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

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

data_fv044
_database_code_depnum_ccdc_archive 'CCDC 1049430'
_audit_update_record             
;
2015-02-13 deposited with the CCDC.
2015-05-15 downloaded from the CCDC.
;
_audit_creation_date             2015-02-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3151 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C53 H75 Cl2 N2 P Ru'
_chemical_formula_sum            'C53 H75 Cl2 N2 P Ru'
_chemical_formula_weight         943.09
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H20 Cl2 P1 N2 Ru'
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'
P P 0.2955 0.4335 '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'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.8813(6)
_cell_length_b                   16.8687(7)
_cell_length_c                   24.0954(7)
_cell_angle_alpha                70.009(3)
_cell_angle_beta                 76.910(3)
_cell_angle_gamma                70.625(4)
_cell_volume                     4961.1(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8061
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      74.7690
_cell_measurement_theta_min      3.9490
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.114
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82436
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2000
_exptl_crystal_size_max          0.1499
_exptl_crystal_size_mid          0.0532
_exptl_crystal_size_min          0.0459
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0766
_diffrn_reflns_av_unetI/netI     0.1317
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            33426
_diffrn_reflns_point_group_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         66.600
_diffrn_reflns_theta_min         3.656
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector_area_resol_mean 10.4839
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -86.00    3.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -41.6798  111.0000 -117.0000 89

#__ type_ start__ end____ width___ exp.time_
  2 omega   24.00   80.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       41.6798 -111.0000  148.0000 56

#__ type_ start__ end____ width___ exp.time_
  3 omega  -64.00  -39.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.5000  111.0000 -117.0000 25

#__ type_ start__ end____ width___ exp.time_
  4 omega   47.00   93.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      109.1316 -111.0000  148.0000 46

#__ type_ start__ end____ width___ exp.time_
  5 omega  100.00  130.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      109.1316  111.0000 -117.0000 30

#__ type_ start__ end____ width___ exp.time_
  6 omega  -50.00   33.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -41.6798   38.0000 -180.0000 83

#__ type_ start__ end____ width___ exp.time_
  7 omega -116.00  -80.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.5000  -94.0000  -60.0000 36

#__ type_ start__ end____ width___ exp.time_
  8 omega  -55.00   30.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.5000   45.0000   60.0000 85

#__ type_ start__ end____ width___ exp.time_
  9 omega   36.00   89.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      109.1316  -45.0000  150.0000 53

#__ type_ start__ end____ width___ exp.time_
 10 omega   34.00   91.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      109.1316  -30.0000   60.0000 57

#__ type_ start__ end____ width___ exp.time_
 11 omega   48.00  105.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      109.1316  -94.0000  -90.0000 57

#__ type_ start__ end____ width___ exp.time_
 12 omega   33.00   91.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      109.1316  -30.0000 -180.0000 58

#__ type_ start__ end____ width___ exp.time_
 13 omega   39.00   91.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      109.1316  -94.0000 -180.0000 52

#__ type_ start__ end____ width___ exp.time_
 14 omega   27.00  105.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      109.1316  -94.0000    0.0000 78

#__ type_ start__ end____ width___ exp.time_
 15 omega   81.00  178.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      109.1316   30.0000  120.0000 97

#__ type_ start__ end____ width___ exp.time_
 16 omega   95.00  177.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      109.1316  125.0000 -180.0000 82

#__ type_ start__ end____ width___ exp.time_
 17 omega   41.00   90.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      109.1316  -45.0000 -120.0000 49

#__ type_ start__ end____ width___ exp.time_
 18 omega   34.00   89.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      109.1316  -30.0000  -60.0000 55

#__ type_ start__ end____ width___ exp.time_
 19 omega   91.00  178.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      109.1316   45.0000 -180.0000 87
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0222966000
_diffrn_orient_matrix_UB_12      -0.0463948000
_diffrn_orient_matrix_UB_13      0.0648680000
_diffrn_orient_matrix_UB_21      -0.0673885000
_diffrn_orient_matrix_UB_22      0.0829616000
_diffrn_orient_matrix_UB_23      0.0176736000
_diffrn_orient_matrix_UB_31      -0.0950290000
_diffrn_orient_matrix_UB_32      -0.0346325000
_diffrn_orient_matrix_UB_33      0.0136069000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11950
_reflns_number_total             17300
_reflns_odcompleteness_completeness 98.67
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_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 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.432
_refine_diff_density_min         -0.757
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1098
_refine_ls_number_reflns         17300
_refine_ls_number_restraints     70
_refine_ls_R_factor_all          0.0959
_refine_ls_R_factor_gt           0.0625
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0357P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1392
_refine_ls_wR_factor_ref         0.1674
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Restrained distances
 C31A-C32A = C32A-C33A = C33A-C34A = C34A-C35A
 1.5 with sigma of 0.01
 C31A-C32B = C32B-C33B = C33B-C34B = C34B-C35A
 1.5 with sigma of 0.01
3. Rigid bond restraints
 C31A, C32A, C33A, C34A, C35A
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C31A, C32B, C33B, C34B, C35A
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
4. Uiso/Uaniso restraints and constraints
C31A \\sim C32A \\sim C33A \\sim C34A \\sim C35A: within 1.7A with sigma of
0.01 and sigma for terminal atoms of 0.02
C31A \\sim C32B \\sim C33B \\sim C34B \\sim C35A: within 1.7A with sigma of
0.01 and sigma for terminal atoms of 0.02
5. Others
 Sof(H31C)=Sof(H31D)=Sof(C32B)=Sof(H32C)=Sof(H32D)=Sof(C33B)=Sof(H33C)=
 Sof(H33D)=Sof(C34B)=Sof(H34C)=Sof(H34D)=Sof(H35D)=Sof(H35E)=Sof(H35F)=1-FVAR(1)
 Sof(H31A)=Sof(H31B)=Sof(C32A)=Sof(H32A)=Sof(H32B)=Sof(C33A)=Sof(H33A)=
 Sof(H33B)=Sof(C34A)=Sof(H34A)=Sof(H34B)=Sof(H35A)=Sof(H35B)=Sof(H35C)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C36(H36), C42(H42), C48(H48), C36A(H36A), C42A(H42A), C48A(H48A)
6.b Secondary CH2 refined with riding coordinates:
 C17(H17C,H17D), C18(H18C,H18D), C28(H28C,H28D), C29(H29C,H29D), C30(H30C,
 H30D), C31(H31E,H31F), C32(H32E,H32F), C33(H33E,H33F), C34(H34E,H34F),
 C37(H37C,H37D), C38(H38C,H38D), C39(H39C,H39D), C40(H40C,H40D), C41(H41C,H41D),
  C43(H43C,H43D), C44(H44C,H44D), C45(H45C,H45D), C46(H46C,H46D), C47(H47C,
 H47D), C49(H49C,H49D), C50(H50C,H50D), C51(H51C,H51D), C52(H52C,H52D),
 C53(H53C,H53D), C17A(H17A,H17B), C18A(H18A,H18B), C28A(H28A,H28B), C29A(H29A,
 H29B), C30A(H30A,H30B), C31A(H31A,H31B), C31A(H31C,H31D), C32A(H32A,H32B),
 C33A(H33A,H33B), C34A(H34A,H34B), C32B(H32C,H32D), C33B(H33C,H33D), C34B(H34C,
 H34D), C37A(H37A,H37B), C38A(H38A,H38B), C39A(H39A,H39B), C40A(H40A,H40B),
 C41A(H41A,H41B), C43A(H43A,H43B), C44A(H44A,H44B), C45A(H45A,H45B), C46A(H46A,
 H46B), C47A(H47A,H47B), C49A(H49A,H49B), C50A(H50A,H50B), C51A(H51A,H51B),
 C52A(H52A,H52B), C53A(H53A,H53B)
6.c Me refined with riding coordinates:
 C35A(H35A,H35B,H35C), C35A(H35D,H35E,H35F)
6.d Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C6(H6), C7(H7), C8(H8), C11(H11), C12(H12), C13(H13),
 C14(H14), C15(H15), C21(H21), C23(H23), C3A(H3A), C4A(H4A), C5A(H5A), C6A(H6A),
  C9A(H9A), C11A(H11A), C12A(H12A), C13A(H13A), C14A(H14A), C15A(H15A),
 C21A(H21A), C23A(H23A)
6.e Idealised Me refined as rotating group:
 C25(H25D,H25E,H25F), C26(H26D,H26E,H26F), C27(H27D,H27E,H27F), C35(H35G,H35H,
 H35I), C25A(H25A,H25B,H25C), C26A(H26A,H26B,H26C), C27A(H27A,H27B,H27C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7662(5) 0.2488(4) 0.3997(2) 0.0329(12) Uani 1 1 d . . . . .
C2 C 0.7714(4) 0.2055(4) 0.3550(2) 0.0313(12) Uani 1 1 d . . . . .
H2 H 0.7149 0.1912 0.3487 0.038 Uiso 1 1 calc R . . . .
C3 C 0.8657(5) 0.1889(4) 0.3242(2) 0.0341(13) Uani 1 1 d . . . . .
C4 C 0.9306(5) 0.2191(4) 0.3462(2) 0.0349(13) Uani 1 1 d . . . . .
C5 C 1.0349(4) 0.2142(4) 0.3326(3) 0.0405(15) Uani 1 1 d . . . . .
H5 H 1.0757 0.1861 0.3036 0.049 Uiso 1 1 calc R . . . .
C6 C 1.0806(5) 0.2498(5) 0.3607(3) 0.0464(16) Uani 1 1 d . . . . .
H6 H 1.1517 0.2467 0.3506 0.056 Uiso 1 1 calc R . . . .
C7 C 1.0212(5) 0.2898(4) 0.4038(3) 0.0419(15) Uani 1 1 d . . . . .
H7 H 1.0514 0.3152 0.4225 0.050 Uiso 1 1 calc R . . . .
C8 C 0.9162(5) 0.2927(4) 0.4197(2) 0.0394(14) Uani 1 1 d . . . . .
H8 H 0.8764 0.3184 0.4501 0.047 Uiso 1 1 calc R . . . .
C9 C 0.8717(5) 0.2584(4) 0.3915(2) 0.0357(13) Uani 1 1 d . . . . .
C10 C 0.8950(5) 0.1460(4) 0.2763(2) 0.0396(15) Uani 1 1 d . . . . .
C11 C 0.8499(5) 0.0819(4) 0.2788(2) 0.0395(14) Uani 1 1 d . . . . .
H11 H 0.8015 0.0652 0.3122 0.047 Uiso 1 1 calc R . . . .
C12 C 0.8740(6) 0.0420(6) 0.2339(3) 0.059(2) Uani 1 1 d . . . . .
H12 H 0.8423 -0.0015 0.2367 0.071 Uiso 1 1 calc R . . . .
C13 C 0.9447(6) 0.0656(5) 0.1845(3) 0.055(2) Uani 1 1 d . . . . .
H13 H 0.9612 0.0392 0.1532 0.066 Uiso 1 1 calc R . . . .
C14 C 0.9909(6) 0.1293(6) 0.1821(3) 0.056(2) Uani 1 1 d . . . . .
H14 H 1.0403 0.1455 0.1492 0.067 Uiso 1 1 calc R . . . .
C15 C 0.9655(5) 0.1683(5) 0.2267(3) 0.0447(16) Uani 1 1 d . . . . .
H15 H 0.9970 0.2119 0.2237 0.054 Uiso 1 1 calc R . . . .
C16 C 0.5821(4) 0.4063(4) 0.4020(2) 0.0323(13) Uani 1 1 d . . . . .
C17 C 0.4561(5) 0.5407(4) 0.3838(3) 0.0490(18) Uani 1 1 d . . . . .
H17C H 0.4475 0.5810 0.4074 0.059 Uiso 1 1 calc R . . . .
H17D H 0.3912 0.5544 0.3675 0.059 Uiso 1 1 calc R . . . .
C18 C 0.5463(5) 0.5461(4) 0.3347(3) 0.054(2) Uani 1 1 d . . . . .
H18C H 0.5259 0.5543 0.2959 0.065 Uiso 1 1 calc R . . . .
H18D H 0.5737 0.5950 0.3313 0.065 Uiso 1 1 calc R . . . .
C19 C 0.7173(5) 0.4416(4) 0.3148(2) 0.0397(16) Uani 1 1 d . . . . .
C20 C 0.7988(5) 0.4689(4) 0.3187(2) 0.0377(14) Uani 1 1 d . . . . .
C21 C 0.8865(5) 0.4539(4) 0.2779(2) 0.0366(14) Uani 1 1 d . . . . .
H21 H 0.9440 0.4711 0.2797 0.044 Uiso 1 1 calc R . . . .
C22 C 0.8926(5) 0.4146(4) 0.2347(2) 0.0353(14) Uani 1 1 d . . . . .
C23 C 0.8100(5) 0.3899(4) 0.2318(2) 0.0346(13) Uani 1 1 d . . . . .
H23 H 0.8142 0.3632 0.2021 0.041 Uiso 1 1 calc R . . . .
C24 C 0.7209(5) 0.4027(4) 0.2709(2) 0.0366(14) Uani 1 1 d . . . . .
C25 C 0.6313(5) 0.3760(5) 0.2667(2) 0.0441(16) Uani 1 1 d . . . . .
H25D H 0.5764 0.4285 0.2511 0.066 Uiso 1 1 calc GR . . . .
H25E H 0.6058 0.3431 0.3064 0.066 Uiso 1 1 calc GR . . . .
H25F H 0.6526 0.3389 0.2400 0.066 Uiso 1 1 calc GR . . . .
C26 C 0.7932(6) 0.5103(5) 0.3649(3) 0.0472(16) Uani 1 1 d . . . . .
H26D H 0.8627 0.5091 0.3684 0.071 Uiso 1 1 calc GR . . . .
H26E H 0.7627 0.4780 0.4032 0.071 Uiso 1 1 calc GR . . . .
H26F H 0.7506 0.5714 0.3537 0.071 Uiso 1 1 calc GR . . . .
C27 C 0.9922(5) 0.3986(4) 0.1932(3) 0.0442(16) Uani 1 1 d . . . . .
H27D H 0.9829 0.3768 0.1625 0.066 Uiso 1 1 calc GR . . . .
H27E H 1.0469 0.3549 0.2159 0.066 Uiso 1 1 calc GR . . . .
H27F H 1.0113 0.4537 0.1743 0.066 Uiso 1 1 calc GR . . . .
C28 C 0.4234(4) 0.4166(4) 0.4738(2) 0.0359(14) Uani 1 1 d . . . . .
H28C H 0.4198 0.4483 0.5024 0.043 Uiso 1 1 calc R . . . .
H28D H 0.4567 0.3536 0.4917 0.043 Uiso 1 1 calc R . . . .
C29 C 0.3174(5) 0.4267(5) 0.4649(3) 0.0528(19) Uani 1 1 d . . . . .
H29C H 0.3210 0.4039 0.4315 0.063 Uiso 1 1 calc R . . . .
H29D H 0.2803 0.4901 0.4534 0.063 Uiso 1 1 calc R . . . .
C30 C 0.2568(6) 0.3804(6) 0.5186(3) 0.0535(19) Uani 1 1 d . . . . .
H30C H 0.2606 0.3990 0.5527 0.064 Uiso 1 1 calc R . . . .
H30D H 0.2918 0.3167 0.5276 0.064 Uiso 1 1 calc R . . . .
C31 C 0.1454(6) 0.3931(6) 0.5163(4) 0.074(3) Uani 1 1 d . . . . .
H31E H 0.1398 0.3773 0.4814 0.088 Uiso 1 1 calc R . . . .
H31F H 0.1080 0.4559 0.5107 0.088 Uiso 1 1 calc R . . . .
C32 C 0.0929(7) 0.3370(8) 0.5735(4) 0.086(3) Uani 1 1 d . . . . .
H32E H 0.1227 0.2745 0.5744 0.103 Uiso 1 1 calc R . . . .
H32F H 0.1123 0.3436 0.6085 0.103 Uiso 1 1 calc R . . . .
C33 C -0.0171(7) 0.3553(7) 0.5813(4) 0.080(3) Uani 1 1 d . . . . .
H33E H -0.0378 0.3477 0.5471 0.096 Uiso 1 1 calc R . . . .
H33F H -0.0483 0.4174 0.5810 0.096 Uiso 1 1 calc R . . . .
C34 C -0.0592(8) 0.2971(8) 0.6384(4) 0.083(3) Uani 1 1 d . . . . .
H34E H -0.0372 0.3032 0.6727 0.099 Uiso 1 1 calc R . . . .
H34F H -0.0303 0.2350 0.6383 0.099 Uiso 1 1 calc R . . . .
C35 C -0.1809(7) 0.3215(7) 0.6461(4) 0.087(3) Uani 1 1 d . . . . .
H35G H -0.2098 0.3826 0.6469 0.130 Uiso 1 1 calc GR . . . .
H35H H -0.2054 0.2827 0.6834 0.130 Uiso 1 1 calc GR . . . .
H35I H -0.2029 0.3143 0.6126 0.130 Uiso 1 1 calc GR . . . .
C36 C 0.5693(4) 0.1483(4) 0.5988(2) 0.0319(12) Uani 1 1 d . . . . .
H36 H 0.5853 0.0898 0.6295 0.038 Uiso 1 1 calc R . . . .
C37 C 0.5665(5) 0.2168(4) 0.6281(2) 0.0349(13) Uani 1 1 d . . . . .
H37C H 0.5470 0.2764 0.5999 0.042 Uiso 1 1 calc R . . . .
H37D H 0.6355 0.2063 0.6386 0.042 Uiso 1 1 calc R . . . .
C38 C 0.4875(5) 0.2099(4) 0.6845(2) 0.0395(14) Uani 1 1 d . . . . .
H38C H 0.5082 0.1506 0.7128 0.047 Uiso 1 1 calc R . . . .
H38D H 0.4861 0.2533 0.7040 0.047 Uiso 1 1 calc R . . . .
C39 C 0.3808(5) 0.2266(4) 0.6691(2) 0.0432(16) Uani 1 1 d . . . . .
H39C H 0.3314 0.2200 0.7060 0.052 Uiso 1 1 calc R . . . .
H39D H 0.3578 0.2875 0.6432 0.052 Uiso 1 1 calc R . . . .
C40 C 0.3824(5) 0.1623(4) 0.6374(2) 0.0385(14) Uani 1 1 d . . . . .
H40C H 0.3136 0.1768 0.6253 0.046 Uiso 1 1 calc R . . . .
H40D H 0.3967 0.1023 0.6654 0.046 Uiso 1 1 calc R . . . .
C41 C 0.4631(5) 0.1637(4) 0.5825(2) 0.0373(14) Uani 1 1 d . . . . .
H41C H 0.4651 0.1175 0.5653 0.045 Uiso 1 1 calc R . . . .
H41D H 0.4441 0.2212 0.5520 0.045 Uiso 1 1 calc R . . . .
C42 C 0.6654(4) 0.0443(4) 0.5190(2) 0.0313(12) Uani 1 1 d . . . . .
H42 H 0.5944 0.0595 0.5087 0.038 Uiso 1 1 calc R . . . .
C43 C 0.6766(6) -0.0406(4) 0.5719(3) 0.0464(17) Uani 1 1 d . . . . .
H43C H 0.7480 -0.0623 0.5818 0.056 Uiso 1 1 calc R . . . .
H43D H 0.6296 -0.0275 0.6072 0.056 Uiso 1 1 calc R . . . .
C44 C 0.6511(5) -0.1112(4) 0.5565(3) 0.0440(15) Uani 1 1 d . . . . .
H44C H 0.5785 -0.0907 0.5486 0.053 Uiso 1 1 calc R . . . .
H44D H 0.6592 -0.1652 0.5906 0.053 Uiso 1 1 calc R . . . .
C45 C 0.7219(5) -0.1320(4) 0.5016(3) 0.0411(14) Uani 1 1 d . . . . .
H45C H 0.7937 -0.1582 0.5109 0.049 Uiso 1 1 calc R . . . .
H45D H 0.7017 -0.1755 0.4909 0.049 Uiso 1 1 calc R . . . .
C46 C 0.7158(5) -0.0496(4) 0.4492(3) 0.0410(15) Uani 1 1 d . . . . .
H46C H 0.6463 -0.0278 0.4367 0.049 Uiso 1 1 calc R . . . .
H46D H 0.7663 -0.0639 0.4154 0.049 Uiso 1 1 calc R . . . .
C47 C 0.7379(5) 0.0226(4) 0.4653(2) 0.0403(15) Uani 1 1 d . . . . .
H47C H 0.8099 0.0031 0.4740 0.048 Uiso 1 1 calc R . . . .
H47D H 0.7302 0.0762 0.4309 0.048 Uiso 1 1 calc R . . . .
C48 C 0.7899(4) 0.1186(4) 0.5674(2) 0.0302(12) Uani 1 1 d . . . . .
H48 H 0.7881 0.1761 0.5715 0.036 Uiso 1 1 calc R . . . .
C49 C 0.8901(4) 0.0946(4) 0.5258(2) 0.0346(13) Uani 1 1 d . . . . .
H49C H 0.9063 0.0326 0.5264 0.041 Uiso 1 1 calc R . . . .
H49D H 0.8815 0.1322 0.4844 0.041 Uiso 1 1 calc R . . . .
C50 C 0.9763(5) 0.1080(4) 0.5466(3) 0.0407(15) Uani 1 1 d . . . . .
H50C H 0.9596 0.1700 0.5461 0.049 Uiso 1 1 calc R . . . .
H50D H 1.0404 0.0950 0.5192 0.049 Uiso 1 1 calc R . . . .
C51 C 0.9929(5) 0.0481(5) 0.6095(3) 0.0422(15) Uani 1 1 d . . . . .
H51C H 1.0470 0.0603 0.6233 0.051 Uiso 1 1 calc R . . . .
H51D H 1.0170 -0.0139 0.6091 0.051 Uiso 1 1 calc R . . . .
C52 C 0.8935(5) 0.0617(5) 0.6531(3) 0.0418(15) Uani 1 1 d . . . . .
H52C H 0.9047 0.0174 0.6923 0.050 Uiso 1 1 calc R . . . .
H52D H 0.8755 0.1206 0.6587 0.050 Uiso 1 1 calc R . . . .
C53 C 0.8050(5) 0.0535(4) 0.6299(2) 0.0398(14) Uani 1 1 d . . . . .
H53C H 0.7409 0.0657 0.6575 0.048 Uiso 1 1 calc R . . . .
H53D H 0.8199 -0.0072 0.6280 0.048 Uiso 1 1 calc R . . . .
C1A C 0.3890(4) 0.2408(4) 0.0958(2) 0.0341(13) Uani 1 1 d . . . . .
C2A C 0.4951(5) 0.2339(4) 0.1043(2) 0.0405(15) Uani 1 1 d . . . . .
C3A C 0.5903(5) 0.2007(4) 0.0752(3) 0.0424(15) Uani 1 1 d . . . . .
H3A H 0.5962 0.1753 0.0445 0.051 Uiso 1 1 calc R . . . .
C4A C 0.6790(5) 0.2056(5) 0.0924(3) 0.0510(18) Uani 1 1 d . . . . .
H4A H 0.7452 0.1810 0.0739 0.061 Uiso 1 1 calc R . . . .
C5A C 0.6720(6) 0.2439(5) 0.1339(3) 0.0526(18) Uani 1 1 d . . . . .
H5A H 0.7323 0.2488 0.1433 0.063 Uiso 1 1 calc R . . . .
C6A C 0.5733(5) 0.2775(5) 0.1642(3) 0.0461(16) Uani 1 1 d . . . . .
H6A H 0.5669 0.3049 0.1939 0.055 Uiso 1 1 calc R . . . .
C7A C 0.4885(5) 0.2692(4) 0.1496(2) 0.0357(13) Uani 1 1 d . . . . .
C8A C 0.3778(5) 0.3007(4) 0.1719(2) 0.0351(13) Uani 1 1 d . . . . .
C9A C 0.3210(5) 0.2829(4) 0.1419(2) 0.0370(14) Uani 1 1 d . . . . .
H9A H 0.2481 0.2951 0.1489 0.044 Uiso 1 1 calc R . . . .
C10A C 0.3352(5) 0.3426(4) 0.2212(2) 0.0381(14) Uani 1 1 d . . . . .
C11A C 0.3855(5) 0.3197(5) 0.2705(3) 0.0486(16) Uani 1 1 d . . . . .
H11A H 0.4511 0.2777 0.2728 0.058 Uiso 1 1 calc R . . . .
C12A C 0.3401(6) 0.3579(5) 0.3166(3) 0.0556(19) Uani 1 1 d . . . . .
H12A H 0.3739 0.3402 0.3508 0.067 Uiso 1 1 calc R . . . .
C13A C 0.2473(6) 0.4207(5) 0.3127(3) 0.0501(17) Uani 1 1 d . . . . .
H13A H 0.2174 0.4471 0.3440 0.060 Uiso 1 1 calc R . . . .
C14A C 0.1956(6) 0.4465(5) 0.2625(3) 0.0486(17) Uani 1 1 d . . . . .
H14A H 0.1316 0.4906 0.2594 0.058 Uiso 1 1 calc R . . . .
C15A C 0.2397(5) 0.4063(5) 0.2177(3) 0.0410(15) Uani 1 1 d . . . . .
H15A H 0.2047 0.4221 0.1842 0.049 Uiso 1 1 calc R . . . .
C16A C 0.3357(5) 0.0855(4) 0.0882(2) 0.0360(14) Uani 1 1 d . . . . .
C17A C 0.2982(5) -0.0471(4) 0.1044(3) 0.0469(17) Uani 1 1 d . . . . .
H17A H 0.3298 -0.0879 0.0797 0.056 Uiso 1 1 calc R . . . .
H17B H 0.2302 -0.0555 0.1246 0.056 Uiso 1 1 calc R . . . .
C18A C 0.3662(6) -0.0603(5) 0.1481(3) 0.059(2) Uani 1 1 d . . . . .
H18A H 0.3333 -0.0801 0.1894 0.070 Uiso 1 1 calc R . . . .
H18B H 0.4329 -0.1040 0.1422 0.070 Uiso 1 1 calc R . . . .
C19A C 0.4294(5) 0.0429(4) 0.1752(2) 0.0403(16) Uani 1 1 d . . . . .
C20A C 0.3686(5) 0.0780(4) 0.2208(2) 0.0392(15) Uani 1 1 d . . . . .
C21A C 0.4165(5) 0.0910(4) 0.2600(3) 0.0416(15) Uani 1 1 d . . . . .
H21A H 0.3751 0.1160 0.2903 0.050 Uiso 1 1 calc R . . . .
C22A C 0.5215(5) 0.0693(4) 0.2568(2) 0.0388(14) Uani 1 1 d . . . . .
C23A C 0.5798(5) 0.0321(4) 0.2113(3) 0.0416(15) Uani 1 1 d . . . . .
H23A H 0.6528 0.0152 0.2086 0.050 Uiso 1 1 calc R . . . .
C24A C 0.5359(5) 0.0192(4) 0.1709(2) 0.0390(15) Uani 1 1 d . . . . .
C25A C 0.6016(5) -0.0199(5) 0.1226(3) 0.0498(18) Uani 1 1 d . . . . .
H25A H 0.6740 -0.0254 0.1230 0.075 Uiso 1 1 calc GR . . . .
H25B H 0.5805 0.0183 0.0839 0.075 Uiso 1 1 calc GR . . . .
H25C H 0.5931 -0.0781 0.1295 0.075 Uiso 1 1 calc GR . . . .
C26A C 0.2528(5) 0.1032(5) 0.2253(3) 0.0485(18) Uani 1 1 d . . . . .
H26A H 0.2308 0.1445 0.1875 0.073 Uiso 1 1 calc GR . . . .
H26B H 0.2223 0.1310 0.2573 0.073 Uiso 1 1 calc GR . . . .
H26C H 0.2302 0.0505 0.2341 0.073 Uiso 1 1 calc GR . . . .
C27A C 0.5730(6) 0.0862(5) 0.2984(3) 0.0564(19) Uani 1 1 d . . . . .
H27A H 0.5971 0.1386 0.2780 0.085 Uiso 1 1 calc GR . . . .
H27B H 0.6318 0.0355 0.3111 0.085 Uiso 1 1 calc GR . . . .
H27C H 0.5237 0.0955 0.3334 0.085 Uiso 1 1 calc GR . . . .
C28A C 0.2374(6) 0.0823(5) 0.0147(3) 0.0495(18) Uani 1 1 d . . . . .
H28A H 0.2707 0.0448 -0.0121 0.059 Uiso 1 1 calc R . . . .
H28B H 0.2477 0.1411 -0.0062 0.059 Uiso 1 1 calc R . . . .
C29A C 0.1231(6) 0.0909(5) 0.0262(3) 0.0482(16) Uani 1 1 d . . . . .
H29A H 0.1131 0.0325 0.0495 0.058 Uiso 1 1 calc R . . . .
H29B H 0.0898 0.1309 0.0513 0.058 Uiso 1 1 calc R . . . .
C30A C 0.0675(7) 0.1242(6) -0.0278(3) 0.065(2) Uani 1 1 d . . . . .
H30A H 0.0991 0.0834 -0.0524 0.078 Uiso 1 1 calc R . . . .
H30B H 0.0784 0.1820 -0.0517 0.078 Uiso 1 1 calc R . . . .
C31A C -0.0483(7) 0.1342(6) -0.0145(4) 0.072(2) Uani 1 1 d D U . . .
H31A H -0.0767 0.1605 0.0188 0.086 Uiso 0.677(13) 1 calc R . P A 1
H31B H -0.0591 0.0750 -0.0011 0.086 Uiso 0.677(13) 1 calc R . P A 1
H31C H -0.0602 0.0855 0.0209 0.086 Uiso 0.323(13) 1 calc R . P A 2
H31D H -0.0825 0.1895 -0.0037 0.086 Uiso 0.323(13) 1 calc R . P A 2
C32A C -0.1089(10) 0.1907(8) -0.0672(5) 0.069(3) Uani 0.677(13) 1 d D U P A 1
H32A H -0.1817 0.1899 -0.0543 0.083 Uiso 0.677(13) 1 calc R . P A 1
H32B H -0.1072 0.2520 -0.0759 0.083 Uiso 0.677(13) 1 calc R . P A 1
C33A C -0.0752(11) 0.1666(9) -0.1242(5) 0.075(3) Uani 0.677(13) 1 d D U P A 1
H33A H -0.0697 0.1037 -0.1155 0.090 Uiso 0.677(13) 1 calc R . P A 1
H33B H -0.0057 0.1745 -0.1403 0.090 Uiso 0.677(13) 1 calc R . P A 1
C34A C -0.1468(12) 0.2200(7) -0.1719(6) 0.085(3) Uani 0.677(13) 1 d D U P A 1
H34A H -0.1270 0.1917 -0.2043 0.101 Uiso 0.677(13) 1 calc R . P A 1
H34B H -0.2181 0.2183 -0.1543 0.101 Uiso 0.677(13) 1 calc R . P A 1
C32B C -0.101(2) 0.1353(18) -0.0632(9) 0.077(4) Uani 0.323(13) 1 d D U P A 2
H32C H -0.0611 0.0869 -0.0807 0.092 Uiso 0.323(13) 1 calc R . P A 2
H32D H -0.1710 0.1289 -0.0475 0.092 Uiso 0.323(13) 1 calc R . P A 2
C33B C -0.105(2) 0.2226(17) -0.1088(12) 0.088(5) Uani 0.323(13) 1 d D U P A 2
H33C H -0.0357 0.2221 -0.1314 0.105 Uiso 0.323(13) 1 calc R . P A 2
H33D H -0.1258 0.2691 -0.0887 0.105 Uiso 0.323(13) 1 calc R . P A 2
C34B C -0.180(2) 0.2423(17) -0.1509(11) 0.091(5) Uani 0.323(13) 1 d D U P A 2
H34C H -0.2527 0.2622 -0.1333 0.109 Uiso 0.323(13) 1 calc R . P A 2
H34D H -0.1717 0.1917 -0.1654 0.109 Uiso 0.323(13) 1 calc R . P A 2
C35A C -0.1453(9) 0.3156(6) -0.1988(4) 0.094(3) Uani 1 1 d D U . . .
H35A H -0.1678 0.3451 -0.1674 0.141 Uiso 0.677(13) 1 calc R . P A 1
H35B H -0.1919 0.3452 -0.2294 0.141 Uiso 0.677(13) 1 calc R . P A 1
H35C H -0.0752 0.3182 -0.2168 0.141 Uiso 0.677(13) 1 calc R . P A 1
H35D H -0.1544 0.3638 -0.1824 0.141 Uiso 0.323(13) 1 calc R . P A 2
H35E H -0.1862 0.3370 -0.2318 0.141 Uiso 0.323(13) 1 calc R . P A 2
H35F H -0.0724 0.2939 -0.2132 0.141 Uiso 0.323(13) 1 calc R . P A 2
C36A C 0.4409(4) 0.3786(4) -0.0694(2) 0.0359(14) Uani 1 1 d . . . . .
H36A H 0.4903 0.3213 -0.0725 0.043 Uiso 1 1 calc R . . . .
C37A C 0.4526(5) 0.4438(5) -0.1326(2) 0.0425(15) Uani 1 1 d . . . . .
H37A H 0.4249 0.4286 -0.1609 0.051 Uiso 1 1 calc R . . . .
H37B H 0.4134 0.5044 -0.1318 0.051 Uiso 1 1 calc R . . . .
C38A C 0.5674(5) 0.4384(5) -0.1529(3) 0.0483(17) Uani 1 1 d . . . . .
H38A H 0.6053 0.3786 -0.1560 0.058 Uiso 1 1 calc R . . . .
H38B H 0.5753 0.4805 -0.1929 0.058 Uiso 1 1 calc R . . . .
C39A C 0.6130(5) 0.4589(5) -0.1095(3) 0.0454(16) Uani 1 1 d . . . . .
H39A H 0.5799 0.5207 -0.1094 0.055 Uiso 1 1 calc R . . . .
H39B H 0.6876 0.4517 -0.1224 0.055 Uiso 1 1 calc R . . . .
C40A C 0.5964(5) 0.3974(4) -0.0465(3) 0.0424(15) Uani 1 1 d . . . . .
H40A H 0.6338 0.3361 -0.0461 0.051 Uiso 1 1 calc R . . . .
H40B H 0.6247 0.4126 -0.0185 0.051 Uiso 1 1 calc R . . . .
C41A C 0.4832(5) 0.4050(4) -0.0264(2) 0.0352(13) Uani 1 1 d . . . . .
H41A H 0.4454 0.4661 -0.0262 0.042 Uiso 1 1 calc R . . . .
H41B H 0.4736 0.3659 0.0146 0.042 Uiso 1 1 calc R . . . .
C42A C 0.2686(5) 0.3503(4) -0.1034(2) 0.0371(14) Uani 1 1 d . . . . .
H42A H 0.2666 0.4078 -0.1346 0.045 Uiso 1 1 calc R . . . .
C43A C 0.3430(5) 0.2783(4) -0.1302(2) 0.0393(14) Uani 1 1 d . . . . .
H43A H 0.4130 0.2865 -0.1398 0.047 Uiso 1 1 calc R . . . .
H43B H 0.3463 0.2200 -0.1008 0.047 Uiso 1 1 calc R . . . .
C44A C 0.3063(6) 0.2826(5) -0.1869(2) 0.0532(19) Uani 1 1 d . . . . .
H44A H 0.3081 0.3394 -0.2171 0.064 Uiso 1 1 calc R . . . .
H44B H 0.3537 0.2351 -0.2032 0.064 Uiso 1 1 calc R . . . .
C45A C 0.1977(5) 0.2733(5) -0.1745(3) 0.0479(17) Uani 1 1 d . . . . .
H45A H 0.1975 0.2137 -0.1480 0.057 Uiso 1 1 calc R . . . .
H45B H 0.1744 0.2807 -0.2123 0.057 Uiso 1 1 calc R . . . .
C46A C 0.1239(5) 0.3415(4) -0.1452(2) 0.0408(15) Uani 1 1 d . . . . .
H46A H 0.0553 0.3304 -0.1343 0.049 Uiso 1 1 calc R . . . .
H46B H 0.1163 0.4005 -0.1742 0.049 Uiso 1 1 calc R . . . .
C47A C 0.1600(5) 0.3404(4) -0.0897(2) 0.0363(13) Uani 1 1 d . . . . .
H47A H 0.1125 0.3889 -0.0743 0.044 Uiso 1 1 calc R . . . .
H47B H 0.1586 0.2843 -0.0584 0.044 Uiso 1 1 calc R . . . .
C48A C 0.2171(4) 0.4508(4) -0.0203(2) 0.0312(12) Uani 1 1 d . . . . .
H48A H 0.1501 0.4361 -0.0117 0.037 Uiso 1 1 calc R . . . .
C49A C 0.2270(5) 0.4691(4) 0.0357(2) 0.0349(13) Uani 1 1 d . . . . .
H49A H 0.2335 0.4146 0.0694 0.042 Uiso 1 1 calc R . . . .
H49B H 0.2900 0.4880 0.0292 0.042 Uiso 1 1 calc R . . . .
C50A C 0.1333(5) 0.5405(4) 0.0511(2) 0.0381(14) Uani 1 1 d . . . . .
H50A H 0.0713 0.5192 0.0609 0.046 Uiso 1 1 calc R . . . .
H50B H 0.1424 0.5524 0.0868 0.046 Uiso 1 1 calc R . . . .
C51A C 0.1172(5) 0.6252(4) 0.0001(2) 0.0381(14) Uani 1 1 d . . . . .
H51A H 0.1752 0.6506 -0.0066 0.046 Uiso 1 1 calc R . . . .
H51B H 0.0529 0.6682 0.0105 0.046 Uiso 1 1 calc R . . . .
C52A C 0.1106(5) 0.6073(5) -0.0567(3) 0.0467(16) Uani 1 1 d . . . . .
H52A H 0.0473 0.5894 -0.0516 0.056 Uiso 1 1 calc R . . . .
H52B H 0.1058 0.6620 -0.0902 0.056 Uiso 1 1 calc R . . . .
C53A C 0.2032(5) 0.5361(4) -0.0717(2) 0.0437(16) Uani 1 1 d . . . . .
H53A H 0.2657 0.5565 -0.0807 0.052 Uiso 1 1 calc R . . . .
H53B H 0.1946 0.5247 -0.1077 0.052 Uiso 1 1 calc R . . . .
N1 N 0.6226(4) 0.4605(3) 0.3542(2) 0.0396(13) Uani 1 1 d . . . . .
N2 N 0.4870(4) 0.4493(3) 0.4193(2) 0.0388(12) Uani 1 1 d . . . . .
N1A N 0.3804(4) 0.0274(3) 0.1353(2) 0.0372(11) Uani 1 1 d . . . . .
N2A N 0.2887(4) 0.0452(3) 0.0680(2) 0.0428(13) Uani 1 1 d . . . . .
P1 P 0.67253(11) 0.14202(9) 0.53465(5) 0.0276(3) Uani 1 1 d . . . . .
P1A P 0.31541(11) 0.35410(9) -0.03774(5) 0.0295(3) Uani 1 1 d . . . . .
Cl1 Cl 0.70005(11) 0.34826(9) 0.50729(5) 0.0346(3) Uani 1 1 d . . . . .
Cl2 Cl 0.53762(10) 0.22796(9) 0.41598(5) 0.0340(3) Uani 1 1 d . . . . .
Cl1A Cl 0.15653(10) 0.26295(9) 0.07767(5) 0.0344(3) Uani 1 1 d . . . . .
Cl2A Cl 0.48924(11) 0.14965(10) -0.01554(6) 0.0410(4) Uani 1 1 d . . . . .
Ru1 Ru 0.64683(3) 0.27923(3) 0.45182(2) 0.02860(12) Uani 1 1 d . . . . .
Ru1A Ru 0.33584(3) 0.21394(3) 0.04155(2) 0.03070(12) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.473(8) . ?
C1 C9 1.488(8) . ?
C1 Ru1 1.876(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.342(8) . ?
C3 C4 1.437(9) . ?
C3 C10 1.477(8) . ?
C4 C5 1.390(8) . ?
C4 C9 1.425(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.397(10) . ?
C6 H6 0.9500 . ?
C6 C7 1.390(10) . ?
C7 H7 0.9500 . ?
C7 C8 1.409(9) . ?
C8 H8 0.9500 . ?
C8 C9 1.370(9) . ?
C10 C11 1.397(10) . ?
C10 C15 1.391(8) . ?
C11 H11 0.9500 . ?
C11 C12 1.388(9) . ?
C12 H12 0.9500 . ?
C12 C13 1.395(9) . ?
C13 H13 0.9500 . ?
C13 C14 1.403(11) . ?
C14 H14 0.9500 . ?
C14 C15 1.367(10) . ?
C15 H15 0.9500 . ?
C16 N1 1.343(7) . ?
C16 N2 1.329(7) . ?
C16 Ru1 2.073(6) . ?
C17 H17C 0.9900 . ?
C17 H17D 0.9900 . ?
C17 C18 1.519(8) . ?
C17 N2 1.455(7) . ?
C18 H18C 0.9900 . ?
C18 H18D 0.9900 . ?
C18 N1 1.474(8) . ?
C19 C20 1.388(10) . ?
C19 C24 1.408(9) . ?
C19 N1 1.447(7) . ?
C20 C21 1.391(8) . ?
C20 C26 1.480(9) . ?
C21 H21 0.9500 . ?
C21 C22 1.387(9) . ?
C22 C23 1.366(9) . ?
C22 C27 1.516(8) . ?
C23 H23 0.9500 . ?
C23 C24 1.377(8) . ?
C24 C25 1.490(8) . ?
C25 H25D 0.9800 . ?
C25 H25E 0.9800 . ?
C25 H25F 0.9800 . ?
C26 H26D 0.9800 . ?
C26 H26E 0.9800 . ?
C26 H26F 0.9800 . ?
C27 H27D 0.9800 . ?
C27 H27E 0.9800 . ?
C27 H27F 0.9800 . ?
C28 H28C 0.9900 . ?
C28 H28D 0.9900 . ?
C28 C29 1.480(9) . ?
C28 N2 1.454(7) . ?
C29 H29C 0.9900 . ?
C29 H29D 0.9900 . ?
C29 C30 1.498(8) . ?
C30 H30C 0.9900 . ?
C30 H30D 0.9900 . ?
C30 C31 1.500(10) . ?
C31 H31E 0.9900 . ?
C31 H31F 0.9900 . ?
C31 C32 1.562(11) . ?
C32 H32E 0.9900 . ?
C32 H32F 0.9900 . ?
C32 C33 1.434(11) . ?
C33 H33E 0.9900 . ?
C33 H33F 0.9900 . ?
C33 C34 1.514(11) . ?
C34 H34E 0.9900 . ?
C34 H34F 0.9900 . ?
C34 C35 1.583(12) . ?
C35 H35G 0.9800 . ?
C35 H35H 0.9800 . ?
C35 H35I 0.9800 . ?
C36 H36 1.0000 . ?
C36 C37 1.532(8) . ?
C36 C41 1.527(8) . ?
C36 P1 1.860(5) . ?
C37 H37C 0.9900 . ?
C37 H37D 0.9900 . ?
C37 C38 1.537(7) . ?
C38 H38C 0.9900 . ?
C38 H38D 0.9900 . ?
C38 C39 1.520(9) . ?
C39 H39C 0.9900 . ?
C39 H39D 0.9900 . ?
C39 C40 1.519(9) . ?
C40 H40C 0.9900 . ?
C40 H40D 0.9900 . ?
C40 C41 1.528(7) . ?
C41 H41C 0.9900 . ?
C41 H41D 0.9900 . ?
C42 H42 1.0000 . ?
C42 C43 1.546(8) . ?
C42 C47 1.520(7) . ?
C42 P1 1.849(6) . ?
C43 H43C 0.9900 . ?
C43 H43D 0.9900 . ?
C43 C44 1.526(9) . ?
C44 H44C 0.9900 . ?
C44 H44D 0.9900 . ?
C44 C45 1.528(8) . ?
C45 H45C 0.9900 . ?
C45 H45D 0.9900 . ?
C45 C46 1.518(8) . ?
C46 H46C 0.9900 . ?
C46 H46D 0.9900 . ?
C46 C47 1.534(9) . ?
C47 H47C 0.9900 . ?
C47 H47D 0.9900 . ?
C48 H48 1.0000 . ?
C48 C49 1.541(7) . ?
C48 C53 1.542(7) . ?
C48 P1 1.838(6) . ?
C49 H49C 0.9900 . ?
C49 H49D 0.9900 . ?
C49 C50 1.504(9) . ?
C50 H50C 0.9900 . ?
C50 H50D 0.9900 . ?
C50 C51 1.527(8) . ?
C51 H51C 0.9900 . ?
C51 H51D 0.9900 . ?
C51 C52 1.535(8) . ?
C52 H52C 0.9900 . ?
C52 H52D 0.9900 . ?
C52 C53 1.524(9) . ?
C53 H53C 0.9900 . ?
C53 H53D 0.9900 . ?
C1A C2A 1.494(9) . ?
C1A C9A 1.501(8) . ?
C1A Ru1A 1.876(6) . ?
C2A C3A 1.383(9) . ?
C2A C7A 1.383(9) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.422(9) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.336(11) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.430(10) . ?
C6A H6A 0.9500 . ?
C6A C7A 1.363(9) . ?
C7A C8A 1.487(8) . ?
C8A C9A 1.341(9) . ?
C8A C10A 1.496(8) . ?
C9A H9A 0.9500 . ?
C10A C11A 1.389(9) . ?
C10A C15A 1.400(9) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.396(10) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.369(11) . ?
C13A H13A 0.9500 . ?
C13A C14A 1.413(10) . ?
C14A H14A 0.9500 . ?
C14A C15A 1.388(9) . ?
C15A H15A 0.9500 . ?
C16A N1A 1.338(8) . ?
C16A N2A 1.337(9) . ?
C16A Ru1A 2.072(6) . ?
C17A H17A 0.9900 . ?
C17A H17B 0.9900 . ?
C17A C18A 1.483(10) . ?
C17A N2A 1.480(8) . ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?
C18A N1A 1.475(9) . ?
C19A C20A 1.402(8) . ?
C19A C24A 1.387(9) . ?
C19A N1A 1.427(9) . ?
C20A C21A 1.380(9) . ?
C20A C26A 1.507(9) . ?
C21A H21A 0.9500 . ?
C21A C22A 1.371(9) . ?
C22A C23A 1.408(9) . ?
C22A C27A 1.501(10) . ?
C23A H23A 0.9500 . ?
C23A C24A 1.367(10) . ?
C24A C25A 1.505(8) . ?
C25A H25A 0.9800 . ?
C25A H25B 0.9800 . ?
C25A H25C 0.9800 . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
C28A H28A 0.9900 . ?
C28A H28B 0.9900 . ?
C28A C29A 1.515(10) . ?
C28A N2A 1.455(8) . ?
C29A H29A 0.9900 . ?
C29A H29B 0.9900 . ?
C29A C30A 1.506(10) . ?
C30A H30A 0.9900 . ?
C30A H30B 0.9900 . ?
C30A C31A 1.529(11) . ?
C31A H31A 0.9900 . ?
C31A H31B 0.9900 . ?
C31A H31C 0.9900 . ?
C31A H31D 0.9900 . ?
C31A C32A 1.535(9) . ?
C31A C32B 1.507(10) . ?
C32A H32A 0.9900 . ?
C32A H32B 0.9900 . ?
C32A C33A 1.493(9) . ?
C33A H33A 0.9900 . ?
C33A H33B 0.9900 . ?
C33A C34A 1.529(9) . ?
C34A H34A 0.9900 . ?
C34A H34B 0.9900 . ?
C34A C35A 1.525(9) . ?
C32B H32C 0.9900 . ?
C32B H32D 0.9900 . ?
C32B C33B 1.499(10) . ?
C33B H33C 0.9900 . ?
C33B H33D 0.9900 . ?
C33B C34B 1.505(10) . ?
C34B H34C 0.9900 . ?
C34B H34D 0.9900 . ?
C34B C35A 1.506(10) . ?
C35A H35A 0.9800 . ?
C35A H35B 0.9800 . ?
C35A H35C 0.9800 . ?
C35A H35D 0.9800 . ?
C35A H35E 0.9800 . ?
C35A H35F 0.9800 . ?
C36A H36A 1.0000 . ?
C36A C37A 1.555(7) . ?
C36A C41A 1.542(9) . ?
C36A P1A 1.856(5) . ?
C37A H37A 0.9900 . ?
C37A H37B 0.9900 . ?
C37A C38A 1.539(9) . ?
C38A H38A 0.9900 . ?
C38A H38B 0.9900 . ?
C38A C39A 1.520(10) . ?
C39A H39A 0.9900 . ?
C39A H39B 0.9900 . ?
C39A C40A 1.535(8) . ?
C40A H40A 0.9900 . ?
C40A H40B 0.9900 . ?
C40A C41A 1.513(8) . ?
C41A H41A 0.9900 . ?
C41A H41B 0.9900 . ?
C42A H42A 1.0000 . ?
C42A C43A 1.536(9) . ?
C42A C47A 1.521(8) . ?
C42A P1A 1.870(7) . ?
C43A H43A 0.9900 . ?
C43A H43B 0.9900 . ?
C43A C44A 1.534(9) . ?
C44A H44A 0.9900 . ?
C44A H44B 0.9900 . ?
C44A C45A 1.520(10) . ?
C45A H45A 0.9900 . ?
C45A H45B 0.9900 . ?
C45A C46A 1.523(9) . ?
C46A H46A 0.9900 . ?
C46A H46B 0.9900 . ?
C46A C47A 1.523(8) . ?
C47A H47A 0.9900 . ?
C47A H47B 0.9900 . ?
C48A H48A 1.0000 . ?
C48A C49A 1.528(8) . ?
C48A C53A 1.531(8) . ?
C48A P1A 1.853(6) . ?
C49A H49A 0.9900 . ?
C49A H49B 0.9900 . ?
C49A C50A 1.525(8) . ?
C50A H50A 0.9900 . ?
C50A H50B 0.9900 . ?
C50A C51A 1.522(8) . ?
C51A H51A 0.9900 . ?
C51A H51B 0.9900 . ?
C51A C52A 1.526(8) . ?
C52A H52A 0.9900 . ?
C52A H52B 0.9900 . ?
C52A C53A 1.512(9) . ?
C53A H53A 0.9900 . ?
C53A H53B 0.9900 . ?
P1 Ru1 2.4665(13) . ?
P1A Ru1A 2.4562(13) . ?
Cl1 Ru1 2.4021(15) . ?
Cl2 Ru1 2.4012(15) . ?
Cl1A Ru1A 2.4045(13) . ?
Cl2A Ru1A 2.4008(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C9 103.7(5) . . ?
C2 C1 Ru1 123.2(4) . . ?
C9 C1 Ru1 133.1(4) . . ?
C1 C2 H2 124.1 . . ?
C3 C2 C1 111.8(6) . . ?
C3 C2 H2 124.1 . . ?
C2 C3 C4 108.3(5) . . ?
C2 C3 C10 124.5(6) . . ?
C4 C3 C10 127.1(5) . . ?
C5 C4 C3 132.3(6) . . ?
C5 C4 C9 118.5(6) . . ?
C9 C4 C3 109.2(5) . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.2(6) . . ?
C6 C5 H5 119.4 . . ?
C5 C6 H6 120.3 . . ?
C7 C6 C5 119.4(6) . . ?
C7 C6 H6 120.3 . . ?
C6 C7 H7 119.9 . . ?
C6 C7 C8 120.3(7) . . ?
C8 C7 H7 119.9 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 119.9(6) . . ?
C9 C8 H8 120.0 . . ?
C4 C9 C1 106.9(6) . . ?
C8 C9 C1 132.4(6) . . ?
C8 C9 C4 120.7(6) . . ?
C11 C10 C3 120.3(5) . . ?
C15 C10 C3 122.5(6) . . ?
C15 C10 C11 117.2(6) . . ?
C10 C11 H11 119.2 . . ?
C12 C11 C10 121.7(6) . . ?
C12 C11 H11 119.2 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.1(7) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 120.8 . . ?
C12 C13 C14 118.4(6) . . ?
C14 C13 H13 120.8 . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.6(6) . . ?
C15 C14 H14 119.7 . . ?
C10 C15 H15 119.0 . . ?
C14 C15 C10 122.1(7) . . ?
C14 C15 H15 119.0 . . ?
N1 C16 Ru1 131.0(4) . . ?
N2 C16 N1 109.0(5) . . ?
N2 C16 Ru1 119.8(4) . . ?
H17C C17 H17D 109.2 . . ?
C18 C17 H17C 111.3 . . ?
C18 C17 H17D 111.3 . . ?
N2 C17 H17C 111.3 . . ?
N2 C17 H17D 111.3 . . ?
N2 C17 C18 102.1(5) . . ?
C17 C18 H18C 111.1 . . ?
C17 C18 H18D 111.1 . . ?
H18C C18 H18D 109.0 . . ?
N1 C18 C17 103.4(5) . . ?
N1 C18 H18C 111.1 . . ?
N1 C18 H18D 111.1 . . ?
C20 C19 C24 122.2(5) . . ?
C20 C19 N1 118.5(6) . . ?
C24 C19 N1 119.1(6) . . ?
C19 C20 C21 116.8(6) . . ?
C19 C20 C26 121.4(5) . . ?
C21 C20 C26 121.7(6) . . ?
C20 C21 H21 118.9 . . ?
C22 C21 C20 122.1(6) . . ?
C22 C21 H21 118.9 . . ?
C21 C22 C27 118.5(6) . . ?
C23 C22 C21 119.3(5) . . ?
C23 C22 C27 122.2(6) . . ?
C22 C23 H23 119.2 . . ?
C22 C23 C24 121.6(6) . . ?
C24 C23 H23 119.2 . . ?
C19 C24 C25 121.1(5) . . ?
C23 C24 C19 118.0(6) . . ?
C23 C24 C25 120.9(6) . . ?
C24 C25 H25D 109.5 . . ?
C24 C25 H25E 109.5 . . ?
C24 C25 H25F 109.5 . . ?
H25D C25 H25E 109.5 . . ?
H25D C25 H25F 109.5 . . ?
H25E C25 H25F 109.5 . . ?
C20 C26 H26D 109.5 . . ?
C20 C26 H26E 109.5 . . ?
C20 C26 H26F 109.5 . . ?
H26D C26 H26E 109.5 . . ?
H26D C26 H26F 109.5 . . ?
H26E C26 H26F 109.5 . . ?
C22 C27 H27D 109.5 . . ?
C22 C27 H27E 109.5 . . ?
C22 C27 H27F 109.5 . . ?
H27D C27 H27E 109.5 . . ?
H27D C27 H27F 109.5 . . ?
H27E C27 H27F 109.5 . . ?
H28C C28 H28D 107.7 . . ?
C29 C28 H28C 108.8 . . ?
C29 C28 H28D 108.8 . . ?
N2 C28 H28C 108.8 . . ?
N2 C28 H28D 108.8 . . ?
N2 C28 C29 113.7(5) . . ?
C28 C29 H29C 108.8 . . ?
C28 C29 H29D 108.8 . . ?
C28 C29 C30 114.0(6) . . ?
H29C C29 H29D 107.6 . . ?
C30 C29 H29C 108.8 . . ?
C30 C29 H29D 108.8 . . ?
C29 C30 H30C 107.7 . . ?
C29 C30 H30D 107.7 . . ?
C29 C30 C31 118.4(7) . . ?
H30C C30 H30D 107.1 . . ?
C31 C30 H30C 107.7 . . ?
C31 C30 H30D 107.7 . . ?
C30 C31 H31E 108.9 . . ?
C30 C31 H31F 108.9 . . ?
C30 C31 C32 113.3(7) . . ?
H31E C31 H31F 107.7 . . ?
C32 C31 H31E 108.9 . . ?
C32 C31 H31F 108.9 . . ?
C31 C32 H32E 107.7 . . ?
C31 C32 H32F 107.7 . . ?
H32E C32 H32F 107.1 . . ?
C33 C32 C31 118.3(10) . . ?
C33 C32 H32E 107.7 . . ?
C33 C32 H32F 107.7 . . ?
C32 C33 H33E 108.9 . . ?
C32 C33 H33F 108.9 . . ?
C32 C33 C34 113.5(9) . . ?
H33E C33 H33F 107.7 . . ?
C34 C33 H33E 108.9 . . ?
C34 C33 H33F 108.9 . . ?
C33 C34 H34E 109.3 . . ?
C33 C34 H34F 109.3 . . ?
C33 C34 C35 111.7(9) . . ?
H34E C34 H34F 107.9 . . ?
C35 C34 H34E 109.3 . . ?
C35 C34 H34F 109.3 . . ?
C34 C35 H35G 109.5 . . ?
C34 C35 H35H 109.5 . . ?
C34 C35 H35I 109.5 . . ?
H35G C35 H35H 109.5 . . ?
H35G C35 H35I 109.5 . . ?
H35H C35 H35I 109.5 . . ?
C37 C36 H36 106.9 . . ?
C37 C36 P1 112.9(4) . . ?
C41 C36 H36 106.9 . . ?
C41 C36 C37 110.3(5) . . ?
C41 C36 P1 112.6(4) . . ?
P1 C36 H36 106.9 . . ?
C36 C37 H37C 109.9 . . ?
C36 C37 H37D 109.9 . . ?
C36 C37 C38 109.1(5) . . ?
H37C C37 H37D 108.3 . . ?
C38 C37 H37C 109.9 . . ?
C38 C37 H37D 109.9 . . ?
C37 C38 H38C 109.5 . . ?
C37 C38 H38D 109.5 . . ?
H38C C38 H38D 108.1 . . ?
C39 C38 C37 110.7(5) . . ?
C39 C38 H38C 109.5 . . ?
C39 C38 H38D 109.5 . . ?
C38 C39 H39C 109.6 . . ?
C38 C39 H39D 109.6 . . ?
H39C C39 H39D 108.1 . . ?
C40 C39 C38 110.2(5) . . ?
C40 C39 H39C 109.6 . . ?
C40 C39 H39D 109.6 . . ?
C39 C40 H40C 109.1 . . ?
C39 C40 H40D 109.1 . . ?
C39 C40 C41 112.6(5) . . ?
H40C C40 H40D 107.8 . . ?
C41 C40 H40C 109.1 . . ?
C41 C40 H40D 109.1 . . ?
C36 C41 C40 110.5(5) . . ?
C36 C41 H41C 109.5 . . ?
C36 C41 H41D 109.5 . . ?
C40 C41 H41C 109.5 . . ?
C40 C41 H41D 109.5 . . ?
H41C C41 H41D 108.1 . . ?
C43 C42 H42 105.6 . . ?
C43 C42 P1 116.0(4) . . ?
C47 C42 H42 105.6 . . ?
C47 C42 C43 108.6(5) . . ?
C47 C42 P1 114.6(4) . . ?
P1 C42 H42 105.6 . . ?
C42 C43 H43C 109.5 . . ?
C42 C43 H43D 109.5 . . ?
H43C C43 H43D 108.1 . . ?
C44 C43 C42 110.7(5) . . ?
C44 C43 H43C 109.5 . . ?
C44 C43 H43D 109.5 . . ?
C43 C44 H44C 109.5 . . ?
C43 C44 H44D 109.5 . . ?
C43 C44 C45 110.6(5) . . ?
H44C C44 H44D 108.1 . . ?
C45 C44 H44C 109.5 . . ?
C45 C44 H44D 109.5 . . ?
C44 C45 H45C 109.5 . . ?
C44 C45 H45D 109.5 . . ?
H45C C45 H45D 108.0 . . ?
C46 C45 C44 110.9(5) . . ?
C46 C45 H45C 109.5 . . ?
C46 C45 H45D 109.5 . . ?
C45 C46 H46C 109.3 . . ?
C45 C46 H46D 109.3 . . ?
C45 C46 C47 111.4(5) . . ?
H46C C46 H46D 108.0 . . ?
C47 C46 H46C 109.3 . . ?
C47 C46 H46D 109.3 . . ?
C42 C47 C46 111.6(5) . . ?
C42 C47 H47C 109.3 . . ?
C42 C47 H47D 109.3 . . ?
C46 C47 H47C 109.3 . . ?
C46 C47 H47D 109.3 . . ?
H47C C47 H47D 108.0 . . ?
C49 C48 H48 104.6 . . ?
C49 C48 C53 107.5(5) . . ?
C49 C48 P1 113.7(4) . . ?
C53 C48 H48 104.6 . . ?
C53 C48 P1 120.4(4) . . ?
P1 C48 H48 104.6 . . ?
C48 C49 H49C 109.9 . . ?
C48 C49 H49D 109.9 . . ?
H49C C49 H49D 108.3 . . ?
C50 C49 C48 108.9(5) . . ?
C50 C49 H49C 109.9 . . ?
C50 C49 H49D 109.9 . . ?
C49 C50 H50C 109.5 . . ?
C49 C50 H50D 109.5 . . ?
C49 C50 C51 110.5(5) . . ?
H50C C50 H50D 108.1 . . ?
C51 C50 H50C 109.5 . . ?
C51 C50 H50D 109.5 . . ?
C50 C51 H51C 109.3 . . ?
C50 C51 H51D 109.3 . . ?
C50 C51 C52 111.5(5) . . ?
H51C C51 H51D 108.0 . . ?
C52 C51 H51C 109.3 . . ?
C52 C51 H51D 109.3 . . ?
C51 C52 H52C 109.5 . . ?
C51 C52 H52D 109.5 . . ?
H52C C52 H52D 108.1 . . ?
C53 C52 C51 110.9(5) . . ?
C53 C52 H52C 109.5 . . ?
C53 C52 H52D 109.5 . . ?
C48 C53 H53C 109.6 . . ?
C48 C53 H53D 109.6 . . ?
C52 C53 C48 110.3(5) . . ?
C52 C53 H53C 109.6 . . ?
C52 C53 H53D 109.6 . . ?
H53C C53 H53D 108.1 . . ?
C2A C1A C9A 103.6(5) . . ?
C2A C1A Ru1A 134.0(4) . . ?
C9A C1A Ru1A 122.3(4) . . ?
C3A C2A C1A 131.0(6) . . ?
C3A C2A C7A 119.9(7) . . ?
C7A C2A C1A 109.0(5) . . ?
C2A C3A H3A 121.0 . . ?
C2A C3A C4A 118.1(7) . . ?
C4A C3A H3A 121.0 . . ?
C3A C4A H4A 119.1 . . ?
C5A C4A C3A 121.8(7) . . ?
C5A C4A H4A 119.1 . . ?
C4A C5A H5A 120.2 . . ?
C4A C5A C6A 119.7(7) . . ?
C6A C5A H5A 120.2 . . ?
C5A C6A H6A 120.7 . . ?
C7A C6A C5A 118.5(7) . . ?
C7A C6A H6A 120.7 . . ?
C2A C7A C8A 108.1(6) . . ?
C6A C7A C2A 121.8(6) . . ?
C6A C7A C8A 129.8(6) . . ?
C7A C8A C10A 126.3(6) . . ?
C9A C8A C7A 108.9(5) . . ?
C9A C8A C10A 124.7(6) . . ?
C1A C9A H9A 124.9 . . ?
C8A C9A C1A 110.3(6) . . ?
C8A C9A H9A 124.9 . . ?
C11A C10A C8A 122.7(6) . . ?
C11A C10A C15A 119.1(6) . . ?
C15A C10A C8A 118.2(6) . . ?
C10A C11A H11A 119.8 . . ?
C10A C11A C12A 120.4(7) . . ?
C12A C11A H11A 119.8 . . ?
C11A C12A H12A 119.8 . . ?
C13A C12A C11A 120.4(7) . . ?
C13A C12A H12A 119.8 . . ?
C12A C13A H13A 119.9 . . ?
C12A C13A C14A 120.3(6) . . ?
C14A C13A H13A 119.9 . . ?
C13A C14A H14A 120.5 . . ?
C15A C14A C13A 119.0(7) . . ?
C15A C14A H14A 120.5 . . ?
C10A C15A H15A 119.6 . . ?
C14A C15A C10A 120.8(6) . . ?
C14A C15A H15A 119.6 . . ?
N1A C16A Ru1A 133.1(5) . . ?
N2A C16A N1A 108.1(5) . . ?
N2A C16A Ru1A 118.7(4) . . ?
H17A C17A H17B 109.1 . . ?
C18A C17A H17A 111.2 . . ?
C18A C17A H17B 111.2 . . ?
N2A C17A H17A 111.2 . . ?
N2A C17A H17B 111.2 . . ?
N2A C17A C18A 102.8(6) . . ?
C17A C18A H18A 111.0 . . ?
C17A C18A H18B 111.0 . . ?
H18A C18A H18B 109.0 . . ?
N1A C18A C17A 103.7(6) . . ?
N1A C18A H18A 111.0 . . ?
N1A C18A H18B 111.0 . . ?
C20A C19A N1A 119.2(6) . . ?
C24A C19A C20A 120.2(7) . . ?
C24A C19A N1A 120.5(5) . . ?
C19A C20A C26A 119.9(6) . . ?
C21A C20A C19A 118.9(6) . . ?
C21A C20A C26A 121.2(6) . . ?
C20A C21A H21A 118.7 . . ?
C22A C21A C20A 122.6(6) . . ?
C22A C21A H21A 118.7 . . ?
C21A C22A C23A 116.8(6) . . ?
C21A C22A C27A 122.2(6) . . ?
C23A C22A C27A 121.0(6) . . ?
C22A C23A H23A 118.6 . . ?
C24A C23A C22A 122.8(6) . . ?
C24A C23A H23A 118.6 . . ?
C19A C24A C25A 120.5(6) . . ?
C23A C24A C19A 118.7(6) . . ?
C23A C24A C25A 120.8(6) . . ?
C24A C25A H25A 109.5 . . ?
C24A C25A H25B 109.5 . . ?
C24A C25A H25C 109.5 . . ?
H25A C25A H25B 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
C20A C26A H26A 109.5 . . ?
C20A C26A H26B 109.5 . . ?
C20A C26A H26C 109.5 . . ?
H26A C26A H26B 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C22A C27A H27A 109.5 . . ?
C22A C27A H27B 109.5 . . ?
C22A C27A H27C 109.5 . . ?
H27A C27A H27B 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
H28A C28A H28B 107.6 . . ?
C29A C28A H28A 108.6 . . ?
C29A C28A H28B 108.6 . . ?
N2A C28A H28A 108.6 . . ?
N2A C28A H28B 108.6 . . ?
N2A C28A C29A 114.6(5) . . ?
C28A C29A H29A 108.1 . . ?
C28A C29A H29B 108.1 . . ?
H29A C29A H29B 107.3 . . ?
C30A C29A C28A 116.6(5) . . ?
C30A C29A H29A 108.1 . . ?
C30A C29A H29B 108.1 . . ?
C29A C30A H30A 108.5 . . ?
C29A C30A H30B 108.5 . . ?
C29A C30A C31A 115.2(6) . . ?
H30A C30A H30B 107.5 . . ?
C31A C30A H30A 108.5 . . ?
C31A C30A H30B 108.5 . . ?
C30A C31A H31A 108.6 . . ?
C30A C31A H31B 108.6 . . ?
C30A C31A H31C 108.0 . . ?
C30A C31A H31D 108.0 . . ?
C30A C31A C32A 114.8(8) . . ?
H31A C31A H31B 107.5 . . ?
H31C C31A H31D 107.2 . . ?
C32A C31A H31A 108.6 . . ?
C32A C31A H31B 108.6 . . ?
C32B C31A C30A 117.3(14) . . ?
C32B C31A H31C 108.0 . . ?
C32B C31A H31D 108.0 . . ?
C31A C32A H32A 107.8 . . ?
C31A C32A H32B 107.8 . . ?
H32A C32A H32B 107.1 . . ?
C33A C32A C31A 118.1(10) . . ?
C33A C32A H32A 107.8 . . ?
C33A C32A H32B 107.8 . . ?
C32A C33A H33A 108.6 . . ?
C32A C33A H33B 108.6 . . ?
C32A C33A C34A 114.5(11) . . ?
H33A C33A H33B 107.6 . . ?
C34A C33A H33A 108.6 . . ?
C34A C33A H33B 108.6 . . ?
C33A C34A H34A 108.7 . . ?
C33A C34A H34B 108.7 . . ?
H34A C34A H34B 107.6 . . ?
C35A C34A C33A 114.2(11) . . ?
C35A C34A H34A 108.7 . . ?
C35A C34A H34B 108.7 . . ?
C31A C32B H32C 110.7 . . ?
C31A C32B H32D 110.7 . . ?
H32C C32B H32D 108.8 . . ?
C33B C32B C31A 105.4(17) . . ?
C33B C32B H32C 110.7 . . ?
C33B C32B H32D 110.7 . . ?
C32B C33B H33C 109.6 . . ?
C32B C33B H33D 109.6 . . ?
C32B C33B C34B 110.3(19) . . ?
H33C C33B H33D 108.1 . . ?
C34B C33B H33C 109.6 . . ?
C34B C33B H33D 109.6 . . ?
C33B C34B H34C 112.3 . . ?
C33B C34B H34D 112.3 . . ?
C33B C34B C35A 97.4(16) . . ?
H34C C34B H34D 109.9 . . ?
C35A C34B H34C 112.3 . . ?
C35A C34B H34D 112.3 . . ?
C34A C35A H35A 109.5 . . ?
C34A C35A H35B 109.5 . . ?
C34A C35A H35C 109.5 . . ?
C34B C35A H35D 109.5 . . ?
C34B C35A H35E 109.5 . . ?
C34B C35A H35F 109.5 . . ?
H35A C35A H35B 109.5 . . ?
H35A C35A H35C 109.5 . . ?
H35B C35A H35C 109.5 . . ?
H35D C35A H35E 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?
C37A C36A H36A 105.0 . . ?
C37A C36A P1A 119.6(4) . . ?
C41A C36A H36A 105.0 . . ?
C41A C36A C37A 108.6(5) . . ?
C41A C36A P1A 112.4(4) . . ?
P1A C36A H36A 105.0 . . ?
C36A C37A H37A 109.9 . . ?
C36A C37A H37B 109.9 . . ?
H37A C37A H37B 108.3 . . ?
C38A C37A C36A 108.9(5) . . ?
C38A C37A H37A 109.9 . . ?
C38A C37A H37B 109.9 . . ?
C37A C38A H38A 109.4 . . ?
C37A C38A H38B 109.4 . . ?
H38A C38A H38B 108.0 . . ?
C39A C38A C37A 111.2(5) . . ?
C39A C38A H38A 109.4 . . ?
C39A C38A H38B 109.4 . . ?
C38A C39A H39A 109.6 . . ?
C38A C39A H39B 109.6 . . ?
C38A C39A C40A 110.3(5) . . ?
H39A C39A H39B 108.1 . . ?
C40A C39A H39A 109.6 . . ?
C40A C39A H39B 109.6 . . ?
C39A C40A H40A 109.5 . . ?
C39A C40A H40B 109.5 . . ?
H40A C40A H40B 108.1 . . ?
C41A C40A C39A 110.8(5) . . ?
C41A C40A H40A 109.5 . . ?
C41A C40A H40B 109.5 . . ?
C36A C41A H41A 109.9 . . ?
C36A C41A H41B 109.9 . . ?
C40A C41A C36A 108.9(5) . . ?
C40A C41A H41A 109.9 . . ?
C40A C41A H41B 109.9 . . ?
H41A C41A H41B 108.3 . . ?
C43A C42A H42A 107.1 . . ?
C43A C42A P1A 111.7(4) . . ?
C47A C42A H42A 107.1 . . ?
C47A C42A C43A 110.6(5) . . ?
C47A C42A P1A 113.0(4) . . ?
P1A C42A H42A 107.1 . . ?
C42A C43A H43A 109.7 . . ?
C42A C43A H43B 109.7 . . ?
H43A C43A H43B 108.2 . . ?
C44A C43A C42A 109.9(6) . . ?
C44A C43A H43A 109.7 . . ?
C44A C43A H43B 109.7 . . ?
C43A C44A H44A 109.3 . . ?
C43A C44A H44B 109.3 . . ?
H44A C44A H44B 108.0 . . ?
C45A C44A C43A 111.5(5) . . ?
C45A C44A H44A 109.3 . . ?
C45A C44A H44B 109.3 . . ?
C44A C45A H45A 109.5 . . ?
C44A C45A H45B 109.5 . . ?
C44A C45A C46A 110.8(6) . . ?
H45A C45A H45B 108.1 . . ?
C46A C45A H45A 109.5 . . ?
C46A C45A H45B 109.5 . . ?
C45A C46A H46A 109.0 . . ?
C45A C46A H46B 109.0 . . ?
C45A C46A C47A 112.8(6) . . ?
H46A C46A H46B 107.8 . . ?
C47A C46A H46A 109.0 . . ?
C47A C46A H46B 109.0 . . ?
C42A C47A C46A 110.9(4) . . ?
C42A C47A H47A 109.5 . . ?
C42A C47A H47B 109.5 . . ?
C46A C47A H47A 109.5 . . ?
C46A C47A H47B 109.5 . . ?
H47A C47A H47B 108.1 . . ?
C49A C48A H48A 105.3 . . ?
C49A C48A C53A 109.3(5) . . ?
C49A C48A P1A 115.3(4) . . ?
C53A C48A H48A 105.3 . . ?
C53A C48A P1A 115.4(4) . . ?
P1A C48A H48A 105.3 . . ?
C48A C49A H49A 109.5 . . ?
C48A C49A H49B 109.5 . . ?
H49A C49A H49B 108.1 . . ?
C50A C49A C48A 110.7(5) . . ?
C50A C49A H49A 109.5 . . ?
C50A C49A H49B 109.5 . . ?
C49A C50A H50A 109.2 . . ?
C49A C50A H50B 109.2 . . ?
H50A C50A H50B 107.9 . . ?
C51A C50A C49A 111.9(5) . . ?
C51A C50A H50A 109.2 . . ?
C51A C50A H50B 109.2 . . ?
C50A C51A H51A 109.6 . . ?
C50A C51A H51B 109.6 . . ?
C50A C51A C52A 110.3(5) . . ?
H51A C51A H51B 108.1 . . ?
C52A C51A H51A 109.6 . . ?
C52A C51A H51B 109.6 . . ?
C51A C52A H52A 109.3 . . ?
C51A C52A H52B 109.3 . . ?
H52A C52A H52B 107.9 . . ?
C53A C52A C51A 111.7(5) . . ?
C53A C52A H52A 109.3 . . ?
C53A C52A H52B 109.3 . . ?
C48A C53A H53A 109.3 . . ?
C48A C53A H53B 109.3 . . ?
C52A C53A C48A 111.6(5) . . ?
C52A C53A H53A 109.3 . . ?
C52A C53A H53B 109.3 . . ?
H53A C53A H53B 108.0 . . ?
C16 N1 C18 111.1(5) . . ?
C16 N1 C19 129.8(5) . . ?
C19 N1 C18 117.8(4) . . ?
C16 N2 C17 113.5(5) . . ?
C16 N2 C28 125.2(5) . . ?
C28 N2 C17 120.4(5) . . ?
C16A N1A C18A 112.4(6) . . ?
C16A N1A C19A 128.1(5) . . ?
C19A N1A C18A 119.3(5) . . ?
C16A N2A C17A 112.7(6) . . ?
C16A N2A C28A 126.3(5) . . ?
C28A N2A C17A 120.9(6) . . ?
C36 P1 Ru1 112.63(18) . . ?
C42 P1 C36 100.6(3) . . ?
C42 P1 Ru1 116.13(17) . . ?
C48 P1 C36 103.2(2) . . ?
C48 P1 C42 111.3(3) . . ?
C48 P1 Ru1 111.72(18) . . ?
C36A P1A C42A 103.3(3) . . ?
C36A P1A Ru1A 111.57(19) . . ?
C42A P1A Ru1A 111.7(2) . . ?
C48A P1A C36A 111.0(3) . . ?
C48A P1A C42A 101.1(3) . . ?
C48A P1A Ru1A 116.86(17) . . ?
C1 Ru1 C16 99.7(2) . . ?
C1 Ru1 P1 99.56(17) . . ?
C1 Ru1 Cl1 102.57(19) . . ?
C1 Ru1 Cl2 97.28(19) . . ?
C16 Ru1 P1 160.74(14) . . ?
C16 Ru1 Cl1 84.98(18) . . ?
C16 Ru1 Cl2 89.61(18) . . ?
Cl1 Ru1 P1 90.15(5) . . ?
Cl2 Ru1 P1 88.67(5) . . ?
Cl2 Ru1 Cl1 160.03(5) . . ?
C1A Ru1A C16A 99.7(3) . . ?
C1A Ru1A P1A 99.24(17) . . ?
C1A Ru1A Cl1A 97.43(18) . . ?
C1A Ru1A Cl2A 102.30(18) . . ?
C16A Ru1A P1A 161.09(19) . . ?
C16A Ru1A Cl1A 89.77(16) . . ?
C16A Ru1A Cl2A 85.23(15) . . ?
Cl1A Ru1A P1A 88.52(5) . . ?
Cl2A Ru1A P1A 90.04(5) . . ?
Cl2A Ru1A Cl1A 160.19(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 0.4(6) . . . . ?
C1 C2 C3 C10 180.0(5) . . . . ?
C2 C1 C9 C4 -2.1(6) . . . . ?
C2 C1 C9 C8 -179.3(6) . . . . ?
C2 C1 Ru1 C16 -91.7(5) . . . . ?
C2 C1 Ru1 P1 89.0(4) . . . . ?
C2 C1 Ru1 Cl1 -178.7(4) . . . . ?
C2 C1 Ru1 Cl2 -0.9(5) . . . . ?
C2 C3 C4 C5 176.1(6) . . . . ?
C2 C3 C4 C9 -1.8(6) . . . . ?
C2 C3 C10 C11 -33.1(9) . . . . ?
C2 C3 C10 C15 145.4(6) . . . . ?
C3 C4 C5 C6 179.7(6) . . . . ?
C3 C4 C9 C1 2.4(6) . . . . ?
C3 C4 C9 C8 -180.0(5) . . . . ?
C3 C10 C11 C12 178.4(7) . . . . ?
C3 C10 C15 C14 -178.9(7) . . . . ?
C4 C3 C10 C11 146.4(6) . . . . ?
C4 C3 C10 C15 -35.1(9) . . . . ?
C4 C5 C6 C7 1.0(9) . . . . ?
C5 C4 C9 C1 -175.8(5) . . . . ?
C5 C4 C9 C8 1.7(8) . . . . ?
C5 C6 C7 C8 1.3(9) . . . . ?
C6 C7 C8 C9 -2.0(9) . . . . ?
C7 C8 C9 C1 177.3(6) . . . . ?
C7 C8 C9 C4 0.5(9) . . . . ?
C9 C1 C2 C3 1.1(6) . . . . ?
C9 C1 Ru1 C16 88.7(6) . . . . ?
C9 C1 Ru1 P1 -90.6(5) . . . . ?
C9 C1 Ru1 Cl1 1.8(6) . . . . ?
C9 C1 Ru1 Cl2 179.6(5) . . . . ?
C9 C4 C5 C6 -2.5(9) . . . . ?
C10 C3 C4 C5 -3.5(10) . . . . ?
C10 C3 C4 C9 178.6(5) . . . . ?
C10 C11 C12 C13 -0.1(12) . . . . ?
C11 C10 C15 C14 -0.3(11) . . . . ?
C11 C12 C13 C14 0.7(13) . . . . ?
C12 C13 C14 C15 -1.2(13) . . . . ?
C13 C14 C15 C10 1.0(13) . . . . ?
C15 C10 C11 C12 -0.2(11) . . . . ?
C17 C18 N1 C16 7.8(9) . . . . ?
C17 C18 N1 C19 176.4(6) . . . . ?
C18 C17 N2 C16 6.6(9) . . . . ?
C18 C17 N2 C28 176.8(6) . . . . ?
C19 C20 C21 C22 0.8(8) . . . . ?
C20 C19 C24 C23 1.8(9) . . . . ?
C20 C19 C24 C25 -178.4(6) . . . . ?
C20 C19 N1 C16 -107.2(8) . . . . ?
C20 C19 N1 C18 86.7(8) . . . . ?
C20 C21 C22 C23 0.2(9) . . . . ?
C20 C21 C22 C27 -178.4(5) . . . . ?
C21 C22 C23 C24 -0.3(9) . . . . ?
C22 C23 C24 C19 -0.7(9) . . . . ?
C22 C23 C24 C25 179.5(6) . . . . ?
C24 C19 C20 C21 -1.9(8) . . . . ?
C24 C19 C20 C26 179.5(6) . . . . ?
C24 C19 N1 C16 78.0(9) . . . . ?
C24 C19 N1 C18 -88.1(8) . . . . ?
C26 C20 C21 C22 179.5(6) . . . . ?
C27 C22 C23 C24 178.3(5) . . . . ?
C28 C29 C30 C31 174.6(7) . . . . ?
C29 C28 N2 C16 -132.2(7) . . . . ?
C29 C28 N2 C17 58.8(9) . . . . ?
C29 C30 C31 C32 176.5(8) . . . . ?
C30 C31 C32 C33 168.7(9) . . . . ?
C31 C32 C33 C34 -179.7(9) . . . . ?
C32 C33 C34 C35 178.2(9) . . . . ?
C36 C37 C38 C39 -60.1(7) . . . . ?
C37 C36 C41 C40 -56.6(6) . . . . ?
C37 C36 P1 C42 171.7(4) . . . . ?
C37 C36 P1 C48 56.7(5) . . . . ?
C37 C36 P1 Ru1 -64.0(4) . . . . ?
C37 C38 C39 C40 57.4(6) . . . . ?
C38 C39 C40 C41 -54.8(7) . . . . ?
C39 C40 C41 C36 54.6(7) . . . . ?
C41 C36 C37 C38 59.4(6) . . . . ?
C41 C36 P1 C42 -62.5(5) . . . . ?
C41 C36 P1 C48 -177.6(4) . . . . ?
C41 C36 P1 Ru1 61.8(4) . . . . ?
C42 C43 C44 C45 58.7(8) . . . . ?
C43 C42 C47 C46 57.6(7) . . . . ?
C43 C42 P1 C36 -55.4(5) . . . . ?
C43 C42 P1 C48 53.4(5) . . . . ?
C43 C42 P1 Ru1 -177.3(4) . . . . ?
C43 C44 C45 C46 -56.0(8) . . . . ?
C44 C45 C46 C47 54.5(7) . . . . ?
C45 C46 C47 C42 -56.4(7) . . . . ?
C47 C42 C43 C44 -59.0(7) . . . . ?
C47 C42 P1 C36 176.8(4) . . . . ?
C47 C42 P1 C48 -74.4(5) . . . . ?
C47 C42 P1 Ru1 54.9(5) . . . . ?
C48 C49 C50 C51 61.5(6) . . . . ?
C49 C48 C53 C52 61.4(6) . . . . ?
C49 C48 P1 C36 170.2(4) . . . . ?
C49 C48 P1 C42 63.1(4) . . . . ?
C49 C48 P1 Ru1 -68.5(4) . . . . ?
C49 C50 C51 C52 -55.7(7) . . . . ?
C50 C51 C52 C53 52.7(7) . . . . ?
C51 C52 C53 C48 -56.2(7) . . . . ?
C53 C48 C49 C50 -63.9(6) . . . . ?
C53 C48 P1 C36 40.6(5) . . . . ?
C53 C48 P1 C42 -66.5(5) . . . . ?
C53 C48 P1 Ru1 161.8(4) . . . . ?
C1A C2A C3A C4A 178.1(6) . . . . ?
C1A C2A C7A C6A -175.2(6) . . . . ?
C1A C2A C7A C8A -0.2(7) . . . . ?
C2A C1A C9A C8A 1.7(6) . . . . ?
C2A C1A Ru1A C16A 91.0(6) . . . . ?
C2A C1A Ru1A P1A -88.2(6) . . . . ?
C2A C1A Ru1A Cl1A -177.9(5) . . . . ?
C2A C1A Ru1A Cl2A 3.8(6) . . . . ?
C2A C3A C4A C5A -2.5(10) . . . . ?
C2A C7A C8A C9A 1.3(7) . . . . ?
C2A C7A C8A C10A 179.3(6) . . . . ?
C3A C2A C7A C6A 4.1(9) . . . . ?
C3A C2A C7A C8A 179.1(5) . . . . ?
C3A C4A C5A C6A 3.0(11) . . . . ?
C4A C5A C6A C7A 0.0(10) . . . . ?
C5A C6A C7A C2A -3.6(10) . . . . ?
C5A C6A C7A C8A -177.4(6) . . . . ?
C6A C7A C8A C9A 175.9(6) . . . . ?
C6A C7A C8A C10A -6.2(10) . . . . ?
C7A C2A C3A C4A -1.1(9) . . . . ?
C7A C8A C9A C1A -1.9(6) . . . . ?
C7A C8A C10A C11A -33.9(10) . . . . ?
C7A C8A C10A C15A 147.5(6) . . . . ?
C8A C10A C11A C12A -177.0(7) . . . . ?
C8A C10A C15A C14A 179.0(6) . . . . ?
C9A C1A C2A C3A 179.9(6) . . . . ?
C9A C1A C2A C7A -0.9(6) . . . . ?
C9A C1A Ru1A C16A -92.7(5) . . . . ?
C9A C1A Ru1A P1A 88.1(4) . . . . ?
C9A C1A Ru1A Cl1A -1.6(5) . . . . ?
C9A C1A Ru1A Cl2A -179.8(4) . . . . ?
C9A C8A C10A C11A 143.8(7) . . . . ?
C9A C8A C10A C15A -34.8(9) . . . . ?
C10A C8A C9A C1A -179.9(5) . . . . ?
C10A C11A C12A C13A -2.3(12) . . . . ?
C11A C10A C15A C14A 0.3(10) . . . . ?
C11A C12A C13A C14A 1.0(12) . . . . ?
C12A C13A C14A C15A 0.9(11) . . . . ?
C13A C14A C15A C10A -1.6(10) . . . . ?
C15A C10A C11A C12A 1.7(11) . . . . ?
C17A C18A N1A C16A -4.3(7) . . . . ?
C17A C18A N1A C19A 170.4(5) . . . . ?
C18A C17A N2A C16A -4.4(7) . . . . ?
C18A C17A N2A C28A 172.6(6) . . . . ?
C19A C20A C21A C22A -1.4(9) . . . . ?
C20A C19A C24A C23A -1.0(8) . . . . ?
C20A C19A C24A C25A 179.0(5) . . . . ?
C20A C19A N1A C16A 79.9(7) . . . . ?
C20A C19A N1A C18A -93.9(7) . . . . ?
C20A C21A C22A C23A -0.3(9) . . . . ?
C20A C21A C22A C27A 178.2(6) . . . . ?
C21A C22A C23A C24A 1.4(9) . . . . ?
C22A C23A C24A C19A -0.7(9) . . . . ?
C22A C23A C24A C25A 179.2(6) . . . . ?
C24A C19A C20A C21A 2.0(8) . . . . ?
C24A C19A C20A C26A -179.8(5) . . . . ?
C24A C19A N1A C16A -103.4(7) . . . . ?
C24A C19A N1A C18A 82.8(7) . . . . ?
C26A C20A C21A C22A -179.6(5) . . . . ?
C27A C22A C23A C24A -177.1(6) . . . . ?
C28A C29A C30A C31A -178.6(7) . . . . ?
C29A C28A N2A C16A -117.1(7) . . . . ?
C29A C28A N2A C17A 66.4(8) . . . . ?
C29A C30A C31A C32A 164.0(8) . . . . ?
C29A C30A C31A C32B -158.6(13) . . . . ?
C30A C31A C32A C33A 54.6(15) . . . . ?
C30A C31A C32B C33B -73(3) . . . . ?
C31A C32A C33A C34A 173.6(10) . . . . ?
C31A C32B C33B C34B -164(2) . . . . ?
C32A C31A C32B C33B 21.7(16) . . . . ?
C32A C33A C34A C35A 70.2(17) . . . . ?
C33A C34A C35A C34B -81(3) . . . . ?
C32B C31A C32A C33A -48(2) . . . . ?
C32B C33B C34B C35A -165(3) . . . . ?
C33B C34B C35A C34A 97(3) . . . . ?
C36A C37A C38A C39A -58.0(7) . . . . ?
C37A C36A C41A C40A -62.1(6) . . . . ?
C37A C36A P1A C42A 38.3(6) . . . . ?
C37A C36A P1A C48A -69.3(6) . . . . ?
C37A C36A P1A Ru1A 158.5(4) . . . . ?
C37A C38A C39A C40A 56.1(8) . . . . ?
C38A C39A C40A C41A -57.5(8) . . . . ?
C39A C40A C41A C36A 60.7(7) . . . . ?
C41A C36A C37A C38A 60.4(7) . . . . ?
C41A C36A P1A C42A 167.4(4) . . . . ?
C41A C36A P1A C48A 59.8(5) . . . . ?
C41A C36A P1A Ru1A -72.4(4) . . . . ?
C42A C43A C44A C45A -57.5(8) . . . . ?
C43A C42A C47A C46A -56.4(7) . . . . ?
C43A C42A P1A C36A 60.6(5) . . . . ?
C43A C42A P1A C48A 175.5(4) . . . . ?
C43A C42A P1A Ru1A -59.4(4) . . . . ?
C43A C44A C45A C46A 55.0(8) . . . . ?
C44A C45A C46A C47A -53.5(7) . . . . ?
C45A C46A C47A C42A 54.5(7) . . . . ?
C47A C42A C43A C44A 58.0(6) . . . . ?
C47A C42A P1A C36A -173.9(4) . . . . ?
C47A C42A P1A C48A -59.0(5) . . . . ?
C47A C42A P1A Ru1A 66.0(4) . . . . ?
C48A C49A C50A C51A -57.2(7) . . . . ?
C49A C48A C53A C52A -57.3(7) . . . . ?
C49A C48A P1A C36A -75.7(5) . . . . ?
C49A C48A P1A C42A 175.2(4) . . . . ?
C49A C48A P1A Ru1A 53.7(5) . . . . ?
C49A C50A C51A C52A 54.9(7) . . . . ?
C50A C51A C52A C53A -54.4(8) . . . . ?
C51A C52A C53A C48A 56.6(8) . . . . ?
C53A C48A C49A C50A 57.1(6) . . . . ?
C53A C48A P1A C36A 53.2(5) . . . . ?
C53A C48A P1A C42A -55.9(5) . . . . ?
C53A C48A P1A Ru1A -177.4(4) . . . . ?
N1 C16 N2 C17 -1.9(8) . . . . ?
N1 C16 N2 C28 -171.5(6) . . . . ?
N1 C19 C20 C21 -176.5(5) . . . . ?
N1 C19 C20 C26 4.8(8) . . . . ?
N1 C19 C24 C23 176.4(5) . . . . ?
N1 C19 C24 C25 -3.8(8) . . . . ?
N2 C16 N1 C18 -4.0(8) . . . . ?
N2 C16 N1 C19 -170.8(6) . . . . ?
N2 C17 C18 N1 -8.1(8) . . . . ?
N2 C28 C29 C30 170.6(6) . . . . ?
N1A C16A N2A C17A 1.8(7) . . . . ?
N1A C16A N2A C28A -175.0(6) . . . . ?
N1A C19A C20A C21A 178.7(5) . . . . ?
N1A C19A C20A C26A -3.1(8) . . . . ?
N1A C19A C24A C23A -177.6(5) . . . . ?
N1A C19A C24A C25A 2.4(8) . . . . ?
N2A C16A N1A C18A 1.7(7) . . . . ?
N2A C16A N1A C19A -172.5(5) . . . . ?
N2A C17A C18A N1A 4.8(7) . . . . ?
N2A C28A C29A C30A -176.7(6) . . . . ?
P1 C36 C37 C38 -173.6(4) . . . . ?
P1 C36 C41 C40 176.2(4) . . . . ?
P1 C42 C43 C44 170.3(4) . . . . ?
P1 C42 C47 C46 -170.9(4) . . . . ?
P1 C48 C49 C50 160.3(4) . . . . ?
P1 C48 C53 C52 -166.3(4) . . . . ?
P1A C36A C37A C38A -168.8(5) . . . . ?
P1A C36A C41A C40A 163.3(4) . . . . ?
P1A C42A C43A C44A -175.3(4) . . . . ?
P1A C42A C47A C46A 177.6(4) . . . . ?
P1A C48A C49A C50A -171.0(4) . . . . ?
P1A C48A C53A C52A 170.9(5) . . . . ?
Ru1 C1 C2 C3 -178.6(4) . . . . ?
Ru1 C1 C9 C4 177.5(5) . . . . ?
Ru1 C1 C9 C8 0.3(10) . . . . ?
Ru1 C16 N1 C18 -178.9(5) . . . . ?
Ru1 C16 N1 C19 14.3(11) . . . . ?
Ru1 C16 N2 C17 173.7(5) . . . . ?
Ru1 C16 N2 C28 4.0(9) . . . . ?
Ru1A C1A C2A C3A -3.3(10) . . . . ?
Ru1A C1A C2A C7A 176.0(5) . . . . ?
Ru1A C1A C9A C8A -175.6(4) . . . . ?
Ru1A C16A N1A C18A -173.5(5) . . . . ?
Ru1A C16A N1A C19A 12.3(9) . . . . ?
Ru1A C16A N2A C17A 177.8(4) . . . . ?
Ru1A C16A N2A C28A 1.0(8) . . . . ?

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 -6 -5 0.0171 -8.9971 -6.0038 -5.0021 -0.2465 0.0198 0.9948
9 5 6 0.0311 8.9976 5.0043 6.0026 0.3578 -0.0851 -0.9467
8 6 2 0.0410 7.9969 6.0025 2.0011 0.0296 -0.0056 -0.9406
1 5 -11 0.0697 0.9969 4.9963 -11.0036 -0.9234 0.1528 -0.4175
-1 -5 11 0.0697 -0.9969 -4.9963 11.0036 0.9234 -0.1528 0.4175
-2 9 9 0.0229 -2.0046 8.9992 8.9979 0.1215 1.0407 0.0013
2 -9 -9 0.0229 2.0046 -8.9992 -8.9979 -0.1215 -1.0407 -0.0013
-2 3 14 0.0534 -2.0012 3.0020 14.0010 0.7243 0.6314 0.2767
7 2 -7 0.0551 6.9988 2.0008 -6.9996 -0.3908 -0.4294 -0.8296
-4 7 1 0.0350 -4.0039 6.9967 0.9963 -0.3493 0.8679 0.1517
-2 -11 -2 0.0427 -1.9941 -10.9986 -1.9972 0.3363 -0.8134 0.5432

_olex2_exptl_crystal_mounting_method 'mounted on a nylon loop'
_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_fv075
_database_code_depnum_ccdc_archive 'CCDC 1049431'
_audit_update_record             
;
2015-02-13 deposited with the CCDC.
2015-05-15 downloaded from the CCDC.
;
_audit_creation_date             2014-08-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.07.22 svn.r2960 for OlexSys, GUI svn.r4862)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C46 H61 Cl2 N2 P Ru'
_chemical_formula_sum            'C46 H61 Cl2 N2 P Ru'
_chemical_formula_weight         844.91
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ru2 C40 H80 Cl4 P2 N4 '
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'
P P 0.2955 0.4335 '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'
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      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                   9.8957(5)
_cell_length_b                   12.6238(6)
_cell_length_c                   17.6587(6)
_cell_angle_alpha                92.110(3)
_cell_angle_beta                 100.964(4)
_cell_angle_gamma                102.538(4)
_cell_volume                     2107.00(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7355
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      75.7880
_cell_measurement_theta_min      4.2510
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.782
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73072
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.2854
_exptl_crystal_size_mid          0.1437
_exptl_crystal_size_min          0.0598
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0630
_diffrn_reflns_av_unetI/netI     0.0657
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            24516
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.456
_diffrn_reflns_theta_min         3.599
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector_area_resol_mean 10.4839
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -97.00  -38.00   1.0000    2.4700
omega____ theta____ kappa____ phi______ frames
    -      -41.6798  174.0000    8.0000 59

#__ type_ start__ end____ width___ exp.time_
  2 omega   52.00   88.00   1.0000    2.4700
omega____ theta____ kappa____ phi______ frames
    -       41.6798 -114.0000  138.0000 36

#__ type_ start__ end____ width___ exp.time_
  3 omega   74.00   99.00   1.0000    2.4700
omega____ theta____ kappa____ phi______ frames
    -       41.6798  174.0000    8.0000 25

#__ type_ start__ end____ width___ exp.time_
  4 omega -109.00  -83.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.5000 -174.0000   -1.0000 26

#__ type_ start__ end____ width___ exp.time_
  5 omega  -66.00  -41.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.5000  114.0000 -131.0000 25

#__ type_ start__ end____ width___ exp.time_
  6 omega   76.00  110.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -114.0000  138.0000 34

#__ type_ start__ end____ width___ exp.time_
  7 omega   83.00  108.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  174.0000    8.0000 25

#__ type_ start__ end____ width___ exp.time_
  8 omega  117.00  144.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  114.0000 -131.0000 27

#__ type_ start__ end____ width___ exp.time_
  9 omega  110.00  138.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -174.0000   -1.0000 28

#__ type_ start__ end____ width___ exp.time_
 10 omega -115.00  -14.00   1.0000    2.4700
omega____ theta____ kappa____ phi______ frames
    -      -41.6798  -57.0000  -90.0000 101

#__ type_ start__ end____ width___ exp.time_
 11 omega   26.00   87.00   1.0000    2.4700
omega____ theta____ kappa____ phi______ frames
    -       41.6798 -125.0000 -150.0000 61

#__ type_ start__ end____ width___ exp.time_
 12 omega -126.00  -98.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.5000  -94.0000   60.0000 28

#__ type_ start__ end____ width___ exp.time_
 13 omega -125.00  -98.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.5000  -94.0000 -150.0000 27

#__ type_ start__ end____ width___ exp.time_
 14 omega  -55.00   30.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.5000   45.0000   60.0000 85

#__ type_ start__ end____ width___ exp.time_
 15 omega -124.00  -82.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.5000  -94.0000    0.0000 42

#__ type_ start__ end____ width___ exp.time_
 16 omega   39.00   98.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -45.0000   90.0000 59

#__ type_ start__ end____ width___ exp.time_
 17 omega   55.00   95.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000    0.0000 40

#__ type_ start__ end____ width___ exp.time_
 18 omega   64.00   91.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -30.0000  150.0000 27

#__ type_ start__ end____ width___ exp.time_
 19 omega   94.00  150.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  125.0000  -30.0000 56

#__ type_ start__ end____ width___ exp.time_
 20 omega   59.00  100.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -77.0000 -180.0000 41

#__ type_ start__ end____ width___ exp.time_
 21 omega   30.00   87.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -15.0000   60.0000 57

#__ type_ start__ end____ width___ exp.time_
 22 omega   46.00   98.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -45.0000   30.0000 52

#__ type_ start__ end____ width___ exp.time_
 23 omega   41.00   92.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -45.0000 -150.0000 51

#__ type_ start__ end____ width___ exp.time_
 24 omega   39.00   95.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -45.0000  150.0000 56

#__ type_ start__ end____ width___ exp.time_
 25 omega   72.00   98.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -45.0000  -30.0000 26

#__ type_ start__ end____ width___ exp.time_
 26 omega   59.00  109.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000  150.0000 50

#__ type_ start__ end____ width___ exp.time_
 27 omega   39.00  101.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -125.0000    0.0000 62

#__ type_ start__ end____ width___ exp.time_
 28 omega  135.00  171.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   30.0000   90.0000 36

#__ type_ start__ end____ width___ exp.time_
 29 omega   99.00  158.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  125.0000 -180.0000 59

#__ type_ start__ end____ width___ exp.time_
 30 omega   57.00   90.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -30.0000 -150.0000 33

#__ type_ start__ end____ width___ exp.time_
 31 omega   66.00  109.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -125.0000   90.0000 43

#__ type_ start__ end____ width___ exp.time_
 32 omega   72.00  106.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -125.0000  -60.0000 34

#__ type_ start__ end____ width___ exp.time_
 33 omega  117.00  142.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -77.0000 -180.0000 25

#__ type_ start__ end____ width___ exp.time_
 34 omega   84.00  128.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   30.0000   90.0000 44

#__ type_ start__ end____ width___ exp.time_
 35 omega  102.00  178.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  125.0000   90.0000 76

#__ type_ start__ end____ width___ exp.time_
 36 omega   96.00  123.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -15.0000   60.0000 27

#__ type_ start__ end____ width___ exp.time_
 37 omega  139.00  164.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -15.0000   60.0000 25

#__ type_ start__ end____ width___ exp.time_
 38 omega   95.00  178.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  125.0000 -150.0000 83

#__ type_ start__ end____ width___ exp.time_
 39 omega   59.00   90.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -61.0000  -30.0000 31

#__ type_ start__ end____ width___ exp.time_
 40 omega  113.00  164.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000  150.0000 51

#__ type_ start__ end____ width___ exp.time_
 41 omega   64.00   91.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   15.0000  -30.0000 27

#__ type_ start__ end____ width___ exp.time_
 42 omega  118.00  166.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   15.0000  -30.0000 48

#__ type_ start__ end____ width___ exp.time_
 43 omega   39.00   91.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -30.0000  -60.0000 52

#__ type_ start__ end____ width___ exp.time_
 44 omega   83.00  108.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000  150.0000 25
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0384776000
_diffrn_orient_matrix_UB_12      0.0105235000
_diffrn_orient_matrix_UB_13      -0.0876907000
_diffrn_orient_matrix_UB_21      0.1572060000
_diffrn_orient_matrix_UB_22      0.0178385000
_diffrn_orient_matrix_UB_23      -0.0044999000
_diffrn_orient_matrix_UB_31      -0.0183263000
_diffrn_orient_matrix_UB_32      -0.1237129000
_diffrn_orient_matrix_UB_33      -0.0154764000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6723
_reflns_number_total             8618
_reflns_odcompleteness_completeness 99.21
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.668
_refine_diff_density_min         -1.088
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     519
_refine_ls_number_reflns         8618
_refine_ls_number_restraints     57
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0533
_refine_ls_restrained_S_all      1.032
_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)+(0.0764P)²+1.2529P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1366
_refine_ls_wR_factor_ref         0.1531
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C10A-C11A = C11A-C12A = C12A-C13A = C13A-C14A = C14A-C15A = C15A-C10A
 1.39 with sigma of 0.01
 C10B-C11B = C11B-C12B = C12B-C13B = C13B-C14B = C14B-C15B = C15B-C10B
 1.39 with sigma of 0.01
 C3B-C10B
 1.48 with sigma of 0.01
 C1A-C2A
 1.43 with sigma of 0.01
 C2A-C3A
 1.43 with sigma of 0.01
 C3A-C4A
 1.44 with sigma of 0.01
 C4A-C9A
 1.44 with sigma of 0.01
 C9A-C1A
 1.44 with sigma of 0.01
 C1B-C2B
 1.43 with sigma of 0.01
 C2B-C3B
 1.43 with sigma of 0.01
 C3B-C4B
 1.44 with sigma of 0.01
 C4B-C9B
 1.44 with sigma of 0.01
 C9B-C1B
 1.44 with sigma of 0.01
 C4A-C5A
 1.42 with sigma of 0.01
 C5A-C6A
 1.37 with sigma of 0.01
 C6A-C7A
 1.42 with sigma of 0.01
 C7A-C8A
 1.36 with sigma of 0.01
 C8A-C9A
 1.42 with sigma of 0.01
 C4B-C5B
 1.42 with sigma of 0.01
 C5B-C6B
 1.37 with sigma of 0.01
 C6B-C7B
 1.42 with sigma of 0.01
 C7B-C8B
 1.36 with sigma of 0.01
 C8B-C9B
 1.42 with sigma of 0.01
 C4B-C6B
 2.4 with sigma of 0.02
 C5B-C7B
 2.43 with sigma of 0.02
 C6B-C8B
 2.42 with sigma of 0.02
 C7B-C9B
 2.4 with sigma of 0.02
 C8B-C4B
 2.47 with sigma of 0.02
 C9B-C5B
 2.47 with sigma of 0.02
3. Restrained planarity
 C10A, C11A, C12A, C13A, C14A, C15A
 with sigma of 0.01
 C10B, C11B, C12B, C13B, C14B, C15B
 with sigma of 0.01
 C1A, C2A, C3A, C4A, C9A, C5A, C6A, C7A, C8A
 with sigma of 0.01
 C1B, C2B, C3B, C4B, C9B, C5B, C6B, C7B, C8B
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C1A) = Uanis(C1B)
Uanis(C2A) = Uanis(C2B)
Uanis(C3A) = Uanis(C3B)
Uanis(C4A) = Uanis(C4B)
Uanis(C5A) = Uanis(C5B)
Uanis(C6A) = Uanis(C6B)
Uanis(C7A) = Uanis(C7B)
Uanis(C8A) = Uanis(C8B)
Uanis(C9A) = Uanis(C9B)
Uanis(C10A) = Uanis(C10B)
Uanis(C11A) = Uanis(C11B)
Uanis(C12A) = Uanis(C12B)
Uanis(C13A) = Uanis(C13B)
Uanis(C14A) = Uanis(C14B)
Uanis(C15A) = Uanis(C15B)
5. Others
 Sof(C1B)=Sof(C2B)=Sof(H2B)=Sof(C3B)=Sof(C4B)=Sof(C5B)=Sof(H5B)=Sof(C6B)=
 Sof(H6B)=Sof(C8B)=Sof(H8B)=Sof(C7B)=Sof(H7B)=Sof(C9B)=Sof(C10B)=Sof(C11B)=
 Sof(H11B)=Sof(C12B)=Sof(H12B)=Sof(C13B)=Sof(H13B)=Sof(C14B)=Sof(H14B)=
 Sof(C15B)=Sof(H15B)=1-FVAR(1)
 Sof(C1A)=Sof(C2A)=Sof(H2A)=Sof(C3A)=Sof(C4A)=Sof(C5A)=Sof(H5A)=Sof(C6A)=
 Sof(H6A)=Sof(C7A)=Sof(H7A)=Sof(C8A)=Sof(H8A)=Sof(C9A)=Sof(C10A)=Sof(C11A)=
 Sof(H11A)=Sof(C12A)=Sof(H12A)=Sof(C13A)=Sof(H13A)=Sof(C14A)=Sof(H14A)=
 Sof(C15A)=Sof(H15A)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C35(H35), C41(H41), C29(H29)
6.b Secondary CH2 refined with riding coordinates:
 C33(H33A,H33B), C34(H34A,H34B), C42(H42A,H42B), C17(H17A,H17B), C46(H46A,
 H46B), C45(H45A,H45B), C30(H30A,H30B), C44(H44A,H44B), C18(H18A,H18B),
 C36(H36A,H36B), C32(H32A,H32B), C31(H31A,H31B), C43(H43A,H43B), C40(H40A,H40B),
  C39(H39A,H39B), C37(H37A,H37B), C38(H38A,H38B)
6.c Aromatic/amide H refined with riding coordinates:
 C2A(H2A), C5A(H5A), C6A(H6A), C7A(H7A), C8A(H8A), C11A(H11A), C12A(H12A),
 C13A(H13A), C14A(H14A), C15A(H15A), C2B(H2B), C5B(H5B), C6B(H6B), C8B(H8B),
 C7B(H7B), C11B(H11B), C12B(H12B), C13B(H13B), C14B(H14B), C15B(H15B), C21(H21),
  C23(H23)
6.d Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C26(H26A,H26B,H26C), C25(H25A,H25B,H25C), C27(H27A,H27B,
 H27C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.29970(3) 0.41633(3) 0.16431(2) 0.04198(11) Uani 1 1 d . . . . .
P1 P 0.46854(11) 0.56653(8) 0.24516(6) 0.0388(2) Uani 1 1 d . . . . .
Cl1 Cl 0.48785(12) 0.37793(8) 0.10789(6) 0.0494(2) Uani 1 1 d . . . . .
Cl2 Cl 0.11004(11) 0.49654(10) 0.18621(7) 0.0560(3) Uani 1 1 d . . . . .
C1A C 0.2791(5) 0.3123(4) 0.2366(3) 0.0432(12) Uani 0.819(3) 1 d D . P A 1
C2A C 0.1749(6) 0.3015(4) 0.2854(2) 0.0488(12) Uani 0.819(3) 1 d D . P A 1
H2A H 0.1067 0.3444 0.2832 0.059 Uiso 0.819(3) 1 calc R . P A 1
C3A C 0.1874(5) 0.2208(4) 0.3356(3) 0.0452(11) Uani 0.819(3) 1 d D . P A 1
C4A C 0.3037(5) 0.1753(4) 0.3222(2) 0.0432(12) Uani 0.819(3) 1 d D . P A 1
C5A C 0.3575(6) 0.0911(4) 0.3565(3) 0.0526(13) Uani 0.819(3) 1 d D . P A 1
H5A H 0.3178 0.0552 0.3962 0.063 Uiso 0.819(3) 1 calc R . P A 1
C6A C 0.4679(6) 0.0608(5) 0.3323(3) 0.0606(16) Uani 0.819(3) 1 d D . P A 1
H6A H 0.5057 0.0039 0.3554 0.073 Uiso 0.819(3) 1 calc R . P A 1
C7A C 0.5257(7) 0.1140(5) 0.2731(3) 0.0659(17) Uani 0.819(3) 1 d D . P A 1
H7A H 0.6026 0.0923 0.2570 0.079 Uiso 0.819(3) 1 calc R . P A 1
C8A C 0.4742(6) 0.1954(4) 0.2386(3) 0.0575(14) Uani 0.819(3) 1 d D . P A 1
H8A H 0.5148 0.2296 0.1985 0.069 Uiso 0.819(3) 1 calc R . P A 1
C9A C 0.3617(5) 0.2293(4) 0.2616(2) 0.0423(11) Uani 0.819(3) 1 d D . P A 1
C10A C 0.0991(6) 0.1920(4) 0.3933(3) 0.0509(13) Uani 0.819(3) 1 d D . P A 1
C11A C -0.0451(7) 0.1869(4) 0.3762(4) 0.0667(17) Uani 0.819(3) 1 d D . P A 1
H11A H -0.0877 0.2018 0.3260 0.080 Uiso 0.819(3) 1 calc R . P A 1
C12A C -0.1293(8) 0.1604(5) 0.4312(4) 0.0706(18) Uani 0.819(3) 1 d D . P A 1
H12A H -0.2279 0.1569 0.4182 0.085 Uiso 0.819(3) 1 calc R . P A 1
C13A C -0.0678(7) 0.1393(5) 0.5051(4) 0.0704(18) Uani 0.819(3) 1 d D . P A 1
H13A H -0.1233 0.1226 0.5433 0.085 Uiso 0.819(3) 1 calc R . P A 1
C14A C 0.0765(8) 0.1432(5) 0.5220(4) 0.076(2) Uani 0.819(3) 1 d D . P A 1
H14A H 0.1193 0.1277 0.5719 0.091 Uiso 0.819(3) 1 calc R . P A 1
C15A C 0.1595(7) 0.1696(5) 0.4665(3) 0.0666(17) Uani 0.819(3) 1 d D . P A 1
H15A H 0.2579 0.1723 0.4792 0.080 Uiso 0.819(3) 1 calc R . P A 1
C1B C 0.308(2) 0.3061(19) 0.2364(12) 0.0432(12) Uani 0.181(3) 1 d D . P A 2
C2B C 0.415(2) 0.2447(14) 0.2386(10) 0.0488(12) Uani 0.181(3) 1 d D . P A 2
H2B H 0.4808 0.2465 0.2057 0.059 Uiso 0.181(3) 1 calc R . P A 2
C3B C 0.3979(17) 0.1807(13) 0.3020(9) 0.0452(11) Uani 0.181(3) 1 d D . P A 2
C4B C 0.2865(15) 0.2005(13) 0.3381(9) 0.0432(12) Uani 0.181(3) 1 d D . P A 2
C5B C 0.228(2) 0.1593(14) 0.4013(10) 0.0526(13) Uani 0.181(3) 1 d D . P A 2
H5B H 0.2643 0.1058 0.4299 0.063 Uiso 0.181(3) 1 calc R . P A 2
C6B C 0.119(2) 0.1974(16) 0.4207(11) 0.0606(16) Uani 0.181(3) 1 d D . P A 2
H6B H 0.0806 0.1695 0.4633 0.073 Uiso 0.181(3) 1 calc R . P A 2
C8B C 0.114(2) 0.3177(15) 0.3188(11) 0.0575(14) Uani 0.181(3) 1 d D . P A 2
H8B H 0.0753 0.3711 0.2912 0.069 Uiso 0.181(3) 1 calc R . P A 2
C7B C 0.060(2) 0.2768(16) 0.3800(11) 0.0659(17) Uani 0.181(3) 1 d D . P A 2
H7B H -0.0161 0.3011 0.3951 0.079 Uiso 0.181(3) 1 calc R . P A 2
C9B C 0.2276(17) 0.2810(13) 0.2962(9) 0.0423(11) Uani 0.181(3) 1 d D . P A 2
C10B C 0.485(2) 0.1008(17) 0.3243(12) 0.0509(13) Uani 0.181(3) 1 d D . P A 2
C11B C 0.551(2) 0.0572(19) 0.2726(15) 0.0667(17) Uani 0.181(3) 1 d D . P A 2
H11B H 0.5372 0.0776 0.2209 0.080 Uiso 0.181(3) 1 calc R . P A 2
C12B C 0.638(3) -0.0150(19) 0.2927(15) 0.0706(18) Uani 0.181(3) 1 d D . P A 2
H12B H 0.6811 -0.0430 0.2553 0.085 Uiso 0.181(3) 1 calc R . P A 2
C13B C 0.660(3) -0.046(2) 0.3680(13) 0.0704(18) Uani 0.181(3) 1 d D . P A 2
H13B H 0.7190 -0.0947 0.3831 0.085 Uiso 0.181(3) 1 calc R . P A 2
C14B C 0.594(3) -0.003(2) 0.4205(15) 0.076(2) Uani 0.181(3) 1 d D . P A 2
H14B H 0.6076 -0.0237 0.4721 0.091 Uiso 0.181(3) 1 calc R . P A 2
C15B C 0.508(3) 0.069(2) 0.3989(13) 0.0666(17) Uani 0.181(3) 1 d D . P A 2
H15B H 0.4645 0.0963 0.4362 0.080 Uiso 0.181(3) 1 calc R . P A 2
N2 N 0.1456(5) 0.3812(4) 0.0007(2) 0.0644(13) Uani 1 1 d . . . . .
N1 N 0.0745(5) 0.2337(3) 0.0552(2) 0.0516(9) Uani 1 1 d . . . . .
C33 C 0.6238(6) 0.7775(4) 0.0860(3) 0.0542(11) Uani 1 1 d . . . . .
H33A H 0.6697 0.7637 0.0426 0.065 Uiso 1 1 calc R . . . .
H33B H 0.6928 0.8320 0.1242 0.065 Uiso 1 1 calc R . . . .
C34 C 0.5822(5) 0.6716(4) 0.1241(3) 0.0480(10) Uani 1 1 d . . . . .
H34A H 0.6681 0.6456 0.1452 0.058 Uiso 1 1 calc R . . . .
H34B H 0.5200 0.6152 0.0848 0.058 Uiso 1 1 calc R . . . .
C35 C 0.4067(5) 0.6211(4) 0.3279(3) 0.0538(11) Uani 1 1 d . . . . .
H35 H 0.3100 0.6308 0.3052 0.065 Uiso 1 1 calc R . . . .
C42 C 0.7666(6) 0.6396(5) 0.3136(4) 0.0768(18) Uani 1 1 d . . . . .
H42A H 0.7537 0.6624 0.3654 0.092 Uiso 1 1 calc R . . . .
H42B H 0.7641 0.7015 0.2809 0.092 Uiso 1 1 calc R . . . .
C19 C 0.0537(6) 0.1528(4) 0.1090(3) 0.0527(11) Uani 1 1 d . . . . .
C21 C 0.1203(6) 0.0010(4) 0.1704(3) 0.0563(12) Uani 1 1 d . . . . .
H21 H 0.1831 -0.0464 0.1800 0.068 Uiso 1 1 calc R . . . .
C24 C -0.0625(6) 0.1427(4) 0.1451(3) 0.0628(13) Uani 1 1 d . . . . .
C20 C 0.1434(6) 0.0808(4) 0.1184(2) 0.0526(11) Uani 1 1 d . . . . .
C28 C 0.2162(6) 0.4908(4) -0.0094(3) 0.0543(11) Uani 1 1 d . . . . .
H28A H 0.2807 0.4888 -0.0449 0.081 Uiso 1 1 calc GR . . . .
H28B H 0.2701 0.5268 0.0408 0.081 Uiso 1 1 calc GR . . . .
H28C H 0.1458 0.5314 -0.0308 0.081 Uiso 1 1 calc GR . . . .
C41 C 0.6482(5) 0.5422(3) 0.2775(2) 0.0436(9) Uani 1 1 d . . . . .
H41 H 0.6756 0.5182 0.2291 0.052 Uiso 1 1 calc R . . . .
C17 C 0.0453(5) 0.3134(4) -0.0625(3) 0.0515(10) Uani 1 1 d . . . . .
H17A H 0.0911 0.3002 -0.1061 0.062 Uiso 1 1 calc R . . . .
H17B H -0.0352 0.3469 -0.0815 0.062 Uiso 1 1 calc R . . . .
C29 C 0.5048(5) 0.6887(3) 0.1897(2) 0.0436(9) Uani 1 1 d . . . . .
H29 H 0.5706 0.7475 0.2270 0.052 Uiso 1 1 calc R . . . .
C46 C 0.6526(6) 0.4486(5) 0.3283(4) 0.0729(17) Uani 1 1 d . . . . .
H46A H 0.5755 0.3852 0.3055 0.087 Uiso 1 1 calc R . . . .
H46B H 0.6386 0.4701 0.3802 0.087 Uiso 1 1 calc R . . . .
C23 C -0.0835(7) 0.0588(5) 0.1936(3) 0.0700(15) Uani 1 1 d . . . . .
H23 H -0.1631 0.0487 0.2176 0.084 Uiso 1 1 calc R . . . .
C16 C 0.1612(5) 0.3333(4) 0.0671(3) 0.0513(10) Uani 1 1 d . . . . .
C26 C 0.2603(7) 0.0877(4) 0.0745(3) 0.0632(13) Uani 1 1 d . . . . .
H26A H 0.2198 0.0649 0.0197 0.095 Uiso 1 1 calc GR . . . .
H26B H 0.3216 0.0399 0.0955 0.095 Uiso 1 1 calc GR . . . .
H26C H 0.3158 0.1629 0.0795 0.095 Uiso 1 1 calc GR . . . .
C45 C 0.7951(7) 0.4179(5) 0.3355(5) 0.0819(19) Uani 1 1 d . . . . .
H45A H 0.7969 0.3560 0.3682 0.098 Uiso 1 1 calc R . . . .
H45B H 0.8070 0.3941 0.2836 0.098 Uiso 1 1 calc R . . . .
C30 C 0.3744(6) 0.7321(5) 0.1590(3) 0.0580(12) Uani 1 1 d . . . . .
H30A H 0.3285 0.7463 0.2023 0.070 Uiso 1 1 calc R . . . .
H30B H 0.3059 0.6767 0.1213 0.070 Uiso 1 1 calc R . . . .
C44 C 0.9141(6) 0.5107(5) 0.3700(4) 0.0767(17) Uani 1 1 d . . . . .
H44A H 1.0052 0.4893 0.3721 0.092 Uiso 1 1 calc R . . . .
H44B H 0.9069 0.5314 0.4235 0.092 Uiso 1 1 calc R . . . .
C18 C -0.0018(8) 0.2096(5) -0.0254(3) 0.079(2) Uani 1 1 d . . . . .
H18A H -0.1053 0.1925 -0.0286 0.095 Uiso 1 1 calc R . . . .
H18B H 0.0242 0.1476 -0.0504 0.095 Uiso 1 1 calc R . . . .
C36 C 0.3840(7) 0.5418(5) 0.3888(3) 0.0717(16) Uani 1 1 d . . . . .
H36A H 0.4765 0.5296 0.4150 0.086 Uiso 1 1 calc R . . . .
H36B H 0.3253 0.4711 0.3636 0.086 Uiso 1 1 calc R . . . .
C32 C 0.4935(6) 0.8227(4) 0.0556(3) 0.0595(12) Uani 1 1 d . . . . .
H32A H 0.5234 0.8934 0.0342 0.071 Uiso 1 1 calc R . . . .
H32B H 0.4294 0.7718 0.0133 0.071 Uiso 1 1 calc R . . . .
C22 C 0.0085(7) -0.0106(4) 0.2083(3) 0.0624(14) Uani 1 1 d . . . . .
C31 C 0.4153(7) 0.8379(5) 0.1196(3) 0.0652(14) Uani 1 1 d . . . . .
H31A H 0.3286 0.8626 0.0978 0.078 Uiso 1 1 calc R . . . .
H31B H 0.4758 0.8953 0.1589 0.078 Uiso 1 1 calc R . . . .
C43 C 0.9088(6) 0.6082(6) 0.3204(5) 0.096(3) Uani 1 1 d . . . . .
H43A H 0.9859 0.6710 0.3443 0.116 Uiso 1 1 calc R . . . .
H43B H 0.9233 0.5889 0.2681 0.116 Uiso 1 1 calc R . . . .
C25 C -0.1588(8) 0.2198(6) 0.1325(4) 0.0849(19) Uani 1 1 d . . . . .
H25A H -0.1038 0.2945 0.1476 0.127 Uiso 1 1 calc GR . . . .
H25B H -0.2310 0.2019 0.1640 0.127 Uiso 1 1 calc GR . . . .
H25C H -0.2048 0.2135 0.0777 0.127 Uiso 1 1 calc GR . . . .
C40 C 0.4872(11) 0.7335(5) 0.3663(4) 0.095(3) Uani 1 1 d . . . . .
H40A H 0.4944 0.7859 0.3261 0.114 Uiso 1 1 calc R . . . .
H40B H 0.5843 0.7298 0.3912 0.114 Uiso 1 1 calc R . . . .
C39 C 0.4150(13) 0.7747(7) 0.4270(4) 0.119(4) Uani 1 1 d . . . . .
H39A H 0.4733 0.8454 0.4525 0.143 Uiso 1 1 calc R . . . .
H39B H 0.3218 0.7863 0.4014 0.143 Uiso 1 1 calc R . . . .
C37 C 0.3121(7) 0.5831(7) 0.4488(3) 0.094(2) Uani 1 1 d . . . . .
H37A H 0.2162 0.5893 0.4234 0.113 Uiso 1 1 calc R . . . .
H37B H 0.3020 0.5300 0.4884 0.113 Uiso 1 1 calc R . . . .
C38 C 0.3951(8) 0.6924(6) 0.4876(3) 0.0771(18) Uani 1 1 d . . . . .
H38A H 0.4886 0.6856 0.5163 0.093 Uiso 1 1 calc R . . . .
H38B H 0.3442 0.7182 0.5251 0.093 Uiso 1 1 calc R . . . .
C27 C -0.0117(8) -0.0968(5) 0.2652(3) 0.085(2) Uani 1 1 d . . . . .
H27A H 0.0011 -0.1655 0.2432 0.128 Uiso 1 1 calc GR . . . .
H27B H -0.1072 -0.1075 0.2758 0.128 Uiso 1 1 calc GR . . . .
H27C H 0.0580 -0.0731 0.3136 0.128 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
Ru1 P1 2.4378(11) . ?
Ru1 Cl1 2.3992(12) . ?
Ru1 Cl2 2.4020(12) . ?
Ru1 C1A 1.871(6) . ?
Ru1 C1B 1.92(3) . ?
Ru1 C16 2.068(5) . ?
P1 C35 1.853(5) . ?
P1 C41 1.856(5) . ?
P1 C29 1.863(4) . ?
C1A C2A 1.452(6) . ?
C1A C9A 1.494(6) . ?
C2A H2A 0.9500 . ?
C2A C3A 1.385(6) . ?
C3A C4A 1.446(6) . ?
C3A C10A 1.470(7) . ?
C4A C5A 1.398(6) . ?
C4A C9A 1.433(6) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.367(7) . ?
C6A H6A 0.9500 . ?
C6A C7A 1.407(7) . ?
C7A H7A 0.9500 . ?
C7A C8A 1.359(6) . ?
C8A H8A 0.9500 . ?
C8A C9A 1.397(6) . ?
C10A C11A 1.389(7) . ?
C10A C15A 1.384(6) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.400(7) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.392(7) . ?
C13A H13A 0.9500 . ?
C13A C14A 1.392(8) . ?
C14A H14A 0.9500 . ?
C14A C15A 1.398(7) . ?
C15A H15A 0.9500 . ?
C1B C2B 1.435(10) . ?
C1B C9B 1.445(10) . ?
C2B H2B 0.9500 . ?
C2B C3B 1.420(10) . ?
C3B C4B 1.435(10) . ?
C3B C10B 1.478(10) . ?
C4B C5B 1.417(9) . ?
C4B C9B 1.438(9) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.369(9) . ?
C6B H6B 0.9500 . ?
C6B C7B 1.416(9) . ?
C8B H8B 0.9500 . ?
C8B C7B 1.363(9) . ?
C8B C9B 1.423(9) . ?
C7B H7B 0.9500 . ?
C10B C11B 1.386(10) . ?
C10B C15B 1.385(10) . ?
C11B H11B 0.9500 . ?
C11B C12B 1.391(10) . ?
C12B H12B 0.9500 . ?
C12B C13B 1.389(10) . ?
C13B H13B 0.9500 . ?
C13B C14B 1.386(10) . ?
C14B H14B 0.9500 . ?
C14B C15B 1.387(10) . ?
C15B H15B 0.9500 . ?
N2 C28 1.443(6) . ?
N2 C17 1.450(6) . ?
N2 C16 1.336(5) . ?
N1 C19 1.430(5) . ?
N1 C16 1.343(6) . ?
N1 C18 1.464(6) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.530(6) . ?
C33 C32 1.535(7) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C29 1.538(6) . ?
C35 H35 1.0000 . ?
C35 C36 1.512(7) . ?
C35 C40 1.530(9) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C41 1.524(7) . ?
C42 C43 1.527(9) . ?
C19 C24 1.402(8) . ?
C19 C20 1.395(8) . ?
C21 H21 0.9500 . ?
C21 C20 1.400(6) . ?
C21 C22 1.382(8) . ?
C24 C23 1.392(7) . ?
C24 C25 1.498(9) . ?
C20 C26 1.500(7) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C41 H41 1.0000 . ?
C41 C46 1.513(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.510(7) . ?
C29 H29 1.0000 . ?
C29 C30 1.524(6) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C45 1.526(8) . ?
C23 H23 0.9500 . ?
C23 C22 1.392(9) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C44 1.486(9) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.541(7) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C43 1.541(8) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.519(9) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C31 1.516(7) . ?
C22 C27 1.516(7) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C39 1.530(9) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C38 1.528(9) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.507(10) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 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
Cl1 Ru1 P1 89.17(4) . . ?
Cl1 Ru1 Cl2 160.31(4) . . ?
Cl2 Ru1 P1 89.53(4) . . ?
C1A Ru1 P1 100.35(14) . . ?
C1A Ru1 Cl1 103.15(17) . . ?
C1A Ru1 Cl2 96.41(17) . . ?
C1A Ru1 C16 101.03(18) . . ?
C1B Ru1 P1 98.0(6) . . ?
C1B Ru1 Cl1 94.1(6) . . ?
C1B Ru1 Cl2 105.5(6) . . ?
C1B Ru1 C16 103.3(6) . . ?
C16 Ru1 P1 158.57(13) . . ?
C16 Ru1 Cl1 87.39(15) . . ?
C16 Ru1 Cl2 86.67(15) . . ?
C35 P1 Ru1 115.38(17) . . ?
C35 P1 C41 110.4(2) . . ?
C35 P1 C29 101.8(2) . . ?
C41 P1 Ru1 114.77(15) . . ?
C41 P1 C29 101.94(19) . . ?
C29 P1 Ru1 110.91(15) . . ?
C2A C1A Ru1 124.1(4) . . ?
C2A C1A C9A 104.4(5) . . ?
C9A C1A Ru1 131.4(4) . . ?
C1A C2A H2A 124.2 . . ?
C3A C2A C1A 111.7(5) . . ?
C3A C2A H2A 124.2 . . ?
C2A C3A C4A 107.6(5) . . ?
C2A C3A C10A 124.6(5) . . ?
C4A C3A C10A 127.7(4) . . ?
C5A C4A C3A 130.2(5) . . ?
C5A C4A C9A 120.9(5) . . ?
C9A C4A C3A 108.8(4) . . ?
C4A C5A H5A 120.4 . . ?
C6A C5A C4A 119.3(5) . . ?
C6A C5A H5A 120.4 . . ?
C5A C6A H6A 120.0 . . ?
C5A C6A C7A 120.0(6) . . ?
C7A C6A H6A 120.0 . . ?
C6A C7A H7A 119.2 . . ?
C8A C7A C6A 121.6(6) . . ?
C8A C7A H7A 119.2 . . ?
C7A C8A H8A 119.8 . . ?
C7A C8A C9A 120.3(5) . . ?
C9A C8A H8A 119.8 . . ?
C4A C9A C1A 107.4(4) . . ?
C8A C9A C1A 134.7(5) . . ?
C8A C9A C4A 117.9(4) . . ?
C11A C10A C3A 121.4(5) . . ?
C15A C10A C3A 120.1(5) . . ?
C15A C10A C11A 118.5(6) . . ?
C10A C11A H11A 119.2 . . ?
C10A C11A C12A 121.6(6) . . ?
C12A C11A H11A 119.2 . . ?
C11A C12A H12A 120.2 . . ?
C13A C12A C11A 119.7(7) . . ?
C13A C12A H12A 120.2 . . ?
C12A C13A H13A 120.6 . . ?
C14A C13A C12A 118.8(6) . . ?
C14A C13A H13A 120.6 . . ?
C13A C14A H14A 119.5 . . ?
C13A C14A C15A 121.0(6) . . ?
C15A C14A H14A 119.5 . . ?
C10A C15A C14A 120.5(6) . . ?
C10A C15A H15A 119.8 . . ?
C14A C15A H15A 119.8 . . ?
C2B C1B Ru1 118.8(13) . . ?
C2B C1B C9B 112(2) . . ?
C9B C1B Ru1 128.4(17) . . ?
C1B C2B H2B 128.5 . . ?
C3B C2B C1B 103(2) . . ?
C3B C2B H2B 128.5 . . ?
C2B C3B C4B 112.4(17) . . ?
C2B C3B C10B 121.9(16) . . ?
C4B C3B C10B 125.7(16) . . ?
C3B C4B C9B 106.9(14) . . ?
C5B C4B C3B 134.8(16) . . ?
C5B C4B C9B 118.3(10) . . ?
C4B C5B H5B 120.3 . . ?
C6B C5B C4B 119.4(11) . . ?
C6B C5B H5B 120.3 . . ?
C5B C6B H6B 118.6 . . ?
C5B C6B C7B 122.8(12) . . ?
C7B C6B H6B 118.6 . . ?
C7B C8B H8B 119.8 . . ?
C7B C8B C9B 120.3(11) . . ?
C9B C8B H8B 119.8 . . ?
C6B C7B H7B 120.4 . . ?
C8B C7B C6B 119.2(11) . . ?
C8B C7B H7B 120.4 . . ?
C4B C9B C1B 105.2(17) . . ?
C8B C9B C1B 134.8(17) . . ?
C8B C9B C4B 120.0(11) . . ?
C11B C10B C3B 121.9(18) . . ?
C15B C10B C3B 121.8(19) . . ?
C15B C10B C11B 116(2) . . ?
C10B C11B H11B 118.4 . . ?
C10B C11B C12B 123(2) . . ?
C12B C11B H11B 118.4 . . ?
C11B C12B H12B 120.3 . . ?
C13B C12B C11B 119(3) . . ?
C13B C12B H12B 120.3 . . ?
C12B C13B H13B 120.9 . . ?
C14B C13B C12B 118(3) . . ?
C14B C13B H13B 120.9 . . ?
C13B C14B H14B 119.4 . . ?
C13B C14B C15B 121(3) . . ?
C15B C14B H14B 119.4 . . ?
C10B C15B C14B 122(2) . . ?
C10B C15B H15B 119.1 . . ?
C14B C15B H15B 119.1 . . ?
C28 N2 C17 121.2(4) . . ?
C16 N2 C28 125.0(4) . . ?
C16 N2 C17 113.8(4) . . ?
C19 N1 C18 119.5(4) . . ?
C16 N1 C19 128.6(4) . . ?
C16 N1 C18 111.9(4) . . ?
H33A C33 H33B 108.1 . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
C34 C33 C32 110.8(4) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C33 C34 H34A 109.4 . . ?
C33 C34 H34B 109.4 . . ?
C33 C34 C29 111.1(4) . . ?
H34A C34 H34B 108.0 . . ?
C29 C34 H34A 109.4 . . ?
C29 C34 H34B 109.4 . . ?
P1 C35 H35 104.6 . . ?
C36 C35 P1 113.9(4) . . ?
C36 C35 H35 104.6 . . ?
C36 C35 C40 110.0(4) . . ?
C40 C35 P1 117.6(4) . . ?
C40 C35 H35 104.6 . . ?
H42A C42 H42B 108.3 . . ?
C41 C42 H42A 109.8 . . ?
C41 C42 H42B 109.8 . . ?
C41 C42 C43 109.3(5) . . ?
C43 C42 H42A 109.8 . . ?
C43 C42 H42B 109.8 . . ?
C24 C19 N1 119.1(5) . . ?
C20 C19 N1 118.2(5) . . ?
C20 C19 C24 122.5(4) . . ?
C20 C21 H21 119.1 . . ?
C22 C21 H21 119.1 . . ?
C22 C21 C20 121.7(6) . . ?
C19 C24 C25 121.3(5) . . ?
C23 C24 C19 117.2(6) . . ?
C23 C24 C25 121.6(6) . . ?
C19 C20 C21 117.6(5) . . ?
C19 C20 C26 121.6(4) . . ?
C21 C20 C26 120.8(5) . . ?
N2 C28 H28A 109.5 . . ?
N2 C28 H28B 109.5 . . ?
N2 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
P1 C41 H41 104.9 . . ?
C42 C41 P1 117.6(3) . . ?
C42 C41 H41 104.9 . . ?
C46 C41 P1 113.9(3) . . ?
C46 C41 C42 109.2(4) . . ?
C46 C41 H41 104.9 . . ?
N2 C17 H17A 111.3 . . ?
N2 C17 H17B 111.3 . . ?
N2 C17 C18 102.5(4) . . ?
H17A C17 H17B 109.2 . . ?
C18 C17 H17A 111.3 . . ?
C18 C17 H17B 111.3 . . ?
P1 C29 H29 106.4 . . ?
C34 C29 P1 113.0(3) . . ?
C34 C29 H29 106.4 . . ?
C30 C29 P1 113.9(3) . . ?
C30 C29 C34 110.3(4) . . ?
C30 C29 H29 106.4 . . ?
C41 C46 H46A 109.7 . . ?
C41 C46 H46B 109.7 . . ?
C41 C46 C45 109.6(5) . . ?
H46A C46 H46B 108.2 . . ?
C45 C46 H46A 109.7 . . ?
C45 C46 H46B 109.7 . . ?
C24 C23 H23 118.9 . . ?
C22 C23 C24 122.1(6) . . ?
C22 C23 H23 118.9 . . ?
N2 C16 Ru1 119.8(3) . . ?
N2 C16 N1 108.1(4) . . ?
N1 C16 Ru1 132.1(3) . . ?
C20 C26 H26A 109.5 . . ?
C20 C26 H26B 109.5 . . ?
C20 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C46 C45 H45A 109.3 . . ?
C46 C45 H45B 109.3 . . ?
H45A C45 H45B 108.0 . . ?
C44 C45 C46 111.6(6) . . ?
C44 C45 H45A 109.3 . . ?
C44 C45 H45B 109.3 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 C31 110.6(5) . . ?
H30A C30 H30B 108.1 . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
C45 C44 H44A 109.8 . . ?
C45 C44 H44B 109.8 . . ?
C45 C44 C43 109.3(5) . . ?
H44A C44 H44B 108.3 . . ?
C43 C44 H44A 109.8 . . ?
C43 C44 H44B 109.8 . . ?
N1 C18 C17 103.7(4) . . ?
N1 C18 H18A 111.0 . . ?
N1 C18 H18B 111.0 . . ?
C17 C18 H18A 111.0 . . ?
C17 C18 H18B 111.0 . . ?
H18A C18 H18B 109.0 . . ?
C35 C36 H36A 109.2 . . ?
C35 C36 H36B 109.2 . . ?
C35 C36 C37 111.9(6) . . ?
H36A C36 H36B 107.9 . . ?
C37 C36 H36A 109.2 . . ?
C37 C36 H36B 109.2 . . ?
C33 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
H32A C32 H32B 108.1 . . ?
C31 C32 C33 110.8(4) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C21 C22 C23 118.7(5) . . ?
C21 C22 C27 120.2(6) . . ?
C23 C22 C27 121.0(6) . . ?
C30 C31 H31A 109.2 . . ?
C30 C31 H31B 109.2 . . ?
C32 C31 C30 112.0(4) . . ?
C32 C31 H31A 109.2 . . ?
C32 C31 H31B 109.2 . . ?
H31A C31 H31B 107.9 . . ?
C42 C43 C44 110.7(5) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
H43A C43 H43B 108.1 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C35 C40 H40A 109.1 . . ?
C35 C40 H40B 109.1 . . ?
C35 C40 C39 112.3(7) . . ?
H40A C40 H40B 107.9 . . ?
C39 C40 H40A 109.1 . . ?
C39 C40 H40B 109.1 . . ?
C40 C39 H39A 109.6 . . ?
C40 C39 H39B 109.6 . . ?
H39A C39 H39B 108.1 . . ?
C38 C39 C40 110.4(5) . . ?
C38 C39 H39A 109.6 . . ?
C38 C39 H39B 109.6 . . ?
C36 C37 H37A 109.3 . . ?
C36 C37 H37B 109.3 . . ?
H37A C37 H37B 108.0 . . ?
C38 C37 C36 111.5(5) . . ?
C38 C37 H37A 109.3 . . ?
C38 C37 H37B 109.3 . . ?
C39 C38 H38A 109.7 . . ?
C39 C38 H38B 109.7 . . ?
C37 C38 C39 110.0(6) . . ?
C37 C38 H38A 109.7 . . ?
C37 C38 H38B 109.7 . . ?
H38A C38 H38B 108.2 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 P1 C35 C36 66.3(4) . . . . ?
Ru1 P1 C35 C40 -162.8(4) . . . . ?
Ru1 P1 C41 C42 167.5(4) . . . . ?
Ru1 P1 C41 C46 -62.8(4) . . . . ?
Ru1 P1 C29 C34 -66.4(3) . . . . ?
Ru1 P1 C29 C30 60.5(4) . . . . ?
Ru1 C1A C2A C3A -177.5(3) . . . . ?
Ru1 C1A C9A C4A 176.7(4) . . . . ?
Ru1 C1A C9A C8A -4.4(7) . . . . ?
Ru1 C1B C2B C3B 174.6(12) . . . . ?
Ru1 C1B C9B C4B -173.8(14) . . . . ?
Ru1 C1B C9B C8B 5.8(16) . . . . ?
P1 Ru1 C1A C2A 89.3(2) . . . . ?
P1 Ru1 C1A C9A -86.8(3) . . . . ?
P1 C35 C36 C37 -171.1(4) . . . . ?
P1 C35 C40 C39 173.1(5) . . . . ?
P1 C41 C46 C45 166.4(4) . . . . ?
P1 C29 C30 C31 175.5(4) . . . . ?
Cl1 Ru1 C1A C2A -179.08(19) . . . . ?
Cl1 Ru1 C1A C9A 4.8(4) . . . . ?
Cl2 Ru1 C1A C2A -1.4(2) . . . . ?
Cl2 Ru1 C1A C9A -177.5(3) . . . . ?
C1A C2A C3A C4A 0.72(17) . . . . ?
C1A C2A C3A C10A 178.7(4) . . . . ?
C2A C1A C9A C4A 0.0(3) . . . . ?
C2A C1A C9A C8A 178.9(4) . . . . ?
C2A C3A C4A C5A -178.7(4) . . . . ?
C2A C3A C4A C9A -0.7(3) . . . . ?
C2A C3A C10A C11A 40.8(5) . . . . ?
C2A C3A C10A C15A -138.8(4) . . . . ?
C3A C4A C5A C6A 178.5(4) . . . . ?
C3A C4A C9A C1A 0.4(4) . . . . ?
C3A C4A C9A C8A -178.7(3) . . . . ?
C3A C10A C11A C12A -179.4(5) . . . . ?
C3A C10A C15A C14A 179.4(5) . . . . ?
C4A C3A C10A C11A -141.6(4) . . . . ?
C4A C3A C10A C15A 38.7(6) . . . . ?
C4A C5A C6A C7A -0.3(6) . . . . ?
C5A C4A C9A C1A 178.6(3) . . . . ?
C5A C4A C9A C8A -0.5(6) . . . . ?
C5A C6A C7A C8A -0.2(7) . . . . ?
C6A C7A C8A C9A 0.4(7) . . . . ?
C7A C8A C9A C1A -178.9(4) . . . . ?
C7A C8A C9A C4A -0.1(6) . . . . ?
C9A C1A C2A C3A -0.46(16) . . . . ?
C9A C4A C5A C6A 0.7(6) . . . . ?
C10A C3A C4A C5A 3.4(7) . . . . ?
C10A C3A C4A C9A -178.6(4) . . . . ?
C10A C11A C12A C13A 0.5(3) . . . . ?
C11A C10A C15A C14A -0.3(5) . . . . ?
C11A C12A C13A C14A -1.2(5) . . . . ?
C12A C13A C14A C15A 1.1(7) . . . . ?
C13A C14A C15A C10A -0.4(7) . . . . ?
C15A C10A C11A C12A 0.3(3) . . . . ?
C1B Ru1 C1A C2A 166(4) . . . . ?
C1B Ru1 C1A C9A -11(4) . . . . ?
C1B C2B C3B C4B -0.1(2) . . . . ?
C1B C2B C3B C10B 177.9(16) . . . . ?
C2B C1B C9B C4B 0.2(4) . . . . ?
C2B C1B C9B C8B 179.9(5) . . . . ?
C2B C3B C4B C5B 179.8(5) . . . . ?
C2B C3B C4B C9B 0.2(4) . . . . ?
C2B C3B C10B C11B -22(2) . . . . ?
C2B C3B C10B C15B 155.6(12) . . . . ?
C3B C4B C5B C6B -180.0(5) . . . . ?
C3B C4B C9B C1B -0.3(5) . . . . ?
C3B C4B C9B C8B -180.0(4) . . . . ?
C3B C10B C11B C12B 178(2) . . . . ?
C3B C10B C15B C14B -178(2) . . . . ?
C4B C3B C10B C11B 155.8(11) . . . . ?
C4B C3B C10B C15B -27(2) . . . . ?
C4B C5B C6B C7B 0.3(8) . . . . ?
C5B C4B C9B C1B -179.9(4) . . . . ?
C5B C4B C9B C8B 0.4(7) . . . . ?
C5B C6B C7B C8B -0.1(8) . . . . ?
C7B C8B C9B C1B -179.8(5) . . . . ?
C7B C8B C9B C4B -0.2(8) . . . . ?
C9B C1B C2B C3B -0.1(2) . . . . ?
C9B C4B C5B C6B -0.4(7) . . . . ?
C9B C8B C7B C6B 0.1(8) . . . . ?
C10B C3B C4B C5B 1.9(19) . . . . ?
C10B C3B C4B C9B -177.7(17) . . . . ?
C10B C11B C12B C13B -0.1(3) . . . . ?
C11B C10B C15B C14B 0.1(7) . . . . ?
C11B C12B C13B C14B 0.3(7) . . . . ?
C12B C13B C14B C15B -0.3(9) . . . . ?
C13B C14B C15B C10B 0.1(9) . . . . ?
C15B C10B C11B C12B -0.1(3) . . . . ?
N2 C17 C18 N1 2.0(7) . . . . ?
N1 C19 C24 C23 176.4(4) . . . . ?
N1 C19 C24 C25 -4.4(8) . . . . ?
N1 C19 C20 C21 -179.0(4) . . . . ?
N1 C19 C20 C26 0.8(7) . . . . ?
C33 C34 C29 P1 -173.9(3) . . . . ?
C33 C34 C29 C30 57.4(5) . . . . ?
C33 C32 C31 C30 -55.3(7) . . . . ?
C34 C33 C32 C31 55.5(6) . . . . ?
C34 C29 C30 C31 -56.3(6) . . . . ?
C35 P1 C41 C42 -60.0(5) . . . . ?
C35 P1 C41 C46 69.7(5) . . . . ?
C35 P1 C29 C34 170.3(3) . . . . ?
C35 P1 C29 C30 -62.8(4) . . . . ?
C35 C36 C37 C38 -57.3(8) . . . . ?
C35 C40 C39 C38 55.8(11) . . . . ?
C42 C41 C46 C45 -59.8(7) . . . . ?
C19 N1 C16 Ru1 -0.6(9) . . . . ?
C19 N1 C16 N2 -179.6(5) . . . . ?
C19 N1 C18 C17 179.0(5) . . . . ?
C19 C24 C23 C22 1.9(8) . . . . ?
C24 C19 C20 C21 -4.7(7) . . . . ?
C24 C19 C20 C26 175.1(5) . . . . ?
C24 C23 C22 C21 -3.1(8) . . . . ?
C24 C23 C22 C27 176.2(5) . . . . ?
C20 C19 C24 C23 2.1(8) . . . . ?
C20 C19 C24 C25 -178.6(5) . . . . ?
C20 C21 C22 C23 0.3(7) . . . . ?
C20 C21 C22 C27 -178.9(5) . . . . ?
C28 N2 C17 C18 -179.0(6) . . . . ?
C28 N2 C16 Ru1 -1.9(8) . . . . ?
C28 N2 C16 N1 177.3(5) . . . . ?
C41 P1 C35 C36 -65.9(5) . . . . ?
C41 P1 C35 C40 65.1(5) . . . . ?
C41 P1 C29 C34 56.2(4) . . . . ?
C41 P1 C29 C30 -176.9(3) . . . . ?
C41 C42 C43 C44 -58.6(8) . . . . ?
C41 C46 C45 C44 59.7(8) . . . . ?
C17 N2 C16 Ru1 179.9(4) . . . . ?
C17 N2 C16 N1 -1.0(7) . . . . ?
C29 P1 C35 C36 -173.5(4) . . . . ?
C29 P1 C35 C40 -42.6(5) . . . . ?
C29 P1 C41 C42 47.6(5) . . . . ?
C29 P1 C41 C46 177.2(4) . . . . ?
C29 C30 C31 C32 56.1(6) . . . . ?
C46 C45 C44 C43 -57.3(8) . . . . ?
C16 Ru1 C1A C2A -89.2(3) . . . . ?
C16 Ru1 C1A C9A 94.6(4) . . . . ?
C16 N2 C17 C18 -0.7(7) . . . . ?
C16 N1 C19 C24 98.6(7) . . . . ?
C16 N1 C19 C20 -86.9(7) . . . . ?
C16 N1 C18 C17 -2.7(7) . . . . ?
C45 C44 C43 C42 57.1(9) . . . . ?
C18 N1 C19 C24 -83.5(7) . . . . ?
C18 N1 C19 C20 91.0(6) . . . . ?
C18 N1 C16 Ru1 -178.7(5) . . . . ?
C18 N1 C16 N2 2.4(7) . . . . ?
C36 C35 C40 C39 -54.3(8) . . . . ?
C36 C37 C38 C39 57.6(8) . . . . ?
C32 C33 C34 C29 -56.7(5) . . . . ?
C22 C21 C20 C19 3.4(7) . . . . ?
C22 C21 C20 C26 -176.4(5) . . . . ?
C43 C42 C41 P1 -168.2(4) . . . . ?
C43 C42 C41 C46 59.9(7) . . . . ?
C25 C24 C23 C22 -177.3(6) . . . . ?
C40 C35 C36 C37 54.3(7) . . . . ?
C40 C39 C38 C37 -56.6(10) . . . . ?

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 8 0 0.0299 -0.0143 8.0005 0.0016 0.0846 0.1405 -0.9895
0 -8 0 0.0299 0.0143 -8.0005 -0.0016 -0.0846 -0.1405 0.9895
6 -1 -5 0.1301 5.9973 -1.0055 -5.0013 0.1972 0.9474 0.0919
-6 1 5 0.1523 -5.9973 1.0055 5.0013 -0.1972 -0.9474 -0.0919
-3 -6 2 0.0999 -2.9871 -5.9983 1.9987 -0.1235 -0.5856 0.7659
6 1 -5 0.1302 5.9938 0.9946 -5.0009 0.2184 0.9825 -0.1555
-2 2 -10 0.0721 -2.0039 1.9856 -10.0136 0.9761 -0.2345 -0.0539
2 -2 10 0.0721 2.0039 -1.9856 10.0136 -0.9761 0.2345 0.0539
0 6 6 0.0330 -0.0098 6.0088 6.0086 -0.4633 0.0786 -0.8362
0 -6 -6 0.0330 0.0098 -6.0088 -6.0086 0.4633 -0.0786 0.8362

_olex2_computing_structure_refinement_long 'ShelXL (Sheldrick, 2008)'
_olex2_computing_structure_solution_long 'ShelXS (Sheldrick, 2008)'
_olex2_exptl_crystal_mounting_method 'mounted on a nylon loop'
_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_fv089
_database_code_depnum_ccdc_archive 'CCDC 1049433'
_audit_update_record             
;
2015-02-13 deposited with the CCDC.
2015-05-15 downloaded from the CCDC.
;
_audit_creation_date             2014-12-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.11.28 svn.r3107 for OlexSys, GUI svn.r4959)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H57 Cl2 N2 P Ru'
_chemical_formula_sum            'C38 H57 Cl2 N2 P Ru'
_chemical_formula_weight         744.80
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C38 H57 Cl2 N2 P Ru'
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'
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      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                   11.9873(5)
_cell_length_b                   12.0758(4)
_cell_length_c                   13.9907(6)
_cell_angle_alpha                67.575(4)
_cell_angle_beta                 84.781(3)
_cell_angle_gamma                74.448(3)
_cell_volume                     1803.40(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8829
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      74.8810
_cell_measurement_theta_min      3.3990
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.507
_exptl_absorpt_correction_T_max  0.913
_exptl_absorpt_correction_T_min  0.820
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
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_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.0968
_exptl_crystal_size_mid          0.0658
_exptl_crystal_size_min          0.0377
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_unetI/netI     0.0446
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20352
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.388
_diffrn_reflns_theta_min         3.418
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4839
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -106.00  -12.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -41.6798  144.0000   46.0000 94

#__ type_ start__ end____ width___ exp.time_
  2 omega -114.00  -61.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -41.6798 -144.0000   -7.0000 53

#__ type_ start__ end____ width___ exp.time_
  3 omega  -97.00   -3.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -41.6798  127.0000 -122.0000 94

#__ type_ start__ end____ width___ exp.time_
  4 omega   34.00  110.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       41.6798 -144.0000   -7.0000 76

#__ type_ start__ end____ width___ exp.time_
  5 omega   93.00  178.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      109.1316  127.0000 -122.0000 85

#__ type_ start__ end____ width___ exp.time_
  6 omega   37.00  131.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      109.1316 -144.0000   -7.0000 94

#__ type_ start__ end____ width___ exp.time_
  7 omega   36.00  122.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      109.1316 -127.0000  161.0000 86

#__ type_ start__ end____ width___ exp.time_
  8 omega   83.00  176.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      109.1316  144.0000   46.0000 93

#__ type_ start__ end____ width___ exp.time_
  9 omega -116.00  -17.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -41.6798  -38.0000   60.0000 99

#__ type_ start__ end____ width___ exp.time_
 10 omega -116.00  -17.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -41.6798  -38.0000  -30.0000 99

#__ type_ start__ end____ width___ exp.time_
 11 omega    1.00   83.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       41.6798  -99.0000 -150.0000 82

#__ type_ start__ end____ width___ exp.time_
 12 omega  -33.00   66.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       41.6798  -38.0000 -150.0000 99

#__ type_ start__ end____ width___ exp.time_
 13 omega   33.00  142.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      109.1316  -77.0000 -180.0000 109

#__ type_ start__ end____ width___ exp.time_
 14 omega   83.00  178.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      109.1316   45.0000  -90.0000 95

#__ type_ start__ end____ width___ exp.time_
 15 omega   37.00  138.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      109.1316  -61.0000  120.0000 101

#__ type_ start__ end____ width___ exp.time_
 16 omega   33.00   91.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      109.1316  -30.0000 -180.0000 58

#__ type_ start__ end____ width___ exp.time_
 17 omega   33.00   91.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      109.1316  -30.0000    0.0000 58

#__ type_ start__ end____ width___ exp.time_
 18 omega   77.00  178.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      109.1316   77.0000  -60.0000 101

#__ type_ start__ end____ width___ exp.time_
 19 omega   36.00   98.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      109.1316  -45.0000  -30.0000 62

#__ type_ start__ end____ width___ exp.time_
 20 omega   34.00  140.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      109.1316  -77.0000  -30.0000 106

#__ type_ start__ end____ width___ exp.time_
 21 omega   81.00  178.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      109.1316   30.0000    0.0000 97
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0465940000
_diffrn_orient_matrix_UB_12      0.0565344000
_diffrn_orient_matrix_UB_13      -0.1120357000
_diffrn_orient_matrix_UB_21      0.1185958000
_diffrn_orient_matrix_UB_22      0.0244132000
_diffrn_orient_matrix_UB_23      -0.0397794000
_diffrn_orient_matrix_UB_31      0.0395287000
_diffrn_orient_matrix_UB_32      -0.1286991000
_diffrn_orient_matrix_UB_33      -0.0076053000
_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                6186
_reflns_number_total             7221
_reflns_odcompleteness_completeness 99.94
_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 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.731
_refine_diff_density_min         -1.303
_refine_diff_density_rms         0.073
_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     401
_refine_ls_number_reflns         7221
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0360
_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)+(0.0445P)²+0.8253P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0874
_refine_ls_wR_factor_ref         0.0933
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C21(H21), C27(H27), C33(H33)
2.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10A,H10B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B),
 C25(H25A,H25B), C26(H26A,H26B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B),
  C31(H31A,H31B), C32(H32A,H32B), C34(H34A,H34B), C35(H35A,H35B), C36(H36A,
 H36B), C37(H37A,H37B), C38(H38A,H38B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C13(H13), C15(H15)
2.d Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.34201(2) 0.53727(2) 0.25367(2) 0.02721(7) Uani 1 1 d . . . . .
Cl1 Cl 0.31330(7) 0.44193(7) 0.43645(6) 0.03729(17) Uani 1 1 d . . . . .
Cl2 Cl 0.42398(6) 0.60191(6) 0.08621(6) 0.03392(16) Uani 1 1 d . . . . .
P1 P 0.30981(6) 0.36183(6) 0.22604(5) 0.02439(14) Uani 1 1 d . . . . .
N1 N 0.5335(2) 0.6079(2) 0.3196(2) 0.0390(6) Uani 1 1 d . . . . .
N2 N 0.3969(2) 0.7754(2) 0.2533(2) 0.0355(6) Uani 1 1 d . . . . .
C1 C 0.2021(3) 0.6470(3) 0.2023(2) 0.0302(6) Uani 1 1 d . . . . .
H1 H 0.2064 0.6969 0.1313 0.036 Uiso 1 1 calc R . . . .
C2 C 0.0856(3) 0.6768(3) 0.2433(3) 0.0337(7) Uani 1 1 d . . . . .
C3 C 0.0018(3) 0.7725(3) 0.1763(3) 0.0412(7) Uani 1 1 d . . . . .
H3 H 0.0206 0.8108 0.1059 0.049 Uiso 1 1 calc R . . . .
C4 C -0.1091(3) 0.8132(3) 0.2105(3) 0.0491(9) Uani 1 1 d . . . . .
H4 H -0.1649 0.8792 0.1641 0.059 Uiso 1 1 calc R . . . .
C5 C -0.1366(3) 0.7565(4) 0.3120(3) 0.0508(9) Uani 1 1 d . . . . .
H5 H -0.2112 0.7851 0.3363 0.061 Uiso 1 1 calc R . . . .
C6 C -0.0573(3) 0.6591(4) 0.3787(3) 0.0504(9) Uani 1 1 d . . . . .
H6 H -0.0784 0.6187 0.4480 0.060 Uiso 1 1 calc R . . . .
C7 C 0.0537(3) 0.6190(3) 0.3456(3) 0.0428(8) Uani 1 1 d . . . . .
H7 H 0.1082 0.5521 0.3926 0.051 Uiso 1 1 calc R . . . .
C8 C 0.4262(3) 0.6515(3) 0.2801(2) 0.0322(6) Uani 1 1 d . . . . .
C9 C 0.5894(3) 0.7070(3) 0.3069(3) 0.0412(8) Uani 1 1 d . . . . .
H9A H 0.6433 0.7185 0.2480 0.049 Uiso 1 1 calc R . . . .
H9B H 0.6319 0.6901 0.3705 0.049 Uiso 1 1 calc R . . . .
C10 C 0.4861(3) 0.8185(3) 0.2860(3) 0.0457(8) Uani 1 1 d . . . . .
H10A H 0.4628 0.8371 0.3491 0.055 Uiso 1 1 calc R . . . .
H10B H 0.5023 0.8928 0.2305 0.055 Uiso 1 1 calc R . . . .
C11 C 0.2848(3) 0.8578(3) 0.2230(3) 0.0356(7) Uani 1 1 d . . . . .
C12 C 0.2661(3) 0.9373(3) 0.1192(3) 0.0375(7) Uani 1 1 d . . . . .
C13 C 0.1576(3) 1.0209(3) 0.0913(3) 0.0419(8) Uani 1 1 d . . . . .
H13 H 0.1427 1.0754 0.0213 0.050 Uiso 1 1 calc R . . . .
C14 C 0.0705(3) 1.0261(3) 0.1639(3) 0.0440(8) Uani 1 1 d . . . . .
C15 C 0.0930(3) 0.9457(3) 0.2656(3) 0.0448(8) Uani 1 1 d . . . . .
H15 H 0.0336 0.9481 0.3151 0.054 Uiso 1 1 calc R . . . .
C16 C 0.2001(3) 0.8613(3) 0.2977(3) 0.0402(8) Uani 1 1 d . . . . .
C17 C 0.2232(4) 0.7748(3) 0.4086(3) 0.0491(9) Uani 1 1 d . . . . .
H17A H 0.2564 0.6900 0.4116 0.074 Uiso 1 1 calc GR . . . .
H17B H 0.1505 0.7787 0.4468 0.074 Uiso 1 1 calc GR . . . .
H17C H 0.2778 0.7994 0.4397 0.074 Uiso 1 1 calc GR . . . .
C18 C 0.3586(3) 0.9326(3) 0.0404(3) 0.0422(8) Uani 1 1 d . . . . .
H18A H 0.4228 0.9596 0.0556 0.063 Uiso 1 1 calc GR . . . .
H18B H 0.3268 0.9876 -0.0286 0.063 Uiso 1 1 calc GR . . . .
H18C H 0.3869 0.8476 0.0426 0.063 Uiso 1 1 calc GR . . . .
C19 C -0.0461(3) 1.1167(4) 0.1288(4) 0.0589(11) Uani 1 1 d . . . . .
H19A H -0.0902 1.0843 0.0947 0.088 Uiso 1 1 calc GR . . . .
H19B H -0.0349 1.1964 0.0802 0.088 Uiso 1 1 calc GR . . . .
H19C H -0.0888 1.1282 0.1889 0.088 Uiso 1 1 calc GR . . . .
C20 C 0.6017(3) 0.4829(3) 0.3435(3) 0.0455(8) Uani 1 1 d . . . . .
H20A H 0.6384 0.4739 0.2805 0.068 Uiso 1 1 calc GR . . . .
H20B H 0.5518 0.4259 0.3716 0.068 Uiso 1 1 calc GR . . . .
H20C H 0.6616 0.4637 0.3948 0.068 Uiso 1 1 calc GR . . . .
C21 C 0.2860(2) 0.3877(2) 0.0897(2) 0.0255(5) Uani 1 1 d . . . . .
H21 H 0.3580 0.4078 0.0536 0.031 Uiso 1 1 calc R . . . .
C22 C 0.1874(2) 0.5004(2) 0.0325(2) 0.0282(6) Uani 1 1 d . . . . .
H22A H 0.1118 0.4844 0.0603 0.034 Uiso 1 1 calc R . . . .
H22B H 0.1952 0.5740 0.0439 0.034 Uiso 1 1 calc R . . . .
C23 C 0.1913(3) 0.5256(2) -0.0832(2) 0.0300(6) Uani 1 1 d . . . . .
H23A H 0.2647 0.5473 -0.1117 0.036 Uiso 1 1 calc R . . . .
H23B H 0.1265 0.5971 -0.1189 0.036 Uiso 1 1 calc R . . . .
C24 C 0.1827(3) 0.4127(3) -0.1041(2) 0.0312(6) Uani 1 1 d . . . . .
H24A H 0.1064 0.3952 -0.0813 0.037 Uiso 1 1 calc R . . . .
H24B H 0.1891 0.4301 -0.1792 0.037 Uiso 1 1 calc R . . . .
C25 C 0.2791(3) 0.3001(3) -0.0461(2) 0.0296(6) Uani 1 1 d . . . . .
H25A H 0.2703 0.2269 -0.0576 0.036 Uiso 1 1 calc R . . . .
H25B H 0.3550 0.3150 -0.0738 0.036 Uiso 1 1 calc R . . . .
C26 C 0.2766(3) 0.2734(2) 0.0697(2) 0.0283(6) Uani 1 1 d . . . . .
H26A H 0.3419 0.2020 0.1046 0.034 Uiso 1 1 calc R . . . .
H26B H 0.2036 0.2515 0.0989 0.034 Uiso 1 1 calc R . . . .
C27 C 0.1982(2) 0.2920(2) 0.3107(2) 0.0274(6) Uani 1 1 d . . . . .
H27 H 0.2035 0.3026 0.3774 0.033 Uiso 1 1 calc R . . . .
C28 C 0.0750(2) 0.3635(3) 0.2688(2) 0.0298(6) Uani 1 1 d . . . . .
H28A H 0.0659 0.4531 0.2506 0.036 Uiso 1 1 calc R . . . .
H28B H 0.0625 0.3507 0.2052 0.036 Uiso 1 1 calc R . . . .
C29 C -0.0154(3) 0.3204(3) 0.3487(3) 0.0351(7) Uani 1 1 d . . . . .
H29A H -0.0940 0.3654 0.3191 0.042 Uiso 1 1 calc R . . . .
H29B H -0.0071 0.3392 0.4103 0.042 Uiso 1 1 calc R . . . .
C30 C 0.0000(3) 0.1808(3) 0.3807(3) 0.0380(7) Uani 1 1 d . . . . .
H30A H -0.0561 0.1532 0.4353 0.046 Uiso 1 1 calc R . . . .
H30B H -0.0161 0.1633 0.3205 0.046 Uiso 1 1 calc R . . . .
C31 C 0.1222(3) 0.1092(3) 0.4207(3) 0.0380(7) Uani 1 1 d . . . . .
H31A H 0.1306 0.0197 0.4386 0.046 Uiso 1 1 calc R . . . .
H31B H 0.1361 0.1213 0.4843 0.046 Uiso 1 1 calc R . . . .
C32 C 0.2124(3) 0.1523(2) 0.3395(2) 0.0324(6) Uani 1 1 d . . . . .
H32A H 0.2016 0.1363 0.2771 0.039 Uiso 1 1 calc R . . . .
H32B H 0.2913 0.1057 0.3676 0.039 Uiso 1 1 calc R . . . .
C33 C 0.4445(2) 0.2335(3) 0.2609(2) 0.0306(6) Uani 1 1 d . . . . .
H33 H 0.4259 0.1605 0.2547 0.037 Uiso 1 1 calc R . . . .
C34 C 0.4844(3) 0.1932(3) 0.3726(2) 0.0341(7) Uani 1 1 d . . . . .
H34A H 0.4214 0.1684 0.4201 0.041 Uiso 1 1 calc R . . . .
H34B H 0.5013 0.2640 0.3826 0.041 Uiso 1 1 calc R . . . .
C35 C 0.5930(3) 0.0847(3) 0.3991(3) 0.0419(8) Uani 1 1 d . . . . .
H35A H 0.6192 0.0642 0.4703 0.050 Uiso 1 1 calc R . . . .
H35B H 0.5736 0.0111 0.3967 0.050 Uiso 1 1 calc R . . . .
C36 C 0.6906(3) 0.1152(4) 0.3243(3) 0.0558(10) Uani 1 1 d . . . . .
H36A H 0.7163 0.1827 0.3321 0.067 Uiso 1 1 calc R . . . .
H36B H 0.7573 0.0415 0.3405 0.067 Uiso 1 1 calc R . . . .
C37 C 0.6500(3) 0.1549(4) 0.2138(3) 0.0605(12) Uani 1 1 d . . . . .
H37A H 0.6320 0.0842 0.2047 0.073 Uiso 1 1 calc R . . . .
H37B H 0.7133 0.1782 0.1661 0.073 Uiso 1 1 calc R . . . .
C38 C 0.5430(3) 0.2641(3) 0.1859(3) 0.0459(8) Uani 1 1 d . . . . .
H38A H 0.5174 0.2844 0.1145 0.055 Uiso 1 1 calc R . . . .
H38B H 0.5627 0.3375 0.1883 0.055 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 2.4062(8) . ?
Ru1 Cl2 2.3793(7) . ?
Ru1 P1 2.4243(7) . ?
Ru1 C1 1.841(3) . ?
Ru1 C8 2.065(3) . ?
P1 C21 1.848(3) . ?
P1 C27 1.860(3) . ?
P1 C33 1.863(3) . ?
N1 C8 1.334(4) . ?
N1 C9 1.470(4) . ?
N1 C20 1.435(4) . ?
N2 C8 1.347(4) . ?
N2 C10 1.481(4) . ?
N2 C11 1.429(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.466(4) . ?
C2 C3 1.395(5) . ?
C2 C7 1.401(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.397(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.374(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.372(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.390(5) . ?
C7 H7 0.9500 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.518(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.400(5) . ?
C11 C16 1.394(5) . ?
C12 C13 1.397(5) . ?
C12 C18 1.497(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.394(5) . ?
C14 C15 1.384(5) . ?
C14 C19 1.512(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.393(5) . ?
C16 C17 1.505(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21 1.0000 . ?
C21 C22 1.539(4) . ?
C21 C26 1.542(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.528(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.530(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.526(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.525(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27 1.0000 . ?
C27 C28 1.536(4) . ?
C27 C32 1.541(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.527(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.532(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.518(5) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.536(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33 1.0000 . ?
C33 C34 1.529(4) . ?
C33 C38 1.532(4) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.533(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.521(5) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.517(6) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.526(5) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Ru1 P1 90.75(2) . . ?
Cl2 Ru1 Cl1 164.29(3) . . ?
Cl2 Ru1 P1 89.41(2) . . ?
C1 Ru1 Cl1 105.06(10) . . ?
C1 Ru1 Cl2 90.48(10) . . ?
C1 Ru1 P1 97.69(8) . . ?
C1 Ru1 C8 100.71(12) . . ?
C8 Ru1 Cl1 90.24(9) . . ?
C8 Ru1 Cl2 84.50(9) . . ?
C8 Ru1 P1 160.64(9) . . ?
C21 P1 Ru1 114.94(8) . . ?
C21 P1 C27 110.99(13) . . ?
C21 P1 C33 102.23(13) . . ?
C27 P1 Ru1 114.44(9) . . ?
C27 P1 C33 103.78(13) . . ?
C33 P1 Ru1 109.08(10) . . ?
C8 N1 C9 112.5(3) . . ?
C8 N1 C20 124.8(3) . . ?
C20 N1 C9 120.3(3) . . ?
C8 N2 C10 111.9(3) . . ?
C8 N2 C11 127.1(2) . . ?
C11 N2 C10 118.9(2) . . ?
Ru1 C1 H1 112.0 . . ?
C2 C1 Ru1 136.1(2) . . ?
C2 C1 H1 112.0 . . ?
C3 C2 C1 117.4(3) . . ?
C3 C2 C7 117.8(3) . . ?
C7 C2 C1 124.7(3) . . ?
C2 C3 H3 119.3 . . ?
C2 C3 C4 121.4(4) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.2(4) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 H5 119.7 . . ?
C6 C5 C4 120.6(4) . . ?
C6 C5 H5 119.7 . . ?
C5 C6 H6 119.8 . . ?
C5 C6 C7 120.5(4) . . ?
C7 C6 H6 119.8 . . ?
C2 C7 H7 119.8 . . ?
C6 C7 C2 120.4(4) . . ?
C6 C7 H7 119.8 . . ?
N1 C8 Ru1 121.0(2) . . ?
N1 C8 N2 108.0(2) . . ?
N2 C8 Ru1 130.6(2) . . ?
N1 C9 H9A 111.4 . . ?
N1 C9 H9B 111.4 . . ?
N1 C9 C10 101.8(3) . . ?
H9A C9 H9B 109.3 . . ?
C10 C9 H9A 111.4 . . ?
C10 C9 H9B 111.4 . . ?
N2 C10 C9 101.5(2) . . ?
N2 C10 H10A 111.5 . . ?
N2 C10 H10B 111.5 . . ?
C9 C10 H10A 111.5 . . ?
C9 C10 H10B 111.5 . . ?
H10A C10 H10B 109.3 . . ?
C12 C11 N2 118.2(3) . . ?
C16 C11 N2 119.4(3) . . ?
C16 C11 C12 122.2(3) . . ?
C11 C12 C18 121.4(3) . . ?
C13 C12 C11 117.7(3) . . ?
C13 C12 C18 120.9(3) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 C12 121.6(4) . . ?
C14 C13 H13 119.2 . . ?
C13 C14 C19 119.2(4) . . ?
C15 C14 C13 118.7(3) . . ?
C15 C14 C19 122.1(4) . . ?
C14 C15 H15 119.0 . . ?
C14 C15 C16 122.1(3) . . ?
C16 C15 H15 119.0 . . ?
C11 C16 C17 120.9(3) . . ?
C15 C16 C11 117.8(3) . . ?
C15 C16 C17 121.4(3) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C12 C18 H18A 109.5 . . ?
C12 C18 H18B 109.5 . . ?
C12 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N1 C20 H20A 109.5 . . ?
N1 C20 H20B 109.5 . . ?
N1 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
P1 C21 H21 104.8 . . ?
C22 C21 P1 115.5(2) . . ?
C22 C21 H21 104.8 . . ?
C22 C21 C26 110.0(2) . . ?
C26 C21 P1 115.53(18) . . ?
C26 C21 H21 104.8 . . ?
C21 C22 H22A 109.6 . . ?
C21 C22 H22B 109.6 . . ?
H22A C22 H22B 108.1 . . ?
C23 C22 C21 110.2(2) . . ?
C23 C22 H22A 109.6 . . ?
C23 C22 H22B 109.6 . . ?
C22 C23 H23A 109.4 . . ?
C22 C23 H23B 109.4 . . ?
C22 C23 C24 111.3(2) . . ?
H23A C23 H23B 108.0 . . ?
C24 C23 H23A 109.4 . . ?
C24 C23 H23B 109.4 . . ?
C23 C24 H24A 109.6 . . ?
C23 C24 H24B 109.6 . . ?
H24A C24 H24B 108.1 . . ?
C25 C24 C23 110.1(2) . . ?
C25 C24 H24A 109.6 . . ?
C25 C24 H24B 109.6 . . ?
C24 C25 H25A 109.3 . . ?
C24 C25 H25B 109.3 . . ?
H25A C25 H25B 108.0 . . ?
C26 C25 C24 111.6(2) . . ?
C26 C25 H25A 109.3 . . ?
C26 C25 H25B 109.3 . . ?
C21 C26 H26A 109.6 . . ?
C21 C26 H26B 109.6 . . ?
C25 C26 C21 110.4(2) . . ?
C25 C26 H26A 109.6 . . ?
C25 C26 H26B 109.6 . . ?
H26A C26 H26B 108.1 . . ?
P1 C27 H27 105.7 . . ?
C28 C27 P1 111.99(19) . . ?
C28 C27 H27 105.7 . . ?
C28 C27 C32 109.5(2) . . ?
C32 C27 P1 117.4(2) . . ?
C32 C27 H27 105.7 . . ?
C27 C28 H28A 109.4 . . ?
C27 C28 H28B 109.4 . . ?
H28A C28 H28B 108.0 . . ?
C29 C28 C27 111.1(2) . . ?
C29 C28 H28A 109.4 . . ?
C29 C28 H28B 109.4 . . ?
C28 C29 H29A 109.6 . . ?
C28 C29 H29B 109.6 . . ?
C28 C29 C30 110.2(3) . . ?
H29A C29 H29B 108.1 . . ?
C30 C29 H29A 109.6 . . ?
C30 C29 H29B 109.6 . . ?
C29 C30 H30A 109.4 . . ?
C29 C30 H30B 109.4 . . ?
H30A C30 H30B 108.0 . . ?
C31 C30 C29 111.0(2) . . ?
C31 C30 H30A 109.4 . . ?
C31 C30 H30B 109.4 . . ?
C30 C31 H31A 109.4 . . ?
C30 C31 H31B 109.4 . . ?
C30 C31 C32 111.1(3) . . ?
H31A C31 H31B 108.0 . . ?
C32 C31 H31A 109.4 . . ?
C32 C31 H31B 109.4 . . ?
C27 C32 H32A 109.8 . . ?
C27 C32 H32B 109.8 . . ?
C31 C32 C27 109.4(2) . . ?
C31 C32 H32A 109.8 . . ?
C31 C32 H32B 109.8 . . ?
H32A C32 H32B 108.2 . . ?
P1 C33 H33 106.9 . . ?
C34 C33 P1 113.1(2) . . ?
C34 C33 H33 106.9 . . ?
C34 C33 C38 110.6(3) . . ?
C38 C33 P1 112.2(2) . . ?
C38 C33 H33 106.9 . . ?
C33 C34 H34A 109.4 . . ?
C33 C34 H34B 109.4 . . ?
C33 C34 C35 111.3(3) . . ?
H34A C34 H34B 108.0 . . ?
C35 C34 H34A 109.4 . . ?
C35 C34 H34B 109.4 . . ?
C34 C35 H35A 109.3 . . ?
C34 C35 H35B 109.3 . . ?
H35A C35 H35B 108.0 . . ?
C36 C35 C34 111.6(3) . . ?
C36 C35 H35A 109.3 . . ?
C36 C35 H35B 109.3 . . ?
C35 C36 H36A 109.6 . . ?
C35 C36 H36B 109.6 . . ?
H36A C36 H36B 108.1 . . ?
C37 C36 C35 110.3(3) . . ?
C37 C36 H36A 109.6 . . ?
C37 C36 H36B 109.6 . . ?
C36 C37 H37A 109.2 . . ?
C36 C37 H37B 109.2 . . ?
C36 C37 C38 112.1(4) . . ?
H37A C37 H37B 107.9 . . ?
C38 C37 H37A 109.2 . . ?
C38 C37 H37B 109.2 . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
C37 C38 C33 110.8(3) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 108.1 . . ?

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 C21 C22 -55.0(2) . . . . ?
Ru1 P1 C21 C26 174.57(17) . . . . ?
Ru1 P1 C27 C28 81.9(2) . . . . ?
Ru1 P1 C27 C32 -150.21(19) . . . . ?
Ru1 P1 C33 C34 57.8(2) . . . . ?
Ru1 P1 C33 C38 -68.1(3) . . . . ?
Ru1 C1 C2 C3 178.2(2) . . . . ?
Ru1 C1 C2 C7 0.5(5) . . . . ?
Cl1 Ru1 C1 C2 -6.8(3) . . . . ?
Cl2 Ru1 C1 C2 175.6(3) . . . . ?
P1 Ru1 C1 C2 86.1(3) . . . . ?
P1 C21 C22 C23 169.39(18) . . . . ?
P1 C21 C26 C25 -169.79(19) . . . . ?
P1 C27 C28 C29 -169.2(2) . . . . ?
P1 C27 C32 C31 172.4(2) . . . . ?
P1 C33 C34 C35 178.1(2) . . . . ?
P1 C33 C38 C37 -177.4(3) . . . . ?
N1 C9 C10 N2 -19.5(3) . . . . ?
N2 C11 C12 C13 -177.5(3) . . . . ?
N2 C11 C12 C18 3.0(4) . . . . ?
N2 C11 C16 C15 178.0(3) . . . . ?
N2 C11 C16 C17 -3.3(4) . . . . ?
C1 C2 C3 C4 -175.4(3) . . . . ?
C1 C2 C7 C6 176.0(3) . . . . ?
C2 C3 C4 C5 -0.8(5) . . . . ?
C3 C2 C7 C6 -1.7(5) . . . . ?
C3 C4 C5 C6 -1.6(5) . . . . ?
C4 C5 C6 C7 2.4(6) . . . . ?
C5 C6 C7 C2 -0.7(5) . . . . ?
C7 C2 C3 C4 2.4(5) . . . . ?
C8 Ru1 C1 C2 -99.9(3) . . . . ?
C8 N1 C9 C10 18.4(4) . . . . ?
C8 N2 C10 C9 16.8(4) . . . . ?
C8 N2 C11 C12 -109.0(4) . . . . ?
C8 N2 C11 C16 74.5(4) . . . . ?
C9 N1 C8 Ru1 164.6(2) . . . . ?
C9 N1 C8 N2 -8.4(4) . . . . ?
C10 N2 C8 Ru1 -178.2(2) . . . . ?
C10 N2 C8 N1 -6.0(4) . . . . ?
C10 N2 C11 C12 88.4(4) . . . . ?
C10 N2 C11 C16 -88.1(4) . . . . ?
C11 N2 C8 Ru1 18.2(5) . . . . ?
C11 N2 C8 N1 -169.6(3) . . . . ?
C11 N2 C10 C9 -178.1(3) . . . . ?
C11 C12 C13 C14 0.4(4) . . . . ?
C12 C11 C16 C15 1.5(4) . . . . ?
C12 C11 C16 C17 -179.7(3) . . . . ?
C12 C13 C14 C15 -0.3(5) . . . . ?
C12 C13 C14 C19 -178.8(3) . . . . ?
C13 C14 C15 C16 0.9(5) . . . . ?
C14 C15 C16 C11 -1.5(4) . . . . ?
C14 C15 C16 C17 179.8(3) . . . . ?
C16 C11 C12 C13 -1.0(4) . . . . ?
C16 C11 C12 C18 179.5(3) . . . . ?
C18 C12 C13 C14 179.9(3) . . . . ?
C19 C14 C15 C16 179.3(3) . . . . ?
C20 N1 C8 Ru1 2.5(5) . . . . ?
C20 N1 C8 N2 -170.6(3) . . . . ?
C20 N1 C9 C10 -178.5(3) . . . . ?
C21 P1 C27 C28 -50.2(2) . . . . ?
C21 P1 C27 C32 77.7(2) . . . . ?
C21 P1 C33 C34 179.9(2) . . . . ?
C21 P1 C33 C38 54.0(3) . . . . ?
C21 C22 C23 C24 57.8(3) . . . . ?
C22 C21 C26 C25 57.2(3) . . . . ?
C22 C23 C24 C25 -56.7(3) . . . . ?
C23 C24 C25 C26 56.4(3) . . . . ?
C24 C25 C26 C21 -57.1(3) . . . . ?
C26 C21 C22 C23 -57.6(3) . . . . ?
C27 P1 C21 C22 76.8(2) . . . . ?
C27 P1 C21 C26 -53.6(2) . . . . ?
C27 P1 C33 C34 -64.6(2) . . . . ?
C27 P1 C33 C38 169.5(2) . . . . ?
C27 C28 C29 C30 -57.1(3) . . . . ?
C28 C27 C32 C31 -58.6(3) . . . . ?
C28 C29 C30 C31 56.0(4) . . . . ?
C29 C30 C31 C32 -57.2(4) . . . . ?
C30 C31 C32 C27 58.4(3) . . . . ?
C32 C27 C28 C29 58.8(3) . . . . ?
C33 P1 C21 C22 -173.02(19) . . . . ?
C33 P1 C21 C26 56.6(2) . . . . ?
C33 P1 C27 C28 -159.3(2) . . . . ?
C33 P1 C27 C32 -31.4(3) . . . . ?
C33 C34 C35 C36 55.7(4) . . . . ?
C34 C33 C38 C37 55.3(4) . . . . ?
C34 C35 C36 C37 -55.4(5) . . . . ?
C35 C36 C37 C38 56.2(5) . . . . ?
C36 C37 C38 C33 -56.5(5) . . . . ?
C38 C33 C34 C35 -55.2(3) . . . . ?

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 6 -1 0.0082 5.0000 6.0000 -0.9998 0.2182 0.7792 -0.5670
4 -5 -5 0.0391 4.0000 -5.0000 -4.9998 0.0911 0.5512 0.8396
-3 6 5 0.0228 -3.0000 6.0000 4.9999 -0.0812 -0.4082 -0.9288
-5 -6 1 0.0295 -5.0000 -6.0000 0.9998 -0.2182 -0.7792 0.5670
-2 6 0 0.0242 -2.0000 6.0000 -0.0001 0.4324 -0.0907 -0.8513
4 2 8 0.0485 4.0000 2.0000 8.0001 -0.9696 0.2050 -0.1601
3 -4 3 0.0466 3.0000 -4.0000 3.0001 -0.7020 0.1388 0.6106
-3 -5 -8 0.0482 -3.0000 -5.0000 -8.0001 0.7534 -0.1596 0.5858
3 5 8 0.0368 3.0000 5.0000 8.0001 -0.7534 0.1596 -0.5858
-4 0 -7 0.0413 -4.0000 -0.0000 -7.0001 0.9706 -0.1959 -0.1049
2 -6 0 0.0418 2.0000 -6.0000 0.0001 -0.4324 0.0907 0.8513
-7 -2 4 0.0295 -7.0000 -2.0001 3.9997 -0.2350 -1.0381 -0.0497
6 0 -5 0.0239 6.0000 0.0000 -4.9997 0.2806 0.9105 0.2752


_ins_header                      
;
TITL FV089 in P-1 
REM P-1 (#2 in standard setting)
CELL 1.54184  11.987287  12.075808  13.990677  67.5749  84.7809  74.4483
ZERR    4.00   0.000469   0.000403   0.000600   0.0036   0.0033   0.0032
LATT  1
SFAC C H N P Cl Ru
UNIT 80.00 80.00 8.00 4.00 8.00 4.00
TREF
HKLF 4
END
;
_olex2_date_sample_data_collection 2014-11-25
_olex2_exptl_crystal_mounting_method 'mounted on a nylon loop'
_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_fv071
_database_code_depnum_ccdc_archive 'CCDC 1049495'
_audit_update_record             
;
2015-02-14 deposited with the CCDC.
2015-05-15 downloaded from the CCDC.
;
_audit_creation_date             2014-07-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.07.22 svn.r2960 for OlexSys, GUI svn.r4862)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '2(C51 H69 Cl2 N2 P Ru), C H2 Cl2'
_chemical_formula_sum            'C103 H140 Cl6 N4 P2 Ru2'
_chemical_formula_weight         1910.97
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ru1 C51 H69 Cl2 N2 P1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   33.7446(6)
_cell_length_b                   14.6670(3)
_cell_length_c                   19.0468(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.2889(14)
_cell_angle_gamma                90
_cell_volume                     9400.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13228
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.7300
_cell_measurement_theta_min      3.0390
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.575
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.985
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
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)
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4024.0
_exptl_crystal_size_max          0.431
_exptl_crystal_size_mid          0.1352
_exptl_crystal_size_min          0.1048
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0783
_diffrn_reflns_av_unetI/netI     0.0880
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.879
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            55212
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.879
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.778
_diffrn_reflns_theta_min         3.041
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 10.4839
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.879
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   21.00   86.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       10.3260 -160.0000   24.0000 65

#__ type_ start__ end____ width___ exp.time_
  2 omega    5.00   30.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       10.3260 -118.0000  176.0000 25

#__ type_ start__ end____ width___ exp.time_
  3 omega  -89.00  -64.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -10.9510  160.0000   55.0000 25

#__ type_ start__ end____ width___ exp.time_
  4 omega    0.00   27.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       10.3260  -99.0000   90.0000 27

#__ type_ start__ end____ width___ exp.time_
  5 omega  -16.00   86.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       10.3260   77.0000 -180.0000 102

#__ type_ start__ end____ width___ exp.time_
  6 omega  -44.00  -18.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       10.3260  -38.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
  7 omega   32.00   84.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       10.3260   38.0000  -90.0000 52

#__ type_ start__ end____ width___ exp.time_
  8 omega   44.00   78.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       10.3260   57.0000  150.0000 34

#__ type_ start__ end____ width___ exp.time_
  9 omega   11.00   38.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -10.9510   38.0000 -180.0000 27

#__ type_ start__ end____ width___ exp.time_
 10 omega  -14.00   34.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       10.3260   38.0000   90.0000 48
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0060648000
_diffrn_orient_matrix_UB_12      0.0369842000
_diffrn_orient_matrix_UB_13      -0.0222579000
_diffrn_orient_matrix_UB_21      0.0029467000
_diffrn_orient_matrix_UB_22      0.0304175000
_diffrn_orient_matrix_UB_23      0.0288776000
_diffrn_orient_matrix_UB_31      0.0199716000
_diffrn_orient_matrix_UB_32      0.0067494000
_diffrn_orient_matrix_UB_33      -0.0080774000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8243
_reflns_number_total             11830
_reflns_odcompleteness_completeness 99.76
_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 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.887
_refine_diff_density_min         -1.291
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     531
_refine_ls_number_reflns         11830
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0991
_refine_ls_R_factor_gt           0.0576
_refine_ls_restrained_S_all      1.052
_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)+(0.0403P)²+27.2294P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1080
_refine_ls_wR_factor_ref         0.1252
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H1AA(0.5) H1AB(0.5)
3.a Ternary CH refined with riding coordinates:
 C46(H46), C40(H40), C34(H34), C28(H28)
3.b Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B), C44(H44A,H44B), C47(H47A,H47B), C49(H49A,H49B), C51(H51A,
 H51B), C42(H42A,H42B), C33(H33A,H33B), C39(H39A,H39B), C41(H41A,H41B),
 C50(H50A,H50B), C35(H35A,H35B), C18(H18A,H18B), C32(H32A,H32B), C17(H17A,H17B),
  C30(H30A,H30B), C48(H48A,H48B), C31(H31A,H31B), C45(H45A,H45B), C38(H38A,
 H38B), C36(H36A,H36B), C37(H37A,H37B), C43(H43A,H43B), C1A(H1AA,H1AB)
3.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C2(H2), C21(H21), C8(H8), C23(H23), C14(H14), C11(H11), C13(H13),
 C12(H12), C15(H15), C5(H5), C6(H6)
3.d Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.13617(2) 0.77555(2) 0.18964(2) 0.01542(8) Uani 1 1 d . . . . .
P1 P 0.18209(3) 0.90368(6) 0.17390(4) 0.01630(19) Uani 1 1 d . . . . .
Cl2 Cl 0.19015(2) 0.66856(6) 0.18579(4) 0.02196(19) Uani 1 1 d . . . . .
Cl1 Cl 0.08740(2) 0.87140(6) 0.23858(4) 0.02045(18) Uani 1 1 d . . . . .
C1 C 0.11588(9) 0.7808(2) 0.09641(17) 0.0165(7) Uani 1 1 d . . . . .
C10 C 0.04704(10) 0.8852(2) -0.04711(18) 0.0213(7) Uani 1 1 d . . . . .
C16 C 0.10421(10) 0.6690(2) 0.22831(17) 0.0192(7) Uani 1 1 d . . . . .
C46 C 0.19240(10) 0.9215(2) 0.07947(17) 0.0190(7) Uani 1 1 d . . . . .
H46 H 0.1661 0.9156 0.0521 0.023 Uiso 1 1 calc R . . . .
C3 C 0.07660(10) 0.8354(2) -0.00117(17) 0.0179(7) Uani 1 1 d . . . . .
C4 C 0.10275(10) 0.7635(2) -0.02594(17) 0.0176(7) Uani 1 1 d . . . . .
C25 C 0.01112(11) 0.7255(3) 0.1510(2) 0.0282(8) Uani 1 1 d . . . . .
H25A H -0.0018 0.6909 0.1869 0.042 Uiso 1 1 calc GR . . . .
H25B H -0.0086 0.7633 0.1243 0.042 Uiso 1 1 calc GR . . . .
H25C H 0.0318 0.7647 0.1739 0.042 Uiso 1 1 calc GR . . . .
C29 C 0.10598(11) 0.7429(3) 0.40282(19) 0.0258(8) Uani 1 1 d . . . . .
H29A H 0.0911 0.6954 0.4268 0.031 Uiso 1 1 calc R . . . .
H29B H 0.0865 0.7836 0.3771 0.031 Uiso 1 1 calc R . . . .
C9 C 0.12662(10) 0.7298(2) 0.03208(17) 0.0179(7) Uani 1 1 d . . . . .
C40 C 0.23074(9) 0.8791(2) 0.22134(17) 0.0171(7) Uani 1 1 d . . . . .
H40 H 0.2419 0.8267 0.1957 0.021 Uiso 1 1 calc R . . . .
C34 C 0.16822(11) 1.0201(2) 0.19959(19) 0.0222(8) Uani 1 1 d . . . . .
H34 H 0.1906 1.0600 0.1868 0.027 Uiso 1 1 calc R . . . .
C7 C 0.15607(10) 0.6257(2) -0.04670(19) 0.0230(8) Uani 1 1 d . . . . .
H7 H 0.1747 0.5790 -0.0544 0.028 Uiso 1 1 calc R . . . .
C19 C 0.06278(10) 0.6076(2) 0.12399(18) 0.0194(7) Uani 1 1 d . . . . .
C44 C 0.26657(11) 0.8091(3) 0.3298(2) 0.0282(9) Uani 1 1 d . . . . .
H44A H 0.2747 0.7550 0.3034 0.034 Uiso 1 1 calc R . . . .
H44B H 0.2636 0.7903 0.3790 0.034 Uiso 1 1 calc R . . . .
C47 C 0.21810(10) 0.8444(2) 0.05308(18) 0.0212(8) Uani 1 1 d . . . . .
H47A H 0.2456 0.8503 0.0746 0.025 Uiso 1 1 calc R . . . .
H47B H 0.2075 0.7848 0.0673 0.025 Uiso 1 1 calc R . . . .
C2 C 0.08435(10) 0.8446(2) 0.06938(18) 0.0203(7) Uani 1 1 d . . . . .
H2 H 0.0712 0.8866 0.0978 0.024 Uiso 1 1 calc R . . . .
C49 C 0.23454(11) 0.9392(3) -0.05070(19) 0.0265(8) Uani 1 1 d . . . . .
H49A H 0.2627 0.9457 -0.0327 0.032 Uiso 1 1 calc R . . . .
H49B H 0.2333 0.9412 -0.1028 0.032 Uiso 1 1 calc R . . . .
C51 C 0.20938(11) 1.0139(2) 0.05710(19) 0.0246(8) Uani 1 1 d . . . . .
H51A H 0.1927 1.0641 0.0731 0.029 Uiso 1 1 calc R . . . .
H51B H 0.2366 1.0218 0.0794 0.029 Uiso 1 1 calc R . . . .
N2 N 0.07763(9) 0.6109(2) 0.19666(15) 0.0225(7) Uani 1 1 d . . . . .
C24 C 0.02970(10) 0.6604(2) 0.10181(18) 0.0201(7) Uani 1 1 d . . . . .
C21 C 0.06281(10) 0.5389(2) 0.01030(19) 0.0225(8) Uani 1 1 d . . . . .
H21 H 0.0740 0.4975 -0.0211 0.027 Uiso 1 1 calc R . . . .
C8 C 0.15374(10) 0.6610(2) 0.02179(19) 0.0221(8) Uani 1 1 d . . . . .
H8 H 0.1704 0.6380 0.0601 0.027 Uiso 1 1 calc R . . . .
C26 C 0.11419(11) 0.4864(3) 0.1042(2) 0.0298(9) Uani 1 1 d . . . . .
H26A H 0.1328 0.5224 0.1348 0.045 Uiso 1 1 calc GR . . . .
H26B H 0.1276 0.4646 0.0635 0.045 Uiso 1 1 calc GR . . . .
H26C H 0.1049 0.4342 0.1305 0.045 Uiso 1 1 calc GR . . . .
N1 N 0.10862(9) 0.6467(2) 0.29711(15) 0.0240(7) Uani 1 1 d . . . . .
C23 C 0.01431(10) 0.6511(2) 0.03216(18) 0.0218(8) Uani 1 1 d . . . . .
H23 H -0.0080 0.6868 0.0160 0.026 Uiso 1 1 calc R . . . .
C20 C 0.07930(10) 0.5449(2) 0.07926(19) 0.0219(8) Uani 1 1 d . . . . .
C42 C 0.30248(11) 0.9182(3) 0.2546(2) 0.0311(9) Uani 1 1 d . . . . .
H42A H 0.3120 0.8685 0.2249 0.037 Uiso 1 1 calc R . . . .
H42B H 0.3224 0.9678 0.2559 0.037 Uiso 1 1 calc R . . . .
C22 C 0.03052(10) 0.5915(2) -0.01418(18) 0.0216(8) Uani 1 1 d . . . . .
C33 C 0.16459(12) 0.6388(3) 0.3883(2) 0.0309(9) Uani 1 1 d . . . . .
H33A H 0.1522 0.5860 0.4107 0.037 Uiso 1 1 calc R . . . .
H33B H 0.1823 0.6150 0.3534 0.037 Uiso 1 1 calc R . . . .
C14 C 0.03036(12) 0.9785(3) -0.1506(2) 0.0338(10) Uani 1 1 d . . . . .
H14 H 0.0387 1.0110 -0.1901 0.041 Uiso 1 1 calc R . . . .
C39 C 0.16429(12) 1.0366(3) 0.2769(2) 0.0302(9) Uani 1 1 d . . . . .
H39A H 0.1882 1.0136 0.3046 0.036 Uiso 1 1 calc R . . . .
H39B H 0.1409 1.0034 0.2921 0.036 Uiso 1 1 calc R . . . .
C41 C 0.26264(11) 0.9542(3) 0.2215(2) 0.0275(8) Uani 1 1 d . . . . .
H41A H 0.2658 0.9744 0.1727 0.033 Uiso 1 1 calc R . . . .
H41B H 0.2542 1.0074 0.2487 0.033 Uiso 1 1 calc R . . . .
C50 C 0.21033(11) 1.0176(3) -0.02353(19) 0.0267(8) Uani 1 1 d . . . . .
H50A H 0.1828 1.0145 -0.0455 0.032 Uiso 1 1 calc R . . . .
H50B H 0.2221 1.0762 -0.0372 0.032 Uiso 1 1 calc R . . . .
C27 C 0.01369(12) 0.5849(3) -0.09035(19) 0.0294(9) Uani 1 1 d . . . . .
H27A H 0.0339 0.6040 -0.1216 0.044 Uiso 1 1 calc GR . . . .
H27B H -0.0096 0.6247 -0.0975 0.044 Uiso 1 1 calc GR . . . .
H27C H 0.0059 0.5218 -0.1010 0.044 Uiso 1 1 calc GR . . . .
C35 C 0.13140(10) 1.0553(2) 0.15585(19) 0.0224(8) Uani 1 1 d . . . . .
H35A H 0.1075 1.0229 0.1697 0.027 Uiso 1 1 calc R . . . .
H35B H 0.1341 1.0434 0.1053 0.027 Uiso 1 1 calc R . . . .
C11 C 0.00688(11) 0.8876(3) -0.03287(19) 0.0247(8) Uani 1 1 d . . . . .
H11 H -0.0013 0.8582 0.0081 0.030 Uiso 1 1 calc R . . . .
C28 C 0.13208(11) 0.6980(2) 0.35086(18) 0.0229(8) Uani 1 1 d . . . . .
H28 H 0.1457 0.7480 0.3263 0.028 Uiso 1 1 calc R . . . .
C13 C -0.00915(12) 0.9778(3) -0.13653(19) 0.0300(9) Uani 1 1 d . . . . .
H13 H -0.0283 1.0084 -0.1672 0.036 Uiso 1 1 calc R . . . .
C18 C 0.06431(13) 0.5406(3) 0.2449(2) 0.0359(10) Uani 1 1 d . . . . .
H18A H 0.0745 0.4796 0.2329 0.043 Uiso 1 1 calc R . . . .
H18B H 0.0349 0.5383 0.2437 0.043 Uiso 1 1 calc R . . . .
C12 C -0.02104(11) 0.9322(3) -0.0773(2) 0.0286(9) Uani 1 1 d . . . . .
H12 H -0.0482 0.9317 -0.0676 0.034 Uiso 1 1 calc R . . . .
C32 C 0.18907(12) 0.6933(3) 0.4443(2) 0.0346(10) Uani 1 1 d . . . . .
H32A H 0.2082 0.6521 0.4704 0.041 Uiso 1 1 calc R . . . .
H32B H 0.2045 0.7405 0.4211 0.041 Uiso 1 1 calc R . . . .
C17 C 0.08215(12) 0.5721(3) 0.31581(19) 0.0265(8) Uani 1 1 d . . . . .
H17A H 0.0614 0.5944 0.3456 0.032 Uiso 1 1 calc R . . . .
H17B H 0.0973 0.5226 0.3408 0.032 Uiso 1 1 calc R . . . .
C30 C 0.13124(12) 0.7983(3) 0.4578(2) 0.0326(9) Uani 1 1 d . . . . .
H30A H 0.1441 0.8494 0.4344 0.039 Uiso 1 1 calc R . . . .
H30B H 0.1139 0.8244 0.4924 0.039 Uiso 1 1 calc R . . . .
C48 C 0.21838(11) 0.8481(3) -0.02679(18) 0.0256(8) Uani 1 1 d . . . . .
H48A H 0.1910 0.8395 -0.0483 0.031 Uiso 1 1 calc R . . . .
H48B H 0.2351 0.7980 -0.0431 0.031 Uiso 1 1 calc R . . . .
C31 C 0.16301(13) 0.7389(3) 0.4961(2) 0.0346(10) Uani 1 1 d . . . . .
H31A H 0.1501 0.6916 0.5236 0.042 Uiso 1 1 calc R . . . .
H31B H 0.1798 0.7770 0.5294 0.042 Uiso 1 1 calc R . . . .
C15 C 0.05800(11) 0.9310(3) -0.1065(2) 0.0296(9) Uani 1 1 d . . . . .
H15 H 0.0850 0.9300 -0.1173 0.036 Uiso 1 1 calc R . . . .
C45 C 0.22675(10) 0.8443(3) 0.29695(18) 0.0241(8) Uani 1 1 d . . . . .
H45A H 0.2172 0.8944 0.3262 0.029 Uiso 1 1 calc R . . . .
H45B H 0.2069 0.7946 0.2960 0.029 Uiso 1 1 calc R . . . .
C38 C 0.15947(14) 1.1398(3) 0.2903(2) 0.0382(10) Uani 1 1 d . . . . .
H38A H 0.1552 1.1499 0.3405 0.046 Uiso 1 1 calc R . . . .
H38B H 0.1842 1.1719 0.2798 0.046 Uiso 1 1 calc R . . . .
C36 C 0.12676(14) 1.1586(3) 0.1680(2) 0.0369(10) Uani 1 1 d . . . . .
H36A H 0.1496 1.1912 0.1501 0.044 Uiso 1 1 calc R . . . .
H36B H 0.1022 1.1805 0.1415 0.044 Uiso 1 1 calc R . . . .
C37 C 0.12469(14) 1.1789(3) 0.2448(2) 0.0413(11) Uani 1 1 d . . . . .
H37A H 0.0997 1.1535 0.2607 0.050 Uiso 1 1 calc R . . . .
H37B H 0.1240 1.2458 0.2515 0.050 Uiso 1 1 calc R . . . .
C43 C 0.29885(11) 0.8826(3) 0.3287(2) 0.0296(9) Uani 1 1 d . . . . .
H43A H 0.2923 0.9337 0.3597 0.036 Uiso 1 1 calc R . . . .
H43B H 0.3247 0.8567 0.3471 0.036 Uiso 1 1 calc R . . . .
C5 C 0.10439(10) 0.7274(2) -0.09273(18) 0.0214(7) Uani 1 1 d . . . . .
H5 H 0.0873 0.7493 -0.1310 0.026 Uiso 1 1 calc R . . . .
C6 C 0.13187(11) 0.6577(2) -0.10249(19) 0.0231(8) Uani 1 1 d . . . . .
H6 H 0.1338 0.6325 -0.1480 0.028 Uiso 1 1 calc R . . . .
Cl3 Cl 0.04027(5) 0.29754(14) 0.23127(9) 0.0877(5) Uani 1 1 d . . . . .
C1A C 0.0000 0.2342(6) 0.2500 0.111(4) Uani 1 2 d S T P . .
H1AA H -0.0076 0.1944 0.2092 0.134 Uiso 0.5 1 calc R . . . .
H1AB H 0.0076 0.1944 0.2908 0.134 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
Ru1 P1 2.4682(9) . ?
Ru1 Cl2 2.4094(9) . ?
Ru1 Cl1 2.4047(8) . ?
Ru1 C1 1.856(3) . ?
Ru1 C16 2.066(3) . ?
P1 C46 1.876(3) . ?
P1 C40 1.849(3) . ?
P1 C34 1.846(3) . ?
C1 C9 1.504(5) . ?
C1 C2 1.480(5) . ?
C10 C3 1.471(5) . ?
C10 C11 1.402(5) . ?
C10 C15 1.390(5) . ?
C16 N2 1.346(4) . ?
C16 N1 1.348(4) . ?
C46 C47 1.533(5) . ?
C46 C51 1.543(5) . ?
C3 C4 1.475(5) . ?
C3 C2 1.357(5) . ?
C4 C9 1.408(5) . ?
C4 C5 1.383(5) . ?
C25 C24 1.507(5) . ?
C29 C28 1.523(5) . ?
C29 C30 1.534(5) . ?
C9 C8 1.386(5) . ?
C40 C41 1.540(5) . ?
C40 C45 1.543(5) . ?
C34 C39 1.507(5) . ?
C34 C35 1.533(5) . ?
C7 C8 1.411(5) . ?
C7 C6 1.374(5) . ?
C19 N2 1.437(4) . ?
C19 C24 1.398(5) . ?
C19 C20 1.398(5) . ?
C44 C45 1.528(5) . ?
C44 C43 1.534(5) . ?
C47 C48 1.523(5) . ?
C49 C50 1.523(5) . ?
C49 C48 1.525(5) . ?
C51 C50 1.539(5) . ?
N2 C18 1.473(5) . ?
C24 C23 1.395(5) . ?
C21 C20 1.391(5) . ?
C21 C22 1.387(5) . ?
C26 C20 1.504(5) . ?
N1 C28 1.456(4) . ?
N1 C17 1.472(4) . ?
C23 C22 1.383(5) . ?
C42 C41 1.535(5) . ?
C42 C43 1.518(5) . ?
C22 C27 1.521(5) . ?
C33 C28 1.533(5) . ?
C33 C32 1.525(5) . ?
C14 C13 1.379(5) . ?
C14 C15 1.394(5) . ?
C39 C38 1.545(6) . ?
C35 C36 1.541(5) . ?
C11 C12 1.383(5) . ?
C13 C12 1.395(5) . ?
C18 C17 1.511(5) . ?
C32 C31 1.525(6) . ?
C30 C31 1.524(6) . ?
C38 C37 1.517(6) . ?
C36 C37 1.501(6) . ?
C5 C6 1.402(5) . ?
Cl3 C1A 1.706(5) . ?
C1A Cl3 1.706(5) 2 ?

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
Cl2 Ru1 P1 90.53(3) . . ?
Cl1 Ru1 P1 93.21(3) . . ?
Cl1 Ru1 Cl2 158.96(3) . . ?
C1 Ru1 P1 92.41(10) . . ?
C1 Ru1 Cl2 102.93(10) . . ?
C1 Ru1 Cl1 97.60(10) . . ?
C1 Ru1 C16 101.98(14) . . ?
C16 Ru1 P1 165.61(10) . . ?
C16 Ru1 Cl2 86.21(9) . . ?
C16 Ru1 Cl1 85.05(9) . . ?
C46 P1 Ru1 112.70(11) . . ?
C40 P1 Ru1 109.57(11) . . ?
C40 P1 C46 105.92(15) . . ?
C34 P1 Ru1 119.88(12) . . ?
C34 P1 C46 101.18(16) . . ?
C34 P1 C40 106.49(16) . . ?
C9 C1 Ru1 131.6(2) . . ?
C2 C1 Ru1 124.3(2) . . ?
C2 C1 C9 104.0(3) . . ?
C11 C10 C3 121.3(3) . . ?
C15 C10 C3 121.0(3) . . ?
C15 C10 C11 117.7(3) . . ?
N2 C16 Ru1 131.9(2) . . ?
N2 C16 N1 107.6(3) . . ?
N1 C16 Ru1 120.5(3) . . ?
C47 C46 P1 111.2(2) . . ?
C47 C46 C51 109.0(3) . . ?
C51 C46 P1 119.1(2) . . ?
C10 C3 C4 124.1(3) . . ?
C2 C3 C10 127.7(3) . . ?
C2 C3 C4 108.2(3) . . ?
C9 C4 C3 108.7(3) . . ?
C5 C4 C3 129.3(3) . . ?
C5 C4 C9 121.9(3) . . ?
C28 C29 C30 110.8(3) . . ?
C4 C9 C1 107.8(3) . . ?
C8 C9 C1 132.8(3) . . ?
C8 C9 C4 119.3(3) . . ?
C41 C40 P1 117.2(2) . . ?
C41 C40 C45 110.1(3) . . ?
C45 C40 P1 112.6(2) . . ?
C39 C34 P1 116.7(3) . . ?
C39 C34 C35 110.4(3) . . ?
C35 C34 P1 112.3(2) . . ?
C6 C7 C8 121.3(3) . . ?
C24 C19 N2 119.0(3) . . ?
C20 C19 N2 118.9(3) . . ?
C20 C19 C24 121.8(3) . . ?
C45 C44 C43 111.2(3) . . ?
C48 C47 C46 110.3(3) . . ?
C3 C2 C1 111.2(3) . . ?
C50 C49 C48 110.3(3) . . ?
C50 C51 C46 110.0(3) . . ?
C16 N2 C19 128.7(3) . . ?
C16 N2 C18 112.8(3) . . ?
C19 N2 C18 118.4(3) . . ?
C19 C24 C25 121.5(3) . . ?
C23 C24 C25 120.7(3) . . ?
C23 C24 C19 117.7(3) . . ?
C22 C21 C20 122.1(3) . . ?
C9 C8 C7 118.7(3) . . ?
C16 N1 C28 125.0(3) . . ?
C16 N1 C17 113.0(3) . . ?
C28 N1 C17 121.4(3) . . ?
C22 C23 C24 122.1(3) . . ?
C19 C20 C26 121.4(3) . . ?
C21 C20 C19 117.9(3) . . ?
C21 C20 C26 120.7(3) . . ?
C43 C42 C41 111.7(3) . . ?
C21 C22 C27 120.9(3) . . ?
C23 C22 C21 118.3(3) . . ?
C23 C22 C27 120.8(3) . . ?
C32 C33 C28 111.1(3) . . ?
C13 C14 C15 119.4(4) . . ?
C34 C39 C38 109.7(3) . . ?
C42 C41 C40 110.2(3) . . ?
C49 C50 C51 111.4(3) . . ?
C34 C35 C36 109.7(3) . . ?
C12 C11 C10 121.2(3) . . ?
C29 C28 C33 111.8(3) . . ?
N1 C28 C29 111.7(3) . . ?
N1 C28 C33 111.5(3) . . ?
C14 C13 C12 120.1(4) . . ?
N2 C18 C17 102.9(3) . . ?
C11 C12 C13 119.8(4) . . ?
C31 C32 C33 112.0(3) . . ?
N1 C17 C18 102.7(3) . . ?
C31 C30 C29 111.1(3) . . ?
C47 C48 C49 111.0(3) . . ?
C30 C31 C32 111.1(3) . . ?
C10 C15 C14 121.7(4) . . ?
C44 C45 C40 111.0(3) . . ?
C37 C38 C39 111.2(4) . . ?
C37 C36 C35 110.7(3) . . ?
C36 C37 C38 113.0(3) . . ?
C42 C43 C44 111.2(3) . . ?
C4 C5 C6 118.2(3) . . ?
C7 C6 C5 120.5(3) . . ?
Cl3 C1A Cl3 114.0(6) 2 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 P1 C46 C47 -70.6(2) . . . . ?
Ru1 P1 C46 C51 161.3(2) . . . . ?
Ru1 P1 C40 C41 -176.3(2) . . . . ?
Ru1 P1 C40 C45 -47.0(3) . . . . ?
Ru1 P1 C34 C39 65.4(3) . . . . ?
Ru1 P1 C34 C35 -63.6(3) . . . . ?
Ru1 C1 C9 C4 -177.5(3) . . . . ?
Ru1 C1 C9 C8 2.6(6) . . . . ?
Ru1 C1 C2 C3 177.7(2) . . . . ?
Ru1 C16 N2 C19 -1.3(6) . . . . ?
Ru1 C16 N2 C18 175.9(3) . . . . ?
Ru1 C16 N1 C28 6.3(5) . . . . ?
Ru1 C16 N1 C17 177.2(2) . . . . ?
P1 Ru1 C1 C9 94.7(3) . . . . ?
P1 Ru1 C1 C2 -82.6(3) . . . . ?
P1 C46 C47 C48 167.3(2) . . . . ?
P1 C46 C51 C50 -172.7(2) . . . . ?
P1 C40 C41 C42 -172.6(2) . . . . ?
P1 C40 C45 C44 170.1(3) . . . . ?
P1 C34 C39 C38 170.7(3) . . . . ?
P1 C34 C35 C36 -167.6(3) . . . . ?
Cl2 Ru1 C1 C9 3.6(3) . . . . ?
Cl2 Ru1 C1 C2 -173.7(3) . . . . ?
Cl1 Ru1 C1 C9 -171.8(3) . . . . ?
Cl1 Ru1 C1 C2 10.9(3) . . . . ?
C1 C9 C8 C7 178.8(3) . . . . ?
C10 C3 C4 C9 -179.0(3) . . . . ?
C10 C3 C4 C5 -2.1(6) . . . . ?
C10 C3 C2 C1 179.0(3) . . . . ?
C10 C11 C12 C13 -1.8(6) . . . . ?
C16 Ru1 C1 C9 -85.3(3) . . . . ?
C16 Ru1 C1 C2 97.4(3) . . . . ?
C16 N2 C18 C17 8.4(4) . . . . ?
C16 N1 C28 C29 112.2(4) . . . . ?
C16 N1 C28 C33 -121.9(4) . . . . ?
C16 N1 C17 C18 8.3(4) . . . . ?
C46 P1 C40 C41 61.9(3) . . . . ?
C46 P1 C40 C45 -168.8(3) . . . . ?
C46 P1 C34 C39 -170.0(3) . . . . ?
C46 P1 C34 C35 61.0(3) . . . . ?
C46 C47 C48 C49 59.1(4) . . . . ?
C46 C51 C50 C49 -57.3(4) . . . . ?
C3 C10 C11 C12 -178.0(3) . . . . ?
C3 C10 C15 C14 179.9(4) . . . . ?
C3 C4 C9 C1 0.0(4) . . . . ?
C3 C4 C9 C8 179.8(3) . . . . ?
C3 C4 C5 C6 -179.1(3) . . . . ?
C4 C3 C2 C1 0.2(4) . . . . ?
C4 C9 C8 C7 -1.0(5) . . . . ?
C4 C5 C6 C7 0.8(5) . . . . ?
C25 C24 C23 C22 -179.6(3) . . . . ?
C29 C30 C31 C32 56.0(4) . . . . ?
C9 C1 C2 C3 -0.2(4) . . . . ?
C9 C4 C5 C6 -2.5(5) . . . . ?
C40 P1 C46 C47 49.2(3) . . . . ?
C40 P1 C46 C51 -78.9(3) . . . . ?
C40 P1 C34 C39 -59.6(3) . . . . ?
C40 P1 C34 C35 171.5(2) . . . . ?
C34 P1 C46 C47 160.1(2) . . . . ?
C34 P1 C46 C51 32.1(3) . . . . ?
C34 P1 C40 C41 -45.2(3) . . . . ?
C34 P1 C40 C45 84.1(3) . . . . ?
C34 C39 C38 C37 55.5(5) . . . . ?
C34 C35 C36 C37 -56.4(4) . . . . ?
C19 N2 C18 C17 -174.1(3) . . . . ?
C19 C24 C23 C22 0.5(5) . . . . ?
C47 C46 C51 C50 58.3(4) . . . . ?
C2 C1 C9 C4 0.2(4) . . . . ?
C2 C1 C9 C8 -179.7(4) . . . . ?
C2 C3 C4 C9 -0.1(4) . . . . ?
C2 C3 C4 C5 176.8(3) . . . . ?
C51 C46 C47 C48 -59.4(4) . . . . ?
N2 C16 N1 C28 -174.2(3) . . . . ?
N2 C16 N1 C17 -3.3(4) . . . . ?
N2 C19 C24 C25 4.4(5) . . . . ?
N2 C19 C24 C23 -175.7(3) . . . . ?
N2 C19 C20 C21 176.1(3) . . . . ?
N2 C19 C20 C26 -4.8(5) . . . . ?
N2 C18 C17 N1 -9.3(4) . . . . ?
C24 C19 N2 C16 -87.6(4) . . . . ?
C24 C19 N2 C18 95.3(4) . . . . ?
C24 C19 C20 C21 2.7(5) . . . . ?
C24 C19 C20 C26 -178.3(3) . . . . ?
C24 C23 C22 C21 0.8(5) . . . . ?
C24 C23 C22 C27 -178.3(3) . . . . ?
C8 C7 C6 C5 0.7(5) . . . . ?
N1 C16 N2 C19 179.3(3) . . . . ?
N1 C16 N2 C18 -3.5(4) . . . . ?
C20 C19 N2 C16 98.8(4) . . . . ?
C20 C19 N2 C18 -78.3(4) . . . . ?
C20 C19 C24 C25 177.8(3) . . . . ?
C20 C19 C24 C23 -2.3(5) . . . . ?
C20 C21 C22 C23 -0.4(5) . . . . ?
C20 C21 C22 C27 178.7(3) . . . . ?
C22 C21 C20 C19 -1.2(5) . . . . ?
C22 C21 C20 C26 179.7(3) . . . . ?
C33 C32 C31 C30 -55.1(5) . . . . ?
C14 C13 C12 C11 0.0(6) . . . . ?
C39 C34 C35 C36 60.1(4) . . . . ?
C39 C38 C37 C36 -53.5(5) . . . . ?
C41 C40 C45 C44 -57.1(4) . . . . ?
C41 C42 C43 C44 55.8(5) . . . . ?
C50 C49 C48 C47 -56.7(4) . . . . ?
C35 C34 C39 C38 -59.4(4) . . . . ?
C35 C36 C37 C38 53.9(5) . . . . ?
C11 C10 C3 C4 124.3(4) . . . . ?
C11 C10 C3 C2 -54.3(5) . . . . ?
C11 C10 C15 C14 0.4(6) . . . . ?
C28 C29 C30 C31 -56.3(4) . . . . ?
C28 N1 C17 C18 179.6(3) . . . . ?
C28 C33 C32 C31 53.9(4) . . . . ?
C13 C14 C15 C10 -2.1(6) . . . . ?
C32 C33 C28 C29 -54.3(4) . . . . ?
C32 C33 C28 N1 179.8(3) . . . . ?
C17 N1 C28 C29 -58.0(4) . . . . ?
C17 N1 C28 C33 67.9(4) . . . . ?
C30 C29 C28 N1 -178.7(3) . . . . ?
C30 C29 C28 C33 55.5(4) . . . . ?
C48 C49 C50 C51 55.9(4) . . . . ?
C15 C10 C3 C4 -55.2(5) . . . . ?
C15 C10 C3 C2 126.1(4) . . . . ?
C15 C10 C11 C12 1.6(5) . . . . ?
C15 C14 C13 C12 1.9(6) . . . . ?
C45 C40 C41 C42 56.9(4) . . . . ?
C45 C44 C43 C42 -55.2(4) . . . . ?
C43 C44 C45 C40 56.1(4) . . . . ?
C43 C42 C41 C40 -56.9(4) . . . . ?
C5 C4 C9 C1 -177.2(3) . . . . ?
C5 C4 C9 C8 2.6(5) . . . . ?
C6 C7 C8 C9 -0.6(5) . . . . ?

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 12 19 0.0676 15.0538 12.0103 19.0018 -0.0700 0.9584 0.2282
-15 -12 -19 0.0676 -15.0538 -12.0103 -19.0018 0.0700 -0.9584 -0.2282
33 -5 -19 0.1702 32.9782 -5.0094 -19.0049 0.0377 -0.6040 0.7783
-22 8 22 0.1241 -21.9642 8.0113 22.0047 -0.0603 0.8144 -0.5623
-16 17 -10 0.0445 -15.9922 16.9818 -10.0123 0.9479 0.1803 -0.1239
19 -17 10 0.0498 18.9934 -16.9815 10.0124 -0.9661 -0.1714 0.1838
46 5 -5 0.1873 46.0206 4.9978 -5.0041 0.0171 0.1431 0.9933
9 11 -23 0.1231 8.9896 10.9769 -23.0144 0.8637 -0.3042 0.4395
10 -11 22 0.0886 10.0170 -10.9759 22.0141 -0.9567 0.3314 -0.0518
-41 5 -10 0.1484 -41.0230 4.9856 -10.0067 0.6559 -0.2582 -0.7048
24 -9 19 0.0644 24.0220 -8.9780 19.0121 -0.9009 0.3467 0.2656
-2 20 4 0.0575 -1.9612 19.9927 3.9918 0.6625 0.7176 0.0635
-2 -21 -3 0.0846 -2.0408 -20.9918 -2.9910 -0.6974 -0.7309 -0.1583

_olex2_computing_structure_refinement_long 'ShelXL (Sheldrick, 2008)'
_olex2_computing_structure_solution_long 'ShelXS (Sheldrick, 2008)'
_olex2_exptl_crystal_mounting_method 'mounted on a nylon loop'
_olex2_submission_special_instructions 'No special instructions were received'

