# Electronic Supplementary Material (ESI) for Catalysis Science & Technology.
# 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_mo_barwa32_0m
_database_code_depnum_ccdc_archive 'CCDC 2253558'
loop_
_audit_author_name
_audit_author_address
'Alexandra Heidecker'
;Technical University of Munich
Germany
;
_audit_update_record             
;
2023-04-03 deposited with the CCDC.	2023-08-16 downloaded from the CCDC.
;

#===============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H39 N O3 P2 Ru'
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C39 H39 N O3 P2 Ru'
_chemical_formula_iupac          ?
_chemical_formula_weight         732.72
_chemical_compound_source        'see text'

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#===============================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_Int_Tables_number      14

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z

_cell_length_a                   9.8933(6)
_cell_length_b                   17.5880(9)
_cell_length_c                   18.9275(12)
_cell_angle_alpha                90
_cell_angle_beta                 91.121(2)
_cell_angle_gamma                90
_cell_volume                     3292.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100
_cell_measurement_reflns_used    9715
_cell_measurement_theta_min      2.3623
_cell_measurement_theta_max      28.2924
_cell_special_details            
;
;

_exptl_crystal_description       fragment
_exptl_crystal_colour            yellow

_exptl_crystal_size_max          0.377
_exptl_crystal_size_mid          0.202
_exptl_crystal_size_min          0.190
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             1512
_exptl_absorpt_coefficient_mu    0.613
_exptl_crystal_density_meas_temp ?

# Permitted for _exptl_absorpt_correction_type :
# analytical     'analytical from crystal shape'
#                Example: de Meulenaer&Tompa: ABST
# cylinder       'cylindrical'
# gaussian       'Gaussian from crystal shape'
#                Example: PLATON/ABSG
# integration    'integration from crystal shape'
# multi-scan     'symmetry-related measurements'
#                Example: SADABS, MULABS
# none           'no absorption corr. applied'
# numerical      'numerical from crystal shape'
# psi-scan       'psi-scan corrections'
#                Example: PLATON/ABSP
# refdelf        'refined from delta-F'
#                Example: SHELXA,
# sphere         'spherical'
#                Example: PLATON/ABSS
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2, Bruker, 2016'
_exptl_absorpt_correction_T_min  0.6952
_exptl_absorpt_correction_T_max  0.7457

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             A. A. Heidecker
scanspeed                           4 s per frame
dx                                  40 mm
3904 frames measured in 13 data sets
phi-scans with delta_phi         = 0.5
omega-scans with delta_omega     = 0.5
shutterless mode
;
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'IMS microsource'
_diffrn_radiation_monochromator  'Helios optic'

_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker D8 Venture '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_detector                 ' Bruker Photon II CPAD '
_diffrn_detector_area_resol_mean 7.5

# number of measured reflections (redundant set)
_diffrn_reflns_number            209391
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_unetI/netI     0.0093
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.15
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             7838
# number of observed reflections (> n sig(I))
_reflns_number_gt                7478
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'APEX 4 Control Software (Bruker, 2021)'
_computing_cell_refinement       'SAINT (Bruker, 2019)'
_computing_data_reduction        'SAINT (Bruker, 2019)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  
'SHELXL (Sheldrick, 2018), SHELXLE (Huebschle, 2011)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2004)'

#===============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
;
 Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs etc. and is not
 relevant to the choice of reflections for refinement.
 R-factors based on F² are statistically about twice
 as large as those based on F, and R-factors based on
 ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'W=1/[Σ²(FO²)+(0.0213P)²+2.8079P] WHERE P=(FO²+2FC²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom


# Permitted for _refine_ls_hydrogen_treatment :
# refall            - refined all H-atom parameters
# refxyz            - refined H-atom coordinates only
# refU              - refined H-atom U only
# noref             - no refinement of H-atom parameters
# constr            - H-atom parameters constrained
# hetero            - H-atom parameters constrained for H on C,
#                     all H-atom parameters refined for H on
#                     heteroatoms
# heteroxyz         - H-atom parameters constrained for H on C,
#                     refined H-atom coordinates only for H
#                     on heteroatoms
# heteroU           - H-atom parameters constrained for H on C,
#                     refined H-atom U's only for H on
#                     heteroatoms
# heteronoref       - H-atom parameters constrained for H on C,
#                     no refinement of H-atom parameters for
#                     H on heteroatoms
# hetero-mixed      - H-atom parameters constrained for H on C
#                     and some heteroatoms, all H-atom
#                     parameters refined for H on remaining
#                     heteroatoms.
# heteroxyz-mixed   - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     coordinates only for H on remaining
#                     heteroatoms.
# heteroU-mixed     - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     U's only for H on remaining heteroatoms
# heteronoref-mixed - H-atom parameters constrained for H on C
#                     and some heteroatoms, no refinement of
#                     H-atom parameters for H on remaining
#                     heteroatoms
# mixed   - some constrained, some independent
# undef   - H-atom parameters not defined
_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         7838
_refine_ls_number_parameters     416
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0218
_refine_ls_R_factor_gt           0.0204
_refine_ls_wR_factor_ref         0.0519
_refine_ls_wR_factor_gt          0.0509
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.369
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.053

#===============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru Uani 0.39054(2) 0.29971(2) 0.45195(2) 1.000 0.0108(1) d . . .
P1 P Uani 0.47193(3) 0.18390(2) 0.48300(2) 1.000 0.0119(1) d . . .
P2 P Uani 0.34705(3) 0.26970(2) 0.33947(2) 1.000 0.0116(1) d . . .
O1 O Uani 0.20490(9) 0.28203(6) 0.51631(5) 1.000 0.0163(3) d . . .
O2 O Uani 0.38840(10) 0.33052(6) 0.56544(5) 1.000 0.0156(3) d . . .
O3 O Uani 0.38518(11) 0.53296(6) 0.41521(6) 1.000 0.0219(3) d . . .
N1 N Uani 0.32352(11) 0.41272(6) 0.43795(6) 1.000 0.0152(3) d . . .
C1 C Uani 0.26525(14) 0.31091(8) 0.56912(7) 1.000 0.0161(3) d . . .
C2 C Uani 0.19103(15) 0.32258(10) 0.63685(8) 1.000 0.0241(4) d . . .
C3 C Uani 0.64562(13) 0.17982(8) 0.51863(7) 1.000 0.0146(3) d . . .
C4 C Uani 0.70065(14) 0.24542(8) 0.54933(7) 1.000 0.0175(3) d . . .
C5 C Uani 0.83249(15) 0.24513(9) 0.57613(8) 1.000 0.0214(4) d . . .
C6 C Uani 0.91086(15) 0.17989(9) 0.57275(8) 1.000 0.0237(4) d . . .
C7 C Uani 0.85585(15) 0.11425(9) 0.54379(8) 1.000 0.0235(4) d . . .
C8 C Uani 0.72409(14) 0.11396(8) 0.51686(7) 1.000 0.0188(4) d . . .
C9 C Uani 0.38254(13) 0.14214(8) 0.55839(7) 1.000 0.0146(3) d . . .
C10 C Uani 0.42054(15) 0.16195(9) 0.62740(7) 1.000 0.0207(4) d . . .
C11 C Uani 0.35317(15) 0.13202(9) 0.68490(8) 1.000 0.0233(4) d . . .
C12 C Uani 0.24891(14) 0.08058(9) 0.67462(8) 1.000 0.0202(4) d . . .
C13 C Uani 0.20899(14) 0.06088(8) 0.60635(8) 1.000 0.0196(4) d . . .
C14 C Uani 0.27384(14) 0.09217(8) 0.54855(7) 1.000 0.0168(3) d . . .
C15 C Uani 0.46463(14) 0.10278(7) 0.42170(7) 1.000 0.0151(3) d . . .
C16 C Uani 0.55874(14) 0.10702(8) 0.35791(7) 1.000 0.0161(3) d . . .
C17 C Uani 0.49243(14) 0.13638(8) 0.28951(7) 1.000 0.0157(3) d . . .
C18 C Uani 0.47316(13) 0.22245(8) 0.28328(7) 1.000 0.0147(3) d . . .
C19 C Uani 0.19173(13) 0.21573(7) 0.32024(7) 1.000 0.0139(3) d . . .
C20 C Uani 0.10591(14) 0.19691(8) 0.37520(7) 1.000 0.0171(4) d . . .
C21 C Uani -0.01750(15) 0.16074(9) 0.36058(8) 1.000 0.0206(4) d . . .
C22 C Uani -0.05466(15) 0.14328(9) 0.29141(8) 1.000 0.0209(4) d . . .
C23 C Uani 0.03076(15) 0.16103(8) 0.23615(8) 1.000 0.0200(4) d . . .
C24 C Uani 0.15280(14) 0.19729(8) 0.25072(7) 1.000 0.0173(4) d . . .
C25 C Uani 0.31718(13) 0.35437(7) 0.28469(7) 1.000 0.0142(3) d . . .
C26 C Uani 0.18787(15) 0.38355(8) 0.27254(8) 1.000 0.0200(4) d . . .
C27 C Uani 0.16928(16) 0.45052(9) 0.23429(9) 1.000 0.0249(4) d . . .
C28 C Uani 0.27967(16) 0.48915(8) 0.20856(8) 1.000 0.0229(4) d . . .
C29 C Uani 0.40846(15) 0.46074(8) 0.22038(8) 1.000 0.0204(4) d . . .
C30 C Uani 0.42751(14) 0.39386(8) 0.25791(7) 1.000 0.0168(3) d . . .
C31 C Uani 0.56371(13) 0.35006(8) 0.41673(7) 1.000 0.0137(3) d . . .
C32 C Uani 0.69232(14) 0.32123(8) 0.39997(7) 1.000 0.0160(3) d . . .
C33 C Uani 0.79879(14) 0.36786(9) 0.37988(7) 1.000 0.0197(4) d . . .
C34 C Uani 0.78276(15) 0.44641(9) 0.37449(8) 1.000 0.0224(4) d . . .
C35 C Uani 0.65813(15) 0.47813(8) 0.38952(7) 1.000 0.0198(4) d . . .
C36 C Uani 0.55275(14) 0.43058(8) 0.40975(7) 1.000 0.0155(3) d . . .
C37 C Uani 0.41806(14) 0.45920(8) 0.42193(7) 1.000 0.0160(4) d . . .
C38 C Uani 0.24038(16) 0.53747(9) 0.42784(9) 1.000 0.0244(4) d . . .
C39 C Uani 0.19780(15) 0.45561(8) 0.44635(8) 1.000 0.0206(4) d . . .
H2A H Uiso 0.23740 0.36151 0.66534 1.000 0.0360 c RU . .
H2B H Uiso 0.18901 0.27470 0.66329 1.000 0.0360 c RU . .
H2C H Uiso 0.09833 0.33913 0.62605 1.000 0.0360 c RU . .
H4 H Uiso 0.64776 0.29038 0.55191 1.000 0.0210 c RU . .
H5 H Uiso 0.86918 0.28995 0.59692 1.000 0.0260 c RU . .
H6 H Uiso 1.00157 0.18022 0.59018 1.000 0.0280 c RU . .
H7 H Uiso 0.90848 0.06912 0.54230 1.000 0.0280 c RU . .
H8 H Uiso 0.68725 0.06864 0.49713 1.000 0.0230 c RU . .
H10 H Uiso 0.49339 0.19633 0.63517 1.000 0.0250 c RU . .
H11 H Uiso 0.37892 0.14698 0.73148 1.000 0.0280 c RU . .
H12 H Uiso 0.20495 0.05891 0.71399 1.000 0.0240 c RU . .
H13 H Uiso 0.13700 0.02585 0.59900 1.000 0.0240 c RU . .
H14 H Uiso 0.24398 0.07945 0.50203 1.000 0.0200 c RU . .
H15A H Uiso 0.48675 0.05603 0.44867 1.000 0.0180 c RU . .
H15B H Uiso 0.37046 0.09763 0.40368 1.000 0.0180 c RU . .
H16A H Uiso 0.63599 0.14053 0.37040 1.000 0.0190 c RU . .
H16B H Uiso 0.59538 0.05559 0.34905 1.000 0.0190 c RU . .
H17A H Uiso 0.40266 0.11197 0.28407 1.000 0.0190 c RU . .
H17B H Uiso 0.54779 0.11932 0.24949 1.000 0.0190 c RU . .
H18A H Uiso 0.44880 0.23389 0.23343 1.000 0.0180 c RU . .
H18B H Uiso 0.56185 0.24665 0.29327 1.000 0.0180 c RU . .
H20 H Uiso 0.13129 0.20868 0.42262 1.000 0.0210 c RU . .
H21 H Uiso -0.07589 0.14813 0.39807 1.000 0.0250 c RU . .
H22 H Uiso -0.13883 0.11908 0.28167 1.000 0.0250 c RU . .
H23 H Uiso 0.00571 0.14843 0.18888 1.000 0.0240 c RU . .
H24 H Uiso 0.21079 0.20978 0.21302 1.000 0.0210 c RU . .
H26 H Uiso 0.11171 0.35754 0.29051 1.000 0.0240 c RU . .
H27 H Uiso 0.08064 0.46969 0.22587 1.000 0.0300 c RU . .
H28 H Uiso 0.26706 0.53507 0.18283 1.000 0.0280 c RU . .
H29 H Uiso 0.48430 0.48724 0.20266 1.000 0.0240 c RU . .
H30 H Uiso 0.51637 0.37467 0.26551 1.000 0.0200 c RU . .
H32 H Uiso 0.70688 0.26790 0.40248 1.000 0.0190 c RU . .
H33 H Uiso 0.88380 0.34572 0.36968 1.000 0.0240 c RU . .
H34 H Uiso 0.85595 0.47772 0.36075 1.000 0.0270 c RU . .
H35 H Uiso 0.64471 0.53150 0.38608 1.000 0.0240 c RU . .
H38A H Uiso 0.19099 0.55562 0.38509 1.000 0.0290 c RU . .
H38B H Uiso 0.22192 0.57252 0.46743 1.000 0.0290 c RU . .
H39A H Uiso 0.16549 0.45233 0.49543 1.000 0.0250 c RU . .
H39B H Uiso 0.12596 0.43700 0.41357 1.000 0.0250 c RU . .


#===============================================================================

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 P1 2.2636(5) . . yes
Ru1 P2 2.2272(5) . . yes
Ru1 O1 2.2453(10) . . yes
Ru1 O2 2.2159(10) . . yes
Ru1 N1 2.1104(11) . . yes
Ru1 C31 2.0514(13) . . yes
P1 C3 1.8351(13) . . yes
P1 C9 1.8458(14) . . yes
P1 C15 1.8395(13) . . yes
P2 C18 1.8521(14) . . yes
P2 C19 1.8365(13) . . yes
P2 C25 1.8352(13) . . yes
O1 C1 1.2611(17) . . yes
O2 C1 1.2695(17) . . yes
O3 C37 1.3429(18) . . yes
O3 C38 1.4591(19) . . yes
N1 C37 1.2830(18) . . yes
N1 C39 1.4660(18) . . yes
C1 C2 1.504(2) . . no
C3 C4 1.397(2) . . no
C3 C8 1.395(2) . . no
C4 C5 1.390(2) . . no
C5 C6 1.387(2) . . no
C6 C7 1.385(2) . . no
C7 C8 1.390(2) . . no
C9 C10 1.3963(19) . . no
C9 C14 1.3985(19) . . no
C10 C11 1.391(2) . . no
C11 C12 1.383(2) . . no
C12 C13 1.388(2) . . no
C13 C14 1.392(2) . . no
C15 C16 1.5408(19) . . no
C16 C17 1.5297(19) . . no
C17 C18 1.530(2) . . no
C19 C20 1.3954(19) . . no
C19 C24 1.4018(19) . . no
C20 C21 1.400(2) . . no
C21 C22 1.387(2) . . no
C22 C23 1.393(2) . . no
C23 C24 1.388(2) . . no
C25 C26 1.393(2) . . no
C25 C30 1.3973(19) . . no
C26 C27 1.393(2) . . no
C27 C28 1.383(2) . . no
C28 C29 1.383(2) . . no
C29 C30 1.385(2) . . no
C31 C32 1.4116(19) . . no
C31 C36 1.426(2) . . no
C32 C33 1.394(2) . . no
C33 C34 1.394(2) . . no
C34 C35 1.388(2) . . no
C35 C36 1.396(2) . . no
C36 C37 1.447(2) . . no
C38 C39 1.542(2) . . no
C2 H2A 0.9800 . . no
C2 H2B 0.9800 . . no
C2 H2C 0.9800 . . no
C4 H4 0.9500 . . no
C5 H5 0.9500 . . no
C6 H6 0.9500 . . no
C7 H7 0.9500 . . no
C8 H8 0.9500 . . no
C10 H10 0.9500 . . no
C11 H11 0.9500 . . no
C12 H12 0.9500 . . no
C13 H13 0.9500 . . no
C14 H14 0.9500 . . no
C15 H15A 0.9900 . . no
C15 H15B 0.9900 . . no
C16 H16A 0.9900 . . no
C16 H16B 0.9900 . . no
C17 H17A 0.9900 . . no
C17 H17B 0.9900 . . no
C18 H18A 0.9900 . . no
C18 H18B 0.9900 . . no
C20 H20 0.9500 . . no
C21 H21 0.9500 . . no
C22 H22 0.9500 . . no
C23 H23 0.9500 . . no
C24 H24 0.9500 . . no
C26 H26 0.9500 . . no
C27 H27 0.9500 . . no
C28 H28 0.9500 . . no
C29 H29 0.9500 . . no
C30 H30 0.9500 . . no
C32 H32 0.9500 . . no
C33 H33 0.9500 . . no
C34 H34 0.9500 . . no
C35 H35 0.9500 . . no
C38 H38A 0.9900 . . no
C38 H38B 0.9900 . . no
C39 H39A 0.9900 . . no
C39 H39B 0.9900 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Ru1 P2 95.51(2) . . . yes
P1 Ru1 O1 91.44(3) . . . yes
P1 Ru1 O2 88.77(3) . . . yes
P1 Ru1 N1 171.64(4) . . . yes
P1 Ru1 C31 100.24(4) . . . yes
P2 Ru1 O1 109.94(3) . . . yes
P2 Ru1 O2 168.32(3) . . . yes
P2 Ru1 N1 92.80(3) . . . yes
P2 Ru1 C31 86.48(4) . . . yes
O1 Ru1 O2 58.97(4) . . . yes
O1 Ru1 N1 86.57(4) . . . yes
O1 Ru1 C31 158.95(5) . . . yes
O2 Ru1 N1 83.25(4) . . . yes
O2 Ru1 C31 103.49(5) . . . yes
N1 Ru1 C31 79.34(5) . . . yes
Ru1 P1 C3 117.15(5) . . . yes
Ru1 P1 C9 112.67(5) . . . yes
Ru1 P1 C15 121.65(5) . . . yes
C3 P1 C9 99.19(6) . . . yes
C3 P1 C15 103.09(6) . . . yes
C9 P1 C15 99.53(6) . . . yes
Ru1 P2 C18 122.38(4) . . . yes
Ru1 P2 C19 117.21(5) . . . yes
Ru1 P2 C25 111.95(4) . . . yes
C18 P2 C19 102.99(6) . . . yes
C18 P2 C25 98.19(6) . . . yes
C19 P2 C25 100.52(6) . . . yes
Ru1 O1 C1 89.69(8) . . . yes
Ru1 O2 C1 90.81(8) . . . yes
C37 O3 C38 105.89(11) . . . yes
Ru1 N1 C37 113.65(9) . . . yes
Ru1 N1 C39 137.41(9) . . . yes
C37 N1 C39 108.77(11) . . . yes
O1 C1 O2 120.40(12) . . . yes
O1 C1 C2 119.95(12) . . . yes
O2 C1 C2 119.66(12) . . . yes
P1 C3 C4 118.35(10) . . . yes
P1 C3 C8 122.76(10) . . . yes
C4 C3 C8 118.88(12) . . . no
C3 C4 C5 120.25(13) . . . no
C4 C5 C6 120.50(14) . . . no
C5 C6 C7 119.49(14) . . . no
C6 C7 C8 120.43(14) . . . no
C3 C8 C7 120.42(13) . . . no
P1 C9 C10 119.97(10) . . . yes
P1 C9 C14 121.73(10) . . . yes
C10 C9 C14 118.27(12) . . . no
C9 C10 C11 120.88(14) . . . no
C10 C11 C12 120.34(14) . . . no
C11 C12 C13 119.49(14) . . . no
C12 C13 C14 120.39(13) . . . no
C9 C14 C13 120.58(12) . . . no
P1 C15 C16 116.09(9) . . . yes
C15 C16 C17 115.08(11) . . . no
C16 C17 C18 116.74(11) . . . no
P2 C18 C17 118.95(9) . . . yes
P2 C19 C20 119.59(10) . . . yes
P2 C19 C24 121.27(10) . . . yes
C20 C19 C24 119.00(12) . . . no
C19 C20 C21 120.11(13) . . . no
C20 C21 C22 120.08(14) . . . no
C21 C22 C23 120.37(14) . . . no
C22 C23 C24 119.46(14) . . . no
C19 C24 C23 120.97(13) . . . no
P2 C25 C26 121.96(10) . . . yes
P2 C25 C30 119.34(10) . . . yes
C26 C25 C30 118.57(12) . . . no
C25 C26 C27 120.58(13) . . . no
C26 C27 C28 120.09(14) . . . no
C27 C28 C29 119.81(14) . . . no
C28 C29 C30 120.37(13) . . . no
C25 C30 C29 120.58(13) . . . no
Ru1 C31 C32 132.86(11) . . . yes
Ru1 C31 C36 113.35(9) . . . yes
C32 C31 C36 113.77(12) . . . no
C31 C32 C33 122.64(13) . . . no
C32 C33 C34 121.17(13) . . . no
C33 C34 C35 118.92(14) . . . no
C34 C35 C36 119.12(13) . . . no
C31 C36 C35 124.36(13) . . . no
C31 C36 C37 113.53(12) . . . no
C35 C36 C37 122.03(13) . . . no
O3 C37 N1 117.49(12) . . . yes
O3 C37 C36 122.89(12) . . . yes
N1 C37 C36 119.59(13) . . . yes
O3 C38 C39 105.06(12) . . . yes
N1 C39 C38 102.69(11) . . . yes
C1 C2 H2A 109.00 . . . no
C1 C2 H2B 109.00 . . . no
C1 C2 H2C 109.00 . . . no
H2A C2 H2B 109.00 . . . no
H2A C2 H2C 109.00 . . . no
H2B C2 H2C 109.00 . . . no
C3 C4 H4 120.00 . . . no
C5 C4 H4 120.00 . . . no
C4 C5 H5 120.00 . . . no
C6 C5 H5 120.00 . . . no
C5 C6 H6 120.00 . . . no
C7 C6 H6 120.00 . . . no
C6 C7 H7 120.00 . . . no
C8 C7 H7 120.00 . . . no
C3 C8 H8 120.00 . . . no
C7 C8 H8 120.00 . . . no
C9 C10 H10 120.00 . . . no
C11 C10 H10 120.00 . . . no
C10 C11 H11 120.00 . . . no
C12 C11 H11 120.00 . . . no
C11 C12 H12 120.00 . . . no
C13 C12 H12 120.00 . . . no
C12 C13 H13 120.00 . . . no
C14 C13 H13 120.00 . . . no
C9 C14 H14 120.00 . . . no
C13 C14 H14 120.00 . . . no
P1 C15 H15A 108.00 . . . no
P1 C15 H15B 108.00 . . . no
C16 C15 H15A 108.00 . . . no
C16 C15 H15B 108.00 . . . no
H15A C15 H15B 107.00 . . . no
C15 C16 H16A 108.00 . . . no
C15 C16 H16B 109.00 . . . no
C17 C16 H16A 109.00 . . . no
C17 C16 H16B 109.00 . . . no
H16A C16 H16B 108.00 . . . no
C16 C17 H17A 108.00 . . . no
C16 C17 H17B 108.00 . . . no
C18 C17 H17A 108.00 . . . no
C18 C17 H17B 108.00 . . . no
H17A C17 H17B 107.00 . . . no
P2 C18 H18A 108.00 . . . no
P2 C18 H18B 108.00 . . . no
C17 C18 H18A 108.00 . . . no
C17 C18 H18B 108.00 . . . no
H18A C18 H18B 107.00 . . . no
C19 C20 H20 120.00 . . . no
C21 C20 H20 120.00 . . . no
C20 C21 H21 120.00 . . . no
C22 C21 H21 120.00 . . . no
C21 C22 H22 120.00 . . . no
C23 C22 H22 120.00 . . . no
C22 C23 H23 120.00 . . . no
C24 C23 H23 120.00 . . . no
C19 C24 H24 120.00 . . . no
C23 C24 H24 120.00 . . . no
C25 C26 H26 120.00 . . . no
C27 C26 H26 120.00 . . . no
C26 C27 H27 120.00 . . . no
C28 C27 H27 120.00 . . . no
C27 C28 H28 120.00 . . . no
C29 C28 H28 120.00 . . . no
C28 C29 H29 120.00 . . . no
C30 C29 H29 120.00 . . . no
C25 C30 H30 120.00 . . . no
C29 C30 H30 120.00 . . . no
C31 C32 H32 119.00 . . . no
C33 C32 H32 119.00 . . . no
C32 C33 H33 119.00 . . . no
C34 C33 H33 119.00 . . . no
C33 C34 H34 121.00 . . . no
C35 C34 H34 121.00 . . . no
C34 C35 H35 120.00 . . . no
C36 C35 H35 120.00 . . . no
O3 C38 H38A 111.00 . . . no
O3 C38 H38B 111.00 . . . no
C39 C38 H38A 111.00 . . . no
C39 C38 H38B 111.00 . . . no
H38A C38 H38B 109.00 . . . no
N1 C39 H39A 111.00 . . . no
N1 C39 H39B 111.00 . . . no
C38 C39 H39A 111.00 . . . no
C38 C39 H39B 111.00 . . . no
H39A C39 H39B 109.00 . . . no

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
P2 Ru1 P1 C3 121.31(5) . . . . no
P2 Ru1 P1 C9 -124.57(5) . . . . no
P2 Ru1 P1 C15 -6.65(5) . . . . no
O1 Ru1 P1 C3 -128.50(6) . . . . no
O1 Ru1 P1 C9 -14.38(5) . . . . no
O1 Ru1 P1 C15 103.54(6) . . . . no
O2 Ru1 P1 C3 -69.59(6) . . . . no
O2 Ru1 P1 C9 44.54(5) . . . . no
O2 Ru1 P1 C15 162.45(6) . . . . no
C31 Ru1 P1 C3 33.90(7) . . . . no
C31 Ru1 P1 C9 148.02(6) . . . . no
C31 Ru1 P1 C15 -94.06(7) . . . . no
P1 Ru1 P2 C18 -49.47(6) . . . . no
P1 Ru1 P2 C19 79.22(5) . . . . no
P1 Ru1 P2 C25 -165.41(5) . . . . no
O1 Ru1 P2 C18 -143.01(6) . . . . no
O1 Ru1 P2 C19 -14.32(6) . . . . no
O1 Ru1 P2 C25 101.05(5) . . . . no
N1 Ru1 P2 C18 129.62(6) . . . . no
N1 Ru1 P2 C19 -101.69(6) . . . . no
N1 Ru1 P2 C25 13.68(5) . . . . no
C31 Ru1 P2 C18 50.49(7) . . . . no
C31 Ru1 P2 C19 179.18(6) . . . . no
C31 Ru1 P2 C25 -65.45(6) . . . . no
P1 Ru1 O1 C1 89.79(8) . . . . no
P2 Ru1 O1 C1 -173.82(8) . . . . no
O2 Ru1 O1 C1 2.09(8) . . . . no
N1 Ru1 O1 C1 -82.09(8) . . . . no
C31 Ru1 O1 C1 -34.28(17) . . . . no
P1 Ru1 O2 C1 -94.50(8) . . . . no
O1 Ru1 O2 C1 -2.08(8) . . . . no
N1 Ru1 O2 C1 87.98(8) . . . . no
C31 Ru1 O2 C1 165.27(9) . . . . no
P2 Ru1 N1 C37 -92.10(9) . . . . no
P2 Ru1 N1 C39 93.50(13) . . . . no
O1 Ru1 N1 C37 158.07(10) . . . . no
O1 Ru1 N1 C39 -16.33(13) . . . . no
O2 Ru1 N1 C37 98.93(10) . . . . no
O2 Ru1 N1 C39 -75.47(13) . . . . no
C31 Ru1 N1 C37 -6.22(10) . . . . no
C31 Ru1 N1 C39 179.38(14) . . . . no
P1 Ru1 C31 C32 12.83(14) . . . . no
P1 Ru1 C31 C36 -165.09(9) . . . . no
P2 Ru1 C31 C32 -82.14(13) . . . . no
P2 Ru1 C31 C36 99.94(10) . . . . no
O1 Ru1 C31 C32 135.54(14) . . . . no
O1 Ru1 C31 C36 -42.39(19) . . . . no
O2 Ru1 C31 C32 104.03(13) . . . . no
O2 Ru1 C31 C36 -73.90(10) . . . . no
N1 Ru1 C31 C32 -175.66(14) . . . . no
N1 Ru1 C31 C36 6.42(9) . . . . no
Ru1 P1 C3 C4 23.52(12) . . . . no
Ru1 P1 C3 C8 -157.07(10) . . . . no
C9 P1 C3 C4 -97.93(11) . . . . no
C9 P1 C3 C8 81.48(12) . . . . no
C15 P1 C3 C4 159.96(11) . . . . no
C15 P1 C3 C8 -20.63(13) . . . . no
Ru1 P1 C9 C10 -83.80(12) . . . . no
Ru1 P1 C9 C14 94.35(12) . . . . no
C3 P1 C9 C10 40.85(13) . . . . no
C3 P1 C9 C14 -141.00(12) . . . . no
C15 P1 C9 C10 145.90(12) . . . . no
C15 P1 C9 C14 -35.95(13) . . . . no
Ru1 P1 C15 C16 70.08(11) . . . . no
C3 P1 C15 C16 -63.85(11) . . . . no
C9 P1 C15 C16 -165.69(10) . . . . no
Ru1 P2 C18 C17 80.67(11) . . . . no
C19 P2 C18 C17 -53.90(11) . . . . no
C25 P2 C18 C17 -156.76(10) . . . . no
Ru1 P2 C19 C20 1.33(12) . . . . no
Ru1 P2 C19 C24 177.06(9) . . . . no
C18 P2 C19 C20 138.77(11) . . . . no
C18 P2 C19 C24 -45.51(12) . . . . no
C25 P2 C19 C20 -120.19(11) . . . . no
C25 P2 C19 C24 55.53(12) . . . . no
Ru1 P2 C25 C26 -92.35(11) . . . . no
Ru1 P2 C25 C30 83.48(11) . . . . no
C18 P2 C25 C26 137.76(12) . . . . no
C18 P2 C25 C30 -46.41(12) . . . . no
C19 P2 C25 C26 32.83(13) . . . . no
C19 P2 C25 C30 -151.34(11) . . . . no
Ru1 O1 C1 O2 -3.63(13) . . . . no
Ru1 O1 C1 C2 176.10(12) . . . . no
Ru1 O2 C1 O1 3.68(14) . . . . no
Ru1 O2 C1 C2 -176.06(12) . . . . no
C38 O3 C37 N1 -1.17(17) . . . . no
C38 O3 C37 C36 176.83(13) . . . . no
C37 O3 C38 C39 2.71(15) . . . . no
Ru1 N1 C37 O3 -177.06(9) . . . . no
Ru1 N1 C37 C36 4.87(16) . . . . no
C39 N1 C37 O3 -1.06(17) . . . . no
C39 N1 C37 C36 -179.13(12) . . . . no
Ru1 N1 C39 C38 177.22(11) . . . . no
C37 N1 C39 C38 2.64(15) . . . . no
P1 C3 C4 C5 -179.14(11) . . . . no
C8 C3 C4 C5 1.4(2) . . . . no
P1 C3 C8 C7 179.15(11) . . . . no
C4 C3 C8 C7 -1.4(2) . . . . no
C3 C4 C5 C6 0.0(2) . . . . no
C4 C5 C6 C7 -1.4(2) . . . . no
C5 C6 C7 C8 1.4(2) . . . . no
C6 C7 C8 C3 0.0(2) . . . . no
P1 C9 C10 C11 179.02(12) . . . . no
C14 C9 C10 C11 0.8(2) . . . . no
P1 C9 C14 C13 179.37(11) . . . . no
C10 C9 C14 C13 -2.5(2) . . . . no
C9 C10 C11 C12 1.5(2) . . . . no
C10 C11 C12 C13 -2.1(2) . . . . no
C11 C12 C13 C14 0.4(2) . . . . no
C12 C13 C14 C9 1.9(2) . . . . no
P1 C15 C16 C17 -96.81(13) . . . . no
C15 C16 C17 C18 78.68(15) . . . . no
C16 C17 C18 P2 -69.81(14) . . . . no
P2 C19 C20 C21 175.29(11) . . . . no
C24 C19 C20 C21 -0.5(2) . . . . no
P2 C19 C24 C23 -175.58(11) . . . . no
C20 C19 C24 C23 0.2(2) . . . . no
C19 C20 C21 C22 0.2(2) . . . . no
C20 C21 C22 C23 0.5(2) . . . . no
C21 C22 C23 C24 -0.8(2) . . . . no
C22 C23 C24 C19 0.5(2) . . . . no
P2 C25 C26 C27 176.08(12) . . . . no
C30 C25 C26 C27 0.2(2) . . . . no
P2 C25 C30 C29 -175.69(11) . . . . no
C26 C25 C30 C29 0.3(2) . . . . no
C25 C26 C27 C28 -0.7(2) . . . . no
C26 C27 C28 C29 0.6(2) . . . . no
C27 C28 C29 C30 -0.1(2) . . . . no
C28 C29 C30 C25 -0.4(2) . . . . no
Ru1 C31 C32 C33 -176.71(11) . . . . no
C36 C31 C32 C33 1.21(19) . . . . no
Ru1 C31 C36 C35 177.29(11) . . . . no
Ru1 C31 C36 C37 -5.96(15) . . . . no
C32 C31 C36 C35 -1.04(19) . . . . no
C32 C31 C36 C37 175.70(12) . . . . no
C31 C32 C33 C34 -0.8(2) . . . . no
C32 C33 C34 C35 0.0(2) . . . . no
C33 C34 C35 C36 0.2(2) . . . . no
C34 C35 C36 C31 0.4(2) . . . . no
C34 C35 C36 C37 -176.09(13) . . . . no
C31 C36 C37 O3 -177.31(12) . . . . no
C31 C36 C37 N1 0.64(18) . . . . no
C35 C36 C37 O3 -0.5(2) . . . . no
C35 C36 C37 N1 177.48(13) . . . . no
O3 C38 C39 N1 -3.19(15) . . . . no

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
C20 H20 O1 0.9500 2.3000 3.1987(17) 158.00 . yes

# Loop Mechanism for Extra Tables(s)

#loop_
#_publ_manuscript_incl_extra_item
#'_geom_extra_tableA_col_1'
#'_geom_extra_tableA_col_2'
#'_geom_extra_tableA_col_3'
#'_geom_extra_table_head_A'
#'_geom_table_footnote_A'
#'_geom_extra_tableB_col_1'
#'_geom_extra_tableB_col_2'
#'_geom_extra_tableB_col_3'
#'_geom_extra_table_head_B'
#'_geom_table_footnote_B'


#
#loop_
#_geom_extra_tableA_col_1
#_geom_extra_tableA_col_2
#_geom_extra_tableA_col_3
# ? ? ?


#
#loop_
#_geom_extra_tableB_col_1
#_geom_extra_tableB_col_2
#_geom_extra_tableB_col_3
# ? ? ?


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;

####################################################################### 
# 
# 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_mo_barwa35_0m
_database_code_depnum_ccdc_archive 'CCDC 2253560'
loop_
_audit_author_name
_audit_author_address
'Alexandra Heidecker'
;Technical University of Munich
Germany
;
_audit_update_record             
;
2023-04-03 deposited with the CCDC.	2023-08-16 downloaded from the CCDC.
;

#===============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H38 N2 O2 P2 Ru'
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C39 H38 N2 O2 P2 Ru'
_chemical_formula_iupac          ?
_chemical_formula_weight         729.72
_chemical_compound_source        'see text'

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#===============================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_Int_Tables_number      14

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z

_cell_length_a                   9.845(2)
_cell_length_b                   17.644(4)
_cell_length_c                   19.132(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.757(7)
_cell_angle_gamma                90
_cell_volume                     3323.0(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    100
_cell_measurement_reflns_used    9935
_cell_measurement_theta_min      2.3086
_cell_measurement_theta_max      25.3180
_cell_special_details            
;
;

_exptl_crystal_description       rectangle
_exptl_crystal_colour            green

_exptl_crystal_size_max          0.105
_exptl_crystal_size_mid          0.089
_exptl_crystal_size_min          0.081
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             1504
_exptl_absorpt_coefficient_mu    0.606
_exptl_crystal_density_meas_temp ?

# Permitted for _exptl_absorpt_correction_type :
# analytical     'analytical from crystal shape'
#                Example: de Meulenaer&Tompa: ABST
# cylinder       'cylindrical'
# gaussian       'Gaussian from crystal shape'
#                Example: PLATON/ABSG
# integration    'integration from crystal shape'
# multi-scan     'symmetry-related measurements'
#                Example: SADABS, MULABS
# none           'no absorption corr. applied'
# numerical      'numerical from crystal shape'
# psi-scan       'psi-scan corrections'
#                Example: PLATON/ABSP
# refdelf        'refined from delta-F'
#                Example: SHELXA,
# sphere         'spherical'
#                Example: PLATON/ABSS
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2, Bruker, 2016'
_exptl_absorpt_correction_T_min  0.6261
_exptl_absorpt_correction_T_max  0.7452

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             A. A. Heidecker
scanspeed                           10 s per frame
dx                                  40 mm
1673 frames measured in 8 data sets
phi-scans with delta_phi         = 0.5
omega-scans with delta_omega     = 0.5
shutterless mode
;
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'IMS microsource'
_diffrn_radiation_monochromator  'Helios optic'

_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker D8 Venture '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_detector                 ' Bruker Photon II CPAD '
_diffrn_detector_area_resol_mean 7.5

# number of measured reflections (redundant set)
_diffrn_reflns_number            58152
_diffrn_reflns_av_R_equivalents  0.0920
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.13
_diffrn_reflns_theta_max         25.36
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             6080
# number of observed reflections (> n sig(I))
_reflns_number_gt                5164
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'APEX 4 Control Software (Bruker, 2021)'
_computing_cell_refinement       'SAINT (Bruker, 2019)'
_computing_data_reduction        'SAINT (Bruker, 2019)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  
'SHELXL (Sheldrick, 2018), SHELXLE (Huebschle, 2011)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2004)'

#===============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
;
 Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs etc. and is not
 relevant to the choice of reflections for refinement.
 R-factors based on F² are statistically about twice
 as large as those based on F, and R-factors based on
 ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'W=1/[Σ²(FO²)+(0.0400P)²+7.1188P] WHERE P=(FO²+2FC²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom


# Permitted for _refine_ls_hydrogen_treatment :
# refall            - refined all H-atom parameters
# refxyz            - refined H-atom coordinates only
# refU              - refined H-atom U only
# noref             - no refinement of H-atom parameters
# constr            - H-atom parameters constrained
# hetero            - H-atom parameters constrained for H on C,
#                     all H-atom parameters refined for H on
#                     heteroatoms
# heteroxyz         - H-atom parameters constrained for H on C,
#                     refined H-atom coordinates only for H
#                     on heteroatoms
# heteroU           - H-atom parameters constrained for H on C,
#                     refined H-atom U's only for H on
#                     heteroatoms
# heteronoref       - H-atom parameters constrained for H on C,
#                     no refinement of H-atom parameters for
#                     H on heteroatoms
# hetero-mixed      - H-atom parameters constrained for H on C
#                     and some heteroatoms, all H-atom
#                     parameters refined for H on remaining
#                     heteroatoms.
# heteroxyz-mixed   - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     coordinates only for H on remaining
#                     heteroatoms.
# heteroU-mixed     - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     U's only for H on remaining heteroatoms
# heteronoref-mixed - H-atom parameters constrained for H on C
#                     and some heteroatoms, no refinement of
#                     H-atom parameters for H on remaining
#                     heteroatoms
# mixed   - some constrained, some independent
# undef   - H-atom parameters not defined
_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         6080
_refine_ls_number_parameters     416
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0402
_refine_ls_wR_factor_ref         0.1008
_refine_ls_wR_factor_gt          0.0942
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.125
_refine_diff_density_min         -0.687
_refine_diff_density_rms         0.094

#===============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru Uani 0.39464(3) 0.30098(2) 0.45375(2) 1.000 0.0158(1) d . . .
P1 P Uani 0.35047(9) 0.27390(5) 0.34199(5) 1.000 0.0169(2) d . . .
P2 P Uani 0.47714(9) 0.18442(5) 0.48242(5) 1.000 0.0174(2) d . . .
O1 O Uani 0.2106(2) 0.28196(13) 0.51972(12) 1.000 0.0213(7) d . . .
O2 O Uani 0.3961(2) 0.33006(13) 0.56735(12) 1.000 0.0202(7) d . . .
N1 N Uani 0.4219(3) 0.46248(16) 0.42417(15) 1.000 0.0202(9) d . . .
N2 N Uani 0.3243(3) 0.41176(16) 0.44217(15) 1.000 0.0215(9) d . . .
C1 C Uani 0.2716(4) 0.31042(19) 0.57174(19) 1.000 0.0217(11) d . . .
C2 C Uani 0.1981(4) 0.3208(2) 0.6395(2) 1.000 0.0303(12) d . . .
C3 C Uani 0.5663(4) 0.35294(19) 0.41714(18) 1.000 0.0199(10) d . . .
C4 C Uani 0.6950(4) 0.3254(2) 0.39937(19) 1.000 0.0237(11) d . . .
C5 C Uani 0.8005(4) 0.3719(2) 0.3779(2) 1.000 0.0280(12) d . . .
C6 C Uani 0.7816(4) 0.4493(2) 0.3720(2) 1.000 0.0310(12) d . . .
C7 C Uani 0.6552(4) 0.4803(2) 0.38750(19) 1.000 0.0276(11) d . . .
C8 C Uani 0.5526(4) 0.4325(2) 0.40921(18) 1.000 0.0214(11) d . . .
C9 C Uani 0.3693(4) 0.5332(2) 0.4212(2) 1.000 0.0276(11) d . . .
C10 C Uani 0.2349(4) 0.5284(2) 0.4382(2) 1.000 0.0310(11) d . . .
C11 C Uani 0.2109(4) 0.4514(2) 0.4506(2) 1.000 0.0245(11) d . . .
C12 C Uani 0.3219(4) 0.35920(19) 0.28906(17) 1.000 0.0184(10) d . . .
C13 C Uani 0.4321(4) 0.39608(19) 0.25875(18) 1.000 0.0218(11) d . . .
C14 C Uani 0.4132(4) 0.4633(2) 0.2218(2) 1.000 0.0269(11) d . . .
C15 C Uani 0.2858(4) 0.4933(2) 0.2136(2) 1.000 0.0314(11) d . . .
C16 C Uani 0.1753(4) 0.4577(2) 0.2433(2) 1.000 0.0334(14) d . . .
C17 C Uani 0.1943(4) 0.3909(2) 0.2811(2) 1.000 0.0271(11) d . . .
C18 C Uani 0.1926(3) 0.22145(19) 0.32332(18) 1.000 0.0189(10) d . . .
C19 C Uani 0.1093(4) 0.1994(2) 0.37809(19) 1.000 0.0235(11) d . . .
C20 C Uani -0.0140(4) 0.1640(2) 0.3642(2) 1.000 0.0276(12) d . . .
C21 C Uani -0.0549(4) 0.1500(2) 0.2964(2) 1.000 0.0265(11) d . . .
C22 C Uani 0.0271(4) 0.1711(2) 0.2413(2) 1.000 0.0266(11) d . . .
C23 C Uani 0.1502(4) 0.2067(2) 0.25491(19) 1.000 0.0225(11) d . . .
C24 C Uani 0.4758(4) 0.22631(19) 0.28576(18) 1.000 0.0203(10) d . . .
C25 C Uani 0.4926(4) 0.14050(19) 0.29081(19) 1.000 0.0230(11) d . . .
C26 C Uani 0.5608(4) 0.1097(2) 0.35683(19) 1.000 0.0227(11) d . . .
C27 C Uani 0.4673(4) 0.10469(19) 0.42096(18) 1.000 0.0203(10) d . . .
C28 C Uani 0.6522(4) 0.1791(2) 0.51637(18) 1.000 0.0205(10) d . . .
C29 C Uani 0.7280(4) 0.1125(2) 0.5177(2) 1.000 0.0271(11) d . . .
C30 C Uani 0.8578(4) 0.1110(2) 0.5452(2) 1.000 0.0317(12) d . . .
C31 C Uani 0.9158(4) 0.1760(2) 0.5730(2) 1.000 0.0327(12) d . . .
C32 C Uani 0.8411(4) 0.2424(2) 0.5735(2) 1.000 0.0331(12) d . . .
C33 C Uani 0.7106(4) 0.2444(2) 0.54537(19) 1.000 0.0249(11) d . . .
C34 C Uani 0.3892(3) 0.14210(19) 0.55758(18) 1.000 0.0191(10) d . . .
C35 C Uani 0.4302(4) 0.1594(2) 0.62574(19) 1.000 0.0263(12) d . . .
C36 C Uani 0.3640(4) 0.1291(2) 0.6828(2) 1.000 0.0292(11) d . . .
C37 C Uani 0.2579(4) 0.0792(2) 0.6731(2) 1.000 0.0265(11) d . . .
C38 C Uani 0.2150(4) 0.0613(2) 0.6055(2) 1.000 0.0270(11) d . . .
C39 C Uani 0.2790(4) 0.0931(2) 0.54844(19) 1.000 0.0224(11) d . . .
H2A H Uiso 0.10171 0.33061 0.62978 1.000 0.0460 c RU . .
H2B H Uiso 0.23742 0.36376 0.66514 1.000 0.0460 c RU . .
H2C H Uiso 0.20720 0.27470 0.66780 1.000 0.0460 c RU . .
H4 H Uiso 0.71077 0.27236 0.40211 1.000 0.0280 c RU . .
H5 H Uiso 0.88623 0.35040 0.36729 1.000 0.0340 c RU . .
H6 H Uiso 0.85390 0.48105 0.35752 1.000 0.0370 c RU . .
H7 H Uiso 0.63984 0.53324 0.38323 1.000 0.0330 c RU . .
H9 H Uiso 0.41703 0.57818 0.40955 1.000 0.0330 c RU . .
H10 H Uiso 0.17135 0.56878 0.44096 1.000 0.0370 c RU . .
H11 H Uiso 0.12582 0.43042 0.46326 1.000 0.0290 c RU . .
H13 H Uiso 0.52058 0.37509 0.26341 1.000 0.0260 c RU . .
H14 H Uiso 0.48906 0.48840 0.20215 1.000 0.0320 c RU . .
H15 H Uiso 0.27319 0.53868 0.18755 1.000 0.0380 c RU . .
H16 H Uiso 0.08696 0.47867 0.23795 1.000 0.0400 c RU . .
H17 H Uiso 0.11836 0.36675 0.30168 1.000 0.0320 c RU . .
H19 H Uiso 0.13698 0.20877 0.42506 1.000 0.0280 c RU . .
H20 H Uiso -0.07042 0.14926 0.40177 1.000 0.0330 c RU . .
H21 H Uiso -0.13949 0.12584 0.28728 1.000 0.0320 c RU . .
H22 H Uiso -0.00097 0.16124 0.19444 1.000 0.0320 c RU . .
H23 H Uiso 0.20630 0.22119 0.21716 1.000 0.0270 c RU . .
H24A H Uiso 0.45187 0.23857 0.23662 1.000 0.0240 c RU . .
H24B H Uiso 0.56553 0.24947 0.29571 1.000 0.0240 c RU . .
H25A H Uiso 0.40146 0.11713 0.28649 1.000 0.0280 c RU . .
H25B H Uiso 0.54589 0.12345 0.25020 1.000 0.0280 c RU . .
H26A H Uiso 0.63923 0.14253 0.36892 1.000 0.0270 c RU . .
H26B H Uiso 0.59658 0.05845 0.34678 1.000 0.0270 c RU . .
H27A H Uiso 0.48953 0.05759 0.44680 1.000 0.0240 c RU . .
H27B H Uiso 0.37222 0.10019 0.40393 1.000 0.0240 c RU . .
H29 H Uiso 0.68932 0.06727 0.49934 1.000 0.0320 c RU . .
H30 H Uiso 0.90806 0.06498 0.54511 1.000 0.0380 c RU . .
H31 H Uiso 1.00575 0.17504 0.59160 1.000 0.0390 c RU . .
H32 H Uiso 0.87960 0.28709 0.59315 1.000 0.0390 c RU . .
H33 H Uiso 0.66044 0.29039 0.54583 1.000 0.0300 c RU . .
H35 H Uiso 0.50493 0.19255 0.63323 1.000 0.0320 c RU . .
H36 H Uiso 0.39201 0.14284 0.72881 1.000 0.0350 c RU . .
H37 H Uiso 0.21430 0.05721 0.71217 1.000 0.0320 c RU . .
H38 H Uiso 0.14148 0.02714 0.59841 1.000 0.0320 c RU . .
H39 H Uiso 0.24744 0.08139 0.50255 1.000 0.0270 c RU . .


#===============================================================================

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 P1 2.2282(11) . . yes
Ru1 P2 2.2756(11) . . yes
Ru1 O1 2.247(2) . . yes
Ru1 O2 2.233(2) . . yes
Ru1 N2 2.085(3) . . yes
Ru1 C3 2.054(4) . . yes
P1 C12 1.834(3) . . yes
P1 C18 1.840(3) . . yes
P1 C24 1.849(4) . . yes
P2 C27 1.835(4) . . yes
P2 C28 1.836(4) . . yes
P2 C34 1.846(3) . . yes
O1 C1 1.260(4) . . yes
O2 C1 1.278(4) . . yes
N1 N2 1.361(4) . . yes
N1 C8 1.424(5) . . yes
N1 C9 1.352(5) . . yes
N2 C11 1.329(5) . . yes
C1 C2 1.504(5) . . no
C3 C4 1.403(5) . . no
C3 C8 1.418(5) . . no
C4 C5 1.390(5) . . no
C5 C6 1.383(5) . . no
C6 C7 1.395(5) . . no
C7 C8 1.384(5) . . no
C9 C10 1.369(6) . . no
C10 C11 1.400(5) . . no
C12 C13 1.398(5) . . no
C12 C17 1.382(5) . . no
C13 C14 1.392(5) . . no
C14 C15 1.369(5) . . no
C15 C16 1.385(5) . . no
C16 C17 1.394(5) . . no
C18 C19 1.395(5) . . no
C18 C23 1.393(5) . . no
C19 C20 1.388(5) . . no
C20 C21 1.376(5) . . no
C21 C22 1.387(5) . . no
C22 C23 1.387(5) . . no
C24 C25 1.526(5) . . no
C25 C26 1.523(5) . . no
C26 C27 1.546(5) . . no
C28 C29 1.392(5) . . no
C28 C33 1.399(5) . . no
C29 C30 1.376(6) . . no
C30 C31 1.384(5) . . no
C31 C32 1.383(5) . . no
C32 C33 1.387(6) . . no
C34 C35 1.394(5) . . no
C34 C39 1.397(5) . . no
C35 C36 1.386(5) . . no
C36 C37 1.377(5) . . no
C37 C38 1.392(5) . . no
C38 C39 1.386(5) . . no
C2 H2A 0.9800 . . no
C2 H2B 0.9800 . . no
C2 H2C 0.9800 . . no
C4 H4 0.9500 . . no
C5 H5 0.9500 . . no
C6 H6 0.9500 . . no
C7 H7 0.9500 . . no
C9 H9 0.9500 . . no
C10 H10 0.9500 . . no
C11 H11 0.9500 . . no
C13 H13 0.9500 . . no
C14 H14 0.9500 . . no
C15 H15 0.9500 . . no
C16 H16 0.9500 . . no
C17 H17 0.9500 . . no
C19 H19 0.9500 . . no
C20 H20 0.9500 . . no
C21 H21 0.9500 . . no
C22 H22 0.9500 . . no
C23 H23 0.9500 . . no
C24 H24A 0.9900 . . no
C24 H24B 0.9900 . . no
C25 H25A 0.9900 . . no
C25 H25B 0.9900 . . no
C26 H26A 0.9900 . . no
C26 H26B 0.9900 . . no
C27 H27A 0.9900 . . no
C27 H27B 0.9900 . . no
C29 H29 0.9500 . . no
C30 H30 0.9500 . . no
C31 H31 0.9500 . . no
C32 H32 0.9500 . . no
C33 H33 0.9500 . . no
C35 H35 0.9500 . . no
C36 H36 0.9500 . . no
C37 H37 0.9500 . . no
C38 H38 0.9500 . . no
C39 H39 0.9500 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Ru1 P2 95.86(4) . . . yes
P1 Ru1 O1 111.00(6) . . . yes
P1 Ru1 O2 169.10(6) . . . yes
P1 Ru1 N2 92.22(8) . . . yes
P1 Ru1 C3 85.38(10) . . . yes
P2 Ru1 O1 91.00(6) . . . yes
P2 Ru1 O2 88.59(6) . . . yes
P2 Ru1 N2 171.92(8) . . . yes
P2 Ru1 C3 101.12(10) . . . yes
O1 Ru1 O2 58.83(8) . . . yes
O1 Ru1 N2 86.02(10) . . . yes
O1 Ru1 C3 158.66(11) . . . yes
O2 Ru1 N2 83.45(10) . . . yes
O2 Ru1 C3 103.57(11) . . . yes
N2 Ru1 C3 79.57(13) . . . yes
Ru1 P1 C12 112.37(11) . . . yes
Ru1 P1 C18 116.60(12) . . . yes
Ru1 P1 C24 122.16(12) . . . yes
C12 P1 C18 100.52(16) . . . yes
C12 P1 C24 98.63(16) . . . yes
C18 P1 C24 103.13(16) . . . yes
Ru1 P2 C27 121.51(12) . . . yes
Ru1 P2 C28 117.51(12) . . . yes
Ru1 P2 C34 112.57(11) . . . yes
C27 P2 C28 103.23(17) . . . yes
C27 P2 C34 99.65(16) . . . yes
C28 P2 C34 98.71(15) . . . yes
Ru1 O1 C1 90.3(2) . . . yes
Ru1 O2 C1 90.5(2) . . . yes
N2 N1 C8 116.7(3) . . . yes
N2 N1 C9 110.3(3) . . . yes
C8 N1 C9 132.9(3) . . . yes
Ru1 N2 N1 114.1(2) . . . yes
Ru1 N2 C11 139.4(2) . . . yes
N1 N2 C11 106.4(3) . . . yes
O1 C1 O2 120.3(3) . . . yes
O1 C1 C2 120.0(3) . . . yes
O2 C1 C2 119.8(3) . . . yes
Ru1 C3 C4 132.7(3) . . . yes
Ru1 C3 C8 113.6(3) . . . yes
C4 C3 C8 113.7(3) . . . no
C3 C4 C5 123.2(3) . . . no
C4 C5 C6 120.5(4) . . . no
C5 C6 C7 119.3(3) . . . no
C6 C7 C8 118.8(3) . . . no
N1 C8 C3 115.5(3) . . . yes
N1 C8 C7 119.9(3) . . . yes
C3 C8 C7 124.5(4) . . . no
N1 C9 C10 107.7(3) . . . yes
C9 C10 C11 105.4(3) . . . no
N2 C11 C10 110.3(3) . . . yes
P1 C12 C13 119.8(3) . . . yes
P1 C12 C17 121.7(3) . . . yes
C13 C12 C17 118.4(3) . . . no
C12 C13 C14 120.5(4) . . . no
C13 C14 C15 120.3(4) . . . no
C14 C15 C16 120.1(3) . . . no
C15 C16 C17 119.7(4) . . . no
C12 C17 C16 121.0(4) . . . no
P1 C18 C19 119.9(3) . . . yes
P1 C18 C23 121.2(3) . . . yes
C19 C18 C23 118.8(3) . . . no
C18 C19 C20 120.2(3) . . . no
C19 C20 C21 120.4(4) . . . no
C20 C21 C22 120.2(4) . . . no
C21 C22 C23 119.7(4) . . . no
C18 C23 C22 120.8(3) . . . no
P1 C24 C25 119.1(3) . . . yes
C24 C25 C26 116.9(3) . . . no
C25 C26 C27 114.7(3) . . . no
P2 C27 C26 116.0(2) . . . yes
P2 C28 C29 123.4(3) . . . yes
P2 C28 C33 118.5(3) . . . yes
C29 C28 C33 118.1(4) . . . no
C28 C29 C30 121.2(3) . . . no
C29 C30 C31 120.5(3) . . . no
C30 C31 C32 119.2(4) . . . no
C31 C32 C33 120.6(3) . . . no
C28 C33 C32 120.4(3) . . . no
P2 C34 C35 120.5(3) . . . yes
P2 C34 C39 121.6(3) . . . yes
C35 C34 C39 117.9(3) . . . no
C34 C35 C36 121.3(3) . . . no
C35 C36 C37 120.3(4) . . . no
C36 C37 C38 119.4(4) . . . no
C37 C38 C39 120.3(3) . . . no
C34 C39 C38 120.8(3) . . . no
C1 C2 H2A 109.00 . . . no
C1 C2 H2B 110.00 . . . no
C1 C2 H2C 109.00 . . . no
H2A C2 H2B 109.00 . . . no
H2A C2 H2C 109.00 . . . no
H2B C2 H2C 109.00 . . . no
C3 C4 H4 118.00 . . . no
C5 C4 H4 118.00 . . . no
C4 C5 H5 120.00 . . . no
C6 C5 H5 120.00 . . . no
C5 C6 H6 120.00 . . . no
C7 C6 H6 120.00 . . . no
C6 C7 H7 121.00 . . . no
C8 C7 H7 121.00 . . . no
N1 C9 H9 126.00 . . . no
C10 C9 H9 126.00 . . . no
C9 C10 H10 127.00 . . . no
C11 C10 H10 127.00 . . . no
N2 C11 H11 125.00 . . . no
C10 C11 H11 125.00 . . . no
C12 C13 H13 120.00 . . . no
C14 C13 H13 120.00 . . . no
C13 C14 H14 120.00 . . . no
C15 C14 H14 120.00 . . . no
C14 C15 H15 120.00 . . . no
C16 C15 H15 120.00 . . . no
C15 C16 H16 120.00 . . . no
C17 C16 H16 120.00 . . . no
C12 C17 H17 119.00 . . . no
C16 C17 H17 120.00 . . . no
C18 C19 H19 120.00 . . . no
C20 C19 H19 120.00 . . . no
C19 C20 H20 120.00 . . . no
C21 C20 H20 120.00 . . . no
C20 C21 H21 120.00 . . . no
C22 C21 H21 120.00 . . . no
C21 C22 H22 120.00 . . . no
C23 C22 H22 120.00 . . . no
C18 C23 H23 120.00 . . . no
C22 C23 H23 120.00 . . . no
P1 C24 H24A 108.00 . . . no
P1 C24 H24B 108.00 . . . no
C25 C24 H24A 108.00 . . . no
C25 C24 H24B 108.00 . . . no
H24A C24 H24B 107.00 . . . no
C24 C25 H25A 108.00 . . . no
C24 C25 H25B 108.00 . . . no
C26 C25 H25A 108.00 . . . no
C26 C25 H25B 108.00 . . . no
H25A C25 H25B 107.00 . . . no
C25 C26 H26A 109.00 . . . no
C25 C26 H26B 109.00 . . . no
C27 C26 H26A 109.00 . . . no
C27 C26 H26B 109.00 . . . no
H26A C26 H26B 108.00 . . . no
P2 C27 H27A 108.00 . . . no
P2 C27 H27B 108.00 . . . no
C26 C27 H27A 108.00 . . . no
C26 C27 H27B 108.00 . . . no
H27A C27 H27B 107.00 . . . no
C28 C29 H29 119.00 . . . no
C30 C29 H29 119.00 . . . no
C29 C30 H30 120.00 . . . no
C31 C30 H30 120.00 . . . no
C30 C31 H31 120.00 . . . no
C32 C31 H31 120.00 . . . no
C31 C32 H32 120.00 . . . no
C33 C32 H32 120.00 . . . no
C28 C33 H33 120.00 . . . no
C32 C33 H33 120.00 . . . no
C34 C35 H35 119.00 . . . no
C36 C35 H35 119.00 . . . no
C35 C36 H36 120.00 . . . no
C37 C36 H36 120.00 . . . no
C36 C37 H37 120.00 . . . no
C38 C37 H37 120.00 . . . no
C37 C38 H38 120.00 . . . no
C39 C38 H38 120.00 . . . no
C34 C39 H39 120.00 . . . no
C38 C39 H39 120.00 . . . no

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
P2 Ru1 P1 C12 -164.80(14) . . . . no
P2 Ru1 P1 C18 79.93(12) . . . . no
P2 Ru1 P1 C24 -48.03(14) . . . . no
O1 Ru1 P1 C12 101.86(15) . . . . no
O1 Ru1 P1 C18 -13.41(14) . . . . no
O1 Ru1 P1 C24 -141.36(15) . . . . no
N2 Ru1 P1 C12 15.28(16) . . . . no
N2 Ru1 P1 C18 -100.00(15) . . . . no
N2 Ru1 P1 C24 132.05(16) . . . . no
C3 Ru1 P1 C12 -64.06(17) . . . . no
C3 Ru1 P1 C18 -179.34(16) . . . . no
C3 Ru1 P1 C24 52.71(17) . . . . no
P1 Ru1 P2 C27 -7.65(15) . . . . no
P1 Ru1 P2 C28 120.80(13) . . . . no
P1 Ru1 P2 C34 -125.54(12) . . . . no
O1 Ru1 P2 C27 103.58(16) . . . . no
O1 Ru1 P2 C28 -127.97(14) . . . . no
O1 Ru1 P2 C34 -14.31(13) . . . . no
O2 Ru1 P2 C27 162.37(16) . . . . no
O2 Ru1 P2 C28 -69.18(14) . . . . no
O2 Ru1 P2 C34 44.48(13) . . . . no
C3 Ru1 P2 C27 -94.08(18) . . . . no
C3 Ru1 P2 C28 34.37(17) . . . . no
C3 Ru1 P2 C34 148.03(15) . . . . no
P1 Ru1 O1 C1 -173.06(18) . . . . no
P2 Ru1 O1 C1 90.28(19) . . . . no
O2 Ru1 O1 C1 2.53(18) . . . . no
N2 Ru1 O1 C1 -82.2(2) . . . . no
C3 Ru1 O1 C1 -34.8(4) . . . . no
P2 Ru1 O2 C1 -94.53(19) . . . . no
O1 Ru1 O2 C1 -2.50(18) . . . . no
N2 Ru1 O2 C1 86.8(2) . . . . no
C3 Ru1 O2 C1 164.4(2) . . . . no
P1 Ru1 N2 N1 -90.7(2) . . . . no
P1 Ru1 N2 C11 94.1(4) . . . . no
O1 Ru1 N2 N1 158.4(2) . . . . no
O1 Ru1 N2 C11 -16.8(4) . . . . no
O2 Ru1 N2 N1 99.3(2) . . . . no
O2 Ru1 N2 C11 -75.9(4) . . . . no
C3 Ru1 N2 N1 -5.9(2) . . . . no
C3 Ru1 N2 C11 179.0(4) . . . . no
P1 Ru1 C3 C4 -83.2(3) . . . . no
P1 Ru1 C3 C8 97.9(3) . . . . no
P2 Ru1 C3 C4 11.9(4) . . . . no
P2 Ru1 C3 C8 -167.1(2) . . . . no
O1 Ru1 C3 C4 135.4(3) . . . . no
O1 Ru1 C3 C8 -43.5(5) . . . . no
O2 Ru1 C3 C4 103.1(3) . . . . no
O2 Ru1 C3 C8 -75.8(3) . . . . no
N2 Ru1 C3 C4 -176.3(4) . . . . no
N2 Ru1 C3 C8 4.7(2) . . . . no
Ru1 P1 C12 C13 87.6(3) . . . . no
Ru1 P1 C12 C17 -88.9(3) . . . . no
C18 P1 C12 C13 -147.7(3) . . . . no
C18 P1 C12 C17 35.8(3) . . . . no
C24 P1 C12 C13 -42.5(3) . . . . no
C24 P1 C12 C17 141.0(3) . . . . no
Ru1 P1 C18 C19 -1.4(3) . . . . no
Ru1 P1 C18 C23 175.1(2) . . . . no
C12 P1 C18 C19 -123.1(3) . . . . no
C12 P1 C18 C23 53.3(3) . . . . no
C24 P1 C18 C19 135.4(3) . . . . no
C24 P1 C18 C23 -48.2(3) . . . . no
Ru1 P1 C24 C25 80.2(3) . . . . no
C12 P1 C24 C25 -156.5(3) . . . . no
C18 P1 C24 C25 -53.5(3) . . . . no
Ru1 P2 C27 C26 70.4(3) . . . . no
C28 P2 C27 C26 -64.1(3) . . . . no
C34 P2 C27 C26 -165.5(3) . . . . no
Ru1 P2 C28 C29 -161.6(3) . . . . no
Ru1 P2 C28 C33 21.5(3) . . . . no
C27 P2 C28 C29 -24.9(4) . . . . no
C27 P2 C28 C33 158.2(3) . . . . no
C34 P2 C28 C29 77.3(3) . . . . no
C34 P2 C28 C33 -99.7(3) . . . . no
Ru1 P2 C34 C35 -85.0(3) . . . . no
Ru1 P2 C34 C39 93.9(3) . . . . no
C27 P2 C34 C35 144.8(3) . . . . no
C27 P2 C34 C39 -36.2(3) . . . . no
C28 P2 C34 C35 39.7(3) . . . . no
C28 P2 C34 C39 -141.4(3) . . . . no
Ru1 O1 C1 O2 -4.4(3) . . . . no
Ru1 O1 C1 C2 176.1(3) . . . . no
Ru1 O2 C1 O1 4.4(3) . . . . no
Ru1 O2 C1 C2 -176.1(3) . . . . no
C8 N1 N2 Ru1 6.0(4) . . . . no
C8 N1 N2 C11 -177.3(3) . . . . no
C9 N1 N2 Ru1 -176.9(2) . . . . no
C9 N1 N2 C11 -0.2(4) . . . . no
N2 N1 C8 C3 -1.9(4) . . . . no
N2 N1 C8 C7 177.1(3) . . . . no
C9 N1 C8 C3 -178.2(4) . . . . no
C9 N1 C8 C7 0.8(6) . . . . no
N2 N1 C9 C10 0.5(4) . . . . no
C8 N1 C9 C10 177.0(4) . . . . no
Ru1 N2 C11 C10 175.3(3) . . . . no
N1 N2 C11 C10 -0.2(4) . . . . no
Ru1 C3 C4 C5 -177.2(3) . . . . no
C8 C3 C4 C5 1.7(5) . . . . no
Ru1 C3 C8 N1 -3.1(4) . . . . no
Ru1 C3 C8 C7 177.9(3) . . . . no
C4 C3 C8 N1 177.7(3) . . . . no
C4 C3 C8 C7 -1.3(5) . . . . no
C3 C4 C5 C6 -1.0(6) . . . . no
C4 C5 C6 C7 -0.3(6) . . . . no
C5 C6 C7 C8 0.8(6) . . . . no
C6 C7 C8 N1 -178.9(3) . . . . no
C6 C7 C8 C3 0.1(6) . . . . no
N1 C9 C10 C11 -0.6(4) . . . . no
C9 C10 C11 N2 0.5(4) . . . . no
P1 C12 C13 C14 -176.3(3) . . . . no
C17 C12 C13 C14 0.3(5) . . . . no
P1 C12 C17 C16 177.1(3) . . . . no
C13 C12 C17 C16 0.5(5) . . . . no
C12 C13 C14 C15 -1.3(5) . . . . no
C13 C14 C15 C16 1.3(6) . . . . no
C14 C15 C16 C17 -0.5(6) . . . . no
C15 C16 C17 C12 -0.5(6) . . . . no
P1 C18 C19 C20 176.0(3) . . . . no
C23 C18 C19 C20 -0.5(5) . . . . no
P1 C18 C23 C22 -176.1(3) . . . . no
C19 C18 C23 C22 0.3(5) . . . . no
C18 C19 C20 C21 0.3(5) . . . . no
C19 C20 C21 C22 0.1(6) . . . . no
C20 C21 C22 C23 -0.3(6) . . . . no
C21 C22 C23 C18 0.1(5) . . . . no
P1 C24 C25 C26 -71.3(4) . . . . no
C24 C25 C26 C27 79.5(4) . . . . no
C25 C26 C27 P2 -96.6(3) . . . . no
P2 C28 C29 C30 -178.5(3) . . . . no
C33 C28 C29 C30 -1.5(6) . . . . no
P2 C28 C33 C32 178.1(3) . . . . no
C29 C28 C33 C32 1.0(5) . . . . no
C28 C29 C30 C31 0.7(6) . . . . no
C29 C30 C31 C32 0.7(6) . . . . no
C30 C31 C32 C33 -1.2(6) . . . . no
C31 C32 C33 C28 0.4(6) . . . . no
P2 C34 C35 C36 179.0(3) . . . . no
C39 C34 C35 C36 0.0(5) . . . . no
P2 C34 C39 C38 179.4(3) . . . . no
C35 C34 C39 C38 -1.6(5) . . . . no
C34 C35 C36 C37 1.8(6) . . . . no
C35 C36 C37 C38 -2.0(6) . . . . no
C36 C37 C38 C39 0.4(6) . . . . no
C37 C38 C39 C34 1.5(6) . . . . no

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
C9 H9 O2 0.9500 2.4900 3.345(4) 150.00 3_666 yes
C19 H19 O1 0.9500 2.3300 3.223(4) 156.00 . yes

# Loop Mechanism for Extra Tables(s)

#loop_
#_publ_manuscript_incl_extra_item
#'_geom_extra_tableA_col_1'
#'_geom_extra_tableA_col_2'
#'_geom_extra_tableA_col_3'
#'_geom_extra_table_head_A'
#'_geom_table_footnote_A'
#'_geom_extra_tableB_col_1'
#'_geom_extra_tableB_col_2'
#'_geom_extra_tableB_col_3'
#'_geom_extra_table_head_B'
#'_geom_table_footnote_B'


#
#loop_
#_geom_extra_tableA_col_1
#_geom_extra_tableA_col_2
#_geom_extra_tableA_col_3
# ? ? ?


#
#loop_
#_geom_extra_tableB_col_1
#_geom_extra_tableB_col_2
#_geom_extra_tableB_col_3
# ? ? ?


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;

####################################################################### 
# 
# 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_mo_barwa34_0m
_database_code_depnum_ccdc_archive 'CCDC 2253559'
loop_
_audit_author_name
_audit_author_address
'Alexandra Heidecker'
;Technical University of Munich
Germany
;
_audit_update_record             
;
2023-04-03 deposited with the CCDC.	2023-08-16 downloaded from the CCDC.
;

#===============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C41 H39 N O2 P2 Ru'
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C41 H39 N O2 P2 Ru'
_chemical_formula_iupac          ?
_chemical_formula_weight         740.74
_chemical_compound_source        'see text'

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#===============================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_Int_Tables_number      14

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z

_cell_length_a                   9.8638(10)
_cell_length_b                   17.891(2)
_cell_length_c                   19.013(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.761(4)
_cell_angle_gamma                90
_cell_volume                     3355.0(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100
_cell_measurement_reflns_used    9222
_cell_measurement_theta_min      2.4263
_cell_measurement_theta_max      28.2731
_cell_special_details            
;
;

_exptl_crystal_description       fragment
_exptl_crystal_colour            orange

_exptl_crystal_size_max          0.222
_exptl_crystal_size_mid          0.164
_exptl_crystal_size_min          0.050
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             1528
_exptl_absorpt_coefficient_mu    0.601
_exptl_crystal_density_meas_temp ?

# Permitted for _exptl_absorpt_correction_type :
# analytical     'analytical from crystal shape'
#                Example: de Meulenaer&Tompa: ABST
# cylinder       'cylindrical'
# gaussian       'Gaussian from crystal shape'
#                Example: PLATON/ABSG
# integration    'integration from crystal shape'
# multi-scan     'symmetry-related measurements'
#                Example: SADABS, MULABS
# none           'no absorption corr. applied'
# numerical      'numerical from crystal shape'
# psi-scan       'psi-scan corrections'
#                Example: PLATON/ABSP
# refdelf        'refined from delta-F'
#                Example: SHELXA,
# sphere         'spherical'
#                Example: PLATON/ABSS
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2, Bruker, 2016'
_exptl_absorpt_correction_T_min  0.6692
_exptl_absorpt_correction_T_max  0.7043

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             A. A. Heidecker
scanspeed                           3 s per frame
dx                                  40 mm
2109 frames measured in 8 data sets
phi-scans with delta_phi         = 0.5
omega-scans with delta_omega     = 0.5
shutterless mode
;
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'IMS microsource'
_diffrn_radiation_monochromator  'Helios optic'

_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker D8 Venture '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_detector                 ' Bruker Photon II CPAD '
_diffrn_detector_area_resol_mean 7.5

# number of measured reflections (redundant set)
_diffrn_reflns_number            106782
_diffrn_reflns_av_R_equivalents  0.0769
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.28
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             7691
# number of observed reflections (> n sig(I))
_reflns_number_gt                6956
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'APEX 4 Control Software (Bruker, 2021)'
_computing_cell_refinement       'SAINT (Bruker, 2019)'
_computing_data_reduction        'SAINT (Bruker, 2019)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  
'SHELXL (Sheldrick, 2018), SHELXLE (Huebschle, 2011)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2004)'

#===============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
;
 Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs etc. and is not
 relevant to the choice of reflections for refinement.
 R-factors based on F² are statistically about twice
 as large as those based on F, and R-factors based on
 ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'W=1/[Σ²(FO²)+(0.0262P)²+3.6827P] WHERE P=(FO²+2FC²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom


# Permitted for _refine_ls_hydrogen_treatment :
# refall            - refined all H-atom parameters
# refxyz            - refined H-atom coordinates only
# refU              - refined H-atom U only
# noref             - no refinement of H-atom parameters
# constr            - H-atom parameters constrained
# hetero            - H-atom parameters constrained for H on C,
#                     all H-atom parameters refined for H on
#                     heteroatoms
# heteroxyz         - H-atom parameters constrained for H on C,
#                     refined H-atom coordinates only for H
#                     on heteroatoms
# heteroU           - H-atom parameters constrained for H on C,
#                     refined H-atom U's only for H on
#                     heteroatoms
# heteronoref       - H-atom parameters constrained for H on C,
#                     no refinement of H-atom parameters for
#                     H on heteroatoms
# hetero-mixed      - H-atom parameters constrained for H on C
#                     and some heteroatoms, all H-atom
#                     parameters refined for H on remaining
#                     heteroatoms.
# heteroxyz-mixed   - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     coordinates only for H on remaining
#                     heteroatoms.
# heteroU-mixed     - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     U's only for H on remaining heteroatoms
# heteronoref-mixed - H-atom parameters constrained for H on C
#                     and some heteroatoms, no refinement of
#                     H-atom parameters for H on remaining
#                     heteroatoms
# mixed   - some constrained, some independent
# undef   - H-atom parameters not defined
_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         7691
_refine_ls_number_parameters     425
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0273
_refine_ls_wR_factor_ref         0.0704
_refine_ls_wR_factor_gt          0.0676
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.449
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.069

#===============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru Uani 0.39411(2) 0.29604(2) 0.44958(2) 1.000 0.0128(1) d . . .
P1 P Uani 0.35003(5) 0.26887(3) 0.33716(2) 1.000 0.0140(1) d . . .
P2 P Uani 0.47607(5) 0.18075(3) 0.47878(2) 1.000 0.0146(1) d . . .
O1 O Uani 0.21140(13) 0.27568(8) 0.51728(7) 1.000 0.0182(4) d . . .
O2 O Uani 0.39463(13) 0.32653(8) 0.56299(7) 1.000 0.0183(4) d . . .
N1 N Uani 0.32093(16) 0.40565(9) 0.43662(8) 1.000 0.0170(4) d . . .
C1 C Uani 0.2721(2) 0.30572(11) 0.56844(10) 1.000 0.0189(5) d . . .
C2 C Uani 0.1989(2) 0.31800(14) 0.63608(11) 1.000 0.0308(7) d . . .
C3 C Uani 0.1909(2) 0.42660(11) 0.44443(10) 1.000 0.0213(5) d . . .
C4 C Uani 0.1504(2) 0.50026(12) 0.43884(11) 1.000 0.0267(6) d . . .
C5 C Uani 0.2481(2) 0.55419(12) 0.42653(12) 1.000 0.0310(7) d . . .
C6 C Uani 0.3810(2) 0.53317(11) 0.41838(11) 1.000 0.0258(6) d . . .
C7 C Uani 0.4159(2) 0.45745(10) 0.42243(9) 1.000 0.0176(5) d . . .
C8 C Uani 0.55144(19) 0.42651(11) 0.40948(9) 1.000 0.0175(5) d . . .
C9 C Uani 0.6598(2) 0.47224(12) 0.38996(11) 1.000 0.0241(6) d . . .
C10 C Uani 0.7835(2) 0.44138(13) 0.37310(11) 1.000 0.0272(6) d . . .
C11 C Uani 0.7994(2) 0.36389(13) 0.37626(11) 1.000 0.0258(6) d . . .
C12 C Uani 0.6916(2) 0.31851(12) 0.39597(10) 1.000 0.0208(5) d . . .
C13 C Uani 0.56425(18) 0.34729(10) 0.41425(9) 1.000 0.0161(5) d . . .
C14 C Uani 0.32326(19) 0.35322(10) 0.28377(9) 1.000 0.0172(5) d . . .
C15 C Uani 0.1948(2) 0.38455(12) 0.27433(11) 1.000 0.0245(6) d . . .
C16 C Uani 0.1777(2) 0.45160(12) 0.23869(13) 1.000 0.0307(7) d . . .
C17 C Uani 0.2896(2) 0.48875(12) 0.21228(11) 1.000 0.0274(6) d . . .
C18 C Uani 0.4165(2) 0.45871(11) 0.22132(11) 1.000 0.0238(6) d . . .
C19 C Uani 0.4341(2) 0.39130(11) 0.25649(10) 1.000 0.0195(5) d . . .
C20 C Uani 0.19237(19) 0.21747(10) 0.31864(10) 1.000 0.0165(5) d . . .
C21 C Uani 0.1495(2) 0.20260(11) 0.24948(10) 1.000 0.0205(5) d . . .
C22 C Uani 0.0267(2) 0.16723(12) 0.23614(11) 1.000 0.0243(6) d . . .
C23 C Uani -0.0555(2) 0.14652(12) 0.29201(11) 1.000 0.0241(6) d . . .
C24 C Uani -0.0138(2) 0.16046(12) 0.36033(11) 1.000 0.0260(6) d . . .
C25 C Uani 0.1099(2) 0.19601(11) 0.37387(10) 1.000 0.0207(6) d . . .
C26 C Uani 0.47368(19) 0.22103(11) 0.28022(10) 1.000 0.0181(5) d . . .
C27 C Uani 0.4890(2) 0.13618(11) 0.28564(10) 1.000 0.0193(5) d . . .
C28 C Uani 0.5560(2) 0.10581(11) 0.35265(10) 1.000 0.0196(5) d . . .
C29 C Uani 0.46323(19) 0.10168(10) 0.41725(10) 1.000 0.0179(5) d . . .
C30 C Uani 0.38890(19) 0.13993(10) 0.55500(10) 1.000 0.0170(5) d . . .
C31 C Uani 0.2796(2) 0.09159(11) 0.54711(10) 1.000 0.0198(5) d . . .
C32 C Uani 0.2161(2) 0.06137(11) 0.60528(11) 1.000 0.0223(6) d . . .
C33 C Uani 0.2588(2) 0.08094(12) 0.67269(11) 1.000 0.0249(6) d . . .
C34 C Uani 0.3644(2) 0.13061(13) 0.68124(11) 1.000 0.0282(6) d . . .
C35 C Uani 0.4306(2) 0.15930(13) 0.62302(11) 1.000 0.0254(6) d . . .
C36 C Uani 0.65141(19) 0.17359(11) 0.51211(10) 1.000 0.0171(5) d . . .
C37 C Uani 0.7240(2) 0.10687(11) 0.51246(11) 1.000 0.0227(6) d . . .
C38 C Uani 0.8546(2) 0.10352(12) 0.53963(12) 1.000 0.0274(6) d . . .
C39 C Uani 0.9150(2) 0.16773(13) 0.56766(12) 1.000 0.0283(6) d . . .
C40 C Uani 0.8419(2) 0.23377(13) 0.56868(12) 1.000 0.0299(7) d . . .
C41 C Uani 0.7118(2) 0.23699(11) 0.54119(11) 1.000 0.0235(6) d . . .
H2A H Uiso 0.23268 0.36373 0.65864 1.000 0.0460 c RU . .
H2B H Uiso 0.21476 0.27534 0.66745 1.000 0.0460 c RU . .
H2C H Uiso 0.10153 0.32297 0.62635 1.000 0.0460 c RU . .
H3 H Uiso 0.12487 0.38949 0.45411 1.000 0.0260 c RU . .
H4 H Uiso 0.05777 0.51365 0.44333 1.000 0.0320 c RU . .
H5 H Uiso 0.22330 0.60543 0.42373 1.000 0.0370 c RU . .
H6 H Uiso 0.44866 0.56978 0.41006 1.000 0.0310 c RU . .
H9 H Uiso 0.64818 0.52492 0.38831 1.000 0.0290 c RU . .
H10 H Uiso 0.85672 0.47244 0.35952 1.000 0.0330 c RU . .
H11 H Uiso 0.88414 0.34204 0.36492 1.000 0.0310 c RU . .
H12 H Uiso 0.70478 0.26592 0.39711 1.000 0.0250 c RU . .
H15 H Uiso 0.11786 0.35958 0.29258 1.000 0.0290 c RU . .
H16 H Uiso 0.08947 0.47208 0.23237 1.000 0.0370 c RU . .
H17 H Uiso 0.27831 0.53480 0.18803 1.000 0.0330 c RU . .
H18 H Uiso 0.49313 0.48423 0.20336 1.000 0.0290 c RU . .
H19 H Uiso 0.52254 0.37093 0.26202 1.000 0.0230 c RU . .
H21 H Uiso 0.20513 0.21688 0.21134 1.000 0.0250 c RU . .
H22 H Uiso -0.00133 0.15714 0.18910 1.000 0.0290 c RU . .
H23 H Uiso -0.14015 0.12284 0.28303 1.000 0.0290 c RU . .
H24 H Uiso -0.06944 0.14580 0.39832 1.000 0.0310 c RU . .
H25 H Uiso 0.13779 0.20559 0.42103 1.000 0.0250 c RU . .
H26A H Uiso 0.44941 0.23304 0.23081 1.000 0.0220 c RU . .
H26B H Uiso 0.56381 0.24344 0.28984 1.000 0.0220 c RU . .
H27A H Uiso 0.39769 0.11358 0.28110 1.000 0.0230 c RU . .
H27B H Uiso 0.54241 0.11890 0.24503 1.000 0.0230 c RU . .
H28A H Uiso 0.63490 0.13781 0.36466 1.000 0.0230 c RU . .
H28B H Uiso 0.59086 0.05503 0.34285 1.000 0.0230 c RU . .
H29A H Uiso 0.48454 0.05517 0.44336 1.000 0.0220 c RU . .
H29B H Uiso 0.36809 0.09794 0.40038 1.000 0.0220 c RU . .
H31 H Uiso 0.24774 0.07904 0.50123 1.000 0.0240 c RU . .
H32 H Uiso 0.14331 0.02717 0.59897 1.000 0.0270 c RU . .
H33 H Uiso 0.21552 0.06024 0.71256 1.000 0.0300 c RU . .
H34 H Uiso 0.39218 0.14537 0.72721 1.000 0.0340 c RU . .
H35 H Uiso 0.50491 0.19242 0.62963 1.000 0.0310 c RU . .
H37 H Uiso 0.68316 0.06295 0.49374 1.000 0.0270 c RU . .
H38 H Uiso 0.90307 0.05765 0.53923 1.000 0.0330 c RU . .
H39 H Uiso 1.00517 0.16611 0.58580 1.000 0.0340 c RU . .
H40 H Uiso 0.88180 0.27740 0.58854 1.000 0.0360 c RU . .
H41 H Uiso 0.66311 0.28279 0.54212 1.000 0.0280 c RU . .


#===============================================================================

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 P1 2.2292(6) . . yes
Ru1 P2 2.2813(7) . . yes
Ru1 O1 2.2581(14) . . yes
Ru1 O2 2.2241(14) . . yes
Ru1 N1 2.1030(17) . . yes
Ru1 C13 2.0343(18) . . yes
P1 C14 1.8359(18) . . yes
P1 C20 1.8367(19) . . yes
P1 C26 1.851(2) . . yes
P2 C29 1.8390(19) . . yes
P2 C30 1.8455(19) . . yes
P2 C36 1.839(2) . . yes
O1 C1 1.256(2) . . yes
O2 C1 1.270(2) . . yes
N1 C3 1.346(3) . . yes
N1 C7 1.348(2) . . yes
C1 C2 1.499(3) . . no
C3 C4 1.381(3) . . no
C4 C5 1.386(3) . . no
C5 C6 1.375(3) . . no
C6 C7 1.400(3) . . no
C7 C8 1.471(3) . . no
C8 C9 1.400(3) . . no
C8 C13 1.426(3) . . no
C9 C10 1.381(3) . . no
C10 C11 1.396(3) . . no
C11 C12 1.393(3) . . no
C12 C13 1.406(3) . . no
C14 C15 1.395(3) . . no
C14 C19 1.394(3) . . no
C15 C16 1.387(3) . . no
C16 C17 1.388(3) . . no
C17 C18 1.371(3) . . no
C18 C19 1.389(3) . . no
C20 C21 1.401(3) . . no
C20 C25 1.391(3) . . no
C21 C22 1.387(3) . . no
C22 C23 1.395(3) . . no
C23 C24 1.380(3) . . no
C24 C25 1.397(3) . . no
C26 C27 1.529(3) . . no
C27 C28 1.527(3) . . no
C28 C29 1.543(3) . . no
C30 C31 1.389(3) . . no
C30 C35 1.396(3) . . no
C31 C32 1.388(3) . . no
C32 C33 1.389(3) . . no
C33 C34 1.377(3) . . no
C34 C35 1.391(3) . . no
C36 C37 1.392(3) . . no
C36 C41 1.392(3) . . no
C37 C38 1.383(3) . . no
C38 C39 1.397(3) . . no
C39 C40 1.384(3) . . no
C40 C41 1.380(3) . . no
C2 H2A 0.9800 . . no
C2 H2B 0.9800 . . no
C2 H2C 0.9800 . . no
C3 H3 0.9500 . . no
C4 H4 0.9500 . . no
C5 H5 0.9500 . . no
C6 H6 0.9500 . . no
C9 H9 0.9500 . . no
C10 H10 0.9500 . . no
C11 H11 0.9500 . . no
C12 H12 0.9500 . . no
C15 H15 0.9500 . . no
C16 H16 0.9500 . . no
C17 H17 0.9500 . . no
C18 H18 0.9500 . . no
C19 H19 0.9500 . . no
C21 H21 0.9500 . . no
C22 H22 0.9500 . . no
C23 H23 0.9500 . . no
C24 H24 0.9500 . . no
C25 H25 0.9500 . . no
C26 H26A 0.9900 . . no
C26 H26B 0.9900 . . no
C27 H27A 0.9900 . . no
C27 H27B 0.9900 . . no
C28 H28A 0.9900 . . no
C28 H28B 0.9900 . . no
C29 H29A 0.9900 . . no
C29 H29B 0.9900 . . no
C31 H31 0.9500 . . no
C32 H32 0.9500 . . no
C33 H33 0.9500 . . no
C34 H34 0.9500 . . no
C35 H35 0.9500 . . no
C37 H37 0.9500 . . no
C38 H38 0.9500 . . no
C39 H39 0.9500 . . no
C40 H40 0.9500 . . no
C41 H41 0.9500 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Ru1 P2 95.75(2) . . . yes
P1 Ru1 O1 111.37(4) . . . yes
P1 Ru1 O2 168.81(4) . . . yes
P1 Ru1 N1 91.65(5) . . . yes
P1 Ru1 C13 86.15(5) . . . yes
P2 Ru1 O1 89.91(4) . . . yes
P2 Ru1 O2 89.40(4) . . . yes
P2 Ru1 N1 172.57(5) . . . yes
P2 Ru1 C13 101.34(5) . . . yes
O1 Ru1 O2 58.57(5) . . . yes
O1 Ru1 N1 86.67(6) . . . yes
O1 Ru1 C13 158.29(6) . . . yes
O2 Ru1 N1 83.18(6) . . . yes
O2 Ru1 C13 102.61(6) . . . yes
N1 Ru1 C13 79.89(7) . . . yes
Ru1 P1 C14 112.07(6) . . . yes
Ru1 P1 C20 116.54(6) . . . yes
Ru1 P1 C26 122.68(6) . . . yes
C14 P1 C20 100.97(8) . . . yes
C14 P1 C26 98.50(8) . . . yes
C20 P1 C26 102.66(9) . . . yes
Ru1 P2 C29 121.30(6) . . . yes
Ru1 P2 C30 112.43(6) . . . yes
Ru1 P2 C36 118.40(7) . . . yes
C29 P2 C30 99.57(9) . . . yes
C29 P2 C36 102.84(9) . . . yes
C30 P2 C36 98.50(9) . . . yes
Ru1 O1 C1 89.80(11) . . . yes
Ru1 O2 C1 90.99(11) . . . yes
Ru1 N1 C3 124.94(13) . . . yes
Ru1 N1 C7 115.23(12) . . . yes
C3 N1 C7 119.76(17) . . . yes
O1 C1 O2 120.43(17) . . . yes
O1 C1 C2 119.79(17) . . . yes
O2 C1 C2 119.77(17) . . . yes
N1 C3 C4 122.16(18) . . . yes
C3 C4 C5 118.45(18) . . . no
C4 C5 C6 119.67(19) . . . no
C5 C6 C7 119.53(18) . . . no
N1 C7 C6 120.37(18) . . . yes
N1 C7 C8 114.24(16) . . . yes
C6 C7 C8 125.35(17) . . . no
C7 C8 C9 121.55(18) . . . no
C7 C8 C13 116.33(16) . . . no
C9 C8 C13 122.04(17) . . . no
C8 C9 C10 120.5(2) . . . no
C9 C10 C11 119.08(19) . . . no
C10 C11 C12 120.30(19) . . . no
C11 C12 C13 122.74(19) . . . no
Ru1 C13 C8 113.35(13) . . . yes
Ru1 C13 C12 131.34(14) . . . yes
C8 C13 C12 115.29(17) . . . no
P1 C14 C15 121.68(14) . . . yes
P1 C14 C19 119.98(14) . . . yes
C15 C14 C19 118.12(17) . . . no
C14 C15 C16 120.98(18) . . . no
C15 C16 C17 119.92(19) . . . no
C16 C17 C18 119.7(2) . . . no
C17 C18 C19 120.59(19) . . . no
C14 C19 C18 120.66(18) . . . no
P1 C20 C21 121.27(14) . . . yes
P1 C20 C25 119.71(14) . . . yes
C21 C20 C25 118.93(17) . . . no
C20 C21 C22 120.67(18) . . . no
C21 C22 C23 119.80(19) . . . no
C22 C23 C24 119.99(19) . . . no
C23 C24 C25 120.30(19) . . . no
C20 C25 C24 120.32(18) . . . no
P1 C26 C27 119.01(13) . . . yes
C26 C27 C28 116.79(16) . . . no
C27 C28 C29 115.24(16) . . . no
P2 C29 C28 115.66(13) . . . yes
P2 C30 C31 122.06(14) . . . yes
P2 C30 C35 119.65(15) . . . yes
C31 C30 C35 118.27(18) . . . no
C30 C31 C32 120.96(18) . . . no
C31 C32 C33 120.18(18) . . . no
C32 C33 C34 119.43(19) . . . no
C33 C34 C35 120.4(2) . . . no
C30 C35 C34 120.68(19) . . . no
P2 C36 C37 122.88(15) . . . yes
P2 C36 C41 118.40(15) . . . yes
C37 C36 C41 118.65(18) . . . no
C36 C37 C38 121.03(19) . . . no
C37 C38 C39 119.83(19) . . . no
C38 C39 C40 119.19(19) . . . no
C39 C40 C41 120.8(2) . . . no
C36 C41 C40 120.47(19) . . . no
C1 C2 H2A 109.00 . . . no
C1 C2 H2B 109.00 . . . no
C1 C2 H2C 109.00 . . . no
H2A C2 H2B 109.00 . . . no
H2A C2 H2C 109.00 . . . no
H2B C2 H2C 109.00 . . . no
N1 C3 H3 119.00 . . . no
C4 C3 H3 119.00 . . . no
C3 C4 H4 121.00 . . . no
C5 C4 H4 121.00 . . . no
C4 C5 H5 120.00 . . . no
C6 C5 H5 120.00 . . . no
C5 C6 H6 120.00 . . . no
C7 C6 H6 120.00 . . . no
C8 C9 H9 120.00 . . . no
C10 C9 H9 120.00 . . . no
C9 C10 H10 120.00 . . . no
C11 C10 H10 120.00 . . . no
C10 C11 H11 120.00 . . . no
C12 C11 H11 120.00 . . . no
C11 C12 H12 119.00 . . . no
C13 C12 H12 119.00 . . . no
C14 C15 H15 120.00 . . . no
C16 C15 H15 120.00 . . . no
C15 C16 H16 120.00 . . . no
C17 C16 H16 120.00 . . . no
C16 C17 H17 120.00 . . . no
C18 C17 H17 120.00 . . . no
C17 C18 H18 120.00 . . . no
C19 C18 H18 120.00 . . . no
C14 C19 H19 120.00 . . . no
C18 C19 H19 120.00 . . . no
C20 C21 H21 120.00 . . . no
C22 C21 H21 120.00 . . . no
C21 C22 H22 120.00 . . . no
C23 C22 H22 120.00 . . . no
C22 C23 H23 120.00 . . . no
C24 C23 H23 120.00 . . . no
C23 C24 H24 120.00 . . . no
C25 C24 H24 120.00 . . . no
C20 C25 H25 120.00 . . . no
C24 C25 H25 120.00 . . . no
P1 C26 H26A 108.00 . . . no
P1 C26 H26B 108.00 . . . no
C27 C26 H26A 108.00 . . . no
C27 C26 H26B 108.00 . . . no
H26A C26 H26B 107.00 . . . no
C26 C27 H27A 108.00 . . . no
C26 C27 H27B 108.00 . . . no
C28 C27 H27A 108.00 . . . no
C28 C27 H27B 108.00 . . . no
H27A C27 H27B 107.00 . . . no
C27 C28 H28A 108.00 . . . no
C27 C28 H28B 108.00 . . . no
C29 C28 H28A 108.00 . . . no
C29 C28 H28B 108.00 . . . no
H28A C28 H28B 107.00 . . . no
P2 C29 H29A 108.00 . . . no
P2 C29 H29B 108.00 . . . no
C28 C29 H29A 108.00 . . . no
C28 C29 H29B 108.00 . . . no
H29A C29 H29B 107.00 . . . no
C30 C31 H31 120.00 . . . no
C32 C31 H31 119.00 . . . no
C31 C32 H32 120.00 . . . no
C33 C32 H32 120.00 . . . no
C32 C33 H33 120.00 . . . no
C34 C33 H33 120.00 . . . no
C33 C34 H34 120.00 . . . no
C35 C34 H34 120.00 . . . no
C30 C35 H35 120.00 . . . no
C34 C35 H35 120.00 . . . no
C36 C37 H37 119.00 . . . no
C38 C37 H37 119.00 . . . no
C37 C38 H38 120.00 . . . no
C39 C38 H38 120.00 . . . no
C38 C39 H39 120.00 . . . no
C40 C39 H39 120.00 . . . no
C39 C40 H40 120.00 . . . no
C41 C40 H40 120.00 . . . no
C36 C41 H41 120.00 . . . no
C40 C41 H41 120.00 . . . no

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
P2 Ru1 P1 C14 -164.39(7) . . . . no
P2 Ru1 P1 C20 80.01(7) . . . . no
P2 Ru1 P1 C26 -47.68(8) . . . . no
O1 Ru1 P1 C14 103.46(8) . . . . no
O1 Ru1 P1 C20 -12.14(8) . . . . no
O1 Ru1 P1 C26 -139.84(9) . . . . no
N1 Ru1 P1 C14 16.39(8) . . . . no
N1 Ru1 P1 C20 -99.21(8) . . . . no
N1 Ru1 P1 C26 133.10(9) . . . . no
C13 Ru1 P1 C14 -63.36(8) . . . . no
C13 Ru1 P1 C20 -178.96(9) . . . . no
C13 Ru1 P1 C26 53.35(9) . . . . no
P1 Ru1 P2 C29 -8.58(8) . . . . no
P1 Ru1 P2 C30 -126.07(7) . . . . no
P1 Ru1 P2 C36 120.05(7) . . . . no
O1 Ru1 P2 C29 102.89(8) . . . . no
O1 Ru1 P2 C30 -14.59(8) . . . . no
O1 Ru1 P2 C36 -128.48(8) . . . . no
O2 Ru1 P2 C29 161.46(8) . . . . no
O2 Ru1 P2 C30 43.98(7) . . . . no
O2 Ru1 P2 C36 -69.91(8) . . . . no
C13 Ru1 P2 C29 -95.80(9) . . . . no
C13 Ru1 P2 C30 146.72(8) . . . . no
C13 Ru1 P2 C36 32.83(9) . . . . no
P1 Ru1 O1 C1 -171.88(10) . . . . no
P2 Ru1 O1 C1 91.99(11) . . . . no
O2 Ru1 O1 C1 2.63(11) . . . . no
N1 Ru1 O1 C1 -81.41(12) . . . . no
C13 Ru1 O1 C1 -29.9(2) . . . . no
P2 Ru1 O2 C1 -92.86(11) . . . . no
O1 Ru1 O2 C1 -2.60(11) . . . . no
N1 Ru1 O2 C1 87.66(12) . . . . no
C13 Ru1 O2 C1 165.66(12) . . . . no
P1 Ru1 N1 C3 88.33(15) . . . . no
P1 Ru1 N1 C7 -94.63(12) . . . . no
O1 Ru1 N1 C3 -22.99(15) . . . . no
O1 Ru1 N1 C7 154.05(13) . . . . no
O2 Ru1 N1 C3 -81.72(15) . . . . no
O2 Ru1 N1 C7 95.33(13) . . . . no
C13 Ru1 N1 C3 174.12(16) . . . . no
C13 Ru1 N1 C7 -8.83(13) . . . . no
P1 Ru1 C13 C8 100.46(12) . . . . no
P1 Ru1 C13 C12 -81.63(17) . . . . no
P2 Ru1 C13 C8 -164.44(12) . . . . no
P2 Ru1 C13 C12 13.48(18) . . . . no
O1 Ru1 C13 C8 -44.5(2) . . . . no
O1 Ru1 C13 C12 133.43(18) . . . . no
O2 Ru1 C13 C8 -72.49(13) . . . . no
O2 Ru1 C13 C12 105.42(17) . . . . no
N1 Ru1 C13 C8 8.10(12) . . . . no
N1 Ru1 C13 C12 -173.99(18) . . . . no
Ru1 P1 C14 C15 -90.27(16) . . . . no
Ru1 P1 C14 C19 84.17(15) . . . . no
C20 P1 C14 C15 34.47(17) . . . . no
C20 P1 C14 C19 -151.09(15) . . . . no
C26 P1 C14 C15 139.22(16) . . . . no
C26 P1 C14 C19 -46.34(16) . . . . no
Ru1 P1 C20 C21 174.99(13) . . . . no
Ru1 P1 C20 C25 -1.71(18) . . . . no
C14 P1 C20 C21 53.34(17) . . . . no
C14 P1 C20 C25 -123.35(16) . . . . no
C26 P1 C20 C21 -48.07(17) . . . . no
C26 P1 C20 C25 135.24(16) . . . . no
Ru1 P1 C26 C27 80.00(15) . . . . no
C14 P1 C26 C27 -156.83(15) . . . . no
C20 P1 C26 C27 -53.48(16) . . . . no
Ru1 P2 C29 C28 71.06(15) . . . . no
C30 P2 C29 C28 -165.20(14) . . . . no
C36 P2 C29 C28 -64.12(15) . . . . no
Ru1 P2 C30 C31 94.55(16) . . . . no
Ru1 P2 C30 C35 -83.66(16) . . . . no
C29 P2 C30 C31 -35.21(18) . . . . no
C29 P2 C30 C35 146.58(16) . . . . no
C36 P2 C30 C31 -139.87(16) . . . . no
C36 P2 C30 C35 41.92(18) . . . . no
Ru1 P2 C36 C37 -161.11(14) . . . . no
Ru1 P2 C36 C41 21.92(18) . . . . no
C29 P2 C36 C37 -24.31(19) . . . . no
C29 P2 C36 C41 158.72(16) . . . . no
C30 P2 C36 C37 77.60(18) . . . . no
C30 P2 C36 C41 -99.37(17) . . . . no
Ru1 O1 C1 O2 -4.56(19) . . . . no
Ru1 O1 C1 C2 174.64(17) . . . . no
Ru1 O2 C1 O1 4.63(19) . . . . no
Ru1 O2 C1 C2 -174.57(17) . . . . no
Ru1 N1 C3 C4 176.49(15) . . . . no
C7 N1 C3 C4 -0.4(3) . . . . no
Ru1 N1 C7 C6 -174.81(14) . . . . no
Ru1 N1 C7 C8 7.53(19) . . . . no
C3 N1 C7 C6 2.4(3) . . . . no
C3 N1 C7 C8 -175.26(16) . . . . no
N1 C3 C4 C5 -1.7(3) . . . . no
C3 C4 C5 C6 1.7(3) . . . . no
C4 C5 C6 C7 0.2(3) . . . . no
C5 C6 C7 N1 -2.3(3) . . . . no
C5 C6 C7 C8 175.10(19) . . . . no
N1 C7 C8 C9 176.21(17) . . . . no
N1 C7 C8 C13 -0.6(2) . . . . no
C6 C7 C8 C9 -1.3(3) . . . . no
C6 C7 C8 C13 -178.09(18) . . . . no
C7 C8 C9 C10 -175.26(18) . . . . no
C13 C8 C9 C10 1.3(3) . . . . no
C7 C8 C13 Ru1 -6.8(2) . . . . no
C7 C8 C13 C12 174.93(16) . . . . no
C9 C8 C13 Ru1 176.43(15) . . . . no
C9 C8 C13 C12 -1.8(3) . . . . no
C8 C9 C10 C11 -0.5(3) . . . . no
C9 C10 C11 C12 0.2(3) . . . . no
C10 C11 C12 C13 -0.8(3) . . . . no
C11 C12 C13 Ru1 -176.29(15) . . . . no
C11 C12 C13 C8 1.6(3) . . . . no
P1 C14 C15 C16 174.68(17) . . . . no
C19 C14 C15 C16 0.1(3) . . . . no
P1 C14 C19 C18 -174.28(15) . . . . no
C15 C14 C19 C18 0.4(3) . . . . no
C14 C15 C16 C17 -0.5(3) . . . . no
C15 C16 C17 C18 0.3(3) . . . . no
C16 C17 C18 C19 0.2(3) . . . . no
C17 C18 C19 C14 -0.5(3) . . . . no
P1 C20 C21 C22 -176.56(15) . . . . no
C25 C20 C21 C22 0.2(3) . . . . no
P1 C20 C25 C24 176.55(15) . . . . no
C21 C20 C25 C24 -0.2(3) . . . . no
C20 C21 C22 C23 0.3(3) . . . . no
C21 C22 C23 C24 -0.8(3) . . . . no
C22 C23 C24 C25 0.7(3) . . . . no
C23 C24 C25 C20 -0.2(3) . . . . no
P1 C26 C27 C28 -70.5(2) . . . . no
C26 C27 C28 C29 79.3(2) . . . . no
C27 C28 C29 P2 -96.89(17) . . . . no
P2 C30 C31 C32 179.72(15) . . . . no
C35 C30 C31 C32 -2.0(3) . . . . no
P2 C30 C35 C34 178.49(16) . . . . no
C31 C30 C35 C34 0.2(3) . . . . no
C30 C31 C32 C33 1.9(3) . . . . no
C31 C32 C33 C34 0.1(3) . . . . no
C32 C33 C34 C35 -1.9(3) . . . . no
C33 C34 C35 C30 1.8(3) . . . . no
P2 C36 C37 C38 -178.37(16) . . . . no
C41 C36 C37 C38 -1.4(3) . . . . no
P2 C36 C41 C40 178.18(16) . . . . no
C37 C36 C41 C40 1.1(3) . . . . no
C36 C37 C38 C39 0.4(3) . . . . no
C37 C38 C39 C40 0.9(3) . . . . no
C38 C39 C40 C41 -1.3(3) . . . . no
C39 C40 C41 C36 0.3(3) . . . . no

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
C3 H3 O1 0.9500 2.5100 3.040(2) 115.00 . yes
C6 H6 O2 0.9500 2.4600 3.362(2) 158.00 3_666 yes
C25 H25 O1 0.9500 2.3300 3.224(2) 157.00 . yes

# Loop Mechanism for Extra Tables(s)

#loop_
#_publ_manuscript_incl_extra_item
#'_geom_extra_tableA_col_1'
#'_geom_extra_tableA_col_2'
#'_geom_extra_tableA_col_3'
#'_geom_extra_table_head_A'
#'_geom_table_footnote_A'
#'_geom_extra_tableB_col_1'
#'_geom_extra_tableB_col_2'
#'_geom_extra_tableB_col_3'
#'_geom_extra_table_head_B'
#'_geom_table_footnote_B'


#
#loop_
#_geom_extra_tableA_col_1
#_geom_extra_tableA_col_2
#_geom_extra_tableA_col_3
# ? ? ?


#
#loop_
#_geom_extra_tableB_col_1
#_geom_extra_tableB_col_2
#_geom_extra_tableB_col_3
# ? ? ?


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;

####################################################################### 
# 
# 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_mo_barwa37_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2253561'
loop_
_audit_author_name
_audit_author_address
'Alexandra Heidecker'
;Technical University of Munich
Germany
;
_audit_update_record             
;
2023-04-03 deposited with the CCDC.	2023-08-16 downloaded from the CCDC.
;

#===============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C43 H39 N O2 P2 Ru'
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C43 H39 N O2 P2 Ru'
_chemical_formula_iupac          ?
_chemical_formula_weight         764.76
_chemical_compound_source        'see text'

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#===============================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_Int_Tables_number      15

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,1/2-z
3 -x,-y,-z
4 x,-y,1/2+z
5 1/2+x,1/2+y,z
6 1/2-x,1/2+y,1/2-z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,1/2+z

_cell_length_a                   29.656(5)
_cell_length_b                   9.7750(17)
_cell_length_c                   25.141(4)
_cell_angle_alpha                90
_cell_angle_beta                 106.902(5)
_cell_angle_gamma                90
_cell_volume                     6973(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    100
_cell_measurement_reflns_used    4925
_cell_measurement_theta_min      2.4345
_cell_measurement_theta_max      26.1767
_cell_special_details            
;
;

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow-orange

_exptl_crystal_size_max          0.398
_exptl_crystal_size_mid          0.132
_exptl_crystal_size_min          0.030
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             3152
_exptl_absorpt_coefficient_mu    0.581
_exptl_crystal_density_meas_temp ?

# Permitted for _exptl_absorpt_correction_type :
# analytical     'analytical from crystal shape'
#                Example: de Meulenaer&Tompa: ABST
# cylinder       'cylindrical'
# gaussian       'Gaussian from crystal shape'
#                Example: PLATON/ABSG
# integration    'integration from crystal shape'
# multi-scan     'symmetry-related measurements'
#                Example: SADABS, MULABS
# none           'no absorption corr. applied'
# numerical      'numerical from crystal shape'
# psi-scan       'psi-scan corrections'
#                Example: PLATON/ABSP
# refdelf        'refined from delta-F'
#                Example: SHELXA,
# sphere         'spherical'
#                Example: PLATON/ABSS
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2, Bruker, 2016'
_exptl_absorpt_correction_T_min  0.6179
_exptl_absorpt_correction_T_max  0.7457

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             A. A. Heidecker
scanspeed                           8 s per frame
dx                                  40 mm
3689 frames measured in 12 data sets
phi-scans with delta_phi         = 0.5
omega-scans with delta_omega     = 0.5
shutterless mode
;
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'IMS microsource'
_diffrn_radiation_monochromator  'Helios optic'

_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker D8 Venture '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_detector                 ' Bruker Photon II CPAD '
_diffrn_detector_area_resol_mean 7.5

# number of measured reflections (redundant set)
_diffrn_reflns_number            188606
_diffrn_reflns_av_R_equivalents  0.0966
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.88
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             8003
# number of observed reflections (> n sig(I))
_reflns_number_gt                7248
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'APEX 4 Control Software (Bruker, 2021)'
_computing_cell_refinement       'SAINT (Bruker, 2019)'
_computing_data_reduction        'SAINT (Bruker, 2019)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  
'SHELXL (Sheldrick, 2018), SHELXLE (Huebschle, 2011)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2004)'

#===============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
;
 Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs etc. and is not
 relevant to the choice of reflections for refinement.
 R-factors based on F² are statistically about twice
 as large as those based on F, and R-factors based on
 ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'W=1/[Σ²(FO²)+39.9662P] WHERE P=(FO²+2FC²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed


# Permitted for _refine_ls_hydrogen_treatment :
# refall            - refined all H-atom parameters
# refxyz            - refined H-atom coordinates only
# refU              - refined H-atom U only
# noref             - no refinement of H-atom parameters
# constr            - H-atom parameters constrained
# hetero            - H-atom parameters constrained for H on C,
#                     all H-atom parameters refined for H on
#                     heteroatoms
# heteroxyz         - H-atom parameters constrained for H on C,
#                     refined H-atom coordinates only for H
#                     on heteroatoms
# heteroU           - H-atom parameters constrained for H on C,
#                     refined H-atom U's only for H on
#                     heteroatoms
# heteronoref       - H-atom parameters constrained for H on C,
#                     no refinement of H-atom parameters for
#                     H on heteroatoms
# hetero-mixed      - H-atom parameters constrained for H on C
#                     and some heteroatoms, all H-atom
#                     parameters refined for H on remaining
#                     heteroatoms.
# heteroxyz-mixed   - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     coordinates only for H on remaining
#                     heteroatoms.
# heteroU-mixed     - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     U's only for H on remaining heteroatoms
# heteronoref-mixed - H-atom parameters constrained for H on C
#                     and some heteroatoms, no refinement of
#                     H-atom parameters for H on remaining
#                     heteroatoms
# mixed   - some constrained, some independent
# undef   - H-atom parameters not defined
_refine_ls_hydrogen_treatment    mixed

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         8003
_refine_ls_number_parameters     587
_refine_ls_number_restraints     277
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0501
_refine_ls_wR_factor_ref         0.0955
_refine_ls_wR_factor_gt          0.0926
_refine_ls_goodness_of_fit_ref   1.214
_refine_ls_restrained_S_all      1.217
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.436
_refine_diff_density_min         -1.068
_refine_diff_density_rms         0.087

#===============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru01 Ru Uani 0.35528(2) 0.62696(3) 0.32257(2) 1.000 0.0214(1) d D . .
P1 P Uani 0.41614(3) 0.68667(8) 0.39480(3) 1.000 0.0165(2) d . . .
P2A P Uani 0.39958(10) 0.5468(4) 0.27301(12) 0.491(6) 0.0154(5) d DUP A 1
P2B P Uani 0.39854(10) 0.5042(4) 0.27371(12) 0.509(6) 0.0161(5) d DUP A 2
O1 O Uani 0.29343(8) 0.6049(3) 0.24868(9) 1.000 0.0355(8) d . . .
O2 O Uani 0.33491(8) 0.7938(3) 0.25919(10) 1.000 0.0368(8) d . . .
N1 N Uani 0.30583(9) 0.7153(3) 0.35837(11) 1.000 0.0239(8) d . . .
C1 C Uani 0.29943(13) 0.7255(5) 0.23259(15) 1.000 0.0401(13) d . . .
C2 C Uani 0.26462(14) 0.7858(6) 0.18265(17) 1.000 0.0580(16) d . . .
C3 C Uani 0.28652(12) 0.8385(4) 0.34900(15) 1.000 0.0326(11) d . . .
C4 C Uani 0.25272(12) 0.8837(4) 0.37375(16) 1.000 0.0369(11) d . . .
C5 C Uani 0.23883(12) 0.7983(4) 0.40929(15) 1.000 0.0327(10) d . . .
C6 C Uani 0.25877(11) 0.6676(4) 0.42049(13) 1.000 0.0258(10) d . . .
C7 C Uani 0.29231(10) 0.6290(4) 0.39362(12) 1.000 0.0223(9) d . . .
C8 C Uani 0.24773(12) 0.5706(4) 0.45757(13) 1.000 0.0309(10) d . . .
C9 C Uani 0.26890(12) 0.4477(4) 0.46641(14) 1.000 0.0306(11) d . . .
C10 C Uani 0.30357(12) 0.4070(4) 0.43985(13) 1.000 0.0251(10) d . . .
C11 C Uani 0.31500(10) 0.4990(3) 0.40230(11) 1.000 0.0200(9) d . . .
C12 C Uani 0.32687(13) 0.2817(4) 0.44967(15) 1.000 0.0318(11) d . . .
C13 C Uani 0.35971(13) 0.2499(4) 0.42253(15) 1.000 0.0312(11) d . . .
C14 C Uani 0.37019(12) 0.3417(3) 0.38488(13) 1.000 0.0235(9) d . . .
C15 C Uani 0.34881(10) 0.4694(3) 0.37306(12) 1.000 0.0199(9) d . . .
C16 C Uani 0.39733(10) 0.7353(3) 0.45607(12) 1.000 0.0202(8) d . . .
C17 C Uani 0.38051(12) 0.8673(4) 0.45893(14) 1.000 0.0267(10) d . . .
C18 C Uani 0.36518(13) 0.9070(4) 0.50384(16) 1.000 0.0355(11) d . . .
C19 C Uani 0.36767(13) 0.8161(5) 0.54690(16) 1.000 0.0393(13) d . . .
C20 C Uani 0.38337(12) 0.6848(5) 0.54387(15) 1.000 0.0359(13) d . . .
C21 C Uani 0.39779(11) 0.6435(4) 0.49843(13) 1.000 0.0256(10) d . . .
C22 C Uani 0.44933(11) 0.8415(3) 0.38888(13) 1.000 0.0213(9) d . . .
C23 C Uani 0.48845(13) 0.8819(4) 0.43177(14) 1.000 0.0338(11) d . . .
C24 C Uani 0.51209(16) 1.0018(4) 0.42791(17) 1.000 0.0423(14) d . . .
C25 C Uani 0.49646(16) 1.0836(4) 0.38117(19) 1.000 0.0445(15) d . . .
C26 C Uani 0.45791(16) 1.0458(4) 0.33882(19) 1.000 0.0437(16) d . . .
C27 C Uani 0.43425(13) 0.9249(4) 0.34240(16) 1.000 0.0324(11) d . . .
C28 C Uani 0.46322(11) 0.5635(3) 0.42760(13) 1.000 0.0219(9) d . . .
C29 C Uani 0.50374(13) 0.5443(5) 0.40239(15) 1.000 0.0360(13) d . . .
C30A C Uani 0.4943(2) 0.5672(7) 0.3382(2) 0.491(6) 0.0196(19) d P A 1
C30B C Uani 0.4637(2) 0.5477(8) 0.2983(3) 0.509(6) 0.0225(19) d P A 2
C31A C Uani 0.4614(2) 0.4548(8) 0.3068(3) 0.491(6) 0.0187(19) d P A 1
C31B C Uani 0.4866(2) 0.4557(7) 0.3474(3) 0.509(6) 0.0254(19) d P A 2
C32A C Uani 0.3912(4) 0.6360(11) 0.2061(5) 0.491(6) 0.016(2) d UP A 1
C32B C Uani 0.4020(4) 0.6019(10) 0.2110(5) 0.509(6) 0.016(2) d UP A 2
C33A C Uani 0.4167(3) 0.7544(8) 0.2043(3) 0.491(6) 0.0211(17) d UP A 1
C33B C Uani 0.4323(3) 0.7097(8) 0.2132(3) 0.509(6) 0.0228(19) d UP A 2
C34A C Uani 0.4313(3) 0.7878(10) 0.1666(4) 0.491(6) 0.024(2) d UP A 1
C34B C Uani 0.4145(3) 0.8144(10) 0.1542(4) 0.509(6) 0.025(2) d UP A 2
C35A C Uani 0.3981(5) 0.766(2) 0.1165(7) 0.491(6) 0.025(3) d UP A 1
C35B C Uani 0.3861(5) 0.755(2) 0.1058(7) 0.509(6) 0.028(3) d UP A 2
C36A C Uani 0.3670(7) 0.661(2) 0.1116(10) 0.491(6) 0.029(3) d UP A 1
C36B C Uani 0.3590(7) 0.640(2) 0.1082(10) 0.509(6) 0.030(3) d UP A 2
C37A C Uani 0.3642(15) 0.568(3) 0.1585(17) 0.491(6) 0.025(3) d UP A 1
C37B C Uani 0.3665(15) 0.588(3) 0.1586(18) 0.509(6) 0.027(3) d UP A 2
C38A C Uani 0.3852(5) 0.3733(12) 0.2483(6) 0.491(6) 0.018(3) d UP A 1
C38B C Uani 0.3777(5) 0.3366(12) 0.2424(6) 0.509(6) 0.019(3) d UP A 2
C39A C Uani 0.4146(4) 0.2979(10) 0.2250(4) 0.491(6) 0.022(2) d UP A 1
C39B C Uani 0.4018(3) 0.2665(11) 0.2100(3) 0.509(6) 0.021(2) d UP A 2
C40A C Uani 0.4022(4) 0.1678(11) 0.2044(4) 0.491(6) 0.025(3) d UP A 1
C40B C Uani 0.3870(4) 0.1379(11) 0.1896(4) 0.509(6) 0.025(3) d UP A 2
C41A C Uani 0.3615(4) 0.1055(15) 0.2069(6) 0.491(6) 0.030(3) d UP A 1
C41B C Uani 0.3479(4) 0.0788(14) 0.2014(6) 0.509(6) 0.027(3) d UP A 2
C42A C Uani 0.3299(6) 0.1843(14) 0.2293(8) 0.491(6) 0.031(3) d UP A 1
C42B C Uani 0.3250(6) 0.1458(13) 0.2316(7) 0.509(6) 0.028(3) d UP A 2
C43A C Uani 0.3425(9) 0.311(2) 0.2479(10) 0.491(6) 0.025(3) d UP A 1
C43B C Uani 0.3387(9) 0.2795(19) 0.2531(9) 0.509(6) 0.023(3) d UP A 2
H2A H Uiso 0.27892 0.79271 0.15218 1.000 0.0870 c RU . .
H2B H Uiso 0.25545 0.87719 0.19178 1.000 0.0870 c RU . .
H2C H Uiso 0.23667 0.72712 0.17126 1.000 0.0870 c RU . .
H3 H Uiso 0.29605 0.89840 0.32452 1.000 0.0390 c RU . .
H4 H Uiso 0.23950 0.97262 0.36605 1.000 0.0450 c RU . .
H5 H Uiso 0.21575 0.82756 0.42627 1.000 0.0390 c RU . .
H8 H Uiso 0.22510 0.59352 0.47619 1.000 0.0370 c RU . .
H9 H Uiso 0.26063 0.38554 0.49110 1.000 0.0370 c RU . .
H12 H Uiso 0.32013 0.21831 0.47498 1.000 0.0380 c RU . .
H13 H Uiso 0.37556 0.16440 0.42942 1.000 0.0380 c RU . .
H14 H Uiso 0.39282 0.31568 0.36669 1.000 0.0280 c RU . .
H17 H Uiso 0.37951 0.93066 0.42996 1.000 0.0320 c RU . .
H18 H Uiso 0.35299 0.99642 0.50503 1.000 0.0430 c RU . .
H19 H Uiso 0.35856 0.84442 0.57843 1.000 0.0470 c RU . .
H20 H Uiso 0.38437 0.62192 0.57300 1.000 0.0430 c RU . .
H21 H Uiso 0.40800 0.55206 0.49635 1.000 0.0310 c RU . .
H23 H Uiso 0.49903 0.82658 0.46407 1.000 0.0410 c RU . .
H24 H Uiso 0.53896 1.02796 0.45724 1.000 0.0510 c RU . .
H25 H Uiso 0.51256 1.16619 0.37853 1.000 0.0530 c RU . .
H26 H Uiso 0.44727 1.10223 0.30686 1.000 0.0520 c RU . .
H27 H Uiso 0.40752 0.89924 0.31279 1.000 0.0390 c RU . .
H28A H Uiso 0.47693 0.59144 0.46684 1.000 0.0260 c RU . .
H28B H Uiso 0.44824 0.47307 0.42793 1.000 0.0260 c RU . .
H29A H Uiso 0.5233(14) 0.476(4) 0.4214(16) 1.000 0.031(10) d . . .
H29B H Uiso 0.5222(17) 0.617(5) 0.411(2) 1.000 0.058(15) d . . .
H30A H Uiso 0.47966 0.65801 0.32745 0.491(6) 0.0240 c RUP A 1
H30B H Uiso 0.52441 0.56441 0.32863 0.491(6) 0.0240 c RUP A 1
H30C H Uiso 0.47821 0.53234 0.26796 0.509(6) 0.0270 c RUP A 2
H30D H Uiso 0.46807 0.64495 0.30960 0.509(6) 0.0270 c RUP A 2
H31A H Uiso 0.51387 0.40772 0.34073 0.509(6) 0.0310 c RUP A 2
H31B H Uiso 0.46373 0.38600 0.35171 0.509(6) 0.0310 c RUP A 2
H31C H Uiso 0.45813 0.38130 0.33250 0.491(6) 0.0220 c RUP A 1
H31D H Uiso 0.47359 0.41440 0.27757 0.491(6) 0.0220 c RUP A 1
H33 H Uiso 0.42306 0.81364 0.23561 0.491(6) 0.0260 c RUP A 1
H33B H Uiso 0.45985 0.72548 0.24331 0.509(6) 0.0270 c RUP A 2
H34 H Uiso 0.46182 0.82436 0.17072 0.491(6) 0.0290 c RUP A 1
H34B H Uiso 0.42386 0.90754 0.15529 0.509(6) 0.0300 c RUP A 2
H35 H Uiso 0.39672 0.82351 0.08565 0.491(6) 0.0300 c RUP A 1
H35B H Uiso 0.38505 0.79353 0.07076 0.509(6) 0.0340 c RUP A 2
H36 H Uiso 0.34544 0.64533 0.07599 0.491(6) 0.0350 c RUP A 1
H36B H Uiso 0.33707 0.60183 0.07631 0.509(6) 0.0360 c RUP A 2
H37 H Uiso 0.34807 0.48296 0.15614 0.491(6) 0.0290 c RUP A 1
H37B H Uiso 0.34232 0.52644 0.16053 0.509(6) 0.0320 c RUP A 2
H39 H Uiso 0.42817 0.30760 0.20210 0.509(6) 0.0250 c RUP A 2
H39A H Uiso 0.44351 0.33642 0.22314 0.491(6) 0.0260 c RUP A 1
H40 H Uiso 0.40311 0.08981 0.16785 0.509(6) 0.0300 c RUP A 2
H40A H Uiso 0.42259 0.11991 0.18800 0.491(6) 0.0300 c RUP A 1
H41 H Uiso 0.33764 -0.00985 0.18758 0.509(6) 0.0330 c RUP A 2
H41A H Uiso 0.35433 0.01408 0.19450 0.491(6) 0.0360 c RUP A 1
H42 H Uiso 0.29872 0.10338 0.23920 0.509(6) 0.0340 c RUP A 2
H42A H Uiso 0.30065 0.14690 0.23059 0.491(6) 0.0370 c RUP A 1
H43 H Uiso 0.32162 0.32726 0.27387 0.509(6) 0.0280 c RUP A 2
H43A H Uiso 0.32116 0.36163 0.26193 0.491(6) 0.0310 c RUP A 1


#===============================================================================

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru01 P1 2.2338(10) . . yes
Ru01 P2B 2.348(3) . . yes
Ru01 P2A 2.201(3) . . yes
Ru01 O1 2.209(2) . . yes
Ru01 O2 2.237(3) . . yes
Ru01 N1 2.115(3) . . yes
Ru01 C15 2.040(3) . . yes
P1 C16 1.847(3) . . yes
P1 C22 1.835(3) . . yes
P1 C28 1.847(3) . . yes
P2A C31A 1.997(8) . . yes
P2A C32A 1.846(12) . . yes
P2A C38A 1.814(13) . . yes
P2B C30B 1.898(7) . . yes
P2B C32B 1.871(12) . . yes
P2B C38B 1.845(13) . . yes
O1 C1 1.276(6) . . yes
O2 C1 1.261(5) . . yes
N1 C3 1.325(5) . . yes
N1 C7 1.365(4) . . yes
C1 C2 1.495(6) . . no
C3 C4 1.396(5) . . no
C4 C5 1.371(5) . . no
C5 C6 1.402(5) . . no
C6 C7 1.407(5) . . no
C6 C8 1.433(5) . . no
C7 C11 1.425(5) . . no
C8 C9 1.344(5) . . no
C9 C10 1.436(5) . . no
C10 C11 1.415(5) . . no
C10 C12 1.393(5) . . no
C11 C15 1.435(4) . . no
C12 C13 1.377(6) . . no
C13 C14 1.403(5) . . no
C14 C15 1.393(4) . . no
C16 C17 1.393(5) . . no
C16 C21 1.390(5) . . no
C17 C18 1.390(5) . . no
C18 C19 1.386(6) . . no
C19 C20 1.375(7) . . no
C20 C21 1.391(5) . . no
C22 C23 1.392(5) . . no
C22 C27 1.388(5) . . no
C23 C24 1.384(6) . . no
C24 C25 1.385(6) . . no
C25 C26 1.367(7) . . no
C26 C27 1.391(6) . . no
C28 C29 1.524(5) . . no
C29 C31B 1.585(8) . . no
C29 C30A 1.572(6) . . no
C30A C31A 1.528(10) . . no
C30B C31B 1.519(10) . . no
C32A C37A 1.40(4) . . no
C32A C33A 1.390(14) . . no
C32B C37B 1.43(5) . . no
C32B C33B 1.376(14) . . no
C33A C34A 1.196(12) . . no
C33B C34B 1.752(12) . . no
C34A C35A 1.371(19) . . no
C34B C35B 1.39(2) . . no
C35A C36A 1.36(3) . . no
C35B C36B 1.39(3) . . no
C36A C37A 1.51(4) . . no
C36B C37B 1.32(5) . . no
C38A C43A 1.40(3) . . no
C38A C39A 1.394(18) . . no
C38B C43B 1.38(3) . . no
C38B C39B 1.408(17) . . no
C39A C40A 1.382(14) . . no
C39B C40B 1.380(15) . . no
C40A C41A 1.370(18) . . no
C40B C41B 1.402(18) . . no
C41A C42A 1.45(2) . . no
C41B C42B 1.33(2) . . no
C42A C43A 1.34(3) . . no
C42B C43B 1.43(2) . . no
C2 H2A 0.9800 . . no
C2 H2B 0.9800 . . no
C2 H2C 0.9800 . . no
C3 H3 0.9500 . . no
C4 H4 0.9500 . . no
C5 H5 0.9500 . . no
C8 H8 0.9500 . . no
C9 H9 0.9500 . . no
C12 H12 0.9500 . . no
C13 H13 0.9500 . . no
C14 H14 0.9500 . . no
C17 H17 0.9500 . . no
C18 H18 0.9500 . . no
C19 H19 0.9500 . . no
C20 H20 0.9500 . . no
C21 H21 0.9500 . . no
C23 H23 0.9500 . . no
C24 H24 0.9500 . . no
C25 H25 0.9500 . . no
C26 H26 0.9500 . . no
C27 H27 0.9500 . . no
C28 H28A 0.9900 . . no
C28 H28B 0.9900 . . no
C29 H29A 0.92(4) . . no
C29 H29B 0.89(5) . . no
C30A H30B 0.9900 . . no
C30A H30A 0.9900 . . no
C30B H30C 0.9900 . . no
C30B H30D 0.9900 . . no
C31A H31C 0.9900 . . no
C31A H31D 0.9900 . . no
C31B H31B 0.9900 . . no
C31B H31A 0.9900 . . no
C33A H33 0.9500 . . no
C33B H33B 0.9500 . . no
C34A H34 0.9500 . . no
C34B H34B 0.9500 . . no
C35A H35 0.9500 . . no
C35B H35B 0.9500 . . no
C36A H36 0.9500 . . no
C36B H36B 0.9500 . . no
C37A H37 0.9500 . . no
C37B H37B 0.9500 . . no
C39A H39A 0.9500 . . no
C39B H39 0.9500 . . no
C40A H40A 0.9500 . . no
C40B H40 0.9500 . . no
C41A H41A 0.9500 . . no
C41B H41 0.9500 . . no
C42A H42A 0.9500 . . no
C42B H42 0.9500 . . no
C43A H43A 0.9500 . . no
C43B H43 0.9500 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Ru01 P2B 97.10(8) . . . yes
P1 Ru01 P2A 94.53(9) . . . yes
P1 Ru01 O1 170.45(8) . . . yes
P1 Ru01 O2 112.06(7) . . . yes
P1 Ru01 N1 92.50(8) . . . yes
P1 Ru01 C15 83.76(9) . . . yes
P2B Ru01 O1 87.51(10) . . . yes
P2B Ru01 O2 94.33(11) . . . yes
P2B Ru01 N1 169.52(11) . . . yes
P2B Ru01 C15 95.98(12) . . . yes
P2A Ru01 O1 88.60(10) . . . yes
P2A Ru01 O2 86.46(11) . . . yes
P2A Ru01 N1 171.13(11) . . . yes
P2A Ru01 C15 105.25(13) . . . yes
O1 Ru01 O2 59.07(10) . . . yes
O1 Ru01 N1 83.62(10) . . . yes
O1 Ru01 C15 104.14(11) . . . yes
O2 Ru01 N1 85.90(10) . . . yes
O2 Ru01 C15 159.86(11) . . . yes
N1 Ru01 C15 80.86(12) . . . yes
Ru01 P1 C16 112.13(11) . . . yes
Ru01 P1 C22 118.38(11) . . . yes
Ru01 P1 C28 121.33(10) . . . yes
C16 P1 C22 98.89(14) . . . yes
C16 P1 C28 99.67(14) . . . yes
C22 P1 C28 102.72(15) . . . yes
Ru01 P2A C32A 113.8(4) . . . yes
Ru01 P2A C38A 114.0(5) . . . yes
C31A P2A C32A 117.7(5) . . . yes
C31A P2A C38A 79.6(5) . . . yes
C32A P2A C38A 100.0(6) . . . yes
Ru01 P2A C31A 123.0(2) . . . yes
C32B P2B C38B 100.8(6) . . . yes
Ru01 P2B C30B 112.0(3) . . . yes
Ru01 P2B C32B 110.6(4) . . . yes
Ru01 P2B C38B 120.7(5) . . . yes
C30B P2B C32B 82.0(5) . . . yes
C30B P2B C38B 121.4(6) . . . yes
Ru01 O1 C1 91.0(2) . . . yes
Ru01 O2 C1 90.2(2) . . . yes
Ru01 N1 C3 127.8(2) . . . yes
Ru01 N1 C7 113.3(2) . . . yes
C3 N1 C7 118.9(3) . . . yes
O1 C1 O2 119.5(3) . . . yes
O1 C1 C2 120.3(4) . . . yes
O2 C1 C2 120.2(4) . . . yes
N1 C3 C4 122.5(3) . . . yes
C3 C4 C5 119.2(4) . . . no
C4 C5 C6 119.8(3) . . . no
C5 C6 C7 117.6(3) . . . no
C5 C6 C8 124.8(3) . . . no
C7 C6 C8 117.5(3) . . . no
N1 C7 C6 121.9(3) . . . yes
N1 C7 C11 115.8(3) . . . yes
C6 C7 C11 122.3(3) . . . no
C6 C8 C9 121.0(3) . . . no
C8 C9 C10 122.3(3) . . . no
C9 C10 C11 118.5(3) . . . no
C9 C10 C12 123.2(3) . . . no
C11 C10 C12 118.3(3) . . . no
C7 C11 C10 118.4(3) . . . no
C7 C11 C15 118.1(3) . . . no
C10 C11 C15 123.5(3) . . . no
C10 C12 C13 119.8(3) . . . no
C12 C13 C14 121.1(4) . . . no
C13 C14 C15 122.7(3) . . . no
Ru01 C15 C11 111.9(2) . . . yes
Ru01 C15 C14 133.7(2) . . . yes
C11 C15 C14 114.5(3) . . . no
P1 C16 C17 118.8(2) . . . yes
P1 C16 C21 122.4(2) . . . yes
C17 C16 C21 118.9(3) . . . no
C16 C17 C18 120.5(3) . . . no
C17 C18 C19 120.0(4) . . . no
C18 C19 C20 119.8(4) . . . no
C19 C20 C21 120.4(4) . . . no
C16 C21 C20 120.3(4) . . . no
P1 C22 C23 121.1(2) . . . yes
P1 C22 C27 120.2(3) . . . yes
C23 C22 C27 118.5(3) . . . no
C22 C23 C24 120.8(3) . . . no
C23 C24 C25 119.8(4) . . . no
C24 C25 C26 120.2(4) . . . no
C25 C26 C27 120.2(4) . . . no
C22 C27 C26 120.6(4) . . . no
P1 C28 C29 118.7(2) . . . yes
C28 C29 C31B 109.8(4) . . . no
C28 C29 C30A 118.9(4) . . . no
C29 C30A C31A 108.9(5) . . . no
P2B C30B C31B 107.7(5) . . . yes
P2A C31A C30A 105.4(5) . . . yes
C29 C31B C30B 109.9(5) . . . no
P2A C32A C33A 119.5(8) . . . yes
P2A C32A C37A 116.5(16) . . . yes
C33A C32A C37A 123.3(18) . . . no
P2B C32B C33B 123.5(8) . . . yes
P2B C32B C37B 121.4(17) . . . yes
C33B C32B C37B 114.0(17) . . . no
C32A C33A C34A 125.4(9) . . . no
C32B C33B C34B 112.4(8) . . . no
C33A C34A C35A 110.9(11) . . . no
C33B C34B C35B 117.0(10) . . . no
C34A C35A C36A 119.1(17) . . . no
C34B C35B C36B 120.6(16) . . . no
C35A C36A C37A 125(2) . . . no
C35B C36B C37B 114(2) . . . no
C32A C37A C36A 104(2) . . . no
C32B C37B C36B 136(3) . . . no
P2A C38A C39A 121.7(10) . . . yes
P2A C38A C43A 122.0(13) . . . yes
C39A C38A C43A 116.2(13) . . . no
P2B C38B C43B 118.2(12) . . . yes
C39B C38B C43B 120.8(13) . . . no
P2B C38B C39B 121.0(10) . . . yes
C38A C39A C40A 120.9(11) . . . no
C38B C39B C40B 119.9(10) . . . no
C39A C40A C41A 122.3(11) . . . no
C39B C40B C41B 119.3(10) . . . no
C40A C41A C42A 117.4(13) . . . no
C40B C41B C42B 120.6(13) . . . no
C41A C42A C43A 118.8(18) . . . no
C41B C42B C43B 122.1(18) . . . no
C38A C43A C42A 124(2) . . . no
C38B C43B C42B 117.3(19) . . . no
C1 C2 H2A 109.00 . . . no
C1 C2 H2B 109.00 . . . no
C1 C2 H2C 109.00 . . . no
H2A C2 H2B 109.00 . . . no
H2A C2 H2C 109.00 . . . no
H2B C2 H2C 109.00 . . . no
N1 C3 H3 119.00 . . . no
C4 C3 H3 119.00 . . . no
C3 C4 H4 120.00 . . . no
C5 C4 H4 120.00 . . . no
C4 C5 H5 120.00 . . . no
C6 C5 H5 120.00 . . . no
C6 C8 H8 119.00 . . . no
C9 C8 H8 119.00 . . . no
C8 C9 H9 119.00 . . . no
C10 C9 H9 119.00 . . . no
C10 C12 H12 120.00 . . . no
C13 C12 H12 120.00 . . . no
C12 C13 H13 119.00 . . . no
C14 C13 H13 119.00 . . . no
C13 C14 H14 119.00 . . . no
C15 C14 H14 119.00 . . . no
C16 C17 H17 120.00 . . . no
C18 C17 H17 120.00 . . . no
C17 C18 H18 120.00 . . . no
C19 C18 H18 120.00 . . . no
C18 C19 H19 120.00 . . . no
C20 C19 H19 120.00 . . . no
C19 C20 H20 120.00 . . . no
C21 C20 H20 120.00 . . . no
C16 C21 H21 120.00 . . . no
C20 C21 H21 120.00 . . . no
C22 C23 H23 120.00 . . . no
C24 C23 H23 120.00 . . . no
C23 C24 H24 120.00 . . . no
C25 C24 H24 120.00 . . . no
C24 C25 H25 120.00 . . . no
C26 C25 H25 120.00 . . . no
C25 C26 H26 120.00 . . . no
C27 C26 H26 120.00 . . . no
C22 C27 H27 120.00 . . . no
C26 C27 H27 120.00 . . . no
P1 C28 H28A 108.00 . . . no
P1 C28 H28B 108.00 . . . no
C29 C28 H28A 108.00 . . . no
C29 C28 H28B 108.00 . . . no
H28A C28 H28B 107.00 . . . no
C28 C29 H29A 109(3) . . . no
C28 C29 H29B 108(3) . . . no
C31B C29 H29A 93(2) . . . no
C31B C29 H29B 132(3) . . . no
C30A C29 H29A 122(2) . . . no
C30A C29 H29B 93(3) . . . no
H29A C29 H29B 102(4) . . . no
C29 C30A H30B 110.00 . . . no
C31A C30A H30A 110.00 . . . no
C31A C30A H30B 110.00 . . . no
H30A C30A H30B 108.00 . . . no
C29 C30A H30A 110.00 . . . no
H30C C30B H30D 108.00 . . . no
P2B C30B H30C 110.00 . . . no
P2B C30B H30D 110.00 . . . no
C31B C30B H30D 110.00 . . . no
C31B C30B H30C 110.00 . . . no
C30A C31A H31C 111.00 . . . no
C30A C31A H31D 111.00 . . . no
P2A C31A H31D 111.00 . . . no
P2A C31A H31C 111.00 . . . no
H31C C31A H31D 109.00 . . . no
C29 C31B H31A 110.00 . . . no
H31A C31B H31B 108.00 . . . no
C30B C31B H31B 110.00 . . . no
C29 C31B H31B 110.00 . . . no
C30B C31B H31A 110.00 . . . no
C32A C33A H33 117.00 . . . no
C34A C33A H33 117.00 . . . no
C32B C33B H33B 124.00 . . . no
C34B C33B H33B 124.00 . . . no
C33A C34A H34 125.00 . . . no
C35A C34A H34 124.00 . . . no
C33B C34B H34B 121.00 . . . no
C35B C34B H34B 122.00 . . . no
C36A C35A H35 120.00 . . . no
C34A C35A H35 120.00 . . . no
C36B C35B H35B 120.00 . . . no
C34B C35B H35B 120.00 . . . no
C35A C36A H36 117.00 . . . no
C37A C36A H36 118.00 . . . no
C35B C36B H36B 123.00 . . . no
C37B C36B H36B 123.00 . . . no
C32A C37A H37 128.00 . . . no
C36A C37A H37 128.00 . . . no
C32B C37B H37B 112.00 . . . no
C36B C37B H37B 112.00 . . . no
C38A C39A H39A 120.00 . . . no
C40A C39A H39A 119.00 . . . no
C38B C39B H39 120.00 . . . no
C40B C39B H39 120.00 . . . no
C41A C40A H40A 119.00 . . . no
C39A C40A H40A 119.00 . . . no
C39B C40B H40 120.00 . . . no
C41B C40B H40 120.00 . . . no
C40A C41A H41A 121.00 . . . no
C42A C41A H41A 121.00 . . . no
C40B C41B H41 120.00 . . . no
C42B C41B H41 120.00 . . . no
C41A C42A H42A 121.00 . . . no
C43A C42A H42A 121.00 . . . no
C41B C42B H42 119.00 . . . no
C43B C42B H42 119.00 . . . no
C38A C43A H43A 118.00 . . . no
C42A C43A H43A 118.00 . . . no
C42B C43B H43 121.00 . . . no
C38B C43B H43 121.00 . . . no

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
P2B Ru01 P1 C16 -160.25(14) . . . . no
P2B Ru01 P1 C22 85.58(15) . . . . no
P2B Ru01 P1 C28 -42.87(16) . . . . no
O2 Ru01 P1 C16 102.14(13) . . . . no
O2 Ru01 P1 C22 -12.03(15) . . . . no
O2 Ru01 P1 C28 -140.49(14) . . . . no
N1 Ru01 P1 C16 15.56(13) . . . . no
N1 Ru01 P1 C22 -98.61(15) . . . . no
N1 Ru01 P1 C28 132.93(15) . . . . no
C15 Ru01 P1 C16 -64.97(13) . . . . no
C15 Ru01 P1 C22 -179.13(15) . . . . no
C15 Ru01 P1 C28 52.41(15) . . . . no
P1 Ru01 P2B C30B -18.0(3) . . . . no
P1 Ru01 P2B C32B -107.5(4) . . . . no
P1 Ru01 P2B C38B 135.4(5) . . . . no
O1 Ru01 P2B C30B 153.6(3) . . . . no
O1 Ru01 P2B C32B 64.1(4) . . . . no
O1 Ru01 P2B C38B -53.0(5) . . . . no
O2 Ru01 P2B C30B 94.9(3) . . . . no
O2 Ru01 P2B C32B 5.4(4) . . . . no
O2 Ru01 P2B C38B -111.7(5) . . . . no
C15 Ru01 P2B C30B -102.4(3) . . . . no
C15 Ru01 P2B C32B 168.1(4) . . . . no
C15 Ru01 P2B C38B 50.9(5) . . . . no
P2B Ru01 O1 C1 -99.2(2) . . . . no
O2 Ru01 O1 C1 -2.6(2) . . . . no
N1 Ru01 O1 C1 86.4(2) . . . . no
C15 Ru01 O1 C1 165.3(2) . . . . no
P1 Ru01 O2 C1 -173.4(2) . . . . no
P2B Ru01 O2 C1 87.2(2) . . . . no
O1 Ru01 O2 C1 2.7(2) . . . . no
N1 Ru01 O2 C1 -82.4(2) . . . . no
C15 Ru01 O2 C1 -33.5(4) . . . . no
P1 Ru01 N1 C3 96.2(3) . . . . no
P1 Ru01 N1 C7 -86.1(2) . . . . no
O1 Ru01 N1 C3 -75.0(3) . . . . no
O1 Ru01 N1 C7 102.7(2) . . . . no
O2 Ru01 N1 C3 -15.7(3) . . . . no
O2 Ru01 N1 C7 162.0(2) . . . . no
C15 Ru01 N1 C3 179.5(3) . . . . no
C15 Ru01 N1 C7 -2.8(2) . . . . no
P1 Ru01 C15 C11 95.7(2) . . . . no
P1 Ru01 C15 C14 -84.1(3) . . . . no
P2B Ru01 C15 C11 -167.8(2) . . . . no
P2B Ru01 C15 C14 12.5(3) . . . . no
O1 Ru01 C15 C11 -78.9(2) . . . . no
O1 Ru01 C15 C14 101.4(3) . . . . no
O2 Ru01 C15 C11 -47.4(4) . . . . no
O2 Ru01 C15 C14 132.9(3) . . . . no
N1 Ru01 C15 C11 2.1(2) . . . . no
N1 Ru01 C15 C14 -177.6(3) . . . . no
Ru01 P1 C16 C17 -81.9(3) . . . . no
Ru01 P1 C16 C21 95.7(3) . . . . no
C22 P1 C16 C17 43.7(3) . . . . no
C22 P1 C16 C21 -138.6(3) . . . . no
C28 P1 C16 C17 148.4(3) . . . . no
C28 P1 C16 C21 -34.0(3) . . . . no
Ru01 P1 C22 C23 -178.1(2) . . . . no
Ru01 P1 C22 C27 5.4(3) . . . . no
C16 P1 C22 C23 60.7(3) . . . . no
C16 P1 C22 C27 -115.8(3) . . . . no
C28 P1 C22 C23 -41.4(3) . . . . no
C28 P1 C22 C27 142.1(3) . . . . no
Ru01 P1 C28 C29 84.5(3) . . . . no
C16 P1 C28 C29 -152.0(3) . . . . no
C22 P1 C28 C29 -50.5(3) . . . . no
Ru01 P2B C30B C31B 86.5(5) . . . . no
C32B P2B C30B C31B -164.4(6) . . . . no
C38B P2B C30B C31B -66.6(7) . . . . no
Ru01 P2B C32B C33B 78.4(10) . . . . no
Ru01 P2B C32B C37B -88.5(19) . . . . no
C30B P2B C32B C33B -32.2(9) . . . . no
C30B P2B C32B C37B 161(2) . . . . no
C38B P2B C32B C33B -152.7(10) . . . . no
C38B P2B C32B C37B 40(2) . . . . no
Ru01 P2B C38B C39B 175.8(8) . . . . no
Ru01 P2B C38B C43B -6.3(16) . . . . no
C30B P2B C38B C39B -33.3(13) . . . . no
C30B P2B C38B C43B 144.6(13) . . . . no
C32B P2B C38B C39B 53.8(11) . . . . no
C32B P2B C38B C43B -128.3(14) . . . . no
Ru01 O1 C1 O2 4.6(4) . . . . no
Ru01 O1 C1 C2 -175.2(3) . . . . no
Ru01 O2 C1 O1 -4.6(4) . . . . no
Ru01 O2 C1 C2 175.3(3) . . . . no
Ru01 N1 C3 C4 177.5(3) . . . . no
C7 N1 C3 C4 -0.1(5) . . . . no
Ru01 N1 C7 C6 -178.4(2) . . . . no
Ru01 N1 C7 C11 2.9(3) . . . . no
C3 N1 C7 C6 -0.5(5) . . . . no
C3 N1 C7 C11 -179.2(3) . . . . no
N1 C3 C4 C5 0.2(6) . . . . no
C3 C4 C5 C6 0.3(5) . . . . no
C4 C5 C6 C7 -0.8(5) . . . . no
C4 C5 C6 C8 178.8(3) . . . . no
C5 C6 C7 N1 0.9(5) . . . . no
C5 C6 C7 C11 179.6(3) . . . . no
C8 C6 C7 N1 -178.7(3) . . . . no
C8 C6 C7 C11 -0.1(5) . . . . no
C5 C6 C8 C9 -179.3(3) . . . . no
C7 C6 C8 C9 0.3(5) . . . . no
N1 C7 C11 C10 177.9(3) . . . . no
N1 C7 C11 C15 -1.1(4) . . . . no
C6 C7 C11 C10 -0.8(5) . . . . no
C6 C7 C11 C15 -179.8(3) . . . . no
C6 C8 C9 C10 0.4(5) . . . . no
C8 C9 C10 C11 -1.2(5) . . . . no
C8 C9 C10 C12 178.1(4) . . . . no
C9 C10 C11 C7 1.4(5) . . . . no
C9 C10 C11 C15 -179.6(3) . . . . no
C12 C10 C11 C7 -178.0(3) . . . . no
C12 C10 C11 C15 1.0(5) . . . . no
C9 C10 C12 C13 180.0(4) . . . . no
C11 C10 C12 C13 -0.7(5) . . . . no
C7 C11 C15 Ru01 -1.3(3) . . . . no
C7 C11 C15 C14 178.5(3) . . . . no
C10 C11 C15 Ru01 179.7(2) . . . . no
C10 C11 C15 C14 -0.5(4) . . . . no
C10 C12 C13 C14 -0.1(6) . . . . no
C12 C13 C14 C15 0.7(5) . . . . no
C13 C14 C15 Ru01 179.4(3) . . . . no
C13 C14 C15 C11 -0.4(5) . . . . no
P1 C16 C17 C18 178.8(3) . . . . no
C21 C16 C17 C18 1.0(5) . . . . no
P1 C16 C21 C20 179.9(3) . . . . no
C17 C16 C21 C20 -2.5(5) . . . . no
C16 C17 C18 C19 1.6(6) . . . . no
C17 C18 C19 C20 -2.9(6) . . . . no
C18 C19 C20 C21 1.5(6) . . . . no
C19 C20 C21 C16 1.2(5) . . . . no
P1 C22 C23 C24 -177.3(3) . . . . no
C27 C22 C23 C24 -0.7(6) . . . . no
P1 C22 C27 C26 176.9(3) . . . . no
C23 C22 C27 C26 0.3(6) . . . . no
C22 C23 C24 C25 0.7(6) . . . . no
C23 C24 C25 C26 -0.3(7) . . . . no
C24 C25 C26 C27 -0.1(7) . . . . no
C25 C26 C27 C22 0.2(6) . . . . no
P1 C28 C29 C31B -75.7(4) . . . . no
C28 C29 C31B C30B 85.5(5) . . . . no
P2B C30B C31B C29 -112.4(5) . . . . no
P2B C32B C33B C34B -159.9(7) . . . . no
C37B C32B C33B C34B 8(2) . . . . no
P2B C32B C37B C36B -180(3) . . . . no
C33B C32B C37B C36B 12(5) . . . . no
C32B C33B C34B C35B -24.3(13) . . . . no
C33B C34B C35B C36B 23(2) . . . . no
C34B C35B C36B C37B -6(3) . . . . no
C35B C36B C37B C32B -15(5) . . . . no
P2B C38B C39B C40B 176.4(8) . . . . no
C43B C38B C39B C40B -1(2) . . . . no
P2B C38B C43B C42B -175.9(13) . . . . no
C39B C38B C43B C42B 2(3) . . . . no
C38B C39B C40B C41B 0.2(15) . . . . no
C39B C40B C41B C42B 0.4(19) . . . . no
C40B C41B C42B C43B 0(2) . . . . no
C41B C42B C43B C38B -1(3) . . . . no

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
C3 H3 O2 0.9500 2.4800 3.039(4) 117.00 . yes
C27 H27 O2 0.9500 2.4100 3.334(5) 163.00 . yes

# Loop Mechanism for Extra Tables(s)

#loop_
#_publ_manuscript_incl_extra_item
#'_geom_extra_tableA_col_1'
#'_geom_extra_tableA_col_2'
#'_geom_extra_tableA_col_3'
#'_geom_extra_table_head_A'
#'_geom_table_footnote_A'
#'_geom_extra_tableB_col_1'
#'_geom_extra_tableB_col_2'
#'_geom_extra_tableB_col_3'
#'_geom_extra_table_head_B'
#'_geom_table_footnote_B'


#
#loop_
#_geom_extra_tableA_col_1
#_geom_extra_tableA_col_2
#_geom_extra_tableA_col_3
# ? ? ?


#
#loop_
#_geom_extra_tableB_col_1
#_geom_extra_tableB_col_2
#_geom_extra_tableB_col_3
# ? ? ?


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;

