# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_GM505
_database_code_depnum_ccdc_archive 'CCDC 1452957'
_audit_update_record             
;
2016-02-11 deposited with the CCDC.
2018-02-16 downloaded from the CCDC.
;
_audit_creation_date             2016-02-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H52 Cl N O2 P4 Ru, C D Cl3'
_chemical_formula_sum            'C61 H52 Cl4 D N O2 P4 Ru'
_chemical_formula_weight         1199.80
_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 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
D D 0.0000 0.0000 '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                   9.41766(14)
_cell_length_b                   12.8965(2)
_cell_length_c                   13.5842(3)
_cell_angle_alpha                117.477(2)
_cell_angle_beta                 95.3545(14)
_cell_angle_gamma                103.8648(14)
_cell_volume                     1380.71(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    13182
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      72.2090
_cell_measurement_theta_min      3.7660
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.525
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85772
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             614
_exptl_crystal_size_max          0.1547
_exptl_crystal_size_mid          0.0953
_exptl_crystal_size_min          0.0408
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_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            19019
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.504
_diffrn_reflns_theta_min         3.934
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1297
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   23.00   89.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0254 -125.0000   60.0000 66

#__ type_ start__ end____ width___ exp.time_
  2 omega   17.00  105.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0254   38.0000  120.0000 88

#__ type_ start__ end____ width___ exp.time_
  3 omega   23.00   89.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0254 -125.0000  -90.0000 66

#__ type_ start__ end____ width___ exp.time_
  4 omega   17.00  105.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0254   38.0000    0.0000 88

#__ type_ start__ end____ width___ exp.time_
  5 omega   19.00  103.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0254   57.0000 -180.0000 84

#__ type_ start__ end____ width___ exp.time_
  6 omega    1.00   75.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0254  -99.0000  120.0000 74

#__ type_ start__ end____ width___ exp.time_
  7 omega   19.00  103.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0254   57.0000  150.0000 84

#__ type_ start__ end____ width___ exp.time_
  8 omega  -35.00   65.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0254  -19.0000 -180.0000 100

#__ type_ start__ end____ width___ exp.time_
  9 omega   38.00  116.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000 -180.0000 78

#__ type_ start__ end____ width___ exp.time_
 10 omega   38.00   90.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  120.0000 52

#__ type_ start__ end____ width___ exp.time_
 11 omega   91.00  176.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000  -60.0000 85

#__ type_ start__ end____ width___ exp.time_
 12 omega   39.00  109.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000  -90.0000 70

#__ type_ start__ end____ width___ exp.time_
 13 omega   38.00  116.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000   90.0000 78

#__ type_ start__ end____ width___ exp.time_
 14 omega   38.00   90.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -150.0000 52

#__ type_ start__ end____ width___ exp.time_
 15 omega   41.00  126.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000   90.0000 85

#__ type_ start__ end____ width___ exp.time_
 16 omega   39.00  109.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000   30.0000 70

#__ type_ start__ end____ width___ exp.time_
 17 omega   40.00   98.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000   60.0000 58

#__ type_ start__ end____ width___ exp.time_
 18 omega   39.00  109.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000 -150.0000 70

#__ type_ start__ end____ width___ exp.time_
 19 omega   91.00  176.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000    0.0000 85

#__ type_ start__ end____ width___ exp.time_
 20 omega   39.00  109.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000   90.0000 70

#__ type_ start__ end____ width___ exp.time_
 21 omega   40.00   98.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000 -180.0000 58

#__ type_ start__ end____ width___ exp.time_
 22 omega   37.00  146.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -15.0000   30.0000 109

#__ type_ start__ end____ width___ exp.time_
 23 omega   39.00  109.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000  -30.0000 70

#__ type_ start__ end____ width___ exp.time_
 24 omega   40.00   98.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  -90.0000 58

#__ type_ start__ end____ width___ exp.time_
 25 omega   37.00  146.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -15.0000 -120.0000 109

#__ type_ start__ end____ width___ exp.time_
 26 omega  100.00  178.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000    0.0000 78

#__ type_ start__ end____ width___ exp.time_
 27 omega   57.00  150.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  178.0000  -30.0000 93

#__ type_ start__ end____ width___ exp.time_
 28 omega   66.00   91.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000   30.0000 25

#__ type_ start__ end____ width___ exp.time_
 29 omega   66.00  113.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000    0.0000 47

#__ type_ start__ end____ width___ exp.time_
 30 omega  127.00  166.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000  -30.0000 39

#__ type_ start__ end____ width___ exp.time_
 31 omega   40.00   69.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -60.0000 29

#__ type_ start__ end____ width___ exp.time_
 32 omega   45.00   97.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000    0.0000 52

#__ type_ start__ end____ width___ exp.time_
 33 omega   76.00  112.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000  -60.0000 36

#__ type_ start__ end____ width___ exp.time_
 34 omega   43.00   94.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  -60.0000 51

#__ type_ start__ end____ width___ exp.time_
 35 omega  109.00  150.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000 -120.0000 41

#__ type_ start__ end____ width___ exp.time_
 36 omega   97.00  172.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000   60.0000 75

#__ type_ start__ end____ width___ exp.time_
 37 omega   55.00   91.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000 -180.0000 36

#__ type_ start__ end____ width___ exp.time_
 38 omega  122.00  148.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
 39 omega   90.00  116.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
 40 omega  102.00  128.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
 41 omega   57.00   83.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
 42 omega  101.00  127.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
 43 omega   90.00  131.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  178.0000 -150.0000 41

#__ type_ start__ end____ width___ exp.time_
 44 omega   46.00   85.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000  -60.0000 39
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0750582000
_diffrn_orient_matrix_UB_12      0.1077616000
_diffrn_orient_matrix_UB_13      0.1224066000
_diffrn_orient_matrix_UB_21      0.0454416000
_diffrn_orient_matrix_UB_22      -0.0890211000
_diffrn_orient_matrix_UB_23      0.0328675000
_diffrn_orient_matrix_UB_31      0.1495850000
_diffrn_orient_matrix_UB_32      0.0256997000
_diffrn_orient_matrix_UB_33      -0.0353014000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5304
_reflns_number_total             5443
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.972
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         5443
_refine_ls_number_restraints     78
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0324
_refine_ls_restrained_S_all      1.073
_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)+(0.0528P)²+1.1137P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0848
_refine_ls_wR_factor_ref         0.0855
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
O1 \\sim O2 \\sim N1 \\sim C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6
\\sim C7 \\sim C8 \\sim Cl1: within 1.7A with sigma of 0.001 and sigma for
terminal atoms of 0.001
3. Others
 Fixed Sof: O1(0.5) O2(0.5) N1(0.5) C1(0.5) C2(0.5) C3(0.5) C4(0.5) H4(0.5)
 C5(0.5) H5(0.5) C6(0.5) C7(0.5) H7(0.5) C8(0.5) H8(0.5) Cl1(0.5) Cl2(0.5)
 Cl3(0.5) Cl4(0.5) C35(0.5) D35(0.5)
4.a Ternary CH refined with riding coordinates:
 C35(D35)
4.b Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C22(H22A,H22B)
4.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C16(H16), C17(H17),
 C18(H18), C19(H19), C20(H20), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28),
  C30(H30), C31(H31), C32(H32), C33(H33), C34(H34), C4(H4), C5(H5), C7(H7),
 C8(H8)
4.d Fitted hexagon refined as free rotating group:
 C3(C4,C5,C6,C7,C8)
;
_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 0.5000 1.0000 0.5000 0.01475(8) Uani 1 2 d S T P . .
P1 P 0.39602(5) 1.14197(4) 0.62803(4) 0.01771(11) Uani 1 1 d . . . . .
P2 P 0.28302(5) 0.85329(4) 0.48931(4) 0.01670(11) Uani 1 1 d . . . . .
C9 C 0.4883(2) 1.2356(2) 0.78084(17) 0.0235(4) Uani 1 1 d . . . . .
C10 C 0.4917(3) 1.1780(2) 0.8461(2) 0.0344(5) Uani 1 1 d . . . . .
H10 H 0.4474 1.0931 0.8117 0.041 Uiso 1 1 calc R . . . .
C11 C 0.5609(3) 1.2468(3) 0.9620(2) 0.0414(6) Uani 1 1 d . . . . .
H11 H 0.5616 1.2077 1.0049 0.050 Uiso 1 1 calc R . . . .
C12 C 0.6285(3) 1.3728(3) 1.0138(2) 0.0385(6) Uani 1 1 d . . . . .
H12 H 0.6738 1.4187 1.0915 0.046 Uiso 1 1 calc R . . . .
C13 C 0.6286(3) 1.4304(2) 0.9498(2) 0.0337(5) Uani 1 1 d . . . . .
H13 H 0.6758 1.5150 0.9843 0.040 Uiso 1 1 calc R . . . .
C14 C 0.5584(2) 1.3625(2) 0.83376(19) 0.0261(4) Uani 1 1 d . . . . .
H14 H 0.5584 1.4022 0.7914 0.031 Uiso 1 1 calc R . . . .
C15 C 0.3502(2) 1.25670(18) 0.59799(17) 0.0207(4) Uani 1 1 d . . . . .
C16 C 0.2667(2) 1.3279(2) 0.66233(18) 0.0242(4) Uani 1 1 d . . . . .
H16 H 0.2323 1.3156 0.7193 0.029 Uiso 1 1 calc R . . . .
C17 C 0.2347(3) 1.4170(2) 0.6418(2) 0.0280(5) Uani 1 1 d . . . . .
H17 H 0.1790 1.4637 0.6849 0.034 Uiso 1 1 calc R . . . .
C18 C 0.2856(3) 1.4362(2) 0.5570(2) 0.0298(5) Uani 1 1 d . . . . .
H18 H 0.2655 1.4967 0.5441 0.036 Uiso 1 1 calc R . . . .
C19 C 0.3664(3) 1.3650(2) 0.4918(2) 0.0288(5) Uani 1 1 d . . . . .
H19 H 0.3994 1.3768 0.4342 0.035 Uiso 1 1 calc R . . . .
C20 C 0.3985(2) 1.2758(2) 0.51239(19) 0.0237(4) Uani 1 1 d . . . . .
H20 H 0.4529 1.2284 0.4682 0.028 Uiso 1 1 calc R . . . .
C21 C 0.2104(2) 1.05402(19) 0.63071(18) 0.0219(4) Uani 1 1 d . . . . .
H21A H 0.2228 1.0359 0.6922 0.026 Uiso 1 1 calc R . . . .
H21B H 0.1437 1.1035 0.6450 0.026 Uiso 1 1 calc R . . . .
C22 C 0.1406(2) 0.93348(19) 0.51701(17) 0.0208(4) Uani 1 1 d . . . . .
H22A H 0.1152 0.9504 0.4562 0.025 Uiso 1 1 calc R . . . .
H22B H 0.0496 0.8831 0.5216 0.025 Uiso 1 1 calc R . . . .
C23 C 0.2634(2) 0.79783(18) 0.59228(17) 0.0199(4) Uani 1 1 d . . . . .
C24 C 0.1241(2) 0.7171(2) 0.57878(19) 0.0245(4) Uani 1 1 d . . . . .
H24 H 0.0464 0.6882 0.5158 0.029 Uiso 1 1 calc R . . . .
C25 C 0.1010(3) 0.6797(2) 0.6586(2) 0.0285(5) Uani 1 1 d . . . . .
H25 H 0.0084 0.6256 0.6485 0.034 Uiso 1 1 calc R . . . .
C26 C 0.2158(3) 0.7230(2) 0.7533(2) 0.0297(5) Uani 1 1 d . . . . .
H26 H 0.1996 0.6993 0.8074 0.036 Uiso 1 1 calc R . . . .
C27 C 0.3546(3) 0.8017(2) 0.7669(2) 0.0307(5) Uani 1 1 d . . . . .
H27 H 0.4322 0.8297 0.8297 0.037 Uiso 1 1 calc R . . . .
C28 C 0.3785(3) 0.8392(2) 0.68669(18) 0.0244(4) Uani 1 1 d . . . . .
H28 H 0.4720 0.8921 0.6964 0.029 Uiso 1 1 calc R . . . .
C29 C 0.1901(2) 0.70844(19) 0.35491(17) 0.0205(4) Uani 1 1 d . . . . .
C30 C 0.0927(2) 0.7038(2) 0.26759(18) 0.0246(4) Uani 1 1 d . . . . .
H30 H 0.0752 0.7754 0.2769 0.030 Uiso 1 1 calc R . . . .
C31 C 0.0219(3) 0.5926(2) 0.16690(19) 0.0302(5) Uani 1 1 d . . . . .
H31 H -0.0432 0.5904 0.1095 0.036 Uiso 1 1 calc R . . . .
C32 C 0.0474(3) 0.4854(2) 0.15125(19) 0.0323(5) Uani 1 1 d . . . . .
H32 H -0.0010 0.4112 0.0839 0.039 Uiso 1 1 calc R . . . .
C33 C 0.1453(3) 0.4889(2) 0.2365(2) 0.0303(5) Uani 1 1 d . . . . .
H33 H 0.1637 0.4172 0.2258 0.036 Uiso 1 1 calc R . . . .
C34 C 0.2160(2) 0.5995(2) 0.33783(19) 0.0247(4) Uani 1 1 d . . . . .
H34 H 0.2811 0.6011 0.3948 0.030 Uiso 1 1 calc R . . . .
O1 O -0.3050(4) 0.9648(4) -0.0054(3) 0.0450(7) Uani 0.5 1 d . U . A 1
O2 O -0.2750(4) 0.7928(4) -0.1253(3) 0.0454(7) Uani 0.5 1 d . U . A 1
N1 N -0.2361(5) 0.8902(4) -0.0316(4) 0.0397(6) Uani 0.5 1 d . U . A 1
C1 C 0.3574(9) 0.9867(7) 0.3700(6) 0.0206(7) Uani 0.5 1 d . U . A 1
C2 C 0.2635(6) 0.9787(4) 0.2974(4) 0.0221(5) Uani 0.5 1 d . U . A 1
C3 C 0.1428(3) 0.9616(3) 0.2115(2) 0.0249(5) Uani 0.5 1 d . U . A 1
C4 C 0.0625(3) 1.0447(2) 0.2387(2) 0.0261(6) Uani 0.5 1 d G U . A 1
H4 H 0.0915 1.1153 0.3104 0.031 Uiso 0.5 1 calc R . . A 1
C5 C -0.0610(3) 1.0223(3) 0.1586(3) 0.0268(6) Uani 0.5 1 d G U . A 1
H5 H -0.1148 1.0779 0.1768 0.032 Uiso 0.5 1 calc R . . A 1
C6 C -0.1043(3) 0.9168(3) 0.0515(2) 0.0317(5) Uani 0.5 1 d G U . A 1
C7 C -0.0240(3) 0.8337(2) 0.0244(2) 0.0314(6) Uani 0.5 1 d G U . A 1
H7 H -0.0529 0.7631 -0.0473 0.038 Uiso 0.5 1 calc R . . A 1
C8 C 0.0996(3) 0.8561(3) 0.1044(2) 0.0308(6) Uani 0.5 1 d G U . A 1
H8 H 0.1533 0.8005 0.0862 0.037 Uiso 0.5 1 calc R . . A 1
Cl1 Cl 0.32660(15) 0.97582(14) 0.34003(11) 0.0204(3) Uani 0.5 1 d . U . A 2
Cl2 Cl 0.0378(3) 1.0761(2) 0.22016(17) 0.0716(6) Uani 0.5 1 d . . . B 2
Cl3 Cl 0.1577(5) 0.9365(5) 0.0320(3) 0.1507(18) Uani 0.5 1 d . . . B 2
Cl4 Cl -0.1150(3) 0.8127(3) 0.0760(2) 0.1106(11) Uani 0.5 1 d . . . B 2
C35 C 0.0630(11) 0.9330(9) 0.1355(6) 0.078(3) Uani 0.5 1 d . . . B 2
D35 D 0.1262 0.9176 0.1856 0.094 Uiso 0.5 1 calc R . . B 2


_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 P1 2.3610(5) 2_676 ?
Ru1 P1 2.3610(5) . ?
Ru1 P2 2.3695(5) 2_676 ?
Ru1 P2 2.3695(5) . ?
Ru1 C1 2.030(7) . ?
Ru1 C1 2.029(7) 2_676 ?
Ru1 Cl1 2.4401(13) . ?
Ru1 Cl1 2.4402(13) 2_676 ?
P1 C9 1.836(2) . ?
P1 C15 1.836(2) . ?
P1 C21 1.856(2) . ?
P2 C22 1.847(2) . ?
P2 C23 1.847(2) . ?
P2 C29 1.833(2) . ?
C9 C10 1.396(3) . ?
C9 C14 1.392(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.391(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.381(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.380(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.394(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.400(3) . ?
C15 C20 1.389(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.390(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.388(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.385(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.393(3) . ?
C20 H20 0.9300 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.530(3) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.401(3) . ?
C23 C28 1.392(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.389(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.387(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.385(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.397(3) . ?
C28 H28 0.9300 . ?
C29 C30 1.398(3) . ?
C29 C34 1.400(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.390(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.383(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.387(4) . ?
C33 H33 0.9300 . ?
C33 C34 1.391(3) . ?
C34 H34 0.9300 . ?
O1 N1 1.224(6) . ?
O2 N1 1.245(6) . ?
N1 C6 1.453(4) . ?
C1 C2 1.210(7) . ?
C2 C3 1.448(6) . ?
C3 C4 1.3900 . ?
C3 C8 1.3900 . ?
C4 H4 0.9300 . ?
C4 C5 1.3900 . ?
C5 H5 0.9300 . ?
C5 C6 1.3900 . ?
C6 C7 1.3900 . ?
C7 H7 0.9300 . ?
C7 C8 1.3900 . ?
C8 H8 0.9300 . ?
Cl2 C35 1.757(8) . ?
Cl3 C35 1.746(9) . ?
Cl4 C35 1.792(11) . ?
C35 D35 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
P1 Ru1 P1 180.0 2_676 . ?
P1 Ru1 P2 82.852(17) . . ?
P1 Ru1 P2 82.852(17) 2_676 2_676 ?
P1 Ru1 P2 97.148(17) 2_676 . ?
P1 Ru1 P2 97.147(17) . 2_676 ?
P1 Ru1 Cl1 90.44(4) 2_676 . ?
P1 Ru1 Cl1 89.56(4) 2_676 2_676 ?
P1 Ru1 Cl1 90.44(4) . 2_676 ?
P1 Ru1 Cl1 89.56(4) . . ?
P2 Ru1 P2 180.0 . 2_676 ?
P2 Ru1 Cl1 80.09(4) 2_676 2_676 ?
P2 Ru1 Cl1 99.91(4) . 2_676 ?
P2 Ru1 Cl1 99.91(4) 2_676 . ?
P2 Ru1 Cl1 80.09(4) . . ?
C1 Ru1 P1 88.0(2) . . ?
C1 Ru1 P1 92.0(2) 2_676 . ?
C1 Ru1 P1 88.0(2) 2_676 2_676 ?
C1 Ru1 P1 92.0(2) . 2_676 ?
C1 Ru1 P2 81.3(2) 2_676 2_676 ?
C1 Ru1 P2 98.7(2) 2_676 . ?
C1 Ru1 P2 98.7(2) . 2_676 ?
C1 Ru1 P2 81.3(2) . . ?
C1 Ru1 C1 180.0 2_676 . ?
Cl1 Ru1 Cl1 180.00(7) . 2_676 ?
C9 P1 Ru1 120.47(7) . . ?
C9 P1 C15 101.85(10) . . ?
C9 P1 C21 101.33(10) . . ?
C15 P1 Ru1 119.71(7) . . ?
C15 P1 C21 102.53(10) . . ?
C21 P1 Ru1 108.16(7) . . ?
C22 P2 Ru1 104.29(7) . . ?
C23 P2 Ru1 125.34(7) . . ?
C23 P2 C22 98.61(9) . . ?
C29 P2 Ru1 120.40(6) . . ?
C29 P2 C22 104.20(9) . . ?
C29 P2 C23 100.25(9) . . ?
C10 C9 P1 119.33(18) . . ?
C14 C9 P1 122.04(17) . . ?
C14 C9 C10 118.6(2) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.5(2) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.3(3) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12 120.1 . . ?
C13 C12 C11 119.7(2) . . ?
C13 C12 H12 120.1 . . ?
C12 C13 H13 119.8 . . ?
C12 C13 C14 120.4(2) . . ?
C14 C13 H13 119.8 . . ?
C9 C14 C13 120.5(2) . . ?
C9 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C16 C15 P1 120.31(16) . . ?
C20 C15 P1 121.08(16) . . ?
C20 C15 C16 118.61(19) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.6(2) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.2(2) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 120.2 . . ?
C19 C18 C17 119.6(2) . . ?
C19 C18 H18 120.2 . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.2(2) . . ?
C20 C19 H19 119.9 . . ?
C15 C20 C19 120.8(2) . . ?
C15 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
P1 C21 H21A 109.5 . . ?
P1 C21 H21B 109.5 . . ?
H21A C21 H21B 108.1 . . ?
C22 C21 P1 110.52(13) . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
P2 C22 H22A 110.4 . . ?
P2 C22 H22B 110.4 . . ?
C21 C22 P2 106.59(14) . . ?
C21 C22 H22A 110.4 . . ?
C21 C22 H22B 110.4 . . ?
H22A C22 H22B 108.6 . . ?
C24 C23 P2 118.63(16) . . ?
C28 C23 P2 122.49(16) . . ?
C28 C23 C24 118.75(19) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 C23 120.6(2) . . ?
C25 C24 H24 119.7 . . ?
C24 C25 H25 119.9 . . ?
C26 C25 C24 120.2(2) . . ?
C26 C25 H25 119.9 . . ?
C25 C26 H26 120.1 . . ?
C27 C26 C25 119.8(2) . . ?
C27 C26 H26 120.1 . . ?
C26 C27 H27 119.9 . . ?
C26 C27 C28 120.3(2) . . ?
C28 C27 H27 119.9 . . ?
C23 C28 C27 120.4(2) . . ?
C23 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C30 C29 P2 121.30(16) . . ?
C30 C29 C34 118.59(19) . . ?
C34 C29 P2 120.12(16) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 C29 120.3(2) . . ?
C31 C30 H30 119.8 . . ?
C30 C31 H31 119.7 . . ?
C32 C31 C30 120.6(2) . . ?
C32 C31 H31 119.7 . . ?
C31 C32 H32 120.2 . . ?
C31 C32 C33 119.7(2) . . ?
C33 C32 H32 120.2 . . ?
C32 C33 H33 119.9 . . ?
C32 C33 C34 120.2(2) . . ?
C34 C33 H33 119.9 . . ?
C29 C34 H34 119.7 . . ?
C33 C34 C29 120.6(2) . . ?
C33 C34 H34 119.7 . . ?
O1 N1 O2 122.9(4) . . ?
O1 N1 C6 118.1(4) . . ?
O2 N1 C6 119.0(4) . . ?
C2 C1 Ru1 174.7(7) . . ?
C1 C2 C3 175.4(6) . . ?
C4 C3 C2 120.3(3) . . ?
C4 C3 C8 120.0 . . ?
C8 C3 C2 119.5(3) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 N1 120.5(3) . . ?
C5 C6 C7 120.0 . . ?
C7 C6 N1 119.4(3) . . ?
C6 C7 H7 120.0 . . ?
C6 C7 C8 120.0 . . ?
C8 C7 H7 120.0 . . ?
C3 C8 H8 120.0 . . ?
C7 C8 C3 120.0 . . ?
C7 C8 H8 120.0 . . ?
Cl2 C35 Cl4 109.8(5) . . ?
Cl2 C35 D35 107.7 . . ?
Cl3 C35 Cl2 110.8(6) . . ?
Cl3 C35 Cl4 112.9(5) . . ?
Cl3 C35 D35 107.7 . . ?
Cl4 C35 D35 107.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 P1 C9 C10 -67.9(2) . . . . ?
Ru1 P1 C9 C14 110.67(17) . . . . ?
Ru1 P1 C15 C16 169.64(14) . . . . ?
Ru1 P1 C15 C20 -11.1(2) . . . . ?
Ru1 P1 C21 C22 -27.86(16) . . . . ?
Ru1 P2 C22 C21 -54.60(14) . . . . ?
Ru1 P2 C23 C24 175.64(13) . . . . ?
Ru1 P2 C23 C28 -0.2(2) . . . . ?
Ru1 P2 C29 C30 -79.76(18) . . . . ?
Ru1 P2 C29 C34 100.13(16) . . . . ?
P1 C9 C10 C11 -180.0(2) . . . . ?
P1 C9 C14 C13 -179.40(17) . . . . ?
P1 C15 C16 C17 178.46(17) . . . . ?
P1 C15 C20 C19 -178.43(17) . . . . ?
P1 C21 C22 P2 53.19(16) . . . . ?
P2 C23 C24 C25 -175.51(17) . . . . ?
P2 C23 C28 C27 175.14(17) . . . . ?
P2 C29 C30 C31 -179.19(16) . . . . ?
P2 C29 C34 C33 179.59(17) . . . . ?
C9 P1 C15 C16 -54.61(19) . . . . ?
C9 P1 C15 C20 124.68(18) . . . . ?
C9 P1 C21 C22 -155.45(15) . . . . ?
C9 C10 C11 C12 -0.7(4) . . . . ?
C10 C9 C14 C13 -0.9(3) . . . . ?
C10 C11 C12 C13 -0.7(4) . . . . ?
C11 C12 C13 C14 1.2(4) . . . . ?
C12 C13 C14 C9 -0.5(4) . . . . ?
C14 C9 C10 C11 1.4(4) . . . . ?
C15 P1 C9 C10 156.81(19) . . . . ?
C15 P1 C9 C14 -24.7(2) . . . . ?
C15 P1 C21 C22 99.54(15) . . . . ?
C15 C16 C17 C18 -0.1(3) . . . . ?
C16 C15 C20 C19 0.9(3) . . . . ?
C16 C17 C18 C19 1.0(4) . . . . ?
C17 C18 C19 C20 -1.0(4) . . . . ?
C18 C19 C20 C15 0.0(4) . . . . ?
C20 C15 C16 C17 -0.8(3) . . . . ?
C21 P1 C9 C10 51.3(2) . . . . ?
C21 P1 C9 C14 -130.20(18) . . . . ?
C21 P1 C15 C16 50.00(19) . . . . ?
C21 P1 C15 C20 -130.71(18) . . . . ?
C22 P2 C23 C24 61.23(18) . . . . ?
C22 P2 C23 C28 -114.62(18) . . . . ?
C22 P2 C29 C30 36.57(19) . . . . ?
C22 P2 C29 C34 -143.54(17) . . . . ?
C23 P2 C22 C21 75.36(15) . . . . ?
C23 P2 C29 C30 138.27(17) . . . . ?
C23 P2 C29 C34 -41.85(18) . . . . ?
C23 C24 C25 C26 0.5(3) . . . . ?
C24 C23 C28 C27 -0.7(3) . . . . ?
C24 C25 C26 C27 -1.3(4) . . . . ?
C25 C26 C27 C28 1.1(4) . . . . ?
C26 C27 C28 C23 -0.1(4) . . . . ?
C28 C23 C24 C25 0.5(3) . . . . ?
C29 P2 C22 C21 178.31(13) . . . . ?
C29 P2 C23 C24 -45.00(18) . . . . ?
C29 P2 C23 C28 139.15(18) . . . . ?
C29 C30 C31 C32 -0.4(3) . . . . ?
C30 C29 C34 C33 -0.5(3) . . . . ?
C30 C31 C32 C33 -0.5(3) . . . . ?
C31 C32 C33 C34 0.9(3) . . . . ?
C32 C33 C34 C29 -0.4(3) . . . . ?
C34 C29 C30 C31 0.9(3) . . . . ?
O1 N1 C6 C5 1.9(6) . . . . ?
O1 N1 C6 C7 179.8(4) . . . . ?
O2 N1 C6 C5 -177.5(4) . . . . ?
O2 N1 C6 C7 0.5(6) . . . . ?
N1 C6 C7 C8 -178.0(4) . . . . ?
C2 C3 C4 C5 -174.7(3) . . . . ?
C2 C3 C8 C7 174.8(3) . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C4 C3 C8 C7 0.0 . . . . ?
C4 C5 C6 N1 177.9(4) . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
C5 C6 C7 C8 0.0 . . . . ?
C6 C7 C8 C3 0.0 . . . . ?
C8 C3 C4 C5 0.0 . . . . ?

_shelx_SHELXL_version_number     2014/7
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
5 -4 -2 0.0522 5.3870 -4.3374 -2.0067 -0.3087 0.5650 0.7652
0 -8 3 0.0493 0.2127 -8.1162 3.2844 -0.4566 0.8401 -0.2927
-6 0 4 0.0528 -5.6223 -0.2827 4.1306 0.0531 -0.0946 -0.9941
0 8 -4 0.0432 0.2771 7.9801 -3.5762 0.4430 -0.8153 0.3728
6 1 -2 0.0809 5.6519 1.1431 -1.6535 0.3450 0.1007 0.9332
1 0 -8 0.0141 1.2828 0.4862 -8.0460 -0.8362 -0.2494 0.4884
-6 -1 3 0.0481 -5.6396 -1.1846 3.1391 -0.1667 -0.0476 -0.9849
0 0 8 0.0144 0.2611 -0.1743 7.6061 0.9318 0.2774 -0.2339

_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_GM255
_database_code_depnum_ccdc_archive 'CCDC 1452963'
_audit_update_record             
;
2016-02-11 deposited with the CCDC.
2018-02-16 downloaded from the CCDC.
;
_audit_creation_date             2016-01-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C68 H56 Cl N O2 P4 Ru, C H2 Cl2'
_chemical_formula_sum            'C69 H58 Cl3 N O2 P4 Ru'
_chemical_formula_weight         1264.46
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C30 H20 P2 N1 O2 Cl1 Ru1'
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'
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      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                   16.08908(17)
_cell_length_b                   20.13082(18)
_cell_length_c                   18.2778(2)
_cell_angle_alpha                90
_cell_angle_beta                 99.7351(10)
_cell_angle_gamma                90
_cell_volume                     5834.68(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    20945
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      29.2200
_cell_measurement_theta_min      2.0180
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.564
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_correction_T_min  0.982
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2600
_exptl_crystal_size_max          0.3345
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.1169
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.862
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            52553
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.862
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.674
_diffrn_reflns_theta_min         1.635
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3744
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.862
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -15.00   26.00   1.0000   59.8600
omega____ theta____ kappa____ phi______ frames
    -      -13.6928  -99.0000  -60.0000 41

#__ type_ start__ end____ width___ exp.time_
  2 omega  -64.00   27.00   1.0000   59.8600
omega____ theta____ kappa____ phi______ frames
    -       13.9272  -57.0000 -180.0000 91

#__ type_ start__ end____ width___ exp.time_
  3 omega  -10.00   90.00   1.0000   59.8600
omega____ theta____ kappa____ phi______ frames
    -       13.9272   37.0000  -30.0000 100

#__ type_ start__ end____ width___ exp.time_
  4 omega  -21.00   26.00   1.0000   59.8600
omega____ theta____ kappa____ phi______ frames
    -       13.9272  -57.0000    0.0000 47

#__ type_ start__ end____ width___ exp.time_
  5 omega  -20.00   54.00   1.0000   59.8600
omega____ theta____ kappa____ phi______ frames
    -       13.9272  -99.0000  120.0000 74
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0111143000
_diffrn_orient_matrix_UB_12      -0.0301479000
_diffrn_orient_matrix_UB_13      0.0192680000
_diffrn_orient_matrix_UB_21      -0.0259854000
_diffrn_orient_matrix_UB_22      0.0085623000
_diffrn_orient_matrix_UB_23      0.0262925000
_diffrn_orient_matrix_UB_31      -0.0346636000
_diffrn_orient_matrix_UB_32      -0.0161001000
_diffrn_orient_matrix_UB_33      -0.0220845000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11467
_reflns_number_total             14239
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.548
_refine_diff_density_min         -1.063
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     721
_refine_ls_number_reflns         14239
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0369
_refine_ls_restrained_S_all      1.031
_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)+(0.0342P)²+6.8034P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0835
_refine_ls_wR_factor_ref         0.0926
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B), C30(H30A,H30B), C55(H55A,H55B), C56(H56A,H56B), C69(H69A,H69B)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C12(H12), C13(H13), C14(H14), C15(H15),
 C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24), C25(H25), C26(H26),
  C27(H27), C28(H28), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36),
 C38(H38), C39(H39), C40(H40), C41(H41), C42(H42), C44(H44), C45(H45), C46(H46),
  C47(H47), C48(H48), C50(H50), C51(H51), C52(H52), C53(H53), C54(H54),
 C58(H58), C59(H59), C60(H60), C61(H61), C62(H62), C64(H64), C65(H65), C66(H66),
  C67(H67), C68(H68)
;
_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 0.33315(2) 0.37615(2) 0.18847(2) 0.01397(5) Uani 1 1 d . . . . .
Cl1 Cl 0.39974(4) 0.26930(3) 0.22917(3) 0.02116(12) Uani 1 1 d . . . . .
P1 P 0.39054(4) 0.41382(3) 0.30992(3) 0.01801(12) Uani 1 1 d . . . . .
P2 P 0.22580(4) 0.33375(3) 0.25107(3) 0.01820(12) Uani 1 1 d . . . . .
P3 P 0.44335(4) 0.41166(3) 0.12642(3) 0.01567(12) Uani 1 1 d . . . . .
P4 P 0.28022(4) 0.32733(3) 0.07119(3) 0.01600(12) Uani 1 1 d . . . . .
O1 O 0.14390(13) 0.78633(9) -0.03581(12) 0.0419(5) Uani 1 1 d . . . . .
O2 O 0.03726(13) 0.77857(10) 0.02206(12) 0.0444(5) Uani 1 1 d . . . . .
N1 N 0.10342(14) 0.75718(10) 0.00626(13) 0.0308(5) Uani 1 1 d . . . . .
C1 C 0.27882(13) 0.46229(11) 0.15259(12) 0.0158(4) Uani 1 1 d . . . . .
C2 C 0.24602(14) 0.51343(11) 0.12705(13) 0.0189(5) Uani 1 1 d . . . . .
C3 C 0.20715(14) 0.57328(11) 0.09713(13) 0.0187(5) Uani 1 1 d . . . . .
C4 C 0.18734(14) 0.58241(11) 0.01885(13) 0.0193(5) Uani 1 1 d . . . . .
C5 C 0.19962(15) 0.53076(12) -0.03102(14) 0.0241(5) Uani 1 1 d . . . . .
H5 H 0.2227 0.4907 -0.0120 0.029 Uiso 1 1 calc R . . . .
C6 C 0.17857(17) 0.53812(13) -0.10590(15) 0.0306(6) Uani 1 1 d . . . . .
H6 H 0.1881 0.5037 -0.1374 0.037 Uiso 1 1 calc R . . . .
C7 C 0.14222(17) 0.59817(14) -0.13559(15) 0.0314(6) Uani 1 1 d . . . . .
H7 H 0.1270 0.6028 -0.1867 0.038 Uiso 1 1 calc R . . . .
C8 C 0.12927(16) 0.64918(13) -0.09045(15) 0.0277(6) Uani 1 1 d . . . . .
H8 H 0.1052 0.6883 -0.1112 0.033 Uiso 1 1 calc R . . . .
C9 C 0.15180(14) 0.64402(12) -0.01172(14) 0.0213(5) Uani 1 1 d . . . . .
C10 C 0.13692(15) 0.69384(11) 0.03776(14) 0.0235(5) Uani 1 1 d . . . . .
C11 C 0.15005(14) 0.68607(12) 0.11501(14) 0.0231(5) Uani 1 1 d . . . . .
C12 C 0.13032(17) 0.73555(13) 0.16529(16) 0.0307(6) Uani 1 1 d . . . . .
H12 H 0.1088 0.7763 0.1470 0.037 Uiso 1 1 calc R . . . .
C13 C 0.14244(18) 0.72401(13) 0.23912(16) 0.0338(6) Uani 1 1 d . . . . .
H13 H 0.1279 0.7566 0.2707 0.041 Uiso 1 1 calc R . . . .
C14 C 0.17670(17) 0.66351(13) 0.26913(16) 0.0308(6) Uani 1 1 d . . . . .
H14 H 0.1840 0.6562 0.3200 0.037 Uiso 1 1 calc R . . . .
C15 C 0.19910(15) 0.61594(12) 0.22338(14) 0.0240(5) Uani 1 1 d . . . . .
H15 H 0.2234 0.5768 0.2439 0.029 Uiso 1 1 calc R . . . .
C16 C 0.18634(14) 0.62444(11) 0.14509(14) 0.0198(5) Uani 1 1 d . . . . .
C17 C 0.49867(16) 0.38739(12) 0.34898(13) 0.0248(5) Uani 1 1 d . . . . .
C18 C 0.51573(19) 0.32481(13) 0.38126(15) 0.0348(7) Uani 1 1 d . . . . .
H18 H 0.4718 0.2957 0.3850 0.042 Uiso 1 1 calc R . . . .
C19 C 0.5986(2) 0.30637(15) 0.40772(18) 0.0478(9) Uani 1 1 d . . . . .
H19 H 0.6097 0.2647 0.4291 0.057 Uiso 1 1 calc R . . . .
C20 C 0.6641(2) 0.34859(18) 0.40284(19) 0.0527(10) Uani 1 1 d . . . . .
H20 H 0.7193 0.3354 0.4204 0.063 Uiso 1 1 calc R . . . .
C21 C 0.64838(19) 0.41069(17) 0.37189(18) 0.0442(8) Uani 1 1 d . . . . .
H21 H 0.6928 0.4395 0.3688 0.053 Uiso 1 1 calc R . . . .
C22 C 0.56596(16) 0.43017(14) 0.34526(15) 0.0307(6) Uani 1 1 d . . . . .
H22 H 0.5556 0.4722 0.3247 0.037 Uiso 1 1 calc R . . . .
C23 C 0.39906(14) 0.50050(11) 0.34032(13) 0.0203(5) Uani 1 1 d . . . . .
C24 C 0.41376(17) 0.51493(13) 0.41659(14) 0.0293(6) Uani 1 1 d . . . . .
H24 H 0.4146 0.4808 0.4510 0.035 Uiso 1 1 calc R . . . .
C25 C 0.42696(18) 0.57990(14) 0.44065(15) 0.0337(6) Uani 1 1 d . . . . .
H25 H 0.4360 0.5892 0.4912 0.040 Uiso 1 1 calc R . . . .
C26 C 0.42686(17) 0.63072(13) 0.39068(16) 0.0306(6) Uani 1 1 d . . . . .
H26 H 0.4358 0.6742 0.4074 0.037 Uiso 1 1 calc R . . . .
C27 C 0.41342(17) 0.61717(13) 0.31537(15) 0.0304(6) Uani 1 1 d . . . . .
H27 H 0.4141 0.6515 0.2814 0.037 Uiso 1 1 calc R . . . .
C28 C 0.39884(15) 0.55219(12) 0.29044(14) 0.0241(5) Uani 1 1 d . . . . .
H28 H 0.3888 0.5435 0.2397 0.029 Uiso 1 1 calc R . . . .
C29 C 0.32674(17) 0.37844(12) 0.37592(13) 0.0264(5) Uani 1 1 d . . . . .
H29A H 0.3636 0.3681 0.4222 0.032 Uiso 1 1 calc R . . . .
H29B H 0.2865 0.4115 0.3864 0.032 Uiso 1 1 calc R . . . .
C30 C 0.27946(17) 0.31596(12) 0.34638(13) 0.0255(5) Uani 1 1 d . . . . .
H30A H 0.2385 0.3040 0.3775 0.031 Uiso 1 1 calc R . . . .
H30B H 0.3185 0.2793 0.3462 0.031 Uiso 1 1 calc R . . . .
C31 C 0.17038(15) 0.25584(11) 0.22248(13) 0.0194(5) Uani 1 1 d . . . . .
C32 C 0.08798(16) 0.25682(12) 0.18403(14) 0.0250(5) Uani 1 1 d . . . . .
H32 H 0.0619 0.2973 0.1710 0.030 Uiso 1 1 calc R . . . .
C33 C 0.04411(16) 0.19829(13) 0.16487(15) 0.0280(6) Uani 1 1 d . . . . .
H33 H -0.0112 0.1998 0.1397 0.034 Uiso 1 1 calc R . . . .
C34 C 0.08232(17) 0.13811(13) 0.18305(16) 0.0309(6) Uani 1 1 d . . . . .
H34 H 0.0528 0.0989 0.1706 0.037 Uiso 1 1 calc R . . . .
C35 C 0.16454(18) 0.13601(12) 0.21977(16) 0.0327(6) Uani 1 1 d . . . . .
H35 H 0.1905 0.0952 0.2316 0.039 Uiso 1 1 calc R . . . .
C36 C 0.20879(17) 0.19414(12) 0.23913(15) 0.0284(6) Uani 1 1 d . . . . .
H36 H 0.2644 0.1921 0.2634 0.034 Uiso 1 1 calc R . . . .
C37 C 0.13656(15) 0.38344(11) 0.27227(14) 0.0222(5) Uani 1 1 d . . . . .
C38 C 0.11933(16) 0.44687(12) 0.24374(14) 0.0250(5) Uani 1 1 d . . . . .
H38 H 0.1545 0.4658 0.2140 0.030 Uiso 1 1 calc R . . . .
C39 C 0.05006(17) 0.48241(13) 0.25917(16) 0.0318(6) Uani 1 1 d . . . . .
H39 H 0.0387 0.5246 0.2392 0.038 Uiso 1 1 calc R . . . .
C40 C -0.00182(17) 0.45492(13) 0.30423(17) 0.0344(6) Uani 1 1 d . . . . .
H40 H -0.0488 0.4782 0.3137 0.041 Uiso 1 1 calc R . . . .
C41 C 0.01629(18) 0.39251(13) 0.33536(17) 0.0343(7) Uani 1 1 d . . . . .
H41 H -0.0173 0.3748 0.3673 0.041 Uiso 1 1 calc R . . . .
C42 C 0.08386(17) 0.35693(13) 0.31898(16) 0.0309(6) Uani 1 1 d . . . . .
H42 H 0.0948 0.3148 0.3391 0.037 Uiso 1 1 calc R . . . .
C43 C 0.53752(14) 0.36001(11) 0.12660(13) 0.0193(5) Uani 1 1 d . . . . .
C44 C 0.57434(15) 0.32590(11) 0.19007(14) 0.0233(5) Uani 1 1 d . . . . .
H44 H 0.5491 0.3269 0.2322 0.028 Uiso 1 1 calc R . . . .
C45 C 0.64838(16) 0.29043(12) 0.19087(16) 0.0287(6) Uani 1 1 d . . . . .
H45 H 0.6729 0.2682 0.2338 0.034 Uiso 1 1 calc R . . . .
C46 C 0.68589(16) 0.28788(13) 0.12843(16) 0.0306(6) Uani 1 1 d . . . . .
H46 H 0.7349 0.2633 0.1288 0.037 Uiso 1 1 calc R . . . .
C47 C 0.65028(16) 0.32196(14) 0.06556(16) 0.0326(6) Uani 1 1 d . . . . .
H47 H 0.6757 0.3207 0.0235 0.039 Uiso 1 1 calc R . . . .
C48 C 0.57717(16) 0.35796(13) 0.06448(15) 0.0279(6) Uani 1 1 d . . . . .
H48 H 0.5541 0.3811 0.0218 0.033 Uiso 1 1 calc R . . . .
C49 C 0.49115(15) 0.49430(11) 0.14026(13) 0.0215(5) Uani 1 1 d . . . . .
C50 C 0.44485(17) 0.55096(12) 0.11525(14) 0.0256(5) Uani 1 1 d . . . . .
H50 H 0.3909 0.5466 0.0879 0.031 Uiso 1 1 calc R . . . .
C51 C 0.4791(2) 0.61386(13) 0.13112(16) 0.0338(6) Uani 1 1 d . . . . .
H51 H 0.4474 0.6513 0.1149 0.041 Uiso 1 1 calc R . . . .
C52 C 0.5590(2) 0.62124(14) 0.17041(17) 0.0434(8) Uani 1 1 d . . . . .
H52 H 0.5812 0.6634 0.1814 0.052 Uiso 1 1 calc R . . . .
C53 C 0.6057(2) 0.56583(16) 0.19337(19) 0.0488(9) Uani 1 1 d . . . . .
H53 H 0.6602 0.5707 0.2195 0.059 Uiso 1 1 calc R . . . .
C54 C 0.57304(18) 0.50248(13) 0.17822(16) 0.0340(6) Uani 1 1 d . . . . .
H54 H 0.6060 0.4654 0.1935 0.041 Uiso 1 1 calc R . . . .
C55 C 0.39575(14) 0.41382(11) 0.02773(13) 0.0195(5) Uani 1 1 d . . . . .
H55A H 0.3534 0.4485 0.0189 0.023 Uiso 1 1 calc R . . . .
H55B H 0.4386 0.4228 -0.0025 0.023 Uiso 1 1 calc R . . . .
C56 C 0.35547(15) 0.34616(12) 0.00800(13) 0.0222(5) Uani 1 1 d . . . . .
H56A H 0.3988 0.3122 0.0126 0.027 Uiso 1 1 calc R . . . .
H56B H 0.3262 0.3465 -0.0430 0.027 Uiso 1 1 calc R . . . .
C57 C 0.17971(14) 0.35719(11) 0.01879(13) 0.0185(5) Uani 1 1 d . . . . .
C58 C 0.12291(14) 0.38977(11) 0.05517(14) 0.0206(5) Uani 1 1 d . . . . .
H58 H 0.1354 0.3952 0.1064 0.025 Uiso 1 1 calc R . . . .
C59 C 0.04739(15) 0.41454(12) 0.01637(15) 0.0261(5) Uani 1 1 d . . . . .
H59 H 0.0100 0.4366 0.0415 0.031 Uiso 1 1 calc R . . . .
C60 C 0.02835(16) 0.40622(13) -0.05927(15) 0.0295(6) Uani 1 1 d . . . . .
H60 H -0.0214 0.4236 -0.0855 0.035 Uiso 1 1 calc R . . . .
C61 C 0.08311(16) 0.37200(13) -0.09648(15) 0.0297(6) Uani 1 1 d . . . . .
H61 H 0.0692 0.3654 -0.1474 0.036 Uiso 1 1 calc R . . . .
C62 C 0.15862(16) 0.34758(12) -0.05794(14) 0.0250(5) Uani 1 1 d . . . . .
H62 H 0.1953 0.3248 -0.0832 0.030 Uiso 1 1 calc R . . . .
C63 C 0.27021(15) 0.23699(11) 0.06054(13) 0.0206(5) Uani 1 1 d . . . . .
C64 C 0.34220(17) 0.19726(12) 0.07643(14) 0.0257(5) Uani 1 1 d . . . . .
H64 H 0.3948 0.2170 0.0903 0.031 Uiso 1 1 calc R . . . .
C65 C 0.33597(19) 0.12872(13) 0.07165(15) 0.0331(6) Uani 1 1 d . . . . .
H65 H 0.3842 0.1027 0.0830 0.040 Uiso 1 1 calc R . . . .
C66 C 0.2587(2) 0.09882(13) 0.05023(16) 0.0368(7) Uani 1 1 d . . . . .
H66 H 0.2547 0.0528 0.0471 0.044 Uiso 1 1 calc R . . . .
C67 C 0.18707(19) 0.13753(13) 0.03344(15) 0.0332(6) Uani 1 1 d . . . . .
H67 H 0.1350 0.1173 0.0182 0.040 Uiso 1 1 calc R . . . .
C68 C 0.19195(16) 0.20630(12) 0.03908(14) 0.0245(5) Uani 1 1 d . . . . .
H68 H 0.1432 0.2319 0.0286 0.029 Uiso 1 1 calc R . . . .
Cl2 Cl 0.11316(8) 0.54438(7) 0.54629(7) 0.0887(4) Uani 1 1 d . . . . .
Cl3 Cl 0.21315(7) 0.55075(5) 0.42932(5) 0.0630(3) Uani 1 1 d . . . . .
C69 C 0.1112(2) 0.55335(18) 0.4516(2) 0.0567(9) Uani 1 1 d . . . . .
H69A H 0.0850 0.5954 0.4352 0.068 Uiso 1 1 calc R . . . .
H69B H 0.0775 0.5181 0.4253 0.068 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
Ru1 Cl1 2.4615(5) . ?
Ru1 P1 2.3795(6) . ?
Ru1 P2 2.3851(6) . ?
Ru1 P3 2.3709(6) . ?
Ru1 P4 2.3810(6) . ?
Ru1 C1 2.002(2) . ?
P1 C17 1.844(2) . ?
P1 C23 1.829(2) . ?
P1 C29 1.853(3) . ?
P2 C30 1.844(2) . ?
P2 C31 1.836(2) . ?
P2 C37 1.844(2) . ?
P3 C43 1.837(2) . ?
P3 C49 1.832(2) . ?
P3 C55 1.837(2) . ?
P4 C56 1.848(2) . ?
P4 C57 1.836(2) . ?
P4 C63 1.833(2) . ?
O1 N1 1.237(3) . ?
O2 N1 1.227(3) . ?
N1 C10 1.464(3) . ?
C1 C2 1.214(3) . ?
C2 C3 1.423(3) . ?
C3 C4 1.424(3) . ?
C3 C16 1.429(3) . ?
C4 C5 1.418(3) . ?
C4 C9 1.439(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.361(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.411(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.355(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.427(3) . ?
C9 C10 1.398(3) . ?
C10 C11 1.401(4) . ?
C11 C12 1.427(3) . ?
C11 C16 1.440(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.351(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.409(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.359(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.421(3) . ?
C17 C18 1.399(4) . ?
C17 C22 1.394(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.390(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.369(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.378(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.389(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.404(3) . ?
C23 C28 1.383(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.385(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.371(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.384(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.392(3) . ?
C28 H28 0.9300 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.521(3) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.392(3) . ?
C31 C36 1.398(3) . ?
C32 H32 0.9300 . ?
C32 C33 1.388(3) . ?
C33 H33 0.9300 . ?
C33 C34 1.374(4) . ?
C34 H34 0.9300 . ?
C34 C35 1.379(4) . ?
C35 H35 0.9300 . ?
C35 C36 1.384(4) . ?
C36 H36 0.9300 . ?
C37 C38 1.389(3) . ?
C37 C42 1.406(3) . ?
C38 H38 0.9300 . ?
C38 C39 1.393(3) . ?
C39 H39 0.9300 . ?
C39 C40 1.383(4) . ?
C40 H40 0.9300 . ?
C40 C41 1.390(4) . ?
C41 H41 0.9300 . ?
C41 C42 1.376(4) . ?
C42 H42 0.9300 . ?
C43 C44 1.391(3) . ?
C43 C48 1.394(3) . ?
C44 H44 0.9300 . ?
C44 C45 1.387(3) . ?
C45 H45 0.9300 . ?
C45 C46 1.379(4) . ?
C46 H46 0.9300 . ?
C46 C47 1.377(4) . ?
C47 H47 0.9300 . ?
C47 C48 1.379(4) . ?
C48 H48 0.9300 . ?
C49 C50 1.396(3) . ?
C49 C54 1.391(4) . ?
C50 H50 0.9300 . ?
C50 C51 1.392(3) . ?
C51 H51 0.9300 . ?
C51 C52 1.371(4) . ?
C52 H52 0.9300 . ?
C52 C53 1.371(5) . ?
C53 H53 0.9300 . ?
C53 C54 1.389(4) . ?
C54 H54 0.9300 . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C55 C56 1.525(3) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C57 C58 1.383(3) . ?
C57 C62 1.400(3) . ?
C58 H58 0.9300 . ?
C58 C59 1.392(3) . ?
C59 H59 0.9300 . ?
C59 C60 1.375(4) . ?
C60 H60 0.9300 . ?
C60 C61 1.384(4) . ?
C61 H61 0.9300 . ?
C61 C62 1.387(4) . ?
C62 H62 0.9300 . ?
C63 C64 1.397(3) . ?
C63 C68 1.398(3) . ?
C64 H64 0.9300 . ?
C64 C65 1.385(4) . ?
C65 H65 0.9300 . ?
C65 C66 1.378(4) . ?
C66 H66 0.9300 . ?
C66 C67 1.382(4) . ?
C67 H67 0.9300 . ?
C67 C68 1.390(3) . ?
C68 H68 0.9300 . ?
Cl2 C69 1.736(4) . ?
Cl3 C69 1.755(4) . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?

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 Ru1 Cl1 85.19(2) . . ?
P1 Ru1 P2 82.23(2) . . ?
P1 Ru1 P4 174.12(2) . . ?
P2 Ru1 Cl1 81.71(2) . . ?
P3 Ru1 Cl1 94.91(2) . . ?
P3 Ru1 P1 98.43(2) . . ?
P3 Ru1 P2 176.50(2) . . ?
P3 Ru1 P4 82.89(2) . . ?
P4 Ru1 Cl1 88.99(2) . . ?
P4 Ru1 P2 96.11(2) . . ?
C1 Ru1 Cl1 178.48(6) . . ?
C1 Ru1 P1 96.24(6) . . ?
C1 Ru1 P2 98.96(6) . . ?
C1 Ru1 P3 84.41(6) . . ?
C1 Ru1 P4 89.58(6) . . ?
C17 P1 Ru1 117.46(8) . . ?
C17 P1 C29 103.14(12) . . ?
C23 P1 Ru1 125.77(8) . . ?
C23 P1 C17 98.07(11) . . ?
C23 P1 C29 100.96(11) . . ?
C29 P1 Ru1 108.33(8) . . ?
C30 P2 Ru1 105.15(8) . . ?
C30 P2 C37 99.42(12) . . ?
C31 P2 Ru1 121.70(7) . . ?
C31 P2 C30 103.32(11) . . ?
C31 P2 C37 99.51(11) . . ?
C37 P2 Ru1 124.01(8) . . ?
C43 P3 Ru1 120.78(8) . . ?
C43 P3 C55 102.82(11) . . ?
C49 P3 Ru1 122.55(8) . . ?
C49 P3 C43 100.77(11) . . ?
C49 P3 C55 102.10(11) . . ?
C55 P3 Ru1 104.81(7) . . ?
C56 P4 Ru1 107.80(8) . . ?
C57 P4 Ru1 118.95(8) . . ?
C57 P4 C56 102.66(11) . . ?
C63 P4 Ru1 121.12(8) . . ?
C63 P4 C56 101.07(11) . . ?
C63 P4 C57 102.45(11) . . ?
O1 N1 C10 117.4(2) . . ?
O2 N1 O1 123.3(2) . . ?
O2 N1 C10 119.3(2) . . ?
C2 C1 Ru1 176.6(2) . . ?
C1 C2 C3 179.7(3) . . ?
C2 C3 C4 120.3(2) . . ?
C2 C3 C16 120.5(2) . . ?
C4 C3 C16 119.2(2) . . ?
C3 C4 C9 120.5(2) . . ?
C5 C4 C3 121.3(2) . . ?
C5 C4 C9 118.1(2) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 C4 121.9(2) . . ?
C6 C5 H5 119.0 . . ?
C5 C6 H6 120.1 . . ?
C5 C6 C7 119.8(3) . . ?
C7 C6 H6 120.1 . . ?
C6 C7 H7 119.6 . . ?
C8 C7 C6 120.8(2) . . ?
C8 C7 H7 119.6 . . ?
C7 C8 H8 119.3 . . ?
C7 C8 C9 121.3(2) . . ?
C9 C8 H8 119.3 . . ?
C8 C9 C4 118.1(2) . . ?
C10 C9 C4 117.9(2) . . ?
C10 C9 C8 123.9(2) . . ?
C9 C10 N1 117.5(2) . . ?
C9 C10 C11 124.0(2) . . ?
C11 C10 N1 118.5(2) . . ?
C10 C11 C12 124.0(2) . . ?
C10 C11 C16 117.6(2) . . ?
C12 C11 C16 118.4(2) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.9(2) . . ?
C13 C12 H12 119.6 . . ?
C12 C13 H13 119.4 . . ?
C12 C13 C14 121.2(2) . . ?
C14 C13 H13 119.4 . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.8(3) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 119.1 . . ?
C14 C15 C16 121.8(2) . . ?
C16 C15 H15 119.1 . . ?
C3 C16 C11 120.6(2) . . ?
C15 C16 C3 121.5(2) . . ?
C15 C16 C11 117.9(2) . . ?
C18 C17 P1 121.9(2) . . ?
C22 C17 P1 119.51(19) . . ?
C22 C17 C18 118.6(2) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.7(3) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 H19 119.5 . . ?
C20 C19 C18 121.0(3) . . ?
C20 C19 H19 119.5 . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 120.0(3) . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 120.1 . . ?
C20 C21 C22 119.9(3) . . ?
C22 C21 H21 120.1 . . ?
C17 C22 H22 119.6 . . ?
C21 C22 C17 120.8(3) . . ?
C21 C22 H22 119.6 . . ?
C24 C23 P1 119.35(18) . . ?
C28 C23 P1 121.72(18) . . ?
C28 C23 C24 118.7(2) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.1(2) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 119.7 . . ?
C26 C25 C24 120.7(2) . . ?
C26 C25 H25 119.7 . . ?
C25 C26 H26 120.1 . . ?
C25 C26 C27 119.9(2) . . ?
C27 C26 H26 120.1 . . ?
C26 C27 H27 120.0 . . ?
C26 C27 C28 120.0(2) . . ?
C28 C27 H27 120.0 . . ?
C23 C28 C27 120.6(2) . . ?
C23 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
P1 C29 H29A 109.1 . . ?
P1 C29 H29B 109.1 . . ?
H29A C29 H29B 107.8 . . ?
C30 C29 P1 112.68(17) . . ?
C30 C29 H29A 109.1 . . ?
C30 C29 H29B 109.1 . . ?
P2 C30 H30A 110.2 . . ?
P2 C30 H30B 110.2 . . ?
C29 C30 P2 107.52(16) . . ?
C29 C30 H30A 110.2 . . ?
C29 C30 H30B 110.2 . . ?
H30A C30 H30B 108.5 . . ?
C32 C31 P2 120.47(17) . . ?
C32 C31 C36 118.1(2) . . ?
C36 C31 P2 121.44(18) . . ?
C31 C32 H32 119.5 . . ?
C33 C32 C31 121.1(2) . . ?
C33 C32 H32 119.5 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.0(2) . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 120.1 . . ?
C33 C34 C35 119.9(2) . . ?
C35 C34 H34 120.1 . . ?
C34 C35 H35 119.7 . . ?
C34 C35 C36 120.5(2) . . ?
C36 C35 H35 119.7 . . ?
C31 C36 H36 119.8 . . ?
C35 C36 C31 120.4(2) . . ?
C35 C36 H36 119.8 . . ?
C38 C37 P2 122.19(18) . . ?
C38 C37 C42 118.3(2) . . ?
C42 C37 P2 119.51(19) . . ?
C37 C38 H38 119.6 . . ?
C37 C38 C39 120.8(2) . . ?
C39 C38 H38 119.6 . . ?
C38 C39 H39 120.0 . . ?
C40 C39 C38 119.9(2) . . ?
C40 C39 H39 120.0 . . ?
C39 C40 H40 120.0 . . ?
C39 C40 C41 120.0(2) . . ?
C41 C40 H40 120.0 . . ?
C40 C41 H41 120.0 . . ?
C42 C41 C40 120.0(2) . . ?
C42 C41 H41 120.0 . . ?
C37 C42 H42 119.5 . . ?
C41 C42 C37 120.9(2) . . ?
C41 C42 H42 119.5 . . ?
C44 C43 P3 121.04(18) . . ?
C44 C43 C48 118.4(2) . . ?
C48 C43 P3 120.41(19) . . ?
C43 C44 H44 119.8 . . ?
C45 C44 C43 120.5(2) . . ?
C45 C44 H44 119.8 . . ?
C44 C45 H45 119.8 . . ?
C46 C45 C44 120.4(3) . . ?
C46 C45 H45 119.8 . . ?
C45 C46 H46 120.2 . . ?
C47 C46 C45 119.6(2) . . ?
C47 C46 H46 120.2 . . ?
C46 C47 H47 119.8 . . ?
C46 C47 C48 120.5(3) . . ?
C48 C47 H47 119.8 . . ?
C43 C48 H48 119.6 . . ?
C47 C48 C43 120.7(3) . . ?
C47 C48 H48 119.6 . . ?
C50 C49 P3 120.54(18) . . ?
C54 C49 P3 121.09(19) . . ?
C54 C49 C50 118.3(2) . . ?
C49 C50 H50 119.8 . . ?
C51 C50 C49 120.3(3) . . ?
C51 C50 H50 119.8 . . ?
C50 C51 H51 119.6 . . ?
C52 C51 C50 120.7(3) . . ?
C52 C51 H51 119.6 . . ?
C51 C52 H52 120.3 . . ?
C51 C52 C53 119.3(3) . . ?
C53 C52 H52 120.3 . . ?
C52 C53 H53 119.5 . . ?
C52 C53 C54 121.1(3) . . ?
C54 C53 H53 119.5 . . ?
C49 C54 H54 119.9 . . ?
C53 C54 C49 120.2(3) . . ?
C53 C54 H54 119.9 . . ?
P3 C55 H55A 110.2 . . ?
P3 C55 H55B 110.2 . . ?
H55A C55 H55B 108.5 . . ?
C56 C55 P3 107.51(16) . . ?
C56 C55 H55A 110.2 . . ?
C56 C55 H55B 110.2 . . ?
P4 C56 H56A 109.8 . . ?
P4 C56 H56B 109.8 . . ?
C55 C56 P4 109.41(16) . . ?
C55 C56 H56A 109.8 . . ?
C55 C56 H56B 109.8 . . ?
H56A C56 H56B 108.2 . . ?
C58 C57 P4 119.99(18) . . ?
C58 C57 C62 118.6(2) . . ?
C62 C57 P4 121.37(18) . . ?
C57 C58 H58 119.5 . . ?
C57 C58 C59 121.1(2) . . ?
C59 C58 H58 119.5 . . ?
C58 C59 H59 120.1 . . ?
C60 C59 C58 119.7(2) . . ?
C60 C59 H59 120.1 . . ?
C59 C60 H60 119.9 . . ?
C59 C60 C61 120.2(2) . . ?
C61 C60 H60 119.9 . . ?
C60 C61 H61 119.9 . . ?
C60 C61 C62 120.2(2) . . ?
C62 C61 H61 119.9 . . ?
C57 C62 H62 119.9 . . ?
C61 C62 C57 120.2(2) . . ?
C61 C62 H62 119.9 . . ?
C64 C63 P4 119.40(18) . . ?
C64 C63 C68 118.8(2) . . ?
C68 C63 P4 121.81(18) . . ?
C63 C64 H64 119.7 . . ?
C65 C64 C63 120.6(3) . . ?
C65 C64 H64 119.7 . . ?
C64 C65 H65 119.8 . . ?
C66 C65 C64 120.4(3) . . ?
C66 C65 H65 119.8 . . ?
C65 C66 H66 120.2 . . ?
C65 C66 C67 119.7(2) . . ?
C67 C66 H66 120.2 . . ?
C66 C67 H67 119.6 . . ?
C66 C67 C68 120.7(3) . . ?
C68 C67 H67 119.6 . . ?
C63 C68 H68 120.1 . . ?
C67 C68 C63 119.9(2) . . ?
C67 C68 H68 120.1 . . ?
Cl2 C69 Cl3 111.6(2) . . ?
Cl2 C69 H69A 109.3 . . ?
Cl2 C69 H69B 109.3 . . ?
Cl3 C69 H69A 109.3 . . ?
Cl3 C69 H69B 109.3 . . ?
H69A C69 H69B 108.0 . . ?

_shelx_SHELXL_version_number     2014/7
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-11 -25 2 0.0897 -11.2038 -24.6638 1.5409 0.6487 0.1205 0.7514
-13 -22 -3 0.0921 -13.4284 -22.0604 -2.8249 0.4614 0.0858 0.8830
9 26 -5 0.0528 8.8333 25.8408 -5.1984 -0.7810 -0.1450 -0.6074
-1 -24 14 0.1063 -1.1101 -24.0629 13.6187 0.9755 0.1809 0.1251
-22 -3 2 0.0715 -22.4571 -3.1547 2.1178 -0.1137 0.6122 0.7825
-19 8 15 0.0577 -19.2498 8.3245 14.8667 -0.1785 0.9624 0.2049
21 7 2 0.0764 21.3241 6.5952 2.2490 0.0815 -0.4385 -0.8950
16 -12 -18 0.0810 15.9004 -11.6108 -17.8831 0.1822 -0.9828 0.0307
-10 -24 -6 0.0734 -9.6463 -24.0379 -6.2526 0.4970 -0.1196 0.8595
10 -23 9 0.0732 10.0965 -22.5391 8.5831 0.9571 -0.2297 -0.1767
3 28 1 0.0665 3.4690 27.9496 1.4234 -0.7766 0.1866 -0.6017
1 -27 -9 0.0817 0.5342 -26.5027 -9.1742 0.6282 -0.4820 0.6108
-16 19 0 0.0513 -16.4557 19.1810 -0.1914 -0.7648 0.5868 0.2658
0 26 10 0.0712 0.4772 26.2656 9.5200 -0.6031 0.4628 -0.6497
17 -18 1 0.0618 17.2389 -17.8141 1.0093 0.7481 -0.5740 -0.3330
-16 -19 -4 0.0837 -15.5027 -19.3624 -3.6184 0.3417 0.1419 0.9290
15 21 0 0.0410 14.8073 21.1983 0.3473 -0.4678 -0.1941 -0.8622
-5 -21 17 0.1013 -4.8625 -21.4939 16.5916 0.9136 0.3786 0.1482

_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_GM371
_database_code_depnum_ccdc_archive 'CCDC 1452969'
_audit_update_record             
;
2016-02-11 deposited with the CCDC.
2018-02-16 downloaded from the CCDC.
;
_audit_creation_date             2016-01-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H9 N O2'
_chemical_formula_sum            'C16 H9 N O2'
_chemical_formula_weight         247.24
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C14 H9 N1 O2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   3.86591(12)
_cell_length_b                   16.1913(5)
_cell_length_c                   9.0929(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.696(3)
_cell_angle_gamma                90
_cell_volume                     559.27(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1506
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.0850
_cell_measurement_theta_min      4.9500
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.796
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.907
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             256
_exptl_crystal_size_max          0.2774
_exptl_crystal_size_mid          0.0892
_exptl_crystal_size_min          0.0315
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0111
_diffrn_reflns_av_unetI/netI     0.0165
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2219
_diffrn_reflns_point_group_measured_fraction_full 0.720
_diffrn_reflns_point_group_measured_fraction_max 0.707
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.220
_diffrn_reflns_theta_min         4.950
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1297
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    4.00   42.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0254  -19.0000  -60.0000 38

#__ type_ start__ end____ width___ exp.time_
  2 omega   36.00   99.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0254   57.0000  150.0000 63

#__ type_ start__ end____ width___ exp.time_
  3 omega    1.00   60.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0254  -99.0000 -120.0000 59

#__ type_ start__ end____ width___ exp.time_
  4 omega   30.00   97.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0254   57.0000  -30.0000 67

#__ type_ start__ end____ width___ exp.time_
  5 omega   41.00   68.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  150.0000 27

#__ type_ start__ end____ width___ exp.time_
  6 omega   45.00   72.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   30.0000 27

#__ type_ start__ end____ width___ exp.time_
  7 omega   48.00   96.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  150.0000 48

#__ type_ start__ end____ width___ exp.time_
  8 omega  113.00  139.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  178.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
  9 omega   45.00   72.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -150.0000 27

#__ type_ start__ end____ width___ exp.time_
 10 omega   59.00  104.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  178.0000 -150.0000 45

#__ type_ start__ end____ width___ exp.time_
 11 omega   48.00   77.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -180.0000 29

#__ type_ start__ end____ width___ exp.time_
 12 omega   48.00   77.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -95.0000  120.0000 29

#__ type_ start__ end____ width___ exp.time_
 13 omega   84.00  110.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -95.0000  120.0000 26

#__ type_ start__ end____ width___ exp.time_
 14 omega  100.00  164.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000 -150.0000 64

#__ type_ start__ end____ width___ exp.time_
 15 omega  106.00  164.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000   90.0000 58

#__ type_ start__ end____ width___ exp.time_
 16 omega   42.00   94.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  -30.0000 52

#__ type_ start__ end____ width___ exp.time_
 17 omega   48.00   73.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000   90.0000 25

#__ type_ start__ end____ width___ exp.time_
 18 omega  117.00  148.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  178.0000 -150.0000 31

#__ type_ start__ end____ width___ exp.time_
 19 omega   56.00   87.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -90.0000 31

#__ type_ start__ end____ width___ exp.time_
 20 omega   64.00   98.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000    0.0000 34
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.1536669000
_diffrn_orient_matrix_UB_12      0.0816924000
_diffrn_orient_matrix_UB_13      0.0707318000
_diffrn_orient_matrix_UB_21      0.0093652000
_diffrn_orient_matrix_UB_22      0.0346035000
_diffrn_orient_matrix_UB_23      -0.1570893000
_diffrn_orient_matrix_UB_31      -0.3750794000
_diffrn_orient_matrix_UB_32      0.0342892000
_diffrn_orient_matrix_UB_33      -0.0097324000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.369
_reflns_Friedel_fraction_full    0.422
_reflns_Friedel_fraction_max     0.395
_reflns_number_gt                1534
_reflns_number_total             1556
_reflns_odcompleteness_completeness 99.62
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.191
_refine_diff_density_min         -0.232
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details 
;
 Flack x determined using 406 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.04(12)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         1556
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.0305
_refine_ls_restrained_S_all      1.078
_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)+(0.0644P)²+0.0207P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0834
_refine_ls_wR_factor_ref         0.0841
_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:
 C3(H3), C8(H8), C11(H11), C12(H12), C13(H13), C14(H14), C15(H15), C16(H16)
2.b :
 C19(H19)
;
_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
C1 C 0.2404(4) 0.41024(11) 0.5174(2) 0.0203(4) Uani 1 1 d . . . . .
C2 C 0.5530(5) 0.50808(12) 0.7029(2) 0.0204(4) Uani 1 1 d . . . . .
C3 C -0.0755(5) 0.31482(13) 0.3345(2) 0.0259(4) Uani 1 1 d . . . . .
H3 H -0.1667 0.3011 0.2356 0.031 Uiso 1 1 calc R . . . .
C4 C 0.5165(5) 0.45242(11) 0.8222(2) 0.0207(4) Uani 1 1 d . . . . .
C5 C 0.2086(5) 0.35310(11) 0.6347(2) 0.0198(4) Uani 1 1 d . . . . .
N6 N 0.3463(4) 0.31469(11) 0.90088(17) 0.0238(3) Uani 1 1 d . . . . .
C7 C 0.4518(5) 0.54293(12) 0.4359(2) 0.0235(4) Uani 1 1 d . . . . .
C8 C 0.8589(5) 0.60564(14) 0.8845(2) 0.0292(4) Uani 1 1 d . . . . .
H8 H 0.9730 0.6559 0.9065 0.035 Uiso 1 1 calc R . . . .
C9 C 0.3539(5) 0.37622(11) 0.7821(2) 0.0203(4) Uani 1 1 d . . . . .
C10 C 0.4161(5) 0.48605(12) 0.5531(2) 0.0210(4) Uani 1 1 d . . . . .
C11 C 0.8194(5) 0.55119(14) 1.0020(2) 0.0291(4) Uani 1 1 d . . . . .
H11 H 0.9070 0.5663 1.1005 0.035 Uiso 1 1 calc R . . . .
C12 C -0.1164(5) 0.25942(12) 0.4513(2) 0.0251(4) Uani 1 1 d . . . . .
H12 H -0.2388 0.2102 0.4283 0.030 Uiso 1 1 calc R . . . .
C13 C 0.0961(5) 0.38783(12) 0.3664(2) 0.0237(4) Uani 1 1 d . . . . .
H13 H 0.1199 0.4236 0.2890 0.028 Uiso 1 1 calc R . . . .
C14 C 0.0220(5) 0.27764(12) 0.5969(2) 0.0231(4) Uani 1 1 d . . . . .
H14 H -0.0054 0.2406 0.6721 0.028 Uiso 1 1 calc R . . . .
C15 C 0.7313(5) 0.58496(12) 0.7398(2) 0.0245(4) Uani 1 1 d . . . . .
H15 H 0.7600 0.6212 0.6637 0.029 Uiso 1 1 calc R . . . .
C16 C 0.6551(5) 0.47694(13) 0.9732(2) 0.0255(4) Uani 1 1 d . . . . .
H16 H 0.6328 0.4419 1.0519 0.031 Uiso 1 1 calc R . . . .
O17 O 0.2026(4) 0.33273(11) 1.00554(15) 0.0356(4) Uani 1 1 d . . . . .
O18 O 0.4932(4) 0.24844(10) 0.89002(16) 0.0340(4) Uani 1 1 d . . . . .
C19 C 0.4834(5) 0.59131(14) 0.3409(2) 0.0291(4) Uani 1 1 d . . . . .
H19 H 0.5081 0.6292 0.2666 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
C1 C5 1.434(2) . ?
C1 C10 1.411(3) . ?
C1 C13 1.429(2) . ?
C2 C4 1.437(2) . ?
C2 C10 1.413(2) . ?
C2 C15 1.432(3) . ?
C3 H3 0.9300 . ?
C3 C12 1.421(3) . ?
C3 C13 1.360(3) . ?
C4 C9 1.402(3) . ?
C4 C16 1.434(2) . ?
C5 C9 1.405(2) . ?
C5 C14 1.428(3) . ?
N6 C9 1.473(2) . ?
N6 O17 1.223(2) . ?
N6 O18 1.226(2) . ?
C7 C10 1.434(3) . ?
C7 C19 1.189(3) . ?
C8 H8 0.9300 . ?
C8 C11 1.415(3) . ?
C8 C15 1.358(3) . ?
C11 H11 0.9300 . ?
C11 C16 1.362(3) . ?
C12 H12 0.9300 . ?
C12 C14 1.365(3) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C19 H19 0.9300 . ?

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
C10 C1 C5 119.60(15) . . ?
C10 C1 C13 121.80(17) . . ?
C13 C1 C5 118.59(16) . . ?
C10 C2 C4 119.87(17) . . ?
C10 C2 C15 121.56(17) . . ?
C15 C2 C4 118.57(15) . . ?
C12 C3 H3 119.8 . . ?
C13 C3 H3 119.8 . . ?
C13 C3 C12 120.44(16) . . ?
C9 C4 C2 117.23(15) . . ?
C9 C4 C16 124.23(17) . . ?
C16 C4 C2 118.52(17) . . ?
C9 C5 C1 117.62(17) . . ?
C9 C5 C14 123.50(17) . . ?
C14 C5 C1 118.84(15) . . ?
O17 N6 C9 118.85(16) . . ?
O17 N6 O18 123.75(17) . . ?
O18 N6 C9 117.38(15) . . ?
C19 C7 C10 178.6(2) . . ?
C11 C8 H8 119.8 . . ?
C15 C8 H8 119.8 . . ?
C15 C8 C11 120.4(2) . . ?
C4 C9 C5 124.28(16) . . ?
C4 C9 N6 118.25(15) . . ?
C5 C9 N6 117.42(16) . . ?
C1 C10 C2 121.30(17) . . ?
C1 C10 C7 119.75(16) . . ?
C2 C10 C7 118.94(17) . . ?
C8 C11 H11 119.5 . . ?
C16 C11 C8 121.09(18) . . ?
C16 C11 H11 119.5 . . ?
C3 C12 H12 119.7 . . ?
C14 C12 C3 120.70(18) . . ?
C14 C12 H12 119.7 . . ?
C1 C13 H13 119.6 . . ?
C3 C13 C1 120.89(17) . . ?
C3 C13 H13 119.6 . . ?
C5 C14 H14 119.7 . . ?
C12 C14 C5 120.51(17) . . ?
C12 C14 H14 119.7 . . ?
C2 C15 H15 119.5 . . ?
C8 C15 C2 120.93(19) . . ?
C8 C15 H15 119.5 . . ?
C4 C16 H16 119.8 . . ?
C11 C16 C4 120.44(18) . . ?
C11 C16 H16 119.8 . . ?
C7 C19 H19 180.0 . . ?

_shelx_SHELXL_version_number     2014/7
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-2 -1 1 0.1307 -2.4972 -0.8271 0.7158 -0.4007 -0.1644 0.9013
0 11 0 0.0517 -0.1003 10.5053 0.0615 0.8471 0.3529 0.3972
2 8 0 0.0565 1.5374 8.2961 -0.4165 0.8845 0.3669 -0.2881
0 -11 0 0.0377 0.0058 -10.5134 -0.0344 -0.8604 -0.3583 -0.3623
0 2 6 0.0140 0.0548 1.9312 5.6707 0.5673 -0.8235 -0.0095
0 -2 -6 0.0175 -0.0548 -1.9312 -5.6707 -0.5673 0.8235 0.0095
0 4 -5 0.0161 -0.0662 3.8166 -5.3699 -0.0782 0.9750 0.2080
0 -4 5 0.0178 0.0156 -3.7508 5.4081 0.0785 -0.9792 -0.1871

_olex2_submission_special_instructions 'No special instructions were received'



#=== END



####################################################################### 
# 
# 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_GM403
_database_code_depnum_ccdc_archive 'CCDC 1452959'
_audit_update_record             
;
2016-02-11 deposited with the CCDC.
2018-02-16 downloaded from the CCDC.
;
_audit_creation_date             2016-01-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C62 H50 Cl N O2 P4 Ru'
_chemical_formula_sum            'C62 H50 Cl N O2 P4 Ru'
_chemical_formula_weight         1101.43
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C30 H20 N1 O2 Cl1 Ru1 P4'
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'
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      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+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   16.49656(16)
_cell_length_b                   16.69422(14)
_cell_length_c                   18.18356(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5007.70(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    55654
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      29.3220
_cell_measurement_theta_min      1.7010
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.542
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_correction_T_min  0.972
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2264
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.2606
_exptl_crystal_size_min          0.2332
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_unetI/netI     0.0240
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            111509
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.928
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.706
_diffrn_reflns_theta_min         1.667
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3744
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -20.00   30.00   1.0000   11.6650
omega____ theta____ kappa____ phi______ frames
    -      -13.6928  -99.0000  -90.0000 50

#__ type_ start__ end____ width___ exp.time_
  2 omega  -19.00   92.00   1.0000   11.6650
omega____ theta____ kappa____ phi______ frames
    -       13.9272   57.0000  150.0000 111

#__ type_ start__ end____ width___ exp.time_
  3 omega  -18.00   93.00   1.0000   11.6650
omega____ theta____ kappa____ phi______ frames
    -       13.9272   37.0000  -60.0000 111

#__ type_ start__ end____ width___ exp.time_
  4 omega  -64.00   46.00   1.0000   11.6650
omega____ theta____ kappa____ phi______ frames
    -       13.9272  -57.0000    0.0000 110

#__ type_ start__ end____ width___ exp.time_
  5 omega  -74.00   -8.00   1.0000   11.6650
omega____ theta____ kappa____ phi______ frames
    -      -13.6928  126.0000   34.6679 66

#__ type_ start__ end____ width___ exp.time_
  6 omega -105.00  -34.00   1.0000   11.6650
omega____ theta____ kappa____ phi______ frames
    -      -13.6928  178.0000    0.0000 71

#__ type_ start__ end____ width___ exp.time_
  7 omega  -20.00   30.00   1.0000   11.6650
omega____ theta____ kappa____ phi______ frames
    -      -13.6928  -99.0000  -30.0000 50

#__ type_ start__ end____ width___ exp.time_
  8 omega   34.00  105.00   1.0000   11.6650
omega____ theta____ kappa____ phi______ frames
    -       13.9272 -178.0000   30.0000 71

#__ type_ start__ end____ width___ exp.time_
  9 omega  -19.00   92.00   1.0000   11.6650
omega____ theta____ kappa____ phi______ frames
    -       13.9272   57.0000   30.0000 111

#__ type_ start__ end____ width___ exp.time_
 10 omega  -64.00   46.00   1.0000   11.6650
omega____ theta____ kappa____ phi______ frames
    -       13.9272  -57.0000 -180.0000 110
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0230290000
_diffrn_orient_matrix_UB_12      -0.0357186000
_diffrn_orient_matrix_UB_13      0.0030882000
_diffrn_orient_matrix_UB_21      -0.0353040000
_diffrn_orient_matrix_UB_22      0.0210990000
_diffrn_orient_matrix_UB_23      -0.0109991000
_diffrn_orient_matrix_UB_31      0.0085256000
_diffrn_orient_matrix_UB_32      -0.0091734000
_diffrn_orient_matrix_UB_33      -0.0372908000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.784
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.898
_reflns_number_gt                12309
_reflns_number_total             13207
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.725
_refine_diff_density_min         -0.506
_refine_diff_density_rms         0.079
_refine_ls_abs_structure_details 
;
 Flack x determined using 5227 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.038(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     640
_refine_ls_number_reflns         13207
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0295
_refine_ls_restrained_S_all      1.071
_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)+(0.0257P)²+4.6178P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0664
_refine_ls_wR_factor_ref         0.0705
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C25(H25,HJ), C50(HX,HY)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H), C5(HA), C8(HB), C9(HC), C10(HD), C11(HE), C14(H14), C15(H15), C16(H16),
  C17(H17), C18(H18), C20(H20), C21(HF), C22(HG), C23(HH), C24(HI), C27(HK),
 C28(HL), C29(HM), C30(HN), C31(HO), C33(H33), C34(H34), C35(H35), C36(H36),
 C37(H37), C39(H39), C40(H40), C41(HP), C42(HQ), C43(HR), C45(HS), C46(HT),
 C47(HU), C48(HV), C49(HW), C52(HZ), C53(H0AA), C54(H1AA), C55(H2AA), C56(H3AA),
  C58(H4AA), C59(H5AA), C60(H6AA), C61(H7AA), C62(H8AA)
;
_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 0.50368(2) 0.84079(2) 0.49445(2) 0.01320(5) Uani 1 1 d . . . . .
Cl1 Cl 0.39013(4) 0.74107(4) 0.48897(4) 0.01892(14) Uani 1 1 d . . . . .
P1 P 0.59362(5) 0.75815(5) 0.55841(4) 0.01522(15) Uani 1 1 d . . . . .
P2 P 0.59592(5) 0.78242(4) 0.41076(4) 0.01529(15) Uani 1 1 d . . . . .
P3 P 0.42199(5) 0.91183(5) 0.57829(4) 0.01610(16) Uani 1 1 d . . . . .
P4 P 0.41321(5) 0.92250(5) 0.42972(4) 0.01575(15) Uani 1 1 d . . . . .
O1 O 0.99524(19) 1.12331(18) 0.56361(17) 0.0439(7) Uani 1 1 d . . . . .
O2 O 0.95897(19) 1.18897(19) 0.46569(18) 0.0476(8) Uani 1 1 d . . . . .
N1 N 0.94520(18) 1.14007(19) 0.51559(19) 0.0335(7) Uani 1 1 d . . . . .
C1 C 0.59167(17) 0.92103(16) 0.50528(16) 0.0168(5) Uani 1 1 d . . . . .
C2 C 0.6496(2) 0.9654(2) 0.51420(18) 0.0224(6) Uani 1 1 d . . . . .
C3 C 0.7229(2) 1.0114(2) 0.51838(18) 0.0227(7) Uani 1 1 d . . . . .
C4 C 0.7976(2) 0.9751(2) 0.52902(18) 0.0258(7) Uani 1 1 d . . . . .
H H 0.7994 0.9200 0.5366 0.031 Uiso 1 1 calc R . . . .
C5 C 0.8704(2) 1.0185(2) 0.52881(19) 0.0246(7) Uani 1 1 d . . . . .
HA H 0.9196 0.9927 0.5369 0.030 Uiso 1 1 calc R . . . .
C6 C 0.8679(2) 1.0993(2) 0.51658(19) 0.0262(7) Uani 1 1 d . . . . .
C7 C 0.79341(19) 1.14320(18) 0.50554(18) 0.0222(6) Uani 1 1 d . . . . .
C8 C 0.7897(2) 1.2267(2) 0.4964(2) 0.0313(7) Uani 1 1 d . . . . .
HB H 0.8374 1.2563 0.4939 0.038 Uiso 1 1 calc R . . . .
C9 C 0.7166(2) 1.2647(2) 0.4912(3) 0.0375(9) Uani 1 1 d . . . . .
HC H 0.7145 1.3199 0.4850 0.045 Uiso 1 1 calc R . . . .
C10 C 0.6434(2) 1.2189(2) 0.4955(3) 0.0359(8) Uani 1 1 d . . . . .
HD H 0.5936 1.2449 0.4927 0.043 Uiso 1 1 calc R . . . .
C11 C 0.6456(2) 1.1382(2) 0.5036(2) 0.0303(7) Uani 1 1 d . . . . .
HE H 0.5974 1.1094 0.5055 0.036 Uiso 1 1 calc R . . . .
C12 C 0.72156(19) 1.09665(19) 0.50905(18) 0.0229(6) Uani 1 1 d . . . . .
C13 C 0.57049(19) 0.65191(19) 0.57480(16) 0.0190(6) Uani 1 1 d . . . . .
C14 C 0.5998(2) 0.5919(2) 0.52924(19) 0.0253(7) Uani 1 1 d . . . . .
H14 H 0.6318 0.6052 0.4889 0.030 Uiso 1 1 calc R . . . .
C15 C 0.5818(2) 0.5113(2) 0.5435(2) 0.0316(8) Uani 1 1 d . . . . .
H15 H 0.6016 0.4715 0.5125 0.038 Uiso 1 1 calc R . . . .
C16 C 0.5350(3) 0.4913(2) 0.6030(2) 0.0376(9) Uani 1 1 d . . . . .
H16 H 0.5239 0.4378 0.6131 0.045 Uiso 1 1 calc R . . . .
C17 C 0.5047(3) 0.5504(2) 0.6478(2) 0.0402(9) Uani 1 1 d . . . . .
H17 H 0.4725 0.5366 0.6878 0.048 Uiso 1 1 calc R . . . .
C18 C 0.5217(2) 0.6305(2) 0.6341(2) 0.0306(8) Uani 1 1 d . . . . .
H18 H 0.5003 0.6699 0.6645 0.037 Uiso 1 1 calc R . . . .
C19 C 0.6426(2) 0.79162(19) 0.64315(17) 0.0179(6) Uani 1 1 d . . . . .
C20 C 0.5938(2) 0.8113(2) 0.70321(18) 0.0234(7) Uani 1 1 d . . . . .
H20 H 0.5378 0.8068 0.6995 0.028 Uiso 1 1 calc R . . . .
C21 C 0.6288(2) 0.8376(2) 0.76854(18) 0.0278(7) Uani 1 1 d . . . . .
HF H 0.5961 0.8493 0.8089 0.033 Uiso 1 1 calc R . . . .
C22 C 0.7117(2) 0.8463(2) 0.77357(19) 0.0290(7) Uani 1 1 d . . . . .
HG H 0.7350 0.8640 0.8172 0.035 Uiso 1 1 calc R . . . .
C23 C 0.7602(2) 0.8288(2) 0.7136(2) 0.0270(7) Uani 1 1 d . . . . .
HH H 0.8160 0.8359 0.7169 0.032 Uiso 1 1 calc R . . . .
C24 C 0.7267(2) 0.80059(19) 0.64872(18) 0.0211(6) Uani 1 1 d . . . . .
HI H 0.7599 0.7877 0.6091 0.025 Uiso 1 1 calc R . . . .
C25 C 0.66966(17) 0.75812(18) 0.48424(16) 0.0176(6) Uani 1 1 d . . . . .
H25 H 0.6951 0.7062 0.4775 0.021 Uiso 1 1 calc R . . . .
HJ H 0.7106 0.7993 0.4905 0.021 Uiso 1 1 calc R . . . .
C26 C 0.64924(19) 0.8414(2) 0.34106(16) 0.0184(6) Uani 1 1 d . . . . .
C27 C 0.7129(2) 0.8932(2) 0.35845(19) 0.0243(7) Uani 1 1 d . . . . .
HK H 0.7337 0.8939 0.4060 0.029 Uiso 1 1 calc R . . . .
C28 C 0.7453(2) 0.9439(2) 0.3053(2) 0.0318(8) Uani 1 1 d . . . . .
HL H 0.7874 0.9784 0.3175 0.038 Uiso 1 1 calc R . . . .
C29 C 0.7151(3) 0.9430(2) 0.2343(2) 0.0353(9) Uani 1 1 d . . . . .
HM H 0.7361 0.9776 0.1991 0.042 Uiso 1 1 calc R . . . .
C30 C 0.6540(3) 0.8906(3) 0.2161(2) 0.0350(9) Uani 1 1 d . . . . .
HN H 0.6341 0.8894 0.1683 0.042 Uiso 1 1 calc R . . . .
C31 C 0.6217(2) 0.8394(2) 0.26898(18) 0.0258(7) Uani 1 1 d . . . . .
HO H 0.5812 0.8034 0.2558 0.031 Uiso 1 1 calc R . . . .
C32 C 0.5777(2) 0.68730(18) 0.36411(17) 0.0190(6) Uani 1 1 d . . . . .
C33 C 0.6421(2) 0.6397(2) 0.34029(19) 0.0255(7) Uani 1 1 d . . . . .
H33 H 0.6950 0.6588 0.3433 0.031 Uiso 1 1 calc R . . . .
C34 C 0.6273(2) 0.5636(2) 0.3121(2) 0.0308(8) Uani 1 1 d . . . . .
H34 H 0.6702 0.5320 0.2961 0.037 Uiso 1 1 calc R . . . .
C35 C 0.5488(3) 0.5350(2) 0.3077(2) 0.0308(8) Uani 1 1 d . . . . .
H35 H 0.5392 0.4834 0.2907 0.037 Uiso 1 1 calc R . . . .
C36 C 0.4846(2) 0.5829(2) 0.32865(18) 0.0286(8) Uani 1 1 d . . . . .
H36 H 0.4318 0.5641 0.3239 0.034 Uiso 1 1 calc R . . . .
C37 C 0.4987(2) 0.65919(19) 0.35684(15) 0.0218(6) Uani 1 1 d . . . . .
H37 H 0.4553 0.6914 0.3708 0.026 Uiso 1 1 calc R . . . .
C38 C 0.3740(2) 0.8714(2) 0.66171(17) 0.0190(6) Uani 1 1 d . . . . .
C39 C 0.3617(2) 0.7889(2) 0.66815(19) 0.0219(7) Uani 1 1 d . . . . .
H39 H 0.3752 0.7553 0.6293 0.026 Uiso 1 1 calc R . . . .
C40 C 0.3296(2) 0.7569(2) 0.73218(19) 0.0256(7) Uani 1 1 d . . . . .
H40 H 0.3210 0.7020 0.7357 0.031 Uiso 1 1 calc R . . . .
C41 C 0.3103(2) 0.8059(2) 0.7908(2) 0.0303(8) Uani 1 1 d . . . . .
HP H 0.2895 0.7841 0.8340 0.036 Uiso 1 1 calc R . . . .
C42 C 0.3220(3) 0.8874(2) 0.7849(2) 0.0346(9) Uani 1 1 d . . . . .
HQ H 0.3086 0.9207 0.8241 0.042 Uiso 1 1 calc R . . . .
C43 C 0.3539(2) 0.9203(2) 0.7208(2) 0.0291(8) Uani 1 1 d . . . . .
HR H 0.3617 0.9754 0.7174 0.035 Uiso 1 1 calc R . . . .
C44 C 0.4562(2) 1.00997(19) 0.60954(18) 0.0201(7) Uani 1 1 d . . . . .
C45 C 0.5314(2) 1.0150(2) 0.64441(19) 0.0243(7) Uani 1 1 d . . . . .
HS H 0.5629 0.9693 0.6504 0.029 Uiso 1 1 calc R . . . .
C46 C 0.5592(2) 1.0885(2) 0.6702(2) 0.0310(8) Uani 1 1 d . . . . .
HT H 0.6096 1.0917 0.6930 0.037 Uiso 1 1 calc R . . . .
C47 C 0.5124(3) 1.1570(2) 0.66199(19) 0.0315(8) Uani 1 1 d . . . . .
HU H 0.5315 1.2060 0.6790 0.038 Uiso 1 1 calc R . . . .
C48 C 0.4377(2) 1.1524(2) 0.6289(2) 0.0309(8) Uani 1 1 d . . . . .
HV H 0.4058 1.1981 0.6244 0.037 Uiso 1 1 calc R . . . .
C49 C 0.4097(2) 1.0792(2) 0.60183(19) 0.0261(7) Uani 1 1 d . . . . .
HW H 0.3596 1.0765 0.5785 0.031 Uiso 1 1 calc R . . . .
C50 C 0.34282(17) 0.93278(18) 0.50850(18) 0.0189(6) Uani 1 1 d . . . . .
HX H 0.2999 0.8931 0.5082 0.023 Uiso 1 1 calc R . . . .
HY H 0.3202 0.9862 0.5128 0.023 Uiso 1 1 calc R . . . .
C51 C 0.3531(2) 0.89082(19) 0.35049(18) 0.0189(6) Uani 1 1 d . . . . .
C52 C 0.2701(2) 0.9049(2) 0.34488(19) 0.0227(7) Uani 1 1 d . . . . .
HZ H 0.2421 0.9265 0.3846 0.027 Uiso 1 1 calc R . . . .
C53 C 0.2287(2) 0.8868(2) 0.2802(2) 0.0267(7) Uani 1 1 d . . . . .
H0AA H 0.1731 0.8956 0.2770 0.032 Uiso 1 1 calc R . . . .
C54 C 0.2706(2) 0.8557(2) 0.2207(2) 0.0292(8) Uani 1 1 d . . . . .
H1AA H 0.2433 0.8443 0.1772 0.035 Uiso 1 1 calc R . . . .
C55 C 0.3529(2) 0.8414(2) 0.22591(19) 0.0297(7) Uani 1 1 d . . . . .
H2AA H 0.3810 0.8207 0.1858 0.036 Uiso 1 1 calc R . . . .
C56 C 0.3936(2) 0.8578(2) 0.29068(19) 0.0242(7) Uani 1 1 d . . . . .
H3AA H 0.4486 0.8466 0.2943 0.029 Uiso 1 1 calc R . . . .
C57 C 0.4409(2) 1.02415(19) 0.40098(17) 0.0185(6) Uani 1 1 d . . . . .
C58 C 0.3850(2) 1.0861(2) 0.3980(2) 0.0264(7) Uani 1 1 d . . . . .
H4AA H 0.3320 1.0777 0.4137 0.032 Uiso 1 1 calc R . . . .
C59 C 0.4083(3) 1.1605(2) 0.3716(2) 0.0331(8) Uani 1 1 d . . . . .
H5AA H 0.3707 1.2019 0.3693 0.040 Uiso 1 1 calc R . . . .
C60 C 0.4869(3) 1.1733(2) 0.3488(2) 0.0335(9) Uani 1 1 d . . . . .
H6AA H 0.5026 1.2238 0.3324 0.040 Uiso 1 1 calc R . . . .
C61 C 0.5423(2) 1.1118(2) 0.3502(2) 0.0318(8) Uani 1 1 d . . . . .
H7AA H 0.5949 1.1205 0.3337 0.038 Uiso 1 1 calc R . . . .
C62 C 0.5199(2) 1.0364(2) 0.37628(18) 0.0240(7) Uani 1 1 d . . . . .
H8AA H 0.5573 0.9947 0.3772 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
Ru1 Cl1 2.5081(7) . ?
Ru1 P1 2.3360(8) . ?
Ru1 P2 2.3624(8) . ?
Ru1 P3 2.3550(8) . ?
Ru1 P4 2.3395(8) . ?
Ru1 C1 1.985(3) . ?
P1 C13 1.839(3) . ?
P1 C19 1.827(3) . ?
P1 C25 1.842(3) . ?
P2 C25 1.852(3) . ?
P2 C26 1.830(3) . ?
P2 C32 1.825(3) . ?
P3 C38 1.839(3) . ?
P3 C44 1.823(3) . ?
P3 C50 1.854(3) . ?
P4 C50 1.852(3) . ?
P4 C51 1.827(3) . ?
P4 C57 1.834(3) . ?
O1 N1 1.234(4) . ?
O2 N1 1.241(4) . ?
N1 C6 1.446(4) . ?
C1 C2 1.220(4) . ?
C2 C3 1.435(4) . ?
C3 C4 1.387(5) . ?
C3 C12 1.433(5) . ?
C4 H 0.9300 . ?
C4 C5 1.403(5) . ?
C5 HA 0.9300 . ?
C5 C6 1.368(5) . ?
C6 C7 1.445(5) . ?
C7 C8 1.406(4) . ?
C7 C12 1.419(4) . ?
C8 HB 0.9300 . ?
C8 C9 1.365(5) . ?
C9 HC 0.9300 . ?
C9 C10 1.432(5) . ?
C10 HD 0.9300 . ?
C10 C11 1.357(5) . ?
C11 HE 0.9300 . ?
C11 C12 1.435(5) . ?
C13 C14 1.388(5) . ?
C13 C18 1.392(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.401(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.371(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.374(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.388(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.396(5) . ?
C19 C24 1.399(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.391(5) . ?
C21 HF 0.9300 . ?
C21 C22 1.379(5) . ?
C22 HG 0.9300 . ?
C22 C23 1.384(5) . ?
C23 HH 0.9300 . ?
C23 C24 1.385(5) . ?
C24 HI 0.9300 . ?
C25 H25 0.9700 . ?
C25 HJ 0.9700 . ?
C26 C27 1.396(5) . ?
C26 C31 1.388(4) . ?
C27 HK 0.9300 . ?
C27 C28 1.391(5) . ?
C28 HL 0.9300 . ?
C28 C29 1.384(6) . ?
C29 HM 0.9300 . ?
C29 C30 1.375(6) . ?
C30 HN 0.9300 . ?
C30 C31 1.393(5) . ?
C31 HO 0.9300 . ?
C32 C33 1.396(5) . ?
C32 C37 1.392(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.391(5) . ?
C34 H34 0.9300 . ?
C34 C35 1.382(6) . ?
C35 H35 0.9300 . ?
C35 C36 1.379(5) . ?
C36 H36 0.9300 . ?
C36 C37 1.393(4) . ?
C37 H37 0.9300 . ?
C38 C39 1.397(5) . ?
C38 C43 1.389(5) . ?
C39 H39 0.9300 . ?
C39 C40 1.387(5) . ?
C40 H40 0.9300 . ?
C40 C41 1.381(5) . ?
C41 HP 0.9300 . ?
C41 C42 1.379(5) . ?
C42 HQ 0.9300 . ?
C42 C43 1.392(5) . ?
C43 HR 0.9300 . ?
C44 C45 1.396(5) . ?
C44 C49 1.393(5) . ?
C45 HS 0.9300 . ?
C45 C46 1.390(5) . ?
C46 HT 0.9300 . ?
C46 C47 1.388(5) . ?
C47 HU 0.9300 . ?
C47 C48 1.373(6) . ?
C48 HV 0.9300 . ?
C48 C49 1.397(5) . ?
C49 HW 0.9300 . ?
C50 HX 0.9700 . ?
C50 HY 0.9700 . ?
C51 C52 1.393(5) . ?
C51 C56 1.390(5) . ?
C52 HZ 0.9300 . ?
C52 C53 1.393(5) . ?
C53 H0AA 0.9300 . ?
C53 C54 1.385(5) . ?
C54 H1AA 0.9300 . ?
C54 C55 1.382(5) . ?
C55 H2AA 0.9300 . ?
C55 C56 1.382(5) . ?
C56 H3AA 0.9300 . ?
C57 C58 1.386(5) . ?
C57 C62 1.393(5) . ?
C58 H4AA 0.9300 . ?
C58 C59 1.386(5) . ?
C59 H5AA 0.9300 . ?
C59 C60 1.379(6) . ?
C60 H6AA 0.9300 . ?
C60 C61 1.375(6) . ?
C61 H7AA 0.9300 . ?
C61 C62 1.395(5) . ?
C62 H8AA 0.9300 . ?

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 Ru1 Cl1 95.86(3) . . ?
P1 Ru1 P2 70.61(3) . . ?
P1 Ru1 P3 109.79(3) . . ?
P1 Ru1 P4 179.45(3) . . ?
P2 Ru1 Cl1 100.47(3) . . ?
P3 Ru1 Cl1 86.14(3) . . ?
P3 Ru1 P2 173.35(3) . . ?
P4 Ru1 Cl1 83.71(3) . . ?
P4 Ru1 P2 109.11(3) . . ?
P4 Ru1 P3 70.55(3) . . ?
C1 Ru1 Cl1 176.42(9) . . ?
C1 Ru1 P1 83.38(8) . . ?
C1 Ru1 P2 82.60(8) . . ?
C1 Ru1 P3 90.83(8) . . ?
C1 Ru1 P4 97.06(8) . . ?
C13 P1 Ru1 121.24(10) . . ?
C13 P1 C25 105.06(14) . . ?
C19 P1 Ru1 121.33(11) . . ?
C19 P1 C13 104.48(14) . . ?
C19 P1 C25 108.45(15) . . ?
C25 P1 Ru1 93.91(10) . . ?
C25 P2 Ru1 92.79(9) . . ?
C26 P2 Ru1 122.25(10) . . ?
C26 P2 C25 107.57(14) . . ?
C32 P2 Ru1 123.52(11) . . ?
C32 P2 C25 104.65(14) . . ?
C32 P2 C26 103.03(14) . . ?
C38 P3 Ru1 126.54(11) . . ?
C38 P3 C50 109.30(15) . . ?
C44 P3 Ru1 118.51(11) . . ?
C44 P3 C38 101.88(15) . . ?
C44 P3 C50 105.15(15) . . ?
C50 P3 Ru1 93.16(10) . . ?
C50 P4 Ru1 93.72(10) . . ?
C51 P4 Ru1 125.04(11) . . ?
C51 P4 C50 107.25(15) . . ?
C51 P4 C57 100.27(14) . . ?
C57 P4 Ru1 121.60(11) . . ?
C57 P4 C50 106.91(15) . . ?
O1 N1 O2 123.0(3) . . ?
O1 N1 C6 118.3(3) . . ?
O2 N1 C6 118.7(3) . . ?
C2 C1 Ru1 174.7(3) . . ?
C1 C2 C3 173.0(3) . . ?
C4 C3 C2 121.4(3) . . ?
C4 C3 C12 117.7(3) . . ?
C12 C3 C2 120.8(3) . . ?
C3 C4 H 118.9 . . ?
C3 C4 C5 122.3(3) . . ?
C5 C4 H 118.9 . . ?
C4 C5 HA 120.5 . . ?
C6 C5 C4 118.9(3) . . ?
C6 C5 HA 120.5 . . ?
C5 C6 N1 116.1(3) . . ?
C5 C6 C7 123.3(3) . . ?
C7 C6 N1 120.6(3) . . ?
C8 C7 C6 123.8(3) . . ?
C8 C7 C12 120.8(3) . . ?
C12 C7 C6 115.2(3) . . ?
C7 C8 HB 119.8 . . ?
C9 C8 C7 120.4(3) . . ?
C9 C8 HB 119.8 . . ?
C8 C9 HC 120.2 . . ?
C8 C9 C10 119.6(3) . . ?
C10 C9 HC 120.2 . . ?
C9 C10 HD 119.6 . . ?
C11 C10 C9 120.9(3) . . ?
C11 C10 HD 119.6 . . ?
C10 C11 HE 119.6 . . ?
C10 C11 C12 120.7(3) . . ?
C12 C11 HE 119.6 . . ?
C3 C12 C11 120.1(3) . . ?
C7 C12 C3 122.4(3) . . ?
C7 C12 C11 117.5(3) . . ?
C14 C13 P1 121.9(2) . . ?
C14 C13 C18 118.6(3) . . ?
C18 C13 P1 119.6(3) . . ?
C13 C14 H14 119.7 . . ?
C13 C14 C15 120.6(3) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 119.9(4) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 120.1 . . ?
C15 C16 C17 119.9(3) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 119.6 . . ?
C16 C17 C18 120.8(4) . . ?
C18 C17 H17 119.6 . . ?
C13 C18 H18 119.9 . . ?
C17 C18 C13 120.2(4) . . ?
C17 C18 H18 119.9 . . ?
C20 C19 P1 118.5(3) . . ?
C20 C19 C24 119.3(3) . . ?
C24 C19 P1 122.2(3) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.2(3) . . ?
C21 C20 H20 119.9 . . ?
C20 C21 HF 120.0 . . ?
C22 C21 C20 120.1(3) . . ?
C22 C21 HF 120.0 . . ?
C21 C22 HG 120.0 . . ?
C21 C22 C23 119.9(3) . . ?
C23 C22 HG 120.0 . . ?
C22 C23 HH 119.6 . . ?
C22 C23 C24 120.8(3) . . ?
C24 C23 HH 119.6 . . ?
C19 C24 HI 120.2 . . ?
C23 C24 C19 119.6(3) . . ?
C23 C24 HI 120.2 . . ?
P1 C25 P2 94.64(13) . . ?
P1 C25 H25 112.8 . . ?
P1 C25 HJ 112.8 . . ?
P2 C25 H25 112.8 . . ?
P2 C25 HJ 112.8 . . ?
H25 C25 HJ 110.3 . . ?
C27 C26 P2 122.5(2) . . ?
C31 C26 P2 118.9(3) . . ?
C31 C26 C27 118.4(3) . . ?
C26 C27 HK 119.7 . . ?
C28 C27 C26 120.5(3) . . ?
C28 C27 HK 119.7 . . ?
C27 C28 HL 119.9 . . ?
C29 C28 C27 120.2(4) . . ?
C29 C28 HL 119.9 . . ?
C28 C29 HM 120.2 . . ?
C30 C29 C28 119.7(3) . . ?
C30 C29 HM 120.2 . . ?
C29 C30 HN 119.8 . . ?
C29 C30 C31 120.3(4) . . ?
C31 C30 HN 119.8 . . ?
C26 C31 C30 120.8(4) . . ?
C26 C31 HO 119.6 . . ?
C30 C31 HO 119.6 . . ?
C33 C32 P2 120.9(3) . . ?
C37 C32 P2 119.5(2) . . ?
C37 C32 C33 119.5(3) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.0(3) . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 119.9 . . ?
C35 C34 C33 120.1(3) . . ?
C35 C34 H34 119.9 . . ?
C34 C35 H35 119.9 . . ?
C36 C35 C34 120.2(3) . . ?
C36 C35 H35 119.9 . . ?
C35 C36 H36 119.9 . . ?
C35 C36 C37 120.2(3) . . ?
C37 C36 H36 119.9 . . ?
C32 C37 C36 120.0(3) . . ?
C32 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C39 C38 P3 119.6(2) . . ?
C43 C38 P3 121.6(3) . . ?
C43 C38 C39 118.7(3) . . ?
C38 C39 H39 119.8 . . ?
C40 C39 C38 120.4(3) . . ?
C40 C39 H39 119.8 . . ?
C39 C40 H40 119.7 . . ?
C41 C40 C39 120.5(3) . . ?
C41 C40 H40 119.7 . . ?
C40 C41 HP 120.3 . . ?
C42 C41 C40 119.5(3) . . ?
C42 C41 HP 120.3 . . ?
C41 C42 HQ 119.7 . . ?
C41 C42 C43 120.5(4) . . ?
C43 C42 HQ 119.7 . . ?
C38 C43 C42 120.4(3) . . ?
C38 C43 HR 119.8 . . ?
C42 C43 HR 119.8 . . ?
C45 C44 P3 118.1(3) . . ?
C49 C44 P3 122.9(3) . . ?
C49 C44 C45 119.0(3) . . ?
C44 C45 HS 120.0 . . ?
C46 C45 C44 120.0(3) . . ?
C46 C45 HS 120.0 . . ?
C45 C46 HT 119.8 . . ?
C47 C46 C45 120.4(4) . . ?
C47 C46 HT 119.8 . . ?
C46 C47 HU 120.0 . . ?
C48 C47 C46 120.1(3) . . ?
C48 C47 HU 120.0 . . ?
C47 C48 HV 120.0 . . ?
C47 C48 C49 120.0(4) . . ?
C49 C48 HV 120.0 . . ?
C44 C49 C48 120.5(3) . . ?
C44 C49 HW 119.7 . . ?
C48 C49 HW 119.7 . . ?
P3 C50 HX 112.9 . . ?
P3 C50 HY 112.9 . . ?
P4 C50 P3 94.03(13) . . ?
P4 C50 HX 112.9 . . ?
P4 C50 HY 112.9 . . ?
HX C50 HY 110.3 . . ?
C52 C51 P4 122.8(3) . . ?
C56 C51 P4 118.1(3) . . ?
C56 C51 C52 118.8(3) . . ?
C51 C52 HZ 119.8 . . ?
C53 C52 C51 120.5(3) . . ?
C53 C52 HZ 119.8 . . ?
C52 C53 H0AA 120.2 . . ?
C54 C53 C52 119.7(3) . . ?
C54 C53 H0AA 120.2 . . ?
C53 C54 H1AA 119.9 . . ?
C55 C54 C53 120.2(3) . . ?
C55 C54 H1AA 119.9 . . ?
C54 C55 H2AA 120.0 . . ?
C54 C55 C56 120.0(3) . . ?
C56 C55 H2AA 120.0 . . ?
C51 C56 H3AA 119.6 . . ?
C55 C56 C51 120.8(3) . . ?
C55 C56 H3AA 119.6 . . ?
C58 C57 P4 122.4(3) . . ?
C58 C57 C62 120.0(3) . . ?
C62 C57 P4 117.4(3) . . ?
C57 C58 H4AA 120.1 . . ?
C59 C58 C57 119.9(3) . . ?
C59 C58 H4AA 120.1 . . ?
C58 C59 H5AA 119.9 . . ?
C60 C59 C58 120.3(4) . . ?
C60 C59 H5AA 119.9 . . ?
C59 C60 H6AA 119.9 . . ?
C61 C60 C59 120.2(3) . . ?
C61 C60 H6AA 119.9 . . ?
C60 C61 H7AA 119.8 . . ?
C60 C61 C62 120.3(4) . . ?
C62 C61 H7AA 119.8 . . ?
C57 C62 C61 119.3(3) . . ?
C57 C62 H8AA 120.3 . . ?
C61 C62 H8AA 120.3 . . ?

_shelx_SHELXL_version_number     2014/7
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
12 -3 -22 0.1537 11.8540 -3.0601 -21.7992 -0.2310 -0.2433 0.9420
-2 -6 -25 0.1376 -2.0950 -6.3554 -24.5817 0.1993 0.2102 0.9571
-22 -5 -4 0.0915 -22.3716 -5.2020 -4.1199 0.6883 0.7254 0.0106
0 6 25 0.1350 0.3779 6.0781 24.7682 -0.1493 -0.1575 -0.9762
15 7 18 0.1490 14.7545 7.1895 18.2147 -0.5403 -0.5695 -0.6194
23 5 1 0.1646 22.8027 4.5271 1.0033 -0.6837 -0.7205 0.1155
3 10 -23 0.1394 2.6493 9.5998 -23.2247 -0.4756 0.3645 0.8006
5 -17 -17 0.1020 4.8149 -16.6333 -17.3458 0.4297 -0.3301 0.8405
-1 -17 17 0.0827 -0.7819 -17.2745 17.3903 0.6887 -0.5281 -0.4967
-4 22 8 0.1075 -3.8688 22.1569 7.5233 -0.6791 0.5213 -0.5168
-2 -2 -25 0.1459 -2.4222 -1.8238 -25.4246 0.0424 0.3267 0.9442
14 -9 -18 0.1378 13.9124 -8.7716 -18.1800 -0.0632 -0.4763 0.8770
20 -10 -8 0.1367 19.6134 -10.2969 -7.9766 -0.1085 -0.8220 0.5591
12 -3 21 0.1510 12.4123 -3.4207 21.3637 -0.0977 -0.7454 -0.6595
-1 3 25 0.1308 -0.8402 3.3732 25.3586 -0.0228 -0.1781 -0.9837
-21 10 1 0.1414 -20.9551 10.1393 1.1674 0.1240 0.9409 -0.3152
-19 8 -12 0.1398 -19.2358 7.8197 -11.6212 0.1278 0.9719 0.1976
-9 -19 -12 0.1147 -9.1683 -18.5443 -12.1416 0.8360 0.0660 0.5447
0 -10 -23 0.1291 0.3473 -10.3345 -23.0348 0.2900 0.0231 0.9567
8 0 -24 0.1460 8.2339 0.2703 -23.9730 -0.2733 -0.0213 0.9617
15 16 -10 0.1765 14.6502 15.9617 -9.6995 -0.9375 -0.0737 0.3402
7 17 16 0.1184 7.1518 17.2995 15.5037 -0.7347 -0.0580 -0.6759
-2 9 24 0.1264 -1.5141 8.9847 23.6403 -0.2130 -0.0170 -0.9769
-15 -16 10 0.1131 -14.6455 -15.8534 9.9161 0.9342 0.0735 -0.3492

_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_GM367
_database_code_depnum_ccdc_archive 'CCDC 1452968'
_audit_update_record             
;
2016-02-11 deposited with the CCDC.
2018-02-16 downloaded from the CCDC.
;
_audit_creation_date             2016-01-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H17 N O2 Si'
_chemical_formula_sum            'C19 H17 N O2 Si'
_chemical_formula_weight         319.42
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C16 H12 N1 O2 Si1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 '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                   7.0157(4)
_cell_length_b                   10.2203(5)
_cell_length_c                   12.3017(6)
_cell_angle_alpha                75.910(4)
_cell_angle_beta                 87.015(4)
_cell_angle_gamma                85.358(4)
_cell_volume                     852.24(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2208
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.0320
_cell_measurement_theta_min      3.6970
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.284
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.940
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             336
_exptl_crystal_size_max          0.1817
_exptl_crystal_size_mid          0.0392
_exptl_crystal_size_min          0.0297
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_unetI/netI     0.0509
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5764
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.249
_diffrn_reflns_theta_min         3.707
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2595
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   18.00   99.00   0.7500    0.7500
omega____ theta____ kappa____ phi______ frames
    -       36.0254   38.0000 -150.0000 108

#__ type_ start__ end____ width___ exp.time_
  2 omega   38.75   89.00   0.7500    0.7500
omega____ theta____ kappa____ phi______ frames
    -       36.0254 -125.0000  -90.0000 67

#__ type_ start__ end____ width___ exp.time_
  3 omega   46.00   98.50   0.7500    0.7500
omega____ theta____ kappa____ phi______ frames
    -       36.0254   38.0000  120.0000 70

#__ type_ start__ end____ width___ exp.time_
  4 omega   51.00   87.00   0.7500    0.7500
omega____ theta____ kappa____ phi______ frames
    -       36.0254 -125.0000  120.0000 48

#__ type_ start__ end____ width___ exp.time_
  5 omega   22.00   80.50   0.7500    0.7500
omega____ theta____ kappa____ phi______ frames
    -       36.0254   57.0000   60.0000 78

#__ type_ start__ end____ width___ exp.time_
  6 omega  -27.00   48.00   0.7500    0.7500
omega____ theta____ kappa____ phi______ frames
    -       36.0254  -57.0000  -60.0000 100

#__ type_ start__ end____ width___ exp.time_
  7 omega   18.00   68.25   0.7500    0.7500
omega____ theta____ kappa____ phi______ frames
    -       36.0254   38.0000  -60.0000 67

#__ type_ start__ end____ width___ exp.time_
  8 omega   94.00  139.00   0.7500   24.8500
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000  -60.0000 60

#__ type_ start__ end____ width___ exp.time_
  9 omega  134.00  174.50   0.7500   24.8500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000  -90.0000 54

#__ type_ start__ end____ width___ exp.time_
 10 omega  134.00  167.00   0.7500   24.8500
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000  -30.0000 44

#__ type_ start__ end____ width___ exp.time_
 11 omega   38.00   69.50   0.7500   24.8500
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  150.0000 42

#__ type_ start__ end____ width___ exp.time_
 12 omega   61.00   87.25   0.7500   24.8500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -95.0000   90.0000 35

#__ type_ start__ end____ width___ exp.time_
 13 omega  120.00  161.25   0.7500   24.8500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000  -30.0000 55

#__ type_ start__ end____ width___ exp.time_
 14 omega  147.00  173.25   0.7500   24.8500
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000  -60.0000 35

#__ type_ start__ end____ width___ exp.time_
 15 omega   46.00   92.50   0.7500   24.8500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000  150.0000 62

#__ type_ start__ end____ width___ exp.time_
 16 omega   42.00   82.50   0.7500   24.8500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   30.0000 54

#__ type_ start__ end____ width___ exp.time_
 17 omega  104.00  130.25   0.7500   24.8500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000  -90.0000 35

#__ type_ start__ end____ width___ exp.time_
 18 omega   97.00  128.50   0.7500   24.8500
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000    0.0000 42

#__ type_ start__ end____ width___ exp.time_
 19 omega  132.00  172.50   0.7500   24.8500
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000    0.0000 54

#__ type_ start__ end____ width___ exp.time_
 20 omega   40.00   89.50   0.7500   24.8500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000    0.0000 66

#__ type_ start__ end____ width___ exp.time_
 21 omega   52.00   87.25   0.7500   24.8500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -60.0000 47

#__ type_ start__ end____ width___ exp.time_
 22 omega  104.00  130.25   0.7500   24.8500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000  150.0000 35

#__ type_ start__ end____ width___ exp.time_
 23 omega   77.75  116.00   0.7500   24.8500
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  -60.0000 51

#__ type_ start__ end____ width___ exp.time_
 24 omega   78.00  113.25   0.7500   24.8500
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  150.0000 47

#__ type_ start__ end____ width___ exp.time_
 25 omega   43.00  104.50   0.7500   24.8500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -95.0000   30.0000 82

#__ type_ start__ end____ width___ exp.time_
 26 omega   57.00  120.00   0.7500   24.8500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000 -120.0000 84

#__ type_ start__ end____ width___ exp.time_
 27 omega   41.00   74.00   0.7500   24.8500
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  -60.0000 44

#__ type_ start__ end____ width___ exp.time_
 28 omega  108.00  177.00   0.7500   24.8500
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000   60.0000 92

#__ type_ start__ end____ width___ exp.time_
 29 omega   75.00  144.00   0.7500   24.8500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  178.0000  -30.0000 92

#__ type_ start__ end____ width___ exp.time_
 30 omega   90.00  126.00   0.7500   24.8500
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000  -30.0000 48
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0612973000
_diffrn_orient_matrix_UB_12      0.0782039000
_diffrn_orient_matrix_UB_13      -0.1179333000
_diffrn_orient_matrix_UB_21      -0.1701844000
_diffrn_orient_matrix_UB_22      0.0708835000
_diffrn_orient_matrix_UB_23      0.0524126000
_diffrn_orient_matrix_UB_31      0.1259823000
_diffrn_orient_matrix_UB_32      0.1145975000
_diffrn_orient_matrix_UB_33      0.0058492000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2816
_reflns_number_total             3316
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.616
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.183
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.221
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         3316
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1070
_refine_ls_R_factor_gt           0.0950
_refine_ls_restrained_S_all      1.221
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2635
_refine_ls_wR_factor_ref         0.2806
_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 Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C12(H12), C13(H13), C14(H14), C15(H15)
2.b Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C)
;
_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
Si1 Si 0.26735(10) 1.25290(7) 0.05055(5) 0.0308(4) Uani 1 1 d . . . . .
O1 O 0.0953(5) 0.6150(3) 0.7298(3) 0.0671(9) Uani 1 1 d . . . . .
O2 O 0.3899(7) 0.6499(5) 0.7508(4) 0.0992(18) Uani 1 1 d . . . . .
N1 N 0.2458(5) 0.6733(3) 0.7003(2) 0.0440(7) Uani 1 1 d . . . . .
C1 C 0.2503(4) 1.1397(3) 0.1916(2) 0.0344(6) Uani 1 1 d . . . . .
C2 C 0.2448(4) 1.0607(3) 0.2823(2) 0.0310(6) Uani 1 1 d . . . . .
C3 C 0.2420(3) 0.9641(3) 0.3881(2) 0.0288(6) Uani 1 1 d . . . . .
C4 C 0.2345(4) 0.8258(3) 0.3906(2) 0.0306(6) Uani 1 1 d . . . . .
C5 C 0.2263(4) 0.7800(3) 0.2908(2) 0.0369(7) Uani 1 1 d . . . . .
H5 H 0.2234 0.8427 0.2219 0.044 Uiso 1 1 calc R . . . .
C6 C 0.2225(6) 0.6461(4) 0.2941(3) 0.0462(8) Uani 1 1 d . . . . .
H6 H 0.2180 0.6179 0.2279 0.055 Uiso 1 1 calc R . . . .
C7 C 0.2256(6) 0.5495(3) 0.3988(3) 0.0492(8) Uani 1 1 d . . . . .
H7 H 0.2232 0.4582 0.4005 0.059 Uiso 1 1 calc R . . . .
C8 C 0.2318(5) 0.5883(3) 0.4964(3) 0.0438(7) Uani 1 1 d . . . . .
H8 H 0.2338 0.5235 0.5642 0.053 Uiso 1 1 calc R . . . .
C9 C 0.2354(4) 0.7280(3) 0.4960(2) 0.0324(6) Uani 1 1 d . . . . .
C10 C 0.2428(4) 0.7752(3) 0.5929(2) 0.0324(6) Uani 1 1 d . . . . .
C11 C 0.2514(4) 0.9106(3) 0.5941(2) 0.0297(6) Uani 1 1 d . . . . .
C12 C 0.2598(4) 0.9568(3) 0.6945(2) 0.0351(6) Uani 1 1 d . . . . .
H12 H 0.2583 0.8949 0.7639 0.042 Uiso 1 1 calc R . . . .
C13 C 0.2700(4) 1.0913(4) 0.6891(3) 0.0394(7) Uani 1 1 d . . . . .
H13 H 0.2757 1.1202 0.7549 0.047 Uiso 1 1 calc R . . . .
C14 C 0.2720(5) 1.1868(3) 0.5847(3) 0.0421(7) Uani 1 1 d . . . . .
H14 H 0.2804 1.2778 0.5824 0.051 Uiso 1 1 calc R . . . .
C15 C 0.2616(4) 1.1469(3) 0.4865(2) 0.0347(6) Uani 1 1 d . . . . .
H15 H 0.2617 1.2110 0.4183 0.042 Uiso 1 1 calc R . . . .
C16 C 0.2508(3) 1.0076(3) 0.4885(2) 0.0280(6) Uani 1 1 d . . . . .
C17 C 0.5064(6) 1.2131(4) -0.0132(3) 0.0557(9) Uani 1 1 d . . . . .
H17A H 0.5222 1.1182 -0.0105 0.084 Uiso 1 1 calc GR . . . .
H17B H 0.6055 1.2368 0.0280 0.084 Uiso 1 1 calc GR . . . .
H17C H 0.5143 1.2639 -0.0898 0.084 Uiso 1 1 calc GR . . . .
C18 C 0.0723(7) 1.2172(4) -0.0319(3) 0.0563(9) Uani 1 1 d . . . . .
H18A H 0.0868 1.1242 -0.0357 0.084 Uiso 1 1 calc GR . . . .
H18B H 0.0781 1.2745 -0.1063 0.084 Uiso 1 1 calc GR . . . .
H18C H -0.0491 1.2345 0.0036 0.084 Uiso 1 1 calc GR . . . .
C19 C 0.2473(5) 1.4332(3) 0.0587(2) 0.0396(7) Uani 1 1 d . . . . .
H19A H 0.1238 1.4543 0.0901 0.059 Uiso 1 1 calc GR . . . .
H19B H 0.2627 1.4906 -0.0151 0.059 Uiso 1 1 calc GR . . . .
H19C H 0.3450 1.4478 0.1055 0.059 Uiso 1 1 calc GR . . . .


_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
Si1 C1 1.841(3) . ?
Si1 C17 1.871(4) . ?
Si1 C18 1.855(3) . ?
Si1 C19 1.864(3) . ?
O1 N1 1.249(5) . ?
O2 N1 1.191(5) . ?
N1 C10 1.470(3) . ?
C1 C2 1.208(4) . ?
C2 C3 1.429(4) . ?
C3 C4 1.412(4) . ?
C3 C16 1.418(4) . ?
C4 C5 1.421(4) . ?
C4 C9 1.431(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.362(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.419(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.358(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.429(4) . ?
C9 C10 1.395(4) . ?
C10 C11 1.393(4) . ?
C11 C12 1.432(4) . ?
C11 C16 1.429(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.368(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.412(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.373(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.426(4) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Si1 C17 107.55(16) . . ?
C1 Si1 C18 107.56(15) . . ?
C1 Si1 C19 110.61(13) . . ?
C18 Si1 C17 110.6(2) . . ?
C18 Si1 C19 111.11(18) . . ?
C19 Si1 C17 109.39(16) . . ?
O1 N1 C10 116.2(3) . . ?
O2 N1 O1 125.0(3) . . ?
O2 N1 C10 118.7(3) . . ?
C2 C1 Si1 176.8(3) . . ?
C1 C2 C3 178.2(3) . . ?
C4 C3 C2 119.2(2) . . ?
C4 C3 C16 120.9(2) . . ?
C16 C3 C2 119.9(2) . . ?
C3 C4 C5 121.8(3) . . ?
C3 C4 C9 119.6(3) . . ?
C5 C4 C9 118.6(3) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 C4 121.3(3) . . ?
C6 C5 H5 119.4 . . ?
C5 C6 H6 120.1 . . ?
C5 C6 C7 119.8(3) . . ?
C7 C6 H6 120.1 . . ?
C6 C7 H7 119.5 . . ?
C8 C7 C6 121.1(3) . . ?
C8 C7 H7 119.5 . . ?
C7 C8 H8 119.7 . . ?
C7 C8 C9 120.5(3) . . ?
C9 C8 H8 119.7 . . ?
C8 C9 C4 118.7(3) . . ?
C10 C9 C4 117.6(3) . . ?
C10 C9 C8 123.7(3) . . ?
C9 C10 N1 116.9(3) . . ?
C11 C10 N1 118.5(3) . . ?
C11 C10 C9 124.6(3) . . ?
C10 C11 C12 123.7(3) . . ?
C10 C11 C16 117.5(2) . . ?
C16 C11 C12 118.8(3) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.4(3) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 119.7 . . ?
C12 C13 C14 120.6(3) . . ?
C14 C13 H13 119.7 . . ?
C13 C14 H14 119.6 . . ?
C15 C14 C13 120.8(3) . . ?
C15 C14 H14 119.6 . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120.3(3) . . ?
C16 C15 H15 119.9 . . ?
C3 C16 C11 119.8(2) . . ?
C3 C16 C15 121.2(2) . . ?
C15 C16 C11 119.0(2) . . ?
Si1 C17 H17A 109.5 . . ?
Si1 C17 H17B 109.5 . . ?
Si1 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si1 C18 H18A 109.5 . . ?
Si1 C18 H18B 109.5 . . ?
Si1 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si1 C19 H19A 109.5 . . ?
Si1 C19 H19B 109.5 . . ?
Si1 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?

_shelx_SHELXL_version_number     2014/7
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
5 0 0 0.0942 4.5099 -0.3424 -0.1673 -0.2835 -0.8006 0.5280
0 7 3 0.0249 -0.0145 6.5858 2.5787 0.2118 0.6045 0.7680
-5 -1 0 0.0817 -4.5398 -1.0304 -0.3699 0.2413 0.6802 -0.6922
0 -7 -3 0.0137 0.0555 -6.5803 -2.5768 -0.2141 -0.6109 -0.7622
0 -5 -7 0.0137 -0.3947 -4.8751 -6.6813 0.4309 -0.6286 -0.6475
0 5 7 0.0262 0.2167 4.7154 6.8234 -0.4492 0.6550 0.6076
4 2 5 0.0792 3.5939 2.0156 5.1631 -0.6716 -0.1981 0.7140
0 5 -3 0.0224 0.0745 5.4466 -2.8194 0.7539 0.2256 0.6171
-4 -1 -5 0.0599 -3.5074 -1.2926 -5.4039 0.7512 0.2220 -0.6216
0 -5 3 0.0165 0.3460 -5.1047 3.3661 -0.8174 -0.2443 -0.5217
0 -1 8 0.0158 0.1200 -0.5930 7.5403 -0.9430 0.3328 -0.0087
-3 -5 -2 0.0579 -2.9000 -5.4400 -1.6921 -0.0481 0.0192 -0.9987
0 1 -8 0.0140 -0.1200 0.5930 -7.5403 0.9430 -0.3328 0.0087

_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_GM233
_database_code_depnum_ccdc_archive 'CCDC 1452961'
_audit_update_record             
;
2016-02-11 deposited with the CCDC.
2018-02-16 downloaded from the CCDC.
;
_audit_creation_date             2016-01-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H26 N Ni O2 P'
_chemical_formula_sum            'C35 H26 N Ni O2 P'
_chemical_formula_weight         582.25
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C30 H20 P2 O2 N1 Ni1'
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'
Ni Ni 0.3393 1.1124 '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      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                   9.19956(17)
_cell_length_b                   10.0055(2)
_cell_length_c                   15.3374(3)
_cell_angle_alpha                83.4364(19)
_cell_angle_beta                 72.5673(19)
_cell_angle_gamma                87.4685(17)
_cell_volume                     1338.01(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    28847
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      32.2640
_cell_measurement_theta_min      2.3130
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.820
_exptl_absorpt_correction_T_max  0.918
_exptl_absorpt_correction_T_min  0.852
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             604
_exptl_crystal_size_max          0.4402
_exptl_crystal_size_mid          0.3648
_exptl_crystal_size_min          0.215
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            66928
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.502
_diffrn_reflns_theta_min         2.049
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3744
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -57.00   63.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.9968   77.0000  -90.0000 120

#__ type_ start__ end____ width___ exp.time_
  2 omega   10.00   89.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       21.3874 -139.0000 -160.0000 79

#__ type_ start__ end____ width___ exp.time_
  3 omega  -15.00  105.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       21.3874   77.0000  -90.0000 120

#__ type_ start__ end____ width___ exp.time_
  4 omega  -11.00   99.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       21.3874   57.0000 -180.0000 110

#__ type_ start__ end____ width___ exp.time_
  5 omega    6.00   84.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       21.3874 -130.0000   14.0000 78

#__ type_ start__ end____ width___ exp.time_
  6 omega  -15.00  105.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       21.3874   77.0000   30.0000 120

#__ type_ start__ end____ width___ exp.time_
  7 omega  -58.00   53.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       21.3874  -37.0000  120.0000 111

#__ type_ start__ end____ width___ exp.time_
  8 omega  -63.00   57.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       21.3874  -77.0000   60.0000 120

#__ type_ start__ end____ width___ exp.time_
  9 omega   34.00  112.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       21.3874 -178.0000    0.0000 78

#__ type_ start__ end____ width___ exp.time_
 10 omega   34.00  112.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       21.3874 -178.0000   60.0000 78

#__ type_ start__ end____ width___ exp.time_
 11 omega  -11.00   99.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       21.3874   57.0000   60.0000 110

#__ type_ start__ end____ width___ exp.time_
 12 omega  -71.00  113.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       21.3874    0.0000 -180.0000 184

#__ type_ start__ end____ width___ exp.time_
 13 omega  -71.00  113.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       21.3874    0.0000 -150.0000 184

#__ type_ start__ end____ width___ exp.time_
 14 omega  -57.00   54.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       21.3874  -57.0000 -180.0000 111

#__ type_ start__ end____ width___ exp.time_
 15 omega  -71.00   21.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       21.3874    0.0000 -120.0000 92
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0004168000
_diffrn_orient_matrix_UB_12      -0.0472354000
_diffrn_orient_matrix_UB_13      -0.0312180000
_diffrn_orient_matrix_UB_21      0.0336601000
_diffrn_orient_matrix_UB_22      0.0484197000
_diffrn_orient_matrix_UB_23      -0.0374137000
_diffrn_orient_matrix_UB_31      0.0734733000
_diffrn_orient_matrix_UB_32      -0.0227363000
_diffrn_orient_matrix_UB_33      0.0014045000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7653
_reflns_number_total             9089
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.446
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         9089
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0330
_refine_ls_restrained_S_all      1.055
_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)+(0.0314P)²+0.7852P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0735
_refine_ls_wR_factor_ref         0.0812
_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:
 C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11), C13(H13), C14(H14),
 C15(H15), C16(H16), C17(H17), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23),
  C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C31(H31), C32(H32),
 C33(H33), C34(H34), C35(H35)
;
_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
Ni1 Ni 0.65061(2) -0.02111(2) 0.74883(2) 0.01496(5) Uani 1 1 d . . . . .
P1 P 0.42580(4) 0.05846(3) 0.80028(2) 0.01398(7) Uani 1 1 d . . . . .
O1 O 1.09472(13) 0.58468(13) 0.23940(8) 0.0331(3) Uani 1 1 d . . . . .
O2 O 0.92833(15) 0.50122(13) 0.18748(8) 0.0355(3) Uani 1 1 d . . . . .
N1 N 0.98026(14) 0.51756(12) 0.25050(8) 0.0230(2) Uani 1 1 d . . . . .
C1 C 0.70669(15) 0.11942(13) 0.65715(9) 0.0174(2) Uani 1 1 d . . . . .
C2 C 0.74318(16) 0.20707(14) 0.59299(9) 0.0192(2) Uani 1 1 d . . . . .
C3 C 0.79366(16) 0.29832(13) 0.51163(9) 0.0177(2) Uani 1 1 d . . . . .
C4 C 0.94279(16) 0.34209(14) 0.48099(9) 0.0207(3) Uani 1 1 d . . . . .
H4 H 1.0071 0.3194 0.5172 0.025 Uiso 1 1 calc R . . . .
C5 C 0.99823(16) 0.41976(14) 0.39656(10) 0.0208(3) Uani 1 1 d . . . . .
H5 H 1.0984 0.4492 0.3772 0.025 Uiso 1 1 calc R . . . .
C6 C 0.90536(16) 0.45259(13) 0.34218(9) 0.0185(2) Uani 1 1 d . . . . .
C7 C 0.74702(16) 0.42136(13) 0.37156(9) 0.0177(2) Uani 1 1 d . . . . .
C8 C 0.64089(17) 0.46901(14) 0.32428(10) 0.0226(3) Uani 1 1 d . . . . .
H8 H 0.6748 0.5184 0.2670 0.027 Uiso 1 1 calc R . . . .
C9 C 0.48882(17) 0.44282(15) 0.36237(10) 0.0250(3) Uani 1 1 d . . . . .
H9 H 0.4203 0.4768 0.3313 0.030 Uiso 1 1 calc R . . . .
C10 C 0.43467(17) 0.36533(15) 0.44777(10) 0.0239(3) Uani 1 1 d . . . . .
H10 H 0.3312 0.3476 0.4725 0.029 Uiso 1 1 calc R . . . .
C11 C 0.53432(16) 0.31602(14) 0.49456(9) 0.0204(3) Uani 1 1 d . . . . .
H11 H 0.4981 0.2634 0.5505 0.025 Uiso 1 1 calc R . . . .
C12 C 0.69164(15) 0.34409(12) 0.45899(9) 0.0167(2) Uani 1 1 d . . . . .
C13 C 0.73914(18) -0.20543(15) 0.69633(11) 0.0264(3) Uani 1 1 d . . . . .
H13 H 0.7430 -0.2308 0.6392 0.032 Uiso 1 1 calc R . . . .
C14 C 0.85336(17) -0.13251(15) 0.71664(12) 0.0266(3) Uani 1 1 d . . . . .
H14 H 0.9415 -0.0971 0.6741 0.032 Uiso 1 1 calc R . . . .
C15 C 0.80934(19) -0.12346(16) 0.81249(12) 0.0304(3) Uani 1 1 d . . . . .
H15 H 0.8664 -0.0879 0.8450 0.037 Uiso 1 1 calc R . . . .
C16 C 0.66345(19) -0.17831(16) 0.84904(11) 0.0296(3) Uani 1 1 d . . . . .
H16 H 0.6036 -0.1800 0.9099 0.035 Uiso 1 1 calc R . . . .
C17 C 0.62174(18) -0.23127(14) 0.77732(12) 0.0274(3) Uani 1 1 d . . . . .
H17 H 0.5316 -0.2754 0.7838 0.033 Uiso 1 1 calc R . . . .
C18 C 0.29968(15) -0.05750(13) 0.88826(9) 0.0171(2) Uani 1 1 d . . . . .
C19 C 0.29926(17) -0.06480(15) 0.97962(10) 0.0224(3) Uani 1 1 d . . . . .
H19 H 0.3556 -0.0038 0.9973 0.027 Uiso 1 1 calc R . . . .
C20 C 0.21476(18) -0.16304(16) 1.04452(10) 0.0262(3) Uani 1 1 d . . . . .
H20 H 0.2137 -0.1666 1.1056 0.031 Uiso 1 1 calc R . . . .
C21 C 0.13257(17) -0.25520(15) 1.01852(11) 0.0268(3) Uani 1 1 d . . . . .
H21 H 0.0776 -0.3216 1.0618 0.032 Uiso 1 1 calc R . . . .
C22 C 0.13218(18) -0.24854(16) 0.92793(11) 0.0278(3) Uani 1 1 d . . . . .
H22 H 0.0763 -0.3102 0.9105 0.033 Uiso 1 1 calc R . . . .
C23 C 0.21494(17) -0.15004(15) 0.86294(10) 0.0226(3) Uani 1 1 d . . . . .
H23 H 0.2138 -0.1459 0.8023 0.027 Uiso 1 1 calc R . . . .
C24 C 0.40989(15) 0.21570(13) 0.85181(9) 0.0161(2) Uani 1 1 d . . . . .
C25 C 0.27393(16) 0.25588(14) 0.91377(9) 0.0196(2) Uani 1 1 d . . . . .
H25 H 0.1889 0.2010 0.9302 0.024 Uiso 1 1 calc R . . . .
C26 C 0.26565(17) 0.37757(15) 0.95078(10) 0.0232(3) Uani 1 1 d . . . . .
H26 H 0.1746 0.4044 0.9912 0.028 Uiso 1 1 calc R . . . .
C27 C 0.39244(17) 0.45907(14) 0.92775(10) 0.0235(3) Uani 1 1 d . . . . .
H27 H 0.3865 0.5405 0.9525 0.028 Uiso 1 1 calc R . . . .
C28 C 0.52824(17) 0.41862(14) 0.86771(10) 0.0223(3) Uani 1 1 d . . . . .
H28 H 0.6138 0.4725 0.8530 0.027 Uiso 1 1 calc R . . . .
C29 C 0.53708(15) 0.29810(13) 0.82947(9) 0.0184(2) Uani 1 1 d . . . . .
H29 H 0.6283 0.2722 0.7888 0.022 Uiso 1 1 calc R . . . .
C30 C 0.32628(15) 0.08182(12) 0.71309(8) 0.0156(2) Uani 1 1 d . . . . .
C31 C 0.19323(16) 0.15936(14) 0.72440(10) 0.0220(3) Uani 1 1 d . . . . .
H31 H 0.1594 0.2097 0.7742 0.026 Uiso 1 1 calc R . . . .
C32 C 0.11125(18) 0.16143(16) 0.66153(11) 0.0260(3) Uani 1 1 d . . . . .
H32 H 0.0221 0.2124 0.6696 0.031 Uiso 1 1 calc R . . . .
C33 C 0.16226(17) 0.08741(15) 0.58672(10) 0.0241(3) Uani 1 1 d . . . . .
H33 H 0.1071 0.0890 0.5448 0.029 Uiso 1 1 calc R . . . .
C34 C 0.29462(17) 0.01138(14) 0.57427(9) 0.0215(3) Uani 1 1 d . . . . .
H34 H 0.3289 -0.0374 0.5237 0.026 Uiso 1 1 calc R . . . .
C35 C 0.37650(16) 0.00793(14) 0.63753(9) 0.0188(2) Uani 1 1 d . . . . .
H35 H 0.4651 -0.0439 0.6294 0.023 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
Ni1 P1 2.1341(4) . ?
Ni1 C1 1.8434(13) . ?
Ni1 C13 2.1275(14) . ?
Ni1 C14 2.0869(14) . ?
Ni1 C15 2.1512(15) . ?
Ni1 C16 2.0952(14) . ?
Ni1 C17 2.1101(14) . ?
P1 C18 1.8265(13) . ?
P1 C24 1.8210(13) . ?
P1 C30 1.8233(13) . ?
O1 N1 1.2319(17) . ?
O2 N1 1.2283(17) . ?
N1 C6 1.4577(17) . ?
C1 C2 1.2170(18) . ?
C2 C3 1.4269(18) . ?
C3 C4 1.3836(19) . ?
C3 C12 1.4401(18) . ?
C4 H4 0.9300 . ?
C4 C5 1.3965(18) . ?
C5 H5 0.9300 . ?
C5 C6 1.369(2) . ?
C6 C7 1.4273(19) . ?
C7 C8 1.4179(19) . ?
C7 C12 1.4296(17) . ?
C8 H8 0.9300 . ?
C8 C9 1.369(2) . ?
C9 H9 0.9300 . ?
C9 C10 1.406(2) . ?
C10 H10 0.9300 . ?
C10 C11 1.368(2) . ?
C11 H11 0.9300 . ?
C11 C12 1.4138(19) . ?
C13 H13 0.9300 . ?
C13 C14 1.432(2) . ?
C13 C17 1.387(2) . ?
C14 H14 0.9300 . ?
C14 C15 1.416(2) . ?
C15 H15 0.9300 . ?
C15 C16 1.400(2) . ?
C16 H16 0.9300 . ?
C16 C17 1.429(2) . ?
C17 H17 0.9300 . ?
C18 C19 1.3936(19) . ?
C18 C23 1.3940(19) . ?
C19 H19 0.9300 . ?
C19 C20 1.393(2) . ?
C20 H20 0.9300 . ?
C20 C21 1.381(2) . ?
C21 H21 0.9300 . ?
C21 C22 1.384(2) . ?
C22 H22 0.9300 . ?
C22 C23 1.3898(19) . ?
C23 H23 0.9300 . ?
C24 C25 1.3999(19) . ?
C24 C29 1.3953(18) . ?
C25 H25 0.9300 . ?
C25 C26 1.3908(19) . ?
C26 H26 0.9300 . ?
C26 C27 1.386(2) . ?
C27 H27 0.9300 . ?
C27 C28 1.387(2) . ?
C28 H28 0.9300 . ?
C28 C29 1.3890(19) . ?
C29 H29 0.9300 . ?
C30 C31 1.3964(19) . ?
C30 C35 1.3957(18) . ?
C31 H31 0.9300 . ?
C31 C32 1.389(2) . ?
C32 H32 0.9300 . ?
C32 C33 1.388(2) . ?
C33 H33 0.9300 . ?
C33 C34 1.382(2) . ?
C34 H34 0.9300 . ?
C34 C35 1.3920(19) . ?
C35 H35 0.9300 . ?

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 Ni1 C15 133.90(5) . . ?
C1 Ni1 P1 92.56(4) . . ?
C1 Ni1 C13 109.86(6) . . ?
C1 Ni1 C14 98.71(6) . . ?
C1 Ni1 C15 122.57(6) . . ?
C1 Ni1 C16 161.05(6) . . ?
C1 Ni1 C17 144.96(6) . . ?
C13 Ni1 P1 133.74(4) . . ?
C13 Ni1 C15 65.33(6) . . ?
C14 Ni1 P1 168.59(4) . . ?
C14 Ni1 C13 39.70(6) . . ?
C14 Ni1 C15 38.99(6) . . ?
C14 Ni1 C16 65.50(6) . . ?
C14 Ni1 C17 65.61(6) . . ?
C16 Ni1 P1 103.74(5) . . ?
C16 Ni1 C13 65.34(6) . . ?
C16 Ni1 C15 38.48(7) . . ?
C16 Ni1 C17 39.73(7) . . ?
C17 Ni1 P1 103.88(4) . . ?
C17 Ni1 C13 38.21(6) . . ?
C17 Ni1 C15 65.31(7) . . ?
C18 P1 Ni1 112.85(4) . . ?
C24 P1 Ni1 116.26(4) . . ?
C24 P1 C18 104.95(6) . . ?
C24 P1 C30 107.49(6) . . ?
C30 P1 Ni1 112.39(4) . . ?
C30 P1 C18 101.62(6) . . ?
O1 N1 C6 118.35(12) . . ?
O2 N1 O1 122.89(12) . . ?
O2 N1 C6 118.75(12) . . ?
C2 C1 Ni1 176.17(12) . . ?
C1 C2 C3 173.66(14) . . ?
C2 C3 C12 120.73(12) . . ?
C4 C3 C2 120.36(12) . . ?
C4 C3 C12 118.89(12) . . ?
C3 C4 H4 119.5 . . ?
C3 C4 C5 120.99(13) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 H5 119.9 . . ?
C6 C5 C4 120.11(13) . . ?
C6 C5 H5 119.9 . . ?
C5 C6 N1 115.41(12) . . ?
C5 C6 C7 122.59(12) . . ?
C7 C6 N1 121.97(12) . . ?
C6 C7 C12 116.27(12) . . ?
C8 C7 C6 125.12(12) . . ?
C8 C7 C12 118.44(12) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 C7 120.52(13) . . ?
C9 C8 H8 119.7 . . ?
C8 C9 H9 119.5 . . ?
C8 C9 C10 121.01(13) . . ?
C10 C9 H9 119.5 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 119.96(13) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 119.6 . . ?
C10 C11 C12 120.84(12) . . ?
C12 C11 H11 119.6 . . ?
C7 C12 C3 120.63(12) . . ?
C11 C12 C3 120.15(12) . . ?
C11 C12 C7 119.19(12) . . ?
Ni1 C13 H13 126.5 . . ?
C14 C13 Ni1 68.62(8) . . ?
C14 C13 H13 126.2 . . ?
C17 C13 Ni1 70.22(8) . . ?
C17 C13 H13 126.2 . . ?
C17 C13 C14 107.55(14) . . ?
Ni1 C14 H14 121.3 . . ?
C13 C14 Ni1 71.68(8) . . ?
C13 C14 H14 125.8 . . ?
C15 C14 Ni1 72.96(9) . . ?
C15 C14 C13 108.42(14) . . ?
C15 C14 H14 125.8 . . ?
Ni1 C15 H15 128.3 . . ?
C14 C15 Ni1 68.05(8) . . ?
C14 C15 H15 126.5 . . ?
C16 C15 Ni1 68.60(8) . . ?
C16 C15 C14 106.93(15) . . ?
C16 C15 H15 126.5 . . ?
Ni1 C16 H16 122.4 . . ?
C15 C16 Ni1 72.92(9) . . ?
C15 C16 H16 125.6 . . ?
C15 C16 C17 108.73(14) . . ?
C17 C16 Ni1 70.70(8) . . ?
C17 C16 H16 125.6 . . ?
Ni1 C17 H17 124.5 . . ?
C13 C17 Ni1 71.58(9) . . ?
C13 C17 C16 108.07(14) . . ?
C13 C17 H17 126.0 . . ?
C16 C17 Ni1 69.57(8) . . ?
C16 C17 H17 126.0 . . ?
C19 C18 P1 120.67(11) . . ?
C19 C18 C23 119.03(12) . . ?
C23 C18 P1 119.94(10) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.27(14) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.23(14) . . ?
C21 C20 H20 119.9 . . ?
C20 C21 H21 120.1 . . ?
C20 C21 C22 119.86(13) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.27(14) . . ?
C23 C22 H22 119.9 . . ?
C18 C23 H23 119.8 . . ?
C22 C23 C18 120.32(13) . . ?
C22 C23 H23 119.8 . . ?
C25 C24 P1 121.88(10) . . ?
C29 C24 P1 119.11(10) . . ?
C29 C24 C25 119.01(12) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 C24 120.20(13) . . ?
C26 C25 H25 119.9 . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.34(13) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 H27 120.1 . . ?
C26 C27 C28 119.71(13) . . ?
C28 C27 H27 120.1 . . ?
C27 C28 H28 119.8 . . ?
C27 C28 C29 120.37(13) . . ?
C29 C28 H28 119.8 . . ?
C24 C29 H29 119.8 . . ?
C28 C29 C24 120.36(13) . . ?
C28 C29 H29 119.8 . . ?
C31 C30 P1 122.15(10) . . ?
C35 C30 P1 118.23(10) . . ?
C35 C30 C31 119.27(12) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 C30 120.15(13) . . ?
C32 C31 H31 119.9 . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 120.04(14) . . ?
C33 C32 H32 120.0 . . ?
C32 C33 H33 119.8 . . ?
C34 C33 C32 120.34(13) . . ?
C34 C33 H33 119.8 . . ?
C33 C34 H34 120.1 . . ?
C33 C34 C35 119.88(13) . . ?
C35 C34 H34 120.1 . . ?
C30 C35 H35 119.8 . . ?
C34 C35 C30 120.32(13) . . ?
C34 C35 H35 119.8 . . ?

_shelx_SHELXL_version_number     2014/7
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
13 2 7 0.2011 12.9359 1.6411 6.6690 -0.2803 0.2654 0.9225
0 -14 -1 0.1448 0.3550 -14.0356 -0.5698 0.6809 -0.6463 0.3444
-10 -10 -5 0.2152 -9.7865 -9.7008 -5.4977 0.6258 -0.5934 -0.5062
-13 2 -6 0.2188 -12.7422 2.0012 -6.3758 0.0992 -0.0935 -0.9907
-1 14 0 0.1886 -0.7754 13.9953 0.3538 -0.6724 0.6383 -0.3747
12 -4 2 0.2178 12.1499 -3.7061 1.8614 0.1220 0.1599 0.9796
0 -1 20 0.1075 -0.0306 -0.5974 20.3876 -0.6083 -0.7927 0.0400
-11 3 4 0.1733 -11.0418 3.1879 4.3641 -0.2914 -0.3806 -0.8776
0 1 -20 0.1075 0.0306 0.5974 -20.3876 0.6083 0.7927 -0.0400

_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_GM253
_database_code_depnum_ccdc_archive 'CCDC 1452966'
_audit_update_record             
;
2016-02-11 deposited with the CCDC.
2018-02-16 downloaded from the CCDC.
;
_audit_creation_date             2016-01-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H28 N Ni O2 P'
_chemical_formula_sum            'C39 H28 N Ni O2 P'
_chemical_formula_weight         632.30
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H15 N2 P2 Ru1 Cl1 F6'
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'
Ni Ni 0.3393 1.1124 '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      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                   10.6301(4)
_cell_length_b                   11.3860(5)
_cell_length_c                   13.7945(7)
_cell_angle_alpha                77.211(4)
_cell_angle_beta                 69.077(4)
_cell_angle_gamma                75.124(4)
_cell_volume                     1491.62(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6159
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      29.1620
_cell_measurement_theta_min      2.0710
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.742
_exptl_absorpt_correction_T_max  0.951
_exptl_absorpt_correction_T_min  0.922
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.2994
_exptl_crystal_size_mid          0.2255
_exptl_crystal_size_min          0.1645
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_av_unetI/netI     0.0427
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.811
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12563
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.811
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.837
_diffrn_reflns_theta_min         1.870
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3744
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.811
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -17.00   66.00   1.0000   11.3400
omega____ theta____ kappa____ phi______ frames
    -      -13.6928   37.0000   90.0000 83

#__ type_ start__ end____ width___ exp.time_
  2 omega  -83.00   16.00   1.0000   11.3400
omega____ theta____ kappa____ phi______ frames
    -      -13.6928  -77.0000 -180.0000 99

#__ type_ start__ end____ width___ exp.time_
  3 omega   66.00   97.00   1.0000   11.3400
omega____ theta____ kappa____ phi______ frames
    -       13.9272 -178.0000 -150.0000 31

#__ type_ start__ end____ width___ exp.time_
  4 omega  -92.00   18.00   1.0000   11.3400
omega____ theta____ kappa____ phi______ frames
    -      -13.6928  -57.0000  -60.0000 110
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0326513000
_diffrn_orient_matrix_UB_12      0.0520487000
_diffrn_orient_matrix_UB_13      -0.0273658000
_diffrn_orient_matrix_UB_21      0.0161499000
_diffrn_orient_matrix_UB_22      -0.0331898000
_diffrn_orient_matrix_UB_23      -0.0421552000
_diffrn_orient_matrix_UB_31      -0.0630716000
_diffrn_orient_matrix_UB_32      -0.0207720000
_diffrn_orient_matrix_UB_33      0.0238389000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5763
_reflns_number_total             6947
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.384
_refine_diff_density_min         -0.337
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         6947
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0376
_refine_ls_restrained_S_all      1.049
_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)+(0.0251P)²+0.8870P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0759
_refine_ls_wR_factor_ref         0.0842
_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:
 C5(H5), C6(H6), C7(H7), C8(H8), C12(H12), C13(H13), C14(H14), C15(H15),
 C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C23(H23), C24(H24), C25(H25),
  C26(H26), C27(H27), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33),
 C35(H35), C36(H36), C37(H37), C38(H38), C39(H39)
;
_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
Ni1 Ni 1.19340(3) 0.36294(2) 0.10737(2) 0.01972(8) Uani 1 1 d . . . . .
P1 P 1.14140(5) 0.39441(5) 0.26522(4) 0.01850(11) Uani 1 1 d . . . . .
O1 O 0.45110(18) 0.01624(17) 0.15345(15) 0.0477(5) Uani 1 1 d . . . . .
O2 O 0.52660(18) -0.10064(14) 0.27526(14) 0.0429(4) Uani 1 1 d . . . . .
N1 N 0.52817(19) -0.01110(17) 0.20626(15) 0.0313(4) Uani 1 1 d . . . . .
C1 C 1.0419(2) 0.29594(18) 0.13464(15) 0.0217(4) Uani 1 1 d . . . . .
C2 C 0.9453(2) 0.25123(18) 0.14429(15) 0.0218(4) Uani 1 1 d . . . . .
C3 C 0.83476(19) 0.19414(17) 0.15668(15) 0.0200(4) Uani 1 1 d . . . . .
C4 C 0.8309(2) 0.14569(17) 0.07187(15) 0.0213(4) Uani 1 1 d . . . . .
C5 C 0.9324(2) 0.15853(19) -0.02850(16) 0.0274(5) Uani 1 1 d . . . . .
H5 H 1.0011 0.2010 -0.0389 0.033 Uiso 1 1 calc R . . . .
C6 C 0.9306(2) 0.1099(2) -0.10936(17) 0.0332(5) Uani 1 1 d . . . . .
H6 H 0.9973 0.1199 -0.1745 0.040 Uiso 1 1 calc R . . . .
C7 C 0.8272(3) 0.0440(2) -0.09463(18) 0.0355(5) Uani 1 1 d . . . . .
H7 H 0.8274 0.0100 -0.1501 0.043 Uiso 1 1 calc R . . . .
C8 C 0.7283(2) 0.0299(2) -0.00067(18) 0.0313(5) Uani 1 1 d . . . . .
H8 H 0.6612 -0.0135 0.0073 0.038 Uiso 1 1 calc R . . . .
C9 C 0.7249(2) 0.08031(17) 0.08637(16) 0.0233(4) Uani 1 1 d . . . . .
C10 C 0.6294(2) 0.06552(17) 0.18689(17) 0.0238(4) Uani 1 1 d . . . . .
C11 C 0.6259(2) 0.11599(17) 0.27202(16) 0.0225(4) Uani 1 1 d . . . . .
C12 C 0.5235(2) 0.10797(19) 0.37242(17) 0.0274(5) Uani 1 1 d . . . . .
H12 H 0.4547 0.0648 0.3848 0.033 Uiso 1 1 calc R . . . .
C13 C 0.5247(2) 0.1622(2) 0.45020(17) 0.0297(5) Uani 1 1 d . . . . .
H13 H 0.4571 0.1552 0.5152 0.036 Uiso 1 1 calc R . . . .
C14 C 0.6278(2) 0.2294(2) 0.43343(17) 0.0299(5) Uani 1 1 d . . . . .
H14 H 0.6277 0.2664 0.4872 0.036 Uiso 1 1 calc R . . . .
C15 C 0.7269(2) 0.23956(18) 0.33853(16) 0.0248(4) Uani 1 1 d . . . . .
H15 H 0.7939 0.2841 0.3281 0.030 Uiso 1 1 calc R . . . .
C16 C 0.7305(2) 0.18391(17) 0.25493(15) 0.0204(4) Uani 1 1 d . . . . .
C17 C 1.2851(2) 0.3265(2) -0.04515(16) 0.0348(5) Uani 1 1 d . . . . .
H17 H 1.2551 0.2726 -0.0698 0.042 Uiso 1 1 calc R . . . .
C18 C 1.2328(2) 0.4545(2) -0.04888(17) 0.0367(6) Uani 1 1 d . . . . .
H18 H 1.1672 0.4997 -0.0799 0.044 Uiso 1 1 calc R . . . .
C19 C 1.2964(3) 0.4998(2) 0.00165(19) 0.0408(6) Uani 1 1 d . . . . .
H19 H 1.2813 0.5811 0.0115 0.049 Uiso 1 1 calc R . . . .
C20 C 1.3903(2) 0.3988(3) 0.03653(17) 0.0394(6) Uani 1 1 d . . . . .
H20 H 1.4436 0.4027 0.0761 0.047 Uiso 1 1 calc R . . . .
C21 C 1.3882(2) 0.2939(2) 0.00121(16) 0.0336(5) Uani 1 1 d . . . . .
H21 H 1.4447 0.2172 0.0074 0.040 Uiso 1 1 calc R . . . .
C22 C 1.2448(2) 0.49085(18) 0.28079(15) 0.0203(4) Uani 1 1 d . . . . .
C23 C 1.1978(2) 0.61571(19) 0.28549(18) 0.0317(5) Uani 1 1 d . . . . .
H23 H 1.1065 0.6506 0.2915 0.038 Uiso 1 1 calc R . . . .
C24 C 1.2869(3) 0.6888(2) 0.2813(2) 0.0394(6) Uani 1 1 d . . . . .
H24 H 1.2551 0.7725 0.2838 0.047 Uiso 1 1 calc R . . . .
C25 C 1.4220(2) 0.6378(2) 0.27333(17) 0.0327(5) Uani 1 1 d . . . . .
H25 H 1.4815 0.6873 0.2693 0.039 Uiso 1 1 calc R . . . .
C26 C 1.4688(2) 0.5134(2) 0.27134(16) 0.0278(5) Uani 1 1 d . . . . .
H26 H 1.5595 0.4787 0.2675 0.033 Uiso 1 1 calc R . . . .
C27 C 1.3809(2) 0.43996(19) 0.27507(15) 0.0239(4) Uani 1 1 d . . . . .
H27 H 1.4131 0.3561 0.2737 0.029 Uiso 1 1 calc R . . . .
C28 C 0.9644(2) 0.47521(19) 0.31526(15) 0.0235(4) Uani 1 1 d . . . . .
C29 C 0.9173(2) 0.5758(2) 0.24991(17) 0.0329(5) Uani 1 1 d . . . . .
H29 H 0.9751 0.5981 0.1830 0.039 Uiso 1 1 calc R . . . .
C30 C 0.7847(3) 0.6426(3) 0.2843(2) 0.0445(6) Uani 1 1 d . . . . .
H30 H 0.7548 0.7117 0.2416 0.053 Uiso 1 1 calc R . . . .
C31 C 0.6969(3) 0.6065(3) 0.3818(2) 0.0461(7) Uani 1 1 d . . . . .
H31 H 0.6074 0.6504 0.4042 0.055 Uiso 1 1 calc R . . . .
C32 C 0.7411(2) 0.5062(2) 0.44607(19) 0.0387(6) Uani 1 1 d . . . . .
H32 H 0.6812 0.4820 0.5115 0.046 Uiso 1 1 calc R . . . .
C33 C 0.8752(2) 0.4408(2) 0.41353(17) 0.0294(5) Uani 1 1 d . . . . .
H33 H 0.9053 0.3738 0.4578 0.035 Uiso 1 1 calc R . . . .
C34 C 1.1559(2) 0.25980(18) 0.36337(15) 0.0216(4) Uani 1 1 d . . . . .
C35 C 1.1545(2) 0.2711(2) 0.46213(16) 0.0280(5) Uani 1 1 d . . . . .
H35 H 1.1529 0.3474 0.4768 0.034 Uiso 1 1 calc R . . . .
C36 C 1.1555(2) 0.1696(2) 0.53873(17) 0.0339(5) Uani 1 1 d . . . . .
H36 H 1.1537 0.1780 0.6048 0.041 Uiso 1 1 calc R . . . .
C37 C 1.1592(2) 0.0561(2) 0.51728(19) 0.0372(6) Uani 1 1 d . . . . .
H37 H 1.1585 -0.0119 0.5691 0.045 Uiso 1 1 calc R . . . .
C38 C 1.1637(2) 0.0432(2) 0.4187(2) 0.0381(6) Uani 1 1 d . . . . .
H38 H 1.1684 -0.0340 0.4040 0.046 Uiso 1 1 calc R . . . .
C39 C 1.1615(2) 0.14454(19) 0.34146(17) 0.0282(5) Uani 1 1 d . . . . .
H39 H 1.1638 0.1355 0.2754 0.034 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
Ni1 P1 2.1352(6) . ?
Ni1 C1 1.8403(19) . ?
Ni1 C17 2.065(2) . ?
Ni1 C18 2.120(2) . ?
Ni1 C19 2.117(2) . ?
Ni1 C20 2.075(2) . ?
Ni1 C21 2.135(2) . ?
P1 C22 1.8307(18) . ?
P1 C28 1.824(2) . ?
P1 C34 1.8208(19) . ?
O1 N1 1.222(2) . ?
O2 N1 1.230(2) . ?
N1 C10 1.471(2) . ?
C1 C2 1.213(3) . ?
C2 C3 1.426(2) . ?
C3 C4 1.417(3) . ?
C3 C16 1.415(3) . ?
C4 C5 1.424(3) . ?
C4 C9 1.438(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.358(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.417(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.354(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.427(3) . ?
C9 C10 1.400(3) . ?
C10 C11 1.403(3) . ?
C11 C12 1.425(3) . ?
C11 C16 1.436(2) . ?
C12 H12 0.9300 . ?
C12 C13 1.356(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.419(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.359(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.419(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.417(3) . ?
C17 C21 1.392(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.373(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.436(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.394(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.389(3) . ?
C22 C27 1.395(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.392(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.378(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.379(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.387(3) . ?
C27 H27 0.9300 . ?
C28 C29 1.395(3) . ?
C28 C33 1.388(3) . ?
C29 H29 0.9300 . ?
C29 C30 1.387(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.381(4) . ?
C31 H31 0.9300 . ?
C31 C32 1.372(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.391(3) . ?
C33 H33 0.9300 . ?
C34 C35 1.391(3) . ?
C34 C39 1.393(3) . ?
C35 H35 0.9300 . ?
C35 C36 1.383(3) . ?
C36 H36 0.9300 . ?
C36 C37 1.376(3) . ?
C37 H37 0.9300 . ?
C37 C38 1.382(3) . ?
C38 H38 0.9300 . ?
C38 C39 1.388(3) . ?
C39 H39 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ni1 P1 93.91(6) . . ?
C1 Ni1 C17 96.07(9) . . ?
C1 Ni1 C18 105.56(9) . . ?
C1 Ni1 C19 140.27(10) . . ?
C1 Ni1 C20 159.92(10) . . ?
C1 Ni1 C21 121.70(9) . . ?
C17 Ni1 P1 168.11(7) . . ?
C17 Ni1 C18 39.56(9) . . ?
C17 Ni1 C19 65.12(9) . . ?
C17 Ni1 C20 65.27(9) . . ?
C17 Ni1 C21 38.66(9) . . ?
C18 Ni1 P1 142.23(7) . . ?
C18 Ni1 C21 65.21(9) . . ?
C19 Ni1 P1 110.29(7) . . ?
C19 Ni1 C18 37.80(9) . . ?
C19 Ni1 C21 65.39(9) . . ?
C20 Ni1 P1 103.90(7) . . ?
C20 Ni1 C18 65.35(9) . . ?
C20 Ni1 C19 40.03(10) . . ?
C20 Ni1 C21 38.63(9) . . ?
C21 Ni1 P1 129.64(6) . . ?
C22 P1 Ni1 113.48(6) . . ?
C28 P1 Ni1 112.14(6) . . ?
C28 P1 C22 104.60(9) . . ?
C34 P1 Ni1 117.03(7) . . ?
C34 P1 C22 104.10(8) . . ?
C34 P1 C28 104.28(9) . . ?
O1 N1 O2 123.42(17) . . ?
O1 N1 C10 119.07(17) . . ?
O2 N1 C10 117.51(17) . . ?
C2 C1 Ni1 174.86(17) . . ?
C1 C2 C3 177.8(2) . . ?
C4 C3 C2 120.22(18) . . ?
C16 C3 C2 119.54(17) . . ?
C16 C3 C4 120.23(16) . . ?
C3 C4 C5 121.08(17) . . ?
C3 C4 C9 120.28(18) . . ?
C5 C4 C9 118.64(18) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 C4 121.2(2) . . ?
C6 C5 H5 119.4 . . ?
C5 C6 H6 119.9 . . ?
C5 C6 C7 120.1(2) . . ?
C7 C6 H6 119.9 . . ?
C6 C7 H7 119.6 . . ?
C8 C7 C6 120.7(2) . . ?
C8 C7 H7 119.6 . . ?
C7 C8 H8 119.4 . . ?
C7 C8 C9 121.3(2) . . ?
C9 C8 H8 119.4 . . ?
C8 C9 C4 118.01(19) . . ?
C10 C9 C4 117.29(17) . . ?
C10 C9 C8 124.62(18) . . ?
C9 C10 N1 118.30(18) . . ?
C9 C10 C11 124.38(17) . . ?
C11 C10 N1 117.29(18) . . ?
C10 C11 C12 124.51(18) . . ?
C10 C11 C16 117.29(18) . . ?
C12 C11 C16 118.17(18) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 C11 121.18(18) . . ?
C13 C12 H12 119.4 . . ?
C12 C13 H13 119.6 . . ?
C12 C13 C14 120.7(2) . . ?
C14 C13 H13 119.6 . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.8(2) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 119.2 . . ?
C14 C15 C16 121.57(18) . . ?
C16 C15 H15 119.2 . . ?
C3 C16 C11 120.31(17) . . ?
C3 C16 C15 121.12(17) . . ?
C15 C16 C11 118.56(18) . . ?
Ni1 C17 H17 120.7 . . ?
C18 C17 Ni1 72.31(13) . . ?
C18 C17 H17 125.3 . . ?
C21 C17 Ni1 73.42(13) . . ?
C21 C17 H17 125.3 . . ?
C21 C17 C18 109.4(2) . . ?
Ni1 C18 H18 126.2 . . ?
C17 C18 Ni1 68.13(12) . . ?
C17 C18 H18 126.2 . . ?
C19 C18 Ni1 71.01(13) . . ?
C19 C18 C17 107.6(2) . . ?
C19 C18 H18 126.2 . . ?
Ni1 C19 H19 125.7 . . ?
C18 C19 Ni1 71.19(12) . . ?
C18 C19 H19 126.3 . . ?
C18 C19 C20 107.5(2) . . ?
C20 C19 Ni1 68.38(12) . . ?
C20 C19 H19 126.3 . . ?
Ni1 C20 H20 121.4 . . ?
C19 C20 Ni1 71.59(12) . . ?
C19 C20 H20 125.7 . . ?
C21 C20 Ni1 73.03(12) . . ?
C21 C20 C19 108.6(2) . . ?
C21 C20 H20 125.7 . . ?
Ni1 C21 H21 128.5 . . ?
C17 C21 Ni1 67.93(13) . . ?
C17 C21 C20 106.5(2) . . ?
C17 C21 H21 126.7 . . ?
C20 C21 Ni1 68.33(13) . . ?
C20 C21 H21 126.7 . . ?
C23 C22 P1 122.27(15) . . ?
C23 C22 C27 118.85(18) . . ?
C27 C22 P1 118.42(15) . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.2(2) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.4(2) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 119.93(19) . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 120.1(2) . . ?
C27 C26 H26 120.0 . . ?
C22 C27 H27 119.7 . . ?
C26 C27 C22 120.54(19) . . ?
C26 C27 H27 119.7 . . ?
C29 C28 P1 117.52(16) . . ?
C33 C28 P1 123.45(17) . . ?
C33 C28 C29 119.0(2) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.3(2) . . ?
C30 C29 H29 119.9 . . ?
C29 C30 H30 120.1 . . ?
C31 C30 C29 119.9(2) . . ?
C31 C30 H30 120.1 . . ?
C30 C31 H31 119.8 . . ?
C32 C31 C30 120.4(2) . . ?
C32 C31 H31 119.8 . . ?
C31 C32 H32 120.0 . . ?
C31 C32 C33 120.1(2) . . ?
C33 C32 H32 120.0 . . ?
C28 C33 C32 120.3(2) . . ?
C28 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C35 C34 P1 120.91(15) . . ?
C35 C34 C39 119.29(18) . . ?
C39 C34 P1 119.72(15) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 C34 120.5(2) . . ?
C36 C35 H35 119.7 . . ?
C35 C36 H36 120.0 . . ?
C37 C36 C35 120.0(2) . . ?
C37 C36 H36 120.0 . . ?
C36 C37 H37 120.0 . . ?
C36 C37 C38 120.0(2) . . ?
C38 C37 H37 120.0 . . ?
C37 C38 H38 119.8 . . ?
C37 C38 C39 120.5(2) . . ?
C39 C38 H38 119.8 . . ?
C34 C39 H39 120.2 . . ?
C38 C39 C34 119.6(2) . . ?
C38 C39 H39 120.2 . . ?

_shelx_SHELXL_version_number     2014/7
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-15 -6 -8 0.1197 -14.8958 -5.7665 -7.5919 0.3940 0.2709 0.8783
-1 5 -16 0.1204 -0.5356 5.1906 -16.2179 0.7315 0.5027 -0.4607
11 8 -6 0.1426 10.5799 7.8342 -5.6508 0.2169 0.1491 -0.9647
15 6 6 0.1246 14.8242 6.1875 6.2299 -0.3325 -0.2286 -0.9150
-1 -6 15 0.1303 -1.4404 -5.9221 15.1122 -0.6748 -0.4638 0.5741
-9 7 7 0.1060 -8.7784 7.1061 7.0519 0.4635 -0.6749 0.5742
2 16 7 0.0875 1.9270 15.5416 7.3244 0.5456 -0.7935 -0.2698
13 3 -3 0.1141 12.8527 3.0276 -3.3563 -0.1702 0.2486 -0.9535
-1 -15 -7 0.0739 -1.2994 -15.3521 -7.4666 -0.5523 0.8033 0.2229
-13 -12 -7 0.1081 -12.7350 -11.6792 -7.4737 0.0125 0.4970 0.8677
-1 8 16 0.0902 -0.8159 7.6333 16.4135 -0.0252 -0.9584 0.2842
10 13 13 0.1030 9.6747 12.7194 13.4308 -0.0214 -0.8321 -0.5542
12 6 -4 0.1412 12.1957 5.6056 -4.0867 0.0054 0.1832 -0.9831
1 -8 -16 0.0880 0.6396 -7.7679 -16.4625 0.0253 0.9621 -0.2714
-15 -3 -3 0.1216 -14.6196 -3.2598 -2.7917 0.3841 -0.0102 0.9232
-1 12 -9 0.1103 -0.7644 12.0703 -9.2364 0.9060 -0.0236 -0.4227
15 3 3 0.1017 14.6481 2.9776 3.0115 -0.4057 0.0108 -0.9139
0 -12 9 0.1197 -0.1459 -12.2178 9.0214 -0.8780 0.0229 0.4780

_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_GM391
_database_code_depnum_ccdc_archive 'CCDC 1452965'
_audit_update_record             
;
2016-02-11 deposited with the CCDC.
2018-02-16 downloaded from the CCDC.
;
_audit_creation_date             2016-01-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C57 H43 N O2 P2 Ru'
_chemical_formula_sum            'C57 H43 N O2 P2 Ru'
_chemical_formula_weight         936.93
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C57 H43 Ru1 O1 N1 P2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 '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                   10.87123(14)
_cell_length_b                   10.86302(14)
_cell_length_c                   38.6139(5)
_cell_angle_alpha                90
_cell_angle_beta                 91.7520(11)
_cell_angle_gamma                90
_cell_volume                     4557.96(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    19778
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.1280
_cell_measurement_theta_min      4.0550
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.791
_exptl_absorpt_correction_T_max  0.905
_exptl_absorpt_correction_T_min  0.877
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1928
_exptl_crystal_size_max          0.223
_exptl_crystal_size_mid          0.1758
_exptl_crystal_size_min          0.1518
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            32218
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.405
_diffrn_reflns_theta_min         4.068
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1297
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   19.00   93.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0254   57.0000    0.0000 74

#__ type_ start__ end____ width___ exp.time_
  2 omega   61.00   90.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   60.0000 29

#__ type_ start__ end____ width___ exp.time_
  3 omega  111.00  140.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000    0.0000   90.0000 29

#__ type_ start__ end____ width___ exp.time_
  4 omega  150.00  176.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000    0.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
  5 omega  109.00  134.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000  120.0000 25

#__ type_ start__ end____ width___ exp.time_
  6 omega  107.00  134.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -15.0000   60.0000 27

#__ type_ start__ end____ width___ exp.time_
  7 omega   90.00  116.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000  120.0000 26

#__ type_ start__ end____ width___ exp.time_
  8 omega   83.00  109.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
  9 omega   75.00  109.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -95.0000    0.0000 34

#__ type_ start__ end____ width___ exp.time_
 10 omega   73.00   98.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  -30.0000 25

#__ type_ start__ end____ width___ exp.time_
 11 omega   80.00  106.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
 12 omega   86.00  134.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000 -180.0000 48

#__ type_ start__ end____ width___ exp.time_
 13 omega   53.00   78.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000  -90.0000 25

#__ type_ start__ end____ width___ exp.time_
 14 omega   43.00   87.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000 -150.0000 44

#__ type_ start__ end____ width___ exp.time_
 15 omega   44.00   90.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000 -150.0000 46

#__ type_ start__ end____ width___ exp.time_
 16 omega   43.00   78.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -90.0000 35

#__ type_ start__ end____ width___ exp.time_
 17 omega   37.00   88.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -15.0000  -30.0000 51

#__ type_ start__ end____ width___ exp.time_
 18 omega   38.00   82.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -15.0000   60.0000 44

#__ type_ start__ end____ width___ exp.time_
 19 omega   60.00   86.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000  120.0000 26

#__ type_ start__ end____ width___ exp.time_
 20 omega   59.00   85.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000  120.0000 26

#__ type_ start__ end____ width___ exp.time_
 21 omega   65.00  104.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -95.0000  120.0000 39

#__ type_ start__ end____ width___ exp.time_
 22 omega   55.00   81.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -95.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
 23 omega   40.00   97.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -95.0000   90.0000 57

#__ type_ start__ end____ width___ exp.time_
 24 omega   40.00   65.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   90.0000 25

#__ type_ start__ end____ width___ exp.time_
 25 omega   40.00   91.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000    0.0000   90.0000 51

#__ type_ start__ end____ width___ exp.time_
 26 omega  103.00  130.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  150.0000 27

#__ type_ start__ end____ width___ exp.time_
 27 omega   70.00   96.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0254    0.0000  150.0000 26

#__ type_ start__ end____ width___ exp.time_
 28 omega   26.00   53.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0254 -125.0000  -30.0000 27

#__ type_ start__ end____ width___ exp.time_
 29 omega    9.00   75.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0254  -99.0000 -120.0000 66

#__ type_ start__ end____ width___ exp.time_
 30 omega  102.00  149.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000  -90.0000 47

#__ type_ start__ end____ width___ exp.time_
 31 omega  105.00  150.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000 -150.0000 45

#__ type_ start__ end____ width___ exp.time_
 32 omega   91.00  117.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
 33 omega   90.00  128.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -150.0000 38

#__ type_ start__ end____ width___ exp.time_
 34 omega   44.00   71.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -120.0000 27

#__ type_ start__ end____ width___ exp.time_
 35 omega   41.00   97.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -95.0000 -180.0000 56

#__ type_ start__ end____ width___ exp.time_
 36 omega  -23.00   48.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0254  -38.0000  120.0000 71

#__ type_ start__ end____ width___ exp.time_
 37 omega  -16.00   60.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0254    0.0000  150.0000 76

#__ type_ start__ end____ width___ exp.time_
 38 omega   79.00  105.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  178.0000   60.0000 26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.1081356000
_diffrn_orient_matrix_UB_12      -0.0810779000
_diffrn_orient_matrix_UB_13      -0.0130046000
_diffrn_orient_matrix_UB_21      0.0914282000
_diffrn_orient_matrix_UB_22      -0.0997905000
_diffrn_orient_matrix_UB_23      -0.0110729000
_diffrn_orient_matrix_UB_31      -0.0060059000
_diffrn_orient_matrix_UB_32      -0.0597715000
_diffrn_orient_matrix_UB_33      0.0360989000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8696
_reflns_number_total             8970
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.181
_refine_diff_density_min         -1.043
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         8970
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0429
_refine_ls_restrained_S_all      1.155
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0091P)²+13.7329P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0958
_refine_ls_wR_factor_ref         0.0966
_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:
 C5(H5), C6(H6), C7(H7), C8(H8), C12(H12), C13(H13), C14(H14), C15(H15),
 C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C23(H23), C24(H24), C25(H25),
  C26(H26), C27(H27), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33),
 C35(H35), C36(H36), C37(H37), C38(H38), C39(H39), C41(H41), C42(H42), C43(H43),
  C44(H44), C45(H45), C47(H47), C48(H48), C49(H49), C50(H50), C51(H51),
 C53(H53), C54(H54), C55(H55), C56(H56), C57(H57)
;
_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 0.61638(2) 0.88790(2) 0.58961(2) 0.01955(7) Uani 1 1 d . . . . .
P1 P 0.78305(7) 0.78064(7) 0.57038(2) 0.01885(15) Uani 1 1 d . . . . .
P2 P 0.47300(7) 0.73962(7) 0.60069(2) 0.01995(16) Uani 1 1 d . . . . .
O1 O 0.8292(4) 0.8686(5) 0.83220(8) 0.0833(14) Uani 1 1 d . . . . .
O2 O 0.7217(4) 0.7048(3) 0.82652(8) 0.0612(9) Uani 1 1 d . . . . .
N1 N 0.7719(3) 0.7938(4) 0.81456(8) 0.0436(8) Uani 1 1 d . . . . .
C1 C 0.6834(3) 0.8673(3) 0.63815(8) 0.0231(6) Uani 1 1 d . . . . .
C2 C 0.7150(3) 0.8625(3) 0.66847(9) 0.0277(7) Uani 1 1 d . . . . .
C3 C 0.7355(3) 0.8492(3) 0.70504(8) 0.0278(7) Uani 1 1 d . . . . .
C4 C 0.8044(3) 0.7482(3) 0.71844(9) 0.0292(7) Uani 1 1 d . . . . .
C5 C 0.8629(3) 0.6635(4) 0.69625(9) 0.0334(8) Uani 1 1 d . . . . .
H5 H 0.8550 0.6740 0.6724 0.040 Uiso 1 1 calc R . . . .
C6 C 0.9301(4) 0.5674(4) 0.70914(11) 0.0416(9) Uani 1 1 d . . . . .
H6 H 0.9678 0.5136 0.6940 0.050 Uiso 1 1 calc R . . . .
C7 C 0.9430(4) 0.5486(4) 0.74533(11) 0.0470(10) Uani 1 1 d . . . . .
H7 H 0.9898 0.4831 0.7539 0.056 Uiso 1 1 calc R . . . .
C8 C 0.8870(4) 0.6264(4) 0.76769(10) 0.0424(9) Uani 1 1 d . . . . .
H8 H 0.8948 0.6123 0.7914 0.051 Uiso 1 1 calc R . . . .
C9 C 0.8164(3) 0.7294(4) 0.75525(9) 0.0325(8) Uani 1 1 d . . . . .
C10 C 0.7610(3) 0.8153(4) 0.77684(8) 0.0335(8) Uani 1 1 d . . . . .
C11 C 0.6960(3) 0.9180(3) 0.76489(9) 0.0311(8) Uani 1 1 d . . . . .
C12 C 0.6400(4) 1.0067(4) 0.78703(10) 0.0411(9) Uani 1 1 d . . . . .
H12 H 0.6494 0.9988 0.8109 0.049 Uiso 1 1 calc R . . . .
C13 C 0.5737(5) 1.1016(4) 0.77361(11) 0.0484(11) Uani 1 1 d . . . . .
H13 H 0.5377 1.1575 0.7885 0.058 Uiso 1 1 calc R . . . .
C14 C 0.5583(5) 1.1172(4) 0.73755(11) 0.0496(11) Uani 1 1 d . . . . .
H14 H 0.5125 1.1831 0.7288 0.060 Uiso 1 1 calc R . . . .
C15 C 0.6103(4) 1.0361(4) 0.71556(10) 0.0408(9) Uani 1 1 d . . . . .
H15 H 0.5993 1.0472 0.6918 0.049 Uiso 1 1 calc R . . . .
C16 C 0.6813(3) 0.9342(3) 0.72810(8) 0.0301(7) Uani 1 1 d . . . . .
C17 C 0.6713(4) 1.0819(3) 0.57856(10) 0.0348(8) Uani 1 1 d . . . . .
H17 H 0.7490 1.1125 0.5846 0.042 Uiso 1 1 calc R . . . .
C18 C 0.5658(4) 1.0819(3) 0.59957(10) 0.0373(9) Uani 1 1 d . . . . .
H18 H 0.5628 1.1135 0.6219 0.045 Uiso 1 1 calc R . . . .
C19 C 0.4669(3) 1.0266(3) 0.58104(10) 0.0335(8) Uani 1 1 d . . . . .
H19 H 0.3879 1.0149 0.5890 0.040 Uiso 1 1 calc R . . . .
C20 C 0.5095(3) 0.9914(3) 0.54788(9) 0.0290(7) Uani 1 1 d . . . . .
H20 H 0.4635 0.9530 0.5303 0.035 Uiso 1 1 calc R . . . .
C21 C 0.6348(3) 1.0259(3) 0.54674(9) 0.0312(7) Uani 1 1 d . . . . .
H21 H 0.6853 1.0138 0.5280 0.037 Uiso 1 1 calc R . . . .
C22 C 0.7862(3) 0.7371(3) 0.52404(8) 0.0224(6) Uani 1 1 d . . . . .
C23 C 0.6860(3) 0.7601(3) 0.50166(8) 0.0259(7) Uani 1 1 d . . . . .
H23 H 0.6176 0.8015 0.5096 0.031 Uiso 1 1 calc R . . . .
C24 C 0.6883(3) 0.7213(3) 0.46734(9) 0.0309(7) Uani 1 1 d . . . . .
H24 H 0.6209 0.7363 0.4525 0.037 Uiso 1 1 calc R . . . .
C25 C 0.7893(3) 0.6609(3) 0.45520(9) 0.0313(8) Uani 1 1 d . . . . .
H25 H 0.7904 0.6362 0.4322 0.038 Uiso 1 1 calc R . . . .
C26 C 0.8897(3) 0.6368(3) 0.47724(9) 0.0293(7) Uani 1 1 d . . . . .
H26 H 0.9576 0.5951 0.4690 0.035 Uiso 1 1 calc R . . . .
C27 C 0.8885(3) 0.6751(3) 0.51164(8) 0.0259(7) Uani 1 1 d . . . . .
H27 H 0.9559 0.6594 0.5264 0.031 Uiso 1 1 calc R . . . .
C28 C 0.9139(3) 0.8870(3) 0.57580(8) 0.0223(6) Uani 1 1 d . . . . .
C29 C 0.9531(3) 0.9599(3) 0.54858(9) 0.0282(7) Uani 1 1 d . . . . .
H29 H 0.9202 0.9470 0.5264 0.034 Uiso 1 1 calc R . . . .
C30 C 1.0403(4) 1.0514(3) 0.55418(10) 0.0361(8) Uani 1 1 d . . . . .
H30 H 1.0642 1.1003 0.5358 0.043 Uiso 1 1 calc R . . . .
C31 C 1.0921(3) 1.0703(3) 0.58697(10) 0.0330(8) Uani 1 1 d . . . . .
H31 H 1.1516 1.1309 0.5906 0.040 Uiso 1 1 calc R . . . .
C32 C 1.0547(3) 0.9984(3) 0.61430(9) 0.0305(7) Uani 1 1 d . . . . .
H32 H 1.0894 1.0105 0.6364 0.037 Uiso 1 1 calc R . . . .
C33 C 0.9658(3) 0.9085(3) 0.60894(8) 0.0264(7) Uani 1 1 d . . . . .
H33 H 0.9401 0.8618 0.6276 0.032 Uiso 1 1 calc R . . . .
C34 C 0.8407(3) 0.6326(3) 0.58754(8) 0.0221(6) Uani 1 1 d . . . . .
C35 C 0.9586(3) 0.6136(3) 0.60137(9) 0.0292(7) Uani 1 1 d . . . . .
H35 H 1.0123 0.6797 0.6043 0.035 Uiso 1 1 calc R . . . .
C36 C 0.9965(4) 0.4953(4) 0.61087(9) 0.0351(8) Uani 1 1 d . . . . .
H36 H 1.0753 0.4834 0.6203 0.042 Uiso 1 1 calc R . . . .
C37 C 0.9192(4) 0.3963(3) 0.60645(9) 0.0357(8) Uani 1 1 d . . . . .
H37 H 0.9452 0.3179 0.6130 0.043 Uiso 1 1 calc R . . . .
C38 C 0.8023(4) 0.4141(3) 0.59224(9) 0.0334(8) Uani 1 1 d . . . . .
H38 H 0.7495 0.3474 0.5891 0.040 Uiso 1 1 calc R . . . .
C39 C 0.7636(3) 0.5311(3) 0.58265(9) 0.0279(7) Uani 1 1 d . . . . .
H39 H 0.6852 0.5420 0.5728 0.033 Uiso 1 1 calc R . . . .
C40 C 0.3746(3) 0.7131(3) 0.56171(8) 0.0229(6) Uani 1 1 d . . . . .
C41 C 0.2655(3) 0.7761(3) 0.55578(9) 0.0280(7) Uani 1 1 d . . . . .
H41 H 0.2336 0.8245 0.5732 0.034 Uiso 1 1 calc R . . . .
C42 C 0.2036(3) 0.7675(4) 0.52397(9) 0.0335(8) Uani 1 1 d . . . . .
H42 H 0.1311 0.8115 0.5201 0.040 Uiso 1 1 calc R . . . .
C43 C 0.2481(3) 0.6944(4) 0.49790(9) 0.0356(8) Uani 1 1 d . . . . .
H43 H 0.2052 0.6878 0.4768 0.043 Uiso 1 1 calc R . . . .
C44 C 0.3569(4) 0.6314(4) 0.50362(9) 0.0364(8) Uani 1 1 d . . . . .
H44 H 0.3876 0.5821 0.4862 0.044 Uiso 1 1 calc R . . . .
C45 C 0.4206(3) 0.6408(3) 0.53493(9) 0.0301(7) Uani 1 1 d . . . . .
H45 H 0.4946 0.5988 0.5383 0.036 Uiso 1 1 calc R . . . .
C46 C 0.3613(3) 0.7822(3) 0.63388(8) 0.0248(7) Uani 1 1 d . . . . .
C47 C 0.3832(3) 0.8803(3) 0.65617(9) 0.0304(7) Uani 1 1 d . . . . .
H47 H 0.4503 0.9316 0.6529 0.037 Uiso 1 1 calc R . . . .
C48 C 0.3054(4) 0.9027(4) 0.68348(10) 0.0389(9) Uani 1 1 d . . . . .
H48 H 0.3217 0.9675 0.6987 0.047 Uiso 1 1 calc R . . . .
C49 C 0.2042(4) 0.8286(4) 0.68799(9) 0.0381(9) Uani 1 1 d . . . . .
H49 H 0.1517 0.8440 0.7060 0.046 Uiso 1 1 calc R . . . .
C50 C 0.1809(3) 0.7316(4) 0.66571(9) 0.0354(8) Uani 1 1 d . . . . .
H50 H 0.1125 0.6820 0.6688 0.043 Uiso 1 1 calc R . . . .
C51 C 0.2586(3) 0.7077(3) 0.63887(8) 0.0283(7) Uani 1 1 d . . . . .
H51 H 0.2425 0.6417 0.6241 0.034 Uiso 1 1 calc R . . . .
C52 C 0.5062(3) 0.5847(3) 0.61779(8) 0.0239(6) Uani 1 1 d . . . . .
C53 C 0.4421(3) 0.4800(3) 0.60665(9) 0.0306(7) Uani 1 1 d . . . . .
H53 H 0.3851 0.4854 0.5882 0.037 Uiso 1 1 calc R . . . .
C54 C 0.4632(4) 0.3677(3) 0.62304(10) 0.0372(8) Uani 1 1 d . . . . .
H54 H 0.4211 0.2979 0.6153 0.045 Uiso 1 1 calc R . . . .
C55 C 0.5464(4) 0.3591(3) 0.65073(10) 0.0377(9) Uani 1 1 d . . . . .
H55 H 0.5602 0.2838 0.6616 0.045 Uiso 1 1 calc R . . . .
C56 C 0.6092(4) 0.4631(3) 0.66218(10) 0.0349(8) Uani 1 1 d . . . . .
H56 H 0.6649 0.4575 0.6809 0.042 Uiso 1 1 calc R . . . .
C57 C 0.5895(3) 0.5756(3) 0.64588(9) 0.0291(7) Uani 1 1 d . . . . .
H57 H 0.6319 0.6451 0.6537 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
Ru1 P1 2.2967(8) . ?
Ru1 P2 2.2908(8) . ?
Ru1 C1 2.002(3) . ?
Ru1 C17 2.235(3) . ?
Ru1 C18 2.215(3) . ?
Ru1 C19 2.233(3) . ?
Ru1 C20 2.258(3) . ?
Ru1 C21 2.247(3) . ?
P1 C22 1.852(3) . ?
P1 C28 1.840(3) . ?
P1 C34 1.842(3) . ?
P2 C40 1.842(3) . ?
P2 C46 1.851(3) . ?
P2 C52 1.840(3) . ?
O1 N1 1.220(5) . ?
O2 N1 1.208(5) . ?
N1 C10 1.476(4) . ?
C1 C2 1.211(5) . ?
C2 C3 1.430(5) . ?
C3 C4 1.418(5) . ?
C3 C16 1.423(5) . ?
C4 C5 1.420(5) . ?
C4 C9 1.438(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.359(6) . ?
C6 H6 0.9300 . ?
C6 C7 1.415(6) . ?
C7 H7 0.9300 . ?
C7 C8 1.365(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.431(6) . ?
C9 C10 1.400(5) . ?
C10 C11 1.391(6) . ?
C11 C12 1.437(5) . ?
C11 C16 1.435(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.351(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.408(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.359(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.425(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.425(5) . ?
C17 C21 1.417(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.408(6) . ?
C19 H19 0.9300 . ?
C19 C20 1.427(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.415(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.392(5) . ?
C22 C27 1.397(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.392(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.374(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.388(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.393(5) . ?
C27 H27 0.9300 . ?
C28 C29 1.393(4) . ?
C28 C33 1.402(5) . ?
C29 H29 0.9300 . ?
C29 C30 1.386(5) . ?
C30 H30 0.9300 . ?
C30 C31 1.385(5) . ?
C31 H31 0.9300 . ?
C31 C32 1.384(5) . ?
C32 H32 0.9300 . ?
C32 C33 1.385(5) . ?
C33 H33 0.9300 . ?
C34 C35 1.389(5) . ?
C34 C39 1.394(5) . ?
C35 H35 0.9300 . ?
C35 C36 1.395(5) . ?
C36 H36 0.9300 . ?
C36 C37 1.373(6) . ?
C37 H37 0.9300 . ?
C37 C38 1.382(6) . ?
C38 H38 0.9300 . ?
C38 C39 1.385(5) . ?
C39 H39 0.9300 . ?
C40 C41 1.382(5) . ?
C40 C45 1.403(4) . ?
C41 H41 0.9300 . ?
C41 C42 1.386(5) . ?
C42 H42 0.9300 . ?
C42 C43 1.381(5) . ?
C43 H43 0.9300 . ?
C43 C44 1.379(5) . ?
C44 H44 0.9300 . ?
C44 C45 1.379(5) . ?
C45 H45 0.9300 . ?
C46 C47 1.386(5) . ?
C46 C51 1.397(5) . ?
C47 H47 0.9300 . ?
C47 C48 1.393(5) . ?
C48 H48 0.9300 . ?
C48 C49 1.378(6) . ?
C49 H49 0.9300 . ?
C49 C50 1.379(6) . ?
C50 H50 0.9300 . ?
C50 C51 1.381(5) . ?
C51 H51 0.9300 . ?
C52 C53 1.395(5) . ?
C52 C57 1.395(5) . ?
C53 H53 0.9300 . ?
C53 C54 1.390(5) . ?
C54 H54 0.9300 . ?
C54 C55 1.382(6) . ?
C55 H55 0.9300 . ?
C55 C56 1.385(5) . ?
C56 H56 0.9300 . ?
C56 C57 1.388(5) . ?
C57 H57 0.9300 . ?

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 Ru1 P1 104.57(3) . . ?
C1 Ru1 P1 88.73(9) . . ?
C1 Ru1 P2 88.67(9) . . ?
C1 Ru1 C17 101.09(14) . . ?
C1 Ru1 C18 91.67(14) . . ?
C1 Ru1 C19 117.16(13) . . ?
C1 Ru1 C20 152.67(13) . . ?
C1 Ru1 C21 136.56(13) . . ?
C17 Ru1 P1 101.45(10) . . ?
C17 Ru1 P2 152.38(10) . . ?
C17 Ru1 C20 61.89(14) . . ?
C17 Ru1 C21 36.86(14) . . ?
C18 Ru1 P1 137.85(11) . . ?
C18 Ru1 P2 117.57(11) . . ?
C18 Ru1 C17 37.36(14) . . ?
C18 Ru1 C19 36.91(15) . . ?
C18 Ru1 C20 61.63(14) . . ?
C18 Ru1 C21 61.39(14) . . ?
C19 Ru1 P1 150.70(10) . . ?
C19 Ru1 P2 90.33(10) . . ?
C19 Ru1 C17 62.18(14) . . ?
C19 Ru1 C20 37.05(13) . . ?
C19 Ru1 C21 61.42(13) . . ?
C20 Ru1 P1 114.57(9) . . ?
C20 Ru1 P2 98.36(10) . . ?
C21 Ru1 P1 90.64(9) . . ?
C21 Ru1 P2 133.10(10) . . ?
C21 Ru1 C20 36.61(13) . . ?
C22 P1 Ru1 118.69(11) . . ?
C28 P1 Ru1 105.06(10) . . ?
C28 P1 C22 103.48(14) . . ?
C28 P1 C34 104.71(15) . . ?
C34 P1 Ru1 126.13(10) . . ?
C34 P1 C22 96.23(14) . . ?
C40 P2 Ru1 109.81(10) . . ?
C40 P2 C46 103.20(15) . . ?
C46 P2 Ru1 114.69(11) . . ?
C52 P2 Ru1 125.66(11) . . ?
C52 P2 C40 104.64(15) . . ?
C52 P2 C46 96.08(14) . . ?
O1 N1 C10 118.0(4) . . ?
O2 N1 O1 123.3(4) . . ?
O2 N1 C10 118.7(3) . . ?
C2 C1 Ru1 173.7(3) . . ?
C1 C2 C3 171.8(4) . . ?
C4 C3 C2 120.2(3) . . ?
C4 C3 C16 119.9(3) . . ?
C16 C3 C2 119.9(3) . . ?
C3 C4 C5 121.5(3) . . ?
C3 C4 C9 120.1(3) . . ?
C5 C4 C9 118.4(3) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 C4 121.4(3) . . ?
C6 C5 H5 119.3 . . ?
C5 C6 H6 119.7 . . ?
C5 C6 C7 120.6(4) . . ?
C7 C6 H6 119.7 . . ?
C6 C7 H7 119.9 . . ?
C8 C7 C6 120.2(4) . . ?
C8 C7 H7 119.9 . . ?
C7 C8 H8 119.4 . . ?
C7 C8 C9 121.1(4) . . ?
C9 C8 H8 119.4 . . ?
C8 C9 C4 118.3(3) . . ?
C10 C9 C4 117.8(3) . . ?
C10 C9 C8 123.9(3) . . ?
C9 C10 N1 117.3(3) . . ?
C11 C10 N1 118.6(3) . . ?
C11 C10 C9 124.0(3) . . ?
C10 C11 C12 124.1(3) . . ?
C10 C11 C16 117.8(3) . . ?
C16 C11 C12 118.0(4) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 C11 121.0(4) . . ?
C13 C12 H12 119.5 . . ?
C12 C13 H13 119.4 . . ?
C12 C13 C14 121.2(4) . . ?
C14 C13 H13 119.4 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.0(4) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 119.3 . . ?
C14 C15 C16 121.5(4) . . ?
C16 C15 H15 119.3 . . ?
C3 C16 C11 120.3(3) . . ?
C3 C16 C15 121.4(3) . . ?
C15 C16 C11 118.3(3) . . ?
Ru1 C17 H17 122.4 . . ?
C18 C17 Ru1 70.56(19) . . ?
C18 C17 H17 126.7 . . ?
C21 C17 Ru1 72.04(19) . . ?
C21 C17 H17 126.7 . . ?
C21 C17 C18 106.5(3) . . ?
Ru1 C18 H18 121.9 . . ?
C17 C18 Ru1 72.08(19) . . ?
C17 C18 H18 125.5 . . ?
C19 C18 Ru1 72.24(19) . . ?
C19 C18 C17 109.0(3) . . ?
C19 C18 H18 125.5 . . ?
Ru1 C19 H19 122.3 . . ?
C18 C19 Ru1 70.85(19) . . ?
C18 C19 H19 126.1 . . ?
C18 C19 C20 107.9(3) . . ?
C20 C19 Ru1 72.42(18) . . ?
C20 C19 H19 126.1 . . ?
Ru1 C20 H20 123.5 . . ?
C19 C20 Ru1 70.53(18) . . ?
C19 C20 H20 126.4 . . ?
C21 C20 Ru1 71.29(18) . . ?
C21 C20 C19 107.2(3) . . ?
C21 C20 H20 126.4 . . ?
Ru1 C21 H21 123.1 . . ?
C17 C21 Ru1 71.10(19) . . ?
C17 C21 H21 125.3 . . ?
C20 C21 Ru1 72.11(18) . . ?
C20 C21 C17 109.3(3) . . ?
C20 C21 H21 125.3 . . ?
C23 C22 P1 121.1(2) . . ?
C23 C22 C27 119.3(3) . . ?
C27 C22 P1 119.5(2) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.0(3) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.5(3) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 H25 119.9 . . ?
C24 C25 C26 120.2(3) . . ?
C26 C25 H25 119.9 . . ?
C25 C26 H26 120.1 . . ?
C25 C26 C27 119.9(3) . . ?
C27 C26 H26 120.1 . . ?
C22 C27 H27 119.9 . . ?
C26 C27 C22 120.1(3) . . ?
C26 C27 H27 120.0 . . ?
C29 C28 P1 121.6(3) . . ?
C29 C28 C33 118.0(3) . . ?
C33 C28 P1 119.8(2) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 C28 120.9(3) . . ?
C30 C29 H29 119.6 . . ?
C29 C30 H30 119.8 . . ?
C31 C30 C29 120.4(3) . . ?
C31 C30 H30 119.8 . . ?
C30 C31 H31 120.3 . . ?
C32 C31 C30 119.5(3) . . ?
C32 C31 H31 120.3 . . ?
C31 C32 H32 119.9 . . ?
C31 C32 C33 120.3(3) . . ?
C33 C32 H32 119.9 . . ?
C28 C33 H33 119.6 . . ?
C32 C33 C28 120.9(3) . . ?
C32 C33 H33 119.6 . . ?
C35 C34 P1 124.6(3) . . ?
C35 C34 C39 118.6(3) . . ?
C39 C34 P1 116.5(2) . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C36 119.9(3) . . ?
C36 C35 H35 120.0 . . ?
C35 C36 H36 119.5 . . ?
C37 C36 C35 121.0(3) . . ?
C37 C36 H36 119.5 . . ?
C36 C37 H37 120.3 . . ?
C36 C37 C38 119.4(3) . . ?
C38 C37 H37 120.3 . . ?
C37 C38 H38 119.9 . . ?
C37 C38 C39 120.2(4) . . ?
C39 C38 H38 119.9 . . ?
C34 C39 H39 119.6 . . ?
C38 C39 C34 120.9(3) . . ?
C38 C39 H39 119.6 . . ?
C41 C40 P2 122.1(2) . . ?
C41 C40 C45 118.6(3) . . ?
C45 C40 P2 118.6(2) . . ?
C40 C41 H41 119.8 . . ?
C40 C41 C42 120.3(3) . . ?
C42 C41 H41 119.8 . . ?
C41 C42 H42 119.6 . . ?
C43 C42 C41 120.9(3) . . ?
C43 C42 H42 119.6 . . ?
C42 C43 H43 120.4 . . ?
C44 C43 C42 119.1(3) . . ?
C44 C43 H43 120.4 . . ?
C43 C44 H44 119.7 . . ?
C45 C44 C43 120.6(3) . . ?
C45 C44 H44 119.7 . . ?
C40 C45 H45 119.8 . . ?
C44 C45 C40 120.5(3) . . ?
C44 C45 H45 119.8 . . ?
C47 C46 P2 121.3(3) . . ?
C47 C46 C51 118.8(3) . . ?
C51 C46 P2 119.6(3) . . ?
C46 C47 H47 119.7 . . ?
C46 C47 C48 120.5(3) . . ?
C48 C47 H47 119.7 . . ?
C47 C48 H48 120.0 . . ?
C49 C48 C47 119.9(4) . . ?
C49 C48 H48 120.0 . . ?
C48 C49 H49 120.0 . . ?
C48 C49 C50 120.0(3) . . ?
C50 C49 H49 120.0 . . ?
C49 C50 H50 119.8 . . ?
C49 C50 C51 120.5(4) . . ?
C51 C50 H50 119.8 . . ?
C46 C51 H51 119.9 . . ?
C50 C51 C46 120.2(3) . . ?
C50 C51 H51 119.9 . . ?
C53 C52 P2 123.0(3) . . ?
C53 C52 C57 119.3(3) . . ?
C57 C52 P2 117.3(3) . . ?
C52 C53 H53 120.0 . . ?
C54 C53 C52 120.1(3) . . ?
C54 C53 H53 120.0 . . ?
C53 C54 H54 119.8 . . ?
C55 C54 C53 120.4(3) . . ?
C55 C54 H54 119.8 . . ?
C54 C55 H55 120.1 . . ?
C54 C55 C56 119.8(3) . . ?
C56 C55 H55 120.1 . . ?
C55 C56 H56 119.8 . . ?
C55 C56 C57 120.4(3) . . ?
C57 C56 H56 119.8 . . ?
C52 C57 H57 119.9 . . ?
C56 C57 C52 120.1(3) . . ?
C56 C57 H57 119.9 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.183 -0.233 0.303 93.1 18.3 ?
2 -0.183 0.233 0.697 93.1 17.8 ?
3 -0.183 0.267 0.197 93.1 17.8 ?
4 0.183 0.733 0.803 93.1 18.3 ?

_shelx_SHELXL_version_number     2014/7
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
4 -1 20 0.1414 3.8726 -0.8815 20.2716 -0.6109 0.2176 0.7612
-3 -4 18 0.1002 -3.4676 -3.6454 17.9430 0.4372 -0.1519 0.8864
-6 -1 -14 0.0368 -5.6763 -0.6280 -14.0859 0.8479 -0.3003 -0.4369
6 3 -9 0.0802 5.6141 3.4879 -9.4015 -0.7676 0.2693 -0.5816
2 -5 14 0.1050 2.2426 -5.4055 13.7363 0.0171 0.5924 0.8055
-5 5 9 0.0613 -4.5025 4.9144 8.7134 -0.0249 -0.9985 0.0478
0 3 -22 0.0827 0.0784 3.4611 -21.8281 -0.0052 -0.0965 -0.9953
4 -5 -7 0.0893 4.4529 -5.2016 -6.5313 0.0252 0.9985 0.0484
-1 -5 19 0.1046 -0.7975 -4.6829 18.6019 0.2240 0.1884 0.9562
1 6 14 0.0780 0.9472 5.7798 13.8384 -0.7510 -0.6434 0.1484
1 4 -20 0.0649 0.7449 4.3611 -19.5879 -0.1794 -0.1502 -0.9722
-1 -5 -16 0.0976 -0.8792 -5.3825 -15.7735 0.7366 0.6314 -0.2424
4 -4 14 0.1126 4.3152 -3.8341 13.9281 -0.3369 0.6229 0.7060
-4 -1 21 0.1030 -3.9564 -1.2262 20.7155 0.2579 -0.4687 0.8449
-6 3 -3 0.0594 -6.2728 3.0901 -2.7087 0.4630 -0.8519 -0.2448
-3 4 -19 0.0697 -2.6459 3.7821 -18.6477 0.2220 -0.4129 -0.8833
5 0 -17 0.0471 5.2799 0.1570 -17.1969 -0.3600 0.6575 -0.6619

_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_GM254
_database_code_depnum_ccdc_archive 'CCDC 1452967'
_audit_update_record             
;
2016-02-11 deposited with the CCDC.
2018-02-16 downloaded from the CCDC.
;
_audit_creation_date             2016-01-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H23 Au N O2 P'
_chemical_formula_sum            'C34 H23 Au N O2 P'
_chemical_formula_weight         705.47
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C30 H20 P1 N1 O2 Au1'
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'
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                   13.4643(3)
_cell_length_b                   12.30268(19)
_cell_length_c                   16.3775(2)
_cell_angle_alpha                90
_cell_angle_beta                 97.0443(16)
_cell_angle_gamma                90
_cell_volume                     2692.41(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6175
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      28.8350
_cell_measurement_theta_min      2.0610
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.556
_exptl_absorpt_correction_T_max  0.897
_exptl_absorpt_correction_T_min  0.793
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.740
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.2654
_exptl_crystal_size_mid          0.111
_exptl_crystal_size_min          0.0939
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_unetI/netI     0.0489
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.848
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            14235
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.848
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.539
_diffrn_reflns_theta_min         2.076
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3744
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.848
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -3.00   23.00   1.0000   19.9450
omega____ theta____ kappa____ phi______ frames
    -      -13.6928  -99.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
  2 omega   -6.00   90.00   1.0000   19.9450
omega____ theta____ kappa____ phi______ frames
    -       13.9272   57.0000   90.0000 96

#__ type_ start__ end____ width___ exp.time_
  3 omega  -64.00   24.00   1.0000   19.9450
omega____ theta____ kappa____ phi______ frames
    -       13.9272  -57.0000  150.0000 88
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0314466000
_diffrn_orient_matrix_UB_12      0.0075860000
_diffrn_orient_matrix_UB_13      0.0375718000
_diffrn_orient_matrix_UB_21      -0.0428153000
_diffrn_orient_matrix_UB_22      0.0051995000
_diffrn_orient_matrix_UB_23      0.0210253000
_diffrn_orient_matrix_UB_31      0.0003149000
_diffrn_orient_matrix_UB_32      -0.0569059000
_diffrn_orient_matrix_UB_33      0.0069328000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5197
_reflns_number_total             6390
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.892
_refine_diff_density_min         -0.820
_refine_diff_density_rms         0.124
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         6390
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0297
_refine_ls_restrained_S_all      1.055
_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)+(0.0140P)²+0.9200P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0513
_refine_ls_wR_factor_ref         0.0571
_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:
 C5(H5), C6(H6), C7(H7), C8(H8), C12(H12), C13(H13), C14(H14), C15(H15),
 C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24), C25(H25), C26(H26),
  C27(H27), C28(H28), C30(H30), C31(H31), C32(H32), C33(H33), C34(H34)
;
_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
Au1 Au 0.67648(2) 0.73304(2) 0.33650(2) 0.02345(5) Uani 1 1 d . . . . .
P1 P 0.58586(7) 0.58397(7) 0.29190(6) 0.0231(2) Uani 1 1 d . . . . .
O1 O 1.0659(2) 1.3716(2) 0.47050(18) 0.0464(8) Uani 1 1 d . . . . .
O2 O 1.1859(2) 1.2620(2) 0.45079(18) 0.0405(7) Uani 1 1 d . . . . .
N1 N 1.0977(3) 1.2817(3) 0.45314(19) 0.0315(8) Uani 1 1 d . . . . .
C1 C 0.7640(3) 0.8611(3) 0.3659(2) 0.0254(8) Uani 1 1 d . . . . .
C2 C 0.8218(3) 0.9346(3) 0.3810(2) 0.0228(8) Uani 1 1 d . . . . .
C3 C 0.8910(3) 1.0224(3) 0.3990(2) 0.0208(8) Uani 1 1 d . . . . .
C4 C 0.8943(3) 1.0778(3) 0.4747(2) 0.0218(8) Uani 1 1 d . . . . .
C5 C 0.8324(3) 1.0467(3) 0.5347(2) 0.0261(8) Uani 1 1 d . . . . .
H5 H 0.7896 0.9877 0.5244 0.031 Uiso 1 1 calc R . . . .
C6 C 0.8344(3) 1.1012(3) 0.6067(2) 0.0321(9) Uani 1 1 d . . . . .
H6 H 0.7930 1.0795 0.6451 0.038 Uiso 1 1 calc R . . . .
C7 C 0.8987(3) 1.1905(3) 0.6237(2) 0.0345(10) Uani 1 1 d . . . . .
H7 H 0.8983 1.2284 0.6728 0.041 Uiso 1 1 calc R . . . .
C8 C 0.9610(3) 1.2219(3) 0.5694(2) 0.0284(9) Uani 1 1 d . . . . .
H8 H 1.0044 1.2799 0.5824 0.034 Uiso 1 1 calc R . . . .
C9 C 0.9612(3) 1.1677(3) 0.4926(2) 0.0213(8) Uani 1 1 d . . . . .
C10 C 1.0248(3) 1.1936(3) 0.4342(2) 0.0228(8) Uani 1 1 d . . . . .
C11 C 1.0257(3) 1.1401(3) 0.3592(2) 0.0217(8) Uani 1 1 d . . . . .
C12 C 1.0883(3) 1.1680(3) 0.2986(2) 0.0280(9) Uani 1 1 d . . . . .
H12 H 1.1343 1.2242 0.3088 0.034 Uiso 1 1 calc R . . . .
C13 C 1.0819(3) 1.1140(3) 0.2263(2) 0.0327(9) Uani 1 1 d . . . . .
H13 H 1.1238 1.1335 0.1876 0.039 Uiso 1 1 calc R . . . .
C14 C 1.0132(3) 1.0289(3) 0.2084(2) 0.0350(10) Uani 1 1 d . . . . .
H14 H 1.0104 0.9923 0.1585 0.042 Uiso 1 1 calc R . . . .
C15 C 0.9513(3) 1.0002(3) 0.2633(2) 0.0292(9) Uani 1 1 d . . . . .
H15 H 0.9052 0.9447 0.2501 0.035 Uiso 1 1 calc R . . . .
C16 C 0.9549(3) 1.0527(3) 0.3410(2) 0.0229(8) Uani 1 1 d . . . . .
C17 C 0.4787(3) 0.5513(3) 0.3438(2) 0.0283(9) Uani 1 1 d . . . . .
C18 C 0.4568(4) 0.6167(3) 0.4070(3) 0.0468(12) Uani 1 1 d . . . . .
H18 H 0.4971 0.6763 0.4228 0.056 Uiso 1 1 calc R . . . .
C19 C 0.3749(4) 0.5937(4) 0.4469(3) 0.0658(17) Uani 1 1 d . . . . .
H19 H 0.3607 0.6380 0.4901 0.079 Uiso 1 1 calc R . . . .
C20 C 0.3141(4) 0.5069(4) 0.4243(3) 0.0538(14) Uani 1 1 d . . . . .
H20 H 0.2571 0.4944 0.4496 0.065 Uiso 1 1 calc R . . . .
C21 C 0.3385(4) 0.4391(4) 0.3641(3) 0.0558(14) Uani 1 1 d . . . . .
H21 H 0.2997 0.3778 0.3501 0.067 Uiso 1 1 calc R . . . .
C22 C 0.4199(3) 0.4608(3) 0.3239(3) 0.0471(12) Uani 1 1 d . . . . .
H22 H 0.4357 0.4139 0.2828 0.057 Uiso 1 1 calc R . . . .
C23 C 0.5423(3) 0.5991(3) 0.1829(2) 0.0231(8) Uani 1 1 d . . . . .
C24 C 0.4434(3) 0.5919(3) 0.1505(2) 0.0372(10) Uani 1 1 d . . . . .
H24 H 0.3948 0.5753 0.1843 0.045 Uiso 1 1 calc R . . . .
C25 C 0.4164(4) 0.6097(4) 0.0672(3) 0.0479(12) Uani 1 1 d . . . . .
H25 H 0.3494 0.6056 0.0454 0.058 Uiso 1 1 calc R . . . .
C26 C 0.4866(4) 0.6330(3) 0.0173(3) 0.0418(11) Uani 1 1 d . . . . .
H26 H 0.4675 0.6439 -0.0387 0.050 Uiso 1 1 calc R . . . .
C27 C 0.5857(3) 0.6406(3) 0.0485(2) 0.0371(10) Uani 1 1 d . . . . .
H27 H 0.6337 0.6566 0.0141 0.044 Uiso 1 1 calc R . . . .
C28 C 0.6132(3) 0.6243(3) 0.1315(2) 0.0313(9) Uani 1 1 d . . . . .
H28 H 0.6801 0.6304 0.1531 0.038 Uiso 1 1 calc R . . . .
C29 C 0.6608(3) 0.4607(3) 0.2993(2) 0.0259(8) Uani 1 1 d . . . . .
C30 C 0.6398(3) 0.3743(3) 0.2459(2) 0.0329(9) Uani 1 1 d . . . . .
H30 H 0.5877 0.3791 0.2032 0.040 Uiso 1 1 calc R . . . .
C31 C 0.6975(4) 0.2803(3) 0.2567(3) 0.0457(12) Uani 1 1 d . . . . .
H31 H 0.6846 0.2217 0.2211 0.055 Uiso 1 1 calc R . . . .
C32 C 0.7741(4) 0.2751(4) 0.3210(3) 0.0560(14) Uani 1 1 d . . . . .
H32 H 0.8122 0.2121 0.3286 0.067 Uiso 1 1 calc R . . . .
C33 C 0.7948(4) 0.3595(4) 0.3732(3) 0.0528(13) Uani 1 1 d . . . . .
H33 H 0.8468 0.3542 0.4160 0.063 Uiso 1 1 calc R . . . .
C34 C 0.7390(3) 0.4535(3) 0.3628(2) 0.0392(10) Uani 1 1 d . . . . .
H34 H 0.7536 0.5120 0.3983 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
Au1 P1 2.2730(9) . ?
Au1 C1 1.991(4) . ?
P1 C17 1.807(4) . ?
P1 C23 1.818(4) . ?
P1 C29 1.818(4) . ?
O1 N1 1.233(4) . ?
O2 N1 1.217(4) . ?
N1 C10 1.470(4) . ?
C1 C2 1.199(5) . ?
C2 C3 1.433(5) . ?
C3 C4 1.411(5) . ?
C3 C16 1.409(5) . ?
C4 C5 1.416(5) . ?
C4 C9 1.434(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.354(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.405(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.351(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.424(5) . ?
C9 C10 1.396(5) . ?
C10 C11 1.395(5) . ?
C11 C12 1.420(5) . ?
C11 C16 1.444(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.351(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.404(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.345(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.422(5) . ?
C17 C18 1.372(5) . ?
C17 C22 1.382(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.380(6) . ?
C19 H19 0.9300 . ?
C19 C20 1.369(6) . ?
C20 H20 0.9300 . ?
C20 C21 1.361(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.372(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.375(5) . ?
C23 C28 1.383(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.385(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.354(6) . ?
C26 H26 0.9300 . ?
C26 C27 1.372(6) . ?
C27 H27 0.9300 . ?
C27 C28 1.379(5) . ?
C28 H28 0.9300 . ?
C29 C30 1.383(5) . ?
C29 C34 1.389(5) . ?
C30 H30 0.9300 . ?
C30 C31 1.393(5) . ?
C31 H31 0.9300 . ?
C31 C32 1.383(7) . ?
C32 H32 0.9300 . ?
C32 C33 1.352(7) . ?
C33 H33 0.9300 . ?
C33 C34 1.378(6) . ?
C34 H34 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Au1 P1 174.08(10) . . ?
C17 P1 Au1 117.17(12) . . ?
C17 P1 C23 107.72(17) . . ?
C17 P1 C29 104.57(16) . . ?
C23 P1 Au1 109.19(11) . . ?
C29 P1 Au1 112.33(13) . . ?
C29 P1 C23 105.07(16) . . ?
O1 N1 C10 117.9(3) . . ?
O2 N1 O1 123.6(3) . . ?
O2 N1 C10 118.4(3) . . ?
C2 C1 Au1 175.4(3) . . ?
C1 C2 C3 179.9(5) . . ?
C4 C3 C2 119.7(3) . . ?
C16 C3 C2 119.7(3) . . ?
C16 C3 C4 120.6(3) . . ?
C3 C4 C5 121.4(3) . . ?
C3 C4 C9 120.2(3) . . ?
C5 C4 C9 118.4(3) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 C4 121.3(3) . . ?
C6 C5 H5 119.4 . . ?
C5 C6 H6 119.8 . . ?
C5 C6 C7 120.4(4) . . ?
C7 C6 H6 119.8 . . ?
C6 C7 H7 119.7 . . ?
C8 C7 C6 120.7(4) . . ?
C8 C7 H7 119.7 . . ?
C7 C8 H8 119.5 . . ?
C7 C8 C9 121.1(3) . . ?
C9 C8 H8 119.5 . . ?
C8 C9 C4 118.2(3) . . ?
C10 C9 C4 117.3(3) . . ?
C10 C9 C8 124.5(3) . . ?
C9 C10 N1 118.2(3) . . ?
C11 C10 N1 117.1(3) . . ?
C11 C10 C9 124.7(3) . . ?
C10 C11 C12 124.9(3) . . ?
C10 C11 C16 117.1(3) . . ?
C12 C11 C16 118.0(3) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 C11 120.9(4) . . ?
C13 C12 H12 119.5 . . ?
C12 C13 H13 119.4 . . ?
C12 C13 C14 121.2(4) . . ?
C14 C13 H13 119.4 . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.2(4) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 119.3 . . ?
C14 C15 C16 121.5(4) . . ?
C16 C15 H15 119.3 . . ?
C3 C16 C11 120.0(3) . . ?
C3 C16 C15 121.8(3) . . ?
C15 C16 C11 118.2(3) . . ?
C18 C17 P1 118.8(3) . . ?
C18 C17 C22 118.7(4) . . ?
C22 C17 P1 122.5(3) . . ?
C17 C18 H18 120.1 . . ?
C17 C18 C19 119.8(4) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 H19 119.4 . . ?
C20 C19 C18 121.1(4) . . ?
C20 C19 H19 119.4 . . ?
C19 C20 H20 120.5 . . ?
C21 C20 C19 119.1(4) . . ?
C21 C20 H20 120.5 . . ?
C20 C21 H21 119.8 . . ?
C20 C21 C22 120.4(4) . . ?
C22 C21 H21 119.8 . . ?
C17 C22 H22 119.6 . . ?
C21 C22 C17 120.8(4) . . ?
C21 C22 H22 119.6 . . ?
C24 C23 P1 123.6(3) . . ?
C24 C23 C28 119.1(3) . . ?
C28 C23 P1 117.2(3) . . ?
C23 C24 H24 120.2 . . ?
C23 C24 C25 119.6(4) . . ?
C25 C24 H24 120.2 . . ?
C24 C25 H25 119.7 . . ?
C26 C25 C24 120.7(4) . . ?
C26 C25 H25 119.7 . . ?
C25 C26 H26 119.8 . . ?
C25 C26 C27 120.5(4) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 H27 120.4 . . ?
C26 C27 C28 119.3(4) . . ?
C28 C27 H27 120.4 . . ?
C23 C28 H28 119.6 . . ?
C27 C28 C23 120.7(4) . . ?
C27 C28 H28 119.6 . . ?
C30 C29 P1 122.0(3) . . ?
C30 C29 C34 120.1(4) . . ?
C34 C29 P1 117.8(3) . . ?
C29 C30 H30 120.3 . . ?
C29 C30 C31 119.4(4) . . ?
C31 C30 H30 120.3 . . ?
C30 C31 H31 120.4 . . ?
C32 C31 C30 119.1(4) . . ?
C32 C31 H31 120.4 . . ?
C31 C32 H32 119.2 . . ?
C33 C32 C31 121.6(4) . . ?
C33 C32 H32 119.2 . . ?
C32 C33 H33 120.0 . . ?
C32 C33 C34 119.9(5) . . ?
C34 C33 H33 120.0 . . ?
C29 C34 H34 120.1 . . ?
C33 C34 C29 119.9(4) . . ?
C33 C34 H34 120.1 . . ?

_shelx_SHELXL_version_number     2014/7
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0 -17 2 0.0529 -0.2868 -17.2565 2.3673 -0.0510 -0.0277 0.9983
0 0 23 0.1322 0.2363 -0.1025 22.8935 0.8668 0.4707 0.1646
0 17 0 0.0483 0.3161 17.3436 0.2966 0.1527 0.0829 -0.9848
0 -3 -23 0.1267 -0.2833 -2.6625 -22.6147 -0.8788 -0.4772 -0.0054
3 -17 1 0.0501 2.7327 -17.1307 1.0271 -0.0054 -0.1845 0.9828
16 2 -14 0.0683 15.9592 2.1003 -14.4572 -0.0254 -0.9763 -0.2147
-4 17 0 0.0470 -3.5329 17.0305 -0.3032 0.0067 0.2334 -0.9723
-16 -4 14 0.1124 -15.5839 -3.7013 14.4477 0.0247 0.9517 0.3059
3 -16 6 0.0649 2.7032 -16.4108 6.2659 0.1959 -0.0693 0.9782
-13 -8 -10 0.0599 -13.1800 -8.4030 -10.2328 -0.8627 0.3055 0.4031
3 17 -2 0.0356 2.5177 17.1698 -1.6219 0.1485 -0.0526 -0.9875
6 -16 2 0.0540 6.0821 -16.2341 2.4194 0.1590 -0.2939 0.9425
18 -5 -2 0.0406 18.0393 -5.3132 -1.8934 0.4558 -0.8398 0.2949
14 11 -5 0.0399 14.2900 11.2387 -4.7703 0.3554 -0.6537 -0.6681
-6 16 -3 0.0518 -5.7025 16.3456 -2.5065 -0.1495 0.2764 -0.9493
-19 -3 4 0.0556 -18.6386 -3.1316 3.7815 -0.4678 0.8612 0.1986

_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_GM234
_database_code_depnum_ccdc_archive 'CCDC 1452962'
_audit_update_record             
;
2016-02-11 deposited with the CCDC.
2018-02-16 downloaded from the CCDC.
;
_audit_creation_date             2016-01-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C30 H21 Au N O2 P), C H2 Cl2'
_chemical_formula_sum            'C61 H44 Au2 Cl2 N2 O4 P2'
_chemical_formula_weight         1395.75
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H15 N1 O2 P1 Au1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   36.1611(8)
_cell_length_b                   8.77972(5)
_cell_length_c                   23.3532(5)
_cell_angle_alpha                90
_cell_angle_beta                 135.829(4)
_cell_angle_gamma                90
_cell_volume                     5166.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    56387
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.1640
_cell_measurement_theta_min      3.4870
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    12.474
_exptl_absorpt_correction_T_max  0.890
_exptl_absorpt_correction_T_min  0.738
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.794
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2712
_exptl_crystal_size_max          0.0928
_exptl_crystal_size_mid          0.0732
_exptl_crystal_size_min          0.0344
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_av_unetI/netI     0.0079
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            80445
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.313
_diffrn_reflns_theta_min         3.508
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1297
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    9.00  104.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.0254   77.0000  -30.0000 95

#__ type_ start__ end____ width___ exp.time_
  2 omega   17.00  105.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.0254   38.0000   30.0000 88

#__ type_ start__ end____ width___ exp.time_
  3 omega    9.00  104.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.0254   77.0000    0.0000 95

#__ type_ start__ end____ width___ exp.time_
  4 omega    1.00   75.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.0254  -99.0000 -180.0000 74

#__ type_ start__ end____ width___ exp.time_
  5 omega   17.00  105.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.0254   38.0000  -90.0000 88

#__ type_ start__ end____ width___ exp.time_
  6 omega    9.00  104.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.0254   77.0000  120.0000 95

#__ type_ start__ end____ width___ exp.time_
  7 omega   19.00  103.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.0254   57.0000 -150.0000 84

#__ type_ start__ end____ width___ exp.time_
  8 omega    9.00  104.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.0254   77.0000 -150.0000 95

#__ type_ start__ end____ width___ exp.time_
  9 omega  -31.00   53.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.0254  -57.0000  -30.0000 84

#__ type_ start__ end____ width___ exp.time_
 10 omega    9.00  104.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.0254   77.0000  -90.0000 95

#__ type_ start__ end____ width___ exp.time_
 11 omega    7.00  107.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.0254   19.0000 -150.0000 100

#__ type_ start__ end____ width___ exp.time_
 12 omega   23.00   89.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.0254 -125.0000  -30.0000 66

#__ type_ start__ end____ width___ exp.time_
 13 omega    9.00  104.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.0254   77.0000   60.0000 95

#__ type_ start__ end____ width___ exp.time_
 14 omega  -33.00   55.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.0254  -38.0000 -150.0000 88

#__ type_ start__ end____ width___ exp.time_
 15 omega  -33.00   55.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.0254  -38.0000   60.0000 88

#__ type_ start__ end____ width___ exp.time_
 16 omega    1.00   75.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.0254  -99.0000   60.0000 74

#__ type_ start__ end____ width___ exp.time_
 17 omega  -33.00   55.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.0254  -38.0000  120.0000 88

#__ type_ start__ end____ width___ exp.time_
 18 omega   81.00  176.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      107.9577   77.0000   60.0000 95

#__ type_ start__ end____ width___ exp.time_
 19 omega   90.00  175.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      107.9577   61.0000 -180.0000 85

#__ type_ start__ end____ width___ exp.time_
 20 omega   81.00  176.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      107.9577   77.0000   90.0000 95

#__ type_ start__ end____ width___ exp.time_
 21 omega   81.00  176.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      107.9577   77.0000  -60.0000 95

#__ type_ start__ end____ width___ exp.time_
 22 omega   90.00  175.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      107.9577   61.0000  -30.0000 85

#__ type_ start__ end____ width___ exp.time_
 23 omega   81.00  176.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      107.9577   77.0000  -30.0000 95

#__ type_ start__ end____ width___ exp.time_
 24 omega   39.00  110.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      107.9577  -95.0000  -60.0000 71

#__ type_ start__ end____ width___ exp.time_
 25 omega   39.00  110.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      107.9577  -95.0000 -120.0000 71

#__ type_ start__ end____ width___ exp.time_
 26 omega   87.00  178.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      107.9577   30.0000  -60.0000 91

#__ type_ start__ end____ width___ exp.time_
 27 omega   81.00  176.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      107.9577   77.0000 -150.0000 95

#__ type_ start__ end____ width___ exp.time_
 28 omega   38.00  116.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      107.9577 -111.0000  150.0000 78

#__ type_ start__ end____ width___ exp.time_
 29 omega   81.00  176.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      107.9577   77.0000   30.0000 95

#__ type_ start__ end____ width___ exp.time_
 30 omega   81.00  176.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      107.9577   77.0000 -120.0000 95

#__ type_ start__ end____ width___ exp.time_
 31 omega   90.00  175.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      107.9577   61.0000   30.0000 85

#__ type_ start__ end____ width___ exp.time_
 32 omega   81.00  176.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      107.9577   77.0000 -180.0000 95

#__ type_ start__ end____ width___ exp.time_
 33 omega   81.00  176.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      107.9577   77.0000  150.0000 95

#__ type_ start__ end____ width___ exp.time_
 34 omega   90.00  175.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      107.9577   61.0000   60.0000 85

#__ type_ start__ end____ width___ exp.time_
 35 omega   90.00  175.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      107.9577   61.0000 -150.0000 85

#__ type_ start__ end____ width___ exp.time_
 36 omega   90.00  175.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      107.9577   61.0000  -60.0000 85

#__ type_ start__ end____ width___ exp.time_
 37 omega   87.00  178.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      107.9577   30.0000    0.0000 91

#__ type_ start__ end____ width___ exp.time_
 38 omega   81.00  176.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      107.9577   77.0000  120.0000 95

#__ type_ start__ end____ width___ exp.time_
 39 omega   87.00  178.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      107.9577   30.0000   90.0000 91

#__ type_ start__ end____ width___ exp.time_
 40 omega   87.00  178.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      107.9577   30.0000  -90.0000 91

#__ type_ start__ end____ width___ exp.time_
 41 omega   87.00  178.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      107.9577   30.0000  150.0000 91

#__ type_ start__ end____ width___ exp.time_
 42 omega   87.00  178.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      107.9577   30.0000   30.0000 91

#__ type_ start__ end____ width___ exp.time_
 43 omega   87.00  178.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      107.9577   30.0000 -150.0000 91

#__ type_ start__ end____ width___ exp.time_
 44 omega   90.00  175.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      107.9577   61.0000  150.0000 85

#__ type_ start__ end____ width___ exp.time_
 45 omega   39.00  110.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      107.9577  -95.0000   30.0000 71

#__ type_ start__ end____ width___ exp.time_
 46 omega   90.00  175.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      107.9577   61.0000 -120.0000 85

#__ type_ start__ end____ width___ exp.time_
 47 omega   87.00  178.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      107.9577   30.0000  120.0000 91

#__ type_ start__ end____ width___ exp.time_
 48 omega   82.00  175.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      107.9577   76.0000  112.0000 93

#__ type_ start__ end____ width___ exp.time_
 49 omega   81.00  176.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      107.9577   77.0000    0.0000 95

#__ type_ start__ end____ width___ exp.time_
 50 omega   87.00  178.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      107.9577   30.0000 -120.0000 91

#__ type_ start__ end____ width___ exp.time_
 51 omega   87.00  178.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      107.9577   30.0000   60.0000 91

#__ type_ start__ end____ width___ exp.time_
 52 omega   87.00  178.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      107.9577   30.0000  -30.0000 91

#__ type_ start__ end____ width___ exp.time_
 53 omega   81.00  176.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      107.9577   77.0000  -90.0000 95

#__ type_ start__ end____ width___ exp.time_
 54 omega   87.00  178.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      107.9577   30.0000 -180.0000 91

#__ type_ start__ end____ width___ exp.time_
 55 omega   39.00  110.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      107.9577  -95.0000 -180.0000 71

#__ type_ start__ end____ width___ exp.time_
 56 omega   40.00  135.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      107.9577  -77.0000  -30.0000 95

#__ type_ start__ end____ width___ exp.time_
 57 omega   19.00  103.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.0254   57.0000  -90.0000 84

#__ type_ start__ end____ width___ exp.time_
 58 omega    9.00  104.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.0254   77.0000 -120.0000 95

#__ type_ start__ end____ width___ exp.time_
 59 omega    7.00  107.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.0254   19.0000   90.0000 100

#__ type_ start__ end____ width___ exp.time_
 60 omega   19.00  103.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.0254   57.0000   60.0000 84

#__ type_ start__ end____ width___ exp.time_
 61 omega   19.00  103.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.0254   57.0000  -30.0000 84

#__ type_ start__ end____ width___ exp.time_
 62 omega   17.00  105.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.0254   38.0000  120.0000 88

#__ type_ start__ end____ width___ exp.time_
 63 omega  -31.00   62.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.0254  -76.0000  -13.0000 93

#__ type_ start__ end____ width___ exp.time_
 64 omega    9.00  104.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.0254   77.0000  -60.0000 95

#__ type_ start__ end____ width___ exp.time_
 65 omega   17.00  105.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.0254   38.0000 -150.0000 88

#__ type_ start__ end____ width___ exp.time_
 66 omega   19.00  103.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.0254   57.0000  150.0000 84

#__ type_ start__ end____ width___ exp.time_
 67 omega   19.00  103.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.0254   57.0000    0.0000 84

#__ type_ start__ end____ width___ exp.time_
 68 omega   19.00  103.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.0254   57.0000   90.0000 84

#__ type_ start__ end____ width___ exp.time_
 69 omega   17.00  105.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.0254   38.0000 -120.0000 88

#__ type_ start__ end____ width___ exp.time_
 70 omega   17.00  105.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.0254   38.0000  -60.0000 88

#__ type_ start__ end____ width___ exp.time_
 71 omega    9.00  104.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.0254   77.0000 -180.0000 95

#__ type_ start__ end____ width___ exp.time_
 72 omega    9.00  104.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.0254   77.0000   30.0000 95

#__ type_ start__ end____ width___ exp.time_
 73 omega    9.00  104.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.0254   77.0000   90.0000 95

#__ type_ start__ end____ width___ exp.time_
 74 omega    7.00  107.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.0254   19.0000 -120.0000 100

#__ type_ start__ end____ width___ exp.time_
 75 omega    7.00  107.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.0254   19.0000  -90.0000 100

#__ type_ start__ end____ width___ exp.time_
 76 omega   19.00  103.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.0254   57.0000 -120.0000 84

#__ type_ start__ end____ width___ exp.time_
 77 omega   91.00  176.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      107.9577   45.0000  -30.0000 85

#__ type_ start__ end____ width___ exp.time_
 78 omega   90.00  175.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      107.9577   61.0000    0.0000 85
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0329324000
_diffrn_orient_matrix_UB_12      0.0472761000
_diffrn_orient_matrix_UB_13      -0.0160616000
_diffrn_orient_matrix_UB_21      0.0386550000
_diffrn_orient_matrix_UB_22      -0.1325694000
_diffrn_orient_matrix_UB_23      0.0542314000
_diffrn_orient_matrix_UB_31      -0.0340871000
_diffrn_orient_matrix_UB_32      -0.1047453000
_diffrn_orient_matrix_UB_33      -0.0759572000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5047
_reflns_number_total             5086
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.432
_refine_diff_density_min         -1.505
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         5086
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0196
_refine_ls_R_factor_gt           0.0196
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0263P)²+21.9214P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0508
_refine_ls_wR_factor_ref         0.0509
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Rigid body (RIGU) restrains
 Cl1, C31
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Others
 Fixed Sof: H31A(0.5) H31B(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B)
4.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11), C14(H14), C15(H15),
 C16(H16), C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24),
  C26(H26), C27(H27), C28(H28), C29(H29), C30(H30)
;
_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
Au1 Au 0.63824(2) 0.23778(2) 0.82485(2) 0.01746(5) Uani 1 1 d . . . . .
P1 P 0.58479(2) 0.12405(7) 0.69949(4) 0.01538(12) Uani 1 1 d . . . . .
O1 O 0.79570(10) 0.6824(3) 1.32693(13) 0.0362(5) Uani 1 1 d . . . . .
O2 O 0.82588(9) 0.8565(3) 1.30369(13) 0.0368(5) Uani 1 1 d . . . . .
N1 N 0.79957(10) 0.7411(3) 1.28393(15) 0.0245(5) Uani 1 1 d . . . . .
C1 C 0.67881(10) 0.3490(3) 0.93044(16) 0.0218(5) Uani 1 1 d . . . . .
C2 C 0.70039(10) 0.4207(3) 0.99150(16) 0.0204(5) Uani 1 1 d . . . . .
C3 C 0.72561(10) 0.5053(3) 1.06439(15) 0.0185(5) Uani 1 1 d . . . . .
C4 C 0.74950(10) 0.4299(3) 1.13621(16) 0.0206(5) Uani 1 1 d . . . . .
H4 H 0.7504 0.3240 1.1375 0.025 Uiso 1 1 calc R . . . .
C5 C 0.77220(10) 0.5112(3) 1.20669(15) 0.0201(5) Uani 1 1 d . . . . .
H5 H 0.7868 0.4596 1.2539 0.024 Uiso 1 1 calc R . . . .
C6 C 0.77279(10) 0.6669(3) 1.20587(15) 0.0183(5) Uani 1 1 d . . . . .
C7 C 0.74990(11) 0.7542(3) 1.13570(17) 0.0184(5) Uani 1 1 d . . . . .
C8 C 0.74682(11) 0.9154(3) 1.13010(17) 0.0247(5) Uani 1 1 d . . . . .
H8 H 0.7629 0.9727 1.1766 0.030 Uiso 1 1 calc R . . . .
C9 C 0.72077(12) 0.9879(3) 1.05784(18) 0.0297(6) Uani 1 1 d . . . . .
H9 H 0.7194 1.0937 1.0558 0.036 Uiso 1 1 calc R . . . .
C10 C 0.69595(12) 0.9043(3) 0.98659(18) 0.0300(6) Uani 1 1 d . . . . .
H10 H 0.6781 0.9550 0.9376 0.036 Uiso 1 1 calc R . . . .
C11 C 0.69795(12) 0.7491(3) 0.98894(18) 0.0243(6) Uani 1 1 d . . . . .
H11 H 0.6815 0.6949 0.9414 0.029 Uiso 1 1 calc R . . . .
C12 C 0.72470(9) 0.6691(3) 1.06268(15) 0.0174(5) Uani 1 1 d . . . . .
C13 C 0.57666(10) -0.0800(3) 0.69788(15) 0.0174(5) Uani 1 1 d . . . . .
C14 C 0.61996(10) -0.1676(3) 0.76321(16) 0.0205(5) Uani 1 1 d . . . . .
H14 H 0.6518 -0.1207 0.8082 0.025 Uiso 1 1 calc R . . . .
C15 C 0.61544(12) -0.3251(3) 0.76096(18) 0.0262(6) Uani 1 1 d . . . . .
H15 H 0.6443 -0.3837 0.8045 0.031 Uiso 1 1 calc R . . . .
C16 C 0.56793(12) -0.3949(3) 0.69393(19) 0.0289(6) Uani 1 1 d . . . . .
H16 H 0.5650 -0.5004 0.6926 0.035 Uiso 1 1 calc R . . . .
C17 C 0.52471(12) -0.3084(3) 0.62877(19) 0.0289(6) Uani 1 1 d . . . . .
H17 H 0.4929 -0.3557 0.5838 0.035 Uiso 1 1 calc R . . . .
C18 C 0.52899(11) -0.1511(3) 0.63076(16) 0.0233(5) Uani 1 1 d . . . . .
H18 H 0.5000 -0.0929 0.5872 0.028 Uiso 1 1 calc R . . . .
C19 C 0.60373(9) 0.1522(3) 0.64625(15) 0.0170(5) Uani 1 1 d . . . . .
C20 C 0.59483(10) 0.0401(3) 0.59516(15) 0.0206(5) Uani 1 1 d . . . . .
H20 H 0.5803 -0.0530 0.5898 0.025 Uiso 1 1 calc R . . . .
C21 C 0.60747(10) 0.0665(3) 0.55227(16) 0.0238(5) Uani 1 1 d . . . . .
H21 H 0.6018 -0.0091 0.5187 0.029 Uiso 1 1 calc R . . . .
C22 C 0.62863(11) 0.2055(3) 0.55939(17) 0.0251(6) Uani 1 1 d . . . . .
H22 H 0.6361 0.2244 0.5293 0.030 Uiso 1 1 calc R . . . .
C23 C 0.63867(11) 0.3169(3) 0.61150(18) 0.0254(6) Uani 1 1 d . . . . .
H23 H 0.6535 0.4093 0.6171 0.030 Uiso 1 1 calc R . . . .
C24 C 0.62666(10) 0.2907(3) 0.65514(17) 0.0218(5) Uani 1 1 d . . . . .
H24 H 0.6338 0.3651 0.6904 0.026 Uiso 1 1 calc R . . . .
C25 C 0.51822(10) 0.2035(3) 0.63103(16) 0.0193(5) Uani 1 1 d . . . . .
C26 C 0.49143(11) 0.2660(3) 0.55484(17) 0.0220(6) Uani 1 1 d . . . . .
H26 H 0.5071 0.2652 0.5362 0.026 Uiso 1 1 calc R . . . .
C27 C 0.44129(11) 0.3297(3) 0.50637(18) 0.0290(6) Uani 1 1 d . . . . .
H27 H 0.4235 0.3709 0.4554 0.035 Uiso 1 1 calc R . . . .
C28 C 0.41787(12) 0.3319(4) 0.5338(2) 0.0361(7) Uani 1 1 d . . . . .
H28 H 0.3844 0.3747 0.5014 0.043 Uiso 1 1 calc R . . . .
C29 C 0.44429(14) 0.2702(4) 0.6095(2) 0.0425(8) Uani 1 1 d . . . . .
H29 H 0.4285 0.2717 0.6280 0.051 Uiso 1 1 calc R . . . .
C30 C 0.49418(13) 0.2061(4) 0.6580(2) 0.0336(7) Uani 1 1 d . . . . .
H30 H 0.5117 0.1647 0.7088 0.040 Uiso 1 1 calc R . . . .
Cl1 Cl 0.44793(6) 0.8317(4) 0.67134(10) 0.1659(12) Uani 1 1 d . U . . .
C31 C 0.5000 0.700(2) 0.7500 0.190(3) Uani 1 2 d S TU P . .
H31A H 0.5109 0.6361 0.7303 0.228 Uiso 0.5 1 calc R . . . .
H31B H 0.4891 0.6361 0.7697 0.228 Uiso 0.5 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
Au1 P1 2.2773(6) . ?
Au1 C1 1.999(3) . ?
P1 C13 1.811(3) . ?
P1 C19 1.816(2) . ?
P1 C25 1.821(3) . ?
O1 N1 1.222(3) . ?
O2 N1 1.231(3) . ?
N1 C6 1.467(3) . ?
C1 C2 1.201(4) . ?
C2 C3 1.433(3) . ?
C3 C4 1.386(4) . ?
C3 C12 1.438(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.398(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.367(4) . ?
C6 C7 1.419(4) . ?
C7 C8 1.418(4) . ?
C7 C12 1.438(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.364(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.404(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.364(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.416(4) . ?
C13 C14 1.394(4) . ?
C13 C18 1.393(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.389(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.386(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.387(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.387(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.394(3) . ?
C19 C24 1.401(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.387(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.385(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.391(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.384(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.390(4) . ?
C25 C30 1.392(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.392(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.380(5) . ?
C28 H28 0.9300 . ?
C28 C29 1.382(5) . ?
C29 H29 0.9300 . ?
C29 C30 1.386(5) . ?
C30 H30 0.9300 . ?
Cl1 C31 1.816(12) . ?
C31 Cl1 1.816(12) 2_656 ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Au1 P1 174.33(8) . . ?
C13 P1 Au1 115.83(8) . . ?
C13 P1 C19 104.81(11) . . ?
C13 P1 C25 105.53(12) . . ?
C19 P1 Au1 115.57(8) . . ?
C19 P1 C25 104.89(12) . . ?
C25 P1 Au1 109.22(8) . . ?
O1 N1 O2 123.5(2) . . ?
O1 N1 C6 118.1(2) . . ?
O2 N1 C6 118.4(2) . . ?
C2 C1 Au1 176.0(2) . . ?
C1 C2 C3 179.2(3) . . ?
C2 C3 C12 120.2(2) . . ?
C4 C3 C2 120.2(2) . . ?
C4 C3 C12 119.6(2) . . ?
C3 C4 H4 119.6 . . ?
C3 C4 C5 120.7(2) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 H5 120.1 . . ?
C6 C5 C4 119.7(2) . . ?
C6 C5 H5 120.1 . . ?
C5 C6 N1 115.4(2) . . ?
C5 C6 C7 123.7(2) . . ?
C7 C6 N1 120.9(2) . . ?
C6 C7 C12 116.0(2) . . ?
C8 C7 C6 126.0(2) . . ?
C8 C7 C12 117.9(2) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 C7 121.3(3) . . ?
C9 C8 H8 119.4 . . ?
C8 C9 H9 119.7 . . ?
C8 C9 C10 120.6(3) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.3(3) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 119.5 . . ?
C10 C11 C12 121.0(3) . . ?
C12 C11 H11 119.5 . . ?
C7 C12 C3 120.3(2) . . ?
C11 C12 C3 120.8(2) . . ?
C11 C12 C7 118.9(2) . . ?
C14 C13 P1 119.0(2) . . ?
C18 C13 P1 121.2(2) . . ?
C18 C13 C14 119.7(2) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.9(2) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.0(3) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 119.8 . . ?
C15 C16 C17 120.4(3) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.9(3) . . ?
C18 C17 H17 120.1 . . ?
C13 C18 H18 119.9 . . ?
C17 C18 C13 120.1(3) . . ?
C17 C18 H18 119.9 . . ?
C20 C19 P1 121.38(19) . . ?
C20 C19 C24 119.2(2) . . ?
C24 C19 P1 119.36(19) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.4(2) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.0(3) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 119.9(3) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.3(3) . . ?
C24 C23 H23 119.8 . . ?
C19 C24 H24 120.0 . . ?
C23 C24 C19 120.0(2) . . ?
C23 C24 H24 120.0 . . ?
C26 C25 P1 122.9(2) . . ?
C26 C25 C30 119.0(3) . . ?
C30 C25 P1 118.1(2) . . ?
C25 C26 H26 119.8 . . ?
C25 C26 C27 120.3(3) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.2(3) . . ?
C28 C27 H27 119.9 . . ?
C27 C28 H28 120.1 . . ?
C27 C28 C29 119.8(3) . . ?
C29 C28 H28 120.1 . . ?
C28 C29 H29 119.8 . . ?
C28 C29 C30 120.3(3) . . ?
C30 C29 H29 119.8 . . ?
C25 C30 H30 119.8 . . ?
C29 C30 C25 120.4(3) . . ?
C29 C30 H30 119.8 . . ?
Cl1 C31 Cl1 100.8(9) . 2_656 ?
Cl1 C31 H31A 111.6 2_656 . ?
Cl1 C31 H31A 111.6 . . ?
Cl1 C31 H31B 111.6 . . ?
Cl1 C31 H31B 111.6 2_656 . ?
H31A C31 H31B 109.4 . . ?

_shelx_SHELXL_version_number     2014/7
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0 0 -11 0.0417 0.0539 -0.4141 -10.5561 0.1517 -0.5155 0.8434
1 -6 -1 0.0471 0.9762 -5.6749 -1.3303 -0.2148 0.7179 0.6622
0 0 11 0.0424 0.0362 -0.1089 10.5408 -0.1733 0.5875 -0.7905
-1 6 3 0.0372 -0.9575 5.5781 2.5663 0.1910 -0.6373 -0.7466
0 -3 -9 0.0455 0.4026 -3.4007 -8.6559 -0.0085 -0.0030 1.0000
-23 -1 13 0.0124 -22.6095 -0.6668 13.0412 -0.9856 -0.0783 -0.1500
-4 3 11 0.0426 -4.1424 3.1638 10.5005 -0.1555 -0.0101 -0.9878
23 1 -12 0.0158 22.7816 1.1594 -11.9370 0.9968 0.0796 0.0087
2 0 -11 0.0326 1.5376 0.0121 -11.2494 0.2319 -0.5522 0.8008
1 6 1 0.0235 0.7633 5.6656 0.7436 0.2810 -0.6813 -0.6759
-2 0 11 0.0511 -1.5657 -0.1903 11.2558 -0.2413 0.5751 -0.7817
-1 -6 -1 0.0545 -0.7516 -5.6613 -0.8240 -0.2792 0.6768 0.6812

_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_GM390
_database_code_depnum_ccdc_archive 'CCDC 1452964'
_audit_update_record             
;
2016-02-11 deposited with the CCDC.
2018-02-16 downloaded from the CCDC.
;
_audit_creation_date             2016-01-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C66 H52 Cl N O2 P4 Ru'
_chemical_formula_sum            'C66 H52 Cl N O2 P4 Ru'
_chemical_formula_weight         1151.48
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C66 H52 Ru1 Cl1 N1 O2 P4'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 '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                   12.95865(9)
_cell_length_b                   21.29055(15)
_cell_length_c                   20.36872(17)
_cell_angle_alpha                90
_cell_angle_beta                 102.2772(8)
_cell_angle_gamma                90
_cell_volume                     5491.14(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    44851
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      71.9820
_cell_measurement_theta_min      3.0240
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.226
_exptl_absorpt_correction_T_max  0.902
_exptl_absorpt_correction_T_min  0.799
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2368
_exptl_crystal_size_max          0.2761
_exptl_crystal_size_mid          0.2256
_exptl_crystal_size_min          0.1482
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_unetI/netI     0.0182
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            81679
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.273
_diffrn_reflns_theta_min         3.039
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1297
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -33.00   45.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       35.2754  -19.0000  -30.0000 78

#__ type_ start__ end____ width___ exp.time_
  2 omega   44.00  103.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       35.2754    0.0000  -30.0000 59

#__ type_ start__ end____ width___ exp.time_
  3 omega   59.00  103.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       35.2754   77.0000    0.0000 44

#__ type_ start__ end____ width___ exp.time_
  4 omega   70.00  101.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       35.2754   38.0000   90.0000 31

#__ type_ start__ end____ width___ exp.time_
  5 omega   36.00   98.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       35.2754   38.0000  120.0000 62

#__ type_ start__ end____ width___ exp.time_
  6 omega   32.00   83.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       35.2754   57.0000  120.0000 51

#__ type_ start__ end____ width___ exp.time_
  7 omega   11.00   52.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       35.2754   77.0000    0.0000 41

#__ type_ start__ end____ width___ exp.time_
  8 omega   61.00  103.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       35.2754   77.0000  -60.0000 42

#__ type_ start__ end____ width___ exp.time_
  9 omega   63.00   92.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       35.2754   77.0000 -150.0000 29

#__ type_ start__ end____ width___ exp.time_
 10 omega   26.00   51.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       35.2754   57.0000  -90.0000 25

#__ type_ start__ end____ width___ exp.time_
 11 omega   13.00   53.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       35.2754   77.0000 -150.0000 40

#__ type_ start__ end____ width___ exp.time_
 12 omega   21.00   48.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       35.2754   38.0000 -180.0000 27

#__ type_ start__ end____ width___ exp.time_
 13 omega   10.00   59.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       35.2754   77.0000  -60.0000 49

#__ type_ start__ end____ width___ exp.time_
 14 omega  122.00  155.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000  -60.0000 33

#__ type_ start__ end____ width___ exp.time_
 15 omega  111.00  138.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000  -90.0000 27

#__ type_ start__ end____ width___ exp.time_
 16 omega  139.00  166.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000 -150.0000 27

#__ type_ start__ end____ width___ exp.time_
 17 omega  125.00  175.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -180.0000 50

#__ type_ start__ end____ width___ exp.time_
 18 omega  109.00  144.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  178.0000 -150.0000 35

#__ type_ start__ end____ width___ exp.time_
 19 omega  120.00  148.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  178.0000  -60.0000 28

#__ type_ start__ end____ width___ exp.time_
 20 omega  103.00  130.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  178.0000  -30.0000 27

#__ type_ start__ end____ width___ exp.time_
 21 omega  103.00  135.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000    0.0000 32

#__ type_ start__ end____ width___ exp.time_
 22 omega  100.00  173.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000  -30.0000 73

#__ type_ start__ end____ width___ exp.time_
 23 omega  148.00  175.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000    9.0000   75.3242 27

#__ type_ start__ end____ width___ exp.time_
 24 omega  134.00  174.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000  120.0000 40

#__ type_ start__ end____ width___ exp.time_
 25 omega  108.00  134.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000  120.0000 26

#__ type_ start__ end____ width___ exp.time_
 26 omega   92.00  124.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000  120.0000 32

#__ type_ start__ end____ width___ exp.time_
 27 omega   98.00  169.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   15.0000  120.0000 71

#__ type_ start__ end____ width___ exp.time_
 28 omega  104.00  136.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -15.0000  120.0000 32

#__ type_ start__ end____ width___ exp.time_
 29 omega   83.00  114.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000   60.0000 31

#__ type_ start__ end____ width___ exp.time_
 30 omega   78.00  116.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000   30.0000 38

#__ type_ start__ end____ width___ exp.time_
 31 omega  101.00  128.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -141.0000   17.0000 27

#__ type_ start__ end____ width___ exp.time_
 32 omega   89.00  116.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  -30.0000 27

#__ type_ start__ end____ width___ exp.time_
 33 omega   91.00  128.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000  -30.0000 37

#__ type_ start__ end____ width___ exp.time_
 34 omega   90.00  116.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
 35 omega   91.00  116.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000 -150.0000 25

#__ type_ start__ end____ width___ exp.time_
 36 omega   97.00  124.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000 -180.0000 27

#__ type_ start__ end____ width___ exp.time_
 37 omega   90.00  118.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -129.0000 -170.0000 28

#__ type_ start__ end____ width___ exp.time_
 38 omega   81.00  108.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000 -180.0000 27

#__ type_ start__ end____ width___ exp.time_
 39 omega   68.00   95.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -62.0000  -96.1343 27

#__ type_ start__ end____ width___ exp.time_
 40 omega   84.00  122.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000  -30.0000 38

#__ type_ start__ end____ width___ exp.time_
 41 omega   77.00  130.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   15.0000   90.0000 53

#__ type_ start__ end____ width___ exp.time_
 42 omega   80.00  117.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   15.0000  -30.0000 37

#__ type_ start__ end____ width___ exp.time_
 43 omega   90.00  121.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -60.0000 31

#__ type_ start__ end____ width___ exp.time_
 44 omega   97.00  124.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000 -120.0000 27

#__ type_ start__ end____ width___ exp.time_
 45 omega   98.00  149.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000 -180.0000 51

#__ type_ start__ end____ width___ exp.time_
 46 omega   88.00  150.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000 -180.0000 62

#__ type_ start__ end____ width___ exp.time_
 47 omega   82.00  109.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -180.0000 27

#__ type_ start__ end____ width___ exp.time_
 48 omega   57.00   86.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  178.0000 -150.0000 29

#__ type_ start__ end____ width___ exp.time_
 49 omega   52.00   92.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000    9.0000   75.3242 40

#__ type_ start__ end____ width___ exp.time_
 50 omega   58.00   87.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000    0.0000 29

#__ type_ start__ end____ width___ exp.time_
 51 omega   53.00   83.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000  -30.0000 30

#__ type_ start__ end____ width___ exp.time_
 52 omega   52.00   96.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000    0.0000 44

#__ type_ start__ end____ width___ exp.time_
 53 omega   68.00   93.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -95.0000   60.0000 25

#__ type_ start__ end____ width___ exp.time_
 54 omega   88.00  116.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000   90.0000 28

#__ type_ start__ end____ width___ exp.time_
 55 omega   51.00   85.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -141.0000   17.0000 34

#__ type_ start__ end____ width___ exp.time_
 56 omega   48.00   75.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  -30.0000 27

#__ type_ start__ end____ width___ exp.time_
 57 omega   44.00   78.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -95.0000  -90.0000 34

#__ type_ start__ end____ width___ exp.time_
 58 omega   51.00  109.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -95.0000 -120.0000 58

#__ type_ start__ end____ width___ exp.time_
 59 omega   49.00   76.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000 -150.0000 27

#__ type_ start__ end____ width___ exp.time_
 60 omega   42.00  106.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -95.0000 -180.0000 64

#__ type_ start__ end____ width___ exp.time_
 61 omega   49.00   74.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -90.0000 25

#__ type_ start__ end____ width___ exp.time_
 62 omega   44.00   90.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -60.0000 46

#__ type_ start__ end____ width___ exp.time_
 63 omega   38.00   65.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -120.0000 27

#__ type_ start__ end____ width___ exp.time_
 64 omega   41.00   98.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000 -180.0000 57

#__ type_ start__ end____ width___ exp.time_
 65 omega   46.00   71.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000 -180.0000 25

#__ type_ start__ end____ width___ exp.time_
 66 omega   42.00   67.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000 -180.0000 25

#__ type_ start__ end____ width___ exp.time_
 67 omega   51.00   83.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -95.0000 -150.0000 32

#__ type_ start__ end____ width___ exp.time_
 68 omega   39.00   87.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -95.0000  -60.0000 48

#__ type_ start__ end____ width___ exp.time_
 69 omega   40.00   93.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  -30.0000 53

#__ type_ start__ end____ width___ exp.time_
 70 omega   48.00   78.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000   60.0000 30

#__ type_ start__ end____ width___ exp.time_
 71 omega   45.00   74.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000   60.0000 29

#__ type_ start__ end____ width___ exp.time_
 72 omega   43.00   84.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -95.0000    0.0000 41

#__ type_ start__ end____ width___ exp.time_
 73 omega   41.00  108.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000    0.0000 67

#__ type_ start__ end____ width___ exp.time_
 74 omega   55.00   85.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -15.0000  120.0000 30

#__ type_ start__ end____ width___ exp.time_
 75 omega   73.00  100.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -21.0000  170.8122 27

#__ type_ start__ end____ width___ exp.time_
 76 omega   41.00   91.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000   90.0000 50

#__ type_ start__ end____ width___ exp.time_
 77 omega   38.00   65.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   90.0000 27

#__ type_ start__ end____ width___ exp.time_
 78 omega   20.00   47.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       35.2754  -57.0000  150.0000 27

#__ type_ start__ end____ width___ exp.time_
 79 omega   11.00   72.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       35.2754  -99.0000   60.0000 61

#__ type_ start__ end____ width___ exp.time_
 80 omega   53.00   94.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       35.2754 -141.0000   17.0000 41

#__ type_ start__ end____ width___ exp.time_
 81 omega   43.00   85.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       35.2754 -125.0000   60.0000 42

#__ type_ start__ end____ width___ exp.time_
 82 omega   40.00   83.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       35.2754 -125.0000  -30.0000 43

#__ type_ start__ end____ width___ exp.time_
 83 omega   38.00   63.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       35.2754 -125.0000  -60.0000 25

#__ type_ start__ end____ width___ exp.time_
 84 omega   21.00   48.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       35.2754  -57.0000 -180.0000 27

#__ type_ start__ end____ width___ exp.time_
 85 omega   56.00   86.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -180.0000 30

#__ type_ start__ end____ width___ exp.time_
 86 omega  -30.00   15.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       35.2754  -38.0000 -180.0000 45

#__ type_ start__ end____ width___ exp.time_
 87 omega  -30.00   -5.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       35.2754  -57.0000 -180.0000 25

#__ type_ start__ end____ width___ exp.time_
 88 omega   -3.00   40.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       35.2754  -19.0000 -180.0000 43

#__ type_ start__ end____ width___ exp.time_
 89 omega  -32.00    6.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       35.2754  -38.0000  -60.0000 38

#__ type_ start__ end____ width___ exp.time_
 90 omega    4.00   74.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       35.2754  -99.0000  150.0000 70

#__ type_ start__ end____ width___ exp.time_
 91 omega  -28.00    0.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       35.2754  -57.0000  150.0000 28
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0284116000
_diffrn_orient_matrix_UB_12      -0.0500315000
_diffrn_orient_matrix_UB_13      -0.0478812000
_diffrn_orient_matrix_UB_21      -0.0198588000
_diffrn_orient_matrix_UB_22      -0.0521255000
_diffrn_orient_matrix_UB_23      0.0482906000
_diffrn_orient_matrix_UB_31      -0.1166114000
_diffrn_orient_matrix_UB_32      -0.0032643000
_diffrn_orient_matrix_UB_33      -0.0370543000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9712
_reflns_number_total             10800
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.878
_refine_diff_density_min         -0.471
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.161
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     676
_refine_ls_number_reflns         10800
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0402
_refine_ls_restrained_S_all      1.161
_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)+(0.0268P)²+13.7592P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0928
_refine_ls_wR_factor_ref         0.0992
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B), C54(H54A,H54B)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C12(H12), C13(H13), C14(H14), C15(H15),
 C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24), C25(H25), C26(H26),
  C27(H27), C28(H28), C31(H31), C32(H32), C33(H33), C34(H34), C35(H35),
 C37(H37), C38(H38), C39(H39), C40(H40), C41(H41), C43(H43), C44(H44), C45(H45),
  C46(H46), C47(H47), C49(H49), C50(H50), C51(H51), C52(H52), C53(H53),
 C56(H56), C57(H57), C58(H58), C59(H59), C60(H60), C62(H62), C63(H63), C64(H64),
  C65(H65), C66(H66)
;
_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 0.84601(2) 0.58387(2) 0.73806(2) 0.01673(7) Uani 1 1 d . . . . .
Cl1 Cl 0.91523(5) 0.48768(3) 0.80217(4) 0.02335(15) Uani 1 1 d . . . . .
P1 P 0.98648(6) 0.60422(3) 0.68358(4) 0.02008(15) Uani 1 1 d . . . . .
P2 P 0.80293(6) 0.54410(3) 0.62874(4) 0.01903(15) Uani 1 1 d . . . . .
P3 P 0.88564(6) 0.62226(3) 0.84956(4) 0.01852(15) Uani 1 1 d . . . . .
P4 P 0.70206(5) 0.56254(3) 0.78808(4) 0.01751(14) Uani 1 1 d . . . . .
O1 O 0.5670(2) 0.91395(13) 0.44141(13) 0.0427(6) Uani 1 1 d . . . . .
O2 O 0.45515(19) 0.93015(12) 0.50427(14) 0.0376(6) Uani 1 1 d . . . . .
N1 N 0.5312(2) 0.90270(12) 0.49091(14) 0.0257(6) Uani 1 1 d . . . . .
C1 C 0.7795(2) 0.66192(14) 0.69170(15) 0.0195(6) Uani 1 1 d . . . . .
C2 C 0.7368(2) 0.70670(14) 0.66095(16) 0.0238(6) Uani 1 1 d . . . . .
C3 C 0.6844(2) 0.75809(14) 0.62258(15) 0.0216(6) Uani 1 1 d . . . . .
C4 C 0.7415(2) 0.81203(14) 0.60970(15) 0.0207(6) Uani 1 1 d . . . . .
C5 C 0.8502(2) 0.81985(15) 0.64071(16) 0.0253(6) Uani 1 1 d . . . . .
H5 H 0.8862 0.7871 0.6659 0.030 Uiso 1 1 calc R . . . .
C6 C 0.9023(3) 0.87425(15) 0.63421(17) 0.0285(7) Uani 1 1 d . . . . .
H6 H 0.9728 0.8787 0.6557 0.034 Uiso 1 1 calc R . . . .
C7 C 0.8496(3) 0.92401(15) 0.59479(17) 0.0275(7) Uani 1 1 d . . . . .
H7 H 0.8852 0.9615 0.5918 0.033 Uiso 1 1 calc R . . . .
C8 C 0.7477(3) 0.91779(14) 0.56121(16) 0.0247(6) Uani 1 1 d . . . . .
H8 H 0.7153 0.9503 0.5340 0.030 Uiso 1 1 calc R . . . .
C9 C 0.6897(2) 0.86162(14) 0.56728(15) 0.0212(6) Uani 1 1 d . . . . .
C10 C 0.5833(2) 0.85357(14) 0.53731(15) 0.0221(6) Uani 1 1 d . . . . .
C11 C 0.5220(2) 0.80319(14) 0.55118(16) 0.0241(6) Uani 1 1 d . . . . .
C12 C 0.4122(3) 0.79679(16) 0.52346(19) 0.0329(7) Uani 1 1 d . . . . .
H12 H 0.3791 0.8247 0.4905 0.039 Uiso 1 1 calc R . . . .
C13 C 0.3552(3) 0.75037(18) 0.5446(2) 0.0413(9) Uani 1 1 d . . . . .
H13 H 0.2832 0.7473 0.5266 0.050 Uiso 1 1 calc R . . . .
C14 C 0.4040(3) 0.70658(18) 0.5936(2) 0.0431(9) Uani 1 1 d . . . . .
H14 H 0.3634 0.6763 0.6093 0.052 Uiso 1 1 calc R . . . .
C15 C 0.5097(3) 0.70867(16) 0.61771(19) 0.0326(7) Uani 1 1 d . . . . .
H15 H 0.5414 0.6784 0.6484 0.039 Uiso 1 1 calc R . . . .
C16 C 0.5734(2) 0.75615(14) 0.59706(16) 0.0244(6) Uani 1 1 d . . . . .
C17 C 1.0998(2) 0.55041(15) 0.68885(16) 0.0245(6) Uani 1 1 d . . . . .
C18 C 1.1471(3) 0.54136(18) 0.63422(18) 0.0340(8) Uani 1 1 d . . . . .
H18 H 1.1200 0.5614 0.5937 0.041 Uiso 1 1 calc R . . . .
C19 C 1.2346(3) 0.50258(19) 0.6400(2) 0.0396(8) Uani 1 1 d . . . . .
H19 H 1.2656 0.4967 0.6033 0.048 Uiso 1 1 calc R . . . .
C20 C 1.2758(3) 0.47270(17) 0.6999(2) 0.0350(8) Uani 1 1 d . . . . .
H20 H 1.3349 0.4471 0.7037 0.042 Uiso 1 1 calc R . . . .
C21 C 1.2293(3) 0.48099(17) 0.7536(2) 0.0355(8) Uani 1 1 d . . . . .
H21 H 1.2569 0.4608 0.7940 0.043 Uiso 1 1 calc R . . . .
C22 C 1.1409(3) 0.51941(16) 0.74813(18) 0.0301(7) Uani 1 1 d . . . . .
H22 H 1.1092 0.5242 0.7847 0.036 Uiso 1 1 calc R . . . .
C23 C 1.0476(2) 0.68109(14) 0.67639(17) 0.0261(7) Uani 1 1 d . . . . .
C24 C 1.0838(3) 0.71717(17) 0.73317(19) 0.0355(8) Uani 1 1 d . . . . .
H24 H 1.0742 0.7033 0.7747 0.043 Uiso 1 1 calc R . . . .
C25 C 1.1345(3) 0.77413(17) 0.7283(2) 0.0414(9) Uani 1 1 d . . . . .
H25 H 1.1596 0.7978 0.7668 0.050 Uiso 1 1 calc R . . . .
C26 C 1.1478(3) 0.79560(17) 0.6667(2) 0.0431(9) Uani 1 1 d . . . . .
H26 H 1.1825 0.8334 0.6637 0.052 Uiso 1 1 calc R . . . .
C27 C 1.1093(3) 0.76094(19) 0.6098(2) 0.0455(10) Uani 1 1 d . . . . .
H27 H 1.1159 0.7761 0.5681 0.055 Uiso 1 1 calc R . . . .
C28 C 1.0606(3) 0.70334(17) 0.6143(2) 0.0374(8) Uani 1 1 d . . . . .
H28 H 1.0366 0.6796 0.5757 0.045 Uiso 1 1 calc R . . . .
C29 C 0.9036(2) 0.59095(15) 0.59884(15) 0.0240(6) Uani 1 1 d . . . . .
H29A H 0.8753 0.6296 0.5769 0.029 Uiso 1 1 calc R . . . .
H29B H 0.9398 0.5672 0.5699 0.029 Uiso 1 1 calc R . . . .
C30 C 0.6772(2) 0.56275(14) 0.57215(15) 0.0239(6) Uani 1 1 d . . . . .
C31 C 0.6731(3) 0.59010(18) 0.51015(18) 0.0363(8) Uani 1 1 d . . . . .
H31 H 0.7355 0.5982 0.4960 0.044 Uiso 1 1 calc R . . . .
C32 C 0.5768(3) 0.6056(2) 0.4688(2) 0.0467(10) Uani 1 1 d . . . . .
H32 H 0.5750 0.6246 0.4275 0.056 Uiso 1 1 calc R . . . .
C33 C 0.4844(3) 0.5928(2) 0.4889(2) 0.0437(9) Uani 1 1 d . . . . .
H33 H 0.4198 0.6029 0.4611 0.052 Uiso 1 1 calc R . . . .
C34 C 0.4878(3) 0.5651(2) 0.5504(2) 0.0431(9) Uani 1 1 d . . . . .
H34 H 0.4253 0.5564 0.5641 0.052 Uiso 1 1 calc R . . . .
C35 C 0.5840(3) 0.55004(18) 0.59208(17) 0.0324(7) Uani 1 1 d . . . . .
H35 H 0.5856 0.5313 0.6335 0.039 Uiso 1 1 calc R . . . .
C36 C 0.8309(2) 0.46370(15) 0.60415(15) 0.0228(6) Uani 1 1 d . . . . .
C37 C 0.7899(3) 0.44095(17) 0.54062(18) 0.0364(8) Uani 1 1 d . . . . .
H37 H 0.7435 0.4656 0.5101 0.044 Uiso 1 1 calc R . . . .
C38 C 0.8171(3) 0.38170(19) 0.5215(2) 0.0437(9) Uani 1 1 d . . . . .
H38 H 0.7900 0.3673 0.4781 0.052 Uiso 1 1 calc R . . . .
C39 C 0.8838(3) 0.34418(18) 0.5666(2) 0.0430(9) Uani 1 1 d . . . . .
H39 H 0.9007 0.3041 0.5542 0.052 Uiso 1 1 calc R . . . .
C40 C 0.9250(4) 0.3664(2) 0.6297(2) 0.0520(11) Uani 1 1 d . . . . .
H40 H 0.9707 0.3414 0.6602 0.062 Uiso 1 1 calc R . . . .
C41 C 0.8992(3) 0.42617(19) 0.64898(19) 0.0429(9) Uani 1 1 d . . . . .
H41 H 0.9279 0.4408 0.6920 0.051 Uiso 1 1 calc R . . . .
C42 C 1.0072(2) 0.60340(14) 0.91072(15) 0.0223(6) Uani 1 1 d . . . . .
C43 C 1.1037(3) 0.60807(15) 0.89137(16) 0.0274(7) Uani 1 1 d . . . . .
H43 H 1.1055 0.6193 0.8475 0.033 Uiso 1 1 calc R . . . .
C44 C 1.1972(3) 0.59598(16) 0.93724(18) 0.0309(7) Uani 1 1 d . . . . .
H44 H 1.2613 0.5984 0.9238 0.037 Uiso 1 1 calc R . . . .
C45 C 1.1955(3) 0.58028(16) 1.00303(18) 0.0320(7) Uani 1 1 d . . . . .
H45 H 1.2583 0.5733 1.0341 0.038 Uiso 1 1 calc R . . . .
C46 C 1.0999(3) 0.57514(16) 1.02209(17) 0.0316(7) Uani 1 1 d . . . . .
H46 H 1.0984 0.5641 1.0661 0.038 Uiso 1 1 calc R . . . .
C47 C 1.0060(3) 0.58625(15) 0.97620(16) 0.0272(7) Uani 1 1 d . . . . .
H47 H 0.9420 0.5822 0.9895 0.033 Uiso 1 1 calc R . . . .
C48 C 0.8614(2) 0.70359(14) 0.87171(16) 0.0239(6) Uani 1 1 d . . . . .
C49 C 0.8540(3) 0.74960(15) 0.82264(17) 0.0280(7) Uani 1 1 d . . . . .
H49 H 0.8684 0.7397 0.7810 0.034 Uiso 1 1 calc R . . . .
C50 C 0.8250(3) 0.81033(17) 0.8355(2) 0.0412(9) Uani 1 1 d . . . . .
H50 H 0.8190 0.8411 0.8025 0.049 Uiso 1 1 calc R . . . .
C51 C 0.8052(4) 0.82486(19) 0.8977(2) 0.0538(12) Uani 1 1 d . . . . .
H51 H 0.7851 0.8655 0.9062 0.065 Uiso 1 1 calc R . . . .
C52 C 0.8151(4) 0.77957(18) 0.9476(2) 0.0487(11) Uani 1 1 d . . . . .
H52 H 0.8029 0.7900 0.9896 0.058 Uiso 1 1 calc R . . . .
C53 C 0.8430(3) 0.71889(16) 0.93446(18) 0.0339(8) Uani 1 1 d . . . . .
H53 H 0.8495 0.6883 0.9677 0.041 Uiso 1 1 calc R . . . .
C54 C 0.7772(2) 0.57823(14) 0.87516(14) 0.0199(6) Uani 1 1 d . . . . .
H54A H 0.7379 0.6037 0.9008 0.024 Uiso 1 1 calc R . . . .
H54B H 0.8015 0.5400 0.8996 0.024 Uiso 1 1 calc R . . . .
C55 C 0.6452(2) 0.48376(14) 0.78672(15) 0.0213(6) Uani 1 1 d . . . . .
C56 C 0.5822(3) 0.46764(16) 0.83150(17) 0.0301(7) Uani 1 1 d . . . . .
H56 H 0.5711 0.4964 0.8637 0.036 Uiso 1 1 calc R . . . .
C57 C 0.5360(3) 0.40869(17) 0.82802(19) 0.0381(8) Uani 1 1 d . . . . .
H57 H 0.4943 0.3979 0.8582 0.046 Uiso 1 1 calc R . . . .
C58 C 0.5516(3) 0.36574(17) 0.7800(2) 0.0388(8) Uani 1 1 d . . . . .
H58 H 0.5196 0.3264 0.7775 0.047 Uiso 1 1 calc R . . . .
C59 C 0.6145(3) 0.38143(16) 0.73585(19) 0.0353(8) Uani 1 1 d . . . . .
H59 H 0.6254 0.3525 0.7037 0.042 Uiso 1 1 calc R . . . .
C60 C 0.6619(3) 0.44028(15) 0.73911(17) 0.0275(7) Uani 1 1 d . . . . .
H60 H 0.7047 0.4506 0.7094 0.033 Uiso 1 1 calc R . . . .
C61 C 0.5848(2) 0.61259(14) 0.78032(15) 0.0214(6) Uani 1 1 d . . . . .
C62 C 0.5940(3) 0.67285(15) 0.80690(18) 0.0317(7) Uani 1 1 d . . . . .
H62 H 0.6604 0.6888 0.8260 0.038 Uiso 1 1 calc R . . . .
C63 C 0.5048(3) 0.70946(17) 0.8052(2) 0.0409(9) Uani 1 1 d . . . . .
H63 H 0.5119 0.7494 0.8242 0.049 Uiso 1 1 calc R . . . .
C64 C 0.4062(3) 0.68750(18) 0.7757(2) 0.0422(9) Uani 1 1 d . . . . .
H64 H 0.3468 0.7123 0.7748 0.051 Uiso 1 1 calc R . . . .
C65 C 0.3963(3) 0.62835(18) 0.7476(2) 0.0391(9) Uani 1 1 d . . . . .
H65 H 0.3298 0.6134 0.7271 0.047 Uiso 1 1 calc R . . . .
C66 C 0.4845(3) 0.59089(16) 0.74967(18) 0.0299(7) Uani 1 1 d . . . . .
H66 H 0.4768 0.5511 0.7305 0.036 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
Ru1 Cl1 2.4911(7) . ?
Ru1 P1 2.3646(7) . ?
Ru1 P2 2.3362(7) . ?
Ru1 P3 2.3652(7) . ?
Ru1 P4 2.3521(7) . ?
Ru1 C1 2.012(3) . ?
P1 C17 1.848(3) . ?
P1 C23 1.838(3) . ?
P1 C29 1.851(3) . ?
P2 C29 1.845(3) . ?
P2 C30 1.828(3) . ?
P2 C36 1.841(3) . ?
P3 C42 1.833(3) . ?
P3 C48 1.833(3) . ?
P3 C54 1.854(3) . ?
P4 C54 1.863(3) . ?
P4 C55 1.830(3) . ?
P4 C61 1.835(3) . ?
O1 N1 1.220(4) . ?
O2 N1 1.225(4) . ?
N1 C10 1.474(4) . ?
C1 C2 1.208(4) . ?
C2 C3 1.430(4) . ?
C3 C4 1.421(4) . ?
C3 C16 1.422(4) . ?
C4 C5 1.425(4) . ?
C4 C9 1.437(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.361(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.414(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.358(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.432(4) . ?
C9 C10 1.394(4) . ?
C10 C11 1.399(4) . ?
C11 C12 1.421(4) . ?
C11 C16 1.434(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.357(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.413(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.354(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.424(4) . ?
C17 C18 1.393(5) . ?
C17 C22 1.380(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.386(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.378(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.369(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.393(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.384(5) . ?
C23 C28 1.394(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.393(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.380(6) . ?
C26 H26 0.9300 . ?
C26 C27 1.376(6) . ?
C27 H27 0.9300 . ?
C27 C28 1.391(5) . ?
C28 H28 0.9300 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.381(5) . ?
C30 C35 1.381(5) . ?
C31 H31 0.9300 . ?
C31 C32 1.389(5) . ?
C32 H32 0.9300 . ?
C32 C33 1.373(6) . ?
C33 H33 0.9300 . ?
C33 C34 1.376(6) . ?
C34 H34 0.9300 . ?
C34 C35 1.388(5) . ?
C35 H35 0.9300 . ?
C36 C37 1.378(5) . ?
C36 C41 1.382(5) . ?
C37 H37 0.9300 . ?
C37 C38 1.387(5) . ?
C38 H38 0.9300 . ?
C38 C39 1.375(6) . ?
C39 H39 0.9300 . ?
C39 C40 1.369(6) . ?
C40 H40 0.9300 . ?
C40 C41 1.392(5) . ?
C41 H41 0.9300 . ?
C42 C43 1.393(4) . ?
C42 C47 1.386(4) . ?
C43 H43 0.9300 . ?
C43 C44 1.388(4) . ?
C44 H44 0.9300 . ?
C44 C45 1.386(5) . ?
C45 H45 0.9300 . ?
C45 C46 1.379(5) . ?
C46 H46 0.9300 . ?
C46 C47 1.388(5) . ?
C47 H47 0.9300 . ?
C48 C49 1.388(5) . ?
C48 C53 1.388(5) . ?
C49 H49 0.9300 . ?
C49 C50 1.387(5) . ?
C50 H50 0.9300 . ?
C50 C51 1.378(6) . ?
C51 H51 0.9300 . ?
C51 C52 1.387(6) . ?
C52 H52 0.9300 . ?
C52 C53 1.383(5) . ?
C53 H53 0.9300 . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C55 C56 1.390(4) . ?
C55 C60 1.390(4) . ?
C56 H56 0.9300 . ?
C56 C57 1.386(5) . ?
C57 H57 0.9300 . ?
C57 C58 1.385(5) . ?
C58 H58 0.9300 . ?
C58 C59 1.377(5) . ?
C59 H59 0.9300 . ?
C59 C60 1.390(5) . ?
C60 H60 0.9300 . ?
C61 C62 1.388(4) . ?
C61 C66 1.395(4) . ?
C62 H62 0.9300 . ?
C62 C63 1.389(5) . ?
C63 H63 0.9300 . ?
C63 C64 1.373(5) . ?
C64 H64 0.9300 . ?
C64 C65 1.378(6) . ?
C65 H65 0.9300 . ?
C65 C66 1.387(5) . ?
C66 H66 0.9300 . ?

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 Ru1 Cl1 99.75(3) . . ?
P1 Ru1 P3 110.84(3) . . ?
P2 Ru1 Cl1 100.84(3) . . ?
P2 Ru1 P1 70.79(3) . . ?
P2 Ru1 P3 178.30(3) . . ?
P2 Ru1 P4 106.98(3) . . ?
P3 Ru1 Cl1 78.48(2) . . ?
P4 Ru1 Cl1 81.06(2) . . ?
P4 Ru1 P1 177.72(3) . . ?
P4 Ru1 P3 71.40(3) . . ?
C1 Ru1 Cl1 174.48(8) . . ?
C1 Ru1 P1 85.64(8) . . ?
C1 Ru1 P2 81.98(8) . . ?
C1 Ru1 P3 98.57(8) . . ?
C1 Ru1 P4 93.60(8) . . ?
C17 P1 Ru1 122.74(11) . . ?
C17 P1 C29 104.85(14) . . ?
C23 P1 Ru1 126.05(10) . . ?
C23 P1 C17 101.88(14) . . ?
C23 P1 C29 103.67(15) . . ?
C29 P1 Ru1 93.30(10) . . ?
C29 P2 Ru1 94.37(10) . . ?
C30 P2 Ru1 121.51(10) . . ?
C30 P2 C29 105.78(14) . . ?
C30 P2 C36 103.36(14) . . ?
C36 P2 Ru1 125.12(10) . . ?
C36 P2 C29 102.65(14) . . ?
C42 P3 Ru1 123.83(10) . . ?
C42 P3 C48 101.96(14) . . ?
C42 P3 C54 106.93(14) . . ?
C48 P3 Ru1 123.31(10) . . ?
C48 P3 C54 103.20(14) . . ?
C54 P3 Ru1 94.16(9) . . ?
C54 P4 Ru1 94.34(9) . . ?
C55 P4 Ru1 121.60(10) . . ?
C55 P4 C54 107.81(13) . . ?
C55 P4 C61 101.99(14) . . ?
C61 P4 Ru1 124.69(10) . . ?
C61 P4 C54 103.51(14) . . ?
O1 N1 O2 123.7(3) . . ?
O1 N1 C10 117.8(3) . . ?
O2 N1 C10 118.5(3) . . ?
C2 C1 Ru1 176.4(3) . . ?
C1 C2 C3 177.8(3) . . ?
C4 C3 C2 120.9(3) . . ?
C4 C3 C16 118.8(3) . . ?
C16 C3 C2 120.2(3) . . ?
C3 C4 C5 121.1(3) . . ?
C3 C4 C9 120.6(3) . . ?
C5 C4 C9 118.2(3) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 C4 121.3(3) . . ?
C6 C5 H5 119.3 . . ?
C5 C6 H6 119.9 . . ?
C5 C6 C7 120.2(3) . . ?
C7 C6 H6 119.9 . . ?
C6 C7 H7 119.6 . . ?
C8 C7 C6 120.9(3) . . ?
C8 C7 H7 119.6 . . ?
C7 C8 H8 119.7 . . ?
C7 C8 C9 120.7(3) . . ?
C9 C8 H8 119.7 . . ?
C8 C9 C4 118.6(3) . . ?
C10 C9 C4 117.7(3) . . ?
C10 C9 C8 123.6(3) . . ?
C9 C10 N1 118.0(3) . . ?
C9 C10 C11 123.8(3) . . ?
C11 C10 N1 118.1(3) . . ?
C10 C11 C12 123.8(3) . . ?
C10 C11 C16 117.5(3) . . ?
C12 C11 C16 118.6(3) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 C11 120.6(3) . . ?
C13 C12 H12 119.7 . . ?
C12 C13 H13 119.6 . . ?
C12 C13 C14 120.9(3) . . ?
C14 C13 H13 119.6 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.0(3) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 119.3 . . ?
C14 C15 C16 121.4(3) . . ?
C16 C15 H15 119.3 . . ?
C3 C16 C11 120.8(3) . . ?
C3 C16 C15 121.2(3) . . ?
C15 C16 C11 118.1(3) . . ?
C18 C17 P1 121.2(3) . . ?
C22 C17 P1 120.1(2) . . ?
C22 C17 C18 118.7(3) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.3(3) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.5(3) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 120.2 . . ?
C21 C20 C19 119.6(3) . . ?
C21 C20 H20 120.2 . . ?
C20 C21 H21 119.8 . . ?
C20 C21 C22 120.4(3) . . ?
C22 C21 H21 119.8 . . ?
C17 C22 C21 120.6(3) . . ?
C17 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C24 C23 P1 120.2(3) . . ?
C24 C23 C28 119.0(3) . . ?
C28 C23 P1 120.8(3) . . ?
C23 C24 H24 119.8 . . ?
C23 C24 C25 120.3(4) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 H25 119.9 . . ?
C26 C25 C24 120.3(4) . . ?
C26 C25 H25 119.9 . . ?
C25 C26 H26 120.1 . . ?
C27 C26 C25 119.7(3) . . ?
C27 C26 H26 120.1 . . ?
C26 C27 H27 119.8 . . ?
C26 C27 C28 120.4(4) . . ?
C28 C27 H27 119.8 . . ?
C23 C28 H28 119.9 . . ?
C27 C28 C23 120.2(4) . . ?
C27 C28 H28 119.9 . . ?
P1 C29 H29A 112.8 . . ?
P1 C29 H29B 112.8 . . ?
P2 C29 P1 94.91(14) . . ?
P2 C29 H29A 112.8 . . ?
P2 C29 H29B 112.8 . . ?
H29A C29 H29B 110.2 . . ?
C31 C30 P2 121.6(3) . . ?
C35 C30 P2 119.4(2) . . ?
C35 C30 C31 119.0(3) . . ?
C30 C31 H31 119.7 . . ?
C30 C31 C32 120.6(4) . . ?
C32 C31 H31 119.7 . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 120.1(4) . . ?
C33 C32 H32 120.0 . . ?
C32 C33 H33 120.2 . . ?
C32 C33 C34 119.6(3) . . ?
C34 C33 H33 120.2 . . ?
C33 C34 H34 119.8 . . ?
C33 C34 C35 120.5(4) . . ?
C35 C34 H34 119.8 . . ?
C30 C35 C34 120.2(3) . . ?
C30 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C37 C36 P2 121.6(3) . . ?
C37 C36 C41 118.8(3) . . ?
C41 C36 P2 119.5(3) . . ?
C36 C37 H37 119.6 . . ?
C36 C37 C38 120.9(3) . . ?
C38 C37 H37 119.6 . . ?
C37 C38 H38 119.9 . . ?
C39 C38 C37 120.1(4) . . ?
C39 C38 H38 119.9 . . ?
C38 C39 H39 120.3 . . ?
C40 C39 C38 119.4(4) . . ?
C40 C39 H39 120.3 . . ?
C39 C40 H40 119.6 . . ?
C39 C40 C41 120.8(4) . . ?
C41 C40 H40 119.6 . . ?
C36 C41 C40 120.0(4) . . ?
C36 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
C43 C42 P3 119.1(2) . . ?
C47 C42 P3 121.9(2) . . ?
C47 C42 C43 119.0(3) . . ?
C42 C43 H43 119.9 . . ?
C44 C43 C42 120.3(3) . . ?
C44 C43 H43 119.9 . . ?
C43 C44 H44 119.8 . . ?
C45 C44 C43 120.3(3) . . ?
C45 C44 H44 119.8 . . ?
C44 C45 H45 120.3 . . ?
C46 C45 C44 119.4(3) . . ?
C46 C45 H45 120.3 . . ?
C45 C46 H46 119.7 . . ?
C45 C46 C47 120.5(3) . . ?
C47 C46 H46 119.7 . . ?
C42 C47 C46 120.4(3) . . ?
C42 C47 H47 119.8 . . ?
C46 C47 H47 119.8 . . ?
C49 C48 P3 118.6(2) . . ?
C53 C48 P3 121.4(2) . . ?
C53 C48 C49 119.9(3) . . ?
C48 C49 H49 120.0 . . ?
C50 C49 C48 120.1(3) . . ?
C50 C49 H49 120.0 . . ?
C49 C50 H50 120.2 . . ?
C51 C50 C49 119.6(4) . . ?
C51 C50 H50 120.2 . . ?
C50 C51 H51 119.6 . . ?
C50 C51 C52 120.7(4) . . ?
C52 C51 H51 119.6 . . ?
C51 C52 H52 120.2 . . ?
C53 C52 C51 119.7(4) . . ?
C53 C52 H52 120.2 . . ?
C48 C53 H53 120.0 . . ?
C52 C53 C48 120.0(3) . . ?
C52 C53 H53 120.0 . . ?
P3 C54 P4 95.56(13) . . ?
P3 C54 H54A 112.6 . . ?
P3 C54 H54B 112.6 . . ?
P4 C54 H54A 112.6 . . ?
P4 C54 H54B 112.6 . . ?
H54A C54 H54B 110.1 . . ?
C56 C55 P4 120.5(2) . . ?
C60 C55 P4 120.0(2) . . ?
C60 C55 C56 119.5(3) . . ?
C55 C56 H56 120.1 . . ?
C57 C56 C55 119.8(3) . . ?
C57 C56 H56 120.1 . . ?
C56 C57 H57 119.7 . . ?
C58 C57 C56 120.5(3) . . ?
C58 C57 H57 119.7 . . ?
C57 C58 H58 120.1 . . ?
C59 C58 C57 119.8(3) . . ?
C59 C58 H58 120.1 . . ?
C58 C59 H59 119.9 . . ?
C58 C59 C60 120.3(3) . . ?
C60 C59 H59 119.9 . . ?
C55 C60 C59 120.1(3) . . ?
C55 C60 H60 120.0 . . ?
C59 C60 H60 120.0 . . ?
C62 C61 P4 120.1(2) . . ?
C62 C61 C66 118.4(3) . . ?
C66 C61 P4 121.5(2) . . ?
C61 C62 H62 119.8 . . ?
C61 C62 C63 120.4(3) . . ?
C63 C62 H62 119.8 . . ?
C62 C63 H63 119.6 . . ?
C64 C63 C62 120.8(3) . . ?
C64 C63 H63 119.6 . . ?
C63 C64 H64 120.4 . . ?
C63 C64 C65 119.2(3) . . ?
C65 C64 H64 120.4 . . ?
C64 C65 H65 119.7 . . ?
C64 C65 C66 120.6(3) . . ?
C66 C65 H65 119.7 . . ?
C61 C66 H66 119.8 . . ?
C65 C66 C61 120.4(3) . . ?
C65 C66 H66 119.8 . . ?

_shelx_SHELXL_version_number     2014/7
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-8 -1 3 0.1464 -8.3819 -1.1753 2.7198 -0.3096 0.3591 0.8805
0 -1 13 0.1018 0.1390 -0.8836 12.8378 -0.5665 0.6632 -0.4890
8 1 -6 0.1103 8.1341 1.3590 -5.7552 0.4387 -0.5103 -0.7397
0 1 -13 0.1216 -0.3567 0.8524 -12.7571 0.5580 -0.6534 0.5115
-7 7 1 0.1314 -7.0578 7.4223 1.2525 -0.6318 -0.1862 0.7524
0 -12 -7 0.0748 -0.3823 -11.5043 -7.0128 0.9005 0.2686 0.3420
7 -9 -2 0.0905 6.6106 -8.5432 -2.1195 0.7167 0.2117 -0.6644
1 11 7 0.0738 0.6179 11.3921 7.0516 -0.8900 -0.2656 -0.3705
-7 -6 0 0.1465 -7.2988 -6.3117 -0.1237 0.1143 0.4680 0.8763
0 11 -7 0.0722 -0.0193 11.4334 -7.2533 -0.2253 -0.9459 0.2337
5 10 -4 0.0801 5.4004 10.4377 -3.5620 -0.1982 -0.8233 -0.5318
5 -6 7 0.1318 5.4281 -5.5472 6.5792 0.1167 0.4991 -0.8587
0 -12 7 0.0889 -0.4868 -11.6363 7.0960 0.2286 0.9589 -0.1682
-7 -3 -3 0.1666 -7.3640 -2.6401 -3.2796 0.0799 0.1255 0.9889
3 13 -2 0.0548 2.6945 13.0763 -1.6457 -0.4989 -0.8146 -0.2959
0 -13 3 0.0582 0.2852 -13.3355 3.2846 0.5180 0.8481 -0.1114

_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_GM232
_database_code_depnum_ccdc_archive 'CCDC 1452960'
_audit_update_record             
;
2016-02-11 deposited with the CCDC.
2018-02-16 downloaded from the CCDC.
;
_audit_creation_date             2016-01-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C53 H41 N O2 P2 Ru'
_chemical_formula_sum            'C53 H41 N O2 P2 Ru'
_chemical_formula_weight         886.88
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C30 H20 P2 N1 O2 Ru1 Cl1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 '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                   11.71137(11)
_cell_length_b                   16.83124(16)
_cell_length_c                   21.14557(16)
_cell_angle_alpha                90
_cell_angle_beta                 98.9865(8)
_cell_angle_gamma                90
_cell_volume                     4116.99(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    53730
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.1650
_cell_measurement_theta_min      3.3560
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.162
_exptl_absorpt_correction_T_max  0.830
_exptl_absorpt_correction_T_min  0.688
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1824
_exptl_crystal_size_max          0.196
_exptl_crystal_size_mid          0.1514
_exptl_crystal_size_min          0.0948
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_unetI/netI     0.0156
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            80158
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.412
_diffrn_reflns_theta_min         3.372
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1297
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   23.00   89.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.0254 -125.0000  -60.0000 66

#__ type_ start__ end____ width___ exp.time_
  2 omega   23.00   89.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.0254 -125.0000  120.0000 66

#__ type_ start__ end____ width___ exp.time_
  3 omega  -31.00   53.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.0254  -57.0000  150.0000 84

#__ type_ start__ end____ width___ exp.time_
  4 omega   23.00   89.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.0254 -125.0000 -120.0000 66

#__ type_ start__ end____ width___ exp.time_
  5 omega  -35.00   65.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.0254  -19.0000    0.0000 100

#__ type_ start__ end____ width___ exp.time_
  6 omega   17.00  105.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.0254   38.0000 -180.0000 88

#__ type_ start__ end____ width___ exp.time_
  7 omega  -33.00   55.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.0254  -38.0000  150.0000 88

#__ type_ start__ end____ width___ exp.time_
  8 omega   19.00  103.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.0254   57.0000  -60.0000 84

#__ type_ start__ end____ width___ exp.time_
  9 omega    9.00  104.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.0254   77.0000    0.0000 95

#__ type_ start__ end____ width___ exp.time_
 10 omega   70.00  178.00   1.0000    3.0500
omega____ theta____ kappa____ phi______ frames
    -      108.0000   15.0000  -60.0000 108

#__ type_ start__ end____ width___ exp.time_
 11 omega   38.00   90.00   1.0000    3.0500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   60.0000 52

#__ type_ start__ end____ width___ exp.time_
 12 omega   40.00   98.00   1.0000    3.0500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000 -180.0000 58

#__ type_ start__ end____ width___ exp.time_
 13 omega   38.00   90.00   1.0000    3.0500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -30.0000 52

#__ type_ start__ end____ width___ exp.time_
 14 omega   38.00  116.00   1.0000    3.0500
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000   90.0000 78

#__ type_ start__ end____ width___ exp.time_
 15 omega   40.00   98.00   1.0000    3.0500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  120.0000 58

#__ type_ start__ end____ width___ exp.time_
 16 omega   40.00  136.00   1.0000    3.0500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -80.0000   -2.3693 96

#__ type_ start__ end____ width___ exp.time_
 17 omega   40.00  135.00   1.0000    3.0500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000  120.0000 95

#__ type_ start__ end____ width___ exp.time_
 18 omega   57.00  150.00   1.0000    3.0500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  178.0000    0.0000 93

#__ type_ start__ end____ width___ exp.time_
 19 omega   40.00   98.00   1.0000    3.0500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000 -120.0000 58

#__ type_ start__ end____ width___ exp.time_
 20 omega   37.00  146.00   1.0000    3.0500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -15.0000    0.0000 109

#__ type_ start__ end____ width___ exp.time_
 21 omega   87.00  178.00   1.0000    3.0500
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000   90.0000 91

#__ type_ start__ end____ width___ exp.time_
 22 omega   37.00  146.00   1.0000    3.0500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -15.0000  -30.0000 109

#__ type_ start__ end____ width___ exp.time_
 23 omega   38.00  116.00   1.0000    3.0500
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000 -150.0000 78

#__ type_ start__ end____ width___ exp.time_
 24 omega   91.00  176.00   1.0000    3.0500
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000  -60.0000 85

#__ type_ start__ end____ width___ exp.time_
 25 omega   40.00  135.00   1.0000    3.0500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000   60.0000 95

#__ type_ start__ end____ width___ exp.time_
 26 omega   38.00  116.00   1.0000    3.0500
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  -60.0000 78

#__ type_ start__ end____ width___ exp.time_
 27 omega   39.00  110.00   1.0000    3.0500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -95.0000    0.0000 71

#__ type_ start__ end____ width___ exp.time_
 28 omega   41.00  126.00   1.0000    3.0500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000  120.0000 85

#__ type_ start__ end____ width___ exp.time_
 29 omega   39.00  110.00   1.0000    3.0500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -95.0000  -30.0000 71

#__ type_ start__ end____ width___ exp.time_
 30 omega   91.00  176.00   1.0000    3.0500
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000  -30.0000 85

#__ type_ start__ end____ width___ exp.time_
 31 omega  100.00  178.00   1.0000    3.0500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000  120.0000 78

#__ type_ start__ end____ width___ exp.time_
 32 omega   38.00  116.00   1.0000    3.0500
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  120.0000 78

#__ type_ start__ end____ width___ exp.time_
 33 omega   38.00  116.00   1.0000    3.0500
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  -90.0000 78

#__ type_ start__ end____ width___ exp.time_
 34 omega  104.00  175.00   1.0000    3.0500
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000    0.0000 71

#__ type_ start__ end____ width___ exp.time_
 35 omega  138.00  175.00   1.0000    3.0500
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000 -120.0000 37

#__ type_ start__ end____ width___ exp.time_
 36 omega   56.00   89.00   1.0000    3.0500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000    0.0000 33

#__ type_ start__ end____ width___ exp.time_
 37 omega   44.00   84.00   1.0000    3.0500
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000   30.0000 40

#__ type_ start__ end____ width___ exp.time_
 38 omega   89.00  114.00   1.0000    3.0500
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000   30.0000 25

#__ type_ start__ end____ width___ exp.time_
 39 omega   40.00  105.00   1.0000    3.0500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -95.0000 -150.0000 65

#__ type_ start__ end____ width___ exp.time_
 40 omega  110.00  136.00   1.0000    3.0500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
 41 omega   63.00  114.00   1.0000    3.0500
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  150.0000 51

#__ type_ start__ end____ width___ exp.time_
 42 omega   60.00   86.00   1.0000    3.0500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -95.0000  150.0000 26

#__ type_ start__ end____ width___ exp.time_
 43 omega   42.00   68.00   1.0000    3.0500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
 44 omega  110.00  135.00   1.0000    3.0500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000  -60.0000 25

#__ type_ start__ end____ width___ exp.time_
 45 omega   91.00  116.00   1.0000    3.0500
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000    0.0000 25

#__ type_ start__ end____ width___ exp.time_
 46 omega  106.00  171.00   1.0000    3.0500
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000 -180.0000 65

#__ type_ start__ end____ width___ exp.time_
 47 omega   55.00  103.00   1.0000    3.0500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -21.0000 -144.8466 48

#__ type_ start__ end____ width___ exp.time_
 48 omega   48.00   74.00   1.0000    3.0500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -95.0000 -120.0000 26

#__ type_ start__ end____ width___ exp.time_
 49 omega   51.00   97.00   1.0000    3.0500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000   60.0000 46

#__ type_ start__ end____ width___ exp.time_
 50 omega  139.00  167.00   1.0000    3.0500
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000  -90.0000 28

#__ type_ start__ end____ width___ exp.time_
 51 omega   82.00  126.00   1.0000    3.0500
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000    0.0000 44

#__ type_ start__ end____ width___ exp.time_
 52 omega  151.00  176.00   1.0000    3.0500
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000    0.0000 25

#__ type_ start__ end____ width___ exp.time_
 53 omega   51.00   76.00   1.0000    3.0500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000  -30.0000 25

#__ type_ start__ end____ width___ exp.time_
 54 omega  104.00  134.00   1.0000    3.0500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000  -30.0000 30

#__ type_ start__ end____ width___ exp.time_
 55 omega   60.00   88.00   1.0000    3.0500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -180.0000 28

#__ type_ start__ end____ width___ exp.time_
 56 omega   66.00   91.00   1.0000    3.0500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000  -13.7156 25

#__ type_ start__ end____ width___ exp.time_
 57 omega   58.00   84.00   1.0000    3.0500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  -30.0000 26

#__ type_ start__ end____ width___ exp.time_
 58 omega   40.00   81.00   1.0000    3.0500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -22.0000    1.3315 41

#__ type_ start__ end____ width___ exp.time_
 59 omega   73.00   98.00   1.0000    3.0500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000   90.0000 25

#__ type_ start__ end____ width___ exp.time_
 60 omega   40.00   65.00   1.0000    3.0500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -95.0000  -90.0000 25

#__ type_ start__ end____ width___ exp.time_
 61 omega   83.00  108.00   1.0000    3.0500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -55.0000  -54.6717 25

#__ type_ start__ end____ width___ exp.time_
 62 omega  107.00  147.00   1.0000    3.0500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000  -30.0000 40

#__ type_ start__ end____ width___ exp.time_
 63 omega  121.00  146.00   1.0000    3.0500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  178.0000 -150.0000 25

#__ type_ start__ end____ width___ exp.time_
 64 omega  100.00  126.00   1.0000    3.0500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  178.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
 65 omega  109.00  134.00   1.0000    3.0500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000 -180.0000 25

#__ type_ start__ end____ width___ exp.time_
 66 omega   84.00  120.00   1.0000    3.0500
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -123.0000  -24.8747 36
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.1021057000
_diffrn_orient_matrix_UB_12      0.0561948000
_diffrn_orient_matrix_UB_13      -0.0051975000
_diffrn_orient_matrix_UB_21      -0.0797873000
_diffrn_orient_matrix_UB_22      0.0722164000
_diffrn_orient_matrix_UB_23      0.0024754000
_diffrn_orient_matrix_UB_31      0.0306016000
_diffrn_orient_matrix_UB_32      0.0016367000
_diffrn_orient_matrix_UB_33      0.0735481000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8051
_reflns_number_total             8128
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.995
_refine_diff_density_min         -0.514
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         8128
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0321
_refine_ls_restrained_S_all      1.066
_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)+(0.0383P)²+4.9019P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0809
_refine_ls_wR_factor_ref         0.0810
_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:
 C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11), C13(H13), C14(H14),
 C15(H15), C16(H16), C17(H17), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23),
  C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C31(H31), C32(H32),
 C33(H33), C34(H34), C35(H35), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41),
  C43(H43), C44(H44), C45(H45), C46(H46), C47(H47), C49(H49), C50(H50),
 C51(H51), C52(H52), C53(H53)
;
_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 0.41537(2) 0.77632(2) 0.29319(2) 0.01964(6) Uani 1 1 d . . . . .
P1 P 0.47294(4) 0.86846(3) 0.37148(2) 0.01874(11) Uani 1 1 d . . . . .
P2 P 0.57806(4) 0.75121(3) 0.24783(2) 0.01947(11) Uani 1 1 d . . . . .
O1 O 0.7882(2) 0.46779(16) 0.63415(12) 0.0705(7) Uani 1 1 d . . . . .
O2 O 0.8175(2) 0.37923(16) 0.56563(13) 0.0708(7) Uani 1 1 d . . . . .
N1 N 0.7746(2) 0.44164(17) 0.57939(12) 0.0504(6) Uani 1 1 d . . . . .
C1 C 0.47117(18) 0.69389(13) 0.35941(10) 0.0226(4) Uani 1 1 d . . . . .
C2 C 0.5073(2) 0.64370(14) 0.39844(11) 0.0283(5) Uani 1 1 d . . . . .
C3 C 0.5712(2) 0.59003(15) 0.44268(12) 0.0314(5) Uani 1 1 d . . . . .
C4 C 0.6325(3) 0.61809(18) 0.49799(14) 0.0462(7) Uani 1 1 d . . . . .
H4 H 0.6311 0.6722 0.5069 0.055 Uiso 1 1 calc R . . . .
C5 C 0.6974(3) 0.56735(19) 0.54164(14) 0.0495(7) Uani 1 1 d . . . . .
H5 H 0.7364 0.5876 0.5799 0.059 Uiso 1 1 calc R . . . .
C6 C 0.7043(2) 0.48879(17) 0.52894(14) 0.0416(6) Uani 1 1 d . . . . .
C7 C 0.6455(2) 0.45394(16) 0.47168(12) 0.0344(5) Uani 1 1 d . . . . .
C8 C 0.6454(3) 0.37185(18) 0.45525(14) 0.0465(7) Uani 1 1 d . . . . .
H8 H 0.6871 0.3360 0.4834 0.056 Uiso 1 1 calc R . . . .
C9 C 0.5858(3) 0.34526(17) 0.39955(15) 0.0511(8) Uani 1 1 d . . . . .
H9 H 0.5887 0.2915 0.3899 0.061 Uiso 1 1 calc R . . . .
C10 C 0.5198(3) 0.39609(18) 0.35580(14) 0.0505(8) Uani 1 1 d . . . . .
H10 H 0.4804 0.3765 0.3173 0.061 Uiso 1 1 calc R . . . .
C11 C 0.5141(3) 0.47462(18) 0.37054(13) 0.0443(7) Uani 1 1 d . . . . .
H11 H 0.4679 0.5083 0.3425 0.053 Uiso 1 1 calc R . . . .
C12 C 0.5774(2) 0.50624(15) 0.42798(11) 0.0319(5) Uani 1 1 d . . . . .
C13 C 0.2255(2) 0.7698(2) 0.29048(13) 0.0457(8) Uani 1 1 d . . . . .
H13 H 0.1925 0.7623 0.3273 0.055 Uiso 1 1 calc R . . . .
C14 C 0.2578(2) 0.7093(2) 0.25030(14) 0.0430(7) Uani 1 1 d . . . . .
H14 H 0.2497 0.6549 0.2558 0.052 Uiso 1 1 calc R . . . .
C15 C 0.3048(2) 0.7468(2) 0.20035(12) 0.0410(6) Uani 1 1 d . . . . .
H15 H 0.3335 0.7209 0.1673 0.049 Uiso 1 1 calc R . . . .
C16 C 0.3012(2) 0.82996(19) 0.20870(12) 0.0403(6) Uani 1 1 d . . . . .
H16 H 0.3262 0.8683 0.1823 0.048 Uiso 1 1 calc R . . . .
C17 C 0.2525(2) 0.8441(2) 0.26448(13) 0.0438(7) Uani 1 1 d . . . . .
H17 H 0.2400 0.8937 0.2815 0.053 Uiso 1 1 calc R . . . .
C18 C 0.49779(18) 0.97209(13) 0.34914(10) 0.0221(4) Uani 1 1 d . . . . .
C19 C 0.4636(2) 0.99758(14) 0.28633(10) 0.0264(5) Uani 1 1 d . . . . .
H19 H 0.4302 0.9615 0.2556 0.032 Uiso 1 1 calc R . . . .
C20 C 0.4786(2) 1.07589(15) 0.26908(11) 0.0306(5) Uani 1 1 d . . . . .
H20 H 0.4556 1.0920 0.2269 0.037 Uiso 1 1 calc R . . . .
C21 C 0.5276(2) 1.12994(14) 0.31431(12) 0.0315(5) Uani 1 1 d . . . . .
H21 H 0.5373 1.1826 0.3028 0.038 Uiso 1 1 calc R . . . .
C22 C 0.5624(2) 1.10554(14) 0.37713(11) 0.0299(5) Uani 1 1 d . . . . .
H22 H 0.5959 1.1418 0.4077 0.036 Uiso 1 1 calc R . . . .
C23 C 0.54727(19) 1.02710(14) 0.39450(10) 0.0260(4) Uani 1 1 d . . . . .
H23 H 0.5703 1.0112 0.4367 0.031 Uiso 1 1 calc R . . . .
C24 C 0.35245(18) 0.87974(13) 0.41802(10) 0.0229(4) Uani 1 1 d . . . . .
C25 C 0.2970(2) 0.95192(14) 0.42391(11) 0.0295(5) Uani 1 1 d . . . . .
H25 H 0.3240 0.9978 0.4067 0.035 Uiso 1 1 calc R . . . .
C26 C 0.2011(2) 0.95556(16) 0.45547(13) 0.0361(6) Uani 1 1 d . . . . .
H26 H 0.1640 1.0039 0.4588 0.043 Uiso 1 1 calc R . . . .
C27 C 0.1607(2) 0.88812(16) 0.48181(12) 0.0335(5) Uani 1 1 d . . . . .
H27 H 0.0971 0.8911 0.5031 0.040 Uiso 1 1 calc R . . . .
C28 C 0.2154(2) 0.81583(16) 0.47629(11) 0.0322(5) Uani 1 1 d . . . . .
H28 H 0.1887 0.7702 0.4941 0.039 Uiso 1 1 calc R . . . .
C29 C 0.3101(2) 0.81166(15) 0.44415(11) 0.0293(5) Uani 1 1 d . . . . .
H29 H 0.3457 0.7629 0.4400 0.035 Uiso 1 1 calc R . . . .
C30 C 0.59883(18) 0.85311(12) 0.43388(10) 0.0214(4) Uani 1 1 d . . . . .
C31 C 0.5889(2) 0.83717(18) 0.49712(11) 0.0365(6) Uani 1 1 d . . . . .
H31 H 0.5160 0.8325 0.5089 0.044 Uiso 1 1 calc R . . . .
C32 C 0.6867(2) 0.82816(19) 0.54300(12) 0.0436(7) Uani 1 1 d . . . . .
H32 H 0.6790 0.8189 0.5855 0.052 Uiso 1 1 calc R . . . .
C33 C 0.7952(2) 0.83289(16) 0.52560(12) 0.0370(6) Uani 1 1 d . . . . .
H33 H 0.8606 0.8250 0.5560 0.044 Uiso 1 1 calc R . . . .
C34 C 0.8065(2) 0.84933(15) 0.46282(12) 0.0315(5) Uani 1 1 d . . . . .
H34 H 0.8796 0.8531 0.4511 0.038 Uiso 1 1 calc R . . . .
C35 C 0.70856(19) 0.86018(14) 0.41731(10) 0.0264(4) Uani 1 1 d . . . . .
H35 H 0.7165 0.8723 0.3753 0.032 Uiso 1 1 calc R . . . .
C36 C 0.58550(18) 0.81966(14) 0.18103(11) 0.0259(4) Uani 1 1 d . . . . .
C37 C 0.5489(2) 0.79884(18) 0.11734(12) 0.0372(6) Uani 1 1 d . . . . .
H37 H 0.5282 0.7466 0.1069 0.045 Uiso 1 1 calc R . . . .
C38 C 0.5431(3) 0.8557(2) 0.06928(13) 0.0523(8) Uani 1 1 d . . . . .
H38 H 0.5177 0.8413 0.0269 0.063 Uiso 1 1 calc R . . . .
C39 C 0.5747(3) 0.9330(2) 0.08391(16) 0.0559(9) Uani 1 1 d . . . . .
H39 H 0.5708 0.9707 0.0515 0.067 Uiso 1 1 calc R . . . .
C40 C 0.6123(3) 0.95464(18) 0.14680(15) 0.0483(7) Uani 1 1 d . . . . .
H40 H 0.6348 1.0067 0.1567 0.058 Uiso 1 1 calc R . . . .
C41 C 0.6162(2) 0.89863(15) 0.19502(12) 0.0327(5) Uani 1 1 d . . . . .
H41 H 0.6396 0.9138 0.2374 0.039 Uiso 1 1 calc R . . . .
C42 C 0.57534(19) 0.65193(14) 0.21042(10) 0.0257(4) Uani 1 1 d . . . . .
C43 C 0.4942(2) 0.59553(15) 0.22143(12) 0.0330(5) Uani 1 1 d . . . . .
H43 H 0.4391 0.6084 0.2470 0.040 Uiso 1 1 calc R . . . .
C44 C 0.4942(3) 0.52018(17) 0.19479(14) 0.0431(7) Uani 1 1 d . . . . .
H44 H 0.4391 0.4831 0.2025 0.052 Uiso 1 1 calc R . . . .
C45 C 0.5758(3) 0.50022(16) 0.15687(13) 0.0402(6) Uani 1 1 d . . . . .
H45 H 0.5755 0.4498 0.1388 0.048 Uiso 1 1 calc R . . . .
C46 C 0.6572(2) 0.55494(17) 0.14602(14) 0.0409(6) Uani 1 1 d . . . . .
H46 H 0.7122 0.5415 0.1205 0.049 Uiso 1 1 calc R . . . .
C47 C 0.6584(2) 0.63011(15) 0.17277(13) 0.0347(5) Uani 1 1 d . . . . .
H47 H 0.7150 0.6664 0.1656 0.042 Uiso 1 1 calc R . . . .
C48 C 0.72775(18) 0.74691(13) 0.29010(10) 0.0220(4) Uani 1 1 d . . . . .
C49 C 0.81811(19) 0.79302(14) 0.27485(11) 0.0259(4) Uani 1 1 d . . . . .
H49 H 0.8042 0.8302 0.2420 0.031 Uiso 1 1 calc R . . . .
C50 C 0.9294(2) 0.78375(15) 0.30858(13) 0.0310(5) Uani 1 1 d . . . . .
H50 H 0.9891 0.8154 0.2985 0.037 Uiso 1 1 calc R . . . .
C51 C 0.9520(2) 0.72800(15) 0.35691(13) 0.0322(5) Uani 1 1 d . . . . .
H51 H 1.0265 0.7219 0.3792 0.039 Uiso 1 1 calc R . . . .
C52 C 0.8624(2) 0.68125(15) 0.37173(12) 0.0334(5) Uani 1 1 d . . . . .
H52 H 0.8769 0.6434 0.4040 0.040 Uiso 1 1 calc R . . . .
C53 C 0.7517(2) 0.69059(14) 0.33876(12) 0.0302(5) Uani 1 1 d . . . . .
H53 H 0.6924 0.6589 0.3492 0.036 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
Ru1 P1 2.2916(5) . ?
Ru1 P2 2.3021(5) . ?
Ru1 C1 2.007(2) . ?
Ru1 C13 2.218(2) . ?
Ru1 C14 2.230(2) . ?
Ru1 C15 2.232(2) . ?
Ru1 C16 2.247(2) . ?
Ru1 C17 2.224(2) . ?
P1 C18 1.842(2) . ?
P1 C24 1.852(2) . ?
P1 C30 1.837(2) . ?
P2 C36 1.835(2) . ?
P2 C42 1.847(2) . ?
P2 C48 1.841(2) . ?
O1 N1 1.226(4) . ?
O2 N1 1.219(4) . ?
N1 C6 1.474(3) . ?
C1 C2 1.210(3) . ?
C2 C3 1.426(3) . ?
C3 C4 1.358(4) . ?
C3 C12 1.449(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.393(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.354(4) . ?
C6 C7 1.423(4) . ?
C7 C8 1.425(4) . ?
C7 C12 1.426(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.348(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.401(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.362(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.424(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.415(5) . ?
C13 C17 1.420(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.414(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.412(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.408(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.394(3) . ?
C18 C23 1.393(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.386(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.378(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.389(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.389(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.392(3) . ?
C24 C29 1.396(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.394(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.380(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.389(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.390(3) . ?
C29 H29 0.9300 . ?
C30 C31 1.386(3) . ?
C30 C35 1.389(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.389(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.380(4) . ?
C33 H33 0.9300 . ?
C33 C34 1.383(4) . ?
C34 H34 0.9300 . ?
C34 C35 1.390(3) . ?
C35 H35 0.9300 . ?
C36 C37 1.393(3) . ?
C36 C41 1.396(4) . ?
C37 H37 0.9300 . ?
C37 C38 1.390(4) . ?
C38 H38 0.9300 . ?
C38 C39 1.375(5) . ?
C39 H39 0.9300 . ?
C39 C40 1.383(5) . ?
C40 H40 0.9300 . ?
C40 C41 1.384(4) . ?
C41 H41 0.9300 . ?
C42 C43 1.388(3) . ?
C42 C47 1.399(3) . ?
C43 H43 0.9300 . ?
C43 C44 1.388(4) . ?
C44 H44 0.9300 . ?
C44 C45 1.382(4) . ?
C45 H45 0.9300 . ?
C45 C46 1.371(4) . ?
C46 H46 0.9300 . ?
C46 C47 1.385(4) . ?
C47 H47 0.9300 . ?
C48 C49 1.390(3) . ?
C48 C53 1.395(3) . ?
C49 H49 0.9300 . ?
C49 C50 1.393(3) . ?
C50 H50 0.9300 . ?
C50 C51 1.382(4) . ?
C51 H51 0.9300 . ?
C51 C52 1.386(4) . ?
C52 H52 0.9300 . ?
C52 C53 1.381(3) . ?
C53 H53 0.9300 . ?

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 Ru1 P2 104.827(19) . . ?
C1 Ru1 P1 86.38(6) . . ?
C1 Ru1 P2 87.90(6) . . ?
C1 Ru1 C13 101.53(10) . . ?
C1 Ru1 C14 95.33(10) . . ?
C1 Ru1 C15 122.75(11) . . ?
C1 Ru1 C16 157.09(10) . . ?
C1 Ru1 C17 135.80(10) . . ?
C13 Ru1 P1 103.45(9) . . ?
C13 Ru1 P2 150.67(8) . . ?
C13 Ru1 C14 37.09(12) . . ?
C13 Ru1 C15 61.64(10) . . ?
C13 Ru1 C16 61.93(10) . . ?
C13 Ru1 C17 37.29(12) . . ?
C14 Ru1 P1 140.10(8) . . ?
C14 Ru1 P2 115.07(8) . . ?
C14 Ru1 C15 36.94(11) . . ?
C14 Ru1 C16 61.83(11) . . ?
C15 Ru1 P1 148.27(9) . . ?
C15 Ru1 P2 89.82(7) . . ?
C15 Ru1 C16 36.74(12) . . ?
C16 Ru1 P1 111.95(8) . . ?
C16 Ru1 P2 99.85(7) . . ?
C17 Ru1 P1 89.62(8) . . ?
C17 Ru1 P2 135.30(8) . . ?
C17 Ru1 C14 61.85(12) . . ?
C17 Ru1 C15 61.24(11) . . ?
C17 Ru1 C16 36.71(10) . . ?
C18 P1 Ru1 119.74(7) . . ?
C18 P1 C24 101.73(10) . . ?
C24 P1 Ru1 106.90(7) . . ?
C30 P1 Ru1 122.44(7) . . ?
C30 P1 C18 100.15(10) . . ?
C30 P1 C24 103.02(9) . . ?
C36 P2 Ru1 110.33(7) . . ?
C36 P2 C42 103.76(11) . . ?
C36 P2 C48 104.02(10) . . ?
C42 P2 Ru1 112.61(7) . . ?
C48 P2 Ru1 126.33(7) . . ?
C48 P2 C42 97.11(10) . . ?
O1 N1 C6 117.8(3) . . ?
O2 N1 O1 122.5(3) . . ?
O2 N1 C6 119.7(3) . . ?
C2 C1 Ru1 178.22(19) . . ?
C1 C2 C3 168.9(2) . . ?
C2 C3 C12 121.0(2) . . ?
C4 C3 C2 119.8(2) . . ?
C4 C3 C12 119.1(2) . . ?
C3 C4 H4 119.4 . . ?
C3 C4 C5 121.2(3) . . ?
C5 C4 H4 119.4 . . ?
C4 C5 H5 119.6 . . ?
C6 C5 C4 120.7(3) . . ?
C6 C5 H5 119.6 . . ?
C5 C6 N1 115.2(3) . . ?
C5 C6 C7 122.4(3) . . ?
C7 C6 N1 122.4(3) . . ?
C6 C7 C8 126.1(3) . . ?
C6 C7 C12 116.4(2) . . ?
C8 C7 C12 117.5(2) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 C7 121.0(3) . . ?
C9 C8 H8 119.5 . . ?
C8 C9 H9 119.0 . . ?
C8 C9 C10 122.1(3) . . ?
C10 C9 H9 119.0 . . ?
C9 C10 H10 120.6 . . ?
C11 C10 C9 118.9(3) . . ?
C11 C10 H10 120.6 . . ?
C10 C11 H11 119.3 . . ?
C10 C11 C12 121.4(3) . . ?
C12 C11 H11 119.3 . . ?
C7 C12 C3 120.2(2) . . ?
C11 C12 C3 120.7(2) . . ?
C11 C12 C7 119.1(2) . . ?
Ru1 C13 H13 122.1 . . ?
C14 C13 Ru1 71.91(14) . . ?
C14 C13 H13 126.2 . . ?
C14 C13 C17 107.7(2) . . ?
C17 C13 Ru1 71.57(14) . . ?
C17 C13 H13 126.2 . . ?
Ru1 C14 H14 122.8 . . ?
C13 C14 Ru1 71.00(15) . . ?
C13 C14 H14 126.3 . . ?
C15 C14 Ru1 71.60(14) . . ?
C15 C14 C13 107.4(3) . . ?
C15 C14 H14 126.3 . . ?
Ru1 C15 H15 122.5 . . ?
C14 C15 Ru1 71.46(14) . . ?
C14 C15 H15 125.5 . . ?
C16 C15 Ru1 72.21(13) . . ?
C16 C15 C14 109.0(3) . . ?
C16 C15 H15 125.5 . . ?
Ru1 C16 H16 123.5 . . ?
C15 C16 Ru1 71.05(14) . . ?
C15 C16 H16 126.4 . . ?
C17 C16 Ru1 70.75(13) . . ?
C17 C16 C15 107.2(3) . . ?
C17 C16 H16 126.4 . . ?
Ru1 C17 H17 122.3 . . ?
C13 C17 Ru1 71.14(14) . . ?
C13 C17 H17 125.7 . . ?
C16 C17 Ru1 72.54(14) . . ?
C16 C17 C13 108.7(3) . . ?
C16 C17 H17 125.7 . . ?
C19 C18 P1 120.17(17) . . ?
C23 C18 P1 121.22(16) . . ?
C23 C18 C19 118.6(2) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 C18 120.9(2) . . ?
C20 C19 H19 119.5 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 120.1(2) . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 120.1 . . ?
C20 C21 C22 119.8(2) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.2(2) . . ?
C23 C22 H22 119.9 . . ?
C18 C23 H23 119.8 . . ?
C22 C23 C18 120.4(2) . . ?
C22 C23 H23 119.8 . . ?
C25 C24 P1 122.82(17) . . ?
C25 C24 C29 118.7(2) . . ?
C29 C24 P1 118.26(17) . . ?
C24 C25 H25 119.9 . . ?
C24 C25 C26 120.2(2) . . ?
C26 C25 H25 119.9 . . ?
C25 C26 H26 119.7 . . ?
C27 C26 C25 120.6(2) . . ?
C27 C26 H26 119.7 . . ?
C26 C27 H27 120.2 . . ?
C26 C27 C28 119.7(2) . . ?
C28 C27 H27 120.2 . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 120.0(2) . . ?
C29 C28 H28 120.0 . . ?
C24 C29 H29 119.6 . . ?
C28 C29 C24 120.8(2) . . ?
C28 C29 H29 119.6 . . ?
C31 C30 P1 122.78(18) . . ?
C31 C30 C35 118.7(2) . . ?
C35 C30 P1 118.50(16) . . ?
C30 C31 H31 119.6 . . ?
C30 C31 C32 120.7(2) . . ?
C32 C31 H31 119.6 . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 120.1(2) . . ?
C33 C32 H32 120.0 . . ?
C32 C33 H33 120.1 . . ?
C32 C33 C34 119.9(2) . . ?
C34 C33 H33 120.1 . . ?
C33 C34 H34 120.0 . . ?
C33 C34 C35 119.9(2) . . ?
C35 C34 H34 120.0 . . ?
C30 C35 C34 120.7(2) . . ?
C30 C35 H35 119.6 . . ?
C34 C35 H35 119.6 . . ?
C37 C36 P2 122.8(2) . . ?
C37 C36 C41 118.3(2) . . ?
C41 C36 P2 118.42(18) . . ?
C36 C37 H37 119.8 . . ?
C38 C37 C36 120.4(3) . . ?
C38 C37 H37 119.8 . . ?
C37 C38 H38 119.8 . . ?
C39 C38 C37 120.4(3) . . ?
C39 C38 H38 119.8 . . ?
C38 C39 H39 120.0 . . ?
C38 C39 C40 120.0(3) . . ?
C40 C39 H39 120.0 . . ?
C39 C40 H40 120.1 . . ?
C39 C40 C41 119.9(3) . . ?
C41 C40 H40 120.1 . . ?
C36 C41 H41 119.5 . . ?
C40 C41 C36 121.0(3) . . ?
C40 C41 H41 119.5 . . ?
C43 C42 P2 120.88(17) . . ?
C43 C42 C47 118.1(2) . . ?
C47 C42 P2 120.95(18) . . ?
C42 C43 H43 119.5 . . ?
C44 C43 C42 120.9(2) . . ?
C44 C43 H43 119.5 . . ?
C43 C44 H44 119.9 . . ?
C45 C44 C43 120.1(2) . . ?
C45 C44 H44 119.9 . . ?
C44 C45 H45 120.1 . . ?
C46 C45 C44 119.7(2) . . ?
C46 C45 H45 120.1 . . ?
C45 C46 H46 119.7 . . ?
C45 C46 C47 120.6(2) . . ?
C47 C46 H46 119.7 . . ?
C42 C47 H47 119.7 . . ?
C46 C47 C42 120.6(2) . . ?
C46 C47 H47 119.7 . . ?
C49 C48 P2 124.55(17) . . ?
C49 C48 C53 118.5(2) . . ?
C53 C48 P2 116.86(16) . . ?
C48 C49 H49 119.9 . . ?
C48 C49 C50 120.3(2) . . ?
C50 C49 H49 119.9 . . ?
C49 C50 H50 119.7 . . ?
C51 C50 C49 120.7(2) . . ?
C51 C50 H50 119.7 . . ?
C50 C51 H51 120.4 . . ?
C50 C51 C52 119.2(2) . . ?
C52 C51 H51 120.4 . . ?
C51 C52 H52 119.8 . . ?
C53 C52 C51 120.3(2) . . ?
C53 C52 H52 119.8 . . ?
C48 C53 H53 119.5 . . ?
C52 C53 C48 121.0(2) . . ?
C52 C53 H53 119.5 . . ?

_shelx_SHELXL_version_number     2014/7
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0 -1 13 0.0864 0.4803 -1.0345 13.3341 -0.0784 -0.0800 0.9937
-5 8 4 0.0936 -4.9902 8.0238 3.8030 -0.0784 0.9870 0.1401
-1 0 -13 0.0685 -1.0332 0.4915 -13.1272 -0.0097 0.0854 -0.9963
5 -8 -6 0.0725 4.6004 -7.6450 -6.4562 0.0737 -0.9351 -0.3466
2 -1 13 0.0731 1.6109 -1.4208 12.6815 0.0187 -0.1997 0.9797
0 0 -14 0.0742 0.4255 -0.2005 -13.6503 0.1031 -0.0822 -0.9913
6 0 -11 0.0637 5.6400 -0.0774 -10.6666 0.6270 -0.4820 -0.6120
8 0 -3 0.0525 7.5740 0.0634 -3.2840 0.7940 -0.6079 -0.0097
-5 8 -3 0.0985 -5.0350 7.5595 -2.5427 -0.0761 0.9414 -0.3287
6 0 5 0.0462 6.4199 0.1787 5.4602 0.6372 -0.4858 0.5983
-3 0 13 0.0908 -2.9252 0.1583 13.3282 -0.3591 0.2778 0.8910
-1 -11 -3 0.0811 -0.8323 -10.6274 -2.5189 -0.6691 -0.7073 -0.2281
-1 1 -13 0.0738 -0.5012 0.7431 -13.3550 0.0600 0.0606 -0.9964
1 11 -4 0.0985 0.5787 10.5583 -3.5014 0.6706 0.7076 -0.2225
1 11 3 0.0921 0.8360 10.6042 2.6480 0.6675 0.7057 0.2377
-8 0 3 0.0420 -7.5946 -0.0722 2.7266 -0.7937 0.6075 -0.0320

_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_GM265
_database_code_depnum_ccdc_archive 'CCDC 1452958'
_audit_update_record             
;
2016-02-11 deposited with the CCDC.
2018-02-16 downloaded from the CCDC.
;
_audit_creation_date             2016-01-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C64 H54 Cl N O2 P4 Ru'
_chemical_formula_sum            'C64 H54 Cl N O2 P4 Ru'
_chemical_formula_weight         1129.48
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C30 H20 N1 O2 Cl1 Ru1 P4'
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'
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                   12.9941(3)
_cell_length_b                   13.3049(3)
_cell_length_c                   17.2440(4)
_cell_angle_alpha                84.358(2)
_cell_angle_beta                 82.209(2)
_cell_angle_gamma                63.077(3)
_cell_volume                     2631.29(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    17561
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      29.3590
_cell_measurement_theta_min      1.8370
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.518
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_correction_T_min  0.961
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1164
_exptl_crystal_size_max          0.2556
_exptl_crystal_size_mid          0.1496
_exptl_crystal_size_min          0.1346
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.845
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            35106
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.845
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.687
_diffrn_reflns_theta_min         1.718
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3744
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.845
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -50.00   70.00   1.0000   52.0150
omega____ theta____ kappa____ phi______ frames
    -      -13.6928   77.0000 -120.0000 120

#__ type_ start__ end____ width___ exp.time_
  2 omega  -22.00   98.00   1.0000   52.0150
omega____ theta____ kappa____ phi______ frames
    -       13.9272   77.0000   30.0000 120

#__ type_ start__ end____ width___ exp.time_
  3 omega  -22.00   98.00   1.0000   52.0150
omega____ theta____ kappa____ phi______ frames
    -       13.9272   77.0000  -60.0000 120

#__ type_ start__ end____ width___ exp.time_
  4 omega  -22.00   98.00   1.0000   52.0150
omega____ theta____ kappa____ phi______ frames
    -       13.9272   77.0000  150.0000 120

#__ type_ start__ end____ width___ exp.time_
  5 omega  -74.00  -42.00   1.0000   52.0150
omega____ theta____ kappa____ phi______ frames
    -      -13.6928  126.0000   56.5929 32
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0613771000
_diffrn_orient_matrix_UB_12      -0.0282452000
_diffrn_orient_matrix_UB_13      -0.0013542000
_diffrn_orient_matrix_UB_21      0.0018099000
_diffrn_orient_matrix_UB_22      -0.0367346000
_diffrn_orient_matrix_UB_23      -0.0278698000
_diffrn_orient_matrix_UB_31      0.0041846000
_diffrn_orient_matrix_UB_32      0.0378688000
_diffrn_orient_matrix_UB_33      -0.0307908000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10505
_reflns_number_total             12582
_reflns_odcompleteness_completeness 99.99
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.765
_refine_diff_density_min         -0.674
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     658
_refine_ls_number_reflns         12582
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0326
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0294P)²+2.2034P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0732
_refine_ls_wR_factor_ref         0.0803
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C26(H26A,H26B), C51(HM,HN), C52(HO,H52)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H), C8(H8), C9(H9), C10(H10), C11(H11), C14(H14), C15(HA), C16(HB),
  C17(HC), C18(H18), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C28(H28),
  C29(H29), C30(H30), C31(H31), C32(H32), C34(H34), C35(H35), C36(H36),
 C37(H37), C38(H38), C40(HD), C41(HE), C42(HF), C43(HG), C44(HH), C46(H46),
 C47(HI), C48(HJ), C49(HK), C50(HL), C54(H54), C55(HP), C56(HQ), C57(H57),
 C58(H58), C60(HR), C61(HS), C62(HT), C63(H63), C64(H64)
;
_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 0.14851(2) 0.59456(2) 0.71166(2) 0.01436(5) Uani 1 1 d . . . . .
Cl1 Cl 0.09144(4) 0.48148(4) 0.63905(3) 0.02091(10) Uani 1 1 d . . . . .
P1 P 0.17266(4) 0.66830(4) 0.58306(3) 0.01605(10) Uani 1 1 d . . . . .
P2 P 0.34356(4) 0.46193(4) 0.67693(3) 0.01628(10) Uani 1 1 d . . . . .
P3 P -0.04929(4) 0.72525(4) 0.73846(3) 0.01713(11) Uani 1 1 d . . . . .
P4 P 0.11310(5) 0.51290(4) 0.83443(3) 0.01804(11) Uani 1 1 d . . . . .
O1 O 0.1607(2) 1.11499(19) 1.03571(15) 0.0692(7) Uani 1 1 d . . . . .
O2 O 0.34613(19) 1.0179(2) 1.03781(13) 0.0654(7) Uani 1 1 d . . . . .
N1 N 0.2529(2) 1.0355(2) 1.01544(15) 0.0497(6) Uani 1 1 d . . . . .
C1 C 0.18999(16) 0.68770(16) 0.77404(11) 0.0172(4) Uani 1 1 d . . . . .
C2 C 0.20997(18) 0.74421(18) 0.81444(12) 0.0224(4) Uani 1 1 d . . . . .
C3 C 0.22562(19) 0.81424(19) 0.86447(13) 0.0264(5) Uani 1 1 d . . . . .
C4 C 0.1394(2) 0.8714(2) 0.92256(16) 0.0431(7) Uani 1 1 d . . . . .
H4 H 0.0716 0.8626 0.9295 0.052 Uiso 1 1 calc R . . . .
C5 C 0.1526(2) 0.9424(3) 0.97114(18) 0.0494(8) Uani 1 1 d . . . . .
H H 0.0933 0.9806 1.0096 0.059 Uiso 1 1 calc R . . . .
C6 C 0.2512(2) 0.9563(2) 0.96274(16) 0.0377(6) Uani 1 1 d . . . . .
C7 C 0.3459(2) 0.89895(19) 0.90637(13) 0.0272(5) Uani 1 1 d . . . . .
C8 C 0.4504(2) 0.9097(2) 0.89464(14) 0.0305(5) Uani 1 1 d . . . . .
H8 H 0.4603 0.9579 0.9252 0.037 Uiso 1 1 calc R . . . .
C9 C 0.5366(2) 0.8502(2) 0.83911(14) 0.0333(5) Uani 1 1 d . . . . .
H9 H 0.6054 0.8571 0.8331 0.040 Uiso 1 1 calc R . . . .
C10 C 0.5239(2) 0.7791(2) 0.79106(14) 0.0314(5) Uani 1 1 d . . . . .
H10 H 0.5837 0.7389 0.7535 0.038 Uiso 1 1 calc R . . . .
C11 C 0.42281(19) 0.76858(19) 0.79952(13) 0.0265(5) Uani 1 1 d . . . . .
H11 H 0.4144 0.7217 0.7669 0.032 Uiso 1 1 calc R . . . .
C12 C 0.33150(19) 0.82731(18) 0.85645(12) 0.0239(4) Uani 1 1 d . . . . .
C13 C 0.05305(17) 0.74052(17) 0.52216(11) 0.0178(4) Uani 1 1 d . . . . .
C14 C 0.0202(2) 0.68197(18) 0.47570(13) 0.0266(5) Uani 1 1 d . . . . .
H14 H 0.0558 0.6035 0.4779 0.032 Uiso 1 1 calc R . . . .
C15 C -0.0656(2) 0.7410(2) 0.42626(14) 0.0312(5) Uani 1 1 d . . . . .
HA H -0.0868 0.7016 0.3951 0.037 Uiso 1 1 calc R . . . .
C16 C -0.12006(19) 0.85761(19) 0.42272(13) 0.0259(5) Uani 1 1 d . . . . .
HB H -0.1768 0.8965 0.3888 0.031 Uiso 1 1 calc R . . . .
C17 C -0.09001(18) 0.91588(18) 0.46956(13) 0.0230(4) Uani 1 1 d . . . . .
HC H -0.1275 0.9943 0.4680 0.028 Uiso 1 1 calc R . . . .
C18 C -0.00435(17) 0.85832(17) 0.51881(12) 0.0199(4) Uani 1 1 d . . . . .
H18 H 0.0155 0.8985 0.5502 0.024 Uiso 1 1 calc R . . . .
C19 C 0.25141(17) 0.75440(16) 0.55772(12) 0.0183(4) Uani 1 1 d . . . . .
C20 C 0.26984(18) 0.78714(17) 0.47930(12) 0.0211(4) Uani 1 1 d . . . . .
H20 H 0.2349 0.7724 0.4411 0.025 Uiso 1 1 calc R . . . .
C21 C 0.33981(19) 0.84148(18) 0.45792(13) 0.0268(5) Uani 1 1 d . . . . .
H21 H 0.3532 0.8613 0.4056 0.032 Uiso 1 1 calc R . . . .
C22 C 0.38945(18) 0.86588(19) 0.51528(14) 0.0272(5) Uani 1 1 d . . . . .
H22 H 0.4357 0.9028 0.5014 0.033 Uiso 1 1 calc R . . . .
C23 C 0.3705(2) 0.8358(2) 0.59251(14) 0.0296(5) Uani 1 1 d . . . . .
H23 H 0.4035 0.8531 0.6307 0.035 Uiso 1 1 calc R . . . .
C24 C 0.30229(18) 0.77944(18) 0.61395(13) 0.0241(4) Uani 1 1 d . . . . .
H24 H 0.2908 0.7585 0.6663 0.029 Uiso 1 1 calc R . . . .
C25 C 0.27425(18) 0.54371(17) 0.52698(11) 0.0200(4) Uani 1 1 d . . . . .
H25A H 0.2388 0.4943 0.5232 0.024 Uiso 1 1 calc R . . . .
H25B H 0.2946 0.5670 0.4744 0.024 Uiso 1 1 calc R . . . .
C26 C 0.38164(18) 0.48286(17) 0.57028(12) 0.0208(4) Uani 1 1 d . . . . .
H26A H 0.4255 0.5263 0.5636 0.025 Uiso 1 1 calc R . . . .
H26B H 0.4304 0.4100 0.5479 0.025 Uiso 1 1 calc R . . . .
C27 C 0.38248(17) 0.31046(16) 0.68500(12) 0.0190(4) Uani 1 1 d . . . . .
C28 C 0.4390(2) 0.24379(19) 0.74769(14) 0.0288(5) Uani 1 1 d . . . . .
H28 H 0.4588 0.2759 0.7851 0.035 Uiso 1 1 calc R . . . .
C29 C 0.4661(2) 0.1298(2) 0.75512(16) 0.0369(6) Uani 1 1 d . . . . .
H29 H 0.5030 0.0863 0.7977 0.044 Uiso 1 1 calc R . . . .
C30 C 0.4382(2) 0.08070(19) 0.69896(16) 0.0342(6) Uani 1 1 d . . . . .
H30 H 0.4568 0.0043 0.7035 0.041 Uiso 1 1 calc R . . . .
C31 C 0.38285(19) 0.14614(18) 0.63656(14) 0.0273(5) Uani 1 1 d . . . . .
H31 H 0.3644 0.1135 0.5987 0.033 Uiso 1 1 calc R . . . .
C32 C 0.35426(18) 0.26004(17) 0.62948(12) 0.0217(4) Uani 1 1 d . . . . .
H32 H 0.3159 0.3033 0.5873 0.026 Uiso 1 1 calc R . . . .
C33 C 0.46809(18) 0.45763(17) 0.71828(12) 0.0205(4) Uani 1 1 d . . . . .
C34 C 0.4568(2) 0.4908(2) 0.79355(14) 0.0327(5) Uani 1 1 d . . . . .
H34 H 0.3842 0.5212 0.8221 0.039 Uiso 1 1 calc R . . . .
C35 C 0.5528(2) 0.4794(2) 0.82682(17) 0.0437(7) Uani 1 1 d . . . . .
H35 H 0.5442 0.5013 0.8778 0.052 Uiso 1 1 calc R . . . .
C36 C 0.6611(2) 0.4358(2) 0.78526(17) 0.0392(6) Uani 1 1 d . . . . .
H36 H 0.7251 0.4294 0.8076 0.047 Uiso 1 1 calc R . . . .
C37 C 0.6734(2) 0.4017(2) 0.71028(16) 0.0359(6) Uani 1 1 d . . . . .
H37 H 0.7462 0.3719 0.6818 0.043 Uiso 1 1 calc R . . . .
C38 C 0.57778(19) 0.4117(2) 0.67721(14) 0.0288(5) Uani 1 1 d . . . . .
H38 H 0.5871 0.3874 0.6268 0.035 Uiso 1 1 calc R . . . .
C39 C -0.15777(17) 0.73086(18) 0.67803(12) 0.0200(4) Uani 1 1 d . . . . .
C40 C -0.17525(18) 0.63460(18) 0.67618(12) 0.0228(4) Uani 1 1 d . . . . .
HD H -0.1339 0.5705 0.7066 0.027 Uiso 1 1 calc R . . . .
C41 C -0.2536(2) 0.6344(2) 0.62942(13) 0.0294(5) Uani 1 1 d . . . . .
HE H -0.2641 0.5699 0.6281 0.035 Uiso 1 1 calc R . . . .
C42 C -0.3166(2) 0.7299(2) 0.58462(14) 0.0350(6) Uani 1 1 d . . . . .
HF H -0.3691 0.7295 0.5531 0.042 Uiso 1 1 calc R . . . .
C43 C -0.3015(2) 0.8254(2) 0.58665(14) 0.0346(6) Uani 1 1 d . . . . .
HG H -0.3450 0.8898 0.5572 0.041 Uiso 1 1 calc R . . . .
C44 C -0.22192(19) 0.8261(2) 0.63233(13) 0.0273(5) Uani 1 1 d . . . . .
HH H -0.2112 0.8906 0.6325 0.033 Uiso 1 1 calc R . . . .
C45 C -0.08700(18) 0.87472(18) 0.74591(13) 0.0233(4) Uani 1 1 d . . . . .
C46 C -0.00899(19) 0.91738(18) 0.71751(12) 0.0226(4) Uani 1 1 d . . . . .
H46 H 0.0638 0.8696 0.6940 0.027 Uiso 1 1 calc R . . . .
C47 C -0.0383(2) 1.03046(19) 0.72377(14) 0.0315(5) Uani 1 1 d . . . . .
HI H 0.0150 1.0578 0.7046 0.038 Uiso 1 1 calc R . . . .
C48 C -0.1453(2) 1.1022(2) 0.75804(17) 0.0397(6) Uani 1 1 d . . . . .
HJ H -0.1643 1.1779 0.7623 0.048 Uiso 1 1 calc R . . . .
C49 C -0.2245(2) 1.0621(2) 0.78613(19) 0.0466(7) Uani 1 1 d . . . . .
HK H -0.2972 1.1106 0.8094 0.056 Uiso 1 1 calc R . . . .
C50 C -0.1958(2) 0.9493(2) 0.77969(18) 0.0395(6) Uani 1 1 d . . . . .
HL H -0.2501 0.9228 0.7982 0.047 Uiso 1 1 calc R . . . .
C51 C -0.10547(18) 0.68725(18) 0.83561(12) 0.0225(4) Uani 1 1 d . . . . .
HM H -0.1652 0.7549 0.8599 0.027 Uiso 1 1 calc R . . . .
HN H -0.1398 0.6376 0.8293 0.027 Uiso 1 1 calc R . . . .
C52 C -0.00749(18) 0.62849(18) 0.88781(12) 0.0231(4) Uani 1 1 d . . . . .
HO H -0.0344 0.5989 0.9357 0.028 Uiso 1 1 calc R . . . .
H52 H 0.0182 0.6818 0.9017 0.028 Uiso 1 1 calc R . . . .
C53 C 0.21889(19) 0.45462(18) 0.90677(12) 0.0239(4) Uani 1 1 d . . . . .
C54 C 0.2450(2) 0.5270(2) 0.94464(13) 0.0294(5) Uani 1 1 d . . . . .
H54 H 0.2065 0.6044 0.9342 0.035 Uiso 1 1 calc R . . . .
C55 C 0.3275(2) 0.4851(2) 0.99743(14) 0.0390(6) Uani 1 1 d . . . . .
HP H 0.3442 0.5344 1.0220 0.047 Uiso 1 1 calc R . . . .
C56 C 0.3847(3) 0.3714(2) 1.01380(17) 0.0521(8) Uani 1 1 d . . . . .
HQ H 0.4406 0.3434 1.0490 0.062 Uiso 1 1 calc R . . . .
C57 C 0.3588(3) 0.2986(2) 0.9778(2) 0.0650(10) Uani 1 1 d . . . . .
H57 H 0.3971 0.2213 0.9891 0.078 Uiso 1 1 calc R . . . .
C58 C 0.2767(3) 0.3396(2) 0.92527(16) 0.0445(7) Uani 1 1 d . . . . .
H58 H 0.2596 0.2897 0.9018 0.053 Uiso 1 1 calc R . . . .
C59 C 0.06500(19) 0.40225(18) 0.83782(12) 0.0224(4) Uani 1 1 d . . . . .
C60 C -0.0281(2) 0.4027(2) 0.88923(13) 0.0292(5) Uani 1 1 d . . . . .
HR H -0.0737 0.4647 0.9196 0.035 Uiso 1 1 calc R . . . .
C61 C -0.0529(2) 0.3107(2) 0.89517(15) 0.0375(6) Uani 1 1 d . . . . .
HS H -0.1156 0.3122 0.9291 0.045 Uiso 1 1 calc R . . . .
C62 C 0.0143(3) 0.2175(2) 0.85140(15) 0.0403(6) Uani 1 1 d . . . . .
HT H -0.0016 0.1555 0.8568 0.048 Uiso 1 1 calc R . . . .
C63 C 0.1054(2) 0.2164(2) 0.79958(14) 0.0352(6) Uani 1 1 d . . . . .
H63 H 0.1506 0.1539 0.7695 0.042 Uiso 1 1 calc R . . . .
C64 C 0.1298(2) 0.30847(19) 0.79218(13) 0.0277(5) Uani 1 1 d . . . . .
H64 H 0.1903 0.3077 0.7562 0.033 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
Ru1 Cl1 2.4524(5) . ?
Ru1 P1 2.3751(5) . ?
Ru1 P2 2.3753(5) . ?
Ru1 P3 2.3732(5) . ?
Ru1 P4 2.3687(5) . ?
Ru1 C1 2.002(2) . ?
P1 C13 1.826(2) . ?
P1 C19 1.842(2) . ?
P1 C25 1.847(2) . ?
P2 C26 1.866(2) . ?
P2 C27 1.838(2) . ?
P2 C33 1.831(2) . ?
P3 C39 1.835(2) . ?
P3 C45 1.834(2) . ?
P3 C51 1.852(2) . ?
P4 C52 1.836(2) . ?
P4 C53 1.832(2) . ?
P4 C59 1.835(2) . ?
O1 N1 1.220(3) . ?
O2 N1 1.234(3) . ?
N1 C6 1.467(3) . ?
C1 C2 1.203(3) . ?
C2 C3 1.425(3) . ?
C3 C4 1.383(3) . ?
C3 C12 1.450(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.402(3) . ?
C5 H 0.9300 . ?
C5 C6 1.362(4) . ?
C6 C7 1.419(3) . ?
C7 C8 1.414(3) . ?
C7 C12 1.432(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.362(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.394(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.369(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.406(3) . ?
C13 C14 1.396(3) . ?
C13 C18 1.397(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.386(3) . ?
C15 HA 0.9300 . ?
C15 C16 1.383(3) . ?
C16 HB 0.9300 . ?
C16 C17 1.374(3) . ?
C17 HC 0.9300 . ?
C17 C18 1.380(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.402(3) . ?
C19 C24 1.387(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.392(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.388(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.375(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.394(3) . ?
C24 H24 0.9300 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.517(3) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.390(3) . ?
C27 C32 1.395(3) . ?
C28 H28 0.9300 . ?
C28 C29 1.390(3) . ?
C29 H29 0.9300 . ?
C29 C30 1.389(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.376(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.384(3) . ?
C32 H32 0.9300 . ?
C33 C34 1.380(3) . ?
C33 C38 1.389(3) . ?
C34 H34 0.9300 . ?
C34 C35 1.383(3) . ?
C35 H35 0.9300 . ?
C35 C36 1.378(4) . ?
C36 H36 0.9300 . ?
C36 C37 1.377(4) . ?
C37 H37 0.9300 . ?
C37 C38 1.384(3) . ?
C38 H38 0.9300 . ?
C39 C40 1.402(3) . ?
C39 C44 1.395(3) . ?
C40 HD 0.9300 . ?
C40 C41 1.383(3) . ?
C41 HE 0.9300 . ?
C41 C42 1.385(4) . ?
C42 HF 0.9300 . ?
C42 C43 1.374(4) . ?
C43 HG 0.9300 . ?
C43 C44 1.386(3) . ?
C44 HH 0.9300 . ?
C45 C46 1.386(3) . ?
C45 C50 1.394(3) . ?
C46 H46 0.9300 . ?
C46 C47 1.387(3) . ?
C47 HI 0.9300 . ?
C47 C48 1.372(3) . ?
C48 HJ 0.9300 . ?
C48 C49 1.375(4) . ?
C49 HK 0.9300 . ?
C49 C50 1.386(3) . ?
C50 HL 0.9300 . ?
C51 HM 0.9700 . ?
C51 HN 0.9700 . ?
C51 C52 1.521(3) . ?
C52 HO 0.9700 . ?
C52 H52 0.9700 . ?
C53 C54 1.396(3) . ?
C53 C58 1.391(3) . ?
C54 H54 0.9300 . ?
C54 C55 1.382(3) . ?
C55 HP 0.9300 . ?
C55 C56 1.369(4) . ?
C56 HQ 0.9300 . ?
C56 C57 1.382(4) . ?
C57 H57 0.9300 . ?
C57 C58 1.376(4) . ?
C58 H58 0.9300 . ?
C59 C60 1.398(3) . ?
C59 C64 1.395(3) . ?
C60 HR 0.9300 . ?
C60 C61 1.391(3) . ?
C61 HS 0.9300 . ?
C61 C62 1.377(4) . ?
C62 HT 0.9300 . ?
C62 C63 1.378(4) . ?
C63 H63 0.9300 . ?
C63 C64 1.388(3) . ?
C64 H64 0.9300 . ?

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 Ru1 Cl1 81.097(17) . . ?
P1 Ru1 P2 81.779(18) . . ?
P2 Ru1 Cl1 86.780(18) . . ?
P3 Ru1 Cl1 90.137(18) . . ?
P3 Ru1 P1 95.728(19) . . ?
P3 Ru1 P2 176.299(19) . . ?
P4 Ru1 Cl1 93.063(18) . . ?
P4 Ru1 P1 173.951(18) . . ?
P4 Ru1 P2 99.561(19) . . ?
P4 Ru1 P3 82.637(19) . . ?
C1 Ru1 Cl1 177.80(5) . . ?
C1 Ru1 P1 100.52(6) . . ?
C1 Ru1 P2 94.92(6) . . ?
C1 Ru1 P3 88.22(6) . . ?
C1 Ru1 P4 85.28(6) . . ?
C13 P1 Ru1 122.68(7) . . ?
C13 P1 C19 100.37(9) . . ?
C13 P1 C25 103.59(9) . . ?
C19 P1 Ru1 123.48(7) . . ?
C19 P1 C25 97.76(9) . . ?
C25 P1 Ru1 104.70(7) . . ?
C26 P2 Ru1 108.67(7) . . ?
C27 P2 Ru1 119.35(7) . . ?
C27 P2 C26 101.83(9) . . ?
C33 P2 Ru1 123.65(7) . . ?
C33 P2 C26 101.15(9) . . ?
C33 P2 C27 98.88(9) . . ?
C39 P3 Ru1 119.96(7) . . ?
C39 P3 C51 100.33(9) . . ?
C45 P3 Ru1 119.05(7) . . ?
C45 P3 C39 102.68(10) . . ?
C45 P3 C51 103.29(10) . . ?
C51 P3 Ru1 108.84(7) . . ?
C52 P4 Ru1 105.52(7) . . ?
C53 P4 Ru1 122.91(7) . . ?
C53 P4 C52 101.42(10) . . ?
C53 P4 C59 100.65(10) . . ?
C59 P4 Ru1 119.33(7) . . ?
C59 P4 C52 104.37(10) . . ?
O1 N1 O2 123.4(2) . . ?
O1 N1 C6 117.6(2) . . ?
O2 N1 C6 118.9(2) . . ?
C2 C1 Ru1 176.47(17) . . ?
C1 C2 C3 176.1(2) . . ?
C2 C3 C12 121.45(19) . . ?
C4 C3 C2 120.3(2) . . ?
C4 C3 C12 118.22(19) . . ?
C3 C4 H4 119.5 . . ?
C3 C4 C5 120.9(2) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 H 119.6 . . ?
C6 C5 C4 120.9(2) . . ?
C6 C5 H 119.6 . . ?
C5 C6 N1 115.6(2) . . ?
C5 C6 C7 122.5(2) . . ?
C7 C6 N1 121.9(2) . . ?
C6 C7 C12 116.4(2) . . ?
C8 C7 C6 125.3(2) . . ?
C8 C7 C12 118.3(2) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 C7 120.7(2) . . ?
C9 C8 H8 119.7 . . ?
C8 C9 H9 119.4 . . ?
C8 C9 C10 121.3(2) . . ?
C10 C9 H9 119.4 . . ?
C9 C10 H10 120.2 . . ?
C11 C10 C9 119.6(2) . . ?
C11 C10 H10 120.2 . . ?
C10 C11 H11 119.3 . . ?
C10 C11 C12 121.4(2) . . ?
C12 C11 H11 119.3 . . ?
C7 C12 C3 121.1(2) . . ?
C11 C12 C3 120.25(19) . . ?
C11 C12 C7 118.7(2) . . ?
C14 C13 P1 122.08(16) . . ?
C14 C13 C18 118.52(19) . . ?
C18 C13 P1 119.34(15) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.9(2) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 HA 119.6 . . ?
C16 C15 C14 120.8(2) . . ?
C16 C15 HA 119.6 . . ?
C15 C16 HB 120.1 . . ?
C17 C16 C15 119.7(2) . . ?
C17 C16 HB 120.1 . . ?
C16 C17 HC 119.9 . . ?
C16 C17 C18 120.2(2) . . ?
C18 C17 HC 119.9 . . ?
C13 C18 H18 119.5 . . ?
C17 C18 C13 120.92(19) . . ?
C17 C18 H18 119.5 . . ?
C20 C19 P1 119.91(15) . . ?
C24 C19 P1 121.16(15) . . ?
C24 C19 C20 118.68(19) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 C19 120.8(2) . . ?
C21 C20 H20 119.6 . . ?
C20 C21 H21 120.3 . . ?
C22 C21 C20 119.4(2) . . ?
C22 C21 H21 120.3 . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.3(2) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.4(2) . . ?
C24 C23 H23 119.8 . . ?
C19 C24 C23 120.4(2) . . ?
C19 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
P1 C25 H25A 110.2 . . ?
P1 C25 H25B 110.2 . . ?
H25A C25 H25B 108.5 . . ?
C26 C25 P1 107.37(13) . . ?
C26 C25 H25A 110.2 . . ?
C26 C25 H25B 110.2 . . ?
P2 C26 H26A 109.3 . . ?
P2 C26 H26B 109.3 . . ?
C25 C26 P2 111.65(14) . . ?
C25 C26 H26A 109.3 . . ?
C25 C26 H26B 109.3 . . ?
H26A C26 H26B 108.0 . . ?
C28 C27 P2 120.55(16) . . ?
C28 C27 C32 118.38(19) . . ?
C32 C27 P2 121.06(16) . . ?
C27 C28 H28 119.6 . . ?
C29 C28 C27 120.8(2) . . ?
C29 C28 H28 119.6 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 120.0(2) . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 120.3 . . ?
C31 C30 C29 119.4(2) . . ?
C31 C30 H30 120.3 . . ?
C30 C31 H31 119.6 . . ?
C30 C31 C32 120.7(2) . . ?
C32 C31 H31 119.6 . . ?
C27 C32 H32 119.7 . . ?
C31 C32 C27 120.6(2) . . ?
C31 C32 H32 119.7 . . ?
C34 C33 P2 120.59(17) . . ?
C34 C33 C38 118.5(2) . . ?
C38 C33 P2 120.64(16) . . ?
C33 C34 H34 119.8 . . ?
C33 C34 C35 120.5(2) . . ?
C35 C34 H34 119.8 . . ?
C34 C35 H35 119.6 . . ?
C36 C35 C34 120.7(2) . . ?
C36 C35 H35 119.6 . . ?
C35 C36 H36 120.4 . . ?
C37 C36 C35 119.3(2) . . ?
C37 C36 H36 120.4 . . ?
C36 C37 H37 119.9 . . ?
C36 C37 C38 120.1(2) . . ?
C38 C37 H37 119.9 . . ?
C33 C38 H38 119.6 . . ?
C37 C38 C33 120.8(2) . . ?
C37 C38 H38 119.6 . . ?
C40 C39 P3 118.73(16) . . ?
C44 C39 P3 122.80(16) . . ?
C44 C39 C40 118.45(19) . . ?
C39 C40 HD 119.8 . . ?
C41 C40 C39 120.4(2) . . ?
C41 C40 HD 119.8 . . ?
C40 C41 HE 119.9 . . ?
C40 C41 C42 120.2(2) . . ?
C42 C41 HE 119.9 . . ?
C41 C42 HF 120.0 . . ?
C43 C42 C41 120.0(2) . . ?
C43 C42 HF 120.0 . . ?
C42 C43 HG 119.8 . . ?
C42 C43 C44 120.3(2) . . ?
C44 C43 HG 119.8 . . ?
C39 C44 HH 119.7 . . ?
C43 C44 C39 120.6(2) . . ?
C43 C44 HH 119.7 . . ?
C46 C45 P3 121.23(16) . . ?
C46 C45 C50 117.9(2) . . ?
C50 C45 P3 120.84(17) . . ?
C45 C46 H46 119.6 . . ?
C45 C46 C47 120.7(2) . . ?
C47 C46 H46 119.6 . . ?
C46 C47 HI 119.8 . . ?
C48 C47 C46 120.5(2) . . ?
C48 C47 HI 119.8 . . ?
C47 C48 HJ 120.1 . . ?
C47 C48 C49 119.9(2) . . ?
C49 C48 HJ 120.1 . . ?
C48 C49 HK 120.1 . . ?
C48 C49 C50 119.8(2) . . ?
C50 C49 HK 120.1 . . ?
C45 C50 HL 119.4 . . ?
C49 C50 C45 121.1(2) . . ?
C49 C50 HL 119.4 . . ?
P3 C51 HM 109.6 . . ?
P3 C51 HN 109.6 . . ?
HM C51 HN 108.2 . . ?
C52 C51 P3 110.08(14) . . ?
C52 C51 HM 109.6 . . ?
C52 C51 HN 109.6 . . ?
P4 C52 HO 110.0 . . ?
P4 C52 H52 110.0 . . ?
C51 C52 P4 108.68(14) . . ?
C51 C52 HO 110.0 . . ?
C51 C52 H52 110.0 . . ?
HO C52 H52 108.3 . . ?
C54 C53 P4 119.56(17) . . ?
C58 C53 P4 122.67(17) . . ?
C58 C53 C54 117.8(2) . . ?
C53 C54 H54 119.6 . . ?
C55 C54 C53 120.8(2) . . ?
C55 C54 H54 119.6 . . ?
C54 C55 HP 119.8 . . ?
C56 C55 C54 120.4(2) . . ?
C56 C55 HP 119.8 . . ?
C55 C56 HQ 120.2 . . ?
C55 C56 C57 119.6(3) . . ?
C57 C56 HQ 120.2 . . ?
C56 C57 H57 119.8 . . ?
C58 C57 C56 120.4(3) . . ?
C58 C57 H57 119.8 . . ?
C53 C58 H58 119.5 . . ?
C57 C58 C53 121.0(2) . . ?
C57 C58 H58 119.5 . . ?
C60 C59 P4 122.85(17) . . ?
C64 C59 P4 118.89(16) . . ?
C64 C59 C60 118.0(2) . . ?
C59 C60 HR 119.8 . . ?
C61 C60 C59 120.3(2) . . ?
C61 C60 HR 119.8 . . ?
C60 C61 HS 119.6 . . ?
C62 C61 C60 120.7(2) . . ?
C62 C61 HS 119.6 . . ?
C61 C62 HT 120.2 . . ?
C61 C62 C63 119.7(2) . . ?
C63 C62 HT 120.2 . . ?
C62 C63 H63 120.0 . . ?
C62 C63 C64 120.1(2) . . ?
C64 C63 H63 120.0 . . ?
C59 C64 H64 119.4 . . ?
C63 C64 C59 121.1(2) . . ?
C63 C64 H64 119.4 . . ?

_shelx_SHELXL_version_number     2014/7
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
9 8 -18 0.1008 8.8285 8.0961 -18.4557 0.3382 0.2329 0.9118
-3 15 -4 0.0598 -3.3657 14.5534 -4.3254 -0.6118 -0.4202 0.6702
-9 -7 19 0.0898 -9.1806 -7.3532 18.5054 -0.3808 -0.2622 -0.8867
2 -15 6 0.0787 2.0926 -14.9079 6.4632 0.5408 0.3713 -0.7548
15 15 -2 0.0734 15.4788 15.4196 -1.7187 0.5168 -0.4905 0.7016
0 9 -20 0.0963 -0.0777 8.9848 -19.7356 -0.2318 0.2198 0.9476
-15 -7 -16 0.0677 -15.3936 -7.2873 -15.8240 -0.7176 0.6808 0.1469
-14 -16 4 0.0750 -14.4882 -15.6051 4.1630 -0.4541 0.4310 -0.7798
-1 -10 19 0.0867 -1.4848 -10.1051 18.9587 0.1686 -0.1599 -0.9726
16 8 15 0.0636 15.9232 8.2816 14.7483 0.7234 -0.6864 -0.0739
8 17 -8 0.0765 8.0967 16.9252 -8.0858 0.0298 -0.3817 0.9238
-3 -3 -24 0.0753 -3.1644 -3.4873 -24.2160 -0.0629 0.7973 0.6003
-10 -18 -7 0.0552 -9.6880 -18.3393 -7.0657 -0.0671 0.8531 -0.5175
0 -2 24 0.0630 0.3984 -1.9328 23.8105 0.0468 -0.5919 -0.8047
9 17 13 0.0807 9.2719 16.8900 12.5525 0.0750 -0.9535 0.2919

_olex2_submission_special_instructions 'No special instructions were received'
