# 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_MSB466_0m
_database_code_depnum_ccdc_archive 'CCDC 1038055'
_audit_update_record             
;
2014-12-08 deposited with the CCDC.
2015-01-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
(6-Diphenyphosphancarbonylpyridin-2-yl)diphenylphosphanylmethanone
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H23 N O2 P2'
_chemical_formula_sum            'C31 H23 N O2 P2'
_chemical_formula_weight         503.44

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'
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'

_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                   15.7730(15)
_cell_length_b                   9.3471(9)
_cell_length_c                   18.1249(17)
_cell_angle_alpha                90
_cell_angle_beta                 102.0110(10)
_cell_angle_gamma                90
_cell_volume                     2613.7(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    195(2)
_cell_measurement_reflns_used    9844
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      28.26

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_F_000             1048
_exptl_transmission_factor_min   0.913
_exptl_transmission_factor_max   0.970
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.195
_shelx_estimated_absorpt_T_min   0.938
_shelx_estimated_absorpt_T_max   0.975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9171
_exptl_absorpt_correction_T_max  0.9751
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008a)'

_exptl_special_details           
; 
 The diffraction data were obtained from 3 sets of 400 frames,
 each of width 0.5 deg. in omega, colllected at phi = 0.00,
 90.00 and 180.00 deg. and 2 sets of 800 frames, each of
 width 0.45 deg in phi, collected at omega = -30.00 and 210.00
 deg. The scan time was 15 sec/frame.
;

_diffrn_ambient_temperature      195(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart APEX CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3660
_diffrn_reflns_number            45044
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.298
_diffrn_reflns_theta_max         28.337
_diffrn_reflns_theta_full        28.330
_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             6517
_reflns_number_gt                5280
_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       'Bruker APEX2 (Bruker-AXS, 2009)'
_computing_cell_refinement       'Bruker SAINT (Bruker-AXS 2009a)'
_computing_data_reduction        'Bruker SAINT (Bruker-AXS 2009a)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL(Bruker-AXS 2008)'
_computing_publication_material  'Bruker SHELXTL(Bruker-AXS 2008)'

_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. H-atoms were placed in
 calculated positions (C---H = 0.95 Å) and included as riding
 contributions with isotropic displacement parameters 1.2 times those
 of the attached carbon atoms.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0443P)²+1.0232P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6517
_refine_ls_number_parameters     325
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0387
_refine_ls_wR_factor_ref         0.1056
_refine_ls_wR_factor_gt          0.0965
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_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
P1 P 0.82707(2) 0.77658(4) 0.12850(2) 0.03245(10) Uani 1 1 d . . . . .
P2 P 1.04859(2) 0.98361(4) 0.28166(2) 0.03306(10) Uani 1 1 d . . . . .
O1 O 0.86295(7) 0.57434(15) 0.03119(7) 0.0571(4) Uani 1 1 d . . . . .
O2 O 1.20140(7) 0.83752(15) 0.30701(8) 0.0568(3) Uani 1 1 d . . . . .
N1 N 1.01449(7) 0.73599(12) 0.17635(6) 0.0301(2) Uani 1 1 d . . . . .
C1 C 0.83547(9) 0.70139(18) 0.22234(8) 0.0379(3) Uani 1 1 d . . . . .
C2 C 0.85865(13) 0.5614(2) 0.24195(11) 0.0570(5) Uani 1 1 d . . . . .
H2 H 0.8682 0.4952 0.2047 0.068 Uiso 1 1 calc R U . . .
C3 C 0.86795(16) 0.5180(3) 0.31732(15) 0.0790(7) Uani 1 1 d . . . . .
H3 H 0.8850 0.4227 0.3315 0.095 Uiso 1 1 calc R U . . .
C4 C 0.85247(16) 0.6133(3) 0.37061(12) 0.0826(8) Uani 1 1 d . . . . .
H4 H 0.8582 0.5829 0.4214 0.099 Uiso 1 1 calc R U . . .
C5 C 0.82916(17) 0.7499(3) 0.35175(12) 0.0779(7) Uani 1 1 d . . . . .
H5 H 0.8183 0.8147 0.3891 0.093 Uiso 1 1 calc R U . . .
C6 C 0.82127(12) 0.7947(2) 0.27829(10) 0.0545(5) Uani 1 1 d . . . . .
H6 H 0.8058 0.8911 0.2656 0.065 Uiso 1 1 calc R U . . .
C7 C 0.71778(9) 0.73189(15) 0.07796(8) 0.0334(3) Uani 1 1 d . . . . .
C8 C 0.65960(10) 0.64841(18) 0.10689(9) 0.0432(4) Uani 1 1 d . . . . .
H8 H 0.6781 0.6014 0.1540 0.052 Uiso 1 1 calc R U . . .
C9 C 0.57458(11) 0.6330(2) 0.06756(11) 0.0556(5) Uani 1 1 d . . . . .
H9 H 0.5353 0.5756 0.0879 0.067 Uiso 1 1 calc R U . . .
C10 C 0.54698(11) 0.7001(2) -0.00034(12) 0.0573(5) Uani 1 1 d . . . . .
H10 H 0.4885 0.6902 -0.0266 0.069 Uiso 1 1 calc R U . . .
C11 C 0.60378(12) 0.7816(2) -0.03057(11) 0.0565(5) Uani 1 1 d . . . . .
H11 H 0.5849 0.8270 -0.0781 0.068 Uiso 1 1 calc R U . . .
C12 C 0.68872(11) 0.79743(18) 0.00849(10) 0.0459(4) Uani 1 1 d . . . . .
H12 H 0.7277 0.8541 -0.0126 0.055 Uiso 1 1 calc R U . . .
C13 C 0.89153(9) 0.64326(16) 0.08747(8) 0.0352(3) Uani 1 1 d . . . . .
C14 C 0.98593(9) 0.63529(15) 0.12485(8) 0.0316(3) Uani 1 1 d . . . . .
C15 C 1.03821(10) 0.52797(16) 0.10542(9) 0.0379(3) Uani 1 1 d . . . . .
H15 H 1.0150 0.4584 0.0685 0.046 Uiso 1 1 calc R U . . .
C16 C 1.12482(10) 0.52452(17) 0.14101(9) 0.0397(3) Uani 1 1 d . . . . .
H16 H 1.1623 0.4523 0.1292 0.048 Uiso 1 1 calc R U . . .
C17 C 1.15555(9) 0.62830(16) 0.19405(8) 0.0368(3) Uani 1 1 d . . . . .
H17 H 1.2147 0.6292 0.2192 0.044 Uiso 1 1 calc R U . . .
C18 C 1.09836(9) 0.73153(15) 0.20999(8) 0.0313(3) Uani 1 1 d . . . . .
C19 C 1.12953(9) 0.84561(16) 0.26747(8) 0.0352(3) Uani 1 1 d . . . . .
C20 C 1.01731(10) 1.06474(16) 0.18881(8) 0.0376(3) Uani 1 1 d . . . . .
C21 C 1.07070(14) 1.0736(2) 0.13751(10) 0.0540(4) Uani 1 1 d . . . . .
H21 H 1.1285 1.0388 0.1505 0.065 Uiso 1 1 calc R U . . .
C22 C 1.03969(19) 1.1336(2) 0.06647(11) 0.0725(7) Uani 1 1 d . . . . .
H22 H 1.0759 1.1382 0.0307 0.087 Uiso 1 1 calc R U . . .
C23 C 0.95624(19) 1.1863(2) 0.04836(13) 0.0761(7) Uani 1 1 d . . . . .
H23 H 0.9348 1.2262 -0.0001 0.091 Uiso 1 1 calc R U . . .
C24 C 0.90484(16) 1.1814(2) 0.09938(14) 0.0736(7) Uani 1 1 d . . . . .
H24 H 0.8481 1.2206 0.0870 0.088 Uiso 1 1 calc R U . . .
C25 C 0.93387(11) 1.12014(19) 0.16910(11) 0.0523(4) Uani 1 1 d . . . . .
H25 H 0.8966 1.1157 0.2040 0.063 Uiso 1 1 calc R U . . .
C26 C 1.11992(9) 1.11845(16) 0.33513(8) 0.0341(3) Uani 1 1 d . . . . .
C27 C 1.12272(11) 1.25972(17) 0.31119(9) 0.0437(4) Uani 1 1 d . . . . .
H27 H 1.0898 1.2874 0.2633 0.052 Uiso 1 1 calc R U . . .
C28 C 1.17314(13) 1.36017(19) 0.35672(10) 0.0534(5) Uani 1 1 d . . . . .
H28 H 1.1740 1.4565 0.3401 0.064 Uiso 1 1 calc R U . . .
C29 C 1.22202(12) 1.32092(19) 0.42601(10) 0.0532(5) Uani 1 1 d . . . . .
H29 H 1.2572 1.3897 0.4568 0.064 Uiso 1 1 calc R U . . .
C30 C 1.21968(11) 1.18161(19) 0.45052(9) 0.0455(4) Uani 1 1 d . . . . .
H30 H 1.2536 1.1544 0.4981 0.055 Uiso 1 1 calc R U . . .
C31 C 1.16817(10) 1.08104(17) 0.40615(8) 0.0382(3) Uani 1 1 d . . . . .
H31 H 1.1656 0.9860 0.4241 0.046 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
P1 C1 1.8195(16) . ?
P1 C7 1.8242(14) . ?
P1 C13 1.8585(16) . ?
P2 C20 1.8179(15) . ?
P2 C26 1.8274(15) . ?
P2 C19 1.8698(16) . ?
O1 C13 1.2114(17) . ?
O2 C19 1.2109(17) . ?
N1 C14 1.3361(17) . ?
N1 C18 1.3371(17) . ?
C1 C2 1.385(3) . ?
C1 C6 1.390(2) . ?
C2 C3 1.403(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.372(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.353(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.376(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.388(2) . ?
C7 C12 1.390(2) . ?
C8 C9 1.389(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.369(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.374(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.387(2) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.5040(18) . ?
C14 C15 1.390(2) . ?
C15 C16 1.384(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.381(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.392(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.5003(19) . ?
C20 C21 1.381(2) . ?
C20 C25 1.390(2) . ?
C21 C22 1.397(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.379(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.351(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.376(3) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.393(2) . ?
C26 C31 1.397(2) . ?
C27 C28 1.386(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.380(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.379(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.385(2) . ?
C30 H30 0.9500 . ?
C31 H31 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 P1 C7 104.97(7) . . ?
C1 P1 C13 100.11(7) . . ?
C7 P1 C13 100.60(6) . . ?
C20 P2 C26 102.81(7) . . ?
C20 P2 C19 102.83(7) . . ?
C26 P2 C19 100.73(6) . . ?
C14 N1 C18 117.03(12) . . ?
C2 C1 C6 118.63(17) . . ?
C2 C1 P1 124.67(14) . . ?
C6 C1 P1 116.62(14) . . ?
C1 C2 C3 119.4(2) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 H2 120.3 . . ?
C4 C3 C2 120.0(2) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C5 C4 C3 120.9(2) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C4 C5 C6 119.8(2) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C5 C6 C1 121.3(2) . . ?
C5 C6 H6 119.4 . . ?
C1 C6 H6 119.4 . . ?
C8 C7 C12 118.10(14) . . ?
C8 C7 P1 124.69(12) . . ?
C12 C7 P1 116.94(11) . . ?
C7 C8 C9 120.52(16) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.7 . . ?
C10 C9 C8 120.44(17) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C11 120.04(16) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 C12 119.76(17) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C11 C12 C7 121.13(17) . . ?
C11 C12 H12 119.4 . . ?
C7 C12 H12 119.4 . . ?
O1 C13 C14 120.86(14) . . ?
O1 C13 P1 123.70(11) . . ?
C14 C13 P1 115.20(10) . . ?
N1 C14 C15 123.64(13) . . ?
N1 C14 C13 115.98(12) . . ?
C15 C14 C13 120.38(12) . . ?
C16 C15 C14 118.61(14) . . ?
C16 C15 H15 120.7 . . ?
C14 C15 H15 120.7 . . ?
C17 C16 C15 118.52(14) . . ?
C17 C16 H16 120.7 . . ?
C15 C16 H16 120.7 . . ?
C16 C17 C18 118.87(13) . . ?
C16 C17 H17 120.6 . . ?
C18 C17 H17 120.6 . . ?
N1 C18 C17 123.33(13) . . ?
N1 C18 C19 116.40(12) . . ?
C17 C18 C19 120.27(12) . . ?
O2 C19 C18 119.85(14) . . ?
O2 C19 P2 122.92(12) . . ?
C18 C19 P2 116.83(9) . . ?
C21 C20 C25 118.83(16) . . ?
C21 C20 P2 124.20(13) . . ?
C25 C20 P2 116.96(13) . . ?
C20 C21 C22 119.9(2) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C23 C22 C21 119.8(2) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C24 C23 C22 120.23(19) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C25 120.7(2) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C24 C25 C20 120.5(2) . . ?
C24 C25 H25 119.8 . . ?
C20 C25 H25 119.8 . . ?
C27 C26 C31 118.54(13) . . ?
C27 C26 P2 122.98(11) . . ?
C31 C26 P2 118.25(12) . . ?
C28 C27 C26 120.52(15) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C29 C28 C27 120.30(17) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C30 C29 C28 119.80(15) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C29 C30 C31 120.38(15) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 H30 119.8 . . ?
C30 C31 C26 120.43(15) . . ?
C30 C31 H31 119.8 . . ?
C26 C31 H31 119.8 . . ?

_refine_diff_density_max         0.359
_refine_diff_density_min         -0.295
_refine_diff_density_rms         0.042

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_MSB497_0m
_database_code_depnum_ccdc_archive 'CCDC 1038056'
_audit_update_record             
;
2014-12-08 deposited with the CCDC.
2015-01-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H23 Au2 Cl2 N O2 P2'
_chemical_formula_sum            'C31 H23 Au2 Cl2 N O2 P2'
_chemical_formula_weight         968.28

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'
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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   8.4416(18)
_cell_length_b                   17.820(4)
_cell_length_c                   9.883(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.510(3)
_cell_angle_gamma                90
_cell_volume                     1486.2(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9930
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      29.10

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.164
_exptl_crystal_F_000             908
_exptl_transmission_factor_min   0.527
_exptl_transmission_factor_max   0.928
_exptl_crystal_size_max          0.181
_exptl_crystal_size_mid          0.126
_exptl_crystal_size_min          0.087
_exptl_absorpt_coefficient_mu    10.178
_shelx_estimated_absorpt_T_min   0.260
_shelx_estimated_absorpt_T_max   0.471
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2602
_exptl_absorpt_correction_T_max  0.4713
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008a)'

_exptl_special_details           
; 
 The diffraction data were obtained from 3 sets of 400 frames,
 each of width 0.5 deg. in omega, colllected at phi = 0.00,
 90.00 and 180.00 deg. and 2 sets of 800 frames, each of
 width 0.45 deg in phi, collected at omega = -30.00 and 210.00
 deg. The scan time was 20 sec/frame.
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart APEX CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3660
_diffrn_reflns_number            25985
_diffrn_reflns_av_unetI/netI     0.0469
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.061
_diffrn_reflns_theta_max         29.174
_diffrn_reflns_theta_full        28.250
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.926
_diffrn_reflns_point_group_measured_fraction_full 0.973
_reflns_number_total             7441
_reflns_number_gt                7198
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.870
_reflns_Friedel_fraction_max     0.889
_reflns_Friedel_fraction_full    0.955

_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       'Bruker APEX2 (Bruker-AXS, 2010)'
_computing_cell_refinement       'Bruker SAINT (Bruker-AXS 2009)'
_computing_data_reduction        'Bruker SAINT (Bruker-AXS 2009)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL(Bruker-AXS 2008)'
_computing_publication_material  'Bruker SHELXTL(Bruker-AXS 2008)'

_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. H-atoms were placed in
 calculated positions (C---H = 0.95 Å) and included as riding
 contributions with isotropic displacement parameters 1.2 times those
 of the attached carbon atoms.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0020P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3238 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons et al., 2013).
;
_refine_ls_abs_structure_Flack   0.018(4)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         7441
_refine_ls_number_parameters     361
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0212
_refine_ls_R_factor_gt           0.0202
_refine_ls_wR_factor_ref         0.0438
_refine_ls_wR_factor_gt          0.0436
_refine_ls_goodness_of_fit_ref   0.922
_refine_ls_restrained_S_all      0.922
_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 0.47126(2) 0.52104(2) 0.41532(2) 0.01417(5) Uani 1 1 d . . . . .
Au2 Au 0.83087(2) 0.47891(2) 0.38912(2) 0.01419(5) Uani 1 1 d . . . . .
Cl1 Cl 0.81085(19) 0.46269(8) 0.61732(14) 0.0217(3) Uani 1 1 d . . . . .
Cl2 Cl 0.40747(18) 0.39591(8) 0.39668(15) 0.0220(3) Uani 1 1 d . . . . .
P1 P 0.47871(16) 0.64509(8) 0.44648(15) 0.0129(3) Uani 1 1 d . . . . .
P2 P 0.87156(17) 0.50428(8) 0.17215(14) 0.0141(3) Uani 1 1 d . . . . .
O1 O 0.6749(5) 0.7029(3) 0.6435(4) 0.0206(9) Uani 1 1 d . . . . .
O2 O 1.0772(5) 0.6041(3) 0.0683(4) 0.0282(11) Uani 1 1 d . . . . .
N1 N 0.8221(5) 0.6474(3) 0.3346(5) 0.0153(10) Uani 1 1 d . . . . .
C1 C 0.3269(6) 0.6689(3) 0.5668(6) 0.0148(11) Uani 1 1 d . . . . .
C2 C 0.3244(7) 0.7370(3) 0.6371(6) 0.0182(12) Uani 1 1 d . . . . .
H2 H 0.4047 0.7733 0.6231 0.022 Uiso 1 1 calc R U . . .
C3 C 0.2050(7) 0.7517(4) 0.7271(6) 0.0208(13) Uani 1 1 d . . . . .
H3 H 0.2037 0.7980 0.7747 0.025 Uiso 1 1 calc R U . . .
C4 C 0.0874(7) 0.6988(4) 0.7477(6) 0.0207(13) Uani 1 1 d . . . . .
H4 H 0.0069 0.7089 0.8106 0.025 Uiso 1 1 calc R U . . .
C5 C 0.0859(7) 0.6317(4) 0.6777(6) 0.0209(12) Uani 1 1 d . . . . .
H5 H 0.0042 0.5960 0.6911 0.025 Uiso 1 1 calc R U . . .
C6 C 0.2052(7) 0.6172(3) 0.5879(6) 0.0177(12) Uani 1 1 d . . . . .
H6 H 0.2044 0.5712 0.5395 0.021 Uiso 1 1 calc R U . . .
C7 C 0.4531(6) 0.7053(3) 0.2994(6) 0.0129(11) Uani 1 1 d . . . . .
C8 C 0.4335(7) 0.6731(3) 0.1708(6) 0.0177(12) Uani 1 1 d . . . . .
H8 H 0.4387 0.6202 0.1601 0.021 Uiso 1 1 calc R U . . .
C9 C 0.4066(7) 0.7186(3) 0.0600(6) 0.0198(12) Uani 1 1 d . . . . .
H9 H 0.3922 0.6967 -0.0271 0.024 Uiso 1 1 calc R U . . .
C10 C 0.4003(7) 0.7959(4) 0.0732(6) 0.0208(13) Uani 1 1 d . . . . .
H10 H 0.3815 0.8266 -0.0040 0.025 Uiso 1 1 calc R U . . .
C11 C 0.4217(7) 0.8282(3) 0.2008(6) 0.0183(12) Uani 1 1 d . . . . .
H11 H 0.4182 0.8811 0.2109 0.022 Uiso 1 1 calc R U . . .
C12 C 0.4480(7) 0.7829(3) 0.3124(6) 0.0171(12) Uani 1 1 d . . . . .
H12 H 0.4628 0.8051 0.3992 0.020 Uiso 1 1 calc R U . . .
C13 C 0.6653(7) 0.6855(3) 0.5250(6) 0.0157(11) Uani 1 1 d . . . . .
C14 C 0.8028(6) 0.6977(3) 0.4338(6) 0.0147(11) Uani 1 1 d . . . . .
C15 C 0.9031(7) 0.7588(3) 0.4570(6) 0.0172(12) Uani 1 1 d . . . . .
H15 H 0.8858 0.7924 0.5299 0.021 Uiso 1 1 calc R U . . .
C16 C 1.0280(7) 0.7695(3) 0.3717(6) 0.0171(12) Uani 1 1 d . . . . .
H16 H 1.0968 0.8114 0.3831 0.021 Uiso 1 1 calc R U . . .
C17 C 1.0510(7) 0.7183(3) 0.2698(6) 0.0174(12) Uani 1 1 d . . . . .
H17 H 1.1349 0.7247 0.2087 0.021 Uiso 1 1 calc R U . . .
C18 C 0.9487(6) 0.6565(3) 0.2576(6) 0.0147(11) Uani 1 1 d . . . . .
C19 C 0.9814(7) 0.5963(3) 0.1552(6) 0.0178(12) Uani 1 1 d . . . . .
C20 C 0.9938(6) 0.4380(4) 0.0836(5) 0.0154(11) Uani 1 1 d . . . . .
C21 C 1.0009(7) 0.4379(4) -0.0575(6) 0.0205(12) Uani 1 1 d . . . . .
H21 H 0.9430 0.4740 -0.1093 0.025 Uiso 1 1 calc R U . . .
C22 C 1.0926(7) 0.3848(4) -0.1218(7) 0.0243(14) Uani 1 1 d . . . . .
H22 H 1.0970 0.3842 -0.2177 0.029 Uiso 1 1 calc R U . . .
C23 C 1.1788(7) 0.3320(4) -0.0449(7) 0.0246(14) Uani 1 1 d . . . . .
H23 H 1.2405 0.2953 -0.0893 0.029 Uiso 1 1 calc R U . . .
C24 C 1.1752(7) 0.3328(4) 0.0937(7) 0.0233(14) Uani 1 1 d . . . . .
H24 H 1.2354 0.2974 0.1453 0.028 Uiso 1 1 calc R U . . .
C25 C 1.0827(7) 0.3858(3) 0.1581(6) 0.0194(12) Uani 1 1 d . . . . .
H25 H 1.0801 0.3865 0.2541 0.023 Uiso 1 1 calc R U . . .
C26 C 0.6985(6) 0.5198(4) 0.0628(5) 0.0146(10) Uani 1 1 d . . . . .
C27 C 0.5617(6) 0.4788(3) 0.0893(5) 0.0155(10) Uani 1 1 d . . . . .
H27 H 0.5602 0.4452 0.1638 0.019 Uiso 1 1 calc R U . . .
C28 C 0.4286(7) 0.4875(4) 0.0064(6) 0.0192(12) Uani 1 1 d . . . . .
H28 H 0.3352 0.4602 0.0253 0.023 Uiso 1 1 calc R U . . .
C29 C 0.4294(7) 0.5349(4) -0.1024(6) 0.0230(14) Uani 1 1 d . . . . .
H29 H 0.3370 0.5404 -0.1584 0.028 Uiso 1 1 calc R U . . .
C30 C 0.5663(7) 0.5752(4) -0.1311(6) 0.0248(14) Uani 1 1 d . . . . .
H30 H 0.5676 0.6075 -0.2074 0.030 Uiso 1 1 calc R U . . .
C31 C 0.6995(7) 0.5679(4) -0.0485(6) 0.0198(12) Uani 1 1 d . . . . .
H31 H 0.7923 0.5958 -0.0674 0.024 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 2.2326(16) . ?
Au1 Cl2 2.3000(16) . ?
Au1 Au2 3.1445(7) . ?
Au2 P2 2.2270(15) . ?
Au2 Cl1 2.2845(15) . ?
P1 C7 1.815(6) . ?
P1 C1 1.822(6) . ?
P1 C13 1.881(6) . ?
P2 C20 1.809(6) . ?
P2 C26 1.815(5) . ?
P2 C19 1.893(6) . ?
O1 C13 1.212(7) . ?
O2 C19 1.203(7) . ?
N1 C18 1.338(7) . ?
N1 C14 1.341(7) . ?
C1 C6 1.399(8) . ?
C1 C2 1.399(8) . ?
C2 C3 1.387(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.388(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.382(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.384(8) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.391(8) . ?
C7 C8 1.400(8) . ?
C8 C9 1.377(8) . ?
C8 H8 0.9500 . ?
C9 C10 1.384(9) . ?
C9 H9 0.9500 . ?
C10 C11 1.393(9) . ?
C10 H10 0.9500 . ?
C11 C12 1.379(8) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.504(8) . ?
C14 C15 1.395(8) . ?
C15 C16 1.381(8) . ?
C15 H15 0.9500 . ?
C16 C17 1.377(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.402(8) . ?
C17 H17 0.9500 . ?
C18 C19 1.506(8) . ?
C20 C25 1.392(8) . ?
C20 C21 1.398(7) . ?
C21 C22 1.387(8) . ?
C21 H21 0.9500 . ?
C22 C23 1.400(9) . ?
C22 H22 0.9500 . ?
C23 C24 1.371(9) . ?
C23 H23 0.9500 . ?
C24 C25 1.391(9) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C31 1.395(8) . ?
C26 C27 1.397(8) . ?
C27 C28 1.381(7) . ?
C27 H27 0.9500 . ?
C28 C29 1.368(8) . ?
C28 H28 0.9500 . ?
C29 C30 1.395(9) . ?
C29 H29 0.9500 . ?
C30 C31 1.379(9) . ?
C30 H30 0.9500 . ?
C31 H31 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 Cl2 167.58(5) . . ?
P1 Au1 Au2 102.94(4) . . ?
Cl2 Au1 Au2 89.22(4) . . ?
P2 Au2 Cl1 173.52(5) . . ?
P2 Au2 Au1 101.80(4) . . ?
Cl1 Au2 Au1 81.50(4) . . ?
C7 P1 C1 108.3(3) . . ?
C7 P1 C13 100.7(3) . . ?
C1 P1 C13 103.7(3) . . ?
C7 P1 Au1 118.18(19) . . ?
C1 P1 Au1 107.64(19) . . ?
C13 P1 Au1 117.14(18) . . ?
C20 P2 C26 105.8(3) . . ?
C20 P2 C19 103.6(3) . . ?
C26 P2 C19 101.7(3) . . ?
C20 P2 Au2 115.94(19) . . ?
C26 P2 Au2 117.50(18) . . ?
C19 P2 Au2 110.45(19) . . ?
C18 N1 C14 116.7(5) . . ?
C6 C1 C2 118.5(5) . . ?
C6 C1 P1 118.4(4) . . ?
C2 C1 P1 123.1(4) . . ?
C3 C2 C1 120.2(6) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C2 C3 C4 120.0(6) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 120.8(6) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C4 C5 C6 119.0(6) . . ?
C4 C5 H5 120.5 . . ?
C6 C5 H5 120.5 . . ?
C5 C6 C1 121.5(6) . . ?
C5 C6 H6 119.3 . . ?
C1 C6 H6 119.3 . . ?
C12 C7 C8 119.2(5) . . ?
C12 C7 P1 121.2(4) . . ?
C8 C7 P1 119.6(4) . . ?
C9 C8 C7 119.6(5) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C8 C9 C10 121.1(6) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 H9 119.4 . . ?
C9 C10 C11 119.5(5) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
C12 C11 C10 119.8(6) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C11 C12 C7 120.8(5) . . ?
C11 C12 H12 119.6 . . ?
C7 C12 H12 119.6 . . ?
O1 C13 C14 120.6(5) . . ?
O1 C13 P1 122.1(4) . . ?
C14 C13 P1 117.3(4) . . ?
N1 C14 C15 123.8(5) . . ?
N1 C14 C13 116.9(5) . . ?
C15 C14 C13 119.3(5) . . ?
C16 C15 C14 118.5(6) . . ?
C16 C15 H15 120.7 . . ?
C14 C15 H15 120.7 . . ?
C17 C16 C15 118.6(6) . . ?
C17 C16 H16 120.7 . . ?
C15 C16 H16 120.7 . . ?
C16 C17 C18 119.1(5) . . ?
C16 C17 H17 120.5 . . ?
C18 C17 H17 120.5 . . ?
N1 C18 C17 123.0(5) . . ?
N1 C18 C19 117.3(5) . . ?
C17 C18 C19 119.6(5) . . ?
O2 C19 C18 122.4(5) . . ?
O2 C19 P2 120.2(5) . . ?
C18 C19 P2 117.3(4) . . ?
C25 C20 C21 119.3(6) . . ?
C25 C20 P2 119.1(4) . . ?
C21 C20 P2 121.6(5) . . ?
C22 C21 C20 119.8(6) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C21 C22 C23 119.9(6) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C24 C23 C22 120.7(6) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C23 C24 C25 119.4(6) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
C24 C25 C20 120.9(6) . . ?
C24 C25 H25 119.6 . . ?
C20 C25 H25 119.6 . . ?
C31 C26 C27 119.4(5) . . ?
C31 C26 P2 122.8(4) . . ?
C27 C26 P2 117.7(4) . . ?
C28 C27 C26 119.6(5) . . ?
C28 C27 H27 120.2 . . ?
C26 C27 H27 120.2 . . ?
C29 C28 C27 121.0(6) . . ?
C29 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
C28 C29 C30 119.9(6) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C31 C30 C29 119.9(6) . . ?
C31 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C30 C31 C26 120.2(6) . . ?
C30 C31 H31 119.9 . . ?
C26 C31 H31 119.9 . . ?


_refine_diff_density_max         1.450
_refine_diff_density_min         -0.804
_refine_diff_density_rms         0.115

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_MSB523_0m
_database_code_depnum_ccdc_archive 'CCDC 1038057'
_audit_update_record             
;
2014-12-08 deposited with the CCDC.
2015-01-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C43 H40 Cl4 N2 O2 P2 Ru2, C H2 Cl2, O'
_chemical_formula_sum            'C44 H42 Cl6 N2 O3 P2 Ru2'
_chemical_formula_weight         1123.57

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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 '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                   12.3052(14)
_cell_length_b                   12.6279(14)
_cell_length_c                   15.3356(17)
_cell_angle_alpha                90.014(2)
_cell_angle_beta                 93.922(2)
_cell_angle_gamma                105.059(2)
_cell_volume                     2295.4(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9903
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      29.12

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_F_000             1128
_exptl_transmission_factor_min   0.860
_exptl_transmission_factor_max   0.970
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    1.119
_shelx_estimated_absorpt_T_min   0.696
_shelx_estimated_absorpt_T_max   0.936
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.6492
_exptl_absorpt_correction_T_max  0.9359
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2009)'

_exptl_special_details           
; 
 The diffraction data were obtained from 3 sets of 400 frames,
 each of width 0.5 deg. in omega, colllected at phi = 0.00,
 90.00 and 180.00 deg. and 2 sets of 800 frames, each of
 width 0.45 deg in phi, collected at omega = -30.00 and 210.00
 deg. The scan time was 20 sec/frame.
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart APEX CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3660
_diffrn_reflns_number            40501
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_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         2.061
_diffrn_reflns_theta_max         29.157
_diffrn_reflns_theta_full        27.750
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.934
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.934
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             11568
_reflns_number_gt                9675
_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       'Bruker APEX2 (Bruker-AXS, 2010)'
_computing_cell_refinement       'Bruker SAINT (Bruker-AXS 2009)'
_computing_data_reduction        'Bruker SAINT (Bruker-AXS 2009)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL(Bruker-AXS 2008)'
_computing_publication_material  'Bruker SHELXTL(Bruker-AXS 2008)'

_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. H-atoms were placed in
 calculated positions (C---H = 0.95 - 0.98 Å) and included as riding
 contributions with isotropic displacement parameters 1.2 - 1.5 times those
 of the attached carbon atoms. O3 appears to be part of a lattice water
 molecule but the attached hydrogen atoms could not be located with
 confidence. The largest residual electron density is in the region of the
 lattice dichloromethane molecule but could not be fit to any reasonable
 disorder of this molecule or to any other reasonable molecule that might
 occupy this approximate site in the lattice.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0448P)²+6.9373P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11568
_refine_ls_number_parameters     536
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0408
_refine_ls_wR_factor_ref         0.1096
_refine_ls_wR_factor_gt          0.1011
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_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
Ru1 Ru 0.69774(2) 0.75605(2) 0.43341(2) 0.01197(7) Uani 1 1 d . . . . .
Ru2 Ru 0.90024(2) 0.59800(2) 0.14569(2) 0.01569(7) Uani 1 1 d . . . . .
Cl1 Cl 0.70206(7) 0.93863(6) 0.38783(5) 0.01830(15) Uani 1 1 d . . . . .
Cl2 Cl 0.70071(7) 0.56999(6) 0.45770(5) 0.01735(15) Uani 1 1 d . . . . .
Cl3 Cl 1.09671(7) 0.68458(7) 0.18665(5) 0.02372(17) Uani 1 1 d . . . . .
Cl4 Cl 0.93844(7) 0.64930(7) -0.00229(5) 0.02264(17) Uani 1 1 d . . . . .
P1 P 0.72291(7) 0.79035(6) 0.57679(5) 0.01351(15) Uani 1 1 d . . . . .
P2 P 0.85231(7) 0.76464(7) 0.16341(5) 0.01599(16) Uani 1 1 d . . . . .
O1 O 0.9384(2) 0.8736(2) 0.65496(15) 0.0228(5) Uani 1 1 d . . . . .
O2 O 0.72257(18) 0.73227(18) 0.29840(14) 0.0155(4) Uani 1 1 d . . . . .
N1 N 0.8642(2) 0.8036(2) 0.43160(16) 0.0124(5) Uani 1 1 d . . . . .
C1 C 0.6884(3) 0.6805(3) 0.6560(2) 0.0165(6) Uani 1 1 d . . . . .
C2 C 0.5819(3) 0.6074(3) 0.6440(2) 0.0200(6) Uani 1 1 d . . . . .
H2 H 0.5340 0.6123 0.5937 0.024 Uiso 1 1 calc R U . . .
C3 C 0.5457(3) 0.5273(3) 0.7055(2) 0.0251(7) Uani 1 1 d . . . . .
H3 H 0.4723 0.4787 0.6981 0.030 Uiso 1 1 calc R U . . .
C4 C 0.6167(3) 0.5184(3) 0.7777(2) 0.0289(8) Uani 1 1 d . . . . .
H4 H 0.5920 0.4633 0.8194 0.035 Uiso 1 1 calc R U . . .
C5 C 0.7233(3) 0.5896(3) 0.7895(2) 0.0280(8) Uani 1 1 d . . . . .
H5 H 0.7719 0.5823 0.8386 0.034 Uiso 1 1 calc R U . . .
C6 C 0.7593(3) 0.6717(3) 0.7293(2) 0.0209(7) Uani 1 1 d . . . . .
H6 H 0.8319 0.7215 0.7381 0.025 Uiso 1 1 calc R U . . .
C7 C 0.6833(3) 0.9014(3) 0.6316(2) 0.0157(6) Uani 1 1 d . . . . .
C8 C 0.7252(3) 0.9361(3) 0.7170(2) 0.0216(7) Uani 1 1 d . . . . .
H8 H 0.7730 0.8992 0.7487 0.026 Uiso 1 1 calc R U . . .
C9 C 0.6973(3) 1.0243(3) 0.7556(2) 0.0249(7) Uani 1 1 d . . . . .
H9 H 0.7270 1.0479 0.8133 0.030 Uiso 1 1 calc R U . . .
C10 C 0.6267(3) 1.0777(3) 0.7105(2) 0.0250(7) Uani 1 1 d . . . . .
H10 H 0.6079 1.1380 0.7370 0.030 Uiso 1 1 calc R U . . .
C11 C 0.5834(3) 1.0430(3) 0.6265(2) 0.0240(7) Uani 1 1 d . . . . .
H11 H 0.5344 1.0793 0.5956 0.029 Uiso 1 1 calc R U . . .
C12 C 0.6112(3) 0.9556(3) 0.5875(2) 0.0202(6) Uani 1 1 d . . . . .
H12 H 0.5809 0.9323 0.5299 0.024 Uiso 1 1 calc R U . . .
C13 C 0.8826(3) 0.8396(2) 0.5878(2) 0.0147(6) Uani 1 1 d . . . . .
C14 C 0.9359(3) 0.8376(2) 0.5032(2) 0.0140(6) Uani 1 1 d . . . . .
C15 C 1.0518(3) 0.8736(3) 0.4986(2) 0.0166(6) Uani 1 1 d . . . . .
H15 H 1.0998 0.8962 0.5501 0.020 Uiso 1 1 calc R U . . .
C16 C 1.0970(3) 0.8762(3) 0.4175(2) 0.0180(6) Uani 1 1 d . . . . .
H16 H 1.1763 0.8981 0.4130 0.022 Uiso 1 1 calc R U . . .
C17 C 1.0238(3) 0.8461(3) 0.3434(2) 0.0180(6) Uani 1 1 d . . . . .
H17 H 1.0526 0.8502 0.2872 0.022 Uiso 1 1 calc R U . . .
C18 C 0.9086(3) 0.8101(2) 0.3517(2) 0.0147(6) Uani 1 1 d . . . . .
C19 C 0.8211(3) 0.7711(2) 0.2800(2) 0.0148(6) Uani 1 1 d . . . . .
C20 C 0.7210(3) 0.7794(3) 0.1066(2) 0.0208(7) Uani 1 1 d . . . . .
C21 C 0.6540(3) 0.8407(3) 0.1402(2) 0.0284(8) Uani 1 1 d . . . . .
H21 H 0.6675 0.8663 0.1993 0.034 Uiso 1 1 calc R U . . .
C22 C 0.5672(4) 0.8645(4) 0.0876(3) 0.0376(10) Uani 1 1 d . . . . .
H22 H 0.5216 0.9064 0.1108 0.045 Uiso 1 1 calc R U . . .
C23 C 0.5468(4) 0.8274(4) 0.0014(3) 0.0378(10) Uani 1 1 d . . . . .
H23 H 0.4879 0.8447 -0.0344 0.045 Uiso 1 1 calc R U . . .
C24 C 0.6118(3) 0.7656(3) -0.0327(3) 0.0318(9) Uani 1 1 d . . . . .
H24 H 0.5974 0.7402 -0.0917 0.038 Uiso 1 1 calc R U . . .
C25 C 0.6988(3) 0.7403(3) 0.0199(2) 0.0239(7) Uani 1 1 d . . . . .
H25 H 0.7428 0.6968 -0.0032 0.029 Uiso 1 1 calc R U . . .
C26 C 0.9473(3) 0.8984(3) 0.1444(2) 0.0206(7) Uani 1 1 d . . . . .
C27 C 1.0403(3) 0.9077(3) 0.0957(2) 0.0240(7) Uani 1 1 d . . . . .
H27 H 1.0586 0.8439 0.0753 0.029 Uiso 1 1 calc R U . . .
C28 C 1.1067(3) 1.0117(3) 0.0769(2) 0.0274(8) Uani 1 1 d . . . . .
H28 H 1.1713 1.0185 0.0446 0.033 Uiso 1 1 calc R U . . .
C29 C 1.0794(4) 1.1040(3) 0.1048(2) 0.0317(9) Uani 1 1 d . . . . .
H29 H 1.1248 1.1744 0.0914 0.038 Uiso 1 1 calc R U . . .
C30 C 0.9854(4) 1.0954(3) 0.1527(2) 0.0314(9) Uani 1 1 d . . . . .
H30 H 0.9663 1.1596 0.1713 0.038 Uiso 1 1 calc R U . . .
C31 C 0.9198(3) 0.9927(3) 0.1732(2) 0.0264(8) Uani 1 1 d . . . . .
H31 H 0.8564 0.9864 0.2068 0.032 Uiso 1 1 calc R U . . .
C32 C 0.7483(3) 0.4660(3) 0.1029(2) 0.0229(7) Uani 1 1 d . . . . .
C33 C 0.7349(3) 0.5095(3) 0.1856(2) 0.0213(7) Uani 1 1 d . . . . .
H33 H 0.6713 0.5372 0.1927 0.026 Uiso 1 1 calc R U . . .
C34 C 0.8140(3) 0.5128(3) 0.2579(2) 0.0189(6) Uani 1 1 d . . . . .
H34 H 0.8016 0.5408 0.3128 0.023 Uiso 1 1 calc R U . . .
C35 C 0.9107(3) 0.4748(3) 0.2490(2) 0.0195(6) Uani 1 1 d . . . . .
C36 C 0.9248(3) 0.4309(3) 0.1654(2) 0.0212(7) Uani 1 1 d . . . . .
H36 H 0.9890 0.4041 0.1579 0.025 Uiso 1 1 calc R U . . .
C37 C 0.8453(3) 0.4269(3) 0.0945(2) 0.0240(7) Uani 1 1 d . . . . .
H37 H 0.8566 0.3974 0.0399 0.029 Uiso 1 1 calc R U . . .
C38 C 0.6639(3) 0.4609(3) 0.0261(3) 0.0305(8) Uani 1 1 d . . . . .
H38A H 0.6191 0.3850 0.0160 0.046 Uiso 1 1 calc R U . . .
H38B H 0.7037 0.4872 -0.0261 0.046 Uiso 1 1 calc R U . . .
H38C H 0.6138 0.5073 0.0384 0.046 Uiso 1 1 calc R U . . .
C39 C 0.9994(3) 0.4772(3) 0.3223(2) 0.0213(7) Uani 1 1 d . . . . .
H39 H 1.0742 0.4918 0.2964 0.026 Uiso 1 1 calc R U . . .
C40 C 1.0074(3) 0.5646(3) 0.3924(2) 0.0236(7) Uani 1 1 d . . . . .
H40A H 1.0267 0.6373 0.3661 0.035 Uiso 1 1 calc R U . . .
H40B H 1.0659 0.5603 0.4379 0.035 Uiso 1 1 calc R U . . .
H40C H 0.9346 0.5527 0.4183 0.035 Uiso 1 1 calc R U . . .
C41 C 0.9754(4) 0.3627(3) 0.3628(3) 0.0324(9) Uani 1 1 d . . . . .
H41A H 0.9041 0.3478 0.3910 0.049 Uiso 1 1 calc R U . . .
H41B H 1.0368 0.3601 0.4063 0.049 Uiso 1 1 calc R U . . .
H41C H 0.9702 0.3074 0.3168 0.049 Uiso 1 1 calc R U . . .
N2 N 0.5251(2) 0.7095(2) 0.41965(17) 0.0167(5) Uani 1 1 d . . . . .
C42 C 0.4292(3) 0.6822(3) 0.4076(2) 0.0192(6) Uani 1 1 d . . . . .
C43 C 0.3065(3) 0.6464(3) 0.3922(3) 0.0291(8) Uani 1 1 d . . . . .
H43A H 0.2718 0.6883 0.4307 0.044 Uiso 1 1 calc R U . . .
H43B H 0.2802 0.5681 0.4046 0.044 Uiso 1 1 calc R U . . .
H43C H 0.2850 0.6589 0.3311 0.044 Uiso 1 1 calc R U . . .
C44 C 0.6148(5) 0.1631(4) 0.2907(4) 0.0501(12) Uani 1 1 d . . . . .
H44A H 0.6245 0.0959 0.3199 0.060 Uiso 1 1 calc R U . . .
H44B H 0.5338 0.1509 0.2721 0.060 Uiso 1 1 calc R U . . .
Cl5 Cl 0.69284(15) 0.18392(14) 0.19782(11) 0.0712(4) Uani 1 1 d . . . . .
Cl6 Cl 0.65453(14) 0.27341(15) 0.36638(13) 0.0784(5) Uani 1 1 d . . . . .
O3 O 0.2713(3) 0.8109(3) 0.0342(2) 0.0545(10) 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
Ru1 N1 1.981(3) . ?
Ru1 N2 2.048(3) . ?
Ru1 O2 2.146(2) . ?
Ru1 P1 2.2260(8) . ?
Ru1 Cl2 2.3883(8) . ?
Ru1 Cl1 2.3978(8) . ?
Ru2 C33 2.179(3) . ?
Ru2 C34 2.215(3) . ?
Ru2 C37 2.216(3) . ?
Ru2 C32 2.218(3) . ?
Ru2 C36 2.226(3) . ?
Ru2 C35 2.242(3) . ?
Ru2 P2 2.3486(9) . ?
Ru2 Cl4 2.4039(8) . ?
Ru2 Cl3 2.4193(9) . ?
P1 C7 1.823(3) . ?
P1 C1 1.830(3) . ?
P1 C13 1.896(3) . ?
P2 C26 1.824(3) . ?
P2 C20 1.835(4) . ?
P2 C19 1.860(3) . ?
O1 C13 1.211(4) . ?
O2 C19 1.237(4) . ?
N1 C14 1.357(4) . ?
N1 C18 1.369(4) . ?
C1 C2 1.393(5) . ?
C1 C6 1.398(4) . ?
C2 C3 1.392(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.385(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.384(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.393(5) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.396(4) . ?
C7 C8 1.400(4) . ?
C8 C9 1.391(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.383(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.385(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.385(5) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.497(4) . ?
C14 C15 1.386(4) . ?
C15 C16 1.393(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.389(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.386(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.475(4) . ?
C20 C21 1.391(5) . ?
C20 C25 1.403(5) . ?
C21 C22 1.390(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.387(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.379(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.399(5) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.388(5) . ?
C26 C31 1.399(5) . ?
C27 C28 1.396(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.371(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.393(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.387(5) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C33 1.418(5) . ?
C32 C37 1.419(5) . ?
C32 C38 1.506(5) . ?
C33 C34 1.418(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.408(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.437(5) . ?
C35 C39 1.507(5) . ?
C36 C37 1.403(5) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.521(5) . ?
C39 C41 1.538(5) . ?
C39 H39 1.0000 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
N2 C42 1.141(4) . ?
C42 C43 1.462(5) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 Cl5 1.754(5) . ?
C44 Cl6 1.759(6) . ?
C44 H44A 0.9900 . ?
C44 H44B 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
N1 Ru1 N2 173.23(10) . . ?
N1 Ru1 O2 77.69(9) . . ?
N2 Ru1 O2 95.90(10) . . ?
N1 Ru1 P1 86.79(7) . . ?
N2 Ru1 P1 99.67(8) . . ?
O2 Ru1 P1 164.38(6) . . ?
N1 Ru1 Cl2 91.87(7) . . ?
N2 Ru1 Cl2 90.14(8) . . ?
O2 Ru1 Cl2 88.53(6) . . ?
P1 Ru1 Cl2 90.16(3) . . ?
N1 Ru1 Cl1 85.46(7) . . ?
N2 Ru1 Cl1 91.64(8) . . ?
O2 Ru1 Cl1 83.13(6) . . ?
P1 Ru1 Cl1 97.62(3) . . ?
Cl2 Ru1 Cl1 171.61(3) . . ?
C33 Ru2 C34 37.64(12) . . ?
C33 Ru2 C37 66.94(13) . . ?
C34 Ru2 C37 79.06(12) . . ?
C33 Ru2 C32 37.62(13) . . ?
C34 Ru2 C32 68.00(13) . . ?
C37 Ru2 C32 37.33(14) . . ?
C33 Ru2 C36 78.94(13) . . ?
C34 Ru2 C36 66.57(12) . . ?
C37 Ru2 C36 36.83(13) . . ?
C32 Ru2 C36 67.21(13) . . ?
C33 Ru2 C35 67.39(13) . . ?
C34 Ru2 C35 36.83(12) . . ?
C37 Ru2 C35 67.37(13) . . ?
C32 Ru2 C35 80.48(13) . . ?
C36 Ru2 C35 37.52(12) . . ?
C33 Ru2 P2 89.81(10) . . ?
C34 Ru2 P2 97.37(9) . . ?
C37 Ru2 P2 146.54(10) . . ?
C32 Ru2 P2 110.31(10) . . ?
C36 Ru2 P2 163.74(9) . . ?
C35 Ru2 P2 126.97(9) . . ?
C33 Ru2 Cl4 123.94(10) . . ?
C34 Ru2 Cl4 160.33(9) . . ?
C37 Ru2 Cl4 86.13(9) . . ?
C32 Ru2 Cl4 92.38(9) . . ?
C36 Ru2 Cl4 108.15(9) . . ?
C35 Ru2 Cl4 144.88(9) . . ?
P2 Ru2 Cl4 87.85(3) . . ?
C33 Ru2 Cl3 148.37(9) . . ?
C34 Ru2 Cl3 111.04(9) . . ?
C37 Ru2 Cl3 121.25(10) . . ?
C32 Ru2 Cl3 158.38(10) . . ?
C36 Ru2 Cl3 92.23(10) . . ?
C35 Ru2 Cl3 87.06(9) . . ?
P2 Ru2 Cl3 91.30(3) . . ?
Cl4 Ru2 Cl3 87.69(3) . . ?
C7 P1 C1 101.63(15) . . ?
C7 P1 C13 101.49(14) . . ?
C1 P1 C13 104.60(14) . . ?
C7 P1 Ru1 124.57(11) . . ?
C1 P1 Ru1 121.66(11) . . ?
C13 P1 Ru1 99.25(10) . . ?
C26 P2 C20 100.85(15) . . ?
C26 P2 C19 104.33(14) . . ?
C20 P2 C19 101.73(15) . . ?
C26 P2 Ru2 123.64(13) . . ?
C20 P2 Ru2 117.86(11) . . ?
C19 P2 Ru2 105.74(10) . . ?
C19 O2 Ru1 113.12(19) . . ?
C14 N1 C18 118.1(3) . . ?
C14 N1 Ru1 124.4(2) . . ?
C18 N1 Ru1 117.4(2) . . ?
C2 C1 C6 119.7(3) . . ?
C2 C1 P1 116.6(2) . . ?
C6 C1 P1 123.5(3) . . ?
C3 C2 C1 120.0(3) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C4 C3 C2 120.0(3) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C5 C4 C3 120.3(3) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 120.1(3) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C5 C6 C1 119.7(3) . . ?
C5 C6 H6 120.1 . . ?
C1 C6 H6 120.1 . . ?
C12 C7 C8 118.5(3) . . ?
C12 C7 P1 119.7(2) . . ?
C8 C7 P1 121.8(2) . . ?
C9 C8 C7 120.4(3) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C10 C9 C8 120.3(3) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C9 C10 C11 119.8(3) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C12 C11 C10 120.2(3) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C7 120.8(3) . . ?
C11 C12 H12 119.6 . . ?
C7 C12 H12 119.6 . . ?
O1 C13 C14 121.6(3) . . ?
O1 C13 P1 124.9(2) . . ?
C14 C13 P1 113.5(2) . . ?
N1 C14 C15 122.5(3) . . ?
N1 C14 C13 116.1(3) . . ?
C15 C14 C13 121.3(3) . . ?
C14 C15 C16 119.2(3) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 H15 120.4 . . ?
C17 C16 C15 118.6(3) . . ?
C17 C16 H16 120.7 . . ?
C15 C16 H16 120.7 . . ?
C18 C17 C16 119.8(3) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
N1 C18 C17 121.7(3) . . ?
N1 C18 C19 112.2(3) . . ?
C17 C18 C19 126.1(3) . . ?
O2 C19 C18 118.6(3) . . ?
O2 C19 P2 117.5(2) . . ?
C18 C19 P2 123.6(2) . . ?
C21 C20 C25 119.4(3) . . ?
C21 C20 P2 123.3(3) . . ?
C25 C20 P2 116.6(3) . . ?
C22 C21 C20 120.1(4) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C23 C22 C21 120.4(4) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C24 C23 C22 120.3(4) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C25 119.9(4) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C24 C25 C20 120.0(4) . . ?
C24 C25 H25 120.0 . . ?
C20 C25 H25 120.0 . . ?
C27 C26 C31 120.0(3) . . ?
C27 C26 P2 120.9(3) . . ?
C31 C26 P2 118.9(3) . . ?
C26 C27 C28 119.5(4) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
C29 C28 C27 120.4(4) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C28 C29 C30 120.5(3) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C31 C30 C29 119.8(4) . . ?
C31 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C30 C31 C26 119.8(4) . . ?
C30 C31 H31 120.1 . . ?
C26 C31 H31 120.1 . . ?
C33 C32 C37 117.4(3) . . ?
C33 C32 C38 122.1(3) . . ?
C37 C32 C38 120.5(3) . . ?
C33 C32 Ru2 69.72(19) . . ?
C37 C32 Ru2 71.3(2) . . ?
C38 C32 Ru2 129.9(2) . . ?
C34 C33 C32 121.8(3) . . ?
C34 C33 Ru2 72.54(19) . . ?
C32 C33 Ru2 72.7(2) . . ?
C34 C33 H33 119.1 . . ?
C32 C33 H33 119.1 . . ?
Ru2 C33 H33 128.0 . . ?
C35 C34 C33 120.5(3) . . ?
C35 C34 Ru2 72.62(18) . . ?
C33 C34 Ru2 69.82(18) . . ?
C35 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
Ru2 C34 H34 130.4 . . ?
C34 C35 C36 117.9(3) . . ?
C34 C35 C39 123.7(3) . . ?
C36 C35 C39 118.4(3) . . ?
C34 C35 Ru2 70.55(18) . . ?
C36 C35 Ru2 70.66(18) . . ?
C39 C35 Ru2 130.3(2) . . ?
C37 C36 C35 121.1(3) . . ?
C37 C36 Ru2 71.2(2) . . ?
C35 C36 Ru2 71.82(18) . . ?
C37 C36 H36 119.5 . . ?
C35 C36 H36 119.5 . . ?
Ru2 C36 H36 130.1 . . ?
C36 C37 C32 121.3(3) . . ?
C36 C37 Ru2 72.0(2) . . ?
C32 C37 Ru2 71.4(2) . . ?
C36 C37 H37 119.4 . . ?
C32 C37 H37 119.4 . . ?
Ru2 C37 H37 129.8 . . ?
C32 C38 H38A 109.5 . . ?
C32 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C32 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C35 C39 C40 114.3(3) . . ?
C35 C39 C41 108.1(3) . . ?
C40 C39 C41 110.5(3) . . ?
C35 C39 H39 107.9 . . ?
C40 C39 H39 107.9 . . ?
C41 C39 H39 107.9 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C42 N2 Ru1 176.5(3) . . ?
N2 C42 C43 179.6(4) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
Cl5 C44 Cl6 113.4(3) . . ?
Cl5 C44 H44A 108.9 . . ?
Cl6 C44 H44A 108.9 . . ?
Cl5 C44 H44B 108.9 . . ?
Cl6 C44 H44B 108.9 . . ?
H44A C44 H44B 107.7 . . ?

_refine_diff_density_max         2.412
_refine_diff_density_min         -1.657
_refine_diff_density_rms         0.123

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_MSB604_0m
_database_code_depnum_ccdc_archive 'CCDC 1038058'
_audit_update_record             
;
2014-12-08 deposited with the CCDC.
2015-01-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H23 Cl N O2 P2 Rh'
_chemical_formula_sum            'C31 H23 Cl N O2 P2 Rh'
_chemical_formula_weight         641.80

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'
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'
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'
P P 0.1023 0.0942 '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                   11.894(3)
_cell_length_b                   14.148(3)
_cell_length_c                   15.675(4)
_cell_angle_alpha                90
_cell_angle_beta                 101.663(3)
_cell_angle_gamma                90
_cell_volume                     2583.4(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9709
_cell_measurement_theta_min      2.88
_cell_measurement_theta_max      29.12

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_F_000             1296
_exptl_transmission_factor_min   0.681
_exptl_transmission_factor_max   0.797
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.210
_exptl_absorpt_coefficient_mu    0.920
_shelx_estimated_absorpt_T_min   0.796
_shelx_estimated_absorpt_T_max   0.830
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.7096
_exptl_absorpt_correction_T_max  0.8302
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2009)'

_exptl_special_details           
; 
 The diffraction data were obtained from 3 sets of 400 frames,
 each of width 0.5 deg. in omega, colllected at phi = 0.00,
 90.00 and 180.00 deg. and 2 sets of 800 frames, each of
 width 0.45 deg in phi, collected at omega = -30.00 and 210.00
 deg. The scan time was 6 sec/frame.
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart APEX CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3660
_diffrn_reflns_number            44962
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.957
_diffrn_reflns_theta_max         29.143
_diffrn_reflns_theta_full        28.500
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             6752
_reflns_number_gt                6253
_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       'Bruker APEX2 (Bruker-AXS, 2010)'
_computing_cell_refinement       'Bruker SAINT (Bruker-AXS, 2009)'
_computing_data_reduction        'Bruker SAINT (Bruker-AXS, 2009)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL (Bruker-AXS, 2008)'
_computing_publication_material  'Bruker SHELXTL (Bruker-AXS, 2008)'

_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. H-atoms were placed in
 calculated positions (C---H = 0.95 Å) and included as riding
 contributions with isotropic displacement parameters 1.2 times those
 of the attached carbon atoms.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0306P)²+1.9587P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6752
_refine_ls_number_parameters     343
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0286
_refine_ls_R_factor_gt           0.0260
_refine_ls_wR_factor_ref         0.0666
_refine_ls_wR_factor_gt          0.0648
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_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
Rh1 Rh 0.85802(2) 0.87800(2) 0.36355(2) 0.01163(5) Uani 1 1 d . . . . .
Cl1 Cl 0.81775(4) 0.71994(3) 0.32544(3) 0.02053(9) Uani 1 1 d . . . . .
P1 P 0.68730(4) 0.90667(3) 0.39966(3) 0.01296(8) Uani 1 1 d . . . . .
P2 P 0.99170(4) 0.90005(3) 0.28138(3) 0.01352(8) Uani 1 1 d . . . . .
O1 O 0.67087(12) 1.04485(9) 0.52076(9) 0.0246(3) Uani 1 1 d . . . . .
O2 O 1.15379(11) 1.04007(10) 0.32678(9) 0.0248(3) Uani 1 1 d . . . . .
N1 N 0.89520(12) 1.01333(10) 0.40406(9) 0.0137(3) Uani 1 1 d . . . . .
C1 C 0.58389(14) 0.95934(11) 0.31032(10) 0.0148(3) Uani 1 1 d . . . . .
C2 C 0.60883(15) 0.96118(12) 0.22711(11) 0.0174(3) Uani 1 1 d . . . . .
H2 H 0.6753 0.9301 0.2162 0.021 Uiso 1 1 calc R U . . .
C3 C 0.53576(16) 1.00877(13) 0.15994(11) 0.0215(4) Uani 1 1 d . . . . .
H3 H 0.5523 1.0101 0.1032 0.026 Uiso 1 1 calc R U . . .
C4 C 0.43866(15) 1.05424(13) 0.17630(12) 0.0208(4) Uani 1 1 d . . . . .
H4 H 0.3900 1.0879 0.1309 0.025 Uiso 1 1 calc R U . . .
C5 C 0.41250(15) 1.05079(13) 0.25830(12) 0.0209(4) Uani 1 1 d . . . . .
H5 H 0.3451 1.0808 0.2686 0.025 Uiso 1 1 calc R U . . .
C6 C 0.48459(15) 1.00348(13) 0.32571(12) 0.0197(3) Uani 1 1 d . . . . .
H6 H 0.4665 1.0011 0.3820 0.024 Uiso 1 1 calc R U . . .
C7 C 0.60209(14) 0.83499(11) 0.45864(11) 0.0149(3) Uani 1 1 d . . . . .
C8 C 0.63541(15) 0.82288(12) 0.54857(11) 0.0186(3) Uani 1 1 d . . . . .
H8 H 0.6994 0.8567 0.5802 0.022 Uiso 1 1 calc R U . . .
C9 C 0.57502(17) 0.76139(13) 0.59183(12) 0.0236(4) Uani 1 1 d . . . . .
H9 H 0.5975 0.7534 0.6531 0.028 Uiso 1 1 calc R U . . .
C10 C 0.48147(18) 0.71153(13) 0.54532(13) 0.0257(4) Uani 1 1 d . . . . .
H10 H 0.4409 0.6687 0.5747 0.031 Uiso 1 1 calc R U . . .
C11 C 0.44748(17) 0.72425(14) 0.45632(13) 0.0255(4) Uani 1 1 d . . . . .
H11 H 0.3828 0.6910 0.4249 0.031 Uiso 1 1 calc R U . . .
C12 C 0.50757(16) 0.78540(13) 0.41279(12) 0.0212(3) Uani 1 1 d . . . . .
H12 H 0.4843 0.7936 0.3516 0.025 Uiso 1 1 calc R U . . .
C13 C 0.72444(15) 1.01449(12) 0.46886(11) 0.0163(3) Uani 1 1 d . . . . .
C14 C 0.83160(14) 1.06103(12) 0.45375(10) 0.0158(3) Uani 1 1 d . . . . .
C15 C 0.86206(16) 1.14921(12) 0.49000(11) 0.0205(3) Uani 1 1 d . . . . .
H15 H 0.8147 1.1798 0.5237 0.025 Uiso 1 1 calc R U . . .
C16 C 0.96174(17) 1.19251(13) 0.47693(12) 0.0233(4) Uani 1 1 d . . . . .
H16 H 0.9861 1.2513 0.5037 0.028 Uiso 1 1 calc R U . . .
C17 C 1.02455(15) 1.14751(13) 0.42367(12) 0.0204(3) Uani 1 1 d . . . . .
H17 H 1.0911 1.1769 0.4110 0.024 Uiso 1 1 calc R U . . .
C18 C 0.99033(14) 1.05936(11) 0.38862(10) 0.0147(3) Uani 1 1 d . . . . .
C19 C 1.05989(14) 1.01103(12) 0.33259(10) 0.0162(3) Uani 1 1 d . . . . .
C20 C 0.92567(14) 0.93762(12) 0.17122(10) 0.0153(3) Uani 1 1 d . . . . .
C21 C 0.83841(16) 0.88008(12) 0.12510(11) 0.0182(3) Uani 1 1 d . . . . .
H21 H 0.8160 0.8248 0.1517 0.022 Uiso 1 1 calc R U . . .
C22 C 0.78436(17) 0.90345(14) 0.04047(12) 0.0247(4) Uani 1 1 d . . . . .
H22 H 0.7264 0.8635 0.0088 0.030 Uiso 1 1 calc R U . . .
C23 C 0.8156(2) 0.98539(16) 0.00254(13) 0.0336(5) Uani 1 1 d . . . . .
H23 H 0.7771 1.0029 -0.0544 0.040 Uiso 1 1 calc R U . . .
C24 C 0.9028(2) 1.04163(15) 0.04782(14) 0.0339(5) Uani 1 1 d . . . . .
H24 H 0.9244 1.0972 0.0212 0.041 Uiso 1 1 calc R U . . .
C25 C 0.95928(17) 1.01799(13) 0.13169(12) 0.0235(4) Uani 1 1 d . . . . .
H25 H 1.0202 1.0563 0.1617 0.028 Uiso 1 1 calc R U . . .
C26 C 1.11208(14) 0.82880(13) 0.26339(11) 0.0181(3) Uani 1 1 d . . . . .
C27 C 1.11726(15) 0.73455(13) 0.28860(12) 0.0195(3) Uani 1 1 d . . . . .
H27 H 1.0612 0.7095 0.3177 0.023 Uiso 1 1 calc R U . . .
C28 C 1.20528(16) 0.67653(14) 0.27109(13) 0.0239(4) Uani 1 1 d . . . . .
H28 H 1.2082 0.6118 0.2876 0.029 Uiso 1 1 calc R U . . .
C29 C 1.28798(16) 0.71326(15) 0.22980(13) 0.0259(4) Uani 1 1 d . . . . .
H29 H 1.3474 0.6738 0.2176 0.031 Uiso 1 1 calc R U . . .
C30 C 1.28396(17) 0.80794(16) 0.20616(14) 0.0294(4) Uani 1 1 d . . . . .
H30 H 1.3419 0.8334 0.1791 0.035 Uiso 1 1 calc R U . . .
C31 C 1.19604(17) 0.86576(15) 0.22179(14) 0.0266(4) Uani 1 1 d . . . . .
H31 H 1.1929 0.9302 0.2043 0.032 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
Rh1 N1 2.0375(14) . ?
Rh1 P1 2.2523(6) . ?
Rh1 P2 2.2611(6) . ?
Rh1 Cl1 2.3390(6) . ?
P1 C7 1.8137(17) . ?
P1 C1 1.8257(17) . ?
P1 C13 1.8722(18) . ?
P2 C26 1.8192(18) . ?
P2 C20 1.8256(17) . ?
P2 C19 1.8720(17) . ?
O1 C13 1.209(2) . ?
O2 C19 1.211(2) . ?
N1 C14 1.368(2) . ?
N1 C18 1.369(2) . ?
C1 C2 1.395(2) . ?
C1 C6 1.399(2) . ?
C2 C3 1.396(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.390(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.383(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.391(2) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.395(2) . ?
C7 C8 1.396(2) . ?
C8 C9 1.389(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.393(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.383(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.386(3) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.495(2) . ?
C14 C15 1.388(2) . ?
C15 C16 1.386(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.383(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.390(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.489(2) . ?
C20 C25 1.392(2) . ?
C20 C21 1.400(2) . ?
C21 C22 1.392(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.387(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.384(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.391(3) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.389(3) . ?
C26 C31 1.400(3) . ?
C27 C28 1.401(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.383(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.388(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.388(3) . ?
C30 H30 0.9500 . ?
C31 H31 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
N1 Rh1 P1 84.39(4) . . ?
N1 Rh1 P2 85.10(4) . . ?
P1 Rh1 P2 153.105(17) . . ?
N1 Rh1 Cl1 176.71(4) . . ?
P1 Rh1 Cl1 95.041(17) . . ?
P2 Rh1 Cl1 96.760(17) . . ?
C7 P1 C1 105.07(8) . . ?
C7 P1 C13 104.53(8) . . ?
C1 P1 C13 98.94(8) . . ?
C7 P1 Rh1 130.73(6) . . ?
C1 P1 Rh1 112.49(6) . . ?
C13 P1 Rh1 99.98(6) . . ?
C26 P2 C20 102.49(8) . . ?
C26 P2 C19 104.18(8) . . ?
C20 P2 C19 103.15(8) . . ?
C26 P2 Rh1 132.69(6) . . ?
C20 P2 Rh1 111.19(6) . . ?
C19 P2 Rh1 99.50(6) . . ?
C14 N1 C18 115.97(14) . . ?
C14 N1 Rh1 122.06(11) . . ?
C18 N1 Rh1 121.80(11) . . ?
C2 C1 C6 119.95(15) . . ?
C2 C1 P1 119.15(12) . . ?
C6 C1 P1 120.73(13) . . ?
C1 C2 C3 119.78(16) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
C4 C3 C2 119.87(17) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C5 C4 C3 120.42(16) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 120.21(16) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C5 C6 C1 119.74(16) . . ?
C5 C6 H6 120.1 . . ?
C1 C6 H6 120.1 . . ?
C12 C7 C8 119.57(16) . . ?
C12 C7 P1 119.59(13) . . ?
C8 C7 P1 120.64(13) . . ?
C9 C8 C7 120.04(17) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C9 C10 119.93(17) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C11 C10 C9 120.12(17) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C10 C11 C12 120.19(18) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C11 C12 C7 120.14(17) . . ?
C11 C12 H12 119.9 . . ?
C7 C12 H12 119.9 . . ?
O1 C13 C14 122.15(16) . . ?
O1 C13 P1 125.77(14) . . ?
C14 C13 P1 112.07(12) . . ?
N1 C14 C15 123.21(16) . . ?
N1 C14 C13 117.39(14) . . ?
C15 C14 C13 119.41(15) . . ?
C16 C15 C14 119.79(17) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C17 C16 C15 117.93(16) . . ?
C17 C16 H16 121.0 . . ?
C15 C16 H16 121.0 . . ?
C16 C17 C18 120.06(17) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
N1 C18 C17 122.91(16) . . ?
N1 C18 C19 117.62(14) . . ?
C17 C18 C19 119.46(15) . . ?
O2 C19 C18 121.31(15) . . ?
O2 C19 P2 125.36(14) . . ?
C18 C19 P2 113.19(12) . . ?
C25 C20 C21 119.66(16) . . ?
C25 C20 P2 123.49(13) . . ?
C21 C20 P2 116.84(13) . . ?
C22 C21 C20 120.36(16) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C23 C22 C21 119.66(17) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C24 C23 C22 119.90(18) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C23 C24 C25 121.01(19) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 H24 119.5 . . ?
C24 C25 C20 119.34(17) . . ?
C24 C25 H25 120.3 . . ?
C20 C25 H25 120.3 . . ?
C27 C26 C31 119.78(17) . . ?
C27 C26 P2 118.62(13) . . ?
C31 C26 P2 121.55(14) . . ?
C26 C27 C28 119.94(17) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C29 C28 C27 120.12(18) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C28 C29 C30 119.88(17) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 H29 120.1 . . ?
C29 C30 C31 120.54(19) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 H30 119.7 . . ?
C30 C31 C26 119.74(19) . . ?
C30 C31 H31 120.1 . . ?
C26 C31 H31 120.1 . . ?

_refine_diff_density_max         1.266
_refine_diff_density_min         -0.338
_refine_diff_density_rms         0.080

_shelxl_version_number           2014-3

