# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_final_a
_database_code_depnum_ccdc_archive 'CCDC 1895000'
loop_
_audit_author_name
_audit_author_address
'Kelly Aldrich'
;Michigan State University
United States of America
;
_audit_update_record             
;
2019-02-01 deposited with the CCDC.	2019-03-18 downloaded from the CCDC.
;
_audit_creation_date             2019-01-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C41 H55 N P4 Ru, C5 H12'
_chemical_formula_sum            'C46 H67 N P4 Ru'
_chemical_formula_weight         858.95
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   12.33660(10)
_cell_length_b                   15.1621(2)
_cell_length_c                   15.7443(2)
_cell_angle_alpha                62.1820(10)
_cell_angle_beta                 81.7800(10)
_cell_angle_gamma                69.4340(10)
_cell_volume                     2437.84(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9918
_cell_measurement_temperature    173.02
_cell_measurement_theta_max      69.99
_cell_measurement_theta_min      3.17
_shelx_estimated_absorpt_T_max   0.823
_shelx_estimated_absorpt_T_min   0.352
_exptl_absorpt_coefficient_mu    4.050
_exptl_absorpt_correction_T_max  0.4684
_exptl_absorpt_correction_T_min  0.3338
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1502 before and 0.0847 after correction. The Ratio of minimum to maximum transmission is 0.7126. The λ/2 correction factor is 0.00150.'
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.170
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             908
_exptl_crystal_size_max          0.326
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
Data was collected using a BRUKER CCD (charge coupled device) based
diffractometer equipped with an Oxford low-temperature apparatus operating at
173 K.  A suitable crystal was chosen and mounted on a nylon loop using 
Paratone oil.  Data  were measured using omega scans of 0.5° per frame 
for 30 s. The total number of images were based on 
results from the program COSMO where redundancy was expected to be 4 and 
completeness to 0.83Å to 100%. Cell parameters were
retrieved using APEX II software and refined using SAINT on all observed
reflections.Data reduction was performed using the SAINT software which 
corrects for Lp. Scaling and absorption corrections were applied using SADABS6 
multi-scan technique, supplied by George Sheldrick.  The structure was solved 
by the direct method using the SHELXT program and refined by least squares 
method on F2, SHELXL, incorporated in OLEX2. 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_av_unetI/netI     0.0444
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            34591
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.245
_diffrn_reflns_theta_min         3.175
_diffrn_ambient_temperature      173.02
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7882
_reflns_number_total             8953
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'COSMO (BRUKER, V1.61, 2009)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
'SHELXT (Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8)'
_refine_diff_density_max         1.298
_refine_diff_density_min         -0.601
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         8953
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0400
_refine_ls_restrained_S_all      1.044
_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)+(0.0845P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1161
_refine_ls_wR_factor_ref         0.1189
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C9AA-C1AA
 2.2 with sigma of 0.02
 C4AA-C6AA
 1.55 with sigma of 0.02
 C0AA-C5AA
 1.55 with sigma of 0.02
 C4AA-C8AA
 1.5 with sigma of 0.02
 C8AA-C0AA
 1.5 with sigma of 0.02
 C5AA-C0AA
 1.6 with sigma of 0.02
 C1AA-C9AA
 2.4 with sigma of 0.02
 C1AA-C1BA
 1.55 with sigma of 0.02
 C7AA-C2AA
 1.55 with sigma of 0.02
 C9AA-C2AA
 1.55 with sigma of 0.02
 C1BA-C9AA
 1.55 with sigma of 0.02
3. Others
 Fixed Sof: C5AA(0.5) H5AA(0.5) H5AB(0.5) H5AC(0.5) C9AA(0.5) H9AA(0.5)
 H9AB(0.5) C1BA(0.5) H1BA(0.5) H1BB(0.5) C6AA(0.5) H6AA(0.5) H6AB(0.5)
 H6AC(0.5) C7AA(0.5) H7AA(0.5) H7AB(0.5) H7AC(0.5) C0AA(0.5) H0AA(0.5)
 H0AB(0.5) C8AA(0.5) H8AA(0.5) H8AB(0.5) C2AA(0.5) H2AA(0.5) H2AB(0.5)
 C4AA(0.5) H4AA(0.5) H4AB(0.5) C1AA(0.5) H1AA(0.5) H1AB(0.5) H1AC(0.5)
4.a Fixed occupancy and ADP/Uiso:
 C9AA, C1BA, C0AA, C8AA, C2AA, C4AA
4.b Riding coordinates:
 C5AA(H5AA,H5AB,H5AC), C9AA(H9AA,H9AB), C1BA(H1BA,H1BB), C6AA(H6AA,H6AB,H6AC),
 C7AA(H7AA,H7AB,H7AC), C0AA(H0AA,H0AB), C8AA(H8AA,H8AB), C2AA(H2AA,H2AB),
 C4AA(H4AA,H4AB), C1AA(H1AA,H1AB,H1AC)
4.c Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B)
4.d Aromatic/amide H refined with riding coordinates:
 C7(H7), C21(H21), C22(H22), C15(H15), C13(H13), C5(H5), C17(H17), C14(H14),
 C40(H40), C32(H32), C23(H23), C24(H24), C25(H25), C37(H37), C41(H41), C39(H39),
  C38(H38), C33(H33), C16(H16), C29(H29), C31(H31), C30(H30)
4.e Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C9(H9A,H9B,H9C), C35(H35A,H35B,H35C), C27(H27A,H27B,
 H27C), C18(H18A,H18B,H18C), C34(H34A,H34B,H34C), C26(H26A,H26B,H26C), C19(H19A,
 H19B,H19C), C8(H8A,H8B,H8C), C11(H11A,H11B,H11C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.62502(2) 0.29374(2) 0.29781(2) 0.01823(9) Uani 1 1 d . . . . .
P4 P 0.64289(6) 0.35731(6) 0.40727(5) 0.02163(16) Uani 1 1 d . . . . .
P2 P 0.71950(6) 0.11708(5) 0.40489(5) 0.02188(16) Uani 1 1 d . . . . .
P1 P 0.43428(6) 0.30045(6) 0.31849(6) 0.02414(16) Uani 1 1 d . . . . .
P3 P 0.64608(6) 0.25197(6) 0.16813(5) 0.02340(16) Uani 1 1 d . . . . .
N1 N 0.7828(2) 0.3242(2) 0.25308(18) 0.0229(5) Uani 1 1 d . . . . .
H1 H 0.845(4) 0.284(3) 0.271(3) 0.027 Uiso 1 1 d R . . . .
C3 C 0.7788(3) 0.4213(2) 0.1811(2) 0.0226(6) Uani 1 1 d . . . . .
C7 C 0.6566(3) 0.5961(2) 0.0739(2) 0.0267(6) Uani 1 1 d . . . . .
H7 H 0.5814 0.6454 0.0520 0.032 Uiso 1 1 calc R . . . .
C2 C 0.6673(3) 0.4950(2) 0.1459(2) 0.0238(6) Uani 1 1 d . . . . .
C6 C 0.7527(3) 0.6274(3) 0.0329(2) 0.0304(7) Uani 1 1 d . . . . .
C21 C 0.5908(3) 0.0984(3) 0.5697(2) 0.0316(7) Uani 1 1 d . . . . .
H21 H 0.5292 0.1484 0.5247 0.038 Uiso 1 1 calc R . . . .
C1 C 0.5640(2) 0.4584(2) 0.1915(2) 0.0223(6) Uani 1 1 d . . . . .
H1A H 0.5160 0.4664 0.1415 0.027 Uiso 1 1 calc R . . . .
H1B H 0.5156 0.5022 0.2227 0.027 Uiso 1 1 calc R . . . .
C22 C 0.5689(4) 0.0615(3) 0.6674(3) 0.0409(8) Uani 1 1 d . . . . .
H22 H 0.4933 0.0858 0.6887 0.049 Uiso 1 1 calc R . . . .
C15 C 0.1964(4) 0.4517(4) 0.5065(4) 0.0618(14) Uani 1 1 d . . . . .
H15 H 0.1473 0.4839 0.5436 0.074 Uiso 1 1 calc R . . . .
C10 C 0.3942(3) 0.1814(3) 0.3601(3) 0.0342(7) Uani 1 1 d . . . . .
H10A H 0.4217 0.1511 0.3148 0.051 Uiso 1 1 calc GR . . . .
H10B H 0.3097 0.1996 0.3640 0.051 Uiso 1 1 calc GR . . . .
H10C H 0.4296 0.1297 0.4237 0.051 Uiso 1 1 calc GR . . . .
C36 C 0.7860(3) 0.2993(3) 0.4675(2) 0.0281(6) Uani 1 1 d . . . . .
C13 C 0.3102(3) 0.4658(3) 0.3655(3) 0.0392(8) Uani 1 1 d . . . . .
H13 H 0.3390 0.5082 0.3070 0.047 Uiso 1 1 calc R . . . .
C9 C 0.7373(3) 0.7384(3) -0.0456(3) 0.0433(9) Uani 1 1 d . . . . .
H9A H 0.7637 0.7361 -0.1065 0.065 Uiso 1 1 calc GR . . . .
H9B H 0.7829 0.7698 -0.0289 0.065 Uiso 1 1 calc GR . . . .
H9C H 0.6552 0.7810 -0.0522 0.065 Uiso 1 1 calc GR . . . .
C5 C 0.8623(3) 0.5540(3) 0.0669(2) 0.0301(7) Uani 1 1 d . . . . .
H5 H 0.9286 0.5742 0.0391 0.036 Uiso 1 1 calc R . . . .
C17 C 0.2985(3) 0.2974(3) 0.4817(3) 0.0414(8) Uani 1 1 d . . . . .
H17 H 0.3185 0.2237 0.5033 0.050 Uiso 1 1 calc R . . . .
C35 C 0.6298(3) 0.4970(2) 0.3529(2) 0.0306(7) Uani 1 1 d . . . . .
H35A H 0.6791 0.5135 0.2968 0.046 Uiso 1 1 calc GR . . . .
H35B H 0.6542 0.5120 0.4000 0.046 Uiso 1 1 calc GR . . . .
H35C H 0.5490 0.5403 0.3329 0.046 Uiso 1 1 calc GR . . . .
C14 C 0.2387(3) 0.5123(4) 0.4199(4) 0.0554(12) Uani 1 1 d . . . . .
H14 H 0.2183 0.5862 0.3980 0.066 Uiso 1 1 calc R . . . .
C27 C 0.5632(3) 0.1764(3) 0.1588(2) 0.0326(7) Uani 1 1 d . . . . .
H27A H 0.5802 0.1075 0.2154 0.049 Uiso 1 1 calc GR . . . .
H27B H 0.5852 0.1664 0.1008 0.049 Uiso 1 1 calc GR . . . .
H27C H 0.4802 0.2152 0.1552 0.049 Uiso 1 1 calc GR . . . .
C18 C 0.8779(3) 0.0807(2) 0.3973(2) 0.0306(7) Uani 1 1 d . . . . .
H18A H 0.9000 0.0993 0.3303 0.046 Uiso 1 1 calc GR . . . .
H18B H 0.9128 0.0046 0.4366 0.046 Uiso 1 1 calc GR . . . .
H18C H 0.9054 0.1187 0.4210 0.046 Uiso 1 1 calc GR . . . .
C4 C 0.8781(3) 0.4520(2) 0.1403(2) 0.0261(6) Uani 1 1 d . . . . .
C40 C 0.9124(4) 0.1795(3) 0.6081(3) 0.0486(10) Uani 1 1 d . . . . .
H40 H 0.9246 0.1255 0.6725 0.058 Uiso 1 1 calc R . . . .
C32 C 0.9826(4) 0.1816(5) 0.0822(4) 0.0667(14) Uani 1 1 d . . . . .
H32 H 1.0369 0.2185 0.0550 0.080 Uiso 1 1 calc R . . . .
C34 C 0.5509(3) 0.3549(3) 0.5107(2) 0.0298(6) Uani 1 1 d . . . . .
H34A H 0.4726 0.4036 0.4877 0.045 Uiso 1 1 calc GR . . . .
H34B H 0.5834 0.3764 0.5484 0.045 Uiso 1 1 calc GR . . . .
H34C H 0.5479 0.2833 0.5510 0.045 Uiso 1 1 calc GR . . . .
C23 C 0.6590(4) -0.0113(3) 0.7335(2) 0.0451(9) Uani 1 1 d . . . . .
H23 H 0.6457 -0.0359 0.8004 0.054 Uiso 1 1 calc R . . . .
C24 C 0.7668(4) -0.0474(3) 0.7019(3) 0.0455(9) Uani 1 1 d . . . . .
H24 H 0.8280 -0.0978 0.7472 0.055 Uiso 1 1 calc R . . . .
C25 C 0.7879(3) -0.0109(3) 0.6036(2) 0.0350(7) Uani 1 1 d . . . . .
H25 H 0.8630 -0.0374 0.5827 0.042 Uiso 1 1 calc R . . . .
C26 C 0.6121(3) 0.3624(3) 0.0471(2) 0.0345(7) Uani 1 1 d . . . . .
H26A H 0.5298 0.4037 0.0420 0.052 Uiso 1 1 calc GR . . . .
H26B H 0.6296 0.3350 -0.0005 0.052 Uiso 1 1 calc GR . . . .
H26C H 0.6590 0.4074 0.0351 0.052 Uiso 1 1 calc GR . . . .
C37 C 0.8777(3) 0.3365(3) 0.4190(3) 0.0371(8) Uani 1 1 d . . . . .
H37 H 0.8662 0.3901 0.3545 0.045 Uiso 1 1 calc R . . . .
C41 C 0.8047(3) 0.2213(3) 0.5620(3) 0.0343(7) Uani 1 1 d . . . . .
H41 H 0.7433 0.1960 0.5957 0.041 Uiso 1 1 calc R . . . .
C19 C 0.7005(3) 0.0071(2) 0.3948(2) 0.0310(7) Uani 1 1 d . . . . .
H19A H 0.6179 0.0156 0.3961 0.047 Uiso 1 1 calc GR . . . .
H19B H 0.7412 -0.0598 0.4487 0.047 Uiso 1 1 calc GR . . . .
H19C H 0.7324 0.0068 0.3342 0.047 Uiso 1 1 calc GR . . . .
C39 C 1.0022(3) 0.2180(4) 0.5585(4) 0.0561(12) Uani 1 1 d . . . . .
H39 H 1.0754 0.1906 0.5898 0.067 Uiso 1 1 calc R . . . .
C38 C 0.9853(3) 0.2953(4) 0.4649(3) 0.0510(10) Uani 1 1 d . . . . .
H38 H 1.0469 0.3205 0.4316 0.061 Uiso 1 1 calc R . . . .
C33 C 0.8740(3) 0.2313(4) 0.1051(3) 0.0440(9) Uani 1 1 d . . . . .
H33 H 0.8544 0.3023 0.0941 0.053 Uiso 1 1 calc R . . . .
C28 C 0.7926(3) 0.1792(3) 0.1442(2) 0.0313(7) Uani 1 1 d . . . . .
C16 C 0.2269(4) 0.3434(4) 0.5381(4) 0.0578(13) Uani 1 1 d . . . . .
H16 H 0.1994 0.3010 0.5974 0.069 Uiso 1 1 calc R . . . .
C20 C 0.6997(3) 0.0641(2) 0.5363(2) 0.0261(6) Uani 1 1 d . . . . .
C12 C 0.3407(3) 0.3574(3) 0.3955(3) 0.0314(7) Uani 1 1 d . . . . .
C29 C 0.8234(3) 0.0750(3) 0.1583(3) 0.0414(8) Uani 1 1 d . . . . .
H29 H 0.7686 0.0384 0.1830 0.050 Uiso 1 1 calc R . . . .
C8 C 0.9976(3) 0.3758(3) 0.1770(2) 0.0339(7) Uani 1 1 d . . . . .
H8A H 1.0044 0.3533 0.2459 0.051 Uiso 1 1 calc GR . . . .
H8B H 1.0552 0.4105 0.1427 0.051 Uiso 1 1 calc GR . . . .
H8C H 1.0110 0.3142 0.1662 0.051 Uiso 1 1 calc GR . . . .
C11 C 0.3392(3) 0.3850(3) 0.2092(3) 0.0357(7) Uani 1 1 d . . . . .
H11A H 0.3396 0.4576 0.1827 0.054 Uiso 1 1 calc GR . . . .
H11B H 0.2600 0.3835 0.2259 0.054 Uiso 1 1 calc GR . . . .
H11C H 0.3676 0.3586 0.1613 0.054 Uiso 1 1 calc GR . . . .
C31 C 1.0128(4) 0.0769(5) 0.0988(4) 0.0743(16) Uani 1 1 d . . . . .
H31 H 1.0880 0.0419 0.0841 0.089 Uiso 1 1 calc R . . . .
C30 C 0.9333(4) 0.0250(4) 0.1365(3) 0.0590(12) Uani 1 1 d . . . . .
H30 H 0.9537 -0.0461 0.1478 0.071 Uiso 1 1 calc R . . . .
C5AA C 1.0234(11) 0.3969(11) 0.7487(9) 0.089(4) Uiso 0.5 1 d D . P A 2
H5AA H 1.0317 0.3708 0.7010 0.133 Uiso 0.5 1 d R . P A 2
H5AB H 1.0985 0.3709 0.7809 0.133 Uiso 0.5 1 d R . P A 2
H5AC H 0.9963 0.4742 0.7167 0.133 Uiso 0.5 1 d R . P A 2
C9AA C 0.3671(11) 0.1950(12) 0.8252(11) 0.100 Uiso 0.5 1 d D . P B 1
H9AA H 0.3793 0.2222 0.7552 0.119 Uiso 0.5 1 d R . P B 1
H9AB H 0.3217 0.2544 0.8399 0.119 Uiso 0.5 1 d R . P B 1
C1BA C 0.2923(14) 0.1329(13) 0.8477(13) 0.121 Uiso 0.5 1 d D . P B 1
H1BA H 0.2925 0.0863 0.9175 0.146 Uiso 0.5 1 d R . P B 1
H1BB H 0.3119 0.0910 0.8114 0.146 Uiso 0.5 1 d R . P B 1
C6AA C 0.6811(14) 0.1720(13) 0.8859(12) 0.111(5) Uiso 0.5 1 d D . P A 2
H6AA H 0.6201 0.2230 0.8369 0.166 Uiso 0.5 1 d R . P A 2
H6AB H 0.6509 0.1630 0.9495 0.166 Uiso 0.5 1 d R . P A 2
H6AC H 0.7063 0.1042 0.8838 0.166 Uiso 0.5 1 d R . P A 2
C7AA C 0.5783(16) 0.2139(15) 0.8361(13) 0.127(6) Uiso 0.5 1 d D . P B 1
H7AA H 0.5597 0.2709 0.7705 0.191 Uiso 0.5 1 d R . P B 1
H7AB H 0.6543 0.1626 0.8377 0.191 Uiso 0.5 1 d R . P B 1
H7AC H 0.5798 0.2432 0.8796 0.191 Uiso 0.5 1 d R . P B 1
C0AA C 0.9396(15) 0.3548(14) 0.8177(12) 0.121 Uiso 0.5 1 d D . P A 2
H0AA H 0.9824 0.3179 0.8799 0.146 Uiso 0.5 1 d R . P A 2
H0AB H 0.8781 0.4198 0.8136 0.146 Uiso 0.5 1 d R . P A 2
C8AA C 0.865(2) 0.282(2) 0.832(2) 0.205 Uiso 0.5 1 d D . P A 2
H8AA H 0.8440 0.3171 0.7629 0.246 Uiso 0.5 1 d R . P A 2
H8AB H 0.9346 0.2186 0.8459 0.246 Uiso 0.5 1 d R . P A 2
C2AA C 0.4822(12) 0.1566(13) 0.8697(11) 0.106 Uiso 0.5 1 d D . P B 1
H2AA H 0.4674 0.1435 0.9373 0.127 Uiso 0.5 1 d R . P B 1
H2AB H 0.5203 0.0886 0.8671 0.127 Uiso 0.5 1 d R . P B 1
C4AA C 0.7720(13) 0.2228(12) 0.8569(11) 0.101 Uiso 0.5 1 d D . P A 2
H4AA H 0.7939 0.1902 0.9257 0.121 Uiso 0.5 1 d R . P A 2
H4AB H 0.8182 0.1751 0.8289 0.121 Uiso 0.5 1 d R . P A 2
C1AA C 0.1761(13) 0.2332(19) 0.8110(18) 0.202(11) Uiso 0.5 1 d D . P B 1
H1AA H 0.1942 0.2982 0.7695 0.302 Uiso 0.5 1 d R . P B 1
H1AB H 0.1321 0.2399 0.8659 0.302 Uiso 0.5 1 d R . P B 1
H1AC H 0.1298 0.2210 0.7744 0.302 Uiso 0.5 1 d R . P B 1


_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 P4 2.3992(7) . ?
Ru1 P2 2.3514(7) . ?
Ru1 P1 2.3015(7) . ?
Ru1 P3 2.3614(8) . ?
Ru1 N1 2.106(2) . ?
Ru1 C1 2.177(3) . ?
P4 C36 1.844(3) . ?
P4 C35 1.831(3) . ?
P4 C34 1.839(3) . ?
P2 C18 1.837(3) . ?
P2 C19 1.843(3) . ?
P2 C20 1.852(3) . ?
P1 C10 1.835(3) . ?
P1 C12 1.850(3) . ?
P1 C11 1.855(3) . ?
P3 C27 1.844(3) . ?
P3 C26 1.835(3) . ?
P3 C28 1.849(3) . ?
N1 H1 0.79(4) . ?
N1 C3 1.364(4) . ?
C3 C2 1.417(4) . ?
C3 C4 1.423(4) . ?
C7 H7 0.9500 . ?
C7 C2 1.390(4) . ?
C7 C6 1.392(4) . ?
C2 C1 1.520(4) . ?
C6 C9 1.515(4) . ?
C6 C5 1.395(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.391(5) . ?
C21 C20 1.383(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C22 H22 0.9500 . ?
C22 C23 1.391(6) . ?
C15 H15 0.9500 . ?
C15 C14 1.392(7) . ?
C15 C16 1.394(7) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C36 C37 1.406(5) . ?
C36 C41 1.389(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.385(6) . ?
C13 C12 1.400(5) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C5 H5 0.9500 . ?
C5 C4 1.397(4) . ?
C17 H17 0.9500 . ?
C17 C16 1.406(5) . ?
C17 C12 1.385(5) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C14 H14 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C4 C8 1.505(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.396(5) . ?
C40 C39 1.400(7) . ?
C32 H32 0.9500 . ?
C32 C33 1.378(6) . ?
C32 C31 1.397(8) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C23 H23 0.9500 . ?
C23 C24 1.368(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.398(5) . ?
C25 H25 0.9500 . ?
C25 C20 1.391(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C37 H37 0.9500 . ?
C37 C38 1.394(5) . ?
C41 H41 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C39 H39 0.9500 . ?
C39 C38 1.376(7) . ?
C38 H38 0.9500 . ?
C33 H33 0.9500 . ?
C33 C28 1.392(5) . ?
C28 C29 1.402(5) . ?
C16 H16 0.9500 . ?
C29 H29 0.9500 . ?
C29 C30 1.385(6) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C31 H31 0.9500 . ?
C31 C30 1.368(8) . ?
C30 H30 0.9500 . ?
C5AA H5AA 0.9801 . ?
C5AA H5AB 0.9800 . ?
C5AA H5AC 0.9801 . ?
C5AA C0AA 1.467(11) . ?
C9AA H9AA 0.9899 . ?
C9AA H9AB 0.9901 . ?
C9AA C1BA 1.438(14) . ?
C9AA C2AA 1.473(14) . ?
C1BA H1BA 0.9900 . ?
C1BA H1BB 0.9898 . ?
C1BA C1AA 1.609(16) . ?
C6AA H6AA 0.9799 . ?
C6AA H6AB 0.9800 . ?
C6AA H6AC 0.9801 . ?
C6AA C4AA 1.481(14) . ?
C7AA H7AA 0.9801 . ?
C7AA H7AB 0.9800 . ?
C7AA H7AC 0.9799 . ?
C7AA C2AA 1.598(15) . ?
C0AA H0AA 0.9900 . ?
C0AA H0AB 0.9900 . ?
C0AA C8AA 1.599(15) . ?
C8AA H8AA 0.9899 . ?
C8AA H8AB 0.9899 . ?
C8AA C4AA 1.588(15) . ?
C2AA H2AA 0.9900 . ?
C2AA H2AB 0.9899 . ?
C4AA H4AA 0.9901 . ?
C4AA H4AB 0.9899 . ?
C1AA H1AA 0.9802 . ?
C1AA H1AB 0.9799 . ?
C1AA H1AC 0.9799 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Ru1 P4 92.92(3) . . ?
P2 Ru1 P3 91.76(3) . . ?
P1 Ru1 P4 100.33(3) . . ?
P1 Ru1 P2 101.19(3) . . ?
P1 Ru1 P3 93.19(3) . . ?
P3 Ru1 P4 164.55(3) . . ?
N1 Ru1 P4 80.10(7) . . ?
N1 Ru1 P2 92.35(7) . . ?
N1 Ru1 P1 166.39(7) . . ?
N1 Ru1 P3 85.00(7) . . ?
N1 Ru1 C1 78.92(10) . . ?
C1 Ru1 P4 86.57(8) . . ?
C1 Ru1 P2 171.22(8) . . ?
C1 Ru1 P1 87.51(8) . . ?
C1 Ru1 P3 86.57(8) . . ?
C36 P4 Ru1 115.31(10) . . ?
C35 P4 Ru1 115.53(11) . . ?
C35 P4 C36 99.28(15) . . ?
C35 P4 C34 96.90(15) . . ?
C34 P4 Ru1 126.21(10) . . ?
C34 P4 C36 98.92(15) . . ?
C18 P2 Ru1 112.55(10) . . ?
C18 P2 C19 98.91(16) . . ?
C18 P2 C20 101.71(15) . . ?
C19 P2 Ru1 121.56(11) . . ?
C19 P2 C20 95.69(14) . . ?
C20 P2 Ru1 122.25(10) . . ?
C10 P1 Ru1 121.12(12) . . ?
C10 P1 C12 99.52(15) . . ?
C10 P1 C11 98.22(16) . . ?
C12 P1 Ru1 120.68(10) . . ?
C12 P1 C11 96.46(16) . . ?
C11 P1 Ru1 115.93(11) . . ?
C27 P3 Ru1 122.05(11) . . ?
C27 P3 C28 99.54(16) . . ?
C26 P3 Ru1 117.31(12) . . ?
C26 P3 C27 97.64(16) . . ?
C26 P3 C28 97.50(16) . . ?
C28 P3 Ru1 118.10(10) . . ?
Ru1 N1 H1 127(3) . . ?
C3 N1 Ru1 117.8(2) . . ?
C3 N1 H1 115(3) . . ?
N1 C3 C2 116.6(3) . . ?
N1 C3 C4 124.4(3) . . ?
C2 C3 C4 119.0(3) . . ?
C2 C7 H7 119.0 . . ?
C2 C7 C6 122.0(3) . . ?
C6 C7 H7 119.0 . . ?
C3 C2 C1 117.1(2) . . ?
C7 C2 C3 119.7(3) . . ?
C7 C2 C1 123.2(3) . . ?
C7 C6 C9 120.4(3) . . ?
C7 C6 C5 118.0(3) . . ?
C5 C6 C9 121.6(3) . . ?
C22 C21 H21 119.1 . . ?
C20 C21 H21 119.1 . . ?
C20 C21 C22 121.8(3) . . ?
Ru1 C1 H1A 109.8 . . ?
Ru1 C1 H1B 109.8 . . ?
C2 C1 Ru1 109.42(19) . . ?
C2 C1 H1A 109.8 . . ?
C2 C1 H1B 109.8 . . ?
H1A C1 H1B 108.2 . . ?
C21 C22 H22 120.4 . . ?
C23 C22 C21 119.2(4) . . ?
C23 C22 H22 120.4 . . ?
C14 C15 H15 120.3 . . ?
C14 C15 C16 119.3(4) . . ?
C16 C15 H15 120.3 . . ?
P1 C10 H10A 109.5 . . ?
P1 C10 H10B 109.5 . . ?
P1 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C37 C36 P4 120.1(3) . . ?
C41 C36 P4 121.2(3) . . ?
C41 C36 C37 118.7(3) . . ?
C14 C13 H13 119.5 . . ?
C14 C13 C12 121.1(4) . . ?
C12 C13 H13 119.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C5 H5 118.8 . . ?
C6 C5 C4 122.4(3) . . ?
C4 C5 H5 118.8 . . ?
C16 C17 H17 119.3 . . ?
C12 C17 H17 119.3 . . ?
C12 C17 C16 121.4(4) . . ?
P4 C35 H35A 109.5 . . ?
P4 C35 H35B 109.5 . . ?
P4 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C15 C14 H14 119.7 . . ?
C13 C14 C15 120.5(4) . . ?
C13 C14 H14 119.7 . . ?
P3 C27 H27A 109.5 . . ?
P3 C27 H27B 109.5 . . ?
P3 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
P2 C18 H18A 109.5 . . ?
P2 C18 H18B 109.5 . . ?
P2 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C3 C4 C8 120.3(3) . . ?
C5 C4 C3 118.8(3) . . ?
C5 C4 C8 120.9(3) . . ?
C41 C40 H40 120.3 . . ?
C41 C40 C39 119.3(4) . . ?
C39 C40 H40 120.3 . . ?
C33 C32 H32 120.0 . . ?
C33 C32 C31 120.0(5) . . ?
C31 C32 H32 120.0 . . ?
P4 C34 H34A 109.5 . . ?
P4 C34 H34B 109.5 . . ?
P4 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.7(3) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 H24 119.6 . . ?
C23 C24 C25 120.7(3) . . ?
C25 C24 H24 119.6 . . ?
C24 C25 H25 119.8 . . ?
C20 C25 C24 120.4(4) . . ?
C20 C25 H25 119.8 . . ?
P3 C26 H26A 109.5 . . ?
P3 C26 H26B 109.5 . . ?
P3 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C36 C37 H37 119.7 . . ?
C38 C37 C36 120.5(4) . . ?
C38 C37 H37 119.7 . . ?
C36 C41 C40 121.0(4) . . ?
C36 C41 H41 119.5 . . ?
C40 C41 H41 119.5 . . ?
P2 C19 H19A 109.5 . . ?
P2 C19 H19B 109.5 . . ?
P2 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C40 C39 H39 119.8 . . ?
C38 C39 C40 120.5(3) . . ?
C38 C39 H39 119.8 . . ?
C37 C38 H38 120.0 . . ?
C39 C38 C37 120.0(4) . . ?
C39 C38 H38 120.0 . . ?
C32 C33 H33 119.4 . . ?
C32 C33 C28 121.1(4) . . ?
C28 C33 H33 119.4 . . ?
C33 C28 P3 119.1(3) . . ?
C33 C28 C29 118.2(3) . . ?
C29 C28 P3 122.6(3) . . ?
C15 C16 C17 119.5(4) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C21 C20 P2 118.5(2) . . ?
C21 C20 C25 118.1(3) . . ?
C25 C20 P2 123.4(3) . . ?
C13 C12 P1 118.9(3) . . ?
C17 C12 P1 122.9(3) . . ?
C17 C12 C13 118.2(3) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 C28 120.3(4) . . ?
C30 C29 H29 119.8 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
P1 C11 H11A 109.5 . . ?
P1 C11 H11B 109.5 . . ?
P1 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C32 C31 H31 120.2 . . ?
C30 C31 C32 119.5(4) . . ?
C30 C31 H31 120.2 . . ?
C29 C30 H30 119.6 . . ?
C31 C30 C29 120.9(5) . . ?
C31 C30 H30 119.6 . . ?
H5AA C5AA H5AB 109.5 . . ?
H5AA C5AA H5AC 109.5 . . ?
H5AB C5AA H5AC 109.5 . . ?
C0AA C5AA H5AA 106.0 . . ?
C0AA C5AA H5AB 110.5 . . ?
C0AA C5AA H5AC 111.8 . . ?
H9AA C9AA H9AB 109.5 . . ?
C1BA C9AA H9AA 106.1 . . ?
C1BA C9AA H9AB 105.0 . . ?
C1BA C9AA C2AA 125.1(14) . . ?
C2AA C9AA H9AA 105.8 . . ?
C2AA C9AA H9AB 104.8 . . ?
C9AA C1BA H1BA 112.1 . . ?
C9AA C1BA H1BB 112.0 . . ?
C9AA C1BA C1AA 94.3(10) . . ?
H1BA C1BA H1BB 110.2 . . ?
C1AA C1BA H1BA 112.5 . . ?
C1AA C1BA H1BB 114.8 . . ?
H6AA C6AA H6AB 109.5 . . ?
H6AA C6AA H6AC 109.5 . . ?
H6AB C6AA H6AC 109.5 . . ?
C4AA C6AA H6AA 102.4 . . ?
C4AA C6AA H6AB 112.7 . . ?
C4AA C6AA H6AC 113.0 . . ?
H7AA C7AA H7AB 109.5 . . ?
H7AA C7AA H7AC 109.5 . . ?
H7AB C7AA H7AC 109.5 . . ?
C2AA C7AA H7AA 109.6 . . ?
C2AA C7AA H7AB 109.5 . . ?
C2AA C7AA H7AC 109.4 . . ?
C5AA C0AA H0AA 102.7 . . ?
C5AA C0AA H0AB 102.2 . . ?
C5AA C0AA C8AA 136.8(18) . . ?
H0AA C0AA H0AB 109.5 . . ?
C8AA C0AA H0AA 102.7 . . ?
C8AA C0AA H0AB 101.4 . . ?
C0AA C8AA H8AA 92.7 . . ?
C0AA C8AA H8AB 92.7 . . ?
H8AA C8AA H8AB 109.5 . . ?
C4AA C8AA C0AA 168(2) . . ?
C4AA C8AA H8AA 91.1 . . ?
C4AA C8AA H8AB 96.9 . . ?
C9AA C2AA C7AA 127.7(14) . . ?
C9AA C2AA H2AA 105.2 . . ?
C9AA C2AA H2AB 103.6 . . ?
C7AA C2AA H2AA 105.2 . . ?
C7AA C2AA H2AB 105.0 . . ?
H2AA C2AA H2AB 109.5 . . ?
C6AA C4AA C8AA 175.0(18) . . ?
C6AA C4AA H4AA 88.3 . . ?
C6AA C4AA H4AB 91.6 . . ?
C8AA C4AA H4AA 88.8 . . ?
C8AA C4AA H4AB 93.2 . . ?
H4AA C4AA H4AB 109.5 . . ?
C1BA C1AA H1AA 111.0 . . ?
C1BA C1AA H1AB 110.3 . . ?
C1BA C1AA H1AC 107.1 . . ?
H1AA C1AA H1AB 109.5 . . ?
H1AA C1AA H1AC 109.5 . . ?
H1AB C1AA H1AC 109.5 . . ?

_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_c2_c_a
_database_code_depnum_ccdc_archive 'CCDC 1895005'
loop_
_audit_author_name
_audit_author_address
'Kelly Aldrich'
;Michigan State University
United States of America
;
_audit_update_record             
;
2019-02-01 deposited with the CCDC.	2019-03-18 downloaded from the CCDC.
;
_audit_creation_date             2019-01-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C32 H44 Cl2 P4 Ru'
_chemical_formula_sum            'C32 H44 Cl2 P4 Ru'
_chemical_formula_weight         724.52
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   22.4079(19)
_cell_length_b                   8.4614(3)
_cell_length_c                   18.3999(10)
_cell_angle_alpha                90
_cell_angle_beta                 106.429(4)
_cell_angle_gamma                90
_cell_volume                     3346.2(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4412
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.24
_cell_measurement_theta_min      2.31
_shelx_estimated_absorpt_T_max   0.921
_shelx_estimated_absorpt_T_min   0.793
_exptl_absorpt_coefficient_mu    0.841
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6721
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0703 before and 0.0614 after correction. The Ratio of minimum to maximum transmission is 0.9019. The λ/2 correction factor is 0.00150.'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.289
_exptl_crystal_size_mid          0.141
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
Data was collected using a BRUKER CCD (charge coupled device) based
diffractometer equipped with an Oxford low-temperature apparatus operating at
173 K.  A suitable crystal was chosen and mounted on a nylon loop using 
Paratone oil.  Data  were measured using omega and phi scans of 0.5° per frame 
for 30 s. The total number of images were based on 
results from the program COSMO where redundancy was expected to be 4 and 
completeness to 0.83Å to 100%. Cell parameters were
retrieved using APEX II software and refined using SAINT on all observed
reflections.Data reduction was performed using the SAINT software which 
corrects for Lp. Scaling and absorption corrections were applied using SADABS6 
multi-scan technique, supplied by George Sheldrick.  The structures are solved 
by the direct method using the SHELXS-97 program and refined by least squares 
method on F2, SHELXL-97, incorporated in OLEX2. 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0610
_diffrn_reflns_av_unetI/netI     0.0535
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            13278
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.371
_diffrn_reflns_theta_min         1.895
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2426
_reflns_number_total             3067
_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       'APEX2 (BRUKER, V2012.10-0, 2012)'
_computing_data_collection       'COSMO (BRUKER, V1.61, 2009)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
'SHELXS (Sheldrick, Acta Cryst. A64 2008, 112-122)'
_refine_diff_density_max         0.865
_refine_diff_density_min         -0.518
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         3067
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0436
_refine_ls_restrained_S_all      1.041
_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)+(0.0438P)²+8.7695P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0970
_refine_ls_wR_factor_ref         0.1075
_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:
 C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.5000 0.38429(5) 0.7500 0.02178(15) Uani 1 2 d S T P . .
Cl1 Cl 0.55492(5) 0.59768(12) 0.83446(7) 0.0422(3) Uani 1 1 d . . . . .
P1 P 0.58713(5) 0.42882(12) 0.69828(6) 0.0261(3) Uani 1 1 d . . . . .
P2 P 0.54437(5) 0.20324(12) 0.84292(6) 0.0237(2) Uani 1 1 d . . . . .
C1 C 0.66360(19) 0.4728(5) 0.7638(2) 0.0357(10) Uani 1 1 d . . . . .
H1A H 0.6588 0.5484 0.8021 0.054 Uiso 1 1 calc GR . . . .
H1B H 0.6906 0.5184 0.7356 0.054 Uiso 1 1 calc GR . . . .
H1C H 0.6823 0.3752 0.7887 0.054 Uiso 1 1 calc GR . . . .
C2 C 0.5766(2) 0.6100(5) 0.6422(3) 0.0364(11) Uani 1 1 d . . . . .
H2A H 0.5384 0.6022 0.6002 0.055 Uiso 1 1 calc GR . . . .
H2B H 0.6123 0.6248 0.6220 0.055 Uiso 1 1 calc GR . . . .
H2C H 0.5736 0.7002 0.6744 0.055 Uiso 1 1 calc GR . . . .
C3 C 0.61387(17) 0.2904(4) 0.6367(2) 0.0250(9) Uani 1 1 d . . . . .
C4 C 0.60114(18) 0.3124(5) 0.5591(2) 0.0292(9) Uani 1 1 d . . . . .
H4 H 0.5760 0.3989 0.5357 0.035 Uiso 1 1 calc R . . . .
C5 C 0.6246(2) 0.2100(5) 0.5151(2) 0.0378(11) Uani 1 1 d . . . . .
H5 H 0.6152 0.2265 0.4620 0.045 Uiso 1 1 calc R . . . .
C6 C 0.6615(2) 0.0849(6) 0.5479(3) 0.0426(12) Uani 1 1 d . . . . .
H6 H 0.6784 0.0166 0.5178 0.051 Uiso 1 1 calc R . . . .
C7 C 0.6740(2) 0.0587(5) 0.6245(3) 0.0386(11) Uani 1 1 d . . . . .
H7 H 0.6983 -0.0298 0.6471 0.046 Uiso 1 1 calc R . . . .
C8 C 0.65098(18) 0.1614(5) 0.6687(2) 0.0294(9) Uani 1 1 d . . . . .
H8 H 0.6606 0.1438 0.7217 0.035 Uiso 1 1 calc R . . . .
C9 C 0.50116(19) 0.0235(5) 0.8493(3) 0.0363(10) Uani 1 1 d . . . . .
H9A H 0.4584 0.0511 0.8480 0.055 Uiso 1 1 calc GR . . . .
H9B H 0.5212 -0.0312 0.8969 0.055 Uiso 1 1 calc GR . . . .
H9C H 0.5006 -0.0458 0.8065 0.055 Uiso 1 1 calc GR . . . .
C10 C 0.5550(2) 0.2800(6) 0.9386(2) 0.0406(11) Uani 1 1 d . . . . .
H10A H 0.5814 0.3744 0.9460 0.061 Uiso 1 1 calc GR . . . .
H10B H 0.5749 0.1993 0.9757 0.061 Uiso 1 1 calc GR . . . .
H10C H 0.5144 0.3077 0.9453 0.061 Uiso 1 1 calc GR . . . .
C11 C 0.62307(17) 0.1218(4) 0.8559(2) 0.0218(8) Uani 1 1 d . . . . .
C12 C 0.67475(19) 0.2101(5) 0.8946(2) 0.0316(10) Uani 1 1 d . . . . .
H12 H 0.6692 0.3132 0.9120 0.038 Uiso 1 1 calc R . . . .
C13 C 0.7340(2) 0.1488(6) 0.9079(3) 0.0404(11) Uani 1 1 d . . . . .
H13 H 0.7689 0.2108 0.9337 0.048 Uiso 1 1 calc R . . . .
C14 C 0.7428(2) -0.0008(6) 0.8840(3) 0.0426(12) Uani 1 1 d . . . . .
H14 H 0.7837 -0.0426 0.8934 0.051 Uiso 1 1 calc R . . . .
C15 C 0.6923(2) -0.0896(5) 0.8466(3) 0.0417(12) Uani 1 1 d . . . . .
H15 H 0.6981 -0.1935 0.8302 0.050 Uiso 1 1 calc R . . . .
C16 C 0.63254(19) -0.0279(5) 0.8324(2) 0.0313(10) Uani 1 1 d . . . . .
H16 H 0.5978 -0.0901 0.8062 0.038 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 2.4714(10) 2_656 ?
Ru1 Cl1 2.4714(11) . ?
Ru1 P1 2.4311(10) 2_656 ?
Ru1 P1 2.4311(10) . ?
Ru1 P2 2.3015(10) . ?
Ru1 P2 2.3015(10) 2_656 ?
P1 C1 1.833(4) . ?
P1 C2 1.825(4) . ?
P1 C3 1.844(4) . ?
P2 C9 1.824(4) . ?
P2 C10 1.828(4) . ?
P2 C11 1.845(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.388(5) . ?
C3 C8 1.397(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.387(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.373(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.375(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.385(6) . ?
C8 H8 0.9500 . ?
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 1.392(5) . ?
C11 C16 1.374(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.382(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.372(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.371(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.392(6) . ?
C16 H16 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Ru1 Cl1 86.13(6) 2_656 . ?
P1 Ru1 Cl1 79.68(4) . . ?
P1 Ru1 Cl1 79.68(4) 2_656 2_656 ?
P1 Ru1 Cl1 87.29(4) 2_656 . ?
P1 Ru1 Cl1 87.29(4) . 2_656 ?
P1 Ru1 P1 162.17(5) 2_656 . ?
P2 Ru1 Cl1 89.17(4) . . ?
P2 Ru1 Cl1 89.17(4) 2_656 2_656 ?
P2 Ru1 Cl1 170.78(4) . 2_656 ?
P2 Ru1 Cl1 170.78(4) 2_656 . ?
P2 Ru1 P1 99.67(4) 2_656 2_656 ?
P2 Ru1 P1 99.67(4) . . ?
P2 Ru1 P1 92.20(4) . 2_656 ?
P2 Ru1 P1 92.20(4) 2_656 . ?
P2 Ru1 P2 96.54(5) 2_656 . ?
C1 P1 Ru1 118.62(14) . . ?
C1 P1 C3 97.31(19) . . ?
C2 P1 Ru1 111.21(14) . . ?
C2 P1 C1 98.5(2) . . ?
C2 P1 C3 101.46(19) . . ?
C3 P1 Ru1 125.36(12) . . ?
C9 P2 Ru1 118.49(14) . . ?
C9 P2 C10 99.3(2) . . ?
C9 P2 C11 100.70(18) . . ?
C10 P2 Ru1 112.96(15) . . ?
C10 P2 C11 98.53(18) . . ?
C11 P2 Ru1 122.77(12) . . ?
P1 C1 H1A 109.5 . . ?
P1 C1 H1B 109.5 . . ?
P1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
P1 C2 H2A 109.5 . . ?
P1 C2 H2B 109.5 . . ?
P1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 P1 122.7(3) . . ?
C4 C3 C8 117.6(4) . . ?
C8 C3 P1 119.7(3) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 C3 121.0(4) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.4(4) . . ?
C6 C5 H5 119.8 . . ?
C5 C6 H6 120.1 . . ?
C5 C6 C7 119.8(4) . . ?
C7 C6 H6 120.1 . . ?
C6 C7 H7 120.0 . . ?
C6 C7 C8 120.0(4) . . ?
C8 C7 H7 120.0 . . ?
C3 C8 H8 119.4 . . ?
C7 C8 C3 121.2(4) . . ?
C7 C8 H8 119.4 . . ?
P2 C9 H9A 109.5 . . ?
P2 C9 H9B 109.5 . . ?
P2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
P2 C10 H10A 109.5 . . ?
P2 C10 H10B 109.5 . . ?
P2 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 P2 119.5(3) . . ?
C16 C11 P2 122.0(3) . . ?
C16 C11 C12 118.4(4) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 C11 120.5(4) . . ?
C13 C12 H12 119.7 . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.5(4) . . ?
C14 C13 H13 119.7 . . ?
C13 C14 H14 120.2 . . ?
C15 C14 C13 119.6(4) . . ?
C15 C14 H14 120.2 . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120.2(4) . . ?
C16 C15 H15 119.9 . . ?
C11 C16 C15 120.9(4) . . ?
C11 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_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_p1-_a
_database_code_depnum_ccdc_archive 'CCDC 1895001'
loop_
_audit_author_name
_audit_author_address
'Kelly Aldrich'
;Michigan State University
United States of America
;
_audit_update_record             
;
2019-02-01 deposited with the CCDC.	2019-03-18 downloaded from the CCDC.
;
_audit_creation_date             2019-01-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C30 H52 N2 P2 Ru'
_chemical_formula_sum            'C30 H52 N2 P2 Ru'
_chemical_formula_weight         603.74
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   9.2674(2)
_cell_length_b                   9.4247(2)
_cell_length_c                   11.0702(2)
_cell_angle_alpha                65.8160(10)
_cell_angle_beta                 77.352(2)
_cell_angle_gamma                68.2570(10)
_cell_volume                     816.71(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    4565
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      72.02
_cell_measurement_theta_min      4.39
_shelx_estimated_absorpt_T_max   0.766
_shelx_estimated_absorpt_T_min   0.480
_exptl_absorpt_coefficient_mu    4.939
_exptl_absorpt_correction_T_max  0.5235
_exptl_absorpt_correction_T_min  0.3505
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.0900 before and 0.0690 after correction. The Ratio of minimum to maximum transmission is 0.6695. The λ/2 correction factor is 0.0015.'
_exptl_crystal_colour            'dark green'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             320
_exptl_crystal_size_max          0.174
_exptl_crystal_size_mid          0.115
_exptl_crystal_size_min          0.057
_exptl_special_details           
;
Data was collected using a BRUKER CCD (charge coupled device) based
diffractometer equipped with an Oxford low-temperature apparatus operating at
173 K.  A suitable crystal was chosen and mounted on a nylon loop using 
Paratone oil.  Data  were measured using omega and phi scans of 1.0° per frame 
for 30 s. The total number of images were based on 
results from the program COSMO where redundancy was expected to be 4 and 
completeness to 0.83Å to 100%. Cell parameters were
retrieved using APEX II software and refined using SAINT on all observed
reflections.Data reduction was performed using the SAINT software which 
corrects for Lp. Scaling and absorption corrections were applied using SADABS6 
multi-scan technique, supplied by George Sheldrick.  The structures are solved 
by the direct method using the SHELXS-97 program and refined by least squares 
method on F2, SHELXL-97, incorporated in OLEX2. 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1021
_diffrn_reflns_av_unetI/netI     0.0783
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12542
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.069
_diffrn_reflns_theta_min         4.392
_diffrn_ambient_temperature      173.01
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2743
_reflns_number_total             3103
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'COSMO (BRUKER, V1.61, 2009)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
'SHELXS (Sheldrick, Acta Cryst. A64 2008, 112-122)'
_refine_diff_density_max         1.397
_refine_diff_density_min         -1.072
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         3103
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0447
_refine_ls_restrained_S_all      0.977
_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)+(0.0460P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1003
_refine_ls_wR_factor_ref         0.1031
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C10(H10), C7(H7)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C3(H3), C4(H4)
2.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C15(H15A,H15B,H15C), C8(H8A,H8B,H8C), C11(H11A,H11B,
 H11C), C14(H14A,H14B,H14C), C9(H9A,H9B,H9C), C13(H13A,H13B,H13C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.5000 0.5000 0.5000 0.02473(14) Uani 1 2 d S T P . .
P1 P 0.27962(11) 0.47657(12) 0.65294(10) 0.0322(2) Uani 1 1 d . . . . .
N1 N 0.6040(3) 0.4750(4) 0.6305(3) 0.0257(6) Uani 1 1 d . . . . .
C1 C 0.6823(4) 0.4544(5) 0.7290(4) 0.0274(8) Uani 1 1 d . . . . .
C2 C 0.6769(4) 0.5917(5) 0.7564(4) 0.0329(9) Uani 1 1 d . . . . .
C6 C 0.7713(4) 0.2931(5) 0.8076(4) 0.0308(8) Uani 1 1 d . . . . .
C5 C 0.8501(5) 0.2754(5) 0.9088(4) 0.0381(10) Uani 1 1 d . . . . .
H5 H 0.9085 0.1687 0.9620 0.046 Uiso 1 1 calc R . . . .
C10 C 0.7805(5) 0.1436(5) 0.7830(4) 0.0360(9) Uani 1 1 d . . . . .
H10 H 0.7056 0.1795 0.7155 0.043 Uiso 1 1 calc R . . . .
C3 C 0.7590(5) 0.5653(5) 0.8586(4) 0.0377(9) Uani 1 1 d . . . . .
H3 H 0.7556 0.6565 0.8770 0.045 Uiso 1 1 calc R . . . .
C7 C 0.5787(5) 0.7634(5) 0.6785(5) 0.0388(10) Uani 1 1 d . . . . .
H7 H 0.5334 0.7577 0.6072 0.047 Uiso 1 1 calc R . . . .
C4 C 0.8459(5) 0.4093(6) 0.9344(4) 0.0418(10) Uani 1 1 d . . . . .
H4 H 0.9021 0.3942 1.0032 0.050 Uiso 1 1 calc R . . . .
C12 C 0.7331(6) 0.0162(6) 0.9084(5) 0.0505(12) Uani 1 1 d . . . . .
H12A H 0.8064 -0.0232 0.9756 0.076 Uiso 1 1 calc GR . . . .
H12B H 0.7347 -0.0760 0.8877 0.076 Uiso 1 1 calc GR . . . .
H12C H 0.6278 0.0659 0.9427 0.076 Uiso 1 1 calc GR . . . .
C15 C 0.3178(6) 0.3540(7) 0.8253(5) 0.0565(13) Uani 1 1 d . . . . .
H15A H 0.2189 0.3544 0.8795 0.085 Uiso 1 1 calc GR . . . .
H15B H 0.3753 0.4002 0.8560 0.085 Uiso 1 1 calc GR . . . .
H15C H 0.3801 0.2412 0.8334 0.085 Uiso 1 1 calc GR . . . .
C8 C 0.6767(6) 0.8799(6) 0.6123(5) 0.0544(13) Uani 1 1 d . . . . .
H8A H 0.7244 0.8850 0.6806 0.082 Uiso 1 1 calc GR . . . .
H8B H 0.6096 0.9896 0.5636 0.082 Uiso 1 1 calc GR . . . .
H8C H 0.7585 0.8395 0.5506 0.082 Uiso 1 1 calc GR . . . .
C11 C 0.9419(6) 0.0698(6) 0.7264(6) 0.0573(13) Uani 1 1 d . . . . .
H11A H 0.9681 0.1521 0.6436 0.086 Uiso 1 1 calc GR . . . .
H11B H 0.9442 -0.0246 0.7084 0.086 Uiso 1 1 calc GR . . . .
H11C H 1.0178 0.0341 0.7906 0.086 Uiso 1 1 calc GR . . . .
C14 C 0.1562(7) 0.3886(9) 0.6202(6) 0.0754(19) Uani 1 1 d . . . . .
H14A H 0.2114 0.2723 0.6357 0.113 Uiso 1 1 calc GR . . . .
H14B H 0.1299 0.4462 0.5276 0.113 Uiso 1 1 calc GR . . . .
H14C H 0.0605 0.3994 0.6794 0.113 Uiso 1 1 calc GR . . . .
C9 C 0.4448(7) 0.8292(7) 0.7692(7) 0.0711(17) Uani 1 1 d . . . . .
H9A H 0.3829 0.7540 0.8103 0.107 Uiso 1 1 calc GR . . . .
H9B H 0.3785 0.9375 0.7170 0.107 Uiso 1 1 calc GR . . . .
H9C H 0.4868 0.8383 0.8386 0.107 Uiso 1 1 calc GR . . . .
C13 C 0.1444(7) 0.6684(7) 0.6654(7) 0.0752(19) Uani 1 1 d . . . . .
H13A H 0.1061 0.7427 0.5782 0.113 Uiso 1 1 calc GR . . . .
H13B H 0.1979 0.7190 0.6953 0.113 Uiso 1 1 calc GR . . . .
H13C H 0.0564 0.6468 0.7294 0.113 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 2.3665(10) 2_666 ?
Ru1 P1 2.3664(10) . ?
Ru1 N1 1.799(3) 2_666 ?
Ru1 N1 1.799(3) . ?
P1 C15 1.813(4) . ?
P1 C14 1.805(5) . ?
P1 C13 1.819(5) . ?
N1 C1 1.349(4) . ?
C1 C2 1.427(5) . ?
C1 C6 1.432(5) . ?
C2 C3 1.388(5) . ?
C2 C7 1.517(5) . ?
C6 C5 1.391(5) . ?
C6 C10 1.511(6) . ?
C5 H5 0.9500 . ?
C5 C4 1.387(6) . ?
C10 H10 1.0000 . ?
C10 C12 1.523(6) . ?
C10 C11 1.513(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.387(6) . ?
C7 H7 1.0000 . ?
C7 C8 1.534(6) . ?
C7 C9 1.526(7) . ?
C4 H4 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Ru1 P1 180.0 . 2_666 ?
N1 Ru1 P1 89.39(10) 2_666 2_666 ?
N1 Ru1 P1 89.39(10) . . ?
N1 Ru1 P1 90.61(10) 2_666 . ?
N1 Ru1 P1 90.61(10) . 2_666 ?
N1 Ru1 N1 180.0 . 2_666 ?
C15 P1 Ru1 116.45(17) . . ?
C15 P1 C13 101.6(3) . . ?
C14 P1 Ru1 115.23(19) . . ?
C14 P1 C15 103.1(3) . . ?
C14 P1 C13 103.2(3) . . ?
C13 P1 Ru1 115.4(2) . . ?
C1 N1 Ru1 179.3(3) . . ?
N1 C1 C2 120.8(3) . . ?
N1 C1 C6 119.8(3) . . ?
C2 C1 C6 119.4(3) . . ?
C1 C2 C7 120.7(3) . . ?
C3 C2 C1 119.0(4) . . ?
C3 C2 C7 120.2(4) . . ?
C1 C6 C10 121.5(3) . . ?
C5 C6 C1 118.6(4) . . ?
C5 C6 C10 119.9(3) . . ?
C6 C5 H5 119.1 . . ?
C4 C5 C6 121.9(4) . . ?
C4 C5 H5 119.1 . . ?
C6 C10 H10 107.8 . . ?
C6 C10 C12 111.7(4) . . ?
C6 C10 C11 110.9(4) . . ?
C12 C10 H10 107.8 . . ?
C11 C10 H10 107.8 . . ?
C11 C10 C12 110.7(4) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 C2 121.7(4) . . ?
C4 C3 H3 119.2 . . ?
C2 C7 H7 108.2 . . ?
C2 C7 C8 111.6(4) . . ?
C2 C7 C9 110.1(4) . . ?
C8 C7 H7 108.2 . . ?
C9 C7 H7 108.2 . . ?
C9 C7 C8 110.4(4) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 C5 119.5(4) . . ?
C3 C4 H4 120.3 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
P1 C15 H15A 109.5 . . ?
P1 C15 H15B 109.5 . . ?
P1 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
P1 C14 H14A 109.5 . . ?
P1 C14 H14B 109.5 . . ?
P1 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
P1 C13 H13A 109.5 . . ?
P1 C13 H13B 109.5 . . ?
P1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_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_pna21
_database_code_depnum_ccdc_archive 'CCDC 1895272'
loop_
_audit_author_name
_audit_author_address
'Kelly E Aldrich'
;Michigan State University
United States of America
;
_audit_update_record             
;
2019-02-02 deposited with the CCDC.	2019-03-18 downloaded from the CCDC.
;
_audit_creation_date             2019-01-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '12(C15 H26 N P)'
_chemical_formula_sum            'C180 H312 N12 P12'
_chemical_formula_weight         3016.04
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   13.4178(8)
_cell_length_b                   20.5314(11)
_cell_length_c                   17.4463(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4806.2(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    4393
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      71.036
_cell_measurement_theta_min      3.934
_shelx_estimated_absorpt_T_max   0.885
_shelx_estimated_absorpt_T_min   0.828
_exptl_absorpt_coefficient_mu    1.353
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.6687
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.0800 before and 0.0608 after correction. The Ratio of minimum to maximum transmission is 0.8873. The λ/2 correction factor is 0.0015.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.042
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1656
_exptl_crystal_size_max          0.145
_exptl_crystal_size_mid          0.123
_exptl_crystal_size_min          0.093
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1413
_diffrn_reflns_av_unetI/netI     0.1385
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            26930
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.196
_diffrn_reflns_theta_min         3.294
_diffrn_ambient_temperature      173.01
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'sealed tube'
_reflns_Friedel_coverage         0.936
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.990
_reflns_number_gt                4032
_reflns_number_total             8822
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.554
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.061
_refine_ls_abs_structure_details 
;
 Flack x determined using 1113 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.03(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     404
_refine_ls_number_reflns         8822
_refine_ls_number_restraints     412
_refine_ls_R_factor_all          0.2024
_refine_ls_R_factor_gt           0.0951
_refine_ls_restrained_S_all      1.036
_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)+(0.0959P)²+2.2610P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2092
_refine_ls_wR_factor_ref         0.2672
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.49(10)
 0.51(10)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C40B-C36B
 1.53 with sigma of 0.02
 C32B-C37B
 1.46 with sigma of 0.02
 C38B-C37B = C37B-C39B
 1.55 with sigma of 0.02
 C39B-C37B
 1.55 with sigma of 0.02
 C42B-C41B
 2.57 with sigma of 0.04
 C32B-C39B
 2.55 with sigma of 0.04
 C39B-C38B
 2.55 with sigma of 0.04
 C39B-C32B
 2.7 with sigma of 0.04
4. Uiso/Uaniso restraints and constraints
Uanis(C1) = Uanis(C2) = Uanis(C3) = Uanis(C4) = Uanis(C5) = Uanis(C6) =
Uanis(C16) = Uanis(C17) = Uanis(C18) = Uanis(C19) = Uanis(C20) = Uanis(C21)
Uanis(C15B) = Uanis(C14A) = Uanis(C14B) = Uanis(C13A) = Uanis(C13B) =
Uanis(C15A)
Uanis(C29A) = Uanis(C29B) = Uanis(C30B) = Uanis(C30A) = Uanis(C28A) =
Uanis(C28B)
Uanis(N3B) = Uanis(N3A)
Uanis(C36B) = Uanis(C31B) = Uanis(C32B) = Uanis(C33B) = Uanis(C34B) =
Uanis(C35B)
Uanis(C34A) = Uanis(C35A) = Uanis(C36A) = Uanis(C31A) = Uanis(C32A) =
Uanis(C33A)
5. Rigid body (RIGU) restrains
 C8, C9, C7, C2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C11, C10, C12, C6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C41B, C42B, C40B, C36B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C38B, C37B, C39B, C32B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C8, C7, C9, C2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C27, C25, C26, C21, C16, C17, C18, C19, C20, C22, C24, C23
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C8, C7, C9, C2, C3, C4, C5, C6, C1, C10, C12, C11
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C38B, C37B, C39B, C32B, C31B, C36B, C35B, C34B, C33B, C40B, C41B, C42B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C31A, P3, C45, N3A, C43, C44, N3B, C31B, C36A, C32A, C32B, C36B, C40A, C35A,
 C37A, C33A, C37B, C33B, C40B, C35B, C42A, C41A, C34A, C42B, C38A, C39A, C38B,
 C39B, C34B, C41B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: N3A(0.5) C28B(0.45) H28A(0.45) H28B(0.45) H28C(0.45) C37B(0.5)
 H37B(0.5) C14A(0.55) H14A(0.55) H14B(0.55) H14C(0.55) C40B(0.5) H40B(0.5)
 C15A(0.55) H15A(0.55) H15B(0.55) H15C(0.55) C30A(0.45) H30A(0.45) H30B(0.45)
 H30C(0.45) C32B(0.5) C33B(0.5) H33B(0.5) C34B(0.5) H34B(0.5) C35B(0.5)
 H35B(0.5) C36B(0.5) C31B(0.5) C13A(0.55) H13A(0.55) H13B(0.55) H13C(0.55)
 C29A(0.45) H29A(0.45) H29B(0.45) H29C(0.45) C42B(0.5) H42A(0.5) H42B(0.5)
 H42C(0.5) C41B(0.5) H41A(0.5) H41B(0.5) H41C(0.5) C38B(0.5) H38A(0.5)
 H38B(0.5) H38C(0.5) C15B(0.45) H15D(0.45) H15E(0.45) H15F(0.45) C14B(0.45)
 H14D(0.45) H14E(0.45) H14F(0.45) C13B(0.45) H13D(0.45) H13E(0.45) H13F(0.45)
 C39B(0.5) H39A(0.5) H39B(0.5) H39C(0.5) C28A(0.55) H28D(0.55) H28E(0.55)
 H28F(0.55) C30B(0.55) H30D(0.55) H30E(0.55) H30F(0.55) C29B(0.55) H29D(0.55)
 H29E(0.55) H29F(0.55) N3B(0.5) C40A(0.5) H40A(0.5) C42A(0.5) H42D(0.5)
 H42E(0.5) H42F(0.5) C37A(0.5) H37A(0.5) C38A(0.5) H38D(0.5) H38E(0.5)
 H38F(0.5) C41A(0.5) H41D(0.5) H41E(0.5) H41F(0.5) C34A(0.5) H34A(0.5)
 C35A(0.5) H35A(0.5) C36A(0.5) C31A(0.5) C32A(0.5) C33A(0.5) H33A(0.5)
 C39A(0.5) H39D(0.5) H39E(0.5) H39F(0.5)
7.a Riding coordinates:
 C20(H20), C19(H19), C18(H18), C4(H4), C5(H5), C3(H3), C45(H45A,H45B,H45C),
 C10(H10), C28B(H28A,H28B,H28C), C37B(H37B), C14A(H14A,H14B,H14C), C7(H7),
 C40B(H40B), C15A(H15A,H15B,H15C), C30A(H30A,H30B,H30C), C43(H43A,H43B,H43C),
 C25(H25), C22(H22), C33B(H33B), C34B(H34B), C35B(H35B), C44(H44A,H44B,H44C),
 C13A(H13A,H13B,H13C), C29A(H29A,H29B,H29C), C12(H12A,H12B,H12C), C23(H23A,H23B,
 H23C), C11(H11A,H11B,H11C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C24(H24A,H24B,
 H24C), C27(H27A,H27B,H27C), C26(H26A,H26B,H26C), C42B(H42A,H42B,H42C),
 C41B(H41A,H41B,H41C), C38B(H38A,H38B,H38C), C15B(H15D,H15E,H15F), C14B(H14D,
 H14E,H14F), C13B(H13D,H13E,H13F), C39B(H39A,H39B,H39C), C28A(H28D,H28E,H28F),
 C30B(H30D,H30E,H30F), C29B(H29D,H29E,H29F), C40A(H40A), C42A(H42D,H42E,H42F),
 C37A(H37A), C38A(H38D,H38E,H38F), C41A(H41D,H41E,H41F), C34A(H34A), C35A(H35A),
  C33A(H33A), C39A(H39D,H39E,H39F)
7.b Fitted hexagon refined as free rotating group:
 C4(C5,C6,C1,C2,C3), C32B(C33B,C34B,C35B,C36B,C31B), C34A(C35A,C36A,C31A,C32A,
 C33A)
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P -0.44802(14) -0.54800(9) -0.3516(4) 0.0496(7) Uani 1 1 d . . . . .
P2 P -0.77079(15) -0.67430(9) -0.3508(4) 0.0468(6) Uani 1 1 d . . . . .
P3 P 0.06977(16) -0.37601(10) -0.3514(5) 0.0699(10) Uani 1 1 d . U . . .
N1 N -0.5444(4) -0.5064(3) -0.3518(9) 0.0374(16) Uani 1 1 d . . . . .
C16 C -0.6534(5) -0.7814(3) -0.3508(13) 0.0422(6) Uani 1 1 d . U . . .
N2 N -0.6747(4) -0.7154(3) -0.3515(10) 0.0433(17) Uani 1 1 d . . . . .
C21 C -0.6341(10) -0.8160(7) -0.2814(9) 0.0422(6) Uani 1 1 d . U . . .
C17 C -0.6435(10) -0.8143(7) -0.4197(9) 0.0422(6) Uani 1 1 d . U . . .
C20 C -0.6134(8) -0.8763(5) -0.2782(8) 0.0422(6) Uani 1 1 d . U . . .
H20 H -0.6136 -0.8974 -0.2298 0.051 Uiso 1 1 d R . . . .
C19 C -0.5909(6) -0.9125(4) -0.3432(9) 0.0422(6) Uani 1 1 d . U . . .
H19 H -0.5686 -0.9562 -0.3387 0.051 Uiso 1 1 d R . . . .
C18 C -0.6014(8) -0.8839(5) -0.4138(8) 0.0422(6) Uani 1 1 d . U . . .
H18 H -0.5827 -0.9068 -0.4589 0.051 Uiso 1 1 d R . . . .
C4 C -0.6162(4) -0.30813(15) -0.3437(5) 0.0422(6) Uani 1 1 d . U . . .
H4 H -0.6350 -0.2636 -0.3414 0.051 Uiso 1 1 d R . . . .
C5 C -0.5978(6) -0.3425(4) -0.2765(5) 0.0422(6) Uani 1 1 d G U . . .
H5 H -0.6040 -0.3213 -0.2283 0.051 Uiso 1 1 d R . . . .
C6 C -0.5702(6) -0.4077(4) -0.2798(6) 0.0422(6) Uani 1 1 d G U . . .
C1 C -0.5611(4) -0.43853(15) -0.3504(7) 0.0422(6) Uani 1 1 d G U . . .
C2 C -0.5796(6) -0.4042(4) -0.4176(6) 0.0422(6) Uani 1 1 d G U . . .
C3 C -0.6071(6) -0.3390(4) -0.4142(5) 0.0422(6) Uani 1 1 d G U . . .
H3 H -0.6197 -0.3156 -0.4602 0.051 Uiso 1 1 d R . . . .
C45 C 0.0970(16) -0.3262(9) -0.4303(13) 0.084(5) Uani 1 1 d . U . . .
H45A H 0.0929 -0.3518 -0.4775 0.125 Uiso 1 1 d R . . . .
H45B H 0.1644 -0.3084 -0.4248 0.125 Uiso 1 1 d R . . . .
H45C H 0.0488 -0.2904 -0.4325 0.125 Uiso 1 1 d R . . . .
C10 C -0.5676(16) -0.4399(8) -0.2075(9) 0.063(4) Uani 1 1 d . U . . .
H10 H -0.5221 -0.4779 -0.2156 0.075 Uiso 1 1 d R . . . .
N3A N -0.034(2) -0.4118(15) -0.3282(16) 0.038(2) Uani 0.5 1 d . U P A 1
C28B C -0.879(3) -0.7168(19) -0.323(3) 0.060(3) Uani 0.45 1 d . . P B 1
H28A H -0.8750 -0.7272 -0.2680 0.089 Uiso 0.45 1 d R . P B 1
H28B H -0.8845 -0.7573 -0.3523 0.089 Uiso 0.45 1 d R . P B 1
H28C H -0.9381 -0.6898 -0.3322 0.089 Uiso 0.45 1 d R . P B 1
C37B C -0.1262(18) -0.3812(12) -0.5171(13) 0.044(5) Uani 0.5 1 d D U P A 2
H37B H -0.0543 -0.3854 -0.5029 0.053 Uiso 0.5 1 d R . P A 2
C14A C -0.3467(19) -0.5093(12) -0.2882(16) 0.0455(19) Uani 0.55 1 d . . P C 1
H14A H -0.3768 -0.4923 -0.2411 0.068 Uiso 0.55 1 d R . P C 1
H14B H -0.3145 -0.4737 -0.3162 0.068 Uiso 0.55 1 d R . P C 1
H14C H -0.2969 -0.5424 -0.2751 0.068 Uiso 0.55 1 d R . P C 1
C7 C -0.5628(17) -0.4416(10) -0.4978(10) 0.075(5) Uani 1 1 d . U . . .
H7 H -0.5241 -0.4823 -0.4877 0.090 Uiso 1 1 d R . . . .
C40B C -0.138(3) -0.3924(18) -0.2258(16) 0.062(7) Uani 0.5 1 d D U P A 2
H40B H -0.0676 -0.4077 -0.2337 0.074 Uiso 0.5 1 d R . P A 2
C15A C -0.4716(19) -0.6173(12) -0.2832(15) 0.0455(19) Uani 0.55 1 d . . P C 1
H15A H -0.5193 -0.6478 -0.3061 0.068 Uiso 0.55 1 d R . P C 1
H15B H -0.4990 -0.6001 -0.2352 0.068 Uiso 0.55 1 d R . P C 1
H15C H -0.4089 -0.6400 -0.2727 0.068 Uiso 0.55 1 d R . P C 1
C30A C -0.7416(17) -0.6076(13) -0.276(2) 0.060(3) Uani 0.45 1 d . . P B 1
H30A H -0.6854 -0.5812 -0.2941 0.089 Uiso 0.45 1 d R . P B 1
H30B H -0.7243 -0.6282 -0.2274 0.089 Uiso 0.45 1 d R . P B 1
H30C H -0.8002 -0.5798 -0.2694 0.089 Uiso 0.45 1 d R . P B 1
C43 C 0.1610(7) -0.4383(5) -0.3624(19) 0.115(6) Uani 1 1 d . U . . .
H43A H 0.1471 -0.4642 -0.4084 0.173 Uiso 1 1 d R . . . .
H43B H 0.1590 -0.4666 -0.3171 0.173 Uiso 1 1 d R . . . .
H43C H 0.2273 -0.4185 -0.3668 0.173 Uiso 1 1 d R . . . .
C25 C -0.6637(16) -0.7819(9) -0.2069(10) 0.068(4) Uani 1 1 d . U . . .
H25 H -0.7203 -0.7526 -0.2210 0.082 Uiso 1 1 d R . . . .
C22 C -0.6484(15) -0.7804(10) -0.4956(10) 0.070(4) Uani 1 1 d . U . . .
H22 H -0.6739 -0.7352 -0.4871 0.084 Uiso 1 1 d R . . . .
C32B C -0.1776(13) -0.3681(10) -0.4425(10) 0.042(3) Uani 0.5 1 d D U P A 2
C33B C -0.2743(13) -0.3439(9) -0.4404(9) 0.042(3) Uani 0.5 1 d G U P A 2
H33B H -0.3078 -0.3336 -0.4868 0.051 Uiso 0.5 1 d R . P A 2
C34B C -0.3219(9) -0.3347(9) -0.3705(11) 0.042(3) Uani 0.5 1 d G U P A 2
H34B H -0.3879 -0.3181 -0.3691 0.051 Uiso 0.5 1 d R . P A 2
C35B C -0.2728(12) -0.3498(9) -0.3026(9) 0.042(3) Uani 0.5 1 d G U P A 2
H35B H -0.3053 -0.3435 -0.2548 0.051 Uiso 0.5 1 d R . P A 2
C36B C -0.1761(12) -0.3741(10) -0.3046(10) 0.042(3) Uani 0.5 1 d DG U P A 2
C31B C -0.1285(10) -0.3833(10) -0.3746(12) 0.042(3) Uani 0.5 1 d G U P A 2
C44 C 0.1011(12) -0.3226(9) -0.2710(12) 0.070(5) Uani 1 1 d . U . . .
H44A H 0.1672 -0.3036 -0.2794 0.105 Uiso 1 1 d R . . . .
H44B H 0.1016 -0.3481 -0.2235 0.105 Uiso 1 1 d R . . . .
H44C H 0.0515 -0.2878 -0.2670 0.105 Uiso 1 1 d R . . . .
C13A C -0.3989(17) -0.5881(10) -0.4221(14) 0.0455(19) Uani 0.55 1 d . . P C 1
H13A H -0.3865 -0.5584 -0.4650 0.068 Uiso 0.55 1 d R . P C 1
H13B H -0.4443 -0.6227 -0.4385 0.068 Uiso 0.55 1 d R . P C 1
H13C H -0.3357 -0.6072 -0.4052 0.068 Uiso 0.55 1 d R . P C 1
C29A C -0.7997(19) -0.6413(12) -0.450(2) 0.060(3) Uani 0.45 1 d . . P B 1
H29A H -0.8286 -0.6759 -0.4816 0.089 Uiso 0.45 1 d R . P B 1
H29B H -0.7381 -0.6256 -0.4739 0.089 Uiso 0.45 1 d R . P B 1
H29C H -0.8472 -0.6052 -0.4457 0.089 Uiso 0.45 1 d R . P B 1
C12 C -0.5117(18) -0.3951(10) -0.1420(11) 0.101(7) Uani 1 1 d . U . . .
H12A H -0.5571 -0.3608 -0.1243 0.152 Uiso 1 1 d R . . . .
H12B H -0.4519 -0.3751 -0.1642 0.152 Uiso 1 1 d R . . . .
H12C H -0.4926 -0.4227 -0.0986 0.152 Uiso 1 1 d R . . . .
C23 C -0.717(2) -0.8140(13) -0.5496(13) 0.132(10) Uani 1 1 d . U . . .
H23A H -0.7129 -0.7935 -0.6002 0.197 Uiso 1 1 d R . . . .
H23B H -0.7856 -0.8106 -0.5303 0.197 Uiso 1 1 d R . . . .
H23C H -0.6984 -0.8600 -0.5537 0.197 Uiso 1 1 d R . . . .
C11 C -0.655(2) -0.4672(13) -0.1775(16) 0.133(9) Uani 1 1 d . U . . .
H11A H -0.7026 -0.4325 -0.1646 0.200 Uiso 1 1 d R . . . .
H11B H -0.6397 -0.4924 -0.1314 0.200 Uiso 1 1 d R . . . .
H11C H -0.6854 -0.4960 -0.2160 0.200 Uiso 1 1 d R . . . .
C8 C -0.5090(19) -0.4033(11) -0.5524(11) 0.116(8) Uani 1 1 d . U . . .
H8A H -0.4576 -0.3777 -0.5263 0.175 Uiso 1 1 d R . . . .
H8B H -0.5555 -0.3739 -0.5785 0.175 Uiso 1 1 d R . . . .
H8C H -0.4776 -0.4321 -0.5902 0.175 Uiso 1 1 d R . . . .
C9 C -0.6700(18) -0.4613(11) -0.5288(14) 0.110(7) Uani 1 1 d . U . . .
H9A H -0.7093 -0.4217 -0.5376 0.165 Uiso 1 1 d R . . . .
H9B H -0.7040 -0.4888 -0.4910 0.165 Uiso 1 1 d R . . . .
H9C H -0.6628 -0.4852 -0.5770 0.165 Uiso 1 1 d R . . . .
C24 C -0.5483(14) -0.7756(11) -0.5456(10) 0.122(7) Uani 1 1 d . U . . .
H24A H -0.5190 -0.8191 -0.5508 0.183 Uiso 1 1 d R . . . .
H24B H -0.5008 -0.7466 -0.5201 0.183 Uiso 1 1 d R . . . .
H24C H -0.5641 -0.7583 -0.5966 0.183 Uiso 1 1 d R . . . .
C27 C -0.5827(14) -0.7388(8) -0.1859(10) 0.099(6) Uani 1 1 d . U . . .
H27A H -0.5741 -0.7056 -0.2258 0.149 Uiso 1 1 d R . . . .
H27B H -0.5211 -0.7641 -0.1808 0.149 Uiso 1 1 d R . . . .
H27C H -0.5982 -0.7176 -0.1370 0.149 Uiso 1 1 d R . . . .
C26 C -0.702(2) -0.8233(12) -0.1442(13) 0.117(8) Uani 1 1 d . U . . .
H26A H -0.6491 -0.8529 -0.1270 0.175 Uiso 1 1 d R . . . .
H26B H -0.7588 -0.8487 -0.1626 0.175 Uiso 1 1 d R . . . .
H26C H -0.7230 -0.7957 -0.1013 0.175 Uiso 1 1 d R . . . .
C42B C -0.202(4) -0.4574(18) -0.204(3) 0.114(16) Uani 0.5 1 d D U P A 2
H42A H -0.2704 -0.4451 -0.1898 0.171 Uiso 0.5 1 d R . P A 2
H42B H -0.1705 -0.4795 -0.1602 0.171 Uiso 0.5 1 d R . P A 2
H42C H -0.2037 -0.4869 -0.2478 0.171 Uiso 0.5 1 d R . P A 2
C41B C -0.132(3) -0.3434(16) -0.1733(19) 0.083(11) Uani 0.5 1 d D U P A 2
H41A H -0.1034 -0.3047 -0.1977 0.125 Uiso 0.5 1 d R . P A 2
H41B H -0.0896 -0.3570 -0.1305 0.125 Uiso 0.5 1 d R . P A 2
H41C H -0.1989 -0.3330 -0.1540 0.125 Uiso 0.5 1 d R . P A 2
C38B C -0.126(4) -0.3286(16) -0.580(2) 0.103(13) Uani 0.5 1 d D U P A 2
H38A H -0.1930 -0.3241 -0.6009 0.154 Uiso 0.5 1 d R . P A 2
H38B H -0.0798 -0.3412 -0.6213 0.154 Uiso 0.5 1 d R . P A 2
H38C H -0.1040 -0.2870 -0.5581 0.154 Uiso 0.5 1 d R . P A 2
C15B C -0.388(2) -0.5789(13) -0.2761(19) 0.0455(19) Uani 0.45 1 d . . P C 2
H15D H -0.3763 -0.6256 -0.2840 0.068 Uiso 0.45 1 d R . P C 2
H15E H -0.4283 -0.5725 -0.2300 0.068 Uiso 0.45 1 d R . P C 2
H15F H -0.3234 -0.5568 -0.2697 0.068 Uiso 0.45 1 d R . P C 2
C14B C -0.343(2) -0.5050(14) -0.4023(19) 0.0455(19) Uani 0.45 1 d . . P C 2
H14D H -0.3397 -0.4598 -0.3846 0.068 Uiso 0.45 1 d R . P C 2
H14E H -0.3556 -0.5058 -0.4576 0.068 Uiso 0.45 1 d R . P C 2
H14F H -0.2800 -0.5270 -0.3912 0.068 Uiso 0.45 1 d R . P C 2
C13B C -0.481(2) -0.6161(14) -0.4255(18) 0.0455(19) Uani 0.45 1 d . . P C 2
H13D H -0.5118 -0.5964 -0.4710 0.068 Uiso 0.45 1 d R . P C 2
H13E H -0.5285 -0.6468 -0.4022 0.068 Uiso 0.45 1 d R . P C 2
H13F H -0.4207 -0.6395 -0.4404 0.068 Uiso 0.45 1 d R . P C 2
C39B C -0.154(3) -0.4500(14) -0.552(2) 0.102(14) Uani 0.5 1 d D U P A 2
H39A H -0.1593 -0.4821 -0.5103 0.153 Uiso 0.5 1 d R . P A 2
H39B H -0.1013 -0.4633 -0.5873 0.153 Uiso 0.5 1 d R . P A 2
H39C H -0.2174 -0.4470 -0.5790 0.153 Uiso 0.5 1 d R . P A 2
C28A C -0.886(2) -0.7176(15) -0.371(2) 0.060(3) Uani 0.55 1 d . . P B 2
H28D H -0.8915 -0.7554 -0.3370 0.089 Uiso 0.55 1 d R . P B 2
H28E H -0.8866 -0.7321 -0.4245 0.089 Uiso 0.55 1 d R . P B 2
H28F H -0.9429 -0.6884 -0.3620 0.089 Uiso 0.55 1 d R . P B 2
C30B C -0.8018(16) -0.6248(10) -0.2736(18) 0.060(3) Uani 0.55 1 d . . P B 2
H30D H -0.7708 -0.5819 -0.2800 0.089 Uiso 0.55 1 d R . P B 2
H30E H -0.7779 -0.6448 -0.2260 0.089 Uiso 0.55 1 d R . P B 2
H30F H -0.8744 -0.6198 -0.2712 0.089 Uiso 0.55 1 d R . P B 2
C29B C -0.7666(14) -0.6096(11) -0.4146(19) 0.060(3) Uani 0.55 1 d . . P B 2
H29D H -0.7330 -0.6232 -0.4618 0.089 Uiso 0.55 1 d R . P B 2
H29E H -0.7299 -0.5735 -0.3912 0.089 Uiso 0.55 1 d R . P B 2
H29F H -0.8346 -0.5955 -0.4266 0.089 Uiso 0.55 1 d R . P B 2
N3B N -0.033(2) -0.4100(14) -0.3725(16) 0.038(2) Uani 0.5 1 d . U P A 2
C40A C -0.113(2) -0.3889(16) -0.1780(18) 0.056(6) Uani 0.5 1 d . U P A 1
H40A H -0.0399 -0.3839 -0.1852 0.067 Uiso 0.5 1 d R . P A 1
C42A C -0.135(4) -0.4512(16) -0.161(2) 0.087(11) Uani 0.5 1 d . U P A 1
H42D H -0.0784 -0.4705 -0.1332 0.130 Uiso 0.5 1 d R . P A 1
H42E H -0.1462 -0.4755 -0.2084 0.130 Uiso 0.5 1 d R . P A 1
H42F H -0.1945 -0.4532 -0.1288 0.130 Uiso 0.5 1 d R . P A 1
C37A C -0.148(3) -0.3909(16) -0.4692(18) 0.054(6) Uani 0.5 1 d . U P A 1
H37A H -0.0741 -0.3932 -0.4662 0.065 Uiso 0.5 1 d R . P A 1
C38A C -0.190(2) -0.4536(14) -0.507(2) 0.055(7) Uani 0.5 1 d . U P A 1
H38D H -0.1975 -0.4872 -0.4671 0.082 Uiso 0.5 1 d R . P A 1
H38E H -0.1437 -0.4693 -0.5462 0.082 Uiso 0.5 1 d R . P A 1
H38F H -0.2545 -0.4441 -0.5296 0.082 Uiso 0.5 1 d R . P A 1
C41A C -0.149(4) -0.3456(18) -0.116(2) 0.101(12) Uani 0.5 1 d . U P A 1
H41D H -0.2196 -0.3535 -0.1053 0.151 Uiso 0.5 1 d R . P A 1
H41E H -0.1395 -0.3001 -0.1313 0.151 Uiso 0.5 1 d R . P A 1
H41F H -0.1096 -0.3545 -0.0698 0.151 Uiso 0.5 1 d R . P A 1
C34A C -0.3248(10) -0.3341(10) -0.3150(11) 0.047(3) Uani 0.5 1 d . U P A 1
H34A H -0.3906 -0.3175 -0.3102 0.056 Uiso 0.5 1 d R . P A 1
C35A C -0.2665(14) -0.3433(10) -0.2501(9) 0.047(3) Uani 0.5 1 d G U P A 1
H35A H -0.2924 -0.3330 -0.2009 0.056 Uiso 0.5 1 d R . P A 1
C36A C -0.1702(14) -0.3676(11) -0.2571(11) 0.047(3) Uani 0.5 1 d G U P A 1
C31A C -0.1323(10) -0.3828(11) -0.3291(13) 0.047(3) Uani 0.5 1 d G U P A 1
C32A C -0.1906(12) -0.3736(10) -0.3940(10) 0.047(3) Uani 0.5 1 d G U P A 1
C33A C -0.2869(12) -0.3493(10) -0.3870(10) 0.047(3) Uani 0.5 1 d G U P A 1
H33A H -0.3267 -0.3430 -0.4314 0.056 Uiso 0.5 1 d R . P A 1
C39A C -0.183(3) -0.3362(18) -0.536(2) 0.102(12) Uani 0.5 1 d . U P A 1
H39D H -0.1712 -0.3539 -0.5870 0.153 Uiso 0.5 1 d R . P A 1
H39E H -0.1442 -0.2960 -0.5292 0.153 Uiso 0.5 1 d R . P A 1
H39F H -0.2539 -0.3266 -0.5293 0.153 Uiso 0.5 1 d R . P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 N1 1.549(5) . ?
P1 C14A 1.92(3) . ?
P1 C15A 1.88(2) . ?
P1 C13A 1.62(2) . ?
P1 C15B 1.67(3) . ?
P1 C14B 1.88(3) . ?
P1 C13B 1.95(3) . ?
P2 N2 1.541(6) . ?
P2 C28B 1.77(4) . ?
P2 C30A 1.93(3) . ?
P2 C29A 1.90(3) . ?
P2 C28A 1.82(3) . ?
P2 C30B 1.74(3) . ?
P2 C29B 1.73(3) . ?
P3 C45 1.75(2) . ?
P3 N3A 1.63(3) . ?
P3 C43 1.781(10) . ?
P3 C44 1.83(2) . ?
P3 N3B 1.59(3) . ?
N1 C1 1.412(6) . ?
C16 N2 1.385(9) . ?
C16 C21 1.43(2) . ?
C16 C17 1.38(2) . ?
C21 C20 1.269(17) . ?
C21 C25 1.53(2) . ?
C17 C18 1.539(17) . ?
C17 C22 1.50(2) . ?
C20 C19 1.388(17) . ?
C19 C18 1.373(18) . ?
C4 C5 1.3900 . ?
C4 C3 1.3900 . ?
C5 C6 1.3900 . ?
C6 C1 1.3900 . ?
C6 C10 1.426(18) . ?
C1 C2 1.3900 . ?
C2 C3 1.3900 . ?
C2 C7 1.612(19) . ?
C10 C12 1.65(2) . ?
C10 C11 1.41(3) . ?
N3A C31A 1.45(3) . ?
C37B C32B 1.499(19) . ?
C37B C38B 1.54(2) . ?
C37B C39B 1.578(17) . ?
C7 C8 1.43(3) . ?
C7 C9 1.59(3) . ?
C40B C36B 1.52(2) . ?
C40B C42B 1.64(5) . ?
C40B C41B 1.36(4) . ?
C25 C27 1.45(2) . ?
C25 C26 1.48(3) . ?
C22 C23 1.49(3) . ?
C22 C24 1.60(2) . ?
C32B C33B 1.3900 . ?
C32B C31B 1.3900 . ?
C33B C34B 1.3900 . ?
C34B C35B 1.3900 . ?
C35B C36B 1.3900 . ?
C36B C31B 1.3900 . ?
C31B N3B 1.39(3) . ?
C40A C42A 1.34(4) . ?
C40A C41A 1.48(4) . ?
C40A C36A 1.64(3) . ?
C37A C38A 1.54(4) . ?
C37A C32A 1.47(3) . ?
C37A C39A 1.68(5) . ?
C34A C35A 1.3900 . ?
C34A C33A 1.3900 . ?
C35A C36A 1.3900 . ?
C36A C31A 1.3900 . ?
C31A C32A 1.3900 . ?
C32A C33A 1.3900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 P1 C14A 111.3(9) . . ?
N1 P1 C15A 106.0(9) . . ?
N1 P1 C13A 128.2(11) . . ?
N1 P1 C15B 127.9(13) . . ?
N1 P1 C14B 111.4(10) . . ?
N1 P1 C13B 101.7(10) . . ?
C15A P1 C14A 93.8(11) . . ?
C13A P1 C14A 111.0(12) . . ?
C13A P1 C15A 99.6(11) . . ?
C15B P1 C14B 100.7(14) . . ?
C15B P1 C13B 111.1(13) . . ?
C14B P1 C13B 101.4(14) . . ?
N2 P2 C28B 114.8(13) . . ?
N2 P2 C30A 102.9(9) . . ?
N2 P2 C29A 111.1(11) . . ?
N2 P2 C28A 116.3(10) . . ?
N2 P2 C30B 121.7(10) . . ?
N2 P2 C29B 112.9(9) . . ?
C28B P2 C30A 109.3(17) . . ?
C28B P2 C29A 105.2(16) . . ?
C29A P2 C30A 113.7(12) . . ?
C30B P2 C28A 103.3(14) . . ?
C29B P2 C28A 106.1(13) . . ?
C29B P2 C30B 93.3(11) . . ?
C45 P3 C43 101.1(12) . . ?
C45 P3 C44 101.8(5) . . ?
N3A P3 C45 129.6(14) . . ?
N3A P3 C43 106.9(12) . . ?
N3A P3 C44 106.0(12) . . ?
C43 P3 C44 110.8(11) . . ?
N3B P3 C45 104.8(14) . . ?
N3B P3 C43 104.9(12) . . ?
N3B P3 C44 129.8(12) . . ?
C1 N1 P1 132.5(5) . . ?
N2 C16 C21 122.0(18) . . ?
C17 C16 N2 119.3(19) . . ?
C17 C16 C21 118.4(7) . . ?
C16 N2 P2 135.1(5) . . ?
C16 C21 C25 116.5(13) . . ?
C20 C21 C16 124.2(15) . . ?
C20 C21 C25 117.7(15) . . ?
C16 C17 C18 115.5(13) . . ?
C16 C17 C22 122.5(14) . . ?
C22 C17 C18 120.4(14) . . ?
C21 C20 C19 122.2(14) . . ?
C18 C19 C20 118.8(7) . . ?
C19 C18 C17 119.6(12) . . ?
C5 C4 C3 120.0 . . ?
C6 C5 C4 120.0 . . ?
C5 C6 C1 120.0 . . ?
C5 C6 C10 114.6(9) . . ?
C1 C6 C10 124.7(9) . . ?
C6 C1 N1 118.6(10) . . ?
C6 C1 C2 120.0 . . ?
C2 C1 N1 121.0(10) . . ?
C1 C2 C7 117.8(10) . . ?
C3 C2 C1 120.0 . . ?
C3 C2 C7 122.2(10) . . ?
C2 C3 C4 120.0 . . ?
C6 C10 C12 111.4(14) . . ?
C11 C10 C6 119.6(19) . . ?
C11 C10 C12 110.3(17) . . ?
C31A N3A P3 126(2) . . ?
C32B C37B C38B 120(2) . . ?
C32B C37B C39B 112.5(18) . . ?
C38B C37B C39B 111(2) . . ?
C8 C7 C2 112.8(16) . . ?
C8 C7 C9 111.7(19) . . ?
C9 C7 C2 106.9(16) . . ?
C36B C40B C42B 104(3) . . ?
C41B C40B C36B 116(3) . . ?
C41B C40B C42B 118(3) . . ?
C27 C25 C21 107.4(15) . . ?
C27 C25 C26 115.1(18) . . ?
C26 C25 C21 117.1(17) . . ?
C17 C22 C24 118.2(16) . . ?
C23 C22 C17 111.9(17) . . ?
C23 C22 C24 101.7(19) . . ?
C33B C32B C37B 121.1(17) . . ?
C33B C32B C31B 120.0 . . ?
C31B C32B C37B 118.9(17) . . ?
C34B C33B C32B 120.0 . . ?
C33B C34B C35B 120.0 . . ?
C36B C35B C34B 120.0 . . ?
C35B C36B C40B 112.5(19) . . ?
C35B C36B C31B 120.0 . . ?
C31B C36B C40B 127.3(19) . . ?
C32B C31B N3B 123.0(18) . . ?
C36B C31B C32B 120.0 . . ?
C36B C31B N3B 116.9(18) . . ?
C31B N3B P3 129(2) . . ?
C42A C40A C41A 110(3) . . ?
C42A C40A C36A 110(3) . . ?
C41A C40A C36A 108(3) . . ?
C38A C37A C39A 100(3) . . ?
C32A C37A C38A 116(3) . . ?
C32A C37A C39A 110(3) . . ?
C35A C34A C33A 120.0 . . ?
C34A C35A C36A 120.0 . . ?
C35A C36A C40A 117.0(17) . . ?
C31A C36A C40A 122.2(17) . . ?
C31A C36A C35A 120.0 . . ?
C36A C31A N3A 114.6(18) . . ?
C32A C31A N3A 125.3(18) . . ?
C32A C31A C36A 120.0 . . ?
C31A C32A C37A 118.5(19) . . ?
C31A C32A C33A 120.0 . . ?
C33A C32A C37A 121.5(19) . . ?
C32A C33A C34A 120.0 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.49(10)
2 0.51(10)


# start Validation Reply Form
_vrf_PLAT340_pna21               
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.02167 Ang.
RESPONSE: The high angle data acquired had low intensity due to the small
crystal size and twinning of the crystal. 
;
_vrf_PLAT413_pna21               
;
PROBLEM: Short Inter XH3 .. XHn H15A ..H27A . 1.98 Ang.
RESPONSE: The short distance between the H atoms appears to be due to the
disorder. Multiple positions have been modeled for the methyl groups on the
phosphorous atoms and one full molecule is modeled in two positions in parts.
;
# end Validation Reply Form


####################################################################### 
# 
# 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_p21_c_a
_database_code_depnum_ccdc_archive 'CCDC 1895004'
loop_
_audit_author_name
_audit_author_address
'Kelly Aldrich'
;Michigan State University
United States of America
;
_audit_update_record             
;
2019-02-01 deposited with the CCDC.	2019-03-18 downloaded from the CCDC.
;
_audit_creation_date             2019-01-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C33 H61 N4 P3 Ru'
_chemical_formula_sum            'C33 H61 N4 P3 Ru'
_chemical_formula_weight         707.83
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.1827(16)
_cell_length_b                   18.134(2)
_cell_length_c                   17.774(2)
_cell_angle_alpha                90
_cell_angle_beta                 108.103(3)
_cell_angle_gamma                90
_cell_volume                     3732.2(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9945
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      2.24
_shelx_estimated_absorpt_T_max   0.945
_shelx_estimated_absorpt_T_min   0.814
_exptl_absorpt_coefficient_mu    0.575
_exptl_absorpt_correction_T_max  0.4467
_exptl_absorpt_correction_T_min  0.3804
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0659 before and 0.0581 after correction. The Ratio of minimum to maximum transmission is 0.8516. The λ/2 correction factor is 0.00150.'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.373
_exptl_crystal_size_mid          0.115
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
Data was collected using a BRUKER CCD (charge coupled device) based
diffractometer equipped with an Oxford low-temperature apparatus operating at
173 K.  A suitable crystal was chosen and mounted on a nylon loop using 
Paratone oil.  Data  were measured using omega and phi scans of 0.5° per frame 
for 30 s. The total number of images were based on 
results from the program COSMO where redundancy was expected to be 4 and 
completeness to 0.83Å to 100%. Cell parameters were
retrieved using APEX II software and refined using SAINT on all observed
reflections.Data reduction was performed using the SAINT software which 
corrects for Lp. Scaling and absorption corrections were applied using SADABS6 
multi-scan technique, supplied by George Sheldrick.  The structures are solved 
by the direct method using the SHELXS-97 program and refined by least squares 
method on F2, SHELXL-97, incorporated in OLEX2. 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0695
_diffrn_reflns_av_unetI/netI     0.0750
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            31867
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.045
_diffrn_reflns_theta_min         1.647
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4848
_reflns_number_total             7305
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'COSMO (BRUKER, V1.61, 2009)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.214
_refine_diff_density_min         -0.329
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.922
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         7305
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0389
_refine_ls_restrained_S_all      0.922
_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)+(0.0325P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0774
_refine_ls_wR_factor_ref         0.0857
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C10(H10), C7(H7), C22(H22)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C15(H15), C5(H5), C4(H4), C17(H17), C16(H16)
2.c Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C26(H26A,H26B,H26C), C29(H29A,H29B,H29C), C20(H20A,H20B,
 H20C), C23(H23A,H23B,H23C), C27(H27A,H27B,H27C), C11(H11A,H11B,H11C), C8(H8A,
 H8B,H8C), C30(H30A,H30B,H30C), C24(H24A,H24B,H24C), C33(H33A,H33B,H33C),
 C12(H12A,H12B,H12C), C9(H9A,H9B,H9C), C32(H32A,H32B,H32C), C21(H21A,H21B,H21C),
  C28(H28A,H28B,H28C), C25(H25A,H25B,H25C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.27704(2) 0.68312(2) 0.63576(2) 0.02137(9) Uani 1 1 d . . . . .
P3 P 0.39030(8) 0.77210(4) 0.61228(5) 0.0266(2) Uani 1 1 d . . . . .
P2 P 0.15227(8) 0.67681(5) 0.50682(5) 0.0293(2) Uani 1 1 d . . . . .
P1 P 0.38676(8) 0.58926(4) 0.60816(5) 0.0307(2) Uani 1 1 d . . . . .
N3 N 0.1782(2) 0.73446(13) 0.75768(15) 0.0231(6) Uani 1 1 d . . . . .
N2 N 0.2704(2) 0.70244(13) 0.79888(14) 0.0243(6) Uani 1 1 d . . . . .
N4 N 0.1540(2) 0.72874(13) 0.67751(14) 0.0224(6) Uani 1 1 d . . . . .
N1 N 0.3316(2) 0.66822(12) 0.75564(14) 0.0220(6) Uani 1 1 d . . . . .
C6 C 0.3813(3) 0.55286(16) 0.83099(18) 0.0280(8) Uani 1 1 d . . . . .
C2 C 0.5299(3) 0.64711(17) 0.84578(18) 0.0266(8) Uani 1 1 d . . . . .
C1 C 0.4165(3) 0.62214(16) 0.81098(17) 0.0241(7) Uani 1 1 d . . . . .
C14 C -0.0571(3) 0.71172(18) 0.63853(19) 0.0313(8) Uani 1 1 d . . . . .
C18 C 0.0210(3) 0.83054(17) 0.61564(18) 0.0305(8) Uani 1 1 d . . . . .
C10 C 0.2582(3) 0.52528(17) 0.7973(2) 0.0346(9) Uani 1 1 d . . . . .
H10 H 0.2194 0.5548 0.7488 0.042 Uiso 1 1 calc R . . . .
C3 C 0.6080(3) 0.60066(18) 0.89797(19) 0.0360(9) Uani 1 1 d . . . . .
H3 H 0.6859 0.6161 0.9204 0.043 Uiso 1 1 calc R . . . .
C31 C 0.4114(3) 0.84629(16) 0.68668(19) 0.0332(8) Uani 1 1 d . . . . .
H31A H 0.3767 0.8920 0.6605 0.050 Uiso 1 1 calc GR . . . .
H31B H 0.4943 0.8539 0.7126 0.050 Uiso 1 1 calc GR . . . .
H31C H 0.3746 0.8323 0.7264 0.050 Uiso 1 1 calc GR . . . .
C13 C 0.0376(3) 0.75696(17) 0.64229(18) 0.0282(8) Uani 1 1 d . . . . .
C26 C 0.4519(3) 0.59695(19) 0.5274(2) 0.0454(10) Uani 1 1 d . . . . .
H26A H 0.4187 0.6395 0.4940 0.068 Uiso 1 1 calc GR . . . .
H26B H 0.4360 0.5519 0.4953 0.068 Uiso 1 1 calc GR . . . .
H26C H 0.5356 0.6036 0.5500 0.068 Uiso 1 1 calc GR . . . .
C7 C 0.5650(3) 0.72401(17) 0.82967(19) 0.0303(8) Uani 1 1 d . . . . .
H7 H 0.5176 0.7375 0.7746 0.036 Uiso 1 1 calc R . . . .
C19 C -0.0453(3) 0.6369(2) 0.6783(2) 0.0359(9) Uani 1 1 d . . . . .
C22 C 0.1218(3) 0.88217(17) 0.62812(19) 0.0339(9) Uani 1 1 d . . . . .
H22 H 0.1889 0.8519 0.6251 0.041 Uiso 1 1 calc R . . . .
C29 C 0.1940(3) 0.64595(19) 0.42141(19) 0.0411(9) Uani 1 1 d . . . . .
H29A H 0.2493 0.6810 0.4116 0.062 Uiso 1 1 calc GR . . . .
H29B H 0.1254 0.6433 0.3747 0.062 Uiso 1 1 calc GR . . . .
H29C H 0.2298 0.5971 0.4323 0.062 Uiso 1 1 calc GR . . . .
C20 C -0.0572(3) 0.6459(2) 0.7608(2) 0.0492(10) Uani 1 1 d . . . . .
H20A H 0.0037 0.6787 0.7924 0.074 Uiso 1 1 calc GR . . . .
H20B H -0.0502 0.5976 0.7866 0.074 Uiso 1 1 calc GR . . . .
H20C H -0.1329 0.6672 0.7564 0.074 Uiso 1 1 calc GR . . . .
C15 C -0.1674(3) 0.7393(2) 0.6030(2) 0.0428(10) Uani 1 1 d . . . . .
H15 H -0.2323 0.7088 0.5991 0.051 Uiso 1 1 calc R . . . .
C23 C 0.1551(3) 0.91563(18) 0.7120(2) 0.0441(10) Uani 1 1 d . . . . .
H23A H 0.0886 0.9418 0.7190 0.066 Uiso 1 1 calc GR . . . .
H23B H 0.2193 0.9502 0.7190 0.066 Uiso 1 1 calc GR . . . .
H23C H 0.1785 0.8761 0.7514 0.066 Uiso 1 1 calc GR . . . .
C5 C 0.4625(3) 0.50951(18) 0.8857(2) 0.0393(9) Uani 1 1 d . . . . .
H5 H 0.4398 0.4632 0.9010 0.047 Uiso 1 1 calc R . . . .
C27 C 0.3044(3) 0.50316(18) 0.5799(2) 0.0475(10) Uani 1 1 d . . . . .
H27A H 0.2690 0.4900 0.6206 0.071 Uiso 1 1 calc GR . . . .
H27B H 0.3565 0.4636 0.5749 0.071 Uiso 1 1 calc GR . . . .
H27C H 0.2439 0.5101 0.5291 0.071 Uiso 1 1 calc GR . . . .
C11 C 0.1929(3) 0.53837(19) 0.8573(2) 0.0470(10) Uani 1 1 d . . . . .
H11A H 0.2306 0.5110 0.9060 0.071 Uiso 1 1 calc GR . . . .
H11B H 0.1130 0.5214 0.8349 0.071 Uiso 1 1 calc GR . . . .
H11C H 0.1934 0.5911 0.8693 0.071 Uiso 1 1 calc GR . . . .
C8 C 0.5369(3) 0.77948(18) 0.8857(2) 0.0404(9) Uani 1 1 d . . . . .
H8A H 0.4546 0.7764 0.8806 0.061 Uiso 1 1 calc GR . . . .
H8B H 0.5551 0.8294 0.8721 0.061 Uiso 1 1 calc GR . . . .
H8C H 0.5829 0.7682 0.9403 0.061 Uiso 1 1 calc GR . . . .
C4 C 0.5750(3) 0.53268(19) 0.9179(2) 0.0428(10) Uani 1 1 d . . . . .
H4 H 0.6298 0.5018 0.9538 0.051 Uiso 1 1 calc R . . . .
C30 C 0.0352(3) 0.6112(2) 0.4994(2) 0.0474(10) Uani 1 1 d . . . . .
H30A H 0.0678 0.5641 0.5233 0.071 Uiso 1 1 calc GR . . . .
H30B H -0.0086 0.6034 0.4436 0.071 Uiso 1 1 calc GR . . . .
H30C H -0.0162 0.6308 0.5274 0.071 Uiso 1 1 calc GR . . . .
C24 C 0.1047(3) 0.94360(18) 0.5668(2) 0.0500(11) Uani 1 1 d . . . . .
H24A H 0.0782 0.9223 0.5135 0.075 Uiso 1 1 calc GR . . . .
H24B H 0.1780 0.9694 0.5744 0.075 Uiso 1 1 calc GR . . . .
H24C H 0.0468 0.9785 0.5731 0.075 Uiso 1 1 calc GR . . . .
C33 C 0.5416(3) 0.75450(19) 0.6190(2) 0.0417(9) Uani 1 1 d . . . . .
H33A H 0.5780 0.7240 0.6656 0.062 Uiso 1 1 calc GR . . . .
H33B H 0.5830 0.8015 0.6237 0.062 Uiso 1 1 calc GR . . . .
H33C H 0.5446 0.7287 0.5712 0.062 Uiso 1 1 calc GR . . . .
C17 C -0.0919(3) 0.8552(2) 0.5806(2) 0.0437(10) Uani 1 1 d . . . . .
H17 H -0.1046 0.9044 0.5615 0.052 Uiso 1 1 calc R . . . .
C16 C -0.1848(3) 0.8101(2) 0.5732(2) 0.0491(11) Uani 1 1 d . . . . .
H16 H -0.2609 0.8274 0.5477 0.059 Uiso 1 1 calc R . . . .
C12 C 0.2502(3) 0.44377(18) 0.7736(2) 0.0502(11) Uani 1 1 d . . . . .
H12A H 0.2980 0.4347 0.7393 0.075 Uiso 1 1 calc GR . . . .
H12B H 0.1697 0.4313 0.7451 0.075 Uiso 1 1 calc GR . . . .
H12C H 0.2776 0.4132 0.8212 0.075 Uiso 1 1 calc GR . . . .
C9 C 0.6925(3) 0.7309(2) 0.8341(2) 0.0510(11) Uani 1 1 d . . . . .
H9A H 0.7411 0.7274 0.8895 0.077 Uiso 1 1 calc GR . . . .
H9B H 0.7052 0.7787 0.8124 0.077 Uiso 1 1 calc GR . . . .
H9C H 0.7124 0.6912 0.8034 0.077 Uiso 1 1 calc GR . . . .
C32 C 0.3499(3) 0.82566(17) 0.52100(19) 0.0402(9) Uani 1 1 d . . . . .
H32A H 0.3389 0.7925 0.4758 0.060 Uiso 1 1 calc GR . . . .
H32B H 0.4113 0.8611 0.5225 0.060 Uiso 1 1 calc GR . . . .
H32C H 0.2779 0.8522 0.5157 0.060 Uiso 1 1 calc GR . . . .
C21 C -0.1327(3) 0.5783(2) 0.6328(2) 0.0601(12) Uani 1 1 d . . . . .
H21A H -0.2096 0.5904 0.6358 0.090 Uiso 1 1 calc GR . . . .
H21B H -0.1093 0.5297 0.6564 0.090 Uiso 1 1 calc GR . . . .
H21C H -0.1346 0.5776 0.5772 0.090 Uiso 1 1 calc GR . . . .
C28 C 0.0658(3) 0.75552(19) 0.4571(2) 0.0466(10) Uani 1 1 d . . . . .
H28A H 0.0307 0.7796 0.4933 0.070 Uiso 1 1 calc GR . . . .
H28B H 0.0048 0.7383 0.4101 0.070 Uiso 1 1 calc GR . . . .
H28C H 0.1154 0.7907 0.4411 0.070 Uiso 1 1 calc GR . . . .
C25 C 0.5140(3) 0.55098(19) 0.6826(2) 0.0489(11) Uani 1 1 d . . . . .
H25A H 0.5696 0.5905 0.7043 0.073 Uiso 1 1 calc GR . . . .
H25B H 0.5498 0.5136 0.6579 0.073 Uiso 1 1 calc GR . . . .
H25C H 0.4906 0.5283 0.7253 0.073 Uiso 1 1 calc GR . . . .
H19 H 0.023(2) 0.6199(13) 0.6819(15) 0.005(7) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 P3 2.2449(9) . ?
Ru1 P2 2.3260(9) . ?
Ru1 P1 2.3090(9) . ?
Ru1 N4 2.042(2) . ?
Ru1 N1 2.043(2) . ?
P3 C31 1.848(3) . ?
P3 C33 1.838(3) . ?
P3 C32 1.823(3) . ?
P2 C29 1.832(3) . ?
P2 C30 1.831(3) . ?
P2 C28 1.830(3) . ?
P1 C26 1.849(3) . ?
P1 C27 1.839(3) . ?
P1 C25 1.833(3) . ?
N3 N2 1.274(3) . ?
N3 N4 1.367(3) . ?
N2 N1 1.374(3) . ?
N4 C13 1.454(4) . ?
N1 C1 1.450(4) . ?
C6 C1 1.408(4) . ?
C6 C10 1.516(4) . ?
C6 C5 1.394(4) . ?
C2 C1 1.402(4) . ?
C2 C3 1.388(4) . ?
C2 C7 1.512(4) . ?
C14 C13 1.400(4) . ?
C14 C19 1.516(5) . ?
C14 C15 1.389(4) . ?
C18 C13 1.409(4) . ?
C18 C22 1.504(4) . ?
C18 C17 1.396(4) . ?
C10 H10 1.0000 . ?
C10 C11 1.534(5) . ?
C10 C12 1.532(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.377(5) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C7 H7 1.0000 . ?
C7 C8 1.528(4) . ?
C7 C9 1.535(4) . ?
C19 C20 1.528(5) . ?
C19 C21 1.543(5) . ?
C19 H19 0.88(2) . ?
C22 H22 1.0000 . ?
C22 C23 1.543(4) . ?
C22 C24 1.527(4) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C15 H15 0.9500 . ?
C15 C16 1.379(5) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C5 H5 0.9500 . ?
C5 C4 1.377(5) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C4 H4 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C17 H17 0.9500 . ?
C17 C16 1.370(5) . ?
C16 H16 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 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
P3 Ru1 P2 95.94(3) . . ?
P3 Ru1 P1 93.47(3) . . ?
P1 Ru1 P2 89.92(3) . . ?
N4 Ru1 P3 109.82(7) . . ?
N4 Ru1 P2 92.82(7) . . ?
N4 Ru1 P1 156.10(7) . . ?
N4 Ru1 N1 73.29(9) . . ?
N1 Ru1 P3 105.62(7) . . ?
N1 Ru1 P2 157.25(7) . . ?
N1 Ru1 P1 95.84(7) . . ?
C31 P3 Ru1 110.33(11) . . ?
C33 P3 Ru1 121.69(12) . . ?
C33 P3 C31 99.55(15) . . ?
C32 P3 Ru1 122.49(12) . . ?
C32 P3 C31 100.84(15) . . ?
C32 P3 C33 97.94(16) . . ?
C29 P2 Ru1 124.52(12) . . ?
C30 P2 Ru1 111.03(12) . . ?
C30 P2 C29 98.77(16) . . ?
C28 P2 Ru1 122.65(12) . . ?
C28 P2 C29 95.98(16) . . ?
C28 P2 C30 98.84(18) . . ?
C26 P1 Ru1 121.73(11) . . ?
C27 P1 Ru1 112.41(12) . . ?
C27 P1 C26 100.44(16) . . ?
C25 P1 Ru1 122.78(11) . . ?
C25 P1 C26 96.77(17) . . ?
C25 P1 C27 98.20(17) . . ?
N2 N3 N4 115.5(2) . . ?
N3 N2 N1 114.8(2) . . ?
N3 N4 Ru1 117.72(18) . . ?
N3 N4 C13 106.7(2) . . ?
C13 N4 Ru1 135.56(19) . . ?
N2 N1 Ru1 117.79(17) . . ?
N2 N1 C1 106.1(2) . . ?
C1 N1 Ru1 135.72(18) . . ?
C1 C6 C10 122.4(3) . . ?
C5 C6 C1 118.3(3) . . ?
C5 C6 C10 119.3(3) . . ?
C1 C2 C7 120.8(3) . . ?
C3 C2 C1 118.4(3) . . ?
C3 C2 C7 120.7(3) . . ?
C6 C1 N1 118.5(3) . . ?
C2 C1 N1 120.7(3) . . ?
C2 C1 C6 120.8(3) . . ?
C13 C14 C19 123.0(3) . . ?
C15 C14 C13 118.5(3) . . ?
C15 C14 C19 118.3(3) . . ?
C13 C18 C22 121.0(3) . . ?
C17 C18 C13 118.2(3) . . ?
C17 C18 C22 120.8(3) . . ?
C6 C10 H10 107.9 . . ?
C6 C10 C11 109.7(3) . . ?
C6 C10 C12 113.4(3) . . ?
C11 C10 H10 107.9 . . ?
C12 C10 H10 107.9 . . ?
C12 C10 C11 109.7(3) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.4(3) . . ?
C4 C3 H3 119.3 . . ?
P3 C31 H31A 109.5 . . ?
P3 C31 H31B 109.5 . . ?
P3 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C14 C13 N4 119.6(3) . . ?
C14 C13 C18 120.6(3) . . ?
C18 C13 N4 119.7(3) . . ?
P1 C26 H26A 109.5 . . ?
P1 C26 H26B 109.5 . . ?
P1 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C2 C7 H7 107.4 . . ?
C2 C7 C8 110.5(3) . . ?
C2 C7 C9 114.0(3) . . ?
C8 C7 H7 107.4 . . ?
C8 C7 C9 109.9(3) . . ?
C9 C7 H7 107.4 . . ?
C14 C19 C20 109.1(3) . . ?
C14 C19 C21 114.9(3) . . ?
C14 C19 H19 107.3(17) . . ?
C20 C19 C21 108.7(3) . . ?
C20 C19 H19 110.0(17) . . ?
C21 C19 H19 106.6(17) . . ?
C18 C22 H22 107.1 . . ?
C18 C22 C23 110.2(3) . . ?
C18 C22 C24 115.1(3) . . ?
C23 C22 H22 107.1 . . ?
C24 C22 H22 107.1 . . ?
C24 C22 C23 109.9(3) . . ?
P2 C29 H29A 109.5 . . ?
P2 C29 H29B 109.5 . . ?
P2 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C14 C15 H15 119.3 . . ?
C16 C15 C14 121.5(4) . . ?
C16 C15 H15 119.3 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C6 C5 H5 119.4 . . ?
C4 C5 C6 121.1(3) . . ?
C4 C5 H5 119.4 . . ?
P1 C27 H27A 109.5 . . ?
P1 C27 H27B 109.5 . . ?
P1 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C3 C4 C5 119.9(3) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
P2 C30 H30A 109.5 . . ?
P2 C30 H30B 109.5 . . ?
P2 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
P3 C33 H33A 109.5 . . ?
P3 C33 H33B 109.5 . . ?
P3 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C18 C17 H17 119.3 . . ?
C16 C17 C18 121.4(3) . . ?
C16 C17 H17 119.3 . . ?
C15 C16 H16 120.1 . . ?
C17 C16 C15 119.7(4) . . ?
C17 C16 H16 120.1 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
P3 C32 H32A 109.5 . . ?
P3 C32 H32B 109.5 . . ?
P3 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
P2 C28 H28A 109.5 . . ?
P2 C28 H28B 109.5 . . ?
P2 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
P1 C25 H25A 109.5 . . ?
P1 C25 H25B 109.5 . . ?
P1 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 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 N4 C13 C14 97.5(3) . . . . ?
Ru1 N4 C13 C18 -85.4(4) . . . . ?
Ru1 N1 C1 C6 -91.3(3) . . . . ?
Ru1 N1 C1 C2 90.8(3) . . . . ?
N3 N2 N1 Ru1 6.5(3) . . . . ?
N3 N2 N1 C1 -167.4(2) . . . . ?
N3 N4 C13 C14 -80.3(3) . . . . ?
N3 N4 C13 C18 96.8(3) . . . . ?
N2 N3 N4 Ru1 -8.1(3) . . . . ?
N2 N3 N4 C13 170.2(2) . . . . ?
N2 N1 C1 C6 81.1(3) . . . . ?
N2 N1 C1 C2 -96.8(3) . . . . ?
N4 N3 N2 N1 1.0(3) . . . . ?
C6 C5 C4 C3 2.0(5) . . . . ?
C2 C3 C4 C5 0.1(5) . . . . ?
C1 C6 C10 C11 -98.8(3) . . . . ?
C1 C6 C10 C12 138.1(3) . . . . ?
C1 C6 C5 C4 -1.7(5) . . . . ?
C1 C2 C3 C4 -2.4(5) . . . . ?
C1 C2 C7 C8 85.1(4) . . . . ?
C1 C2 C7 C9 -150.6(3) . . . . ?
C14 C15 C16 C17 -1.9(6) . . . . ?
C18 C17 C16 C15 2.0(5) . . . . ?
C10 C6 C1 N1 -0.5(4) . . . . ?
C10 C6 C1 C2 177.4(3) . . . . ?
C10 C6 C5 C4 -179.8(3) . . . . ?
C3 C2 C1 N1 -179.6(3) . . . . ?
C3 C2 C1 C6 2.6(4) . . . . ?
C3 C2 C7 C8 -92.2(4) . . . . ?
C3 C2 C7 C9 32.1(4) . . . . ?
C13 C14 C19 C20 92.6(4) . . . . ?
C13 C14 C19 C21 -145.0(3) . . . . ?
C13 C14 C15 C16 -1.3(5) . . . . ?
C13 C18 C22 C23 -83.1(4) . . . . ?
C13 C18 C22 C24 152.1(3) . . . . ?
C13 C18 C17 C16 1.0(5) . . . . ?
C7 C2 C1 N1 3.1(4) . . . . ?
C7 C2 C1 C6 -174.8(3) . . . . ?
C7 C2 C3 C4 175.0(3) . . . . ?
C19 C14 C13 N4 7.5(5) . . . . ?
C19 C14 C13 C18 -169.6(3) . . . . ?
C19 C14 C15 C16 173.0(3) . . . . ?
C22 C18 C13 N4 -4.3(4) . . . . ?
C22 C18 C13 C14 172.8(3) . . . . ?
C22 C18 C17 C16 -176.0(3) . . . . ?
C15 C14 C13 N4 -178.5(3) . . . . ?
C15 C14 C13 C18 4.4(5) . . . . ?
C15 C14 C19 C20 -81.4(4) . . . . ?
C15 C14 C19 C21 41.0(4) . . . . ?
C5 C6 C1 N1 -178.5(3) . . . . ?
C5 C6 C1 C2 -0.6(4) . . . . ?
C5 C6 C10 C11 79.2(4) . . . . ?
C5 C6 C10 C12 -43.9(4) . . . . ?
C17 C18 C13 N4 178.7(3) . . . . ?
C17 C18 C13 C14 -4.3(5) . . . . ?
C17 C18 C22 C23 93.9(4) . . . . ?
C17 C18 C22 C24 -31.0(4) . . . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_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_pbcn_a
_database_code_depnum_ccdc_archive 'CCDC 1895002'
loop_
_audit_author_name
_audit_author_address
'Kelly Aldrich'
;Michigan State University
United States of America
;
_audit_update_record             
;
2019-02-01 deposited with the CCDC.	2019-03-18 downloaded from the CCDC.
;
_audit_creation_date             2019-01-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C30 H55 N4 P3 Ru, C2 H4 O0.25'
_chemical_formula_sum            'C32 H59 N4 O0.25 P3 Ru'
_chemical_formula_weight         697.81
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   18.336(6)
_cell_length_b                   16.773(5)
_cell_length_c                   24.001(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7382(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9864
_cell_measurement_temperature    173.15
_cell_measurement_theta_max      26.35
_cell_measurement_theta_min      2.24
_shelx_estimated_absorpt_T_max   0.797
_shelx_estimated_absorpt_T_min   0.787
_exptl_absorpt_coefficient_mu    0.581
_exptl_absorpt_correction_T_max  0.4712
_exptl_absorpt_correction_T_min  0.3852
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0848 before and 0.0646 after correction.
The Ratio of minimum to maximum transmission is 0.8175.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2960
_exptl_crystal_size_max          0.434
_exptl_crystal_size_mid          0.422
_exptl_crystal_size_min          0.408
_exptl_special_details           
;
Data was collected using a BRUKER CCD (charge coupled device) based
diffractometer equipped with an Oxford low-temperature apparatus operating at
173 K.  A suitable crystal was chosen and mounted on a nylon loop using 
Paratone oil.  Data  were measured using omega and phi scans of 0.5° per frame 
for 30 s. The total number of images were based on 
results from the program COSMO where redundancy was expected to be 4 and 
completeness to 0.83Å to 100%. Cell parameters were
retrieved using APEX II software and refined using SAINT on all observed
reflections.Data reduction was performed using the SAINT software which 
corrects for Lp. Scaling and absorption corrections were applied using SADABS6 
multi-scan technique, supplied by George Sheldrick.  The structures are solved 
by the direct method using the SHELXS-97 program and refined by least squares 
method on F2, SHELXL-97, incorporated in OLEX2. 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0966
_diffrn_reflns_av_unetI/netI     0.0617
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            62482
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.139
_diffrn_reflns_theta_min         1.645
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4932
_reflns_number_total             7364
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'COSMO (BRUKER, V1.61, 2009)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
'SHELXS (Sheldrick, Acta Cryst. A64 2008, 112-122)'
_refine_diff_density_max         1.271
_refine_diff_density_min         -0.664
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     375
_refine_ls_number_reflns         7364
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0742
_refine_ls_R_factor_gt           0.0483
_refine_ls_restrained_S_all      0.989
_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)+(0.0777P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1248
_refine_ls_wR_factor_ref         0.1394
_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. Uiso/Uaniso restraints and constraints
Uanis(C24B) = Uanis(C24A) = Uanis(C22A) = Uanis(C22B) = Uanis(C23B) =
Uanis(C23A)
Uanis(C26B) = Uanis(C26A) = Uanis(C27B) = Uanis(C27A)
Uanis(C25B) = Uanis(C25A)
3. Others
 Fixed Sof: C25A(0.5) H25A(0.5) H25B(0.5) H25C(0.5) C24B(0.5) H24A(0.5)
 H24B(0.5) H24C(0.5) C22B(0.5) H22A(0.5) H22B(0.5) H22C(0.5) C26A(0.5)
 H26A(0.5) H26B(0.5) H26C(0.5) C23B(0.5) H23A(0.5) H23B(0.5) H23C(0.5)
 C27B(0.5) H27A(0.5) H27B(0.5) H27C(0.5) O1(0.25) C27A(0.5) H27D(0.5) H27E(0.5)
 H27F(0.5) C26B(0.5) H26D(0.5) H26E(0.5) H26F(0.5) C22A(0.5) H22D(0.5)
 H22E(0.5) H22F(0.5) C23A(0.5) H23D(0.5) H23E(0.5) H23F(0.5) C24A(0.5)
 H24D(0.5) H24E(0.5) H24F(0.5) C25B(0.5) H25D(0.5) H25E(0.5) H25F(0.5)
4.a Ternary CH refined with riding coordinates:
 C16(H16), C19(H19)
4.b Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B), C32(H32A,H32B)
4.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C5(H5), C3(H3), C14(H14), C13(H13)
4.d Idealised Me refined as rotating group:
 C25A(H25A,H25B,H25C), C7(H7A,H7B,H7C), C18(H18A,H18B,H18C), C24B(H24A,H24B,
 H24C), C30(H30A,H30B,H30C), C9(H9A,H9B,H9C), C22B(H22A,H22B,H22C), C8(H8A,H8B,
 H8C), C28(H28A,H28B,H28C), C17(H17A,H17B,H17C), C29(H29A,H29B,H29C), C26A(H26A,
 H26B,H26C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C23B(H23A,H23B,H23C),
 C27B(H27A,H27B,H27C), C27A(H27D,H27E,H27F), C26B(H26D,H26E,H26F), C22A(H22D,
 H22E,H22F), C23A(H23D,H23E,H23F), C24A(H24D,H24E,H24F), C25B(H25D,H25E,H25F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.31183(2) 0.28754(2) 0.49136(2) 0.02538(12) Uani 1 1 d . . . . .
P2 P 0.36903(6) 0.38935(6) 0.44327(5) 0.0396(3) Uani 1 1 d . . . . .
P1 P 0.35365(7) 0.33855(6) 0.57499(5) 0.0428(3) Uani 1 1 d . . . . .
P3 P 0.20488(6) 0.35017(6) 0.49323(5) 0.0408(3) Uani 1 1 d . . . . .
N4 N 0.29988(17) 0.21342(17) 0.42360(13) 0.0289(7) Uani 1 1 d . . . . .
N1 N 0.30091(17) 0.17600(18) 0.52198(13) 0.0281(7) Uani 1 1 d . . . . .
N3 N 0.28110(19) 0.13610(18) 0.43424(13) 0.0350(8) Uani 1 1 d . . . . .
C10 C 0.3111(2) 0.2202(2) 0.36412(16) 0.0332(9) Uani 1 1 d . . . . .
N2 N 0.2820(2) 0.11635(18) 0.48556(13) 0.0339(8) Uani 1 1 d . . . . .
C1 C 0.3128(2) 0.1371(2) 0.57440(15) 0.0319(9) Uani 1 1 d . . . . .
C2 C 0.2562(3) 0.1254(2) 0.61287(17) 0.0403(10) Uani 1 1 d . . . . .
C11 C 0.3806(2) 0.2041(2) 0.34286(16) 0.0361(9) Uani 1 1 d . . . . .
C15 C 0.2536(3) 0.2407(3) 0.32795(17) 0.0445(11) Uani 1 1 d . . . . .
C12 C 0.3928(3) 0.2144(2) 0.28571(17) 0.0470(11) Uani 1 1 d . . . . .
H12 H 0.4396 0.2031 0.2707 0.056 Uiso 1 1 calc R . . . .
C6 C 0.3816(2) 0.1060(2) 0.58537(17) 0.0397(10) Uani 1 1 d . . . . .
C5 C 0.3941(3) 0.0673(2) 0.63612(19) 0.0520(13) Uani 1 1 d . . . . .
H5 H 0.4416 0.0481 0.6442 0.062 Uiso 1 1 calc R . . . .
C3 C 0.2710(3) 0.0852(3) 0.66284(18) 0.0552(13) Uani 1 1 d . . . . .
H3 H 0.2327 0.0779 0.6890 0.066 Uiso 1 1 calc R . . . .
C14 C 0.2697(3) 0.2522(3) 0.27154(18) 0.0525(12) Uani 1 1 d . . . . .
H14 H 0.2320 0.2686 0.2469 0.063 Uiso 1 1 calc R . . . .
C16 C 0.4407(2) 0.1698(3) 0.37865(17) 0.0430(10) Uani 1 1 d . . . . .
H16 H 0.4332 0.1897 0.4175 0.052 Uiso 1 1 calc R . . . .
C4 C 0.3388(3) 0.0564(3) 0.67494(19) 0.0578(14) Uani 1 1 d . . . . .
C25A C 0.362(4) 0.495(5) 0.460(3) 0.064(6) Uani 0.5 1 d . . . A 2
H25A H 0.4077 0.5221 0.4494 0.096 Uiso 0.5 1 calc GR . . A 2
H25B H 0.3531 0.5021 0.4995 0.096 Uiso 0.5 1 calc GR . . A 2
H25C H 0.3216 0.5188 0.4385 0.096 Uiso 0.5 1 calc GR . . A 2
C7 C 0.1811(2) 0.1538(3) 0.6008(2) 0.0510(12) Uani 1 1 d . . . . .
H7A H 0.1812 0.2121 0.5974 0.076 Uiso 1 1 calc GR . . . .
H7B H 0.1485 0.1380 0.6312 0.076 Uiso 1 1 calc GR . . . .
H7C H 0.1640 0.1302 0.5658 0.076 Uiso 1 1 calc GR . . . .
C13 C 0.3381(3) 0.2403(3) 0.25107(19) 0.0545(12) Uani 1 1 d . . . . .
H13 H 0.3480 0.2501 0.2128 0.065 Uiso 1 1 calc R . . . .
C19 C 0.1756(3) 0.2415(4) 0.3479(2) 0.0604(14) Uani 1 1 d . . . . .
H19 H 0.1755 0.2566 0.3882 0.073 Uiso 1 1 calc R . . . .
C18 C 0.5179(2) 0.1946(3) 0.3604(2) 0.0675(15) Uani 1 1 d . . . . .
H18A H 0.5311 0.1658 0.3264 0.101 Uiso 1 1 calc GR . . . .
H18B H 0.5527 0.1816 0.3900 0.101 Uiso 1 1 calc GR . . . .
H18C H 0.5189 0.2521 0.3533 0.101 Uiso 1 1 calc GR . . . .
C24B C 0.3693(7) 0.4409(9) 0.5901(7) 0.0592(15) Uani 0.5 1 d . . . B 2
H24A H 0.3254 0.4717 0.5814 0.089 Uiso 0.5 1 calc GR . . B 2
H24B H 0.4101 0.4604 0.5675 0.089 Uiso 0.5 1 calc GR . . B 2
H24C H 0.3811 0.4470 0.6297 0.089 Uiso 0.5 1 calc GR . . B 2
C30 C 0.1792(3) 0.4165(3) 0.4365(3) 0.087(2) Uani 1 1 d . . . . .
H30A H 0.2050 0.4674 0.4406 0.131 Uiso 1 1 calc GR . . . .
H30B H 0.1265 0.4260 0.4376 0.131 Uiso 1 1 calc GR . . . .
H30C H 0.1924 0.3920 0.4009 0.131 Uiso 1 1 calc GR . . . .
C9 C 0.4421(2) 0.1096(3) 0.5429(2) 0.0533(12) Uani 1 1 d . . . . .
H9A H 0.4351 0.0674 0.5152 0.080 Uiso 1 1 calc GR . . . .
H9B H 0.4891 0.1022 0.5616 0.080 Uiso 1 1 calc GR . . . .
H9C H 0.4414 0.1617 0.5244 0.080 Uiso 1 1 calc GR . . . .
C22B C 0.2952(6) 0.3148(7) 0.6389(5) 0.0592(15) Uani 0.5 1 d . . . B 2
H22A H 0.2961 0.2573 0.6459 0.089 Uiso 0.5 1 calc GR . . B 2
H22B H 0.2448 0.3319 0.6321 0.089 Uiso 0.5 1 calc GR . . B 2
H22C H 0.3146 0.3432 0.6714 0.089 Uiso 0.5 1 calc GR . . B 2
C8 C 0.3535(4) 0.0101(3) 0.7287(2) 0.096(2) Uani 1 1 d . . . . .
H8A H 0.3466 -0.0470 0.7219 0.143 Uiso 1 1 calc GR . . . .
H8B H 0.3196 0.0278 0.7577 0.143 Uiso 1 1 calc GR . . . .
H8C H 0.4037 0.0198 0.7409 0.143 Uiso 1 1 calc GR . . . .
C28 C 0.1301(2) 0.2777(2) 0.49072(18) 0.0442(11) Uani 1 1 d . . . . .
H28A H 0.1466 0.2293 0.4716 0.066 Uiso 1 1 calc GR . . . .
H28B H 0.0887 0.3008 0.4705 0.066 Uiso 1 1 calc GR . . . .
H28C H 0.1150 0.2643 0.5287 0.066 Uiso 1 1 calc GR . . . .
C17 C 0.4361(3) 0.0794(3) 0.3801(2) 0.0643(15) Uani 1 1 d . . . . .
H17A H 0.3880 0.0633 0.3940 0.097 Uiso 1 1 calc GR . . . .
H17B H 0.4740 0.0584 0.4049 0.097 Uiso 1 1 calc GR . . . .
H17C H 0.4432 0.0582 0.3425 0.097 Uiso 1 1 calc GR . . . .
C29 C 0.1736(3) 0.4120(4) 0.5509(3) 0.105(3) Uani 1 1 d . . . . .
H29A H 0.1791 0.3826 0.5860 0.157 Uiso 1 1 calc GR . . . .
H29B H 0.1222 0.4257 0.5454 0.157 Uiso 1 1 calc GR . . . .
H29C H 0.2028 0.4609 0.5525 0.157 Uiso 1 1 calc GR . . . .
C26A C 0.3714(6) 0.3957(7) 0.3697(5) 0.0555(15) Uani 0.5 1 d . . . A 2
H26A H 0.3219 0.4040 0.3555 0.083 Uiso 0.5 1 calc GR . . A 2
H26B H 0.3913 0.3461 0.3544 0.083 Uiso 0.5 1 calc GR . . A 2
H26C H 0.4024 0.4406 0.3586 0.083 Uiso 0.5 1 calc GR . . A 2
C20 C 0.1449(3) 0.1567(4) 0.3429(2) 0.087(2) Uani 1 1 d . . . . .
H20A H 0.1416 0.1418 0.3035 0.131 Uiso 1 1 calc GR . . . .
H20B H 0.0963 0.1546 0.3598 0.131 Uiso 1 1 calc GR . . . .
H20C H 0.1773 0.1193 0.3623 0.131 Uiso 1 1 calc GR . . . .
C21 C 0.1260(3) 0.2994(4) 0.3168(2) 0.100(2) Uani 1 1 d . . . . .
H21A H 0.1506 0.3509 0.3129 0.151 Uiso 1 1 calc GR . . . .
H21B H 0.0805 0.3065 0.3377 0.151 Uiso 1 1 calc GR . . . .
H21C H 0.1149 0.2779 0.2798 0.151 Uiso 1 1 calc GR . . . .
C23B C 0.4392(6) 0.2955(6) 0.6003(4) 0.0592(15) Uani 0.5 1 d . . . B 2
H23A H 0.4584 0.3283 0.6307 0.089 Uiso 0.5 1 calc GR . . B 2
H23B H 0.4748 0.2939 0.5698 0.089 Uiso 0.5 1 calc GR . . B 2
H23C H 0.4303 0.2413 0.6139 0.089 Uiso 0.5 1 calc GR . . B 2
C27B C 0.4617(6) 0.3697(6) 0.4239(4) 0.0555(15) Uani 0.5 1 d . . . A 1
H27A H 0.4626 0.3374 0.3899 0.083 Uiso 0.5 1 calc GR . . A 1
H27B H 0.4861 0.3407 0.4541 0.083 Uiso 0.5 1 calc GR . . A 1
H27C H 0.4871 0.4202 0.4173 0.083 Uiso 0.5 1 calc GR . . A 1
C31 C 0.0428(5) 0.0532(5) 0.7205(4) 0.166(4) Uiso 1 1 d . . . . .
H31A H 0.0939 0.0633 0.7317 0.200 Uiso 1 1 calc R . . . .
H31B H 0.0378 0.0681 0.6807 0.200 Uiso 1 1 calc R . . . .
C32 C 0.0276(5) -0.0277(5) 0.7265(3) 0.134(3) Uiso 1 1 d . . . . .
H32A H 0.0719 -0.0581 0.7367 0.161 Uiso 1 1 calc R . . . .
H32B H 0.0066 -0.0503 0.6919 0.161 Uiso 1 1 calc R . . . .
O1 O 0.0000 0.0975(8) 0.7500 0.116(4) Uiso 0.5 2 d S T P . .
C27A C 0.4705(6) 0.3825(6) 0.4567(4) 0.0555(15) Uani 0.5 1 d . . . A 2
H27D H 0.4872 0.3279 0.4496 0.083 Uiso 0.5 1 calc GR . . A 2
H27E H 0.4806 0.3966 0.4956 0.083 Uiso 0.5 1 calc GR . . A 2
H27F H 0.4964 0.4193 0.4319 0.083 Uiso 0.5 1 calc GR . . A 2
C26B C 0.3365(6) 0.4170(7) 0.3710(5) 0.0555(15) Uani 0.5 1 d . . . A 1
H26D H 0.3715 0.4535 0.3537 0.083 Uiso 0.5 1 calc GR . . A 1
H26E H 0.2888 0.4431 0.3735 0.083 Uiso 0.5 1 calc GR . . A 1
H26F H 0.3322 0.3687 0.3482 0.083 Uiso 0.5 1 calc GR . . A 1
C22A C 0.3366(6) 0.3000(6) 0.6420(5) 0.0592(15) Uani 0.5 1 d . . . B 1
H22D H 0.3523 0.3387 0.6701 0.089 Uiso 0.5 1 calc GR . . B 1
H22E H 0.3637 0.2501 0.6469 0.089 Uiso 0.5 1 calc GR . . B 1
H22F H 0.2843 0.2896 0.6462 0.089 Uiso 0.5 1 calc GR . . B 1
C23A C 0.4561(6) 0.3402(6) 0.5774(4) 0.0592(15) Uani 0.5 1 d . . . B 1
H23D H 0.4722 0.3649 0.6123 0.089 Uiso 0.5 1 calc GR . . B 1
H23E H 0.4748 0.3710 0.5458 0.089 Uiso 0.5 1 calc GR . . B 1
H23F H 0.4747 0.2855 0.5754 0.089 Uiso 0.5 1 calc GR . . B 1
C24A C 0.3416(7) 0.4447(9) 0.5942(7) 0.0592(15) Uani 0.5 1 d . . . B 1
H24D H 0.3070 0.4488 0.6251 0.089 Uiso 0.5 1 calc GR . . B 1
H24E H 0.3227 0.4743 0.5620 0.089 Uiso 0.5 1 calc GR . . B 1
H24F H 0.3886 0.4672 0.6054 0.089 Uiso 0.5 1 calc GR . . B 1
C25B C 0.372(4) 0.491(5) 0.467(3) 0.064(6) Uani 0.5 1 d . . . A 1
H25D H 0.3945 0.5250 0.4387 0.096 Uiso 0.5 1 calc GR . . A 1
H25E H 0.4007 0.4944 0.5017 0.096 Uiso 0.5 1 calc GR . . A 1
H25F H 0.3222 0.5101 0.4746 0.096 Uiso 0.5 1 calc GR . . A 1


_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 P2 2.3126(12) . ?
Ru1 P1 2.3129(12) . ?
Ru1 P3 2.2251(13) . ?
Ru1 N4 2.059(3) . ?
Ru1 N1 2.020(3) . ?
P2 C25A 1.82(8) . ?
P2 C26A 1.769(12) . ?
P2 C27B 1.792(11) . ?
P2 C27A 1.893(11) . ?
P2 C26B 1.893(12) . ?
P2 C25B 1.81(8) . ?
P1 C24B 1.777(15) . ?
P1 C22B 1.913(12) . ?
P1 C23B 1.831(10) . ?
P1 C22A 1.761(11) . ?
P1 C23A 1.880(11) . ?
P1 C24A 1.852(15) . ?
P3 C30 1.820(5) . ?
P3 C28 1.834(4) . ?
P3 C29 1.822(5) . ?
N4 N3 1.366(4) . ?
N4 C10 1.447(5) . ?
N1 N2 1.373(4) . ?
N1 C1 1.434(5) . ?
N3 N2 1.276(4) . ?
C10 C11 1.399(5) . ?
C10 C15 1.408(6) . ?
C1 C2 1.403(6) . ?
C1 C6 1.389(5) . ?
C2 C3 1.402(6) . ?
C2 C7 1.487(6) . ?
C11 C12 1.400(5) . ?
C11 C16 1.511(6) . ?
C15 C14 1.399(6) . ?
C15 C19 1.510(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.373(6) . ?
C6 C5 1.399(6) . ?
C6 C9 1.508(6) . ?
C5 H5 0.9500 . ?
C5 C4 1.388(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.366(7) . ?
C14 H14 0.9500 . ?
C14 C13 1.362(6) . ?
C16 H16 1.0000 . ?
C16 C18 1.538(6) . ?
C16 C17 1.519(6) . ?
C4 C8 1.530(6) . ?
C25A H25A 0.9800 . ?
C25A H25B 0.9800 . ?
C25A H25C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C13 H13 0.9500 . ?
C19 H19 1.0000 . ?
C19 C20 1.534(8) . ?
C19 C21 1.526(7) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C24B H24A 0.9800 . ?
C24B H24B 0.9800 . ?
C24B H24C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C22B H22A 0.9800 . ?
C22B H22B 0.9800 . ?
C22B H22C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C23B H23A 0.9800 . ?
C23B H23B 0.9800 . ?
C23B H23C 0.9800 . ?
C27B H27A 0.9800 . ?
C27B H27B 0.9800 . ?
C27B H27C 0.9800 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.392(10) . ?
C31 O1 1.293(10) . ?
C32 C32 1.517(14) 3_556 ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
O1 C31 1.293(10) 3_556 ?
C27A H27D 0.9800 . ?
C27A H27E 0.9800 . ?
C27A H27F 0.9800 . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?
C22A H22D 0.9800 . ?
C22A H22E 0.9800 . ?
C22A H22F 0.9800 . ?
C23A H23D 0.9800 . ?
C23A H23E 0.9800 . ?
C23A H23F 0.9800 . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?
C25B H25D 0.9800 . ?
C25B H25E 0.9800 . ?
C25B H25F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Ru1 P1 90.55(4) . . ?
P3 Ru1 P2 93.50(5) . . ?
P3 Ru1 P1 95.74(5) . . ?
N4 Ru1 P2 95.73(9) . . ?
N4 Ru1 P1 160.78(9) . . ?
N4 Ru1 P3 101.96(9) . . ?
N1 Ru1 P2 155.56(9) . . ?
N1 Ru1 P1 93.43(9) . . ?
N1 Ru1 P3 110.03(9) . . ?
N1 Ru1 N4 73.59(12) . . ?
C25A P2 Ru1 126(2) . . ?
C25A P2 C27A 95(2) . . ?
C26A P2 Ru1 123.6(4) . . ?
C26A P2 C25A 99(2) . . ?
C26A P2 C27A 98.6(5) . . ?
C27B P2 Ru1 115.0(3) . . ?
C27B P2 C26B 96.1(5) . . ?
C27B P2 C25B 103(2) . . ?
C27A P2 Ru1 108.4(3) . . ?
C26B P2 Ru1 119.7(3) . . ?
C25B P2 Ru1 124(2) . . ?
C25B P2 C26B 94(2) . . ?
C24B P1 Ru1 126.0(5) . . ?
C24B P1 C22B 97.4(6) . . ?
C24B P1 C23B 100.1(5) . . ?
C22B P1 Ru1 115.6(3) . . ?
C23B P1 Ru1 115.2(3) . . ?
C23B P1 C22B 97.6(5) . . ?
C22A P1 Ru1 126.7(4) . . ?
C22A P1 C23A 98.9(5) . . ?
C22A P1 C24A 96.1(6) . . ?
C23A P1 Ru1 111.3(3) . . ?
C24A P1 Ru1 122.1(5) . . ?
C24A P1 C23A 95.6(5) . . ?
C30 P3 Ru1 120.1(2) . . ?
C30 P3 C28 100.8(2) . . ?
C30 P3 C29 98.0(4) . . ?
C28 P3 Ru1 110.21(15) . . ?
C29 P3 Ru1 124.1(2) . . ?
C29 P3 C28 99.6(3) . . ?
N3 N4 Ru1 116.9(2) . . ?
N3 N4 C10 107.1(3) . . ?
C10 N4 Ru1 135.8(2) . . ?
N2 N1 Ru1 117.9(2) . . ?
N2 N1 C1 105.4(3) . . ?
C1 N1 Ru1 136.5(2) . . ?
N2 N3 N4 115.1(3) . . ?
C11 C10 N4 118.3(3) . . ?
C11 C10 C15 120.3(4) . . ?
C15 C10 N4 121.4(4) . . ?
N3 N2 N1 115.4(3) . . ?
C2 C1 N1 121.9(4) . . ?
C6 C1 N1 118.4(4) . . ?
C6 C1 C2 119.6(4) . . ?
C1 C2 C7 120.8(4) . . ?
C3 C2 C1 119.2(4) . . ?
C3 C2 C7 120.0(4) . . ?
C10 C11 C12 118.6(4) . . ?
C10 C11 C16 122.0(3) . . ?
C12 C11 C16 119.2(4) . . ?
C10 C15 C19 121.1(4) . . ?
C14 C15 C10 118.2(4) . . ?
C14 C15 C19 120.3(4) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 C11 121.1(4) . . ?
C13 C12 H12 119.5 . . ?
C1 C6 C5 119.2(4) . . ?
C1 C6 C9 121.6(4) . . ?
C5 C6 C9 119.1(4) . . ?
C6 C5 H5 119.1 . . ?
C4 C5 C6 121.7(5) . . ?
C4 C5 H5 119.1 . . ?
C2 C3 H3 119.1 . . ?
C4 C3 C2 121.9(5) . . ?
C4 C3 H3 119.1 . . ?
C15 C14 H14 119.2 . . ?
C13 C14 C15 121.5(4) . . ?
C13 C14 H14 119.2 . . ?
C11 C16 H16 107.6 . . ?
C11 C16 C18 114.0(4) . . ?
C11 C16 C17 110.6(4) . . ?
C18 C16 H16 107.6 . . ?
C17 C16 H16 107.6 . . ?
C17 C16 C18 109.1(4) . . ?
C5 C4 C8 120.3(5) . . ?
C3 C4 C5 118.3(4) . . ?
C3 C4 C8 121.3(5) . . ?
P2 C25A H25A 109.5 . . ?
P2 C25A H25B 109.5 . . ?
P2 C25A H25C 109.5 . . ?
H25A C25A H25B 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.0(4) . . ?
C14 C13 H13 120.0 . . ?
C15 C19 H19 108.1 . . ?
C15 C19 C20 108.4(4) . . ?
C15 C19 C21 114.5(4) . . ?
C20 C19 H19 108.1 . . ?
C21 C19 H19 108.1 . . ?
C21 C19 C20 109.5(5) . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
P1 C24B H24A 109.5 . . ?
P1 C24B H24B 109.5 . . ?
P1 C24B H24C 109.5 . . ?
H24A C24B H24B 109.5 . . ?
H24A C24B H24C 109.5 . . ?
H24B C24B H24C 109.5 . . ?
P3 C30 H30A 109.5 . . ?
P3 C30 H30B 109.5 . . ?
P3 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
P1 C22B H22A 109.5 . . ?
P1 C22B H22B 109.5 . . ?
P1 C22B H22C 109.5 . . ?
H22A C22B H22B 109.5 . . ?
H22A C22B H22C 109.5 . . ?
H22B C22B H22C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
P3 C28 H28A 109.5 . . ?
P3 C28 H28B 109.5 . . ?
P3 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
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 . . ?
P3 C29 H29A 109.5 . . ?
P3 C29 H29B 109.5 . . ?
P3 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
P2 C26A H26A 109.5 . . ?
P2 C26A H26B 109.5 . . ?
P2 C26A H26C 109.5 . . ?
H26A C26A H26B 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
P1 C23B H23A 109.5 . . ?
P1 C23B H23B 109.5 . . ?
P1 C23B H23C 109.5 . . ?
H23A C23B H23B 109.5 . . ?
H23A C23B H23C 109.5 . . ?
H23B C23B H23C 109.5 . . ?
P2 C27B H27A 109.5 . . ?
P2 C27B H27B 109.5 . . ?
P2 C27B H27C 109.5 . . ?
H27A C27B H27B 109.5 . . ?
H27A C27B H27C 109.5 . . ?
H27B C27B H27C 109.5 . . ?
H31A C31 H31B 107.8 . . ?
C32 C31 H31A 109.1 . . ?
C32 C31 H31B 109.1 . . ?
O1 C31 H31A 109.1 . . ?
O1 C31 H31B 109.1 . . ?
O1 C31 C32 112.5(11) . . ?
C31 C32 C32 102.2(5) . 3_556 ?
C31 C32 H32A 111.3 . . ?
C31 C32 H32B 111.3 . . ?
C32 C32 H32A 111.3 3_556 . ?
C32 C32 H32B 111.3 3_556 . ?
H32A C32 H32B 109.2 . . ?
C31 O1 C31 109.8(15) 3_556 . ?
P2 C27A H27D 109.5 . . ?
P2 C27A H27E 109.5 . . ?
P2 C27A H27F 109.5 . . ?
H27D C27A H27E 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
P2 C26B H26D 109.5 . . ?
P2 C26B H26E 109.5 . . ?
P2 C26B H26F 109.5 . . ?
H26D C26B H26E 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
P1 C22A H22D 109.5 . . ?
P1 C22A H22E 109.5 . . ?
P1 C22A H22F 109.5 . . ?
H22D C22A H22E 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
P1 C23A H23D 109.5 . . ?
P1 C23A H23E 109.5 . . ?
P1 C23A H23F 109.5 . . ?
H23D C23A H23E 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
P1 C24A H24D 109.5 . . ?
P1 C24A H24E 109.5 . . ?
P1 C24A H24F 109.5 . . ?
H24D C24A H24E 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
P2 C25B H25D 109.5 . . ?
P2 C25B H25E 109.5 . . ?
P2 C25B H25F 109.5 . . ?
H25D C25B H25E 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_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_early_a
_database_code_depnum_ccdc_archive 'CCDC 1895003'
loop_
_audit_author_name
_audit_author_address
'Kelly Aldrich'
;Michigan State University
United States of America
;
_audit_update_record             
;
2019-02-01 deposited with the CCDC.	2019-03-18 downloaded from the CCDC.
;
_audit_creation_date             2019-01-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C36 H67 N4 P3 Ru, 1.25(C6 H18 O Si2)'
_chemical_formula_sum            'C43.50 H89.50 N4 O1.25 P3 Ru Si2.50'
_chemical_formula_weight         952.89
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   17.0772(12)
_cell_length_b                   17.6205(13)
_cell_length_c                   19.6308(14)
_cell_angle_alpha                89.860(2)
_cell_angle_beta                 69.187(2)
_cell_angle_gamma                89.450(2)
_cell_volume                     5521.4(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9731
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      68.17
_cell_measurement_theta_min      2.41
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.884
_exptl_absorpt_correction_T_max  0.3924
_exptl_absorpt_correction_T_min  0.2333
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.1180 before and 0.0779 after correction. The Ratio of minimum to maximum transmission is 0.5945. The λ/2 correction factor is 0.0015.'
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.146
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2050
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
Data was collected using a BRUKER CCD (charge coupled device) based
diffractometer equipped with an Oxford low-temperature apparatus operating at
173 K.  A suitable crystal was chosen and mounted on a nylon loop using 
Paratone oil.  Data  were measured using omega and phi scans of 1.0° per frame 
for 30 s. The total number of images were based on 
results from the program COSMO where redundancy was expected to be 4 and 
completeness to 0.83Å to 100%. Cell parameters were
retrieved using APEX II software and refined using SAINT on all observed
reflections.Data reduction was performed using the SAINT software which 
corrects for Lp. Scaling and absorption corrections were applied using SADABS6 
multi-scan technique, supplied by George Sheldrick.  The structure was solved 
by the direct method using the SHELXT program and refined by least squares 
method on F2, SHELXL, incorporated in OLEX2. 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1483
_diffrn_reflns_av_unetI/netI     0.1096
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            74258
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.254
_diffrn_reflns_theta_min         2.408
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11478
_reflns_number_total             19537
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'COSMO (BRUKER, V1.61, 2009)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
'SHELXT (Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8)'
_refine_diff_density_max         0.523
_refine_diff_density_min         -0.659
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1014
_refine_ls_number_reflns         19537
_refine_ls_number_restraints     526
_refine_ls_R_factor_all          0.1194
_refine_ls_R_factor_gt           0.0595
_refine_ls_restrained_S_all      0.983
_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)+(0.0647P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1282
_refine_ls_wR_factor_ref         0.1554
_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, All C(H,H,H,H,H,H) groups
2. Restrained distances
 C10-C11B
 1.55 with sigma of 0.02
 C10-C4 \\sim C10-C12B \\sim C10-C11A \\sim C10-C11B \\sim C10-C12A
 with sigma of 0.02
 O3A-Si4 \\sim O3A-Si5A
 with sigma of 0.02
 O3B-Si4 \\sim O3B-Si5B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(Si4) = Uanis(O3A) = Uanis(Si5B)
Uanis(C87B) = Uanis(O3B)
Uanis(C11B) = Uanis(C11A) = Uanis(C12B) = Uanis(C12A)
Uanis(Si2B) = Uanis(Si2A)
Uanis(C78B) = Uanis(C78A) = Uanis(C77B) = Uanis(C77A)
Uanis(O3B) = Uanis(O3A)
Uanis(Si5B) = Uanis(Si5A)
Uanis(C85) = Uanis(C86) = Uanis(C84) = Uanis(C82) = Uanis(C83)
Uanis(C87A) = Uanis(C87B)
4. Rigid body (RIGU) restrains
 Si4, O3B, C87B, Si5B, C84, C82, C85, C86, O3A, C87A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C48, C46, C47, C45, C43, C44, C51, C49, C50, C37, C42, C38, C39, C40, C41
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C12B, C10, C11A, C4, C3, C5, C6, C13, C14, C15, C2, C9, C7, C8
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C86, C87A, C85, Si4, O3B, C84, C82, Si5B, C87B, O3A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C27, C25, C24, C22, C23, C18, C19, C20, C21, C16, C17, C26, C8, C7, C9, C2,
 C1, C6, C13, C15, C14, C5, C4, C3, C12A, C12B, C10, C11B, C11A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Si5B, Si4, O3B, C84, C82, O3A, C83, H84A, H84B, H84C, H82C, H82B, H82A, Si5A,
 H83C, H83B, H83A, C85, C86, C87B, H85C, H85F, H85D, C87A, H85A, H85B, H85E,
 H86A, H86B, H86C, H86F, H86E, H86D, H87F, H87D, H87E, H87A, H87C, H87B, O1,
 Si1, C75, C74, C73, Si2A, Si2B, H75C, H75B, H75A, H74A, H74C, H74B, H73A, H73C,
  H73B, C76, C77A, C78A, C78B, C77B, H77D, H77C, H77A, H77B, H78E, H78D, H78F,
 H78B, H78A, H78C, H77E, H77F
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: Si5B(0.5) O3B(0.5) H85A(0.5) H85B(0.5) H85C(0.5) H85D(0.5)
 H85E(0.5) H85F(0.5) H10(0.5) H10A(0.5) C12B(0.5) H12A(0.5) H12B(0.5) H12C(0.5)
 C11A(0.5) H11A(0.5) H11B(0.5) H11C(0.5) C87A(0.5) H87A(0.5) H87B(0.5)
 H87C(0.5) H86A(0.5) H86B(0.5) H86C(0.5) H86D(0.5) H86E(0.5) H86F(0.5)
 Si5A(0.5) O3A(0.5) C87B(0.5) H87D(0.5) H87E(0.5) H87F(0.5) C11B(0.5) H11D(0.5)
 H11E(0.5) H11F(0.5) C12A(0.5) H12D(0.5) H12E(0.5) H12F(0.5) Si2A(0.5)
 Si2B(0.5) H76A(0.5) H76B(0.5) H76C(0.5) H76D(0.5) H76E(0.5) H76F(0.5)
 C77A(0.5) H77A(0.5) H77B(0.5) H77C(0.5) C78B(0.5) H78A(0.5) H78B(0.5)
 H78C(0.5) C77B(0.5) H77D(0.5) H77E(0.5) H77F(0.5) C78A(0.5) H78D(0.5)
 H78E(0.5) H78F(0.5)
6.a Riding coordinates:
 C85(H85D,H85E,H85F), C87A(H87A,H87B,H87C), C82(H82A,H82B,H82C), C86(H86D,H86E,
 H86F), C87B(H87D,H87E,H87F), C83(H83A,H83B,H83C), C75(H75A,H75B,H75C),
 C74(H74A,H74B,H74C), C73(H73A,H73B,H73C), C76(H76A,H76B,H76C), C76(H76D,H76E,
 H76F), C77A(H77A,H77B,H77C), C78B(H78A,H78B,H78C), C78A(H78D,H78E,H78F)
6.b Ternary CH refined with riding coordinates:
 C61(H61), C13(H13), C58(H58), C25(H25), C7(H7), C43(H43), C22(H22), C49(H49),
 C46(H46), C10(H10), C10(H10A)
6.c Aromatic/amide H refined with riding coordinates:
 C41(H41), C56(H56), C39(H39), C20(H20), C3(H3), C55(H55), C19(H19), C18(H18),
 C5(H5), C54(H54)
6.d Idealised Me refined as rotating group:
 C70(H70A,H70B,H70C), C64(H64A,H64B,H64C), C32(H32A,H32B,H32C), C31(H31A,H31B,
 H31C), C44(H44A,H44B,H44C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C33(H33A,H33B,
 H33C), C66(H66A,H66B,H66C), C60(H60A,H60B,H60C), C67(H67A,H67B,H67C), C15(H15A,
 H15B,H15C), C26(H26A,H26B,H26C), C24(H24A,H24B,H24C), C59(H59A,H59B,H59C),
 C68(H68A,H68B,H68C), C72(H72A,H72B,H72C), C34(H34A,H34B,H34C), C36(H36A,H36B,
 H36C), C28(H28A,H28B,H28C), C51(H51A,H51B,H51C), C45(H45A,H45B,H45C), C14(H14A,
 H14B,H14C), C62(H62A,H62B,H62C), C50(H50A,H50B,H50C), C69(H69A,H69B,H69C),
 C29(H29A,H29B,H29C), C23(H23A,H23B,H23C), C65(H65A,H65B,H65C), C71(H71A,H71B,
 H71C), C35(H35A,H35B,H35C), C30(H30A,H30B,H30C), C63(H63A,H63B,H63C), C27(H27A,
 H27B,H27C), C47(H47A,H47B,H47C), C81(H81A,H81B,H81C), C48(H48A,H48B,H48C),
 C80(H80A,H80B,H80C), C79(H79A,H79B,H79C), C85(H85A,H85B,H85C), C12B(H12A,H12B,
 H12C), C11A(H11A,H11B,H11C), C84(H84A,H84B,H84C), C86(H86A,H86B,H86C),
 C11B(H11D,H11E,H11F), C12A(H12D,H12E,H12F), C77B(H77D,H77E,H77F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.72701(3) 0.95006(2) 0.65198(2) 0.03771(12) Uani 1 1 d . . . . .
Ru2 Ru 0.38708(3) 0.55135(2) 0.24476(2) 0.03702(12) Uani 1 1 d . . . . .
P2 P 0.79715(10) 1.02638(7) 0.70777(8) 0.0430(3) Uani 1 1 d . . . . .
P1 P 0.76401(12) 1.03206(8) 0.55345(8) 0.0537(4) Uani 1 1 d . . . . .
P4 P 0.30968(10) 0.47506(7) 0.19671(8) 0.0449(4) Uani 1 1 d . . . . .
P3 P 0.60067(10) 1.00486(8) 0.70151(9) 0.0485(4) Uani 1 1 d . . . . .
P6 P 0.35028(11) 0.49316(8) 0.35314(8) 0.0494(4) Uani 1 1 d . . . . .
P5 P 0.50088(11) 0.47141(8) 0.19550(10) 0.0540(4) Uani 1 1 d . . . . .
Si3 Si 0.90542(15) 0.47625(16) 0.02815(14) 0.0854(7) Uani 1 1 d . . . . .
Si4 Si 0.1972(2) 1.00495(17) 0.80185(17) 0.1079(8) Uani 1 1 d D U . . .
N7 N 0.4162(3) 0.7138(2) 0.2609(2) 0.0438(11) Uani 1 1 d . . . . .
N8 N 0.4558(3) 0.6444(2) 0.2517(2) 0.0420(11) Uani 1 1 d . . . . .
N6 N 0.3433(3) 0.7143(2) 0.2581(2) 0.0427(11) Uani 1 1 d . . . . .
N1 N 0.7344(3) 0.8571(2) 0.7121(2) 0.0399(11) Uani 1 1 d . . . . .
N4 N 0.7100(3) 0.8574(2) 0.5961(2) 0.0424(11) Uani 1 1 d . . . . .
N3 N 0.7017(3) 0.7878(2) 0.6309(3) 0.0455(12) Uani 1 1 d . . . . .
C37 C 0.2368(4) 0.6616(3) 0.2328(3) 0.0424(12) Uani 1 1 d . U . . .
N5 N 0.3136(3) 0.6453(2) 0.2456(2) 0.0394(11) Uani 1 1 d . . . . .
C57 C 0.5672(4) 0.6556(3) 0.3045(4) 0.0508(15) Uani 1 1 d . . . . .
N2 N 0.7139(3) 0.7876(2) 0.6904(3) 0.0444(11) Uani 1 1 d . . . . .
C21 C 0.6332(5) 0.8480(4) 0.5105(4) 0.0673(17) Uani 1 1 d . U . . .
C38 C 0.1589(4) 0.6529(3) 0.2882(3) 0.0484(13) Uani 1 1 d . U . . .
C2 C 0.7104(4) 0.8529(3) 0.8445(3) 0.0498(13) Uani 1 1 d . U . . .
C42 C 0.2410(4) 0.6926(3) 0.1648(3) 0.0525(14) Uani 1 1 d . U . . .
C52 C 0.5411(4) 0.6589(3) 0.2444(3) 0.0458(14) Uani 1 1 d . . . . .
C61 C 0.5029(4) 0.6410(3) 0.3799(3) 0.0532(15) Uani 1 1 d . . . . .
H61 H 0.4602 0.6056 0.3742 0.064 Uiso 1 1 calc R . . . .
C13 C 0.9006(4) 0.7890(3) 0.6796(4) 0.0611(16) Uani 1 1 d . U . . .
H13 H 0.8809 0.8168 0.6441 0.073 Uiso 1 1 calc R . . . .
C58 C 0.5728(5) 0.6897(4) 0.1103(3) 0.0620(18) Uani 1 1 d . . . . .
H58 H 0.5190 0.6621 0.1206 0.074 Uiso 1 1 calc R . . . .
C25 C 0.5516(5) 0.8576(4) 0.5713(4) 0.0655(17) Uani 1 1 d . U . . .
H25 H 0.5621 0.8900 0.6089 0.079 Uiso 1 1 calc R . . . .
C7 C 0.6209(4) 0.8787(3) 0.8633(3) 0.0470(13) Uani 1 1 d . U . . .
H7 H 0.6189 0.9106 0.8217 0.056 Uiso 1 1 calc R . . . .
C6 C 0.8457(4) 0.8126(3) 0.7559(4) 0.0541(14) Uani 1 1 d . U . . .
C1 C 0.7639(4) 0.8419(3) 0.7714(3) 0.0450(13) Uani 1 1 d . U . . .
C16 C 0.7071(5) 0.8443(3) 0.5247(3) 0.0565(15) Uani 1 1 d . U . . .
C70 C 0.3052(4) 0.5618(4) 0.4283(3) 0.0628(18) Uani 1 1 d . . . . .
H70A H 0.3259 0.6127 0.4116 0.094 Uiso 1 1 calc GR . . . .
H70B H 0.3219 0.5475 0.4695 0.094 Uiso 1 1 calc GR . . . .
H70C H 0.2440 0.5616 0.4437 0.094 Uiso 1 1 calc GR . . . .
C64 C 0.1950(4) 0.4727(3) 0.2355(4) 0.0638(18) Uani 1 1 d . . . . .
H64A H 0.1772 0.4546 0.2860 0.096 Uiso 1 1 calc GR . . . .
H64B H 0.1742 0.4383 0.2068 0.096 Uiso 1 1 calc GR . . . .
H64C H 0.1724 0.5238 0.2346 0.096 Uiso 1 1 calc GR . . . .
C41 C 0.1665(5) 0.7120(4) 0.1557(4) 0.0646(17) Uani 1 1 d . U . . .
H41 H 0.1689 0.7320 0.1100 0.077 Uiso 1 1 calc R . . . .
C43 C 0.1525(4) 0.6246(3) 0.3626(3) 0.0523(15) Uani 1 1 d . U . . .
H43 H 0.2021 0.5909 0.3560 0.063 Uiso 1 1 calc R . . . .
C56 C 0.6503(4) 0.6695(4) 0.2946(4) 0.0674(19) Uani 1 1 d . . . . .
H56 H 0.6683 0.6664 0.3351 0.081 Uiso 1 1 calc R . . . .
C32 C 0.8115(4) 1.1291(3) 0.6919(3) 0.0522(15) Uani 1 1 d . . . . .
H32A H 0.8371 1.1388 0.6395 0.078 Uiso 1 1 calc GR . . . .
H32B H 0.8481 1.1483 0.7166 0.078 Uiso 1 1 calc GR . . . .
H32C H 0.7570 1.1550 0.7112 0.078 Uiso 1 1 calc GR . . . .
C31 C 0.7714(5) 1.0291(3) 0.8063(3) 0.0595(17) Uani 1 1 d . . . . .
H31A H 0.7139 1.0479 0.8299 0.089 Uiso 1 1 calc GR . . . .
H31B H 0.8101 1.0630 0.8178 0.089 Uiso 1 1 calc GR . . . .
H31C H 0.7764 0.9779 0.8240 0.089 Uiso 1 1 calc GR . . . .
C44 C 0.1581(5) 0.6921(3) 0.4103(4) 0.0615(17) Uani 1 1 d . U . . .
H44A H 0.2104 0.7192 0.3862 0.092 Uiso 1 1 calc GR . . . .
H44B H 0.1568 0.6733 0.4577 0.092 Uiso 1 1 calc GR . . . .
H44C H 0.1104 0.7265 0.4174 0.092 Uiso 1 1 calc GR . . . .
C39 C 0.0872(5) 0.6741(4) 0.2760(4) 0.0623(16) Uani 1 1 d . U . . .
H39 H 0.0345 0.6684 0.3140 0.075 Uiso 1 1 calc R . . . .
C22 C 0.8646(5) 0.8133(4) 0.4817(4) 0.081(2) Uani 1 1 d . U . . .
H22 H 0.8593 0.8403 0.5279 0.098 Uiso 1 1 calc R . . . .
C49 C 0.3235(5) 0.7106(3) 0.1048(3) 0.0601(16) Uani 1 1 d . U . . .
H49 H 0.3692 0.6816 0.1143 0.072 Uiso 1 1 calc R . . . .
C17 C 0.7846(6) 0.8263(4) 0.4677(4) 0.0756(18) Uani 1 1 d . U . . .
C8 C 0.5648(4) 0.8100(3) 0.8678(4) 0.0551(16) Uani 1 1 d . U . . .
H8A H 0.5840 0.7833 0.8209 0.083 Uiso 1 1 calc GR . . . .
H8B H 0.5068 0.8273 0.8793 0.083 Uiso 1 1 calc GR . . . .
H8C H 0.5678 0.7756 0.9061 0.083 Uiso 1 1 calc GR . . . .
C20 C 0.6367(7) 0.8399(5) 0.4381(4) 0.095(3) Uani 1 1 d . U . . .
H20 H 0.5867 0.8443 0.4275 0.114 Uiso 1 1 calc R . . . .
C9 C 0.5848(5) 0.9267(4) 0.9318(4) 0.0653(18) Uani 1 1 d . U . . .
H9A H 0.5779 0.8952 0.9747 0.098 Uiso 1 1 calc GR . . . .
H9B H 0.5302 0.9474 0.9348 0.098 Uiso 1 1 calc GR . . . .
H9C H 0.6229 0.9685 0.9300 0.098 Uiso 1 1 calc GR . . . .
C40 C 0.0900(5) 0.7038(4) 0.2090(5) 0.0711(18) Uani 1 1 d . U . . .
C53 C 0.5985(4) 0.6798(3) 0.1749(4) 0.0562(17) Uani 1 1 d . . . . .
C33 C 0.9070(4) 0.9963(4) 0.6816(4) 0.0647(18) Uani 1 1 d . . . . .
H33A H 0.9099 0.9461 0.7022 0.097 Uiso 1 1 calc GR . . . .
H33B H 0.9374 1.0329 0.7002 0.097 Uiso 1 1 calc GR . . . .
H33C H 0.9325 0.9938 0.6284 0.097 Uiso 1 1 calc GR . . . .
C66 C 0.3266(4) 0.3726(3) 0.1806(4) 0.0565(17) Uani 1 1 d . . . . .
H66A H 0.3844 0.3630 0.1481 0.085 Uiso 1 1 calc GR . . . .
H66B H 0.2878 0.3534 0.1581 0.085 Uiso 1 1 calc GR . . . .
H66C H 0.3165 0.3466 0.2271 0.085 Uiso 1 1 calc GR . . . .
O2 O 1.0000 0.5000 0.0000 0.176(6) Uani 1 2 d S T P . .
C3 C 0.7420(4) 0.8376(4) 0.8998(4) 0.0656(18) Uani 1 1 d . U . . .
H3 H 0.7067 0.8451 0.9492 0.079 Uiso 1 1 calc R . . . .
C60 C 0.6358(6) 0.6583(4) 0.0380(4) 0.088(3) Uani 1 1 d . . . . .
H60A H 0.6856 0.6903 0.0217 0.132 Uiso 1 1 calc GR . . . .
H60B H 0.6096 0.6583 0.0009 0.132 Uiso 1 1 calc GR . . . .
H60C H 0.6520 0.6063 0.0455 0.132 Uiso 1 1 calc GR . . . .
C67 C 0.6019(4) 0.4911(4) 0.2038(5) 0.081(2) Uani 1 1 d . . . . .
H67A H 0.6237 0.5389 0.1791 0.121 Uiso 1 1 calc GR . . . .
H67B H 0.6414 0.4497 0.1812 0.121 Uiso 1 1 calc GR . . . .
H67C H 0.5948 0.4951 0.2554 0.121 Uiso 1 1 calc GR . . . .
C15 C 0.9952(4) 0.8059(4) 0.6606(4) 0.074(2) Uani 1 1 d . U . . .
H15A H 1.0019 0.8589 0.6722 0.111 Uiso 1 1 calc GR . . . .
H15B H 1.0253 0.7969 0.6085 0.111 Uiso 1 1 calc GR . . . .
H15C H 1.0180 0.7724 0.6890 0.111 Uiso 1 1 calc GR . . . .
C26 C 0.5190(5) 0.7816(4) 0.6075(4) 0.074(2) Uani 1 1 d . U . . .
H26A H 0.5117 0.7469 0.5714 0.110 Uiso 1 1 calc GR . . . .
H26B H 0.4651 0.7896 0.6471 0.110 Uiso 1 1 calc GR . . . .
H26C H 0.5594 0.7597 0.6274 0.110 Uiso 1 1 calc GR . . . .
C55 C 0.7071(5) 0.6877(4) 0.2272(5) 0.076(2) Uani 1 1 d . . . . .
H55 H 0.7641 0.6959 0.2210 0.091 Uiso 1 1 calc R . . . .
C24 C 0.9438(6) 0.8428(5) 0.4215(5) 0.114(4) Uani 1 1 d . U . . .
H24A H 0.9559 0.8115 0.3777 0.170 Uiso 1 1 calc GR . . . .
H24B H 0.9913 0.8400 0.4384 0.170 Uiso 1 1 calc GR . . . .
H24C H 0.9347 0.8956 0.4101 0.170 Uiso 1 1 calc GR . . . .
C59 C 0.5561(6) 0.7729(4) 0.0996(4) 0.088(3) Uani 1 1 d . . . . .
H59A H 0.5150 0.7933 0.1447 0.131 Uiso 1 1 calc GR . . . .
H59B H 0.5341 0.7778 0.0600 0.131 Uiso 1 1 calc GR . . . .
H59C H 0.6084 0.8013 0.0873 0.131 Uiso 1 1 calc GR . . . .
C68 C 0.4993(4) 0.3687(3) 0.2167(4) 0.067(2) Uani 1 1 d . . . . .
H68A H 0.5208 0.3607 0.2563 0.101 Uiso 1 1 calc GR . . . .
H68B H 0.5345 0.3409 0.1733 0.101 Uiso 1 1 calc GR . . . .
H68C H 0.4417 0.3502 0.2318 0.101 Uiso 1 1 calc GR . . . .
C72 C 0.4276(6) 0.4469(4) 0.3845(4) 0.078(2) Uani 1 1 d . . . . .
H72A H 0.4433 0.3974 0.3605 0.117 Uiso 1 1 calc GR . . . .
H72B H 0.4036 0.4397 0.4374 0.117 Uiso 1 1 calc GR . . . .
H72C H 0.4775 0.4787 0.3723 0.117 Uiso 1 1 calc GR . . . .
C19 C 0.7115(7) 0.8258(5) 0.3828(5) 0.106(3) Uani 1 1 d . U . . .
H19 H 0.7133 0.8219 0.3340 0.127 Uiso 1 1 calc R . . . .
C34 C 0.5208(4) 0.9330(4) 0.7460(4) 0.0583(16) Uani 1 1 d . . . . .
H34A H 0.5462 0.8822 0.7359 0.087 Uiso 1 1 calc GR . . . .
H34B H 0.4750 0.9368 0.7269 0.087 Uiso 1 1 calc GR . . . .
H34C H 0.4987 0.9418 0.7987 0.087 Uiso 1 1 calc GR . . . .
C36 C 0.5755(5) 1.0746(4) 0.7741(5) 0.080(2) Uani 1 1 d . . . . .
H36A H 0.5901 1.0541 0.8146 0.120 Uiso 1 1 calc GR . . . .
H36B H 0.5155 1.0865 0.7911 0.120 Uiso 1 1 calc GR . . . .
H36C H 0.6075 1.1209 0.7558 0.120 Uiso 1 1 calc GR . . . .
C28 C 0.7331(5) 1.1336(3) 0.5635(4) 0.068(2) Uani 1 1 d . . . . .
H28A H 0.6867 1.1419 0.5458 0.101 Uiso 1 1 calc GR . . . .
H28B H 0.7809 1.1645 0.5350 0.101 Uiso 1 1 calc GR . . . .
H28C H 0.7152 1.1481 0.6150 0.101 Uiso 1 1 calc GR . . . .
C18 C 0.7833(7) 0.8174(5) 0.3975(4) 0.099(3) Uani 1 1 d . U . . .
H18 H 0.8339 0.8050 0.3588 0.119 Uiso 1 1 calc R . . . .
C51 C 0.3257(6) 0.6904(4) 0.0273(4) 0.075(2) Uani 1 1 d . U . . .
H51A H 0.3046 0.6389 0.0274 0.112 Uiso 1 1 calc GR . . . .
H51B H 0.3834 0.6932 -0.0072 0.112 Uiso 1 1 calc GR . . . .
H51C H 0.2904 0.7265 0.0128 0.112 Uiso 1 1 calc GR . . . .
C5 C 0.8730(4) 0.7996(4) 0.8134(4) 0.0714(19) Uani 1 1 d . U . . .
H5 H 0.9286 0.7815 0.8031 0.086 Uiso 1 1 calc R . . . .
C45 C 0.0730(4) 0.5778(4) 0.4026(4) 0.0699(19) Uani 1 1 d . U . . .
H45A H 0.0237 0.6113 0.4169 0.105 Uiso 1 1 calc GR . . . .
H45B H 0.0782 0.5545 0.4462 0.105 Uiso 1 1 calc GR . . . .
H45C H 0.0669 0.5381 0.3701 0.105 Uiso 1 1 calc GR . . . .
C14 C 0.8915(5) 0.7039(4) 0.6698(5) 0.088(3) Uani 1 1 d . U . . .
H14A H 0.9055 0.6760 0.7072 0.132 Uiso 1 1 calc GR . . . .
H14B H 0.9294 0.6882 0.6214 0.132 Uiso 1 1 calc GR . . . .
H14C H 0.8336 0.6931 0.6746 0.132 Uiso 1 1 calc GR . . . .
C62 C 0.4577(5) 0.7138(4) 0.4138(4) 0.0659(18) Uani 1 1 d . . . . .
H62A H 0.4981 0.7497 0.4201 0.099 Uiso 1 1 calc GR . . . .
H62B H 0.4150 0.7026 0.4614 0.099 Uiso 1 1 calc GR . . . .
H62C H 0.4307 0.7362 0.3819 0.099 Uiso 1 1 calc GR . . . .
C50 C 0.3417(5) 0.7956(4) 0.1055(4) 0.074(2) Uani 1 1 d . U . . .
H50A H 0.2989 0.8247 0.0939 0.111 Uiso 1 1 calc GR . . . .
H50B H 0.3970 0.8062 0.0690 0.111 Uiso 1 1 calc GR . . . .
H50C H 0.3410 0.8101 0.1539 0.111 Uiso 1 1 calc GR . . . .
C69 C 0.5352(5) 0.4674(4) 0.0948(4) 0.086(3) Uani 1 1 d . . . . .
H69A H 0.4920 0.4428 0.0807 0.129 Uiso 1 1 calc GR . . . .
H69B H 0.5876 0.4383 0.0753 0.129 Uiso 1 1 calc GR . . . .
H69C H 0.5441 0.5190 0.0750 0.129 Uiso 1 1 calc GR . . . .
C54 C 0.6807(5) 0.6941(4) 0.1680(4) 0.0653(19) Uani 1 1 d . . . . .
H54 H 0.7199 0.7086 0.1219 0.078 Uiso 1 1 calc R . . . .
C4 C 0.8228(5) 0.8119(5) 0.8849(4) 0.081(2) Uani 1 1 d D U . . .
C29 C 0.8777(5) 1.0394(4) 0.5076(4) 0.074(2) Uani 1 1 d . . . . .
H29A H 0.9010 1.0700 0.5374 0.111 Uiso 1 1 calc GR . . . .
H29B H 0.8900 1.0636 0.4599 0.111 Uiso 1 1 calc GR . . . .
H29C H 0.9030 0.9885 0.5008 0.111 Uiso 1 1 calc GR . . . .
C23 C 0.8779(6) 0.7292(5) 0.4929(5) 0.112(3) Uani 1 1 d . U . . .
H23A H 0.8367 0.7126 0.5394 0.167 Uiso 1 1 calc GR . . . .
H23B H 0.9346 0.7210 0.4934 0.167 Uiso 1 1 calc GR . . . .
H23C H 0.8711 0.6998 0.4530 0.167 Uiso 1 1 calc GR . . . .
C65 C 0.3232(5) 0.5061(3) 0.1044(4) 0.072(2) Uani 1 1 d . . . . .
H65A H 0.2984 0.5567 0.1062 0.107 Uiso 1 1 calc GR . . . .
H65B H 0.2953 0.4703 0.0825 0.107 Uiso 1 1 calc GR . . . .
H65C H 0.3830 0.5077 0.0750 0.107 Uiso 1 1 calc GR . . . .
C71 C 0.2690(6) 0.4203(4) 0.3823(4) 0.088(3) Uani 1 1 d . . . . .
H71A H 0.2181 0.4393 0.3756 0.133 Uiso 1 1 calc GR . . . .
H71B H 0.2567 0.4084 0.4338 0.133 Uiso 1 1 calc GR . . . .
H71C H 0.2889 0.3744 0.3529 0.133 Uiso 1 1 calc GR . . . .
C35 C 0.5487(5) 1.0530(4) 0.6453(5) 0.075(2) Uani 1 1 d . . . . .
H35A H 0.5682 1.1055 0.6363 0.113 Uiso 1 1 calc GR . . . .
H35B H 0.4879 1.0528 0.6709 0.113 Uiso 1 1 calc GR . . . .
H35C H 0.5625 1.0262 0.5987 0.113 Uiso 1 1 calc GR . . . .
C30 C 0.7364(6) 1.0148(4) 0.4730(4) 0.081(2) Uani 1 1 d . . . . .
H30A H 0.7655 0.9690 0.4479 0.121 Uiso 1 1 calc GR . . . .
H30B H 0.7532 1.0583 0.4399 0.121 Uiso 1 1 calc GR . . . .
H30C H 0.6757 1.0079 0.4879 0.121 Uiso 1 1 calc GR . . . .
C63 C 0.5405(5) 0.6039(5) 0.4324(4) 0.081(2) Uani 1 1 d . . . . .
H63A H 0.5773 0.5616 0.4077 0.122 Uiso 1 1 calc GR . . . .
H63B H 0.4953 0.5848 0.4753 0.122 Uiso 1 1 calc GR . . . .
H63C H 0.5729 0.6415 0.4476 0.122 Uiso 1 1 calc GR . . . .
C27 C 0.4827(6) 0.8971(5) 0.5510(6) 0.100(3) Uani 1 1 d . U . . .
H27A H 0.5037 0.9453 0.5266 0.151 Uiso 1 1 calc GR . . . .
H27B H 0.4340 0.9069 0.5952 0.151 Uiso 1 1 calc GR . . . .
H27C H 0.4663 0.8645 0.5181 0.151 Uiso 1 1 calc GR . . . .
C46 C 0.0068(7) 0.7300(6) 0.2007(7) 0.111(3) Uani 1 1 d . U . . .
H46 H -0.0383 0.7156 0.2475 0.133 Uiso 1 1 calc R . . . .
C47 C 0.0058(6) 0.8179(5) 0.1994(6) 0.109(3) Uani 1 1 d . U . . .
H47A H 0.0075 0.8373 0.2456 0.163 Uiso 1 1 calc GR . . . .
H47B H -0.0455 0.8359 0.1928 0.163 Uiso 1 1 calc GR . . . .
H47C H 0.0547 0.8359 0.1591 0.163 Uiso 1 1 calc GR . . . .
C81 C 0.8650(8) 0.4817(7) -0.0469(6) 0.147(5) Uani 1 1 d . . . . .
H81A H 0.8638 0.5348 -0.0616 0.220 Uiso 1 1 calc GR . . . .
H81B H 0.8081 0.4613 -0.0307 0.220 Uiso 1 1 calc GR . . . .
H81C H 0.9014 0.4521 -0.0884 0.220 Uiso 1 1 calc GR . . . .
C48 C -0.0135(9) 0.6944(8) 0.1470(8) 0.171(6) Uani 1 1 d . U . . .
H48A H 0.0284 0.7066 0.0992 0.257 Uiso 1 1 calc GR . . . .
H48B H -0.0689 0.7118 0.1488 0.257 Uiso 1 1 calc GR . . . .
H48C H -0.0143 0.6394 0.1545 0.257 Uiso 1 1 calc GR . . . .
C80 C 0.8965(10) 0.3768(7) 0.0621(8) 0.183(7) Uani 1 1 d . . . . .
H80A H 0.9313 0.3433 0.0230 0.275 Uiso 1 1 calc GR . . . .
H80B H 0.8380 0.3609 0.0776 0.275 Uiso 1 1 calc GR . . . .
H80C H 0.9157 0.3739 0.1035 0.275 Uiso 1 1 calc GR . . . .
C79 C 0.8487(8) 0.5434(8) 0.1022(6) 0.158(5) Uani 1 1 d . . . . .
H79A H 0.8648 0.5955 0.0860 0.237 Uiso 1 1 calc GR . . . .
H79B H 0.8631 0.5325 0.1453 0.237 Uiso 1 1 calc GR . . . .
H79C H 0.7882 0.5377 0.1144 0.237 Uiso 1 1 calc GR . . . .
Si5B Si 0.2257(5) 0.9217(4) 0.9258(4) 0.1079(8) Uani 0.5 1 d D U . A 1
O3B O 0.1819(9) 0.9496(9) 0.8697(7) 0.1079(8) Uani 0.5 1 d D U . A 1
C85 C 0.3013(9) 0.9746(8) 0.9442(7) 0.1587(19) Uani 1 1 d . U . . .
H85A H 0.2755 1.0207 0.9710 0.238 Uiso 0.5 1 calc GR U . A 1
H85B H 0.3455 0.9886 0.8983 0.238 Uiso 0.5 1 calc GR U . A 1
H85C H 0.3257 0.9443 0.9738 0.238 Uiso 0.5 1 calc GR U . A 1
H85D H 0.3422 0.9536 0.9639 0.238 Uiso 0.5 1 d R U . A 2
H85E H 0.3296 1.0095 0.9042 0.238 Uiso 0.5 1 d R U . A 2
H85F H 0.2575 1.0022 0.9827 0.238 Uiso 0.5 1 d R U . A 2
C10 C 0.8554(6) 0.7998(6) 0.9488(6) 0.126(3) Uani 1 1 d D U . . .
H10 H 0.8119 0.8136 0.9968 0.151 Uiso 0.5 1 calc R . . B 1
H10A H 0.8036 0.8057 0.9929 0.151 Uiso 0.5 1 calc R . . C 2
C12B C 0.9414(12) 0.8362(15) 0.9385(15) 0.137(4) Uani 0.5 1 d D U . D 1
H12A H 0.9841 0.8156 0.8945 0.206 Uiso 0.5 1 calc GR . . D 1
H12B H 0.9569 0.8247 0.9809 0.206 Uiso 0.5 1 calc GR . . D 1
H12C H 0.9372 0.8914 0.9337 0.206 Uiso 0.5 1 calc GR . . D 1
C11A C 0.8985(16) 0.7238(11) 0.9524(17) 0.137(4) Uani 0.5 1 d D U . D 1
H11A H 0.8668 0.6822 0.9419 0.206 Uiso 0.5 1 calc GR . . D 1
H11B H 0.9007 0.7171 1.0013 0.206 Uiso 0.5 1 calc GR . . D 1
H11C H 0.9556 0.7236 0.9164 0.206 Uiso 0.5 1 calc GR . . D 1
C84 C 0.2887(8) 0.9800(8) 0.7183(7) 0.1587(19) Uani 1 1 d . U . . .
H84A H 0.3408 0.9922 0.7260 0.238 Uiso 1 1 calc GR U . . .
H84B H 0.2854 1.0092 0.6768 0.238 Uiso 1 1 calc GR U . . .
H84C H 0.2878 0.9256 0.7083 0.238 Uiso 1 1 calc GR U . . .
C87A C 0.1536(13) 0.8421(12) 0.9749(11) 0.1079(8) Uani 0.5 1 d . U . A 2
H87A H 0.1625 0.8266 1.0196 0.162 Uiso 0.5 1 d R U . A 2
H87B H 0.1044 0.8756 0.9873 0.162 Uiso 0.5 1 d R U . A 2
H87C H 0.1446 0.7971 0.9495 0.162 Uiso 0.5 1 d R U . A 2
C82 C 0.1067(9) 0.9885(8) 0.7747(7) 0.1587(19) Uani 1 1 d . U . . .
H82A H 0.0550 0.9969 0.8166 0.238 Uiso 1 1 d R U . . .
H82B H 0.1083 1.0236 0.7355 0.238 Uiso 1 1 d R U . . .
H82C H 0.1084 0.9361 0.7575 0.238 Uiso 1 1 d R U . . .
C86 C 0.3136(9) 0.8295(8) 0.8720(7) 0.1587(19) Uani 1 1 d . U . . .
H86A H 0.2829 0.7820 0.8767 0.238 Uiso 0.5 1 calc GR U . A 1
H86B H 0.3557 0.8239 0.8951 0.238 Uiso 0.5 1 calc GR U . A 1
H86C H 0.3415 0.8416 0.8203 0.238 Uiso 0.5 1 calc GR U . A 1
H86D H 0.2873 0.7995 0.8441 0.238 Uiso 0.5 1 d R U . A 2
H86E H 0.3671 0.8493 0.8390 0.238 Uiso 0.5 1 d R U . A 2
H86F H 0.3235 0.7974 0.9090 0.238 Uiso 0.5 1 d R U . A 2
Si5A Si 0.2542(5) 0.8974(4) 0.9102(4) 0.1079(8) Uani 0.5 1 d D U . A 2
O3A O 0.2161(9) 0.9426(9) 0.8543(7) 0.1079(8) Uani 0.5 1 d D U . A 2
C87B C 0.1565(13) 0.8901(12) 1.0011(11) 0.1079(8) Uani 0.5 1 d . U . A 1
H87D H 0.1838 0.8552 1.0248 0.162 Uiso 0.5 1 d R U . A 1
H87E H 0.1125 0.8633 0.9899 0.162 Uiso 0.5 1 d R U . A 1
H87F H 0.1317 0.9328 1.0337 0.162 Uiso 0.5 1 d R U . A 1
C83 C 0.2064(9) 1.1040(8) 0.8273(7) 0.1587(19) Uani 1 1 d . U . . .
H83A H 0.2608 1.1110 0.8326 0.238 Uiso 1 1 d R U . . .
H83B H 0.2019 1.1380 0.7893 0.238 Uiso 1 1 d R U . . .
H83C H 0.1615 1.1158 0.8736 0.238 Uiso 1 1 d R U . . .
C11B C 0.8715(17) 0.7111(9) 0.9444(18) 0.137(4) Uani 0.5 1 d D U . D 2
H11D H 0.8187 0.6848 0.9521 0.206 Uiso 0.5 1 calc GR . . D 2
H11E H 0.8936 0.6957 0.9821 0.206 Uiso 0.5 1 calc GR . . D 2
H11F H 0.9121 0.6978 0.8963 0.206 Uiso 0.5 1 calc GR . . D 2
C12A C 0.9073(14) 0.8739(11) 0.9508(15) 0.137(4) Uani 0.5 1 d D U . D 2
H12D H 0.9448 0.8861 0.9013 0.206 Uiso 0.5 1 calc GR . . D 2
H12E H 0.9405 0.8646 0.9818 0.206 Uiso 0.5 1 calc GR . . D 2
H12F H 0.8686 0.9164 0.9705 0.206 Uiso 0.5 1 calc GR . . D 2
Si1 Si 0.87901(15) 0.45054(15) 0.31729(15) 0.0898(7) Uani 1 1 d . U . . .
Si2A Si 0.7504(4) 0.3259(4) 0.3274(4) 0.0975(15) Uani 0.5 1 d . U . E 1
O1 O 0.8377(5) 0.3758(5) 0.3000(5) 0.144(3) Uani 1 1 d . U . . .
C75 C 0.9046(6) 0.4336(7) 0.3996(5) 0.122(4) Uani 1 1 d . U . . .
H75A H 0.9502 0.3961 0.3888 0.183 Uiso 1 1 d R U . . .
H75B H 0.9222 0.4812 0.4152 0.183 Uiso 1 1 d R U . . .
H75C H 0.8550 0.4144 0.4387 0.183 Uiso 1 1 d R U . . .
C74 C 0.9751(6) 0.4667(7) 0.2393(6) 0.125(4) Uani 1 1 d . U . . .
H74A H 1.0141 0.4242 0.2346 0.187 Uiso 1 1 d R U . . .
H74B H 0.9617 0.4706 0.1948 0.187 Uiso 1 1 d R U . . .
H74C H 1.0010 0.5139 0.2465 0.187 Uiso 1 1 d R U . . .
C73 C 0.8073(9) 0.5314(8) 0.3322(8) 0.169(5) Uani 1 1 d . U . . .
H73A H 0.7989 0.5440 0.2866 0.253 Uiso 1 1 d R U . . .
H73B H 0.7533 0.5184 0.3695 0.253 Uiso 1 1 d R U . . .
H73C H 0.8310 0.5751 0.3486 0.253 Uiso 1 1 d R U . . .
Si2B Si 0.7882(4) 0.2988(4) 0.3036(4) 0.0975(15) Uani 0.5 1 d . U . E 2
C76 C 0.7585(7) 0.2521(7) 0.3922(6) 0.137(4) Uani 1 1 d . U . . .
H76A H 0.7588 0.2765 0.4370 0.205 Uiso 0.5 1 d R . . E 1
H76B H 0.7105 0.2180 0.4039 0.205 Uiso 0.5 1 d R . . E 1
H76C H 0.8105 0.2229 0.3701 0.205 Uiso 0.5 1 d R . . E 1
H76D H 0.7035 0.2287 0.4038 0.205 Uiso 0.5 1 d R . . E 2
H76E H 0.7559 0.2897 0.4297 0.205 Uiso 0.5 1 d R . . E 2
H76F H 0.8002 0.2130 0.3908 0.205 Uiso 0.5 1 d R . . E 2
C77A C 0.6526(13) 0.3847(14) 0.3707(13) 0.122(3) Uani 0.5 1 d . U . E 1
H77A H 0.6033 0.3539 0.3758 0.182 Uiso 0.5 1 d R U . E 1
H77B H 0.6535 0.4288 0.3400 0.182 Uiso 0.5 1 d R U . E 1
H77C H 0.6500 0.4018 0.4190 0.182 Uiso 0.5 1 d R U . E 1
C78B C 0.8468(13) 0.2341(13) 0.2317(12) 0.122(3) Uani 0.5 1 d . U . E 2
H78A H 0.8106 0.1924 0.2289 0.182 Uiso 0.5 1 d R U . E 2
H78B H 0.8666 0.2613 0.1851 0.182 Uiso 0.5 1 d R U . E 2
H78C H 0.8949 0.2138 0.2422 0.182 Uiso 0.5 1 d R U . E 2
C77B C 0.6904(13) 0.3368(14) 0.2961(14) 0.122(3) Uani 0.5 1 d . U . E 2
H77D H 0.6638 0.3721 0.3363 0.182 Uiso 0.5 1 calc GR U . E 2
H77E H 0.6523 0.2949 0.2983 0.182 Uiso 0.5 1 calc GR U . E 2
H77F H 0.7034 0.3635 0.2496 0.182 Uiso 0.5 1 calc GR U . E 2
C78A C 0.7289(14) 0.2870(14) 0.2457(13) 0.122(3) Uani 0.5 1 d . U . E 1
H78D H 0.6797 0.2541 0.2626 0.182 Uiso 0.5 1 d R U . E 1
H78E H 0.7181 0.3291 0.2175 0.182 Uiso 0.5 1 d R U . E 1
H78F H 0.7775 0.2576 0.2149 0.182 Uiso 0.5 1 d R U . E 1


_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 P2 2.3265(16) . ?
Ru1 P1 2.3159(15) . ?
Ru1 P3 2.2376(16) . ?
Ru1 N1 2.046(4) . ?
Ru1 N4 2.049(4) . ?
Ru2 P4 2.3175(16) . ?
Ru2 P6 2.2414(15) . ?
Ru2 P5 2.3053(16) . ?
Ru2 N8 2.059(5) . ?
Ru2 N5 2.064(4) . ?
P2 C32 1.840(5) . ?
P2 C31 1.825(6) . ?
P2 C33 1.834(7) . ?
P1 C28 1.851(6) . ?
P1 C29 1.833(7) . ?
P1 C30 1.829(7) . ?
P4 C64 1.832(7) . ?
P4 C66 1.837(5) . ?
P4 C65 1.826(7) . ?
P3 C34 1.846(6) . ?
P3 C36 1.813(7) . ?
P3 C35 1.844(7) . ?
P6 C70 1.848(6) . ?
P6 C72 1.828(7) . ?
P6 C71 1.835(7) . ?
P5 C67 1.825(7) . ?
P5 C68 1.854(6) . ?
P5 C69 1.853(8) . ?
Si3 O2 1.571(2) . ?
Si3 C81 1.838(10) . ?
Si3 C80 1.861(12) . ?
Si3 C79 1.854(11) . ?
Si4 O3B 1.596(10) . ?
Si4 C84 1.868(14) . ?
Si4 C82 1.831(13) . ?
Si4 O3A 1.610(9) . ?
Si4 C83 1.840(14) . ?
N7 N8 1.371(6) . ?
N7 N6 1.265(7) . ?
N8 C52 1.437(7) . ?
N6 N5 1.378(6) . ?
N1 N2 1.385(6) . ?
N1 C1 1.447(7) . ?
N4 N3 1.386(6) . ?
N4 C16 1.439(7) . ?
N3 N2 1.256(7) . ?
C37 N5 1.447(7) . ?
C37 C38 1.397(8) . ?
C37 C42 1.420(8) . ?
C57 C52 1.401(9) . ?
C57 C61 1.520(9) . ?
C57 C56 1.388(9) . ?
C21 C25 1.485(10) . ?
C21 C16 1.387(10) . ?
C21 C20 1.409(10) . ?
C38 C43 1.508(9) . ?
C38 C39 1.377(9) . ?
C2 C7 1.506(8) . ?
C2 C1 1.413(8) . ?
C2 C3 1.399(9) . ?
C42 C41 1.385(9) . ?
C42 C49 1.517(10) . ?
C52 C53 1.420(8) . ?
C61 C62 1.519(9) . ?
C61 C63 1.538(9) . ?
C13 C6 1.515(10) . ?
C13 C15 1.554(9) . ?
C13 C14 1.529(9) . ?
C58 C53 1.490(10) . ?
C58 C60 1.545(9) . ?
C58 C59 1.519(9) . ?
C25 C26 1.528(9) . ?
C25 C27 1.531(10) . ?
C7 C8 1.534(8) . ?
C7 C9 1.519(8) . ?
C6 C1 1.412(8) . ?
C6 C5 1.383(9) . ?
C16 C17 1.430(10) . ?
C41 C40 1.362(11) . ?
C43 C44 1.540(8) . ?
C43 C45 1.548(9) . ?
C56 C55 1.374(10) . ?
C39 C40 1.399(10) . ?
C22 C17 1.502(12) . ?
C22 C24 1.540(10) . ?
C22 C23 1.524(11) . ?
C49 C51 1.551(9) . ?
C49 C50 1.533(9) . ?
C17 C18 1.396(11) . ?
C20 C19 1.373(13) . ?
C40 C46 1.552(11) . ?
C53 C54 1.388(10) . ?
O2 Si3 1.571(2) 2_765 ?
C3 C4 1.377(10) . ?
C55 C54 1.390(11) . ?
C19 C18 1.362(14) . ?
C5 C4 1.376(11) . ?
C4 C10 1.556(10) . ?
C46 C47 1.549(13) . ?
C46 C48 1.377(14) . ?
Si5B O3B 1.608(11) . ?
Si5B C85 1.740(15) . ?
Si5B C86 2.201(15) . ?
Si5B C87B 1.63(2) . ?
C85 Si5A 1.832(16) . ?
C10 C12B 1.554(14) . ?
C10 C11A 1.536(15) . ?
C10 C11B 1.582(12) . ?
C10 C12A 1.594(14) . ?
C87A Si5A 2.00(2) . ?
C86 Si5A 1.569(14) . ?
Si5A O3A 1.661(9) . ?
Si1 O1 1.592(8) . ?
Si1 C75 1.841(10) . ?
Si1 C74 1.828(10) . ?
Si1 C73 1.825(12) . ?
Si2A O1 1.656(10) . ?
Si2A C76 1.855(12) . ?
Si2A C77A 1.88(2) . ?
Si2A C78A 1.90(2) . ?
O1 Si2B 1.595(11) . ?
Si2B C76 1.826(13) . ?
Si2B C78B 1.81(2) . ?
Si2B C77B 1.85(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
P1 Ru1 P2 89.72(6) . . ?
P3 Ru1 P2 97.26(6) . . ?
P3 Ru1 P1 91.91(6) . . ?
N1 Ru1 P2 92.72(14) . . ?
N1 Ru1 P1 157.85(13) . . ?
N1 Ru1 P3 109.58(13) . . ?
N1 Ru1 N4 73.73(18) . . ?
N4 Ru1 P2 156.01(14) . . ?
N4 Ru1 P1 95.77(13) . . ?
N4 Ru1 P3 105.85(14) . . ?
P6 Ru2 P4 96.30(6) . . ?
P6 Ru2 P5 91.83(6) . . ?
P5 Ru2 P4 89.58(6) . . ?
N8 Ru2 P4 156.73(13) . . ?
N8 Ru2 P6 106.17(13) . . ?
N8 Ru2 P5 95.57(13) . . ?
N8 Ru2 N5 73.74(18) . . ?
N5 Ru2 P4 92.12(13) . . ?
N5 Ru2 P6 113.10(13) . . ?
N5 Ru2 P5 154.63(13) . . ?
C32 P2 Ru1 123.7(2) . . ?
C31 P2 Ru1 122.9(2) . . ?
C31 P2 C32 96.9(3) . . ?
C31 P2 C33 98.1(3) . . ?
C33 P2 Ru1 110.6(2) . . ?
C33 P2 C32 99.6(3) . . ?
C28 P1 Ru1 122.0(2) . . ?
C29 P1 Ru1 112.8(2) . . ?
C29 P1 C28 100.9(3) . . ?
C30 P1 Ru1 122.5(2) . . ?
C30 P1 C28 96.0(3) . . ?
C30 P1 C29 98.2(4) . . ?
C64 P4 Ru2 122.0(2) . . ?
C64 P4 C66 96.8(3) . . ?
C66 P4 Ru2 124.7(2) . . ?
C65 P4 Ru2 109.9(2) . . ?
C65 P4 C64 99.3(4) . . ?
C65 P4 C66 99.5(3) . . ?
C34 P3 Ru1 110.4(2) . . ?
C36 P3 Ru1 123.4(3) . . ?
C36 P3 C34 99.7(4) . . ?
C36 P3 C35 97.7(4) . . ?
C35 P3 Ru1 121.8(3) . . ?
C35 P3 C34 99.5(3) . . ?
C70 P6 Ru2 110.9(2) . . ?
C72 P6 Ru2 121.8(3) . . ?
C72 P6 C70 99.4(3) . . ?
C72 P6 C71 98.2(4) . . ?
C71 P6 Ru2 123.0(2) . . ?
C71 P6 C70 99.1(4) . . ?
C67 P5 Ru2 121.7(2) . . ?
C67 P5 C68 96.5(3) . . ?
C67 P5 C69 98.7(4) . . ?
C68 P5 Ru2 123.5(2) . . ?
C69 P5 Ru2 111.7(3) . . ?
C69 P5 C68 100.2(3) . . ?
O2 Si3 C81 109.7(4) . . ?
O2 Si3 C80 109.1(5) . . ?
O2 Si3 C79 106.6(5) . . ?
C81 Si3 C80 109.0(6) . . ?
C81 Si3 C79 111.0(6) . . ?
C79 Si3 C80 111.3(7) . . ?
O3B Si4 C84 115.5(7) . . ?
O3B Si4 C82 103.6(7) . . ?
O3B Si4 C83 111.0(8) . . ?
C82 Si4 C84 103.6(6) . . ?
C82 Si4 C83 113.6(6) . . ?
O3A Si4 C84 96.4(7) . . ?
O3A Si4 C82 117.0(8) . . ?
O3A Si4 C83 114.5(8) . . ?
C83 Si4 C84 109.3(6) . . ?
N6 N7 N8 116.1(4) . . ?
N7 N8 Ru2 117.0(4) . . ?
N7 N8 C52 106.4(4) . . ?
C52 N8 Ru2 136.5(3) . . ?
N7 N6 N5 116.1(4) . . ?
N2 N1 Ru1 117.1(4) . . ?
N2 N1 C1 106.7(4) . . ?
C1 N1 Ru1 135.9(3) . . ?
N3 N4 Ru1 116.9(4) . . ?
N3 N4 C16 107.7(4) . . ?
C16 N4 Ru1 135.4(3) . . ?
N2 N3 N4 115.8(4) . . ?
C38 C37 N5 120.9(5) . . ?
C38 C37 C42 119.6(6) . . ?
C42 C37 N5 119.3(5) . . ?
N6 N5 Ru2 116.5(3) . . ?
N6 N5 C37 106.1(4) . . ?
C37 N5 Ru2 137.4(3) . . ?
C52 C57 C61 119.3(6) . . ?
C56 C57 C52 119.4(6) . . ?
C56 C57 C61 121.2(6) . . ?
N3 N2 N1 115.6(4) . . ?
C16 C21 C25 120.3(6) . . ?
C16 C21 C20 118.9(8) . . ?
C20 C21 C25 120.8(8) . . ?
C37 C38 C43 120.9(5) . . ?
C39 C38 C37 119.5(6) . . ?
C39 C38 C43 119.5(6) . . ?
C1 C2 C7 121.5(5) . . ?
C3 C2 C7 120.2(6) . . ?
C3 C2 C1 118.3(6) . . ?
C37 C42 C49 122.4(6) . . ?
C41 C42 C37 118.0(6) . . ?
C41 C42 C49 119.4(6) . . ?
C57 C52 N8 121.6(5) . . ?
C57 C52 C53 120.1(6) . . ?
C53 C52 N8 118.3(6) . . ?
C57 C61 C63 113.3(6) . . ?
C62 C61 C57 111.1(5) . . ?
C62 C61 C63 109.1(6) . . ?
C6 C13 C15 114.1(6) . . ?
C6 C13 C14 109.5(6) . . ?
C14 C13 C15 108.1(5) . . ?
C53 C58 C60 115.0(6) . . ?
C53 C58 C59 110.6(6) . . ?
C59 C58 C60 108.5(6) . . ?
C21 C25 C26 111.3(6) . . ?
C21 C25 C27 115.3(7) . . ?
C26 C25 C27 109.1(7) . . ?
C2 C7 C8 109.9(5) . . ?
C2 C7 C9 115.9(6) . . ?
C9 C7 C8 109.9(5) . . ?
C1 C6 C13 121.8(6) . . ?
C5 C6 C13 119.6(6) . . ?
C5 C6 C1 118.4(6) . . ?
C2 C1 N1 120.6(5) . . ?
C6 C1 N1 119.4(5) . . ?
C6 C1 C2 120.0(6) . . ?
C21 C16 N4 122.5(6) . . ?
C21 C16 C17 120.5(7) . . ?
C17 C16 N4 117.0(7) . . ?
C40 C41 C42 123.3(7) . . ?
C38 C43 C44 109.6(5) . . ?
C38 C43 C45 114.7(6) . . ?
C44 C43 C45 110.0(5) . . ?
C55 C56 C57 121.0(7) . . ?
C38 C39 C40 121.8(7) . . ?
C17 C22 C24 114.7(8) . . ?
C17 C22 C23 111.0(7) . . ?
C23 C22 C24 108.0(7) . . ?
C42 C49 C51 113.8(6) . . ?
C42 C49 C50 109.9(5) . . ?
C50 C49 C51 107.5(5) . . ?
C16 C17 C22 122.5(7) . . ?
C18 C17 C16 117.5(9) . . ?
C18 C17 C22 119.9(8) . . ?
C19 C20 C21 120.7(10) . . ?
C41 C40 C39 117.9(7) . . ?
C41 C40 C46 123.4(8) . . ?
C39 C40 C46 118.6(8) . . ?
C52 C53 C58 122.4(6) . . ?
C54 C53 C52 118.2(7) . . ?
C54 C53 C58 119.3(6) . . ?
Si3 O2 Si3 180.00(19) . 2_765 ?
C4 C3 C2 121.8(7) . . ?
C56 C55 C54 119.7(7) . . ?
C18 C19 C20 120.3(9) . . ?
C19 C18 C17 121.9(9) . . ?
C4 C5 C6 122.6(7) . . ?
C53 C54 C55 121.4(7) . . ?
C3 C4 C10 119.2(8) . . ?
C5 C4 C3 118.7(7) . . ?
C5 C4 C10 122.0(8) . . ?
C47 C46 C40 107.8(8) . . ?
C48 C46 C40 115.9(9) . . ?
C48 C46 C47 116.1(10) . . ?
O3B Si5B C85 122.7(9) . . ?
O3B Si5B C86 107.1(8) . . ?
O3B Si5B C87B 111.1(10) . . ?
C85 Si5B C86 93.9(7) . . ?
C87B Si5B C85 110.6(10) . . ?
C87B Si5B C86 109.4(9) . . ?
Si4 O3B Si5B 140.9(11) . . ?
C4 C10 C11B 101.0(11) . . ?
C4 C10 C12A 105.9(10) . . ?
C12B C10 C4 115.6(11) . . ?
C11A C10 C4 117.8(13) . . ?
C11A C10 C12B 85.7(14) . . ?
C11B C10 C12A 136.7(14) . . ?
C85 Si5A C87A 121.9(9) . . ?
C86 Si5A C85 116.6(9) . . ?
C86 Si5A C87A 101.2(9) . . ?
C86 Si5A O3A 112.5(9) . . ?
O3A Si5A C85 102.2(8) . . ?
O3A Si5A C87A 101.8(8) . . ?
Si4 O3A Si5A 163.6(13) . . ?
O1 Si1 C75 108.5(5) . . ?
O1 Si1 C74 106.9(5) . . ?
O1 Si1 C73 110.8(6) . . ?
C74 Si1 C75 109.8(5) . . ?
C73 Si1 C75 109.6(6) . . ?
C73 Si1 C74 111.1(6) . . ?
O1 Si2A C76 108.7(6) . . ?
O1 Si2A C77A 113.9(9) . . ?
O1 Si2A C78A 110.2(8) . . ?
C76 Si2A C77A 109.8(9) . . ?
C76 Si2A C78A 114.1(9) . . ?
C77A Si2A C78A 99.9(11) . . ?
Si1 O1 Si2A 142.7(7) . . ?
Si1 O1 Si2B 166.1(7) . . ?
O1 Si2B C76 113.0(7) . . ?
O1 Si2B C78B 111.4(8) . . ?
O1 Si2B C77B 100.0(9) . . ?
C76 Si2B C77B 106.4(9) . . ?
C78B Si2B C76 110.5(9) . . ?
C78B Si2B C77B 115.1(12) . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_submission_special_instructions 'No special instructions were received'
