# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_mom82
_database_code_depnum_ccdc_archive 'CCDC 864270'
_audit_update_record             
;
2012-01-24 deposited with the CCDC.
2015-03-24 downloaded from the CCDC.
;
#TrackingRef '9214_web_deposit_cif_file_0_OlivierChuzel_1327422077.mom82.cif'


_audit_creation_date             2011-05-03T15:46:33-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
# CHEMICAL INFORMATION #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
?
;
_chemical_formula_moiety         'C36 H50 B2 Cl4 N4 O4 Pd2'
_chemical_formula_sum            'C36 H50 B2 Cl4 N4 O4 Pd2'
_chemical_formula_weight         979.02
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
# UNIT CELL INFORMATION #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.4975(2)
_cell_length_b                   29.8395(6)
_cell_length_c                   13.2162(2)
_cell_angle_alpha                90
_cell_angle_beta                 101.059(2)
_cell_angle_gamma                90
_cell_volume                     4837.05(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    44952
_cell_measurement_theta_min      1.36
_cell_measurement_theta_max      28.7
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
# CRYSTAL INFORMATION #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.04
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1984
_exptl_special_details           
;
?
;

#----------------------------------------------------------------------------#
# ABSORPTION CORRECTION #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.001
_exptl_absorpt_correction_type   none

#----------------------------------------------------------------------------#
# DATA COLLECTION #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'Omega + Phi scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         none
_diffrn_reflns_av_R_equivalents  0.0666
_diffrn_reflns_av_unetI/netI     0.0979
_diffrn_reflns_number            44952
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.36
_diffrn_reflns_theta_max         28.7
_diffrn_reflns_theta_full        28.7
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_reflns_number_total             11983
_reflns_number_gt                6857
_reflns_threshold_expression     >2sigma(I)
_diffrn_reflns_reduction_process 
;
Scaled and merged with Sortav
R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;

#----------------------------------------------------------------------------#
# COMPUTER PROGRAMS USED #
#----------------------------------------------------------------------------#

_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
# STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
# REFINEMENT INFORMATION #
#----------------------------------------------------------------------------#

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.500 328 138 ' '
2 0.000 0.500 1.000 328 138 ' '
3 0.171 0.193 0.974 19 6 ' '
4 0.171 0.307 0.474 19 6 ' '
5 0.828 0.693 0.526 19 6 ' '
6 0.828 0.807 0.026 19 6 ' '
_platon_squeeze_details          
;
;

_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.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1273P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         11983
_refine_ls_number_parameters     469
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1221
_refine_ls_R_factor_gt           0.0683
_refine_ls_wR_factor_ref         0.2203
_refine_ls_wR_factor_gt          0.1939
_refine_ls_goodness_of_fit_ref   1.01
_refine_ls_restrained_S_all      1.01
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.152
_refine_diff_density_min         -0.933
_refine_diff_density_rms         0.15

#----------------------------------------------------------------------------#
# ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 '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'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4518(5) -0.1038(3) 0.6189(5) 0.0631(17) Uani 1 1 d . . .
C2 C 0.4408(13) -0.0636(3) 0.5707(7) 0.155(6) Uani 1 1 d . . .
H2 H 0.4311 -0.0376 0.6065 0.186 Uiso 1 1 calc R . .
C3 C 0.4443(12) -0.0621(4) 0.4648(7) 0.153(6) Uani 1 1 d . . .
H3 H 0.4448 -0.0346 0.4321 0.184 Uiso 1 1 calc R . .
C4 C 0.4468(8) -0.0998(4) 0.4112(7) 0.106(3) Uani 1 1 d . . .
H4 H 0.4443 -0.0987 0.3404 0.127 Uiso 1 1 calc R . .
C5 C 0.4534(9) -0.1413(4) 0.4627(7) 0.122(4) Uani 1 1 d . . .
H5 H 0.4549 -0.1676 0.4255 0.146 Uiso 1 1 calc R . .
C6 C 0.4576(8) -0.1432(3) 0.5679(6) 0.093(3) Uani 1 1 d . . .
H6 H 0.4641 -0.1705 0.6027 0.112 Uiso 1 1 calc R . .
C7 C 0.5191(5) -0.08749(19) 0.8065(4) 0.0481(13) Uani 1 1 d . . .
C8 C 0.3604(6) -0.1245(3) 0.7660(5) 0.0685(19) Uani 1 1 d . . .
H8 H 0.2999 -0.1392 0.7286 0.082 Uiso 1 1 calc R . .
C9 C 0.3826(5) -0.1171(3) 0.8680(5) 0.071(2) Uani 1 1 d . . .
H9 H 0.34 -0.126 0.9148 0.085 Uiso 1 1 calc R . .
C10 C 0.5360(5) -0.0821(2) 0.9952(4) 0.0569(15) Uani 1 1 d . . .
H10A H 0.4851 -0.0673 1.0311 0.068 Uiso 1 1 calc R . .
H10B H 0.5948 -0.0614 0.9914 0.068 Uiso 1 1 calc R . .
C11 C 0.5825(6) -0.1243(2) 1.0560(4) 0.0621(17) Uani 1 1 d . . .
H11A H 0.5243 -0.1458 1.0552 0.075 Uiso 1 1 calc R . .
H11B H 0.6368 -0.1379 1.0222 0.075 Uiso 1 1 calc R . .
C12 C 0.6343(6) -0.1135(2) 1.1674(5) 0.0667(18) Uani 1 1 d . . .
H12A H 0.5825 -0.0976 1.2003 0.08 Uiso 1 1 calc R . .
H12B H 0.6974 -0.0944 1.1691 0.08 Uiso 1 1 calc R . .
C13 C 0.6563(7) -0.2277(3) 1.2830(8) 0.101(3) Uani 1 1 d . . .
C14 C 0.7701(8) -0.2159(4) 1.3012(9) 0.121(4) Uani 1 1 d . . .
C15 C 0.6403(15) -0.2550(5) 1.1757(11) 0.222(9) Uani 1 1 d . . .
H15A H 0.6724 -0.2384 1.1269 0.334 Uiso 1 1 calc R . .
H15B H 0.5639 -0.259 1.149 0.334 Uiso 1 1 calc R . .
H15C H 0.675 -0.2837 1.1873 0.334 Uiso 1 1 calc R . .
C16 C 0.6058(8) -0.2539(4) 1.3566(10) 0.156(6) Uani 1 1 d . . .
H16A H 0.5294 -0.2576 1.3294 0.234 Uiso 1 1 calc R . .
H16B H 0.6154 -0.2384 1.4213 0.234 Uiso 1 1 calc R . .
H16C H 0.6399 -0.2828 1.3667 0.234 Uiso 1 1 calc R . .
C17 C 0.8581(9) -0.2455(4) 1.2900(12) 0.167(6) Uani 1 1 d . . .
H17A H 0.9258 -0.2294 1.3047 0.251 Uiso 1 1 calc R . .
H17B H 0.8465 -0.2567 1.2206 0.251 Uiso 1 1 calc R . .
H17C H 0.8607 -0.2701 1.3371 0.251 Uiso 1 1 calc R . .
C18 C 0.7784(17) -0.2012(5) 1.4308(9) 0.243(10) Uani 1 1 d . . .
H18A H 0.7168 -0.183 1.4375 0.365 Uiso 1 1 calc R . .
H18B H 0.8444 -0.1847 1.4546 0.365 Uiso 1 1 calc R . .
H18C H 0.7784 -0.2279 1.4715 0.365 Uiso 1 1 calc R . .
C19 C 0.9237(5) 0.0660(2) 1.0695(5) 0.0611(17) Uani 1 1 d . . .
C20 C 0.8754(6) 0.0258(3) 1.0794(6) 0.082(2) Uani 1 1 d . . .
H20 H 0.8636 0.0059 1.0243 0.098 Uiso 1 1 calc R . .
C21 C 0.8426(8) 0.0139(4) 1.1730(7) 0.112(3) Uani 1 1 d . . .
H21 H 0.8079 -0.0133 1.1783 0.135 Uiso 1 1 calc R . .
C22 C 0.8626(10) 0.0432(4) 1.2572(8) 0.118(4) Uani 1 1 d . . .
H22 H 0.8414 0.0358 1.3188 0.141 Uiso 1 1 calc R . .
C23 C 0.9149(8) 0.0838(4) 1.2469(7) 0.103(3) Uani 1 1 d . . .
H23 H 0.9293 0.1035 1.3023 0.124 Uiso 1 1 calc R . .
C24 C 0.9456(7) 0.0949(3) 1.1544(5) 0.081(2) Uani 1 1 d . . .
H24 H 0.9812 0.1219 1.1488 0.097 Uiso 1 1 calc R . .
C25 C 1.0561(5) 0.0990(2) 0.9721(6) 0.0687(18) Uani 1 1 d . . .
H25 H 1.1106 0.1069 1.0275 0.082 Uiso 1 1 calc R . .
C26 C 1.0577(6) 0.1052(2) 0.8735(5) 0.0686(18) Uani 1 1 d . . .
H26 H 1.1135 0.1185 0.8466 0.082 Uiso 1 1 calc R . .
C27 C 0.9000(5) 0.07155(19) 0.8815(4) 0.0508(14) Uani 1 1 d . . .
C28 C 0.9310(6) 0.0896(2) 0.7050(5) 0.0632(17) Uani 1 1 d . . .
H28A H 0.8738 0.0678 0.6823 0.076 Uiso 1 1 calc R . .
H28B H 0.9937 0.0812 0.6758 0.076 Uiso 1 1 calc R . .
C29 C 0.8925(6) 0.1349(2) 0.6662(5) 0.0701(18) Uani 1 1 d . . .
H29A H 0.9492 0.1567 0.6905 0.084 Uiso 1 1 calc R . .
H29B H 0.8289 0.1429 0.6942 0.084 Uiso 1 1 calc R . .
C30 C 0.8631(7) 0.1367(2) 0.5462(5) 0.0721(19) Uani 1 1 d . . .
H30A H 0.9237 0.1248 0.5185 0.087 Uiso 1 1 calc R . .
H30B H 0.8006 0.1175 0.5228 0.087 Uiso 1 1 calc R . .
C31 C 0.8012(9) 0.2593(3) 0.4966(6) 0.099(3) Uani 1 1 d . . .
C32 C 0.8075(8) 0.2419(3) 0.3903(6) 0.091(3) Uani 1 1 d . . .
C33 C 0.8636(9) 0.2974(3) 0.5348(8) 0.130(4) Uani 1 1 d . . .
H33A H 0.8509 0.3046 0.6023 0.195 Uiso 1 1 calc R . .
H33B H 0.8425 0.3223 0.4894 0.195 Uiso 1 1 calc R . .
H33C H 0.9396 0.2911 0.5385 0.195 Uiso 1 1 calc R . .
C34 C 0.6798(9) 0.2654(4) 0.4995(8) 0.116(3) Uani 1 1 d . . .
H34A H 0.6401 0.2393 0.4717 0.174 Uiso 1 1 calc R . .
H34B H 0.6523 0.2912 0.4593 0.174 Uiso 1 1 calc R . .
H34C H 0.6713 0.2697 0.5695 0.174 Uiso 1 1 calc R . .
C35 C 0.9326(9) 0.2531(5) 0.3686(12) 0.191(7) Uani 1 1 d . . .
H35A H 0.986 0.2442 0.4275 0.286 Uiso 1 1 calc R . .
H35B H 0.9391 0.2847 0.3571 0.286 Uiso 1 1 calc R . .
H35C H 0.9443 0.2369 0.309 0.286 Uiso 1 1 calc R . .
C36 C 0.7216(8) 0.2547(3) 0.3001(6) 0.113(3) Uani 1 1 d . . .
H36A H 0.7383 0.2418 0.2385 0.169 Uiso 1 1 calc R . .
H36B H 0.719 0.2867 0.2936 0.169 Uiso 1 1 calc R . .
H36C H 0.6521 0.2438 0.3103 0.169 Uiso 1 1 calc R . .
N1 N 0.4476(4) -0.10560(17) 0.7273(3) 0.0541(12) Uani 1 1 d . . .
N2 N 0.4806(4) -0.09385(17) 0.8913(3) 0.0538(12) Uani 1 1 d . . .
N3 N 0.9582(4) 0.07832(18) 0.9777(3) 0.0532(12) Uani 1 1 d . . .
N4 N 0.9611(4) 0.08835(17) 0.8176(4) 0.0541(12) Uani 1 1 d . . .
O1 O 0.5978(4) -0.18645(19) 1.2556(5) 0.0931(17) Uani 1 1 d . . .
O2 O 0.7701(4) -0.1724(2) 1.2484(5) 0.103(2) Uani 1 1 d . . .
O3 O 0.8416(5) 0.22127(18) 0.5611(4) 0.0980(19) Uani 1 1 d . . .
O4 O 0.8041(5) 0.19369(18) 0.4007(4) 0.0898(16) Uani 1 1 d . . .
Cl1 Cl 0.73423(14) -0.12895(5) 0.79789(15) 0.0695(5) Uani 1 1 d . . .
Cl2 Cl 0.57630(12) 0.01206(5) 0.79668(12) 0.0526(4) Uani 1 1 d . . .
Cl3 Cl 0.68812(12) 0.11600(5) 0.87205(11) 0.0502(3) Uani 1 1 d . . .
Cl4 Cl 0.82778(13) -0.02090(5) 0.79614(14) 0.0636(4) Uani 1 1 d . . .
Pd1 Pd 0.65746(4) -0.058588(15) 0.79754(3) 0.04689(16) Uani 1 1 d . . .
Pd2 Pd 0.75536(4) 0.046635(15) 0.84081(3) 0.04668(16) Uani 1 1 d . . .
B1 B 0.6695(6) -0.1578(3) 1.2267(5) 0.0597(19) Uani 1 1 d . . .
B2 B 0.8364(7) 0.1845(3) 0.5024(6) 0.0621(19) Uani 1 1 d . . .



#----------------------------------------------------------------------------#
# MOLECULAR GEOMETRY #
#----------------------------------------------------------------------------#

_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
C1 C2 1.352(11) . ?
C1 C6 1.365(10) . ?
C1 N1 1.444(7) . ?
C2 C3 1.408(13) . ?
C2 H2 0.93 . ?
C3 C4 1.333(14) . ?
C3 H3 0.93 . ?
C4 C5 1.407(14) . ?
C4 H4 0.93 . ?
C5 C6 1.383(11) . ?
C5 H5 0.93 . ?
C6 H6 0.93 . ?
C7 N2 1.317(7) . ?
C7 N1 1.352(7) . ?
C7 Pd1 1.956(6) . ?
C8 C9 1.341(9) . ?
C8 N1 1.408(8) . ?
C8 H8 0.93 . ?
C9 N2 1.389(8) . ?
C9 H9 0.93 . ?
C10 N2 1.457(7) . ?
C10 C11 1.545(9) . ?
C10 H10A 0.97 . ?
C10 H10B 0.97 . ?
C11 C12 1.525(9) . ?
C11 H11A 0.97 . ?
C11 H11B 0.97 . ?
C12 B1 1.555(10) . ?
C12 H12A 0.97 . ?
C12 H12B 0.97 . ?
C13 C14 1.440(12) . ?
C13 O1 1.441(10) . ?
C13 C16 1.480(11) . ?
C13 C15 1.614(16) . ?
C14 C17 1.440(13) . ?
C14 O2 1.472(10) . ?
C14 C18 1.753(18) . ?
C15 H15A 0.96 . ?
C15 H15B 0.96 . ?
C15 H15C 0.96 . ?
C16 H16A 0.96 . ?
C16 H16B 0.96 . ?
C16 H16C 0.96 . ?
C17 H17A 0.96 . ?
C17 H17B 0.96 . ?
C17 H17C 0.96 . ?
C18 H18A 0.96 . ?
C18 H18B 0.96 . ?
C18 H18C 0.96 . ?
C19 C20 1.358(10) . ?
C19 C24 1.400(10) . ?
C19 N3 1.413(8) . ?
C20 C21 1.421(11) . ?
C20 H20 0.93 . ?
C21 C22 1.399(14) . ?
C21 H21 0.93 . ?
C22 C23 1.395(14) . ?
C22 H22 0.93 . ?
C23 C24 1.390(11) . ?
C23 H23 0.93 . ?
C24 H24 0.93 . ?
C25 C26 1.320(9) . ?
C25 N3 1.384(8) . ?
C25 H25 0.93 . ?
C26 N4 1.384(8) . ?
C26 H26 0.93 . ?
C27 N4 1.339(7) . ?
C27 N3 1.354(7) . ?
C27 Pd2 1.933(6) . ?
C28 N4 1.463(8) . ?
C28 C29 1.492(9) . ?
C28 H28A 0.97 . ?
C28 H28B 0.97 . ?
C29 C30 1.559(9) . ?
C29 H29A 0.97 . ?
C29 H29B 0.97 . ?
C30 B2 1.552(10) . ?
C30 H30A 0.97 . ?
C30 H30B 0.97 . ?
C31 C33 1.416(12) . ?
C31 O3 1.450(9) . ?
C31 C32 1.515(12) . ?
C31 C34 1.536(13) . ?
C32 O4 1.445(9) . ?
C32 C36 1.493(11) . ?
C32 C35 1.676(13) . ?
C33 H33A 0.96 . ?
C33 H33B 0.96 . ?
C33 H33C 0.96 . ?
C34 H34A 0.96 . ?
C34 H34B 0.96 . ?
C34 H34C 0.96 . ?
C35 H35A 0.96 . ?
C35 H35B 0.96 . ?
C35 H35C 0.96 . ?
C36 H36A 0.96 . ?
C36 H36B 0.96 . ?
C36 H36C 0.96 . ?
O1 B1 1.345(9) . ?
O2 B1 1.311(9) . ?
O3 B2 1.339(9) . ?
O4 B2 1.356(8) . ?
Cl1 Pd1 2.3081(16) . ?
Cl2 Pd1 2.3385(15) . ?
Cl2 Pd2 2.4314(15) . ?
Cl3 Pd2 2.3007(14) . ?
Cl4 Pd2 2.3312(16) . ?
Cl4 Pd1 2.4105(16) . ?

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 C1 C6 122.8(7) . . ?
C2 C1 N1 118.8(7) . . ?
C6 C1 N1 118.2(6) . . ?
C1 C2 C3 118.5(10) . . ?
C1 C2 H2 120.8 . . ?
C3 C2 H2 120.8 . . ?
C4 C3 C2 120.7(10) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 119.3(8) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C6 C5 C4 120.8(9) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C1 C6 C5 117.7(9) . . ?
C1 C6 H6 121.2 . . ?
C5 C6 H6 121.2 . . ?
N2 C7 N1 107.8(5) . . ?
N2 C7 Pd1 125.9(4) . . ?
N1 C7 Pd1 126.2(4) . . ?
C9 C8 N1 105.9(5) . . ?
C9 C8 H8 127.1 . . ?
N1 C8 H8 127.1 . . ?
C8 C9 N2 108.0(5) . . ?
C8 C9 H9 126 . . ?
N2 C9 H9 126 . . ?
N2 C10 C11 111.0(5) . . ?
N2 C10 H10A 109.4 . . ?
C11 C10 H10A 109.4 . . ?
N2 C10 H10B 109.4 . . ?
C11 C10 H10B 109.4 . . ?
H10A C10 H10B 108 . . ?
C12 C11 C10 112.3(5) . . ?
C12 C11 H11A 109.2 . . ?
C10 C11 H11A 109.2 . . ?
C12 C11 H11B 109.2 . . ?
C10 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
C11 C12 B1 109.5(6) . . ?
C11 C12 H12A 109.8 . . ?
B1 C12 H12A 109.8 . . ?
C11 C12 H12B 109.8 . . ?
B1 C12 H12B 109.8 . . ?
H12A C12 H12B 108.2 . . ?
C14 C13 O1 105.7(8) . . ?
C14 C13 C16 123.5(9) . . ?
O1 C13 C16 111.0(7) . . ?
C14 C13 C15 102.8(10) . . ?
O1 C13 C15 103.8(9) . . ?
C16 C13 C15 108.3(11) . . ?
C17 C14 C13 125.7(11) . . ?
C17 C14 O2 114.9(8) . . ?
C13 C14 O2 103.1(7) . . ?
C17 C14 C18 110.5(11) . . ?
C13 C14 C18 95.5(10) . . ?
O2 C14 C18 103.7(9) . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C24 119.3(7) . . ?
C20 C19 N3 121.8(6) . . ?
C24 C19 N3 118.8(6) . . ?
C19 C20 C21 120.8(8) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C22 C21 C20 119.9(10) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C23 C22 C21 118.7(9) . . ?
C23 C22 H22 120.7 . . ?
C21 C22 H22 120.7 . . ?
C24 C23 C22 120.5(9) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C23 C24 C19 120.8(9) . . ?
C23 C24 H24 119.6 . . ?
C19 C24 H24 119.6 . . ?
C26 C25 N3 107.2(6) . . ?
C26 C25 H25 126.4 . . ?
N3 C25 H25 126.4 . . ?
C25 C26 N4 107.4(6) . . ?
C25 C26 H26 126.3 . . ?
N4 C26 H26 126.3 . . ?
N4 C27 N3 105.6(5) . . ?
N4 C27 Pd2 125.7(4) . . ?
N3 C27 Pd2 128.6(4) . . ?
N4 C28 C29 112.0(5) . . ?
N4 C28 H28A 109.2 . . ?
C29 C28 H28A 109.2 . . ?
N4 C28 H28B 109.2 . . ?
C29 C28 H28B 109.2 . . ?
H28A C28 H28B 107.9 . . ?
C28 C29 C30 112.3(6) . . ?
C28 C29 H29A 109.2 . . ?
C30 C29 H29A 109.2 . . ?
C28 C29 H29B 109.2 . . ?
C30 C29 H29B 109.2 . . ?
H29A C29 H29B 107.9 . . ?
B2 C30 C29 113.8(6) . . ?
B2 C30 H30A 108.8 . . ?
C29 C30 H30A 108.8 . . ?
B2 C30 H30B 108.8 . . ?
C29 C30 H30B 108.8 . . ?
H30A C30 H30B 107.7 . . ?
C33 C31 O3 108.2(7) . . ?
C33 C31 C32 118.9(9) . . ?
O3 C31 C32 101.7(7) . . ?
C33 C31 C34 111.9(9) . . ?
O3 C31 C34 108.2(8) . . ?
C32 C31 C34 107.0(7) . . ?
O4 C32 C36 107.5(7) . . ?
O4 C32 C31 104.2(6) . . ?
C36 C32 C31 119.6(9) . . ?
O4 C32 C35 105.1(8) . . ?
C36 C32 C35 111.4(8) . . ?
C31 C32 C35 107.8(9) . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C32 C36 H36A 109.5 . . ?
C32 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C32 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C7 N1 C8 108.7(5) . . ?
C7 N1 C1 127.4(5) . . ?
C8 N1 C1 123.7(5) . . ?
C7 N2 C9 109.5(5) . . ?
C7 N2 C10 125.6(5) . . ?
C9 N2 C10 124.7(5) . . ?
C27 N3 C25 109.7(5) . . ?
C27 N3 C19 124.8(5) . . ?
C25 N3 C19 125.5(5) . . ?
C27 N4 C26 110.1(5) . . ?
C27 N4 C28 125.8(5) . . ?
C26 N4 C28 124.2(5) . . ?
B1 O1 C13 106.3(6) . . ?
B1 O2 C14 108.0(6) . . ?
B2 O3 C31 109.1(6) . . ?
B2 O4 C32 106.7(6) . . ?
Pd1 Cl2 Pd2 90.17(5) . . ?
Pd2 Cl4 Pd1 90.86(5) . . ?
C7 Pd1 Cl1 88.32(18) . . ?
C7 Pd1 Cl2 90.58(18) . . ?
Cl1 Pd1 Cl2 178.88(6) . . ?
C7 Pd1 Cl4 176.64(17) . . ?
Cl1 Pd1 Cl4 93.27(6) . . ?
Cl2 Pd1 Cl4 87.84(5) . . ?
C27 Pd2 Cl3 87.62(18) . . ?
C27 Pd2 Cl4 90.85(18) . . ?
Cl3 Pd2 Cl4 174.92(6) . . ?
C27 Pd2 Cl2 176.84(17) . . ?
Cl3 Pd2 Cl2 94.23(5) . . ?
Cl4 Pd2 Cl2 87.51(5) . . ?
O2 B1 O1 112.9(7) . . ?
O2 B1 C12 124.0(7) . . ?
O1 B1 C12 123.0(6) . . ?
O3 B2 O4 112.4(6) . . ?
O3 B2 C30 123.7(6) . . ?
O4 B2 C30 123.9(7) . . ?

# END of CIF


####################################################################### 
# 
# 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_mom48
_database_code_depnum_ccdc_archive 'CCDC 880506'
_audit_update_record             
;
2012-05-04 deposited with the CCDC.
2015-03-24 downloaded from the CCDC.
;
#TrackingRef '11107_web_deposit_cif_file_0_OlivierChuzel_1336150426.mom48.cif'


_audit_creation_date             2010-12-13T10:25:57-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
# CHEMICAL INFORMATION #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
?
;
_chemical_formula_moiety         'C16 H23 B1 Cl2 N4 O2 Pd1'
_chemical_formula_sum            'C16 H23 B Cl2 N4 O2 Pd'
_chemical_formula_weight         491.49
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
# UNIT CELL INFORMATION #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.9882(2)
_cell_length_b                   12.9376(2)
_cell_length_c                   12.4940(2)
_cell_angle_alpha                90
_cell_angle_beta                 75.801(1)
_cell_angle_gamma                90
_cell_volume                     2035.30(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    18035
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      28.71
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
# CRYSTAL INFORMATION #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             992
_exptl_special_details           
;
?
;

#----------------------------------------------------------------------------#
# ABSORPTION CORRECTION #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.192
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_absorpt_correction_T_min  0.699
_exptl_absorpt_correction_T_max  0.705

#----------------------------------------------------------------------------#
# DATA COLLECTION #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'Omega + Phi scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         none
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_unetI/netI     0.0591
_diffrn_reflns_number            18035
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.26
_diffrn_reflns_theta_max         28.71
_diffrn_reflns_theta_full        28.71
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_reflns_number_total             5170
_reflns_number_gt                3862
_reflns_threshold_expression     >2sigma(I)
_diffrn_reflns_reduction_process 
;
Scaled and merged with Sortav
R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;

#----------------------------------------------------------------------------#
# COMPUTER PROGRAMS USED #
#----------------------------------------------------------------------------#

_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
# STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
# REFINEMENT INFORMATION #
#----------------------------------------------------------------------------#

_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.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0672P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5170
_refine_ls_number_parameters     235
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.041
_refine_ls_wR_factor_ref         0.1172
_refine_ls_wR_factor_gt          0.1097
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.948
_refine_diff_density_min         -0.8
_refine_diff_density_rms         0.113

#----------------------------------------------------------------------------#
# ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 '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'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4025(2) 0.2035(3) 0.6460(3) 0.0616(8) Uani 1 1 d . . .
H1 H 0.4303 0.2024 0.7079 0.074 Uiso 1 1 calc R . .
C2 C 0.3863(3) 0.2957(3) 0.6001(4) 0.0739(10) Uani 1 1 d . . .
H2 H 0.4045 0.3577 0.6283 0.089 Uiso 1 1 calc R . .
C3 C 0.3422(3) 0.2940(3) 0.5109(4) 0.0755(11) Uani 1 1 d . . .
H3 H 0.3301 0.3566 0.4794 0.091 Uiso 1 1 calc R . .
C4 C 0.3378(2) 0.1220(2) 0.5147(3) 0.0488(7) Uani 1 1 d . . .
C5 C 0.2772(3) 0.0030(3) 0.3827(3) 0.0594(8) Uani 1 1 d . . .
H5 H 0.2551 0.0497 0.3364 0.071 Uiso 1 1 calc R . .
C6 C 0.2764(3) -0.0993(3) 0.3760(3) 0.0614(8) Uani 1 1 d . . .
H6 H 0.2525 -0.138 0.3242 0.074 Uiso 1 1 calc R . .
C7 C 0.3435(2) -0.0620(2) 0.5215(2) 0.0451(6) Uani 1 1 d . . .
C8 C 0.3291(2) -0.2512(2) 0.4794(2) 0.0498(6) Uani 1 1 d . . .
H8A H 0.389 -0.2621 0.5117 0.06 Uiso 1 1 calc R . .
H8B H 0.3443 -0.2864 0.4087 0.06 Uiso 1 1 calc R . .
C9 C 0.2309(2) -0.2983(2) 0.5540(3) 0.0514(7) Uani 1 1 d . . .
H9A H 0.1713 -0.2908 0.5207 0.062 Uiso 1 1 calc R . .
H9B H 0.2139 -0.2624 0.6244 0.062 Uiso 1 1 calc R . .
C10 C 0.2498(2) -0.4121(2) 0.5724(3) 0.0548(7) Uani 1 1 d . . .
H10A H 0.3044 -0.4172 0.6129 0.066 Uiso 1 1 calc R . .
H10B H 0.2775 -0.444 0.5009 0.066 Uiso 1 1 calc R . .
C11 C -0.0151(4) -0.5236(3) 0.7262(5) 0.0933(15) Uani 1 1 d . . .
C12 C 0.0540(3) -0.6169(3) 0.7076(5) 0.0921(14) Uani 1 1 d . . .
C13 C -0.0386(6) -0.4910(5) 0.8469(6) 0.137(3) Uani 1 1 d . . .
H13A H 0.0263 -0.4894 0.8706 0.205 Uiso 1 1 calc R . .
H13B H -0.0868 -0.5395 0.8912 0.205 Uiso 1 1 calc R . .
H13C H -0.0702 -0.4234 0.8549 0.205 Uiso 1 1 calc R . .
C14 C -0.1183(4) -0.5317(5) 0.6847(7) 0.124(2) Uani 1 1 d . . .
H14A H -0.1511 -0.4649 0.6882 0.187 Uiso 1 1 calc R . .
H14B H -0.1664 -0.5793 0.7305 0.187 Uiso 1 1 calc R . .
H14C H -0.1011 -0.5559 0.6098 0.187 Uiso 1 1 calc R . .
C15 C 0.0574(4) -0.6874(4) 0.7992(5) 0.1163(19) Uani 1 1 d . . .
H15A H 0.1193 -0.7305 0.7786 0.175 Uiso 1 1 calc R . .
H15B H -0.0051 -0.7299 0.8154 0.175 Uiso 1 1 calc R . .
H15C H 0.0602 -0.6478 0.8634 0.175 Uiso 1 1 calc R . .
C16 C 0.0370(5) -0.6789(5) 0.6037(5) 0.134(2) Uani 1 1 d . . .
H16A H 0.086 -0.7357 0.5882 0.201 Uiso 1 1 calc R . .
H16B H 0.0493 -0.6337 0.5408 0.201 Uiso 1 1 calc R . .
H16C H -0.0344 -0.7047 0.6191 0.201 Uiso 1 1 calc R . .
N1 N 0.37885(18) 0.11429(18) 0.6031(2) 0.0510(6) Uani 1 1 d . . .
N2 N 0.3161(2) 0.2067(2) 0.4673(3) 0.0647(7) Uani 1 1 d . . .
N3 N 0.3176(2) 0.02594(18) 0.4726(2) 0.0489(6) Uani 1 1 d . . .
N4 N 0.3179(2) -0.13861(18) 0.46109(19) 0.0483(5) Uani 1 1 d . . .
O1 O 0.0510(2) -0.4456(3) 0.6556(4) 0.1111(13) Uani 1 1 d . . .
O2 O 0.1612(2) -0.5697(2) 0.6761(3) 0.0948(10) Uani 1 1 d . . .
Cl1 Cl 0.46118(9) 0.01826(7) 0.80298(8) 0.0728(3) Uani 1 1 d . . .
Cl2 Cl 0.42201(8) -0.20258(6) 0.69170(7) 0.0654(2) Uani 1 1 d . . .
Pd1 Pd 0.400194(16) -0.034202(15) 0.650556(17) 0.04405(11) Uani 1 1 d . . .
B1 B 0.1518(3) -0.4759(2) 0.6353(3) 0.0526(8) Uani 1 1 d . . .



#----------------------------------------------------------------------------#
# MOLECULAR GEOMETRY #
#----------------------------------------------------------------------------#

_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
C1 N1 1.339(4) . ?
C1 C2 1.362(5) . ?
C1 H1 0.93 . ?
C2 C3 1.373(6) . ?
C2 H2 0.93 . ?
C3 N2 1.333(5) . ?
C3 H3 0.93 . ?
C4 N2 1.308(4) . ?
C4 N1 1.343(4) . ?
C4 N3 1.399(4) . ?
C5 C6 1.326(5) . ?
C5 N3 1.384(4) . ?
C5 H5 0.93 . ?
C6 N4 1.400(4) . ?
C6 H6 0.93 . ?
C7 N4 1.336(4) . ?
C7 N3 1.372(4) . ?
C7 Pd1 1.963(3) . ?
C8 N4 1.487(4) . ?
C8 C9 1.511(4) . ?
C8 H8A 0.97 . ?
C8 H8B 0.97 . ?
C9 C10 1.518(4) . ?
C9 H9A 0.97 . ?
C9 H9B 0.97 . ?
C10 B1 1.558(5) . ?
C10 H10A 0.97 . ?
C10 H10B 0.97 . ?
C11 O1 1.471(5) . ?
C11 C12 1.488(7) . ?
C11 C13 1.523(9) . ?
C11 C14 1.554(7) . ?
C12 C15 1.473(6) . ?
C12 O2 1.482(5) . ?
C12 C16 1.586(7) . ?
C13 H13A 0.96 . ?
C13 H13B 0.96 . ?
C13 H13C 0.96 . ?
C14 H14A 0.96 . ?
C14 H14B 0.96 . ?
C14 H14C 0.96 . ?
C15 H15A 0.96 . ?
C15 H15B 0.96 . ?
C15 H15C 0.96 . ?
C16 H16A 0.96 . ?
C16 H16B 0.96 . ?
C16 H16C 0.96 . ?
N1 Pd1 2.049(2) . ?
O1 B1 1.331(5) . ?
O2 B1 1.334(5) . ?
Cl1 Pd1 2.3355(9) . ?
Cl2 Pd1 2.2719(8) . ?

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
N1 C1 C2 120.8(3) . . ?
N1 C1 H1 119.6 . . ?
C2 C1 H1 119.6 . . ?
C1 C2 C3 117.8(3) . . ?
C1 C2 H2 121.1 . . ?
C3 C2 H2 121.1 . . ?
N2 C3 C2 122.9(3) . . ?
N2 C3 H3 118.6 . . ?
C2 C3 H3 118.6 . . ?
N2 C4 N1 127.4(3) . . ?
N2 C4 N3 119.6(3) . . ?
N1 C4 N3 113.0(2) . . ?
C6 C5 N3 106.0(3) . . ?
C6 C5 H5 127 . . ?
N3 C5 H5 127 . . ?
C5 C6 N4 107.7(3) . . ?
C5 C6 H6 126.2 . . ?
N4 C6 H6 126.2 . . ?
N4 C7 N3 104.0(3) . . ?
N4 C7 Pd1 142.7(2) . . ?
N3 C7 Pd1 113.3(2) . . ?
N4 C8 C9 113.0(2) . . ?
N4 C8 H8A 109 . . ?
C9 C8 H8A 109 . . ?
N4 C8 H8B 109 . . ?
C9 C8 H8B 109 . . ?
H8A C8 H8B 107.8 . . ?
C8 C9 C10 109.9(2) . . ?
C8 C9 H9A 109.7 . . ?
C10 C9 H9A 109.7 . . ?
C8 C9 H9B 109.7 . . ?
C10 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
C9 C10 B1 116.6(3) . . ?
C9 C10 H10A 108.1 . . ?
B1 C10 H10A 108.1 . . ?
C9 C10 H10B 108.1 . . ?
B1 C10 H10B 108.1 . . ?
H10A C10 H10B 107.3 . . ?
O1 C11 C12 102.8(4) . . ?
O1 C11 C13 110.4(5) . . ?
C12 C11 C13 110.3(5) . . ?
O1 C11 C14 105.7(4) . . ?
C12 C11 C14 115.5(5) . . ?
C13 C11 C14 111.6(5) . . ?
C15 C12 O2 104.9(4) . . ?
C15 C12 C11 120.8(5) . . ?
O2 C12 C11 101.5(3) . . ?
C15 C12 C16 111.1(5) . . ?
O2 C12 C16 107.5(4) . . ?
C11 C12 C16 109.7(5) . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C1 N1 C4 116.2(3) . . ?
C1 N1 Pd1 129.1(2) . . ?
C4 N1 Pd1 114.66(18) . . ?
C4 N2 C3 114.9(3) . . ?
C7 N3 C5 111.5(3) . . ?
C7 N3 C4 118.8(3) . . ?
C5 N3 C4 129.7(3) . . ?
C7 N4 C6 110.8(3) . . ?
C7 N4 C8 126.3(2) . . ?
C6 N4 C8 122.9(3) . . ?
B1 O1 C11 108.4(3) . . ?
B1 O2 C12 108.0(3) . . ?
C7 Pd1 N1 80.20(11) . . ?
C7 Pd1 Cl2 95.89(9) . . ?
N1 Pd1 Cl2 176.00(8) . . ?
C7 Pd1 Cl1 173.48(9) . . ?
N1 Pd1 Cl1 93.47(8) . . ?
Cl2 Pd1 Cl1 90.46(3) . . ?
O1 B1 O2 111.9(3) . . ?
O1 B1 C10 125.7(3) . . ?
O2 B1 C10 122.3(3) . . ?

# END of CIF


####################################################################### 
# 
# 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_mom94abs
_database_code_depnum_ccdc_archive 'CCDC 880508'
_audit_update_record             
;
2012-05-04 deposited with the CCDC.
2015-03-24 downloaded from the CCDC.
;
#TrackingRef '11109_web_deposit_cif_file_0_OlivierChuzel_1336150880.mom94.cif'


_audit_creation_date             2011-02-11T10:31:32-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
# CHEMICAL INFORMATION #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
?
;
_chemical_formula_moiety         'C26 H37 B1 Cl1 N2 O2 Rh1'
_chemical_formula_sum            'C26 H37 B Cl N2 O2 Rh'
_chemical_formula_weight         558.75
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
# UNIT CELL INFORMATION #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.9764(2)
_cell_length_b                   12.3976(3)
_cell_length_c                   12.8407(3)
_cell_angle_alpha                62.448(1)
_cell_angle_beta                 76.060(1)
_cell_angle_gamma                71.989(1)
_cell_volume                     1330.01(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    17867
_cell_measurement_theta_min      2.16
_cell_measurement_theta_max      28.69
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
# CRYSTAL INFORMATION #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             580
_exptl_special_details           
;
?
;

#----------------------------------------------------------------------------#
# ABSORPTION CORRECTION #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.767
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_absorpt_correction_T_min  0.845
_exptl_absorpt_correction_T_max  0.848

#----------------------------------------------------------------------------#
# DATA COLLECTION #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'Omega + Phi scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         none
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_unetI/netI     0.0641
_diffrn_reflns_number            17867
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.16
_diffrn_reflns_theta_max         28.69
_diffrn_reflns_theta_full        28.69
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.953
_reflns_number_total             6553
_reflns_number_gt                5007
_reflns_threshold_expression     >2sigma(I)
_diffrn_reflns_reduction_process 
;
Scaled and merged with Sortav
R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;

#----------------------------------------------------------------------------#
# COMPUTER PROGRAMS USED #
#----------------------------------------------------------------------------#

_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
# STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
# REFINEMENT INFORMATION #
#----------------------------------------------------------------------------#

_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.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0507P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6553
_refine_ls_number_parameters     352
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0384
_refine_ls_wR_factor_ref         0.1003
_refine_ls_wR_factor_gt          0.0923
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.736
_refine_diff_density_min         -0.636
_refine_diff_density_rms         0.073

#----------------------------------------------------------------------------#
# ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 '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'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2923(3) 0.0705(2) 0.1403(2) 0.0389(5) Uani 1 1 d . . .
C2 C 0.5066(3) 0.1134(3) 0.0496(3) 0.0526(7) Uani 1 1 d . . .
H2 H 0.5764 0.1488 -0.008 0.063 Uiso 1 1 calc R . .
C3 C 0.5238(3) 0.0277(3) 0.1590(3) 0.0539(7) Uani 1 1 d . . .
H3 H 0.6086 -0.0091 0.1926 0.065 Uiso 1 1 calc R . .
C4 C 0.3004(3) 0.2299(2) -0.0679(2) 0.0434(6) Uani 1 1 d . . .
C5 C 0.2045(3) 0.2021(3) -0.1080(2) 0.0476(6) Uani 1 1 d . . .
H5 H 0.1808 0.1248 -0.0671 0.057 Uiso 1 1 calc R . .
C6 C 0.1440(3) 0.2900(3) -0.2095(3) 0.0601(8) Uani 1 1 d . . .
H6 H 0.0788 0.2723 -0.2367 0.072 Uiso 1 1 calc R . .
C7 C 0.1805(4) 0.4044(3) -0.2705(3) 0.0709(10) Uani 1 1 d . . .
H7 H 0.1402 0.4633 -0.339 0.085 Uiso 1 1 calc R . .
C8 C 0.2753(4) 0.4308(3) -0.2304(3) 0.0703(10) Uani 1 1 d . . .
H8 H 0.2994 0.5079 -0.2721 0.084 Uiso 1 1 calc R . .
C9 C 0.3365(3) 0.3443(3) -0.1282(3) 0.0574(7) Uani 1 1 d . . .
H9 H 0.4007 0.3631 -0.1007 0.069 Uiso 1 1 calc R . .
C10 C 0.3685(3) -0.0918(3) 0.3347(2) 0.0470(6) Uani 1 1 d . . .
H10A H 0.2678 -0.0776 0.362 0.056 Uiso 1 1 calc R . .
H10B H 0.4169 -0.0835 0.3867 0.056 Uiso 1 1 calc R . .
C11 C 0.4211(3) -0.2226(3) 0.3416(2) 0.0527(7) Uani 1 1 d . . .
H11A H 0.52 -0.2348 0.3088 0.063 Uiso 1 1 calc R . .
H11B H 0.3674 -0.2331 0.2945 0.063 Uiso 1 1 calc R . .
C12 C 0.4062(3) -0.3206(3) 0.4689(3) 0.0543(7) Uani 1 1 d . . .
H12A H 0.4167 -0.4006 0.4678 0.065 Uiso 1 1 calc R . .
H12B H 0.3111 -0.2983 0.5056 0.065 Uiso 1 1 calc R . .
C13A C 0.7292(8) -0.3850(10) 0.6084(7) 0.0680(19) Uani 0.5 1 d P A 1
C14A C 0.6153(11) -0.3368(13) 0.6864(10) 0.079(3) Uani 0.5 1 d P A 1
C15A C 0.769(3) -0.530(2) 0.658(2) 0.126(8) Uani 0.5 1 d P A 1
H15A H 0.8421 -0.5554 0.6048 0.189 Uiso 0.5 1 calc PR A 1
H15B H 0.6868 -0.5595 0.6672 0.189 Uiso 0.5 1 calc PR A 1
H15C H 0.8027 -0.5644 0.7339 0.189 Uiso 0.5 1 calc PR A 1
C15B C 0.844(2) -0.3056(19) 0.5537(18) 0.067(3) Uani 0.5 1 d P A 1
H15D H 0.7982 -0.2186 0.5293 0.1 Uiso 0.5 1 calc PR A 1
H15E H 0.8984 -0.3193 0.4865 0.1 Uiso 0.5 1 calc PR A 1
H15F H 0.9056 -0.3302 0.6117 0.1 Uiso 0.5 1 calc PR A 1
C17A C 0.605(2) -0.203(2) 0.656(2) 0.130(11) Uani 0.5 1 d P A 1
H17A H 0.5305 -0.1766 0.7081 0.196 Uiso 0.5 1 calc PR A 1
H17B H 0.5851 -0.1527 0.5758 0.196 Uiso 0.5 1 calc PR A 1
H17C H 0.6936 -0.1946 0.6652 0.196 Uiso 0.5 1 calc PR A 1
C17B C 0.631(3) -0.440(3) 0.823(2) 0.165(13) Uani 0.5 1 d P A 1
H17D H 0.6379 -0.5216 0.8288 0.247 Uiso 0.5 1 calc PR A 1
H17E H 0.5499 -0.4194 0.8739 0.247 Uiso 0.5 1 calc PR A 1
H17F H 0.7154 -0.4402 0.8469 0.247 Uiso 0.5 1 calc PR A 1
C13B C 0.6962(7) -0.2985(7) 0.5983(6) 0.0533(15) Uani 0.5 1 d P A 2
C14B C 0.6465(13) -0.4116(9) 0.6990(10) 0.073(3) Uani 0.5 1 d P A 2
C16A C 0.638(2) -0.175(2) 0.607(2) 0.119(8) Uani 0.5 1 d P A 2
H16A H 0.6779 -0.1121 0.5392 0.179 Uiso 0.5 1 calc PR A 2
H16B H 0.6622 -0.1819 0.6775 0.179 Uiso 0.5 1 calc PR A 2
H16C H 0.5367 -0.1533 0.6082 0.179 Uiso 0.5 1 calc PR A 2
C16B C 0.868(3) -0.342(2) 0.576(2) 0.095(7) Uani 0.5 1 d P A 2
H16D H 0.8937 -0.4223 0.5746 0.142 Uiso 0.5 1 calc PR A 2
H16E H 0.9093 -0.346 0.6384 0.142 Uiso 0.5 1 calc PR A 2
H16F H 0.9022 -0.2819 0.5016 0.142 Uiso 0.5 1 calc PR A 2
C18A C 0.743(3) -0.533(2) 0.7111(18) 0.121(8) Uani 0.5 1 d P A 2
H18A H 0.7045 -0.5991 0.7755 0.182 Uiso 0.5 1 calc PR A 2
H18B H 0.834 -0.5358 0.7263 0.182 Uiso 0.5 1 calc PR A 2
H18C H 0.7534 -0.5422 0.6392 0.182 Uiso 0.5 1 calc PR A 2
C18B C 0.610(2) -0.387(3) 0.8127(16) 0.112(9) Uani 0.5 1 d P A 2
H18D H 0.5776 -0.4563 0.8782 0.168 Uiso 0.5 1 calc PR A 2
H18E H 0.537 -0.312 0.8 0.168 Uiso 0.5 1 calc PR A 2
H18F H 0.6934 -0.3778 0.8298 0.168 Uiso 0.5 1 calc PR A 2
C19 C 0.0272(3) 0.2607(3) 0.1378(3) 0.0586(8) Uani 1 1 d . . .
H19 H 0.1143 0.2686 0.0918 0.07 Uiso 1 1 calc R . .
C20 C -0.1041(4) 0.3265(4) 0.0745(4) 0.0827(11) Uani 1 1 d . . .
H20A H -0.1538 0.3967 0.094 0.099 Uiso 1 1 calc R . .
H20B H -0.0749 0.3599 -0.01 0.099 Uiso 1 1 calc R . .
C21 C -0.2044(4) 0.2482(5) 0.1021(4) 0.0975(14) Uani 1 1 d . . .
H21A H -0.2478 0.2754 0.0314 0.117 Uiso 1 1 calc R . .
H21B H -0.2792 0.2625 0.1616 0.117 Uiso 1 1 calc R . .
C22 C -0.1408(3) 0.1107(4) 0.1459(3) 0.0642(9) Uani 1 1 d . . .
H22 H -0.1094 0.0762 0.0911 0.077 Uiso 1 1 calc R . .
C23 C -0.1267(3) 0.0333(4) 0.2622(3) 0.0656(9) Uani 1 1 d . . .
H23 H -0.0901 -0.0514 0.2811 0.079 Uiso 1 1 calc R . .
C24 C -0.1648(5) 0.0718(5) 0.3636(4) 0.0945(14) Uani 1 1 d . . .
H24A H -0.2672 0.0983 0.3763 0.113 Uiso 1 1 calc R . .
H24B H -0.1344 -0.0009 0.4348 0.113 Uiso 1 1 calc R . .
C25 C -0.1022(4) 0.1729(4) 0.3466(3) 0.0836(12) Uani 1 1 d . . .
H25A H -0.0789 0.1567 0.4224 0.1 Uiso 1 1 calc R . .
H25B H -0.1735 0.2508 0.3212 0.1 Uiso 1 1 calc R . .
C26 C 0.0291(3) 0.1896(3) 0.2585(3) 0.0589(8) Uani 1 1 d . . .
H26 H 0.1168 0.1497 0.2871 0.071 Uiso 1 1 calc R . .
N1 N 0.3923(2) 0.0028(2) 0.21431(18) 0.0431(5) Uani 1 1 d . . .
N2 N 0.3634(2) 0.1401(2) 0.03763(19) 0.0416(5) Uani 1 1 d . . .
O1 O 0.6420(3) -0.3099(5) 0.5028(2) 0.1377(17) Uani 1 1 d . . .
O2 O 0.4961(3) -0.3717(4) 0.6625(2) 0.1123(13) Uani 1 1 d . . .
Cl1 Cl 0.14461(8) -0.11881(7) 0.14646(7) 0.05561(18) Uani 1 1 d . . .
Rh1 Rh 0.083067(19) 0.069559(19) 0.173224(16) 0.03929(9) Uani 1 1 d . . .
B1 B 0.5160(4) -0.3363(3) 0.5472(3) 0.0487(7) Uani 1 1 d . A .



#----------------------------------------------------------------------------#
# MOLECULAR GEOMETRY #
#----------------------------------------------------------------------------#

_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
C1 N1 1.344(3) . ?
C1 N2 1.364(3) . ?
C1 Rh1 2.030(2) . ?
C2 C3 1.325(4) . ?
C2 N2 1.393(3) . ?
C2 H2 0.93 . ?
C3 N1 1.385(3) . ?
C3 H3 0.93 . ?
C4 C5 1.380(4) . ?
C4 C9 1.381(4) . ?
C4 N2 1.432(3) . ?
C5 C6 1.381(4) . ?
C5 H5 0.93 . ?
C6 C7 1.382(5) . ?
C6 H6 0.93 . ?
C7 C8 1.359(5) . ?
C7 H7 0.93 . ?
C8 C9 1.387(5) . ?
C8 H8 0.93 . ?
C9 H9 0.93 . ?
C10 N1 1.463(3) . ?
C10 C11 1.509(4) . ?
C10 H10A 0.97 . ?
C10 H10B 0.97 . ?
C11 C12 1.526(4) . ?
C11 H11A 0.97 . ?
C11 H11B 0.97 . ?
C12 B1 1.571(4) . ?
C12 H12A 0.97 . ?
C12 H12B 0.97 . ?
C13A C14A 1.495(13) . ?
C13A O1 1.537(8) . ?
C13A C15A 1.55(2) . ?
C13A C15B 1.56(3) . ?
C14A C17A 1.49(2) . ?
C14A O2 1.520(10) . ?
C14A C17B 1.64(3) . ?
C15A H15A 0.96 . ?
C15A H15B 0.96 . ?
C15A H15C 0.96 . ?
C15B H15D 0.96 . ?
C15B H15E 0.96 . ?
C15B H15F 0.96 . ?
C17A H17A 0.96 . ?
C17A H17B 0.96 . ?
C17A H17C 0.96 . ?
C17B H17D 0.96 . ?
C17B H17E 0.96 . ?
C17B H17F 0.96 . ?
C13B C16A 1.50(2) . ?
C13B C14B 1.526(12) . ?
C13B O1 1.532(7) . ?
C13B C16B 1.63(2) . ?
C14B C18A 1.47(3) . ?
C14B O2 1.542(11) . ?
C14B C18B 1.56(2) . ?
C16A H16A 0.96 . ?
C16A H16B 0.96 . ?
C16A H16C 0.96 . ?
C16B H16D 0.96 . ?
C16B H16E 0.96 . ?
C16B H16F 0.96 . ?
C18A H18A 0.96 . ?
C18A H18B 0.96 . ?
C18A H18C 0.96 . ?
C18B H18D 0.96 . ?
C18B H18E 0.96 . ?
C18B H18F 0.96 . ?
C19 C26 1.386(5) . ?
C19 C20 1.511(5) . ?
C19 Rh1 2.107(3) . ?
C19 H19 0.93 . ?
C20 C21 1.476(6) . ?
C20 H20A 0.97 . ?
C20 H20B 0.97 . ?
C21 C22 1.497(6) . ?
C21 H21A 0.97 . ?
C21 H21B 0.97 . ?
C22 C23 1.365(5) . ?
C22 Rh1 2.209(3) . ?
C22 H22 0.93 . ?
C23 C24 1.513(5) . ?
C23 Rh1 2.201(3) . ?
C23 H23 0.93 . ?
C24 C25 1.474(6) . ?
C24 H24A 0.97 . ?
C24 H24B 0.97 . ?
C25 C26 1.508(5) . ?
C25 H25A 0.97 . ?
C25 H25B 0.97 . ?
C26 Rh1 2.106(3) . ?
C26 H26 0.93 . ?
O1 B1 1.322(4) . ?
O2 B1 1.317(4) . ?
Cl1 Rh1 2.3881(8) . ?

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
N1 C1 N2 104.2(2) . . ?
N1 C1 Rh1 127.97(19) . . ?
N2 C1 Rh1 127.79(19) . . ?
C3 C2 N2 106.6(2) . . ?
C3 C2 H2 126.7 . . ?
N2 C2 H2 126.7 . . ?
C2 C3 N1 107.4(2) . . ?
C2 C3 H3 126.3 . . ?
N1 C3 H3 126.3 . . ?
C5 C4 C9 120.7(3) . . ?
C5 C4 N2 120.2(2) . . ?
C9 C4 N2 119.1(3) . . ?
C4 C5 C6 119.5(3) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C5 C6 C7 120.0(3) . . ?
C5 C6 H6 120 . . ?
C7 C6 H6 120 . . ?
C8 C7 C6 120.1(3) . . ?
C8 C7 H7 120 . . ?
C6 C7 H7 120 . . ?
C7 C8 C9 120.9(3) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 H8 119.5 . . ?
C4 C9 C8 118.8(3) . . ?
C4 C9 H9 120.6 . . ?
C8 C9 H9 120.6 . . ?
N1 C10 C11 112.0(2) . . ?
N1 C10 H10A 109.2 . . ?
C11 C10 H10A 109.2 . . ?
N1 C10 H10B 109.2 . . ?
C11 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
C10 C11 C12 111.5(2) . . ?
C10 C11 H11A 109.3 . . ?
C12 C11 H11A 109.3 . . ?
C10 C11 H11B 109.3 . . ?
C12 C11 H11B 109.3 . . ?
H11A C11 H11B 108 . . ?
C11 C12 B1 114.6(3) . . ?
C11 C12 H12A 108.6 . . ?
B1 C12 H12A 108.6 . . ?
C11 C12 H12B 108.6 . . ?
B1 C12 H12B 108.6 . . ?
H12A C12 H12B 107.6 . . ?
C14A C13A O1 92.1(6) . . ?
C14A C13A C15A 113.1(14) . . ?
O1 C13A C15A 118.8(8) . . ?
C14A C13A C15B 110.6(10) . . ?
O1 C13A C15B 95.0(8) . . ?
C15A C13A C15B 122.2(14) . . ?
C17A C14A C13A 112.6(13) . . ?
C17A C14A O2 119.4(12) . . ?
C13A C14A O2 95.8(6) . . ?
C17A C14A C17B 118.9(16) . . ?
C13A C14A C17B 107.6(14) . . ?
O2 C14A C17B 99.5(14) . . ?
C13A C15A H15A 109.5 . . ?
C13A C15A H15B 109.5 . . ?
H15A C15A H15B 109.5 . . ?
C13A C15A H15C 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
C13A C15B H15D 109.5 . . ?
C13A C15B H15E 109.5 . . ?
H15D C15B H15E 109.5 . . ?
C13A C15B H15F 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
C14A C17A H17A 109.5 . . ?
C14A C17A H17B 109.5 . . ?
H17A C17A H17B 109.5 . . ?
C14A C17A H17C 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C14A C17B H17D 109.5 . . ?
C14A C17B H17E 109.5 . . ?
H17D C17B H17E 109.5 . . ?
C14A C17B H17F 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
C16A C13B C14B 117.2(13) . . ?
C16A C13B O1 115.2(10) . . ?
C14B C13B O1 94.2(6) . . ?
C16A C13B C16B 116.4(14) . . ?
C14B C13B C16B 106.3(11) . . ?
O1 C13B C16B 104.7(11) . . ?
C18A C14B C13B 114.3(15) . . ?
C18A C14B O2 122.5(12) . . ?
C13B C14B O2 95.1(5) . . ?
C18A C14B C18B 115.4(12) . . ?
C13B C14B C18B 107.0(13) . . ?
O2 C14B C18B 99.6(11) . . ?
C13B C16A H16A 109.5 . . ?
C13B C16A H16B 109.5 . . ?
H16A C16A H16B 109.5 . . ?
C13B C16A H16C 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C13B C16B H16D 109.5 . . ?
C13B C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
C13B C16B H16F 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
C14B C18A H18A 109.5 . . ?
C14B C18A H18B 109.5 . . ?
H18A C18A H18B 109.5 . . ?
C14B C18A H18C 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C14B C18B H18D 109.5 . . ?
C14B C18B H18E 109.5 . . ?
H18D C18B H18E 109.5 . . ?
C14B C18B H18F 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C26 C19 C20 125.6(3) . . ?
C26 C19 Rh1 70.72(18) . . ?
C20 C19 Rh1 110.6(2) . . ?
C26 C19 H19 117.2 . . ?
C20 C19 H19 117.2 . . ?
Rh1 C19 H19 88.6 . . ?
C21 C20 C19 115.3(3) . . ?
C21 C20 H20A 108.4 . . ?
C19 C20 H20A 108.4 . . ?
C21 C20 H20B 108.4 . . ?
C19 C20 H20B 108.4 . . ?
H20A C20 H20B 107.5 . . ?
C20 C21 C22 115.3(3) . . ?
C20 C21 H21A 108.4 . . ?
C22 C21 H21A 108.4 . . ?
C20 C21 H21B 108.4 . . ?
C22 C21 H21B 108.4 . . ?
H21A C21 H21B 107.5 . . ?
C23 C22 C21 123.3(4) . . ?
C23 C22 Rh1 71.62(18) . . ?
C21 C22 Rh1 110.4(2) . . ?
C23 C22 H22 118.4 . . ?
C21 C22 H22 118.4 . . ?
Rh1 C22 H22 88 . . ?
C22 C23 C24 126.5(4) . . ?
C22 C23 Rh1 72.30(17) . . ?
C24 C23 Rh1 108.1(2) . . ?
C22 C23 H23 116.8 . . ?
C24 C23 H23 116.8 . . ?
Rh1 C23 H23 89.6 . . ?
C25 C24 C23 115.0(3) . . ?
C25 C24 H24A 108.5 . . ?
C23 C24 H24A 108.5 . . ?
C25 C24 H24B 108.5 . . ?
C23 C24 H24B 108.5 . . ?
H24A C24 H24B 107.5 . . ?
C24 C25 C26 115.5(3) . . ?
C24 C25 H25A 108.4 . . ?
C26 C25 H25A 108.4 . . ?
C24 C25 H25B 108.4 . . ?
C26 C25 H25B 108.4 . . ?
H25A C25 H25B 107.5 . . ?
C19 C26 C25 124.2(3) . . ?
C19 C26 Rh1 70.86(17) . . ?
C25 C26 Rh1 113.1(2) . . ?
C19 C26 H26 117.9 . . ?
C25 C26 H26 117.9 . . ?
Rh1 C26 H26 86 . . ?
C1 N1 C3 111.1(2) . . ?
C1 N1 C10 124.7(2) . . ?
C3 N1 C10 124.1(2) . . ?
C1 N2 C2 110.6(2) . . ?
C1 N2 C4 125.2(2) . . ?
C2 N2 C4 124.2(2) . . ?
B1 O1 C13B 106.7(4) . . ?
B1 O1 C13A 103.8(4) . . ?
C13B O1 C13A 37.0(3) . . ?
B1 O2 C14A 104.0(5) . . ?
B1 O2 C14B 104.8(5) . . ?
C14A O2 C14B 31.5(4) . . ?
C1 Rh1 C26 93.90(11) . . ?
C1 Rh1 C19 90.70(11) . . ?
C26 Rh1 C19 38.42(13) . . ?
C1 Rh1 C23 163.04(13) . . ?
C26 Rh1 C23 81.54(13) . . ?
C19 Rh1 C23 95.59(13) . . ?
C1 Rh1 C22 160.88(12) . . ?
C26 Rh1 C22 90.77(13) . . ?
C19 Rh1 C22 81.51(14) . . ?
C23 Rh1 C22 36.07(13) . . ?
C1 Rh1 Cl1 88.66(7) . . ?
C26 Rh1 Cl1 159.99(10) . . ?
C19 Rh1 Cl1 161.54(9) . . ?
C23 Rh1 Cl1 90.27(10) . . ?
C22 Rh1 Cl1 93.26(10) . . ?
O2 B1 O1 110.6(3) . . ?
O2 B1 C12 126.3(3) . . ?
O1 B1 C12 123.0(3) . . ?

# END of CIF


####################################################################### 
# 
# 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_mom100
_database_code_depnum_ccdc_archive 'CCDC 1023303'
_audit_update_record             
;
2014-09-08 deposited with the CCDC.
2015-03-24 downloaded from the CCDC.
;

_audit_creation_date             2011-02-21T11:08:22-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
chloro(1-phenyl-3-(3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl)-1H-imidazol-3-ium-2-yl)aurate(I)
_chemical_formula_moiety         'C18 H25 Au1 B1 Cl1 N2 O2'
_chemical_formula_sum            'C18 H25 Au B Cl N2 O2'
_chemical_formula_weight         544.63
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_as_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                   32.5490(6)
_cell_length_b                   9.5091(2)
_cell_length_c                   13.6925(2)
_cell_angle_alpha                90
_cell_angle_beta                 99.475(2)
_cell_angle_gamma                90
_cell_volume                     4180.17(13)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    20114
_cell_measurement_theta_min      2.64
_cell_measurement_theta_max      28.68
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            White
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_crystal_density_diffrn    1.731
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2112
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    7.179
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_absorpt_correction_T_min  0.4469
_exptl_absorpt_correction_T_max  0.5186

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'Omega + Phi scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         none
_diffrn_reflns_av_R_equivalents  0.067
_diffrn_reflns_av_unetI/netI     0.0683
_diffrn_reflns_number            20114
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.64
_diffrn_reflns_theta_max         28.68
_diffrn_reflns_theta_full        28.68
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_reflns_number_total             5215
_reflns_number_gt                3606
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_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.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0639P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5215
_refine_ls_number_parameters     226
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.078
_refine_ls_R_factor_gt           0.0453
_refine_ls_wR_factor_ref         0.1205
_refine_ls_wR_factor_gt          0.1101
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_restrained_S_all      0.998
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.369
_refine_diff_density_min         -1.211
_refine_diff_density_rms         0.142

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.0796(2) 0.3928(7) 0.8096(5) 0.0483(15) Uani 1 1 d . . .
C2 C 0.0857(2) 0.2119(7) 0.9157(5) 0.0563(17) Uani 1 1 d . . .
H2 H 0.0915 0.1608 0.9742 0.068 Uiso 1 1 calc R . .
C3 C 0.0726(2) 0.1585(8) 0.8239(5) 0.0604(18) Uani 1 1 d . . .
H3 H 0.0667 0.0651 0.8071 0.072 Uiso 1 1 calc R . .
C4 C 0.0569(2) 0.2589(7) 0.6537(4) 0.0498(15) Uani 1 1 d . . .
C5 C 0.0224(2) 0.3302(9) 0.6078(5) 0.0622(18) Uani 1 1 d . . .
H5 H 0.0074 0.3887 0.6436 0.075 Uiso 1 1 calc R . .
C6 C 0.0105(3) 0.3128(11) 0.5074(5) 0.080(3) Uani 1 1 d . . .
H6 H -0.0128 0.3596 0.4744 0.096 Uiso 1 1 calc R . .
C7 C 0.0330(3) 0.2262(9) 0.4558(6) 0.074(2) Uani 1 1 d . . .
H7 H 0.0242 0.2123 0.3884 0.089 Uiso 1 1 calc R . .
C8 C 0.0674(3) 0.1613(9) 0.5013(6) 0.079(2) Uani 1 1 d . . .
H8 H 0.0827 0.1057 0.4644 0.095 Uiso 1 1 calc R . .
C9 C 0.0807(3) 0.1752(8) 0.6029(6) 0.067(2) Uani 1 1 d . . .
H9 H 0.1046 0.1301 0.6348 0.081 Uiso 1 1 calc R . .
C10 C 0.1046(2) 0.4509(8) 0.9882(5) 0.0558(17) Uani 1 1 d . . .
H10A H 0.0928 0.4249 1.0462 0.067 Uiso 1 1 calc R . .
H10B H 0.0958 0.5462 0.97 0.067 Uiso 1 1 calc R . .
C11 C 0.1517(2) 0.4463(9) 1.0133(6) 0.066(2) Uani 1 1 d . . .
H11A H 0.1603 0.3509 1.0316 0.08 Uiso 1 1 calc R . .
H11B H 0.1634 0.471 0.9547 0.08 Uiso 1 1 calc R . .
C12 C 0.1691(2) 0.5435(10) 1.0959(6) 0.071(2) Uani 1 1 d . . .
H12A H 0.1589 0.5142 1.1554 0.085 Uiso 1 1 calc R . .
H12B H 0.1586 0.6375 1.0795 0.085 Uiso 1 1 calc R . .
C13 C 0.2825(3) 0.6239(17) 1.1771(11) 0.122(4) Uani 1 1 d . . .
C14 C 0.2848(3) 0.4814(19) 1.1283(11) 0.133(5) Uani 1 1 d . . .
C15 C 0.3012(5) 0.751(2) 1.1476(16) 0.204(9) Uani 1 1 d . . .
H15A H 0.2957 0.827 1.1899 0.305 Uiso 1 1 calc R . .
H15B H 0.2895 0.7731 1.0803 0.305 Uiso 1 1 calc R . .
H15C H 0.3307 0.7382 1.153 0.305 Uiso 1 1 calc R . .
C16 C 0.2982(6) 0.606(3) 1.2885(12) 0.237(13) Uani 1 1 d . . .
H16A H 0.2859 0.523 1.3118 0.355 Uiso 1 1 calc R . .
H16B H 0.2905 0.6865 1.3235 0.355 Uiso 1 1 calc R . .
H16C H 0.328 0.5962 1.2999 0.355 Uiso 1 1 calc R . .
C17 C 0.3025(9) 0.505(4) 1.0267(13) 0.308(18) Uani 1 1 d . . .
H17A H 0.2879 0.5815 0.9908 0.462 Uiso 1 1 calc R . .
H17B H 0.2983 0.4208 0.9874 0.462 Uiso 1 1 calc R . .
H17C H 0.3317 0.5261 1.0412 0.462 Uiso 1 1 calc R . .
C18 C 0.3076(5) 0.3656(18) 1.1807(16) 0.190(9) Uani 1 1 d . . .
H18A H 0.3055 0.2844 1.1384 0.286 Uiso 1 1 calc R . .
H18B H 0.2961 0.3443 1.2391 0.286 Uiso 1 1 calc R . .
H18C H 0.3364 0.3913 1.199 0.286 Uiso 1 1 calc R . .
N1 N 0.08877(16) 0.3557(6) 0.9065(4) 0.0503(12) Uani 1 1 d . . .
N2 N 0.07011(16) 0.2725(6) 0.7610(3) 0.0458(12) Uani 1 1 d . . .
O1 O 0.2392(3) 0.6561(13) 1.1505(9) 0.168(4) Uani 1 1 d . . .
O2 O 0.2411(3) 0.4495(14) 1.1064(13) 0.231(8) Uani 1 1 d . . .
Cl1 Cl 0.07897(6) 0.81508(15) 0.69599(10) 0.0507(4) Uani 1 1 d . . .
Au1 Au 0.079405(8) 0.58754(3) 0.756932(16) 0.04870(12) Uani 1 1 d . . .
B1 B 0.2180(3) 0.5501(13) 1.1192(7) 0.072(3) Uani 1 1 d . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
C1 N2 1.334(8) . ?
C1 N1 1.357(8) . ?
C1 Au1 1.987(7) . ?
C2 C3 1.357(10) . ?
C2 N1 1.378(9) . ?
C3 N2 1.379(8) . ?
C4 C5 1.375(10) . ?
C4 C9 1.377(10) . ?
C4 N2 1.467(7) . ?
C5 C6 1.376(10) . ?
C6 C7 1.372(12) . ?
C7 C8 1.339(12) . ?
C8 C9 1.393(11) . ?
C10 N1 1.465(8) . ?
C10 C11 1.516(10) . ?
C11 C12 1.499(11) . ?
C12 B1 1.570(12) . ?
C13 O1 1.429(14) . ?
C13 C15 1.44(2) . ?
C13 C14 1.518(19) . ?
C13 C16 1.54(2) . ?
C14 O2 1.436(14) . ?
C14 C18 1.45(2) . ?
C14 C17 1.61(2) . ?
O1 B1 1.257(14) . ?
O2 B1 1.248(14) . ?
Cl1 Au1 2.3182(14) . ?

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
N2 C1 N1 105.1(5) . . ?
N2 C1 Au1 129.2(4) . . ?
N1 C1 Au1 125.8(5) . . ?
C3 C2 N1 107.7(6) . . ?
C2 C3 N2 105.1(6) . . ?
C5 C4 C9 122.7(6) . . ?
C5 C4 N2 119.8(6) . . ?
C9 C4 N2 117.5(6) . . ?
C4 C5 C6 118.2(7) . . ?
C7 C6 C5 120.0(8) . . ?
C8 C7 C6 120.9(7) . . ?
C7 C8 C9 121.3(8) . . ?
C4 C9 C8 116.8(8) . . ?
N1 C10 C11 111.8(6) . . ?
C12 C11 C10 113.3(6) . . ?
C11 C12 B1 114.9(7) . . ?
O1 C13 C15 101.1(14) . . ?
O1 C13 C14 101.4(9) . . ?
C15 C13 C14 125.0(15) . . ?
O1 C13 C16 115.5(13) . . ?
C15 C13 C16 106.6(15) . . ?
C14 C13 C16 107.7(15) . . ?
O2 C14 C18 110.6(16) . . ?
O2 C14 C13 99.3(10) . . ?
C18 C14 C13 121.3(14) . . ?
O2 C14 C17 109.3(15) . . ?
C18 C14 C17 107.8(14) . . ?
C13 C14 C17 107.9(18) . . ?
C1 N1 C2 109.9(5) . . ?
C1 N1 C10 125.3(6) . . ?
C2 N1 C10 124.4(5) . . ?
C1 N2 C3 112.2(5) . . ?
C1 N2 C4 125.5(5) . . ?
C3 N2 C4 122.3(5) . . ?
B1 O1 C13 112.3(12) . . ?
B1 O2 C14 114.1(12) . . ?
C1 Au1 Cl1 179.7(2) . . ?
O2 B1 O1 110.6(10) . . ?
O2 B1 C12 123.8(10) . . ?
O1 B1 C12 125.6(10) . . ?

# END of CIF
_chemical_melting_point          431.6
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene/dichloromethane'
_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Hygroscopic'
####################################################################### 
# 
# 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_mom102
_database_code_depnum_ccdc_archive 'CCDC 1023304'
_audit_update_record             
;
2014-09-08 deposited with the CCDC.
2015-03-24 downloaded from the CCDC.
;

_audit_creation_date             2011-02-25T15:58:09-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C16 H23 Au1 B1 Cl1 N4 O2'
_chemical_formula_sum            'C16 H23 Au B Cl N4 O2'
_chemical_formula_weight         546.61
_chemical_compound_source        'synthesis as described'
_chemical_absolute_configuration unk

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2'
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_Int_Tables_number      5
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   24.2473(7)
_cell_length_b                   8.6331(3)
_cell_length_c                   9.8278(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.011(1)
_cell_angle_gamma                90
_cell_volume                     2025.92(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9034
_cell_measurement_theta_min      2.93
_cell_measurement_theta_max      28.62
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.04
_exptl_crystal_density_diffrn    1.792
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1056
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    7.409
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   
;
        Parkin S,Moezzi B & Hope H, (1995) J. Appl. Cryst. 28, 53-56
        Quadratic fit to sin(theta)/lambda - 18 parameters
;
_exptl_absorpt_correction_T_min  0.4762
_exptl_absorpt_correction_T_max  0.9396

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'Omega + Phi scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         none
_diffrn_reflns_av_R_equivalents  0.07
_diffrn_reflns_av_unetI/netI     0.0661
_diffrn_reflns_number            9034
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.93
_diffrn_reflns_theta_max         28.62
_diffrn_reflns_theta_full        28.62
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_reflns_number_total             4793
_reflns_number_gt                4270
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_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.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0766P)²+11.8676P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         4793
_refine_ls_number_parameters     227
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0562
_refine_ls_wR_factor_ref         0.1474
_refine_ls_wR_factor_gt          0.1395
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.47(2)
_refine_diff_density_max         3.672
_refine_diff_density_min         -1.997
_refine_diff_density_rms         0.179

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.9310(4) 0.2713(15) 0.4487(11) 0.047(2) Uani 1 1 d . . .
C2 C 0.9283(5) 0.5206(15) 0.4895(13) 0.055(3) Uani 1 1 d . . .
H2 H 0.9297 0.6273 0.4772 0.066 Uiso 1 1 calc R . .
C3 C 0.9194(5) 0.4495(16) 0.6005(13) 0.056(3) Uani 1 1 d . . .
H3 H 0.913 0.4969 0.6813 0.067 Uiso 1 1 calc R . .
C4 C 0.8880(11) -0.064(2) 0.722(2) 0.097(6) Uani 1 1 d . . .
H4 H 0.8746 -0.1616 0.6944 0.116 Uiso 1 1 calc R . .
C5 C 0.9030(10) -0.041(2) 0.857(2) 0.094(6) Uani 1 1 d . . .
H5 H 0.8996 -0.1178 0.9211 0.112 Uiso 1 1 calc R . .
C6 C 0.9232(9) 0.1000(17) 0.8939(17) 0.082(5) Uani 1 1 d . . .
H6 H 0.9327 0.1207 0.9879 0.098 Uiso 1 1 calc R . .
C7 C 0.9149(5) 0.1739(17) 0.6742(13) 0.056(3) Uani 1 1 d . . .
C8 C 0.9412(4) 0.4446(16) 0.2552(11) 0.049(2) Uani 1 1 d . . .
H8A H 0.963 0.3626 0.2226 0.059 Uiso 1 1 calc R . .
H8B H 0.9621 0.5404 0.2538 0.059 Uiso 1 1 calc R . .
C9 C 0.8867(5) 0.4595(19) 0.1579(12) 0.059(3) Uani 1 1 d . . .
H9A H 0.8633 0.5334 0.196 0.071 Uiso 1 1 calc R . .
H9B H 0.8677 0.3602 0.1518 0.071 Uiso 1 1 calc R . .
C10 C 0.8922(5) 0.5104(15) 0.0153(11) 0.055(3) Uani 1 1 d . . .
H10A H 0.9191 0.4445 -0.0191 0.066 Uiso 1 1 calc R . .
H10B H 0.9064 0.6157 0.019 0.066 Uiso 1 1 calc R . .
C11 C 0.7446(7) 0.434(3) -0.1770(17) 0.084(5) Uani 1 1 d . . .
C12 C 0.7648(4) 0.576(4) -0.2705(11) 0.073(4) Uani 1 1 d . . .
C13 C 0.6958(9) 0.476(5) -0.113(3) 0.22(3) Uani 1 1 d . . .
H13A H 0.6858 0.3903 -0.0605 0.329 Uiso 1 1 calc R . .
H13B H 0.6648 0.5023 -0.1842 0.329 Uiso 1 1 calc R . .
H13C H 0.7051 0.5638 -0.0534 0.329 Uiso 1 1 calc R . .
C14 C 0.7341(19) 0.278(4) -0.243(4) 0.24(3) Uani 1 1 d . . .
H14A H 0.7647 0.2511 -0.2883 0.366 Uiso 1 1 calc R . .
H14B H 0.7 0.2807 -0.3089 0.366 Uiso 1 1 calc R . .
H14C H 0.7309 0.2024 -0.1729 0.366 Uiso 1 1 calc R . .
C15 C 0.7340(10) 0.713(3) -0.268(3) 0.122(9) Uani 1 1 d . . .
H15A H 0.7325 0.7405 -0.1738 0.183 Uiso 1 1 calc R . .
H15B H 0.6967 0.6982 -0.3175 0.183 Uiso 1 1 calc R . .
H15C H 0.7518 0.795 -0.3103 0.183 Uiso 1 1 calc R . .
C16 C 0.7659(10) 0.517(5) -0.4167(17) 0.159(19) Uani 1 1 d . . .
H16A H 0.7874 0.4234 -0.412 0.239 Uiso 1 1 calc R . .
H16B H 0.7826 0.5942 -0.4671 0.239 Uiso 1 1 calc R . .
H16C H 0.7283 0.497 -0.4628 0.239 Uiso 1 1 calc R . .
N1 N 0.9353(4) 0.4115(12) 0.3953(9) 0.047(2) Uani 1 1 d . . .
N2 N 0.9210(4) 0.2909(12) 0.5779(9) 0.0474(19) Uani 1 1 d . . .
N3 N 0.8901(5) 0.0384(14) 0.6216(13) 0.067(3) Uani 1 1 d . . .
N4 N 0.9310(5) 0.2150(16) 0.8053(12) 0.067(3) Uani 1 1 d . . .
O1 O 0.8219(4) 0.589(2) -0.2028(9) 0.090(5) Uani 1 1 d . . .
O2 O 0.7907(5) 0.4247(17) -0.0633(13) 0.094(4) Uani 1 1 d . . .
Cl1 Cl 0.9634(2) -0.1526(4) 0.2496(5) 0.0848(11) Uani 1 1 d . . .
Au1 Au 0.945359(14) 0.06813(9) 0.35906(3) 0.05122(14) Uani 1 1 d . . .
B1 B 0.8344(5) 0.5032(17) -0.0873(12) 0.048(3) Uani 1 1 d . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
C1 N1 1.331(16) . ?
C1 N2 1.345(14) . ?
C1 Au1 2.019(12) . ?
C2 C3 1.303(17) . ?
C2 N1 1.352(16) . ?
C3 N2 1.388(17) . ?
C4 C5 1.33(3) . ?
C4 N3 1.33(2) . ?
C5 C6 1.34(3) . ?
C6 N4 1.354(18) . ?
C7 N4 1.328(18) . ?
C7 N3 1.374(19) . ?
C7 N2 1.410(15) . ?
C8 N1 1.437(14) . ?
C8 C9 1.497(15) . ?
C9 C10 1.497(16) . ?
C10 B1 1.579(15) . ?
C11 O2 1.438(19) . ?
C11 C13 1.48(3) . ?
C11 C14 1.49(4) . ?
C11 C12 1.66(3) . ?
C12 C15 1.40(3) . ?
C12 O1 1.433(12) . ?
C12 C16 1.53(2) . ?
O1 B1 1.343(16) . ?
O2 B1 1.315(18) . ?
Cl1 Au1 2.268(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 N2 107.3(10) . . ?
N1 C1 Au1 125.9(8) . . ?
N2 C1 Au1 126.5(9) . . ?
C3 C2 N1 107.7(12) . . ?
C2 C3 N2 108.5(11) . . ?
C5 C4 N3 127.2(19) . . ?
C4 C5 C6 115.4(17) . . ?
C5 C6 N4 125.2(17) . . ?
N4 C7 N3 128.9(12) . . ?
N4 C7 N2 114.4(13) . . ?
N3 C7 N2 116.6(11) . . ?
N1 C8 C9 113.9(10) . . ?
C8 C9 C10 114.2(10) . . ?
C9 C10 B1 111.9(10) . . ?
O2 C11 C13 104.7(18) . . ?
O2 C11 C14 110(3) . . ?
C13 C11 C14 108(3) . . ?
O2 C11 C12 102.0(11) . . ?
C13 C11 C12 113(2) . . ?
C14 C11 C12 118(2) . . ?
C15 C12 O1 114(2) . . ?
C15 C12 C16 113(2) . . ?
O1 C12 C16 106.7(12) . . ?
C15 C12 C11 114.0(15) . . ?
O1 C12 C11 98.8(14) . . ?
C16 C12 C11 109(2) . . ?
C1 N1 C2 109.7(10) . . ?
C1 N1 C8 125.9(10) . . ?
C2 N1 C8 124.2(10) . . ?
C1 N2 C3 106.9(10) . . ?
C1 N2 C7 126.9(11) . . ?
C3 N2 C7 126.2(10) . . ?
C4 N3 C7 110.9(15) . . ?
C7 N4 C6 112.2(14) . . ?
B1 O1 C12 114.1(13) . . ?
B1 O2 C11 111.9(12) . . ?
C1 Au1 Cl1 176.9(3) . . ?
O2 B1 O1 111.3(10) . . ?
O2 B1 C10 124.1(11) . . ?
O1 B1 C10 124.3(11) . . ?

# END of CIF
