# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_KR1135b_AhMa_a
_database_code_depnum_ccdc_archive 'CCDC 2267579'
loop_
_audit_author_name
_audit_author_address
'Krzysztof Radacki'
;Institute of Inorganic Chemistry, Wuerzburg University, Am Hubland, Wuerzburg, Germany
Germany
;
_audit_update_record             
;
2023-07-05 deposited with the CCDC.	2023-07-10 downloaded from the CCDC.
;

_audit_creation_method           'CIF-fill 1.4k (K.Radacki, 2005-23)'
_audit_creation_date             2023-07-05
_shelx_SHELXL_version_number     2019/2
_chemical_formula_moiety         'C34 H28 Br1.30 Cl0.70 Mn N2 O2 P2'
_chemical_formula_sum            'C34 H28 Br1.30 Cl0.70 Mn N2 O2 P2'
_chemical_formula_weight         742.34
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'


_cell_length_a                   21.9592(3)
_cell_length_b                   11.30260(10)
_cell_length_c                   13.1315(2)
_cell_angle_alpha                90
_cell_angle_beta                 101.6700(10)
_cell_angle_gamma                90
_cell_volume                     3191.81(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    12549
_cell_measurement_theta_min      3.4430
_cell_measurement_theta_max      74.8030

_exptl_crystal_description       block
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_F_000             1498
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    7.033
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.460
_exptl_absorpt_correction_T_max  0.755
_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.42.85a (Rigaku Oxford Diffraction, 2023) Numerical 
 absorption correction based on gaussian integration over a multifaceted 
 crystal model Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_preparation       
;
 Crystals were grown at RT from saturated solution of a mixture of chloroform 
 and hexane. For data collection the crystal was immersed in a film of 
 perfluoropolyether oil, mounted on a polyimide loop and transferred to 
 stream of cold nitrogen (Oxford Cryostream 800).
;
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 -1 -1 0.0528
-2 -2 -1 0.0674
2 2 1 0.0862
-2 1 1 0.0702
0 2 1 0.0703
1 0 0 0.0636
-1 0 0 0.0732
2 0 1 0.0839
2 1 -1 0.0497
-2 -1 1 0.0359
-2 -1 -1 0.0746
-2 0 -1 0.0673
2 -1 0 0.0577
1 -2 -2 0.0452
-1 2 2 0.0658
-2 2 1 0.0648
-1 1 -2 0.0569
0 -2 1 0.0364
1 1 -2 0.0414
-1 -1 2 0.0470

_shelx_estimated_absorpt_T_min   0.399
_shelx_estimated_absorpt_T_max   0.570
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet-R X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-R'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_details      
;
 List of Runs (angles in degrees, time in seconds):
 --------------------------------------------------------------------------
  1  ω     20.00  86.00   0.50    0.15    --   58.57-126.00-150.00  132
  2  ω     37.00  93.00   0.50    0.25    --   82.28-112.00-120.00  112
  3  ω     37.00  93.00   0.50    0.25    --   82.28-112.00 -30.00  112
  4  ω     37.00  93.00   0.50    0.25    --   82.28-112.00  30.00  112
  5  ω     37.00  93.00   0.50    0.25    --   82.28-112.00  90.00  112
  6  ω     39.00  90.00   0.50    0.25    --   85.25-110.00 112.99  102
  7  ω     42.00  93.00   0.50    0.25    --   85.25 -97.00 -84.06  102
  8  ω     37.00  87.00   0.50    0.25    --   82.28-112.00-180.00  100
  9  ω     38.00 109.00   0.50    0.15    --   58.57  15.00 -30.00  142
 10  ω     46.00 133.00   0.50    0.25    --   82.28  15.00  30.00  174
 11  ω     85.00 135.00   0.50    0.25    --   85.25  24.00-134.66  100
 12  ω     46.00 133.00   0.50    0.25    --   82.28  15.00 -60.00  174
 13  ω    -97.00 -33.00   0.50    0.25    --  -79.50 115.00 -62.94  128
 14  ω    -98.00 -32.00   0.50    0.25    --  -79.50 120.00 -17.17  132
 15  ω    -97.00 -33.00   0.50    0.25    --  -79.50 115.00-152.56  128
 16  ω   -131.00 -67.00   0.50    0.25    --  -79.50 -20.00  54.09  128
 17  ω   -131.00 -73.00   0.50    0.25    --  -79.50 -22.00  -7.96  116
 18  ω   -122.00 -58.00   0.50    0.15    --  -70.00 -21.00  29.29  128
 19  ω   -125.00 -57.00   0.50    0.25    --  -74.00 -18.00 -81.71  136
 20  ω   -132.00 -81.00   0.50    0.25    --  -79.50 -24.00-175.45  102
;
_diffrn_orient_matrix_type       
;
 CrysAlisPro convention (1999,Acta A55,543-557)
;
_diffrn_orient_matrix_UB_11      0.0028137000
_diffrn_orient_matrix_UB_12      0.0774780000
_diffrn_orient_matrix_UB_13      -0.0954634000
_diffrn_orient_matrix_UB_21      0.0694503000
_diffrn_orient_matrix_UB_22      0.0242321000
_diffrn_orient_matrix_UB_23      0.0434491000
_diffrn_orient_matrix_UB_31      0.0174568000
_diffrn_orient_matrix_UB_32      -0.1094108000
_diffrn_orient_matrix_UB_33      -0.0578996000
_diffrn_detector                 HPA
_diffrn_detector_type            'HyPix Arc150'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            16221
_diffrn_reflns_av_unetI/netI     0.0116
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         4.419
_diffrn_reflns_theta_max         75.152
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3210
_reflns_number_gt                3185
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_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.
;

_computing_data_collection       'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_structure_solution    "SHELXT 2014/5 (Sheldrick, 2014)'"
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2019/2 (Sheldrick, 2019)'

_refine_special_details          
;
 The displacement parameters of disordered and overlapping atoms Br1 and Cl1 
 (Br was probably exchanged with Cl during crystallization from chloroform) 
 were constrained to the same value with EADP keyword.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0255P)²+4.3354P] where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3210
_refine_ls_number_parameters     199
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0218
_refine_ls_R_factor_gt           0.0216
_refine_ls_wR_factor_ref         0.0545
_refine_ls_wR_factor_gt          0.0544
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.379
_refine_diff_density_min         -0.372
_refine_diff_density_rms         0.049
_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_
_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
Br1 Br 0.56285(15) 0.9290(2) 0.6619(2) 0.0183(2) Uani 0.652(2) 1 d . . P . .
Cl1 Cl 0.5611(7) 0.9180(11) 0.6585(11) 0.0183(2) Uani 0.348(2) 1 d . . P . .
Mn1 Mn 0.500000 0.78435(3) 0.750000 0.01703(10) Uani 1 2 d S T P . .
O1 O 0.44679(5) 0.63233(10) 0.79545(8) 0.0215(2) Uani 1 1 d . . . . .
P1 P 0.39734(2) 0.57632(3) 0.71531(3) 0.01670(10) Uani 1 1 d . . . . .
N1_1 N 0.42197(6) 0.76166(12) 0.60469(10) 0.0181(3) Uani 1 1 d . . . . .
C2_1 C 0.38034(7) 0.67348(13) 0.60205(11) 0.0174(3) Uani 1 1 d . . . . .
C3_1 C 0.32880(7) 0.66012(14) 0.52180(12) 0.0210(3) Uani 1 1 d . . . . .
H3_1 H 0.300741 0.596179 0.521915 0.025 Uiso 1 1 calc R U . . .
C4_1 C 0.31916(8) 0.74238(15) 0.44126(12) 0.0225(3) Uani 1 1 d . . . . .
H4_1 H 0.284179 0.736072 0.385587 0.027 Uiso 1 1 calc R U . . .
C5_1 C 0.36154(8) 0.83356(15) 0.44385(12) 0.0218(3) Uani 1 1 d . . . . .
H5_1 H 0.355928 0.891058 0.389989 0.026 Uiso 1 1 calc R U . . .
C6_1 C 0.41240(7) 0.84004(14) 0.52618(12) 0.0204(3) Uani 1 1 d . . . . .
H6_1 H 0.441532 0.902340 0.526942 0.025 Uiso 1 1 calc R U . . .
C1_2 C 0.32567(7) 0.56159(14) 0.76103(12) 0.0210(3) Uani 1 1 d . . . . .
C2_2 C 0.31495(9) 0.64204(17) 0.83589(14) 0.0296(4) Uani 1 1 d . . . . .
H2_2 H 0.344917 0.700992 0.861864 0.035 Uiso 1 1 calc R U . . .
C3_2 C 0.25944(10) 0.6347(2) 0.87223(16) 0.0406(5) Uani 1 1 d . . . . .
H3_2 H 0.251707 0.689183 0.923230 0.049 Uiso 1 1 calc R U . . .
C4_2 C 0.21571(9) 0.5491(2) 0.83471(16) 0.0394(5) Uani 1 1 d . . . . .
H4_2 H 0.178249 0.544864 0.860207 0.047 Uiso 1 1 calc R U . . .
C5_2 C 0.22623(8) 0.46988(18) 0.76062(16) 0.0344(4) Uani 1 1 d . . . . .
H5_2 H 0.196052 0.411157 0.735019 0.041 Uiso 1 1 calc R U . . .
C6_2 C 0.28100(8) 0.47576(16) 0.72318(14) 0.0263(4) Uani 1 1 d . . . . .
H6_2 H 0.288095 0.421286 0.671728 0.032 Uiso 1 1 calc R U . . .
C1_3 C 0.41521(7) 0.43409(13) 0.66926(12) 0.0180(3) Uani 1 1 d . . . . .
C2_3 C 0.41273(7) 0.33509(14) 0.73239(13) 0.0213(3) Uani 1 1 d . . . . .
H2_3 H 0.400983 0.344094 0.797723 0.026 Uiso 1 1 calc R U . . .
C3_3 C 0.42735(8) 0.22417(15) 0.69975(14) 0.0248(3) Uani 1 1 d . . . . .
H3_3 H 0.425574 0.157054 0.742597 0.030 Uiso 1 1 calc R U . . .
C4_3 C 0.44464(8) 0.21099(15) 0.60434(14) 0.0272(4) Uani 1 1 d . . . . .
H4_3 H 0.454002 0.134573 0.581581 0.033 Uiso 1 1 calc R U . . .
C5_3 C 0.44830(9) 0.30891(16) 0.54205(13) 0.0280(4) Uani 1 1 d . . . . .
H5_3 H 0.460680 0.299512 0.477263 0.034 Uiso 1 1 calc R U . . .
C6_3 C 0.43384(8) 0.42080(15) 0.57444(12) 0.0230(3) Uani 1 1 d . . . . .
H6_3 H 0.436638 0.487950 0.532111 0.028 Uiso 1 1 calc R U . . .


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
Br1 Mn1 2.562(3) . ?
Cl1 Mn1 2.486(14) . ?
Mn1 O1 2.2262(11) . ?
Mn1 O1 2.2262(11) 2_656 ?
Mn1 N1_1 2.3066(13) 2_656 ?
Mn1 N1_1 2.3066(13) . ?
O1 P1 1.4917(11) . ?
P1 C1_3 1.7888(16) . ?
P1 C1_2 1.8020(16) . ?
P1 C2_1 1.8256(15) . ?
N1_1 C6_1 1.343(2) . ?
N1_1 C2_1 1.348(2) . ?
C2_1 C3_1 1.390(2) . ?
C3_1 C4_1 1.392(2) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.384(2) . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.390(2) . ?
C5_1 H5_1 0.9500 . ?
C6_1 H6_1 0.9500 . ?
C1_2 C2_2 1.394(2) . ?
C1_2 C6_2 1.398(2) . ?
C2_2 C3_2 1.398(3) . ?
C2_2 H2_2 0.9500 . ?
C3_2 C4_2 1.382(3) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.375(3) . ?
C4_2 H4_2 0.9500 . ?
C5_2 C6_2 1.390(2) . ?
C5_2 H5_2 0.9500 . ?
C6_2 H6_2 0.9500 . ?
C1_3 C6_3 1.395(2) . ?
C1_3 C2_3 1.400(2) . ?
C2_3 C3_3 1.384(2) . ?
C2_3 H2_3 0.9500 . ?
C3_3 C4_3 1.389(3) . ?
C3_3 H3_3 0.9500 . ?
C4_3 C5_3 1.388(3) . ?
C4_3 H4_3 0.9500 . ?
C5_3 C6_3 1.391(2) . ?
C5_3 H5_3 0.9500 . ?
C6_3 H6_3 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
O1 Mn1 O1 78.97(6) . 2_656 ?
O1 Mn1 N1_1 91.99(4) . 2_656 ?
O1 Mn1 N1_1 78.09(4) 2_656 2_656 ?
O1 Mn1 N1_1 78.09(4) . . ?
O1 Mn1 N1_1 91.99(4) 2_656 . ?
N1_1 Mn1 N1_1 167.23(7) 2_656 . ?
O1 Mn1 Cl1 164.3(3) . . ?
O1 Mn1 Cl1 88.6(3) 2_656 . ?
N1_1 Mn1 Cl1 94.8(3) 2_656 . ?
N1_1 Mn1 Cl1 92.9(3) . . ?
O1 Mn1 Cl1 88.6(3) . 2_656 ?
O1 Mn1 Cl1 164.3(3) 2_656 2_656 ?
N1_1 Mn1 Cl1 92.9(3) 2_656 2_656 ?
N1_1 Mn1 Cl1 94.8(3) . 2_656 ?
Cl1 Mn1 Cl1 105.2(6) . 2_656 ?
O1 Mn1 Br1 90.65(7) . 2_656 ?
O1 Mn1 Br1 166.80(7) 2_656 2_656 ?
N1_1 Mn1 Br1 94.31(8) 2_656 2_656 ?
N1_1 Mn1 Br1 93.83(8) . 2_656 ?
Cl1 Mn1 Br1 102.9(2) . 2_656 ?
Cl1 Mn1 Br1 2.5(4) 2_656 2_656 ?
O1 Mn1 Br1 166.80(7) . . ?
O1 Mn1 Br1 90.65(7) 2_656 . ?
N1_1 Mn1 Br1 93.83(8) 2_656 . ?
N1_1 Mn1 Br1 94.31(8) . . ?
Cl1 Mn1 Br1 2.5(4) . . ?
Cl1 Mn1 Br1 102.9(2) 2_656 . ?
Br1 Mn1 Br1 100.70(13) 2_656 . ?
P1 O1 Mn1 119.02(6) . . ?
O1 P1 C1_3 116.21(7) . . ?
O1 P1 C1_2 111.37(7) . . ?
C1_3 P1 C1_2 107.21(7) . . ?
O1 P1 C2_1 108.61(7) . . ?
C1_3 P1 C2_1 106.73(7) . . ?
C1_2 P1 C2_1 106.17(7) . . ?
C6_1 N1_1 C2_1 117.90(13) . . ?
C6_1 N1_1 Mn1 122.43(10) . . ?
C2_1 N1_1 Mn1 119.33(10) . . ?
N1_1 C2_1 C3_1 122.94(14) . . ?
N1_1 C2_1 P1 113.45(11) . . ?
C3_1 C2_1 P1 123.59(12) . . ?
C2_1 C3_1 C4_1 118.62(15) . . ?
C2_1 C3_1 H3_1 120.7 . . ?
C4_1 C3_1 H3_1 120.7 . . ?
C5_1 C4_1 C3_1 118.71(15) . . ?
C5_1 C4_1 H4_1 120.6 . . ?
C3_1 C4_1 H4_1 120.6 . . ?
C4_1 C5_1 C6_1 119.25(15) . . ?
C4_1 C5_1 H5_1 120.4 . . ?
C6_1 C5_1 H5_1 120.4 . . ?
N1_1 C6_1 C5_1 122.57(15) . . ?
N1_1 C6_1 H6_1 118.7 . . ?
C5_1 C6_1 H6_1 118.7 . . ?
C2_2 C1_2 C6_2 119.82(16) . . ?
C2_2 C1_2 P1 117.28(13) . . ?
C6_2 C1_2 P1 122.89(13) . . ?
C1_2 C2_2 C3_2 119.03(19) . . ?
C1_2 C2_2 H2_2 120.5 . . ?
C3_2 C2_2 H2_2 120.5 . . ?
C4_2 C3_2 C2_2 120.70(19) . . ?
C4_2 C3_2 H3_2 119.6 . . ?
C2_2 C3_2 H3_2 119.6 . . ?
C5_2 C4_2 C3_2 120.25(17) . . ?
C5_2 C4_2 H4_2 119.9 . . ?
C3_2 C4_2 H4_2 119.9 . . ?
C4_2 C5_2 C6_2 120.01(19) . . ?
C4_2 C5_2 H5_2 120.0 . . ?
C6_2 C5_2 H5_2 120.0 . . ?
C5_2 C6_2 C1_2 120.18(18) . . ?
C5_2 C6_2 H6_2 119.9 . . ?
C1_2 C6_2 H6_2 119.9 . . ?
C6_3 C1_3 C2_3 119.73(14) . . ?
C6_3 C1_3 P1 121.50(12) . . ?
C2_3 C1_3 P1 118.72(12) . . ?
C3_3 C2_3 C1_3 120.10(15) . . ?
C3_3 C2_3 H2_3 120.0 . . ?
C1_3 C2_3 H2_3 120.0 . . ?
C2_3 C3_3 C4_3 119.98(15) . . ?
C2_3 C3_3 H3_3 120.0 . . ?
C4_3 C3_3 H3_3 120.0 . . ?
C5_3 C4_3 C3_3 120.34(15) . . ?
C5_3 C4_3 H4_3 119.8 . . ?
C3_3 C4_3 H4_3 119.8 . . ?
C4_3 C5_3 C6_3 120.04(16) . . ?
C4_3 C5_3 H5_3 120.0 . . ?
C6_3 C5_3 H5_3 120.0 . . ?
C5_3 C6_3 C1_3 119.80(15) . . ?
C5_3 C6_3 H6_3 120.1 . . ?
C1_3 C6_3 H6_3 120.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mn1 O1 P1 C1_3 106.72(8) . . . . ?
Mn1 O1 P1 C1_2 -130.14(7) . . . . ?
Mn1 O1 P1 C2_1 -13.57(9) . . . . ?
C6_1 N1_1 C2_1 C3_1 0.5(2) . . . . ?
Mn1 N1_1 C2_1 C3_1 174.04(11) . . . . ?
C6_1 N1_1 C2_1 P1 -178.03(11) . . . . ?
Mn1 N1_1 C2_1 P1 -4.52(15) . . . . ?
O1 P1 C2_1 N1_1 11.50(13) . . . . ?
C1_3 P1 C2_1 N1_1 -114.51(12) . . . . ?
C1_2 P1 C2_1 N1_1 131.36(11) . . . . ?
O1 P1 C2_1 C3_1 -167.06(13) . . . . ?
C1_3 P1 C2_1 C3_1 66.93(14) . . . . ?
C1_2 P1 C2_1 C3_1 -47.19(15) . . . . ?
N1_1 C2_1 C3_1 C4_1 -1.0(2) . . . . ?
P1 C2_1 C3_1 C4_1 177.44(12) . . . . ?
C2_1 C3_1 C4_1 C5_1 0.5(2) . . . . ?
C3_1 C4_1 C5_1 C6_1 0.3(2) . . . . ?
C2_1 N1_1 C6_1 C5_1 0.3(2) . . . . ?
Mn1 N1_1 C6_1 C5_1 -172.95(12) . . . . ?
C4_1 C5_1 C6_1 N1_1 -0.7(2) . . . . ?
O1 P1 C1_2 C2_2 26.80(15) . . . . ?
C1_3 P1 C1_2 C2_2 154.95(13) . . . . ?
C2_1 P1 C1_2 C2_2 -91.25(14) . . . . ?
O1 P1 C1_2 C6_2 -154.55(13) . . . . ?
C1_3 P1 C1_2 C6_2 -26.40(16) . . . . ?
C2_1 P1 C1_2 C6_2 87.40(15) . . . . ?
C6_2 C1_2 C2_2 C3_2 0.3(3) . . . . ?
P1 C1_2 C2_2 C3_2 179.03(14) . . . . ?
C1_2 C2_2 C3_2 C4_2 0.0(3) . . . . ?
C2_2 C3_2 C4_2 C5_2 -0.2(3) . . . . ?
C3_2 C4_2 C5_2 C6_2 0.0(3) . . . . ?
C4_2 C5_2 C6_2 C1_2 0.3(3) . . . . ?
C2_2 C1_2 C6_2 C5_2 -0.5(3) . . . . ?
P1 C1_2 C6_2 C5_2 -179.15(13) . . . . ?
O1 P1 C1_3 C6_3 -100.67(14) . . . . ?
C1_2 P1 C1_3 C6_3 134.05(13) . . . . ?
C2_1 P1 C1_3 C6_3 20.62(15) . . . . ?
O1 P1 C1_3 C2_3 76.72(14) . . . . ?
C1_2 P1 C1_3 C2_3 -48.56(14) . . . . ?
C2_1 P1 C1_3 C2_3 -161.99(12) . . . . ?
C6_3 C1_3 C2_3 C3_3 -1.4(2) . . . . ?
P1 C1_3 C2_3 C3_3 -178.87(12) . . . . ?
C1_3 C2_3 C3_3 C4_3 0.1(2) . . . . ?
C2_3 C3_3 C4_3 C5_3 1.0(3) . . . . ?
C3_3 C4_3 C5_3 C6_3 -0.8(3) . . . . ?
C4_3 C5_3 C6_3 C1_3 -0.5(3) . . . . ?
C2_3 C1_3 C6_3 C5_3 1.6(2) . . . . ?
P1 C1_3 C6_3 C5_3 178.98(13) . . . . ?


####################################################################### 
# 
# 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_KR1133_AhMa
_database_code_depnum_ccdc_archive 'CCDC 2267580'
loop_
_audit_author_name
_audit_author_address
'Krzysztof Radacki'
;Institute of Inorganic Chemistry, Wuerzburg University, Am Hubland, Wuerzburg, Germany
Germany
;
_audit_update_record             
;
2023-06-05 deposited with the CCDC.	2023-07-10 downloaded from the CCDC.
;


_audit_creation_method           'CIF-fill 1.3t (K.Radacki, 2005-23)'
_audit_creation_date             2023-03-27
_shelx_SHELXL_version_number     2019/2
_chemical_formula_moiety         'C35 H28 Cl2 N2 O P2 Ru'
_chemical_formula_sum            'C35 H28 Cl2 N2 O P2 Ru'
_chemical_formula_weight         726.50
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
_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.
;
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                   11.37234(9)
_cell_length_b                   10.76781(8)
_cell_length_c                   25.48891(16)
_cell_angle_alpha                90
_cell_angle_beta                 93.5906(7)
_cell_angle_gamma                90
_cell_volume                     3115.12(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    47931
_cell_measurement_theta_min      3.4540
_cell_measurement_theta_max      74.9050

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    6.877
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.318
_exptl_absorpt_correction_T_max  0.722
_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.42.85a (Rigaku Oxford Diffraction, 2023) Numerical 
 absorption correction based on gaussian integration over a multifaceted 
 crystal model Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_preparation       
;
 Crystals were grown from saturated solution of DCM and hexane at RT. 
 For data collection the crystal was immersed in a film of 
 perfluoropolyether oil, mounted on a polyimide loop and transferred to 
 stream of cold nitrogen (Oxford Cryostream 800).
;
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 1 2 0.1092
1 0 1 0.0921
-1 0 -1 0.1063
-1 -1 2 0.1061
-2 -1 1 0.1112
2 1 -1 0.1079
1 1 -2 0.1259
1 2 -2 0.1249
-1 -2 2 0.1083
1 1 2 0.1320
-1 -1 -2 0.1018
0 0 1 0.1083
0 0 -1 0.0717
0 1 -1 0.1100
0 -1 1 0.0952
-1 2 2 0.1299
-2 1 2 0.0946
2 -1 -2 0.1111
1 -1 0 0.0854
-1 0 2 0.0804
1 0 -2 0.1086
-1 1 -1 0.1071
0 -1 2 0.0925
0 1 -2 0.1039
-1 0 4 0.0818
-2 1 5 0.0792
2 -1 4 0.0871
-2 1 -4 0.1046
-4 -1 0 0.1025
-1 -5 0 0.0987
-1 -5 -5 0.0993
0 -3 -4 0.0911

_shelx_estimated_absorpt_T_min   0.278
_shelx_estimated_absorpt_T_max   0.371
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet-R X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-R'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_details      
;
 List of Runs (angles in degrees, time in seconds):
 --------------------------------------------------------------------------
  1  ω     77.00 134.00   0.50    0.05    --   85.25  22.00 156.14  114
  2  ω     73.00 123.00   0.50    0.05    --   85.25  21.00 111.28  100
  3  ω     74.00 126.00   0.50    0.05    --   82.28  15.00  90.00  104
  4  ω     60.00 133.00   0.50    0.05    --   82.28  15.00  60.00  146
  5  ω     83.00 133.00   0.50    0.05    --   82.28  15.00   0.00  100
  6  ω     77.00 136.00   0.50    0.05    --   85.25  19.00-173.73  118
  7  ω     77.00 128.00   0.50    0.05    --   82.28  15.00-150.00  102
  8  ω     49.00 122.00   0.50    0.05    --   82.28  15.00 -30.00  146
  9  ω     77.00 128.00   0.50    0.05    --   82.28  15.00 150.00  102
 10  ω     37.00  87.00   0.50    0.05    --   82.28-112.00  90.00  100
 11  ω     20.00  70.00   0.50    0.05    --   58.57-126.00  60.00  100
 12  ω     39.00 103.00   0.50    0.05    --   85.25-132.00  53.20  128
 13  ω     39.00  89.00   0.50    0.05    --   85.25-135.00 -35.43  100
 14  ω     41.00 103.00   0.50    0.05    --   85.25-134.00 -58.20  124
 15  ω     37.00  87.00   0.50    0.05    --   82.28-112.00 -30.00  100
 16  ω     47.00  97.00   0.50    0.05    --   85.25-115.00 -46.01  100
 17  ω     37.00  87.00   0.50    0.05    --   82.28-112.00   0.00  100
 18  ω     25.00  78.00   0.50    0.05    --   58.57-126.00 -90.00  106
 19  ω     43.00  93.00   0.50    0.05    --   82.28-112.00-150.00  100
 20  ω     37.00  88.00   0.50    0.05    --   82.28-112.00-180.00  102
 21  ω     37.00  87.00   0.50    0.05    --   82.28-112.00-120.00  100
 22  ω     42.00  92.00   0.50    0.05    --   82.28-112.00 120.00  100
 23  ω    -96.00 -45.00   0.50    0.05    --  -79.50 135.00 157.07  102
 24  ω    -97.00 -46.00   0.50    0.05    --  -79.50 131.00 145.38  102
 25  ω    -89.00 -38.00   0.50    0.05    --  -79.50 133.00  78.26  102
 26  ω    -78.00 -27.00   0.50    0.05    --  -69.76 126.00  30.00  102
 27  ω    -85.00 -32.00   0.50    0.05    --  -79.50 126.00 -31.53  106
 28  ω    -76.00 -25.00   0.50    0.05    --  -60.16 126.00 -90.00  102
 29  ω    -83.00 -33.00   0.50    0.05    --  -79.50 134.00-139.54  100
 30  ω    -97.00 -47.00   0.50    0.05    --  -79.50 116.00-150.00  100
 31  ω    -88.00 -37.00   0.50    0.05    --  -79.50 124.00-113.83  102
 32  ω   -100.00 -35.00   0.50    0.05    --  -79.50 123.00 -97.88  130
 33  ω    -83.00 -33.00   0.50    0.05    --  -79.50 134.00 -92.22  100
 34  ω    -83.00 -32.00   0.50    0.05    --  -76.35 112.00 -60.00  102
 35  ω    -96.00 -38.00   0.50    0.05    --  -79.50 114.00 -66.75  116
 36  ω    -84.00 -34.00   0.50    0.05    --  -79.50 108.00  35.14  100
 37  ω   -114.00 -63.00   0.50    0.05    --  -62.00 -24.00  66.89  102
 38  ω   -130.00 -79.00   0.50    0.05    --  -79.50 -23.00  97.86  102
 39  ω   -132.00 -82.00   0.50    0.05    --  -79.50 -24.00 173.44  100
 40  ω   -128.00 -78.00   0.50    0.05    --  -79.50 -22.00 121.12  100
 41  ω   -131.00 -81.00   0.50    0.05    --  -79.50 -23.00  89.46  100
 42  ω   -132.00 -82.00   0.50    0.05    --  -79.50 -24.00  72.43  100
 43  ω   -100.00 -34.00   0.50    0.05    --  -60.16 -15.00 150.00  132
 44  ω   -132.00 -81.00   0.50    0.05    --  -79.50 -24.00  46.02  102
 45  ω   -127.00 -77.00   0.50    0.05    --  -76.35 -15.00 -60.00  100
 46  ω   -131.00 -81.00   0.50    0.05    --  -79.50 -23.00 -92.09  100
 47  ω   -130.00 -78.00   0.50    0.05    --  -79.50 -22.00-106.39  104
;
_diffrn_orient_matrix_type       
;
 CrysAlisPro convention (1999,Acta A55,543-557)
;
_diffrn_orient_matrix_UB_11      -0.0997455000
_diffrn_orient_matrix_UB_12      0.0801895000
_diffrn_orient_matrix_UB_13      0.0203044000
_diffrn_orient_matrix_UB_21      -0.0918387000
_diffrn_orient_matrix_UB_22      -0.0803901000
_diffrn_orient_matrix_UB_23      -0.0313350000
_diffrn_orient_matrix_UB_31      -0.0070287000
_diffrn_orient_matrix_UB_32      -0.0870587000
_diffrn_orient_matrix_UB_33      0.0476551000
_diffrn_detector                 HPA
_diffrn_detector_type            'HyPix Arc150'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            64659
_diffrn_reflns_av_unetI/netI     0.0126
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         3.475
_diffrn_reflns_theta_max         75.114
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6332
_reflns_number_gt                6277
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_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.
;

_computing_data_collection       'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2019/2 (Sheldrick, 2019)'

_refine_special_details          
;
 One of two diphenylpyridylphosphane ligands was not coordianted to metal 
 center.The pyridyl-ring in this lignad was disordered between two positions 
 (position assigned based on Uiso of ortho-atom and presence of residual 
 density of hydrogen atom on this position). The displacement parameters of 
 disorderd atoms C2 and N2 of these two residues were constrained to the same 
 value with EADP keyword. The distances between atoms C1-N2 and N2-C3 and 
 C1-C2 and C2-C3 were respectively constrained to the same value during 
 refinement.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0349P)²+4.7514P] where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6332
_refine_ls_number_parameters     395
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0303
_refine_ls_wR_factor_ref         0.0768
_refine_ls_wR_factor_gt          0.0765
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_restrained_S_all      1.106
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.477
_refine_diff_density_min         -1.360
_refine_diff_density_rms         0.071
_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_
_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 0.36595(2) 0.74552(2) 0.57466(2) 0.01643(6) Uani 1 1 d . . . . .
Cl1 Cl 0.26512(5) 0.81581(5) 0.49259(2) 0.02460(12) Uani 1 1 d . . . . .
Cl2 Cl 0.37219(5) 0.95917(5) 0.60524(2) 0.02251(12) Uani 1 1 d . . . . .
C1 C 0.3597(2) 0.5879(2) 0.54425(9) 0.0225(5) Uani 1 1 d . . . . .
O1 O 0.35628(16) 0.49651(17) 0.52329(7) 0.0283(4) Uani 1 1 d . . . . .
P1 P 0.51780(5) 0.67951(5) 0.63308(2) 0.01760(12) Uani 1 1 d . . . . .
P2 P 0.19855(5) 0.70845(5) 0.62005(2) 0.01846(12) Uani 1 1 d . . . . .
C1_1 C 0.6131(2) 0.7263(2) 0.58161(9) 0.0198(4) Uani 1 1 d . . . . .
N2_1 N 0.53621(17) 0.77626(18) 0.54428(8) 0.0196(4) Uani 1 1 d . . . . .
C3_1 C 0.5767(2) 0.8320(2) 0.50243(9) 0.0239(5) Uani 1 1 d . . . . .
H3_1 H 0.523041 0.868614 0.476881 0.029 Uiso 1 1 calc R U . . .
C4_1 C 0.6972(2) 0.8369(2) 0.49585(10) 0.0280(5) Uani 1 1 d . . . . .
H4_1 H 0.725450 0.876457 0.465812 0.034 Uiso 1 1 calc R U . . .
C5_1 C 0.7752(2) 0.7844(3) 0.53283(11) 0.0302(5) Uani 1 1 d . . . . .
H5_1 H 0.857360 0.785934 0.527970 0.036 Uiso 1 1 calc R U . . .
C6_1 C 0.7334(2) 0.7291(2) 0.57749(10) 0.0270(5) Uani 1 1 d . . . . .
H6_1 H 0.785848 0.694527 0.604073 0.032 Uiso 1 1 calc R U . . .
C1_2 C 0.5862(2) 0.7513(2) 0.69259(10) 0.0208(5) Uani 1 1 d . . . . .
C2_2 C 0.5823(2) 0.8794(2) 0.69786(11) 0.0325(6) Uani 1 1 d . . . . .
H2_2 H 0.545998 0.928592 0.670459 0.039 Uiso 1 1 calc R U . . .
C3_2 C 0.6314(3) 0.9362(3) 0.74301(12) 0.0383(7) Uani 1 1 d . . . . .
H3_2 H 0.626814 1.023810 0.746729 0.046 Uiso 1 1 calc R U . . .
C4_2 C 0.6869(3) 0.8659(3) 0.78249(11) 0.0358(6) Uani 1 1 d . . . . .
H4_2 H 0.719708 0.904808 0.813478 0.043 Uiso 1 1 calc R U . . .
C5_2 C 0.6943(3) 0.7392(3) 0.77678(12) 0.0416(8) Uani 1 1 d . . . . .
H5_2 H 0.734347 0.690832 0.803486 0.050 Uiso 1 1 calc R U . . .
C6_2 C 0.6435(3) 0.6814(3) 0.73203(11) 0.0338(6) Uani 1 1 d . . . . .
H6_2 H 0.648152 0.593744 0.728524 0.041 Uiso 1 1 calc R U . . .
C1_3 C 0.5290(2) 0.5136(2) 0.64393(9) 0.0202(4) Uani 1 1 d . . . . .
C2_3 C 0.5836(2) 0.4359(2) 0.60904(9) 0.0249(5) Uani 1 1 d . . . . .
H2_3 H 0.626377 0.470451 0.581707 0.030 Uiso 1 1 calc R U . . .
C3_3 C 0.5754(2) 0.3076(2) 0.61436(10) 0.0303(6) Uani 1 1 d . . . . .
H3_3 H 0.612771 0.254686 0.590667 0.036 Uiso 1 1 calc R U . . .
C4_3 C 0.5129(3) 0.2569(2) 0.65410(12) 0.0307(6) Uani 1 1 d . . . . .
H4_3 H 0.506439 0.169248 0.657202 0.037 Uiso 1 1 calc R U . . .
C5_3 C 0.4600(2) 0.3335(2) 0.68927(10) 0.0272(5) Uani 1 1 d . . . . .
H5_3 H 0.418357 0.298241 0.716802 0.033 Uiso 1 1 calc R U . . .
C6_3 C 0.4676(2) 0.4611(2) 0.68451(9) 0.0227(5) Uani 1 1 d . . . . .
H6_3 H 0.431110 0.513343 0.708765 0.027 Uiso 1 1 calc R U . . .
C1_4 C 0.1125(2) 0.5715(2) 0.59807(9) 0.0213(5) Uani 1 1 d . . . . .
N2_4 N 0.003(3) 0.588(3) 0.5753(15) 0.0276(11) Uani 0.59(3) 1 d . . P A 1
C2_4 C 0.000(6) 0.584(5) 0.575(2) 0.0276(11) Uani 0.41(3) 1 d . . P A 2
H2_4 H -0.034844 0.663950 0.571086 0.033 Uiso 0.41(3) 1 calc R U P A 2
C3_4 C -0.0605(2) 0.4832(3) 0.55895(11) 0.0326(6) Uani 1 1 d . . . . .
H3_4 H -0.137510 0.493631 0.542823 0.039 Uiso 1 1 calc R U . A 1
C4_4 C -0.0154(2) 0.3644(3) 0.56536(11) 0.0322(6) Uani 1 1 d . . . . .
H4_4 H -0.061226 0.294243 0.554356 0.039 Uiso 1 1 calc R U . . .
C5_4 C 0.0976(2) 0.3494(2) 0.58808(10) 0.0291(5) Uani 1 1 d . . . . .
H5_4 H 0.130228 0.268639 0.592590 0.035 Uiso 1 1 calc R U . . .
C6_4 C 0.1628(2) 0.4531(2) 0.60422(10) 0.0258(5) Uani 1 1 d . . . . .
H6_4 H 0.240846 0.443836 0.619303 0.031 Uiso 1 1 calc R U . . .
C1_5 C 0.0866(2) 0.8309(2) 0.62119(10) 0.0237(5) Uani 1 1 d . . . . .
C2_5 C 0.0764(2) 0.9193(2) 0.58112(10) 0.0268(5) Uani 1 1 d . . . . .
H2_5 H 0.130263 0.918925 0.554114 0.032 Uiso 1 1 calc R U . . .
C3_5 C -0.0129(2) 1.0081(3) 0.58070(11) 0.0331(6) Uani 1 1 d . . . . .
H3_5 H -0.020480 1.067437 0.553111 0.040 Uiso 1 1 calc R U . . .
C4_5 C -0.0905(3) 1.0100(3) 0.62040(12) 0.0400(7) Uani 1 1 d . . . . .
H4_5 H -0.151148 1.070648 0.620076 0.048 Uiso 1 1 calc R U . . .
C5_5 C -0.0797(3) 0.9240(3) 0.66037(12) 0.0403(7) Uani 1 1 d . . . . .
H5_5 H -0.132790 0.925974 0.687685 0.048 Uiso 1 1 calc R U . . .
C6_5 C 0.0084(2) 0.8341(3) 0.66106(10) 0.0306(6) Uani 1 1 d . . . . .
H6_5 H 0.015186 0.774891 0.688737 0.037 Uiso 1 1 calc R U . . .
C1_6 C 0.2285(2) 0.6745(2) 0.69038(9) 0.0212(5) Uani 1 1 d D . . . .
C2_6 C 0.314(3) 0.747(3) 0.7162(8) 0.0240(11) Uani 0.59(3) 1 d D . P A 1
H2_6 H 0.350606 0.813135 0.698419 0.029 Uiso 0.59(3) 1 calc R U P A 1
N2_6 N 0.316(3) 0.741(4) 0.7164(9) 0.0240(11) Uani 0.41(3) 1 d D . P A 2
C3_6 C 0.3446(2) 0.7224(3) 0.76849(10) 0.0281(5) Uani 1 1 d D . . . .
H3_6 H 0.405303 0.769724 0.786231 0.034 Uiso 1 1 calc R U . A 1
C4_6 C 0.2892(2) 0.6302(3) 0.79573(10) 0.0300(5) Uani 1 1 d . . . . .
H4_6 H 0.311939 0.613909 0.831564 0.036 Uiso 1 1 calc R U . . .
C5_6 C 0.2005(3) 0.5626(3) 0.76993(11) 0.0359(6) Uani 1 1 d . . . . .
H5_6 H 0.160544 0.500549 0.788428 0.043 Uiso 1 1 calc R U . . .
C6_6 C 0.1690(2) 0.5839(2) 0.71752(10) 0.0284(5) Uani 1 1 d . . . . .
H6_6 H 0.107352 0.537259 0.700083 0.034 Uiso 1 1 calc R U . . .


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 C1 1.865(3) . ?
Ru1 N2_1 2.155(2) . ?
Ru1 P1 2.3201(6) . ?
Ru1 P2 2.3234(6) . ?
Ru1 Cl2 2.4286(6) . ?
Ru1 Cl1 2.4419(5) . ?
C1 O1 1.119(3) . ?
P1 C1_3 1.811(2) . ?
P1 C1_1 1.825(2) . ?
P1 C1_2 1.832(2) . ?
P2 C1_5 1.834(2) . ?
P2 C1_4 1.838(2) . ?
P2 C1_6 1.840(2) . ?
C1_1 N2_1 1.362(3) . ?
C1_1 C6_1 1.379(3) . ?
N2_1 C3_1 1.331(3) . ?
C3_1 C4_1 1.391(4) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.375(4) . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.395(4) . ?
C5_1 H5_1 0.9500 . ?
C6_1 H6_1 0.9500 . ?
C1_2 C6_2 1.386(4) . ?
C1_2 C2_2 1.387(3) . ?
C2_2 C3_2 1.389(4) . ?
C2_2 H2_2 0.9500 . ?
C3_2 C4_2 1.380(4) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.375(4) . ?
C4_2 H4_2 0.9500 . ?
C5_2 C6_2 1.393(4) . ?
C5_2 H5_2 0.9500 . ?
C6_2 H6_2 0.9500 . ?
C1_3 C2_3 1.396(3) . ?
C1_3 C6_3 1.403(3) . ?
C2_3 C3_3 1.391(4) . ?
C2_3 H2_3 0.9500 . ?
C3_3 C4_3 1.385(4) . ?
C3_3 H3_3 0.9500 . ?
C4_3 C5_3 1.383(4) . ?
C4_3 H4_3 0.9500 . ?
C5_3 C6_3 1.383(3) . ?
C5_3 H5_3 0.9500 . ?
C6_3 H6_3 0.9500 . ?
C1_4 N2_4 1.35(4) . ?
C1_4 C2_4 1.38(6) . ?
C1_4 C6_4 1.402(3) . ?
N2_4 C3_4 1.39(4) . ?
C2_4 C3_4 1.33(6) . ?
C2_4 H2_4 0.9500 . ?
C3_4 C4_4 1.385(4) . ?
C3_4 H3_4 0.9500 . ?
C4_4 C5_4 1.385(4) . ?
C4_4 H4_4 0.9500 . ?
C5_4 C6_4 1.388(4) . ?
C5_4 H5_4 0.9500 . ?
C6_4 H6_4 0.9500 . ?
C1_5 C6_5 1.392(4) . ?
C1_5 C2_5 1.395(4) . ?
C2_5 C3_5 1.394(4) . ?
C2_5 H2_5 0.9500 . ?
C3_5 C4_5 1.383(4) . ?
C3_5 H3_5 0.9500 . ?
C4_5 C5_5 1.377(5) . ?
C4_5 H4_5 0.9500 . ?
C5_5 C6_5 1.393(4) . ?
C5_5 H5_5 0.9500 . ?
C6_5 H6_5 0.9500 . ?
C1_6 N2_6 1.36(2) . ?
C1_6 C2_6 1.383(18) . ?
C1_6 C6_6 1.395(3) . ?
C2_6 C3_6 1.384(18) . ?
C2_6 H2_6 0.9500 . ?
N2_6 C3_6 1.36(2) . ?
C3_6 C4_6 1.385(4) . ?
C3_6 H3_6 0.9500 . ?
C4_6 C5_6 1.377(4) . ?
C4_6 H4_6 0.9500 . ?
C5_6 C6_6 1.380(4) . ?
C5_6 H5_6 0.9500 . ?
C6_6 H6_6 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
C1 Ru1 N2_1 90.13(9) . . ?
C1 Ru1 P1 89.75(7) . . ?
N2_1 Ru1 P1 68.18(5) . . ?
C1 Ru1 P2 92.26(7) . . ?
N2_1 Ru1 P2 171.04(5) . . ?
P1 Ru1 P2 103.18(2) . . ?
C1 Ru1 Cl2 174.17(7) . . ?
N2_1 Ru1 Cl2 87.76(5) . . ?
P1 Ru1 Cl2 94.51(2) . . ?
P2 Ru1 Cl2 90.65(2) . . ?
C1 Ru1 Cl1 85.55(7) . . ?
N2_1 Ru1 Cl1 91.65(5) . . ?
P1 Ru1 Cl1 159.31(2) . . ?
P2 Ru1 Cl1 97.14(2) . . ?
Cl2 Ru1 Cl1 89.084(19) . . ?
O1 C1 Ru1 176.0(2) . . ?
C1_3 P1 C1_1 110.08(11) . . ?
C1_3 P1 C1_2 105.54(11) . . ?
C1_1 P1 C1_2 103.78(11) . . ?
C1_3 P1 Ru1 116.26(8) . . ?
C1_1 P1 Ru1 84.60(8) . . ?
C1_2 P1 Ru1 131.48(8) . . ?
C1_5 P2 C1_4 103.00(11) . . ?
C1_5 P2 C1_6 102.34(11) . . ?
C1_4 P2 C1_6 101.53(11) . . ?
C1_5 P2 Ru1 118.39(8) . . ?
C1_4 P2 Ru1 115.04(8) . . ?
C1_6 P2 Ru1 114.32(8) . . ?
N2_1 C1_1 C6_1 122.4(2) . . ?
N2_1 C1_1 P1 103.10(16) . . ?
C6_1 C1_1 P1 134.25(19) . . ?
C3_1 N2_1 C1_1 119.9(2) . . ?
C3_1 N2_1 Ru1 136.13(17) . . ?
C1_1 N2_1 Ru1 103.92(15) . . ?
N2_1 C3_1 C4_1 120.4(2) . . ?
N2_1 C3_1 H3_1 119.8 . . ?
C4_1 C3_1 H3_1 119.8 . . ?
C5_1 C4_1 C3_1 120.0(2) . . ?
C5_1 C4_1 H4_1 120.0 . . ?
C3_1 C4_1 H4_1 120.0 . . ?
C4_1 C5_1 C6_1 119.8(2) . . ?
C4_1 C5_1 H5_1 120.1 . . ?
C6_1 C5_1 H5_1 120.1 . . ?
C1_1 C6_1 C5_1 117.5(2) . . ?
C1_1 C6_1 H6_1 121.2 . . ?
C5_1 C6_1 H6_1 121.2 . . ?
C6_2 C1_2 C2_2 119.1(2) . . ?
C6_2 C1_2 P1 121.82(19) . . ?
C2_2 C1_2 P1 119.06(19) . . ?
C1_2 C2_2 C3_2 120.3(3) . . ?
C1_2 C2_2 H2_2 119.9 . . ?
C3_2 C2_2 H2_2 119.9 . . ?
C4_2 C3_2 C2_2 120.3(3) . . ?
C4_2 C3_2 H3_2 119.9 . . ?
C2_2 C3_2 H3_2 119.9 . . ?
C5_2 C4_2 C3_2 119.7(3) . . ?
C5_2 C4_2 H4_2 120.1 . . ?
C3_2 C4_2 H4_2 120.1 . . ?
C4_2 C5_2 C6_2 120.3(3) . . ?
C4_2 C5_2 H5_2 119.9 . . ?
C6_2 C5_2 H5_2 119.9 . . ?
C1_2 C6_2 C5_2 120.3(3) . . ?
C1_2 C6_2 H6_2 119.9 . . ?
C5_2 C6_2 H6_2 119.9 . . ?
C2_3 C1_3 C6_3 119.4(2) . . ?
C2_3 C1_3 P1 121.62(18) . . ?
C6_3 C1_3 P1 118.49(18) . . ?
C3_3 C2_3 C1_3 119.9(2) . . ?
C3_3 C2_3 H2_3 120.1 . . ?
C1_3 C2_3 H2_3 120.1 . . ?
C4_3 C3_3 C2_3 120.2(2) . . ?
C4_3 C3_3 H3_3 119.9 . . ?
C2_3 C3_3 H3_3 119.9 . . ?
C5_3 C4_3 C3_3 120.2(2) . . ?
C5_3 C4_3 H4_3 119.9 . . ?
C3_3 C4_3 H4_3 119.9 . . ?
C6_3 C5_3 C4_3 120.3(2) . . ?
C6_3 C5_3 H5_3 119.9 . . ?
C4_3 C5_3 H5_3 119.9 . . ?
C5_3 C6_3 C1_3 120.1(2) . . ?
C5_3 C6_3 H6_3 119.9 . . ?
C1_3 C6_3 H6_3 119.9 . . ?
N2_4 C1_4 C6_4 121.5(15) . . ?
C2_4 C1_4 C6_4 120(2) . . ?
N2_4 C1_4 P2 119.1(15) . . ?
C2_4 C1_4 P2 121(2) . . ?
C6_4 C1_4 P2 119.34(18) . . ?
C1_4 N2_4 C3_4 118(2) . . ?
C3_4 C2_4 C1_4 120(4) . . ?
C3_4 C2_4 H2_4 120.1 . . ?
C1_4 C2_4 H2_4 120.1 . . ?
C2_4 C3_4 C4_4 122(2) . . ?
C4_4 C3_4 N2_4 122.0(14) . . ?
C4_4 C3_4 H3_4 119.0 . . ?
N2_4 C3_4 H3_4 119.0 . . ?
C3_4 C4_4 C5_4 119.0(2) . . ?
C3_4 C4_4 H4_4 120.5 . . ?
C5_4 C4_4 H4_4 120.5 . . ?
C4_4 C5_4 C6_4 119.7(2) . . ?
C4_4 C5_4 H5_4 120.2 . . ?
C6_4 C5_4 H5_4 120.2 . . ?
C5_4 C6_4 C1_4 119.4(2) . . ?
C5_4 C6_4 H6_4 120.3 . . ?
C1_4 C6_4 H6_4 120.3 . . ?
C6_5 C1_5 C2_5 119.3(2) . . ?
C6_5 C1_5 P2 120.3(2) . . ?
C2_5 C1_5 P2 120.32(19) . . ?
C3_5 C2_5 C1_5 120.1(2) . . ?
C3_5 C2_5 H2_5 120.0 . . ?
C1_5 C2_5 H2_5 120.0 . . ?
C4_5 C3_5 C2_5 120.1(3) . . ?
C4_5 C3_5 H3_5 119.9 . . ?
C2_5 C3_5 H3_5 119.9 . . ?
C5_5 C4_5 C3_5 120.0(3) . . ?
C5_5 C4_5 H4_5 120.0 . . ?
C3_5 C4_5 H4_5 120.0 . . ?
C4_5 C5_5 C6_5 120.5(3) . . ?
C4_5 C5_5 H5_5 119.7 . . ?
C6_5 C5_5 H5_5 119.7 . . ?
C1_5 C6_5 C5_5 120.0(3) . . ?
C1_5 C6_5 H6_5 120.0 . . ?
C5_5 C6_5 H6_5 120.0 . . ?
N2_6 C1_6 C6_6 119.2(15) . . ?
C2_6 C1_6 C6_6 120.6(12) . . ?
N2_6 C1_6 P2 117.0(15) . . ?
C2_6 C1_6 P2 115.6(12) . . ?
C6_6 C1_6 P2 123.79(18) . . ?
C1_6 C2_6 C3_6 118(2) . . ?
C1_6 C2_6 H2_6 120.9 . . ?
C3_6 C2_6 H2_6 120.9 . . ?
C1_6 N2_6 C3_6 121(3) . . ?
N2_6 C3_6 C4_6 120.4(15) . . ?
C2_6 C3_6 C4_6 121.9(13) . . ?
C2_6 C3_6 H3_6 119.1 . . ?
C4_6 C3_6 H3_6 119.1 . . ?
C5_6 C4_6 C3_6 118.8(2) . . ?
C5_6 C4_6 H4_6 120.6 . . ?
C3_6 C4_6 H4_6 120.6 . . ?
C4_6 C5_6 C6_6 120.8(2) . . ?
C4_6 C5_6 H5_6 119.6 . . ?
C6_6 C5_6 H5_6 119.6 . . ?
C5_6 C6_6 C1_6 119.4(2) . . ?
C5_6 C6_6 H6_6 120.3 . . ?
C1_6 C6_6 H6_6 120.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1_3 P1 C1_1 N2_1 119.75(16) . . . . ?
C1_2 P1 C1_1 N2_1 -127.71(16) . . . . ?
Ru1 P1 C1_1 N2_1 3.73(14) . . . . ?
C1_3 P1 C1_1 C6_1 -66.6(3) . . . . ?
C1_2 P1 C1_1 C6_1 46.0(3) . . . . ?
Ru1 P1 C1_1 C6_1 177.4(3) . . . . ?
C6_1 C1_1 N2_1 C3_1 -1.2(4) . . . . ?
P1 C1_1 N2_1 C3_1 173.46(18) . . . . ?
C6_1 C1_1 N2_1 Ru1 -178.7(2) . . . . ?
P1 C1_1 N2_1 Ru1 -4.12(16) . . . . ?
C1_1 N2_1 C3_1 C4_1 1.6(4) . . . . ?
Ru1 N2_1 C3_1 C4_1 178.23(18) . . . . ?
N2_1 C3_1 C4_1 C5_1 -0.3(4) . . . . ?
C3_1 C4_1 C5_1 C6_1 -1.5(4) . . . . ?
N2_1 C1_1 C6_1 C5_1 -0.6(4) . . . . ?
P1 C1_1 C6_1 C5_1 -173.3(2) . . . . ?
C4_1 C5_1 C6_1 C1_1 2.0(4) . . . . ?
C1_3 P1 C1_2 C6_2 6.5(3) . . . . ?
C1_1 P1 C1_2 C6_2 -109.3(2) . . . . ?
Ru1 P1 C1_2 C6_2 155.72(19) . . . . ?
C1_3 P1 C1_2 C2_2 -174.7(2) . . . . ?
C1_1 P1 C1_2 C2_2 69.5(2) . . . . ?
Ru1 P1 C1_2 C2_2 -25.5(3) . . . . ?
C6_2 C1_2 C2_2 C3_2 -2.5(4) . . . . ?
P1 C1_2 C2_2 C3_2 178.7(2) . . . . ?
C1_2 C2_2 C3_2 C4_2 1.5(5) . . . . ?
C2_2 C3_2 C4_2 C5_2 0.6(5) . . . . ?
C3_2 C4_2 C5_2 C6_2 -1.7(5) . . . . ?
C2_2 C1_2 C6_2 C5_2 1.3(4) . . . . ?
P1 C1_2 C6_2 C5_2 -179.9(2) . . . . ?
C4_2 C5_2 C6_2 C1_2 0.8(5) . . . . ?
C1_1 P1 C1_3 C2_3 -12.5(2) . . . . ?
C1_2 P1 C1_3 C2_3 -123.9(2) . . . . ?
Ru1 P1 C1_3 C2_3 81.4(2) . . . . ?
C1_1 P1 C1_3 C6_3 176.00(18) . . . . ?
C1_2 P1 C1_3 C6_3 64.6(2) . . . . ?
Ru1 P1 C1_3 C6_3 -90.07(19) . . . . ?
C6_3 C1_3 C2_3 C3_3 0.9(4) . . . . ?
P1 C1_3 C2_3 C3_3 -170.6(2) . . . . ?
C1_3 C2_3 C3_3 C4_3 0.1(4) . . . . ?
C2_3 C3_3 C4_3 C5_3 -1.1(4) . . . . ?
C3_3 C4_3 C5_3 C6_3 1.0(4) . . . . ?
C4_3 C5_3 C6_3 C1_3 0.0(4) . . . . ?
C2_3 C1_3 C6_3 C5_3 -1.0(4) . . . . ?
P1 C1_3 C6_3 C5_3 170.74(19) . . . . ?
C1_5 P2 C1_4 N2_4 16.4(18) . . . . ?
C1_6 P2 C1_4 N2_4 122.2(18) . . . . ?
Ru1 P2 C1_4 N2_4 -113.8(18) . . . . ?
C1_5 P2 C1_4 C2_4 16(3) . . . . ?
C1_6 P2 C1_4 C2_4 121(3) . . . . ?
Ru1 P2 C1_4 C2_4 -115(3) . . . . ?
C1_5 P2 C1_4 C6_4 -164.96(19) . . . . ?
C1_6 P2 C1_4 C6_4 -59.2(2) . . . . ?
Ru1 P2 C1_4 C6_4 64.8(2) . . . . ?
C6_4 C1_4 N2_4 C3_4 1(4) . . . . ?
P2 C1_4 N2_4 C3_4 180.0(17) . . . . ?
C6_4 C1_4 C2_4 C3_4 0(6) . . . . ?
P2 C1_4 C2_4 C3_4 179(3) . . . . ?
C1_4 C2_4 C3_4 C4_4 2(6) . . . . ?
C1_4 N2_4 C3_4 C4_4 0(4) . . . . ?
C2_4 C3_4 C4_4 C5_4 -2(3) . . . . ?
N2_4 C3_4 C4_4 C5_4 -1.1(19) . . . . ?
C3_4 C4_4 C5_4 C6_4 0.4(4) . . . . ?
C4_4 C5_4 C6_4 C1_4 1.1(4) . . . . ?
N2_4 C1_4 C6_4 C5_4 -2.0(19) . . . . ?
C2_4 C1_4 C6_4 C5_4 -1(3) . . . . ?
P2 C1_4 C6_4 C5_4 179.42(19) . . . . ?
C1_4 P2 C1_5 C6_5 74.6(2) . . . . ?
C1_6 P2 C1_5 C6_5 -30.5(2) . . . . ?
Ru1 P2 C1_5 C6_5 -157.20(18) . . . . ?
C1_4 P2 C1_5 C2_5 -103.2(2) . . . . ?
C1_6 P2 C1_5 C2_5 151.7(2) . . . . ?
Ru1 P2 C1_5 C2_5 25.0(2) . . . . ?
C6_5 C1_5 C2_5 C3_5 -1.2(4) . . . . ?
P2 C1_5 C2_5 C3_5 176.6(2) . . . . ?
C1_5 C2_5 C3_5 C4_5 0.9(4) . . . . ?
C2_5 C3_5 C4_5 C5_5 -0.1(4) . . . . ?
C3_5 C4_5 C5_5 C6_5 -0.5(5) . . . . ?
C2_5 C1_5 C6_5 C5_5 0.7(4) . . . . ?
P2 C1_5 C6_5 C5_5 -177.1(2) . . . . ?
C4_5 C5_5 C6_5 C1_5 0.1(4) . . . . ?
C1_5 P2 C1_6 N2_6 -90(2) . . . . ?
C1_4 P2 C1_6 N2_6 164(2) . . . . ?
Ru1 P2 C1_6 N2_6 39(2) . . . . ?
C1_5 P2 C1_6 C2_6 -87.4(19) . . . . ?
C1_4 P2 C1_6 C2_6 166.4(19) . . . . ?
Ru1 P2 C1_6 C2_6 41.9(19) . . . . ?
C1_5 P2 C1_6 C6_6 91.2(2) . . . . ?
C1_4 P2 C1_6 C6_6 -15.0(2) . . . . ?
Ru1 P2 C1_6 C6_6 -139.5(2) . . . . ?
C6_6 C1_6 C2_6 C3_6 5(4) . . . . ?
P2 C1_6 C2_6 C3_6 -177(2) . . . . ?
C6_6 C1_6 N2_6 C3_6 -1(5) . . . . ?
P2 C1_6 N2_6 C3_6 -180(3) . . . . ?
C1_6 N2_6 C3_6 C4_6 3(5) . . . . ?
C1_6 C2_6 C3_6 C4_6 -2(4) . . . . ?
N2_6 C3_6 C4_6 C5_6 -3(2) . . . . ?
C2_6 C3_6 C4_6 C5_6 -1(2) . . . . ?
C3_6 C4_6 C5_6 C6_6 1.6(4) . . . . ?
C4_6 C5_6 C6_6 C1_6 0.5(4) . . . . ?
N2_6 C1_6 C6_6 C5_6 -1(2) . . . . ?
C2_6 C1_6 C6_6 C5_6 -4(2) . . . . ?
P2 C1_6 C6_6 C5_6 177.9(2) . . . . ?


