# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2014

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#                                CCDC 
# 
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#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
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#  fide research purposes only. It may contain copyright material
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data_130924_s3_zz
_audit_creation_date             2013-09-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2013.09.17 svn.r2790 for OlexSys, GUI svn.r4601)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C43 H36 Cl2 N5 P Ru, C H2 Cl2'
_chemical_formula_sum            'C44 H38 Cl4 N5 P Ru'
_chemical_formula_weight         910.63
_chemical_melting_point          ?
_chemical_oxdiff_formula         C12H12N3P2Cl2Ru1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.2141(3)
_cell_length_b                   11.6147(4)
_cell_length_c                   17.2905(6)
_cell_angle_alpha                73.605(3)
_cell_angle_beta                 81.162(3)
_cell_angle_gamma                84.055(3)
_cell_volume                     1940.55(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5983
_cell_measurement_temperature    142.95(10)
_cell_measurement_theta_max      28.5440
_cell_measurement_theta_min      3.4470
_shelx_estimated_absorpt_T_max   0.928
_shelx_estimated_absorpt_T_min   0.815
_exptl_absorpt_coefficient_mu    0.762
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88770
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_unetI/netI     0.0654
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15862
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_min         2.979
_diffrn_ambient_temperature      142.95(10)
_diffrn_detector_area_resol_mean 16.0874
_diffrn_measured_fraction_theta_full 0.9985
_diffrn_measured_fraction_theta_max 0.8482
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -23.00   16.00   1.0000   55.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.3611  -99.0000   60.0000 39

#__ type_ start__ end____ width___ exp.time_
  2 omega  -24.00   25.00   1.0000   55.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.3611  -99.0000 -150.0000 49

#__ type_ start__ end____ width___ exp.time_
  3 omega  -93.00  -36.00   1.0000   55.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.3611 -178.0000   60.0000 57

#__ type_ start__ end____ width___ exp.time_
  4 omega  -24.00   20.00   1.0000   55.0000
omega____ theta____ kappa____ phi______ frames
    -       19.0799  -99.0000  -90.0000 44

#__ type_ start__ end____ width___ exp.time_
  5 omega    7.00   91.00   1.0000   55.0000
omega____ theta____ kappa____ phi______ frames
    -       19.0799   38.0000   60.0000 84

#__ type_ start__ end____ width___ exp.time_
  6 omega  -50.00   34.00   1.0000   55.0000
omega____ theta____ kappa____ phi______ frames
    -       19.0799  -57.0000  -60.0000 84

#__ type_ start__ end____ width___ exp.time_
  7 omega   46.00   88.00   1.0000   55.0000
omega____ theta____ kappa____ phi______ frames
    -       19.0799   57.0000   90.0000 42

#__ type_ start__ end____ width___ exp.time_
  8 omega  -39.00  -14.00   1.0000   55.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.3611   57.0000   60.0000 25
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0361838000
_diffrn_orient_matrix_UB_12      -0.0486210000
_diffrn_orient_matrix_UB_13      0.0255765000
_diffrn_orient_matrix_UB_21      0.0286972000
_diffrn_orient_matrix_UB_22      -0.0368872000
_diffrn_orient_matrix_UB_23      -0.0254062000
_diffrn_orient_matrix_UB_31      0.0531612000
_diffrn_orient_matrix_UB_32      -0.0185486000
_diffrn_orient_matrix_UB_33      0.0236748000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6263
_reflns_number_total             7931
_reflns_odcompleteness_completeness 99.85
_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 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELX, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SUPERFLIP, J. Appl. Cryst. (2007) 40, 786-790'
_refine_diff_density_max         0.967
_refine_diff_density_min         -1.781
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     498
_refine_ls_number_reflns         7931
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0473
_refine_ls_restrained_S_all      1.042
_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)+(0.0679P)²+1.4507P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1211
_refine_ls_wR_factor_ref         0.1305
_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 Secondary CH2 refined with riding coordinates:
 C44(H44A,H44B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C6(H6), C7(H7), C10(H10), C13(H13), C14(H14), C15(H15),
 C16(H16), C17(H17), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C27(H27),
  C28(H28), C29(H29), C30(H30), C31(H31), C33(H33), C34(H34), C35(H35),
 C36(H36), C37(H37), C39(H39), C40(H40), C41(H41), C42(H42), C43(H43)
2.c Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C25(H25A,H25B,H25C)
;
_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 0.26532(3) 0.38240(3) 0.20385(2) 0.01183(10) Uani 1 1 d . . . . .
Cl1 Cl 0.02364(9) 0.37336(9) 0.23906(6) 0.0178(2) Uani 1 1 d . . . . .
Cl2 Cl 0.22500(9) 0.59530(9) 0.12961(6) 0.0190(2) Uani 1 1 d . . . . .
Cl3 Cl 0.8441(2) 0.0452(3) 0.01594(15) 0.1011(8) Uani 1 1 d . . . . .
Cl4 Cl 0.6439(2) -0.01727(18) -0.06521(14) 0.0815(6) Uani 1 1 d . . . . .
P1 P 0.28301(9) 0.19097(9) 0.28820(6) 0.0139(2) Uani 1 1 d . . . . .
N1 N 0.2306(3) 0.3224(3) 0.0336(2) 0.0161(7) Uani 1 1 d . . . . .
N2 N 0.2983(3) 0.3411(3) 0.0904(2) 0.0148(7) Uani 1 1 d . . . . .
N3 N 0.4603(3) 0.3938(3) 0.17335(19) 0.0131(7) Uani 1 1 d . . . . .
N4 N 0.3176(3) 0.4501(3) 0.2934(2) 0.0146(7) Uani 1 1 d . . . . .
N5 N 0.2594(3) 0.4992(3) 0.35359(19) 0.0128(7) Uani 1 1 d . . . . .
C1 C 0.3150(4) 0.3124(4) -0.0341(2) 0.0158(8) Uani 1 1 d . . . . .
C2 C 0.4414(4) 0.3280(3) -0.0209(2) 0.0149(8) Uani 1 1 d . . . . .
H2 H 0.5213 0.3271 -0.0570 0.018 Uiso 1 1 calc R U . . .
C3 C 0.4266(4) 0.3453(3) 0.0563(2) 0.0142(8) Uani 1 1 d . . . . .
C4 C 0.5211(4) 0.3711(3) 0.1032(2) 0.0133(8) Uani 1 1 d . . . . .
C5 C 0.6571(4) 0.3726(3) 0.0829(2) 0.0158(8) Uani 1 1 d . . . . .
H5 H 0.6984 0.3581 0.0331 0.019 Uiso 1 1 calc R U . . .
C6 C 0.7324(4) 0.3960(4) 0.1367(2) 0.0183(9) Uani 1 1 d . . . . .
H6 H 0.8264 0.3940 0.1249 0.022 Uiso 1 1 calc R U . . .
C7 C 0.6710(4) 0.4220(3) 0.2071(2) 0.0155(8) Uani 1 1 d . . . . .
H7 H 0.7220 0.4391 0.2436 0.019 Uiso 1 1 calc R U . . .
C8 C 0.5334(4) 0.4229(3) 0.2240(2) 0.0148(8) Uani 1 1 d . . . . .
C9 C 0.4503(4) 0.4585(3) 0.2897(2) 0.0140(8) Uani 1 1 d . . . . .
C10 C 0.4751(4) 0.5113(4) 0.3487(2) 0.0160(8) Uani 1 1 d . . . . .
H10 H 0.5593 0.5267 0.3593 0.019 Uiso 1 1 calc R U . . .
C11 C 0.3528(4) 0.5366(3) 0.3885(2) 0.0154(8) Uani 1 1 d . . . . .
C12 C 0.2782(4) 0.2910(4) -0.1074(3) 0.0178(8) Uani 1 1 d . . . . .
C13 C 0.3730(4) 0.2316(4) -0.1520(3) 0.0232(9) Uani 1 1 d . . . . .
H13 H 0.4559 0.2035 -0.1327 0.028 Uiso 1 1 calc R U . . .
C14 C 0.3487(5) 0.2129(4) -0.2237(3) 0.0304(11) Uani 1 1 d . . . . .
H14 H 0.4137 0.1713 -0.2531 0.036 Uiso 1 1 calc R U . . .
C15 C 0.2271(5) 0.2559(4) -0.2527(3) 0.0326(11) Uani 1 1 d . . . . .
H15 H 0.2096 0.2437 -0.3022 0.039 Uiso 1 1 calc R U . . .
C16 C 0.1341(5) 0.3148(4) -0.2101(3) 0.0261(10) Uani 1 1 d . . . . .
H16 H 0.0521 0.3437 -0.2305 0.031 Uiso 1 1 calc R U . . .
C17 C 0.1563(4) 0.3337(4) -0.1375(3) 0.0210(9) Uani 1 1 d . . . . .
H17 H 0.0903 0.3750 -0.1084 0.025 Uiso 1 1 calc R U . . .
C18 C 0.3222(4) 0.5960(4) 0.4544(2) 0.0161(8) Uani 1 1 d . . . . .
C19 C 0.3958(4) 0.6932(4) 0.4504(3) 0.0190(9) Uani 1 1 d . . . . .
H19 H 0.4620 0.7194 0.4054 0.023 Uiso 1 1 calc R U . . .
C20 C 0.3733(4) 0.7509(4) 0.5106(3) 0.0239(10) Uani 1 1 d . . . . .
H20 H 0.4236 0.8172 0.5066 0.029 Uiso 1 1 calc R U . . .
C21 C 0.2781(4) 0.7136(4) 0.5772(3) 0.0226(9) Uani 1 1 d . . . . .
H21 H 0.2629 0.7540 0.6188 0.027 Uiso 1 1 calc R U . . .
C22 C 0.2057(4) 0.6173(4) 0.5824(3) 0.0225(9) Uani 1 1 d . . . . .
H22 H 0.1407 0.5908 0.6280 0.027 Uiso 1 1 calc R U . . .
C23 C 0.2270(4) 0.5589(4) 0.5217(3) 0.0200(9) Uani 1 1 d . . . . .
H23 H 0.1762 0.4929 0.5259 0.024 Uiso 1 1 calc R U . . .
C24 C 0.0879(4) 0.3166(5) 0.0493(3) 0.0303(11) Uani 1 1 d . . . . .
H24A H 0.0575 0.3149 0.1062 0.045 Uiso 1 1 calc R U . . .
H24B H 0.0632 0.2437 0.0388 0.045 Uiso 1 1 calc R U . . .
H24C H 0.0462 0.3874 0.0136 0.045 Uiso 1 1 calc R U . . .
C25 C 0.1159(4) 0.5129(4) 0.3687(3) 0.0201(9) Uani 1 1 d . . . . .
H25A H 0.0787 0.5218 0.3182 0.030 Uiso 1 1 calc R U . . .
H25B H 0.0896 0.5845 0.3881 0.030 Uiso 1 1 calc R U . . .
H25C H 0.0824 0.4417 0.4100 0.030 Uiso 1 1 calc R U . . .
C26 C 0.2077(4) 0.1881(3) 0.3921(2) 0.0161(8) Uani 1 1 d . . . . .
C27 C 0.2714(4) 0.2364(4) 0.4408(2) 0.0183(8) Uani 1 1 d . . . . .
H27 H 0.3563 0.2673 0.4209 0.022 Uiso 1 1 calc R U . . .
C28 C 0.2117(4) 0.2396(4) 0.5180(3) 0.0234(9) Uani 1 1 d . . . . .
H28 H 0.2570 0.2708 0.5509 0.028 Uiso 1 1 calc R U . . .
C29 C 0.0874(4) 0.1979(4) 0.5472(3) 0.0272(10) Uani 1 1 d . . . . .
H29 H 0.0470 0.2007 0.6000 0.033 Uiso 1 1 calc R U . . .
C30 C 0.0217(4) 0.1521(4) 0.4997(3) 0.0282(10) Uani 1 1 d . . . . .
H30 H -0.0646 0.1244 0.5195 0.034 Uiso 1 1 calc R U . . .
C31 C 0.0816(4) 0.1462(4) 0.4225(3) 0.0232(9) Uani 1 1 d . . . . .
H31 H 0.0362 0.1135 0.3905 0.028 Uiso 1 1 calc R U . . .
C32 C 0.2132(4) 0.0635(4) 0.2676(3) 0.0187(9) Uani 1 1 d . . . . .
C33 C 0.1031(4) 0.0810(4) 0.2274(3) 0.0265(10) Uani 1 1 d . . . . .
H33 H 0.0580 0.1583 0.2139 0.032 Uiso 1 1 calc R U . . .
C34 C 0.0578(5) -0.0134(5) 0.2065(3) 0.0334(12) Uani 1 1 d . . . . .
H34 H -0.0180 0.0000 0.1787 0.040 Uiso 1 1 calc R U . . .
C35 C 0.1211(5) -0.1258(4) 0.2255(3) 0.0334(11) Uani 1 1 d . . . . .
H35 H 0.0913 -0.1894 0.2094 0.040 Uiso 1 1 calc R U . . .
C36 C 0.2281(5) -0.1454(4) 0.2680(3) 0.0373(12) Uani 1 1 d . . . . .
H36 H 0.2712 -0.2235 0.2827 0.045 Uiso 1 1 calc R U . . .
C37 C 0.2737(5) -0.0513(4) 0.2895(3) 0.0299(11) Uani 1 1 d . . . . .
H37 H 0.3471 -0.0660 0.3195 0.036 Uiso 1 1 calc R U . . .
C38 C 0.4531(4) 0.1251(3) 0.3009(2) 0.0158(8) Uani 1 1 d . . . . .
C39 C 0.5023(4) 0.0760(4) 0.3747(3) 0.0198(9) Uani 1 1 d . . . . .
H39 H 0.4461 0.0745 0.4241 0.024 Uiso 1 1 calc R U . . .
C40 C 0.6327(4) 0.0292(4) 0.3770(3) 0.0254(10) Uani 1 1 d . . . . .
H40 H 0.6648 -0.0041 0.4279 0.030 Uiso 1 1 calc R U . . .
C41 C 0.7160(4) 0.0305(4) 0.3063(3) 0.0272(10) Uani 1 1 d . . . . .
H41 H 0.8059 0.0006 0.3079 0.033 Uiso 1 1 calc R U . . .
C42 C 0.6662(4) 0.0766(4) 0.2320(3) 0.0285(10) Uani 1 1 d . . . . .
H42 H 0.7225 0.0769 0.1828 0.034 Uiso 1 1 calc R U . . .
C43 C 0.5375(4) 0.1213(4) 0.2294(3) 0.0204(9) Uani 1 1 d . . . . .
H43 H 0.5046 0.1502 0.1785 0.024 Uiso 1 1 calc R U . . .
C44 C 0.6970(7) 0.0896(7) -0.0230(5) 0.077(2) Uani 1 1 d . . . . .
H44A H 0.7071 0.1668 -0.0657 0.093 Uiso 1 1 calc R U . . .
H44B H 0.6277 0.1036 0.0207 0.093 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 Cl1 2.4558(9) . ?
Ru1 Cl2 2.4681(10) . ?
Ru1 P1 2.2958(11) . ?
Ru1 N2 2.117(3) . ?
Ru1 N3 1.989(3) . ?
Ru1 N4 2.081(3) . ?
Cl3 C44 1.712(7) . ?
Cl4 C44 1.772(7) . ?
P1 C26 1.834(4) . ?
P1 C32 1.850(4) . ?
P1 C38 1.844(4) . ?
N1 N2 1.360(4) . ?
N1 C1 1.369(5) . ?
N1 C24 1.446(5) . ?
N2 C3 1.352(5) . ?
N3 C4 1.357(5) . ?
N3 C8 1.364(5) . ?
N4 N5 1.355(4) . ?
N4 C9 1.359(5) . ?
N5 C11 1.369(5) . ?
N5 C25 1.449(5) . ?
C1 C2 1.383(5) . ?
C1 C12 1.467(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.389(5) . ?
C3 C4 1.455(5) . ?
C4 C5 1.379(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.392(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.378(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.390(5) . ?
C8 C9 1.441(5) . ?
C9 C10 1.396(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.375(5) . ?
C11 C18 1.471(5) . ?
C12 C13 1.392(6) . ?
C12 C17 1.412(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.380(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.402(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.359(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.390(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.399(5) . ?
C18 C23 1.394(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.368(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.386(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.379(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.381(6) . ?
C23 H23 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.400(5) . ?
C26 C31 1.395(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.388(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.376(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.378(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.397(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.379(6) . ?
C32 C37 1.385(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.389(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.370(7) . ?
C35 H35 0.9500 . ?
C35 C36 1.374(7) . ?
C36 H36 0.9500 . ?
C36 C37 1.392(6) . ?
C37 H37 0.9500 . ?
C38 C39 1.390(6) . ?
C38 C43 1.403(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.387(6) . ?
C40 H40 0.9500 . ?
C40 C41 1.375(6) . ?
C41 H41 0.9500 . ?
C41 C42 1.396(6) . ?
C42 H42 0.9500 . ?
C42 C43 1.365(6) . ?
C43 H43 0.9500 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Ru1 Cl2 87.55(3) . . ?
P1 Ru1 Cl1 87.15(3) . . ?
P1 Ru1 Cl2 171.77(4) . . ?
N2 Ru1 Cl1 102.26(9) . . ?
N2 Ru1 Cl2 88.22(9) . . ?
N2 Ru1 P1 99.06(9) . . ?
N3 Ru1 Cl1 178.53(10) . . ?
N3 Ru1 Cl2 91.00(9) . . ?
N3 Ru1 P1 94.31(9) . . ?
N3 Ru1 N2 77.43(12) . . ?
N3 Ru1 N4 77.53(12) . . ?
N4 Ru1 Cl1 102.58(9) . . ?
N4 Ru1 Cl2 85.17(9) . . ?
N4 Ru1 P1 89.84(9) . . ?
N4 Ru1 N2 153.96(12) . . ?
C26 P1 Ru1 110.40(13) . . ?
C26 P1 C32 104.01(18) . . ?
C26 P1 C38 103.65(18) . . ?
C32 P1 Ru1 121.60(14) . . ?
C38 P1 Ru1 116.11(13) . . ?
C38 P1 C32 98.93(17) . . ?
N2 N1 C1 111.0(3) . . ?
N2 N1 C24 120.1(3) . . ?
C1 N1 C24 128.9(3) . . ?
N1 N2 Ru1 140.9(2) . . ?
C3 N2 Ru1 113.4(2) . . ?
C3 N2 N1 105.2(3) . . ?
C4 N3 Ru1 120.5(2) . . ?
C4 N3 C8 119.9(3) . . ?
C8 N3 Ru1 119.6(3) . . ?
N5 N4 Ru1 139.6(2) . . ?
N5 N4 C9 105.9(3) . . ?
C9 N4 Ru1 114.3(2) . . ?
N4 N5 C11 110.8(3) . . ?
N4 N5 C25 119.6(3) . . ?
C11 N5 C25 129.5(3) . . ?
N1 C1 C2 107.1(3) . . ?
N1 C1 C12 126.5(3) . . ?
C2 C1 C12 126.4(4) . . ?
C1 C2 H2 127.3 . . ?
C1 C2 C3 105.4(3) . . ?
C3 C2 H2 127.3 . . ?
N2 C3 C2 111.3(3) . . ?
N2 C3 C4 116.8(3) . . ?
C2 C3 C4 131.9(3) . . ?
N3 C4 C3 111.8(3) . . ?
N3 C4 C5 121.4(3) . . ?
C5 C4 C3 126.8(3) . . ?
C4 C5 H5 120.7 . . ?
C4 C5 C6 118.7(4) . . ?
C6 C5 H5 120.7 . . ?
C5 C6 H6 119.9 . . ?
C7 C6 C5 120.2(3) . . ?
C7 C6 H6 119.9 . . ?
C6 C7 H7 120.4 . . ?
C6 C7 C8 119.2(3) . . ?
C8 C7 H7 120.4 . . ?
N3 C8 C7 120.5(3) . . ?
N3 C8 C9 111.8(3) . . ?
C7 C8 C9 127.6(3) . . ?
N4 C9 C8 116.2(3) . . ?
N4 C9 C10 110.2(3) . . ?
C10 C9 C8 133.3(3) . . ?
C9 C10 H10 127.1 . . ?
C11 C10 C9 105.9(3) . . ?
C11 C10 H10 127.1 . . ?
N5 C11 C10 107.3(3) . . ?
N5 C11 C18 124.4(3) . . ?
C10 C11 C18 128.3(3) . . ?
C13 C12 C1 117.5(4) . . ?
C13 C12 C17 118.7(4) . . ?
C17 C12 C1 123.7(4) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 C12 121.1(4) . . ?
C14 C13 H13 119.4 . . ?
C13 C14 H14 120.3 . . ?
C13 C14 C15 119.4(4) . . ?
C15 C14 H14 120.3 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.0(4) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 119.3 . . ?
C15 C16 C17 121.4(4) . . ?
C17 C16 H16 119.3 . . ?
C12 C17 H17 120.4 . . ?
C16 C17 C12 119.2(4) . . ?
C16 C17 H17 120.4 . . ?
C19 C18 C11 118.0(4) . . ?
C23 C18 C11 123.8(4) . . ?
C23 C18 C19 118.1(4) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 C18 120.7(4) . . ?
C20 C19 H19 119.6 . . ?
C19 C20 H20 119.6 . . ?
C19 C20 C21 120.7(4) . . ?
C21 C20 H20 119.6 . . ?
C20 C21 H21 120.4 . . ?
C22 C21 C20 119.2(4) . . ?
C22 C21 H21 120.4 . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C23 120.5(4) . . ?
C23 C22 H22 119.8 . . ?
C18 C23 H23 119.7 . . ?
C22 C23 C18 120.7(4) . . ?
C22 C23 H23 119.7 . . ?
N1 C24 H24A 109.5 . . ?
N1 C24 H24B 109.5 . . ?
N1 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N5 C25 H25A 109.5 . . ?
N5 C25 H25B 109.5 . . ?
N5 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 P1 120.5(3) . . ?
C31 C26 P1 121.2(3) . . ?
C31 C26 C27 118.1(4) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 C26 120.6(4) . . ?
C28 C27 H27 119.7 . . ?
C27 C28 H28 119.7 . . ?
C29 C28 C27 120.6(4) . . ?
C29 C28 H28 119.7 . . ?
C28 C29 H29 120.1 . . ?
C28 C29 C30 119.8(4) . . ?
C30 C29 H29 120.1 . . ?
C29 C30 H30 119.9 . . ?
C29 C30 C31 120.3(4) . . ?
C31 C30 H30 119.9 . . ?
C26 C31 C30 120.6(4) . . ?
C26 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
C33 C32 P1 121.0(3) . . ?
C33 C32 C37 118.4(4) . . ?
C37 C32 P1 120.5(3) . . ?
C32 C33 H33 119.8 . . ?
C32 C33 C34 120.5(4) . . ?
C34 C33 H33 119.8 . . ?
C33 C34 H34 119.6 . . ?
C35 C34 C33 120.9(4) . . ?
C35 C34 H34 119.6 . . ?
C34 C35 H35 120.4 . . ?
C34 C35 C36 119.2(4) . . ?
C36 C35 H35 120.4 . . ?
C35 C36 H36 119.8 . . ?
C35 C36 C37 120.3(5) . . ?
C37 C36 H36 119.8 . . ?
C32 C37 C36 120.6(4) . . ?
C32 C37 H37 119.7 . . ?
C36 C37 H37 119.7 . . ?
C39 C38 P1 125.7(3) . . ?
C39 C38 C43 118.0(4) . . ?
C43 C38 P1 116.3(3) . . ?
C38 C39 H39 119.7 . . ?
C40 C39 C38 120.7(4) . . ?
C40 C39 H39 119.7 . . ?
C39 C40 H40 119.7 . . ?
C41 C40 C39 120.7(4) . . ?
C41 C40 H40 119.7 . . ?
C40 C41 H41 120.5 . . ?
C40 C41 C42 119.0(4) . . ?
C42 C41 H41 120.5 . . ?
C41 C42 H42 119.7 . . ?
C43 C42 C41 120.6(4) . . ?
C43 C42 H42 119.7 . . ?
C38 C43 H43 119.5 . . ?
C42 C43 C38 120.9(4) . . ?
C42 C43 H43 119.5 . . ?
Cl3 C44 Cl4 113.0(4) . . ?
Cl3 C44 H44A 109.0 . . ?
Cl3 C44 H44B 109.0 . . ?
Cl4 C44 H44A 109.0 . . ?
Cl4 C44 H44B 109.0 . . ?
H44A C44 H44B 107.8 . . ?

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 C26 C27 -73.5(3) . . . . ?
Ru1 P1 C26 C31 101.7(3) . . . . ?
Ru1 P1 C32 C33 -29.5(4) . . . . ?
Ru1 P1 C32 C37 147.9(3) . . . . ?
Ru1 P1 C38 C39 126.6(3) . . . . ?
Ru1 P1 C38 C43 -55.7(3) . . . . ?
Ru1 N2 C3 C2 -174.8(3) . . . . ?
Ru1 N2 C3 C4 2.8(4) . . . . ?
Ru1 N3 C4 C3 2.7(4) . . . . ?
Ru1 N3 C4 C5 -176.7(3) . . . . ?
Ru1 N3 C8 C7 174.8(3) . . . . ?
Ru1 N3 C8 C9 -8.3(4) . . . . ?
Ru1 N4 N5 C11 -174.5(3) . . . . ?
Ru1 N4 N5 C25 1.5(6) . . . . ?
Ru1 N4 C9 C8 1.6(4) . . . . ?
Ru1 N4 C9 C10 176.4(3) . . . . ?
P1 C26 C27 C28 176.9(3) . . . . ?
P1 C26 C31 C30 -175.6(3) . . . . ?
P1 C32 C33 C34 174.8(4) . . . . ?
P1 C32 C37 C36 -174.5(4) . . . . ?
P1 C38 C39 C40 -179.8(3) . . . . ?
P1 C38 C43 C42 178.6(3) . . . . ?
N1 N2 C3 C2 -0.7(4) . . . . ?
N1 N2 C3 C4 176.9(3) . . . . ?
N1 C1 C2 C3 0.8(4) . . . . ?
N1 C1 C12 C13 -151.8(4) . . . . ?
N1 C1 C12 C17 32.4(6) . . . . ?
N2 N1 C1 C2 -1.3(4) . . . . ?
N2 N1 C1 C12 179.5(4) . . . . ?
N2 C3 C4 N3 -3.5(5) . . . . ?
N2 C3 C4 C5 175.8(4) . . . . ?
N3 C4 C5 C6 1.1(6) . . . . ?
N3 C8 C9 N4 4.0(5) . . . . ?
N3 C8 C9 C10 -169.3(4) . . . . ?
N4 N5 C11 C10 0.5(4) . . . . ?
N4 N5 C11 C18 178.6(4) . . . . ?
N4 C9 C10 C11 -0.7(5) . . . . ?
N5 N4 C9 C8 -173.9(3) . . . . ?
N5 N4 C9 C10 1.0(4) . . . . ?
N5 C11 C18 C19 -138.5(4) . . . . ?
N5 C11 C18 C23 43.5(6) . . . . ?
C1 N1 N2 Ru1 172.6(3) . . . . ?
C1 N1 N2 C3 1.3(4) . . . . ?
C1 C2 C3 N2 -0.1(4) . . . . ?
C1 C2 C3 C4 -177.2(4) . . . . ?
C1 C12 C13 C14 -176.9(4) . . . . ?
C1 C12 C17 C16 176.2(4) . . . . ?
C2 C1 C12 C13 29.2(6) . . . . ?
C2 C1 C12 C17 -146.6(4) . . . . ?
C2 C3 C4 N3 173.4(4) . . . . ?
C2 C3 C4 C5 -7.2(7) . . . . ?
C3 C4 C5 C6 -178.2(4) . . . . ?
C4 N3 C8 C7 -4.2(5) . . . . ?
C4 N3 C8 C9 172.7(3) . . . . ?
C4 C5 C6 C7 -2.7(6) . . . . ?
C5 C6 C7 C8 0.9(6) . . . . ?
C6 C7 C8 N3 2.6(6) . . . . ?
C6 C7 C8 C9 -173.7(4) . . . . ?
C7 C8 C9 N4 -179.4(4) . . . . ?
C7 C8 C9 C10 7.2(7) . . . . ?
C8 N3 C4 C3 -178.3(3) . . . . ?
C8 N3 C4 C5 2.3(5) . . . . ?
C8 C9 C10 C11 172.9(4) . . . . ?
C9 N4 N5 C11 -0.9(4) . . . . ?
C9 N4 N5 C25 175.0(3) . . . . ?
C9 C10 C11 N5 0.1(4) . . . . ?
C9 C10 C11 C18 -177.9(4) . . . . ?
C10 C11 C18 C19 39.2(6) . . . . ?
C10 C11 C18 C23 -138.8(4) . . . . ?
C11 C18 C19 C20 -178.9(4) . . . . ?
C11 C18 C23 C22 178.4(4) . . . . ?
C12 C1 C2 C3 -180.0(4) . . . . ?
C12 C13 C14 C15 0.9(7) . . . . ?
C13 C12 C17 C16 0.4(6) . . . . ?
C13 C14 C15 C16 -0.3(7) . . . . ?
C14 C15 C16 C17 -0.2(7) . . . . ?
C15 C16 C17 C12 0.1(7) . . . . ?
C17 C12 C13 C14 -0.9(6) . . . . ?
C18 C19 C20 C21 0.6(6) . . . . ?
C19 C18 C23 C22 0.4(6) . . . . ?
C19 C20 C21 C22 0.0(6) . . . . ?
C20 C21 C22 C23 -0.5(6) . . . . ?
C21 C22 C23 C18 0.3(6) . . . . ?
C23 C18 C19 C20 -0.8(6) . . . . ?
C24 N1 N2 Ru1 -6.8(6) . . . . ?
C24 N1 N2 C3 -178.1(4) . . . . ?
C24 N1 C1 C2 178.0(4) . . . . ?
C24 N1 C1 C12 -1.2(7) . . . . ?
C25 N5 C11 C10 -174.9(4) . . . . ?
C25 N5 C11 C18 3.2(6) . . . . ?
C26 P1 C32 C33 95.6(4) . . . . ?
C26 P1 C32 C37 -87.0(4) . . . . ?
C26 P1 C38 C39 5.3(4) . . . . ?
C26 P1 C38 C43 -177.0(3) . . . . ?
C26 C27 C28 C29 -1.5(6) . . . . ?
C27 C26 C31 C30 -0.4(6) . . . . ?
C27 C28 C29 C30 0.3(6) . . . . ?
C28 C29 C30 C31 0.9(6) . . . . ?
C29 C30 C31 C26 -0.9(6) . . . . ?
C31 C26 C27 C28 1.6(6) . . . . ?
C32 P1 C26 C27 154.5(3) . . . . ?
C32 P1 C26 C31 -30.3(4) . . . . ?
C32 P1 C38 C39 -101.6(4) . . . . ?
C32 P1 C38 C43 76.2(3) . . . . ?
C32 C33 C34 C35 0.1(8) . . . . ?
C33 C32 C37 C36 3.0(7) . . . . ?
C33 C34 C35 C36 2.1(8) . . . . ?
C34 C35 C36 C37 -1.7(8) . . . . ?
C35 C36 C37 C32 -0.8(8) . . . . ?
C37 C32 C33 C34 -2.6(7) . . . . ?
C38 P1 C26 C27 51.5(4) . . . . ?
C38 P1 C26 C31 -133.3(3) . . . . ?
C38 P1 C32 C33 -157.8(4) . . . . ?
C38 P1 C32 C37 19.6(4) . . . . ?
C38 C39 C40 C41 0.1(6) . . . . ?
C39 C38 C43 C42 -3.5(6) . . . . ?
C39 C40 C41 C42 -1.8(7) . . . . ?
C40 C41 C42 C43 0.9(7) . . . . ?
C41 C42 C43 C38 1.8(7) . . . . ?
C43 C38 C39 C40 2.6(6) . . . . ?

_database_code_depnum_ccdc_archive 'CCDC 999183'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_130912_s2_zz
_audit_creation_date             2013-09-13
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C33 H32 Cl2 N5 P Ru'
_chemical_formula_sum            'C33 H32 Cl2 N5 P Ru'
_chemical_formula_weight         701.57
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         c12h12n4p3cl3Ru1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.4349(4)
_cell_length_b                   14.1604(4)
_cell_length_c                   21.7232(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3825.1(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4160
_cell_measurement_temperature    140.00(10)
_cell_measurement_theta_max      28.4740
_cell_measurement_theta_min      3.2990
_exptl_absorpt_coefficient_mu    0.617
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95779
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0639
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_number            ?
_diffrn_reflns_point_group_measured_fraction_full 0.878
_diffrn_reflns_point_group_measured_fraction_max 0.867
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_min         2.876
_diffrn_ambient_temperature      140.00(10)
_diffrn_detector_area_resol_mean 16.0874
_diffrn_measured_fraction_theta_full 0.9973
_diffrn_measured_fraction_theta_max 0.7292
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -19.00   22.60   0.8000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.3611  -99.0000 -180.0000 52

#__ type_ start__ end____ width___ exp.time_
  2 omega   18.00   84.40   0.8000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       19.1580   57.0000 -120.0000 83

#__ type_ start__ end____ width___ exp.time_
  3 omega    2.00   51.60   0.8000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       19.1580   57.0000  -30.0000 62
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0515633000
_diffrn_orient_matrix_UB_12      -0.0038936000
_diffrn_orient_matrix_UB_13      0.0137060000
_diffrn_orient_matrix_UB_21      0.0242401000
_diffrn_orient_matrix_UB_22      0.0130613000
_diffrn_orient_matrix_UB_23      -0.0283091000
_diffrn_orient_matrix_UB_31      -0.0024073000
_diffrn_orient_matrix_UB_32      0.0482086000
_diffrn_orient_matrix_UB_33      0.0087776000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.561
_reflns_Friedel_fraction_full    0.727
_reflns_Friedel_fraction_max     0.703
_reflns_number_gt                5983
_reflns_number_total             6784
_reflns_odcompleteness_completeness 99.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Data were apparently pre-merged, so _diffrn_reflns_number
 etc. will have to be added later.
 
 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 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL-2012, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SUPERFLIP, J. Appl. Cryst. (2007) 40, 786-790'
_refine_diff_density_max         0.642
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.091
_refine_ls_abs_structure_details 
;
 Flack x determined using 1993 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.02(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         6784
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0446
_refine_ls_restrained_S_all      1.059
_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)+(0.0700P)²+0.1987P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1213
_refine_ls_wR_factor_ref         0.1266
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C7(H7), C12(H12), C17(H17), C18(H18), C19(H19),
 C20(H20), C21(H21), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), C29(H29),
  C30(H30), C31(H31), C32(H32), C33(H33)
2.b Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C)
;
_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 0.65135(4) 0.67569(3) 0.71438(2) 0.02110(15) Uani 1 1 d . . . . .
Cl1 Cl 0.50616(13) 0.67040(12) 0.79154(8) 0.0323(4) Uani 1 1 d . . . . .
Cl2 Cl 0.75690(15) 0.57396(11) 0.78311(8) 0.0330(4) Uani 1 1 d . . . . .
P1 P 0.78549(13) 0.68539(12) 0.64338(7) 0.0213(4) Uani 1 1 d . . . . .
N1 N 0.5518(5) 0.7591(3) 0.6668(2) 0.0211(12) Uani 1 1 d . . . . .
N2 N 0.5630(4) 0.5779(3) 0.6616(3) 0.0250(13) Uani 1 1 d . . . . .
N3 N 0.5560(5) 0.4838(4) 0.6504(3) 0.0259(12) Uani 1 1 d . . . . .
N4 N 0.6874(4) 0.8091(3) 0.7493(2) 0.0242(12) Uani 1 1 d . . . . .
N5 N 0.7546(4) 0.8502(4) 0.7911(3) 0.0271(12) Uani 1 1 d . . . . .
C1 C 0.4810(5) 0.7205(5) 0.6287(3) 0.0259(15) Uani 1 1 d . . . . .
C2 C 0.4018(6) 0.7771(5) 0.5994(4) 0.0323(17) Uani 1 1 d . . . . .
H2 H 0.3519 0.7505 0.5712 0.039 Uiso 1 1 calc R U . . .
C3 C 0.4000(6) 0.8727(5) 0.6135(3) 0.0337(17) Uani 1 1 d . . . . .
H3 H 0.3476 0.9121 0.5948 0.040 Uiso 1 1 calc R U . . .
C4 C 0.4718(6) 0.9109(5) 0.6535(3) 0.0321(17) Uani 1 1 d . . . . .
H4 H 0.4695 0.9763 0.6629 0.038 Uiso 1 1 calc R U . . .
C5 C 0.5479(6) 0.8535(4) 0.6801(3) 0.0254(15) Uani 1 1 d . . . . .
C6 C 0.4902(5) 0.6181(5) 0.6241(3) 0.0256(15) Uani 1 1 d . . . . .
C7 C 0.4400(6) 0.5499(5) 0.5879(3) 0.0298(16) Uani 1 1 d . . . . .
H7 H 0.3874 0.5599 0.5569 0.036 Uiso 1 1 calc R U . . .
C8 C 0.4823(6) 0.4657(5) 0.6064(3) 0.0309(16) Uani 1 1 d . . . . .
C9 C 0.6139(6) 0.4155(5) 0.6863(3) 0.0336(17) Uani 1 1 d . . . . .
H9A H 0.5649 0.3650 0.6991 0.050 Uiso 1 1 calc R U . . .
H9B H 0.6441 0.4462 0.7229 0.050 Uiso 1 1 calc R U . . .
H9C H 0.6723 0.3887 0.6616 0.050 Uiso 1 1 calc R U . . .
C10 C 0.4570(7) 0.3668(5) 0.5885(4) 0.0382(19) Uani 1 1 d . . . . .
H10A H 0.5177 0.3401 0.5656 0.057 Uiso 1 1 calc R U . . .
H10B H 0.3926 0.3660 0.5625 0.057 Uiso 1 1 calc R U . . .
H10C H 0.4440 0.3290 0.6255 0.057 Uiso 1 1 calc R U . . .
C11 C 0.6281(5) 0.8789(4) 0.7263(3) 0.0244(15) Uani 1 1 d . . . . .
C12 C 0.6560(6) 0.9658(5) 0.7538(3) 0.0320(15) Uani 1 1 d . . . . .
H12 H 0.6254 1.0261 0.7459 0.038 Uiso 1 1 calc R U . . .
C13 C 0.7369(6) 0.9442(5) 0.7944(3) 0.0318(16) Uani 1 1 d . . . . .
C14 C 0.8362(6) 0.7954(5) 0.8239(3) 0.0356(17) Uani 1 1 d . . . . .
H14A H 0.8202 0.7279 0.8198 0.053 Uiso 1 1 calc R U . . .
H14B H 0.8359 0.8130 0.8675 0.053 Uiso 1 1 calc R U . . .
H14C H 0.9072 0.8086 0.8062 0.053 Uiso 1 1 calc R U . . .
C15 C 0.8024(6) 1.0058(5) 0.8373(4) 0.049(2) Uani 1 1 d . . . . .
H15A H 0.7893 0.9866 0.8800 0.074 Uiso 1 1 calc R U . . .
H15B H 0.7812 1.0720 0.8319 0.074 Uiso 1 1 calc R U . . .
H15C H 0.8790 0.9987 0.8278 0.074 Uiso 1 1 calc R U . . .
C16 C 0.9022(6) 0.7568(5) 0.6668(3) 0.0270(15) Uani 1 1 d . . . . .
C17 C 0.8975(7) 0.8547(5) 0.6745(4) 0.0369(19) Uani 1 1 d . . . . .
H17 H 0.8319 0.8872 0.6669 0.044 Uiso 1 1 calc R U . . .
C18 C 0.9878(7) 0.9053(6) 0.6934(4) 0.045(2) Uani 1 1 d . . . . .
H18 H 0.9832 0.9718 0.6985 0.054 Uiso 1 1 calc R U . . .
C19 C 1.0826(8) 0.8603(7) 0.7045(4) 0.054(3) Uani 1 1 d . . . . .
H19 H 1.1450 0.8955 0.7149 0.064 Uiso 1 1 calc R U . . .
C20 C 1.0874(6) 0.7643(7) 0.7004(4) 0.047(2) Uani 1 1 d . . . . .
H20 H 1.1527 0.7331 0.7104 0.056 Uiso 1 1 calc R U . . .
C21 C 0.9980(6) 0.7103(6) 0.6819(3) 0.0381(18) Uani 1 1 d . . . . .
H21 H 1.0026 0.6434 0.6797 0.046 Uiso 1 1 calc R U . . .
C22 C 0.8529(5) 0.5788(4) 0.6134(3) 0.0233(13) Uani 1 1 d . . . . .
C23 C 0.8569(6) 0.4968(4) 0.6475(3) 0.0299(15) Uani 1 1 d . . . . .
H23 H 0.8224 0.4939 0.6865 0.036 Uiso 1 1 calc R U . . .
C24 C 0.9113(6) 0.4186(5) 0.6250(4) 0.0345(17) Uani 1 1 d . . . . .
H24 H 0.9139 0.3627 0.6492 0.041 Uiso 1 1 calc R U . . .
C25 C 0.9605(6) 0.4197(5) 0.5698(3) 0.0353(17) Uani 1 1 d . . . . .
H25 H 0.9972 0.3654 0.5549 0.042 Uiso 1 1 calc R U . . .
C26 C 0.9565(6) 0.5020(5) 0.5351(3) 0.0332(17) Uani 1 1 d . . . . .
H26 H 0.9909 0.5038 0.4961 0.040 Uiso 1 1 calc R U . . .
C27 C 0.9029(5) 0.5822(5) 0.5566(3) 0.0284(15) Uani 1 1 d . . . . .
H27 H 0.9010 0.6382 0.5326 0.034 Uiso 1 1 calc R U . . .
C28 C 0.7368(5) 0.7356(5) 0.5707(3) 0.0260(15) Uani 1 1 d . . . . .
C29 C 0.7471(6) 0.8287(6) 0.5532(3) 0.0364(17) Uani 1 1 d . . . . .
H29 H 0.7888 0.8705 0.5777 0.044 Uiso 1 1 calc R U . . .
C30 C 0.6969(6) 0.8626(6) 0.4998(4) 0.042(2) Uani 1 1 d . . . . .
H30 H 0.7023 0.9275 0.4892 0.050 Uiso 1 1 calc R U . . .
C31 C 0.6400(6) 0.8022(6) 0.4629(4) 0.046(2) Uani 1 1 d . . . . .
H31 H 0.6076 0.8251 0.4262 0.055 Uiso 1 1 calc R U . . .
C32 C 0.6290(6) 0.7060(6) 0.4789(4) 0.0403(19) Uani 1 1 d . . . . .
H32 H 0.5902 0.6634 0.4535 0.048 Uiso 1 1 calc R U . . .
C33 C 0.6774(5) 0.6758(6) 0.5335(3) 0.0339(16) Uani 1 1 d . . . . .
H33 H 0.6691 0.6117 0.5456 0.041 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 Cl1 2.4646(17) . ?
Ru1 Cl2 2.4550(17) . ?
Ru1 P1 2.2760(17) . ?
Ru1 N1 1.999(5) . ?
Ru1 N2 2.106(5) . ?
Ru1 N4 2.085(5) . ?
P1 C16 1.840(7) . ?
P1 C22 1.845(7) . ?
P1 C28 1.835(7) . ?
N1 C1 1.327(9) . ?
N1 C5 1.368(8) . ?
N2 N3 1.358(7) . ?
N2 C6 1.345(8) . ?
N3 C8 1.349(9) . ?
N3 C9 1.437(9) . ?
N4 N5 1.364(7) . ?
N4 C11 1.330(8) . ?
N5 C13 1.351(8) . ?
N5 C14 1.462(9) . ?
C1 C2 1.420(9) . ?
C1 C6 1.457(9) . ?
C2 H2 0.9500 . ?
C2 C3 1.388(10) . ?
C3 H3 0.9500 . ?
C3 C4 1.358(11) . ?
C4 H4 0.9500 . ?
C4 C5 1.375(10) . ?
C5 C11 1.460(10) . ?
C6 C7 1.394(9) . ?
C7 H7 0.9500 . ?
C7 C8 1.362(10) . ?
C8 C10 1.488(9) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.411(9) . ?
C12 H12 0.9500 . ?
C12 C13 1.373(10) . ?
C13 C15 1.514(10) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.398(10) . ?
C16 C21 1.399(10) . ?
C17 H17 0.9500 . ?
C17 C18 1.394(11) . ?
C18 H18 0.9500 . ?
C18 C19 1.361(13) . ?
C19 H19 0.9500 . ?
C19 C20 1.363(12) . ?
C20 H20 0.9500 . ?
C20 C21 1.408(10) . ?
C21 H21 0.9500 . ?
C22 C23 1.378(9) . ?
C22 C27 1.382(9) . ?
C23 H23 0.9500 . ?
C23 C24 1.386(9) . ?
C24 H24 0.9500 . ?
C24 C25 1.348(10) . ?
C25 H25 0.9500 . ?
C25 C26 1.387(10) . ?
C26 H26 0.9500 . ?
C26 C27 1.397(9) . ?
C27 H27 0.9500 . ?
C28 C29 1.378(10) . ?
C28 C33 1.384(10) . ?
C29 H29 0.9500 . ?
C29 C30 1.403(10) . ?
C30 H30 0.9500 . ?
C30 C31 1.369(12) . ?
C31 H31 0.9500 . ?
C31 C32 1.412(11) . ?
C32 H32 0.9500 . ?
C32 C33 1.397(10) . ?
C33 H33 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl2 Ru1 Cl1 87.72(6) . . ?
P1 Ru1 Cl1 178.28(6) . . ?
P1 Ru1 Cl2 93.19(6) . . ?
N1 Ru1 Cl1 85.18(16) . . ?
N1 Ru1 Cl2 172.87(16) . . ?
N1 Ru1 P1 93.88(16) . . ?
N1 Ru1 N2 77.5(2) . . ?
N1 Ru1 N4 77.6(2) . . ?
N2 Ru1 Cl1 88.16(16) . . ?
N2 Ru1 Cl2 102.94(15) . . ?
N2 Ru1 P1 93.05(16) . . ?
N4 Ru1 Cl1 86.43(15) . . ?
N4 Ru1 Cl2 101.26(15) . . ?
N4 Ru1 P1 91.96(15) . . ?
N4 Ru1 N2 154.9(2) . . ?
C16 P1 Ru1 115.1(2) . . ?
C16 P1 C22 100.9(3) . . ?
C22 P1 Ru1 121.5(2) . . ?
C28 P1 Ru1 111.4(2) . . ?
C28 P1 C16 106.6(3) . . ?
C28 P1 C22 99.4(3) . . ?
C1 N1 Ru1 119.3(4) . . ?
C1 N1 C5 120.8(6) . . ?
C5 N1 Ru1 119.3(5) . . ?
N3 N2 Ru1 141.0(4) . . ?
C6 N2 Ru1 113.8(4) . . ?
C6 N2 N3 105.2(5) . . ?
N2 N3 C9 122.0(6) . . ?
C8 N3 N2 111.0(6) . . ?
C8 N3 C9 126.7(6) . . ?
N5 N4 Ru1 139.5(4) . . ?
C11 N4 Ru1 114.6(4) . . ?
C11 N4 N5 105.9(5) . . ?
N4 N5 C14 121.5(5) . . ?
C13 N5 N4 110.8(6) . . ?
C13 N5 C14 127.6(6) . . ?
N1 C1 C2 120.5(6) . . ?
N1 C1 C6 113.6(6) . . ?
C2 C1 C6 125.8(7) . . ?
C1 C2 H2 121.2 . . ?
C3 C2 C1 117.5(7) . . ?
C3 C2 H2 121.2 . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.3(7) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 H4 120.5 . . ?
C3 C4 C5 119.1(7) . . ?
C5 C4 H4 120.5 . . ?
N1 C5 C4 120.8(7) . . ?
N1 C5 C11 111.2(6) . . ?
C4 C5 C11 127.9(6) . . ?
N2 C6 C1 115.6(6) . . ?
N2 C6 C7 110.5(6) . . ?
C7 C6 C1 133.9(7) . . ?
C6 C7 H7 127.2 . . ?
C8 C7 C6 105.5(6) . . ?
C8 C7 H7 127.2 . . ?
N3 C8 C7 107.7(6) . . ?
N3 C8 C10 120.5(7) . . ?
C7 C8 C10 131.7(7) . . ?
N3 C9 H9A 109.5 . . ?
N3 C9 H9B 109.5 . . ?
N3 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N4 C11 C5 117.0(5) . . ?
N4 C11 C12 110.6(6) . . ?
C12 C11 C5 132.4(6) . . ?
C11 C12 H12 127.5 . . ?
C13 C12 C11 104.9(6) . . ?
C13 C12 H12 127.5 . . ?
N5 C13 C12 107.7(6) . . ?
N5 C13 C15 120.9(7) . . ?
C12 C13 C15 131.4(7) . . ?
N5 C14 H14A 109.5 . . ?
N5 C14 H14B 109.5 . . ?
N5 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 P1 123.0(6) . . ?
C17 C16 C21 118.3(7) . . ?
C21 C16 P1 118.5(5) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 120.7(8) . . ?
C18 C17 H17 119.6 . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.6(7) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 H19 120.2 . . ?
C18 C19 C20 119.5(8) . . ?
C20 C19 H19 120.2 . . ?
C19 C20 H20 119.1 . . ?
C19 C20 C21 121.7(9) . . ?
C21 C20 H20 119.1 . . ?
C16 C21 C20 118.9(7) . . ?
C16 C21 H21 120.5 . . ?
C20 C21 H21 120.5 . . ?
C23 C22 P1 121.1(5) . . ?
C23 C22 C27 119.5(6) . . ?
C27 C22 P1 119.4(5) . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.1(7) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 H24 119.1 . . ?
C25 C24 C23 121.7(7) . . ?
C25 C24 H24 119.1 . . ?
C24 C25 H25 120.8 . . ?
C24 C25 C26 118.5(7) . . ?
C26 C25 H25 120.8 . . ?
C25 C26 H26 119.4 . . ?
C25 C26 C27 121.2(7) . . ?
C27 C26 H26 119.4 . . ?
C22 C27 C26 119.0(7) . . ?
C22 C27 H27 120.5 . . ?
C26 C27 H27 120.5 . . ?
C29 C28 P1 125.3(6) . . ?
C29 C28 C33 118.3(7) . . ?
C33 C28 P1 116.2(5) . . ?
C28 C29 H29 119.5 . . ?
C28 C29 C30 120.9(8) . . ?
C30 C29 H29 119.5 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 120.1(8) . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 119.8 . . ?
C30 C31 C32 120.5(7) . . ?
C32 C31 H31 119.8 . . ?
C31 C32 H32 121.2 . . ?
C33 C32 C31 117.7(8) . . ?
C33 C32 H32 121.2 . . ?
C28 C33 C32 122.5(8) . . ?
C28 C33 H33 118.8 . . ?
C32 C33 H33 118.8 . . ?

_shelx_estimated_absorpt_T_max   0.861
_shelx_estimated_absorpt_T_min   0.836
_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.
;
_shelxl_version_number           2013-2
_database_code_depnum_ccdc_archive 'CCDC 999184'
