# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_compound_3
_database_code_depnum_ccdc_archive 'CCDC 2302590'
loop_
_audit_author_name
_audit_author_address
'Rani Gourkhede'
;IIT Bombay
India
;
_audit_update_record             
;
2024-05-24 deposited with the CCDC.	2024-05-29 downloaded from the CCDC.
;
_audit_creation_date             2024-05-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C58 H48 Cl N O P2 Ru, 0.9(C H2 Cl2), 1.6(C4 H10 O)'
_chemical_formula_sum            'C65.30 H65.80 Cl2.80 N O2.60 P2 Ru'
_chemical_formula_weight         1168.46
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.1607(2)
_cell_length_b                   13.4638(3)
_cell_length_c                   18.5572(3)
_cell_angle_alpha                74.144(2)
_cell_angle_beta                 70.026(2)
_cell_angle_gamma                67.700(2)
_cell_volume                     2820.02(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    50198
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      31.6410
_cell_measurement_theta_min      1.8490
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.514
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71572
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1214
_exptl_crystal_size_max          0.089
_exptl_crystal_size_mid          0.078
_exptl_crystal_size_min          0.045
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0632
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            165754
_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         30.000
_diffrn_reflns_theta_min         1.821
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ    -10.27 349.73   0.50    4.00  81.02  -9.84  31.50    --   720
  2  ω    -65.46   0.04   0.50    4.00    --  -19.34  94.56 145.16  131
  3  ω    -60.89   0.11   0.50    4.00    --  -14.77  94.56 -34.84  122
  4  ω   -100.81  15.69   0.50    4.00    --   -9.84 -59.25 -51.92  233
  5  ω    -65.46   0.04   0.50    4.00    --  -19.34  94.56  73.16  131
  6  φ   -349.73  10.27   0.50    4.00   6.61  -9.84 -31.50    --   720
  7  ω    -65.46   0.04   0.50    4.00    --  -19.34  94.56   1.16  131
  8  ω   -100.81  15.69   0.50    4.00    --   -9.84 -59.25 164.08  233
  9  φ   -339.92  20.08   0.50    4.00  15.81  -9.84 -59.25    --   720
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14557
_reflns_number_total             16437
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.547
_refine_diff_density_min         -0.997
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     696
_refine_ls_number_reflns         16437
_refine_ls_number_restraints     80
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0363
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0385P)²+2.6962P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0865
_refine_ls_wR_factor_ref         0.0918
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O5-C1C
 1.41 with sigma of 0.02
 O2-C1F
 1.41 with sigma of 0.02
 O2-C1G
 1.42 with sigma of 0.02
 O5-C1D
 1.42 with sigma of 0.02
 C1B-C1C
 1.48 with sigma of 0.02
 C1A-C1F
 1.48 with sigma of 0.02
 C1D-C1E
 1.5 with sigma of 0.02
 C1G-C1H
 1.5 with sigma of 0.02
 O3-C1J
 1.41 with sigma of 0.02
 O3-C1K
 1.42 with sigma of 0.02
 C1I-C1J
 1.48 with sigma of 0.02
 C1K-C1L
 1.5 with sigma of 0.02
 O5-C1B = O5-C1E
 2.37 with sigma of 0.04
 O2-C1A = O2-C1H
 2.37 with sigma of 0.04
 O3-C1I = O3-C1L
 2.37 with sigma of 0.04
 C1A-C1F \\sim C1G-C1H
 with sigma of 0.02
 C1B-C1C \\sim C1D-C1E
 with sigma of 0.02
 O2-C1F \\sim O2-C1G
 with sigma of 0.02
 O5-C1C \\sim O5-C1D
 with sigma of 0.02
 C1A-O2 \\sim O2-C1H
 with sigma of 0.04
 C1B-O5 \\sim O5-C1E
 with sigma of 0.04
 C1I-C1J \\sim C1K-C1L
 with sigma of 0.02
 O3-C1J \\sim O3-C1K
 with sigma of 0.02
 C1I-O3 \\sim O3-C1L
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
O2 \\sim C1A \\sim C1F \\sim C1G \\sim C1H: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
O5 \\sim C1B \\sim C1C \\sim C1D \\sim C1E: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
C1C \\sim O5 \\sim C1D \\sim C1B \\sim C1E: within 2A with sigma of 0.001 and
sigma for terminal atoms of 0.002 within 2A
O3 \\sim C1I \\sim C1J \\sim C1K \\sim C1L: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
O2 \\sim C1F \\sim C1G \\sim C1A \\sim C1H: within 2A with sigma of 0.005 and
sigma for terminal atoms of 0.01 within 2A
C1G \\sim O2 \\sim C1F \\sim C1A \\sim C1H: within 2A with sigma of 0.001 and
sigma for terminal atoms of 0.002 within 2A
: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Rigid body (RIGU) restrains
 O2, C1A, C1F, C1G, C1H
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O5, C1B, C1C, C1D, C1E
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O3, C1I, C1J, C1K, C1L
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: Cl2(0.9) Cl3(0.9) C59(0.9) H59a(0.9) H59b(0.9) O5(0.1) C1B(0.1)
 H1Ba(0.1) H1Bb(0.1) H1Bc(0.1) C1C(0.1) H1Ca(0.1) H1Cb(0.1) C1D(0.1) H1Da(0.1)
 H1Db(0.1) C1E(0.1) H1Ea(0.1) H1Eb(0.1) H1Ec(0.1) O2(0.5) C1A(0.5) H1Aa(0.5)
 H1Ab(0.5) H1Ac(0.5) C1F(0.5) H1Fa(0.5) H1Fb(0.5) C1G(0.5) H1Ga(0.5) H1Gb(0.5)
 C1H(0.5) H1Ha(0.5) H1Hb(0.5) H1Hc(0.5)
6.a Ternary CH refined with riding coordinates:
 C8(H8), C21(H21), C46(H46)
6.b Secondary CH2 refined with riding coordinates:
 C59(H59a,H59b), C1C(H1Ca,H1Cb), C1D(H1Da,H1Db), C1F(H1Fa,H1Fb), C1G(H1Ga,
 H1Gb), C1J(H1Ja,H1Jb), C1K(H1Ka,H1Kb)
6.c Aromatic/amide H refined with riding coordinates:
 C27(H27), C32(H32), C3(H3), C33(H33), C16(H16), C17(H17), C31(H31), C29(H29),
 C5(H5), C25(H25), C26(H26), C18(H18), C23(H23), C20(H20), C30(H30), C45(H45),
 C35(H35), C14(H14), C24(H24), C10(H10), C44(H44), C48(H48), C19(H19), C36(H36),
  C41(H41), C52(H52), C58(H58), C50(H50), C39(H39), C13(H13), C43(H43),
 C49(H49), C42(H42), C11(H11), C54(H54), C38(H38), C37(H37), C12(H12), C51(H51),
  C57(H57), C56(H56), C55(H55)
6.d Idealised Me refined as rotating group:
 C7(H7a,H7b,H7c), C1B(H1Ba,H1Bb,H1Bc), C1E(H1Ea,H1Eb,H1Ec), C1A(H1Aa,H1Ab,
 H1Ac), C1H(H1Ha,H1Hb,H1Hc), C1I(H1Ia,H1Ib,H1Ic), C1L(H1La,H1Lb,H1Lc)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.45665(2) 0.35420(2) 0.15295(2) 0.01541(4) Uani 1 1 d . . . . .
Cl1 Cl 0.27926(3) 0.50569(3) 0.15410(2) 0.02324(8) Uani 1 1 d . . . . .
P1 P 0.47367(4) 0.39190(3) 0.29074(2) 0.01734(8) Uani 1 1 d . . . . .
P2 P 0.38399(4) 0.18976(4) 0.32641(2) 0.01925(8) Uani 1 1 d . . . . .
Cl2 Cl -0.09224(8) 0.53555(8) 0.18036(6) 0.0601(2) Uani 0.9 1 d . . P A 1
Cl3 Cl -0.03504(10) 0.52017(8) 0.32194(5) 0.0630(2) Uani 0.9 1 d . . P A 1
O1 O 0.49139(11) 0.09627(10) 0.31386(7) 0.0248(3) Uani 1 1 d . . . . .
N1 N 0.50420(12) 0.45147(11) 0.20164(8) 0.0177(3) Uani 1 1 d . . . . .
C22 C 0.83729(14) 0.25556(14) 0.07431(10) 0.0203(3) Uani 1 1 d . . . . .
C28 C 0.62984(14) 0.29171(13) 0.09661(9) 0.0174(3) Uani 1 1 d . . . . .
C27 C 0.91854(16) 0.19565(16) 0.11518(11) 0.0271(4) Uani 1 1 d . . . . .
H27 H 0.900384 0.197918 0.168969 0.033 Uiso 1 1 calc R U . . .
C32 C 0.49468(15) 0.18877(14) 0.13417(10) 0.0204(3) Uani 1 1 d . . . . .
H32 H 0.468304 0.130120 0.165630 0.025 Uiso 1 1 calc R U . . .
C3 C 0.65129(16) 0.66052(14) 0.10067(10) 0.0236(3) Uani 1 1 d . . . . .
H3 H 0.637916 0.735699 0.098169 0.028 Uiso 1 1 calc R U . . .
C33 C 0.59202(14) 0.20251(13) 0.14276(9) 0.0193(3) Uani 1 1 d . . . . .
H33 H 0.631338 0.152377 0.179090 0.023 Uiso 1 1 calc R U . . .
C15 C 0.40974(15) 0.79025(14) 0.15166(10) 0.0212(3) Uani 1 1 d . . . . .
C6 C 0.69283(14) 0.43963(13) 0.11028(9) 0.0188(3) Uani 1 1 d . . . . .
C16 C 0.33751(15) 0.79352(15) 0.11043(10) 0.0239(3) Uani 1 1 d . . . . .
H16 H 0.315877 0.731224 0.116824 0.029 Uiso 1 1 calc R U . . .
C1 C 0.58934(14) 0.50120(13) 0.15707(9) 0.0178(3) Uani 1 1 d . . . . .
C17 C 0.29657(17) 0.88705(16) 0.05993(12) 0.0292(4) Uani 1 1 d . . . . .
H17 H 0.247079 0.888332 0.032285 0.035 Uiso 1 1 calc R U . . .
C47 C 0.27559(15) 0.17128(14) 0.29655(10) 0.0217(3) Uani 1 1 d . . . . .
C31 C 0.43746(15) 0.26176(14) 0.07925(10) 0.0223(3) Uani 1 1 d . . . . .
H31 H 0.370232 0.254968 0.075528 0.027 Uiso 1 1 calc R U . . .
C2 C 0.56959(15) 0.61306(14) 0.15246(9) 0.0195(3) Uani 1 1 d . . . . .
C29 C 0.57836(14) 0.35947(14) 0.03546(9) 0.0189(3) Uani 1 1 d . . . . .
H29 H 0.609760 0.412729 -0.000272 0.023 Uiso 1 1 calc R U . . .
C9 C 0.47574(18) 0.70234(14) 0.27419(10) 0.0263(4) Uani 1 1 d . . . . .
C8 C 0.46087(15) 0.68311(14) 0.20139(10) 0.0212(3) Uani 1 1 d . . . . .
H8 H 0.404527 0.642415 0.219617 0.025 Uiso 1 1 calc R U . . .
C5 C 0.77050(15) 0.49105(15) 0.05923(10) 0.0231(3) Uani 1 1 d . . . . .
H5 H 0.838875 0.449391 0.027750 0.028 Uiso 1 1 calc R U . . .
C21 C 0.71826(14) 0.31727(13) 0.11761(9) 0.0185(3) Uani 1 1 d . . . . .
H21 H 0.711191 0.286696 0.173989 0.022 Uiso 1 1 calc R U . . .
C25 C 1.05274(16) 0.12854(17) 0.00021(12) 0.0322(4) Uani 1 1 d . . . . .
H25 H 1.125332 0.083928 -0.024775 0.039 Uiso 1 1 calc R U . . .
C26 C 1.02588(16) 0.13255(18) 0.07843(12) 0.0325(4) Uani 1 1 d . . . . .
H26 H 1.080699 0.092234 0.106977 0.039 Uiso 1 1 calc R U . . .
C46 C 0.39150(14) 0.32185(13) 0.27813(9) 0.0185(3) Uani 1 1 d . . . . .
H46 H 0.311058 0.371489 0.289879 0.022 Uiso 1 1 calc R U . . .
C18 C 0.32799(17) 0.97845(16) 0.04991(12) 0.0302(4) Uani 1 1 d . . . . .
H18 H 0.301651 1.041725 0.014545 0.036 Uiso 1 1 calc R U . . .
C4 C 0.75065(16) 0.60220(15) 0.05304(11) 0.0252(3) Uani 1 1 d . . . . .
C40 C 0.38212(16) 0.47741(14) 0.36368(10) 0.0225(3) Uani 1 1 d . . . . .
C23 C 0.86644(16) 0.25312(17) -0.00494(11) 0.0277(4) Uani 1 1 d . . . . .
H23 H 0.812673 0.295092 -0.034041 0.033 Uiso 1 1 calc R U . . .
C20 C 0.43786(18) 0.88389(16) 0.14285(12) 0.0298(4) Uani 1 1 d . . . . .
H20 H 0.484690 0.884042 0.172030 0.036 Uiso 1 1 calc R U . . .
C30 C 0.48151(15) 0.34605(14) 0.02922(9) 0.0205(3) Uani 1 1 d . . . . .
H30 H 0.444403 0.393804 -0.008941 0.025 Uiso 1 1 calc R U . . .
C34 C 0.60063(15) 0.31530(14) 0.32414(9) 0.0207(3) Uani 1 1 d . . . . .
C53 C 0.32301(17) 0.19778(16) 0.42920(10) 0.0257(4) Uani 1 1 d . . . . .
C45 C 0.27375(17) 0.54336(15) 0.35487(11) 0.0270(4) Uani 1 1 d . . . . .
H45 H 0.255121 0.551177 0.308039 0.032 Uiso 1 1 calc R U . . .
C35 C 0.67346(17) 0.37448(16) 0.31411(11) 0.0285(4) Uani 1 1 d . . . . .
H35 H 0.653661 0.449475 0.292037 0.034 Uiso 1 1 calc R U . . .
C14 C 0.3787(2) 0.75184(16) 0.32896(12) 0.0349(4) Uani 1 1 d . . . . .
H14 H 0.305797 0.771418 0.320513 0.042 Uiso 1 1 calc R U . . .
C24 C 0.97352(17) 0.18975(19) -0.04163(12) 0.0331(4) Uani 1 1 d . . . . .
H24 H 0.992565 0.188347 -0.095627 0.040 Uiso 1 1 calc R U . . .
C10 C 0.5817(2) 0.67398(17) 0.28798(12) 0.0324(4) Uani 1 1 d . . . . .
H10 H 0.648938 0.640371 0.251414 0.039 Uiso 1 1 calc R U . . .
C44 C 0.1936(2) 0.59727(18) 0.41476(12) 0.0357(4) Uani 1 1 d . . . . .
H44 H 0.119689 0.640623 0.409233 0.043 Uiso 1 1 calc R U . . .
C48 C 0.18976(18) 0.25533(17) 0.26869(14) 0.0352(4) Uani 1 1 d . . . . .
H48 H 0.186249 0.328784 0.262931 0.042 Uiso 1 1 calc R U . . .
C19 C 0.39798(19) 0.97672(16) 0.09183(12) 0.0324(4) Uani 1 1 d . . . . .
H19 H 0.418836 1.039414 0.085655 0.039 Uiso 1 1 calc R U . . .
C36 C 0.77438(18) 0.32418(19) 0.33622(12) 0.0337(4) Uani 1 1 d . . . . .
H36 H 0.823699 0.364606 0.328786 0.040 Uiso 1 1 calc R U . . .
C41 C 0.40948(18) 0.46920(16) 0.43192(10) 0.0282(4) Uani 1 1 d . . . . .
H41 H 0.482961 0.425423 0.438137 0.034 Uiso 1 1 calc R U . . .
C52 C 0.28103(19) 0.06443(18) 0.30256(15) 0.0395(5) Uani 1 1 d . . . . .
H52 H 0.340554 0.006225 0.320086 0.047 Uiso 1 1 calc R U . . .
C58 C 0.2332(2) 0.28763(18) 0.45533(12) 0.0362(5) Uani 1 1 d . . . . .
H58 H 0.200636 0.345733 0.419087 0.043 Uiso 1 1 calc R U . . .
C50 C 0.11323(19) 0.1259(2) 0.25724(14) 0.0391(5) Uani 1 1 d . . . . .
H50 H 0.056880 0.110391 0.245057 0.047 Uiso 1 1 calc R U . . .
C39 C 0.63068(18) 0.20595(17) 0.35656(13) 0.0326(4) Uani 1 1 d . . . . .
H39 H 0.582575 0.164588 0.363238 0.039 Uiso 1 1 calc R U . . .
C13 C 0.3868(3) 0.77304(19) 0.39575(13) 0.0455(6) Uani 1 1 d . . . . .
H13 H 0.319878 0.806972 0.432402 0.055 Uiso 1 1 calc R U . . .
C43 C 0.2215(2) 0.58791(19) 0.48275(12) 0.0401(5) Uani 1 1 d . . . . .
H43 H 0.166466 0.624669 0.523632 0.048 Uiso 1 1 calc R U . . .
C7 C 0.83545(19) 0.65615(18) -0.00446(14) 0.0376(5) Uani 1 1 d . . . . .
H7A H 0.799213 0.735264 -0.012186 0.056 Uiso 1 1 calc R U . . .
H7B H 0.860822 0.630338 -0.054181 0.056 Uiso 1 1 calc R U . . .
H7C H 0.901243 0.637781 0.015764 0.056 Uiso 1 1 calc R U . . .
C49 C 0.1087(2) 0.23192(19) 0.24917(15) 0.0402(5) Uani 1 1 d . . . . .
H49 H 0.050170 0.289588 0.230215 0.048 Uiso 1 1 calc R U . . .
C42 C 0.3290(2) 0.52519(18) 0.49084(11) 0.0364(5) Uani 1 1 d . . . . .
H42 H 0.348200 0.520218 0.536903 0.044 Uiso 1 1 calc R U . . .
C11 C 0.5894(3) 0.6948(2) 0.35549(14) 0.0439(6) Uani 1 1 d . . . . .
H11 H 0.661871 0.674429 0.364707 0.053 Uiso 1 1 calc R U . . .
C54 C 0.36894(19) 0.11223(19) 0.48298(11) 0.0333(4) Uani 1 1 d . . . . .
H54 H 0.429347 0.050137 0.465615 0.040 Uiso 1 1 calc R U . . .
C38 C 0.7316(2) 0.15676(19) 0.37936(16) 0.0424(5) Uani 1 1 d . . . . .
H38 H 0.751312 0.082085 0.402251 0.051 Uiso 1 1 calc R U . . .
C37 C 0.80306(18) 0.21546(19) 0.36899(14) 0.0373(5) Uani 1 1 d . . . . .
H37 H 0.871879 0.181122 0.384381 0.045 Uiso 1 1 calc R U . . .
C12 C 0.4927(3) 0.7446(2) 0.40876(13) 0.0494(7) Uani 1 1 d . . . . .
H12 H 0.498627 0.759347 0.454133 0.059 Uiso 1 1 calc R U . . .
C51 C 0.1996(2) 0.0423(2) 0.28300(19) 0.0522(7) Uani 1 1 d . . . . .
H51 H 0.203604 -0.031041 0.287475 0.063 Uiso 1 1 calc R U . . .
C57 C 0.1909(2) 0.2924(2) 0.53449(13) 0.0456(6) Uani 1 1 d . . . . .
H57 H 0.130020 0.353888 0.552263 0.055 Uiso 1 1 calc R U . . .
C56 C 0.2380(2) 0.2071(2) 0.58743(12) 0.0462(6) Uani 1 1 d . . . . .
H56 H 0.208981 0.210458 0.641438 0.055 Uiso 1 1 calc R U . . .
C55 C 0.3264(2) 0.1176(2) 0.56219(12) 0.0446(6) Uani 1 1 d . . . . .
H55 H 0.358393 0.059570 0.598703 0.053 Uiso 1 1 calc R U . . .
C59 C -0.0217(2) 0.5817(2) 0.22332(16) 0.0415(6) Uani 0.9 1 d . . P A 1
H59A H -0.054572 0.661715 0.219859 0.050 Uiso 0.9 1 calc R U P A 1
H59B H 0.059969 0.564184 0.194638 0.050 Uiso 0.9 1 calc R U P A 1
O5 O -0.075(2) 0.508(2) 0.2784(12) 0.080(4) Uiso 0.1 1 d D U P B 2
C1B C -0.012(3) 0.522(3) 0.1445(17) 0.079(5) Uiso 0.1 1 d D U P B 2
H1BA H 0.059185 0.512266 0.154998 0.119 Uiso 0.1 1 calc R U P B 2
H1BB H -0.019499 0.574017 0.096553 0.119 Uiso 0.1 1 calc R U P B 2
H1BC H -0.012433 0.451692 0.138600 0.119 Uiso 0.1 1 calc R U P B 2
C1C C -0.110(3) 0.564(3) 0.2106(16) 0.080(5) Uiso 0.1 1 d D U P B 2
H1CA H -0.128538 0.643019 0.206334 0.096 Uiso 0.1 1 calc R U P B 2
H1CB H -0.178746 0.548754 0.211161 0.096 Uiso 0.1 1 calc R U P B 2
C1D C -0.008(5) 0.544(4) 0.306(2) 0.080(5) Uiso 0.1 1 d D U P B 2
H1DA H -0.045988 0.621173 0.313552 0.096 Uiso 0.1 1 calc R U P B 2
H1DB H 0.068595 0.535786 0.270358 0.096 Uiso 0.1 1 calc R U P B 2
C1E C -0.002(3) 0.470(3) 0.3830(18) 0.081(5) Uiso 0.1 1 d D U P B 2
H1EA H 0.034541 0.494277 0.409752 0.121 Uiso 0.1 1 calc R U P B 2
H1EB H 0.041600 0.395621 0.373942 0.121 Uiso 0.1 1 calc R U P B 2
H1EC H -0.079764 0.473145 0.415108 0.121 Uiso 0.1 1 calc R U P B 2
O2 O 0.9505(5) 0.0278(5) 0.4984(4) 0.0978(12) Uiso 0.5 1 d D U P C -1
C1A C 0.9843(8) -0.1255(7) 0.4522(5) 0.0865(17) Uiso 0.5 1 d D U P C -1
H1AA H 0.966763 -0.079804 0.404173 0.130 Uiso 0.5 1 calc R U P C -1
H1AB H 0.958895 -0.189261 0.464108 0.130 Uiso 0.5 1 calc R U P C -1
H1AC H 1.066652 -0.149428 0.445648 0.130 Uiso 0.5 1 calc R U P C -1
C1F C 0.9255(8) -0.0632(7) 0.5159(5) 0.0914(13) Uiso 0.5 1 d D U P C -1
H1FA H 0.842139 -0.046073 0.526509 0.110 Uiso 0.5 1 calc R U P C -1
H1FB H 0.948153 -0.107161 0.563486 0.110 Uiso 0.5 1 calc R U P C -1
C1G C 1.0014(9) 0.0544(8) 0.5336(6) 0.0999(14) Uiso 0.5 1 d D U P C -1
H1GA H 1.071561 -0.007216 0.537854 0.120 Uiso 0.5 1 calc R U P C -1
H1GB H 0.952054 0.060563 0.587151 0.120 Uiso 0.5 1 calc R U P C -1
C1H C 1.0340(8) 0.1516(7) 0.5037(6) 0.0882(18) Uiso 0.5 1 d D U P C -1
H1HA H 1.051750 0.165384 0.446824 0.132 Uiso 0.5 1 calc R U P C -1
H1HB H 1.101414 0.142137 0.519512 0.132 Uiso 0.5 1 calc R U P C -1
H1HC H 0.971153 0.213436 0.524401 0.132 Uiso 0.5 1 calc R U P C -1
O3 O 0.88757(12) -0.14298(12) 0.22527(8) 0.0314(3) Uani 1 1 d D U . . .
C1I C 1.0615(2) -0.2025(3) 0.26003(18) 0.0562(7) Uani 1 1 d D U . . .
H1IA H 1.099213 -0.247089 0.218685 0.084 Uiso 1 1 calc R U . . .
H1IB H 1.029674 -0.245957 0.308185 0.084 Uiso 1 1 calc R U . . .
H1IC H 1.117070 -0.177791 0.268385 0.084 Uiso 1 1 calc R U . . .
C1J C 0.9674(2) -0.1057(2) 0.23682(17) 0.0491(6) Uani 1 1 d D U . . .
H1JA H 0.929361 -0.059786 0.278075 0.059 Uiso 1 1 calc R U . . .
H1JB H 0.998884 -0.061222 0.188277 0.059 Uiso 1 1 calc R U . . .
C1K C 0.7950(2) -0.05561(18) 0.20233(13) 0.0370(5) Uani 1 1 d D U . . .
H1KA H 0.824148 -0.011423 0.152766 0.044 Uiso 1 1 calc R U . . .
H1KB H 0.754739 -0.007931 0.242426 0.044 Uiso 1 1 calc R U . . .
C1L C 0.7147(2) -0.1024(2) 0.19252(16) 0.0450(5) Uani 1 1 d D U . . .
H1LA H 0.756780 -0.155109 0.156674 0.068 Uiso 1 1 calc R U . . .
H1LB H 0.655225 -0.043802 0.171403 0.068 Uiso 1 1 calc R U . . .
H1LC H 0.679491 -0.138967 0.243075 0.068 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 Cl1 2.4468(4) . y
Ru1 N1 2.1396(13) . y
Ru1 C28 2.0961(16) . y
Ru1 C32 2.1891(16) . y
Ru1 C33 2.1449(16) . y
Ru1 C31 2.2109(16) . y
Ru1 C29 2.2226(16) . y
Ru1 C46 2.1659(15) . y
Ru1 C30 2.2335(16) . y
P1 N1 1.6138(14) . ?
P1 C46 1.7836(16) . ?
P1 C40 1.8149(17) . ?
P1 C34 1.8139(18) . ?
P2 O1 1.4905(14) . ?
P2 C47 1.8136(18) . ?
P2 C46 1.7825(17) . ?
P2 C53 1.8152(18) . ?
Cl2 C59 1.760(3) . ?
Cl3 C59 1.769(3) . ?
N1 C1 1.422(2) . ?
C22 C27 1.391(2) . ?
C22 C21 1.519(2) . ?
C22 C23 1.394(2) . ?
C28 C33 1.423(2) . ?
C28 C29 1.439(2) . ?
C28 C21 1.520(2) . ?
C27 H27 0.9500 . ?
C27 C26 1.389(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.427(2) . ?
C32 C31 1.410(2) . ?
C3 H3 0.9500 . ?
C3 C2 1.403(2) . ?
C3 C4 1.385(3) . ?
C33 H33 0.9500 . ?
C15 C16 1.392(2) . ?
C15 C8 1.532(2) . ?
C15 C20 1.398(2) . ?
C6 C1 1.423(2) . ?
C6 C5 1.392(2) . ?
C6 C21 1.528(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.393(3) . ?
C1 C2 1.411(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.389(3) . ?
C47 C48 1.390(3) . ?
C47 C52 1.388(3) . ?
C31 H31 0.9500 . ?
C31 C30 1.429(2) . ?
C2 C8 1.522(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.399(2) . ?
C9 C8 1.530(2) . ?
C9 C14 1.395(3) . ?
C9 C10 1.393(3) . ?
C8 H8 1.0000 . ?
C5 H5 0.9500 . ?
C5 C4 1.397(3) . ?
C21 H21 1.0000 . ?
C25 H25 0.9500 . ?
C25 C26 1.383(3) . ?
C25 C24 1.386(3) . ?
C26 H26 0.9500 . ?
C46 H46 1.0000 . ?
C18 H18 0.9500 . ?
C18 C19 1.385(3) . ?
C4 C7 1.513(3) . ?
C40 C45 1.403(3) . ?
C40 C41 1.397(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.388(3) . ?
C20 H20 0.9500 . ?
C20 C19 1.389(3) . ?
C30 H30 0.9500 . ?
C34 C35 1.402(2) . ?
C34 C39 1.387(3) . ?
C53 C58 1.393(3) . ?
C53 C54 1.394(3) . ?
C45 H45 0.9500 . ?
C45 C44 1.390(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.389(3) . ?
C14 H14 0.9500 . ?
C14 C13 1.392(3) . ?
C24 H24 0.9500 . ?
C10 H10 0.9500 . ?
C10 C11 1.399(3) . ?
C44 H44 0.9500 . ?
C44 C43 1.391(3) . ?
C48 H48 0.9500 . ?
C48 C49 1.396(3) . ?
C19 H19 0.9500 . ?
C36 H36 0.9500 . ?
C36 C37 1.381(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.392(3) . ?
C52 H52 0.9500 . ?
C52 C51 1.392(3) . ?
C58 H58 0.9500 . ?
C58 C57 1.392(3) . ?
C50 H50 0.9500 . ?
C50 C49 1.374(3) . ?
C50 C51 1.376(4) . ?
C39 H39 0.9500 . ?
C39 C38 1.394(3) . ?
C13 H13 0.9500 . ?
C13 C12 1.386(4) . ?
C43 H43 0.9500 . ?
C43 C42 1.381(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C49 H49 0.9500 . ?
C42 H42 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.379(4) . ?
C54 H54 0.9500 . ?
C54 C55 1.394(3) . ?
C38 H38 0.9500 . ?
C38 C37 1.380(3) . ?
C37 H37 0.9500 . ?
C12 H12 0.9500 . ?
C51 H51 0.9500 . ?
C57 H57 0.9500 . ?
C57 C56 1.388(4) . ?
C56 H56 0.9500 . ?
C56 C55 1.378(4) . ?
C55 H55 0.9500 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
O5 C1C 1.406(16) . ?
O5 C1D 1.435(16) . ?
C1B H1BA 0.9800 . ?
C1B H1BB 0.9800 . ?
C1B H1BC 0.9800 . ?
C1B C1C 1.493(16) . ?
C1C H1CA 0.9900 . ?
C1C H1CB 0.9900 . ?
C1D H1DA 0.9900 . ?
C1D H1DB 0.9900 . ?
C1D C1E 1.500(16) . ?
C1E H1EA 0.9800 . ?
C1E H1EB 0.9800 . ?
C1E H1EC 0.9800 . ?
O2 C1F 1.315(8) . ?
O2 C1G 1.270(8) . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C1A C1F 1.457(9) . ?
C1F H1FA 0.9900 . ?
C1F H1FB 0.9900 . ?
C1G H1GA 0.9900 . ?
C1G H1GB 0.9900 . ?
C1G C1H 1.439(9) . ?
C1H H1HA 0.9800 . ?
C1H H1HB 0.9800 . ?
C1H H1HC 0.9800 . ?
O3 C1J 1.419(3) . ?
O3 C1K 1.429(3) . ?
C1I H1IA 0.9800 . ?
C1I H1IB 0.9800 . ?
C1I H1IC 0.9800 . ?
C1I C1J 1.501(4) . ?
C1J H1JA 0.9900 . ?
C1J H1JB 0.9900 . ?
C1K H1KA 0.9900 . ?
C1K H1KB 0.9900 . ?
C1K C1L 1.499(3) . ?
C1L H1LA 0.9800 . ?
C1L H1LB 0.9800 . ?
C1L H1LC 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
N1 Ru1 Cl1 86.18(4) . . y
N1 Ru1 C32 144.08(6) . . y
N1 Ru1 C33 107.66(6) . . y
N1 Ru1 C31 167.14(6) . . y
N1 Ru1 C29 99.64(5) . . y
N1 Ru1 C46 72.18(6) . . y
N1 Ru1 C30 130.69(6) . . y
C28 Ru1 Cl1 146.72(4) . . y
C28 Ru1 N1 87.31(6) . . y
C28 Ru1 C32 70.13(6) . . y
C28 Ru1 C33 39.18(6) . . y
C28 Ru1 C31 82.55(6) . . y
C28 Ru1 C29 38.77(6) . . y
C28 Ru1 C46 122.12(6) . . y
C28 Ru1 C30 68.79(6) . . y
C32 Ru1 Cl1 127.82(5) . . y
C32 Ru1 C31 37.37(6) . . y
C32 Ru1 C29 80.30(6) . . y
C32 Ru1 C30 67.29(6) . . y
C33 Ru1 Cl1 166.10(5) . . y
C33 Ru1 C32 38.43(6) . . y
C33 Ru1 C31 68.78(6) . . y
C33 Ru1 C29 68.98(6) . . y
C33 Ru1 C46 96.32(6) . . y
C33 Ru1 C30 80.61(6) . . y
C31 Ru1 Cl1 97.99(5) . . y
C31 Ru1 C29 67.50(6) . . y
C31 Ru1 C30 37.51(6) . . y
C29 Ru1 Cl1 110.77(5) . . y
C29 Ru1 C30 36.60(6) . . y
C46 Ru1 Cl1 86.56(5) . . y
C46 Ru1 C32 96.05(6) . . y
C46 Ru1 C31 120.06(6) . . y
C46 Ru1 C29 160.67(6) . . y
C46 Ru1 C30 156.89(6) . . y
C30 Ru1 Cl1 91.40(5) . . y
N1 P1 C46 96.45(7) . . ?
N1 P1 C40 117.38(8) . . ?
N1 P1 C34 111.78(8) . . ?
C46 P1 C40 107.38(8) . . ?
C46 P1 C34 119.85(8) . . ?
C34 P1 C40 104.59(8) . . ?
O1 P2 C47 111.12(8) . . ?
O1 P2 C46 117.56(8) . . ?
O1 P2 C53 110.58(8) . . ?
C47 P2 C53 104.88(8) . . ?
C46 P2 C47 105.24(8) . . ?
C46 P2 C53 106.58(8) . . ?
P1 N1 Ru1 97.08(6) . . ?
C1 N1 Ru1 121.40(10) . . ?
C1 N1 P1 133.10(11) . . ?
C27 C22 C21 119.38(15) . . ?
C27 C22 C23 118.67(16) . . ?
C23 C22 C21 121.89(15) . . ?
C33 C28 Ru1 72.26(9) . . ?
C33 C28 C29 119.68(14) . . ?
C33 C28 C21 118.35(14) . . ?
C29 C28 Ru1 75.37(9) . . ?
C29 C28 C21 121.81(14) . . ?
C21 C28 Ru1 119.75(11) . . ?
C22 C27 H27 119.5 . . ?
C26 C27 C22 120.91(17) . . ?
C26 C27 H27 119.5 . . ?
Ru1 C32 H32 131.8 . . ?
C33 C32 Ru1 69.11(9) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 Ru1 72.16(10) . . ?
C31 C32 H32 119.8 . . ?
C31 C32 C33 120.35(15) . . ?
C2 C3 H3 118.7 . . ?
C4 C3 H3 118.7 . . ?
C4 C3 C2 122.66(16) . . ?
Ru1 C33 H33 131.5 . . ?
C28 C33 Ru1 68.56(9) . . ?
C28 C33 C32 119.62(15) . . ?
C28 C33 H33 120.2 . . ?
C32 C33 Ru1 72.46(10) . . ?
C32 C33 H33 120.2 . . ?
C16 C15 C8 119.22(15) . . ?
C16 C15 C20 118.52(17) . . ?
C20 C15 C8 122.17(16) . . ?
C1 C6 C21 119.50(14) . . ?
C5 C6 C1 119.76(15) . . ?
C5 C6 C21 120.73(15) . . ?
C15 C16 H16 119.6 . . ?
C15 C16 C17 120.79(17) . . ?
C17 C16 H16 119.6 . . ?
N1 C1 C6 119.43(14) . . ?
C2 C1 N1 121.46(15) . . ?
C2 C1 C6 118.85(15) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.09(18) . . ?
C18 C17 H17 120.0 . . ?
C48 C47 P2 124.82(14) . . ?
C52 C47 P2 116.12(15) . . ?
C52 C47 C48 119.05(17) . . ?
Ru1 C31 H31 129.5 . . ?
C32 C31 Ru1 70.48(9) . . ?
C32 C31 H31 120.3 . . ?
C32 C31 C30 119.39(15) . . ?
C30 C31 Ru1 72.10(9) . . ?
C30 C31 H31 120.3 . . ?
C3 C2 C1 119.02(16) . . ?
C3 C2 C8 119.65(15) . . ?
C1 C2 C8 121.32(15) . . ?
Ru1 C29 H29 135.1 . . ?
C28 C29 Ru1 65.85(9) . . ?
C28 C29 H29 120.4 . . ?
C30 C29 Ru1 72.12(9) . . ?
C30 C29 C28 119.24(15) . . ?
C30 C29 H29 120.4 . . ?
C14 C9 C8 118.42(18) . . ?
C10 C9 C8 123.16(18) . . ?
C10 C9 C14 118.41(18) . . ?
C15 C8 H8 106.8 . . ?
C2 C8 C15 110.69(14) . . ?
C2 C8 C9 113.61(15) . . ?
C2 C8 H8 106.8 . . ?
C9 C8 C15 111.77(14) . . ?
C9 C8 H8 106.8 . . ?
C6 C5 H5 119.1 . . ?
C6 C5 C4 121.81(17) . . ?
C4 C5 H5 119.1 . . ?
C22 C21 C28 109.92(13) . . ?
C22 C21 C6 115.81(13) . . ?
C22 C21 H21 106.1 . . ?
C28 C21 C6 112.05(13) . . ?
C28 C21 H21 106.1 . . ?
C6 C21 H21 106.1 . . ?
C26 C25 H25 120.1 . . ?
C26 C25 C24 119.84(18) . . ?
C24 C25 H25 120.1 . . ?
C27 C26 H26 120.1 . . ?
C25 C26 C27 119.86(18) . . ?
C25 C26 H26 120.1 . . ?
Ru1 C46 H46 105.4 . . ?
P1 C46 Ru1 91.19(7) . . ?
P1 C46 H46 105.4 . . ?
P2 C46 Ru1 120.50(8) . . ?
P2 C46 P1 126.69(10) . . ?
P2 C46 H46 105.4 . . ?
C17 C18 H18 120.2 . . ?
C19 C18 C17 119.55(18) . . ?
C19 C18 H18 120.2 . . ?
C3 C4 C5 117.86(16) . . ?
C3 C4 C7 121.66(17) . . ?
C5 C4 C7 120.48(18) . . ?
C45 C40 P1 117.49(13) . . ?
C41 C40 P1 122.54(15) . . ?
C41 C40 C45 119.42(16) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.43(18) . . ?
C24 C23 H23 119.8 . . ?
C15 C20 H20 119.7 . . ?
C19 C20 C15 120.60(18) . . ?
C19 C20 H20 119.7 . . ?
Ru1 C30 H30 131.9 . . ?
C31 C30 Ru1 70.39(9) . . ?
C31 C30 H30 119.4 . . ?
C29 C30 Ru1 71.28(9) . . ?
C29 C30 C31 121.14(16) . . ?
C29 C30 H30 119.4 . . ?
C35 C34 P1 115.10(14) . . ?
C39 C34 P1 125.82(14) . . ?
C39 C34 C35 119.07(17) . . ?
C58 C53 P2 121.71(15) . . ?
C58 C53 C54 119.48(18) . . ?
C54 C53 P2 118.80(16) . . ?
C40 C45 H45 120.0 . . ?
C44 C45 C40 119.94(18) . . ?
C44 C45 H45 120.0 . . ?
C34 C35 H35 119.8 . . ?
C36 C35 C34 120.43(18) . . ?
C36 C35 H35 119.8 . . ?
C9 C14 H14 119.4 . . ?
C13 C14 C9 121.1(2) . . ?
C13 C14 H14 119.4 . . ?
C25 C24 C23 120.25(18) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C9 C10 H10 119.9 . . ?
C9 C10 C11 120.3(2) . . ?
C11 C10 H10 119.9 . . ?
C45 C44 H44 119.9 . . ?
C45 C44 C43 120.2(2) . . ?
C43 C44 H44 119.9 . . ?
C47 C48 H48 120.0 . . ?
C47 C48 C49 120.08(19) . . ?
C49 C48 H48 120.0 . . ?
C18 C19 C20 120.40(18) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C35 C36 H36 120.0 . . ?
C37 C36 C35 120.03(18) . . ?
C37 C36 H36 120.0 . . ?
C40 C41 H41 120.0 . . ?
C42 C41 C40 119.98(19) . . ?
C42 C41 H41 120.0 . . ?
C47 C52 H52 119.9 . . ?
C47 C52 C51 120.2(2) . . ?
C51 C52 H52 119.9 . . ?
C53 C58 H58 120.0 . . ?
C57 C58 C53 120.1(2) . . ?
C57 C58 H58 120.0 . . ?
C49 C50 H50 120.1 . . ?
C49 C50 C51 119.8(2) . . ?
C51 C50 H50 120.1 . . ?
C34 C39 H39 120.0 . . ?
C34 C39 C38 119.93(18) . . ?
C38 C39 H39 120.0 . . ?
C14 C13 H13 120.0 . . ?
C12 C13 C14 119.9(2) . . ?
C12 C13 H13 120.0 . . ?
C44 C43 H43 120.0 . . ?
C42 C43 C44 120.03(19) . . ?
C42 C43 H43 120.0 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C48 C49 H49 119.8 . . ?
C50 C49 C48 120.4(2) . . ?
C50 C49 H49 119.8 . . ?
C41 C42 H42 119.8 . . ?
C43 C42 C41 120.44(19) . . ?
C43 C42 H42 119.8 . . ?
C10 C11 H11 119.7 . . ?
C12 C11 C10 120.6(2) . . ?
C12 C11 H11 119.7 . . ?
C53 C54 H54 119.9 . . ?
C53 C54 C55 120.2(2) . . ?
C55 C54 H54 119.9 . . ?
C39 C38 H38 119.7 . . ?
C37 C38 C39 120.7(2) . . ?
C37 C38 H38 119.7 . . ?
C36 C37 H37 120.1 . . ?
C38 C37 C36 119.89(19) . . ?
C38 C37 H37 120.1 . . ?
C13 C12 H12 120.2 . . ?
C11 C12 C13 119.6(2) . . ?
C11 C12 H12 120.2 . . ?
C52 C51 H51 119.8 . . ?
C50 C51 C52 120.4(2) . . ?
C50 C51 H51 119.8 . . ?
C58 C57 H57 120.0 . . ?
C56 C57 C58 119.9(2) . . ?
C56 C57 H57 120.0 . . ?
C57 C56 H56 119.8 . . ?
C55 C56 C57 120.4(2) . . ?
C55 C56 H56 119.8 . . ?
C54 C55 H55 120.0 . . ?
C56 C55 C54 119.9(2) . . ?
C56 C55 H55 120.0 . . ?
Cl2 C59 Cl3 110.94(15) . . ?
Cl2 C59 H59A 109.5 . . ?
Cl2 C59 H59B 109.5 . . ?
Cl3 C59 H59A 109.5 . . ?
Cl3 C59 H59B 109.5 . . ?
H59A C59 H59B 108.0 . . ?
C1C O5 C1D 121(3) . . ?
H1BA C1B H1BB 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
C1C C1B H1BA 109.5 . . ?
C1C C1B H1BB 109.5 . . ?
C1C C1B H1BC 109.5 . . ?
O5 C1C C1B 105.8(19) . . ?
O5 C1C H1CA 110.6 . . ?
O5 C1C H1CB 110.6 . . ?
C1B C1C H1CA 110.6 . . ?
C1B C1C H1CB 110.6 . . ?
H1CA C1C H1CB 108.7 . . ?
O5 C1D H1DA 111.1 . . ?
O5 C1D H1DB 111.1 . . ?
O5 C1D C1E 103.3(18) . . ?
H1DA C1D H1DB 109.1 . . ?
C1E C1D H1DA 111.1 . . ?
C1E C1D H1DB 111.1 . . ?
C1D C1E H1EA 109.5 . . ?
C1D C1E H1EB 109.5 . . ?
C1D C1E H1EC 109.5 . . ?
H1EA C1E H1EB 109.5 . . ?
H1EA C1E H1EC 109.5 . . ?
H1EB C1E H1EC 109.5 . . ?
C1G O2 C1F 126.3(8) . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C1F C1A H1AA 109.5 . . ?
C1F C1A H1AB 109.5 . . ?
C1F C1A H1AC 109.5 . . ?
O2 C1F C1A 110.6(8) . . ?
O2 C1F H1FA 109.5 . . ?
O2 C1F H1FB 109.5 . . ?
C1A C1F H1FA 109.5 . . ?
C1A C1F H1FB 109.5 . . ?
H1FA C1F H1FB 108.1 . . ?
O2 C1G H1GA 107.1 . . ?
O2 C1G H1GB 107.1 . . ?
O2 C1G C1H 120.7(9) . . ?
H1GA C1G H1GB 106.8 . . ?
C1H C1G H1GA 107.1 . . ?
C1H C1G H1GB 107.1 . . ?
C1G C1H H1HA 109.5 . . ?
C1G C1H H1HB 109.5 . . ?
C1G C1H H1HC 109.5 . . ?
H1HA C1H H1HB 109.5 . . ?
H1HA C1H H1HC 109.5 . . ?
H1HB C1H H1HC 109.5 . . ?
C1J O3 C1K 112.44(18) . . ?
H1IA C1I H1IB 109.5 . . ?
H1IA C1I H1IC 109.5 . . ?
H1IB C1I H1IC 109.5 . . ?
C1J C1I H1IA 109.5 . . ?
C1J C1I H1IB 109.5 . . ?
C1J C1I H1IC 109.5 . . ?
O3 C1J C1I 108.7(2) . . ?
O3 C1J H1JA 110.0 . . ?
O3 C1J H1JB 110.0 . . ?
C1I C1J H1JA 110.0 . . ?
C1I C1J H1JB 110.0 . . ?
H1JA C1J H1JB 108.3 . . ?
O3 C1K H1KA 109.9 . . ?
O3 C1K H1KB 109.9 . . ?
O3 C1K C1L 108.72(18) . . ?
H1KA C1K H1KB 108.3 . . ?
C1L C1K H1KA 109.9 . . ?
C1L C1K H1KB 109.9 . . ?
C1K C1L H1LA 109.5 . . ?
C1K C1L H1LB 109.5 . . ?
C1K C1L H1LC 109.5 . . ?
H1LA C1L H1LB 109.5 . . ?
H1LA C1L H1LC 109.5 . . ?
H1LB C1L H1LC 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 N1 C1 C6 -45.10(19) . . . . ?
Ru1 N1 C1 C2 128.98(13) . . . . ?
Ru1 C28 C33 C32 53.44(14) . . . . ?
Ru1 C28 C29 C30 -50.46(14) . . . . ?
Ru1 C28 C21 C22 175.25(11) . . . . ?
Ru1 C28 C21 C6 -54.47(16) . . . . ?
Ru1 C32 C33 C28 -51.63(13) . . . . ?
Ru1 C32 C31 C30 54.97(14) . . . . ?
Ru1 C31 C30 C29 52.17(14) . . . . ?
Ru1 C29 C30 C31 -51.78(14) . . . . ?
P1 N1 C1 C6 95.14(18) . . . . ?
P1 N1 C1 C2 -90.8(2) . . . . ?
P1 C40 C45 C44 169.89(16) . . . . ?
P1 C40 C41 C42 -170.57(16) . . . . ?
P1 C34 C35 C36 -178.89(16) . . . . ?
P1 C34 C39 C38 179.53(18) . . . . ?
P2 C47 C48 C49 -178.34(18) . . . . ?
P2 C47 C52 C51 178.2(2) . . . . ?
P2 C53 C58 C57 -178.01(17) . . . . ?
P2 C53 C54 C55 177.91(16) . . . . ?
O1 P2 C47 C48 -150.55(17) . . . . ?
O1 P2 C47 C52 29.40(18) . . . . ?
O1 P2 C46 Ru1 56.31(12) . . . . ?
O1 P2 C46 P1 -61.65(13) . . . . ?
O1 P2 C53 C58 169.44(16) . . . . ?
O1 P2 C53 C54 -9.55(17) . . . . ?
N1 P1 C46 Ru1 14.53(7) . . . . ?
N1 P1 C46 P2 144.96(11) . . . . ?
N1 P1 C40 C45 58.29(17) . . . . ?
N1 P1 C40 C41 -130.23(15) . . . . ?
N1 P1 C34 C35 53.42(15) . . . . ?
N1 P1 C34 C39 -125.50(17) . . . . ?
N1 C1 C2 C3 -172.66(15) . . . . ?
N1 C1 C2 C8 6.3(2) . . . . ?
C22 C27 C26 C25 -0.2(3) . . . . ?
C22 C23 C24 C25 -0.2(3) . . . . ?
C28 C29 C30 Ru1 47.68(13) . . . . ?
C28 C29 C30 C31 -4.1(2) . . . . ?
C27 C22 C21 C28 -130.35(17) . . . . ?
C27 C22 C21 C6 101.41(19) . . . . ?
C27 C22 C23 C24 1.7(3) . . . . ?
C32 C31 C30 Ru1 -54.20(14) . . . . ?
C32 C31 C30 C29 -2.0(2) . . . . ?
C3 C2 C8 C15 45.3(2) . . . . ?
C3 C2 C8 C9 -81.39(19) . . . . ?
C33 C28 C29 Ru1 59.26(13) . . . . ?
C33 C28 C29 C30 8.8(2) . . . . ?
C33 C28 C21 C22 90.43(17) . . . . ?
C33 C28 C21 C6 -139.29(15) . . . . ?
C33 C32 C31 Ru1 -51.50(14) . . . . ?
C33 C32 C31 C30 3.5(2) . . . . ?
C15 C16 C17 C18 0.2(3) . . . . ?
C15 C20 C19 C18 1.2(3) . . . . ?
C6 C1 C2 C3 1.5(2) . . . . ?
C6 C1 C2 C8 -179.63(14) . . . . ?
C6 C5 C4 C3 1.2(3) . . . . ?
C6 C5 C4 C7 -178.48(18) . . . . ?
C16 C15 C8 C2 85.71(19) . . . . ?
C16 C15 C8 C9 -146.57(17) . . . . ?
C16 C15 C20 C19 -2.4(3) . . . . ?
C16 C17 C18 C19 -1.5(3) . . . . ?
C1 C6 C5 C4 0.8(3) . . . . ?
C1 C6 C21 C22 -171.58(14) . . . . ?
C1 C6 C21 C28 61.24(19) . . . . ?
C1 C2 C8 C15 -133.59(15) . . . . ?
C1 C2 C8 C9 99.70(18) . . . . ?
C17 C18 C19 C20 0.8(3) . . . . ?
C47 P2 C46 Ru1 -67.97(11) . . . . ?
C47 P2 C46 P1 174.06(11) . . . . ?
C47 P2 C53 C58 -70.70(18) . . . . ?
C47 P2 C53 C54 110.32(16) . . . . ?
C47 C48 C49 C50 -0.1(4) . . . . ?
C47 C52 C51 C50 0.3(4) . . . . ?
C31 C32 C33 Ru1 52.88(14) . . . . ?
C31 C32 C33 C28 1.2(2) . . . . ?
C2 C3 C4 C5 -1.9(3) . . . . ?
C2 C3 C4 C7 177.73(18) . . . . ?
C29 C28 C33 Ru1 -60.83(13) . . . . ?
C29 C28 C33 C32 -7.4(2) . . . . ?
C29 C28 C21 C22 -94.05(18) . . . . ?
C29 C28 C21 C6 36.2(2) . . . . ?
C9 C14 C13 C12 -0.2(3) . . . . ?
C9 C10 C11 C12 -0.7(3) . . . . ?
C8 C15 C16 C17 -174.96(17) . . . . ?
C8 C15 C20 C19 174.16(18) . . . . ?
C8 C9 C14 C13 -178.99(18) . . . . ?
C8 C9 C10 C11 179.38(18) . . . . ?
C5 C6 C1 N1 172.08(15) . . . . ?
C5 C6 C1 C2 -2.2(2) . . . . ?
C5 C6 C21 C22 7.5(2) . . . . ?
C5 C6 C21 C28 -119.71(16) . . . . ?
C21 C22 C27 C26 175.75(17) . . . . ?
C21 C22 C23 C24 -175.43(18) . . . . ?
C21 C28 C33 Ru1 114.80(14) . . . . ?
C21 C28 C33 C32 168.24(14) . . . . ?
C21 C28 C29 Ru1 -116.21(15) . . . . ?
C21 C28 C29 C30 -166.67(15) . . . . ?
C21 C6 C1 N1 -8.9(2) . . . . ?
C21 C6 C1 C2 176.90(14) . . . . ?
C21 C6 C5 C4 -178.21(16) . . . . ?
C26 C25 C24 C23 -1.5(3) . . . . ?
C46 P1 N1 Ru1 -14.83(8) . . . . ?
C46 P1 N1 C1 -161.45(16) . . . . ?
C46 P1 C40 C45 -48.85(16) . . . . ?
C46 P1 C40 C41 122.63(16) . . . . ?
C46 P1 C34 C35 165.07(13) . . . . ?
C46 P1 C34 C39 -13.9(2) . . . . ?
C46 P2 C47 C48 -22.30(19) . . . . ?
C46 P2 C47 C52 157.65(16) . . . . ?
C46 P2 C53 C58 40.58(18) . . . . ?
C46 P2 C53 C54 -138.41(15) . . . . ?
C4 C3 C2 C1 0.6(3) . . . . ?
C4 C3 C2 C8 -178.33(16) . . . . ?
C40 P1 N1 Ru1 -128.22(8) . . . . ?
C40 P1 N1 C1 85.15(17) . . . . ?
C40 P1 C46 Ru1 135.89(7) . . . . ?
C40 P1 C46 P2 -93.68(12) . . . . ?
C40 P1 C34 C35 -74.59(15) . . . . ?
C40 P1 C34 C39 106.48(18) . . . . ?
C40 C45 C44 C43 1.4(3) . . . . ?
C40 C41 C42 C43 0.8(3) . . . . ?
C23 C22 C27 C26 -1.4(3) . . . . ?
C23 C22 C21 C28 46.7(2) . . . . ?
C23 C22 C21 C6 -81.5(2) . . . . ?
C20 C15 C16 C17 1.7(3) . . . . ?
C20 C15 C8 C2 -90.8(2) . . . . ?
C20 C15 C8 C9 36.9(2) . . . . ?
C34 P1 N1 Ru1 110.95(7) . . . . ?
C34 P1 N1 C1 -35.68(18) . . . . ?
C34 P1 C46 Ru1 -105.17(8) . . . . ?
C34 P1 C46 P2 25.26(15) . . . . ?
C34 P1 C40 C45 -177.20(14) . . . . ?
C34 P1 C40 C41 -5.72(18) . . . . ?
C34 C35 C36 C37 -0.6(3) . . . . ?
C34 C39 C38 C37 -0.9(4) . . . . ?
C53 P2 C47 C48 89.94(18) . . . . ?
C53 P2 C47 C52 -90.11(17) . . . . ?
C53 P2 C46 Ru1 -179.00(9) . . . . ?
C53 P2 C46 P1 63.04(13) . . . . ?
C53 C58 C57 C56 -0.5(3) . . . . ?
C53 C54 C55 C56 0.7(3) . . . . ?
C45 C40 C41 C42 0.8(3) . . . . ?
C45 C44 C43 C42 0.2(4) . . . . ?
C35 C34 C39 C38 0.6(3) . . . . ?
C35 C36 C37 C38 0.3(4) . . . . ?
C14 C9 C8 C15 63.0(2) . . . . ?
C14 C9 C8 C2 -170.87(16) . . . . ?
C14 C9 C10 C11 0.2(3) . . . . ?
C14 C13 C12 C11 -0.4(4) . . . . ?
C24 C25 C26 C27 1.7(3) . . . . ?
C10 C9 C8 C15 -116.21(19) . . . . ?
C10 C9 C8 C2 9.9(2) . . . . ?
C10 C9 C14 C13 0.2(3) . . . . ?
C10 C11 C12 C13 0.8(3) . . . . ?
C44 C43 C42 C41 -1.3(4) . . . . ?
C48 C47 C52 C51 -1.8(4) . . . . ?
C41 C40 C45 C44 -1.9(3) . . . . ?
C52 C47 C48 C49 1.7(3) . . . . ?
C58 C53 C54 C55 -1.1(3) . . . . ?
C58 C57 C56 C55 0.1(4) . . . . ?
C39 C34 C35 C36 0.1(3) . . . . ?
C39 C38 C37 C36 0.4(4) . . . . ?
C49 C50 C51 C52 1.4(4) . . . . ?
C54 C53 C58 C57 1.0(3) . . . . ?
C51 C50 C49 C48 -1.5(4) . . . . ?
C57 C56 C55 C54 -0.2(3) . . . . ?
C1C O5 C1D C1E 174(3) . . . . ?
C1D O5 C1C C1B 84(5) . . . . ?
C1F O2 C1G C1H 173.6(9) . . . . ?
C1G O2 C1F C1A -117.3(11) . . . . ?
C1J O3 C1K C1L -179.3(2) . . . . ?
C1K O3 C1J C1I -179.6(2) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
####################################################################### 
# 
# 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_compound_7
_database_code_depnum_ccdc_archive 'CCDC 2344271'
loop_
_audit_author_name
_audit_author_address
'Rani Gourkhede'
;IIT Bombay
India
;
_audit_update_record             
;
2024-05-22 deposited with the CCDC.	2024-05-29 downloaded from the CCDC.
;
_audit_creation_date             2024-05-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C41 H41 Cl2 N P2 Ru'
_chemical_formula_sum            'C41 H41 Cl2 N P2 Ru'
_chemical_formula_weight         781.66
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   18.7777(2)
_cell_length_b                   11.30550(10)
_cell_length_c                   17.3485(2)
_cell_angle_alpha                90
_cell_angle_beta                 100.6520(10)
_cell_angle_gamma                90
_cell_volume                     3619.47(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    21486
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      32.5200
_cell_measurement_theta_min      2.1100
_shelx_estimated_absorpt_T_max   0.965
_shelx_estimated_absorpt_T_min   0.940
_exptl_absorpt_coefficient_mu    0.700
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.29365
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          0.089
_exptl_crystal_size_mid          0.078
_exptl_crystal_size_min          0.052
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0658
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            82029
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.998
_diffrn_reflns_theta_min         2.207
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ     25.73 209.23   0.50    2.00  75.04 -15.82  31.50    --   367
  2  ω   -115.72  16.28   0.50    2.00    --  -15.82 -59.25 173.08  264
  3  ω   -115.72  16.28   0.50    2.00    --  -15.82 -59.25  20.08  264
  4  ω   -115.72  16.28   0.50    2.00    --  -15.82 -59.25 122.08  264
  5  φ    -49.73 133.77   0.50    2.00  13.01 -15.82 -31.50    --   367
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0150655000
_diffrn_orient_matrix_UB_12      0.0544847000
_diffrn_orient_matrix_UB_13      0.0153492000
_diffrn_orient_matrix_UB_21      -0.0194556000
_diffrn_orient_matrix_UB_22      0.0299758000
_diffrn_orient_matrix_UB_23      -0.0332469000
_diffrn_orient_matrix_UB_31      -0.0295229000
_diffrn_orient_matrix_UB_32      0.0080854000
_diffrn_orient_matrix_UB_33      0.0197765000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8791
_reflns_number_total             10519
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.152
_refine_diff_density_min         -0.922
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     427
_refine_ls_number_reflns         10519
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0372
_refine_ls_restrained_S_all      1.035
_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)+(0.0405P)²+2.9918P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0880
_refine_ls_wR_factor_ref         0.0946
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 C39(H39)
1.b Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B)
1.c Aromatic/amide H refined with riding coordinates:
 C18(H18), C38(H38), C37(H37), C35(H35), C25(H25), C31(H31), C34(H34), C3(H3),
 C27(H27), C12(H12), C21(H21), C2(H2), C28(H28), C16(H16), C8(H8), C17(H17),
 C24(H24), C29(H29), C15(H15), C30(H30), C9(H9), C23(H23), C14(H14), C11(H11),
 C10(H10), C4(H4), C6(H6), C5(H5), C22(H22)
1.d Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.09868(2) 0.52079(2) 0.39177(2) 0.01827(5) Uani 1 1 d . . . . .
Cl2 Cl 0.15286(3) 0.47362(5) 0.52440(3) 0.02635(11) Uani 1 1 d . . . . .
P2 P 0.21010(3) 0.46105(4) 0.36101(3) 0.01820(10) Uani 1 1 d . . . . .
Cl1 Cl 0.05888(3) 0.31676(4) 0.37957(3) 0.02829(11) Uani 1 1 d . . . . .
P1 P 0.32456(3) 0.25720(5) 0.39141(3) 0.02069(11) Uani 1 1 d . . . . .
N1 N 0.37207(9) 0.35296(16) 0.36117(11) 0.0256(4) Uani 1 1 d . . . . .
C26 C 0.20754(11) 0.42272(17) 0.25808(12) 0.0210(4) Uani 1 1 d . . . . .
C19 C 0.24605(11) 0.32963(17) 0.41731(12) 0.0215(4) Uani 1 1 d . . . . .
H19A H 0.258500 0.352613 0.473252 0.026 Uiso 1 1 calc R U . . .
H19B H 0.206563 0.270564 0.412640 0.026 Uiso 1 1 calc R U . . .
C18 C 0.38244(14) 0.0609(2) 0.48373(14) 0.0334(5) Uani 1 1 d . . . . .
H18 H 0.363489 0.011584 0.440441 0.040 Uiso 1 1 calc R U . . .
C38 C 0.08131(12) 0.64729(19) 0.29574(14) 0.0286(5) Uani 1 1 d . . . . .
H38 H 0.104821 0.652061 0.251832 0.034 Uiso 1 1 calc R U . . .
C37 C 0.11126(12) 0.70798(18) 0.36582(14) 0.0281(5) Uani 1 1 d . . . . .
H37 H 0.154001 0.753714 0.367767 0.034 Uiso 1 1 calc R U . . .
C20 C 0.27948(10) 0.57443(17) 0.38565(12) 0.0222(4) Uani 1 1 d . . . . .
C35 C 0.01245(11) 0.63476(19) 0.42651(13) 0.0272(4) Uani 1 1 d . . . . .
H35 H -0.011626 0.630968 0.470030 0.033 Uiso 1 1 calc R U . . .
C25 C 0.28321(12) 0.66863(19) 0.33448(14) 0.0278(4) Uani 1 1 d . . . . .
H25 H 0.250057 0.672904 0.286048 0.033 Uiso 1 1 calc R U . . .
C31 C 0.14811(12) 0.3580(2) 0.22000(13) 0.0282(4) Uani 1 1 d . . . . .
H31 H 0.110441 0.337312 0.247268 0.034 Uiso 1 1 calc R U . . .
C34 C -0.01662(11) 0.5758(2) 0.35770(14) 0.0289(5) Uani 1 1 d . . . . .
H34 H -0.060009 0.531658 0.355364 0.035 Uiso 1 1 calc R U . . .
C3 C 0.54732(14) 0.2473(2) 0.31723(14) 0.0345(5) Uani 1 1 d . . . . .
H3 H 0.570495 0.175465 0.307716 0.041 Uiso 1 1 calc R U . . .
C33 C 0.01714(12) 0.5799(2) 0.28997(14) 0.0294(5) Uani 1 1 d . . . . .
C1 C 0.44195(12) 0.3493(2) 0.34669(13) 0.0276(4) Uani 1 1 d . . . . .
C13 C 0.36982(11) 0.18191(19) 0.47939(13) 0.0241(4) Uani 1 1 d . . . . .
C36 C 0.07845(12) 0.70143(18) 0.43290(13) 0.0266(4) Uani 1 1 d . . . . .
C27 C 0.26259(11) 0.4515(2) 0.21674(13) 0.0254(4) Uani 1 1 d . . . . .
H27 H 0.304020 0.493819 0.242169 0.030 Uiso 1 1 calc R U . . .
C7 C 0.28642(11) 0.14348(18) 0.32285(13) 0.0241(4) Uani 1 1 d . . . . .
C12 C 0.30330(12) 0.1437(2) 0.24843(13) 0.0267(4) Uani 1 1 d . . . . .
H12 H 0.336523 0.200228 0.235249 0.032 Uiso 1 1 calc R U . . .
C21 C 0.32697(12) 0.5731(2) 0.45745(14) 0.0303(5) Uani 1 1 d . . . . .
H21 H 0.323406 0.511844 0.494066 0.036 Uiso 1 1 calc R U . . .
C2 C 0.47971(12) 0.2450(2) 0.33477(14) 0.0301(5) Uani 1 1 d . . . . .
H2 H 0.457137 0.170734 0.339152 0.036 Uiso 1 1 calc R U . . .
C28 C 0.25688(13) 0.4183(2) 0.13880(13) 0.0312(5) Uani 1 1 d . . . . .
H28 H 0.293867 0.439971 0.110824 0.037 Uiso 1 1 calc R U . . .
C16 C 0.44984(13) 0.0804(2) 0.61471(15) 0.0357(5) Uani 1 1 d . . . . .
H16 H 0.476764 0.045351 0.660798 0.043 Uiso 1 1 calc R U . . .
C8 C 0.23663(13) 0.0603(2) 0.34109(15) 0.0316(5) Uani 1 1 d . . . . .
H8 H 0.223957 0.060329 0.391633 0.038 Uiso 1 1 calc R U . . .
C17 C 0.42287(16) 0.0118(2) 0.55149(16) 0.0411(6) Uani 1 1 d . . . . .
H17 H 0.431813 -0.070917 0.553705 0.049 Uiso 1 1 calc R U . . .
C24 C 0.33568(14) 0.7567(2) 0.35443(16) 0.0358(5) Uani 1 1 d . . . . .
H24 H 0.337914 0.820825 0.319604 0.043 Uiso 1 1 calc R U . . .
C29 C 0.19800(14) 0.3543(2) 0.10170(14) 0.0351(5) Uani 1 1 d . . . . .
H29 H 0.194645 0.331282 0.048483 0.042 Uiso 1 1 calc R U . . .
C15 C 0.43793(14) 0.2013(2) 0.61167(15) 0.0375(5) Uani 1 1 d . . . . .
H15 H 0.456579 0.249391 0.655694 0.045 Uiso 1 1 calc R U . . .
C30 C 0.14370(14) 0.3235(2) 0.14217(15) 0.0362(5) Uani 1 1 d . . . . .
H30 H 0.103304 0.278688 0.116771 0.043 Uiso 1 1 calc R U . . .
C9 C 0.20609(14) -0.0215(2) 0.28593(17) 0.0371(6) Uani 1 1 d . . . . .
H9 H 0.172806 -0.078164 0.298766 0.045 Uiso 1 1 calc R U . . .
C23 C 0.38377(14) 0.7507(2) 0.42383(17) 0.0387(6) Uani 1 1 d . . . . .
H23 H 0.420381 0.809321 0.436111 0.046 Uiso 1 1 calc R U . . .
C32 C -0.01460(15) 0.5150(3) 0.21606(16) 0.0403(6) Uani 1 1 d . . . . .
H32A H 0.022236 0.506761 0.183093 0.060 Uiso 1 1 calc R U . . .
H32B H -0.055991 0.559522 0.187514 0.060 Uiso 1 1 calc R U . . .
H32C H -0.030752 0.436408 0.229329 0.060 Uiso 1 1 calc R U . . .
C39 C 0.10832(14) 0.7646(2) 0.50871(15) 0.0352(5) Uani 1 1 d . . . . .
H39 H 0.099907 0.712677 0.552845 0.042 Uiso 1 1 calc R U . . .
C14 C 0.39866(13) 0.2522(2) 0.54410(15) 0.0335(5) Uani 1 1 d . . . . .
H14 H 0.391312 0.335326 0.541776 0.040 Uiso 1 1 calc R U . . .
C40 C 0.06432(17) 0.8781(2) 0.51160(19) 0.0496(7) Uani 1 1 d . . . . .
H40A H 0.070034 0.929412 0.467636 0.074 Uiso 1 1 calc R U . . .
H40B H 0.081753 0.919405 0.561147 0.074 Uiso 1 1 calc R U . . .
H40C H 0.013023 0.857999 0.507862 0.074 Uiso 1 1 calc R U . . .
C11 C 0.27159(13) 0.0611(2) 0.19286(14) 0.0347(5) Uani 1 1 d . . . . .
H11 H 0.282986 0.061663 0.141740 0.042 Uiso 1 1 calc R U . . .
C10 C 0.22357(14) -0.0215(2) 0.21218(16) 0.0375(6) Uani 1 1 d . . . . .
H10 H 0.202541 -0.078446 0.174510 0.045 Uiso 1 1 calc R U . . .
C4 C 0.58331(14) 0.3568(3) 0.31311(16) 0.0421(6) Uani 1 1 d . . . . .
H4 H 0.631520 0.357723 0.303556 0.051 Uiso 1 1 calc R U . . .
C6 C 0.47795(14) 0.4583(2) 0.34026(15) 0.0344(5) Uani 1 1 d . . . . .
H6 H 0.454061 0.530314 0.347754 0.041 Uiso 1 1 calc R U . . .
C5 C 0.54869(15) 0.4620(2) 0.32292(16) 0.0403(6) Uani 1 1 d . . . . .
H5 H 0.571941 0.535507 0.318107 0.048 Uiso 1 1 calc R U . . .
C22 C 0.37954(14) 0.6602(2) 0.47625(16) 0.0387(6) Uani 1 1 d . . . . .
H22 H 0.412411 0.657434 0.524931 0.046 Uiso 1 1 calc R U . . .
C41 C 0.18941(16) 0.7909(3) 0.5208(2) 0.0523(8) Uani 1 1 d . . . . .
H41A H 0.216064 0.717157 0.517249 0.078 Uiso 1 1 calc R U . . .
H41B H 0.205346 0.826378 0.572667 0.078 Uiso 1 1 calc R U . . .
H41C H 0.198859 0.846002 0.480274 0.078 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 Cl2 2.3976(5) . ?
Ru1 P2 2.3518(5) . ?
Ru1 Cl1 2.4220(5) . ?
Ru1 C38 2.174(2) . ?
Ru1 C37 2.185(2) . ?
Ru1 C35 2.2374(19) . ?
Ru1 C34 2.225(2) . ?
Ru1 C33 2.216(2) . ?
Ru1 C36 2.219(2) . ?
P2 C26 1.829(2) . ?
P2 C19 1.837(2) . ?
P2 C20 1.821(2) . ?
P1 N1 1.5545(18) . ?
P1 C19 1.8139(19) . ?
P1 C13 1.816(2) . ?
P1 C7 1.807(2) . ?
N1 C1 1.381(3) . ?
C26 C31 1.395(3) . ?
C26 C27 1.401(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C18 H18 0.9500 . ?
C18 C13 1.388(3) . ?
C18 C17 1.391(3) . ?
C38 H38 0.9500 . ?
C38 C37 1.419(3) . ?
C38 C33 1.414(3) . ?
C37 H37 0.9500 . ?
C37 C36 1.416(3) . ?
C20 C25 1.396(3) . ?
C20 C21 1.392(3) . ?
C35 H35 0.9500 . ?
C35 C34 1.388(3) . ?
C35 C36 1.437(3) . ?
C25 H25 0.9500 . ?
C25 C24 1.398(3) . ?
C31 H31 0.9500 . ?
C31 C30 1.393(3) . ?
C34 H34 0.9500 . ?
C34 C33 1.435(3) . ?
C3 H3 0.9500 . ?
C3 C2 1.360(3) . ?
C3 C4 1.418(4) . ?
C33 C32 1.501(3) . ?
C1 C2 1.411(3) . ?
C1 C6 1.419(3) . ?
C13 C14 1.400(3) . ?
C36 C39 1.510(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.388(3) . ?
C7 C12 1.385(3) . ?
C7 C8 1.403(3) . ?
C12 H12 0.9500 . ?
C12 C11 1.394(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.390(3) . ?
C2 H2 0.9500 . ?
C28 H28 0.9500 . ?
C28 C29 1.378(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.362(4) . ?
C16 C15 1.385(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.377(4) . ?
C17 H17 0.9500 . ?
C24 H24 0.9500 . ?
C24 C23 1.367(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.385(3) . ?
C15 H15 0.9500 . ?
C15 C14 1.389(3) . ?
C30 H30 0.9500 . ?
C9 H9 0.9500 . ?
C9 C10 1.378(4) . ?
C23 H23 0.9500 . ?
C23 C22 1.382(4) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C39 H39 1.0000 . ?
C39 C40 1.532(3) . ?
C39 C41 1.527(4) . ?
C14 H14 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C11 H11 0.9500 . ?
C11 C10 1.382(4) . ?
C10 H10 0.9500 . ?
C4 H4 0.9500 . ?
C4 C5 1.381(4) . ?
C6 H6 0.9500 . ?
C6 C5 1.416(4) . ?
C5 H5 0.9500 . ?
C22 H22 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 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
Cl2 Ru1 Cl1 86.64(2) . . ?
P2 Ru1 Cl2 85.208(18) . . ?
P2 Ru1 Cl1 88.838(18) . . ?
C38 Ru1 Cl2 149.18(7) . . ?
C38 Ru1 P2 91.65(6) . . ?
C38 Ru1 Cl1 124.01(7) . . ?
C38 Ru1 C37 37.98(9) . . ?
C38 Ru1 C35 79.28(8) . . ?
C38 Ru1 C34 67.15(8) . . ?
C38 Ru1 C33 37.56(9) . . ?
C38 Ru1 C36 68.32(8) . . ?
C37 Ru1 Cl2 111.73(7) . . ?
C37 Ru1 P2 95.56(6) . . ?
C37 Ru1 Cl1 161.37(7) . . ?
C37 Ru1 C35 66.99(8) . . ?
C37 Ru1 C34 79.13(8) . . ?
C37 Ru1 C33 68.23(9) . . ?
C37 Ru1 C36 37.49(8) . . ?
C35 Ru1 Cl2 93.98(6) . . ?
C35 Ru1 P2 160.91(6) . . ?
C35 Ru1 Cl1 110.18(6) . . ?
C34 Ru1 Cl2 122.45(6) . . ?
C34 Ru1 P2 151.98(6) . . ?
C34 Ru1 Cl1 88.49(6) . . ?
C34 Ru1 C35 36.24(8) . . ?
C33 Ru1 Cl2 160.06(6) . . ?
C33 Ru1 P2 114.73(6) . . ?
C33 Ru1 Cl1 93.48(6) . . ?
C33 Ru1 C35 67.25(8) . . ?
C33 Ru1 C34 37.71(8) . . ?
C33 Ru1 C36 81.07(9) . . ?
C36 Ru1 Cl2 87.92(6) . . ?
C36 Ru1 P2 123.34(6) . . ?
C36 Ru1 Cl1 146.74(6) . . ?
C36 Ru1 C35 37.63(8) . . ?
C36 Ru1 C34 67.18(9) . . ?
C26 P2 Ru1 115.18(7) . . ?
C26 P2 C19 105.56(9) . . ?
C19 P2 Ru1 111.51(6) . . ?
C20 P2 Ru1 111.86(6) . . ?
C20 P2 C26 106.52(9) . . ?
C20 P2 C19 105.54(10) . . ?
N1 P1 C19 108.22(9) . . ?
N1 P1 C13 113.66(10) . . ?
N1 P1 C7 117.12(10) . . ?
C19 P1 C13 106.20(9) . . ?
C7 P1 C19 104.06(10) . . ?
C7 P1 C13 106.67(10) . . ?
C1 N1 P1 131.64(16) . . ?
C31 C26 P2 117.46(15) . . ?
C31 C26 C27 118.73(19) . . ?
C27 C26 P2 123.78(16) . . ?
P2 C19 H19A 107.8 . . ?
P2 C19 H19B 107.8 . . ?
P1 C19 P2 117.97(11) . . ?
P1 C19 H19A 107.8 . . ?
P1 C19 H19B 107.8 . . ?
H19A C19 H19B 107.1 . . ?
C13 C18 H18 120.0 . . ?
C13 C18 C17 120.0(2) . . ?
C17 C18 H18 120.0 . . ?
Ru1 C38 H38 128.7 . . ?
C37 C38 Ru1 71.45(12) . . ?
C37 C38 H38 119.4 . . ?
C33 C38 Ru1 72.83(13) . . ?
C33 C38 H38 119.4 . . ?
C33 C38 C37 121.3(2) . . ?
Ru1 C37 H37 130.0 . . ?
C38 C37 Ru1 70.57(12) . . ?
C38 C37 H37 119.5 . . ?
C36 C37 Ru1 72.54(12) . . ?
C36 C37 C38 121.0(2) . . ?
C36 C37 H37 119.5 . . ?
C25 C20 P2 120.36(17) . . ?
C21 C20 P2 120.96(16) . . ?
C21 C20 C25 118.6(2) . . ?
Ru1 C35 H35 131.5 . . ?
C34 C35 Ru1 71.40(12) . . ?
C34 C35 H35 119.5 . . ?
C34 C35 C36 120.97(19) . . ?
C36 C35 Ru1 70.49(11) . . ?
C36 C35 H35 119.5 . . ?
C20 C25 H25 120.0 . . ?
C20 C25 C24 120.1(2) . . ?
C24 C25 H25 120.0 . . ?
C26 C31 H31 119.8 . . ?
C30 C31 C26 120.3(2) . . ?
C30 C31 H31 119.8 . . ?
Ru1 C34 H34 130.5 . . ?
C35 C34 Ru1 72.36(12) . . ?
C35 C34 H34 119.1 . . ?
C35 C34 C33 121.7(2) . . ?
C33 C34 Ru1 70.79(12) . . ?
C33 C34 H34 119.1 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.1(2) . . ?
C4 C3 H3 120.0 . . ?
C38 C33 Ru1 69.62(12) . . ?
C38 C33 C34 117.3(2) . . ?
C38 C33 C32 121.5(2) . . ?
C34 C33 Ru1 71.50(13) . . ?
C34 C33 C32 121.2(2) . . ?
C32 C33 Ru1 129.81(16) . . ?
N1 C1 C2 124.8(2) . . ?
N1 C1 C6 118.1(2) . . ?
C2 C1 C6 117.0(2) . . ?
C18 C13 P1 123.79(18) . . ?
C18 C13 C14 118.6(2) . . ?
C14 C13 P1 117.37(16) . . ?
C37 C36 Ru1 69.97(12) . . ?
C37 C36 C35 117.7(2) . . ?
C37 C36 C39 122.9(2) . . ?
C35 C36 Ru1 71.88(12) . . ?
C35 C36 C39 119.4(2) . . ?
C39 C36 Ru1 131.06(16) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120.3(2) . . ?
C28 C27 H27 119.8 . . ?
C12 C7 P1 118.75(16) . . ?
C12 C7 C8 119.2(2) . . ?
C8 C7 P1 121.88(17) . . ?
C7 C12 H12 120.0 . . ?
C7 C12 C11 120.1(2) . . ?
C11 C12 H12 120.0 . . ?
C20 C21 H21 119.6 . . ?
C22 C21 C20 120.8(2) . . ?
C22 C21 H21 119.6 . . ?
C3 C2 C1 122.2(2) . . ?
C3 C2 H2 118.9 . . ?
C1 C2 H2 118.9 . . ?
C27 C28 H28 119.7 . . ?
C29 C28 C27 120.5(2) . . ?
C29 C28 H28 119.7 . . ?
C17 C16 H16 120.1 . . ?
C17 C16 C15 119.9(2) . . ?
C15 C16 H16 120.1 . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.2(2) . . ?
C9 C8 H8 119.9 . . ?
C18 C17 H17 119.4 . . ?
C16 C17 C18 121.1(2) . . ?
C16 C17 H17 119.4 . . ?
C25 C24 H24 119.9 . . ?
C23 C24 C25 120.3(2) . . ?
C23 C24 H24 119.9 . . ?
C28 C29 H29 120.1 . . ?
C28 C29 C30 119.8(2) . . ?
C30 C29 H29 120.1 . . ?
C16 C15 H15 120.1 . . ?
C16 C15 C14 119.8(2) . . ?
C14 C15 H15 120.1 . . ?
C31 C30 H30 119.9 . . ?
C29 C30 C31 120.2(2) . . ?
C29 C30 H30 119.9 . . ?
C8 C9 H9 119.8 . . ?
C8 C9 C10 120.3(2) . . ?
C10 C9 H9 119.8 . . ?
C24 C23 H23 119.8 . . ?
C24 C23 C22 120.5(2) . . ?
C22 C23 H23 119.8 . . ?
C33 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
C33 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C36 C39 H39 107.7 . . ?
C36 C39 C40 108.0(2) . . ?
C36 C39 C41 114.3(2) . . ?
C40 C39 H39 107.7 . . ?
C41 C39 H39 107.7 . . ?
C41 C39 C40 111.2(2) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.6(2) . . ?
C15 C14 H14 119.7 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C12 C11 H11 120.0 . . ?
C10 C11 C12 120.0(2) . . ?
C10 C11 H11 120.0 . . ?
C9 C10 C11 120.2(2) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.4(2) . . ?
C5 C4 H4 119.8 . . ?
C1 C6 H6 119.3 . . ?
C5 C6 C1 121.4(2) . . ?
C5 C6 H6 119.3 . . ?
C4 C5 C6 118.9(2) . . ?
C4 C5 H5 120.6 . . ?
C6 C5 H5 120.6 . . ?
C21 C22 H22 120.1 . . ?
C23 C22 C21 119.7(2) . . ?
C23 C22 H22 120.1 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 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 P2 C26 C31 -41.06(18) . . . . ?
Ru1 P2 C26 C27 141.00(16) . . . . ?
Ru1 P2 C19 P1 171.05(9) . . . . ?
Ru1 P2 C20 C25 -81.99(17) . . . . ?
Ru1 P2 C20 C21 94.20(17) . . . . ?
Ru1 C38 C37 C36 -54.32(18) . . . . ?
Ru1 C38 C33 C34 55.05(18) . . . . ?
Ru1 C38 C33 C32 -125.0(2) . . . . ?
Ru1 C37 C36 C35 -55.61(17) . . . . ?
Ru1 C37 C36 C39 126.6(2) . . . . ?
Ru1 C35 C34 C33 -52.95(19) . . . . ?
Ru1 C35 C36 C37 54.66(16) . . . . ?
Ru1 C35 C36 C39 -127.50(19) . . . . ?
Ru1 C34 C33 C38 -54.12(17) . . . . ?
Ru1 C34 C33 C32 125.9(2) . . . . ?
Ru1 C36 C39 C40 -169.00(18) . . . . ?
Ru1 C36 C39 C41 66.6(3) . . . . ?
P2 C26 C31 C30 -178.45(18) . . . . ?
P2 C26 C27 C28 179.46(17) . . . . ?
P2 C20 C25 C24 178.72(17) . . . . ?
P2 C20 C21 C22 -179.58(18) . . . . ?
P1 N1 C1 C2 19.8(4) . . . . ?
P1 N1 C1 C6 -162.72(19) . . . . ?
P1 C13 C14 C15 -175.96(19) . . . . ?
P1 C7 C12 C11 -176.47(17) . . . . ?
P1 C7 C8 C9 176.85(19) . . . . ?
N1 P1 C19 P2 31.93(16) . . . . ?
N1 P1 C13 C18 -119.8(2) . . . . ?
N1 P1 C13 C14 54.7(2) . . . . ?
N1 P1 C7 C12 2.6(2) . . . . ?
N1 P1 C7 C8 -173.09(17) . . . . ?
N1 C1 C2 C3 177.0(2) . . . . ?
N1 C1 C6 C5 -177.9(2) . . . . ?
C26 P2 C19 P1 45.28(15) . . . . ?
C26 P2 C20 C25 44.68(18) . . . . ?
C26 P2 C20 C21 -139.13(17) . . . . ?
C26 C31 C30 C29 -0.7(4) . . . . ?
C26 C27 C28 C29 -1.6(3) . . . . ?
C19 P2 C26 C31 82.41(18) . . . . ?
C19 P2 C26 C27 -95.53(19) . . . . ?
C19 P2 C20 C25 156.58(16) . . . . ?
C19 P2 C20 C21 -27.24(19) . . . . ?
C19 P1 N1 C1 167.6(2) . . . . ?
C19 P1 C13 C18 121.3(2) . . . . ?
C19 P1 C13 C14 -64.18(19) . . . . ?
C19 P1 C7 C12 121.92(17) . . . . ?
C19 P1 C7 C8 -53.7(2) . . . . ?
C18 C13 C14 C15 -1.2(3) . . . . ?
C38 C37 C36 Ru1 53.42(18) . . . . ?
C38 C37 C36 C35 -2.2(3) . . . . ?
C38 C37 C36 C39 -179.9(2) . . . . ?
C37 C38 C33 Ru1 -54.73(18) . . . . ?
C37 C38 C33 C34 0.3(3) . . . . ?
C37 C38 C33 C32 -179.7(2) . . . . ?
C37 C36 C39 C40 99.7(3) . . . . ?
C37 C36 C39 C41 -24.7(3) . . . . ?
C20 P2 C26 C31 -165.72(16) . . . . ?
C20 P2 C26 C27 16.3(2) . . . . ?
C20 P2 C19 P1 -67.28(14) . . . . ?
C20 C25 C24 C23 0.3(3) . . . . ?
C20 C21 C22 C23 1.4(4) . . . . ?
C35 C34 C33 Ru1 53.65(19) . . . . ?
C35 C34 C33 C38 -0.5(3) . . . . ?
C35 C34 C33 C32 179.6(2) . . . . ?
C35 C36 C39 C40 -78.0(3) . . . . ?
C35 C36 C39 C41 157.6(2) . . . . ?
C25 C20 C21 C22 -3.3(3) . . . . ?
C25 C24 C23 C22 -2.3(4) . . . . ?
C31 C26 C27 C28 1.5(3) . . . . ?
C34 C35 C36 Ru1 -52.61(18) . . . . ?
C34 C35 C36 C37 2.1(3) . . . . ?
C34 C35 C36 C39 179.9(2) . . . . ?
C3 C4 C5 C6 2.5(4) . . . . ?
C33 C38 C37 Ru1 55.36(18) . . . . ?
C33 C38 C37 C36 1.0(3) . . . . ?
C1 C6 C5 C4 -0.8(4) . . . . ?
C13 P1 N1 C1 49.9(2) . . . . ?
C13 P1 C19 P2 154.31(12) . . . . ?
C13 P1 C7 C12 -126.05(17) . . . . ?
C13 P1 C7 C8 58.3(2) . . . . ?
C13 C18 C17 C16 0.9(4) . . . . ?
C36 C35 C34 Ru1 52.21(18) . . . . ?
C36 C35 C34 C33 -0.7(3) . . . . ?
C27 C26 C31 C30 -0.4(3) . . . . ?
C27 C28 C29 C30 0.6(4) . . . . ?
C7 P1 N1 C1 -75.2(2) . . . . ?
C7 P1 C19 P2 -93.32(14) . . . . ?
C7 P1 C13 C18 10.8(2) . . . . ?
C7 P1 C13 C14 -174.73(17) . . . . ?
C7 C12 C11 C10 -0.4(3) . . . . ?
C7 C8 C9 C10 -0.7(4) . . . . ?
C12 C7 C8 C9 1.2(3) . . . . ?
C12 C11 C10 C9 0.9(4) . . . . ?
C21 C20 C25 C24 2.5(3) . . . . ?
C2 C3 C4 C5 -3.3(4) . . . . ?
C2 C1 C6 C5 -0.2(4) . . . . ?
C28 C29 C30 C31 0.6(4) . . . . ?
C16 C15 C14 C13 1.2(4) . . . . ?
C8 C7 C12 C11 -0.7(3) . . . . ?
C8 C9 C10 C11 -0.4(4) . . . . ?
C17 C18 C13 P1 174.6(2) . . . . ?
C17 C18 C13 C14 0.2(4) . . . . ?
C17 C16 C15 C14 -0.1(4) . . . . ?
C24 C23 C22 C21 1.4(4) . . . . ?
C15 C16 C17 C18 -0.9(4) . . . . ?
C4 C3 C2 C1 2.3(4) . . . . ?
C6 C1 C2 C3 -0.5(3) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.392
_oxdiff_exptl_absorpt_empirical_full_min 0.272
####################################################################### 
# 
# 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_compound_4
_database_code_depnum_ccdc_archive 'CCDC 2302591'
loop_
_audit_author_name
_audit_author_address
'Rani Gourkhede'
;IIT Bombay
India
;
_audit_update_record             
;
2024-05-22 deposited with the CCDC.	2024-05-29 downloaded from the CCDC.
;
_audit_creation_date             2024-05-21
_audit_creation_method           
;
Olex2 1.5-dev
(compiled 2024.05.15 svn.r971b711c for OlexSys, GUI svn.r6697)
;
_chemical_formula_moiety         
'C58 H48 Cl N O P2 Ru, 0.718(C H2 Cl2), 0.5[CH2Cl2]'
_chemical_formula_sum            'C59.218 H50.435 Cl3.435 N1 O1 P2 Ru1'
_chemical_formula_weight         1076.909
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00330 0.00160 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Cl 0.14840 0.15850 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55740 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.00610 0.00330 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
O 0.01060 0.00600 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
P 0.10230 0.09420 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11490 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Ru -1.25940 0.83630 19.26740 12.91820 4.86337 1.56756 0.80852 8.43467 24.79970
94.29280 5.37874 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   14.4145(8)
_cell_length_b                   15.8158(8)
_cell_length_c                   23.9074(13)
_cell_angle_alpha                90
_cell_angle_beta                 102.198(2)
_cell_angle_gamma                90
_cell_volume                     5327.3(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9916
_cell_measurement_temperature    300.0
_cell_measurement_theta_max      27.394
_cell_measurement_theta_min      2.245
_exptl_absorpt_coefficient_mu    0.567
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5848
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            'dark yellow'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_description       block
_exptl_crystal_F_000             2211.265
_exptl_crystal_size_max          0.091
_exptl_crystal_size_mid          0.071
_exptl_crystal_size_min          0.046
_diffrn_reflns_av_R_equivalents  0.1364
_diffrn_reflns_av_unetI/netI     0.0737
_diffrn_reflns_Laue_measured_fraction_full 0.9993
_diffrn_reflns_Laue_measured_fraction_max 0.9993
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            123416
_diffrn_reflns_point_group_measured_fraction_full 0.9993
_diffrn_reflns_point_group_measured_fraction_max 0.9993
_diffrn_reflns_theta_full        24.9991
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.84
_diffrn_ambient_temperature      300.00
_diffrn_measured_fraction_theta_full 0.9993
_diffrn_measured_fraction_theta_max 0.9993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              13
_reflns_limit_h_min              -17
_reflns_limit_k_max              18
_reflns_limit_k_min              0
_reflns_limit_l_max              28
_reflns_limit_l_min              -12
_reflns_number_gt                6661
_reflns_number_total             9368
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.9715
_refine_diff_density_min         -0.5962
_refine_diff_density_rms         0.0980
_refine_ls_d_res_high            0.8409
_refine_ls_d_res_low             11.0752
_refine_ls_extinction_coef       0.00044(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0877
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    97
_refine_ls_number_parameters     606
_refine_ls_number_reflns         9368
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0777
_refine_ls_R_factor_gt           0.0466
_refine_ls_restrained_S_all      1.0877
_refine_ls_shift/su_max          -0.0004
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0451P)²+7.0268P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1104
_refine_ls_wR_factor_ref         0.1347
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(C59)=Sof(H59a)=Sof(H59b)=Sof(Cl3)=Sof(Cl2)=Sof(H59a)=Sof(H59b)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 C8(H8), C21(H21)
3.b Secondary CH2 refined with riding coordinates:
 C46(H46a,H46b), C59(H59a,H59b)
3.c Me refined with riding coordinates:
 C7(H7b,H7a,H7c)
3.d Aromatic/amide H refined with riding coordinates:
 C36(H36), C37(H37), C38(H38), C39(H39), C33(H33), C32(H32), C31(H31),
 C30(H30), C29(H29), C5(H5), C3(H3), C41(H41), C42(H42), C43(H43), C44(H44),
 C45(H45), C27(H27), C26(H26), C25(H25), C24(H24), C23(H23), C58(H58), C57(H57),
  C56(H56), C55(H55), C54(H54), C48(H48), C49(H49), C50(H50), C51(H51),
 C52(H52), C20(H20), C19(H19), C18(H18), C17(H17), C16(H16), C10(H10), C11(H11),
  C12(H12), C13(H13), C14(H14)
;
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_refinement_flags_posn
_atom_site_refinement_flags_occupancy
Ru1 Ru 0.59420(3) 0.16727(2) 0.514392(15) 0.04409(13) Uani 1.000000 . .
P1 P 0.56651(8) 0.30969(6) 0.60310(4) 0.0403(3) Uani 1.000000 . .
Cl1 Cl 0.59422(9) 0.07712(7) 0.59734(5) 0.0582(3) Uani 1.000000 . .
P2 P 0.47012(9) 0.27386(7) 0.71069(5) 0.0503(3) Uani 1.000000 . .
N1 N 0.6443(2) 0.2693(2) 0.57165(13) 0.0399(8) Uani 1.000000 . .
O1 O 0.4459(3) 0.3626(2) 0.72114(16) 0.0715(10) Uani 1.000000 . .
Cl3 Cl 0.7850(2) 0.1092(2) 0.31641(18) 0.1548(17) Uani 0.730(5) . P
C8 C 0.8010(3) 0.2494(2) 0.67568(17) 0.0422(10) Uani 1.000000 . .
C1 C 0.7376(3) 0.3028(2) 0.57397(17) 0.0404(9) Uani 1.000000 . .
C40 C 0.5813(3) 0.4225(2) 0.61231(17) 0.0438(10) Uani 1.000000 . .
C34 C 0.4565(3) 0.2811(3) 0.55787(17) 0.0445(10) Uani 1.000000 . .
C35 C 0.4625(3) 0.2125(3) 0.52130(17) 0.0461(10) Uani 1.000000 . .
C2 C 0.7581(3) 0.3360(2) 0.52261(17) 0.0443(10) Uani 1.000000 . .
C28 C 0.6623(3) 0.2311(3) 0.45690(17) 0.0462(10) Uani 1.000000 . .
C21 C 0.6858(3) 0.3247(3) 0.46622(17) 0.0442(10) Uani 1.000000 . .
C6 C 0.8108(3) 0.2987(3) 0.62266(17) 0.0444(10) Uani 1.000000 . .
C22 C 0.7147(3) 0.3644(3) 0.41472(18) 0.0470(10) Uani 1.000000 . .
C39 C 0.3714(3) 0.3193(3) 0.56223(19) 0.0523(11) Uani 1.000000 . .
C15 C 0.8774(3) 0.1814(3) 0.68956(19) 0.0482(11) Uani 1.000000 . .
C9 C 0.7979(3) 0.3029(3) 0.72847(18) 0.0460(10) Uani 1.000000 . .
C5 C 0.8980(3) 0.3358(3) 0.6209(2) 0.0550(11) Uani 1.000000 . .
Cl2 Cl 0.5900(3) 0.0908(3) 0.2654(2) 0.206(2) Uani 0.730(5) . P
C46 C 0.5658(3) 0.2626(3) 0.67224(17) 0.0464(10) Uani 1.000000 . .
C29 C 0.7285(3) 0.1653(3) 0.48082(19) 0.0521(11) Uani 1.000000 . .
C3 C 0.8462(3) 0.3734(3) 0.5242(2) 0.0547(11) Uani 1.000000 . .
C53 C 0.5190(3) 0.2184(3) 0.7768(2) 0.0590(12) Uani 1.000000 . .
C33 C 0.5704(3) 0.2073(3) 0.42745(18) 0.0537(11) Uani 1.000000 . .
C45 C 0.5862(4) 0.4693(3) 0.56416(19) 0.0586(12) Uani 1.000000 . .
C14 C 0.7798(3) 0.2639(3) 0.77689(19) 0.0558(12) Uani 1.000000 . .
C4 C 0.9161(3) 0.3760(3) 0.5732(2) 0.0569(12) Uani 1.000000 . .
C30 C 0.6979(4) 0.0831(3) 0.4820(2) 0.0621(13) Uani 1.000000 . .
C41 C 0.5917(3) 0.4621(3) 0.6646(2) 0.0580(12) Uani 1.000000 . .
C38 C 0.2871(4) 0.2889(4) 0.5298(2) 0.0701(14) Uani 1.000000 . .
C32 C 0.5420(4) 0.1218(3) 0.4272(2) 0.0598(13) Uani 1.000000 . .
C16 C 0.9636(3) 0.1946(3) 0.7273(2) 0.0623(13) Uani 1.000000 . .
C36 C 0.3751(3) 0.1819(3) 0.4907(2) 0.0616(13) Uani 1.000000 . .
C42 C 0.6090(4) 0.5489(3) 0.6682(2) 0.0667(14) Uani 1.000000 . .
C47 C 0.3676(3) 0.2148(3) 0.6771(2) 0.0587(12) Uani 1.000000 . .
C23 C 0.7787(4) 0.3268(3) 0.3868(2) 0.0642(13) Uani 1.000000 . .
C31 C 0.6023(4) 0.0613(3) 0.4563(2) 0.0647(14) Uani 1.000000 . .
C20 C 0.8613(4) 0.1029(3) 0.6638(2) 0.0658(13) Uani 1.000000 . .
C27 C 0.6765(4) 0.4408(3) 0.3940(2) 0.0603(12) Uani 1.000000 . .
C43 C 0.6146(4) 0.5943(3) 0.6205(2) 0.0668(14) Uani 1.000000 . .
C13 C 0.7735(4) 0.3092(4) 0.8252(2) 0.0702(15) Uani 1.000000 . .
C44 C 0.6029(4) 0.5556(3) 0.5691(2) 0.0738(15) Uani 1.000000 . .
C25 C 0.7677(4) 0.4409(4) 0.3217(2) 0.0760(16) Uani 1.000000 . .
C37 C 0.2905(4) 0.2195(4) 0.4948(2) 0.0725(15) Uani 1.000000 . .
C17 C 1.0312(4) 0.1315(4) 0.7389(3) 0.0798(17) Uani 1.000000 . .
C24 C 0.8048(4) 0.3648(4) 0.3406(2) 0.0772(16) Uani 1.000000 . .
C26 C 0.7030(4) 0.4801(4) 0.3478(2) 0.0785(16) Uani 1.000000 . .
C10 C 0.8092(4) 0.3898(3) 0.7303(2) 0.0649(13) Uani 1.000000 . .
C11 C 0.8053(4) 0.4347(3) 0.7795(3) 0.0785(16) Uani 1.000000 . .
C12 C 0.7880(4) 0.3949(4) 0.8264(2) 0.0749(15) Uani 1.000000 . .
C52 C 0.2799(4) 0.2479(4) 0.6817(2) 0.0783(16) Uani 1.000000 . .
C48 C 0.3704(4) 0.1392(4) 0.6501(3) 0.0822(17) Uani 1.000000 . .
C7 C 1.0125(4) 0.4163(4) 0.5737(3) 0.0893(19) Uani 1.000000 . .
C18 C 1.0139(5) 0.0544(4) 0.7138(3) 0.0874(19) Uani 1.000000 . .
C54 C 0.5486(5) 0.1363(4) 0.7786(3) 0.097(2) Uani 1.000000 . .
C19 C 0.9298(5) 0.0400(4) 0.6765(3) 0.0873(18) Uani 1.000000 . .
C58 C 0.5257(4) 0.2613(4) 0.8275(2) 0.0829(17) Uani 1.000000 . .
C51 C 0.1977(5) 0.2027(6) 0.6616(3) 0.108(2) Uani 1.000000 . .
C57 C 0.5619(6) 0.2212(6) 0.8793(3) 0.119(3) Uani 1.000000 . .
C56 C 0.5916(6) 0.1409(7) 0.8792(4) 0.125(3) Uani 1.000000 . .
C49 C 0.2864(6) 0.0958(5) 0.6295(3) 0.112(2) Uani 1.000000 . .
C50 C 0.2023(6) 0.1265(6) 0.6366(3) 0.122(3) Uani 1.000000 . .
C55 C 0.5847(6) 0.0964(6) 0.8299(4) 0.133(3) Uani 1.000000 . .
C59 C 0.6728(7) 0.1405(8) 0.3043(5) 0.130(4) Uani 0.730(5) . P
H36 H 0.3742(3) 0.1351(3) 0.4670(2) 0.0739(15) Uiso 1.000000 R .
H37 H 0.2341(4) 0.1977(4) 0.4735(2) 0.0870(18) Uiso 1.000000 R .
H38 H 0.2296(4) 0.3143(4) 0.5314(2) 0.0841(17) Uiso 1.000000 R .
H39 H 0.3712(3) 0.3649(3) 0.58676(19) 0.0628(13) Uiso 1.000000 R .
H33 H 0.5288(3) 0.2478(3) 0.40828(18) 0.0644(14) Uiso 1.000000 R .
H32 H 0.4819(4) 0.1062(3) 0.4072(2) 0.0718(15) Uiso 1.000000 R .
H31 H 0.5807(4) 0.0063(3) 0.4592(2) 0.0776(16) Uiso 1.000000 R .
H30 H 0.7396(4) 0.0416(3) 0.4996(2) 0.0745(16) Uiso 1.000000 R .
H29 H 0.7919(3) 0.1786(3) 0.49541(19) 0.0626(13) Uiso 1.000000 R .
H5 H 0.9463(3) 0.3333(3) 0.6536(2) 0.0660(14) Uiso 1.000000 R .
H3 H 0.8582(3) 0.3974(3) 0.4909(2) 0.0657(14) Uiso 1.000000 R .
H41 H 0.5873(3) 0.4312(3) 0.6970(2) 0.0696(15) Uiso 1.000000 R .
H42 H 0.6168(4) 0.5761(3) 0.7034(2) 0.0801(17) Uiso 1.000000 R .
H43 H 0.6265(4) 0.6521(3) 0.6234(2) 0.0802(17) Uiso 1.000000 R .
H44 H 0.6061(4) 0.5871(3) 0.5367(2) 0.0885(18) Uiso 1.000000 R .
H45 H 0.5784(4) 0.4431(3) 0.52866(19) 0.0703(15) Uiso 1.000000 R .
H27 H 0.6319(4) 0.4667(3) 0.4113(2) 0.0723(15) Uiso 1.000000 R .
H26 H 0.6773(4) 0.5321(4) 0.3348(2) 0.0942(19) Uiso 1.000000 R .
H25 H 0.7862(4) 0.4668(4) 0.2909(2) 0.0912(19) Uiso 1.000000 R .
H24 H 0.8478(4) 0.3383(4) 0.3224(2) 0.0927(19) Uiso 1.000000 R .
H23 H 0.8048(4) 0.2747(3) 0.3995(2) 0.0770(16) Uiso 1.000000 R .
H58 H 0.5059(4) 0.3173(4) 0.8272(2) 0.099(2) Uiso 1.000000 R .
H57 H 0.5655(6) 0.2499(6) 0.9136(3) 0.143(3) Uiso 1.000000 R .
H56 H 0.6177(6) 0.1150(7) 0.9139(4) 0.150(4) Uiso 1.000000 R .
H55 H 0.6038(6) 0.0402(6) 0.8307(4) 0.160(4) Uiso 1.000000 R .
H54 H 0.5445(5) 0.1067(4) 0.7445(3) 0.116(3) Uiso 1.000000 R .
H48 H 0.4280(4) 0.1169(4) 0.6455(3) 0.099(2) Uiso 1.000000 R .
H49 H 0.2881(6) 0.0448(5) 0.6105(3) 0.135(3) Uiso 1.000000 R .
H50 H 0.1472(6) 0.0951(6) 0.6243(3) 0.147(3) Uiso 1.000000 R .
H51 H 0.1394(5) 0.2246(6) 0.6652(3) 0.130(3) Uiso 1.000000 R .
H52 H 0.2768(4) 0.3006(4) 0.6984(2) 0.094(2) Uiso 1.000000 R .
H20 H 0.8046(4) 0.0923(3) 0.6379(2) 0.0789(16) Uiso 1.000000 R .
H19 H 0.9182(5) -0.0127(4) 0.6593(3) 0.105(2) Uiso 1.000000 R .
H18 H 1.0591(5) 0.0118(4) 0.7220(3) 0.105(2) Uiso 1.000000 R .
H17 H 1.0887(4) 0.1419(4) 0.7641(3) 0.096(2) Uiso 1.000000 R .
H16 H 0.9761(3) 0.2469(3) 0.7450(2) 0.0748(16) Uiso 1.000000 R .
H10 H 0.8195(4) 0.4183(3) 0.6982(2) 0.0779(16) Uiso 1.000000 R .
H11 H 0.8147(4) 0.4929(3) 0.7803(3) 0.0942(19) Uiso 1.000000 R .
H12 H 0.7859(4) 0.4257(4) 0.8593(2) 0.0899(18) Uiso 1.000000 R .
H13 H 0.7596(4) 0.2817(4) 0.8569(2) 0.0842(17) Uiso 1.000000 R .
H14 H 0.7717(3) 0.2056(3) 0.77681(19) 0.0669(14) Uiso 1.000000 R .
H8 H 0.7401(3) 0.2197(2) 0.66586(17) 0.0506(11) Uiso 1.000000 R .
H21 H 0.6274(3) 0.3530(3) 0.47074(17) 0.0530(12) Uiso 1.000000 R .
H46a H 0.5741(3) 0.2023(3) 0.66774(17) 0.0556(12) Uiso 1.000000 R .
H46b H 0.6228(3) 0.2825(3) 0.69802(17) 0.0556(12) Uiso 1.000000 R .
H7a H 1.0426(4) 0.3873(4) 0.5470(3) 0.134(3) Uiso 1.000000 R .
H7b H 1.0517(4) 0.4121(4) 0.6114(3) 0.134(3) Uiso 1.000000 R .
H7c H 1.0039(4) 0.4747(4) 0.5631(3) 0.134(3) Uiso 1.000000 R .
H59a H 0.6713(7) 0.1972(8) 0.2887(5) 0.156(5) Uiso 0.730(5) R P
H59b H 0.6564(7) 0.1457(8) 0.3415(5) 0.156(5) Uiso 0.730(5) R P


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 2.4423(12) . y
Ru1 N1 2.141(3) . y
Ru1 C35 2.068(4) . y
Ru1 C28 2.108(4) . y
Ru1 C29 2.248(4) . y
Ru1 C33 2.130(4) . y
Ru1 C30 2.257(5) . y
Ru1 C32 2.183(5) . y
Ru1 C31 2.196(4) . y
P1 N1 1.608(3) . ?
P1 C40 1.805(4) . ?
P1 C34 1.778(4) . ?
P1 C46 1.815(4) . ?
P2 O1 1.481(3) . ?
P2 C46 1.820(4) . ?
P2 C53 1.815(5) . ?
P2 C47 1.789(5) . ?
N1 C1 1.436(5) . ?
Cl3 C59 1.657(10) . ?
C8 C6 1.519(5) . ?
C8 C15 1.526(6) . ?
C8 C9 1.528(6) . ?
C1 C2 1.423(6) . ?
C1 C6 1.398(6) . ?
C40 C45 1.383(6) . ?
C40 C41 1.377(6) . ?
C34 C35 1.408(6) . ?
C34 C39 1.391(6) . ?
C35 C36 1.402(6) . ?
C2 C21 1.531(6) . ?
C2 C3 1.394(6) . ?
C28 C21 1.524(6) . ?
C28 C29 1.446(6) . ?
C28 C33 1.413(6) . ?
C21 C22 1.517(6) . ?
C6 C5 1.396(6) . ?
C22 C23 1.381(6) . ?
C22 C27 1.377(6) . ?
C39 C38 1.382(7) . ?
C15 C16 1.388(6) . ?
C15 C20 1.383(6) . ?
C9 C14 1.384(6) . ?
C9 C10 1.383(6) . ?
C5 C4 1.379(6) . ?
Cl2 C59 1.562(11) . ?
C29 C30 1.375(6) . ?
C3 C4 1.375(6) . ?
C53 C54 1.365(7) . ?
C53 C58 1.373(7) . ?
C33 C32 1.412(7) . ?
C45 C44 1.386(6) . ?
C14 C13 1.379(6) . ?
C4 C7 1.526(7) . ?
C30 C31 1.427(7) . ?
C41 C42 1.396(6) . ?
C38 C37 1.386(7) . ?
C32 C31 1.379(7) . ?
C16 C17 1.381(7) . ?
C36 C37 1.379(7) . ?
C42 C43 1.364(7) . ?
C47 C52 1.392(7) . ?
C47 C48 1.364(7) . ?
C23 C24 1.379(7) . ?
C20 C19 1.390(7) . ?
C27 C26 1.388(7) . ?
C43 C44 1.352(7) . ?
C13 C12 1.372(7) . ?
C25 C24 1.354(8) . ?
C25 C26 1.376(8) . ?
C17 C18 1.359(8) . ?
C10 C11 1.385(7) . ?
C11 C12 1.354(8) . ?
C52 C51 1.381(8) . ?
C48 C49 1.388(8) . ?
C18 C19 1.363(9) . ?
C54 C55 1.381(9) . ?
C58 C57 1.390(9) . ?
C51 C50 1.353(10) . ?
C57 C56 1.340(11) . ?
C56 C55 1.358(11) . ?
C49 C50 1.349(10) . ?

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 Ru1 Cl1 88.79(9) . . y
C35 Ru1 Cl1 88.83(12) . . y
C35 Ru1 N1 83.09(14) . . y
C28 Ru1 Cl1 152.75(12) . . y
C28 Ru1 N1 85.13(14) . . y
C28 Ru1 C35 116.64(16) . . y
C29 Ru1 Cl1 115.44(12) . . y
C29 Ru1 N1 92.23(14) . . y
C29 Ru1 C35 155.25(16) . . y
C29 Ru1 C28 38.62(16) . . y
C33 Ru1 Cl1 159.74(13) . . y
C33 Ru1 N1 111.28(15) . . y
C33 Ru1 C35 90.81(17) . . y
C33 Ru1 C28 38.95(16) . . y
C33 Ru1 C29 68.20(17) . . y
C30 Ru1 Cl1 92.76(13) . . y
C30 Ru1 N1 120.38(16) . . y
C30 Ru1 C35 156.49(18) . . y
C30 Ru1 C28 68.00(17) . . y
C30 Ru1 C29 35.55(16) . . y
C30 Ru1 C33 79.73(18) . . y
C32 Ru1 Cl1 121.61(14) . . y
C32 Ru1 N1 149.37(16) . . y
C32 Ru1 C35 93.04(18) . . y
C32 Ru1 C28 69.45(17) . . y
C32 Ru1 C29 78.67(17) . . y
C32 Ru1 C33 38.19(17) . . y
C32 Ru1 C30 66.27(19) . . y
C31 Ru1 Cl1 94.40(15) . . y
C31 Ru1 N1 157.56(16) . . y
C31 Ru1 C35 119.13(18) . . y
C31 Ru1 C28 81.91(17) . . y
C31 Ru1 C29 66.35(17) . . y
C31 Ru1 C33 68.22(19) . . y
C31 Ru1 C30 37.36(18) . . y
C31 Ru1 C32 36.72(18) . . y
C40 P1 N1 111.91(18) . . ?
C34 P1 N1 103.58(18) . . ?
C34 P1 C40 113.1(2) . . ?
C46 P1 N1 113.68(18) . . ?
C46 P1 C40 108.54(19) . . ?
C46 P1 C34 105.86(19) . . ?
C46 P2 O1 114.16(19) . . ?
C53 P2 O1 111.9(2) . . ?
C53 P2 C46 101.3(2) . . ?
C47 P2 O1 111.6(2) . . ?
C47 P2 C46 111.4(2) . . ?
C47 P2 C53 105.7(2) . . ?
P1 N1 Ru1 115.08(17) . . ?
C1 N1 Ru1 119.3(2) . . ?
C1 N1 P1 125.1(3) . . ?
C15 C8 C6 110.7(3) . . ?
C9 C8 C6 115.4(3) . . ?
C9 C8 C15 110.9(3) . . ?
C2 C1 N1 117.8(4) . . ?
C6 C1 N1 123.4(3) . . ?
C6 C1 C2 118.6(4) . . ?
C45 C40 P1 117.0(3) . . ?
C41 C40 P1 123.2(3) . . ?
C41 C40 C45 119.8(4) . . ?
C35 C34 P1 114.2(3) . . ?
C39 C34 P1 122.1(3) . . ?
C39 C34 C35 123.5(4) . . ?
C34 C35 Ru1 119.6(3) . . ?
C36 C35 Ru1 125.3(3) . . ?
C36 C35 C34 115.1(4) . . ?
C21 C2 C1 119.3(4) . . ?
C3 C2 C1 119.2(4) . . ?
C3 C2 C21 121.4(4) . . ?
C21 C28 Ru1 119.3(3) . . ?
C29 C28 Ru1 75.9(2) . . ?
C29 C28 C21 122.2(4) . . ?
C33 C28 Ru1 71.4(2) . . ?
C33 C28 C21 119.2(4) . . ?
C33 C28 C29 118.4(4) . . ?
C28 C21 C2 109.4(3) . . ?
C22 C21 C2 114.4(3) . . ?
C22 C21 C28 112.0(3) . . ?
C1 C6 C8 122.1(4) . . ?
C5 C6 C8 118.9(4) . . ?
C5 C6 C1 118.8(4) . . ?
C23 C22 C21 122.7(4) . . ?
C27 C22 C21 119.9(4) . . ?
C27 C22 C23 117.5(4) . . ?
C38 C39 C34 119.5(5) . . ?
C16 C15 C8 122.8(4) . . ?
C20 C15 C8 119.4(4) . . ?
C20 C15 C16 117.9(4) . . ?
C14 C9 C8 119.2(4) . . ?
C10 C9 C8 123.6(4) . . ?
C10 C9 C14 117.2(4) . . ?
C4 C5 C6 123.2(4) . . ?
P2 C46 P1 124.8(2) . . ?
C28 C29 Ru1 65.4(2) . . ?
C30 C29 Ru1 72.6(3) . . ?
C30 C29 C28 120.0(4) . . ?
C4 C3 C2 122.3(4) . . ?
C54 C53 P2 123.2(4) . . ?
C58 C53 P2 118.2(4) . . ?
C58 C53 C54 118.6(5) . . ?
C28 C33 Ru1 69.7(2) . . ?
C32 C33 Ru1 72.9(3) . . ?
C32 C33 C28 119.9(4) . . ?
C44 C45 C40 119.7(4) . . ?
C13 C14 C9 121.8(5) . . ?
C3 C4 C5 117.3(4) . . ?
C7 C4 C5 121.1(4) . . ?
C7 C4 C3 121.4(4) . . ?
C29 C30 Ru1 71.9(3) . . ?
C31 C30 Ru1 69.0(3) . . ?
C31 C30 C29 120.4(5) . . ?
C42 C41 C40 119.2(4) . . ?
C37 C38 C39 118.4(5) . . ?
C33 C32 Ru1 68.9(2) . . ?
C31 C32 Ru1 72.1(3) . . ?
C31 C32 C33 120.8(5) . . ?
C17 C16 C15 121.3(5) . . ?
C37 C36 C35 121.6(5) . . ?
C43 C42 C41 120.4(5) . . ?
C52 C47 P2 116.5(4) . . ?
C48 C47 P2 124.5(4) . . ?
C48 C47 C52 119.0(5) . . ?
C24 C23 C22 121.5(5) . . ?
C30 C31 Ru1 73.6(3) . . ?
C32 C31 Ru1 71.1(3) . . ?
C32 C31 C30 119.8(5) . . ?
C19 C20 C15 120.0(5) . . ?
C26 C27 C22 121.5(5) . . ?
C44 C43 C42 120.3(4) . . ?
C12 C13 C14 119.6(5) . . ?
C43 C44 C45 120.6(5) . . ?
C26 C25 C24 120.4(5) . . ?
C36 C37 C38 121.9(5) . . ?
C18 C17 C16 120.2(6) . . ?
C25 C24 C23 120.0(5) . . ?
C25 C26 C27 119.1(5) . . ?
C11 C10 C9 120.8(5) . . ?
C12 C11 C10 120.8(5) . . ?
C11 C12 C13 119.7(5) . . ?
C51 C52 C47 120.3(6) . . ?
C49 C48 C47 119.4(6) . . ?
C19 C18 C17 119.6(5) . . ?
C55 C54 C53 121.3(7) . . ?
C18 C19 C20 121.1(6) . . ?
C57 C58 C53 120.2(7) . . ?
C50 C51 C52 119.8(7) . . ?
C56 C57 C58 119.4(7) . . ?
C55 C56 C57 121.8(7) . . ?
C50 C49 C48 121.2(7) . . ?
C49 C50 C51 120.3(7) . . ?
C56 C55 C54 118.7(8) . . ?
Cl2 C59 Cl3 123.3(8) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 250.9 42.7 '1 DCM'
2 0.174 0.451 0.517 9.9 0.0 ?
3 0.500 0.500 0.000 250.9 42.7 '1 DCM'
4 0.326 0.951 0.983 9.9 0.0 ?
5 0.674 0.049 0.017 9.9 0.0 ?
6 0.826 0.549 0.483 9.9 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_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_compound_5
_database_code_depnum_ccdc_archive 'CCDC 2302664'
loop_
_audit_author_name
_audit_author_address
'Rani Gourkhede'
;IIT Bombay
India
;
_audit_update_record             
;
2024-05-22 deposited with the CCDC.	2024-05-29 downloaded from the CCDC.
;
_audit_creation_date             2024-05-21
_audit_creation_method           
;
Olex2 1.5-dev
(compiled 2024.05.15 svn.r971b711c for OlexSys, GUI svn.r6697)
;
_chemical_formula_moiety         'C66 H61 N5 P2 Ru, 1.6(C H2 Cl2), 2(B F4)'
_chemical_formula_sum            'C67.6 H64.2 B2 Cl3.2 F8 N5 P2 Ru'
_chemical_formula_weight         1396.793
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
B 0.00156 0.00068 2.05450 1.33260 1.09790 0.70680 23.21850 1.02100 60.34980
0.14030 -0.19320 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
C 0.00313 0.00162 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Cl 0.14908 0.15974 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55740 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
F 0.01756 0.01033 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.27760 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.00612 0.00332 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
P 0.10265 0.09519 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11490 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Ru -1.23864 0.84050 19.26740 12.91820 4.86337 1.56756 0.80852 8.43467 24.79970
94.29280 5.37874 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   13.422(4)
_cell_length_b                   21.209(5)
_cell_length_c                   24.410(7)
_cell_angle_alpha                90
_cell_angle_beta                 99.495(11)
_cell_angle_gamma                90
_cell_volume                     6854(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9615
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.16
_cell_measurement_theta_min      2.30
_exptl_absorpt_coefficient_mu    0.465
_exptl_absorpt_correction_T_max  0.6572
_exptl_absorpt_correction_T_min  0.5780
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1440 before and 0.1190 after correction.
The Ratio of minimum to maximum transmission is 0.8795.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_description       block
_exptl_crystal_F_000             2860.273
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.068
_exptl_crystal_size_min          0.036
_diffrn_reflns_av_R_equivalents  0.1602
_diffrn_reflns_av_unetI/netI     0.0847
_diffrn_reflns_Laue_measured_fraction_full 0.9995
_diffrn_reflns_Laue_measured_fraction_max 0.9995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            155476
_diffrn_reflns_point_group_measured_fraction_full 0.9995
_diffrn_reflns_point_group_measured_fraction_max 0.9995
_diffrn_reflns_theta_full        24.9998
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.89
_diffrn_ambient_temperature      150.00
_diffrn_measured_fraction_theta_full 0.9995
_diffrn_measured_fraction_theta_max 0.9995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              15
_reflns_limit_h_min              -15
_reflns_limit_k_max              25
_reflns_limit_k_min              0
_reflns_limit_l_max              28
_reflns_limit_l_min              0
_reflns_number_gt                9478
_reflns_number_total             12061
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.7060
_refine_diff_density_min         -0.6274
_refine_diff_density_rms         0.1035
_refine_ls_d_res_high            0.8409
_refine_ls_d_res_low             10.7714
_refine_ls_goodness_of_fit_ref   1.0572
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    117
_refine_ls_number_parameters     861
_refine_ls_number_reflns         12061
_refine_ls_number_restraints     106
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0480
_refine_ls_restrained_S_all      1.0523
_refine_ls_shift/su_max          -0.0006
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0629P)²+5.3153P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1219
_refine_ls_wR_factor_ref         0.1342
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F1-B1 \\sim F1a-B1a
 with sigma of 0.02
 F3-B1 \\sim F3a-B1a
 with sigma of 0.02
 F2-B1 \\sim F2a-B1a
 with sigma of 0.02
 F4-B1 \\sim F4a-B1a
 with sigma of 0.02
 F1-F3 \\sim F1a-F3a
 with sigma of 0.04
 F1-F2 \\sim F1a-F2a
 with sigma of 0.04
 F1-F4 \\sim F1a-F4a
 with sigma of 0.04
 F3-F2 \\sim F3a-F2a
 with sigma of 0.04
 F3-F4 \\sim F3a-F4a
 with sigma of 0.04
 F2-F4 \\sim F2a-F4a
 with sigma of 0.04
 F1a-F3a \\sim F1a-F2a \\sim F1a-F4a \\sim F3a-F2a \\sim F3a-F4a \\sim F2a-F4a
 with sigma of 0.002
 B1a-F1a \\sim B1a-F3a \\sim B1a-F2a \\sim B1a-F4a
 with sigma of 0.001
 F1-F3 \\sim F1-F2 \\sim F1-F4 \\sim F3-F2 \\sim F3-F4 \\sim F2-F4
 with sigma of 0.002
 B1-F1 \\sim B1-F3 \\sim B1-F2 \\sim B1-F4
 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
B1 \\sim B1a: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
4. Rigid body (RIGU) restrains
 F1a, B1a, F3a, F2a, F4a
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F2, F1, B1, F3, F4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: Cl4(0.8) Cl3(0.8) F1(0.8) Cl1(0.8) Cl2(0.8) F3(0.8) F2(0.8)
 F4(0.8) C68(0.8) H68a(0.8) H68b(0.8) B1(0.8) C67(0.8) H67a(0.8) H67b(0.8)
 B1a(0.2) F1a(0.2) F3a(0.2) F2a(0.2) F4a(0.2)
6.a Ternary CH refined with riding coordinates:
 C8(H8), C21(H21)
6.b Secondary CH2 refined with riding coordinates:
 C48(H48a,H48b), C68(H68a,H68b), C67(H67a,H67b)
6.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C3(H3), C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C16(H16),
 C17(H17), C18(H18), C19(H19), C20(H20), C33(H33), C32(H32), C31(H31), C30(H30),
  C29(H29), C27(H27), C26(H26), C25(H25), C24(H24), C23(H23), C54(H54),
 C53(H53), C52(H52), C51(H51), C50(H50), C60(H60), C59(H59), C58(H58), C57(H57),
  C56(H56), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41), C47(H47),
 C46(H46), C45(H45), C44(H44), C43(H43)
6.d Idealised Me refined as rotating group:
 C7(H7a,H7b,H7c), C35(H35a,H35b,H35c), C64(H64a,H64b,H64c), C66(H66a,H66b,
 H66c), C62(H62a,H62b,H62c)
;
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_group
Ru1 Ru 0.610614(19) 0.634136(11) 0.727325(10) 0.02088(9) Uani 1.000000 . . . .
Cl4 Cl 1.19827(18) 0.37526(10) 0.94697(9) 0.0943(6) Uani 0.800000 . . P 1
P2 P 0.44657(6) 0.66161(4) 0.72235(3) 0.02271(19) Uani 1.000000 . . . .
P1 P 0.54396(6) 0.75968(4) 0.65866(4) 0.02385(19) Uani 1.000000 . . . .
Cl3 Cl 1.0934(2) 0.48420(10) 0.89530(11) 0.1154(8) Uani 0.800000 . . P 1
F6 F 0.5051(2) 0.57205(13) 0.31504(12) 0.0725(8) Uani 1.000000 . . . .
F8 F 0.5367(3) 0.61049(15) 0.40082(12) 0.0875(10) Uani 1.000000 . . . .
F5 F 0.6410(2) 0.63303(14) 0.34249(13) 0.0779(9) Uani 1.000000 . . . .
F7 F 0.4869(3) 0.67564(14) 0.32803(18) 0.1101(13) Uani 1.000000 . . . .
F1 F 0.7767(3) 0.3076(2) 0.82875(13) 0.0576(14) Uani 0.800000 D U P 1
Cl1 Cl 0.66817(18) 0.53559(9) 0.92131(9) 0.0976(7) Uani 0.800000 . . P 1
Cl2 Cl 0.66468(19) 0.42509(12) 0.98905(10) 0.1183(9) Uani 0.800000 . . P 1
N1 N 0.76670(19) 0.65539(12) 0.71008(11) 0.0220(6) Uani 1.000000 . . . .
C5 C 0.9961(2) 0.56491(15) 0.69233(14) 0.0272(7) Uani 1.000000 . . . .
H5 H 1.0177(2) 0.53652(15) 0.66653(14) 0.0326(9) Uiso 1.000000 R . . .
N2 N 0.6367(2) 0.71802(12) 0.68998(11) 0.0245(6) Uani 1.000000 . . . .
N4 N 0.5798(2) 0.59062(13) 0.65338(12) 0.0279(6) Uani 1.000000 . . . .
N5 N 0.6406(2) 0.67555(12) 0.80288(12) 0.0262(6) Uani 1.000000 . . . .
N3 N 0.6167(2) 0.54698(13) 0.76349(12) 0.0283(6) Uani 1.000000 . . . .
F3 F 0.8636(4) 0.38122(13) 0.8826(2) 0.0769(16) Uani 0.800000 D U P 1
C1 C 0.8680(2) 0.63274(14) 0.71835(14) 0.0230(7) Uani 1.000000 . . . .
C2 C 0.9341(3) 0.64881(15) 0.76716(14) 0.0254(7) Uani 1.000000 . . . .
C3 C 1.0296(3) 0.62166(16) 0.77738(15) 0.0294(8) Uani 1.000000 . . . .
H3 H 1.0737(3) 0.63208(16) 0.81070(15) 0.0353(9) Uiso 1.000000 R . . .
C4 C 1.0626(2) 0.57962(15) 0.74029(14) 0.0279(8) Uani 1.000000 . . . .
C6 C 0.8989(2) 0.59007(14) 0.68032(13) 0.0243(7) Uani 1.000000 . . . .
C8 C 0.8292(3) 0.57262(15) 0.62647(14) 0.0270(7) Uani 1.000000 . . . .
H8 H 0.7593(3) 0.58360(15) 0.63239(14) 0.0324(9) Uiso 1.000000 R . . .
C9 C 0.8284(3) 0.50184(16) 0.61542(15) 0.0338(8) Uani 1.000000 . . . .
C10 C 0.7652(3) 0.46302(18) 0.64076(18) 0.0464(10) Uani 1.000000 . . . .
H10 H 0.7243(3) 0.48132(18) 0.66479(18) 0.0557(12) Uiso 1.000000 R . . .
C11 C 0.7608(4) 0.3992(2) 0.6318(2) 0.0604(13) Uani 1.000000 . . . .
H11 H 0.7170(4) 0.3736(2) 0.6493(2) 0.0724(16) Uiso 1.000000 R . . .
C12 C 0.8198(4) 0.3727(2) 0.5977(2) 0.0643(14) Uani 1.000000 . . . .
H12 H 0.8161(4) 0.3286(2) 0.5910(2) 0.0772(17) Uiso 1.000000 R . . .
C13 C 0.8842(4) 0.4085(2) 0.5728(2) 0.0620(14) Uani 1.000000 . . . .
H13 H 0.9257(4) 0.3890(2) 0.5497(2) 0.0744(16) Uiso 1.000000 R . . .
C14 C 0.8891(3) 0.47410(19) 0.58137(17) 0.0474(11) Uani 1.000000 . . . .
H14 H 0.9335(3) 0.49916(19) 0.56400(17) 0.0569(13) Uiso 1.000000 R . . .
C15 C 0.8485(3) 0.61160(16) 0.57653(14) 0.0304(8) Uani 1.000000 . . . .
C16 C 0.7868(3) 0.60152(18) 0.52514(15) 0.0387(9) Uani 1.000000 . . . .
H16 H 0.7342(3) 0.57112(18) 0.52223(15) 0.0465(11) Uiso 1.000000 R . . .
C17 C 0.8014(3) 0.6353(2) 0.47836(17) 0.0490(11) Uani 1.000000 . . . .
H17 H 0.7600(3) 0.6273(2) 0.44358(17) 0.0588(13) Uiso 1.000000 R . . .
C18 C 0.8760(3) 0.6807(2) 0.48250(17) 0.0480(10) Uani 1.000000 . . . .
H18 H 0.8859(3) 0.7041(2) 0.45065(17) 0.0576(12) Uiso 1.000000 R . . .
C19 C 0.9365(3) 0.69195(19) 0.53323(17) 0.0451(10) Uani 1.000000 . . . .
H19 H 0.9873(3) 0.72354(19) 0.53621(17) 0.0541(12) Uiso 1.000000 R . . .
C20 C 0.9233(3) 0.65731(17) 0.57978(15) 0.0338(8) Uani 1.000000 . . . .
H20 H 0.9660(3) 0.66495(17) 0.61424(15) 0.0406(10) Uiso 1.000000 R . . .
C7 C 1.1654(3) 0.55004(17) 0.75349(17) 0.0375(9) Uani 1.000000 . . . .
H7a H 1.1636(5) 0.5153(8) 0.7798(8) 0.0562(13) Uiso 1.000000 GR . . .
H7b H 1.1852(8) 0.5338(10) 0.7193(2) 0.0562(13) Uiso 1.000000 GR . . .
H7c H 1.2145(4) 0.5817(3) 0.7700(10) 0.0562(13) Uiso 1.000000 GR . . .
C21 C 0.9019(3) 0.69558(16) 0.80791(14) 0.0305(8) Uani 1.000000 . . . .
H21 H 0.8267(3) 0.69265(16) 0.80407(14) 0.0366(10) Uiso 1.000000 R . . .
C28 C 0.9267(3) 0.76393(16) 0.79506(15) 0.0321(8) Uani 1.000000 . . . .
C33 C 0.8676(3) 0.81189(18) 0.81187(16) 0.0429(10) Uani 1.000000 . . . .
H33 H 0.8119(3) 0.80166(18) 0.82964(16) 0.0515(12) Uiso 1.000000 R . . .
C32 C 0.8898(4) 0.87465(19) 0.80276(19) 0.0547(12) Uani 1.000000 . . . .
H32 H 0.8501(4) 0.90700(19) 0.81525(19) 0.0657(15) Uiso 1.000000 R . . .
C31 C 0.9684(4) 0.89044(19) 0.77599(18) 0.0526(12) Uani 1.000000 . . . .
H31 H 0.9828(4) 0.93345(19) 0.76978(18) 0.0632(14) Uiso 1.000000 R . . .
C30 C 1.0265(3) 0.84308(18) 0.75806(17) 0.0453(10) Uani 1.000000 . . . .
H30 H 1.0807(3) 0.85345(18) 0.73910(17) 0.0544(12) Uiso 1.000000 R . . .
C29 C 1.0052(3) 0.78035(17) 0.76797(15) 0.0366(9) Uani 1.000000 . . . .
H29 H 1.0456(3) 0.74813(17) 0.75580(15) 0.0439(10) Uiso 1.000000 R . . .
C22 C 0.9448(3) 0.67745(17) 0.86758(15) 0.0341(8) Uani 1.000000 . . . .
C27 C 1.0206(3) 0.71126(19) 0.90095(15) 0.0393(9) Uani 1.000000 . . . .
H27 H 1.0467(3) 0.74844(19) 0.88685(15) 0.0471(11) Uiso 1.000000 R . . .
C26 C 1.0585(3) 0.6915(2) 0.95429(17) 0.0503(11) Uani 1.000000 . . . .
H26 H 1.1100(3) 0.7153(2) 0.97654(17) 0.0603(13) Uiso 1.000000 R . . .
C25 C 1.0224(4) 0.6380(2) 0.97519(18) 0.0602(13) Uani 1.000000 . . . .
H25 H 1.0487(4) 0.6244(2) 1.01181(18) 0.0723(15) Uiso 1.000000 R . . .
C24 C 0.9476(4) 0.6038(2) 0.9428(2) 0.0671(14) Uani 1.000000 . . . .
H24 H 0.9227(4) 0.5664(2) 0.9572(2) 0.0805(17) Uiso 1.000000 R . . .
C23 C 0.9083(4) 0.6235(2) 0.88954(18) 0.0537(12) Uani 1.000000 . . . .
H23 H 0.8560(4) 0.5998(2) 0.86786(18) 0.0645(14) Uiso 1.000000 R . . .
C34 C 0.7370(2) 0.70919(15) 0.68719(13) 0.0235(7) Uani 1.000000 . . . .
C35 C 0.7993(3) 0.75684(16) 0.66312(15) 0.0322(8) Uani 1.000000 . . . .
H35a H 0.8682(5) 0.7408(5) 0.6648(9) 0.0483(12) Uiso 1.000000 GR . . .
H35b H 0.7696(10) 0.7649(8) 0.6243(3) 0.0483(12) Uiso 1.000000 GR . . .
H35c H 0.8010(14) 0.7961(4) 0.6844(6) 0.0483(12) Uiso 1.000000 GR . . .
C48 C 0.4477(3) 0.74578(15) 0.70032(14) 0.0272(7) Uani 1.000000 . . . .
H48a H 0.3809(3) 0.75691(15) 0.67873(14) 0.0326(9) Uiso 1.000000 R . . .
H48b H 0.4598(3) 0.77314(15) 0.73361(14) 0.0326(9) Uiso 1.000000 R . . .
C49 C 0.3511(2) 0.62171(15) 0.67208(14) 0.0268(7) Uani 1.000000 . . . .
C54 C 0.3604(3) 0.55692(16) 0.66671(15) 0.0319(8) Uani 1.000000 . . . .
H54 H 0.4145(3) 0.53529(16) 0.68893(15) 0.0383(10) Uiso 1.000000 R . . .
C53 C 0.2909(3) 0.52334(19) 0.62896(17) 0.0426(10) Uani 1.000000 . . . .
H53 H 0.2975(3) 0.47898(19) 0.62555(17) 0.0512(12) Uiso 1.000000 R . . .
C52 C 0.2129(3) 0.5546(2) 0.59670(18) 0.0506(11) Uani 1.000000 . . . .
H52 H 0.1666(3) 0.5321(2) 0.57016(18) 0.0607(13) Uiso 1.000000 R . . .
C51 C 0.2016(3) 0.6187(2) 0.60273(18) 0.0515(11) Uani 1.000000 . . . .
H51 H 0.1465(3) 0.6399(2) 0.58092(18) 0.0618(13) Uiso 1.000000 R . . .
C50 C 0.2702(3) 0.65241(19) 0.64052(16) 0.0398(9) Uani 1.000000 . . . .
H50 H 0.2617(3) 0.69651(19) 0.64473(16) 0.0477(11) Uiso 1.000000 R . . .
C55 C 0.3884(2) 0.66768(15) 0.78444(14) 0.0272(8) Uani 1.000000 . . . .
C60 C 0.4255(3) 0.63078(16) 0.83039(15) 0.0340(8) Uani 1.000000 . . . .
H60 H 0.4816(3) 0.60379(16) 0.82938(15) 0.0408(10) Uiso 1.000000 R . . .
C59 C 0.3810(3) 0.63321(18) 0.87748(16) 0.0395(9) Uani 1.000000 . . . .
H59 H 0.4064(3) 0.60788(18) 0.90877(16) 0.0474(11) Uiso 1.000000 R . . .
C58 C 0.2998(3) 0.67231(19) 0.87902(16) 0.0433(10) Uani 1.000000 . . . .
H58 H 0.2685(3) 0.67334(19) 0.91119(16) 0.0519(12) Uiso 1.000000 R . . .
C57 C 0.2634(3) 0.71025(18) 0.83393(16) 0.0408(9) Uani 1.000000 . . . .
H57 H 0.2082(3) 0.73782(18) 0.83560(16) 0.0490(11) Uiso 1.000000 R . . .
C56 C 0.3069(3) 0.70808(17) 0.78682(16) 0.0343(8) Uani 1.000000 . . . .
H56 H 0.2817(3) 0.73400(17) 0.75589(16) 0.0411(10) Uiso 1.000000 R . . .
C36 C 0.5754(3) 0.84165(15) 0.65873(15) 0.0295(8) Uani 1.000000 . . . .
C37 C 0.6162(3) 0.86859(17) 0.70889(18) 0.0386(9) Uani 1.000000 . . . .
H37 H 0.6251(3) 0.84413(17) 0.74194(18) 0.0464(11) Uiso 1.000000 R . . .
C38 C 0.6441(3) 0.93180(18) 0.7107(2) 0.0538(12) Uani 1.000000 . . . .
H38 H 0.6727(3) 0.95071(18) 0.7450(2) 0.0645(14) Uiso 1.000000 R . . .
C39 C 0.6300(4) 0.96679(19) 0.6626(2) 0.0624(14) Uani 1.000000 . . . .
H39 H 0.6481(4) 1.01012(19) 0.6641(2) 0.0748(17) Uiso 1.000000 R . . .
C40 C 0.5902(4) 0.9403(2) 0.6126(2) 0.0650(14) Uani 1.000000 . . . .
H40 H 0.5827(4) 0.9648(2) 0.5797(2) 0.0779(17) Uiso 1.000000 R . . .
C41 C 0.5610(3) 0.87739(18) 0.61021(18) 0.0458(10) Uani 1.000000 . . . .
H41 H 0.5316(3) 0.85897(18) 0.57587(18) 0.0549(12) Uiso 1.000000 R . . .
C42 C 0.5000(3) 0.73584(15) 0.58821(13) 0.0271(7) Uani 1.000000 . . . .
C47 C 0.4016(3) 0.74902(19) 0.56331(16) 0.0429(10) Uani 1.000000 . . . .
H47 H 0.3567(3) 0.76939(19) 0.58389(16) 0.0515(12) Uiso 1.000000 R . . .
C46 C 0.3691(3) 0.7324(2) 0.50855(17) 0.0558(12) Uani 1.000000 . . . .
H46 H 0.3016(3) 0.7408(2) 0.49157(17) 0.0669(14) Uiso 1.000000 R . . .
C45 C 0.4350(3) 0.7036(2) 0.47850(17) 0.0542(12) Uani 1.000000 . . . .
H45 H 0.4127(3) 0.6926(2) 0.44075(17) 0.0650(14) Uiso 1.000000 R . . .
C44 C 0.5336(3) 0.69070(19) 0.50327(16) 0.0438(10) Uani 1.000000 . . . .
H44 H 0.5787(3) 0.67076(19) 0.48250(16) 0.0526(12) Uiso 1.000000 R . . .
C43 C 0.5662(3) 0.70685(16) 0.55810(15) 0.0341(8) Uani 1.000000 . . . .
H43 H 0.6336(3) 0.69813(16) 0.57511(15) 0.0409(10) Uiso 1.000000 R . . .
C63 C 0.5558(3) 0.56379(17) 0.61343(16) 0.0353(8) Uani 1.000000 . . . .
C64 C 0.5232(4) 0.5291(2) 0.56226(18) 0.0623(14) Uani 1.000000 . . . .
H64a H 0.525(2) 0.4837(2) 0.5701(3) 0.093(2) Uiso 1.000000 GR . . .
H64b H 0.4540(10) 0.5413(12) 0.5465(7) 0.093(2) Uiso 1.000000 GR . . .
H64c H 0.5683(15) 0.5387(12) 0.5356(5) 0.093(2) Uiso 1.000000 GR . . .
C65 C 0.6507(3) 0.69665(16) 0.84633(15) 0.0325(8) Uani 1.000000 . . . .
C66 C 0.6615(4) 0.7217(2) 0.90268(17) 0.0574(13) Uani 1.000000 . . . .
H66a H 0.6025(11) 0.7098(13) 0.9192(5) 0.0861(19) Uiso 1.000000 GR . . .
H66b H 0.7227(13) 0.7044(12) 0.9251(4) 0.0861(19) Uiso 1.000000 GR . . .
H66c H 0.667(2) 0.7678(2) 0.9015(2) 0.0861(19) Uiso 1.000000 GR . . .
C61 C 0.6292(3) 0.49645(17) 0.77935(16) 0.0351(8) Uani 1.000000 . . . .
C62 C 0.6467(4) 0.43197(18) 0.7989(2) 0.0557(12) Uani 1.000000 . . . .
H62a H 0.7187(5) 0.4260(5) 0.8131(12) 0.0836(19) Uiso 1.000000 GR . . .
H62b H 0.6075(18) 0.4238(5) 0.8287(9) 0.0836(19) Uiso 1.000000 GR . . .
H62c H 0.625(2) 0.40268(18) 0.7682(4) 0.0836(19) Uiso 1.000000 GR . . .
F2 F 0.8198(3) 0.29085(18) 0.92010(11) 0.0800(11) Uani 0.800000 D U P 1
F4 F 0.9387(2) 0.29068(18) 0.86600(16) 0.0823(12) Uani 0.800000 D U P 1
C68 C 1.1211(5) 0.4056(3) 0.8874(3) 0.0730(19) Uani 0.800000 . . P 1
H68a H 1.1560(5) 0.4007(3) 0.8550(3) 0.088(2) Uiso 0.800000 R . P 1
H68b H 1.0574(5) 0.3812(3) 0.8801(3) 0.088(2) Uiso 0.800000 R . P 1
B2 B 0.5395(4) 0.6232(2) 0.3466(2) 0.0498(13) Uani 1.000000 . . . .
B1 B 0.8495(2) 0.31769(14) 0.87432(11) 0.0476(14) Uani 0.800000 D U P 1
C67 C 0.7385(5) 0.4770(3) 0.9609(3) 0.0725(19) Uani 0.800000 . . P 1
H67a H 0.7789(5) 0.4538(3) 0.9371(3) 0.087(2) Uiso 0.800000 R . P 1
H67b H 0.7861(5) 0.4973(3) 0.9912(3) 0.087(2) Uiso 0.800000 R . P 1
B1a B 0.8313(9) 0.3271(5) 0.8705(4) 0.058(4) Uani 0.200000 D U P 2
F1a F 0.7585(11) 0.3368(7) 0.9046(7) 0.094(4) Uani 0.200000 D U P 2
F3a F 0.7841(14) 0.3062(11) 0.8183(5) 0.076(6) Uani 0.200000 D U P 2
F2a F 0.8820(13) 0.3837(6) 0.8647(9) 0.054(4) Uani 0.200000 D U P 2
F4a F 0.9005(12) 0.2816(6) 0.8945(7) 0.097(5) Uani 0.200000 D U P 2


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 2.2615(10) . y
Ru1 N1 2.250(3) . y
Ru1 N2 2.055(3) . y
Ru1 N4 2.009(3) . y
Ru1 N5 2.023(3) . y
Ru1 N3 2.044(3) . y
Cl4 C68 1.762(8) . ?
P2 C48 1.865(3) . ?
P2 C49 1.829(3) . ?
P2 C55 1.820(3) . ?
P1 N2 1.612(3) . ?
P1 C48 1.796(3) . ?
P1 C36 1.789(3) . ?
P1 C42 1.796(3) . ?
Cl3 C68 1.724(7) . ?
F6 B2 1.366(5) . ?
F8 B2 1.358(6) . ?
F5 B2 1.398(6) . ?
F7 B2 1.355(6) . ?
F1 B1 1.3709(12) . ?
Cl1 C67 1.752(7) . ?
Cl2 C67 1.701(7) . ?
N1 C1 1.424(4) . ?
N1 C34 1.304(4) . ?
C5 H5 0.9500 . ?
C5 C4 1.385(5) . ?
C5 C6 1.396(5) . ?
N2 C34 1.373(4) . ?
N4 C63 1.129(4) . ?
N5 C65 1.138(4) . ?
N3 C61 1.142(4) . ?
F3 B1 1.3710(13) . ?
C1 C2 1.405(5) . ?
C1 C6 1.407(4) . ?
C2 C3 1.390(5) . ?
C2 C21 1.517(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.395(5) . ?
C4 C7 1.501(5) . ?
C6 C8 1.528(4) . ?
C8 H8 1.0000 . ?
C8 C9 1.525(5) . ?
C8 C15 1.530(5) . ?
C9 C10 1.398(6) . ?
C9 C14 1.387(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.371(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.362(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.365(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.408(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.401(5) . ?
C15 C20 1.389(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.389(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.381(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.385(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.389(5) . ?
C20 H20 0.9500 . ?
C7 H7a 0.9800 . ?
C7 H7b 0.9800 . ?
C7 H7c 0.9800 . ?
C21 H21 1.0000 . ?
C21 C28 1.532(5) . ?
C21 C22 1.525(5) . ?
C28 C33 1.393(5) . ?
C28 C29 1.378(5) . ?
C33 H33 0.9500 . ?
C33 C32 1.390(6) . ?
C32 H32 0.9500 . ?
C32 C31 1.370(6) . ?
C31 H31 0.9500 . ?
C31 C30 1.387(6) . ?
C30 H30 0.9500 . ?
C30 C29 1.390(5) . ?
C29 H29 0.9500 . ?
C22 C27 1.393(5) . ?
C22 C23 1.387(6) . ?
C27 H27 0.9500 . ?
C27 C26 1.383(6) . ?
C26 H26 0.9500 . ?
C26 C25 1.366(6) . ?
C25 H25 0.9500 . ?
C25 C24 1.377(7) . ?
C24 H24 0.9500 . ?
C24 C23 1.384(6) . ?
C23 H23 0.9500 . ?
C34 C35 1.493(5) . ?
C35 H35a 0.9800 . ?
C35 H35b 0.9800 . ?
C35 H35c 0.9800 . ?
C48 H48a 0.9900 . ?
C48 H48b 0.9900 . ?
C49 C54 1.388(5) . ?
C49 C50 1.386(5) . ?
C54 H54 0.9500 . ?
C54 C53 1.394(5) . ?
C53 H53 0.9500 . ?
C53 C52 1.373(6) . ?
C52 H52 0.9500 . ?
C52 C51 1.377(6) . ?
C51 H51 0.9500 . ?
C51 C50 1.390(5) . ?
C50 H50 0.9500 . ?
C55 C60 1.391(5) . ?
C55 C56 1.398(5) . ?
C60 H60 0.9500 . ?
C60 C59 1.381(5) . ?
C59 H59 0.9500 . ?
C59 C58 1.374(6) . ?
C58 H58 0.9500 . ?
C58 C57 1.386(6) . ?
C57 H57 0.9500 . ?
C57 C56 1.374(5) . ?
C56 H56 0.9500 . ?
C36 C37 1.380(5) . ?
C36 C41 1.392(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.391(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.376(7) . ?
C39 H39 0.9500 . ?
C39 C40 1.369(7) . ?
C40 H40 0.9500 . ?
C40 C41 1.388(6) . ?
C41 H41 0.9500 . ?
C42 C47 1.389(5) . ?
C42 C43 1.386(5) . ?
C47 H47 0.9500 . ?
C47 C46 1.382(6) . ?
C46 H46 0.9500 . ?
C46 C45 1.380(6) . ?
C45 H45 0.9500 . ?
C45 C44 1.389(6) . ?
C44 H44 0.9500 . ?
C44 C43 1.381(5) . ?
C43 H43 0.9500 . ?
C63 C64 1.454(5) . ?
C64 H64a 0.9800 . ?
C64 H64b 0.9800 . ?
C64 H64c 0.9800 . ?
C65 C66 1.459(5) . ?
C66 H66a 0.9800 . ?
C66 H66b 0.9800 . ?
C66 H66c 0.9800 . ?
C61 C62 1.455(5) . ?
C62 H62a 0.9800 . ?
C62 H62b 0.9800 . ?
C62 H62c 0.9800 . ?
F2 B1 1.3707(12) . ?
F4 B1 1.3716(13) . ?
C68 H68a 0.9900 . ?
C68 H68b 0.9900 . ?
C67 H67a 0.9900 . ?
C67 H67b 0.9900 . ?
B1a F1a 1.3987(13) . ?
B1a F3a 1.3988(13) . ?
B1a F2a 1.3989(13) . ?
B1a F4a 1.3988(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ru1 P2 150.10(7) . . y
N2 Ru1 P2 89.34(8) . . y
N2 Ru1 N1 60.77(10) . . y
N4 Ru1 P2 90.89(8) . . y
N4 Ru1 N1 89.10(10) . . y
N4 Ru1 N2 91.38(11) . . y
N5 Ru1 P2 89.01(8) . . y
N5 Ru1 N1 91.83(10) . . y
N5 Ru1 N2 90.33(11) . . y
N5 Ru1 N4 178.29(11) . . y
N3 Ru1 P2 103.01(8) . . y
N3 Ru1 N1 106.87(10) . . y
N3 Ru1 N2 167.63(11) . . y
N3 Ru1 N4 87.72(11) . . y
N3 Ru1 N5 90.64(11) . . y
C48 P2 Ru1 102.01(11) . . ?
C49 P2 Ru1 119.00(11) . . ?
C49 P2 C48 106.69(16) . . ?
C55 P2 Ru1 121.40(12) . . ?
C55 P2 C48 101.38(15) . . ?
C55 P2 C49 104.03(15) . . ?
C48 P1 N2 102.29(15) . . ?
C36 P1 N2 111.63(15) . . ?
C36 P1 C48 110.53(16) . . ?
C42 P1 N2 113.92(15) . . ?
C42 P1 C48 110.05(16) . . ?
C42 P1 C36 108.33(16) . . ?
C1 N1 Ru1 143.4(2) . . ?
C34 N1 Ru1 91.57(19) . . ?
C34 N1 C1 124.9(3) . . ?
C4 C5 H5 118.62(19) . . ?
C6 C5 H5 118.62(19) . . ?
C6 C5 C4 122.8(3) . . ?
P1 N2 Ru1 120.68(15) . . ?
C34 N2 Ru1 98.28(19) . . ?
C34 N2 P1 137.6(2) . . ?
C63 N4 Ru1 174.2(3) . . ?
C65 N5 Ru1 174.5(3) . . ?
C61 N3 Ru1 171.0(3) . . ?
C2 C1 N1 119.5(3) . . ?
C6 C1 N1 120.1(3) . . ?
C6 C1 C2 120.1(3) . . ?
C3 C2 C1 119.1(3) . . ?
C21 C2 C1 120.4(3) . . ?
C21 C2 C3 120.5(3) . . ?
H3 C3 C2 119.0(2) . . ?
C4 C3 C2 122.1(3) . . ?
C4 C3 H3 119.0(2) . . ?
C3 C4 C5 117.6(3) . . ?
C7 C4 C5 121.9(3) . . ?
C7 C4 C3 120.5(3) . . ?
C1 C6 C5 118.3(3) . . ?
C8 C6 C5 120.4(3) . . ?
C8 C6 C1 121.2(3) . . ?
H8 C8 C6 105.97(18) . . ?
C9 C8 C6 112.1(3) . . ?
C9 C8 H8 105.97(19) . . ?
C15 C8 C6 113.3(3) . . ?
C15 C8 H8 105.97(18) . . ?
C15 C8 C9 112.8(3) . . ?
C10 C9 C8 119.3(3) . . ?
C14 C9 C8 122.4(4) . . ?
C14 C9 C10 118.3(4) . . ?
H10 C10 C9 119.2(2) . . ?
C11 C10 C9 121.7(4) . . ?
C11 C10 H10 119.2(3) . . ?
H11 C11 C10 120.3(3) . . ?
C12 C11 C10 119.3(5) . . ?
C12 C11 H11 120.3(3) . . ?
H12 C12 C11 119.4(3) . . ?
C13 C12 C11 121.2(4) . . ?
C13 C12 H12 119.4(3) . . ?
H13 C13 C12 120.0(3) . . ?
C14 C13 C12 120.0(5) . . ?
C14 C13 H13 120.0(3) . . ?
C13 C14 C9 119.4(4) . . ?
H14 C14 C9 120.3(2) . . ?
H14 C14 C13 120.3(3) . . ?
C16 C15 C8 118.6(3) . . ?
C20 C15 C8 123.2(3) . . ?
C20 C15 C16 118.2(3) . . ?
H16 C16 C15 119.5(2) . . ?
C17 C16 C15 121.0(4) . . ?
C17 C16 H16 119.5(2) . . ?
H17 C17 C16 120.0(2) . . ?
C18 C17 C16 119.9(4) . . ?
C18 C17 H17 120.0(2) . . ?
H18 C18 C17 120.1(2) . . ?
C19 C18 C17 119.8(4) . . ?
C19 C18 H18 120.1(2) . . ?
H19 C19 C18 119.8(2) . . ?
C20 C19 C18 120.4(4) . . ?
C20 C19 H19 119.8(2) . . ?
C19 C20 C15 120.7(3) . . ?
H20 C20 C15 119.6(2) . . ?
H20 C20 C19 119.6(2) . . ?
H7a C7 C4 109.5 . . ?
H7b C7 C4 109.5 . . ?
H7b C7 H7a 109.5 . . ?
H7c C7 C4 109.5 . . ?
H7c C7 H7a 109.5 . . ?
H7c C7 H7b 109.5 . . ?
H21 C21 C2 106.86(18) . . ?
C28 C21 C2 112.9(3) . . ?
C28 C21 H21 106.86(18) . . ?
C22 C21 C2 111.0(3) . . ?
C22 C21 H21 106.86(19) . . ?
C22 C21 C28 111.9(3) . . ?
C33 C28 C21 118.5(4) . . ?
C29 C28 C21 123.2(3) . . ?
C29 C28 C33 118.3(4) . . ?
H33 C33 C28 119.8(2) . . ?
C32 C33 C28 120.3(4) . . ?
C32 C33 H33 119.8(3) . . ?
H32 C32 C33 119.6(3) . . ?
C31 C32 C33 120.8(4) . . ?
C31 C32 H32 119.6(2) . . ?
H31 C31 C32 120.3(2) . . ?
C30 C31 C32 119.4(4) . . ?
C30 C31 H31 120.3(3) . . ?
H30 C30 C31 120.2(3) . . ?
C29 C30 C31 119.7(4) . . ?
C29 C30 H30 120.2(2) . . ?
C30 C29 C28 121.4(4) . . ?
H29 C29 C28 119.3(2) . . ?
H29 C29 C30 119.3(2) . . ?
C27 C22 C21 123.6(3) . . ?
C23 C22 C21 118.4(3) . . ?
C23 C22 C27 118.0(4) . . ?
H27 C27 C22 119.5(2) . . ?
C26 C27 C22 120.9(4) . . ?
C26 C27 H27 119.5(3) . . ?
H26 C26 C27 119.8(3) . . ?
C25 C26 C27 120.4(4) . . ?
C25 C26 H26 119.8(3) . . ?
H25 C25 C26 120.2(3) . . ?
C24 C25 C26 119.5(4) . . ?
C24 C25 H25 120.2(3) . . ?
H24 C24 C25 119.7(3) . . ?
C23 C24 C25 120.6(5) . . ?
C23 C24 H24 119.7(3) . . ?
C24 C23 C22 120.5(4) . . ?
H23 C23 C22 119.7(2) . . ?
H23 C23 C24 119.7(3) . . ?
N2 C34 N1 109.3(3) . . ?
C35 C34 N1 127.6(3) . . ?
C35 C34 N2 123.0(3) . . ?
H35a C35 C34 109.5 . . ?
H35b C35 C34 109.5 . . ?
H35b C35 H35a 109.5 . . ?
H35c C35 C34 109.5 . . ?
H35c C35 H35a 109.5 . . ?
H35c C35 H35b 109.5 . . ?
P1 C48 P2 111.17(17) . . ?
H48a C48 P2 109.40(11) . . ?
H48a C48 P1 109.40(11) . . ?
H48b C48 P2 109.40(11) . . ?
H48b C48 P1 109.40(11) . . ?
H48b C48 H48a 108.0 . . ?
C54 C49 P2 117.2(3) . . ?
C50 C49 P2 123.6(3) . . ?
C50 C49 C54 119.1(3) . . ?
H54 C54 C49 119.7(2) . . ?
C53 C54 C49 120.5(3) . . ?
C53 C54 H54 119.7(2) . . ?
H53 C53 C54 120.1(2) . . ?
C52 C53 C54 119.7(4) . . ?
C52 C53 H53 120.1(2) . . ?
H52 C52 C53 119.9(2) . . ?
C51 C52 C53 120.2(4) . . ?
C51 C52 H52 119.9(2) . . ?
H51 C51 C52 119.8(2) . . ?
C50 C51 C52 120.4(4) . . ?
C50 C51 H51 119.8(3) . . ?
C51 C50 C49 120.0(4) . . ?
H50 C50 C49 120.0(2) . . ?
H50 C50 C51 120.0(3) . . ?
C60 C55 P2 119.1(3) . . ?
C56 C55 P2 121.6(3) . . ?
C56 C55 C60 119.3(3) . . ?
H60 C60 C55 119.9(2) . . ?
C59 C60 C55 120.3(4) . . ?
C59 C60 H60 119.9(2) . . ?
H59 C59 C60 120.0(2) . . ?
C58 C59 C60 119.9(4) . . ?
C58 C59 H59 120.0(2) . . ?
H58 C58 C59 119.8(2) . . ?
C57 C58 C59 120.4(4) . . ?
C57 C58 H58 119.8(2) . . ?
H57 C57 C58 119.9(2) . . ?
C56 C57 C58 120.2(4) . . ?
C56 C57 H57 119.9(2) . . ?
C57 C56 C55 119.9(4) . . ?
H56 C56 C55 120.0(2) . . ?
H56 C56 C57 120.0(2) . . ?
C37 C36 P1 117.5(3) . . ?
C41 C36 P1 121.9(3) . . ?
C41 C36 C37 120.6(3) . . ?
H37 C37 C36 120.2(2) . . ?
C38 C37 C36 119.5(4) . . ?
C38 C37 H37 120.2(3) . . ?
H38 C38 C37 120.2(3) . . ?
C39 C38 C37 119.6(4) . . ?
C39 C38 H38 120.2(3) . . ?
H39 C39 C38 119.4(3) . . ?
C40 C39 C38 121.2(4) . . ?
C40 C39 H39 119.4(3) . . ?
H40 C40 C39 120.1(3) . . ?
C41 C40 C39 119.9(4) . . ?
C41 C40 H40 120.1(3) . . ?
C40 C41 C36 119.2(4) . . ?
H41 C41 C36 120.4(2) . . ?
H41 C41 C40 120.4(3) . . ?
C47 C42 P1 120.0(3) . . ?
C43 C42 P1 119.7(3) . . ?
C43 C42 C47 120.2(3) . . ?
H47 C47 C42 120.1(2) . . ?
C46 C47 C42 119.9(4) . . ?
C46 C47 H47 120.1(3) . . ?
H46 C46 C47 120.0(3) . . ?
C45 C46 C47 120.0(4) . . ?
C45 C46 H46 120.0(2) . . ?
H45 C45 C46 119.9(2) . . ?
C44 C45 C46 120.2(4) . . ?
C44 C45 H45 119.9(2) . . ?
H44 C44 C45 120.0(2) . . ?
C43 C44 C45 120.0(4) . . ?
C43 C44 H44 120.0(2) . . ?
C44 C43 C42 119.7(3) . . ?
H43 C43 C42 120.1(2) . . ?
H43 C43 C44 120.1(2) . . ?
C64 C63 N4 179.0(4) . . ?
H64a C64 C63 109.5 . . ?
H64b C64 C63 109.5 . . ?
H64b C64 H64a 109.5 . . ?
H64c C64 C63 109.5 . . ?
H64c C64 H64a 109.5 . . ?
H64c C64 H64b 109.5 . . ?
C66 C65 N5 177.9(4) . . ?
H66a C66 C65 109.5 . . ?
H66b C66 C65 109.5 . . ?
H66b C66 H66a 109.5 . . ?
H66c C66 C65 109.5 . . ?
H66c C66 H66a 109.5 . . ?
H66c C66 H66b 109.5 . . ?
C62 C61 N3 178.9(4) . . ?
H62a C62 C61 109.5 . . ?
H62b C62 C61 109.5 . . ?
H62b C62 H62a 109.5 . . ?
H62c C62 C61 109.5 . . ?
H62c C62 H62a 109.5 . . ?
H62c C62 H62b 109.5 . . ?
Cl3 C68 Cl4 111.7(4) . . ?
H68a C68 Cl4 109.3(2) . . ?
H68a C68 Cl3 109.3(2) . . ?
H68b C68 Cl4 109.3(2) . . ?
H68b C68 Cl3 109.3(2) . . ?
H68b C68 H68a 107.9 . . ?
F8 B2 F6 109.3(4) . . ?
F5 B2 F6 108.8(4) . . ?
F5 B2 F8 106.4(4) . . ?
F7 B2 F6 110.8(4) . . ?
F7 B2 F8 113.1(4) . . ?
F7 B2 F5 108.3(4) . . ?
F3 B1 F1 109.56(16) . . ?
F2 B1 F1 109.43(16) . . ?
F2 B1 F3 109.85(16) . . ?
F4 B1 F1 109.71(16) . . ?
F4 B1 F3 109.27(16) . . ?
F4 B1 F2 109.00(16) . . ?
Cl2 C67 Cl1 112.6(4) . . ?
H67a C67 Cl1 109.1(2) . . ?
H67a C67 Cl2 109.1(3) . . ?
H67b C67 Cl1 109.1(2) . . ?
H67b C67 Cl2 109.1(2) . . ?
H67b C67 H67a 107.8 . . ?
F3a B1a F1a 109.47(17) . . ?
F2a B1a F1a 109.43(17) . . ?
F2a B1a F3a 109.49(17) . . ?
F4a B1a F1a 109.49(17) . . ?
F4a B1a F3a 109.48(17) . . ?
F4a B1a F2a 109.48(17) . . ?

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 N1 C1 C2 -86.9(3) . . . . ?
Ru1 N1 C1 C6 87.4(3) . . . . ?
Ru1 N1 C34 N2 1.76(18) . . . . ?
Ru1 N1 C34 C35 179.45(19) . . . . ?
Ru1 N2 P1 C48 34.46(19) . . . . ?
Ru1 N2 P1 C36 152.66(17) . . . . ?
Ru1 N2 P1 C42 -84.25(19) . . . . ?
Ru1 N2 C34 N1 -1.94(19) . . . . ?
Ru1 N2 C34 C35 -179.76(19) . . . . ?
P2 C49 C54 C53 -179.6(3) . . . . ?
P2 C49 C50 C51 179.3(3) . . . . ?
P2 C55 C60 C59 -178.2(3) . . . . ?
P2 C55 C56 C57 178.4(3) . . . . ?
P1 N2 C34 N1 -159.4(3) . . . . ?
P1 N2 C34 C35 22.8(4) . . . . ?
P1 C36 C37 C38 178.4(3) . . . . ?
P1 C36 C41 C40 -177.7(4) . . . . ?
P1 C42 C47 C46 177.9(3) . . . . ?
P1 C42 C43 C44 -177.5(3) . . . . ?
N1 C1 C2 C3 173.8(3) . . . . ?
N1 C1 C2 C21 -6.6(3) . . . . ?
N1 C1 C6 C5 -174.7(3) . . . . ?
N1 C1 C6 C8 6.7(3) . . . . ?
C5 C4 C3 C2 -0.6(4) . . . . ?
C5 C6 C1 C2 -0.4(4) . . . . ?
C5 C6 C8 C9 46.4(3) . . . . ?
C5 C6 C8 C15 -82.7(3) . . . . ?
C1 C2 C3 C4 1.0(4) . . . . ?
C1 C2 C21 C28 -89.1(3) . . . . ?
C1 C2 C21 C22 144.3(3) . . . . ?
C1 C6 C8 C9 -135.0(3) . . . . ?
C1 C6 C8 C15 95.9(3) . . . . ?
C2 C3 C4 C7 -178.5(3) . . . . ?
C2 C21 C28 C33 153.2(3) . . . . ?
C2 C21 C28 C29 -27.3(3) . . . . ?
C2 C21 C22 C27 109.7(3) . . . . ?
C2 C21 C22 C23 -68.6(4) . . . . ?
C6 C8 C9 C10 83.5(3) . . . . ?
C6 C8 C9 C14 -95.9(3) . . . . ?
C6 C8 C15 C16 -177.7(3) . . . . ?
C6 C8 C15 C20 1.3(3) . . . . ?
C8 C9 C10 C11 179.4(4) . . . . ?
C8 C9 C14 C13 -179.8(4) . . . . ?
C8 C15 C16 C17 -179.6(3) . . . . ?
C8 C15 C20 C19 -179.1(3) . . . . ?
C9 C10 C11 C12 0.4(5) . . . . ?
C9 C14 C13 C12 0.3(5) . . . . ?
C10 C11 C12 C13 0.9(5) . . . . ?
C11 C12 C13 C14 -1.3(6) . . . . ?
C15 C16 C17 C18 -1.6(5) . . . . ?
C15 C20 C19 C18 -1.0(4) . . . . ?
C16 C17 C18 C19 0.5(5) . . . . ?
C17 C18 C19 C20 0.8(5) . . . . ?
C21 C28 C33 C32 177.7(3) . . . . ?
C21 C28 C29 C30 -178.7(3) . . . . ?
C21 C22 C27 C26 -178.2(4) . . . . ?
C21 C22 C23 C24 177.6(4) . . . . ?
C28 C33 C32 C31 1.6(5) . . . . ?
C28 C29 C30 C31 0.4(4) . . . . ?
C33 C32 C31 C30 -0.3(5) . . . . ?
C32 C31 C30 C29 -0.7(5) . . . . ?
C22 C27 C26 C25 0.4(5) . . . . ?
C22 C23 C24 C25 1.0(6) . . . . ?
C27 C26 C25 C24 -0.2(5) . . . . ?
C26 C25 C24 C23 -0.4(6) . . . . ?
C49 C54 C53 C52 0.2(4) . . . . ?
C49 C50 C51 C52 0.6(5) . . . . ?
C54 C53 C52 C51 -1.8(5) . . . . ?
C53 C52 C51 C50 1.5(5) . . . . ?
C55 C60 C59 C58 -0.1(4) . . . . ?
C55 C56 C57 C58 -0.2(4) . . . . ?
C60 C59 C58 C57 -1.2(4) . . . . ?
C59 C58 C57 C56 1.3(4) . . . . ?
C36 C37 C38 C39 0.5(5) . . . . ?
C36 C41 C40 C39 -1.9(5) . . . . ?
C37 C38 C39 C40 -1.0(5) . . . . ?
C38 C39 C40 C41 1.7(6) . . . . ?
C42 C47 C46 C45 -0.9(5) . . . . ?
C42 C43 C44 C45 0.1(4) . . . . ?
C47 C46 C45 C44 0.6(6) . . . . ?
C46 C45 C44 C43 -0.2(5) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_id
F1 F3 1 5
F1 F3 1 13
F1 F2 1 13
F1 F2 1 6
F1 F4 1 13
F1 F4 1 7
F1 B1 1 1
F3 F2 1 13
F3 F2 1 8
F3 F4 1 13
F3 F4 1 9
F3 B1 1 2
F2 F4 1 13
F2 F4 1 10
F2 B1 1 3
F4 B1 1 4
B1 F1 1 14
B1 F3 1 14
B1 F2 1 14
B1 F4 1 14
B1a F1a 1 12
B1a F3a 1 12
B1a F2a 1 12
B1a F4a 1 12
F1a B1a 1 1
F1a F3a 1 11
F1a F3a 1 5
F1a F2a 1 6
F1a F2a 1 11
F1a F4a 1 7
F1a F4a 1 11
F3a B1a 1 2
F3a F2a 1 8
F3a F2a 1 11
F3a F4a 1 9
F3a F4a 1 11
F2a B1a 1 3
F2a F4a 1 10
F2a F4a 1 11
F4a B1a 1 4

loop_
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
_restr_equal_distance_class_average
_restr_equal_distance_class_esd
_restr_equal_distance_class_diff_max
1 0.0200 1.3848 0.0139 0.0139
2 0.0200 1.3849 0.0139 0.0139
3 0.0200 1.3848 0.0141 0.0141
4 0.0200 1.3852 0.0136 0.0136
5 0.0400 2.2621 0.0221 0.0221
6 0.0400 2.2608 0.0229 0.0229
7 0.0400 2.2635 0.0210 0.0210
8 0.0400 2.2642 0.0204 0.0204
9 0.0400 2.2604 0.0239 0.0239
10 0.0400 2.2585 0.0260 0.0260
11 0.0020 2.2843 0.0003 0.0006
12 0.0010 1.3988 0.0001 0.0001
13 0.0020 2.2389 0.0038 0.0064
14 0.0010 1.3710 0.0004 0.0006

loop_
_restr_RIGU_atom_site_label_1
_restr_RIGU_atom_site_label_2
_restr_RIGU_target_weight_param
_restr_RIGU_U13_diff
_restr_RIGU_U23_diff
_restr_RIGU_U33_diff
F1 F3 0.004000 -0.010032 0.000950 -0.011130
F1 F2 0.004000 -0.033315 -0.016375 0.000634
F1 F4 0.004000 0.037886 0.020553 -0.009397
F1 B1 0.004000 0.001439 -0.003232 -0.001723
F3 F2 0.004000 -0.053844 0.025765 -0.002291
F3 F4 0.004000 0.057910 -0.013694 -0.005045
F3 B1 0.004000 0.005909 0.008544 0.003243
F2 F4 0.004000 0.046425 0.002565 0.002071
F2 B1 0.004000 -0.015156 0.002772 -0.003232
F4 B1 0.004000 -0.003044 0.002886 -0.000151
B1a F1a 0.004000 0.006554 0.000069 -0.008293
B1a F3a 0.004000 0.000801 -0.000782 -0.003526
B1a F2a 0.004000 0.007545 -0.004360 -0.003044
B1a F4a 0.004000 -0.002300 -0.008781 -0.005625
F1a F3a 0.004000 -0.018809 0.032493 0.015683
F1a F2a 0.004000 0.007857 -0.020509 0.024491
F1a F4a 0.004000 0.045874 -0.016813 -0.006714
F3a F2a 0.004000 0.000642 0.005387 0.012938
F3a F4a 0.004000 0.020567 -0.012794 -0.004250
F2a F4a 0.004000 0.024746 0.011319 -0.010387

loop_
_restr_U_similar_atom_site_label_1
_restr_U_similar_atom_site_label_2
_restr_U_similar_weight_param
B1 B1a 0.0100

