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

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

data_complexA
_database_code_depnum_ccdc_archive 'CCDC 1937945'
loop_
_audit_author_name
_audit_author_address
'MILAN MAJI'
;IIT KANPUR
India
;
_audit_update_record             
;
2019-07-02 deposited with the CCDC.	2019-11-04 downloaded from the CCDC.
;
_audit_creation_date             2019-06-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C49 H40 N3 O2 P2 Ru, H2 O, Cl'
_chemical_formula_sum            'C49 H42 Cl N3 O3 P2 Ru'
_chemical_formula_weight         919.31
_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                   12.1744(3)
_cell_length_b                   12.4671(3)
_cell_length_c                   16.7201(4)
_cell_angle_alpha                70.5040(10)
_cell_angle_beta                 73.1360(10)
_cell_angle_gamma                73.7020(10)
_cell_volume                     2241.36(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9066
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.20
_cell_measurement_theta_min      2.65
_shelx_estimated_absorpt_T_max   0.907
_shelx_estimated_absorpt_T_min   0.884
_exptl_absorpt_coefficient_mu    0.525
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6497
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0845 before and 0.0556 after correction. The Ratio of minimum to maximum transmission is 0.8713. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_av_unetI/netI     0.0551
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            27029
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         3.103
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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                6501
_reflns_number_total             7848
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.021
_refine_diff_density_min         -0.851
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     528
_refine_ls_number_reflns         7848
_refine_ls_number_restraints     166
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0386
_refine_ls_restrained_S_all      1.018
_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)+(0.0364P)²+2.2870P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0847
_refine_ls_wR_factor_ref         0.0903
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3.a Free rotating group:
 O007(H00C,H00D)
3.b Aromatic/amide H refined with riding coordinates:
 N00A(H00A), C00B(H00B), C00G(H00G), C00H(H00H), C00J(H00J), C00K(H00K),
 C00M(H00M), C00O(H00O), C00P(H00P), C00T(H00T), C01C(H01C), C01H(H01H),
 C010(H010), C00L(H00L), C00V(H00V), C00W(H00W), C00X(H00X), C00Z(H00Z),
 C011(H011), C012(H012), C013(H013), C015(H015), C016(H016), C017(H017),
 C018(H018), C01A(H01A), C01B(H01B), C01D(H01D), C01E(H01E), C01F(H01F),
 C01G(H01G), C01I(H01I), C01J(H01J), C01K(H01K), C01L(H01L), C01M(H01M),
 C01N(H01N), C01O(H01O)
3.c Fitted hexagon refined as free rotating group:
 C00S(C00T,C01C,C01H,C010,C00L)
3.d Idealised tetrahedral OH refined as rotating group:
 O006(H006)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru00 Ru 0.66762(2) 0.43869(2) 0.69481(2) 0.00962(8) Uani 1 1 d . U . . .
P002 P 0.63346(7) 0.64269(7) 0.66674(5) 0.01135(18) Uani 1 1 d . U . . .
P003 P 0.73188(7) 0.24217(7) 0.69168(5) 0.01333(18) Uani 1 1 d . U . . .
O005 O 0.45578(19) 0.46493(19) 0.62849(15) 0.0186(5) Uani 1 1 d . U . . .
O006 O 0.41847(18) 0.3976(2) 0.84529(13) 0.0161(5) Uani 1 1 d . U . . .
H006 H 0.355836 0.383231 0.880459 0.024 Uiso 1 1 calc GR . . . .
O007 O 0.9142(2) 0.3953(3) 1.01379(18) 0.0394(8) Uani 1 1 d . U . . .
H00C H 0.989770 0.379175 1.009110 0.059 Uiso 1 1 d G . . . .
H00D H 0.885209 0.463235 1.023389 0.059 Uiso 1 1 d G . . . .
N008 N 0.6051(2) 0.4009(2) 0.84023(16) 0.0118(6) Uani 1 1 d . U . . .
N009 N 0.8163(2) 0.4265(2) 0.74073(16) 0.0122(6) Uani 1 1 d . U . . .
N00A N 0.9000(2) 0.4063(2) 0.84808(17) 0.0150(6) Uani 1 1 d . U . . .
H00A H 0.908557 0.394746 0.900981 0.018 Uiso 1 1 calc R . . . .
C00B C 0.5603(3) 0.3470(3) 1.0214(2) 0.0163(7) Uani 1 1 d . U . . .
H00B H 0.544569 0.328575 1.083014 0.020 Uiso 1 1 calc R . . . .
C00C C 0.6892(3) 0.3903(3) 0.8835(2) 0.0119(7) Uani 1 1 d . U . . .
C00D C 0.9315(3) 0.4381(3) 0.7053(2) 0.0140(7) Uani 1 1 d . U . . .
C00E C 0.5372(3) 0.4527(3) 0.6563(2) 0.0129(7) Uani 1 1 d . U . . .
C00F C 0.9848(3) 0.4262(3) 0.7724(2) 0.0156(7) Uani 1 1 d . U . . .
C00G C 0.7105(3) 0.2946(3) 0.5179(2) 0.0163(7) Uani 1 1 d . U . . .
H00G H 0.686518 0.373676 0.518741 0.020 Uiso 1 1 calc R . . . .
C00H C 0.6065(3) 0.6803(3) 0.4971(2) 0.0172(7) Uani 1 1 d . U . . .
H00H H 0.610346 0.598975 0.512145 0.021 Uiso 1 1 calc R . . . .
C00I C 0.6210(3) 0.7292(3) 0.55581(19) 0.0118(7) Uani 1 1 d . U . . .
C00J C 0.4743(3) 0.3573(3) 0.9800(2) 0.0150(7) Uani 1 1 d . U . . .
H00J H 0.398356 0.345881 1.012728 0.018 Uiso 1 1 calc R . . . .
C00K C 0.6701(3) 0.3637(3) 0.9726(2) 0.0150(7) Uani 1 1 d . U . . .
H00K H 0.731106 0.357100 0.999898 0.018 Uiso 1 1 calc R . . . .
C00M C 1.1616(3) 0.4547(3) 0.6713(2) 0.0236(8) Uani 1 1 d . U . . .
H00M H 1.241190 0.461533 0.657704 0.028 Uiso 1 1 calc R . . . .
C00N C 0.7487(3) 0.6926(3) 0.6863(2) 0.0145(7) Uani 1 1 d . U . . .
C00O C 0.9940(3) 0.4579(3) 0.6195(2) 0.0186(7) Uani 1 1 d . U . . .
H00O H 0.958634 0.465613 0.573557 0.022 Uiso 1 1 calc R . . . .
C00P C 0.5864(3) 0.7500(3) 0.4163(2) 0.0201(8) Uani 1 1 d . U . . .
H00P H 0.574721 0.716150 0.377028 0.024 Uiso 1 1 calc R . . . .
C00Q C 0.7361(3) 0.2085(3) 0.5920(2) 0.0150(7) Uani 1 1 d . U . . .
C00R C 0.4992(3) 0.3848(3) 0.8893(2) 0.0127(7) Uani 1 1 d . U . . .
C00S C 0.49644(13) 0.71402(16) 0.72914(13) 0.0132(7) Uani 1 1 d . U . . .
C00T C 0.48510(14) 0.82007(16) 0.74430(13) 0.0157(7) Uani 1 1 d G U . . .
H00T H 0.551217 0.855191 0.727355 0.019 Uiso 1 1 calc R . . . .
C01C C 0.37704(17) 0.87473(14) 0.78424(14) 0.0200(8) Uani 1 1 d G U . . .
H01C H 0.369291 0.947213 0.794592 0.024 Uiso 1 1 calc R . . . .
C01H C 0.28030(13) 0.82335(17) 0.80902(14) 0.0214(8) Uani 1 1 d G U . . .
H01H H 0.206446 0.860709 0.836319 0.026 Uiso 1 1 calc R . . . .
C010 C 0.29164(14) 0.71730(17) 0.79387(14) 0.0198(7) Uani 1 1 d G U . . .
H010 H 0.225525 0.682184 0.810811 0.024 Uiso 1 1 calc R . . . .
C00L C 0.39970(16) 0.66264(14) 0.75393(13) 0.0151(7) Uani 1 1 d G U . . .
H00L H 0.407450 0.590160 0.743574 0.018 Uiso 1 1 calc R . . . .
C00V C 1.1092(3) 0.4657(3) 0.6039(2) 0.0229(8) Uani 1 1 d . U . . .
H00V H 1.154282 0.478868 0.545970 0.028 Uiso 1 1 calc R . . . .
C00W C 0.5305(3) 0.1682(3) 0.7970(2) 0.0190(7) Uani 1 1 d . U . . .
H00W H 0.492642 0.244090 0.770008 0.023 Uiso 1 1 calc R . . . .
C00X C 0.4638(3) 0.0912(3) 0.8584(2) 0.0270(8) Uani 1 1 d . U . . .
H00X H 0.380875 0.114529 0.872400 0.032 Uiso 1 1 calc R . . . .
C00Y C 0.8015(3) 0.4079(3) 0.8258(2) 0.0122(7) Uani 1 1 d . U . . .
C00Z C 0.6017(3) 0.9162(3) 0.4492(2) 0.0172(7) Uani 1 1 d . U . . .
H00Z H 0.602416 0.996770 0.432447 0.021 Uiso 1 1 calc R . . . .
C011 C 0.8431(3) 0.7237(3) 0.6191(2) 0.0187(7) Uani 1 1 d . U . . .
H011 H 0.844579 0.725671 0.561483 0.022 Uiso 1 1 calc R . . . .
C012 C 0.7562(3) 0.1517(3) 0.4399(2) 0.0232(8) Uani 1 1 d . U . . .
H012 H 0.762660 0.132412 0.388056 0.028 Uiso 1 1 calc R . . . .
C013 C 1.1015(3) 0.4343(3) 0.7566(2) 0.0215(8) Uani 1 1 d . U . . .
H013 H 1.137466 0.426272 0.802271 0.026 Uiso 1 1 calc R . . . .
C014 C 0.8834(3) 0.1868(3) 0.7034(2) 0.0185(7) Uani 1 1 d . U . . .
C015 C 0.7494(3) 0.6872(3) 0.7707(2) 0.0171(7) Uani 1 1 d . U . . .
H015 H 0.686104 0.664943 0.817091 0.021 Uiso 1 1 calc R . . . .
C016 C 0.7199(3) 0.2654(3) 0.4428(2) 0.0214(8) Uani 1 1 d . U . . .
H016 H 0.701136 0.324708 0.392697 0.026 Uiso 1 1 calc R . . . .
C017 C 0.6190(3) 0.8478(3) 0.5304(2) 0.0153(7) Uani 1 1 d . U . . .
H017 H 0.629775 0.882353 0.569609 0.018 Uiso 1 1 calc R . . . .
C018 C 0.9348(3) 0.7518(3) 0.6364(2) 0.0251(8) Uani 1 1 d . U . . .
H018 H 0.998229 0.774473 0.590206 0.030 Uiso 1 1 calc R . . . .
C019 C 0.6516(3) 0.1356(3) 0.7748(2) 0.0181(7) Uani 1 1 d . U . . .
C01A C 0.5833(3) 0.8672(3) 0.3923(2) 0.0185(7) Uani 1 1 d . U . . .
H01A H 0.568639 0.914277 0.337121 0.022 Uiso 1 1 calc R . . . .
C01B C 0.9753(3) 0.1840(3) 0.6313(2) 0.0259(8) Uani 1 1 d . U . . .
H01B H 0.959065 0.202118 0.575478 0.031 Uiso 1 1 calc R . . . .
C01D C 0.5172(4) -0.0190(3) 0.8992(2) 0.0299(9) Uani 1 1 d . U . . .
H01D H 0.471700 -0.071456 0.941639 0.036 Uiso 1 1 calc R . . . .
C01E C 0.7719(3) 0.0935(3) 0.5886(2) 0.0248(8) Uani 1 1 d . U . . .
H01E H 0.788964 0.033473 0.638769 0.030 Uiso 1 1 calc R . . . .
C01F C 0.7047(3) 0.0237(3) 0.8156(2) 0.0264(8) Uani 1 1 d . U . . .
H01F H 0.787455 -0.000769 0.800935 0.032 Uiso 1 1 calc R . . . .
C01G C 0.7830(3) 0.0659(3) 0.5127(2) 0.0294(9) Uani 1 1 d . U . . .
H01G H 0.809168 -0.012732 0.510770 0.035 Uiso 1 1 calc R . . . .
C01I C 0.8419(3) 0.7142(3) 0.7875(2) 0.0245(8) Uani 1 1 d . U . . .
H01I H 0.841881 0.710212 0.845215 0.029 Uiso 1 1 calc R . . . .
C01J C 0.9346(3) 0.7470(3) 0.7199(2) 0.0272(9) Uani 1 1 d . U . . .
H01J H 0.997777 0.766186 0.731329 0.033 Uiso 1 1 calc R . . . .
C01K C 0.6375(4) -0.0518(3) 0.8773(2) 0.0331(9) Uani 1 1 d . U . . .
H01K H 0.674954 -0.127444 0.905078 0.040 Uiso 1 1 calc R . . . .
C01L C 0.9089(3) 0.1606(3) 0.7843(2) 0.0230(8) Uani 1 1 d . U . . .
H01L H 0.847186 0.162087 0.834313 0.028 Uiso 1 1 calc R . . . .
C01M C 1.1145(3) 0.1299(3) 0.7204(3) 0.0366(10) Uani 1 1 d . U . . .
H01M H 1.193555 0.110797 0.726231 0.044 Uiso 1 1 calc R . . . .
C01N C 1.0904(3) 0.1552(3) 0.6401(3) 0.0352(10) Uani 1 1 d . U . . .
H01N H 1.152719 0.152927 0.590481 0.042 Uiso 1 1 calc R . . . .
C01O C 1.0250(4) 0.1323(3) 0.7919(3) 0.0327(9) Uani 1 1 d . U . . .
H01O H 1.042250 0.114395 0.847398 0.039 Uiso 1 1 calc R . . . .
Cl1 Cl 0.19280(8) 0.34931(11) 0.96976(6) 0.0421(3) Uani 1 1 d . U . . .
H H 0.737(3) 0.460(3) 0.602(2) 0.026(10) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru00 P002 2.3632(9) . ?
Ru00 P003 2.3672(9) . ?
Ru00 N008 2.253(2) . ?
Ru00 N009 2.113(2) . ?
Ru00 C00E 1.824(3) . ?
Ru00 H 1.51(3) . ?
P002 C00I 1.834(3) . ?
P002 C00N 1.832(3) . ?
P002 C00S 1.8544(15) . ?
P003 C00Q 1.833(3) . ?
P003 C014 1.823(3) . ?
P003 C019 1.833(3) . ?
O005 C00E 1.165(4) . ?
O006 H006 0.8400 . ?
O006 C00R 1.337(4) . ?
O007 H00C 0.8703 . ?
O007 H00D 0.8699 . ?
N008 C00C 1.371(4) . ?
N008 C00R 1.340(4) . ?
N009 C00D 1.383(4) . ?
N009 C00Y 1.328(4) . ?
N00A H00A 0.8800 . ?
N00A C00F 1.380(4) . ?
N00A C00Y 1.348(4) . ?
C00B H00B 0.9500 . ?
C00B C00J 1.370(4) . ?
C00B C00K 1.381(4) . ?
C00C C00K 1.378(4) . ?
C00C C00Y 1.452(4) . ?
C00D C00F 1.400(4) . ?
C00D C00O 1.391(4) . ?
C00F C013 1.394(4) . ?
C00G H00G 0.9500 . ?
C00G C00Q 1.390(4) . ?
C00G C016 1.386(4) . ?
C00H H00H 0.9500 . ?
C00H C00I 1.389(4) . ?
C00H C00P 1.389(4) . ?
C00I C017 1.390(4) . ?
C00J H00J 0.9500 . ?
C00J C00R 1.399(4) . ?
C00K H00K 0.9500 . ?
C00M H00M 0.9500 . ?
C00M C00V 1.401(5) . ?
C00M C013 1.375(5) . ?
C00N C011 1.394(5) . ?
C00N C015 1.393(4) . ?
C00O H00O 0.9500 . ?
C00O C00V 1.375(5) . ?
C00P H00P 0.9500 . ?
C00P C01A 1.372(5) . ?
C00Q C01E 1.393(5) . ?
C00S C00T 1.3900 . ?
C00S C00L 1.3900 . ?
C00T H00T 0.9500 . ?
C00T C01C 1.3900 . ?
C01C H01C 0.9500 . ?
C01C C01H 1.3900 . ?
C01H H01H 0.9500 . ?
C01H C010 1.3900 . ?
C010 H010 0.9500 . ?
C010 C00L 1.3900 . ?
C00L H00L 0.9500 . ?
C00V H00V 0.9500 . ?
C00W H00W 0.9500 . ?
C00W C00X 1.389(5) . ?
C00W C019 1.387(5) . ?
C00X H00X 0.9500 . ?
C00X C01D 1.380(5) . ?
C00Z H00Z 0.9500 . ?
C00Z C017 1.381(4) . ?
C00Z C01A 1.385(4) . ?
C011 H011 0.9500 . ?
C011 C018 1.389(5) . ?
C012 H012 0.9500 . ?
C012 C016 1.375(5) . ?
C012 C01G 1.378(5) . ?
C013 H013 0.9500 . ?
C014 C01B 1.389(5) . ?
C014 C01L 1.387(5) . ?
C015 H015 0.9500 . ?
C015 C01I 1.384(5) . ?
C016 H016 0.9500 . ?
C017 H017 0.9500 . ?
C018 H018 0.9500 . ?
C018 C01J 1.378(5) . ?
C019 C01F 1.394(5) . ?
C01A H01A 0.9500 . ?
C01B H01B 0.9500 . ?
C01B C01N 1.384(5) . ?
C01D H01D 0.9500 . ?
C01D C01K 1.378(5) . ?
C01E H01E 0.9500 . ?
C01E C01G 1.383(5) . ?
C01F H01F 0.9500 . ?
C01F C01K 1.383(5) . ?
C01G H01G 0.9500 . ?
C01I H01I 0.9500 . ?
C01I C01J 1.389(5) . ?
C01J H01J 0.9500 . ?
C01K H01K 0.9500 . ?
C01L H01L 0.9500 . ?
C01L C01O 1.390(5) . ?
C01M H01M 0.9500 . ?
C01M C01N 1.372(6) . ?
C01M C01O 1.368(6) . ?
C01N H01N 0.9500 . ?
C01O H01O 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P002 Ru00 P003 166.91(3) . . ?
P002 Ru00 H 84.6(13) . . ?
P003 Ru00 H 82.4(13) . . ?
N008 Ru00 P002 96.07(7) . . ?
N008 Ru00 P003 96.09(7) . . ?
N008 Ru00 H 166.5(13) . . ?
N009 Ru00 P002 88.30(7) . . ?
N009 Ru00 P003 90.11(7) . . ?
N009 Ru00 N008 75.19(9) . . ?
N009 Ru00 H 91.4(13) . . ?
C00E Ru00 P002 90.37(10) . . ?
C00E Ru00 P003 91.38(10) . . ?
C00E Ru00 N008 104.10(12) . . ?
C00E Ru00 N009 178.42(12) . . ?
C00E Ru00 H 89.4(13) . . ?
C00I P002 Ru00 116.65(10) . . ?
C00I P002 C00S 99.97(12) . . ?
C00N P002 Ru00 113.48(10) . . ?
C00N P002 C00I 103.55(14) . . ?
C00N P002 C00S 103.74(12) . . ?
C00S P002 Ru00 117.43(7) . . ?
C00Q P003 Ru00 117.72(11) . . ?
C014 P003 Ru00 111.39(11) . . ?
C014 P003 C00Q 102.10(15) . . ?
C014 P003 C019 104.41(15) . . ?
C019 P003 Ru00 117.68(11) . . ?
C019 P003 C00Q 101.57(15) . . ?
C00R O006 H006 109.5 . . ?
H00C O007 H00D 109.4 . . ?
C00C N008 Ru00 114.4(2) . . ?
C00R N008 Ru00 129.0(2) . . ?
C00R N008 C00C 116.5(3) . . ?
C00D N009 Ru00 137.2(2) . . ?
C00Y N009 Ru00 116.8(2) . . ?
C00Y N009 C00D 106.0(3) . . ?
C00F N00A H00A 126.4 . . ?
C00Y N00A H00A 126.4 . . ?
C00Y N00A C00F 107.2(3) . . ?
C00J C00B H00B 120.3 . . ?
C00J C00B C00K 119.3(3) . . ?
C00K C00B H00B 120.3 . . ?
N008 C00C C00K 123.7(3) . . ?
N008 C00C C00Y 113.1(3) . . ?
C00K C00C C00Y 123.2(3) . . ?
N009 C00D C00F 108.7(3) . . ?
N009 C00D C00O 130.4(3) . . ?
C00O C00D C00F 120.9(3) . . ?
O005 C00E Ru00 177.1(3) . . ?
N00A C00F C00D 105.9(3) . . ?
N00A C00F C013 132.1(3) . . ?
C013 C00F C00D 122.0(3) . . ?
C00Q C00G H00G 119.9 . . ?
C016 C00G H00G 119.9 . . ?
C016 C00G C00Q 120.2(3) . . ?
C00I C00H H00H 120.0 . . ?
C00P C00H H00H 120.0 . . ?
C00P C00H C00I 120.1(3) . . ?
C00H C00I P002 121.4(2) . . ?
C00H C00I C017 118.4(3) . . ?
C017 C00I P002 120.1(2) . . ?
C00B C00J H00J 120.3 . . ?
C00B C00J C00R 119.4(3) . . ?
C00R C00J H00J 120.3 . . ?
C00B C00K H00K 120.8 . . ?
C00C C00K C00B 118.4(3) . . ?
C00C C00K H00K 120.8 . . ?
C00V C00M H00M 119.0 . . ?
C013 C00M H00M 119.0 . . ?
C013 C00M C00V 122.0(3) . . ?
C011 C00N P002 120.6(2) . . ?
C015 C00N P002 119.8(2) . . ?
C015 C00N C011 119.2(3) . . ?
C00D C00O H00O 121.4 . . ?
C00V C00O C00D 117.1(3) . . ?
C00V C00O H00O 121.4 . . ?
C00H C00P H00P 119.5 . . ?
C01A C00P C00H 121.0(3) . . ?
C01A C00P H00P 119.5 . . ?
C00G C00Q P003 122.3(2) . . ?
C00G C00Q C01E 118.6(3) . . ?
C01E C00Q P003 119.1(2) . . ?
O006 C00R N008 115.2(3) . . ?
O006 C00R C00J 122.1(3) . . ?
N008 C00R C00J 122.6(3) . . ?
C00T C00S P002 122.58(11) . . ?
C00T C00S C00L 120.0 . . ?
C00L C00S P002 117.15(11) . . ?
C00S C00T H00T 120.0 . . ?
C00S C00T C01C 120.0 . . ?
C01C C00T H00T 120.0 . . ?
C00T C01C H01C 120.0 . . ?
C00T C01C C01H 120.0 . . ?
C01H C01C H01C 120.0 . . ?
C01C C01H H01H 120.0 . . ?
C010 C01H C01C 120.0 . . ?
C010 C01H H01H 120.0 . . ?
C01H C010 H010 120.0 . . ?
C01H C010 C00L 120.0 . . ?
C00L C010 H010 120.0 . . ?
C00S C00L H00L 120.0 . . ?
C010 C00L C00S 120.0 . . ?
C010 C00L H00L 120.0 . . ?
C00M C00V H00V 119.2 . . ?
C00O C00V C00M 121.7(3) . . ?
C00O C00V H00V 119.2 . . ?
C00X C00W H00W 119.6 . . ?
C019 C00W H00W 119.6 . . ?
C019 C00W C00X 120.8(3) . . ?
C00W C00X H00X 119.7 . . ?
C01D C00X C00W 120.5(4) . . ?
C01D C00X H00X 119.7 . . ?
N009 C00Y N00A 112.2(3) . . ?
N009 C00Y C00C 120.4(3) . . ?
N00A C00Y C00C 127.4(3) . . ?
C017 C00Z H00Z 120.1 . . ?
C017 C00Z C01A 119.9(3) . . ?
C01A C00Z H00Z 120.1 . . ?
C00N C011 H011 120.0 . . ?
C018 C011 C00N 119.9(3) . . ?
C018 C011 H011 120.0 . . ?
C016 C012 H012 120.3 . . ?
C016 C012 C01G 119.5(3) . . ?
C01G C012 H012 120.3 . . ?
C00F C013 H013 121.8 . . ?
C00M C013 C00F 116.3(3) . . ?
C00M C013 H013 121.8 . . ?
C01B C014 P003 121.2(3) . . ?
C01L C014 P003 119.4(3) . . ?
C01L C014 C01B 118.9(3) . . ?
C00N C015 H015 119.8 . . ?
C01I C015 C00N 120.4(3) . . ?
C01I C015 H015 119.8 . . ?
C00G C016 H016 119.6 . . ?
C012 C016 C00G 120.8(3) . . ?
C012 C016 H016 119.6 . . ?
C00I C017 H017 119.4 . . ?
C00Z C017 C00I 121.2(3) . . ?
C00Z C017 H017 119.4 . . ?
C011 C018 H018 119.7 . . ?
C01J C018 C011 120.5(3) . . ?
C01J C018 H018 119.7 . . ?
C00W C019 P003 117.7(3) . . ?
C00W C019 C01F 118.4(3) . . ?
C01F C019 P003 124.0(3) . . ?
C00P C01A C00Z 119.4(3) . . ?
C00P C01A H01A 120.3 . . ?
C00Z C01A H01A 120.3 . . ?
C014 C01B H01B 119.7 . . ?
C01N C01B C014 120.6(4) . . ?
C01N C01B H01B 119.7 . . ?
C00X C01D H01D 120.6 . . ?
C01K C01D C00X 118.9(4) . . ?
C01K C01D H01D 120.6 . . ?
C00Q C01E H01E 119.7 . . ?
C01G C01E C00Q 120.6(3) . . ?
C01G C01E H01E 119.7 . . ?
C019 C01F H01F 119.8 . . ?
C01K C01F C019 120.3(4) . . ?
C01K C01F H01F 119.8 . . ?
C012 C01G C01E 120.4(3) . . ?
C012 C01G H01G 119.8 . . ?
C01E C01G H01G 119.8 . . ?
C015 C01I H01I 120.0 . . ?
C015 C01I C01J 120.1(3) . . ?
C01J C01I H01I 120.0 . . ?
C018 C01J C01I 119.8(3) . . ?
C018 C01J H01J 120.1 . . ?
C01I C01J H01J 120.1 . . ?
C01D C01K C01F 121.1(4) . . ?
C01D C01K H01K 119.4 . . ?
C01F C01K H01K 119.4 . . ?
C014 C01L H01L 120.1 . . ?
C014 C01L C01O 119.8(3) . . ?
C01O C01L H01L 120.1 . . ?
C01N C01M H01M 120.0 . . ?
C01O C01M H01M 120.0 . . ?
C01O C01M C01N 120.1(4) . . ?
C01B C01N H01N 120.0 . . ?
C01M C01N C01B 120.0(4) . . ?
C01M C01N H01N 120.0 . . ?
C01L C01O H01O 119.7 . . ?
C01M C01O C01L 120.6(4) . . ?
C01M C01O H01O 119.7 . . ?

_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 0.000 211.1 30.4 ?


_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_16sepa_a
_database_code_depnum_ccdc_archive 'CCDC 1954543'
loop_
_audit_author_name
_audit_author_address
'Milan Maji'
;IIT Kanpur
India
;
_audit_update_record             
;
2019-09-18 deposited with the CCDC.	2019-11-04 downloaded from the CCDC.
;
_audit_creation_date             2019-09-18
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.07.26 svn.r3523 for OlexSys, GUI svn.r5532)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        complex_C
_chemical_formula_moiety         'C50 H43 N3 O2 P2 Ru, Cl, 0.5(C2 H4 Cl4)'
_chemical_formula_sum            'C51 H45 Cl3 N3 O2 P2 Ru'
_chemical_formula_weight         1001.26
_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      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   19.4234(8)
_cell_length_b                   14.5749(7)
_cell_length_c                   16.5414(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4682.8(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6035
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.304
_cell_measurement_theta_min      2.677
_shelx_estimated_absorpt_T_max   0.994
_shelx_estimated_absorpt_T_min   0.994
_exptl_absorpt_coefficient_mu    0.618
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.7059
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
'SADABS-20/2 (Bruker,2016/2) was used for absorption correction'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2052
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0789
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            68913
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.304
_diffrn_reflns_theta_min         2.677
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SADABS-20/2 (Bruker,2016/2)'
_diffrn_measurement_method       ?
_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                4826
_reflns_number_total             6035
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.397
_refine_diff_density_min         -1.284
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.168
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         6035
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0501
_refine_ls_restrained_S_all      1.204
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0116P)²+13.4946P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0900
_refine_ls_wR_factor_ref         0.0984
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H01C,H01D} of C017, All N(H) groups
 At 1.5 times of:
  {H01A,H01B} of C014
2. Uiso/Uaniso restraints and constraints
C016 \\sim C015: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002
C015 \\sim C00C: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002
3. Others
 Fixed Sof: H01C(0.5) H01D(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C017(H01C,H01D)
4.b Aromatic/amide H refined with riding coordinates:
 N009(H009), C00B(H00B), C00F(H00F), C00G(H00G), C00H(H00H), C00K(H00K),
 C00L(H00L), C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q),
 C00S(H00S), C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y), C010(H010),
 C011(H011), C012(H012), C013(H013), C015(H015), C016(H016)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru01 Ru 0.20106(2) 0.750000 0.43028(2) 0.01170(8) Uani 1 2 d S T P . .
P02 P 0.20067(4) 0.58821(5) 0.42679(4) 0.01292(14) Uani 1 1 d . . . . .
Cl03 Cl 0.50827(5) 0.750000 0.65385(7) 0.0239(2) Uani 1 2 d S T P . .
Cl04 Cl 0.68156(8) 0.750000 0.40591(9) 0.0535(4) Uani 1 2 d S T P . .
Cl05 Cl 0.76341(12) 0.750000 0.55115(11) 0.0731(6) Uani 1 2 d S T P . .
O006 O 0.04921(17) 0.750000 0.4010(2) 0.0290(8) Uani 1 2 d S T P . .
O007 O 0.10662(15) 0.750000 0.59076(18) 0.0231(7) Uani 1 2 d S T P . .
N008 N 0.30872(17) 0.750000 0.4430(2) 0.0155(7) Uani 1 2 d S T P . .
N009 N 0.40294(18) 0.750000 0.5196(2) 0.0203(8) Uani 1 2 d S T P . .
H009 H 0.429090 0.750000 0.562999 0.024 Uiso 1 2 calc RS T P . .
N00A N 0.21848(17) 0.750000 0.5627(2) 0.0155(7) Uani 1 2 d S T P . .
C00B C 0.13395(15) 0.4432(2) 0.34858(18) 0.0200(6) Uani 1 1 d . . . . .
H00B H 0.144078 0.408919 0.395961 0.024 Uiso 1 1 calc R . . . .
C00C C 0.15408(19) 0.5345(2) 0.3437(2) 0.0284(6) Uani 1 1 d . U . . .
C00D C 0.3333(2) 0.750000 0.5173(2) 0.0151(8) Uani 1 2 d S T P . .
C00E C 0.15943(15) 0.5328(2) 0.51411(17) 0.0168(6) Uani 1 1 d . . . . .
C00F C 0.09944(16) 0.4016(2) 0.2855(2) 0.0255(7) Uani 1 1 d . . . . .
H00F H 0.085664 0.339294 0.290037 0.031 Uiso 1 1 calc R . . . .
C00G C 0.3699(3) 0.750000 0.3083(3) 0.0264(10) Uani 1 2 d S T P . .
H00G H 0.329759 0.750000 0.275409 0.032 Uiso 1 2 calc RS T P . .
C00H C 0.33061(15) 0.5404(2) 0.48639(18) 0.0190(6) Uani 1 1 d . . . . .
H00H H 0.316128 0.570187 0.534536 0.023 Uiso 1 1 calc R . . . .
C00I C 0.1065(2) 0.750000 0.4144(2) 0.0190(9) Uani 1 2 d S T P . .
C00J C 0.28564(14) 0.53474(19) 0.42100(17) 0.0156(6) Uani 1 1 d . . . . .
C00K C 0.39611(17) 0.5031(2) 0.4823(2) 0.0261(7) Uani 1 1 d . . . . .
H00K H 0.426238 0.507649 0.527385 0.031 Uiso 1 1 calc R . . . .
C00L C 0.30850(16) 0.4923(2) 0.35030(19) 0.0240(7) Uani 1 1 d . . . . .
H00L H 0.279114 0.489156 0.304474 0.029 Uiso 1 1 calc R . . . .
C00M C 0.4353(3) 0.750000 0.2749(3) 0.0350(12) Uani 1 2 d S T P . .
H00M H 0.440165 0.750000 0.217724 0.042 Uiso 1 2 calc RS T P . .
C00N C 0.1873(3) 0.750000 0.7028(3) 0.0246(10) Uani 1 2 d S T P . .
H00N H 0.152227 0.750000 0.742824 0.029 Uiso 1 2 calc RS T P . .
C00O C 0.09063(17) 0.5546(2) 0.5289(2) 0.0258(7) Uani 1 1 d . . . . .
H00O H 0.067808 0.597489 0.494994 0.031 Uiso 1 1 calc R . . . .
C00P C 0.3064(2) 0.750000 0.6656(3) 0.0250(10) Uani 1 2 d S T P . .
H00P H 0.353737 0.750000 0.679879 0.030 Uiso 1 2 calc RS T P . .
C00Q C 0.41750(17) 0.4596(3) 0.4130(2) 0.0325(8) Uani 1 1 d . . . . .
H00Q H 0.462052 0.432856 0.410476 0.039 Uiso 1 1 calc R . . . .
C00R C 0.2860(2) 0.750000 0.5856(2) 0.0158(8) Uani 1 2 d S T P . .
C00S C 0.19127(18) 0.4695(2) 0.5648(2) 0.0305(8) Uani 1 1 d . . . . .
H00S H 0.237857 0.452683 0.555519 0.037 Uiso 1 1 calc R . . . .
C00T C 0.1706(2) 0.750000 0.6203(3) 0.0183(9) Uani 1 2 d S T P . .
C00U C 0.3657(2) 0.750000 0.3923(3) 0.0203(9) Uani 1 2 d S T P . .
C00V C 0.4941(3) 0.750000 0.3232(4) 0.0384(13) Uani 1 2 d S T P . .
H00V H 0.538041 0.750000 0.297880 0.046 Uiso 1 2 calc RS T P . .
C00W C 0.05508(18) 0.5145(2) 0.5925(2) 0.0317(8) Uani 1 1 d . . . . .
H00W H 0.008062 0.529468 0.601251 0.038 Uiso 1 1 calc R . . . .
C00X C 0.37393(18) 0.4548(3) 0.3468(2) 0.0348(8) Uani 1 1 d . . . . .
H00X H 0.389062 0.425585 0.298679 0.042 Uiso 1 1 calc R . . . .
C00Y C 0.4906(3) 0.750000 0.4066(4) 0.0341(12) Uani 1 2 d S T P . .
H00Y H 0.530873 0.750000 0.439221 0.041 Uiso 1 2 calc RS T P . .
C00Z C 0.4248(2) 0.750000 0.4402(3) 0.0236(9) Uani 1 2 d S T P . .
C010 C 0.0874(2) 0.4534(3) 0.6428(2) 0.0374(9) Uani 1 1 d . . . . .
H010 H 0.063117 0.426862 0.686865 0.045 Uiso 1 1 calc R . . . .
C011 C 0.1552(2) 0.4307(3) 0.6291(2) 0.0433(10) Uani 1 1 d . . . . .
H011 H 0.177618 0.388219 0.663821 0.052 Uiso 1 1 calc R . . . .
C012 C 0.0849(2) 0.4498(3) 0.2164(2) 0.0415(10) Uani 1 1 d . . . . .
H012 H 0.060525 0.421407 0.173463 0.050 Uiso 1 1 calc R . . . .
C013 C 0.2557(3) 0.750000 0.7243(3) 0.0321(11) Uani 1 2 d S T P . .
H013 H 0.268247 0.750000 0.779824 0.039 Uiso 1 2 calc RS T P . .
C014 C 0.0511(3) 0.750000 0.6485(4) 0.0359(12) Uani 1 2 d S T P . .
H01A H 0.055(2) 0.688(3) 0.682(3) 0.054 Uiso 1 1 d R . . A -1
H01B H 0.0122(19) 0.776(3) 0.616(2) 0.054 Uiso 1 1 d R . . B -1
C015 C 0.1400(2) 0.5824(2) 0.2735(2) 0.0368(6) Uani 1 1 d . U . . .
H015 H 0.153553 0.644779 0.268821 0.044 Uiso 1 1 calc R . . . .
C016 C 0.1061(2) 0.5401(3) 0.2097(2) 0.0415(7) Uani 1 1 d . U . . .
H016 H 0.097378 0.573195 0.161283 0.050 Uiso 1 1 calc R . . . .
C017 C 0.6814(4) 0.750000 0.5122(4) 0.068(2) Uani 1 2 d S T P . .
H01C H 0.656497 0.804924 0.531865 0.082 Uiso 0.5 1 calc R . . . .
H01D H 0.656497 0.695076 0.531865 0.082 Uiso 0.5 1 calc R . . . .
H H 0.207(3) 0.750000 0.330(3) 0.034(15) Uiso 1 2 d S T P . .


_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
Ru01 P02 2.3588(7) . ?
Ru01 P02 2.3588(7) 7_575 ?
Ru01 N008 2.102(3) . ?
Ru01 N00A 2.216(3) . ?
Ru01 C00I 1.854(4) . ?
Ru01 H 1.66(5) . ?
P02 C00C 1.823(3) . ?
P02 C00E 1.838(3) . ?
P02 C00J 1.828(3) . ?
Cl04 C017 1.758(7) . ?
Cl05 C017 1.719(7) . ?
O006 C00I 1.136(5) . ?
O007 C00T 1.336(5) . ?
O007 C014 1.440(6) . ?
N008 C00D 1.320(5) . ?
N008 C00U 1.389(5) . ?
N009 H009 0.8800 . ?
N009 C00D 1.352(5) . ?
N009 C00Z 1.380(6) . ?
N00A C00R 1.364(5) . ?
N00A C00T 1.331(5) . ?
C00B H00B 0.9500 . ?
C00B C00C 1.390(4) . ?
C00B C00F 1.380(4) . ?
C00C C015 1.383(5) . ?
C00D C00R 1.456(6) . ?
C00E C00O 1.395(4) . ?
C00E C00S 1.391(4) . ?
C00F H00F 0.9500 . ?
C00F C012 1.371(5) . ?
C00G H00G 0.9500 . ?
C00G C00M 1.386(7) . ?
C00G C00U 1.391(6) . ?
C00H H00H 0.9500 . ?
C00H C00J 1.393(4) . ?
C00H C00K 1.385(4) . ?
C00J C00L 1.395(4) . ?
C00K H00K 0.9500 . ?
C00K C00Q 1.375(5) . ?
C00L H00L 0.9500 . ?
C00L C00X 1.385(5) . ?
C00M H00M 0.9500 . ?
C00M C00V 1.394(8) . ?
C00N H00N 0.9500 . ?
C00N C00T 1.403(6) . ?
C00N C013 1.376(7) . ?
C00O H00O 0.9500 . ?
C00O C00W 1.387(5) . ?
C00P H00P 0.9500 . ?
C00P C00R 1.383(6) . ?
C00P C013 1.381(7) . ?
C00Q H00Q 0.9500 . ?
C00Q C00X 1.385(5) . ?
C00S H00S 0.9500 . ?
C00S C011 1.394(5) . ?
C00U C00Z 1.396(6) . ?
C00V H00V 0.9500 . ?
C00V C00Y 1.381(8) . ?
C00W H00W 0.9500 . ?
C00W C010 1.371(5) . ?
C00X H00X 0.9500 . ?
C00Y H00Y 0.9500 . ?
C00Y C00Z 1.394(6) . ?
C010 H010 0.9500 . ?
C010 C011 1.377(5) . ?
C011 H011 0.9500 . ?
C012 H012 0.9500 . ?
C012 C016 1.382(5) . ?
C013 H013 0.9500 . ?
C014 H01A 1.06(4) . ?
C014 H01B 1.00(4) . ?
C015 H015 0.9500 . ?
C015 C016 1.388(5) . ?
C016 H016 0.9500 . ?
C017 H01C 0.9900 . ?
C017 H01D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P02 Ru01 P02 177.17(4) 7_575 . ?
P02 Ru01 H 88.61(2) . . ?
P02 Ru01 H 88.61(2) 7_575 . ?
N008 Ru01 P02 90.32(2) . . ?
N008 Ru01 P02 90.32(2) . 7_575 ?
N008 Ru01 N00A 75.48(13) . . ?
N008 Ru01 H 92.0(18) . . ?
N00A Ru01 P02 91.412(19) . . ?
N00A Ru01 P02 91.413(19) . 7_575 ?
N00A Ru01 H 167.4(18) . . ?
C00I Ru01 P02 89.62(2) . 7_575 ?
C00I Ru01 P02 89.62(2) . . ?
C00I Ru01 N008 177.62(16) . . ?
C00I Ru01 N00A 106.91(15) . . ?
C00I Ru01 H 85.7(18) . . ?
C00C P02 Ru01 116.70(11) . . ?
C00C P02 C00E 100.81(15) . . ?
C00C P02 C00J 103.05(15) . . ?
C00E P02 Ru01 114.92(10) . . ?
C00J P02 Ru01 115.13(9) . . ?
C00J P02 C00E 104.32(13) . . ?
C00T O007 C014 117.0(4) . . ?
C00D N008 Ru01 117.0(3) . . ?
C00D N008 C00U 105.9(3) . . ?
C00U N008 Ru01 137.1(3) . . ?
C00D N009 H009 126.8 . . ?
C00D N009 C00Z 106.4(4) . . ?
C00Z N009 H009 126.8 . . ?
C00R N00A Ru01 114.9(3) . . ?
C00T N00A Ru01 126.9(3) . . ?
C00T N00A C00R 118.2(4) . . ?
C00C C00B H00B 119.6 . . ?
C00F C00B H00B 119.6 . . ?
C00F C00B C00C 120.9(3) . . ?
C00B C00C P02 120.5(2) . . ?
C015 C00C P02 121.0(3) . . ?
C015 C00C C00B 118.5(3) . . ?
N008 C00D N009 112.8(4) . . ?
N008 C00D C00R 119.5(4) . . ?
N009 C00D C00R 127.6(4) . . ?
C00O C00E P02 117.1(2) . . ?
C00S C00E P02 124.8(2) . . ?
C00S C00E C00O 118.1(3) . . ?
C00B C00F H00F 119.8 . . ?
C012 C00F C00B 120.3(3) . . ?
C012 C00F H00F 119.8 . . ?
C00M C00G H00G 121.6 . . ?
C00M C00G C00U 116.8(5) . . ?
C00U C00G H00G 121.6 . . ?
C00J C00H H00H 119.5 . . ?
C00K C00H H00H 119.5 . . ?
C00K C00H C00J 121.0(3) . . ?
O006 C00I Ru01 176.8(4) . . ?
C00H C00J P02 120.0(2) . . ?
C00H C00J C00L 118.5(3) . . ?
C00L C00J P02 121.3(2) . . ?
C00H C00K H00K 120.0 . . ?
C00Q C00K C00H 119.9(3) . . ?
C00Q C00K H00K 120.0 . . ?
C00J C00L H00L 119.9 . . ?
C00X C00L C00J 120.1(3) . . ?
C00X C00L H00L 119.9 . . ?
C00G C00M H00M 119.2 . . ?
C00G C00M C00V 121.5(5) . . ?
C00V C00M H00M 119.2 . . ?
C00T C00N H00N 120.8 . . ?
C013 C00N H00N 120.8 . . ?
C013 C00N C00T 118.3(4) . . ?
C00E C00O H00O 119.5 . . ?
C00W C00O C00E 120.9(3) . . ?
C00W C00O H00O 119.5 . . ?
C00R C00P H00P 121.0 . . ?
C013 C00P H00P 121.0 . . ?
C013 C00P C00R 118.0(4) . . ?
C00K C00Q H00Q 120.1 . . ?
C00K C00Q C00X 119.8(3) . . ?
C00X C00Q H00Q 120.1 . . ?
N00A C00R C00D 113.1(3) . . ?
N00A C00R C00P 122.7(4) . . ?
C00P C00R C00D 124.1(4) . . ?
C00E C00S H00S 119.8 . . ?
C00E C00S C011 120.4(3) . . ?
C011 C00S H00S 119.8 . . ?
O007 C00T C00N 124.8(4) . . ?
N00A C00T O007 112.9(4) . . ?
N00A C00T C00N 122.4(4) . . ?
N008 C00U C00G 130.5(4) . . ?
N008 C00U C00Z 108.2(4) . . ?
C00G C00U C00Z 121.3(4) . . ?
C00M C00V H00V 118.9 . . ?
C00Y C00V C00M 122.1(5) . . ?
C00Y C00V H00V 118.9 . . ?
C00O C00W H00W 119.8 . . ?
C010 C00W C00O 120.4(3) . . ?
C010 C00W H00W 119.8 . . ?
C00L C00X C00Q 120.5(3) . . ?
C00L C00X H00X 119.7 . . ?
C00Q C00X H00X 119.7 . . ?
C00V C00Y H00Y 121.8 . . ?
C00V C00Y C00Z 116.3(5) . . ?
C00Z C00Y H00Y 121.8 . . ?
N009 C00Z C00U 106.7(4) . . ?
N009 C00Z C00Y 131.5(5) . . ?
C00Y C00Z C00U 121.9(5) . . ?
C00W C010 H010 120.2 . . ?
C00W C010 C011 119.6(3) . . ?
C011 C010 H010 120.2 . . ?
C00S C011 H011 119.7 . . ?
C010 C011 C00S 120.6(4) . . ?
C010 C011 H011 119.7 . . ?
C00F C012 H012 120.2 . . ?
C00F C012 C016 119.6(3) . . ?
C016 C012 H012 120.2 . . ?
C00N C013 C00P 120.4(4) . . ?
C00N C013 H013 119.8 . . ?
C00P C013 H013 119.8 . . ?
O007 C014 H01A 108(2) . . ?
O007 C014 H01B 102(2) . . ?
H01A C014 H01B 131(3) . . ?
C00C C015 H015 119.7 . . ?
C00C C015 C016 120.6(3) . . ?
C016 C015 H015 119.7 . . ?
C012 C016 C015 120.1(3) . . ?
C012 C016 H016 119.9 . . ?
C015 C016 H016 119.9 . . ?
Cl04 C017 H01C 109.2 . . ?
Cl04 C017 H01D 109.2 . . ?
Cl05 C017 Cl04 111.9(4) . . ?
Cl05 C017 H01C 109.2 . . ?
Cl05 C017 H01D 109.2 . . ?
H01C C017 H01D 107.9 . . ?

_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_complex_e
_database_code_depnum_ccdc_archive 'CCDC 1953618'
loop_
_audit_author_name
_audit_author_address
'MILAN MAJI'
;IIT KANPUR
India
;
_audit_update_record             
;
2019-10-15 deposited with the CCDC.	2019-11-04 downloaded from the CCDC.
;
_audit_creation_date             2019-10-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C49 H40 N3 O P2 Ru, Cl, 2(C3 H3)'
_chemical_formula_sum            'C55 H46 Cl N3 O P2 Ru'
_chemical_formula_weight         963.41
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.693(5)
_cell_length_b                   24.331(5)
_cell_length_c                   19.244(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 91.923(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     4536(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8965
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.53
_shelx_estimated_absorpt_T_max   0.995
_shelx_estimated_absorpt_T_min   0.995
_exptl_absorpt_coefficient_mu    0.519
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.7059
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0883 before and 0.0688 after correction.
The Ratio of minimum to maximum transmission is 0.9466.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1984
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1061
_diffrn_reflns_av_unetI/netI     0.0735
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            71173
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.300
_diffrn_reflns_theta_min         2.263
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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                7588
_reflns_number_total             11255
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         2.414
_refine_diff_density_min         -1.237
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     572
_refine_ls_number_reflns         11255
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0977
_refine_ls_R_factor_gt           0.0502
_refine_ls_restrained_S_all      1.082
_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)+(0.0495P)²+8.2511P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1122
_refine_ls_wR_factor_ref         0.1406
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C006(H006), N008(H008), C010(H010), C011(H011), C012(H012), C014(H014),
 C015(H015), C016(H016), C020(H020), C021(H021), C022(H022), C025(H025),
 C027(H027), C028(H028), C029(H029), C030(H030), C032(H032), C034(H034),
 C035(H035), C037(H037), C040(H040), C042(H042), C044(H044), C045(H045),
 C046(H046), C047(H047), C049(H049), C050(H050), C051(H051), C052(H052),
 C053(H053), C054(H054), C055(H055), C056(H056), C057(H057), C058(H058),
 C059(H059), C060(H060), C0AA(H0AA), C1(H1), C4(H4), C5(H5), C2(H2), C1AA(H1AA),
  C2AA(H2AA)
;
_atom_sites_solution_hydrogens   mixed
_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
Ru01 Ru 0.18143(3) 0.21159(2) 0.72323(2) 0.01579(9) Uani 1 1 d . . . . .
P02 P 0.19607(10) 0.30457(4) 0.69026(5) 0.0164(2) Uani 1 1 d . . . . .
P03 P 0.20309(10) 0.11848(4) 0.75636(5) 0.0172(2) Uani 1 1 d . . . . .
O005 O 0.3667(3) 0.24369(12) 0.84349(14) 0.0266(6) Uani 1 1 d . . . . .
C006 C 0.1399(5) -0.01684(18) 0.6296(2) 0.0303(10) Uani 1 1 d . . . . .
H006 H 0.191924 -0.046841 0.612792 0.036 Uiso 1 1 calc R . . . .
N007 N -0.0388(3) 0.21853(13) 0.75260(17) 0.0207(7) Uani 1 1 d . . . . .
N008 N -0.1353(3) 0.18225(13) 0.57308(17) 0.0236(7) Uani 1 1 d . . . . .
H008 H -0.225007 0.181212 0.564599 0.028 Uiso 1 1 calc R . . . .
N009 N 0.0664(3) 0.19100(13) 0.63178(15) 0.0171(6) Uani 1 1 d . . . . .
C010 C -0.0070(5) 0.0390(2) 0.9099(2) 0.0370(11) Uani 1 1 d . . . . .
H010 H -0.049048 0.004222 0.916618 0.044 Uiso 1 1 calc R . . . .
C011 C 0.0086(5) 0.32303(18) 0.4686(2) 0.0350(11) Uani 1 1 d . . . . .
H011 H -0.030770 0.323991 0.422745 0.042 Uiso 1 1 calc R . . . .
C012 C -0.0131(4) 0.43881(17) 0.7630(2) 0.0274(9) Uani 1 1 d . . . . .
H012 H -0.052989 0.471528 0.744394 0.033 Uiso 1 1 calc R . . . .
C013 C 0.1292(4) 0.06574(15) 0.69821(19) 0.0194(8) Uani 1 1 d . . . . .
C014 C -0.0171(4) 0.31167(16) 0.5914(2) 0.0231(8) Uani 1 1 d . . . . .
H014 H -0.074871 0.306103 0.629678 0.028 Uiso 1 1 calc R . . . .
C015 C -0.3220(5) 0.22877(19) 0.7710(3) 0.0351(11) Uani 1 1 d . . . . .
H015 H -0.418205 0.232587 0.777671 0.042 Uiso 1 1 calc R . . . .
C016 C 0.1039(4) 0.34336(16) 0.81690(19) 0.0204(8) Uani 1 1 d . . . . .
H016 H 0.144197 0.310820 0.835809 0.025 Uiso 1 1 calc R . . . .
C017 C 0.3840(4) 0.09825(16) 0.76832(19) 0.0202(8) Uani 1 1 d . . . . .
C018 C 0.1224(4) 0.10059(16) 0.83872(19) 0.0214(8) Uani 1 1 d . . . . .
C019 C 0.1062(4) 0.35289(15) 0.74533(18) 0.0174(7) Uani 1 1 d . . . . .
C020 C -0.0746(5) 0.31313(18) 0.5246(2) 0.0306(10) Uani 1 1 d . . . . .
H020 H -0.170840 0.307366 0.517068 0.037 Uiso 1 1 calc R . . . .
C021 C -0.2738(4) 0.21376(17) 0.7062(2) 0.0285(9) Uani 1 1 d . . . . .
H021 H -0.335729 0.207036 0.667874 0.034 Uiso 1 1 calc R . . . .
C022 C 0.4391(4) 0.08167(16) 0.8322(2) 0.0233(8) Uani 1 1 d . . . . .
H022 H 0.380882 0.078340 0.870708 0.028 Uiso 1 1 calc R . . . .
C024 C 0.1250(4) 0.31830(15) 0.60310(19) 0.0190(8) Uani 1 1 d . . . . .
C025 C -0.0407(5) 0.16058(17) 0.4555(2) 0.0290(9) Uani 1 1 d . . . . .
H025 H -0.126551 0.156877 0.430678 0.035 Uiso 1 1 calc R . . . .
C026 C 0.3700(4) 0.33360(16) 0.68937(19) 0.0198(8) Uani 1 1 d . . . . .
C027 C 0.6637(4) 0.07368(17) 0.7843(2) 0.0284(9) Uani 1 1 d . . . . .
H027 H 0.759297 0.065595 0.789651 0.034 Uiso 1 1 calc R . . . .
C028 C 0.4707(4) 0.10253(16) 0.7122(2) 0.0230(8) Uani 1 1 d . . . . .
H028 H 0.434264 0.114614 0.668410 0.028 Uiso 1 1 calc R . . . .
C029 C -0.0159(4) 0.42846(17) 0.8338(2) 0.0241(8) Uani 1 1 d . . . . .
H029 H -0.058442 0.453962 0.863721 0.029 Uiso 1 1 calc R . . . .
C030 C 0.2177(4) 0.17185(16) 0.53029(19) 0.0225(8) Uani 1 1 d . . . . .
H030 H 0.303747 0.175789 0.554868 0.027 Uiso 1 1 calc R . . . .
C031 C -0.1326(4) 0.20902(16) 0.6998(2) 0.0213(8) Uani 1 1 d . . . . .
C032 C 0.0430(4) 0.38110(16) 0.8607(2) 0.0228(8) Uani 1 1 d . . . . .
H032 H 0.041931 0.374233 0.909300 0.027 Uiso 1 1 calc R . . . .
C033 C -0.0704(4) 0.19385(15) 0.6346(2) 0.0199(8) Uani 1 1 d . . . . .
C034 C 0.6090(4) 0.08938(16) 0.7197(2) 0.0252(9) Uani 1 1 d . . . . .
H034 H 0.666536 0.091079 0.680795 0.030 Uiso 1 1 calc R . . . .
C035 C 0.4063(4) 0.38156(17) 0.7245(2) 0.0252(9) Uani 1 1 d . . . . .
H035 H 0.339903 0.399960 0.751286 0.030 Uiso 1 1 calc R . . . .
C036 C 0.0931(4) 0.17784(15) 0.56331(19) 0.0199(8) Uani 1 1 d . . . . .
C037 C -0.0746(4) 0.03056(17) 0.6381(2) 0.0294(9) Uani 1 1 d . . . . .
H037 H -0.170458 0.033464 0.626622 0.035 Uiso 1 1 calc R . . . .
C038 C -0.0335(4) 0.17233(16) 0.5260(2) 0.0219(8) Uani 1 1 d . . . . .
C040 C 0.2070(4) 0.32853(16) 0.54654(19) 0.0239(8) Uani 1 1 d . . . . .
H040 H 0.303639 0.333541 0.553623 0.029 Uiso 1 1 calc R . . . .
C042 C 0.0483(4) 0.40119(16) 0.71938(19) 0.0222(8) Uani 1 1 d . . . . .
H042 H 0.050771 0.408654 0.670984 0.027 Uiso 1 1 calc R . . . .
C043 C 0.2910(4) 0.23067(16) 0.7988(2) 0.0207(8) Uani 1 1 d . . . . .
C044 C 0.4699(4) 0.30734(18) 0.6500(2) 0.0247(9) Uani 1 1 d . . . . .
H044 H 0.448254 0.273781 0.626862 0.030 Uiso 1 1 calc R . . . .
C045 C 0.5395(4) 0.40301(18) 0.7209(2) 0.0313(10) Uani 1 1 d . . . . .
H045 H 0.564055 0.435186 0.746447 0.038 Uiso 1 1 calc R . . . .
C046 C 0.6355(4) 0.37760(19) 0.6805(2) 0.0327(10) Uani 1 1 d . . . . .
H046 H 0.725466 0.392628 0.677201 0.039 Uiso 1 1 calc R . . . .
C047 C 0.0837(5) 0.15451(17) 0.4231(2) 0.0291(10) Uani 1 1 d . . . . .
H047 H 0.083164 0.146539 0.374770 0.035 Uiso 1 1 calc R . . . .
C049 C 0.2103(5) 0.15982(17) 0.4597(2) 0.0278(9) Uani 1 1 d . . . . .
H049 H 0.293441 0.155073 0.435567 0.033 Uiso 1 1 calc R . . . .
C050 C 0.5802(4) 0.06976(17) 0.8405(2) 0.0289(9) Uani 1 1 d . . . . .
H050 H 0.617947 0.059046 0.884641 0.035 Uiso 1 1 calc R . . . .
C051 C 0.0619(4) 0.04935(18) 0.8488(2) 0.0302(10) Uani 1 1 d . . . . .
H051 H 0.067557 0.021629 0.814280 0.036 Uiso 1 1 calc R . . . .
C052 C -0.0888(4) 0.23285(16) 0.8141(2) 0.0241(8) Uani 1 1 d . . . . .
H052 H -0.025494 0.239801 0.851851 0.029 Uiso 1 1 calc R . . . .
C053 C -0.2286(5) 0.23795(17) 0.8250(2) 0.0311(10) Uani 1 1 d . . . . .
H053 H -0.259868 0.247753 0.869555 0.037 Uiso 1 1 calc R . . . .
C054 C 0.2040(4) 0.02247(16) 0.6722(2) 0.0245(9) Uani 1 1 d . . . . .
H054 H 0.299909 0.019513 0.683452 0.029 Uiso 1 1 calc R . . . .
C055 C 0.1481(5) 0.33145(18) 0.4796(2) 0.0306(10) Uani 1 1 d . . . . .
H055 H 0.204442 0.339280 0.441358 0.037 Uiso 1 1 calc R . . . .
C056 C 0.5999(4) 0.33026(18) 0.6448(2) 0.0298(9) Uani 1 1 d . . . . .
H056 H 0.665473 0.313124 0.616310 0.036 Uiso 1 1 calc R . . . .
C057 C -0.0112(4) 0.06910(16) 0.6809(2) 0.0233(8) Uani 1 1 d . . . . .
H057 H -0.064105 0.098375 0.698929 0.028 Uiso 1 1 calc R . . . .
C058 C 0.1161(4) 0.13964(18) 0.8914(2) 0.0256(9) Uani 1 1 d . . . . .
H058 H 0.159351 0.174314 0.885703 0.031 Uiso 1 1 calc R . . . .
C059 C 0.0476(5) 0.1288(2) 0.9523(2) 0.0328(10) Uani 1 1 d . . . . .
H059 H 0.044129 0.155816 0.987772 0.039 Uiso 1 1 calc R . . . .
C060 C -0.0149(5) 0.0786(2) 0.9607(2) 0.0381(11) Uani 1 1 d . . . . .
H060 H -0.063661 0.071319 1.001669 0.046 Uiso 1 1 calc R . . . .
C0AA C 0.0020(5) -0.01259(18) 0.6116(2) 0.0316(10) Uani 1 1 d . . . . .
H0AA H -0.040766 -0.038851 0.581345 0.038 Uiso 1 1 calc R . . . .
Cl1 Cl -0.41959(12) 0.21398(6) 0.51469(7) 0.0464(3) Uani 1 1 d . . . . .
C1 C -0.0097(6) 0.4458(2) 1.0198(2) 0.0443(13) Uani 1 1 d . . . . .
H1 H -0.015441 0.408419 1.033712 0.053 Uiso 1 1 calc R . . . .
C4 C 0.1169(6) 0.4693(2) 1.0099(2) 0.0484(14) Uani 1 1 d . . . . .
H4 H 0.198516 0.448054 1.016586 0.058 Uiso 1 1 calc R . . . .
C5 C -0.1262(6) 0.4757(2) 1.0099(2) 0.0465(14) Uani 1 1 d . . . . .
H5 H -0.213845 0.459402 1.016360 0.056 Uiso 1 1 calc R . . . .
C2 C -0.0326(7) 0.4547(2) 0.5370(2) 0.0501(15) Uani 1 1 d . . . . .
H2 H -0.055371 0.422762 0.562649 0.060 Uiso 1 1 calc R . . . .
C1AA C -0.1338(6) 0.4804(2) 0.4968(2) 0.0435(12) Uani 1 1 d . . . . .
H1AA H -0.225568 0.466570 0.495219 0.052 Uiso 1 1 calc R . . . .
C2AA C 0.1009(6) 0.4743(2) 0.5407(3) 0.0489(14) Uani 1 1 d . . . . .
H2AA H 0.169223 0.456389 0.569097 0.059 Uiso 1 1 calc R . . . .
H H 0.323(4) 0.2017(18) 0.689(2) 0.034(12) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru01 P02 2.3552(11) . ?
Ru01 P03 2.3609(11) . ?
Ru01 N007 2.233(3) . ?
Ru01 N009 2.112(3) . ?
Ru01 C043 1.831(4) . ?
P02 C019 1.824(4) . ?
P02 C024 1.823(4) . ?
P02 C026 1.828(4) . ?
P03 C013 1.833(4) . ?
P03 C017 1.828(4) . ?
P03 C018 1.843(4) . ?
O005 C043 1.157(5) . ?
C006 C054 1.393(6) . ?
C006 C0AA 1.373(6) . ?
N007 C031 1.359(5) . ?
N007 C052 1.340(5) . ?
N008 C033 1.352(5) . ?
N008 C038 1.383(5) . ?
N009 C033 1.331(5) . ?
N009 C036 1.389(5) . ?
C010 C051 1.395(6) . ?
C010 C060 1.376(7) . ?
C011 C020 1.388(6) . ?
C011 C055 1.377(6) . ?
C012 C029 1.386(5) . ?
C012 C042 1.390(5) . ?
C013 C054 1.382(5) . ?
C013 C057 1.392(5) . ?
C014 C020 1.384(5) . ?
C014 C024 1.397(5) . ?
C015 C021 1.394(6) . ?
C015 C053 1.373(7) . ?
C016 C019 1.398(5) . ?
C016 C032 1.392(5) . ?
C017 C022 1.384(5) . ?
C017 C028 1.394(5) . ?
C018 C051 1.394(6) . ?
C018 C058 1.392(6) . ?
C019 C042 1.388(5) . ?
C021 C031 1.384(5) . ?
C022 C050 1.402(6) . ?
C024 C040 1.392(5) . ?
C025 C038 1.386(5) . ?
C025 C047 1.383(6) . ?
C026 C035 1.388(5) . ?
C026 C044 1.403(5) . ?
C027 C034 1.387(6) . ?
C027 C050 1.376(6) . ?
C028 C034 1.381(5) . ?
C029 C032 1.379(6) . ?
C030 C036 1.391(5) . ?
C030 C049 1.390(5) . ?
C031 C033 1.457(5) . ?
C035 C045 1.396(6) . ?
C036 C038 1.407(5) . ?
C037 C057 1.380(6) . ?
C037 C0AA 1.392(6) . ?
C040 C055 1.393(5) . ?
C044 C056 1.385(6) . ?
C045 C046 1.379(6) . ?
C046 C056 1.379(6) . ?
C047 C049 1.400(6) . ?
C052 C053 1.384(6) . ?
C058 C059 1.391(5) . ?
C059 C060 1.374(7) . ?
C1 C4 1.373(7) . ?
C1 C5 1.352(8) . ?
C4 C5 1.394(8) 3_567 ?
C2 C1AA 1.378(7) . ?
C2 C2AA 1.380(8) . ?
C1AA C2AA 1.362(7) 3_566 ?

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
P02 Ru01 P03 171.45(4) . . ?
N007 Ru01 P02 93.57(8) . . ?
N007 Ru01 P03 94.67(8) . . ?
N009 Ru01 P02 92.19(9) . . ?
N009 Ru01 P03 92.12(9) . . ?
N009 Ru01 N007 75.31(12) . . ?
C043 Ru01 P02 86.08(12) . . ?
C043 Ru01 P03 89.14(12) . . ?
C043 Ru01 N007 108.29(14) . . ?
C043 Ru01 N009 176.08(14) . . ?
C019 P02 Ru01 115.37(12) . . ?
C019 P02 C026 102.40(17) . . ?
C024 P02 Ru01 113.55(13) . . ?
C024 P02 C019 104.09(17) . . ?
C024 P02 C026 103.94(17) . . ?
C026 P02 Ru01 115.95(13) . . ?
C013 P03 Ru01 118.53(13) . . ?
C013 P03 C018 101.02(18) . . ?
C017 P03 Ru01 111.63(13) . . ?
C017 P03 C013 104.01(17) . . ?
C017 P03 C018 105.15(17) . . ?
C018 P03 Ru01 114.98(13) . . ?
C0AA C006 C054 120.5(4) . . ?
C031 N007 Ru01 114.7(2) . . ?
C052 N007 Ru01 128.3(3) . . ?
C052 N007 C031 116.9(3) . . ?
C033 N008 C038 106.8(3) . . ?
C033 N009 Ru01 116.9(2) . . ?
C033 N009 C036 105.6(3) . . ?
C036 N009 Ru01 137.3(3) . . ?
C060 C010 C051 120.8(4) . . ?
C055 C011 C020 120.0(4) . . ?
C029 C012 C042 119.8(4) . . ?
C054 C013 P03 123.7(3) . . ?
C054 C013 C057 118.6(4) . . ?
C057 C013 P03 117.6(3) . . ?
C020 C014 C024 120.7(4) . . ?
C053 C015 C021 119.1(4) . . ?
C032 C016 C019 120.6(4) . . ?
C022 C017 P03 122.0(3) . . ?
C022 C017 C028 119.0(4) . . ?
C028 C017 P03 118.9(3) . . ?
C051 C018 P03 121.6(3) . . ?
C058 C018 P03 119.7(3) . . ?
C058 C018 C051 118.7(4) . . ?
C016 C019 P02 119.3(3) . . ?
C042 C019 P02 122.1(3) . . ?
C042 C019 C016 118.4(3) . . ?
C014 C020 C011 120.0(4) . . ?
C031 C021 C015 117.6(4) . . ?
C017 C022 C050 120.5(4) . . ?
C014 C024 P02 117.9(3) . . ?
C040 C024 P02 123.0(3) . . ?
C040 C024 C014 118.7(4) . . ?
C047 C025 C038 116.6(4) . . ?
C035 C026 P02 122.6(3) . . ?
C035 C026 C044 118.5(4) . . ?
C044 C026 P02 118.8(3) . . ?
C050 C027 C034 120.4(4) . . ?
C034 C028 C017 120.7(4) . . ?
C032 C029 C012 120.0(4) . . ?
C049 C030 C036 116.9(4) . . ?
N007 C031 C021 123.9(4) . . ?
N007 C031 C033 113.6(3) . . ?
C021 C031 C033 122.4(4) . . ?
C029 C032 C016 120.1(4) . . ?
N008 C033 C031 127.9(3) . . ?
N009 C033 N008 112.8(3) . . ?
N009 C033 C031 119.3(3) . . ?
C028 C034 C027 119.8(4) . . ?
C026 C035 C045 120.7(4) . . ?
N009 C036 C030 130.5(4) . . ?
N009 C036 C038 108.6(3) . . ?
C030 C036 C038 120.8(4) . . ?
C057 C037 C0AA 119.9(4) . . ?
N008 C038 C025 131.6(4) . . ?
N008 C038 C036 106.1(3) . . ?
C025 C038 C036 122.2(4) . . ?
C024 C040 C055 120.4(4) . . ?
C019 C042 C012 121.1(4) . . ?
O005 C043 Ru01 175.5(3) . . ?
C056 C044 C026 120.1(4) . . ?
C046 C045 C035 120.2(4) . . ?
C056 C046 C045 119.6(4) . . ?
C025 C047 C049 121.8(4) . . ?
C030 C049 C047 121.7(4) . . ?
C027 C050 C022 119.5(4) . . ?
C018 C051 C010 119.6(4) . . ?
N007 C052 C053 122.8(4) . . ?
C015 C053 C052 119.7(4) . . ?
C013 C054 C006 120.5(4) . . ?
C011 C055 C040 120.2(4) . . ?
C046 C056 C044 120.9(4) . . ?
C037 C057 C013 121.0(4) . . ?
C059 C058 C018 121.1(4) . . ?
C060 C059 C058 119.5(4) . . ?
C059 C060 C010 120.2(4) . . ?
C006 C0AA C037 119.4(4) . . ?
C5 C1 C4 120.1(5) . . ?
C1 C4 C5 120.2(5) . 3_567 ?
C1 C5 C4 119.6(5) . 3_567 ?
C1AA C2 C2AA 121.4(5) . . ?
C2AA C1AA C2 119.3(5) 3_566 . ?
C1AA C2AA C2 119.3(5) 3_566 . ?

_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_complex_d
_database_code_depnum_ccdc_archive 'CCDC 1953620'
loop_
_audit_author_name
_audit_author_address
'MILAN  MAJI'
;IIT KANPUR
India
;
_audit_update_record             
;
2019-10-15 deposited with the CCDC.	2019-11-04 downloaded from the CCDC.
;
_audit_creation_date             2019-10-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H42 N3 O P2 Ru, Cl, C3 H3'
_chemical_formula_sum            'C53 H44 Cl N3 O P2 Ru'
_chemical_formula_weight         937.37
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.806(5)
_cell_length_b                   22.261(5)
_cell_length_c                   19.795(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 95.099(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     4304(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9912
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.22
_cell_measurement_theta_min      2.42
_shelx_estimated_absorpt_T_max   0.995
_shelx_estimated_absorpt_T_min   0.995
_exptl_absorpt_coefficient_mu    0.545
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6388
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.0686 before and 0.0560 after correction.
The Ratio of minimum to maximum transmission is 0.8566.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1928
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1038
_diffrn_reflns_av_unetI/netI     0.1174
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            43395
_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         28.372
_diffrn_reflns_theta_min         2.066
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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                6689
_reflns_number_total             10744
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.110
_refine_diff_density_min         -0.734
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     555
_refine_ls_number_reflns         10744
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1194
_refine_ls_R_factor_gt           0.0566
_refine_ls_restrained_S_all      1.007
_refine_ls_shift/su_max          0.053
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0562P)²+3.2664P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1133
_refine_ls_wR_factor_ref         0.1334
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N007(H007), C010(H010), C011(H011), C012(H012), C013(H013), C014(H014),
 C016(H016), C018(H018), C019(H019), C022(H022), C025(H025), C027(H027),
 C029(H029), C030(H030), C031(H031), C034(H034), C035(H035), C036(H036),
 C037(H037), C038(H038), C039(H039), C040(H040), C041(H041), C042(H042),
 C043(H043), C044(H044), C045(H045), C046(H046), C047(H047), C048(H048),
 C049(H049), C050(H050), C051(H051), C052(H052), C053(H053), C054(H054),
 C055(H055), C056(H056), C059(H059), C060(H060), C061(H061)
2.b Idealised Me refined as rotating group:
 C032(H03a,H03b,H03c)
;
_atom_sites_solution_hydrogens   mixed
_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
Ru01 Ru 1.00297(3) 0.12584(2) 0.73982(2) 0.01448(9) Uani 1 1 d . . . . .
Cl02 Cl 0.60815(10) 0.26871(5) 0.80549(5) 0.0262(2) Uani 1 1 d . . . . .
P03 P 0.97041(10) 0.18413(4) 0.64021(5) 0.0148(2) Uani 1 1 d . . . . .
P004 P 1.00509(10) 0.07657(4) 0.84583(5) 0.0155(2) Uani 1 1 d . . . . .
N005 N 1.2278(3) 0.10013(14) 0.72970(15) 0.0174(7) Uani 1 1 d . . . . .
C006 C 1.2537(4) 0.18857(17) 0.79614(18) 0.0154(8) Uani 1 1 d . . . . .
N007 N 1.3187(3) 0.23581(14) 0.82702(15) 0.0189(7) Uani 1 1 d . . . . .
H007 H 1.407712 0.240081 0.835656 0.023 Uiso 1 1 calc R . . . .
O008 O 0.8114(3) 0.03456(13) 0.67380(14) 0.0294(7) Uani 1 1 d . . . . .
N009 N 1.1183(3) 0.19455(13) 0.79215(15) 0.0144(7) Uani 1 1 d . . . . .
C010 C 1.1495(4) 0.1618(2) 0.4610(2) 0.0302(11) Uani 1 1 d . . . . .
H010 H 1.210620 0.182974 0.434945 0.036 Uiso 1 1 calc R . . . .
C011 C 0.9846(4) 0.30961(17) 0.65832(19) 0.0215(9) Uani 1 1 d . . . . .
H011 H 0.887811 0.310003 0.649308 0.026 Uiso 1 1 calc R . . . .
C012 C 1.0040(5) 0.07821(19) 0.4748(2) 0.0287(10) Uani 1 1 d . . . . .
H012 H 0.964767 0.041444 0.458287 0.034 Uiso 1 1 calc R . . . .
C013 C 1.0522(5) 0.36194(19) 0.6783(2) 0.0281(10) Uani 1 1 d . . . . .
H013 H 1.001935 0.397976 0.682764 0.034 Uiso 1 1 calc R . . . .
C014 C 1.4205(4) 0.0395(2) 0.7085(2) 0.0292(10) Uani 1 1 d . . . . .
H014 H 1.455207 0.005140 0.687183 0.035 Uiso 1 1 calc R . . . .
C015 C 0.9412(4) -0.00033(17) 0.84019(19) 0.0174(8) Uani 1 1 d . . . . .
C016 C 0.9874(4) -0.03709(18) 0.7895(2) 0.0205(9) Uani 1 1 d . . . . .
H016 H 1.051664 -0.021662 0.760729 0.025 Uiso 1 1 calc R . . . .
C017 C 0.7933(4) 0.20333(17) 0.61025(19) 0.0168(8) Uani 1 1 d . . . . .
C018 C 1.4556(4) 0.12546(19) 0.7784(2) 0.0239(9) Uani 1 1 d . . . . .
H018 H 1.513716 0.151828 0.805507 0.029 Uiso 1 1 calc R . . . .
C019 C 0.9410(4) -0.09536(19) 0.7806(2) 0.0249(10) Uani 1 1 d . . . . .
H019 H 0.971683 -0.119348 0.745214 0.030 Uiso 1 1 calc R . . . .
C020 C 1.2203(4) 0.27591(18) 0.84246(19) 0.0187(9) Uani 1 1 d . . . . .
C021 C 1.3170(4) 0.13634(17) 0.76802(18) 0.0171(9) Uani 1 1 d . . . . .
C022 C 0.7595(4) 0.22094(18) 0.5435(2) 0.0247(10) Uani 1 1 d . . . . .
H022 H 0.829084 0.223297 0.513088 0.030 Uiso 1 1 calc R . . . .
C023 C 1.1762(4) 0.06980(18) 0.89058(19) 0.0191(9) Uani 1 1 d . . . . .
C024 C 1.0560(4) 0.25638(17) 0.65118(18) 0.0165(8) Uani 1 1 d . . . . .
C025 C 1.2296(4) 0.33323(18) 0.87165(19) 0.0218(9) Uani 1 1 d . . . . .
H025 H 1.315335 0.351103 0.885815 0.026 Uiso 1 1 calc R . . . .
C026 C 1.0294(4) 0.15400(17) 0.56181(19) 0.0186(9) Uani 1 1 d . . . . .
C027 C 0.9705(4) 0.28008(18) 0.82834(19) 0.0206(9) Uani 1 1 d . . . . .
H027 H 0.884071 0.262792 0.814175 0.025 Uiso 1 1 calc R . . . .
C028 C 1.2817(4) 0.05268(18) 0.69861(19) 0.0208(9) Uani 1 1 d . . . . .
C029 C 0.5244(4) 0.23202(18) 0.5637(2) 0.0226(9) Uani 1 1 d . . . . .
H029 H 0.432299 0.241243 0.548212 0.027 Uiso 1 1 calc R . . . .
C030 C 1.4458(4) 0.0669(2) 0.9491(2) 0.0308(11) Uani 1 1 d . . . . .
H030 H 1.537596 0.065726 0.969020 0.037 Uiso 1 1 calc R . . . .
C031 C 0.6250(4) 0.23519(19) 0.5206(2) 0.0255(10) Uani 1 1 d . . . . .
H031 H 0.603275 0.247132 0.474809 0.031 Uiso 1 1 calc R . . . .
C032 C 1.1914(4) 0.01514(18) 0.6515(2) 0.0233(9) Uani 1 1 d . . . . .
H03A H 1.096411 0.028628 0.652212 0.035 Uiso 1 1 calc GR . . . .
H03B H 1.198625 -0.026972 0.665803 0.035 Uiso 1 1 calc GR . . . .
H03C H 1.219584 0.018996 0.605434 0.035 Uiso 1 1 calc GR . . . .
C033 C 1.0936(4) 0.24958(17) 0.82087(18) 0.0160(8) Uani 1 1 d . . . . .
C034 C 1.1086(4) 0.36211(18) 0.8787(2) 0.0268(10) Uani 1 1 d . . . . .
H034 H 1.110885 0.400900 0.898764 0.032 Uiso 1 1 calc R . . . .
C035 C 0.7496(4) 0.15180(17) 1.01038(19) 0.0206(9) Uani 1 1 d . . . . .
H035 H 0.693400 0.165320 1.043983 0.025 Uiso 1 1 calc R . . . .
C036 C 0.9725(4) 0.10023(19) 0.5371(2) 0.0247(10) Uani 1 1 d . . . . .
H036 H 0.911818 0.078537 0.562888 0.030 Uiso 1 1 calc R . . . .
C037 C 0.8018(4) 0.14944(17) 0.89461(19) 0.0194(9) Uani 1 1 d . . . . .
H037 H 0.782969 0.162286 0.848968 0.023 Uiso 1 1 calc R . . . .
C038 C 1.6284(5) -0.0078(2) 0.5315(2) 0.0351(12) Uani 1 1 d . . . . .
H038 H 1.717953 -0.013215 0.553223 0.042 Uiso 1 1 calc R . . . .
C039 C 1.3924(4) 0.0188(2) 0.9118(2) 0.0279(10) Uani 1 1 d . . . . .
H039 H 1.447678 -0.015481 0.905672 0.033 Uiso 1 1 calc R . . . .
C040 C 1.2321(4) 0.11847(18) 0.92820(19) 0.0205(9) Uani 1 1 d . . . . .
H040 H 1.177849 0.153184 0.933732 0.025 Uiso 1 1 calc R . . . .
C041 C 0.6904(4) 0.20079(19) 0.6530(2) 0.0263(10) Uani 1 1 d . . . . .
H041 H 0.711083 0.188894 0.698815 0.032 Uiso 1 1 calc R . . . .
C042 C 0.8464(4) -0.02423(18) 0.8814(2) 0.0206(9) Uani 1 1 d . . . . .
H042 H 0.810767 0.000065 0.915149 0.025 Uiso 1 1 calc R . . . .
C043 C 1.1982(4) 0.25789(18) 0.66368(19) 0.0198(9) Uani 1 1 d . . . . .
H043 H 1.249033 0.222101 0.658576 0.024 Uiso 1 1 calc R . . . .
C044 C 0.8042(4) -0.08367(19) 0.8731(2) 0.0259(10) Uani 1 1 d . . . . .
H044 H 0.742643 -0.100222 0.902541 0.031 Uiso 1 1 calc R . . . .
C045 C 1.2589(4) 0.02019(18) 0.8832(2) 0.0244(10) Uani 1 1 d . . . . .
H045 H 1.223114 -0.013447 0.857930 0.029 Uiso 1 1 calc R . . . .
C046 C 1.4298(4) 0.0526(2) 0.5092(2) 0.0302(11) Uani 1 1 d . . . . .
H046 H 1.381316 0.088842 0.515279 0.036 Uiso 1 1 calc R . . . .
C047 C 1.0916(5) 0.1091(2) 0.4367(2) 0.0309(11) Uani 1 1 d . . . . .
H047 H 1.111779 0.093974 0.393835 0.037 Uiso 1 1 calc R . . . .
C048 C 1.5594(5) 0.0445(2) 0.5412(2) 0.0326(11) Uani 1 1 d . . . . .
H048 H 1.600289 0.075029 0.569846 0.039 Uiso 1 1 calc R . . . .
C049 C 1.2667(4) 0.30977(19) 0.6832(2) 0.0252(10) Uani 1 1 d . . . . .
H049 H 1.363707 0.309996 0.690672 0.030 Uiso 1 1 calc R . . . .
C050 C 1.1921(4) 0.36199(19) 0.6918(2) 0.0267(10) Uani 1 1 d . . . . .
H050 H 1.238006 0.397739 0.706969 0.032 Uiso 1 1 calc R . . . .
C051 C 1.3654(4) 0.11663(19) 0.9574(2) 0.0256(10) Uani 1 1 d . . . . .
H051 H 1.401709 0.149791 0.983339 0.031 Uiso 1 1 calc R . . . .
C052 C 0.9356(4) 0.09288(18) 0.9790(2) 0.0209(9) Uani 1 1 d . . . . .
H052 H 1.009964 0.066570 0.991335 0.025 Uiso 1 1 calc R . . . .
C053 C 1.1196(4) 0.18429(19) 0.5231(2) 0.0229(9) Uani 1 1 d . . . . .
H053 H 1.160884 0.220676 0.539598 0.028 Uiso 1 1 calc R . . . .
C054 C 0.8567(4) 0.11383(17) 1.02787(19) 0.0210(9) Uani 1 1 d . . . . .
H054 H 0.876498 0.101968 1.073804 0.025 Uiso 1 1 calc R . . . .
C055 C 0.5582(4) 0.2152(2) 0.6302(2) 0.0318(11) Uani 1 1 d . . . . .
H055 H 0.488752 0.213614 0.660755 0.038 Uiso 1 1 calc R . . . .
C056 C 0.8506(4) -0.11863(18) 0.8227(2) 0.0235(9) Uani 1 1 d . . . . .
H056 H 0.820017 -0.158967 0.817125 0.028 Uiso 1 1 calc R . . . .
C057 C 0.9076(4) 0.10995(17) 0.91087(19) 0.0162(8) Uani 1 1 d . . . . .
C058 C 0.8895(4) 0.06858(18) 0.69848(19) 0.0202(9) Uani 1 1 d . . . . .
C059 C 0.7230(4) 0.17058(18) 0.94372(19) 0.0218(9) Uani 1 1 d . . . . .
H059 H 0.650511 0.197983 0.931935 0.026 Uiso 1 1 calc R . . . .
C060 C 0.9815(4) 0.33660(18) 0.8574(2) 0.0235(9) Uani 1 1 d . . . . .
H060 H 0.900445 0.358740 0.863050 0.028 Uiso 1 1 calc R . . . .
C061 C 1.5085(4) 0.0755(2) 0.7487(2) 0.0272(10) Uani 1 1 d . . . . .
H061 H 1.603192 0.066201 0.755783 0.033 Uiso 1 1 calc R . . . .
H058 H 0.872(4) 0.1506(17) 0.7568(19) 0.028(11) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru01 P03 2.3584(11) . ?
Ru01 P004 2.3663(11) . ?
Ru01 N005 2.304(3) . ?
Ru01 N009 2.117(3) . ?
Ru01 C058 1.836(4) . ?
P03 C017 1.835(4) . ?
P03 C024 1.818(4) . ?
P03 C026 1.831(4) . ?
P004 C015 1.823(4) . ?
P004 C023 1.832(4) . ?
P004 C057 1.828(4) . ?
N005 C021 1.368(5) . ?
N005 C028 1.354(5) . ?
C006 N007 1.348(5) . ?
C006 N009 1.330(5) . ?
C006 C021 1.452(5) . ?
N007 C020 1.368(5) . ?
O008 C058 1.154(4) . ?
N009 C033 1.381(5) . ?
C010 C047 1.372(6) . ?
C010 C053 1.384(6) . ?
C011 C013 1.381(6) . ?
C011 C024 1.390(5) . ?
C012 C036 1.386(6) . ?
C012 C047 1.376(6) . ?
C013 C050 1.374(6) . ?
C014 C028 1.389(6) . ?
C014 C061 1.379(6) . ?
C015 C016 1.402(5) . ?
C015 C042 1.395(5) . ?
C016 C019 1.381(5) . ?
C017 C022 1.390(5) . ?
C017 C041 1.374(5) . ?
C018 C021 1.378(5) . ?
C018 C061 1.380(6) . ?
C019 C056 1.373(6) . ?
C020 C025 1.400(5) . ?
C020 C033 1.406(5) . ?
C022 C031 1.393(5) . ?
C023 C040 1.399(5) . ?
C023 C045 1.386(5) . ?
C024 C043 1.395(5) . ?
C025 C034 1.367(6) . ?
C026 C036 1.391(6) . ?
C026 C053 1.394(5) . ?
C027 C033 1.404(5) . ?
C027 C060 1.384(5) . ?
C028 C032 1.485(5) . ?
C029 C031 1.362(6) . ?
C029 C055 1.381(6) . ?
C030 C039 1.378(6) . ?
C030 C051 1.378(6) . ?
C034 C060 1.400(6) . ?
C035 C054 1.368(6) . ?
C035 C059 1.387(5) . ?
C037 C057 1.376(5) . ?
C037 C059 1.378(5) . ?
C038 C046 1.374(6) 3_856 ?
C038 C048 1.370(6) . ?
C039 C045 1.379(6) . ?
C040 C051 1.382(5) . ?
C041 C055 1.373(5) . ?
C042 C044 1.392(5) . ?
C043 C049 1.374(5) . ?
C044 C056 1.373(6) . ?
C046 C048 1.380(6) . ?
C049 C050 1.392(6) . ?
C052 C054 1.374(5) . ?
C052 C057 1.404(5) . ?

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
P03 Ru01 P004 170.53(4) . . ?
N005 Ru01 P03 97.09(8) . . ?
N005 Ru01 P004 91.66(8) . . ?
N009 Ru01 P03 92.20(8) . . ?
N009 Ru01 P004 86.49(8) . . ?
N009 Ru01 N005 75.43(12) . . ?
C058 Ru01 P03 88.72(12) . . ?
C058 Ru01 P004 91.76(12) . . ?
C058 Ru01 N005 109.62(15) . . ?
C058 Ru01 N009 174.73(15) . . ?
C017 P03 Ru01 116.88(13) . . ?
C024 P03 Ru01 111.11(12) . . ?
C024 P03 C017 104.24(17) . . ?
C024 P03 C026 104.38(18) . . ?
C026 P03 Ru01 118.53(13) . . ?
C026 P03 C017 99.93(18) . . ?
C015 P004 Ru01 113.89(13) . . ?
C015 P004 C023 104.33(18) . . ?
C015 P004 C057 103.08(18) . . ?
C023 P004 Ru01 113.72(13) . . ?
C057 P004 Ru01 118.17(13) . . ?
C057 P004 C023 101.93(18) . . ?
C021 N005 Ru01 112.0(2) . . ?
C028 N005 Ru01 130.5(3) . . ?
C028 N005 C021 117.1(3) . . ?
N007 C006 C021 126.7(3) . . ?
N009 C006 N007 112.2(3) . . ?
N009 C006 C021 121.1(3) . . ?
C006 N007 C020 107.3(3) . . ?
C006 N009 Ru01 116.3(2) . . ?
C006 N009 C033 106.0(3) . . ?
C033 N009 Ru01 137.4(2) . . ?
C047 C010 C053 120.5(4) . . ?
C013 C011 C024 121.0(4) . . ?
C047 C012 C036 120.7(4) . . ?
C050 C013 C011 120.1(4) . . ?
C061 C014 C028 120.8(4) . . ?
C016 C015 P004 117.4(3) . . ?
C042 C015 P004 124.4(3) . . ?
C042 C015 C016 118.1(4) . . ?
C019 C016 C015 121.1(4) . . ?
C022 C017 P03 120.8(3) . . ?
C041 C017 P03 121.2(3) . . ?
C041 C017 C022 118.1(4) . . ?
C021 C018 C061 118.7(4) . . ?
C056 C019 C016 120.0(4) . . ?
N007 C020 C025 131.7(4) . . ?
N007 C020 C033 106.4(3) . . ?
C025 C020 C033 121.9(4) . . ?
N005 C021 C006 114.2(3) . . ?
N005 C021 C018 123.6(4) . . ?
C018 C021 C006 122.2(4) . . ?
C017 C022 C031 120.8(4) . . ?
C040 C023 P004 119.5(3) . . ?
C045 C023 P004 122.3(3) . . ?
C045 C023 C040 117.9(4) . . ?
C011 C024 P03 122.4(3) . . ?
C011 C024 C043 117.8(4) . . ?
C043 C024 P03 119.1(3) . . ?
C034 C025 C020 116.5(4) . . ?
C036 C026 P03 117.8(3) . . ?
C036 C026 C053 118.5(4) . . ?
C053 C026 P03 123.5(3) . . ?
C060 C027 C033 116.6(4) . . ?
N005 C028 C014 121.3(4) . . ?
N005 C028 C032 119.3(3) . . ?
C014 C028 C032 119.4(4) . . ?
C031 C029 C055 119.1(4) . . ?
C051 C030 C039 119.6(4) . . ?
C029 C031 C022 120.1(4) . . ?
N009 C033 C020 108.2(3) . . ?
N009 C033 C027 131.0(4) . . ?
C027 C033 C020 120.8(4) . . ?
C025 C034 C060 122.4(4) . . ?
C054 C035 C059 120.2(4) . . ?
C012 C036 C026 120.2(4) . . ?
C057 C037 C059 120.8(4) . . ?
C048 C038 C046 120.9(4) . 3_856 ?
C045 C039 C030 120.3(4) . . ?
C051 C040 C023 120.7(4) . . ?
C055 C041 C017 120.9(4) . . ?
C044 C042 C015 120.0(4) . . ?
C049 C043 C024 121.7(4) . . ?
C056 C044 C042 120.7(4) . . ?
C039 C045 C023 121.2(4) . . ?
C038 C046 C048 119.5(4) 3_856 . ?
C010 C047 C012 119.6(4) . . ?
C038 C048 C046 119.5(4) . . ?
C043 C049 C050 119.2(4) . . ?
C013 C050 C049 120.1(4) . . ?
C030 C051 C040 120.3(4) . . ?
C054 C052 C057 120.7(4) . . ?
C010 C053 C026 120.5(4) . . ?
C035 C054 C052 119.9(4) . . ?
C041 C055 C029 121.0(4) . . ?
C019 C056 C044 120.1(4) . . ?
C037 C057 P004 121.7(3) . . ?
C037 C057 C052 118.5(4) . . ?
C052 C057 P004 119.7(3) . . ?
O008 C058 Ru01 175.8(4) . . ?
C037 C059 C035 119.9(4) . . ?
C027 C060 C034 121.9(4) . . ?
C014 C061 C018 118.4(4) . . ?


_olex2_submission_special_instructions 'No special instructions were received'
