# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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 
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data_msb-rk-di-phos_mo
_database_code_depnum_ccdc_archive 'CCDC 1832214'
_audit_update_record             
;
2018-03-24 deposited with the CCDC.
2018-07-06 downloaded from the CCDC.
;
_audit_creation_date             2017-07-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H29 N3 P2'
_chemical_formula_sum            'C38 H29 N3 P2'
_chemical_formula_weight         589.58
_chemical_melting_point          ?
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   15.5170(11)
_cell_length_b                   11.9307(7)
_cell_length_c                   18.3226(15)
_cell_angle_alpha                90
_cell_angle_beta                 111.801(9)
_cell_angle_gamma                90
_cell_volume                     3149.4(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8885
_cell_measurement_temperature    150
_cell_measurement_theta_max      29.8410
_cell_measurement_theta_min      2.0790
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.169
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60580
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.151
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.065
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0914
_diffrn_reflns_av_unetI/netI     0.0690
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21113
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         2.165
_diffrn_ambient_temperature      150
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00  70.00   0.50   16.00    --  -20.00   0.00 -36.00  360
  2  ω    -75.50  19.00   0.50   16.00    --  -20.00 -72.00-180.00  189
  3  ω   -110.00 -12.50   0.50   16.00    --  -20.00   0.00  36.00  195
;
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0331334000
_diffrn_orient_matrix_UB_12      0.0042767000
_diffrn_orient_matrix_UB_13      0.0389652000
_diffrn_orient_matrix_UB_21      0.0325006000
_diffrn_orient_matrix_UB_22      -0.0301910000
_diffrn_orient_matrix_UB_23      -0.0111538000
_diffrn_orient_matrix_UB_31      0.0163430000
_diffrn_orient_matrix_UB_32      0.0511418000
_diffrn_orient_matrix_UB_33      -0.0098259000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4220
_reflns_number_total             5544
_reflns_odcompleteness_completeness 89.43
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     31.10
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_collection       'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.407
_refine_diff_density_min         -0.391
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         5544
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0785
_refine_ls_R_factor_gt           0.0555
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0730P)²+1.1940P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1341
_refine_ls_wR_factor_ref         0.1586
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C34(H34), C3(H3), C22(H22), C20(H20), C26(H26), C23(H23), C32(H32), C4(H4),
 C28(H28), C38(H38), C25(H25), C24(H24), C5(H5), C16(H16), C6(H6), C17(H17),
 C18(H18), C19(H19), C29(H29), C35(H35), C31(H31), C36(H36), C14(H14), C30(H30),
  C37(H37), C10(H10), C13(H13), C11(H11), C12(H12)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.53464(5) 0.23432(6) 0.77369(4) 0.0284(2) Uani 1 1 d . . . . .
P2 P 0.47157(5) 0.52125(6) 0.67283(4) 0.0278(2) Uani 1 1 d . . . . .
N1 N 0.63251(15) 0.45762(17) 0.79004(13) 0.0294(5) Uani 1 1 d . . . . .
N3 N 0.64894(17) 0.53199(19) 0.90054(14) 0.0373(6) Uani 1 1 d . . . . .
N2 N 0.68729(17) 0.4607(2) 0.86718(14) 0.0383(6) Uani 1 1 d . . . . .
C7 C 0.55786(17) 0.5276(2) 0.77312(16) 0.0264(6) Uani 1 1 d . . . . .
C8 C 0.57017(18) 0.5757(2) 0.84545(16) 0.0304(6) Uani 1 1 d . . . . .
C27 C 0.36880(18) 0.5841(2) 0.68218(17) 0.0311(6) Uani 1 1 d . . . . .
C15 C 0.60194(17) 0.1387(2) 0.85280(16) 0.0275(6) Uani 1 1 d . . . . .
C33 C 0.51277(17) 0.6310(2) 0.62420(16) 0.0278(6) Uani 1 1 d . . . . .
C21 C 0.45754(18) 0.1410(2) 0.69781(17) 0.0297(6) Uani 1 1 d . . . . .
C34 C 0.57477(17) 0.7166(2) 0.66311(17) 0.0312(6) Uani 1 1 d . . . . .
H34 H 0.5989 0.7197 0.7189 0.037 Uiso 1 1 calc R . . . .
C3 C 0.65132(18) 0.1990(2) 0.68531(17) 0.0344(7) Uani 1 1 d . . . . .
H3 H 0.6300 0.1237 0.6787 0.041 Uiso 1 1 calc R . . . .
C22 C 0.47472(19) 0.0281(2) 0.68799(18) 0.0348(7) Uani 1 1 d . . . . .
H22 H 0.5302 -0.0060 0.7225 0.042 Uiso 1 1 calc R . . . .
C20 C 0.5572(2) 0.0563(2) 0.87931(17) 0.0348(7) Uani 1 1 d . . . . .
H20 H 0.4927 0.0438 0.8520 0.042 Uiso 1 1 calc R . . . .
C1 C 0.65552(18) 0.3808(2) 0.73896(16) 0.0297(6) Uani 1 1 d . . . . .
C2 C 0.62154(17) 0.2719(2) 0.73015(16) 0.0291(6) Uani 1 1 d . . . . .
C26 C 0.37564(18) 0.1882(2) 0.64582(17) 0.0350(7) Uani 1 1 d . . . . .
H26 H 0.3628 0.2650 0.6511 0.042 Uiso 1 1 calc R . . . .
C23 C 0.4115(2) -0.0344(2) 0.62835(19) 0.0414(7) Uani 1 1 d . . . . .
H23 H 0.4242 -0.1109 0.6221 0.050 Uiso 1 1 calc R . . . .
C32 C 0.32433(18) 0.6774(2) 0.63867(19) 0.0367(7) Uani 1 1 d . . . . .
H32 H 0.3499 0.7133 0.6050 0.044 Uiso 1 1 calc R . . . .
C4 C 0.7118(2) 0.2343(3) 0.64986(18) 0.0391(7) Uani 1 1 d . . . . .
H4 H 0.7316 0.1831 0.6196 0.047 Uiso 1 1 calc R . . . .
C28 C 0.3292(2) 0.5319(2) 0.73059(18) 0.0391(7) Uani 1 1 d . . . . .
H28 H 0.3573 0.4670 0.7597 0.047 Uiso 1 1 calc R . . . .
C9 C 0.5140(2) 0.6554(3) 0.87022(19) 0.0403(7) Uani 1 1 d . . . . .
C38 C 0.4792(2) 0.6273(3) 0.54195(18) 0.0402(7) Uani 1 1 d . . . . .
H38 H 0.4376 0.5695 0.5146 0.048 Uiso 1 1 calc R . . . .
C25 C 0.3123(2) 0.1244(3) 0.58620(18) 0.0416(8) Uani 1 1 d . . . . .
H25 H 0.2567 0.1576 0.5513 0.050 Uiso 1 1 calc R . . . .
C24 C 0.3303(2) 0.0134(3) 0.57782(18) 0.0411(7) Uani 1 1 d . . . . .
H24 H 0.2870 -0.0303 0.5374 0.049 Uiso 1 1 calc R . . . .
C5 C 0.7431(2) 0.3439(3) 0.65864(19) 0.0426(8) Uani 1 1 d . . . . .
H5 H 0.7840 0.3682 0.6340 0.051 Uiso 1 1 calc R . . . .
C16 C 0.69641(18) 0.1564(2) 0.89461(17) 0.0330(6) Uani 1 1 d . . . . .
H16 H 0.7281 0.2125 0.8775 0.040 Uiso 1 1 calc R . . . .
C6 C 0.71472(19) 0.4183(2) 0.70328(18) 0.0376(7) Uani 1 1 d . . . . .
H6 H 0.7356 0.4938 0.7093 0.045 Uiso 1 1 calc R . . . .
C17 C 0.7449(2) 0.0931(2) 0.96105(18) 0.0388(7) Uani 1 1 d . . . . .
H17 H 0.8091 0.1064 0.9893 0.047 Uiso 1 1 calc R . . . .
C18 C 0.6990(2) 0.0105(2) 0.98587(18) 0.0396(7) Uani 1 1 d . . . . .
H18 H 0.7319 -0.0334 1.0309 0.047 Uiso 1 1 calc R . . . .
C19 C 0.6053(2) -0.0080(2) 0.94502(18) 0.0399(7) Uani 1 1 d . . . . .
H19 H 0.5739 -0.0646 0.9619 0.048 Uiso 1 1 calc R . . . .
C29 C 0.2488(2) 0.5749(3) 0.7360(2) 0.0510(9) Uani 1 1 d . . . . .
H29 H 0.2228 0.5400 0.7697 0.061 Uiso 1 1 calc R . . . .
C35 C 0.6011(2) 0.7967(3) 0.6206(2) 0.0423(8) Uani 1 1 d . . . . .
H35 H 0.6429 0.8547 0.6473 0.051 Uiso 1 1 calc R . . . .
C31 C 0.2430(2) 0.7183(3) 0.6440(2) 0.0492(9) Uani 1 1 d . . . . .
H31 H 0.2129 0.7815 0.6136 0.059 Uiso 1 1 calc R . . . .
C36 C 0.5663(2) 0.7922(3) 0.5391(2) 0.0509(9) Uani 1 1 d . . . . .
H36 H 0.5839 0.8476 0.5100 0.061 Uiso 1 1 calc R . . . .
C14 C 0.4674(2) 0.7442(2) 0.8223(2) 0.0473(9) Uani 1 1 d . . . . .
H14 H 0.4756 0.7581 0.7742 0.057 Uiso 1 1 calc R . . . .
C30 C 0.2061(2) 0.6678(3) 0.6930(2) 0.0571(10) Uani 1 1 d . . . . .
H30 H 0.1512 0.6968 0.6974 0.069 Uiso 1 1 calc R . . . .
C37 C 0.5065(2) 0.7076(3) 0.5003(2) 0.0511(9) Uani 1 1 d . . . . .
H37 H 0.4838 0.7042 0.4445 0.061 Uiso 1 1 calc R . . . .
C10 C 0.5058(3) 0.6409(4) 0.9424(2) 0.0670(12) Uani 1 1 d . . . . .
H10 H 0.5391 0.5828 0.9768 0.080 Uiso 1 1 calc R . . . .
C13 C 0.4088(2) 0.8127(3) 0.8447(3) 0.0771(15) Uani 1 1 d . . . . .
H13 H 0.3753 0.8714 0.8111 0.093 Uiso 1 1 calc R . . . .
C11 C 0.4484(4) 0.7119(6) 0.9642(3) 0.098(2) Uani 1 1 d . . . . .
H11 H 0.4432 0.7022 1.0139 0.118 Uiso 1 1 calc R . . . .
C12 C 0.3998(4) 0.7948(5) 0.9159(5) 0.110(3) Uani 1 1 d . . . . .
H12 H 0.3593 0.8408 0.9311 0.133 Uiso 1 1 calc R . . . .


_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 C15 1.835(3) . ?
P1 C21 1.836(3) . ?
P1 C2 1.859(3) . ?
P2 C7 1.830(3) . ?
P2 C27 1.827(3) . ?
P2 C33 1.828(3) . ?
N1 N2 1.352(3) . ?
N1 C7 1.367(3) . ?
N1 C1 1.446(3) . ?
N3 N2 1.312(3) . ?
N3 C8 1.367(4) . ?
C7 C8 1.390(4) . ?
C8 C9 1.470(4) . ?
C27 C32 1.393(4) . ?
C27 C28 1.399(4) . ?
C15 C20 1.391(4) . ?
C15 C16 1.395(4) . ?
C33 C34 1.403(4) . ?
C33 C38 1.400(4) . ?
C21 C22 1.397(4) . ?
C21 C26 1.393(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.386(4) . ?
C3 H3 0.9500 . ?
C3 C2 1.388(4) . ?
C3 C4 1.390(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.384(4) . ?
C20 H20 0.9500 . ?
C20 C19 1.388(4) . ?
C1 C2 1.389(4) . ?
C1 C6 1.385(4) . ?
C26 H26 0.9500 . ?
C26 C25 1.394(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.380(4) . ?
C32 H32 0.9500 . ?
C32 C31 1.390(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.384(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.386(4) . ?
C9 C14 1.396(5) . ?
C9 C10 1.386(5) . ?
C38 H38 0.9500 . ?
C38 C37 1.386(4) . ?
C25 H25 0.9500 . ?
C25 C24 1.373(4) . ?
C24 H24 0.9500 . ?
C5 H5 0.9500 . ?
C5 C6 1.384(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.393(4) . ?
C6 H6 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.388(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.383(4) . ?
C19 H19 0.9500 . ?
C29 H29 0.9500 . ?
C29 C30 1.378(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.388(5) . ?
C31 H31 0.9500 . ?
C31 C30 1.372(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.377(5) . ?
C14 H14 0.9500 . ?
C14 C13 1.392(5) . ?
C30 H30 0.9500 . ?
C37 H37 0.9500 . ?
C10 H10 0.9500 . ?
C10 C11 1.391(6) . ?
C13 H13 0.9500 . ?
C13 C12 1.380(8) . ?
C11 H11 0.9500 . ?
C11 C12 1.355(8) . ?
C12 H12 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
C15 P1 C21 103.93(12) . . ?
C15 P1 C2 101.42(12) . . ?
C21 P1 C2 101.18(12) . . ?
C27 P2 C7 103.14(12) . . ?
C27 P2 C33 103.12(12) . . ?
C33 P2 C7 101.64(12) . . ?
N2 N1 C7 111.8(2) . . ?
N2 N1 C1 118.9(2) . . ?
C7 N1 C1 129.2(2) . . ?
N2 N3 C8 109.8(2) . . ?
N3 N2 N1 106.7(2) . . ?
N1 C7 P2 116.40(19) . . ?
N1 C7 C8 103.3(2) . . ?
C8 C7 P2 139.9(2) . . ?
N3 C8 C7 108.4(2) . . ?
N3 C8 C9 119.2(3) . . ?
C7 C8 C9 132.3(3) . . ?
C32 C27 P2 122.6(2) . . ?
C32 C27 C28 118.5(3) . . ?
C28 C27 P2 118.8(2) . . ?
C20 C15 P1 120.3(2) . . ?
C20 C15 C16 118.3(3) . . ?
C16 C15 P1 120.9(2) . . ?
C34 C33 P2 124.9(2) . . ?
C38 C33 P2 116.4(2) . . ?
C38 C33 C34 118.8(3) . . ?
C22 C21 P1 125.5(2) . . ?
C26 C21 P1 116.4(2) . . ?
C26 C21 C22 118.1(3) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 C33 120.4(3) . . ?
C35 C34 H34 119.8 . . ?
C2 C3 H3 119.4 . . ?
C2 C3 C4 121.2(3) . . ?
C4 C3 H3 119.4 . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.5(3) . . ?
C23 C22 H22 119.7 . . ?
C15 C20 H20 119.5 . . ?
C19 C20 C15 121.1(3) . . ?
C19 C20 H20 119.5 . . ?
C2 C1 N1 119.6(2) . . ?
C6 C1 N1 117.9(2) . . ?
C6 C1 C2 122.5(3) . . ?
C3 C2 P1 123.9(2) . . ?
C3 C2 C1 117.3(2) . . ?
C1 C2 P1 118.7(2) . . ?
C21 C26 H26 119.6 . . ?
C21 C26 C25 120.9(3) . . ?
C25 C26 H26 119.6 . . ?
C22 C23 H23 119.7 . . ?
C24 C23 C22 120.7(3) . . ?
C24 C23 H23 119.7 . . ?
C27 C32 H32 119.7 . . ?
C31 C32 C27 120.7(3) . . ?
C31 C32 H32 119.7 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0(3) . . ?
C5 C4 H4 120.0 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 120.0(3) . . ?
C29 C28 H28 120.0 . . ?
C14 C9 C8 121.7(3) . . ?
C10 C9 C8 119.3(3) . . ?
C10 C9 C14 119.0(3) . . ?
C33 C38 H38 119.9 . . ?
C37 C38 C33 120.2(3) . . ?
C37 C38 H38 119.9 . . ?
C26 C25 H25 120.0 . . ?
C24 C25 C26 120.1(3) . . ?
C24 C25 H25 120.0 . . ?
C23 C24 H24 120.1 . . ?
C25 C24 C23 119.7(3) . . ?
C25 C24 H24 120.1 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.0(3) . . ?
C6 C5 H5 120.0 . . ?
C15 C16 H16 119.5 . . ?
C17 C16 C15 120.9(3) . . ?
C17 C16 H16 119.5 . . ?
C1 C6 H6 120.5 . . ?
C5 C6 C1 119.0(3) . . ?
C5 C6 H6 120.5 . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.7(3) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 120.0(3) . . ?
C19 C18 H18 120.0 . . ?
C20 C19 H19 120.0 . . ?
C18 C19 C20 120.0(3) . . ?
C18 C19 H19 120.0 . . ?
C28 C29 H29 119.6 . . ?
C30 C29 C28 120.7(3) . . ?
C30 C29 H29 119.6 . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C36 120.0(3) . . ?
C36 C35 H35 120.0 . . ?
C32 C31 H31 119.9 . . ?
C30 C31 C32 120.1(3) . . ?
C30 C31 H31 119.9 . . ?
C35 C36 H36 119.9 . . ?
C37 C36 C35 120.1(3) . . ?
C37 C36 H36 119.9 . . ?
C9 C14 H14 119.9 . . ?
C13 C14 C9 120.2(4) . . ?
C13 C14 H14 119.9 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 120.0(3) . . ?
C31 C30 H30 120.0 . . ?
C38 C37 H37 119.7 . . ?
C36 C37 C38 120.5(3) . . ?
C36 C37 H37 119.7 . . ?
C9 C10 H10 120.2 . . ?
C9 C10 C11 119.6(5) . . ?
C11 C10 H10 120.2 . . ?
C14 C13 H13 120.2 . . ?
C12 C13 C14 119.7(5) . . ?
C12 C13 H13 120.2 . . ?
C10 C11 H11 119.4 . . ?
C12 C11 C10 121.2(5) . . ?
C12 C11 H11 119.4 . . ?
C13 C12 H12 119.9 . . ?
C11 C12 C13 120.2(4) . . ?
C11 C12 H12 119.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 C15 C20 C19 -172.3(2) . . . . ?
P1 C15 C16 C17 171.6(2) . . . . ?
P1 C21 C22 C23 -179.8(2) . . . . ?
P1 C21 C26 C25 -179.9(2) . . . . ?
P2 C7 C8 N3 171.5(2) . . . . ?
P2 C7 C8 C9 -5.5(5) . . . . ?
P2 C27 C32 C31 176.0(2) . . . . ?
P2 C27 C28 C29 -177.1(2) . . . . ?
P2 C33 C34 C35 -179.4(2) . . . . ?
P2 C33 C38 C37 179.7(2) . . . . ?
N1 C7 C8 N3 -0.7(3) . . . . ?
N1 C7 C8 C9 -177.6(3) . . . . ?
N1 C1 C2 P1 8.2(3) . . . . ?
N1 C1 C2 C3 -175.2(2) . . . . ?
N1 C1 C6 C5 175.4(3) . . . . ?
N3 C8 C9 C14 145.3(3) . . . . ?
N3 C8 C9 C10 -35.9(4) . . . . ?
N2 N1 C7 P2 -173.99(17) . . . . ?
N2 N1 C7 C8 0.4(3) . . . . ?
N2 N1 C1 C2 87.9(3) . . . . ?
N2 N1 C1 C6 -89.2(3) . . . . ?
N2 N3 C8 C7 0.7(3) . . . . ?
N2 N3 C8 C9 178.2(2) . . . . ?
C7 P2 C27 C32 122.5(2) . . . . ?
C7 P2 C27 C28 -62.3(2) . . . . ?
C7 P2 C33 C34 -18.0(2) . . . . ?
C7 P2 C33 C38 161.7(2) . . . . ?
C7 N1 N2 N3 0.1(3) . . . . ?
C7 N1 C1 C2 -88.3(3) . . . . ?
C7 N1 C1 C6 94.6(3) . . . . ?
C7 C8 C9 C14 -38.0(4) . . . . ?
C7 C8 C9 C10 140.8(3) . . . . ?
C8 N3 N2 N1 -0.5(3) . . . . ?
C8 C9 C14 C13 174.8(3) . . . . ?
C8 C9 C10 C11 -176.2(3) . . . . ?
C27 P2 C7 N1 160.87(19) . . . . ?
C27 P2 C7 C8 -10.6(3) . . . . ?
C27 P2 C33 C34 88.7(2) . . . . ?
C27 P2 C33 C38 -91.6(2) . . . . ?
C27 C32 C31 C30 0.7(5) . . . . ?
C27 C28 C29 C30 1.2(5) . . . . ?
C15 P1 C21 C22 -24.9(3) . . . . ?
C15 P1 C21 C26 155.6(2) . . . . ?
C15 P1 C2 C3 72.2(3) . . . . ?
C15 P1 C2 C1 -111.5(2) . . . . ?
C15 C20 C19 C18 0.9(4) . . . . ?
C15 C16 C17 C18 0.5(4) . . . . ?
C33 P2 C7 N1 -92.51(19) . . . . ?
C33 P2 C7 C8 96.0(3) . . . . ?
C33 P2 C27 C32 17.0(3) . . . . ?
C33 P2 C27 C28 -167.8(2) . . . . ?
C33 C34 C35 C36 -0.3(4) . . . . ?
C33 C38 C37 C36 -0.4(4) . . . . ?
C21 P1 C15 C20 -48.5(2) . . . . ?
C21 P1 C15 C16 140.3(2) . . . . ?
C21 P1 C2 C3 -34.7(3) . . . . ?
C21 P1 C2 C1 141.7(2) . . . . ?
C21 C22 C23 C24 -0.3(5) . . . . ?
C21 C26 C25 C24 -0.2(4) . . . . ?
C34 C33 C38 C37 -0.6(4) . . . . ?
C34 C35 C36 C37 -0.7(4) . . . . ?
C3 C4 C5 C6 0.5(5) . . . . ?
C22 C21 C26 C25 0.6(4) . . . . ?
C22 C23 C24 C25 0.7(5) . . . . ?
C20 C15 C16 C17 0.2(4) . . . . ?
C1 N1 N2 N3 -176.8(2) . . . . ?
C1 N1 C7 P2 2.5(3) . . . . ?
C1 N1 C7 C8 176.8(2) . . . . ?
C2 P1 C15 C20 -153.2(2) . . . . ?
C2 P1 C15 C16 35.6(2) . . . . ?
C2 P1 C21 C22 80.0(3) . . . . ?
C2 P1 C21 C26 -99.5(2) . . . . ?
C2 C3 C4 C5 -0.3(4) . . . . ?
C2 C1 C6 C5 -1.6(4) . . . . ?
C26 C21 C22 C23 -0.3(4) . . . . ?
C26 C25 C24 C23 -0.4(4) . . . . ?
C32 C27 C28 C29 -1.7(4) . . . . ?
C32 C31 C30 C29 -1.2(5) . . . . ?
C4 C3 C2 P1 175.6(2) . . . . ?
C4 C3 C2 C1 -0.8(4) . . . . ?
C4 C5 C6 C1 0.4(5) . . . . ?
C28 C27 C32 C31 0.7(4) . . . . ?
C28 C29 C30 C31 0.3(5) . . . . ?
C9 C14 C13 C12 2.4(5) . . . . ?
C9 C10 C11 C12 0.5(6) . . . . ?
C38 C33 C34 C35 0.9(4) . . . . ?
C16 C15 C20 C19 -0.9(4) . . . . ?
C16 C17 C18 C19 -0.5(4) . . . . ?
C6 C1 C2 P1 -174.8(2) . . . . ?
C6 C1 C2 C3 1.8(4) . . . . ?
C17 C18 C19 C20 -0.1(5) . . . . ?
C35 C36 C37 C38 1.0(5) . . . . ?
C14 C9 C10 C11 2.7(5) . . . . ?
C14 C13 C12 C11 0.8(6) . . . . ?
C10 C9 C14 C13 -4.1(4) . . . . ?
C10 C11 C12 C13 -2.2(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 4.484
_oxdiff_exptl_absorpt_empirical_full_min 0.766
####################################################################### 
# 
# 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_msb-rk-03-13_mo
_database_code_depnum_ccdc_archive 'CCDC 1832217'
_audit_update_record             
;
2018-03-24 deposited with the CCDC.
2018-07-06 downloaded from the CCDC.
;
_audit_creation_date             2017-07-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H29 Mo N3 O4 P2, C H Cl3'
_chemical_formula_sum            'C43 H30 Cl3 Mo N3 O4 P2'
_chemical_formula_weight         916.93
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   14.1841(3)
_cell_length_b                   11.2966(2)
_cell_length_c                   25.2699(6)
_cell_angle_alpha                90
_cell_angle_beta                 97.008(2)
_cell_angle_gamma                90
_cell_volume                     4018.80(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    23685
_cell_measurement_temperature    150
_cell_measurement_theta_max      31.0810
_cell_measurement_theta_min      2.0470
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.653
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70901
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.314
_exptl_crystal_size_mid          0.154
_exptl_crystal_size_min          0.095
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            42569
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.312
_diffrn_ambient_temperature      150
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00  25.00   0.50    8.00    --  -20.00   0.00 108.00  270
  2  ω   -110.00  19.00   0.50    8.00    --  -20.00 -72.00 108.00  258
  3  ω    -69.00   4.00   0.50    8.00    --  -20.00 -72.00-108.00  146
  4  ω    -58.50   2.00   0.50    8.00    --  -20.00  72.00  36.00  121
  5  ω    -44.00 -14.00   0.50    8.00    --  -20.00 -72.00-180.00   60
  6  ω    -59.00  70.00   0.50    8.00    --  -20.00  72.00 -36.00  258
  7  ω   -110.00 -97.50   0.50    8.00    --  -20.00 -72.00  36.00   25
;
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0328761000
_diffrn_orient_matrix_UB_12      0.0461504000
_diffrn_orient_matrix_UB_13      -0.0073817000
_diffrn_orient_matrix_UB_21      -0.0190022000
_diffrn_orient_matrix_UB_22      -0.0065592000
_diffrn_orient_matrix_UB_23      0.0245400000
_diffrn_orient_matrix_UB_31      0.0331145000
_diffrn_orient_matrix_UB_32      0.0420550000
_diffrn_orient_matrix_UB_33      0.0119608000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6281
_reflns_number_total             7077
_reflns_odcompleteness_completeness 92.63
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     31.16
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_collection       'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.149
_refine_diff_density_min         -1.347
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         7077
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0472
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0530P)²+11.3930P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1132
_refine_ls_wR_factor_ref         0.1198
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Ternary CH refined with riding coordinates:
 C43(H43)
2.b Aromatic/amide H refined with riding coordinates:
 C32(H32), C6(H6), C13(H13), C3(H3), C12(H12), C31(H31), C20(H20), C14(H14),
 C19(H19), C18(H18), C28(H28), C4(H4), C5(H5), C26(H26), C16(H16), C36(H36),
 C11(H11), C38(H38), C30(H30), C22(H22), C17(H17), C35(H35), C34(H34), C10(H10),
  C29(H29), C25(H25), C24(H24), C37(H37), C23(H23)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Mo1 Mo 0.72745(2) 0.33674(3) 0.41937(2) 0.01820(11) Uani 1 1 d . . . . .
P2 P 0.69761(6) 0.41749(8) 0.32567(3) 0.01800(19) Uani 1 1 d . . . . .
P1 P 0.75634(6) 0.54772(8) 0.45131(3) 0.01813(19) Uani 1 1 d . . . . .
Cl3 Cl 0.6367(2) -0.03644(17) 0.49727(9) 0.1348(11) Uani 1 1 d . . . . .
Cl1 Cl 0.7803(2) -0.06572(18) 0.57999(14) 0.1881(18) Uani 1 1 d . . . . .
O2 O 0.75397(19) 0.2340(2) 0.53588(10) 0.0344(6) Uani 1 1 d . . . . .
O4 O 0.94114(19) 0.2580(3) 0.41259(12) 0.0401(7) Uani 1 1 d . . . . .
N1 N 0.71034(19) 0.6645(2) 0.33754(11) 0.0187(6) Uani 1 1 d . . . . .
O3 O 0.51274(19) 0.3790(3) 0.43640(11) 0.0413(7) Uani 1 1 d . . . . .
N2 N 0.7520(2) 0.7634(3) 0.32107(11) 0.0227(6) Uani 1 1 d . . . . .
N3 N 0.8157(2) 0.7299(3) 0.29119(11) 0.0243(6) Uani 1 1 d . . . . .
O1 O 0.6693(2) 0.0785(3) 0.38210(12) 0.0483(8) Uani 1 1 d . . . . .
C32 C 0.5081(2) 0.3509(3) 0.30828(13) 0.0211(7) Uani 1 1 d . . . . .
H32 H 0.5286 0.2870 0.3299 0.025 Uiso 1 1 calc R . . . .
C27 C 0.5725(2) 0.4382(3) 0.29802(13) 0.0208(7) Uani 1 1 d . . . . .
C6 C 0.5602(3) 0.7465(3) 0.35375(15) 0.0276(8) Uani 1 1 d . . . . .
H6 H 0.5540 0.7752 0.3190 0.033 Uiso 1 1 calc R . . . .
C13 C 0.9650(3) 0.5419(4) 0.17853(15) 0.0312(9) Uani 1 1 d . . . . .
H13 H 0.9736 0.5712 0.1451 0.037 Uiso 1 1 calc R . . . .
Cl2 Cl 0.5867(4) -0.0962(2) 0.59812(19) 0.257(3) Uani 1 1 d . . . . .
C2 C 0.6531(2) 0.6393(3) 0.42549(13) 0.0196(7) Uani 1 1 d . . . . .
C3 C 0.5810(2) 0.6636(3) 0.45701(14) 0.0244(8) Uani 1 1 d . . . . .
H3 H 0.5871 0.6364 0.4920 0.029 Uiso 1 1 calc R . . . .
C12 C 1.0172(3) 0.4453(4) 0.19905(15) 0.0315(9) Uani 1 1 d . . . . .
H12 H 1.0601 0.4089 0.1792 0.038 Uiso 1 1 calc R . . . .
C31 C 0.4137(3) 0.3583(3) 0.28664(15) 0.0280(8) Uani 1 1 d . . . . .
H31 H 0.3715 0.2988 0.2935 0.034 Uiso 1 1 calc R . . . .
C20 C 0.8381(2) 0.6277(3) 0.55317(14) 0.0247(7) Uani 1 1 d . . . . .
H20 H 0.8828 0.6662 0.5353 0.030 Uiso 1 1 calc R . . . .
C14 C 0.9001(3) 0.5950(3) 0.20756(14) 0.0265(8) Uani 1 1 d . . . . .
H14 H 0.8653 0.6599 0.1935 0.032 Uiso 1 1 calc R . . . .
C1 C 0.6392(2) 0.6802(3) 0.37297(13) 0.0207(7) Uani 1 1 d . . . . .
C33 C 0.7399(2) 0.3345(3) 0.27092(13) 0.0209(7) Uani 1 1 d . . . . .
C8 C 0.8167(2) 0.6090(3) 0.28796(13) 0.0192(7) Uani 1 1 d . . . . .
C19 C 0.8456(3) 0.6329(3) 0.60830(14) 0.0285(8) Uani 1 1 d . . . . .
H19 H 0.8961 0.6732 0.6271 0.034 Uiso 1 1 calc R . . . .
C15 C 0.7643(2) 0.5651(3) 0.52430(13) 0.0198(7) Uani 1 1 d . . . . .
C18 C 0.7788(3) 0.5789(3) 0.63561(14) 0.0298(8) Uani 1 1 d . . . . .
H18 H 0.7833 0.5843 0.6726 0.036 Uiso 1 1 calc R . . . .
C28 C 0.5402(3) 0.5331(3) 0.26576(14) 0.0275(8) Uani 1 1 d . . . . .
H28 H 0.5824 0.5919 0.2582 0.033 Uiso 1 1 calc R . . . .
C7 C 0.7471(2) 0.5651(3) 0.31669(12) 0.0187(7) Uani 1 1 d . . . . .
C4 C 0.5010(3) 0.7271(3) 0.43761(15) 0.0283(8) Uani 1 1 d . . . . .
H4 H 0.4539 0.7410 0.4594 0.034 Uiso 1 1 calc R . . . .
C5 C 0.4906(3) 0.7701(3) 0.38610(16) 0.0315(9) Uani 1 1 d . . . . .
H5 H 0.4374 0.8144 0.3733 0.038 Uiso 1 1 calc R . . . .
C21 C 0.8566(2) 0.6387(3) 0.43691(13) 0.0211(7) Uani 1 1 d . . . . .
C26 C 0.8509(3) 0.7620(3) 0.43737(14) 0.0273(8) Uani 1 1 d . . . . .
H26 H 0.7935 0.7987 0.4414 0.033 Uiso 1 1 calc R . . . .
C16 C 0.6983(2) 0.5085(3) 0.55264(14) 0.0249(8) Uani 1 1 d . . . . .
H16 H 0.6492 0.4649 0.5342 0.030 Uiso 1 1 calc R . . . .
C36 C 0.8103(3) 0.2139(4) 0.18819(16) 0.0342(9) Uani 1 1 d . . . . .
H36 H 0.8351 0.1742 0.1607 0.041 Uiso 1 1 calc R . . . .
C11 C 1.0052(3) 0.4032(3) 0.24916(15) 0.0285(8) Uani 1 1 d . . . . .
H11 H 1.0408 0.3388 0.2632 0.034 Uiso 1 1 calc R . . . .
C38 C 0.7909(3) 0.2306(3) 0.28089(14) 0.0260(8) Uani 1 1 d . . . . .
H38 H 0.8020 0.2014 0.3155 0.031 Uiso 1 1 calc R . . . .
C30 C 0.3818(3) 0.4531(3) 0.25505(15) 0.0296(8) Uani 1 1 d . . . . .
H30 H 0.3182 0.4582 0.2409 0.036 Uiso 1 1 calc R . . . .
C40 C 0.7467(2) 0.2735(3) 0.49375(14) 0.0239(8) Uani 1 1 d . . . . .
C22 C 0.9430(3) 0.5853(3) 0.43150(14) 0.0275(8) Uani 1 1 d . . . . .
H22 H 0.9477 0.5032 0.4312 0.033 Uiso 1 1 calc R . . . .
C17 C 0.7048(3) 0.5165(3) 0.60745(14) 0.0284(8) Uani 1 1 d . . . . .
H17 H 0.6595 0.4800 0.6255 0.034 Uiso 1 1 calc R . . . .
C35 C 0.7589(3) 0.3161(4) 0.17761(15) 0.0313(9) Uani 1 1 d . . . . .
H35 H 0.7483 0.3453 0.1430 0.038 Uiso 1 1 calc R . . . .
C34 C 0.7230(3) 0.3755(3) 0.21879(14) 0.0259(8) Uani 1 1 d . . . . .
H34 H 0.6871 0.4437 0.2114 0.031 Uiso 1 1 calc R . . . .
C10 C 0.9408(2) 0.4561(3) 0.27860(14) 0.0249(8) Uani 1 1 d . . . . .
H10 H 0.9335 0.4275 0.3124 0.030 Uiso 1 1 calc R . . . .
C29 C 0.4451(3) 0.5405(3) 0.24471(16) 0.0327(9) Uani 1 1 d . . . . .
H29 H 0.4241 0.6048 0.2235 0.039 Uiso 1 1 calc R . . . .
C39 C 0.6911(3) 0.1731(3) 0.39485(14) 0.0288(8) Uani 1 1 d . . . . .
C9 C 0.8866(2) 0.5520(3) 0.25785(13) 0.0208(7) Uani 1 1 d . . . . .
C42 C 0.8657(3) 0.2926(3) 0.41397(14) 0.0274(8) Uani 1 1 d . . . . .
C25 C 0.9305(3) 0.8297(4) 0.43188(16) 0.0335(9) Uani 1 1 d . . . . .
H25 H 0.9261 0.9119 0.4318 0.040 Uiso 1 1 calc R . . . .
C24 C 1.0164(3) 0.7763(4) 0.42652(16) 0.0362(9) Uani 1 1 d . . . . .
H24 H 1.0697 0.8223 0.4229 0.043 Uiso 1 1 calc R . . . .
C41 C 0.5895(3) 0.3658(3) 0.42939(13) 0.0253(8) Uani 1 1 d . . . . .
C37 C 0.8253(3) 0.1699(3) 0.23971(16) 0.0309(9) Uani 1 1 d . . . . .
H37 H 0.8585 0.0994 0.2466 0.037 Uiso 1 1 calc R . . . .
C23 C 1.0227(3) 0.6542(4) 0.42652(16) 0.0352(9) Uani 1 1 d . . . . .
H23 H 1.0806 0.6179 0.4232 0.042 Uiso 1 1 calc R . . . .
C43 C 0.6688(5) -0.1141(5) 0.5548(3) 0.083(2) Uani 1 1 d . . . . .
H43 H 0.6725 -0.1983 0.5460 0.100 Uiso 1 1 calc R . . . .


_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
Mo1 P2 2.5245(9) . ?
Mo1 P1 2.5335(9) . ?
Mo1 C40 1.998(4) . ?
Mo1 C39 1.997(4) . ?
Mo1 C42 2.044(4) . ?
Mo1 C41 2.030(4) . ?
P2 C27 1.841(3) . ?
P2 C33 1.832(3) . ?
P2 C7 1.834(3) . ?
P1 C2 1.846(3) . ?
P1 C15 1.845(3) . ?
P1 C21 1.827(3) . ?
Cl3 C43 1.712(7) . ?
Cl1 C43 1.720(7) . ?
O2 C40 1.147(4) . ?
O4 C42 1.144(5) . ?
N1 N2 1.353(4) . ?
N1 C1 1.439(4) . ?
N1 C7 1.370(4) . ?
O3 C41 1.135(4) . ?
N2 N3 1.303(4) . ?
N3 C8 1.368(5) . ?
O1 C39 1.149(5) . ?
C32 H32 0.9300 . ?
C32 C27 1.390(5) . ?
C32 C31 1.386(5) . ?
C27 C28 1.390(5) . ?
C6 H6 0.9300 . ?
C6 C1 1.386(5) . ?
C6 C5 1.382(5) . ?
C13 H13 0.9300 . ?
C13 C12 1.383(6) . ?
C13 C14 1.382(5) . ?
Cl2 C43 1.704(8) . ?
C2 C3 1.398(5) . ?
C2 C1 1.396(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.380(5) . ?
C12 H12 0.9300 . ?
C12 C11 1.382(5) . ?
C31 H31 0.9300 . ?
C31 C30 1.379(5) . ?
C20 H20 0.9300 . ?
C20 C19 1.385(5) . ?
C20 C15 1.394(5) . ?
C14 H14 0.9300 . ?
C14 C9 1.396(5) . ?
C33 C38 1.385(5) . ?
C33 C34 1.390(5) . ?
C8 C7 1.387(5) . ?
C8 C9 1.470(5) . ?
C19 H19 0.9300 . ?
C19 C18 1.381(5) . ?
C15 C16 1.401(5) . ?
C18 H18 0.9300 . ?
C18 C17 1.386(5) . ?
C28 H28 0.9300 . ?
C28 C29 1.390(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.380(5) . ?
C5 H5 0.9300 . ?
C21 C26 1.395(5) . ?
C21 C22 1.388(5) . ?
C26 H26 0.9300 . ?
C26 C25 1.385(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.380(5) . ?
C36 H36 0.9300 . ?
C36 C35 1.375(6) . ?
C36 C37 1.385(6) . ?
C11 H11 0.9300 . ?
C11 C10 1.383(5) . ?
C38 H38 0.9300 . ?
C38 C37 1.384(5) . ?
C30 H30 0.9300 . ?
C30 C29 1.381(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.391(5) . ?
C17 H17 0.9300 . ?
C35 H35 0.9300 . ?
C35 C34 1.387(5) . ?
C34 H34 0.9300 . ?
C10 H10 0.9300 . ?
C10 C9 1.393(5) . ?
C29 H29 0.9300 . ?
C25 H25 0.9300 . ?
C25 C24 1.381(6) . ?
C24 H24 0.9300 . ?
C24 C23 1.383(6) . ?
C37 H37 0.9300 . ?
C23 H23 0.9300 . ?
C43 H43 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Mo1 P1 87.76(3) . . ?
C40 Mo1 P2 178.17(10) . . ?
C40 Mo1 P1 92.21(10) . . ?
C40 Mo1 C42 87.35(14) . . ?
C40 Mo1 C41 87.90(14) . . ?
C39 Mo1 P2 92.06(10) . . ?
C39 Mo1 P1 174.34(11) . . ?
C39 Mo1 C40 87.78(14) . . ?
C39 Mo1 C42 88.09(15) . . ?
C39 Mo1 C41 88.40(16) . . ?
C42 Mo1 P2 94.48(10) . . ?
C42 Mo1 P1 97.57(11) . . ?
C41 Mo1 P2 90.27(10) . . ?
C41 Mo1 P1 85.94(11) . . ?
C41 Mo1 C42 174.19(14) . . ?
C27 P2 Mo1 116.46(11) . . ?
C33 P2 Mo1 119.37(12) . . ?
C33 P2 C27 99.67(15) . . ?
C33 P2 C7 101.92(15) . . ?
C7 P2 Mo1 114.95(10) . . ?
C7 P2 C27 101.69(15) . . ?
C2 P1 Mo1 108.91(11) . . ?
C15 P1 Mo1 114.00(11) . . ?
C15 P1 C2 104.04(15) . . ?
C21 P1 Mo1 124.43(12) . . ?
C21 P1 C2 102.58(15) . . ?
C21 P1 C15 100.66(15) . . ?
N2 N1 C1 117.1(3) . . ?
N2 N1 C7 111.0(3) . . ?
C7 N1 C1 132.0(3) . . ?
N3 N2 N1 107.4(3) . . ?
N2 N3 C8 109.7(3) . . ?
C27 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C31 C32 C27 120.6(3) . . ?
C32 C27 P2 117.6(3) . . ?
C28 C27 P2 123.7(3) . . ?
C28 C27 C32 118.6(3) . . ?
C1 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C5 C6 C1 120.2(3) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C14 C13 C12 120.3(3) . . ?
C3 C2 P1 120.9(3) . . ?
C1 C2 P1 122.3(3) . . ?
C1 C2 C3 116.7(3) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 C2 121.7(3) . . ?
C4 C3 H3 119.1 . . ?
C13 C12 H12 120.2 . . ?
C11 C12 C13 119.6(3) . . ?
C11 C12 H12 120.2 . . ?
C32 C31 H31 119.7 . . ?
C30 C31 C32 120.5(3) . . ?
C30 C31 H31 119.7 . . ?
C19 C20 H20 119.7 . . ?
C19 C20 C15 120.5(3) . . ?
C15 C20 H20 119.7 . . ?
C13 C14 H14 119.8 . . ?
C13 C14 C9 120.4(3) . . ?
C9 C14 H14 119.8 . . ?
C6 C1 N1 116.6(3) . . ?
C6 C1 C2 121.7(3) . . ?
C2 C1 N1 121.5(3) . . ?
C38 C33 P2 120.5(3) . . ?
C38 C33 C34 118.8(3) . . ?
C34 C33 P2 120.7(3) . . ?
N3 C8 C7 108.3(3) . . ?
N3 C8 C9 118.7(3) . . ?
C7 C8 C9 133.0(3) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 C20 120.8(3) . . ?
C18 C19 H19 119.6 . . ?
C20 C15 P1 121.9(3) . . ?
C20 C15 C16 118.1(3) . . ?
C16 C15 P1 120.0(3) . . ?
C19 C18 H18 120.3 . . ?
C19 C18 C17 119.4(3) . . ?
C17 C18 H18 120.3 . . ?
C27 C28 H28 119.8 . . ?
C29 C28 C27 120.4(3) . . ?
C29 C28 H28 119.8 . . ?
N1 C7 P2 121.9(2) . . ?
N1 C7 C8 103.7(3) . . ?
C8 C7 P2 134.2(3) . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C5 120.4(3) . . ?
C5 C4 H4 119.8 . . ?
C6 C5 H5 120.4 . . ?
C4 C5 C6 119.2(3) . . ?
C4 C5 H5 120.4 . . ?
C26 C21 P1 120.8(3) . . ?
C22 C21 P1 119.5(3) . . ?
C22 C21 C26 119.2(3) . . ?
C21 C26 H26 119.9 . . ?
C25 C26 C21 120.1(4) . . ?
C25 C26 H26 119.9 . . ?
C15 C16 H16 119.5 . . ?
C17 C16 C15 121.1(3) . . ?
C17 C16 H16 119.5 . . ?
C35 C36 H36 120.0 . . ?
C35 C36 C37 120.1(3) . . ?
C37 C36 H36 120.0 . . ?
C12 C11 H11 119.8 . . ?
C12 C11 C10 120.5(4) . . ?
C10 C11 H11 119.8 . . ?
C33 C38 H38 119.8 . . ?
C37 C38 C33 120.5(3) . . ?
C37 C38 H38 119.8 . . ?
C31 C30 H30 120.3 . . ?
C31 C30 C29 119.3(3) . . ?
C29 C30 H30 120.3 . . ?
O2 C40 Mo1 176.8(3) . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.2(4) . . ?
C23 C22 H22 119.9 . . ?
C18 C17 H17 119.9 . . ?
C16 C17 C18 120.2(3) . . ?
C16 C17 H17 119.9 . . ?
C36 C35 H35 120.2 . . ?
C36 C35 C34 119.7(4) . . ?
C34 C35 H35 120.2 . . ?
C33 C34 H34 119.6 . . ?
C35 C34 C33 120.9(4) . . ?
C35 C34 H34 119.6 . . ?
C11 C10 H10 119.9 . . ?
C11 C10 C9 120.3(3) . . ?
C9 C10 H10 119.9 . . ?
C28 C29 H29 119.8 . . ?
C30 C29 C28 120.5(4) . . ?
C30 C29 H29 119.8 . . ?
O1 C39 Mo1 178.1(3) . . ?
C14 C9 C8 119.7(3) . . ?
C10 C9 C14 118.9(3) . . ?
C10 C9 C8 121.5(3) . . ?
O4 C42 Mo1 173.8(3) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 C26 120.6(4) . . ?
C24 C25 H25 119.7 . . ?
C25 C24 H24 120.2 . . ?
C25 C24 C23 119.6(4) . . ?
C23 C24 H24 120.2 . . ?
O3 C41 Mo1 177.5(3) . . ?
C36 C37 H37 120.0 . . ?
C38 C37 C36 120.1(4) . . ?
C38 C37 H37 120.0 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.3(4) . . ?
C24 C23 H23 119.8 . . ?
Cl3 C43 Cl1 106.8(4) . . ?
Cl3 C43 H43 108.7 . . ?
Cl1 C43 H43 108.7 . . ?
Cl2 C43 Cl3 110.7(4) . . ?
Cl2 C43 Cl1 113.2(4) . . ?
Cl2 C43 H43 108.7 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.450
_oxdiff_exptl_absorpt_empirical_full_min 0.775
####################################################################### 
# 
# 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_msb-rk-03-26-W-Au
_database_code_depnum_ccdc_archive 'CCDC 1832219'
_audit_update_record             
;
2018-03-24 deposited with the CCDC.
2018-07-06 downloaded from the CCDC.
;
_audit_creation_date             2017-07-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H29 Au Cl N3 O4 P2 W'
_chemical_formula_sum            'C42 H29 Au Cl N3 O4 P2 W'
_chemical_formula_weight         1117.89
_chemical_melting_point          ?
_chemical_oxdiff_formula         C38H29N3W1Co4P2Au1Cl1
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'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   12.5915(3)
_cell_length_b                   20.0214(6)
_cell_length_c                   15.3286(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.147(2)
_cell_angle_gamma                90
_cell_volume                     3861.62(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12117
_cell_measurement_temperature    150
_cell_measurement_theta_max      30.9500
_cell_measurement_theta_min      2.0710
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.970
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48327
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.923
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2136
_exptl_crystal_size_max          0.168
_exptl_crystal_size_mid          0.053
_exptl_crystal_size_min          0.039
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_av_unetI/netI     0.0476
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18829
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.056
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00  70.00   0.50    8.00    --  -20.00   0.00 -36.00  360
  2  ω    -34.50  48.50   0.50    8.00    --  -20.00  72.00-108.00  166
;
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0225090000
_diffrn_orient_matrix_UB_12      0.0072416000
_diffrn_orient_matrix_UB_13      0.0406919000
_diffrn_orient_matrix_UB_21      0.0404341000
_diffrn_orient_matrix_UB_22      0.0239288000
_diffrn_orient_matrix_UB_23      0.0089224000
_diffrn_orient_matrix_UB_31      -0.0321361000
_diffrn_orient_matrix_UB_32      0.0250695000
_diffrn_orient_matrix_UB_33      -0.0203421000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5971
_reflns_number_total             6764
_reflns_odcompleteness_completeness 88.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     31.07
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_collection       'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.724
_refine_diff_density_min         -1.190
_refine_diff_density_rms         0.178
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         6764
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0323
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0320P)²+11.0010P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0739
_refine_ls_wR_factor_ref         0.0781
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C32(H32), C3(H3), C4(H4), C6(H6), C5(H5), C20(H20), C18(H18), C19(H19),
 C26(H26), C17(H17), C16(H16), C23(H23), C24(H24), C25(H25), C28(H28), C34(H34),
  C13(H13), C14(H14), C10(H10), C22(H22), C31(H31), C37(H37), C36(H36),
 C30(H30), C29(H29), C35(H35), C12(H12), C11(H11), C38(H38)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
W1 W 0.70714(2) 0.53839(2) 0.21709(2) 0.01591(8) Uani 1 1 d . . . . .
Au1 Au 0.49302(2) 0.24510(2) 0.27934(2) 0.02289(8) Uani 1 1 d . . . . .
Cl1 Cl 0.52697(12) 0.16546(7) 0.17691(10) 0.0275(3) Uani 1 1 d . . . . .
P2 P 0.44881(11) 0.31870(7) 0.37943(10) 0.0170(3) Uani 1 1 d . . . . .
P1 P 0.67048(11) 0.43224(7) 0.13446(10) 0.0162(3) Uani 1 1 d . . . . .
O2 O 0.8532(3) 0.6154(2) 0.0914(3) 0.0347(11) Uani 1 1 d . . . . .
N3 N 0.5089(4) 0.5121(2) 0.3287(3) 0.0194(11) Uani 1 1 d . . . . .
O3 O 0.5285(4) 0.6361(2) 0.1396(3) 0.0342(11) Uani 1 1 d . . . . .
O1 O 0.7198(4) 0.6523(2) 0.3580(3) 0.0353(11) Uani 1 1 d . . . . .
N1 N 0.5890(3) 0.4165(2) 0.3196(3) 0.0147(10) Uani 1 1 d . . . . .
O4 O 0.9278(4) 0.4776(2) 0.2851(3) 0.0407(12) Uani 1 1 d . . . . .
C8 C 0.4451(4) 0.4653(3) 0.3661(4) 0.0153(12) Uani 1 1 d . . . . .
C32 C 0.2473(5) 0.3052(3) 0.4492(4) 0.0248(14) Uani 1 1 d . . . . .
H32 H 0.2821 0.2823 0.4964 0.030 Uiso 1 1 calc R . . . .
C3 C 0.7914(4) 0.3215(3) 0.2007(4) 0.0212(13) Uani 1 1 d . . . . .
H3 H 0.8201 0.3185 0.1444 0.025 Uiso 1 1 calc R . . . .
C7 C 0.4953(4) 0.4037(3) 0.3602(4) 0.0166(12) Uani 1 1 d . . . . .
N2 N 0.5944(4) 0.4828(2) 0.3009(3) 0.0191(11) Uani 1 1 d . . . . .
C4 C 0.8292(5) 0.2793(3) 0.2670(4) 0.0245(14) Uani 1 1 d . . . . .
H4 H 0.8814 0.2466 0.2550 0.029 Uiso 1 1 calc R . . . .
C6 C 0.7126(4) 0.3310(3) 0.3665(4) 0.0222(13) Uani 1 1 d . . . . .
H6 H 0.6860 0.3348 0.4235 0.027 Uiso 1 1 calc R . . . .
C5 C 0.7917(4) 0.2845(3) 0.3495(4) 0.0240(14) Uani 1 1 d . . . . .
H5 H 0.8194 0.2565 0.3949 0.029 Uiso 1 1 calc R . . . .
C20 C 0.4533(5) 0.4531(3) 0.0952(4) 0.0250(14) Uani 1 1 d . . . . .
H20 H 0.4689 0.4994 0.1000 0.030 Uiso 1 1 calc R . . . .
C9 C 0.3437(4) 0.4886(3) 0.3993(4) 0.0180(12) Uani 1 1 d . . . . .
C18 C 0.3269(5) 0.3654(3) 0.0684(4) 0.0303(16) Uani 1 1 d . . . . .
H18 H 0.2562 0.3515 0.0543 0.036 Uiso 1 1 calc R . . . .
C1 C 0.6733(4) 0.3715(3) 0.2998(4) 0.0167(12) Uani 1 1 d . . . . .
C19 C 0.3497(5) 0.4322(3) 0.0752(4) 0.0307(16) Uani 1 1 d . . . . .
H19 H 0.2948 0.4643 0.0663 0.037 Uiso 1 1 calc R . . . .
C40 C 0.7983(4) 0.5869(3) 0.1374(4) 0.0214(13) Uani 1 1 d . . . . .
C26 C 0.6989(5) 0.3797(3) -0.0355(4) 0.0270(14) Uani 1 1 d . . . . .
H26 H 0.6302 0.3605 -0.0329 0.032 Uiso 1 1 calc R . . . .
C17 C 0.4051(5) 0.3188(3) 0.0819(4) 0.0288(15) Uani 1 1 d . . . . .
H17 H 0.3879 0.2727 0.0783 0.035 Uiso 1 1 calc R . . . .
C16 C 0.5084(5) 0.3379(3) 0.1005(4) 0.0227(13) Uani 1 1 d . . . . .
H16 H 0.5625 0.3051 0.1083 0.027 Uiso 1 1 calc R . . . .
C2 C 0.7121(4) 0.3680(3) 0.2159(4) 0.0157(12) Uani 1 1 d . . . . .
C23 C 0.9027(5) 0.4333(3) -0.0439(5) 0.0347(16) Uani 1 1 d . . . . .
H23 H 0.9727 0.4506 -0.0462 0.042 Uiso 1 1 calc R . . . .
C24 C 0.8572(5) 0.4012(3) -0.1160(4) 0.0316(16) Uani 1 1 d . . . . .
H24 H 0.8950 0.3978 -0.1683 0.038 Uiso 1 1 calc R . . . .
C25 C 0.7570(6) 0.3743(3) -0.1116(4) 0.0334(16) Uani 1 1 d . . . . .
H25 H 0.7266 0.3516 -0.1609 0.040 Uiso 1 1 calc R . . . .
C15 C 0.5338(4) 0.4061(3) 0.1080(4) 0.0210(13) Uani 1 1 d . . . . .
C28 C 0.2528(5) 0.3588(3) 0.3095(4) 0.0257(14) Uani 1 1 d . . . . .
H28 H 0.2911 0.3723 0.2603 0.031 Uiso 1 1 calc R . . . .
C41 C 0.5877(4) 0.5964(3) 0.1658(4) 0.0203(13) Uani 1 1 d . . . . .
C27 C 0.3058(4) 0.3287(3) 0.3802(4) 0.0203(13) Uani 1 1 d . . . . .
C34 C 0.5216(5) 0.3448(3) 0.5523(4) 0.0228(13) Uani 1 1 d . . . . .
H34 H 0.5143 0.3909 0.5389 0.027 Uiso 1 1 calc R . . . .
C13 C 0.1864(6) 0.5551(4) 0.3742(5) 0.0405(18) Uani 1 1 d . . . . .
H13 H 0.1453 0.5846 0.3380 0.049 Uiso 1 1 calc R . . . .
C14 C 0.2819(5) 0.5310(3) 0.3458(4) 0.0249(14) Uani 1 1 d . . . . .
H14 H 0.3055 0.5432 0.2899 0.030 Uiso 1 1 calc R . . . .
C10 C 0.3074(5) 0.4704(3) 0.4800(4) 0.0263(14) Uani 1 1 d . . . . .
H10 H 0.3486 0.4415 0.5169 0.032 Uiso 1 1 calc R . . . .
C22 C 0.8470(5) 0.4402(3) 0.0313(4) 0.0238(14) Uani 1 1 d . . . . .
H22 H 0.8787 0.4629 0.0801 0.029 Uiso 1 1 calc R . . . .
C31 C 0.1375(5) 0.3153(3) 0.4491(5) 0.0329(16) Uani 1 1 d . . . . .
H31 H 0.0978 0.3001 0.4967 0.039 Uiso 1 1 calc R . . . .
C37 C 0.5439(5) 0.2100(3) 0.5915(4) 0.0279(15) Uani 1 1 d . . . . .
H37 H 0.5512 0.1639 0.6053 0.034 Uiso 1 1 calc R . . . .
C36 C 0.5694(5) 0.2578(3) 0.6542(4) 0.0297(15) Uani 1 1 d . . . . .
H36 H 0.5948 0.2444 0.7106 0.036 Uiso 1 1 calc R . . . .
C30 C 0.0878(5) 0.3469(3) 0.3805(5) 0.0361(17) Uani 1 1 d . . . . .
H30 H 0.0132 0.3537 0.3809 0.043 Uiso 1 1 calc R . . . .
C42 C 0.8449(5) 0.4961(3) 0.2634(4) 0.0263(14) Uani 1 1 d . . . . .
C21 C 0.7439(4) 0.4140(3) 0.0365(4) 0.0190(13) Uani 1 1 d . . . . .
C29 C 0.1430(5) 0.3694(3) 0.3107(4) 0.0322(16) Uani 1 1 d . . . . .
H29 H 0.1070 0.3919 0.2637 0.039 Uiso 1 1 calc R . . . .
C35 C 0.5579(5) 0.3248(3) 0.6349(4) 0.0279(15) Uani 1 1 d . . . . .
H35 H 0.5749 0.3574 0.6782 0.033 Uiso 1 1 calc R . . . .
C12 C 0.1504(5) 0.5369(3) 0.4544(5) 0.0370(17) Uani 1 1 d . . . . .
H12 H 0.0845 0.5534 0.4734 0.044 Uiso 1 1 calc R . . . .
C33 C 0.4958(4) 0.2967(3) 0.4891(4) 0.0180(12) Uani 1 1 d . . . . .
C39 C 0.7207(5) 0.6110(3) 0.3068(4) 0.0236(14) Uani 1 1 d . . . . .
C11 C 0.2103(5) 0.4946(4) 0.5070(5) 0.0343(16) Uani 1 1 d . . . . .
H11 H 0.1852 0.4817 0.5622 0.041 Uiso 1 1 calc R . . . .
C38 C 0.5079(5) 0.2292(3) 0.5086(4) 0.0238(14) Uani 1 1 d . . . . .
H38 H 0.4915 0.1965 0.4653 0.029 Uiso 1 1 calc R . . . .


_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
W1 P1 2.5080(15) . ?
W1 N2 2.244(5) . ?
W1 C40 1.964(6) . ?
W1 C41 2.035(6) . ?
W1 C42 2.034(6) . ?
W1 C39 2.004(7) . ?
Au1 Cl1 2.2893(15) . ?
Au1 P2 2.2134(15) . ?
P2 C7 1.827(6) . ?
P2 C27 1.812(6) . ?
P2 C33 1.816(6) . ?
P1 C2 1.854(6) . ?
P1 C15 1.830(6) . ?
P1 C21 1.830(6) . ?
O2 C40 1.157(7) . ?
N3 C8 1.374(7) . ?
N3 N2 1.312(6) . ?
O3 C41 1.151(7) . ?
O1 C39 1.141(7) . ?
N1 C7 1.378(7) . ?
N1 N2 1.360(6) . ?
N1 C1 1.434(7) . ?
O4 C42 1.145(7) . ?
C8 C7 1.391(7) . ?
C8 C9 1.469(7) . ?
C32 H32 0.9500 . ?
C32 C27 1.393(8) . ?
C32 C31 1.397(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.392(8) . ?
C3 C2 1.391(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.370(9) . ?
C6 H6 0.9500 . ?
C6 C5 1.396(8) . ?
C6 C1 1.382(8) . ?
C5 H5 0.9500 . ?
C20 H20 0.9500 . ?
C20 C19 1.392(8) . ?
C20 C15 1.391(8) . ?
C9 C14 1.396(8) . ?
C9 C10 1.383(8) . ?
C18 H18 0.9500 . ?
C18 C19 1.371(9) . ?
C18 C17 1.367(9) . ?
C1 C2 1.395(8) . ?
C19 H19 0.9500 . ?
C26 H26 0.9500 . ?
C26 C25 1.403(9) . ?
C26 C21 1.402(8) . ?
C17 H17 0.9500 . ?
C17 C16 1.375(8) . ?
C16 H16 0.9500 . ?
C16 C15 1.406(8) . ?
C23 H23 0.9500 . ?
C23 C24 1.384(9) . ?
C23 C22 1.378(9) . ?
C24 H24 0.9500 . ?
C24 C25 1.376(9) . ?
C25 H25 0.9500 . ?
C28 H28 0.9500 . ?
C28 C27 1.390(8) . ?
C28 C29 1.398(9) . ?
C34 H34 0.9500 . ?
C34 C35 1.388(8) . ?
C34 C33 1.396(8) . ?
C13 H13 0.9500 . ?
C13 C14 1.381(9) . ?
C13 C12 1.376(10) . ?
C14 H14 0.9500 . ?
C10 H10 0.9500 . ?
C10 C11 1.392(9) . ?
C22 H22 0.9500 . ?
C22 C21 1.405(8) . ?
C31 H31 0.9500 . ?
C31 C30 1.360(9) . ?
C37 H37 0.9500 . ?
C37 C36 1.385(9) . ?
C37 C38 1.388(8) . ?
C36 H36 0.9500 . ?
C36 C35 1.382(8) . ?
C30 H30 0.9500 . ?
C30 C29 1.375(10) . ?
C29 H29 0.9500 . ?
C35 H35 0.9500 . ?
C12 H12 0.9500 . ?
C12 C11 1.375(10) . ?
C33 C38 1.389(8) . ?
C11 H11 0.9500 . ?
C38 H38 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
N2 W1 P1 76.14(12) . . ?
C40 W1 P1 101.86(18) . . ?
C40 W1 N2 176.10(19) . . ?
C40 W1 C41 85.3(2) . . ?
C40 W1 C42 85.0(2) . . ?
C40 W1 C39 91.8(2) . . ?
C41 W1 P1 99.73(16) . . ?
C41 W1 N2 91.7(2) . . ?
C42 W1 P1 87.81(18) . . ?
C42 W1 N2 98.2(2) . . ?
C42 W1 C41 168.8(2) . . ?
C39 W1 P1 166.05(17) . . ?
C39 W1 N2 90.4(2) . . ?
C39 W1 C41 83.9(2) . . ?
C39 W1 C42 90.8(2) . . ?
P2 Au1 Cl1 175.86(5) . . ?
C7 P2 Au1 114.69(19) . . ?
C27 P2 Au1 110.71(19) . . ?
C27 P2 C7 102.9(3) . . ?
C27 P2 C33 108.1(3) . . ?
C33 P2 Au1 113.47(19) . . ?
C33 P2 C7 106.3(3) . . ?
C2 P1 W1 101.87(18) . . ?
C15 P1 W1 120.5(2) . . ?
C15 P1 C2 101.0(3) . . ?
C21 P1 W1 119.63(19) . . ?
C21 P1 C2 106.0(3) . . ?
C21 P1 C15 105.2(3) . . ?
N2 N3 C8 109.3(4) . . ?
C7 N1 C1 129.1(5) . . ?
N2 N1 C7 109.2(4) . . ?
N2 N1 C1 121.7(4) . . ?
N3 C8 C7 107.7(5) . . ?
N3 C8 C9 117.2(5) . . ?
C7 C8 C9 135.0(5) . . ?
C27 C32 H32 119.9 . . ?
C27 C32 C31 120.1(6) . . ?
C31 C32 H32 119.9 . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.8(6) . . ?
N1 C7 P2 122.1(4) . . ?
N1 C7 C8 105.2(5) . . ?
C8 C7 P2 131.8(4) . . ?
N3 N2 W1 120.5(4) . . ?
N3 N2 N1 108.6(4) . . ?
N1 N2 W1 130.0(3) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.5(5) . . ?
C5 C4 H4 119.8 . . ?
C5 C6 H6 120.3 . . ?
C1 C6 H6 120.3 . . ?
C1 C6 C5 119.4(6) . . ?
C4 C5 C6 119.8(5) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C19 C20 H20 120.0 . . ?
C15 C20 H20 120.0 . . ?
C15 C20 C19 120.0(6) . . ?
C14 C9 C8 117.5(5) . . ?
C10 C9 C8 123.2(5) . . ?
C10 C9 C14 119.3(5) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C17 C18 C19 120.4(5) . . ?
C6 C1 N1 117.3(5) . . ?
C6 C1 C2 121.7(5) . . ?
C2 C1 N1 121.0(5) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 C20 120.1(6) . . ?
C18 C19 H19 120.0 . . ?
O2 C40 W1 179.0(5) . . ?
C25 C26 H26 120.5 . . ?
C21 C26 H26 120.5 . . ?
C21 C26 C25 119.0(6) . . ?
C18 C17 H17 119.6 . . ?
C18 C17 C16 120.8(6) . . ?
C16 C17 H17 119.6 . . ?
C17 C16 H16 120.1 . . ?
C17 C16 C15 119.8(6) . . ?
C15 C16 H16 120.1 . . ?
C3 C2 P1 122.6(4) . . ?
C3 C2 C1 117.8(5) . . ?
C1 C2 P1 119.1(4) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.5(6) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 C23 119.7(6) . . ?
C25 C24 H24 120.2 . . ?
C26 C25 H25 119.4 . . ?
C24 C25 C26 121.2(6) . . ?
C24 C25 H25 119.4 . . ?
C20 C15 P1 120.9(5) . . ?
C20 C15 C16 118.9(5) . . ?
C16 C15 P1 120.3(4) . . ?
C27 C28 H28 119.9 . . ?
C27 C28 C29 120.1(6) . . ?
C29 C28 H28 119.9 . . ?
O3 C41 W1 171.2(5) . . ?
C32 C27 P2 121.4(5) . . ?
C28 C27 P2 119.4(5) . . ?
C28 C27 C32 119.1(5) . . ?
C35 C34 H34 120.2 . . ?
C35 C34 C33 119.6(6) . . ?
C33 C34 H34 120.2 . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C12 C13 C14 120.5(6) . . ?
C9 C14 H14 120.0 . . ?
C13 C14 C9 120.0(6) . . ?
C13 C14 H14 120.0 . . ?
C9 C10 H10 120.1 . . ?
C9 C10 C11 119.9(6) . . ?
C11 C10 H10 120.1 . . ?
C23 C22 H22 119.7 . . ?
C23 C22 C21 120.6(6) . . ?
C21 C22 H22 119.7 . . ?
C32 C31 H31 120.2 . . ?
C30 C31 C32 119.6(6) . . ?
C30 C31 H31 120.2 . . ?
C36 C37 H37 119.9 . . ?
C36 C37 C38 120.2(6) . . ?
C38 C37 H37 119.9 . . ?
C37 C36 H36 119.9 . . ?
C35 C36 C37 120.2(6) . . ?
C35 C36 H36 119.9 . . ?
C31 C30 H30 119.2 . . ?
C31 C30 C29 121.6(6) . . ?
C29 C30 H30 119.2 . . ?
O4 C42 W1 172.8(6) . . ?
C26 C21 P1 122.9(4) . . ?
C26 C21 C22 119.0(6) . . ?
C22 C21 P1 117.9(4) . . ?
C28 C29 H29 120.4 . . ?
C30 C29 C28 119.3(6) . . ?
C30 C29 H29 120.4 . . ?
C34 C35 H35 119.9 . . ?
C36 C35 C34 120.2(6) . . ?
C36 C35 H35 119.9 . . ?
C13 C12 H12 120.1 . . ?
C11 C12 C13 119.7(6) . . ?
C11 C12 H12 120.1 . . ?
C34 C33 P2 122.3(4) . . ?
C38 C33 P2 117.6(4) . . ?
C38 C33 C34 120.1(5) . . ?
O1 C39 W1 174.6(5) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 C10 120.5(7) . . ?
C12 C11 H11 119.7 . . ?
C37 C38 C33 119.7(6) . . ?
C37 C38 H38 120.2 . . ?
C33 C38 H38 120.2 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.532
_oxdiff_exptl_absorpt_empirical_full_min 0.707
####################################################################### 
# 
# 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_msb-rk-03-69-W-PP
_database_code_depnum_ccdc_archive 'CCDC 1832218'
_audit_update_record             
;
2018-03-24 deposited with the CCDC.
2018-07-06 downloaded from the CCDC.
;
_audit_creation_date             2017-07-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H29 N3 O4 P2 W, C H Cl3'
_chemical_formula_sum            'C43 H30 Cl3 N3 O4 P2 W'
_chemical_formula_weight         1004.84
_chemical_melting_point          ?
_chemical_oxdiff_formula         C34H54N3P2W1O4
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'
Cl Cl 0.1484 0.1585 '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'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   14.1865(3)
_cell_length_b                   11.2881(3)
_cell_length_c                   25.1974(9)
_cell_angle_alpha                90
_cell_angle_beta                 97.169(2)
_cell_angle_gamma                90
_cell_volume                     4003.53(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13758
_cell_measurement_temperature    100
_cell_measurement_theta_max      31.0710
_cell_measurement_theta_min      2.2910
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.213
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.03821
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1984
_exptl_crystal_size_max          0.224
_exptl_crystal_size_mid          0.119
_exptl_crystal_size_min          0.097
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_av_unetI/netI     0.0467
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            21398
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.979
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00  25.00   0.50    8.00    --  -20.00   0.00-180.00  270
  2  ω   -110.00  19.00   0.50    8.00    --  -20.00 -72.00-180.00  258
  3  ω    -80.00 -50.00   0.50    8.00    --  -20.00 -72.00 -36.00   60
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0406841000
_diffrn_orient_matrix_UB_12      -0.0264186000
_diffrn_orient_matrix_UB_13      0.0144896000
_diffrn_orient_matrix_UB_21      0.0183803000
_diffrn_orient_matrix_UB_22      0.0569953000
_diffrn_orient_matrix_UB_23      0.0072096000
_diffrn_orient_matrix_UB_31      -0.0233903000
_diffrn_orient_matrix_UB_32      -0.0011709000
_diffrn_orient_matrix_UB_33      0.0232961000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6023
_reflns_number_total             6857
_reflns_odcompleteness_completeness 84.20
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     31.10
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.576
_refine_diff_density_min         -1.796
_refine_diff_density_rms         0.164
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         6857
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0379
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0436P)²+13.3639P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0889
_refine_ls_wR_factor_ref         0.0950
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Ternary CH refined with riding coordinates:
 C43(H43)
2.b Aromatic/amide H refined with riding coordinates:
 C37(H37), C38(H38), C22(H22), C26(H26), C25(H25), C36(H36), C16(H16),
 C35(H35), C10(H10), C11(H11), C18(H18), C3(H3), C14(H14), C34(H34), C23(H23),
 C20(H20), C17(H17), C24(H24), C6(H6), C19(H19), C29(H29), C13(H13), C28(H28),
 C4(H4), C30(H30), C12(H12), C32(H32), C5(H5), C31(H31)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
W1 W 0.22699(2) 0.33770(2) 0.41984(2) 0.01499(9) Uani 1 1 d . . . . .
P2 P 0.19765(8) 0.41797(11) 0.32621(5) 0.0149(3) Uani 1 1 d . . . . .
P1 P 0.25658(8) 0.54811(12) 0.45180(5) 0.0152(3) Uani 1 1 d . . . . .
C37 C -0.0873(4) 0.3573(5) 0.2868(2) 0.0211(12) Uani 1 1 d . . . . .
H37 H -0.1305 0.2967 0.2938 0.025 Uiso 1 1 calc R . . . .
C38 C 0.0073(3) 0.3498(4) 0.3085(2) 0.0177(11) Uani 1 1 d . . . . .
H38 H 0.0283 0.2840 0.3303 0.021 Uiso 1 1 calc R . . . .
Cl3 Cl 0.1390(3) 0.5357(2) -0.00435(12) 0.1220(13) Uani 1 1 d . . . . .
C41 C 0.0896(4) 0.3688(5) 0.4297(2) 0.0207(11) Uani 1 1 d . . . . .
O4 O 0.4409(3) 0.2599(4) 0.41231(16) 0.0327(10) Uani 1 1 d . . . . .
C21 C 0.3572(3) 0.6383(5) 0.4369(2) 0.0189(11) Uani 1 1 d . . . . .
O3 O 0.0116(3) 0.3842(4) 0.43616(15) 0.0302(9) Uani 1 1 d . . . . .
N3 N 0.3154(3) 0.7313(4) 0.29092(17) 0.0198(9) Uani 1 1 d . . . . .
C22 C 0.4437(3) 0.5839(5) 0.4318(2) 0.0225(12) Uani 1 1 d . . . . .
H22 H 0.4485 0.4999 0.4319 0.027 Uiso 1 1 calc R . . . .
C33 C 0.0726(3) 0.4388(4) 0.29855(19) 0.0164(10) Uani 1 1 d . . . . .
N1 N 0.2102(3) 0.6653(3) 0.33758(16) 0.0142(9) Uani 1 1 d . . . . .
N2 N 0.2515(3) 0.7647(4) 0.32118(16) 0.0176(9) Uani 1 1 d . . . . .
Cl2 Cl 0.2769(3) 0.5664(3) 0.08278(19) 0.187(3) Uani 1 1 d . . . . .
O2 O 0.2538(2) 0.2346(4) 0.53700(15) 0.0275(9) Uani 1 1 d . . . . .
C26 C 0.3518(3) 0.7616(5) 0.4371(2) 0.0216(12) Uani 1 1 d . . . . .
H26 H 0.2930 0.7992 0.4408 0.026 Uiso 1 1 calc R . . . .
C42 C 0.3650(4) 0.2929(5) 0.4141(2) 0.0226(12) Uani 1 1 d . . . . .
C25 C 0.4313(4) 0.8301(5) 0.4319(2) 0.0272(13) Uani 1 1 d . . . . .
H25 H 0.4269 0.9140 0.4319 0.033 Uiso 1 1 calc R . . . .
Cl1 Cl 0.0815(5) 0.5969(3) 0.0953(2) 0.222(3) Uani 1 1 d . . . . .
C1 C 0.1390(3) 0.6818(4) 0.3733(2) 0.0176(11) Uani 1 1 d . . . . .
O1 O 0.1673(3) 0.0792(4) 0.38132(16) 0.0361(10) Uani 1 1 d . . . . .
C36 C -0.1189(4) 0.4527(5) 0.2550(2) 0.0224(12) Uani 1 1 d . . . . .
H36 H -0.1837 0.4575 0.2401 0.027 Uiso 1 1 calc R . . . .
C16 C 0.3393(3) 0.6286(5) 0.5538(2) 0.0199(11) Uani 1 1 d . . . . .
H16 H 0.3844 0.6687 0.5355 0.024 Uiso 1 1 calc R . . . .
C35 C -0.0558(4) 0.5413(5) 0.2449(2) 0.0236(12) Uani 1 1 d . . . . .
H35 H -0.0777 0.6077 0.2237 0.028 Uiso 1 1 calc R . . . .
C8 C 0.3165(3) 0.6097(5) 0.28784(19) 0.0158(10) Uani 1 1 d . . . . .
C9 C 0.3868(3) 0.5516(4) 0.2578(2) 0.0176(11) Uani 1 1 d . . . . .
C10 C 0.3995(3) 0.5950(5) 0.2071(2) 0.0205(11) Uani 1 1 d . . . . .
H10 H 0.3636 0.6612 0.1928 0.025 Uiso 1 1 calc R . . . .
C11 C 0.4643(4) 0.5419(5) 0.1778(2) 0.0233(12) Uani 1 1 d . . . . .
H11 H 0.4731 0.5719 0.1435 0.028 Uiso 1 1 calc R . . . .
C18 C 0.2804(4) 0.5802(5) 0.6368(2) 0.0241(12) Uani 1 1 d . . . . .
H18 H 0.2852 0.5868 0.6746 0.029 Uiso 1 1 calc R . . . .
C3 C 0.0812(3) 0.6644(4) 0.4578(2) 0.0186(11) Uani 1 1 d . . . . .
H3 H 0.0878 0.6369 0.4937 0.022 Uiso 1 1 calc R . . . .
C14 C 0.4406(3) 0.4566(5) 0.2782(2) 0.0187(11) Uani 1 1 d . . . . .
H14 H 0.4335 0.4277 0.3129 0.022 Uiso 1 1 calc R . . . .
C15 C 0.2647(3) 0.5647(4) 0.52480(19) 0.0155(10) Uani 1 1 d . . . . .
C34 C 0.0395(4) 0.5332(5) 0.2660(2) 0.0227(12) Uani 1 1 d . . . . .
H34 H 0.0827 0.5930 0.2579 0.027 Uiso 1 1 calc R . . . .
C23 C 0.5237(4) 0.6538(5) 0.4267(2) 0.0278(13) Uani 1 1 d . . . . .
H23 H 0.5828 0.6169 0.4230 0.033 Uiso 1 1 calc R . . . .
C20 C 0.1990(3) 0.5089(5) 0.5536(2) 0.0208(11) Uani 1 1 d . . . . .
H20 H 0.1486 0.4644 0.5349 0.025 Uiso 1 1 calc R . . . .
C17 C 0.3470(4) 0.6331(5) 0.6093(2) 0.0230(12) Uani 1 1 d . . . . .
H17 H 0.3993 0.6734 0.6286 0.028 Uiso 1 1 calc R . . . .
C2 C 0.1533(3) 0.6398(5) 0.4261(2) 0.0176(11) Uani 1 1 d . . . . .
C24 C 0.5174(4) 0.7755(6) 0.4268(2) 0.0316(14) Uani 1 1 d . . . . .
H24 H 0.5720 0.8222 0.4234 0.038 Uiso 1 1 calc R . . . .
C6 C 0.0594(3) 0.7475(5) 0.3542(2) 0.0219(12) Uani 1 1 d . . . . .
H6 H 0.0523 0.7764 0.3185 0.026 Uiso 1 1 calc R . . . .
C7 C 0.2470(3) 0.5651(5) 0.31695(19) 0.0163(10) Uani 1 1 d . . . . .
C19 C 0.2060(4) 0.5172(5) 0.6089(2) 0.0226(12) Uani 1 1 d . . . . .
H19 H 0.1600 0.4799 0.6276 0.027 Uiso 1 1 calc R . . . .
C40 C 0.2458(3) 0.2740(5) 0.4947(2) 0.0212(12) Uani 1 1 d . . . . .
C29 C 0.2596(4) 0.3158(5) 0.1778(2) 0.0258(12) Uani 1 1 d . . . . .
H29 H 0.2489 0.3451 0.1422 0.031 Uiso 1 1 calc R . . . .
C13 C 0.5049(3) 0.4025(5) 0.2489(2) 0.0220(12) Uani 1 1 d . . . . .
H13 H 0.5411 0.3366 0.2633 0.026 Uiso 1 1 calc R . . . .
C28 C 0.2231(3) 0.3762(5) 0.2189(2) 0.0208(11) Uani 1 1 d . . . . .
H28 H 0.1865 0.4459 0.2113 0.025 Uiso 1 1 calc R . . . .
C4 C 0.0012(4) 0.7274(5) 0.4383(2) 0.0235(12) Uani 1 1 d . . . . .
H4 H -0.0471 0.7408 0.4606 0.028 Uiso 1 1 calc R . . . .
C39 C 0.1888(4) 0.1743(5) 0.3950(2) 0.0229(12) Uani 1 1 d . . . . .
C30 C 0.3113(4) 0.2129(5) 0.1889(2) 0.0261(13) Uani 1 1 d . . . . .
H30 H 0.3371 0.1726 0.1609 0.031 Uiso 1 1 calc R . . . .
C12 C 0.5162(4) 0.4449(5) 0.1987(2) 0.0249(12) Uani 1 1 d . . . . .
H12 H 0.5597 0.4073 0.1783 0.030 Uiso 1 1 calc R . . . .
C32 C 0.2914(3) 0.2299(5) 0.2816(2) 0.0200(11) Uani 1 1 d . . . . .
H32 H 0.3029 0.2001 0.3171 0.024 Uiso 1 1 calc R . . . .
C5 C -0.0096(4) 0.7713(5) 0.3867(2) 0.0244(12) Uani 1 1 d . . . . .
H5 H -0.0638 0.8172 0.3738 0.029 Uiso 1 1 calc R . . . .
C27 C 0.2405(3) 0.3342(4) 0.2715(2) 0.0176(11) Uani 1 1 d . . . . .
C31 C 0.3257(4) 0.1687(4) 0.2401(2) 0.0191(11) Uani 1 1 d . . . . .
H31 H 0.3591 0.0963 0.2472 0.023 Uiso 1 1 calc R . . . .
C43 C 0.1673(7) 0.6119(8) 0.0537(3) 0.072(3) Uani 1 1 d . . . . .
H43 H 0.1719 0.6977 0.0446 0.087 Uiso 1 1 calc R . . . .


_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
W1 P2 2.5131(13) . ?
W1 P1 2.5263(13) . ?
W1 C41 2.027(5) . ?
W1 C42 2.045(5) . ?
W1 C40 2.006(6) . ?
W1 C39 2.000(6) . ?
P2 C33 1.838(5) . ?
P2 C7 1.828(5) . ?
P2 C27 1.836(5) . ?
P1 C21 1.829(5) . ?
P1 C15 1.838(5) . ?
P1 C2 1.844(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.386(7) . ?
C37 C36 1.383(7) . ?
C38 H38 0.9500 . ?
C38 C33 1.410(7) . ?
Cl3 C43 1.700(9) . ?
C41 O3 1.151(6) . ?
O4 C42 1.145(6) . ?
C21 C22 1.393(7) . ?
C21 C26 1.395(8) . ?
N3 N2 1.311(6) . ?
N3 C8 1.375(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.402(7) . ?
C33 C34 1.391(7) . ?
N1 N2 1.354(5) . ?
N1 C1 1.447(6) . ?
N1 C7 1.375(6) . ?
Cl2 C43 1.713(9) . ?
O2 C40 1.146(6) . ?
C26 H26 0.9500 . ?
C26 C25 1.387(7) . ?
C25 H25 0.9500 . ?
C25 C24 1.387(8) . ?
Cl1 C43 1.712(11) . ?
C1 C2 1.403(7) . ?
C1 C6 1.387(7) . ?
O1 C39 1.157(7) . ?
C36 H36 0.9500 . ?
C36 C35 1.387(7) . ?
C16 H16 0.9500 . ?
C16 C15 1.408(7) . ?
C16 C17 1.389(7) . ?
C35 H35 0.9500 . ?
C35 C34 1.393(7) . ?
C8 C9 1.478(7) . ?
C8 C7 1.395(7) . ?
C9 C10 1.399(7) . ?
C9 C14 1.379(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.386(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.387(8) . ?
C18 H18 0.9500 . ?
C18 C17 1.376(7) . ?
C18 C19 1.389(7) . ?
C3 H3 0.9500 . ?
C3 C2 1.401(7) . ?
C3 C4 1.377(7) . ?
C14 H14 0.9500 . ?
C14 C13 1.384(7) . ?
C15 C20 1.401(7) . ?
C34 H34 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.377(8) . ?
C20 H20 0.9500 . ?
C20 C19 1.386(7) . ?
C17 H17 0.9500 . ?
C24 H24 0.9500 . ?
C6 H6 0.9500 . ?
C6 C5 1.378(7) . ?
C19 H19 0.9500 . ?
C29 H29 0.9500 . ?
C29 C28 1.392(8) . ?
C29 C30 1.383(8) . ?
C13 H13 0.9500 . ?
C13 C12 1.381(7) . ?
C28 H28 0.9500 . ?
C28 C27 1.400(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.383(8) . ?
C30 H30 0.9500 . ?
C30 C31 1.376(8) . ?
C12 H12 0.9500 . ?
C32 H32 0.9500 . ?
C32 C27 1.389(7) . ?
C32 C31 1.391(7) . ?
C5 H5 0.9500 . ?
C31 H31 0.9500 . ?
C43 H43 1.0000 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 W1 P1 87.81(4) . . ?
C41 W1 P2 90.23(15) . . ?
C41 W1 P1 85.53(15) . . ?
C41 W1 C42 174.8(2) . . ?
C42 W1 P2 94.02(15) . . ?
C42 W1 P1 97.61(16) . . ?
C40 W1 P2 178.09(14) . . ?
C40 W1 P1 92.27(16) . . ?
C40 W1 C41 87.9(2) . . ?
C40 W1 C42 87.9(2) . . ?
C39 W1 P2 91.80(15) . . ?
C39 W1 P1 173.87(15) . . ?
C39 W1 C41 88.3(2) . . ?
C39 W1 C42 88.5(2) . . ?
C39 W1 C40 87.9(2) . . ?
C33 P2 W1 116.16(16) . . ?
C7 P2 W1 115.22(16) . . ?
C7 P2 C33 101.7(2) . . ?
C7 P2 C27 101.8(2) . . ?
C27 P2 W1 119.18(17) . . ?
C27 P2 C33 100.1(2) . . ?
C21 P1 W1 124.09(18) . . ?
C21 P1 C15 101.3(2) . . ?
C21 P1 C2 102.8(2) . . ?
C15 P1 W1 113.71(17) . . ?
C15 P1 C2 104.0(2) . . ?
C2 P1 W1 108.84(16) . . ?
C38 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?
C36 C37 C38 120.3(5) . . ?
C37 C38 H38 119.6 . . ?
C37 C38 C33 120.8(5) . . ?
C33 C38 H38 119.6 . . ?
O3 C41 W1 178.4(5) . . ?
C22 C21 P1 119.5(4) . . ?
C22 C21 C26 119.3(5) . . ?
C26 C21 P1 120.7(4) . . ?
N2 N3 C8 109.5(4) . . ?
C21 C22 H22 120.2 . . ?
C21 C22 C23 119.6(5) . . ?
C23 C22 H22 120.2 . . ?
C38 C33 P2 117.8(4) . . ?
C34 C33 P2 124.1(4) . . ?
C34 C33 C38 118.0(4) . . ?
N2 N1 C1 116.5(4) . . ?
N2 N1 C7 111.6(4) . . ?
C7 N1 C1 131.9(4) . . ?
N3 N2 N1 107.2(4) . . ?
C21 C26 H26 119.7 . . ?
C25 C26 C21 120.7(5) . . ?
C25 C26 H26 119.7 . . ?
O4 C42 W1 175.0(5) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 C26 119.8(5) . . ?
C24 C25 H25 120.1 . . ?
C2 C1 N1 121.2(4) . . ?
C6 C1 N1 117.0(4) . . ?
C6 C1 C2 121.7(5) . . ?
C37 C36 H36 120.1 . . ?
C37 C36 C35 119.8(5) . . ?
C35 C36 H36 120.1 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C17 C16 C15 120.1(5) . . ?
C36 C35 H35 120.0 . . ?
C36 C35 C34 120.1(5) . . ?
C34 C35 H35 120.0 . . ?
N3 C8 C9 119.0(4) . . ?
N3 C8 C7 108.5(4) . . ?
C7 C8 C9 132.5(5) . . ?
C10 C9 C8 119.0(4) . . ?
C14 C9 C8 122.1(4) . . ?
C14 C9 C10 118.9(5) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.3(5) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 120.1 . . ?
C10 C11 C12 119.7(5) . . ?
C12 C11 H11 120.1 . . ?
C17 C18 H18 120.2 . . ?
C17 C18 C19 119.6(5) . . ?
C19 C18 H18 120.2 . . ?
C2 C3 H3 119.1 . . ?
C4 C3 H3 119.1 . . ?
C4 C3 C2 121.8(5) . . ?
C9 C14 H14 119.5 . . ?
C9 C14 C13 121.0(5) . . ?
C13 C14 H14 119.5 . . ?
C16 C15 P1 121.4(4) . . ?
C20 C15 P1 120.7(4) . . ?
C20 C15 C16 117.8(4) . . ?
C33 C34 C35 121.0(5) . . ?
C33 C34 H34 119.5 . . ?
C35 C34 H34 119.5 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.5(5) . . ?
C24 C23 H23 119.8 . . ?
C15 C20 H20 119.3 . . ?
C19 C20 C15 121.4(5) . . ?
C19 C20 H20 119.3 . . ?
C16 C17 H17 119.4 . . ?
C18 C17 C16 121.1(5) . . ?
C18 C17 H17 119.4 . . ?
C1 C2 P1 122.5(4) . . ?
C3 C2 P1 121.0(4) . . ?
C3 C2 C1 116.4(4) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 C25 120.1(5) . . ?
C23 C24 H24 119.9 . . ?
C1 C6 H6 119.8 . . ?
C5 C6 C1 120.4(5) . . ?
C5 C6 H6 119.8 . . ?
N1 C7 P2 122.0(4) . . ?
N1 C7 C8 103.2(4) . . ?
C8 C7 P2 134.6(4) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 C18 119.8(5) . . ?
C20 C19 H19 120.1 . . ?
O2 C40 W1 177.4(4) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 H29 120.1 . . ?
C30 C29 C28 119.9(5) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 C14 119.7(5) . . ?
C12 C13 H13 120.2 . . ?
C29 C28 H28 120.0 . . ?
C29 C28 C27 120.1(5) . . ?
C27 C28 H28 120.0 . . ?
C3 C4 H4 119.6 . . ?
C3 C4 C5 120.7(5) . . ?
C5 C4 H4 119.6 . . ?
O1 C39 W1 179.0(5) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 C29 120.5(5) . . ?
C31 C30 H30 119.8 . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.3(5) . . ?
C13 C12 H12 119.9 . . ?
C27 C32 H32 119.8 . . ?
C27 C32 C31 120.4(5) . . ?
C31 C32 H32 119.8 . . ?
C6 C5 C4 119.0(5) . . ?
C6 C5 H5 120.5 . . ?
C4 C5 H5 120.5 . . ?
C28 C27 P2 120.1(4) . . ?
C32 C27 P2 120.8(4) . . ?
C32 C27 C28 119.1(5) . . ?
C30 C31 C32 120.0(5) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
Cl3 C43 Cl2 108.7(6) . . ?
Cl3 C43 Cl1 111.6(6) . . ?
Cl3 C43 H43 107.9 . . ?
Cl2 C43 H43 107.9 . . ?
Cl1 C43 Cl2 112.6(6) . . ?
Cl1 C43 H43 107.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
W1 P2 C33 C38 -41.6(4) . . . . ?
W1 P2 C33 C34 142.2(4) . . . . ?
W1 P2 C7 N1 -70.4(4) . . . . ?
W1 P2 C7 C8 115.7(5) . . . . ?
W1 P2 C27 C28 178.7(3) . . . . ?
W1 P2 C27 C32 -2.3(5) . . . . ?
W1 P1 C21 C22 -32.7(5) . . . . ?
W1 P1 C21 C26 155.3(3) . . . . ?
W1 P1 C15 C16 131.9(4) . . . . ?
W1 P1 C15 C20 -44.9(4) . . . . ?
W1 P1 C2 C1 -78.7(4) . . . . ?
W1 P1 C2 C3 96.9(4) . . . . ?
P2 C33 C34 C35 177.9(4) . . . . ?
P1 C21 C22 C23 -172.6(4) . . . . ?
P1 C21 C26 C25 172.5(4) . . . . ?
P1 C15 C20 C19 177.8(4) . . . . ?
C37 C38 C33 P2 -177.1(4) . . . . ?
C37 C38 C33 C34 -0.7(7) . . . . ?
C37 C36 C35 C34 1.2(8) . . . . ?
C38 C37 C36 C35 -0.2(8) . . . . ?
C38 C33 C34 C35 1.7(8) . . . . ?
C21 P1 C15 C16 -3.5(5) . . . . ?
C21 P1 C15 C20 179.7(4) . . . . ?
C21 P1 C2 C1 54.6(5) . . . . ?
C21 P1 C2 C3 -129.9(4) . . . . ?
C21 C22 C23 C24 0.3(8) . . . . ?
C21 C26 C25 C24 -0.4(8) . . . . ?
N3 C8 C9 C10 -46.3(6) . . . . ?
N3 C8 C9 C14 133.3(5) . . . . ?
N3 C8 C7 P2 172.6(4) . . . . ?
N3 C8 C7 N1 -2.1(5) . . . . ?
C22 C21 C26 C25 0.5(8) . . . . ?
C22 C23 C24 C25 -0.2(9) . . . . ?
C33 P2 C7 N1 56.1(4) . . . . ?
C33 P2 C7 C8 -117.8(5) . . . . ?
C33 P2 C27 C28 51.0(4) . . . . ?
C33 P2 C27 C32 -130.0(4) . . . . ?
N1 C1 C2 P1 -6.5(7) . . . . ?
N1 C1 C2 C3 177.7(4) . . . . ?
N1 C1 C6 C5 -177.2(5) . . . . ?
N2 N3 C8 C9 -177.1(4) . . . . ?
N2 N3 C8 C7 1.6(5) . . . . ?
N2 N1 C1 C2 -114.8(5) . . . . ?
N2 N1 C1 C6 60.9(6) . . . . ?
N2 N1 C7 P2 -173.7(3) . . . . ?
N2 N1 C7 C8 1.8(5) . . . . ?
C26 C21 C22 C23 -0.4(8) . . . . ?
C26 C25 C24 C23 0.3(9) . . . . ?
C1 N1 N2 N3 177.9(4) . . . . ?
C1 N1 C7 P2 7.7(7) . . . . ?
C1 N1 C7 C8 -176.7(5) . . . . ?
C1 C6 C5 C4 -0.8(8) . . . . ?
C36 C37 C38 C33 0.0(8) . . . . ?
C36 C35 C34 C33 -2.0(8) . . . . ?
C16 C15 C20 C19 0.9(7) . . . . ?
C8 N3 N2 N1 -0.5(5) . . . . ?
C8 C9 C10 C11 -179.5(5) . . . . ?
C8 C9 C14 C13 179.0(4) . . . . ?
C9 C8 C7 P2 -8.9(9) . . . . ?
C9 C8 C7 N1 176.4(5) . . . . ?
C9 C10 C11 C12 0.4(8) . . . . ?
C9 C14 C13 C12 0.6(7) . . . . ?
C10 C9 C14 C13 -1.5(7) . . . . ?
C10 C11 C12 C13 -1.3(8) . . . . ?
C3 C4 C5 C6 2.3(8) . . . . ?
C14 C9 C10 C11 0.9(7) . . . . ?
C14 C13 C12 C11 0.8(8) . . . . ?
C15 P1 C21 C22 96.4(4) . . . . ?
C15 P1 C21 C26 -75.7(4) . . . . ?
C15 P1 C2 C1 159.8(4) . . . . ?
C15 P1 C2 C3 -24.6(5) . . . . ?
C15 C16 C17 C18 -2.9(8) . . . . ?
C15 C20 C19 C18 -1.2(8) . . . . ?
C17 C16 C15 P1 -175.8(4) . . . . ?
C17 C16 C15 C20 1.1(7) . . . . ?
C17 C18 C19 C20 -0.5(8) . . . . ?
C2 P1 C21 C22 -156.3(4) . . . . ?
C2 P1 C21 C26 31.6(5) . . . . ?
C2 P1 C15 C16 -109.9(4) . . . . ?
C2 P1 C15 C20 73.3(4) . . . . ?
C2 C1 C6 C5 -1.5(8) . . . . ?
C2 C3 C4 C5 -1.6(8) . . . . ?
C6 C1 C2 P1 177.9(4) . . . . ?
C6 C1 C2 C3 2.2(7) . . . . ?
C7 P2 C33 C38 -167.5(4) . . . . ?
C7 P2 C33 C34 16.4(5) . . . . ?
C7 P2 C27 C28 -53.4(4) . . . . ?
C7 P2 C27 C32 125.7(4) . . . . ?
C7 N1 N2 N3 -0.9(5) . . . . ?
C7 N1 C1 C2 63.7(7) . . . . ?
C7 N1 C1 C6 -120.6(6) . . . . ?
C7 C8 C9 C10 135.4(6) . . . . ?
C7 C8 C9 C14 -45.1(8) . . . . ?
C19 C18 C17 C16 2.6(8) . . . . ?
C29 C28 C27 P2 176.8(4) . . . . ?
C29 C28 C27 C32 -2.2(7) . . . . ?
C29 C30 C31 C32 -2.6(8) . . . . ?
C28 C29 C30 C31 1.1(8) . . . . ?
C4 C3 C2 P1 -176.5(4) . . . . ?
C4 C3 C2 C1 -0.6(7) . . . . ?
C30 C29 C28 C27 1.3(7) . . . . ?
C27 P2 C33 C38 88.1(4) . . . . ?
C27 P2 C33 C34 -88.0(5) . . . . ?
C27 P2 C7 N1 159.2(4) . . . . ?
C27 P2 C7 C8 -14.7(5) . . . . ?
C27 C32 C31 C30 1.7(7) . . . . ?
C31 C32 C27 P2 -178.3(4) . . . . ?
C31 C32 C27 C28 0.7(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 19.593
_oxdiff_exptl_absorpt_empirical_full_min 0.545
####################################################################### 
# 
# 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_msb-rk-152_mo
_database_code_depnum_ccdc_archive 'CCDC 1832222'
_audit_update_record             
;
2018-03-24 deposited with the CCDC.
2018-07-06 downloaded from the CCDC.
;
_audit_creation_date             2017-07-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H29 Cl2 N3 P2 Pd, C H Cl3'
_chemical_formula_sum            'C39 H30 Cl5 N3 P2 Pd'
_chemical_formula_weight         886.25
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 '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'
P P 0.1023 0.0942 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   13.3510(4)
_cell_length_b                   11.0729(2)
_cell_length_c                   25.9296(6)
_cell_angle_alpha                90
_cell_angle_beta                 95.690(2)
_cell_angle_gamma                90
_cell_volume                     3814.38(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15206
_cell_measurement_temperature    150
_cell_measurement_theta_max      30.3760
_cell_measurement_theta_min      2.0360
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.954
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87488
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1784
_exptl_crystal_size_max          0.222
_exptl_crystal_size_mid          0.091
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0799
_diffrn_reflns_av_unetI/netI     0.0543
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            36825
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         2.089
_diffrn_ambient_temperature      150.0
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00  70.00   0.50    8.00    --  -20.00   0.00-108.00  360
  2  ω    -94.50   8.00   0.50    8.00    --  -20.00 -72.00 108.00  205
  3  ω    -59.00 -28.50   0.50    8.00    --  -20.00  72.00-108.00   61
  4  ω   -110.00  19.00   0.50    8.00    --  -20.00 -72.00-180.00  258
  5  ω    -76.50   4.00   0.50    8.00    --  -20.00   0.00 -36.00  161
;
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5576
_reflns_number_total             6721
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_data_collection       
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.508
_refine_diff_density_min         -0.656
_refine_diff_density_rms         0.133
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         6721
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0406
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0250P)²+4.4387P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0765
_refine_ls_wR_factor_ref         0.0835
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Ternary CH refined with riding coordinates:
 C39(H39)
2.b Aromatic/amide H refined with riding coordinates:
 C16(H16), C10(H10), C29(H29), C14(H14), C17(H17), C22(H22), C11(H11),
 C32(H32), C28(H28), C12(H12), C3(H3), C35(H35), C30(H30), C25(H25), C36(H36),
 C19(H19), C23(H23), C20(H20), C31(H31), C26(H26), C24(H24), C13(H13), C6(H6),
 C18(H18), C37(H37), C4(H4), C34(H34), C0AA(H0AA), C5(H5)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Pd1 Pd 0.27500(2) 0.37784(2) 0.53926(2) 0.01524(8) Uani 1 1 d . . . . .
P2 P 0.35730(7) 0.27774(8) 0.60637(3) 0.0150(2) Uani 1 1 d . . . . .
Cl2 Cl 0.26970(7) 0.18705(7) 0.49932(3) 0.0233(2) Uani 1 1 d . . . . .
P1 P 0.25335(7) 0.54798(8) 0.58505(3) 0.0155(2) Uani 1 1 d . . . . .
Cl1 Cl 0.21735(8) 0.46614(8) 0.46055(4) 0.0324(2) Uani 1 1 d . . . . .
Cl3 Cl 0.18603(8) 0.31225(9) 0.33122(4) 0.0362(3) Uani 1 1 d . . . . .
Cl5 Cl 0.20074(9) 0.06878(9) 0.37104(4) 0.0415(3) Uani 1 1 d . . . . .
Cl4 Cl 0.01171(8) 0.19550(10) 0.36575(5) 0.0428(3) Uani 1 1 d . . . . .
C16 C 0.0808(3) 0.6291(3) 0.52645(15) 0.0257(9) Uani 1 1 d . . . . .
H16 H 0.0613 0.5466 0.5260 0.031 Uiso 1 1 calc R . . . .
N1 N 0.3498(2) 0.4327(2) 0.68933(11) 0.0164(6) Uani 1 1 d . . . . .
C9 C 0.6082(3) 0.3394(3) 0.67834(13) 0.0180(8) Uani 1 1 d . . . . .
N2 N 0.4030(2) 0.4893(3) 0.72914(11) 0.0215(7) Uani 1 1 d . . . . .
C21 C 0.3662(3) 0.6294(3) 0.60836(13) 0.0170(8) Uani 1 1 d . . . . .
N3 N 0.4977(2) 0.4633(3) 0.72649(11) 0.0204(7) Uani 1 1 d . . . . .
C15 C 0.1718(3) 0.6624(3) 0.55258(13) 0.0167(8) Uani 1 1 d . . . . .
C8 C 0.5066(3) 0.3872(3) 0.68518(13) 0.0162(7) Uani 1 1 d . . . . .
C10 C 0.6771(3) 0.4062(3) 0.65436(14) 0.0225(8) Uani 1 1 d . . . . .
H10 H 0.6585 0.4831 0.6402 0.027 Uiso 1 1 calc R . . . .
C7 C 0.4118(3) 0.3670(3) 0.66094(12) 0.0137(7) Uani 1 1 d . . . . .
C29 C 0.6186(3) 0.2261(3) 0.54298(14) 0.0236(9) Uani 1 1 d . . . . .
H29 H 0.6684 0.2761 0.5302 0.028 Uiso 1 1 calc R . . . .
C14 C 0.6366(3) 0.2276(3) 0.69921(14) 0.0245(9) Uani 1 1 d . . . . .
H14 H 0.5893 0.1801 0.7153 0.029 Uiso 1 1 calc R . . . .
C17 C 0.0173(3) 0.7137(3) 0.50085(15) 0.0314(10) Uani 1 1 d . . . . .
H17 H -0.0460 0.6897 0.4840 0.038 Uiso 1 1 calc R . . . .
C22 C 0.4495(3) 0.6231(3) 0.58062(14) 0.0223(8) Uani 1 1 d . . . . .
H22 H 0.4483 0.5721 0.5511 0.027 Uiso 1 1 calc R . . . .
C11 C 0.7735(3) 0.3622(3) 0.65064(14) 0.0258(9) Uani 1 1 d . . . . .
H11 H 0.8202 0.4081 0.6333 0.031 Uiso 1 1 calc R . . . .
C32 C 0.4754(3) 0.0793(3) 0.58266(14) 0.0230(8) Uani 1 1 d . . . . .
H32 H 0.4271 0.0290 0.5966 0.028 Uiso 1 1 calc R . . . .
C28 C 0.5358(3) 0.2772(3) 0.56261(13) 0.0195(8) Uani 1 1 d . . . . .
H28 H 0.5272 0.3623 0.5619 0.023 Uiso 1 1 calc R . . . .
C12 C 0.8014(3) 0.2518(4) 0.67211(15) 0.0310(10) Uani 1 1 d . . . . .
H12 H 0.8675 0.2218 0.6700 0.037 Uiso 1 1 calc R . . . .
C27 C 0.4650(3) 0.2041(3) 0.58331(13) 0.0169(8) Uani 1 1 d . . . . .
C3 C 0.0865(3) 0.5122(3) 0.64220(15) 0.0245(9) Uani 1 1 d . . . . .
H3 H 0.0483 0.5502 0.6139 0.029 Uiso 1 1 calc R . . . .
C35 C 0.2638(3) 0.0329(3) 0.70833(15) 0.0306(10) Uani 1 1 d . . . . .
H35 H 0.2926 -0.0115 0.7375 0.037 Uiso 1 1 calc R . . . .
C30 C 0.6285(3) 0.1023(3) 0.54215(15) 0.0272(9) Uani 1 1 d . . . . .
H30 H 0.6848 0.0670 0.5282 0.033 Uiso 1 1 calc R . . . .
C25 C 0.4527(3) 0.7742(3) 0.66589(15) 0.0309(10) Uani 1 1 d . . . . .
H25 H 0.4539 0.8266 0.6949 0.037 Uiso 1 1 calc R . . . .
C36 C 0.1624(3) 0.0219(4) 0.69283(16) 0.0347(10) Uani 1 1 d . . . . .
H36 H 0.1216 -0.0290 0.7116 0.042 Uiso 1 1 calc R . . . .
C19 C 0.1377(3) 0.8682(3) 0.52565(15) 0.0268(9) Uani 1 1 d . . . . .
H19 H 0.1578 0.9505 0.5252 0.032 Uiso 1 1 calc R . . . .
C23 C 0.5347(3) 0.6910(3) 0.59572(16) 0.0308(10) Uani 1 1 d . . . . .
H23 H 0.5921 0.6860 0.5769 0.037 Uiso 1 1 calc R . . . .
C20 C 0.1998(3) 0.7835(3) 0.55207(14) 0.0202(8) Uani 1 1 d . . . . .
H20 H 0.2620 0.8082 0.5700 0.024 Uiso 1 1 calc R . . . .
C2 C 0.1910(3) 0.5019(3) 0.64186(13) 0.0171(8) Uani 1 1 d . . . . .
C31 C 0.5572(3) 0.0291(3) 0.56141(14) 0.0267(9) Uani 1 1 d . . . . .
H31 H 0.5641 -0.0562 0.5601 0.032 Uiso 1 1 calc R . . . .
C26 C 0.3679(3) 0.7057(3) 0.65111(14) 0.0245(9) Uani 1 1 d . . . . .
H26 H 0.3108 0.7108 0.6701 0.029 Uiso 1 1 calc R . . . .
C24 C 0.5355(3) 0.7659(3) 0.63825(16) 0.0328(10) Uani 1 1 d . . . . .
H24 H 0.5939 0.8124 0.6486 0.039 Uiso 1 1 calc R . . . .
C13 C 0.7329(3) 0.1850(4) 0.69673(16) 0.0326(10) Uani 1 1 d . . . . .
H13 H 0.7523 0.1095 0.7120 0.039 Uiso 1 1 calc R . . . .
C6 C 0.1939(3) 0.3984(3) 0.72502(14) 0.0231(8) Uani 1 1 d . . . . .
H6 H 0.2313 0.3592 0.7533 0.028 Uiso 1 1 calc R . . . .
C18 C 0.0471(3) 0.8333(3) 0.50006(16) 0.0323(10) Uani 1 1 d . . . . .
H18 H 0.0049 0.8914 0.4818 0.039 Uiso 1 1 calc R . . . .
C1 C 0.2425(3) 0.4436(3) 0.68455(13) 0.0168(8) Uani 1 1 d . . . . .
C37 C 0.1203(3) 0.0844(4) 0.65041(16) 0.0337(10) Uani 1 1 d . . . . .
H37 H 0.0504 0.0768 0.6398 0.040 Uiso 1 1 calc R . . . .
C39 C 0.1431(3) 0.2107(3) 0.37673(15) 0.0283(9) Uani 1 1 d . . . . .
H39 H 0.1611 0.2429 0.4125 0.034 Uiso 1 1 calc R . . . .
C4 C 0.0375(3) 0.4679(3) 0.68300(16) 0.0312(10) Uani 1 1 d . . . . .
H4 H -0.0333 0.4772 0.6825 0.037 Uiso 1 1 calc R . . . .
C34 C 0.3238(3) 0.1075(3) 0.68194(14) 0.0237(8) Uani 1 1 d . . . . .
H34 H 0.3935 0.1154 0.6931 0.028 Uiso 1 1 calc R . . . .
C0AA C 0.1800(3) 0.1589(3) 0.62290(15) 0.0259(9) Uani 1 1 d . . . . .
H0AA H 0.1510 0.2012 0.5932 0.031 Uiso 1 1 calc R . . . .
C33 C 0.2819(3) 0.1715(3) 0.63873(14) 0.0182(8) Uani 1 1 d . . . . .
C5 C 0.0908(3) 0.4105(3) 0.72426(15) 0.0295(9) Uani 1 1 d . . . . .
H5 H 0.0569 0.3794 0.7519 0.035 Uiso 1 1 calc R . . . .


_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
Pd1 P2 2.2549(9) . ?
Pd1 Cl2 2.3507(9) . ?
Pd1 P1 2.2606(9) . ?
Pd1 Cl1 2.3243(9) . ?
P2 C7 1.818(3) . ?
P2 C27 1.806(3) . ?
P2 C33 1.808(3) . ?
P1 C21 1.808(4) . ?
P1 C15 1.821(3) . ?
P1 C2 1.835(3) . ?
Cl3 C39 1.766(4) . ?
Cl5 C39 1.762(4) . ?
Cl4 C39 1.757(4) . ?
C16 H16 0.9500 . ?
C16 C15 1.381(5) . ?
C16 C17 1.387(5) . ?
N1 N2 1.348(4) . ?
N1 C7 1.370(4) . ?
N1 C1 1.431(4) . ?
C9 C8 1.482(5) . ?
C9 C10 1.376(5) . ?
C9 C14 1.389(5) . ?
N2 N3 1.304(4) . ?
C21 C22 1.385(5) . ?
C21 C26 1.392(5) . ?
N3 C8 1.377(4) . ?
C15 C20 1.393(5) . ?
C8 C7 1.375(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.389(5) . ?
C29 H29 0.9500 . ?
C29 C28 1.383(5) . ?
C29 C30 1.377(5) . ?
C14 H14 0.9500 . ?
C14 C13 1.377(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.384(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.387(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.379(5) . ?
C32 H32 0.9500 . ?
C32 C27 1.389(5) . ?
C32 C31 1.387(5) . ?
C28 H28 0.9500 . ?
C28 C27 1.391(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.381(5) . ?
C3 H3 0.9500 . ?
C3 C2 1.401(5) . ?
C3 C4 1.387(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.379(6) . ?
C35 C34 1.379(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.381(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.386(5) . ?
C25 C24 1.379(6) . ?
C36 H36 0.9500 . ?
C36 C37 1.372(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.388(5) . ?
C19 C18 1.376(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.379(6) . ?
C20 H20 0.9500 . ?
C2 C1 1.401(5) . ?
C31 H31 0.9500 . ?
C26 H26 0.9500 . ?
C24 H24 0.9500 . ?
C13 H13 0.9500 . ?
C6 H6 0.9500 . ?
C6 C1 1.381(5) . ?
C6 C5 1.381(5) . ?
C18 H18 0.9500 . ?
C37 H37 0.9500 . ?
C37 C0AA 1.392(5) . ?
C39 H39 1.0000 . ?
C4 H4 0.9500 . ?
C4 C5 1.380(6) . ?
C34 H34 0.9500 . ?
C34 C33 1.395(5) . ?
C0AA H0AA 0.9500 . ?
C0AA C33 1.388(5) . ?
C5 H5 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
P2 Pd1 Cl2 83.64(3) . . ?
P2 Pd1 P1 94.72(3) . . ?
P2 Pd1 Cl1 167.96(4) . . ?
P1 Pd1 Cl2 168.66(3) . . ?
P1 Pd1 Cl1 93.56(3) . . ?
Cl1 Pd1 Cl2 89.91(3) . . ?
C7 P2 Pd1 117.40(11) . . ?
C27 P2 Pd1 108.03(11) . . ?
C27 P2 C7 103.47(16) . . ?
C27 P2 C33 110.99(16) . . ?
C33 P2 Pd1 115.26(12) . . ?
C33 P2 C7 101.00(16) . . ?
C21 P1 Pd1 116.45(11) . . ?
C21 P1 C15 104.36(16) . . ?
C21 P1 C2 107.43(16) . . ?
C15 P1 Pd1 116.02(11) . . ?
C15 P1 C2 105.47(16) . . ?
C2 P1 Pd1 106.35(11) . . ?
C15 C16 H16 119.3 . . ?
C15 C16 C17 121.4(3) . . ?
C17 C16 H16 119.3 . . ?
N2 N1 C7 111.0(3) . . ?
N2 N1 C1 118.3(3) . . ?
C7 N1 C1 130.6(3) . . ?
C10 C9 C8 121.5(3) . . ?
C10 C9 C14 119.1(3) . . ?
C14 C9 C8 119.3(3) . . ?
N3 N2 N1 107.3(3) . . ?
C22 C21 P1 119.1(3) . . ?
C22 C21 C26 119.6(3) . . ?
C26 C21 P1 121.0(3) . . ?
N2 N3 C8 109.6(3) . . ?
C16 C15 P1 119.9(3) . . ?
C16 C15 C20 118.4(3) . . ?
C20 C15 P1 121.7(3) . . ?
N3 C8 C9 117.5(3) . . ?
C7 C8 C9 134.4(3) . . ?
C7 C8 N3 107.9(3) . . ?
C9 C10 H10 119.7 . . ?
C9 C10 C11 120.6(3) . . ?
C11 C10 H10 119.7 . . ?
N1 C7 P2 119.4(3) . . ?
N1 C7 C8 104.2(3) . . ?
C8 C7 P2 136.3(3) . . ?
C28 C29 H29 120.2 . . ?
C30 C29 H29 120.2 . . ?
C30 C29 C28 119.6(3) . . ?
C9 C14 H14 119.8 . . ?
C13 C14 C9 120.5(3) . . ?
C13 C14 H14 119.8 . . ?
C16 C17 H17 120.3 . . ?
C18 C17 C16 119.3(4) . . ?
C18 C17 H17 120.3 . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.3(4) . . ?
C23 C22 H22 119.9 . . ?
C10 C11 H11 120.1 . . ?
C12 C11 C10 119.8(3) . . ?
C12 C11 H11 120.1 . . ?
C27 C32 H32 120.4 . . ?
C31 C32 H32 120.4 . . ?
C31 C32 C27 119.1(3) . . ?
C29 C28 H28 119.9 . . ?
C29 C28 C27 120.2(3) . . ?
C27 C28 H28 119.9 . . ?
C11 C12 H12 120.1 . . ?
C11 C12 C13 119.8(4) . . ?
C13 C12 H12 120.1 . . ?
C32 C27 P2 122.4(3) . . ?
C32 C27 C28 120.1(3) . . ?
C28 C27 P2 117.3(3) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C4 C3 C2 121.4(4) . . ?
C36 C35 H35 119.7 . . ?
C36 C35 C34 120.7(4) . . ?
C34 C35 H35 119.7 . . ?
C29 C30 H30 119.7 . . ?
C29 C30 C31 120.5(3) . . ?
C31 C30 H30 119.7 . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C24 C25 C26 119.7(4) . . ?
C35 C36 H36 120.0 . . ?
C37 C36 C35 120.1(4) . . ?
C37 C36 H36 119.9 . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.1(3) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 C22 119.5(4) . . ?
C24 C23 H23 120.2 . . ?
C15 C20 H20 119.7 . . ?
C19 C20 C15 120.5(4) . . ?
C19 C20 H20 119.7 . . ?
C3 C2 P1 120.9(3) . . ?
C1 C2 P1 122.4(3) . . ?
C1 C2 C3 116.3(3) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 C32 120.4(3) . . ?
C30 C31 H31 119.8 . . ?
C21 C26 H26 120.0 . . ?
C25 C26 C21 120.0(4) . . ?
C25 C26 H26 120.0 . . ?
C25 C24 C23 120.8(4) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C14 C13 C12 120.2(4) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C1 C6 H6 120.1 . . ?
C1 C6 C5 119.8(4) . . ?
C5 C6 H6 120.1 . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.1(4) . . ?
C19 C18 H18 119.9 . . ?
C2 C1 N1 121.0(3) . . ?
C6 C1 N1 116.5(3) . . ?
C6 C1 C2 122.4(3) . . ?
C36 C37 H37 120.0 . . ?
C36 C37 C0AA 120.0(4) . . ?
C0AA C37 H37 120.0 . . ?
Cl3 C39 H39 109.2 . . ?
Cl5 C39 Cl3 109.8(2) . . ?
Cl5 C39 H39 109.2 . . ?
Cl4 C39 Cl3 109.7(2) . . ?
Cl4 C39 Cl5 109.8(2) . . ?
Cl4 C39 H39 109.2 . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.6(4) . . ?
C5 C4 H4 119.7 . . ?
C35 C34 H34 120.1 . . ?
C35 C34 C33 119.7(4) . . ?
C33 C34 H34 120.1 . . ?
C37 C0AA H0AA 119.9 . . ?
C33 C0AA C37 120.1(4) . . ?
C33 C0AA H0AA 119.9 . . ?
C34 C33 P2 120.3(3) . . ?
C0AA C33 P2 120.2(3) . . ?
C0AA C33 C34 119.4(3) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 C6 119.5(3) . . ?
C4 C5 H5 120.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd1 P2 C7 N1 63.4(3) . . . . ?
Pd1 P2 C7 C8 -118.9(3) . . . . ?
Pd1 P2 C27 C32 -116.3(3) . . . . ?
Pd1 P2 C27 C28 59.6(3) . . . . ?
Pd1 P2 C33 C34 -177.7(2) . . . . ?
Pd1 P2 C33 C0AA -2.0(3) . . . . ?
Pd1 P1 C21 C22 29.2(3) . . . . ?
Pd1 P1 C21 C26 -156.1(2) . . . . ?
Pd1 P1 C15 C16 45.5(3) . . . . ?
Pd1 P1 C15 C20 -132.7(3) . . . . ?
Pd1 P1 C2 C3 -97.4(3) . . . . ?
Pd1 P1 C2 C1 75.8(3) . . . . ?
P1 C21 C22 C23 175.7(3) . . . . ?
P1 C21 C26 C25 -175.1(3) . . . . ?
P1 C15 C20 C19 177.9(3) . . . . ?
P1 C2 C1 N1 9.3(5) . . . . ?
P1 C2 C1 C6 -173.6(3) . . . . ?
C16 C15 C20 C19 -0.3(5) . . . . ?
C16 C17 C18 C19 -1.7(6) . . . . ?
N1 N2 N3 C8 -1.1(4) . . . . ?
C9 C8 C7 P2 -3.1(6) . . . . ?
C9 C8 C7 N1 174.8(3) . . . . ?
C9 C10 C11 C12 -1.4(6) . . . . ?
C9 C14 C13 C12 -1.8(6) . . . . ?
N2 N1 C7 P2 177.7(2) . . . . ?
N2 N1 C7 C8 -0.6(4) . . . . ?
N2 N1 C1 C2 115.6(4) . . . . ?
N2 N1 C1 C6 -61.7(4) . . . . ?
N2 N3 C8 C9 -175.2(3) . . . . ?
N2 N3 C8 C7 0.7(4) . . . . ?
C21 P1 C15 C16 175.0(3) . . . . ?
C21 P1 C15 C20 -3.1(3) . . . . ?
C21 P1 C2 C3 137.3(3) . . . . ?
C21 P1 C2 C1 -49.5(3) . . . . ?
C21 C22 C23 C24 -0.7(5) . . . . ?
N3 C8 C7 P2 -178.0(3) . . . . ?
N3 C8 C7 N1 -0.1(4) . . . . ?
C15 P1 C21 C22 -100.1(3) . . . . ?
C15 P1 C21 C26 74.6(3) . . . . ?
C15 P1 C2 C3 26.4(3) . . . . ?
C15 P1 C2 C1 -160.4(3) . . . . ?
C15 C16 C17 C18 2.1(6) . . . . ?
C8 C9 C10 C11 176.8(3) . . . . ?
C8 C9 C14 C13 -175.2(3) . . . . ?
C10 C9 C8 N3 -82.0(4) . . . . ?
C10 C9 C8 C7 103.5(5) . . . . ?
C10 C9 C14 C13 1.1(6) . . . . ?
C10 C11 C12 C13 0.7(6) . . . . ?
C7 P2 C27 C32 118.6(3) . . . . ?
C7 P2 C27 C28 -65.6(3) . . . . ?
C7 P2 C33 C34 -50.1(3) . . . . ?
C7 P2 C33 C0AA 125.6(3) . . . . ?
C7 N1 N2 N3 1.1(4) . . . . ?
C7 N1 C1 C2 -68.3(5) . . . . ?
C7 N1 C1 C6 114.3(4) . . . . ?
C29 C28 C27 P2 -178.2(3) . . . . ?
C29 C28 C27 C32 -2.3(5) . . . . ?
C29 C30 C31 C32 -1.1(6) . . . . ?
C14 C9 C8 N3 94.3(4) . . . . ?
C14 C9 C8 C7 -80.3(5) . . . . ?
C14 C9 C10 C11 0.5(5) . . . . ?
C17 C16 C15 P1 -179.3(3) . . . . ?
C17 C16 C15 C20 -1.1(6) . . . . ?
C22 C21 C26 C25 -0.4(5) . . . . ?
C22 C23 C24 C25 0.0(6) . . . . ?
C11 C12 C13 C14 0.9(6) . . . . ?
C28 C29 C30 C31 -0.9(6) . . . . ?
C27 P2 C7 N1 -177.7(2) . . . . ?
C27 P2 C7 C8 0.0(4) . . . . ?
C27 P2 C33 C34 59.1(3) . . . . ?
C27 P2 C33 C0AA -125.2(3) . . . . ?
C27 C32 C31 C30 1.4(6) . . . . ?
C3 C2 C1 N1 -177.2(3) . . . . ?
C3 C2 C1 C6 -0.1(5) . . . . ?
C3 C4 C5 C6 0.8(6) . . . . ?
C35 C36 C37 C0AA 0.1(6) . . . . ?
C35 C34 C33 P2 175.7(3) . . . . ?
C35 C34 C33 C0AA 0.0(5) . . . . ?
C30 C29 C28 C27 2.6(6) . . . . ?
C36 C35 C34 C33 -0.8(6) . . . . ?
C36 C37 C0AA C33 -0.9(6) . . . . ?
C20 C19 C18 C17 0.4(6) . . . . ?
C2 P1 C21 C22 148.3(3) . . . . ?
C2 P1 C21 C26 -37.1(3) . . . . ?
C2 P1 C15 C16 -71.9(3) . . . . ?
C2 P1 C15 C20 109.9(3) . . . . ?
C2 C3 C4 C5 -1.0(6) . . . . ?
C31 C32 C27 P2 176.0(3) . . . . ?
C31 C32 C27 C28 0.3(6) . . . . ?
C26 C21 C22 C23 1.0(5) . . . . ?
C26 C25 C24 C23 0.6(6) . . . . ?
C24 C25 C26 C21 -0.3(6) . . . . ?
C18 C19 C20 C15 0.6(5) . . . . ?
C1 N1 N2 N3 177.9(3) . . . . ?
C1 N1 C7 P2 1.5(5) . . . . ?
C1 N1 C7 C8 -176.9(3) . . . . ?
C1 C6 C5 C4 -0.2(6) . . . . ?
C37 C0AA C33 P2 -174.8(3) . . . . ?
C37 C0AA C33 C34 0.9(6) . . . . ?
C4 C3 C2 P1 174.3(3) . . . . ?
C4 C3 C2 C1 0.7(5) . . . . ?
C34 C35 C36 C37 0.8(6) . . . . ?
C33 P2 C7 N1 -62.8(3) . . . . ?
C33 P2 C7 C8 114.9(4) . . . . ?
C33 P2 C27 C32 11.0(4) . . . . ?
C33 P2 C27 C28 -173.2(3) . . . . ?
C5 C6 C1 N1 177.1(3) . . . . ?
C5 C6 C1 C2 -0.2(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
####################################################################### 
# 
# 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_msb-rk-03-14
_database_code_depnum_ccdc_archive 'CCDC 1832216'
_audit_update_record             
;
2018-03-24 deposited with the CCDC.
2018-07-06 downloaded from the CCDC.
;
_audit_creation_date             2017-07-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H29 N3 O4 P2 W'
_chemical_formula_sum            'C42 H29 N3 O4 P2 W'
_chemical_formula_weight         885.47
_chemical_melting_point          ?
_chemical_oxdiff_formula         C42H29N3O4P2W
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'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.6150(6)
_cell_length_b                   13.3420(9)
_cell_length_c                   14.0151(8)
_cell_angle_alpha                71.437(5)
_cell_angle_beta                 69.756(5)
_cell_angle_gamma                65.940(5)
_cell_volume                     1977.1(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    17473
_cell_measurement_temperature    150
_cell_measurement_theta_max      30.8550
_cell_measurement_theta_min      2.0740
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.046
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84718
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             876
_exptl_crystal_size_max          0.171
_exptl_crystal_size_mid          0.146
_exptl_crystal_size_min          0.108
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0679
_diffrn_reflns_av_unetI/netI     0.0511
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            22276
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.041
_diffrn_ambient_temperature      150
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00  70.00   0.50    8.00    --  -20.00   0.00  36.00  360
  2  ω    -67.50  19.00   0.50    8.00    --  -20.00 -72.00-180.00  173
  3  ω    -77.50   4.50   0.50    8.00    --  -20.00 -72.00  36.00  164
  4  ω    -34.50  19.00   0.50    8.00    --  -20.00 -72.00-108.00  107
  5  ω    -59.00 -27.50   0.50    8.00    --  -20.00  72.00-180.00   63
  6  ω   -110.00  52.50   0.50    8.00    --  -20.00   0.00 -36.00  325
;
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0592957000
_diffrn_orient_matrix_UB_12      0.0305111000
_diffrn_orient_matrix_UB_13      -0.0055856000
_diffrn_orient_matrix_UB_21      -0.0172896000
_diffrn_orient_matrix_UB_22      0.0122776000
_diffrn_orient_matrix_UB_23      0.0499911000
_diffrn_orient_matrix_UB_31      0.0151838000
_diffrn_orient_matrix_UB_32      0.0496269000
_diffrn_orient_matrix_UB_33      -0.0225783000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6430
_reflns_number_total             6935
_reflns_odcompleteness_completeness 88.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     31.08
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_collection       'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.691
_refine_diff_density_min         -1.584
_refine_diff_density_rms         0.211
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         6935
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0336
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0483P)²+2.0247P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0825
_refine_ls_wR_factor_ref         0.0861
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C20(H20), C16(H16), C17(H17), C5(H5), C4(H4), C18(H18), C6(H6), C26(H26),
 C14(H14), C3(H3), C19(H19), C13(H13), C32(H32), C22(H22), C24(H24), C30(H30),
 C28(H28), C38(H38), C34(H34), C23(H23), C25(H25), C10(H10), C29(H29), C12(H12),
  C35(H35), C36(H36), C11(H11), C31(H31), C37(H37)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
W1 W 0.73105(2) 0.73318(2) 0.68195(2) 0.02377(8) Uani 1 1 d . . . . .
P2 P 0.40948(10) 0.47542(9) 0.74825(8) 0.0242(2) Uani 1 1 d . . . . .
P1 P 0.70578(10) 0.67988(9) 0.53637(8) 0.0221(2) Uani 1 1 d . . . . .
O3 O 0.5049(3) 0.9547(3) 0.6646(3) 0.0458(9) Uani 1 1 d . . . . .
N1 N 0.5336(3) 0.6098(3) 0.7368(3) 0.0217(7) Uani 1 1 d . . . . .
C8 C 0.5992(4) 0.4543(3) 0.8434(3) 0.0230(9) Uani 1 1 d . . . . .
N3 N 0.6674(3) 0.5192(3) 0.8251(3) 0.0270(8) Uani 1 1 d . . . . .
O4 O 0.9735(3) 0.5372(3) 0.7119(3) 0.0494(10) Uani 1 1 d . . . . .
C9 C 0.6319(4) 0.3422(4) 0.9106(3) 0.0260(9) Uani 1 1 d . . . . .
C7 C 0.5124(4) 0.5105(3) 0.7865(3) 0.0217(8) Uani 1 1 d . . . . .
O1 O 0.7365(4) 0.7873(4) 0.8815(3) 0.0639(12) Uani 1 1 d . . . . .
C15 C 0.7499(4) 0.5318(3) 0.5341(3) 0.0242(9) Uani 1 1 d . . . . .
N2 N 0.6277(3) 0.6139(3) 0.7611(3) 0.0234(8) Uani 1 1 d . . . . .
C20 C 0.8543(4) 0.4557(4) 0.5617(4) 0.0314(10) Uani 1 1 d . . . . .
H20 H 0.8995 0.4800 0.5860 0.038 Uiso 1 1 calc R . . . .
C16 C 0.6839(4) 0.4943(4) 0.4996(3) 0.0294(10) Uani 1 1 d . . . . .
H16 H 0.6115 0.5449 0.4817 0.035 Uiso 1 1 calc R . . . .
C17 C 0.7243(4) 0.3828(4) 0.4916(4) 0.0335(11) Uani 1 1 d . . . . .
H17 H 0.6795 0.3581 0.4673 0.040 Uiso 1 1 calc R . . . .
C21 C 0.7594(4) 0.7454(3) 0.4021(3) 0.0271(9) Uani 1 1 d . . . . .
C5 C 0.2929(4) 0.8295(4) 0.6193(4) 0.0319(10) Uani 1 1 d . . . . .
H5 H 0.2085 0.8651 0.6390 0.038 Uiso 1 1 calc R . . . .
C4 C 0.3566(4) 0.8573(4) 0.5186(4) 0.0324(10) Uani 1 1 d . . . . .
H4 H 0.3152 0.9108 0.4686 0.039 Uiso 1 1 calc R . . . .
C18 C 0.8274(4) 0.3084(4) 0.5181(4) 0.0335(11) Uani 1 1 d . . . . .
H18 H 0.8540 0.2325 0.5122 0.040 Uiso 1 1 calc R . . . .
C6 C 0.3527(4) 0.7493(3) 0.6921(4) 0.0279(10) Uani 1 1 d . . . . .
H6 H 0.3097 0.7298 0.7617 0.033 Uiso 1 1 calc R . . . .
C26 C 0.8190(4) 0.6842(4) 0.3247(3) 0.0346(11) Uani 1 1 d . . . . .
H26 H 0.8260 0.6075 0.3393 0.042 Uiso 1 1 calc R . . . .
C2 C 0.5415(4) 0.7278(3) 0.5612(3) 0.0237(9) Uani 1 1 d . . . . .
C14 C 0.5472(4) 0.3031(4) 0.9911(3) 0.0345(11) Uani 1 1 d . . . . .
H14 H 0.4650 0.3484 1.0031 0.041 Uiso 1 1 calc R . . . .
C27 C 0.4538(4) 0.3228(3) 0.7930(3) 0.0252(9) Uani 1 1 d . . . . .
C1 C 0.4754(4) 0.6982(3) 0.6619(3) 0.0221(9) Uani 1 1 d . . . . .
C3 C 0.4803(4) 0.8081(3) 0.4891(3) 0.0281(10) Uani 1 1 d . . . . .
H3 H 0.5232 0.8292 0.4198 0.034 Uiso 1 1 calc R . . . .
C19 C 0.8936(5) 0.3442(4) 0.5539(4) 0.0370(11) Uani 1 1 d . . . . .
H19 H 0.9652 0.2926 0.5729 0.044 Uiso 1 1 calc R . . . .
C13 C 0.5829(5) 0.1983(4) 1.0536(4) 0.0462(13) Uani 1 1 d . . . . .
H13 H 0.5250 0.1718 1.1088 0.055 Uiso 1 1 calc R . . . .
C32 C 0.3763(5) 0.2694(4) 0.8645(4) 0.0407(12) Uani 1 1 d . . . . .
H32 H 0.2986 0.3126 0.8975 0.049 Uiso 1 1 calc R . . . .
C33 C 0.2667(4) 0.5294(3) 0.8393(3) 0.0252(9) Uani 1 1 d . . . . .
C42 C 0.8842(4) 0.6050(4) 0.6993(4) 0.0325(10) Uani 1 1 d . . . . .
C22 C 0.7475(5) 0.8580(4) 0.3790(4) 0.0386(12) Uani 1 1 d . . . . .
H22 H 0.7062 0.9009 0.4316 0.046 Uiso 1 1 calc R . . . .
C24 C 0.8568(5) 0.8468(4) 0.2033(4) 0.0411(12) Uani 1 1 d . . . . .
H24 H 0.8907 0.8812 0.1353 0.049 Uiso 1 1 calc R . . . .
C30 C 0.5245(6) 0.0898(4) 0.8397(5) 0.0509(14) Uani 1 1 d . . . . .
H30 H 0.5485 0.0102 0.8560 0.061 Uiso 1 1 calc R . . . .
C28 C 0.5668(4) 0.2579(4) 0.7438(4) 0.0358(11) Uani 1 1 d . . . . .
H28 H 0.6204 0.2936 0.6931 0.043 Uiso 1 1 calc R . . . .
C38 C 0.1640(4) 0.5657(4) 0.8035(4) 0.0384(12) Uani 1 1 d . . . . .
H38 H 0.1714 0.5604 0.7354 0.046 Uiso 1 1 calc R . . . .
C34 C 0.2541(4) 0.5380(4) 0.9395(3) 0.0336(10) Uani 1 1 d . . . . .
H34 H 0.3232 0.5144 0.9647 0.040 Uiso 1 1 calc R . . . .
C23 C 0.7962(5) 0.9080(4) 0.2789(4) 0.0414(12) Uani 1 1 d . . . . .
H23 H 0.7871 0.9854 0.2631 0.050 Uiso 1 1 calc R . . . .
C25 C 0.8688(5) 0.7349(4) 0.2257(4) 0.0467(14) Uani 1 1 d . . . . .
H25 H 0.9115 0.6923 0.1729 0.056 Uiso 1 1 calc R . . . .
C41 C 0.5837(4) 0.8731(4) 0.6700(4) 0.0309(10) Uani 1 1 d . . . . .
C10 C 0.7514(4) 0.2746(4) 0.8940(4) 0.0404(12) Uani 1 1 d . . . . .
H10 H 0.8097 0.3006 0.8388 0.048 Uiso 1 1 calc R . . . .
C29 C 0.6012(5) 0.1416(5) 0.7685(4) 0.0480(14) Uani 1 1 d . . . . .
H29 H 0.6788 0.0981 0.7356 0.058 Uiso 1 1 calc R . . . .
C12 C 0.7028(5) 0.1314(5) 1.0361(5) 0.0523(15) Uani 1 1 d . . . . .
H12 H 0.7271 0.0590 1.0789 0.063 Uiso 1 1 calc R . . . .
C39 C 0.7320(4) 0.7664(4) 0.8090(4) 0.0386(12) Uani 1 1 d . . . . .
C35 C 0.1410(5) 0.5809(4) 1.0026(4) 0.0411(12) Uani 1 1 d . . . . .
H35 H 0.1325 0.5860 1.0711 0.049 Uiso 1 1 calc R . . . .
C36 C 0.0412(5) 0.6158(5) 0.9651(5) 0.0542(16) Uani 1 1 d . . . . .
H36 H -0.0361 0.6449 1.0085 0.065 Uiso 1 1 calc R . . . .
C11 C 0.7860(5) 0.1709(4) 0.9565(5) 0.0540(15) Uani 1 1 d . . . . .
H11 H 0.8683 0.1257 0.9447 0.065 Uiso 1 1 calc R . . . .
C31 C 0.4111(5) 0.1529(4) 0.8888(5) 0.0514(15) Uani 1 1 d . . . . .
H31 H 0.3576 0.1166 0.9386 0.062 Uiso 1 1 calc R . . . .
C37 C 0.0515(5) 0.6094(6) 0.8663(5) 0.0563(17) Uani 1 1 d . . . . .
H37 H -0.0180 0.6347 0.8413 0.068 Uiso 1 1 calc R . . . .
O2 O 0.8860(3) 0.8859(3) 0.5447(3) 0.0588(11) Uani 1 1 d . . . . .
C40 C 0.8293(5) 0.8293(4) 0.5958(4) 0.0385(12) 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
W1 P1 2.5156(11) . ?
W1 N2 2.242(3) . ?
W1 C42 2.021(5) . ?
W1 C41 2.039(5) . ?
W1 C39 1.972(5) . ?
W1 C40 1.978(5) . ?
P2 C7 1.824(4) . ?
P2 C27 1.832(4) . ?
P2 C33 1.825(4) . ?
P1 C15 1.829(4) . ?
P1 C21 1.822(4) . ?
P1 C2 1.840(4) . ?
O3 C41 1.139(6) . ?
N1 C7 1.373(5) . ?
N1 N2 1.369(5) . ?
N1 C1 1.440(5) . ?
C8 N3 1.368(5) . ?
C8 C9 1.470(6) . ?
C8 C7 1.398(6) . ?
N3 N2 1.313(5) . ?
O4 C42 1.150(6) . ?
C9 C14 1.390(6) . ?
C9 C10 1.387(6) . ?
O1 C39 1.161(6) . ?
C15 C20 1.388(6) . ?
C15 C16 1.396(6) . ?
C20 H20 0.9500 . ?
C20 C19 1.392(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.390(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.364(7) . ?
C21 C26 1.381(6) . ?
C21 C22 1.387(6) . ?
C5 H5 0.9500 . ?
C5 C4 1.379(7) . ?
C5 C6 1.390(6) . ?
C4 H4 0.9500 . ?
C4 C3 1.389(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.394(7) . ?
C6 H6 0.9500 . ?
C6 C1 1.382(6) . ?
C26 H26 0.9500 . ?
C26 C25 1.388(7) . ?
C2 C1 1.393(6) . ?
C2 C3 1.393(6) . ?
C14 H14 0.9500 . ?
C14 C13 1.379(7) . ?
C27 C32 1.379(7) . ?
C27 C28 1.396(6) . ?
C3 H3 0.9500 . ?
C19 H19 0.9500 . ?
C13 H13 0.9500 . ?
C13 C12 1.388(8) . ?
C32 H32 0.9500 . ?
C32 C31 1.392(7) . ?
C33 C38 1.396(6) . ?
C33 C34 1.394(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.391(7) . ?
C24 H24 0.9500 . ?
C24 C23 1.361(7) . ?
C24 C25 1.378(7) . ?
C30 H30 0.9500 . ?
C30 C29 1.360(8) . ?
C30 C31 1.391(8) . ?
C28 H28 0.9500 . ?
C28 C29 1.389(7) . ?
C38 H38 0.9500 . ?
C38 C37 1.384(7) . ?
C34 H34 0.9500 . ?
C34 C35 1.388(7) . ?
C23 H23 0.9500 . ?
C25 H25 0.9500 . ?
C10 H10 0.9500 . ?
C10 C11 1.369(7) . ?
C29 H29 0.9500 . ?
C12 H12 0.9500 . ?
C12 C11 1.375(8) . ?
C35 H35 0.9500 . ?
C35 C36 1.379(8) . ?
C36 H36 0.9500 . ?
C36 C37 1.373(8) . ?
C11 H11 0.9500 . ?
C31 H31 0.9500 . ?
C37 H37 0.9500 . ?
O2 C40 1.156(6) . ?

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 W1 P1 75.10(9) . . ?
C42 W1 P1 96.40(13) . . ?
C42 W1 N2 89.57(16) . . ?
C42 W1 C41 173.32(17) . . ?
C41 W1 P1 89.36(13) . . ?
C41 W1 N2 95.19(15) . . ?
C39 W1 P1 171.68(15) . . ?
C39 W1 N2 96.93(18) . . ?
C39 W1 C42 85.78(19) . . ?
C39 W1 C41 88.99(19) . . ?
C39 W1 C40 90.3(2) . . ?
C40 W1 P1 97.74(15) . . ?
C40 W1 N2 172.32(16) . . ?
C40 W1 C42 88.5(2) . . ?
C40 W1 C41 87.40(19) . . ?
C7 P2 C27 102.62(19) . . ?
C7 P2 C33 102.61(19) . . ?
C33 P2 C27 104.6(2) . . ?
C15 P1 W1 119.82(14) . . ?
C15 P1 C2 102.85(19) . . ?
C21 P1 W1 119.85(15) . . ?
C21 P1 C15 104.49(19) . . ?
C21 P1 C2 105.9(2) . . ?
C2 P1 W1 101.76(13) . . ?
C7 N1 C1 127.6(3) . . ?
N2 N1 C7 111.2(3) . . ?
N2 N1 C1 121.0(3) . . ?
N3 C8 C9 117.8(4) . . ?
N3 C8 C7 109.3(3) . . ?
C7 C8 C9 132.8(4) . . ?
N2 N3 C8 109.1(3) . . ?
C14 C9 C8 122.1(4) . . ?
C10 C9 C8 118.6(4) . . ?
C10 C9 C14 119.3(4) . . ?
N1 C7 P2 118.8(3) . . ?
N1 C7 C8 103.0(3) . . ?
C8 C7 P2 137.0(3) . . ?
C20 C15 P1 119.8(3) . . ?
C20 C15 C16 118.9(4) . . ?
C16 C15 P1 121.2(3) . . ?
N1 N2 W1 128.5(3) . . ?
N3 N2 W1 122.6(3) . . ?
N3 N2 N1 107.3(3) . . ?
C15 C20 H20 119.7 . . ?
C15 C20 C19 120.7(4) . . ?
C19 C20 H20 119.7 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 119.9(4) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 119.5 . . ?
C18 C17 C16 121.0(4) . . ?
C18 C17 H17 119.5 . . ?
C26 C21 P1 121.7(3) . . ?
C26 C21 C22 119.4(4) . . ?
C22 C21 P1 118.7(3) . . ?
C4 C5 H5 120.1 . . ?
C4 C5 C6 119.7(4) . . ?
C6 C5 H5 120.1 . . ?
C5 C4 H4 119.6 . . ?
C5 C4 C3 120.9(4) . . ?
C3 C4 H4 119.6 . . ?
C17 C18 H18 120.1 . . ?
C17 C18 C19 119.7(4) . . ?
C19 C18 H18 120.1 . . ?
C5 C6 H6 120.4 . . ?
C1 C6 C5 119.3(4) . . ?
C1 C6 H6 120.4 . . ?
C21 C26 H26 120.1 . . ?
C21 C26 C25 119.8(4) . . ?
C25 C26 H26 120.1 . . ?
C1 C2 P1 118.3(3) . . ?
C1 C2 C3 118.4(4) . . ?
C3 C2 P1 122.3(3) . . ?
C9 C14 H14 120.1 . . ?
C13 C14 C9 119.8(5) . . ?
C13 C14 H14 120.1 . . ?
C32 C27 P2 122.9(4) . . ?
C32 C27 C28 118.9(4) . . ?
C28 C27 P2 117.9(3) . . ?
C6 C1 N1 117.9(4) . . ?
C6 C1 C2 121.7(4) . . ?
C2 C1 N1 120.3(4) . . ?
C4 C3 C2 120.0(4) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C20 C19 C18 119.7(5) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C14 C13 H13 119.8 . . ?
C14 C13 C12 120.4(5) . . ?
C12 C13 H13 119.8 . . ?
C27 C32 H32 119.7 . . ?
C27 C32 C31 120.5(5) . . ?
C31 C32 H32 119.7 . . ?
C38 C33 P2 116.3(3) . . ?
C34 C33 P2 124.8(3) . . ?
C34 C33 C38 118.9(4) . . ?
O4 C42 W1 174.7(4) . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 120.0(4) . . ?
C23 C22 H22 120.0 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 119.9(5) . . ?
C25 C24 H24 120.0 . . ?
C29 C30 H30 119.9 . . ?
C29 C30 C31 120.2(5) . . ?
C31 C30 H30 119.9 . . ?
C27 C28 H28 119.8 . . ?
C29 C28 C27 120.4(5) . . ?
C29 C28 H28 119.8 . . ?
C33 C38 H38 119.7 . . ?
C37 C38 C33 120.7(5) . . ?
C37 C38 H38 119.7 . . ?
C33 C34 H34 119.9 . . ?
C35 C34 C33 120.3(4) . . ?
C35 C34 H34 119.9 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.4(5) . . ?
C24 C23 H23 119.8 . . ?
C26 C25 H25 119.8 . . ?
C24 C25 C26 120.4(5) . . ?
C24 C25 H25 119.8 . . ?
O3 C41 W1 175.8(4) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 C9 120.5(5) . . ?
C11 C10 H10 119.7 . . ?
C30 C29 C28 120.3(5) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C13 C12 H12 120.3 . . ?
C11 C12 C13 119.4(5) . . ?
C11 C12 H12 120.3 . . ?
O1 C39 W1 177.2(5) . . ?
C34 C35 H35 120.2 . . ?
C36 C35 C34 119.6(5) . . ?
C36 C35 H35 120.2 . . ?
C35 C36 H36 119.4 . . ?
C37 C36 C35 121.2(5) . . ?
C37 C36 H36 119.4 . . ?
C10 C11 C12 120.6(5) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C32 C31 H31 120.2 . . ?
C30 C31 C32 119.7(5) . . ?
C30 C31 H31 120.2 . . ?
C38 C37 H37 120.3 . . ?
C36 C37 C38 119.4(5) . . ?
C36 C37 H37 120.3 . . ?
O2 C40 W1 179.3(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.508
_oxdiff_exptl_absorpt_empirical_full_min 0.855
####################################################################### 
# 
# 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_msb-rk-156_mo
_database_code_depnum_ccdc_archive 'CCDC 1832223'
_audit_update_record             
;
2018-03-24 deposited with the CCDC.
2018-07-06 downloaded from the CCDC.
;
_audit_creation_date             2017-07-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H29 Cl2 N3 P2 Pt, C H Cl3'
_chemical_formula_sum            'C39 H30 Cl5 N3 P2 Pt'
_chemical_formula_weight         974.94
_chemical_absolute_configuration .
_chemical_melting_point          ?
_chemical_oxdiff_formula         C39H29N3P2PtCl2
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'
Cl Cl 0.1484 0.1585 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   10.2544(3)
_cell_length_b                   12.3816(4)
_cell_length_c                   28.9853(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3680.1(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12932
_cell_measurement_temperature    150
_cell_measurement_theta_max      30.6430
_cell_measurement_theta_min      2.1120
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.297
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85198
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.760
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1912
_exptl_crystal_size_max          0.175
_exptl_crystal_size_mid          0.157
_exptl_crystal_size_min          0.072
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0751
_diffrn_reflns_av_unetI/netI     0.0620
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            24542
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         1.645
_diffrn_ambient_temperature      150
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -49.00  70.00   0.50   16.00    --  -20.00  72.00-180.00  238
  2  ω    -38.50  40.00   0.50   16.00    --  -20.00  72.00-108.00  157
  3  ω    -30.00   0.00   0.50   16.00    --  -20.00 -72.00-108.00   60
  4  ω    -58.50  39.00   0.50   16.00    --  -20.00   0.00 -36.00  195
  5  ω    -74.50 -44.00   0.50   16.00    --  -20.00 -72.00 -36.00   61
;
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0289072000
_diffrn_orient_matrix_UB_12      0.0486333000
_diffrn_orient_matrix_UB_13      0.0078754000
_diffrn_orient_matrix_UB_21      0.0581406000
_diffrn_orient_matrix_UB_22      0.0284139000
_diffrn_orient_matrix_UB_23      -0.0053407000
_diffrn_orient_matrix_UB_31      -0.0238104000
_diffrn_orient_matrix_UB_32      0.0102409000
_diffrn_orient_matrix_UB_33      -0.0225689000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.771
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                6092
_reflns_number_total             6484
_reflns_odcompleteness_completeness 94.68
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     31.08
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_collection       'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         3.048
_refine_diff_density_min         -1.475
_refine_diff_density_rms         0.235
_refine_ls_abs_structure_details 
;
 Twinning involves inversion, so Flack parameter cannot be determined
;
_refine_ls_abs_structure_Flack   ?
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         6484
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0562
_refine_ls_restrained_S_all      1.110
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0375P)²+58.0700P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1305
_refine_ls_wR_factor_ref         0.1340
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.676(16)
 0.324(16)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(C35) \\sim Ueq: with sigma of 0.004 and sigma for terminal atoms of 0.01
Uanis(C17) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4.a Ternary CH refined with riding coordinates:
 C39(H39)
4.b Aromatic/amide H refined with riding coordinates:
 C32(H32), C31(H31), C30(H30), C29(H29), C28(H28), C26(H26), C25(H25),
 C24(H24), C23(H23), C22(H22), C6(H6), C4(H4), C3(H3), C5(H5), C38(H38),
 C37(H37), C36(H36), C35(H35), C34(H34), C10(H10), C11(H11), C12(H12), C13(H13),
  C14(H14), C20(H20), C19(H19), C18(H18), C17(H17), C16(H16)
4.c Fitted hexagon refined as free rotating group:
 C27(C32,C31,C30,C29,C28), C21(C26,C25,C24,C23,C22), C33(C38,C37,C36,C35,C34),
 C9(C10,C11,C12,C13,C14), C15(C20,C19,C18,C17,C16)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Pt1 Pt 0.56672(6) 0.58903(5) 0.66114(2) 0.01893(17) Uani 1 1 d . . . . .
P1 P 0.4985(4) 0.7224(3) 0.61432(15) 0.0199(9) Uani 1 1 d . . . . .
Cl1 Cl 0.7802(4) 0.6518(3) 0.65270(18) 0.0322(11) Uani 1 1 d . . . . .
P2 P 0.3718(4) 0.5074(3) 0.66349(18) 0.0202(9) Uani 1 1 d . . . . .
Cl2 Cl 0.6531(4) 0.4624(3) 0.71332(16) 0.0261(10) Uani 1 1 d . . . . .
Cl3 Cl -0.0581(7) 0.4770(5) 0.5731(2) 0.0580(15) Uani 1 1 d . . . . .
Cl5 Cl -0.0666(8) 0.3078(5) 0.6401(2) 0.0661(17) Uani 1 1 d . . . . .
Cl4 Cl -0.2623(6) 0.3186(6) 0.5705(3) 0.0667(19) Uani 1 1 d . . . . .
N1 N 0.2363(14) 0.6088(11) 0.5927(5) 0.023(3) Uani 1 1 d . . . . .
N2 N 0.1907(15) 0.5999(14) 0.5497(5) 0.035(4) Uani 1 1 d . . . . .
C27 C 0.2521(8) 0.5647(8) 0.7014(4) 0.019(4) Uani 1 1 d . . . . .
C32 C 0.1242(9) 0.5278(8) 0.7007(4) 0.027(4) Uani 1 1 d G . . . .
H32 H 0.0998 0.4711 0.6804 0.033 Uiso 1 1 calc R . . . .
C31 C 0.0318(7) 0.5737(9) 0.7298(4) 0.029(4) Uani 1 1 d G . . . .
H31 H -0.0556 0.5485 0.7294 0.034 Uiso 1 1 calc R . . . .
C30 C 0.0675(10) 0.6566(9) 0.7596(4) 0.036(4) Uani 1 1 d G . . . .
H30 H 0.0044 0.6880 0.7795 0.043 Uiso 1 1 calc R . . . .
C29 C 0.1955(11) 0.6936(8) 0.7603(4) 0.032(5) Uani 1 1 d G . . . .
H29 H 0.2199 0.7502 0.7806 0.039 Uiso 1 1 calc R . . . .
C28 C 0.2878(8) 0.6476(8) 0.7312(4) 0.025(4) Uani 1 1 d G . . . .
H28 H 0.3753 0.6729 0.7316 0.031 Uiso 1 1 calc R . . . .
C21 C 0.5991(9) 0.8430(7) 0.6203(4) 0.018(4) Uani 1 1 d . . . . .
C26 C 0.6387(10) 0.8753(8) 0.6640(3) 0.023(4) Uani 1 1 d G . . . .
H26 H 0.6100 0.8366 0.6904 0.028 Uiso 1 1 calc R . . . .
C25 C 0.7201(11) 0.9642(9) 0.6691(3) 0.029(4) Uani 1 1 d G . . . .
H25 H 0.7472 0.9863 0.6990 0.035 Uiso 1 1 calc R . . . .
C24 C 0.7621(11) 1.0208(8) 0.6304(4) 0.036(5) Uani 1 1 d G . . . .
H24 H 0.8178 1.0816 0.6339 0.043 Uiso 1 1 calc R . . . .
C23 C 0.7225(12) 0.9885(9) 0.5867(3) 0.033(5) Uani 1 1 d G . . . .
H23 H 0.7512 1.0272 0.5603 0.040 Uiso 1 1 calc R . . . .
C22 C 0.6411(11) 0.8996(9) 0.5816(3) 0.027(4) Uani 1 1 d G . . . .
H22 H 0.6140 0.8775 0.5517 0.032 Uiso 1 1 calc R . . . .
C6 C 0.1019(17) 0.7395(15) 0.6311(6) 0.028(4) Uani 1 1 d . . . . .
H6 H 0.0290 0.6949 0.6243 0.034 Uiso 1 1 calc R . . . .
C4 C 0.1906(17) 0.8984(14) 0.6643(7) 0.030(4) Uani 1 1 d . . . . .
H4 H 0.1790 0.9648 0.6801 0.036 Uiso 1 1 calc R . . . .
C3 C 0.3134(17) 0.8674(14) 0.6510(7) 0.030(5) Uani 1 1 d . . . . .
H3 H 0.3861 0.9120 0.6579 0.036 Uiso 1 1 calc R . . . .
C8 C 0.2804(18) 0.4442(13) 0.5695(6) 0.025(4) Uani 1 1 d . . . . .
C5 C 0.0844(18) 0.8346(15) 0.6550(7) 0.032(4) Uani 1 1 d . . . . .
H5 H -0.0001 0.8557 0.6649 0.039 Uiso 1 1 calc R . . . .
N3 N 0.2209(16) 0.4996(14) 0.5346(6) 0.036(4) Uani 1 1 d . . . . .
C1 C 0.2243(16) 0.7091(14) 0.6170(6) 0.021(4) Uani 1 1 d . . . . .
C33 C 0.3810(10) 0.3649(6) 0.6765(4) 0.018(4) Uani 1 1 d . . . . .
C38 C 0.3060(9) 0.3158(8) 0.7105(4) 0.023(4) Uani 1 1 d G . . . .
H38 H 0.2421 0.3564 0.7267 0.028 Uiso 1 1 calc R . . . .
C37 C 0.3247(10) 0.2073(8) 0.7208(3) 0.031(5) Uani 1 1 d G . . . .
H37 H 0.2734 0.1737 0.7441 0.038 Uiso 1 1 calc R . . . .
C36 C 0.4183(11) 0.1479(6) 0.6972(4) 0.030(4) Uani 1 1 d G . . . .
H36 H 0.4310 0.0737 0.7043 0.036 Uiso 1 1 calc R . . A .
C35 C 0.4933(9) 0.1970(7) 0.6632(4) 0.021(3) Uani 1 1 d G U . B 1
H35 H 0.5573 0.1564 0.6471 0.025 Uiso 1 1 calc R . . . .
C34 C 0.4747(10) 0.3056(7) 0.6529(3) 0.031(5) Uani 1 1 d G . . . .
H34 H 0.5259 0.3391 0.6296 0.037 Uiso 1 1 calc R . . B .
C7 C 0.2878(19) 0.5124(15) 0.6069(6) 0.029(4) Uani 1 1 d . . . . .
C2 C 0.3321(16) 0.7684(13) 0.6268(6) 0.022(4) Uani 1 1 d . . . . .
C9 C 0.3157(14) 0.3303(8) 0.5613(5) 0.041(6) Uani 1 1 d . . . . .
C10 C 0.4224(14) 0.3066(10) 0.5335(5) 0.043(5) Uani 1 1 d G . . . .
H10 H 0.4697 0.3634 0.5191 0.051 Uiso 1 1 calc R . . . .
C11 C 0.4598(14) 0.1999(12) 0.5267(5) 0.060(8) Uani 1 1 d G . . . .
H11 H 0.5328 0.1837 0.5077 0.072 Uiso 1 1 calc R . . . .
C12 C 0.3906(17) 0.1168(8) 0.5477(6) 0.072(9) Uani 1 1 d G . . . .
H12 H 0.4162 0.0439 0.5431 0.086 Uiso 1 1 calc R . . . .
C13 C 0.2839(16) 0.1405(9) 0.5755(5) 0.059(7) Uani 1 1 d G . . . .
H13 H 0.2366 0.0838 0.5899 0.071 Uiso 1 1 calc R . . . .
C14 C 0.2465(13) 0.2472(10) 0.5823(5) 0.044(6) Uani 1 1 d G . . . .
H14 H 0.1736 0.2634 0.6013 0.053 Uiso 1 1 calc R . . . .
C39 C -0.157(2) 0.3915(15) 0.6055(8) 0.047(6) Uani 1 1 d . . . . .
H39 H -0.2118 0.4378 0.6261 0.056 Uiso 1 1 calc R . . . .
C15 C 0.5018(12) 0.6862(9) 0.5543(3) 0.032(5) Uani 1 1 d . . . . .
C20 C 0.5878(12) 0.6045(9) 0.5418(4) 0.033(4) Uani 1 1 d G . . . .
H20 H 0.6416 0.5716 0.5645 0.039 Uiso 1 1 calc R . . . .
C19 C 0.5951(13) 0.5709(9) 0.4961(4) 0.049(6) Uani 1 1 d G . . . .
H19 H 0.6538 0.5151 0.4876 0.059 Uiso 1 1 calc R . . . .
C18 C 0.5164(16) 0.6190(10) 0.4629(3) 0.064(8) Uani 1 1 d G . . . .
H18 H 0.5214 0.5961 0.4317 0.076 Uiso 1 1 calc R . . . .
C17 C 0.4304(14) 0.7008(10) 0.4754(4) 0.033(4) Uani 1 1 d G U . . .
H17 H 0.3767 0.7337 0.4528 0.039 Uiso 1 1 calc R . . . .
C16 C 0.4231(11) 0.7343(8) 0.5211(4) 0.042(5) Uani 1 1 d G . . . .
H16 H 0.3644 0.7902 0.5297 0.050 Uiso 1 1 calc R . . . .


_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
Pt1 P1 2.249(4) . ?
Pt1 Cl1 2.336(4) . ?
Pt1 P2 2.241(4) . ?
Pt1 Cl2 2.352(4) . ?
P1 C21 1.823(8) . ?
P1 C2 1.834(17) . ?
P1 C15 1.796(10) . ?
P2 C27 1.793(9) . ?
P2 C33 1.807(8) . ?
P2 C7 1.853(19) . ?
Cl3 C39 1.74(2) . ?
Cl5 C39 1.72(2) . ?
Cl4 C39 1.73(2) . ?
N1 N2 1.333(19) . ?
N1 C1 1.43(2) . ?
N1 C7 1.37(2) . ?
N2 N3 1.35(2) . ?
C27 C32 1.3900 . ?
C27 C28 1.3900 . ?
C32 H32 0.9500 . ?
C32 C31 1.3900 . ?
C31 H31 0.9500 . ?
C31 C30 1.3900 . ?
C30 H30 0.9500 . ?
C30 C29 1.3900 . ?
C29 H29 0.9500 . ?
C29 C28 1.3900 . ?
C28 H28 0.9500 . ?
C21 C26 1.3900 . ?
C21 C22 1.3900 . ?
C26 H26 0.9500 . ?
C26 C25 1.3900 . ?
C25 H25 0.9500 . ?
C25 C24 1.3900 . ?
C24 H24 0.9500 . ?
C24 C23 1.3900 . ?
C23 H23 0.9500 . ?
C23 C22 1.3900 . ?
C22 H22 0.9500 . ?
C6 H6 0.9500 . ?
C6 C5 1.38(3) . ?
C6 C1 1.37(2) . ?
C4 H4 0.9500 . ?
C4 C3 1.37(2) . ?
C4 C5 1.37(2) . ?
C3 H3 0.9500 . ?
C3 C2 1.42(2) . ?
C8 N3 1.37(2) . ?
C8 C7 1.38(3) . ?
C8 C9 1.476(19) . ?
C5 H5 0.9500 . ?
C1 C2 1.36(2) . ?
C33 C38 1.3900 . ?
C33 C34 1.3900 . ?
C38 H38 0.9500 . ?
C38 C37 1.3900 . ?
C37 H37 0.9500 . ?
C37 C36 1.3900 . ?
C36 H36 0.9500 . ?
C36 C35 1.3900 . ?
C35 H35 0.9500 . ?
C35 C34 1.3900 . ?
C34 H34 0.9500 . ?
C9 C10 1.3900 . ?
C9 C14 1.3900 . ?
C10 H10 0.9500 . ?
C10 C11 1.3900 . ?
C11 H11 0.9500 . ?
C11 C12 1.3900 . ?
C12 H12 0.9500 . ?
C12 C13 1.3900 . ?
C13 H13 0.9500 . ?
C13 C14 1.3900 . ?
C14 H14 0.9500 . ?
C39 H39 1.0000 . ?
C15 C20 1.3900 . ?
C15 C16 1.3900 . ?
C20 H20 0.9500 . ?
C20 C19 1.3900 . ?
C19 H19 0.9500 . ?
C19 C18 1.3900 . ?
C18 H18 0.9500 . ?
C18 C17 1.3900 . ?
C17 H17 0.9500 . ?
C17 C16 1.3900 . ?
C16 H16 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 Pt1 Cl1 89.09(16) . . ?
P1 Pt1 Cl2 174.15(16) . . ?
Cl1 Pt1 Cl2 86.34(16) . . ?
P2 Pt1 P1 94.11(16) . . ?
P2 Pt1 Cl1 171.60(16) . . ?
P2 Pt1 Cl2 90.92(16) . . ?
C21 P1 Pt1 111.6(4) . . ?
C21 P1 C2 104.7(7) . . ?
C2 P1 Pt1 113.5(6) . . ?
C15 P1 Pt1 113.3(4) . . ?
C15 P1 C21 106.5(6) . . ?
C15 P1 C2 106.6(7) . . ?
C27 P2 Pt1 116.8(4) . . ?
C27 P2 C33 107.1(5) . . ?
C27 P2 C7 102.2(7) . . ?
C33 P2 Pt1 113.5(4) . . ?
C33 P2 C7 104.0(7) . . ?
C7 P2 Pt1 111.9(6) . . ?
N2 N1 C1 120.1(15) . . ?
N2 N1 C7 110.2(15) . . ?
C7 N1 C1 129.7(14) . . ?
N1 N2 N3 107.4(14) . . ?
C32 C27 P2 120.5(6) . . ?
C32 C27 C28 120.0 . . ?
C28 C27 P2 119.5(6) . . ?
C27 C32 H32 120.0 . . ?
C27 C32 C31 120.0 . . ?
C31 C32 H32 120.0 . . ?
C32 C31 H31 120.0 . . ?
C30 C31 C32 120.0 . . ?
C30 C31 H31 120.0 . . ?
C31 C30 H30 120.0 . . ?
C31 C30 C29 120.0 . . ?
C29 C30 H30 120.0 . . ?
C30 C29 H29 120.0 . . ?
C28 C29 C30 120.0 . . ?
C28 C29 H29 120.0 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 120.0 . . ?
C29 C28 H28 120.0 . . ?
C26 C21 P1 119.1(6) . . ?
C26 C21 C22 120.0 . . ?
C22 C21 P1 120.8(6) . . ?
C21 C26 H26 120.0 . . ?
C21 C26 C25 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C25 H25 120.0 . . ?
C24 C25 C26 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C24 H24 120.0 . . ?
C23 C24 C25 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C23 H23 120.0 . . ?
C22 C23 C24 120.0 . . ?
C22 C23 H23 120.0 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.0 . . ?
C23 C22 H22 120.0 . . ?
C5 C6 H6 119.9 . . ?
C1 C6 H6 119.9 . . ?
C1 C6 C5 120.2(18) . . ?
C3 C4 H4 119.6 . . ?
C3 C4 C5 120.8(17) . . ?
C5 C4 H4 119.6 . . ?
C4 C3 H3 119.9 . . ?
C4 C3 C2 120.2(16) . . ?
C2 C3 H3 119.9 . . ?
N3 C8 C7 107.5(16) . . ?
N3 C8 C9 118.0(15) . . ?
C7 C8 C9 134.4(16) . . ?
C6 C5 H5 120.4 . . ?
C4 C5 C6 119.1(17) . . ?
C4 C5 H5 120.4 . . ?
N2 N3 C8 108.7(15) . . ?
C6 C1 N1 117.6(16) . . ?
C2 C1 N1 120.1(15) . . ?
C2 C1 C6 122.3(17) . . ?
C38 C33 P2 123.1(6) . . ?
C38 C33 C34 120.0 . . ?
C34 C33 P2 116.7(6) . . ?
C33 C38 H38 120.0 . . ?
C33 C38 C37 120.0 . . ?
C37 C38 H38 120.0 . . ?
C38 C37 H37 120.0 . . ?
C36 C37 C38 120.0 . . ?
C36 C37 H37 120.0 . . ?
C37 C36 H36 120.0 . . ?
C37 C36 C35 120.0 . . ?
C35 C36 H36 120.0 . . ?
C36 C35 H35 120.0 . . ?
C34 C35 C36 120.0 . . ?
C34 C35 H35 120.0 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 120.0 . . ?
C35 C34 H34 120.0 . . ?
N1 C7 P2 118.4(13) . . ?
N1 C7 C8 106.0(15) . . ?
C8 C7 P2 134.6(15) . . ?
C3 C2 P1 119.3(13) . . ?
C1 C2 P1 123.3(13) . . ?
C1 C2 C3 117.3(16) . . ?
C10 C9 C8 119.2(11) . . ?
C10 C9 C14 120.0 . . ?
C14 C9 C8 120.8(11) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 120.0 . . ?
C14 C13 H13 120.0 . . ?
C9 C14 H14 120.0 . . ?
C13 C14 C9 120.0 . . ?
C13 C14 H14 120.0 . . ?
Cl3 C39 H39 107.4 . . ?
Cl5 C39 Cl3 111.5(13) . . ?
Cl5 C39 Cl4 111.4(11) . . ?
Cl5 C39 H39 107.4 . . ?
Cl4 C39 Cl3 111.3(13) . . ?
Cl4 C39 H39 107.4 . . ?
C20 C15 P1 116.5(7) . . ?
C20 C15 C16 120.0 . . ?
C16 C15 P1 123.5(7) . . ?
C15 C20 H20 120.0 . . ?
C15 C20 C19 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C19 H19 120.0 . . ?
C18 C19 C20 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C18 H18 120.0 . . ?
C19 C18 C17 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C17 H17 120.0 . . ?
C18 C17 C16 120.0 . . ?
C16 C17 H17 120.0 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.0 . . ?
C17 C16 H16 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pt1 P1 C21 C26 -41.4(7) . . . . ?
Pt1 P1 C21 C22 135.7(5) . . . . ?
Pt1 P1 C2 C3 103.1(14) . . . . ?
Pt1 P1 C2 C1 -72.0(16) . . . . ?
Pt1 P1 C15 C20 -24.0(8) . . . . ?
Pt1 P1 C15 C16 155.2(6) . . . . ?
Pt1 P2 C27 C32 171.9(5) . . . . ?
Pt1 P2 C27 C28 -7.3(8) . . . . ?
Pt1 P2 C33 C38 130.1(6) . . . . ?
Pt1 P2 C33 C34 -45.6(7) . . . . ?
Pt1 P2 C7 N1 -73.2(15) . . . . ?
Pt1 P2 C7 C8 93(2) . . . . ?
P1 C21 C26 C25 177.2(8) . . . . ?
P1 C21 C22 C23 -177.1(8) . . . . ?
P1 C15 C20 C19 179.2(9) . . . . ?
P1 C15 C16 C17 -179.2(10) . . . . ?
P2 C27 C32 C31 -179.2(9) . . . . ?
P2 C27 C28 C29 179.2(8) . . . . ?
P2 C33 C38 C37 -175.5(8) . . . . ?
P2 C33 C34 C35 175.8(8) . . . . ?
N1 N2 N3 C8 3(2) . . . . ?
N1 C1 C2 P1 -5(2) . . . . ?
N1 C1 C2 C3 179.8(15) . . . . ?
N2 N1 C1 C6 71(2) . . . . ?
N2 N1 C1 C2 -111.5(19) . . . . ?
N2 N1 C7 P2 174.3(12) . . . . ?
N2 N1 C7 C8 4(2) . . . . ?
C27 P2 C33 C38 -0.4(8) . . . . ?
C27 P2 C33 C34 -176.1(6) . . . . ?
C27 P2 C7 N1 52.4(15) . . . . ?
C27 P2 C7 C8 -141(2) . . . . ?
C27 C32 C31 C30 0.0 . . . . ?
C32 C27 C28 C29 0.0 . . . . ?
C32 C31 C30 C29 0.0 . . . . ?
C31 C30 C29 C28 0.0 . . . . ?
C30 C29 C28 C27 0.0 . . . . ?
C28 C27 C32 C31 0.0 . . . . ?
C21 P1 C2 C3 -18.8(15) . . . . ?
C21 P1 C2 C1 166.0(14) . . . . ?
C21 P1 C15 C20 99.0(7) . . . . ?
C21 P1 C15 C16 -81.8(8) . . . . ?
C21 C26 C25 C24 0.0 . . . . ?
C26 C21 C22 C23 0.0 . . . . ?
C26 C25 C24 C23 0.0 . . . . ?
C25 C24 C23 C22 0.0 . . . . ?
C24 C23 C22 C21 0.0 . . . . ?
C22 C21 C26 C25 0.0 . . . . ?
C6 C1 C2 P1 172.8(14) . . . . ?
C6 C1 C2 C3 -2(3) . . . . ?
C4 C3 C2 P1 -174.1(15) . . . . ?
C4 C3 C2 C1 1(3) . . . . ?
C3 C4 C5 C6 -1(3) . . . . ?
C8 C9 C10 C11 177.8(14) . . . . ?
C8 C9 C14 C13 -177.7(14) . . . . ?
C5 C6 C1 N1 179.4(15) . . . . ?
C5 C6 C1 C2 2(3) . . . . ?
C5 C4 C3 C2 1(3) . . . . ?
N3 C8 C7 P2 -170.0(16) . . . . ?
N3 C8 C7 N1 -2(2) . . . . ?
N3 C8 C9 C10 74.8(18) . . . . ?
N3 C8 C9 C14 -107.4(17) . . . . ?
C1 N1 N2 N3 176.9(15) . . . . ?
C1 N1 C7 P2 -7(3) . . . . ?
C1 N1 C7 C8 -177.4(17) . . . . ?
C1 C6 C5 C4 0(3) . . . . ?
C33 P2 C27 C32 -59.5(8) . . . . ?
C33 P2 C27 C28 121.3(7) . . . . ?
C33 P2 C7 N1 163.8(14) . . . . ?
C33 P2 C7 C8 -29(2) . . . . ?
C33 C38 C37 C36 0.0 . . . . ?
C38 C33 C34 C35 0.0 . . . . ?
C38 C37 C36 C35 0.0 . . . . ?
C37 C36 C35 C34 0.0 . . . . ?
C36 C35 C34 C33 0.0 . . . . ?
C34 C33 C38 C37 0.0 . . . . ?
C7 P2 C27 C32 49.5(9) . . . . ?
C7 P2 C27 C28 -129.7(8) . . . . ?
C7 P2 C33 C38 -108.1(9) . . . . ?
C7 P2 C33 C34 76.2(8) . . . . ?
C7 N1 N2 N3 -4(2) . . . . ?
C7 N1 C1 C6 -108(2) . . . . ?
C7 N1 C1 C2 70(3) . . . . ?
C7 C8 N3 N2 0(2) . . . . ?
C7 C8 C9 C10 -109(2) . . . . ?
C7 C8 C9 C14 69(3) . . . . ?
C2 P1 C21 C26 81.8(8) . . . . ?
C2 P1 C21 C22 -101.1(8) . . . . ?
C2 P1 C15 C20 -149.6(8) . . . . ?
C2 P1 C15 C16 29.6(10) . . . . ?
C9 C8 N3 N2 176.8(15) . . . . ?
C9 C8 C7 P2 13(4) . . . . ?
C9 C8 C7 N1 -178.8(19) . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
C10 C9 C14 C13 0.0 . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C12 C13 C14 C9 0.0 . . . . ?
C14 C9 C10 C11 0.0 . . . . ?
C15 P1 C21 C26 -165.5(7) . . . . ?
C15 P1 C21 C22 11.6(8) . . . . ?
C15 P1 C2 C3 -131.5(14) . . . . ?
C15 P1 C2 C1 53.4(16) . . . . ?
C15 C20 C19 C18 0.0 . . . . ?
C20 C15 C16 C17 0.0 . . . . ?
C20 C19 C18 C17 0.0 . . . . ?
C19 C18 C17 C16 0.0 . . . . ?
C18 C17 C16 C15 0.0 . . . . ?
C16 C15 C20 C19 0.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.849
_oxdiff_exptl_absorpt_empirical_full_min 0.573
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.676(16)
2 0.324(16)

####################################################################### 
# 
# 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_msb-rk-186_Ru-Cp
_database_code_depnum_ccdc_archive 'CCDC 1832220'
_audit_update_record             
;
2018-03-24 deposited with the CCDC.
2018-07-06 downloaded from the CCDC.
;
_audit_creation_date             2017-03-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C43 H34 Cl N3 P2 Ru), C H Cl3'
_chemical_formula_sum            'C87 H69 Cl5 N6 P4 Ru2'
_chemical_formula_weight         1701.75
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 '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'
P P 0.1023 0.0942 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.7636(3)
_cell_length_b                   14.7629(4)
_cell_length_c                   22.1839(5)
_cell_angle_alpha                76.1417(19)
_cell_angle_beta                 85.9054(18)
_cell_angle_gamma                85.3961(19)
_cell_volume                     4355.90(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    23467
_cell_measurement_temperature    150
_cell_measurement_theta_max      30.8670
_cell_measurement_theta_min      2.0210
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.619
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89278
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1732
_exptl_crystal_size_max          0.123
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.065
_exptl_transmission_factor_max   1
_exptl_transmission_factor_min   0.854
_diffrn_reflns_av_R_equivalents  0.1165
_diffrn_reflns_av_unetI/netI     0.0765
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            83601
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.085
_diffrn_ambient_temperature      150
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12055
_reflns_number_total             15315
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_data_collection       
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.620
_refine_diff_density_min         -0.879
_refine_diff_density_rms         0.137
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     937
_refine_ls_number_reflns         15315
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0785
_refine_ls_R_factor_gt           0.0582
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0639P)²+6.7508P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1362
_refine_ls_wR_factor_ref         0.1493
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Ternary CH refined with riding coordinates:
 C87(H87)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C81(H81), C38(H38), C80(H80), C75(H75), C46(H46), C5(H5), C16(H16),
 C69(H69), C49(H49), C74(H74), C65(H65), C34(H34), C10(H10), C72(H72), C36(H36),
  C73(H73), C79(H79), C60(H60), C3(H3), C14(H14), C53(H53), C37(H37), C56(H56),
 C59(H59), C22(H22), C47(H47), C28(H28), C54(H54), C20(H20), C24(H24), C26(H26),
  C63(H63), C11(H11), C35(H35), C23(H23), C71(H71), C77(H77), C57(H57),
 C61(H61), C19(H19), C48(H48), C55(H55), C67(H67), C62(H62), C84(H84), C25(H25),
  C39(H39), C4(H4), C78(H78), C17(H17), C86(H86), C29(H29), C32(H32), C68(H68),
 C85(H85), C66(H66), C18(H18), C12(H12), C82(H82), C13(H13), C30(H30), C43(H43),
  C31(H31), C83(H83), C42(H42), C41(H41), C40(H40)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Ru2 Ru 0.23985(3) 0.67359(3) 0.48539(2) 0.02219(11) Uani 1 1 d . . . . .
Ru1 Ru 0.29202(3) 0.70860(3) 0.15688(2) 0.02236(11) Uani 1 1 d . . . . .
Cl1 Cl 0.29645(9) 0.80586(8) 0.23043(5) 0.0260(3) Uani 1 1 d . . . . .
Cl2 Cl 0.21489(9) 0.62910(8) 0.59869(5) 0.0296(3) Uani 1 1 d . . . . .
P4 P 0.38526(9) 0.73806(8) 0.48818(5) 0.0215(3) Uani 1 1 d . . . . .
P2 P 0.13904(9) 0.76687(8) 0.12712(5) 0.0214(3) Uani 1 1 d . . . . .
P3 P 0.15391(9) 0.81245(9) 0.48473(6) 0.0238(3) Uani 1 1 d . . . . .
P1 P 0.36386(9) 0.82270(9) 0.08286(5) 0.0240(3) Uani 1 1 d . . . . .
Cl5 Cl 0.19324(15) 0.66466(15) 0.78806(9) 0.0791(6) Uani 1 1 d . . . . .
Cl4 Cl 0.38613(16) 0.70754(18) 0.74623(12) 0.0934(7) Uani 1 1 d . . . . .
Cl3 Cl 0.3312(2) 0.51789(17) 0.76911(13) 0.1174(10) Uani 1 1 d . . . . .
N1 N 0.1685(3) 0.9400(3) 0.04739(17) 0.0229(9) Uani 1 1 d . . . . .
N6 N 0.4115(3) 1.0186(3) 0.44695(19) 0.0295(10) Uani 1 1 d . . . . .
N2 N 0.1509(3) 0.9973(3) -0.00808(17) 0.0270(9) Uani 1 1 d . . . . .
N3 N 0.0988(3) 0.9531(3) -0.03753(18) 0.0264(9) Uani 1 1 d . . . . .
N5 N 0.3483(3) 1.0066(3) 0.49397(18) 0.0280(9) Uani 1 1 d . . . . .
N4 N 0.3331(3) 0.9141(3) 0.51107(17) 0.0246(9) Uani 1 1 d . . . . .
C15 C 0.3471(3) 0.8333(3) 0.0006(2) 0.0252(11) Uani 1 1 d . . . . .
C6 C 0.1895(4) 1.0506(3) 0.1085(2) 0.0255(11) Uani 1 1 d . . . . .
H6 H 0.123340 1.072345 0.102050 0.031 Uiso 1 1 calc R . . . .
C81 C 0.5521(4) 0.6502(3) 0.4382(2) 0.0253(11) Uani 1 1 d . . . . .
H81 H 0.569673 0.624427 0.479730 0.030 Uiso 1 1 calc R . . . .
C33 C 0.0561(4) 0.8207(3) 0.1796(2) 0.0243(11) Uani 1 1 d . . . . .
C70 C 0.4595(3) 0.7009(3) 0.5562(2) 0.0232(10) Uani 1 1 d . . . . .
C38 C 0.0630(4) 0.7882(3) 0.2432(2) 0.0278(11) Uani 1 1 d . . . . .
H38 H 0.109914 0.738949 0.258992 0.033 Uiso 1 1 calc R . . . .
C51 C 0.4399(3) 0.9337(3) 0.4333(2) 0.0244(11) Uani 1 1 d . . . . .
C21 C 0.4973(4) 0.8186(3) 0.0855(2) 0.0269(11) Uani 1 1 d . . . . .
C45 C 0.1728(4) 0.8559(3) 0.5535(2) 0.0241(10) Uani 1 1 d . . . . .
C80 C 0.6081(4) 0.6265(4) 0.3894(2) 0.0339(12) Uani 1 1 d . . . . .
H80 H 0.663364 0.583468 0.397717 0.041 Uiso 1 1 calc R . . . .
C75 C 0.4591(4) 0.6089(3) 0.5895(2) 0.0277(11) Uani 1 1 d . . . . .
H75 H 0.414707 0.568908 0.580108 0.033 Uiso 1 1 calc R . . . .
C50 C 0.3891(3) 0.8643(3) 0.4748(2) 0.0219(10) Uani 1 1 d . . . . .
C44 C 0.2630(4) 0.8879(3) 0.5623(2) 0.0257(11) Uani 1 1 d . . . . .
C46 C 0.1030(4) 0.8475(4) 0.6029(2) 0.0317(12) Uani 1 1 d . . . . .
H46 H 0.040730 0.827121 0.598453 0.038 Uiso 1 1 calc R . . . .
C5 C 0.2468(4) 1.0948(3) 0.1397(2) 0.0317(12) Uani 1 1 d . . . . .
H5 H 0.220373 1.145894 0.156078 0.038 Uiso 1 1 calc R . . . .
C16 C 0.3563(4) 0.9184(4) -0.0430(2) 0.0298(12) Uani 1 1 d . . . . .
H16 H 0.369400 0.972399 -0.029511 0.036 Uiso 1 1 calc R . . . .
C8 C 0.0804(3) 0.8679(3) -0.0007(2) 0.0236(10) Uani 1 1 d . . . . .
C2 C 0.3242(4) 0.9388(3) 0.0953(2) 0.0247(11) Uani 1 1 d . . . . .
C64 C 0.0217(3) 0.8028(3) 0.4881(2) 0.0260(11) Uani 1 1 d . . . . .
C9 C 0.0214(4) 0.8076(3) -0.0255(2) 0.0260(11) Uani 1 1 d . . . . .
C69 C -0.0417(4) 0.8702(4) 0.4524(2) 0.0316(12) Uani 1 1 d . . . . .
H69 H -0.016148 0.923823 0.425075 0.038 Uiso 1 1 calc R . . . .
C49 C 0.2840(4) 0.9059(3) 0.6176(2) 0.0314(12) Uani 1 1 d . . . . .
H49 H 0.346144 0.925900 0.622606 0.038 Uiso 1 1 calc R . . . .
C74 C 0.5228(4) 0.5744(4) 0.6365(2) 0.0315(12) Uani 1 1 d . . . . .
H74 H 0.521776 0.511086 0.659122 0.038 Uiso 1 1 calc R . . . .
C65 C -0.0178(4) 0.7244(4) 0.5283(2) 0.0348(13) Uani 1 1 d . . . . .
H65 H 0.023772 0.677853 0.553062 0.042 Uiso 1 1 calc R . . . .
C34 C -0.0117(4) 0.8919(4) 0.1571(2) 0.0308(12) Uani 1 1 d . . . . .
H34 H -0.016335 0.914765 0.113495 0.037 Uiso 1 1 calc R . . . .
C10 C -0.0653(4) 0.7741(3) 0.0056(2) 0.0311(12) Uani 1 1 d . . . . .
H10 H -0.086301 0.788774 0.044064 0.037 Uiso 1 1 calc R . . . .
C72 C 0.5882(4) 0.7238(4) 0.6182(2) 0.0388(14) Uani 1 1 d . . . . .
H72 H 0.632624 0.763601 0.627951 0.047 Uiso 1 1 calc R . . . .
C36 C -0.0669(4) 0.8993(4) 0.2617(3) 0.0402(14) Uani 1 1 d . . . . .
H36 H -0.108511 0.926505 0.289534 0.048 Uiso 1 1 calc R . . . .
C7 C 0.1259(3) 0.8569(3) 0.0551(2) 0.0219(10) Uani 1 1 d . . . . .
C73 C 0.5879(4) 0.6323(4) 0.6507(2) 0.0368(13) Uani 1 1 d . . . . .
H73 H 0.632024 0.608688 0.682707 0.044 Uiso 1 1 calc R . . . .
C79 C 0.5848(4) 0.6645(4) 0.3293(2) 0.0399(14) Uani 1 1 d . . . . .
H79 H 0.624024 0.648249 0.295983 0.048 Uiso 1 1 calc R . . . .
C60 C 0.2027(4) 0.9756(4) 0.3102(2) 0.0357(13) Uani 1 1 d . . . . .
H60 H 0.217356 0.965920 0.269648 0.043 Uiso 1 1 calc R . . . .
C3 C 0.3816(4) 0.9849(3) 0.1256(2) 0.0301(12) Uani 1 1 d . . . . .
H3 H 0.447705 0.963144 0.132266 0.036 Uiso 1 1 calc R . . . .
C14 C 0.0486(4) 0.7900(4) -0.0834(2) 0.0336(12) Uani 1 1 d . . . . .
H14 H 0.105736 0.814988 -0.105743 0.040 Uiso 1 1 calc R . . . .
C52 C 0.5126(4) 0.9323(3) 0.3818(2) 0.0258(11) Uani 1 1 d . . . . .
C53 C 0.4930(4) 0.9873(4) 0.3233(2) 0.0386(13) Uani 1 1 d . . . . .
H53 H 0.433324 1.024543 0.317203 0.046 Uiso 1 1 calc R . . . .
C1 C 0.2284(3) 0.9747(3) 0.0865(2) 0.0218(10) Uani 1 1 d . . . . .
C58 C 0.1714(3) 0.9134(3) 0.4195(2) 0.0237(10) Uani 1 1 d . . . . .
C37 C 0.0019(4) 0.8270(4) 0.2838(2) 0.0342(13) Uani 1 1 d . . . . .
H37 H 0.007004 0.803956 0.327362 0.041 Uiso 1 1 calc R . . . .
C56 C 0.6683(4) 0.8810(4) 0.3405(2) 0.0334(12) Uani 1 1 d . . . . .
H56 H 0.728531 0.844748 0.346352 0.040 Uiso 1 1 calc R . . . .
C59 C 0.1962(4) 0.9001(4) 0.3607(2) 0.0299(12) Uani 1 1 d . . . . .
H59 H 0.208933 0.838482 0.354946 0.036 Uiso 1 1 calc R . . . .
C22 C 0.5607(4) 0.8369(3) 0.0328(2) 0.0297(12) Uani 1 1 d . . . . .
H22 H 0.535649 0.850307 -0.007397 0.036 Uiso 1 1 calc R . . . .
C47 C 0.1227(4) 0.8681(4) 0.6578(2) 0.0376(13) Uani 1 1 d . . . . .
H47 H 0.073063 0.864144 0.690264 0.045 Uiso 1 1 calc R . . . .
C28 C 0.1009(4) 0.6282(3) 0.0670(2) 0.0297(12) Uani 1 1 d . . . . .
H28 H 0.156664 0.647896 0.040855 0.036 Uiso 1 1 calc R . . . .
C27 C 0.0681(4) 0.6747(3) 0.1132(2) 0.0247(11) Uani 1 1 d . . . . .
C54 C 0.5608(4) 0.9881(4) 0.2735(2) 0.0417(14) Uani 1 1 d . . . . .
H54 H 0.547629 1.026001 0.233468 0.050 Uiso 1 1 calc R . . . .
C76 C 0.4695(3) 0.7122(3) 0.4264(2) 0.0239(11) Uani 1 1 d . . . . .
C20 C 0.3304(4) 0.7553(4) -0.0206(2) 0.0290(11) Uani 1 1 d . . . . .
H20 H 0.325589 0.696526 0.008205 0.035 Uiso 1 1 calc R . . . .
C24 C 0.6972(4) 0.8163(4) 0.0973(3) 0.0409(14) Uani 1 1 d . . . . .
H24 H 0.765424 0.816533 0.101292 0.049 Uiso 1 1 calc R . . . .
C26 C 0.5351(4) 0.7979(4) 0.1434(2) 0.0403(14) Uani 1 1 d . . . . .
H26 H 0.492802 0.784193 0.179678 0.048 Uiso 1 1 calc R . . . .
C63 C 0.1551(4) 1.0047(3) 0.4275(2) 0.0311(12) Uani 1 1 d . . . . .
H63 H 0.137211 1.014698 0.467686 0.037 Uiso 1 1 calc R . . . .
C11 C -0.1197(4) 0.7202(4) -0.0194(3) 0.0377(13) Uani 1 1 d . . . . .
H11 H -0.177306 0.695794 0.002531 0.045 Uiso 1 1 calc R . . . .
C35 C -0.0734(4) 0.9308(4) 0.1978(2) 0.0390(14) Uani 1 1 d . . . . .
H35 H -0.120629 0.979513 0.181726 0.047 Uiso 1 1 calc R . . . .
C23 C 0.6596(4) 0.8354(4) 0.0391(3) 0.0374(13) Uani 1 1 d . . . . .
H23 H 0.702467 0.847693 0.003005 0.045 Uiso 1 1 calc R . . . .
C71 C 0.5243(4) 0.7591(4) 0.5712(2) 0.0300(12) Uani 1 1 d . . . . .
H71 H 0.524784 0.822775 0.549207 0.036 Uiso 1 1 calc R . . . .
C77 C 0.4473(4) 0.7500(3) 0.3652(2) 0.0264(11) Uani 1 1 d . . . . .
H77 H 0.392053 0.792807 0.356333 0.032 Uiso 1 1 calc R . . . .
C57 C 0.6024(4) 0.8809(3) 0.3902(2) 0.0284(11) Uani 1 1 d . . . . .
H57 H 0.618039 0.845648 0.430456 0.034 Uiso 1 1 calc R . . . .
C61 C 0.1875(4) 1.0658(4) 0.3192(2) 0.0398(14) Uani 1 1 d . . . . .
H61 H 0.193004 1.117776 0.284600 0.048 Uiso 1 1 calc R . . . .
C19 C 0.3207(4) 0.7617(4) -0.0833(2) 0.0370(13) Uani 1 1 d . . . . .
H19 H 0.308373 0.707905 -0.097286 0.044 Uiso 1 1 calc R . . . .
C48 C 0.2129(4) 0.8943(4) 0.6663(2) 0.0368(13) Uani 1 1 d . . . . .
H48 H 0.227017 0.904676 0.705365 0.044 Uiso 1 1 calc R . . . .
C55 C 0.6468(4) 0.9336(4) 0.2824(2) 0.0386(14) Uani 1 1 d . . . . .
H55 H 0.691804 0.932401 0.248057 0.046 Uiso 1 1 calc R . . . .
C67 C -0.1785(4) 0.7821(5) 0.4967(3) 0.0497(16) Uani 1 1 d . . . . .
H67 H -0.246863 0.775355 0.500170 0.060 Uiso 1 1 calc R . . . .
C62 C 0.1648(4) 1.0804(4) 0.3774(2) 0.0360(13) Uani 1 1 d . . . . .
H62 H 0.155709 1.142265 0.383295 0.043 Uiso 1 1 calc R . . . .
C84 C 0.2515(4) 0.6442(4) 0.3929(2) 0.0325(12) Uani 1 1 d . . . . .
H84 H 0.279021 0.687143 0.358214 0.039 Uiso 1 1 calc R . . . .
C25 C 0.6354(4) 0.7972(4) 0.1487(3) 0.0451(15) Uani 1 1 d . . . . .
H25 H 0.660951 0.783192 0.188822 0.054 Uiso 1 1 calc R . . . .
C39 C 0.3045(4) 0.5720(3) 0.1330(2) 0.0368(13) Uani 1 1 d . . . . .
H39 H 0.281713 0.564148 0.095299 0.044 Uiso 1 1 calc R . . . .
C4 C 0.3433(4) 1.0630(4) 0.1465(2) 0.0371(13) Uani 1 1 d . . . . .
H4 H 0.384508 1.094911 0.165843 0.045 Uiso 1 1 calc R . . . .
C78 C 0.5045(4) 0.7262(4) 0.3172(2) 0.0363(13) Uani 1 1 d . . . . .
H78 H 0.488391 0.752605 0.275415 0.044 Uiso 1 1 calc R . . . .
C17 C 0.3467(4) 0.9250(4) -0.1056(2) 0.0352(13) Uani 1 1 d . . . . .
H17 H 0.352110 0.983395 -0.134721 0.042 Uiso 1 1 calc R . . . .
C86 C 0.1413(4) 0.5714(4) 0.4685(2) 0.0346(13) Uani 1 1 d . . . . .
H86 H 0.082738 0.556527 0.493062 0.041 Uiso 1 1 calc R . . . .
C29 C 0.0524(4) 0.5534(4) 0.0591(3) 0.0408(14) Uani 1 1 d . . . . .
H29 H 0.074841 0.521942 0.027577 0.049 Uiso 1 1 calc R . . . .
C32 C -0.0133(4) 0.6455(4) 0.1506(2) 0.0382(13) Uani 1 1 d . . . . .
H32 H -0.036714 0.677272 0.181788 0.046 Uiso 1 1 calc R . . . .
C68 C -0.1412(4) 0.8596(4) 0.4565(3) 0.0422(15) Uani 1 1 d . . . . .
H68 H -0.183611 0.905444 0.431845 0.051 Uiso 1 1 calc R . . . .
C85 C 0.1519(4) 0.6434(4) 0.4147(2) 0.0343(13) Uani 1 1 d . . . . .
H85 H 0.100619 0.685002 0.395726 0.041 Uiso 1 1 calc R . . . .
C66 C -0.1175(4) 0.7147(4) 0.5318(3) 0.0435(14) Uani 1 1 d . . . . .
H66 H -0.143821 0.661084 0.558652 0.052 Uiso 1 1 calc R . . . .
C18 C 0.3292(4) 0.8470(4) -0.1255(2) 0.0388(14) Uani 1 1 d . . . . .
H18 H 0.322813 0.851536 -0.168480 0.047 Uiso 1 1 calc R . . . .
C12 C -0.0912(4) 0.7010(4) -0.0764(3) 0.0434(15) Uani 1 1 d . . . . .
H12 H -0.129539 0.663416 -0.093405 0.052 Uiso 1 1 calc R . . . .
C82 C 0.2353(4) 0.5253(3) 0.4791(2) 0.0346(13) Uani 1 1 d . . . . .
H82 H 0.250381 0.473176 0.512292 0.042 Uiso 1 1 calc R . . . .
C13 C -0.0079(4) 0.7359(4) -0.1086(3) 0.0441(15) Uani 1 1 d . . . . .
H13 H 0.010899 0.723005 -0.147913 0.053 Uiso 1 1 calc R . . . .
C30 C -0.0288(5) 0.5248(4) 0.0975(3) 0.0475(16) Uani 1 1 d . . . . .
H30 H -0.062273 0.473656 0.092202 0.057 Uiso 1 1 calc R . . . .
C43 C 0.3983(4) 0.5962(4) 0.1421(3) 0.0400(14) Uani 1 1 d . . . . .
H43 H 0.450712 0.606554 0.111519 0.048 Uiso 1 1 calc R . . . .
C31 C -0.0611(5) 0.5704(4) 0.1432(3) 0.0479(16) Uani 1 1 d . . . . .
H31 H -0.116440 0.550186 0.169679 0.058 Uiso 1 1 calc R . . . .
C83 C 0.3017(4) 0.5684(4) 0.4331(2) 0.0346(13) Uani 1 1 d . . . . .
H83 H 0.369267 0.550258 0.429181 0.042 Uiso 1 1 calc R . . . .
C42 C 0.4013(5) 0.6024(4) 0.2033(3) 0.0467(16) Uani 1 1 d . . . . .
H42 H 0.455899 0.618219 0.221688 0.056 Uiso 1 1 calc R . . . .
C87 C 0.2948(5) 0.6350(5) 0.7418(3) 0.0564(18) Uani 1 1 d . . . . .
H87 H 0.276443 0.646096 0.697663 0.068 Uiso 1 1 calc R . . . .
C41 C 0.3089(5) 0.5812(4) 0.2338(3) 0.0487(16) Uani 1 1 d . . . . .
H41 H 0.290045 0.580491 0.275980 0.058 Uiso 1 1 calc R . . . .
C40 C 0.2513(5) 0.5618(3) 0.1902(3) 0.0435(15) Uani 1 1 d . . . . .
H40 H 0.185848 0.544187 0.197926 0.052 Uiso 1 1 calc R . . . .


_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
Ru2 Cl2 2.4472(12) . ?
Ru2 P4 2.2950(13) . ?
Ru2 P3 2.2804(13) . ?
Ru2 C84 2.189(5) . ?
Ru2 C86 2.220(5) . ?
Ru2 C85 2.195(5) . ?
Ru2 C82 2.234(5) . ?
Ru2 C83 2.235(5) . ?
Ru1 Cl1 2.4245(12) . ?
Ru1 P2 2.2902(13) . ?
Ru1 P1 2.2851(13) . ?
Ru1 C39 2.195(5) . ?
Ru1 C43 2.191(5) . ?
Ru1 C42 2.202(5) . ?
Ru1 C41 2.225(5) . ?
Ru1 C40 2.220(5) . ?
P4 C70 1.832(5) . ?
P4 C50 1.820(5) . ?
P4 C76 1.823(5) . ?
P2 C33 1.843(5) . ?
P2 C7 1.827(4) . ?
P2 C27 1.832(5) . ?
P3 C45 1.833(5) . ?
P3 C64 1.832(5) . ?
P3 C58 1.829(5) . ?
P1 C15 1.823(5) . ?
P1 C21 1.837(5) . ?
P1 C2 1.835(5) . ?
Cl5 C87 1.765(7) . ?
Cl4 C87 1.738(7) . ?
Cl3 C87 1.735(7) . ?
N1 N2 1.341(5) . ?
N1 C7 1.372(6) . ?
N1 C1 1.441(6) . ?
N6 N5 1.298(6) . ?
N6 C51 1.379(6) . ?
N2 N3 1.309(5) . ?
N3 C8 1.358(6) . ?
N5 N4 1.357(5) . ?
N4 C50 1.373(6) . ?
N4 C44 1.437(6) . ?
C15 C16 1.399(7) . ?
C15 C20 1.386(7) . ?
C6 H6 0.9500 . ?
C6 C5 1.380(7) . ?
C6 C1 1.380(7) . ?
C81 H81 0.9500 . ?
C81 C80 1.379(7) . ?
C81 C76 1.399(7) . ?
C33 C38 1.385(6) . ?
C33 C34 1.372(7) . ?
C70 C75 1.382(7) . ?
C70 C71 1.395(7) . ?
C38 H38 0.9500 . ?
C38 C37 1.381(7) . ?
C51 C50 1.398(6) . ?
C51 C52 1.467(7) . ?
C21 C22 1.392(7) . ?
C21 C26 1.378(7) . ?
C45 C44 1.404(7) . ?
C45 C46 1.393(7) . ?
C80 H80 0.9500 . ?
C80 C79 1.368(7) . ?
C75 H75 0.9500 . ?
C75 C74 1.385(7) . ?
C44 C49 1.370(7) . ?
C46 H46 0.9500 . ?
C46 C47 1.376(7) . ?
C5 H5 0.9500 . ?
C5 C4 1.379(8) . ?
C16 H16 0.9500 . ?
C16 C17 1.383(7) . ?
C8 C9 1.474(6) . ?
C8 C7 1.395(6) . ?
C2 C3 1.386(7) . ?
C2 C1 1.391(7) . ?
C64 C69 1.400(7) . ?
C64 C65 1.403(7) . ?
C9 C10 1.399(7) . ?
C9 C14 1.390(7) . ?
C69 H69 0.9500 . ?
C69 C68 1.385(7) . ?
C49 H49 0.9500 . ?
C49 C48 1.395(7) . ?
C74 H74 0.9500 . ?
C74 C73 1.387(7) . ?
C65 H65 0.9500 . ?
C65 C66 1.385(8) . ?
C34 H34 0.9500 . ?
C34 C35 1.388(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.365(7) . ?
C72 H72 0.9500 . ?
C72 C73 1.371(7) . ?
C72 C71 1.389(7) . ?
C36 H36 0.9500 . ?
C36 C37 1.390(8) . ?
C36 C35 1.389(7) . ?
C73 H73 0.9500 . ?
C79 H79 0.9500 . ?
C79 C78 1.373(8) . ?
C60 H60 0.9500 . ?
C60 C59 1.382(7) . ?
C60 C61 1.390(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.394(7) . ?
C14 H14 0.9500 . ?
C14 C13 1.390(7) . ?
C52 C53 1.389(7) . ?
C52 C57 1.397(7) . ?
C53 H53 0.9500 . ?
C53 C54 1.393(8) . ?
C58 C59 1.380(7) . ?
C58 C63 1.399(7) . ?
C37 H37 0.9500 . ?
C56 H56 0.9500 . ?
C56 C57 1.376(7) . ?
C56 C55 1.375(7) . ?
C59 H59 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.376(7) . ?
C47 H47 0.9500 . ?
C47 C48 1.368(8) . ?
C28 H28 0.9500 . ?
C28 C27 1.394(7) . ?
C28 C29 1.386(7) . ?
C27 C32 1.380(7) . ?
C54 H54 0.9500 . ?
C54 C55 1.374(8) . ?
C76 C77 1.384(6) . ?
C20 H20 0.9500 . ?
C20 C19 1.387(7) . ?
C24 H24 0.9500 . ?
C24 C23 1.383(8) . ?
C24 C25 1.361(8) . ?
C26 H26 0.9500 . ?
C26 C25 1.392(8) . ?
C63 H63 0.9500 . ?
C63 C62 1.382(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.385(8) . ?
C35 H35 0.9500 . ?
C23 H23 0.9500 . ?
C71 H71 0.9500 . ?
C77 H77 0.9500 . ?
C77 C78 1.376(7) . ?
C57 H57 0.9500 . ?
C61 H61 0.9500 . ?
C61 C62 1.371(7) . ?
C19 H19 0.9500 . ?
C19 C18 1.385(7) . ?
C48 H48 0.9500 . ?
C55 H55 0.9500 . ?
C67 H67 0.9500 . ?
C67 C68 1.381(9) . ?
C67 C66 1.375(9) . ?
C62 H62 0.9500 . ?
C84 H84 0.9500 . ?
C84 C85 1.419(8) . ?
C84 C83 1.417(7) . ?
C25 H25 0.9500 . ?
C39 H39 0.9500 . ?
C39 C43 1.407(8) . ?
C39 C40 1.401(8) . ?
C4 H4 0.9500 . ?
C78 H78 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.372(8) . ?
C86 H86 0.9500 . ?
C86 C85 1.403(7) . ?
C86 C82 1.421(8) . ?
C29 H29 0.9500 . ?
C29 C30 1.386(8) . ?
C32 H32 0.9500 . ?
C32 C31 1.382(7) . ?
C68 H68 0.9500 . ?
C85 H85 0.9500 . ?
C66 H66 0.9500 . ?
C18 H18 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.375(8) . ?
C82 H82 0.9500 . ?
C82 C83 1.390(8) . ?
C13 H13 0.9500 . ?
C30 H30 0.9500 . ?
C30 C31 1.375(9) . ?
C43 H43 0.9500 . ?
C43 C42 1.386(8) . ?
C31 H31 0.9500 . ?
C83 H83 0.9500 . ?
C42 H42 0.9500 . ?
C42 C41 1.419(9) . ?
C87 H87 1.0000 . ?
C41 H41 0.9500 . ?
C41 C40 1.388(8) . ?
C40 H40 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
P4 Ru2 Cl2 93.75(4) . . ?
P3 Ru2 Cl2 89.45(4) . . ?
P3 Ru2 P4 91.73(5) . . ?
C84 Ru2 Cl2 153.21(14) . . ?
C84 Ru2 P4 102.00(15) . . ?
C84 Ru2 P3 111.32(14) . . ?
C84 Ru2 C86 63.0(2) . . ?
C84 Ru2 C85 37.8(2) . . ?
C84 Ru2 C82 61.92(19) . . ?
C84 Ru2 C83 37.36(19) . . ?
C86 Ru2 Cl2 94.80(14) . . ?
C86 Ru2 P4 156.94(15) . . ?
C86 Ru2 P3 109.71(15) . . ?
C86 Ru2 C82 37.2(2) . . ?
C86 Ru2 C83 61.9(2) . . ?
C85 Ru2 Cl2 128.71(15) . . ?
C85 Ru2 P4 137.29(15) . . ?
C85 Ru2 P3 92.90(14) . . ?
C85 Ru2 C86 37.05(19) . . ?
C85 Ru2 C82 61.43(19) . . ?
C85 Ru2 C83 61.8(2) . . ?
C82 Ru2 Cl2 91.39(14) . . ?
C82 Ru2 P4 121.24(15) . . ?
C82 Ru2 P3 146.85(15) . . ?
C82 Ru2 C83 36.25(19) . . ?
C83 Ru2 Cl2 120.35(14) . . ?
C83 Ru2 P4 95.35(15) . . ?
C83 Ru2 P3 148.68(14) . . ?
P2 Ru1 Cl1 93.59(4) . . ?
P1 Ru1 Cl1 88.72(4) . . ?
P1 Ru1 P2 91.86(5) . . ?
C39 Ru1 Cl1 151.81(14) . . ?
C39 Ru1 P2 102.81(15) . . ?
C39 Ru1 P1 113.15(15) . . ?
C39 Ru1 C42 62.0(2) . . ?
C39 Ru1 C41 62.0(2) . . ?
C39 Ru1 C40 37.0(2) . . ?
C43 Ru1 Cl1 127.82(16) . . ?
C43 Ru1 P2 138.10(16) . . ?
C43 Ru1 P1 94.79(16) . . ?
C43 Ru1 C39 37.4(2) . . ?
C43 Ru1 C42 36.8(2) . . ?
C43 Ru1 C41 62.0(2) . . ?
C43 Ru1 C40 61.5(2) . . ?
C42 Ru1 Cl1 94.19(16) . . ?
C42 Ru1 P2 155.59(18) . . ?
C42 Ru1 P1 111.41(19) . . ?
C42 Ru1 C41 37.4(2) . . ?
C42 Ru1 C40 61.3(2) . . ?
C41 Ru1 Cl1 89.96(16) . . ?
C41 Ru1 P2 119.61(19) . . ?
C41 Ru1 P1 148.53(19) . . ?
C40 Ru1 Cl1 119.75(16) . . ?
C40 Ru1 P2 94.91(16) . . ?
C40 Ru1 P1 150.12(17) . . ?
C40 Ru1 C41 36.4(2) . . ?
C70 P4 Ru2 120.96(16) . . ?
C50 P4 Ru2 119.90(15) . . ?
C50 P4 C70 99.9(2) . . ?
C50 P4 C76 101.9(2) . . ?
C76 P4 Ru2 109.42(15) . . ?
C76 P4 C70 101.9(2) . . ?
C33 P2 Ru1 119.80(16) . . ?
C7 P2 Ru1 119.37(16) . . ?
C7 P2 C33 99.4(2) . . ?
C7 P2 C27 101.8(2) . . ?
C27 P2 Ru1 110.88(16) . . ?
C27 P2 C33 103.0(2) . . ?
C45 P3 Ru2 112.27(16) . . ?
C64 P3 Ru2 112.62(17) . . ?
C64 P3 C45 103.5(2) . . ?
C58 P3 Ru2 120.15(16) . . ?
C58 P3 C45 104.2(2) . . ?
C58 P3 C64 102.3(2) . . ?
C15 P1 Ru1 120.49(16) . . ?
C15 P1 C21 102.5(2) . . ?
C15 P1 C2 104.2(2) . . ?
C21 P1 Ru1 113.87(16) . . ?
C2 P1 Ru1 110.63(15) . . ?
C2 P1 C21 103.4(2) . . ?
N2 N1 C7 111.6(4) . . ?
N2 N1 C1 116.2(4) . . ?
C7 N1 C1 132.2(4) . . ?
N5 N6 C51 109.7(4) . . ?
N3 N2 N1 107.4(4) . . ?
N2 N3 C8 109.5(4) . . ?
N6 N5 N4 107.2(4) . . ?
N5 N4 C50 111.9(4) . . ?
N5 N4 C44 115.0(4) . . ?
C50 N4 C44 133.1(4) . . ?
C16 C15 P1 121.3(4) . . ?
C20 C15 P1 120.3(4) . . ?
C20 C15 C16 118.3(4) . . ?
C5 C6 H6 120.0 . . ?
C1 C6 H6 120.0 . . ?
C1 C6 C5 120.0(5) . . ?
C80 C81 H81 120.0 . . ?
C80 C81 C76 120.1(4) . . ?
C76 C81 H81 120.0 . . ?
C38 C33 P2 118.8(4) . . ?
C34 C33 P2 121.6(4) . . ?
C34 C33 C38 119.6(5) . . ?
C75 C70 P4 118.6(4) . . ?
C75 C70 C71 118.9(4) . . ?
C71 C70 P4 122.1(4) . . ?
C33 C38 H38 119.9 . . ?
C37 C38 C33 120.3(5) . . ?
C37 C38 H38 119.9 . . ?
N6 C51 C50 108.5(4) . . ?
N6 C51 C52 118.1(4) . . ?
C50 C51 C52 133.5(4) . . ?
C22 C21 P1 123.9(4) . . ?
C26 C21 P1 117.0(4) . . ?
C26 C21 C22 119.1(5) . . ?
C44 C45 P3 121.3(4) . . ?
C46 C45 P3 121.3(4) . . ?
C46 C45 C44 116.9(4) . . ?
C81 C80 H80 119.7 . . ?
C79 C80 C81 120.6(5) . . ?
C79 C80 H80 119.7 . . ?
C70 C75 H75 119.6 . . ?
C70 C75 C74 120.8(5) . . ?
C74 C75 H75 119.6 . . ?
N4 C50 P4 121.4(3) . . ?
N4 C50 C51 102.7(4) . . ?
C51 C50 P4 135.9(4) . . ?
C45 C44 N4 120.9(4) . . ?
C49 C44 N4 116.5(4) . . ?
C49 C44 C45 122.1(5) . . ?
C45 C46 H46 119.4 . . ?
C47 C46 C45 121.2(5) . . ?
C47 C46 H46 119.4 . . ?
C6 C5 H5 120.8 . . ?
C4 C5 C6 118.4(5) . . ?
C4 C5 H5 120.8 . . ?
C15 C16 H16 119.6 . . ?
C17 C16 C15 120.9(5) . . ?
C17 C16 H16 119.6 . . ?
N3 C8 C9 117.6(4) . . ?
N3 C8 C7 108.7(4) . . ?
C7 C8 C9 133.6(4) . . ?
C3 C2 P1 121.1(4) . . ?
C3 C2 C1 116.9(5) . . ?
C1 C2 P1 120.8(4) . . ?
C69 C64 P3 122.9(4) . . ?
C69 C64 C65 118.6(5) . . ?
C65 C64 P3 118.5(4) . . ?
C10 C9 C8 121.3(4) . . ?
C14 C9 C8 119.0(4) . . ?
C14 C9 C10 119.5(5) . . ?
C64 C69 H69 119.6 . . ?
C68 C69 C64 120.8(5) . . ?
C68 C69 H69 119.6 . . ?
C44 C49 H49 120.4 . . ?
C44 C49 C48 119.1(5) . . ?
C48 C49 H49 120.4 . . ?
C75 C74 H74 120.0 . . ?
C75 C74 C73 120.1(5) . . ?
C73 C74 H74 120.0 . . ?
C64 C65 H65 120.0 . . ?
C66 C65 C64 120.0(5) . . ?
C66 C65 H65 120.0 . . ?
C33 C34 H34 119.9 . . ?
C33 C34 C35 120.3(5) . . ?
C35 C34 H34 119.9 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.0(5) . . ?
C11 C10 H10 120.0 . . ?
C73 C72 H72 119.6 . . ?
C73 C72 C71 120.8(5) . . ?
C71 C72 H72 119.6 . . ?
C37 C36 H36 120.8 . . ?
C35 C36 H36 120.8 . . ?
C35 C36 C37 118.3(5) . . ?
N1 C7 P2 120.0(3) . . ?
N1 C7 C8 102.8(4) . . ?
C8 C7 P2 137.1(4) . . ?
C74 C73 H73 120.3 . . ?
C72 C73 C74 119.5(5) . . ?
C72 C73 H73 120.3 . . ?
C80 C79 H79 120.1 . . ?
C80 C79 C78 119.8(5) . . ?
C78 C79 H79 120.1 . . ?
C59 C60 H60 120.2 . . ?
C59 C60 C61 119.5(5) . . ?
C61 C60 H60 120.2 . . ?
C2 C3 H3 119.7 . . ?
C2 C3 C4 120.7(5) . . ?
C4 C3 H3 119.7 . . ?
C9 C14 H14 120.1 . . ?
C9 C14 C13 119.9(5) . . ?
C13 C14 H14 120.1 . . ?
C53 C52 C51 118.6(5) . . ?
C53 C52 C57 118.9(5) . . ?
C57 C52 C51 122.4(4) . . ?
C52 C53 H53 120.0 . . ?
C52 C53 C54 120.1(5) . . ?
C54 C53 H53 120.0 . . ?
C6 C1 N1 116.7(4) . . ?
C6 C1 C2 122.6(4) . . ?
C2 C1 N1 120.3(4) . . ?
C59 C58 P3 119.9(4) . . ?
C59 C58 C63 119.0(4) . . ?
C63 C58 P3 121.0(4) . . ?
C38 C37 C36 120.8(5) . . ?
C38 C37 H37 119.6 . . ?
C36 C37 H37 119.6 . . ?
C57 C56 H56 120.0 . . ?
C55 C56 H56 120.0 . . ?
C55 C56 C57 119.9(5) . . ?
C60 C59 H59 119.7 . . ?
C58 C59 C60 120.6(5) . . ?
C58 C59 H59 119.7 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.0(5) . . ?
C23 C22 H22 120.0 . . ?
C46 C47 H47 119.7 . . ?
C48 C47 C46 120.7(5) . . ?
C48 C47 H47 119.7 . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C29 C28 C27 120.4(5) . . ?
C28 C27 P2 119.6(4) . . ?
C32 C27 P2 121.2(4) . . ?
C32 C27 C28 119.1(5) . . ?
C53 C54 H54 120.1 . . ?
C55 C54 C53 119.8(5) . . ?
C55 C54 H54 120.1 . . ?
C81 C76 P4 122.7(3) . . ?
C77 C76 P4 118.7(4) . . ?
C77 C76 C81 118.4(4) . . ?
C15 C20 H20 119.5 . . ?
C15 C20 C19 120.9(5) . . ?
C19 C20 H20 119.5 . . ?
C23 C24 H24 120.4 . . ?
C25 C24 H24 120.4 . . ?
C25 C24 C23 119.2(5) . . ?
C21 C26 H26 120.0 . . ?
C21 C26 C25 120.0(5) . . ?
C25 C26 H26 120.0 . . ?
C58 C63 H63 119.7 . . ?
C62 C63 C58 120.5(5) . . ?
C62 C63 H63 119.7 . . ?
C10 C11 H11 119.8 . . ?
C10 C11 C12 120.4(5) . . ?
C12 C11 H11 119.8 . . ?
C34 C35 C36 120.8(5) . . ?
C34 C35 H35 119.6 . . ?
C36 C35 H35 119.6 . . ?
C22 C23 C24 120.8(5) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C70 C71 H71 120.0 . . ?
C72 C71 C70 120.0(5) . . ?
C72 C71 H71 120.0 . . ?
C76 C77 H77 119.6 . . ?
C78 C77 C76 120.7(5) . . ?
C78 C77 H77 119.6 . . ?
C52 C57 H57 119.8 . . ?
C56 C57 C52 120.5(5) . . ?
C56 C57 H57 119.8 . . ?
C60 C61 H61 119.7 . . ?
C62 C61 C60 120.7(5) . . ?
C62 C61 H61 119.7 . . ?
C20 C19 H19 120.2 . . ?
C18 C19 C20 119.6(5) . . ?
C18 C19 H19 120.2 . . ?
C49 C48 H48 120.1 . . ?
C47 C48 C49 119.8(5) . . ?
C47 C48 H48 120.1 . . ?
C56 C55 H55 119.6 . . ?
C54 C55 C56 120.7(5) . . ?
C54 C55 H55 119.6 . . ?
C68 C67 H67 119.7 . . ?
C66 C67 H67 119.7 . . ?
C66 C67 C68 120.5(6) . . ?
C63 C62 H62 120.2 . . ?
C61 C62 C63 119.6(5) . . ?
C61 C62 H62 120.2 . . ?
Ru2 C84 H84 120.8 . . ?
C85 C84 Ru2 71.3(3) . . ?
C85 C84 H84 126.6 . . ?
C83 C84 Ru2 73.1(3) . . ?
C83 C84 H84 126.6 . . ?
C83 C84 C85 106.7(5) . . ?
C24 C25 C26 120.9(5) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
Ru1 C39 H39 121.6 . . ?
C43 C39 Ru1 71.1(3) . . ?
C43 C39 H39 126.6 . . ?
C40 C39 Ru1 72.5(3) . . ?
C40 C39 H39 126.6 . . ?
C40 C39 C43 106.9(5) . . ?
C5 C4 C3 121.4(5) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C79 C78 C77 120.4(5) . . ?
C79 C78 H78 119.8 . . ?
C77 C78 H78 119.8 . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.8(5) . . ?
C18 C17 H17 120.1 . . ?
Ru2 C86 H86 122.5 . . ?
C85 C86 Ru2 70.5(3) . . ?
C85 C86 H86 126.8 . . ?
C85 C86 C82 106.4(5) . . ?
C82 C86 Ru2 71.9(3) . . ?
C82 C86 H86 126.8 . . ?
C28 C29 H29 120.2 . . ?
C28 C29 C30 119.6(5) . . ?
C30 C29 H29 120.2 . . ?
C27 C32 H32 119.7 . . ?
C27 C32 C31 120.7(5) . . ?
C31 C32 H32 119.7 . . ?
C69 C68 H68 120.2 . . ?
C67 C68 C69 119.6(6) . . ?
C67 C68 H68 120.2 . . ?
Ru2 C85 H85 123.0 . . ?
C84 C85 Ru2 70.9(3) . . ?
C84 C85 H85 125.3 . . ?
C86 C85 Ru2 72.4(3) . . ?
C86 C85 C84 109.3(5) . . ?
C86 C85 H85 125.3 . . ?
C65 C66 H66 119.8 . . ?
C67 C66 C65 120.5(6) . . ?
C67 C66 H66 119.8 . . ?
C19 C18 H18 119.8 . . ?
C17 C18 C19 120.5(5) . . ?
C17 C18 H18 119.8 . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.4(5) . . ?
C13 C12 H12 119.8 . . ?
Ru2 C82 H82 123.4 . . ?
C86 C82 Ru2 70.9(3) . . ?
C86 C82 H82 125.4 . . ?
C83 C82 Ru2 71.9(3) . . ?
C83 C82 C86 109.2(5) . . ?
C83 C82 H82 125.4 . . ?
C14 C13 H13 120.1 . . ?
C12 C13 C14 119.8(5) . . ?
C12 C13 H13 120.1 . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.2(5) . . ?
C31 C30 H30 119.9 . . ?
Ru1 C43 H43 122.4 . . ?
C39 C43 Ru1 71.4(3) . . ?
C39 C43 H43 125.8 . . ?
C42 C43 Ru1 72.0(3) . . ?
C42 C43 C39 108.4(5) . . ?
C42 C43 H43 125.8 . . ?
C32 C31 H31 119.9 . . ?
C30 C31 C32 120.1(6) . . ?
C30 C31 H31 119.9 . . ?
Ru2 C83 H83 124.4 . . ?
C84 C83 Ru2 69.6(3) . . ?
C84 C83 H83 125.9 . . ?
C82 C83 Ru2 71.8(3) . . ?
C82 C83 C84 108.3(5) . . ?
C82 C83 H83 125.9 . . ?
Ru1 C42 H42 122.4 . . ?
C43 C42 Ru1 71.2(3) . . ?
C43 C42 H42 125.8 . . ?
C43 C42 C41 108.4(5) . . ?
C41 C42 Ru1 72.2(3) . . ?
C41 C42 H42 125.8 . . ?
Cl5 C87 H87 109.5 . . ?
Cl4 C87 Cl5 107.2(4) . . ?
Cl4 C87 H87 109.5 . . ?
Cl3 C87 Cl5 109.3(4) . . ?
Cl3 C87 Cl4 111.8(4) . . ?
Cl3 C87 H87 109.5 . . ?
Ru1 C41 H41 123.1 . . ?
C42 C41 Ru1 70.4(3) . . ?
C42 C41 H41 126.6 . . ?
C40 C41 Ru1 71.6(3) . . ?
C40 C41 C42 106.7(5) . . ?
C40 C41 H41 126.6 . . ?
Ru1 C40 H40 123.8 . . ?
C39 C40 Ru1 70.5(3) . . ?
C39 C40 H40 125.2 . . ?
C41 C40 Ru1 72.0(3) . . ?
C41 C40 C39 109.5(6) . . ?
C41 C40 H40 125.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru2 P4 C70 C75 33.1(5) . . . . ?
Ru2 P4 C70 C71 -154.2(4) . . . . ?
Ru2 P4 C50 N4 57.7(4) . . . . ?
Ru2 P4 C50 C51 -123.3(4) . . . . ?
Ru2 P4 C76 C81 -110.0(4) . . . . ?
Ru2 P4 C76 C77 65.2(4) . . . . ?
Ru2 P3 C45 C44 69.2(4) . . . . ?
Ru2 P3 C45 C46 -102.4(4) . . . . ?
Ru2 P3 C64 C69 -138.5(4) . . . . ?
Ru2 P3 C64 C65 41.5(4) . . . . ?
Ru2 P3 C58 C59 30.6(5) . . . . ?
Ru2 P3 C58 C63 -152.8(3) . . . . ?
Ru2 C84 C85 C86 -62.6(3) . . . . ?
Ru2 C84 C83 C82 61.7(4) . . . . ?
Ru2 C86 C85 C84 61.6(3) . . . . ?
Ru2 C86 C82 C83 -62.0(4) . . . . ?
Ru2 C82 C83 C84 -60.3(3) . . . . ?
Ru1 P2 C33 C38 -31.0(4) . . . . ?
Ru1 P2 C33 C34 148.9(4) . . . . ?
Ru1 P2 C7 N1 -58.5(4) . . . . ?
Ru1 P2 C7 C8 121.5(5) . . . . ?
Ru1 P2 C27 C28 -61.2(4) . . . . ?
Ru1 P2 C27 C32 113.8(4) . . . . ?
Ru1 P1 C15 C16 155.3(3) . . . . ?
Ru1 P1 C15 C20 -28.6(5) . . . . ?
Ru1 P1 C21 C22 141.6(4) . . . . ?
Ru1 P1 C21 C26 -39.7(5) . . . . ?
Ru1 P1 C2 C3 98.3(4) . . . . ?
Ru1 P1 C2 C1 -68.2(4) . . . . ?
Ru1 C39 C43 C42 62.9(4) . . . . ?
Ru1 C39 C40 C41 -61.8(4) . . . . ?
Ru1 C43 C42 C41 63.1(4) . . . . ?
Ru1 C42 C41 C40 62.8(4) . . . . ?
Ru1 C41 C40 C39 60.9(4) . . . . ?
P4 C70 C75 C74 172.1(4) . . . . ?
P4 C70 C71 C72 -171.6(4) . . . . ?
P4 C76 C77 C78 -174.6(4) . . . . ?
P2 C33 C38 C37 -180.0(4) . . . . ?
P2 C33 C34 C35 179.7(4) . . . . ?
P2 C27 C32 C31 -174.2(4) . . . . ?
P3 C45 C44 N4 18.8(6) . . . . ?
P3 C45 C44 C49 -168.9(4) . . . . ?
P3 C45 C46 C47 170.9(4) . . . . ?
P3 C64 C69 C68 179.8(4) . . . . ?
P3 C64 C65 C66 -179.7(4) . . . . ?
P3 C58 C59 C60 175.2(4) . . . . ?
P3 C58 C63 C62 -177.4(4) . . . . ?
P1 C15 C16 C17 177.8(4) . . . . ?
P1 C15 C20 C19 -177.8(4) . . . . ?
P1 C21 C22 C23 177.7(4) . . . . ?
P1 C21 C26 C25 -177.5(5) . . . . ?
P1 C2 C3 C4 -166.5(4) . . . . ?
P1 C2 C1 N1 -22.4(6) . . . . ?
P1 C2 C1 C6 164.9(3) . . . . ?
N1 N2 N3 C8 1.5(5) . . . . ?
N6 N5 N4 C50 0.9(5) . . . . ?
N6 N5 N4 C44 -178.9(4) . . . . ?
N6 C51 C50 P4 -179.3(4) . . . . ?
N6 C51 C50 N4 -0.2(5) . . . . ?
N6 C51 C52 C53 -56.9(6) . . . . ?
N6 C51 C52 C57 120.2(5) . . . . ?
N2 N1 C7 P2 -179.9(3) . . . . ?
N2 N1 C7 C8 0.1(5) . . . . ?
N2 N1 C1 C6 66.4(5) . . . . ?
N2 N1 C1 C2 -106.7(5) . . . . ?
N2 N3 C8 C9 179.3(4) . . . . ?
N2 N3 C8 C7 -1.4(5) . . . . ?
N3 C8 C9 C10 -122.5(5) . . . . ?
N3 C8 C9 C14 52.3(6) . . . . ?
N3 C8 C7 P2 -179.2(4) . . . . ?
N3 C8 C7 N1 0.8(5) . . . . ?
N5 N6 C51 C50 0.8(5) . . . . ?
N5 N6 C51 C52 -179.2(4) . . . . ?
N5 N4 C50 P4 178.9(3) . . . . ?
N5 N4 C50 C51 -0.4(5) . . . . ?
N5 N4 C44 C45 111.8(5) . . . . ?
N5 N4 C44 C49 -60.9(6) . . . . ?
N4 C44 C49 C48 171.0(4) . . . . ?
C15 P1 C21 C22 9.8(5) . . . . ?
C15 P1 C21 C26 -171.5(4) . . . . ?
C15 P1 C2 C3 -130.8(4) . . . . ?
C15 P1 C2 C1 62.6(4) . . . . ?
C15 C16 C17 C18 -1.0(8) . . . . ?
C15 C20 C19 C18 0.9(8) . . . . ?
C6 C5 C4 C3 -3.5(8) . . . . ?
C81 C80 C79 C78 -0.5(8) . . . . ?
C81 C76 C77 C78 0.8(7) . . . . ?
C33 P2 C7 N1 73.6(4) . . . . ?
C33 P2 C7 C8 -106.4(6) . . . . ?
C33 P2 C27 C28 169.4(4) . . . . ?
C33 P2 C27 C32 -15.5(5) . . . . ?
C33 C38 C37 C36 -0.3(8) . . . . ?
C33 C34 C35 C36 0.8(8) . . . . ?
C70 P4 C50 N4 -76.9(4) . . . . ?
C70 P4 C50 C51 102.1(5) . . . . ?
C70 P4 C76 C81 19.1(4) . . . . ?
C70 P4 C76 C77 -165.6(4) . . . . ?
C70 C75 C74 C73 0.0(8) . . . . ?
C38 C33 C34 C35 -0.4(7) . . . . ?
C51 N6 N5 N4 -1.0(5) . . . . ?
C51 C52 C53 C54 179.6(5) . . . . ?
C51 C52 C57 C56 179.6(4) . . . . ?
C21 P1 C15 C16 -77.0(4) . . . . ?
C21 P1 C15 C20 99.1(4) . . . . ?
C21 P1 C2 C3 -24.0(4) . . . . ?
C21 P1 C2 C1 169.5(4) . . . . ?
C21 C22 C23 C24 -0.2(8) . . . . ?
C21 C26 C25 C24 -0.3(9) . . . . ?
C45 P3 C64 C69 100.0(4) . . . . ?
C45 P3 C64 C65 -80.0(4) . . . . ?
C45 P3 C58 C59 157.5(4) . . . . ?
C45 P3 C58 C63 -25.9(5) . . . . ?
C45 C44 C49 C48 -1.6(7) . . . . ?
C45 C46 C47 C48 -2.4(8) . . . . ?
C80 C81 C76 P4 173.8(4) . . . . ?
C80 C81 C76 C77 -1.4(7) . . . . ?
C80 C79 C78 C77 -0.1(8) . . . . ?
C75 C70 C71 C72 1.2(8) . . . . ?
C75 C74 C73 C72 0.5(8) . . . . ?
C50 P4 C70 C75 167.0(4) . . . . ?
C50 P4 C70 C71 -20.2(5) . . . . ?
C50 P4 C76 C81 122.1(4) . . . . ?
C50 P4 C76 C77 -62.7(4) . . . . ?
C50 N4 C44 C45 -67.9(7) . . . . ?
C50 N4 C44 C49 119.4(5) . . . . ?
C50 C51 C52 C53 123.2(6) . . . . ?
C50 C51 C52 C57 -59.8(7) . . . . ?
C44 N4 C50 P4 -1.4(7) . . . . ?
C44 N4 C50 C51 179.3(5) . . . . ?
C44 C45 C46 C47 -1.1(7) . . . . ?
C44 C49 C48 C47 -1.9(8) . . . . ?
C46 C45 C44 N4 -169.2(4) . . . . ?
C46 C45 C44 C49 3.1(7) . . . . ?
C46 C47 C48 C49 3.9(8) . . . . ?
C5 C6 C1 N1 -172.0(4) . . . . ?
C5 C6 C1 C2 1.0(7) . . . . ?
C16 C15 C20 C19 -1.6(8) . . . . ?
C16 C17 C18 C19 0.3(9) . . . . ?
C8 C9 C10 C11 178.4(5) . . . . ?
C8 C9 C14 C13 -177.9(5) . . . . ?
C2 P1 C15 C16 30.5(5) . . . . ?
C2 P1 C15 C20 -153.4(4) . . . . ?
C2 P1 C21 C22 -98.3(4) . . . . ?
C2 P1 C21 C26 80.4(4) . . . . ?
C2 C3 C4 C5 2.3(8) . . . . ?
C64 P3 C45 C44 -169.0(4) . . . . ?
C64 P3 C45 C46 19.3(5) . . . . ?
C64 P3 C58 C59 -95.0(4) . . . . ?
C64 P3 C58 C63 81.6(4) . . . . ?
C64 C69 C68 C67 0.6(8) . . . . ?
C64 C65 C66 C67 -0.8(8) . . . . ?
C9 C8 C7 P2 -0.2(9) . . . . ?
C9 C8 C7 N1 179.8(5) . . . . ?
C9 C10 C11 C12 -2.1(8) . . . . ?
C9 C14 C13 C12 0.8(8) . . . . ?
C69 C64 C65 C66 0.2(7) . . . . ?
C65 C64 C69 C68 -0.1(7) . . . . ?
C34 C33 C38 C37 0.1(7) . . . . ?
C10 C9 C14 C13 -2.9(8) . . . . ?
C10 C11 C12 C13 0.0(8) . . . . ?
C7 P2 C33 C38 -162.9(4) . . . . ?
C7 P2 C33 C34 17.0(4) . . . . ?
C7 P2 C27 C28 66.8(4) . . . . ?
C7 P2 C27 C32 -118.2(4) . . . . ?
C7 N1 N2 N3 -1.0(5) . . . . ?
C7 N1 C1 C6 -115.0(5) . . . . ?
C7 N1 C1 C2 71.9(6) . . . . ?
C7 C8 C9 C10 58.5(8) . . . . ?
C7 C8 C9 C14 -126.7(6) . . . . ?
C73 C72 C71 C70 -0.6(8) . . . . ?
C60 C61 C62 C63 -1.2(9) . . . . ?
C3 C2 C1 N1 170.5(4) . . . . ?
C3 C2 C1 C6 -2.2(6) . . . . ?
C14 C9 C10 C11 3.6(7) . . . . ?
C52 C51 C50 P4 0.6(9) . . . . ?
C52 C51 C50 N4 179.7(5) . . . . ?
C52 C53 C54 C55 0.4(9) . . . . ?
C53 C52 C57 C56 -3.4(7) . . . . ?
C53 C54 C55 C56 -2.4(9) . . . . ?
C1 N1 N2 N3 177.9(4) . . . . ?
C1 N1 C7 P2 1.4(7) . . . . ?
C1 N1 C7 C8 -178.6(5) . . . . ?
C1 C6 C5 C4 1.9(7) . . . . ?
C1 C2 C3 C4 0.6(7) . . . . ?
C58 P3 C45 C44 -62.4(4) . . . . ?
C58 P3 C45 C46 126.0(4) . . . . ?
C58 P3 C64 C69 -8.1(5) . . . . ?
C58 P3 C64 C65 171.9(4) . . . . ?
C58 C63 C62 C61 2.1(8) . . . . ?
C37 C36 C35 C34 -1.0(8) . . . . ?
C59 C60 C61 C62 -1.0(9) . . . . ?
C59 C58 C63 C62 -0.8(8) . . . . ?
C22 C21 C26 C25 1.2(8) . . . . ?
C28 C27 C32 C31 0.9(8) . . . . ?
C28 C29 C30 C31 -0.1(9) . . . . ?
C27 P2 C33 C38 92.6(4) . . . . ?
C27 P2 C33 C34 -87.5(4) . . . . ?
C27 P2 C7 N1 179.1(4) . . . . ?
C27 P2 C7 C8 -0.9(6) . . . . ?
C27 C28 C29 C30 -0.1(8) . . . . ?
C27 C32 C31 C30 -1.1(9) . . . . ?
C76 P4 C70 C75 -88.4(4) . . . . ?
C76 P4 C70 C71 84.3(4) . . . . ?
C76 P4 C50 N4 178.6(4) . . . . ?
C76 P4 C50 C51 -2.4(5) . . . . ?
C76 C81 C80 C79 1.3(8) . . . . ?
C76 C77 C78 C79 -0.1(8) . . . . ?
C20 C15 C16 C17 1.6(7) . . . . ?
C20 C19 C18 C17 -0.2(9) . . . . ?
C26 C21 C22 C23 -0.9(8) . . . . ?
C63 C58 C59 C60 -1.5(8) . . . . ?
C11 C12 C13 C14 0.6(9) . . . . ?
C35 C36 C37 C38 0.7(8) . . . . ?
C23 C24 C25 C26 -0.9(9) . . . . ?
C71 C70 C75 C74 -0.9(7) . . . . ?
C71 C72 C73 C74 -0.2(9) . . . . ?
C57 C52 C53 C54 2.4(8) . . . . ?
C57 C56 C55 C54 1.4(8) . . . . ?
C61 C60 C59 C58 2.4(8) . . . . ?
C55 C56 C57 C52 1.5(7) . . . . ?
C25 C24 C23 C22 1.1(9) . . . . ?
C39 C43 C42 Ru1 -62.5(4) . . . . ?
C39 C43 C42 C41 0.5(6) . . . . ?
C86 C82 C83 Ru2 61.4(4) . . . . ?
C86 C82 C83 C84 1.1(6) . . . . ?
C29 C28 C27 P2 174.9(4) . . . . ?
C29 C28 C27 C32 -0.3(7) . . . . ?
C29 C30 C31 C32 0.7(9) . . . . ?
C68 C67 C66 C65 1.3(9) . . . . ?
C85 C84 C83 Ru2 -63.9(3) . . . . ?
C85 C84 C83 C82 -2.2(5) . . . . ?
C85 C86 C82 Ru2 62.5(3) . . . . ?
C85 C86 C82 C83 0.4(6) . . . . ?
C66 C67 C68 C69 -1.2(8) . . . . ?
C82 C86 C85 Ru2 -63.4(3) . . . . ?
C82 C86 C85 C84 -1.8(5) . . . . ?
C43 C39 C40 Ru1 63.3(4) . . . . ?
C43 C39 C40 C41 1.5(6) . . . . ?
C43 C42 C41 Ru1 -62.4(4) . . . . ?
C43 C42 C41 C40 0.4(6) . . . . ?
C83 C84 C85 Ru2 65.0(3) . . . . ?
C83 C84 C85 C86 2.4(5) . . . . ?
C42 C41 C40 Ru1 -62.0(4) . . . . ?
C42 C41 C40 C39 -1.2(6) . . . . ?
C40 C39 C43 Ru1 -64.1(4) . . . . ?
C40 C39 C43 C42 -1.2(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_msb-rk-205-Ru-Cym
_database_code_depnum_ccdc_archive 'CCDC 1832221'
_audit_update_record             
;
2018-03-24 deposited with the CCDC.
2018-07-06 downloaded from the CCDC.
;
_audit_creation_date             2017-03-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H43 Cl N3 P2 Ru, Cl'
_chemical_formula_sum            'C48 H43 Cl2 N3 P2 Ru'
_chemical_formula_weight         895.76
_chemical_melting_point          ?
_chemical_oxdiff_formula         C48H33N3P2RuCl2
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'
Cl Cl 0.1484 0.1585 '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'
P P 0.1023 0.0942 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_symmetry_space_group_name_H-M_alt 'P -1'
_cell_length_a                   12.7908(7)
_cell_length_b                   15.2107(10)
_cell_length_c                   15.2959(10)
_cell_angle_alpha                114.525(6)
_cell_angle_beta                 103.851(5)
_cell_angle_gamma                102.567(5)
_cell_volume                     2453.6(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10686
_cell_measurement_temperature    150
_cell_measurement_theta_max      31.0430
_cell_measurement_theta_min      2.3240
_cell_oxdiff_angle_alpha         114.525(6)
_cell_oxdiff_angle_beta          103.851(5)
_cell_oxdiff_angle_gamma         102.567(5)
_cell_oxdiff_length_a            12.7908(7)
_cell_oxdiff_length_b            15.2107(10)
_cell_oxdiff_length_c            15.2959(10)
_cell_oxdiff_measurement_reflns_used 10720
_cell_oxdiff_volume              2453.6(2)
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.526
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66130
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
'CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.176
_exptl_crystal_size_mid          0.153
_exptl_crystal_size_min          0.098
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1737
_diffrn_reflns_av_unetI/netI     0.1217
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            47691
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         1.587
_diffrn_ambient_temperature      150
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00  19.00   0.50   16.00    --  -20.00 -72.00 -36.00  258
  2  ω    -98.00  19.00   0.50   16.00    --  -20.00 -72.00-180.00  234
  3  ω   -105.50   1.00   0.50   16.00    --  -20.00   0.00-180.00  213
  4  ω    -35.00   3.00   0.50   16.00    --  -20.00 -72.00  36.00   76
  5  ω    -59.00 -28.50   0.50   16.00    --  -20.00  72.00-180.00   61
  6  ω    -39.00  -9.00   0.50   16.00    --  -20.00 -72.00-108.00   60
  7  ω   -110.00  25.00   0.50   16.00    --  -20.00   0.00 -36.00  270
  8  ω    -87.00  19.00   0.50   16.00    --  -20.00 -72.00 108.00  212
  9  ω    -59.00  35.50   0.50   16.00    --  -20.00  72.00 -36.00  189
 10  ω    -58.50  -3.00   0.50   16.00    --  -20.00  72.00  36.00  111
 11  ω    -44.00 -10.00   0.50   16.00    --  -20.00  72.00-108.00   68
 12  ω    -59.00 -28.50   0.50   16.00    --  -20.00  72.00 108.00   61
 13  ω    -94.00  30.50   0.50   16.00    --  -20.00   0.00  36.00  249
;
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0033733000
_diffrn_orient_matrix_UB_12      -0.0022783000
_diffrn_orient_matrix_UB_13      0.0446697000
_diffrn_orient_matrix_UB_21      -0.0219531000
_diffrn_orient_matrix_UB_22      -0.0548566000
_diffrn_orient_matrix_UB_23      -0.0289522000
_diffrn_orient_matrix_UB_31      0.0570210000
_diffrn_orient_matrix_UB_32      -0.0001024000
_diffrn_orient_matrix_UB_33      0.0133802000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5930
_reflns_number_total             8624
_reflns_odcompleteness_completeness 92.08
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     31.02
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_collection       'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         1.326
_refine_diff_density_min         -1.232
_refine_diff_density_rms         0.158
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     508
_refine_ls_number_reflns         8624
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1201
_refine_ls_R_factor_gt           0.0840
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1238P)²+3.2828P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2048
_refine_ls_wR_factor_ref         0.2392
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C45(H45)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C4(H4), C3(H3), C28(H28), C38(H38), C43(H43), C13(H13), C14(H14),
 C22(H22), C5(H5), C24(H24), C40(H40), C26(H26), C19(H19), C23(H23), C10(H10),
 C44(H44), C30(H30), C20(H20), C18(H18), C29(H29), C31(H31), C41(H41), C16(H16),
  C34(H34), C25(H25), C32(H32), C12(H12), C37(H37), C36(H36), C35(H35),
 C11(H11), C17(H17)
2.c Idealised Me refined as rotating group:
 C48(H48A,H48B,H48C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.47320(5) 0.58842(4) 0.30079(4) 0.0257(2) Uani 1 1 d . . . . .
Cl1 Cl 0.57858(14) 0.63502(13) 0.20599(14) 0.0289(4) Uani 1 1 d . . . . .
P03 P 0.20586(16) 0.83049(15) 0.20533(16) 0.0302(5) Uani 1 1 d . . . . .
P04 P 0.30691(15) 0.50257(14) 0.15465(15) 0.0268(4) Uani 1 1 d . . . . .
N1 N 0.3561(5) 0.7319(4) 0.2458(5) 0.0274(14) Uani 1 1 d . . . . .
N2 N 0.4133(5) 0.7133(4) 0.3197(4) 0.0281(14) Uani 1 1 d . . . . .
N3 N 0.4051(5) 0.7711(4) 0.4067(4) 0.0253(13) Uani 1 1 d . . . . .
C6 C 0.3686(6) 0.7425(5) 0.0950(6) 0.0277(16) Uani 1 1 d . . . . .
H6 H 0.390165 0.815397 0.134762 0.033 Uiso 1 1 calc R . . . .
C4 C 0.3304(6) 0.5917(6) -0.0640(6) 0.0324(18) Uani 1 1 d . . . . .
H4 H 0.324629 0.560031 -0.133963 0.039 Uiso 1 1 calc R . . . .
C1 C 0.3478(6) 0.6820(5) 0.1406(6) 0.0276(16) Uani 1 1 d . . . . .
C3 C 0.3103(6) 0.5300(6) -0.0176(6) 0.0304(17) Uani 1 1 d . . . . .
H3 H 0.291557 0.457396 -0.056637 0.036 Uiso 1 1 calc R . . . .
C8 C 0.3447(6) 0.8287(5) 0.3924(5) 0.0257(16) Uani 1 1 d . . . . .
C9 C 0.3231(6) 0.9010(6) 0.4815(6) 0.0311(17) Uani 1 1 d . . . . .
C7 C 0.3098(6) 0.8056(5) 0.2897(6) 0.0330(18) Uani 1 1 d . . . . .
C2 C 0.3176(5) 0.5741(5) 0.0845(5) 0.0238(15) Uani 1 1 d . . . . .
C28 C 0.0108(6) 0.7452(6) 0.2302(7) 0.042(2) Uani 1 1 d . . . . .
H28 H 0.016201 0.682238 0.184936 0.050 Uiso 1 1 calc R . . . .
C38 C 0.4002(7) 1.0180(6) 0.2914(6) 0.0359(18) Uani 1 1 d . . . . .
H38 H 0.446977 0.988522 0.319784 0.043 Uiso 1 1 calc R . . . .
C43 C 0.4603(6) 0.5901(6) 0.4419(6) 0.0321(17) Uani 1 1 d . . . . .
H43 H 0.412153 0.617695 0.475313 0.038 Uiso 1 1 calc R . . . .
C27 C 0.0969(6) 0.8392(6) 0.2631(6) 0.0304(17) Uani 1 1 d . . . . .
C45 C 0.7670(6) 0.6864(6) 0.4412(7) 0.0382(19) Uani 1 1 d . . . . .
H45 H 0.765579 0.689181 0.376716 0.046 Uiso 1 1 calc R . . . .
C13 C 0.3456(7) 1.0734(6) 0.6064(6) 0.040(2) Uani 1 1 d . . . . .
H13 H 0.369144 1.145782 0.631003 0.048 Uiso 1 1 calc R . . . .
C14 C 0.3571(6) 1.0073(6) 0.5163(6) 0.0340(18) Uani 1 1 d . . . . .
H14 H 0.388140 1.034529 0.478402 0.041 Uiso 1 1 calc R . . . .
C21 C 0.1715(6) 0.5053(6) 0.1769(6) 0.0316(17) Uani 1 1 d . . . . .
C22 C 0.0697(6) 0.4594(6) 0.0904(6) 0.0366(19) Uani 1 1 d . . . . .
H22 H 0.071678 0.431601 0.022803 0.044 Uiso 1 1 calc R . . . .
C5 C 0.3584(6) 0.6977(6) -0.0091(6) 0.0351(18) Uani 1 1 d . . . . .
H5 H 0.370379 0.739122 -0.040784 0.042 Uiso 1 1 calc R . . . .
C48 C 0.2986(7) 0.4111(6) 0.3405(7) 0.041(2) Uani 1 1 d . . . . .
H48A H 0.254759 0.450182 0.374095 0.062 Uiso 1 1 calc GR . . . .
H48B H 0.308589 0.362686 0.365706 0.062 Uiso 1 1 calc GR . . . .
H48C H 0.256587 0.372439 0.265415 0.062 Uiso 1 1 calc GR . . . .
C24 C -0.0350(7) 0.4991(6) 0.2042(7) 0.044(2) Uani 1 1 d . . . . .
H24 H -0.106222 0.494742 0.213751 0.053 Uiso 1 1 calc R . . . .
C40 C 0.5970(6) 0.5143(6) 0.3342(6) 0.0330(18) Uani 1 1 d . . . . .
H40 H 0.640989 0.488631 0.294450 0.040 Uiso 1 1 calc R . . . .
C33 C 0.2816(7) 0.9639(6) 0.2388(6) 0.0348(18) Uani 1 1 d . . . . .
C26 C 0.1691(6) 0.5510(6) 0.2738(6) 0.0346(18) Uani 1 1 d . . . . .
H26 H 0.239248 0.585037 0.332289 0.042 Uiso 1 1 calc R . . . .
C19 C 0.3459(7) 0.2455(6) -0.0443(7) 0.045(2) Uani 1 1 d . . . . .
H19 H 0.401592 0.231253 -0.074146 0.055 Uiso 1 1 calc R . . . .
C23 C -0.0341(7) 0.4546(6) 0.1037(7) 0.041(2) Uani 1 1 d . . . . .
H23 H -0.104271 0.421455 0.045282 0.049 Uiso 1 1 calc R . . . .
C10 C 0.2768(7) 0.8618(7) 0.5370(7) 0.044(2) Uani 1 1 d . . . . .
H10 H 0.252910 0.789609 0.513515 0.053 Uiso 1 1 calc R . . . .
C15 C 0.2795(6) 0.3694(5) 0.0646(6) 0.0317(17) Uani 1 1 d . . . . .
C44 C 0.5752(6) 0.6557(6) 0.4703(6) 0.0322(17) Uani 1 1 d . . . . .
H44 H 0.603404 0.725201 0.525079 0.039 Uiso 1 1 calc R . . . .
C30 C -0.0909(7) 0.8337(7) 0.3255(8) 0.050(2) Uani 1 1 d . . . . .
H30 H -0.155736 0.832525 0.345648 0.059 Uiso 1 1 calc R . . . .
C20 C 0.3604(6) 0.3468(6) 0.0221(6) 0.0373(19) Uani 1 1 d . . . . .
H20 H 0.427195 0.401622 0.038481 0.045 Uiso 1 1 calc R . . . .
C46 C 0.8537(7) 0.6363(8) 0.4633(9) 0.067(3) Uani 1 1 d . . . . .
H46A H 0.929970 0.677738 0.472639 0.100 Uiso 1 1 calc GR . . . .
H46B H 0.829252 0.566225 0.405114 0.100 Uiso 1 1 calc GR . . . .
H46C H 0.857640 0.632738 0.526509 0.100 Uiso 1 1 calc GR . . . .
C18 C 0.2504(8) 0.1660(7) -0.0665(8) 0.061(3) Uani 1 1 d . . . . .
H18 H 0.239332 0.096667 -0.112987 0.073 Uiso 1 1 calc R . . . .
C29 C -0.0829(8) 0.7415(7) 0.2623(8) 0.057(3) Uani 1 1 d . . . . .
H29 H -0.139428 0.677109 0.241006 0.068 Uiso 1 1 calc R . . . .
C31 C -0.0091(7) 0.9257(7) 0.3596(8) 0.052(2) Uani 1 1 d . . . . .
H31 H -0.015786 0.988018 0.404605 0.062 Uiso 1 1 calc R . . . .
C42 C 0.4180(7) 0.4868(6) 0.3663(6) 0.0353(18) Uani 1 1 d . . . . .
C41 C 0.4869(7) 0.4499(6) 0.3092(7) 0.039(2) Uani 1 1 d . . . . .
H41 H 0.457257 0.380676 0.253697 0.047 Uiso 1 1 calc R . . . .
C16 C 0.1859(7) 0.2878(6) 0.0427(7) 0.042(2) Uani 1 1 d . . . . .
H16 H 0.130196 0.301506 0.072714 0.050 Uiso 1 1 calc R . . . .
C34 C 0.2135(8) 1.0109(7) 0.1987(7) 0.046(2) Uani 1 1 d . . . . .
H34 H 0.132449 0.976078 0.163833 0.056 Uiso 1 1 calc R . . . .
C25 C 0.0657(6) 0.5484(6) 0.2882(6) 0.039(2) Uani 1 1 d . . . . .
H25 H 0.064979 0.580834 0.356092 0.047 Uiso 1 1 calc R . . . .
C47 C 0.8049(7) 0.7958(6) 0.5266(7) 0.053(2) Uani 1 1 d . . . . .
H47A H 0.823618 0.797490 0.593343 0.080 Uiso 1 1 calc GR . . . .
H47B H 0.742470 0.822612 0.516655 0.080 Uiso 1 1 calc GR . . . .
H47C H 0.873219 0.838839 0.525439 0.080 Uiso 1 1 calc GR . . . .
C32 C 0.0855(7) 0.9295(6) 0.3290(7) 0.045(2) Uani 1 1 d . . . . .
H32 H 0.142732 0.994607 0.353491 0.054 Uiso 1 1 calc R . . . .
C39 C 0.6471(6) 0.6202(6) 0.4196(6) 0.0325(18) Uani 1 1 d . . . . .
C12 C 0.2996(9) 1.0313(8) 0.6586(7) 0.059(3) Uani 1 1 d . . . . .
H12 H 0.290914 1.076013 0.719686 0.071 Uiso 1 1 calc R . . . .
C37 C 0.4498(8) 1.1138(6) 0.3025(7) 0.045(2) Uani 1 1 d . . . . .
H37 H 0.530672 1.149754 0.338369 0.053 Uiso 1 1 calc R . . . .
C36 C 0.3832(8) 1.1580(7) 0.2620(7) 0.051(2) Uani 1 1 d . . . . .
H36 H 0.418482 1.223907 0.269590 0.061 Uiso 1 1 calc R . . . .
C35 C 0.2644(9) 1.1064(7) 0.2101(8) 0.054(2) Uani 1 1 d . . . . .
H35 H 0.218678 1.137123 0.182548 0.065 Uiso 1 1 calc R . . . .
C11 C 0.2655(9) 0.9276(8) 0.6263(8) 0.061(3) Uani 1 1 d . . . . .
H11 H 0.234576 0.901176 0.664755 0.073 Uiso 1 1 calc R . . . .
C17 C 0.1713(7) 0.1859(6) -0.0222(7) 0.052(2) Uani 1 1 d . . . . .
H17 H 0.106800 0.130620 -0.035714 0.063 Uiso 1 1 calc R . . . .
Cl2 Cl 0.2492(3) 0.6259(3) 0.5538(4) 0.1211(14) 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 Cl1 2.4074(19) . ?
Ru1 P04 2.3060(19) . ?
Ru1 N2 2.136(6) . ?
Ru1 C43 2.194(7) . ?
Ru1 C40 2.215(7) . ?
Ru1 C44 2.252(8) . ?
Ru1 C42 2.245(8) . ?
Ru1 C41 2.205(7) . ?
Ru1 C39 2.313(7) . ?
P03 C7 1.838(8) . ?
P03 C27 1.820(7) . ?
P03 C33 1.834(8) . ?
P04 C2 1.825(8) . ?
P04 C21 1.849(7) . ?
P04 C15 1.807(7) . ?
N1 N2 1.362(8) . ?
N1 C1 1.430(9) . ?
N1 C7 1.384(8) . ?
N2 N3 1.300(7) . ?
N3 C8 1.336(9) . ?
C6 H6 0.9500 . ?
C6 C1 1.384(10) . ?
C6 C5 1.406(10) . ?
C4 H4 0.9500 . ?
C4 C3 1.408(11) . ?
C4 C5 1.384(10) . ?
C1 C2 1.406(9) . ?
C3 H3 0.9500 . ?
C3 C2 1.390(10) . ?
C8 C9 1.488(9) . ?
C8 C7 1.388(11) . ?
C9 C14 1.398(10) . ?
C9 C10 1.390(11) . ?
C28 H28 0.9500 . ?
C28 C27 1.402(10) . ?
C28 C29 1.397(11) . ?
C38 H38 0.9500 . ?
C38 C33 1.396(11) . ?
C38 C37 1.376(11) . ?
C43 H43 0.9500 . ?
C43 C44 1.429(10) . ?
C43 C42 1.386(10) . ?
C27 C32 1.390(10) . ?
C45 H45 1.0000 . ?
C45 C46 1.527(12) . ?
C45 C47 1.501(11) . ?
C45 C39 1.511(10) . ?
C13 H13 0.9500 . ?
C13 C14 1.394(10) . ?
C13 C12 1.371(13) . ?
C14 H14 0.9500 . ?
C21 C22 1.395(10) . ?
C21 C26 1.363(10) . ?
C22 H22 0.9500 . ?
C22 C23 1.381(10) . ?
C5 H5 0.9500 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C48 C42 1.544(10) . ?
C24 H24 0.9500 . ?
C24 C23 1.403(12) . ?
C24 C25 1.363(11) . ?
C40 H40 0.9500 . ?
C40 C41 1.385(10) . ?
C40 C39 1.454(10) . ?
C33 C34 1.423(11) . ?
C26 H26 0.9500 . ?
C26 C25 1.387(10) . ?
C19 H19 0.9500 . ?
C19 C20 1.388(10) . ?
C19 C18 1.374(12) . ?
C23 H23 0.9500 . ?
C10 H10 0.9500 . ?
C10 C11 1.382(11) . ?
C15 C20 1.379(10) . ?
C15 C16 1.380(10) . ?
C44 H44 0.9500 . ?
C44 C39 1.396(10) . ?
C30 H30 0.9500 . ?
C30 C29 1.378(12) . ?
C30 C31 1.349(11) . ?
C20 H20 0.9500 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C18 H18 0.9500 . ?
C18 C17 1.367(13) . ?
C29 H29 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.396(11) . ?
C42 C41 1.426(11) . ?
C41 H41 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.388(11) . ?
C34 H34 0.9500 . ?
C34 C35 1.374(12) . ?
C25 H25 0.9500 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C32 H32 0.9500 . ?
C12 H12 0.9500 . ?
C12 C11 1.369(13) . ?
C37 H37 0.9500 . ?
C37 C36 1.380(13) . ?
C36 H36 0.9500 . ?
C36 C35 1.394(13) . ?
C35 H35 0.9500 . ?
C11 H11 0.9500 . ?
C17 H17 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
P04 Ru1 Cl1 89.85(7) . . ?
P04 Ru1 C39 160.23(19) . . ?
N2 Ru1 Cl1 88.30(16) . . ?
N2 Ru1 P04 80.42(16) . . ?
N2 Ru1 C43 95.2(2) . . ?
N2 Ru1 C40 156.3(3) . . ?
N2 Ru1 C44 95.4(2) . . ?
N2 Ru1 C42 120.6(2) . . ?
N2 Ru1 C41 157.8(3) . . ?
N2 Ru1 C39 119.2(2) . . ?
C43 Ru1 Cl1 152.6(2) . . ?
C43 Ru1 P04 117.5(2) . . ?
C43 Ru1 C40 78.5(3) . . ?
C43 Ru1 C44 37.5(3) . . ?
C43 Ru1 C42 36.4(3) . . ?
C43 Ru1 C41 66.6(3) . . ?
C43 Ru1 C39 66.3(3) . . ?
C40 Ru1 Cl1 87.5(2) . . ?
C40 Ru1 P04 122.9(2) . . ?
C40 Ru1 C44 65.6(3) . . ?
C40 Ru1 C42 66.3(3) . . ?
C40 Ru1 C39 37.4(3) . . ?
C44 Ru1 Cl1 115.2(2) . . ?
C44 Ru1 P04 154.6(2) . . ?
C44 Ru1 C39 35.6(3) . . ?
C42 Ru1 Cl1 151.09(19) . . ?
C42 Ru1 P04 94.4(2) . . ?
C42 Ru1 C44 66.0(3) . . ?
C42 Ru1 C39 78.2(3) . . ?
C41 Ru1 Cl1 113.8(2) . . ?
C41 Ru1 P04 96.3(2) . . ?
C41 Ru1 C40 36.5(3) . . ?
C41 Ru1 C44 78.0(3) . . ?
C41 Ru1 C42 37.4(3) . . ?
C41 Ru1 C39 66.6(3) . . ?
C39 Ru1 Cl1 88.3(2) . . ?
C27 P03 C7 102.0(3) . . ?
C27 P03 C33 104.7(3) . . ?
C33 P03 C7 103.7(3) . . ?
C2 P04 Ru1 106.4(2) . . ?
C2 P04 C21 102.6(3) . . ?
C21 P04 Ru1 116.0(3) . . ?
C15 P04 Ru1 117.4(2) . . ?
C15 P04 C2 106.8(3) . . ?
C15 P04 C21 106.3(3) . . ?
N2 N1 C1 124.1(5) . . ?
N2 N1 C7 108.9(6) . . ?
C7 N1 C1 127.0(6) . . ?
N1 N2 Ru1 128.8(4) . . ?
N3 N2 Ru1 120.9(5) . . ?
N3 N2 N1 108.8(5) . . ?
N2 N3 C8 109.0(6) . . ?
C1 C6 H6 119.5 . . ?
C1 C6 C5 121.1(7) . . ?
C5 C6 H6 119.5 . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
C5 C4 C3 121.0(7) . . ?
C6 C1 N1 118.3(6) . . ?
C6 C1 C2 120.9(7) . . ?
C2 C1 N1 120.8(7) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 C4 120.8(7) . . ?
C2 C3 H3 119.6 . . ?
N3 C8 C9 118.8(6) . . ?
N3 C8 C7 109.9(6) . . ?
C7 C8 C9 131.2(6) . . ?
C14 C9 C8 122.3(7) . . ?
C10 C9 C8 118.0(7) . . ?
C10 C9 C14 119.5(7) . . ?
N1 C7 P03 119.3(6) . . ?
N1 C7 C8 103.3(6) . . ?
C8 C7 P03 136.3(5) . . ?
C1 C2 P04 117.7(5) . . ?
C3 C2 P04 123.8(5) . . ?
C3 C2 C1 118.1(7) . . ?
C27 C28 H28 119.1 . . ?
C29 C28 H28 119.1 . . ?
C29 C28 C27 121.8(7) . . ?
C33 C38 H38 119.7 . . ?
C37 C38 H38 119.7 . . ?
C37 C38 C33 120.5(8) . . ?
Ru1 C43 H43 124.9 . . ?
C44 C43 Ru1 73.5(4) . . ?
C44 C43 H43 119.5 . . ?
C42 C43 Ru1 73.8(5) . . ?
C42 C43 H43 119.5 . . ?
C42 C43 C44 121.1(7) . . ?
C28 C27 P03 115.9(6) . . ?
C32 C27 P03 126.5(6) . . ?
C32 C27 C28 117.3(7) . . ?
C46 C45 H45 107.3 . . ?
C47 C45 H45 107.3 . . ?
C47 C45 C46 110.9(7) . . ?
C47 C45 C39 113.3(7) . . ?
C39 C45 H45 107.3 . . ?
C39 C45 C46 110.5(7) . . ?
C14 C13 H13 120.8 . . ?
C12 C13 H13 120.8 . . ?
C12 C13 C14 118.4(8) . . ?
C9 C14 H14 119.9 . . ?
C13 C14 C9 120.1(8) . . ?
C13 C14 H14 119.9 . . ?
C22 C21 P04 117.8(6) . . ?
C26 C21 P04 122.1(6) . . ?
C26 C21 C22 120.0(7) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 C21 119.6(7) . . ?
C23 C22 H22 120.2 . . ?
C6 C5 H5 120.9 . . ?
C4 C5 C6 118.1(7) . . ?
C4 C5 H5 120.9 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C42 C48 H48A 109.5 . . ?
C42 C48 H48B 109.5 . . ?
C42 C48 H48C 109.5 . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C25 C24 C23 120.5(7) . . ?
Ru1 C40 H40 126.6 . . ?
C41 C40 Ru1 71.4(4) . . ?
C41 C40 H40 119.0 . . ?
C41 C40 C39 121.9(7) . . ?
C39 C40 Ru1 75.0(4) . . ?
C39 C40 H40 119.0 . . ?
C38 C33 P03 125.4(6) . . ?
C38 C33 C34 118.4(7) . . ?
C34 C33 P03 115.9(6) . . ?
C21 C26 H26 119.5 . . ?
C21 C26 C25 120.9(7) . . ?
C25 C26 H26 119.5 . . ?
C20 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
C18 C19 C20 119.4(8) . . ?
C22 C23 C24 119.4(8) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 H23 120.3 . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.2(8) . . ?
C11 C10 H10 119.9 . . ?
C20 C15 P04 118.9(5) . . ?
C20 C15 C16 117.9(7) . . ?
C16 C15 P04 123.0(6) . . ?
Ru1 C44 H44 129.6 . . ?
C43 C44 Ru1 69.1(4) . . ?
C43 C44 H44 119.2 . . ?
C39 C44 Ru1 74.6(4) . . ?
C39 C44 C43 121.5(7) . . ?
C39 C44 H44 119.2 . . ?
C29 C30 H30 119.2 . . ?
C31 C30 H30 119.2 . . ?
C31 C30 C29 121.6(7) . . ?
C19 C20 H20 119.4 . . ?
C15 C20 C19 121.3(7) . . ?
C15 C20 H20 119.4 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C19 C18 H18 119.7 . . ?
C17 C18 C19 120.5(8) . . ?
C17 C18 H18 119.7 . . ?
C28 C29 H29 120.9 . . ?
C30 C29 C28 118.2(8) . . ?
C30 C29 H29 120.9 . . ?
C30 C31 H31 119.9 . . ?
C30 C31 C32 120.2(7) . . ?
C32 C31 H31 119.9 . . ?
C43 C42 Ru1 69.8(4) . . ?
C43 C42 C48 122.5(7) . . ?
C43 C42 C41 118.5(7) . . ?
C48 C42 Ru1 131.5(5) . . ?
C41 C42 Ru1 69.8(4) . . ?
C41 C42 C48 119.0(7) . . ?
Ru1 C41 H41 127.3 . . ?
C40 C41 Ru1 72.1(4) . . ?
C40 C41 C42 120.3(7) . . ?
C40 C41 H41 119.8 . . ?
C42 C41 Ru1 72.8(4) . . ?
C42 C41 H41 119.8 . . ?
C15 C16 H16 119.3 . . ?
C15 C16 C17 121.4(8) . . ?
C17 C16 H16 119.3 . . ?
C33 C34 H34 119.8 . . ?
C35 C34 C33 120.4(8) . . ?
C35 C34 H34 119.8 . . ?
C24 C25 C26 119.5(8) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 H25 120.3 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C27 C32 C31 120.8(7) . . ?
C27 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C45 C39 Ru1 128.6(5) . . ?
C40 C39 Ru1 67.6(4) . . ?
C40 C39 C45 118.9(6) . . ?
C44 C39 Ru1 69.8(4) . . ?
C44 C39 C45 124.6(7) . . ?
C44 C39 C40 116.3(6) . . ?
C13 C12 H12 118.7 . . ?
C11 C12 C13 122.7(8) . . ?
C11 C12 H12 118.7 . . ?
C38 C37 H37 119.7 . . ?
C38 C37 C36 120.6(8) . . ?
C36 C37 H37 119.7 . . ?
C37 C36 H36 119.9 . . ?
C37 C36 C35 120.2(8) . . ?
C35 C36 H36 119.9 . . ?
C34 C35 C36 119.9(8) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 H35 120.1 . . ?
C10 C11 H11 120.4 . . ?
C12 C11 C10 119.1(9) . . ?
C12 C11 H11 120.4 . . ?
C18 C17 C16 119.4(8) . . ?
C18 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 P04 C2 C1 -49.0(5) . . . . ?
Ru1 P04 C2 C3 123.5(5) . . . . ?
Ru1 P04 C21 C22 176.5(5) . . . . ?
Ru1 P04 C21 C26 -3.0(7) . . . . ?
Ru1 P04 C15 C20 -57.9(7) . . . . ?
Ru1 P04 C15 C16 116.6(6) . . . . ?
Ru1 N2 N3 C8 -167.6(4) . . . . ?
Ru1 C43 C44 C39 -55.3(7) . . . . ?
Ru1 C43 C42 C48 -127.1(7) . . . . ?
Ru1 C43 C42 C41 51.8(6) . . . . ?
Ru1 C40 C41 C42 -56.7(7) . . . . ?
Ru1 C40 C39 C45 -122.9(7) . . . . ?
Ru1 C40 C39 C44 51.8(6) . . . . ?
Ru1 C44 C39 C45 123.6(8) . . . . ?
Ru1 C44 C39 C40 -50.7(6) . . . . ?
Ru1 C42 C41 C40 56.4(7) . . . . ?
P03 C27 C32 C31 173.3(7) . . . . ?
P03 C33 C34 C35 -173.1(7) . . . . ?
P04 C21 C22 C23 176.3(6) . . . . ?
P04 C21 C26 C25 -177.5(6) . . . . ?
P04 C15 C20 C19 177.4(7) . . . . ?
P04 C15 C16 C17 -176.1(7) . . . . ?
N1 N2 N3 C8 -0.7(7) . . . . ?
N1 C1 C2 P04 -7.3(8) . . . . ?
N1 C1 C2 C3 179.7(6) . . . . ?
N2 N1 C1 C6 -133.5(7) . . . . ?
N2 N1 C1 C2 47.4(9) . . . . ?
N2 N1 C7 P03 -169.1(5) . . . . ?
N2 N1 C7 C8 0.7(7) . . . . ?
N2 N3 C8 C9 179.5(6) . . . . ?
N2 N3 C8 C7 1.2(8) . . . . ?
N3 C8 C9 C14 122.7(7) . . . . ?
N3 C8 C9 C10 -51.4(9) . . . . ?
N3 C8 C7 P03 165.9(6) . . . . ?
N3 C8 C7 N1 -1.2(8) . . . . ?
C6 C1 C2 P04 173.6(5) . . . . ?
C6 C1 C2 C3 0.6(9) . . . . ?
C4 C3 C2 P04 -173.8(5) . . . . ?
C4 C3 C2 C1 -1.3(9) . . . . ?
C1 N1 N2 Ru1 -14.7(9) . . . . ?
C1 N1 N2 N3 179.7(6) . . . . ?
C1 N1 C7 P03 11.2(9) . . . . ?
C1 N1 C7 C8 -179.0(6) . . . . ?
C1 C6 C5 C4 -2.0(10) . . . . ?
C3 C4 C5 C6 1.3(10) . . . . ?
C8 C9 C14 C13 -173.4(7) . . . . ?
C8 C9 C10 C11 173.7(8) . . . . ?
C9 C8 C7 P03 -12.1(13) . . . . ?
C9 C8 C7 N1 -179.2(7) . . . . ?
C9 C10 C11 C12 0.5(14) . . . . ?
C7 P03 C27 C28 -85.6(6) . . . . ?
C7 P03 C27 C32 100.2(8) . . . . ?
C7 P03 C33 C38 17.1(7) . . . . ?
C7 P03 C33 C34 -168.9(6) . . . . ?
C7 N1 N2 Ru1 165.5(5) . . . . ?
C7 N1 N2 N3 0.0(7) . . . . ?
C7 N1 C1 C6 46.2(9) . . . . ?
C7 N1 C1 C2 -132.9(7) . . . . ?
C7 C8 C9 C14 -59.4(11) . . . . ?
C7 C8 C9 C10 126.5(9) . . . . ?
C2 P04 C21 C22 61.0(6) . . . . ?
C2 P04 C21 C26 -118.5(7) . . . . ?
C2 P04 C15 C20 61.4(7) . . . . ?
C2 P04 C15 C16 -124.2(7) . . . . ?
C28 C27 C32 C31 -0.8(13) . . . . ?
C38 C33 C34 C35 1.3(12) . . . . ?
C38 C37 C36 C35 0.6(14) . . . . ?
C43 C44 C39 Ru1 52.8(6) . . . . ?
C43 C44 C39 C45 176.5(7) . . . . ?
C43 C44 C39 C40 2.1(11) . . . . ?
C43 C42 C41 Ru1 -51.8(6) . . . . ?
C43 C42 C41 C40 4.6(11) . . . . ?
C27 P03 C7 N1 137.0(6) . . . . ?
C27 P03 C7 C8 -28.6(9) . . . . ?
C27 P03 C33 C38 123.7(7) . . . . ?
C27 P03 C33 C34 -62.3(7) . . . . ?
C27 C28 C29 C30 1.9(15) . . . . ?
C13 C12 C11 C10 -0.6(16) . . . . ?
C14 C9 C10 C11 -0.5(12) . . . . ?
C14 C13 C12 C11 0.6(14) . . . . ?
C21 P04 C2 C1 73.2(6) . . . . ?
C21 P04 C2 C3 -114.2(6) . . . . ?
C21 P04 C15 C20 170.4(6) . . . . ?
C21 P04 C15 C16 -15.1(8) . . . . ?
C21 C22 C23 C24 2.1(12) . . . . ?
C21 C26 C25 C24 0.3(12) . . . . ?
C22 C21 C26 C25 3.0(12) . . . . ?
C5 C6 C1 N1 -178.1(6) . . . . ?
C5 C6 C1 C2 1.1(10) . . . . ?
C5 C4 C3 C2 0.3(10) . . . . ?
C48 C42 C41 Ru1 127.1(7) . . . . ?
C48 C42 C41 C40 -176.5(7) . . . . ?
C33 P03 C7 N1 -114.4(6) . . . . ?
C33 P03 C7 C8 80.0(8) . . . . ?
C33 P03 C27 C28 166.6(6) . . . . ?
C33 P03 C27 C32 -7.5(8) . . . . ?
C33 C38 C37 C36 0.1(13) . . . . ?
C33 C34 C35 C36 -0.6(14) . . . . ?
C26 C21 C22 C23 -4.2(12) . . . . ?
C19 C18 C17 C16 2.3(15) . . . . ?
C23 C24 C25 C26 -2.5(13) . . . . ?
C10 C9 C14 C13 0.6(11) . . . . ?
C15 P04 C2 C1 -175.1(5) . . . . ?
C15 P04 C2 C3 -2.6(6) . . . . ?
C15 P04 C21 C22 -51.1(7) . . . . ?
C15 P04 C21 C26 129.5(7) . . . . ?
C15 C16 C17 C18 -0.8(14) . . . . ?
C44 C43 C42 Ru1 -58.7(6) . . . . ?
C44 C43 C42 C48 174.2(7) . . . . ?
C44 C43 C42 C41 -6.8(11) . . . . ?
C30 C31 C32 C27 0.1(15) . . . . ?
C20 C19 C18 C17 -1.3(15) . . . . ?
C20 C15 C16 C17 -1.6(13) . . . . ?
C46 C45 C39 Ru1 -142.1(7) . . . . ?
C46 C45 C39 C40 -58.8(10) . . . . ?
C46 C45 C39 C44 127.0(9) . . . . ?
C18 C19 C20 C15 -1.3(14) . . . . ?
C29 C28 C27 P03 -175.0(7) . . . . ?
C29 C28 C27 C32 -0.2(13) . . . . ?
C29 C30 C31 C32 1.6(16) . . . . ?
C31 C30 C29 C28 -2.6(16) . . . . ?
C42 C43 C44 Ru1 58.8(7) . . . . ?
C42 C43 C44 C39 3.5(11) . . . . ?
C41 C40 C39 Ru1 -56.2(7) . . . . ?
C41 C40 C39 C45 -179.1(7) . . . . ?
C41 C40 C39 C44 -4.4(11) . . . . ?
C16 C15 C20 C19 2.7(12) . . . . ?
C25 C24 C23 C22 1.3(12) . . . . ?
C47 C45 C39 Ru1 92.8(9) . . . . ?
C47 C45 C39 C40 176.1(7) . . . . ?
C47 C45 C39 C44 1.9(11) . . . . ?
C39 C40 C41 Ru1 57.8(7) . . . . ?
C39 C40 C41 C42 1.1(12) . . . . ?
C12 C13 C14 C9 -0.6(11) . . . . ?
C37 C38 C33 P03 172.8(6) . . . . ?
C37 C38 C33 C34 -1.1(11) . . . . ?
C37 C36 C35 C34 -0.3(14) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.909
_oxdiff_exptl_absorpt_empirical_full_min 0.512
####################################################################### 
# 
# 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_msb-rk-157-au_mo
_database_code_depnum_ccdc_archive 'CCDC 1832224'
_audit_update_record             
;
2018-03-24 deposited with the CCDC.
2018-07-06 downloaded from the CCDC.
;
_audit_creation_date             2017-03-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H29 Au2 Cl2 N3 P2, C H Cl3'
_chemical_formula_sum            'C39 H30 Au2 Cl5 N3 P2'
_chemical_formula_weight         1173.78
_chemical_melting_point          ?
_chemical_oxdiff_formula         C38H29N3P2Au1Cl2
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'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   12.7791(5)
_cell_length_b                   14.3916(6)
_cell_length_c                   20.6657(8)
_cell_angle_alpha                90
_cell_angle_beta                 95.247(4)
_cell_angle_gamma                90
_cell_volume                     3784.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    20217
_cell_measurement_temperature    150
_cell_measurement_theta_max      31.3790
_cell_measurement_theta_min      2.1050
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.216
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44046
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            white
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    2.060
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2232
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            30848
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.136
_diffrn_ambient_temperature      150
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -92.00  15.00   0.50   16.00    --  -20.00   0.00 -36.00  214
  2  ω    -74.50  19.00   0.50   16.00    --  -20.00 -72.00-108.00  187
  3  ω    -59.00 -28.50   0.50   16.00    --  -20.00  72.00-108.00   61
  4  ω    -44.00 -14.00   0.50   16.00    --  -20.00 -72.00 -36.00   60
  5  ω   -110.00  19.00   0.50   16.00    --  -20.00 -72.00  36.00  258
  6  ω    -67.50 -11.00   0.50   16.00    --  -20.00 -72.00-180.00  113
;
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0485258000
_diffrn_orient_matrix_UB_12      0.0015701000
_diffrn_orient_matrix_UB_13      0.0195539000
_diffrn_orient_matrix_UB_21      0.0046872000
_diffrn_orient_matrix_UB_22      0.0480325000
_diffrn_orient_matrix_UB_23      -0.0069183000
_diffrn_orient_matrix_UB_31      -0.0270024000
_diffrn_orient_matrix_UB_32      0.0110448000
_diffrn_orient_matrix_UB_33      0.0275077000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5828
_reflns_number_total             6649
_reflns_odcompleteness_completeness 92.66
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     31.25
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.692
_refine_diff_density_min         -0.808
_refine_diff_density_rms         0.179
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         6649
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0269
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0310P)²+6.1680P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0610
_refine_ls_wR_factor_ref         0.0650
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Ternary CH refined with riding coordinates:
 C39(H39)
2.b Aromatic/amide H refined with riding coordinates:
 C30(H30), C32(H32), C31(H31), C28(H28), C10(H10), C6(H6), C3(H3), C29(H29),
 C11(H11), C14(H14), C18(H18), C24(H24), C4(H4), C12(H12), C25(H25), C5(H5),
 C22(H22), C34(H34), C13(H13), C38(H38), C26(H26), C19(H19), C23(H23), C37(H37),
  C35(H35), C20(H20), C17(H17), C16(H16), C36(H36)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Au2 Au 0.15371(2) 0.39739(2) 0.33778(2) 0.02072(6) Uani 1 1 d . . . . .
Au1 Au 0.23945(2) 0.60522(2) 0.29369(2) 0.02243(6) Uani 1 1 d . . . . .
P2 P 0.30706(9) 0.35188(8) 0.38538(5) 0.0186(2) Uani 1 1 d . . . . .
Cl1 Cl 0.27795(9) 0.53893(9) 0.19832(5) 0.0303(3) Uani 1 1 d . . . . .
P1 P 0.19053(9) 0.67862(8) 0.38061(5) 0.0206(3) Uani 1 1 d . . . . .
Cl2 Cl -0.00530(9) 0.43143(9) 0.28497(6) 0.0307(3) Uani 1 1 d . . . . .
Cl3 Cl -0.02421(11) 0.20572(10) 0.33685(7) 0.0468(4) Uani 1 1 d . . . . .
Cl4 Cl 0.11217(12) 0.04877(11) 0.36055(8) 0.0552(4) Uani 1 1 d . . . . .
Cl5 Cl -0.06073(14) 0.07681(13) 0.43772(8) 0.0620(4) Uani 1 1 d . . . . .
C30 C 0.4934(4) 0.2049(4) 0.2383(3) 0.0384(13) Uani 1 1 d . . . . .
H30 H 0.533484 0.175694 0.207587 0.046 Uiso 1 1 calc R . . . .
N1 N 0.3467(3) 0.5255(2) 0.43903(16) 0.0169(8) Uani 1 1 d . . . . .
C32 C 0.4019(3) 0.3380(4) 0.2723(2) 0.0255(10) Uani 1 1 d . . . . .
H32 H 0.377894 0.399864 0.264756 0.031 Uiso 1 1 calc R . . . .
N3 N 0.5001(3) 0.5683(3) 0.41838(18) 0.0224(8) Uani 1 1 d . . . . .
N2 N 0.4157(3) 0.5962(3) 0.44352(18) 0.0223(8) Uani 1 1 d . . . . .
C31 C 0.4594(4) 0.2940(4) 0.2282(2) 0.0325(12) Uani 1 1 d . . . . .
H31 H 0.475556 0.326092 0.190153 0.039 Uiso 1 1 calc R . . . .
C8 C 0.4881(3) 0.4787(3) 0.3982(2) 0.0182(9) Uani 1 1 d . . . . .
C28 C 0.4126(4) 0.2000(3) 0.3375(2) 0.0282(11) Uani 1 1 d . . . . .
H28 H 0.395834 0.166939 0.374966 0.034 Uiso 1 1 calc R . . . .
C10 C 0.6291(3) 0.4826(3) 0.3248(2) 0.0239(10) Uani 1 1 d . . . . .
H10 H 0.608809 0.544487 0.313646 0.029 Uiso 1 1 calc R . . . .
C6 C 0.2393(3) 0.4802(3) 0.5227(2) 0.0225(10) Uani 1 1 d . . . . .
H6 H 0.288294 0.431999 0.534132 0.027 Uiso 1 1 calc R . . . .
C3 C 0.0971(3) 0.6190(3) 0.4891(2) 0.0236(10) Uani 1 1 d . . . . .
H3 H 0.047602 0.666905 0.477847 0.028 Uiso 1 1 calc R . . . .
C29 C 0.4701(4) 0.1573(4) 0.2926(3) 0.0368(13) Uani 1 1 d . . . . .
H29 H 0.493509 0.095058 0.299355 0.044 Uiso 1 1 calc R . . . .
C21 C 0.0585(3) 0.7223(3) 0.3608(2) 0.0235(10) Uani 1 1 d . . . . .
C11 C 0.7112(3) 0.4430(4) 0.2973(2) 0.0273(11) Uani 1 1 d . . . . .
H11 H 0.747561 0.477548 0.267195 0.033 Uiso 1 1 calc R . . . .
C27 C 0.3792(3) 0.2911(3) 0.3281(2) 0.0205(10) Uani 1 1 d . . . . .
C2 C 0.1809(3) 0.6058(3) 0.4515(2) 0.0179(9) Uani 1 1 d . . . . .
C14 C 0.6077(3) 0.3439(3) 0.3855(2) 0.0213(10) Uani 1 1 d . . . . .
H14 H 0.573141 0.309822 0.416660 0.026 Uiso 1 1 calc R . . . .
C18 C 0.3629(4) 0.9452(4) 0.4457(3) 0.0357(12) Uani 1 1 d . . . . .
H18 H 0.395462 1.002507 0.458458 0.043 Uiso 1 1 calc R . . . .
C24 C -0.1449(4) 0.7805(4) 0.3254(3) 0.0403(14) Uani 1 1 d . . . . .
H24 H -0.214538 0.801047 0.313178 0.048 Uiso 1 1 calc R . . . .
C4 C 0.0846(4) 0.5640(4) 0.5422(2) 0.0272(11) Uani 1 1 d . . . . .
H4 H 0.027304 0.574346 0.567528 0.033 Uiso 1 1 calc R . . . .
C12 C 0.7417(3) 0.3539(4) 0.3126(2) 0.0301(12) Uani 1 1 d . . . . .
H12 H 0.798320 0.326534 0.292722 0.036 Uiso 1 1 calc R . . . .
C25 C -0.1144(4) 0.6939(4) 0.3089(3) 0.0403(13) Uani 1 1 d . . . . .
H25 H -0.162838 0.653328 0.285553 0.048 Uiso 1 1 calc R . . . .
C33 C 0.3050(3) 0.2760(3) 0.4540(2) 0.0223(10) Uani 1 1 d . . . . .
C9 C 0.5747(3) 0.4332(3) 0.3690(2) 0.0192(9) Uani 1 1 d . . . . .
C5 C 0.1548(3) 0.4943(3) 0.5586(2) 0.0256(11) Uani 1 1 d . . . . .
H5 H 0.145372 0.455532 0.594752 0.031 Uiso 1 1 calc R . . . .
C7 C 0.3889(3) 0.4498(3) 0.41118(19) 0.0166(9) Uani 1 1 d . . . . .
C22 C 0.0268(4) 0.8097(4) 0.3778(2) 0.0337(12) Uani 1 1 d . . . . .
H22 H 0.074540 0.850195 0.401792 0.040 Uiso 1 1 calc R . . . .
C34 C 0.3942(4) 0.2625(3) 0.4965(2) 0.0258(10) Uani 1 1 d . . . . .
H34 H 0.455666 0.297821 0.491405 0.031 Uiso 1 1 calc R . . . .
C13 C 0.6901(3) 0.3040(3) 0.3571(2) 0.0246(10) Uani 1 1 d . . . . .
H13 H 0.711402 0.242323 0.368014 0.030 Uiso 1 1 calc R . . . .
C39 C -0.0164(4) 0.0897(4) 0.3606(3) 0.0383(13) Uani 1 1 d . . . . .
H39 H -0.062657 0.052220 0.328874 0.046 Uiso 1 1 calc R . . . .
C1 C 0.2520(3) 0.5366(3) 0.4701(2) 0.0186(9) Uani 1 1 d . . . . .
C38 C 0.2162(4) 0.2241(4) 0.4620(2) 0.0354(12) Uani 1 1 d . . . . .
H38 H 0.154033 0.233255 0.433777 0.042 Uiso 1 1 calc R . . . .
C26 C -0.0123(4) 0.6650(4) 0.3263(2) 0.0349(12) Uani 1 1 d . . . . .
H26 H 0.009152 0.604718 0.314174 0.042 Uiso 1 1 calc R . . . .
C15 C 0.2660(3) 0.7801(3) 0.4085(2) 0.0228(10) Uani 1 1 d . . . . .
C19 C 0.3539(4) 0.9191(4) 0.3818(3) 0.0341(12) Uani 1 1 d . . . . .
H19 H 0.380651 0.958186 0.350121 0.041 Uiso 1 1 calc R . . . .
C23 C -0.0747(4) 0.8381(4) 0.3598(3) 0.0419(14) Uani 1 1 d . . . . .
H23 H -0.096324 0.898550 0.371340 0.050 Uiso 1 1 calc R . . . .
C37 C 0.2180(5) 0.1595(4) 0.5105(3) 0.0483(16) Uani 1 1 d . . . . .
H37 H 0.157364 0.122852 0.515410 0.058 Uiso 1 1 calc R . . . .
C35 C 0.3944(4) 0.1988(4) 0.5456(2) 0.0305(11) Uani 1 1 d . . . . .
H35 H 0.455530 0.190671 0.574850 0.037 Uiso 1 1 calc R . . . .
C20 C 0.3065(4) 0.8368(3) 0.3632(2) 0.0294(11) Uani 1 1 d . . . . .
H20 H 0.301503 0.818761 0.318839 0.035 Uiso 1 1 calc R . . . .
C17 C 0.3246(4) 0.8880(4) 0.4912(3) 0.0395(14) Uani 1 1 d . . . . .
H17 H 0.331923 0.905305 0.535803 0.047 Uiso 1 1 calc R . . . .
C16 C 0.2758(4) 0.8058(4) 0.4726(2) 0.0333(12) Uani 1 1 d . . . . .
H16 H 0.248700 0.766874 0.504180 0.040 Uiso 1 1 calc R . . . .
C36 C 0.3070(5) 0.1469(4) 0.5525(2) 0.0395(13) Uani 1 1 d . . . . .
H36 H 0.307441 0.102135 0.586296 0.047 Uiso 1 1 calc R . . . .


_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
Au2 Au1 3.3406(3) . ?
Au2 P2 2.2101(11) . ?
Au2 Cl2 2.2703(11) . ?
Au1 Cl1 2.2834(11) . ?
Au1 P1 2.2224(11) . ?
P2 C27 1.794(4) . ?
P2 C33 1.791(5) . ?
P2 C7 1.806(4) . ?
P1 C21 1.812(5) . ?
P1 C2 1.814(4) . ?
P1 C15 1.814(5) . ?
Cl3 C39 1.740(5) . ?
Cl4 C39 1.745(6) . ?
Cl5 C39 1.750(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.364(8) . ?
C30 C29 1.371(8) . ?
N1 N2 1.344(5) . ?
N1 C7 1.365(5) . ?
N1 C1 1.429(5) . ?
C32 H32 0.9500 . ?
C32 C31 1.378(7) . ?
C32 C27 1.388(6) . ?
N3 N2 1.303(5) . ?
N3 C8 1.360(6) . ?
C31 H31 0.9500 . ?
C8 C9 1.463(6) . ?
C8 C7 1.383(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.379(7) . ?
C28 C27 1.386(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.362(6) . ?
C10 C9 1.393(6) . ?
C6 H6 0.9500 . ?
C6 C5 1.380(6) . ?
C6 C1 1.378(6) . ?
C3 H3 0.9500 . ?
C3 C2 1.393(6) . ?
C3 C4 1.374(7) . ?
C29 H29 0.9500 . ?
C21 C22 1.377(7) . ?
C21 C26 1.375(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.369(7) . ?
C2 C1 1.380(6) . ?
C14 H14 0.9500 . ?
C14 C9 1.386(6) . ?
C14 C13 1.377(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.368(7) . ?
C18 C17 1.374(8) . ?
C24 H24 0.9500 . ?
C24 C25 1.359(8) . ?
C24 C23 1.371(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.366(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.380(7) . ?
C25 H25 0.9500 . ?
C25 C26 1.385(7) . ?
C33 C34 1.387(6) . ?
C33 C38 1.382(7) . ?
C5 H5 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.378(7) . ?
C34 H34 0.9500 . ?
C34 C35 1.368(7) . ?
C13 H13 0.9500 . ?
C39 H39 1.0000 . ?
C38 H38 0.9500 . ?
C38 C37 1.368(7) . ?
C26 H26 0.9500 . ?
C15 C20 1.378(6) . ?
C15 C16 1.369(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.368(7) . ?
C23 H23 0.9500 . ?
C37 H37 0.9500 . ?
C37 C36 1.378(8) . ?
C35 H35 0.9500 . ?
C35 C36 1.361(7) . ?
C20 H20 0.9500 . ?
C17 H17 0.9500 . ?
C17 C16 1.377(7) . ?
C16 H16 0.9500 . ?
C36 H36 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
P2 Au2 Au1 95.00(3) . . ?
P2 Au2 Cl2 174.94(5) . . ?
Cl2 Au2 Au1 88.69(3) . . ?
Cl1 Au1 Au2 87.90(3) . . ?
P1 Au1 Au2 94.68(3) . . ?
P1 Au1 Cl1 174.27(4) . . ?
C27 P2 Au2 109.83(14) . . ?
C27 P2 C7 104.9(2) . . ?
C33 P2 Au2 117.15(15) . . ?
C33 P2 C27 105.7(2) . . ?
C33 P2 C7 107.0(2) . . ?
C7 P2 Au2 111.46(14) . . ?
C21 P1 Au1 107.90(15) . . ?
C21 P1 C2 104.6(2) . . ?
C21 P1 C15 104.5(2) . . ?
C2 P1 Au1 115.02(15) . . ?
C2 P1 C15 106.4(2) . . ?
C15 P1 Au1 117.28(15) . . ?
C31 C30 H30 119.8 . . ?
C31 C30 C29 120.4(5) . . ?
C29 C30 H30 119.8 . . ?
N2 N1 C7 110.5(3) . . ?
N2 N1 C1 117.5(3) . . ?
C7 N1 C1 131.4(4) . . ?
C31 C32 H32 120.3 . . ?
C31 C32 C27 119.4(5) . . ?
C27 C32 H32 120.3 . . ?
N2 N3 C8 109.8(4) . . ?
N3 N2 N1 107.6(3) . . ?
C30 C31 C32 120.8(5) . . ?
C30 C31 H31 119.6 . . ?
C32 C31 H31 119.6 . . ?
N3 C8 C9 118.8(4) . . ?
N3 C8 C7 107.8(4) . . ?
C7 C8 C9 133.4(4) . . ?
C29 C28 H28 119.9 . . ?
C29 C28 C27 120.2(5) . . ?
C27 C28 H28 119.9 . . ?
C11 C10 H10 119.7 . . ?
C11 C10 C9 120.7(4) . . ?
C9 C10 H10 119.7 . . ?
C5 C6 H6 120.3 . . ?
C1 C6 H6 120.3 . . ?
C1 C6 C5 119.5(4) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C4 C3 C2 121.2(4) . . ?
C30 C29 C28 119.7(5) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C22 C21 P1 123.3(4) . . ?
C26 C21 P1 117.6(4) . . ?
C26 C21 C22 119.1(4) . . ?
C10 C11 H11 119.7 . . ?
C10 C11 C12 120.6(4) . . ?
C12 C11 H11 119.7 . . ?
C32 C27 P2 118.0(4) . . ?
C28 C27 P2 122.6(3) . . ?
C28 C27 C32 119.5(4) . . ?
C3 C2 P1 119.0(3) . . ?
C1 C2 P1 123.4(3) . . ?
C1 C2 C3 117.6(4) . . ?
C9 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C13 C14 C9 120.6(4) . . ?
C19 C18 H18 120.2 . . ?
C19 C18 C17 119.6(5) . . ?
C17 C18 H18 120.2 . . ?
C25 C24 H24 120.2 . . ?
C25 C24 C23 119.7(5) . . ?
C23 C24 H24 120.2 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 119.9(4) . . ?
C5 C4 H4 120.0 . . ?
C11 C12 H12 120.1 . . ?
C11 C12 C13 119.9(4) . . ?
C13 C12 H12 120.1 . . ?
C24 C25 H25 120.1 . . ?
C24 C25 C26 119.7(5) . . ?
C26 C25 H25 120.1 . . ?
C34 C33 P2 121.1(3) . . ?
C38 C33 P2 119.7(4) . . ?
C38 C33 C34 119.0(4) . . ?
C10 C9 C8 119.0(4) . . ?
C14 C9 C8 122.6(4) . . ?
C14 C9 C10 118.4(4) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 C6 120.2(4) . . ?
C4 C5 H5 119.9 . . ?
N1 C7 P2 120.4(3) . . ?
N1 C7 C8 104.2(4) . . ?
C8 C7 P2 133.9(3) . . ?
C21 C22 H22 120.2 . . ?
C21 C22 C23 119.6(5) . . ?
C23 C22 H22 120.2 . . ?
C33 C34 H34 119.7 . . ?
C35 C34 C33 120.7(4) . . ?
C35 C34 H34 119.7 . . ?
C14 C13 C12 119.8(5) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
Cl3 C39 Cl4 110.7(3) . . ?
Cl3 C39 Cl5 110.1(3) . . ?
Cl3 C39 H39 108.5 . . ?
Cl4 C39 Cl5 110.4(3) . . ?
Cl4 C39 H39 108.5 . . ?
Cl5 C39 H39 108.5 . . ?
C6 C1 N1 117.0(4) . . ?
C6 C1 C2 121.5(4) . . ?
C2 C1 N1 121.2(4) . . ?
C33 C38 H38 120.1 . . ?
C37 C38 C33 119.8(5) . . ?
C37 C38 H38 120.1 . . ?
C21 C26 C25 120.9(5) . . ?
C21 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C20 C15 P1 118.9(4) . . ?
C16 C15 P1 121.6(4) . . ?
C16 C15 C20 119.3(5) . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.3(5) . . ?
C20 C19 H19 119.9 . . ?
C24 C23 C22 121.0(5) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C38 C37 H37 119.7 . . ?
C38 C37 C36 120.6(5) . . ?
C36 C37 H37 119.7 . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 119.9(5) . . ?
C36 C35 H35 120.0 . . ?
C15 C20 H20 119.8 . . ?
C19 C20 C15 120.5(5) . . ?
C19 C20 H20 119.8 . . ?
C18 C17 H17 119.9 . . ?
C18 C17 C16 120.2(5) . . ?
C16 C17 H17 119.9 . . ?
C15 C16 C17 120.2(5) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C37 C36 H36 120.0 . . ?
C35 C36 C37 120.0(5) . . ?
C35 C36 H36 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Au2 P2 C27 C32 58.9(4) . . . . ?
Au2 P2 C27 C28 -121.1(4) . . . . ?
Au2 P2 C33 C34 -163.7(3) . . . . ?
Au2 P2 C33 C38 21.8(5) . . . . ?
Au2 P2 C7 N1 41.3(4) . . . . ?
Au2 P2 C7 C8 -122.7(4) . . . . ?
Au1 P1 C21 C22 -137.1(4) . . . . ?
Au1 P1 C21 C26 42.0(4) . . . . ?
Au1 P1 C2 C3 -139.0(3) . . . . ?
Au1 P1 C2 C1 40.2(4) . . . . ?
Au1 P1 C15 C20 34.8(4) . . . . ?
Au1 P1 C15 C16 -151.1(4) . . . . ?
P2 C33 C34 C35 -174.6(4) . . . . ?
P2 C33 C38 C37 173.5(4) . . . . ?
P1 C21 C22 C23 178.8(4) . . . . ?
P1 C21 C26 C25 -179.5(4) . . . . ?
P1 C2 C1 N1 8.3(6) . . . . ?
P1 C2 C1 C6 -177.2(3) . . . . ?
P1 C15 C20 C19 172.9(4) . . . . ?
P1 C15 C16 C17 -173.5(4) . . . . ?
N3 C8 C9 C10 -42.4(6) . . . . ?
N3 C8 C9 C14 134.9(4) . . . . ?
N3 C8 C7 P2 165.7(4) . . . . ?
N3 C8 C7 N1 -0.1(5) . . . . ?
N2 N1 C7 P2 -168.7(3) . . . . ?
N2 N1 C7 C8 -0.6(5) . . . . ?
N2 N1 C1 C6 -112.8(4) . . . . ?
N2 N1 C1 C2 62.1(5) . . . . ?
N2 N3 C8 C9 -179.3(4) . . . . ?
N2 N3 C8 C7 0.7(5) . . . . ?
C31 C30 C29 C28 -0.5(8) . . . . ?
C31 C32 C27 P2 178.4(3) . . . . ?
C31 C32 C27 C28 -1.6(7) . . . . ?
C8 N3 N2 N1 -1.0(5) . . . . ?
C10 C11 C12 C13 -1.0(7) . . . . ?
C3 C2 C1 N1 -172.5(4) . . . . ?
C3 C2 C1 C6 2.1(6) . . . . ?
C3 C4 C5 C6 1.3(7) . . . . ?
C29 C30 C31 C32 0.5(8) . . . . ?
C29 C28 C27 P2 -178.4(4) . . . . ?
C29 C28 C27 C32 1.6(7) . . . . ?
C21 P1 C2 C3 -20.8(4) . . . . ?
C21 P1 C2 C1 158.4(4) . . . . ?
C21 P1 C15 C20 -84.6(4) . . . . ?
C21 P1 C15 C16 89.6(4) . . . . ?
C21 C22 C23 C24 0.3(8) . . . . ?
C11 C10 C9 C8 179.0(4) . . . . ?
C11 C10 C9 C14 1.6(6) . . . . ?
C11 C12 C13 C14 0.4(7) . . . . ?
C27 P2 C33 C34 73.6(4) . . . . ?
C27 P2 C33 C38 -100.9(4) . . . . ?
C27 P2 C7 N1 160.1(3) . . . . ?
C27 P2 C7 C8 -3.9(5) . . . . ?
C27 C32 C31 C30 0.6(7) . . . . ?
C27 C28 C29 C30 -0.6(7) . . . . ?
C2 P1 C21 C22 100.0(4) . . . . ?
C2 P1 C21 C26 -81.0(4) . . . . ?
C2 P1 C15 C20 165.1(4) . . . . ?
C2 P1 C15 C16 -20.7(5) . . . . ?
C2 C3 C4 C5 -0.6(7) . . . . ?
C18 C19 C20 C15 0.9(8) . . . . ?
C18 C17 C16 C15 0.7(8) . . . . ?
C24 C25 C26 C21 0.9(8) . . . . ?
C4 C3 C2 P1 178.2(4) . . . . ?
C4 C3 C2 C1 -1.1(7) . . . . ?
C25 C24 C23 C22 0.2(8) . . . . ?
C33 P2 C27 C32 -173.8(3) . . . . ?
C33 P2 C27 C28 6.2(4) . . . . ?
C33 P2 C7 N1 -87.9(4) . . . . ?
C33 P2 C7 C8 108.1(5) . . . . ?
C33 C34 C35 C36 1.0(7) . . . . ?
C33 C38 C37 C36 1.3(9) . . . . ?
C9 C8 C7 P2 -14.2(8) . . . . ?
C9 C8 C7 N1 180.0(4) . . . . ?
C9 C10 C11 C12 0.0(7) . . . . ?
C9 C14 C13 C12 1.2(7) . . . . ?
C5 C6 C1 N1 173.4(4) . . . . ?
C5 C6 C1 C2 -1.4(7) . . . . ?
C7 P2 C27 C32 -61.0(4) . . . . ?
C7 P2 C27 C28 119.0(4) . . . . ?
C7 P2 C33 C34 -37.8(4) . . . . ?
C7 P2 C33 C38 147.7(4) . . . . ?
C7 N1 N2 N3 1.0(5) . . . . ?
C7 N1 C1 C6 57.6(6) . . . . ?
C7 N1 C1 C2 -127.6(5) . . . . ?
C7 C8 C9 C10 137.5(5) . . . . ?
C7 C8 C9 C14 -45.1(7) . . . . ?
C22 C21 C26 C25 -0.3(7) . . . . ?
C34 C33 C38 C37 -1.1(8) . . . . ?
C34 C35 C36 C37 -0.8(8) . . . . ?
C13 C14 C9 C8 -179.5(4) . . . . ?
C13 C14 C9 C10 -2.1(6) . . . . ?
C1 N1 N2 N3 173.3(3) . . . . ?
C1 N1 C7 P2 20.4(6) . . . . ?
C1 N1 C7 C8 -171.4(4) . . . . ?
C1 C6 C5 C4 -0.3(7) . . . . ?
C38 C33 C34 C35 0.0(7) . . . . ?
C38 C37 C36 C35 -0.4(9) . . . . ?
C26 C21 C22 C23 -0.2(7) . . . . ?
C15 P1 C21 C22 -11.6(4) . . . . ?
C15 P1 C21 C26 167.5(4) . . . . ?
C15 P1 C2 C3 89.4(4) . . . . ?
C15 P1 C2 C1 -91.4(4) . . . . ?
C19 C18 C17 C16 -1.2(8) . . . . ?
C23 C24 C25 C26 -0.8(8) . . . . ?
C20 C15 C16 C17 0.6(7) . . . . ?
C17 C18 C19 C20 0.4(8) . . . . ?
C16 C15 C20 C19 -1.4(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.790
_oxdiff_exptl_absorpt_empirical_full_min 0.746
