 0.5506 0.7602 0.3544 0.025 Uiso 1 1 calc R U . . .
C3_7 C 0.5921(4) 0.8730(3) 0.2941(3) 0.0249(11) Uani 1 1 d . . . . .
C4_7 C 0.5666(4) 0.9362(3) 0.2400(3) 0.0267(11) Uani 1 1 d . . . . .
H4_7 H 0.6084 0.9840 0.2246 0.032 Uiso 1 1 calc R U . . .
C5_7 C 0.4777(4) 0.9278(3) 0.2084(3) 0.0253(11) Uani 1 1 d . . . . .
C6_7 C 0.4168(4) 0.8576(3) 0.2321(3) 0.0213(10) Uani 1 1 d . . . . .
H6_7 H 0.3559 0.8537 0.2107 0.026 Uiso 1 1 calc R U . . .
C7_7 C 0.6893(4) 0.8779(4) 0.3279(3) 0.0328(13) Uani 1 1 d . . . . .
C8_7 C 0.4463(5) 0.9938(4) 0.1508(3) 0.0343(13) Uani 1 1 d . . . . .
F9_7 F 0.7748(3) 0.8188(3) 0.3033(2) 0.0688(13) Uani 1 1 d . . . . .
F10_7 F 0.6635(3) 0.8649(3) 0.4019(2) 0.0682(13) Uani 1 1 d . . . . .
F11_7 F 0.7308(4) 0.9518(3) 0.3099(3) 0.0876(17) Uani 1 1 d . . . . .
F12_7 F 0.4519(4) 0.9617(3) 0.0857(2) 0.0825(15) Uani 1 1 d . . . . .
F13_7 F 0.5020(5) 1.0580(3) 0.1358(4) 0.129(3) Uani 1 1 d . . . . .
F14_7 F 0.3379(3) 1.0266(3) 0.1701(2) 0.0673(12) Uani 1 1 d . . . . .
C1_8 C 0.3033(4) 0.6867(3) 0.2590(3) 0.0206(10) Uani 1 1 d . . . . .
C2_8 C 0.3630(4) 0.6785(3) 0.1833(3) 0.0222(10) Uani 1 1 d . . . . .
H2_8 H 0.4346 0.6991 0.1656 0.027 Uiso 1 1 calc R U . . .
C3_8 C 0.3211(4) 0.6416(3) 0.1335(3) 0.0245(11) Uani 1 1 d . . . . .
C4_8 C 0.2167(4) 0.6116(3) 0.1553(3) 0.0256(11) Uani 1 1 d . . . . .
H4_8 H 0.1888 0.5855 0.1210 0.031 Uiso 1 1 calc R U . . .
C5_8 C 0.1545(4) 0.6212(3) 0.2292(3) 0.0223(10) Uani 1 1 d . . . . .
C6_8 C 0.1968(4) 0.6570(3) 0.2799(3) 0.0216(10) Uani 1 1 d . . . . .
H6_8 H 0.1522 0.6616 0.3304 0.026 Uiso 1 1 calc R U . . .
C7_8 C 0.3907(4) 0.6365(4) 0.0526(3) 0.0289(12) Uani 1 1 d . . . . .
C8_8 C 0.0372(4) 0.5953(4) 0.2540(3) 0.0306(12) Uani 1 1 d . . . . .
F9_8 F 0.4821(12) 0.5786(7) 0.0471(8) 0.065(4) Uani 0.5 1 d . U P A 1
F10_8 F 0.4329(9) 0.7093(7) 0.0230(6) 0.046(3) Uani 0.5 1 d . U P A 1
F11_8 F 0.3330(9) 0.6244(8) 0.0056(6) 0.060(3) Uani 0.5 1 d . U P A 1
F15_8 F 0.3848(12) 0.7108(10) 0.0141(8) 0.093(5) Uani 0.5 1 d . U P A 2
F16_8 F 0.3611(10) 0.5822(7) 0.0161(7) 0.057(3) Uani 0.5 1 d . U P A 2
F17_8 F 0.4967(11) 0.6136(9) 0.0476(8) 0.066(4) Uani 0.5 1 d . U P A 2
F12_8 F -0.0036(6) 0.5862(7) 0.1941(5) 0.054(2) Uani 0.5 1 d . U P B 1
F13_8 F -0.0364(8) 0.6586(7) 0.2873(5) 0.046(3) Uani 0.5 1 d . U P B 1
F14_8 F 0.0299(9) 0.5297(7) 0.3019(7) 0.070(3) Uani 0.5 1 d . U P B 1
F18_8 F 0.0083(8) 0.5673(7) 0.3287(5) 0.054(3) Uani 0.5 1 d . U P B 2
F19_8 F 0.0226(6) 0.5297(6) 0.2221(5) 0.052(2) Uani 0.5 1 d . U P B 2
F20_8 F -0.0387(9) 0.6586(8) 0.2474(7) 0.072(4) Uani 0.5 1 d . U P B 2
C1_9 C 0.2661(4) 0.7601(3) 0.3920(3) 0.0186(10) Uani 1 1 d . . . . .
C2_9 C 0.1678(4) 0.8109(3) 0.3814(3) 0.0194(10) Uani 1 1 d . . . . .
H2_9 H 0.1525 0.8162 0.3328 0.023 Uiso 1 1 calc R U . . .
C3_9 C 0.0921(4) 0.8538(3) 0.4393(3) 0.0226(10) Uani 1 1 d . . . . .
C4_9 C 0.1131(4) 0.8501(3) 0.5101(3) 0.0257(11) Uani 1 1 d . . . . .
H4_9 H 0.0617 0.8795 0.5499 0.031 Uiso 1 1 calc R U . . .
C5_9 C 0.2119(4) 0.8018(3) 0.5214(3) 0.0239(11) Uani 1 1 d . . . . .
C6_9 C 0.2858(4) 0.7576(3) 0.4639(3) 0.0225(10) Uani 1 1 d . . . . .
H6_9 H 0.3518 0.7246 0.4737 0.027 Uiso 1 1 calc R U . . .
C7_9 C -0.0107(4) 0.9064(3) 0.4232(3) 0.0268(11) Uani 1 1 d . . . . .
C8_9 C 0.2383(5) 0.8003(4) 0.5966(3) 0.0343(13) Uani 1 1 d . . . . .
F9_9 F -0.0668(2) 0.8631(2) 0.38973(19) 0.0378(8) Uani 1 1 d . . . . .
F10_9 F 0.0141(2) 0.97760(19) 0.37637(17) 0.0326(7) Uani 1 1 d . . . . .
F11_9 F -0.0847(2) 0.9340(2) 0.48589(18) 0.0387(8) Uani 1 1 d . . . . .
F12_9 F 0.3443(7) 0.7601(6) 0.5996(4) 0.053(2) Uani 0.5 1 d . U P C 1
F13_9 F 0.1673(10) 0.7727(10) 0.6533(5) 0.086(3) Uani 0.5 1 d . U P C 1
F14_9 F 0.2557(9) 0.8790(5) 0.6107(5) 0.056(2) Uani 0.5 1 d . U P C 1
F15_9 F 0.1483(9) 0.8383(7) 0.6477(4) 0.070(3) Uani 0.5 1 d . U P C 2
F16_9 F 0.3194(12) 0.8335(11) 0.5958(6) 0.101(4) Uani 0.5 1 d . U P C 2
F17_9 F 0.2406(9) 0.7205(5) 0.6306(5) 0.056(2) Uani 0.5 1 d . U P C 2
C1_10 C 0.4301(4) 0.6265(3) 0.3468(3) 0.0193(10) Uani 1 1 d . . . . .
C2_10 C 0.3806(4) 0.5668(3) 0.4034(3) 0.0204(10) Uani 1 1 d . . . . .
H2_10 H 0.3067 0.5822 0.4335 0.024 Uiso 1 1 calc R U . . .
C3_10 C 0.4353(4) 0.4859(3) 0.4175(3) 0.0224(10) Uani 1 1 d . . . . .
C4_10 C 0.5435(4) 0.4604(3) 0.3750(3) 0.0256(11) Uani 1 1 d . . . . .
H4_10 H 0.5813 0.4049 0.3846 0.031 Uiso 1 1 calc R U . . .
C5_10 C 0.5944(4) 0.5186(3) 0.3181(3) 0.0249(11) Uani 1 1 d . . . . .
C6_10 C 0.5388(4) 0.5995(3) 0.3044(3) 0.0223(10) Uani 1 1 d . . . . .
H6_10 H 0.5759 0.6379 0.2648 0.027 Uiso 1 1 calc R U . . .
C7_10 C 0.3778(4) 0.4212(3) 0.4766(3) 0.0288(12) Uani 1 1 d . . . . .
C8_10 C 0.7110(4) 0.4932(4) 0.2703(3) 0.0325(13) Uani 1 1 d . . . . .
F9_10 F 0.3375(4) 0.3646(3) 0.4472(2) 0.0716(14) Uani 1 1 d . . . . .
F10_10 F 0.4456(3) 0.3748(2) 0.5157(2) 0.0510(10) Uani 1 1 d . . . . .
F11_10 F 0.2937(4) 0.4574(2) 0.5280(2) 0.0758(15) Uani 1 1 d . . . . .
F12_10 F 0.7150(6) 0.4273(7) 0.2314(7) 0.066(3) Uani 0.5 1 d . U P D 1
F13_10 F 0.7868(6) 0.4716(9) 0.3078(5) 0.059(2) Uani 0.5 1 d . U P D 1
F14_10 F 0.7529(7) 0.5558(6) 0.2183(6) 0.062(3) Uani 0.5 1 d . U P D 1
F15_10 F 0.7808(7) 0.5390(9) 0.2844(8) 0.085(3) Uani 0.5 1 d . U P D 2
F16_10 F 0.7158(8) 0.5013(10) 0.2006(5) 0.078(3) Uani 0.5 1 d . U P D 2
F17_10 F 0.7526(9) 0.4147(7) 0.2883(7) 0.082(3) Uani 0.5 1 d . U P D 2
C1_11 C 0.9724(6) 0.6116(4) -0.0322(4) 0.0462(16) Uani 1 1 d . . . . .
C2_11 C 0.9618(6) 0.6097(4) -0.1058(4) 0.0496(17) Uani 1 1 d . . . . .
H2_11 H 1.0255 0.6141 -0.1478 0.059 Uiso 1 1 calc R U . . .
C3_11 C 0.8588(7) 0.6014(4) -0.1172(5) 0.059(2) Uani 1 1 d . . . . .
H3_11 H 0.8521 0.6007 -0.1675 0.071 Uiso 1 1 calc R U . . .
C4_11 C 0.7657(7) 0.5942(5) -0.0581(5) 0.065(2) Uani 1 1 d . . . . .
H4_11 H 0.6952 0.5886 -0.0674 0.077 Uiso 1 1 calc R U . . .
C5_11 C 0.7748(7) 0.5953(5) 0.0154(5) 0.066(2) Uani 1 1 d . . . . .
H5_11 H 0.7107 0.5903 0.0571 0.080 Uiso 1 1 calc R U . . .
C6_11 C 0.8772(6) 0.6037(4) 0.0273(4) 0.0558(18) Uani 1 1 d . . . . .
H6_11 H 0.8833 0.6041 0.0779 0.067 Uiso 1 1 calc R U . . .
C7_11 C 1.0846(7) 0.6210(5) -0.0166(5) 0.068(2) Uani 1 1 d . . . . .
H7A_11 H 1.1079 0.5699 0.0142 0.102 Uiso 1 1 calc R U . . .
H7B_11 H 1.0765 0.6722 0.0107 0.102 Uiso 1 1 calc R U . . .
H7C_11 H 1.1418 0.6270 -0.0649 0.102 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Au1 P2 2.3031(13) . ?
Au1 P1 2.3082(14) . ?
B1 C1_9 1.635(7) . ?
B1 C1_7 1.637(7) . ?
B1 C1_10 1.642(7) . ?
B1 C1_8 1.644(7) . ?
P1 C1_2 1.788(5) . ?
P1 C1_1 1.808(6) . ?
P1 C1_3 1.813(5) . ?
P2 C1_4 1.810(5) . ?
P2 C1_6 1.815(5) . ?
P2 C1_5 1.826(5) . ?
C1_1 C2_1 1.385(8) . ?
C1_1 C6_1 1.398(7) . ?
C2_1 C3_1 1.380(8) . ?
C2_1 H2_1 0.9500 . ?
C3_1 C4_1 1.380(8) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.379(9) . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.376(8) . ?
C5_1 H5_1 0.9500 . ?
C6_1 H6_1 0.9500 . ?
C1_2 C6_2 1.390(7) . ?
C1_2 C2_2 1.403(7) . ?
C2_2 C3_2 1.378(7) . ?
C2_2 H2_2 0.9500 . ?
C3_2 C4_2 1.376(8) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.374(8) . ?
C4_2 H4_2 0.9500 . ?
C5_2 C6_2 1.387(7) . ?
C5_2 H5_2 0.9500 . ?
C6_2 H6_2 0.9500 . ?
C1_3 C2_3 1.386(8) . ?
C1_3 C6_3 1.399(7) . ?
C2_3 C3_3 1.386(8) . ?
C2_3 H2_3 0.9500 . ?
C3_3 C4_3 1.386(9) . ?
C3_3 H3_3 0.9500 . ?
C4_3 C5_3 1.389(9) . ?
C4_3 H4_3 0.9500 . ?
C5_3 C6_3 1.377(8) . ?
C5_3 H5_3 0.9500 . ?
C6_3 H6_3 0.9500 . ?
C1_4 C2_4 1.384(7) . ?
C1_4 C6_4 1.398(7) . ?
C2_4 C3_4 1.383(7) . ?
C2_4 H2_4 0.9500 . ?
C3_4 C4_4 1.376(7) . ?
C3_4 H3_4 0.9500 . ?
C4_4 C5_4 1.375(8) . ?
C4_4 H4_4 0.9500 . ?
C5_4 C6_4 1.386(8) . ?
C5_4 H5_4 0.9500 . ?
C6_4 H6_4 0.9500 . ?
C1_5 C6_5 1.375(6) . ?
C1_5 C2_5 1.385(7) . ?
C2_5 C3_5 1.385(7) . ?
C2_5 H2_5 0.9500 . ?
C3_5 C4_5 1.372(8) . ?
C3_5 H3_5 0.9500 . ?
C4_5 C5_5 1.374(7) . ?
C4_5 H4_5 0.9500 . ?
C5_5 C6_5 1.392(7) . ?
C5_5 H5_5 0.9500 . ?
C6_5 H6_5 0.9500 . ?
C1_6 C6_6 1.387(7) . ?
C1_6 C2_6 1.395(7) . ?
C2_6 C3_6 1.384(7) . ?
C2_6 H2_6 0.9500 . ?
C3_6 C4_6 1.381(8) . ?
C3_6 H3_6 0.9500 . ?
C4_6 C5_6 1.379(8) . ?
C4_6 H4_6 0.9500 . ?
C5_6 C6_6 1.383(7) . ?
C5_6 H5_6 0.9500 . ?
C6_6 H6_6 0.9500 . ?
C1_7 C6_7 1.394(7) . ?
C1_7 C2_7 1.403(6) . ?
C2_7 C3_7 1.394(7) . ?
C2_7 H2_7 0.9500 . ?
C3_7 C4_7 1.382(7) . ?
C3_7 C7_7 1.507(7) . ?
C4_7 C5_7 1.400(7) . ?
C4_7 H4_7 0.9500 . ?
C5_7 C6_7 1.391(7) . ?
C5_7 C8_7 1.477(8) . ?
C6_7 H6_7 0.9500 . ?
C7_7 F10_7 1.306(6) . ?
C7_7 F11_7 1.313(7) . ?
C7_7 F9_7 1.325(7) . ?
C8_7 F13_7 1.270(6) . ?
C8_7 F12_7 1.333(7) . ?
C8_7 F14_7 1.336(7) . ?
C1_8 C2_8 1.400(7) . ?
C1_8 C6_8 1.406(6) . ?
C2_8 C3_8 1.380(7) . ?
C2_8 H2_8 0.9500 . ?
C3_8 C4_8 1.384(7) . ?
C3_8 C7_8 1.511(7) . ?
C4_8 C5_8 1.385(7) . ?
C4_8 H4_8 0.9500 . ?
C5_8 C6_8 1.386(7) . ?
C5_8 C8_8 1.504(7) . ?
C6_8 H6_8 0.9500 . ?
C7_8 F17_8 1.291(14) . ?
C7_8 F16_8 1.294(12) . ?
C7_8 F15_8 1.295(16) . ?
C7_8 F11_8 1.301(12) . ?
C7_8 F10_8 1.326(12) . ?
C7_8 F9_8 1.337(13) . ?
C8_8 F14_8 1.271(11) . ?
C8_8 F20_8 1.286(12) . ?
C8_8 F19_8 1.303(9) . ?
C8_8 F13_8 1.337(11) . ?
C8_8 F12_8 1.354(9) . ?
C8_8 F18_8 1.355(11) . ?
C1_9 C6_9 1.398(7) . ?
C1_9 C2_9 1.401(6) . ?
C2_9 C3_9 1.388(6) . ?
C2_9 H2_9 0.9500 . ?
C3_9 C4_9 1.383(7) . ?
C3_9 C7_9 1.492(7) . ?
C4_9 C5_9 1.394(7) . ?
C4_9 H4_9 0.9500 . ?
C5_9 C6_9 1.384(7) . ?
C5_9 C8_9 1.495(7) . ?
C6_9 H6_9 0.9500 . ?
C7_9 F9_9 1.338(6) . ?
C7_9 F11_9 1.340(5) . ?
C7_9 F10_9 1.350(6) . ?
C8_9 F16_9 1.194(11) . ?
C8_9 F13_9 1.249(10) . ?
C8_9 F17_9 1.335(9) . ?
C8_9 F14_9 1.356(9) . ?
C8_9 F15_9 1.366(10) . ?
C8_9 F12_9 1.385(9) . ?
C1_10 C2_10 1.391(7) . ?
C1_10 C6_10 1.399(6) . ?
C2_10 C3_10 1.384(7) . ?
C2_10 H2_10 0.9500 . ?
C3_10 C4_10 1.389(7) . ?
C3_10 C7_10 1.504(7) . ?
C4_10 C5_10 1.385(7) . ?
C4_10 H4_10 0.9500 . ?
C5_10 C6_10 1.386(7) . ?
C5_10 C8_10 1.503(7) . ?
C6_10 H6_10 0.9500 . ?
C7_10 F9_10 1.313(6) . ?
C7_10 F11_10 1.317(6) . ?
C7_10 F10_10 1.327(6) . ?
C8_10 F16_10 1.255(10) . ?
C8_10 F13_10 1.288(9) . ?
C8_10 F15_10 1.296(10) . ?
C8_10 F17_10 1.307(10) . ?
C8_10 F12_10 1.318(9) . ?
C8_10 F14_10 1.347(9) . ?
C1_11 C6_11 1.388(10) . ?
C1_11 C2_11 1.392(9) . ?
C1_11 C7_11 1.522(9) . ?
C2_11 C3_11 1.372(9) . ?
C2_11 H2_11 0.9500 . ?
C3_11 C4_11 1.365(11) . ?
C3_11 H3_11 0.9500 . ?
C4_11 C5_11 1.384(11) . ?
C4_11 H4_11 0.9500 . ?
C5_11 C6_11 1.369(10) . ?
C5_11 H5_11 0.9500 . ?
C6_11 H6_11 0.9500 . ?
C7_11 H7A_11 0.9800 . ?
C7_11 H7B_11 0.9800 . ?
C7_11 H7C_11 0.9800 . ?

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
P2 Au1 P1 173.81(5) . . ?
C1_2 P1 Au1 114.94(17) . . ?
C1_1 P1 Au1 111.47(17) . . ?
C1_3 P1 Au1 111.80(17) . . ?
C1_4 P2 Au1 112.25(16) . . ?
C1_6 P2 Au1 115.55(16) . . ?
C1_5 P2 Au1 110.31(15) . . ?
C2_1 C1_1 C6_1 119.2(5) . . ?
C2_1 C1_1 P1 118.4(4) . . ?
C6_1 C1_1 P1 122.3(4) . . ?
C3_1 C2_1 C1_1 120.4(5) . . ?
C3_1 C2_1 H2_1 119.8 . . ?
C1_1 C2_1 H2_1 119.8 . . ?
C4_1 C3_1 C2_1 119.9(6) . . ?
C4_1 C3_1 H3_1 120.1 . . ?
C2_1 C3_1 H3_1 120.1 . . ?
C5_1 C4_1 C3_1 120.3(6) . . ?
C5_1 C4_1 H4_1 119.9 . . ?
C3_1 C4_1 H4_1 119.9 . . ?
C6_1 C5_1 C4_1 120.2(6) . . ?
C6_1 C5_1 H5_1 119.9 . . ?
C4_1 C5_1 H5_1 119.9 . . ?
C5_1 C6_1 C1_1 120.0(6) . . ?
C5_1 C6_1 H6_1 120.0 . . ?
C1_1 C6_1 H6_1 120.0 . . ?
C6_2 C1_2 C2_2 118.5(5) . . ?
C6_2 C1_2 P1 120.5(4) . . ?
C2_2 C1_2 P1 120.8(4) . . ?
C3_2 C2_2 C1_2 120.5(5) . . ?
C3_2 C2_2 H2_2 119.8 . . ?
C1_2 C2_2 H2_2 119.8 . . ?
C4_2 C3_2 C2_2 120.1(5) . . ?
C4_2 C3_2 H3_2 119.9 . . ?
C2_2 C3_2 H3_2 119.9 . . ?
C5_2 C4_2 C3_2 120.5(5) . . ?
C5_2 C4_2 H4_2 119.8 . . ?
C3_2 C4_2 H4_2 119.8 . . ?
C4_2 C5_2 C6_2 119.9(5) . . ?
C4_2 C5_2 H5_2 120.0 . . ?
C6_2 C5_2 H5_2 120.0 . . ?
C5_2 C6_2 C1_2 120.5(5) . . ?
C5_2 C6_2 H6_2 119.7 . . ?
C1_2 C6_2 H6_2 119.7 . . ?
C2_3 C1_3 C6_3 119.9(5) . . ?
C2_3 C1_3 P1 122.1(4) . . ?
C6_3 C1_3 P1 117.8(4) . . ?
C1_3 C2_3 C3_3 119.2(5) . . ?
C1_3 C2_3 H2_3 120.4 . . ?
C3_3 C2_3 H2_3 120.4 . . ?
C2_3 C3_3 C4_3 120.9(6) . . ?
C2_3 C3_3 H3_3 119.5 . . ?
C4_3 C3_3 H3_3 119.5 . . ?
C3_3 C4_3 C5_3 119.7(6) . . ?
C3_3 C4_3 H4_3 120.1 . . ?
C5_3 C4_3 H4_3 120.1 . . ?
C6_3 C5_3 C4_3 119.8(5) . . ?
C6_3 C5_3 H5_3 120.1 . . ?
C4_3 C5_3 H5_3 120.1 . . ?
C5_3 C6_3 C1_3 120.4(6) . . ?
C5_3 C6_3 H6_3 119.8 . . ?
C1_3 C6_3 H6_3 119.8 . . ?
C2_4 C1_4 C6_4 119.4(5) . . ?
C2_4 C1_4 P2 119.4(4) . . ?
C6_4 C1_4 P2 121.2(4) . . ?
C3_4 C2_4 C1_4 120.4(5) . . ?
C3_4 C2_4 H2_4 119.8 . . ?
C1_4 C2_4 H2_4 119.8 . . ?
C4_4 C3_4 C2_4 119.9(5) . . ?
C4_4 C3_4 H3_4 120.0 . . ?
C2_4 C3_4 H3_4 120.0 . . ?
C5_4 C4_4 C3_4 120.4(5) . . ?
C5_4 C4_4 H4_4 119.8 . . ?
C3_4 C4_4 H4_4 119.8 . . ?
C4_4 C5_4 C6_4 120.3(5) . . ?
C4_4 C5_4 H5_4 119.9 . . ?
C6_4 C5_4 H5_4 119.9 . . ?
C5_4 C6_4 C1_4 119.6(5) . . ?
C5_4 C6_4 H6_4 120.2 . . ?
C1_4 C6_4 H6_4 120.2 . . ?
C6_5 C1_5 C2_5 120.1(4) . . ?
C6_5 C1_5 P2 122.7(4) . . ?
C2_5 C1_5 P2 117.2(4) . . ?
C1_5 C2_5 C3_5 119.4(5) . . ?
C1_5 C2_5 H2_5 120.3 . . ?
C3_5 C2_5 H2_5 120.3 . . ?
C4_5 C3_5 C2_5 120.6(5) . . ?
C4_5 C3_5 H3_5 119.7 . . ?
C2_5 C3_5 H3_5 119.7 . . ?
C3_5 C4_5 C5_5 119.9(5) . . ?
C3_5 C4_5 H4_5 120.0 . . ?
C5_5 C4_5 H4_5 120.0 . . ?
C4_5 C5_5 C6_5 120.0(5) . . ?
C4_5 C5_5 H5_5 120.0 . . ?
C6_5 C5_5 H5_5 120.0 . . ?
C1_5 C6_5 C5_5 119.9(4) . . ?
C1_5 C6_5 H6_5 120.0 . . ?
C5_5 C6_5 H6_5 120.0 . . ?
C6_6 C1_6 C2_6 119.6(5) . . ?
C6_6 C1_6 P2 119.1(4) . . ?
C2_6 C1_6 P2 121.1(4) . . ?
C3_6 C2_6 C1_6 119.8(5) . . ?
C3_6 C2_6 H2_6 120.1 . . ?
C1_6 C2_6 H2_6 120.1 . . ?
C4_6 C3_6 C2_6 119.9(5) . . ?
C4_6 C3_6 H3_6 120.1 . . ?
C2_6 C3_6 H3_6 120.1 . . ?
C5_6 C4_6 C3_6 120.7(5) . . ?
C5_6 C4_6 H4_6 119.7 . . ?
C3_6 C4_6 H4_6 119.7 . . ?
C4_6 C5_6 C6_6 119.7(5) . . ?
C4_6 C5_6 H5_6 120.2 . . ?
C6_6 C5_6 H5_6 120.2 . . ?
C5_6 C6_6 C1_6 120.3(5) . . ?
C5_6 C6_6 H6_6 119.9 . . ?
C1_6 C6_6 H6_6 119.9 . . ?
C6_7 C1_7 C2_7 116.5(4) . . ?
C6_7 C1_7 B1 122.1(4) . . ?
C2_7 C1_7 B1 120.8(4) . . ?
C3_7 C2_7 C1_7 121.4(5) . . ?
C3_7 C2_7 H2_7 119.3 . . ?
C1_7 C2_7 H2_7 119.3 . . ?
C4_7 C3_7 C2_7 121.2(4) . . ?
C4_7 C3_7 C7_7 120.2(5) . . ?
C2_7 C3_7 C7_7 118.6(5) . . ?
C3_7 C4_7 C5_7 118.3(5) . . ?
C3_7 C4_7 H4_7 120.8 . . ?
C5_7 C4_7 H4_7 120.8 . . ?
C6_7 C5_7 C4_7 120.0(5) . . ?
C6_7 C5_7 C8_7 119.4(5) . . ?
C4_7 C5_7 C8_7 120.5(5) . . ?
C5_7 C6_7 C1_7 122.5(4) . . ?
C5_7 C6_7 H6_7 118.7 . . ?
C1_7 C6_7 H6_7 118.7 . . ?
F10_7 C7_7 F11_7 107.3(5) . . ?
F10_7 C7_7 F9_7 105.8(5) . . ?
F11_7 C7_7 F9_7 105.4(5) . . ?
F10_7 C7_7 C3_7 113.2(4) . . ?
F11_7 C7_7 C3_7 113.1(5) . . ?
F9_7 C7_7 C3_7 111.4(4) . . ?
F13_7 C8_7 F12_7 108.2(6) . . ?
F13_7 C8_7 F14_7 105.7(5) . . ?
F12_7 C8_7 F14_7 100.9(5) . . ?
F13_7 C8_7 C5_7 115.1(5) . . ?
F12_7 C8_7 C5_7 112.8(5) . . ?
F14_7 C8_7 C5_7 113.0(5) . . ?
C2_8 C1_8 C6_8 115.3(4) . . ?
C2_8 C1_8 B1 122.2(4) . . ?
C6_8 C1_8 B1 122.1(4) . . ?
C3_8 C2_8 C1_8 122.1(4) . . ?
C3_8 C2_8 H2_8 118.9 . . ?
C1_8 C2_8 H2_8 118.9 . . ?
C2_8 C3_8 C4_8 121.8(4) . . ?
C2_8 C3_8 C7_8 118.5(4) . . ?
C4_8 C3_8 C7_8 119.6(4) . . ?
C3_8 C4_8 C5_8 117.1(4) . . ?
C3_8 C4_8 H4_8 121.4 . . ?
C5_8 C4_8 H4_8 121.4 . . ?
C4_8 C5_8 C6_8 121.3(4) . . ?
C4_8 C5_8 C8_8 119.1(4) . . ?
C6_8 C5_8 C8_8 119.5(4) . . ?
C5_8 C6_8 C1_8 122.2(4) . . ?
C5_8 C6_8 H6_8 118.9 . . ?
C1_8 C6_8 H6_8 118.9 . . ?
F17_8 C7_8 F16_8 105.2(9) . . ?
F17_8 C7_8 F15_8 105.7(10) . . ?
F16_8 C7_8 F15_8 107.3(10) . . ?
F11_8 C7_8 F10_8 102.8(8) . . ?
F11_8 C7_8 F9_8 111.0(9) . . ?
F10_8 C7_8 F9_8 103.5(8) . . ?
F17_8 C7_8 C3_8 113.1(8) . . ?
F16_8 C7_8 C3_8 113.9(6) . . ?
F15_8 C7_8 C3_8 111.0(8) . . ?
F11_8 C7_8 C3_8 113.6(6) . . ?
F10_8 C7_8 C3_8 112.6(6) . . ?
F9_8 C7_8 C3_8 112.4(7) . . ?
F20_8 C8_8 F19_8 110.3(9) . . ?
F14_8 C8_8 F13_8 106.7(8) . . ?
F14_8 C8_8 F12_8 112.6(8) . . ?
F13_8 C8_8 F12_8 101.7(7) . . ?
F20_8 C8_8 F18_8 103.9(8) . . ?
F19_8 C8_8 F18_8 101.9(7) . . ?
F14_8 C8_8 C5_8 112.5(6) . . ?
F20_8 C8_8 C5_8 112.5(7) . . ?
F19_8 C8_8 C5_8 114.8(5) . . ?
F13_8 C8_8 C5_8 110.9(6) . . ?
F12_8 C8_8 C5_8 111.9(5) . . ?
F18_8 C8_8 C5_8 112.4(6) . . ?
C6_9 C1_9 C2_9 115.9(4) . . ?
C6_9 C1_9 B1 121.7(4) . . ?
C2_9 C1_9 B1 121.9(4) . . ?
C3_9 C2_9 C1_9 122.4(4) . . ?
C3_9 C2_9 H2_9 118.8 . . ?
C1_9 C2_9 H2_9 118.8 . . ?
C4_9 C3_9 C2_9 120.6(5) . . ?
C4_9 C3_9 C7_9 120.4(4) . . ?
C2_9 C3_9 C7_9 119.0(5) . . ?
C3_9 C4_9 C5_9 118.0(5) . . ?
C3_9 C4_9 H4_9 121.0 . . ?
C5_9 C4_9 H4_9 121.0 . . ?
C6_9 C5_9 C4_9 121.0(5) . . ?
C6_9 C5_9 C8_9 120.3(5) . . ?
C4_9 C5_9 C8_9 118.6(5) . . ?
C5_9 C6_9 C1_9 122.0(5) . . ?
C5_9 C6_9 H6_9 119.0 . . ?
C1_9 C6_9 H6_9 119.0 . . ?
F9_9 C7_9 F11_9 106.5(4) . . ?
F9_9 C7_9 F10_9 106.1(4) . . ?
F11_9 C7_9 F10_9 106.0(4) . . ?
F9_9 C7_9 C3_9 112.5(4) . . ?
F11_9 C7_9 C3_9 113.0(4) . . ?
F10_9 C7_9 C3_9 112.2(4) . . ?
F16_9 C8_9 F17_9 112.7(10) . . ?
F13_9 C8_9 F14_9 107.0(9) . . ?
F16_9 C8_9 F15_9 108.1(10) . . ?
F17_9 C8_9 F15_9 98.5(7) . . ?
F13_9 C8_9 F12_9 108.8(9) . . ?
F14_9 C8_9 F12_9 95.9(6) . . ?
F16_9 C8_9 C5_9 115.4(7) . . ?
F13_9 C8_9 C5_9 116.4(6) . . ?
F17_9 C8_9 C5_9 110.2(5) . . ?
F14_9 C8_9 C5_9 112.0(6) . . ?
F15_9 C8_9 C5_9 110.5(6) . . ?
F12_9 C8_9 C5_9 114.6(5) . . ?
C2_10 C1_10 C6_10 115.8(4) . . ?
C2_10 C1_10 B1 122.8(4) . . ?
C6_10 C1_10 B1 120.8(4) . . ?
C3_10 C2_10 C1_10 122.3(4) . . ?
C3_10 C2_10 H2_10 118.8 . . ?
C1_10 C2_10 H2_10 118.8 . . ?
C2_10 C3_10 C4_10 121.0(4) . . ?
C2_10 C3_10 C7_10 121.2(4) . . ?
C4_10 C3_10 C7_10 117.7(4) . . ?
C5_10 C4_10 C3_10 117.8(5) . . ?
C5_10 C4_10 H4_10 121.1 . . ?
C3_10 C4_10 H4_10 121.1 . . ?
C4_10 C5_10 C6_10 120.8(4) . . ?
C4_10 C5_10 C8_10 119.4(5) . . ?
C6_10 C5_10 C8_10 119.8(5) . . ?
C5_10 C6_10 C1_10 122.3(4) . . ?
C5_10 C6_10 H6_10 118.8 . . ?
C1_10 C6_10 H6_10 118.8 . . ?
F9_10 C7_10 F11_10 107.4(5) . . ?
F9_10 C7_10 F10_10 105.0(5) . . ?
F11_10 C7_10 F10_10 105.2(4) . . ?
F9_10 C7_10 C3_10 112.5(4) . . ?
F11_10 C7_10 C3_10 112.5(4) . . ?
F10_10 C7_10 C3_10 113.6(4) . . ?
F16_10 C8_10 F15_10 110.1(9) . . ?
F16_10 C8_10 F17_10 108.5(9) . . ?
F15_10 C8_10 F17_10 102.5(9) . . ?
F13_10 C8_10 F12_10 105.7(8) . . ?
F13_10 C8_10 F14_10 103.9(8) . . ?
F12_10 C8_10 F14_10 105.3(8) . . ?
F16_10 C8_10 C5_10 112.5(6) . . ?
F13_10 C8_10 C5_10 114.8(6) . . ?
F15_10 C8_10 C5_10 109.3(6) . . ?
F17_10 C8_10 C5_10 113.5(6) . . ?
F12_10 C8_10 C5_10 112.3(5) . . ?
F14_10 C8_10 C5_10 113.9(5) . . ?
C6_11 C1_11 C2_11 118.0(6) . . ?
C6_11 C1_11 C7_11 120.4(7) . . ?
C2_11 C1_11 C7_11 121.6(7) . . ?
C3_11 C2_11 C1_11 119.6(7) . . ?
C3_11 C2_11 H2_11 120.2 . . ?
C1_11 C2_11 H2_11 120.2 . . ?
C4_11 C3_11 C2_11 121.8(7) . . ?
C4_11 C3_11 H3_11 119.1 . . ?
C2_11 C3_11 H3_11 119.1 . . ?
C3_11 C4_11 C5_11 119.4(7) . . ?
C3_11 C4_11 H4_11 120.3 . . ?
C5_11 C4_11 H4_11 120.3 . . ?
C6_11 C5_11 C4_11 119.2(8) . . ?
C6_11 C5_11 H5_11 120.4 . . ?
C4_11 C5_11 H5_11 120.4 . . ?
C5_11 C6_11 C1_11 122.0(7) . . ?
C5_11 C6_11 H6_11 119.0 . . ?
C1_11 C6_11 H6_11 119.0 . . ?
C1_11 C7_11 H7A_11 109.5 . . ?
C1_11 C7_11 H7B_11 109.5 . . ?
H7A_11 C7_11 H7B_11 109.5 . . ?
C1_11 C7_11 H7C_11 109.5 . . ?
H7A_11 C7_11 H7C_11 109.5 . . ?
H7B_11 C7_11 H7C_11 109.5 . . ?

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
Au1 P1 C1_1 C2_1 70.1(4) . . . . ?
Au1 P1 C1_1 C6_1 -111.2(4) . . . . ?
C6_1 C1_1 C2_1 C3_1 -0.9(8) . . . . ?
P1 C1_1 C2_1 C3_1 177.9(4) . . . . ?
C1_1 C2_1 C3_1 C4_1 0.0(9) . . . . ?
C2_1 C3_1 C4_1 C5_1 1.4(9) . . . . ?
C3_1 C4_1 C5_1 C6_1 -1.9(9) . . . . ?
C4_1 C5_1 C6_1 C1_1 1.1(9) . . . . ?
C2_1 C1_1 C6_1 C5_1 0.3(8) . . . . ?
P1 C1_1 C6_1 C5_1 -178.4(4) . . . . ?
Au1 P1 C1_2 C6_2 18.4(5) . . . . ?
Au1 P1 C1_2 C2_2 -156.0(4) . . . . ?
C6_2 C1_2 C2_2 C3_2 0.8(8) . . . . ?
P1 C1_2 C2_2 C3_2 175.2(4) . . . . ?
C1_2 C2_2 C3_2 C4_2 -1.0(9) . . . . ?
C2_2 C3_2 C4_2 C5_2 1.2(10) . . . . ?
C3_2 C4_2 C5_2 C6_2 -1.2(10) . . . . ?
C4_2 C5_2 C6_2 C1_2 1.0(9) . . . . ?
C2_2 C1_2 C6_2 C5_2 -0.8(8) . . . . ?
P1 C1_2 C6_2 C5_2 -175.3(4) . . . . ?
Au1 P1 C1_3 C2_3 -154.7(4) . . . . ?
Au1 P1 C1_3 C6_3 31.3(5) . . . . ?
C6_3 C1_3 C2_3 C3_3 -1.6(9) . . . . ?
P1 C1_3 C2_3 C3_3 -175.5(5) . . . . ?
C1_3 C2_3 C3_3 C4_3 1.5(9) . . . . ?
C2_3 C3_3 C4_3 C5_3 -0.8(10) . . . . ?
C3_3 C4_3 C5_3 C6_3 0.2(10) . . . . ?
C4_3 C5_3 C6_3 C1_3 -0.2(9) . . . . ?
C2_3 C1_3 C6_3 C5_3 1.0(9) . . . . ?
P1 C1_3 C6_3 C5_3 175.1(5) . . . . ?
Au1 P2 C1_4 C2_4 -32.0(4) . . . . ?
Au1 P2 C1_4 C6_4 150.2(4) . . . . ?
C6_4 C1_4 C2_4 C3_4 1.4(7) . . . . ?
P2 C1_4 C2_4 C3_4 -176.4(4) . . . . ?
C1_4 C2_4 C3_4 C4_4 -0.6(7) . . . . ?
C2_4 C3_4 C4_4 C5_4 -0.9(8) . . . . ?
C3_4 C4_4 C5_4 C6_4 1.6(8) . . . . ?
C4_4 C5_4 C6_4 C1_4 -0.7(8) . . . . ?
C2_4 C1_4 C6_4 C5_4 -0.8(7) . . . . ?
P2 C1_4 C6_4 C5_4 177.1(4) . . . . ?
Au1 P2 C1_5 C6_5 125.7(4) . . . . ?
Au1 P2 C1_5 C2_5 -55.0(4) . . . . ?
C6_5 C1_5 C2_5 C3_5 1.1(8) . . . . ?
P2 C1_5 C2_5 C3_5 -178.3(4) . . . . ?
C1_5 C2_5 C3_5 C4_5 -0.3(8) . . . . ?
C2_5 C3_5 C4_5 C5_5 -0.6(8) . . . . ?
C3_5 C4_5 C5_5 C6_5 0.6(8) . . . . ?
C2_5 C1_5 C6_5 C5_5 -1.0(7) . . . . ?
P2 C1_5 C6_5 C5_5 178.3(4) . . . . ?
C4_5 C5_5 C6_5 C1_5 0.2(8) . . . . ?
Au1 P2 C1_6 C6_6 -36.9(4) . . . . ?
Au1 P2 C1_6 C2_6 147.8(3) . . . . ?
C6_6 C1_6 C2_6 C3_6 -2.1(7) . . . . ?
P2 C1_6 C2_6 C3_6 173.2(4) . . . . ?
C1_6 C2_6 C3_6 C4_6 0.5(7) . . . . ?
C2_6 C3_6 C4_6 C5_6 1.7(8) . . . . ?
C3_6 C4_6 C5_6 C6_6 -2.1(8) . . . . ?
C4_6 C5_6 C6_6 C1_6 0.5(8) . . . . ?
C2_6 C1_6 C6_6 C5_6 1.6(7) . . . . ?
P2 C1_6 C6_6 C5_6 -173.7(4) . . . . ?
C6_7 C1_7 C2_7 C3_7 -0.6(7) . . . . ?
B1 C1_7 C2_7 C3_7 -171.8(4) . . . . ?
C1_7 C2_7 C3_7 C4_7 0.1(7) . . . . ?
C1_7 C2_7 C3_7 C7_7 -178.1(4) . . . . ?
C2_7 C3_7 C4_7 C5_7 0.0(7) . . . . ?
C7_7 C3_7 C4_7 C5_7 178.1(5) . . . . ?
C3_7 C4_7 C5_7 C6_7 0.5(7) . . . . ?
C3_7 C4_7 C5_7 C8_7 179.5(5) . . . . ?
C4_7 C5_7 C6_7 C1_7 -1.1(7) . . . . ?
C8_7 C5_7 C6_7 C1_7 179.9(5) . . . . ?
C2_7 C1_7 C6_7 C5_7 1.1(7) . . . . ?
B1 C1_7 C6_7 C5_7 172.2(4) . . . . ?
C4_7 C3_7 C7_7 F10_7 132.5(5) . . . . ?
C2_7 C3_7 C7_7 F10_7 -49.3(7) . . . . ?
C4_7 C3_7 C7_7 F11_7 10.1(8) . . . . ?
C2_7 C3_7 C7_7 F11_7 -171.7(5) . . . . ?
C4_7 C3_7 C7_7 F9_7 -108.3(6) . . . . ?
C2_7 C3_7 C7_7 F9_7 69.9(6) . . . . ?
C6_7 C5_7 C8_7 F13_7 176.1(6) . . . . ?
C4_7 C5_7 C8_7 F13_7 -2.9(8) . . . . ?
C6_7 C5_7 C8_7 F12_7 -59.1(7) . . . . ?
C4_7 C5_7 C8_7 F12_7 122.0(6) . . . . ?
C6_7 C5_7 C8_7 F14_7 54.6(7) . . . . ?
C4_7 C5_7 C8_7 F14_7 -124.4(5) . . . . ?
C6_8 C1_8 C2_8 C3_8 -1.7(7) . . . . ?
B1 C1_8 C2_8 C3_8 170.7(5) . . . . ?
C1_8 C2_8 C3_8 C4_8 1.0(8) . . . . ?
C1_8 C2_8 C3_8 C7_8 179.2(5) . . . . ?
C2_8 C3_8 C4_8 C5_8 0.9(8) . . . . ?
C7_8 C3_8 C4_8 C5_8 -177.3(5) . . . . ?
C3_8 C4_8 C5_8 C6_8 -1.9(8) . . . . ?
C3_8 C4_8 C5_8 C8_8 175.8(5) . . . . ?
C4_8 C5_8 C6_8 C1_8 1.1(8) . . . . ?
C8_8 C5_8 C6_8 C1_8 -176.5(5) . . . . ?
C2_8 C1_8 C6_8 C5_8 0.7(7) . . . . ?
B1 C1_8 C6_8 C5_8 -171.7(4) . . . . ?
C2_8 C3_8 C7_8 F17_8 42.6(10) . . . . ?
C4_8 C3_8 C7_8 F17_8 -139.1(8) . . . . ?
C2_8 C3_8 C7_8 F16_8 162.7(8) . . . . ?
C4_8 C3_8 C7_8 F16_8 -19.0(10) . . . . ?
C2_8 C3_8 C7_8 F15_8 -76.0(10) . . . . ?
C4_8 C3_8 C7_8 F15_8 102.3(10) . . . . ?
C2_8 C3_8 C7_8 F11_8 -161.4(8) . . . . ?
C4_8 C3_8 C7_8 F11_8 17.0(10) . . . . ?
C2_8 C3_8 C7_8 F10_8 -44.9(9) . . . . ?
C4_8 C3_8 C7_8 F10_8 133.4(7) . . . . ?
C2_8 C3_8 C7_8 F9_8 71.5(9) . . . . ?
C4_8 C3_8 C7_8 F9_8 -110.2(9) . . . . ?
C4_8 C5_8 C8_8 F14_8 111.7(9) . . . . ?
C6_8 C5_8 C8_8 F14_8 -70.5(9) . . . . ?
C4_8 C5_8 C8_8 F20_8 -93.8(9) . . . . ?
C6_8 C5_8 C8_8 F20_8 83.9(9) . . . . ?
C4_8 C5_8 C8_8 F19_8 33.5(9) . . . . ?
C6_8 C5_8 C8_8 F19_8 -148.8(7) . . . . ?
C4_8 C5_8 C8_8 F13_8 -128.9(7) . . . . ?
C6_8 C5_8 C8_8 F13_8 48.8(8) . . . . ?
C4_8 C5_8 C8_8 F12_8 -16.2(9) . . . . ?
C6_8 C5_8 C8_8 F12_8 161.5(7) . . . . ?
C4_8 C5_8 C8_8 F18_8 149.4(7) . . . . ?
C6_8 C5_8 C8_8 F18_8 -32.9(9) . . . . ?
C6_9 C1_9 C2_9 C3_9 -2.3(7) . . . . ?
B1 C1_9 C2_9 C3_9 -174.2(4) . . . . ?
C1_9 C2_9 C3_9 C4_9 2.1(7) . . . . ?
C1_9 C2_9 C3_9 C7_9 -179.9(4) . . . . ?
C2_9 C3_9 C4_9 C5_9 -0.3(7) . . . . ?
C7_9 C3_9 C4_9 C5_9 -178.3(4) . . . . ?
C3_9 C4_9 C5_9 C6_9 -1.2(7) . . . . ?
C3_9 C4_9 C5_9 C8_9 177.4(4) . . . . ?
C4_9 C5_9 C6_9 C1_9 0.9(7) . . . . ?
C8_9 C5_9 C6_9 C1_9 -177.6(4) . . . . ?
C2_9 C1_9 C6_9 C5_9 0.8(7) . . . . ?
B1 C1_9 C6_9 C5_9 172.7(4) . . . . ?
C4_9 C3_9 C7_9 F9_9 -131.8(5) . . . . ?
C2_9 C3_9 C7_9 F9_9 50.2(6) . . . . ?
C4_9 C3_9 C7_9 F11_9 -11.2(6) . . . . ?
C2_9 C3_9 C7_9 F11_9 170.8(4) . . . . ?
C4_9 C3_9 C7_9 F10_9 108.6(5) . . . . ?
C2_9 C3_9 C7_9 F10_9 -69.4(6) . . . . ?
C6_9 C5_9 C8_9 F16_9 64.8(12) . . . . ?
C4_9 C5_9 C8_9 F16_9 -113.8(12) . . . . ?
C6_9 C5_9 C8_9 F13_9 -122.1(10) . . . . ?
C4_9 C5_9 C8_9 F13_9 59.3(11) . . . . ?
C6_9 C5_9 C8_9 F17_9 -64.2(8) . . . . ?
C4_9 C5_9 C8_9 F17_9 117.2(7) . . . . ?
C6_9 C5_9 C8_9 F14_9 114.3(7) . . . . ?
C4_9 C5_9 C8_9 F14_9 -64.3(8) . . . . ?
C6_9 C5_9 C8_9 F15_9 -172.1(7) . . . . ?
C4_9 C5_9 C8_9 F15_9 9.3(9) . . . . ?
C6_9 C5_9 C8_9 F12_9 6.5(9) . . . . ?
C4_9 C5_9 C8_9 F12_9 -172.1(6) . . . . ?
C6_10 C1_10 C2_10 C3_10 0.4(7) . . . . ?
B1 C1_10 C2_10 C3_10 171.2(4) . . . . ?
C1_10 C2_10 C3_10 C4_10 -0.1(7) . . . . ?
C1_10 C2_10 C3_10 C7_10 -177.1(4) . . . . ?
C2_10 C3_10 C4_10 C5_10 -0.2(7) . . . . ?
C7_10 C3_10 C4_10 C5_10 177.0(4) . . . . ?
C3_10 C4_10 C5_10 C6_10 0.1(7) . . . . ?
C3_10 C4_10 C5_10 C8_10 -179.5(5) . . . . ?
C4_10 C5_10 C6_10 C1_10 0.2(8) . . . . ?
C8_10 C5_10 C6_10 C1_10 179.8(4) . . . . ?
C2_10 C1_10 C6_10 C5_10 -0.4(7) . . . . ?
B1 C1_10 C6_10 C5_10 -171.5(4) . . . . ?
C2_10 C3_10 C7_10 F9_10 99.2(6) . . . . ?
C4_10 C3_10 C7_10 F9_10 -77.9(6) . . . . ?
C2_10 C3_10 C7_10 F11_10 -22.2(7) . . . . ?
C4_10 C3_10 C7_10 F11_10 160.6(5) . . . . ?
C2_10 C3_10 C7_10 F10_10 -141.6(5) . . . . ?
C4_10 C3_10 C7_10 F10_10 41.2(6) . . . . ?
C4_10 C5_10 C8_10 F16_10 124.6(10) . . . . ?
C6_10 C5_10 C8_10 F16_10 -55.0(11) . . . . ?
C4_10 C5_10 C8_10 F13_10 -58.6(10) . . . . ?
C6_10 C5_10 C8_10 F13_10 121.8(9) . . . . ?
C4_10 C5_10 C8_10 F15_10 -112.8(10) . . . . ?
C6_10 C5_10 C8_10 F15_10 67.6(10) . . . . ?
C4_10 C5_10 C8_10 F17_10 0.9(11) . . . . ?
C6_10 C5_10 C8_10 F17_10 -178.7(10) . . . . ?
C4_10 C5_10 C8_10 F12_10 62.2(10) . . . . ?
C6_10 C5_10 C8_10 F12_10 -117.4(9) . . . . ?
C4_10 C5_10 C8_10 F14_10 -178.2(8) . . . . ?
C6_10 C5_10 C8_10 F14_10 2.2(10) . . . . ?
C6_11 C1_11 C2_11 C3_11 0.9(10) . . . . ?
C7_11 C1_11 C2_11 C3_11 -179.8(6) . . . . ?
C1_11 C2_11 C3_11 C4_11 -0.5(10) . . . . ?
C2_11 C3_11 C4_11 C5_11 0.0(11) . . . . ?
C3_11 C4_11 C5_11 C6_11 0.1(11) . . . . ?
C4_11 C5_11 C6_11 C1_11 0.3(11) . . . . ?
C2_11 C1_11 C6_11 C5_11 -0.8(10) . . . . ?
C7_11 C1_11 C6_11 C5_11 179.8(7) . . . . ?

_refine_diff_density_max         1.847
_refine_diff_density_min         -1.207
_refine_diff_density_rms         0.121

_shelxl_version_number           2014/6

