# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_arcRuPNNHEt
_audit_block_doi                 10.5517/ccdc.csd.cc2723gx
_database_code_depnum_ccdc_archive 'CCDC 2057608'
loop_
_audit_author_name
_audit_author_address
'Anthony Chianese'
;Colgate University
United States of America
;
_audit_update_record             
;
2021-01-20 deposited with the CCDC.	2021-05-24 downloaded from the CCDC.
;

_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_source_voltage           50
_diffrn_source_current           40
_diffrn_standards_number         2
_diffrn_standards_interval_count 50
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        <2%
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_cell_length_a                   10.0613(2)
_cell_length_b                   11.0723(2)
_cell_length_c                   20.4182(3)
_cell_angle_alpha                90.0
_cell_angle_beta                 94.5909(18)
_cell_angle_gamma                90.0
_cell_volume                     2267.34(7)
_cell_formula_units_Z            4.00000
_cell_measurement_temperature    109.8(3)
_cell_measurement_reflns_used    10174
_cell_measurement_theta_min      4.1770
_cell_measurement_theta_max      29.3300
_cell_oxdiff_length_a            10.0616(2)
_cell_oxdiff_length_b            11.0719(2)
_cell_oxdiff_length_c            20.4174(4)
_cell_oxdiff_angle_alpha         89.9930(17)
_cell_oxdiff_angle_beta          94.5572(17)
_cell_oxdiff_angle_gamma         89.9970(17)
_cell_oxdiff_volume              2267.34(8)
_cell_oxdiff_measurement_reflns_used 10174
_exptl_crystal_size_max          0.3498
_exptl_crystal_size_mid          0.2367
_exptl_crystal_size_min          0.1241
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1 0 1 0.0620 -0.9972 0.0012 0.9943 -0.0507 0.0535 0.0188
9 5 19 0.1405 8.9712 4.9858 18.9826 -0.1741 -0.8092 0.5689
-12 9 2 0.0791 -11.9639 8.9929 1.9519 -0.0681 0.8456 0.5688
0 0 -1 0.1678 0.0002 -0.0002 -0.9976 0.0277 0.0131 -0.0163
0 0 1 0.1598 -0.0002 0.0002 0.9976 -0.0277 -0.0131 0.0163
0 1 1 0.1082 -0.0000 0.9982 0.9972 0.0015 -0.0051 0.0726
0 -1 -1 0.1082 0.0000 -0.9982 -0.9972 -0.0015 0.0051 -0.0726
0 1 -1 0.0760 0.0003 0.9977 -0.9981 0.0570 0.0212 0.0400
0 -1 1 0.1390 -0.0003 -0.9977 0.9981 -0.0570 -0.0212 -0.0400
1 0 -1 0.0620 0.9972 -0.0012 -0.9943 0.0507 -0.0535 -0.0188
_exptl_absorpt_coefficient_mu    0.776
_exptl_absorpt_correction_T_min  0.828
_exptl_absorpt_correction_T_max  0.915
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      109.8(3)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Ruby
_diffrn_detector_area_resol_mean 10.3533
_diffrn_reflns_number            26126
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_sigmaI/netI    0.0431
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.7583
_diffrn_reflns_theta_max         29.5093
_diffrn_measured_fraction_theta_max 0.9138
_diffrn_reflns_theta_full        26.3154
_diffrn_measured_fraction_theta_full 0.9961
_diffrn_orient_matrix_UB_11      0.0231696000
_diffrn_orient_matrix_UB_12      0.0292936000
_diffrn_orient_matrix_UB_13      -0.0278168000
_diffrn_orient_matrix_UB_21      -0.0667697000
_diffrn_orient_matrix_UB_22      0.0080672000
_diffrn_orient_matrix_UB_23      -0.0131941000
_diffrn_orient_matrix_UB_31      -0.0024887000
_diffrn_orient_matrix_UB_32      0.0563991000
_diffrn_orient_matrix_UB_33      0.0163302000
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -93.00   34.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.9208  -19.0000  -90.0000 127

#__ type_ start__ end____ width___ exp.time_
  2 omega -101.00   77.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.9208    0.0000   90.0000 178

#__ type_ start__ end____ width___ exp.time_
  3 omega  -42.00   -4.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.9208   57.0000  150.0000 38

#__ type_ start__ end____ width___ exp.time_
  4 omega  -38.00   64.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.9208   37.0000  -87.0000 102

;
_diffrn_measurement_method       'ω scans'
_reflns_odcompleteness_completeness 99.61
_reflns_odcompleteness_theta     26.32
_reflns_odcompleteness_iscentric 1
_chemical_oxdiff_formula         'Ru P O N2 C21.5 H37'
_audit_creation_date             2020-12-02
_audit_creation_method           CRYSTALS_ver_14.61_build_6720

_oxford_structure_analysis_title '20200729 RuPNNHEt 2 faces with half tol in P'
_chemical_name_systematic        ?
_chemical_melting_point          ?

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1 '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,-z+1/2
x+1/2,-y+1/2,z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ru -1.2594 0.8363 19.2674 0.8085 12.9182 8.4347 4.8634 24.7997 1.5676 94.2928
5.3787 'International Tables Vol C 4.2.6.8 and 6.1.1.4'

# Given Formula = C21.50 H37 N2 O1 P1 Ru1 
# Dc =      1.38 Fooo =    988.00 Mu =      7.75 M =    471.59
# Found Formula = C21.50 H37 N2 O1 P1 Ru1 
# Dc =      1.38 FOOO =    988.00 Mu =      7.75 M =    471.59

_chemical_formula_sum            'C21.50 H37 N2 O1 P1 Ru1'
_chemical_formula_moiety         'C21.50 H37 N2 O1 P1 Ru1'
_chemical_compound_source        ?
_chemical_formula_weight         471.59

_exptl_crystal_description       block
_exptl_crystal_colour            yellow

_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             988

_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_reflns_number_total             5783
_reflns_limit_h_min              -13
_reflns_limit_h_max              13
_reflns_limit_k_min              0
_reflns_limit_k_max              14
_reflns_limit_l_min              0
_reflns_limit_l_max              28

_oxford_diffrn_Wilson_B_factor   1.27
_oxford_diffrn_Wilson_scale      0.70

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -1.09
_refine_diff_density_max         1.54


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_refine_reflns_threshold_expression_ref I>-10.0\s(I)
_refine_ls_number_restraints     162
_refine_ls_number_parameters     271
_refine_ls_number_reflns         5783
_oxford_refine_ls_R_factor_ref   0.0463
_refine_ls_wR_factor_ref         0.0723
_refine_ls_goodness_of_fit_ref   1.0377
_refine_ls_shift/su_max          0.0029643
_refine_ls_shift/su_mean         0.0000495


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        5783
_refine_ls_R_factor_all          0.0463
_refine_ls_wR_factor_all         0.0723

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                4781
_refine_ls_R_factor_gt           0.0335
_refine_ls_wR_factor_gt          0.0655


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    noref #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.02P)² + 3.83P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Ru1 Ru 0.041847(16) 0.497951(17) 0.628538(8) 0.0141 1.0000 Uani . . . . . .
P2 P 0.03174(6) 0.64155(5) 0.70620(3) 0.0158 1.0000 Uani . . . . . .
C3 C -0.0543(2) 0.6144(2) 0.78372(11) 0.0220 1.0000 Uani . . . . . .
C4 C -0.2038(3) 0.6410(3) 0.77175(13) 0.0306 1.0000 Uani . . . . . .
C5 C 0.0044(3) 0.6878(3) 0.84330(12) 0.0317 1.0000 Uani . . . . . .
C6 C -0.0395(3) 0.4798(3) 0.80122(13) 0.0298 1.0000 Uani . . . . . .
C7 C 0.2103(2) 0.6515(2) 0.73704(11) 0.0187 1.0000 Uani . . . . . .
C8 C 0.2998(2) 0.6172(2) 0.68475(11) 0.0173 1.0000 Uani . . . . . .
N9 N 0.24417(18) 0.54609(18) 0.63588(9) 0.0162 1.0000 Uani . . . . . .
C10 C 0.3201(2) 0.5016(2) 0.58999(11) 0.0190 1.0000 Uani . . . . . .
C11 C 0.4555(2) 0.5251(2) 0.59218(12) 0.0237 1.0000 Uani . . . . . .
C12 C 0.5118(2) 0.6023(2) 0.64011(12) 0.0238 1.0000 Uani . . . . . .
C13 C 0.4332(2) 0.6495(2) 0.68622(12) 0.0202 1.0000 Uani . . . . . .
C14 C 0.2437(2) 0.4349(3) 0.53485(12) 0.0254 1.0000 Uani . . . . . .
N15 N 0.11945(19) 0.37929(18) 0.55477(9) 0.0189 1.0000 Uani . . . . . .
C16 C 0.1359(3) 0.2494(2) 0.57108(13) 0.0299 1.0000 Uani . . . . . .
C17 C 0.0026(3) 0.1898(3) 0.57708(16) 0.0408 1.0000 Uani . . . . . .
C18 C -0.0048(2) 0.8004(2) 0.67538(12) 0.0217 1.0000 Uani . . . . . .
C19 C 0.1057(3) 0.8324(2) 0.63059(13) 0.0259 1.0000 Uani . . . . . .
C20 C -0.1386(3) 0.8018(2) 0.63364(13) 0.0270 1.0000 Uani . . . . . .
C21 C -0.0050(3) 0.8975(2) 0.72854(14) 0.0293 1.0000 Uani . . . . . .
C22 C -0.1329(2) 0.4515(2) 0.62694(11) 0.0194 1.0000 Uani . . . . . .
O23 O -0.24330(17) 0.42058(17) 0.62764(9) 0.0294 1.0000 Uani . . . . . .
C24 C 0.1659(5) 0.4553(6) -0.0004(3) 0.0497 0.5000 Uani D . . 1 -1 .
C25 C -0.0383(5) 0.5523(5) 0.0053(2) 0.0526 0.5000 Uani D . . 1 -1 .
C26 C 0.1055(7) 0.3574(6) -0.0222(6) 0.0525 0.5000 Uani D . . 1 -1 .
C27 C -0.1293(7) 0.6814(7) 0.0178(5) 0.0417 0.5000 Uani D . . 1 -1 .
C28 C -0.0283(6) 0.3535(5) -0.0283(3) 0.0533 0.5000 Uani D . . 1 -1 .
C29 C 0.0933(7) 0.5582(6) 0.0080(4) 0.0582 0.5000 Uani D . . 1 -1 .
C30 C -0.0995(6) 0.4557(8) -0.0189(4) 0.0601 0.5000 Uani D . . 1 -1 .
H41 H -0.2483 0.6167 0.8095 0.0437 1.0000 Uiso . . . . . .
H42 H -0.2205 0.7256 0.7644 0.0436 1.0000 Uiso . . . . . .
H43 H -0.2417 0.5966 0.7346 0.0435 1.0000 Uiso . . . . . .
H51 H -0.0465 0.6705 0.8805 0.0455 1.0000 Uiso . . . . . .
H52 H 0.0013 0.7725 0.8346 0.0456 1.0000 Uiso . . . . . .
H53 H 0.0952 0.6648 0.8542 0.0455 1.0000 Uiso . . . . . .
H61 H -0.0813 0.4659 0.8416 0.0448 1.0000 Uiso . . . . . .
H62 H 0.0532 0.4578 0.8078 0.0445 1.0000 Uiso . . . . . .
H63 H -0.0834 0.4314 0.7673 0.0450 1.0000 Uiso . . . . . .
H71 H 0.2352 0.7297 0.7558 0.0228 1.0000 Uiso . . . . . .
H72 H 0.2236 0.5917 0.7706 0.0235 1.0000 Uiso . . . . . .
H111 H 0.5071 0.4892 0.5618 0.0281 1.0000 Uiso . . . . . .
H121 H 0.6010 0.6205 0.6404 0.0287 1.0000 Uiso . . . . . .
H131 H 0.4683 0.7011 0.7187 0.0247 1.0000 Uiso . . . . . .
H141 H 0.2197 0.4919 0.5005 0.0299 1.0000 Uiso . . . . . .
H142 H 0.3002 0.3726 0.5180 0.0303 1.0000 Uiso . . . . . .
H161 H 0.1898 0.2442 0.6120 0.0347 1.0000 Uiso . . . . . .
H162 H 0.1816 0.2112 0.5363 0.0352 1.0000 Uiso . . . . . .
H171 H 0.0163 0.1054 0.5834 0.0618 1.0000 Uiso . . . . . .
H172 H -0.0401 0.2224 0.6135 0.0616 1.0000 Uiso . . . . . .
H173 H -0.0535 0.2022 0.5377 0.0619 1.0000 Uiso . . . . . .
H191 H 0.0818 0.9068 0.6078 0.0388 1.0000 Uiso . . . . . .
H192 H 0.1902 0.8447 0.6555 0.0382 1.0000 Uiso . . . . . .
H193 H 0.1150 0.7718 0.5978 0.0387 1.0000 Uiso . . . . . .
H201 H -0.1513 0.8794 0.6129 0.0410 1.0000 Uiso . . . . . .
H202 H -0.2123 0.7879 0.6596 0.0406 1.0000 Uiso . . . . . .
H203 H -0.1412 0.7413 0.6006 0.0405 1.0000 Uiso . . . . . .
H211 H -0.0148 0.9745 0.7070 0.0409 1.0000 Uiso . . . . . .
H212 H -0.0767 0.8871 0.7561 0.0416 1.0000 Uiso . . . . . .
H213 H 0.0777 0.8976 0.7554 0.0415 1.0000 Uiso . . . . . .
H241 H 0.2602 0.4568 0.0075 0.0575 0.5000 Uiso . . . 1 -1 .
H261 H 0.1551 0.2902 -0.0310 0.0608 0.5000 Uiso . . . 1 -1 .
H271 H -0.2163 0.6706 0.0010 0.0571 0.5000 Uiso . . . 1 -1 .
H272 H -0.0908 0.7463 -0.0031 0.0573 0.5000 Uiso . . . 1 -1 .
H273 H -0.1275 0.6967 0.0638 0.0570 0.5000 Uiso . . . 1 -1 .
H281 H -0.0730 0.2803 -0.0413 0.0587 0.5000 Uiso . . . 1 -1 .
H291 H 0.1389 0.6342 0.0176 0.0596 0.5000 Uiso . . . 1 -1 .
H301 H -0.1953 0.4571 -0.0283 0.0605 0.5000 Uiso . . . 1 -1 .
H4 H 0.0196 0.5974 0.5659 0.0500 1.0000 Uiso . . . . . .
H5 H 0.0631 0.3828 0.5202 0.0276 1.0000 Uiso . . . . . .
H13 H 0.0838 0.4011 0.6848 0.0500 1.0000 Uiso . . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          1.624(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ru1 . P2 . 2.2536(6) yes
Ru1 . N9 . 2.0980(19) yes
Ru1 . N15 . 2.1893(19) yes
Ru1 . C22 . 1.830(2) yes
Ru1 . H4 . 1.689 no
Ru1 . H13 . 1.603 no
P2 . C3 . 1.888(2) yes
P2 . C7 . 1.859(2) yes
P2 . C18 . 1.894(2) yes
C3 . C4 . 1.533(3) yes
C3 . C5 . 1.541(3) yes
C3 . C6 . 1.537(4) yes
C4 . H41 . 0.961 no
C4 . H42 . 0.961 no
C4 . H43 . 0.958 no
C5 . H51 . 0.969 no
C5 . H52 . 0.954 no
C5 . H53 . 0.958 no
C6 . H61 . 0.968 no
C6 . H62 . 0.962 no
C6 . H63 . 0.955 no
C7 . C8 . 1.500(3) yes
C7 . H71 . 0.972 no
C7 . H72 . 0.954 no
C8 . N9 . 1.356(3) yes
C8 . C13 . 1.387(3) yes
N9 . C10 . 1.349(3) yes
C10 . C11 . 1.384(3) yes
C10 . C14 . 1.505(3) yes
C11 . C12 . 1.386(4) yes
C11 . H111 . 0.931 no
C12 . C13 . 1.380(4) yes
C12 . H121 . 0.919 no
C13 . H131 . 0.924 no
C14 . N15 . 1.480(3) yes
C14 . H141 . 0.959 no
C14 . H142 . 0.974 no
N15 . C16 . 1.482(3) yes
N15 . H5 . 0.871 no
C16 . C17 . 1.508(4) yes
C16 . H161 . 0.960 no
C16 . H162 . 0.973 no
C17 . H171 . 0.952 no
C17 . H172 . 0.958 no
C17 . H173 . 0.954 no
C18 . C19 . 1.537(4) yes
C18 . C20 . 1.534(3) yes
C18 . C21 . 1.528(3) yes
C19 . H191 . 0.967 no
C19 . H192 . 0.965 no
C19 . H193 . 0.958 no
C20 . H201 . 0.961 no
C20 . H202 . 0.958 no
C20 . H203 . 0.951 no
C21 . H211 . 0.960 no
C21 . H212 . 0.957 no
C21 . H213 . 0.960 no
C22 . O23 . 1.164(3) yes
C24 . C26 . 1.304(7) yes
C24 . C29 . 1.372(9) yes
C24 . H241 . 0.950 no
C25 . C27 . 1.728(10) yes
C25 . C29 . 1.323(7) yes
C25 . C30 . 1.311(7) yes
C26 . C28 . 1.342(7) yes
C26 . H261 . 0.922 no
C27 . H271 . 0.922 no
C27 . H272 . 0.936 no
C27 . H273 . 0.953 no
C28 . C30 . 1.361(9) yes
C28 . H281 . 0.954 no
C29 . H291 . 0.971 no
C30 . H301 . 0.968 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
P2 . Ru1 . N9 . 82.45(6) yes
P2 . Ru1 . N15 . 161.12(5) yes
N9 . Ru1 . N15 . 78.71(7) yes
P2 . Ru1 . C22 . 96.51(7) yes
N9 . Ru1 . C22 . 176.56(9) yes
N15 . Ru1 . C22 . 102.37(9) yes
P2 . Ru1 . H4 . 93.6 no
N9 . Ru1 . H4 . 87.6 no
N15 . Ru1 . H4 . 84.4 no
C22 . Ru1 . H4 . 95.8 no
P2 . Ru1 . H13 . 89.6 no
N9 . Ru1 . H13 . 85.4 no
N15 . Ru1 . H13 . 90.2 no
C22 . Ru1 . H13 . 91.3 no
H4 . Ru1 . H13 . 171.9 no
Ru1 . P2 . C3 . 121.81(8) yes
Ru1 . P2 . C7 . 100.55(8) yes
C3 . P2 . C7 . 102.77(10) yes
Ru1 . P2 . C18 . 116.10(8) yes
C3 . P2 . C18 . 109.66(11) yes
C7 . P2 . C18 . 102.39(11) yes
P2 . C3 . C4 . 110.22(17) yes
P2 . C3 . C5 . 113.92(17) yes
C4 . C3 . C5 . 109.5(2) yes
P2 . C3 . C6 . 107.86(17) yes
C4 . C3 . C6 . 107.4(2) yes
C5 . C3 . C6 . 107.7(2) yes
C3 . C4 . H41 . 109.4 no
C3 . C4 . H42 . 111.7 no
H41 . C4 . H42 . 108.1 no
C3 . C4 . H43 . 110.5 no
H41 . C4 . H43 . 108.1 no
H42 . C4 . H43 . 108.9 no
C3 . C5 . H51 . 108.8 no
C3 . C5 . H52 . 111.6 no
H51 . C5 . H52 . 109.2 no
C3 . C5 . H53 . 110.0 no
H51 . C5 . H53 . 108.6 no
H52 . C5 . H53 . 108.7 no
C3 . C6 . H61 . 108.2 no
C3 . C6 . H62 . 110.7 no
H61 . C6 . H62 . 108.8 no
C3 . C6 . H63 . 110.2 no
H61 . C6 . H63 . 108.7 no
H62 . C6 . H63 . 110.2 no
P2 . C7 . C8 . 111.29(15) yes
P2 . C7 . H71 . 113.5 no
C8 . C7 . H71 . 110.9 no
P2 . C7 . H72 . 106.2 no
C8 . C7 . H72 . 106.1 no
H71 . C7 . H72 . 108.5 no
C7 . C8 . N9 . 115.78(19) yes
C7 . C8 . C13 . 123.7(2) yes
N9 . C8 . C13 . 120.5(2) yes
Ru1 . N9 . C8 . 122.75(15) yes
Ru1 . N9 . C10 . 117.25(15) yes
C8 . N9 . C10 . 120.0(2) yes
N9 . C10 . C11 . 121.3(2) yes
N9 . C10 . C14 . 114.5(2) yes
C11 . C10 . C14 . 124.0(2) yes
C10 . C11 . C12 . 119.0(2) yes
C10 . C11 . H111 . 119.9 no
C12 . C11 . H111 . 121.1 no
C11 . C12 . C13 . 119.4(2) yes
C11 . C12 . H121 . 119.0 no
C13 . C12 . H121 . 121.7 no
C8 . C13 . C12 . 119.6(2) yes
C8 . C13 . H131 . 119.3 no
C12 . C13 . H131 . 121.1 no
C10 . C14 . N15 . 113.01(19) yes
C10 . C14 . H141 . 107.9 no
N15 . C14 . H141 . 107.8 no
C10 . C14 . H142 . 109.5 no
N15 . C14 . H142 . 109.4 no
H141 . C14 . H142 . 109.2 no
C14 . N15 . Ru1 . 107.15(14) yes
C14 . N15 . C16 . 112.6(2) yes
Ru1 . N15 . C16 . 117.84(15) yes
C14 . N15 . H5 . 105.6 no
Ru1 . N15 . H5 . 106.6 no
C16 . N15 . H5 . 106.2 no
N15 . C16 . C17 . 111.0(2) yes
N15 . C16 . H161 . 107.4 no
C17 . C16 . H161 . 110.3 no
N15 . C16 . H162 . 108.0 no
C17 . C16 . H162 . 110.1 no
H161 . C16 . H162 . 110.0 no
C16 . C17 . H171 . 108.7 no
C16 . C17 . H172 . 110.8 no
H171 . C17 . H172 . 109.5 no
C16 . C17 . H173 . 109.8 no
H171 . C17 . H173 . 108.9 no
H172 . C17 . H173 . 109.2 no
P2 . C18 . C19 . 106.30(16) yes
P2 . C18 . C20 . 109.42(17) yes
C19 . C18 . C20 . 108.2(2) yes
P2 . C18 . C21 . 115.37(17) yes
C19 . C18 . C21 . 107.6(2) yes
C20 . C18 . C21 . 109.7(2) yes
C18 . C19 . H191 . 108.6 no
C18 . C19 . H192 . 111.6 no
H191 . C19 . H192 . 107.9 no
C18 . C19 . H193 . 111.8 no
H191 . C19 . H193 . 107.1 no
H192 . C19 . H193 . 109.6 no
C18 . C20 . H201 . 109.4 no
C18 . C20 . H202 . 112.0 no
H201 . C20 . H202 . 107.8 no
C18 . C20 . H203 . 111.1 no
H201 . C20 . H203 . 108.8 no
H202 . C20 . H203 . 107.5 no
C18 . C21 . H211 . 107.8 no
C18 . C21 . H212 . 112.1 no
H211 . C21 . H212 . 108.7 no
C18 . C21 . H213 . 110.9 no
H211 . C21 . H213 . 108.3 no
H212 . C21 . H213 . 108.9 no
Ru1 . C22 . O23 . 178.1(2) yes
C26 . C24 . C29 . 119.68(4) yes
C26 . C24 . H241 . 120.3 no
C29 . C24 . H241 . 120.0 no
C27 . C25 . C29 . 119.54(6) yes
C27 . C25 . C30 . 119.51(6) yes
C29 . C25 . C30 . 119.64(4) yes
C24 . C26 . C28 . 119.67(4) yes
C24 . C26 . H261 . 119.5 no
C28 . C26 . H261 . 120.7 no
C25 . C27 . H271 . 109.7 no
C25 . C27 . H272 . 108.9 no
H271 . C27 . H272 . 110.2 no
C25 . C27 . H273 . 108.9 no
H271 . C27 . H273 . 109.3 no
H272 . C27 . H273 . 109.8 no
C26 . C28 . C30 . 119.69(4) yes
C26 . C28 . H281 . 120.0 no
C30 . C28 . H281 . 120.2 no
C24 . C29 . C25 . 119.64(4) yes
C24 . C29 . H291 . 119.8 no
C25 . C29 . H291 . 120.5 no
C28 . C30 . C25 . 119.65(4) yes
C28 . C30 . H301 . 120.8 no
C25 . C30 . H301 . 119.5 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C5 . H52 . C21 . 133 0.95 2.57 3.295(5) yes


# looking for ARCHIVE-HKL.CIF 

####################################################################### 
# 
# 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_arcRuPNNHOEt
_audit_block_doi                 10.5517/ccdc.csd.cc2723hy
_database_code_depnum_ccdc_archive 'CCDC 2057609'
loop_
_audit_author_name
_audit_author_address
'Anthony Chianese'
;Colgate University
United States of America
;
_audit_update_record             
;
2021-01-20 deposited with the CCDC.	2021-05-24 downloaded from the CCDC.
;

_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_source_voltage           50
_diffrn_source_current           40
_diffrn_standards_number         2
_diffrn_standards_interval_count 50
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        <2%
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_cell_length_a                   8.50521(15)
_cell_length_b                   18.8207(4)
_cell_length_c                   15.7287(3)
_cell_angle_alpha                90.0
_cell_angle_beta                 91.0946(16)
_cell_angle_gamma                90.0
_cell_volume                     2517.30(8)
_cell_formula_units_Z            4.00000
_cell_measurement_temperature    110.2(2)
_cell_measurement_reflns_used    15068
_cell_measurement_theta_min      4.0310
_cell_measurement_theta_max      29.3610
_cell_oxdiff_length_a            8.5036(2)
_cell_oxdiff_length_b            18.8230(4)
_cell_oxdiff_length_c            15.7300(4)
_cell_oxdiff_angle_alpha         90.0129(19)
_cell_oxdiff_angle_beta          91.115(2)
_cell_oxdiff_angle_gamma         89.981(2)
_cell_oxdiff_volume              2517.30(11)
_cell_oxdiff_measurement_reflns_used 15068
_exptl_crystal_size_max          0.4998
_exptl_crystal_size_mid          0.3487
_exptl_crystal_size_min          0.2459
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0 1 1 0.1229 -0.0001 0.9973 0.9974 -0.0546 -0.0213 0.0011
-7 -15 13 0.2048 -6.9812 -14.9701 12.9645 0.2129 -0.7303 0.6380
5 -12 17 0.2344 4.9875 -11.9795 16.9602 -0.3404 0.0833 0.9228
-5 12 -17 0.2344 -4.9875 11.9795 -16.9602 0.3404 -0.0833 -0.9228
8 16 8 0.2019 7.9780 15.9598 7.9827 -0.8807 0.4073 -0.0433
3 9 -20 0.1807 2.9921 8.9867 -19.9484 0.2640 0.5781 -0.7574
-4 -5 20 0.1675 -3.9898 -4.9957 19.9477 -0.3358 -0.6627 0.6260
1 6 22 0.1372 0.9964 5.9780 21.9444 -0.8242 -0.3541 0.4855
-1 19 -15 0.1927 -0.9984 18.9625 -14.9637 -0.0162 0.1605 -0.9742
4 24 -8 0.1534 3.9881 23.9480 -7.9793 -0.4977 0.3898 -0.8062
-1 0 0 0.2475 -0.9974 0.0001 -0.0005 0.0300 -0.0747 -0.0211
1 0 0 0.2475 0.9974 -0.0001 0.0005 -0.0300 0.0747 0.0211
0 -3 2 0.1592 0.0002 -2.9939 1.9951 0.0180 -0.0302 0.1399
0 1 0 0.1554 -0.0001 0.9977 -0.0001 -0.0255 -0.0025 -0.0276
0 -1 -1 0.1229 0.0001 -0.9973 -0.9974 0.0546 0.0213 -0.0011
-8 -16 -8 0.2019 -7.9780 -15.9598 -7.9827 0.8807 -0.4073 0.0433
_exptl_absorpt_coefficient_mu    0.709
_exptl_absorpt_correction_T_min  0.737
_exptl_absorpt_correction_T_max  0.858
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      110.2(2)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Ruby
_diffrn_detector_area_resol_mean 10.3533
_diffrn_reflns_number            28839
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_sigmaI/netI    0.0500
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.8872
_diffrn_reflns_theta_max         29.4929
_diffrn_measured_fraction_theta_max 0.8977
_diffrn_reflns_theta_full        26.3154
_diffrn_measured_fraction_theta_full 0.9957
_diffrn_orient_matrix_UB_11      -0.0300959000
_diffrn_orient_matrix_UB_12      -0.0255129000
_diffrn_orient_matrix_UB_13      -0.0292427000
_diffrn_orient_matrix_UB_21      0.0748906000
_diffrn_orient_matrix_UB_22      -0.0024789000
_diffrn_orient_matrix_UB_23      -0.0188633000
_diffrn_orient_matrix_UB_31      0.0211152000
_diffrn_orient_matrix_UB_32      -0.0276212000
_diffrn_orient_matrix_UB_33      0.0286901000
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -65.00   38.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       11.2958  -37.0000 -180.0000 103

#__ type_ start__ end____ width___ exp.time_
  2 omega  -15.00   87.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       11.2958   37.0000    0.0000 102

#__ type_ start__ end____ width___ exp.time_
  3 omega  -42.00   62.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -12.0770   57.0000   90.0000 104

#__ type_ start__ end____ width___ exp.time_
  4 omega  -35.00   93.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       11.2958   19.0000 -150.0000 128

;
_diffrn_measurement_method       'ω scans'
_reflns_odcompleteness_completeness 99.57
_reflns_odcompleteness_theta     26.32
_reflns_odcompleteness_iscentric 1
_chemical_oxdiff_formula         'Ru P O3 N2 C22 H40'
_audit_creation_date             2020-12-02
_audit_creation_method           CRYSTALS_ver_14.61_build_6720

_oxford_structure_analysis_title '20200731 RuPNNHOEt from pentane 110K faces i'
_chemical_name_systematic        ?
_chemical_melting_point          ?

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1 '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,-z+1/2
x+1/2,-y+1/2,z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ru -1.2594 0.8363 19.2674 0.8085 12.9182 8.4347 4.8634 24.7997 1.5676 94.2928
5.3787 'International Tables Vol C 4.2.6.8 and 6.1.1.4'

# Given Formula = C22 H40 N2 O3 P1 Ru1 
# Dc =      1.35 Fooo =   1076.00 Mu =      7.09 M =    512.62
# Found Formula = C22 H43 N2 O3 P1 Ru1 
# Dc =      1.36 FOOO =   1088.00 Mu =      7.10 M =    515.64

_chemical_formula_sum            'C22 H43 N2 O3 P1 Ru1'
_chemical_formula_moiety         'C22 H43 N2 O3 P1 Ru1'
_chemical_compound_source        ?
_chemical_formula_weight         515.64



_exptl_crystal_description       block
_exptl_crystal_colour            yellow

_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1088

_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_reflns_number_total             6294
_reflns_limit_h_min              -11
_reflns_limit_h_max              11
_reflns_limit_k_min              0
_reflns_limit_k_max              25
_reflns_limit_l_min              0
_reflns_limit_l_max              21

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.69
_refine_diff_density_max         0.62


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_refine_reflns_threshold_expression_ref I>-10.0\s(I)
_refine_ls_number_restraints     0
_refine_ls_number_parameters     262
_refine_ls_number_reflns         6294
_oxford_refine_ls_R_factor_ref   0.0346
_refine_ls_wR_factor_ref         0.0588
_refine_ls_goodness_of_fit_ref   1.0197
_refine_ls_shift/su_max          0.0017245
_refine_ls_shift/su_mean         0.0000542


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        6294
_refine_ls_R_factor_all          0.0346
_refine_ls_wR_factor_all         0.0588

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                5427
_refine_ls_R_factor_gt           0.0257
_refine_ls_wR_factor_gt          0.0529


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    noref #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.02P)² + 2.46P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Ru1 Ru 0.814180(15) 0.360038(7) 0.281496(9) 0.0124 1.0000 Uani . . . . . .
P2 P 0.67559(5) 0.29852(2) 0.37877(3) 0.0137 1.0000 Uani . . . . . .
C3 C 0.4858(2) 0.25245(10) 0.34924(12) 0.0198 1.0000 Uani . . . . . .
C4 C 0.5228(2) 0.18013(11) 0.30955(14) 0.0286 1.0000 Uani . . . . . .
C5 C 0.3696(2) 0.24293(11) 0.42215(14) 0.0268 1.0000 Uani . . . . . .
C6 C 0.4046(2) 0.29827(12) 0.28077(14) 0.0313 1.0000 Uani . . . . . .
C7 C 0.7954(2) 0.24055(10) 0.45401(12) 0.0179 1.0000 Uani . . . . . .
C8 C 0.6995(2) 0.20018(11) 0.51968(13) 0.0247 1.0000 Uani . . . . . .
C9 C 0.8929(2) 0.18753(10) 0.40239(13) 0.0234 1.0000 Uani . . . . . .
C10 C 0.9095(2) 0.28952(10) 0.50264(12) 0.0218 1.0000 Uani . . . . . .
C11 C 0.6070(2) 0.37262(9) 0.44676(12) 0.0171 1.0000 Uani . . . . . .
C12 C 0.71385(19) 0.43622(9) 0.44305(11) 0.0146 1.0000 Uani . . . . . .
N13 N 0.80993(16) 0.43944(8) 0.37574(9) 0.0132 1.0000 Uani . . . . . .
C14 C 0.90273(19) 0.49673(9) 0.36439(11) 0.0146 1.0000 Uani . . . . . .
C15 C 0.9000(2) 0.55378(9) 0.41973(12) 0.0172 1.0000 Uani . . . . . .
C16 C 0.8054(2) 0.54991(10) 0.49034(12) 0.0178 1.0000 Uani . . . . . .
C17 C 0.7120(2) 0.49062(10) 0.50293(11) 0.0167 1.0000 Uani . . . . . .
C18 C 1.0130(2) 0.49204(10) 0.29122(11) 0.0172 1.0000 Uani . . . . . .
N19 N 0.94884(16) 0.44469(8) 0.22405(9) 0.0144 1.0000 Uani . . . . . .
C20 C 1.0668(2) 0.42698(10) 0.15950(12) 0.0200 1.0000 Uani . . . . . .
C21 C 1.1284(2) 0.49043(11) 0.11072(13) 0.0260 1.0000 Uani . . . . . .
O22 O 0.63267(15) 0.42724(7) 0.22103(8) 0.0178 1.0000 Uani . . . . . .
C23 C 0.5659(2) 0.41437(11) 0.13994(12) 0.0249 1.0000 Uani . . . . . .
C24 C 0.6544(4) 0.44756(19) 0.06956(16) 0.0651 1.0000 Uani . . . . . .
C25 C 0.8240(2) 0.28850(10) 0.20245(12) 0.0194 1.0000 Uani . . . . . .
O26 O 0.83048(19) 0.24252(8) 0.15363(9) 0.0325 1.0000 Uani . . . . . .
O27 O 0.44063(16) 0.49945(7) 0.30819(9) 0.0258 1.0000 Uani . . . . . .
C28 C 0.5026(2) 0.56944(11) 0.30833(13) 0.0234 1.0000 Uani . . . . . .
C29 C 0.3753(2) 0.62251(11) 0.28755(14) 0.0285 1.0000 Uani . . . . . .
H41 H 0.4282 0.1611 0.2843 0.0427 1.0000 Uiso . . . . . .
H42 H 0.5616 0.1471 0.3518 0.0425 1.0000 Uiso . . . . . .
H43 H 0.5988 0.1849 0.2657 0.0427 1.0000 Uiso . . . . . .
H51 H 0.2723 0.2241 0.3998 0.0391 1.0000 Uiso . . . . . .
H52 H 0.3478 0.2865 0.4496 0.0400 1.0000 Uiso . . . . . .
H53 H 0.4070 0.2110 0.4637 0.0401 1.0000 Uiso . . . . . .
H61 H 0.3051 0.2767 0.2646 0.0463 1.0000 Uiso . . . . . .
H62 H 0.3863 0.3457 0.3012 0.0465 1.0000 Uiso . . . . . .
H63 H 0.4672 0.2997 0.2320 0.0460 1.0000 Uiso . . . . . .
H81 H 0.7718 0.1782 0.5594 0.0364 1.0000 Uiso . . . . . .
H82 H 0.6315 0.2324 0.5509 0.0360 1.0000 Uiso . . . . . .
H83 H 0.6366 0.1636 0.4924 0.0362 1.0000 Uiso . . . . . .
H91 H 0.9615 0.1616 0.4413 0.0352 1.0000 Uiso . . . . . .
H92 H 0.9570 0.2118 0.3627 0.0345 1.0000 Uiso . . . . . .
H93 H 0.8274 0.1540 0.3724 0.0347 1.0000 Uiso . . . . . .
H101 H 0.9833 0.2615 0.5348 0.0322 1.0000 Uiso . . . . . .
H102 H 0.8543 0.3199 0.5410 0.0326 1.0000 Uiso . . . . . .
H103 H 0.9699 0.3186 0.4647 0.0331 1.0000 Uiso . . . . . .
H111 H 0.5928 0.3582 0.5049 0.0221 1.0000 Uiso . . . . . .
H112 H 0.5054 0.3870 0.4231 0.0206 1.0000 Uiso . . . . . .
H151 H 0.9618 0.5942 0.4093 0.0208 1.0000 Uiso . . . . . .
H161 H 0.8063 0.5869 0.5291 0.0208 1.0000 Uiso . . . . . .
H171 H 0.6477 0.4877 0.5499 0.0198 1.0000 Uiso . . . . . .
H181 H 1.0326 0.5388 0.2693 0.0207 1.0000 Uiso . . . . . .
H182 H 1.1126 0.4722 0.3119 0.0203 1.0000 Uiso . . . . . .
H201 H 1.1529 0.4029 0.1876 0.0242 1.0000 Uiso . . . . . .
H202 H 1.0192 0.3949 0.1197 0.0235 1.0000 Uiso . . . . . .
H211 H 1.1931 0.4740 0.0652 0.0386 1.0000 Uiso . . . . . .
H212 H 1.1897 0.5210 0.1465 0.0389 1.0000 Uiso . . . . . .
H213 H 1.0425 0.5161 0.0853 0.0382 1.0000 Uiso . . . . . .
H231 H 0.4579 0.4329 0.1370 0.0321 1.0000 Uiso . . . . . .
H232 H 0.5592 0.3632 0.1310 0.0302 1.0000 Uiso . . . . . .
H241 H 0.5985 0.4402 0.0161 0.0962 1.0000 Uiso . . . . . .
H242 H 0.6563 0.4982 0.0822 0.0970 1.0000 Uiso . . . . . .
H243 H 0.7601 0.4289 0.0675 0.0978 1.0000 Uiso . . . . . .
H281 H 0.5495 0.5807 0.3640 0.0285 1.0000 Uiso . . . . . .
H282 H 0.5854 0.5730 0.2659 0.0281 1.0000 Uiso . . . . . .
H291 H 0.4128 0.6706 0.2930 0.0426 1.0000 Uiso . . . . . .
H292 H 0.2896 0.6166 0.3257 0.0425 1.0000 Uiso . . . . . .
H293 H 0.3361 0.6155 0.2304 0.0427 1.0000 Uiso . . . . . .
H1 H 0.8726 0.4678 0.1991 0.0209 1.0000 Uiso . . . . . .
H2 H 0.9707 0.3198 0.3148 0.0500 1.0000 Uiso . . . . . .
H3 H 0.5003 0.4747 0.2803 0.0391 1.0000 Uiso . . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          3.513(18)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ru1 . P2 . 2.2671(5) yes
Ru1 . N13 . 2.1056(14) yes
Ru1 . N19 . 2.1693(14) yes
Ru1 . O22 . 2.1980(12) yes
Ru1 . C25 . 1.8357(19) yes
Ru1 . H2 . 1.610 no
P2 . C3 . 1.8828(18) yes
P2 . C7 . 1.8927(18) yes
P2 . C11 . 1.8580(18) yes
C3 . C4 . 1.533(3) yes
C3 . C5 . 1.539(3) yes
C3 . C6 . 1.534(3) yes
C4 . H41 . 0.961 no
C4 . H42 . 0.963 no
C4 . H43 . 0.958 no
C5 . H51 . 0.960 no
C5 . H52 . 0.948 no
C5 . H53 . 0.939 no
C6 . H61 . 0.968 no
C6 . H62 . 0.963 no
C6 . H63 . 0.942 no
C7 . C8 . 1.530(3) yes
C7 . C9 . 1.539(3) yes
C7 . C10 . 1.533(3) yes
C8 . H81 . 0.962 no
C8 . H82 . 0.976 no
C8 . H83 . 0.968 no
C9 . H91 . 0.969 no
C9 . H92 . 0.953 no
C9 . H93 . 0.959 no
C10 . H101 . 0.957 no
C10 . H102 . 0.960 no
C10 . H103 . 0.965 no
C11 . C12 . 1.505(2) yes
C11 . H111 . 0.963 no
C11 . H112 . 0.973 no
C12 . N13 . 1.351(2) yes
C12 . C17 . 1.392(2) yes
N13 . C14 . 1.350(2) yes
C14 . C15 . 1.383(3) yes
C14 . C18 . 1.501(2) yes
C15 . C16 . 1.386(3) yes
C15 . H151 . 0.941 no
C16 . C17 . 1.386(3) yes
C16 . H161 . 0.926 no
C17 . H171 . 0.929 no
C18 . N19 . 1.478(2) yes
C18 . H181 . 0.961 no
C18 . H182 . 0.976 no
N19 . C20 . 1.479(2) yes
N19 . H1 . 0.868 no
C20 . C21 . 1.518(3) yes
C20 . H201 . 0.961 no
C20 . H202 . 0.955 no
C21 . H211 . 0.962 no
C21 . H212 . 0.954 no
C21 . H213 . 0.957 no
O22 . C23 . 1.407(2) yes
C23 . C24 . 1.488(3) yes
C23 . H231 . 0.983 no
C23 . H232 . 0.974 no
C24 . H241 . 0.968 no
C24 . H242 . 0.973 no
C24 . H243 . 0.966 no
C25 . O26 . 1.159(2) yes
O27 . C28 . 1.419(2) yes
O27 . H3 . 0.822 no
C28 . C29 . 1.505(3) yes
C28 . H281 . 0.978 no
C28 . H282 . 0.982 no
C29 . H291 . 0.963 no
C29 . H292 . 0.960 no
C29 . H293 . 0.962 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
P2 . Ru1 . N13 . 82.60(4) yes
P2 . Ru1 . N19 . 160.32(4) yes
N13 . Ru1 . N19 . 77.78(5) yes
P2 . Ru1 . O22 . 102.47(4) yes
N13 . Ru1 . O22 . 82.81(5) yes
N19 . Ru1 . O22 . 76.66(5) yes
P2 . Ru1 . C25 . 96.52(6) yes
N13 . Ru1 . C25 . 177.40(7) yes
N19 . Ru1 . C25 . 103.02(7) yes
O22 . Ru1 . C25 . 99.77(7) yes
P2 . Ru1 . H2 . 88.7 no
N13 . Ru1 . H2 . 97.4 no
N19 . Ru1 . H2 . 92.3 no
O22 . Ru1 . H2 . 168.7 no
C25 . Ru1 . H2 . 80.1 no
Ru1 . P2 . C3 . 121.54(6) yes
Ru1 . P2 . C7 . 115.83(6) yes
C3 . P2 . C7 . 109.73(8) yes
Ru1 . P2 . C11 . 100.25(6) yes
C3 . P2 . C11 . 102.16(8) yes
C7 . P2 . C11 . 104.12(8) yes
P2 . C3 . C4 . 109.12(13) yes
P2 . C3 . C5 . 115.44(13) yes
C4 . C3 . C5 . 109.89(16) yes
P2 . C3 . C6 . 106.66(12) yes
C4 . C3 . C6 . 107.86(17) yes
C5 . C3 . C6 . 107.57(16) yes
C3 . C4 . H41 . 108.8 no
C3 . C4 . H42 . 111.2 no
H41 . C4 . H42 . 108.6 no
C3 . C4 . H43 . 110.8 no
H41 . C4 . H43 . 108.0 no
H42 . C4 . H43 . 109.3 no
C3 . C5 . H51 . 109.4 no
C3 . C5 . H52 . 111.9 no
H51 . C5 . H52 . 108.2 no
C3 . C5 . H53 . 112.3 no
H51 . C5 . H53 . 107.2 no
H52 . C5 . H53 . 107.7 no
C3 . C6 . H61 . 109.2 no
C3 . C6 . H62 . 111.1 no
H61 . C6 . H62 . 109.3 no
C3 . C6 . H63 . 109.5 no
H61 . C6 . H63 . 107.7 no
H62 . C6 . H63 . 110.0 no
P2 . C7 . C8 . 114.88(13) yes
P2 . C7 . C9 . 109.45(13) yes
C8 . C7 . C9 . 109.49(15) yes
P2 . C7 . C10 . 107.08(12) yes
C8 . C7 . C10 . 107.61(15) yes
C9 . C7 . C10 . 108.10(15) yes
C7 . C8 . H81 . 108.1 no
C7 . C8 . H82 . 111.1 no
H81 . C8 . H82 . 108.5 no
C7 . C8 . H83 . 110.6 no
H81 . C8 . H83 . 108.8 no
H82 . C8 . H83 . 109.7 no
C7 . C9 . H91 . 108.5 no
C7 . C9 . H92 . 110.8 no
H91 . C9 . H92 . 108.1 no
C7 . C9 . H93 . 111.9 no
H91 . C9 . H93 . 108.4 no
H92 . C9 . H93 . 109.1 no
C7 . C10 . H101 . 109.6 no
C7 . C10 . H102 . 111.0 no
H101 . C10 . H102 . 108.6 no
C7 . C10 . H103 . 111.8 no
H101 . C10 . H103 . 106.8 no
H102 . C10 . H103 . 108.9 no
P2 . C11 . C12 . 112.24(12) yes
P2 . C11 . H111 . 112.4 no
C12 . C11 . H111 . 110.4 no
P2 . C11 . H112 . 105.9 no
C12 . C11 . H112 . 107.2 no
H111 . C11 . H112 . 108.3 no
C11 . C12 . N13 . 116.15(15) yes
C11 . C12 . C17 . 122.99(16) yes
N13 . C12 . C17 . 120.81(16) yes
Ru1 . N13 . C12 . 122.59(11) yes
Ru1 . N13 . C14 . 117.12(11) yes
C12 . N13 . C14 . 120.21(15) yes
N13 . C14 . C15 . 121.34(16) yes
N13 . C14 . C18 . 115.45(15) yes
C15 . C14 . C18 . 123.14(16) yes
C14 . C15 . C16 . 118.74(16) yes
C14 . C15 . H151 . 120.1 no
C16 . C15 . H151 . 121.1 no
C15 . C16 . C17 . 119.99(16) yes
C15 . C16 . H161 . 119.4 no
C17 . C16 . H161 . 120.6 no
C12 . C17 . C16 . 118.80(16) yes
C12 . C17 . H171 . 120.5 no
C16 . C17 . H171 . 120.6 no
C14 . C18 . N19 . 110.85(14) yes
C14 . C18 . H181 . 109.7 no
N19 . C18 . H181 . 111.1 no
C14 . C18 . H182 . 108.6 no
N19 . C18 . H182 . 108.2 no
H181 . C18 . H182 . 108.3 no
C18 . N19 . Ru1 . 109.61(10) yes
C18 . N19 . C20 . 112.36(13) yes
Ru1 . N19 . C20 . 119.40(11) yes
C18 . N19 . H1 . 106.4 no
Ru1 . N19 . H1 . 99.3 no
C20 . N19 . H1 . 108.3 no
N19 . C20 . C21 . 114.53(15) yes
N19 . C20 . H201 . 108.2 no
C21 . C20 . H201 . 109.6 no
N19 . C20 . H202 . 108.0 no
C21 . C20 . H202 . 108.2 no
H201 . C20 . H202 . 108.2 no
C20 . C21 . H211 . 109.4 no
C20 . C21 . H212 . 111.5 no
H211 . C21 . H212 . 108.6 no
C20 . C21 . H213 . 109.9 no
H211 . C21 . H213 . 107.1 no
H212 . C21 . H213 . 110.2 no
Ru1 . O22 . C23 . 124.15(12) yes
O22 . C23 . C24 . 113.61(17) yes
O22 . C23 . H231 . 110.0 no
C24 . C23 . H231 . 107.6 no
O22 . C23 . H232 . 108.8 no
C24 . C23 . H232 . 109.7 no
H231 . C23 . H232 . 107.0 no
C23 . C24 . H241 . 109.8 no
C23 . C24 . H242 . 105.4 no
H241 . C24 . H242 . 108.9 no
C23 . C24 . H243 . 110.9 no
H241 . C24 . H243 . 111.2 no
H242 . C24 . H243 . 110.5 no
Ru1 . C25 . O26 . 178.86(17) yes
C28 . O27 . H3 . 107.1 no
O27 . C28 . C29 . 110.51(15) yes
O27 . C28 . H281 . 110.3 no
C29 . C28 . H281 . 109.3 no
O27 . C28 . H282 . 109.5 no
C29 . C28 . H282 . 109.3 no
H281 . C28 . H282 . 107.9 no
C28 . C29 . H291 . 111.6 no
C28 . C29 . H292 . 109.8 no
H291 . C29 . H292 . 107.9 no
C28 . C29 . H293 . 110.3 no
H291 . C29 . H293 . 108.7 no
H292 . C29 . H293 . 108.4 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C17 . H171 . O27 2_666 160 0.93 2.38 3.270(3) yes
O27 . H3 . O22 . 177 0.82 1.72 2.546(3) yes
O27 . H3 . C23 . 149 0.82 2.55 3.288(3) yes


# looking for ARCHIVE-HKL.CIF 

