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

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

data_sch_TH_006_JY12_2
_database_code_depnum_ccdc_archive 'CCDC 1872105'

# sch_TH_006_JY12_2

_audit_update_record             
;
2018-10-09 deposited with the CCDC.
2019-01-21 downloaded from the CCDC.
;
_audit_creation_date             12-04-10
_audit_creation_method           CRYSTALS_ver_14.23

_oxford_structure_analysis_title 'sch_TH_006_JY12_2 At 9: 4 on 10/ 4'

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


_chemical_name_systematic        #IUPAC name, in full
;
?
;
_chemical_melting_point          ?

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


_exptl_special_details           
; 
?
;
_refine_special_details          
; 
? 
;

#====================================================================== 
_cell_length_a                   13.4693(2)
_cell_length_b                   14.5628(2)
_cell_length_c                   16.6475(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3265.42(8)

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21 '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x+1/2,-y+1/2,-z
-x,y+1/2,-z+1/2
-x+1/2,-y,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'
B 0.0013 0.0007 2.0545 23.2185 1.3326 1.0210 1.0979 60.3498 0.7068 0.1403
-0.1932 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ir -1.4442 7.9887 27.3049 1.5928 16.7296 8.8655 15.6115 0.4179 5.8338 45.0011
11.4722 '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'
S 0.1246 0.1234 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C29 H35 B1 Ir1 N8 O1 P1 S2 
# Dc =      1.65 Fooo =   1608.00 Mu =     43.03 M =    809.79
# Found Formula = C29 H35 B1 Ir1 N8 O1 P1 S2 
# Dc =      1.65 FOOO =   1608.00 Mu =     43.03 M =    809.79

_chemical_formula_sum            'C29 H35 B1 Ir1 N8 O1 P1 S2'
_chemical_formula_moiety         'C29 H35 B1 Ir1 N8 O1 P1 S2'
_chemical_compound_source        ?
_chemical_formula_weight         809.79


_cell_measurement_reflns_used    32533
_cell_measurement_theta_min      3
_cell_measurement_theta_max      27
_cell_measurement_temperature    200

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_min          0.050
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_max          0.190

_exptl_crystal_density_diffrn    1.647
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1608
_exptl_absorpt_coefficient_mu    4.303

# =======  A B S O R P T I O N   C O R R E C T I O N   ==============
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
6 5 1 0.010
-7 -5 -1 0.040
2 -4 -1 0.030
-5 6 2 0.060
0 0 1 0.110
0 0 -1 0.080
2 -3 4 0.090
-4 5 -3 0.040


_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.622
_exptl_absorpt_correction_T_max  0.810
_exptl_absorpt_process_details   
;
via Gaussian method (Coppens, 1970) implemented in maXus (2000)
;
# =======  E N D  A B S O R P T I O N   C O R R E C T I O N   ======= 


_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       'φ and ω scans with CCD'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_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    
;
ORTEP-3 for Windows, v. 2.02, 
Based on ORTEP-III (v1.03) by C.K. Johnson and M.N. Burnett.
;

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      200
_diffrn_reflns_number            56010
_reflns_number_total             7479
_diffrn_reflns_av_R_equivalents  0.049
# Number of reflections without Friedels Law is 7479 
# Number of reflections with Friedels Law is 4166 
# Theoretical number of reflections is about 3745 


_diffrn_reflns_theta_min         2.797
_diffrn_reflns_theta_max         27.486
_diffrn_measured_fraction_theta_max 0.999

_diffrn_reflns_theta_full        27.486
_diffrn_measured_fraction_theta_full 0.999


_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_reflns_limit_h_min              -17
_reflns_limit_h_max              17
_reflns_limit_k_min              0
_reflns_limit_k_max              18
_reflns_limit_l_min              0
_reflns_limit_l_max              21

_oxford_diffrn_Wilson_B_factor   2.09
_oxford_diffrn_Wilson_scale      59.29

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

_refine_diff_density_min         -1.71
_refine_diff_density_max         1.02


# 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_reflns_threshold_expression_ref I>-10.0\s(I)
_refine_ls_number_reflns         7459
_refine_ls_number_restraints     0
_refine_ls_number_parameters     397
_oxford_refine_ls_R_factor_ref   0.0309
_refine_ls_wR_factor_ref         0.0571
_refine_ls_goodness_of_fit_ref   1.0078
_refine_ls_shift/su_max          0.0061187
_refine_ls_shift/su_mean         0.0001333


# The values computed from all data 
_oxford_reflns_number_all        7459
_refine_ls_R_factor_all          0.0309
_refine_ls_wR_factor_all         0.0571

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                6889
_refine_ls_R_factor_gt           0.0263
_refine_ls_wR_factor_gt          0.0554

_refine_ls_abs_structure_Flack   -0.019(5)
_refine_ls_abs_structure_details 'Flack (1983), 3313 Friedel-pairs'
# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration ad


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    mixed # none, undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.03P)² + 2.57P] 
 ,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
Ir1 Ir 0.768786(11) 0.386036(10) 0.649873(8) 0.0250 1.0000 Uani . . . . . .
S1 S 0.77294(9) 0.48051(7) 0.77252(5) 0.0323 1.0000 Uani . . . . . .
S2 S 0.94468(8) 0.41058(8) 0.62596(6) 0.0341 1.0000 Uani . . . . . .
P1 P 0.80750(8) 0.24591(7) 0.71975(6) 0.0252 1.0000 Uani . . . . . .
O1 O 0.5479(2) 0.3691(3) 0.6455(2) 0.0550 1.0000 Uani . . . . . .
N12 N 0.7351(2) 0.59159(19) 0.64666(18) 0.0263 1.0000 Uani . . . . . .
N13 N 0.7090(3) 0.6802(2) 0.6301(2) 0.0333 1.0000 Uani . . . . . .
N14 N 0.7048(3) 0.7247(2) 0.6968(2) 0.0311 1.0000 Uani . . . . . .
N15 N 0.7285(3) 0.6662(2) 0.75737(18) 0.0286 1.0000 Uani . . . . . .
N22 N 0.8458(3) 0.5326(2) 0.53599(19) 0.0279 1.0000 Uani . . . . . .
N23 N 0.8597(3) 0.5929(2) 0.4748(2) 0.0347 1.0000 Uani . . . . . .
N24 N 0.9516(3) 0.5914(2) 0.4535(2) 0.0359 1.0000 Uani . . . . . .
N25 N 0.9997(3) 0.5293(2) 0.5016(2) 0.0319 1.0000 Uani . . . . . .
C1 C 0.6326(3) 0.3753(3) 0.6488(3) 0.0364 1.0000 Uani . . . . . .
C11 C 0.7464(3) 0.5813(2) 0.7265(2) 0.0261 1.0000 Uani . . . . . .
C21 C 0.9327(3) 0.4923(3) 0.5535(2) 0.0277 1.0000 Uani . . . . . .
C111 C 0.6980(3) 0.1883(3) 0.7627(2) 0.0290 1.0000 Uani . . . . . .
C112 C 0.6283(3) 0.2422(3) 0.8036(3) 0.0316 1.0000 Uani . . . . . .
C113 C 0.5464(3) 0.2028(3) 0.8388(3) 0.0371 1.0000 Uani . . . . . .
C114 C 0.5321(3) 0.1084(4) 0.8352(3) 0.0438 1.0000 Uani . . . . . .
C115 C 0.5998(4) 0.0551(3) 0.7936(3) 0.0427 1.0000 Uani . . . . . .
C116 C 0.6828(3) 0.0942(3) 0.7584(2) 0.0345 1.0000 Uani . . . . . .
C121 C 0.8894(3) 0.2609(3) 0.8068(2) 0.0275 1.0000 Uani . . . . . .
C122 C 0.8533(3) 0.2798(3) 0.8836(3) 0.0352 1.0000 Uani . . . . . .
C123 C 0.9181(4) 0.2923(3) 0.9474(3) 0.0420 1.0000 Uani . . . . . .
C124 C 1.0196(4) 0.2879(3) 0.9359(3) 0.0456 1.0000 Uani . . . . . .
C125 C 1.0563(4) 0.2736(4) 0.8593(3) 0.0498 1.0000 Uani . . . . . .
C126 C 0.9919(4) 0.2602(4) 0.7953(3) 0.0407 1.0000 Uani . . . . . .
C131 C 0.8726(3) 0.1568(3) 0.6629(2) 0.0276 1.0000 Uani . . . . . .
C132 C 0.9167(3) 0.0814(3) 0.7000(3) 0.0335 1.0000 Uani . . . . . .
C133 C 0.9653(3) 0.0159(3) 0.6548(3) 0.0402 1.0000 Uani . . . . . .
C134 C 0.9716(4) 0.0252(3) 0.5717(3) 0.0433 1.0000 Uani . . . . . .
C135 C 0.9284(4) 0.0987(3) 0.5347(3) 0.0422 1.0000 Uani . . . . . .
C136 C 0.8795(3) 0.1656(3) 0.5790(2) 0.0326 1.0000 Uani . . . . . .
C151 C 0.7227(3) 0.6972(3) 0.8436(2) 0.0353 1.0000 Uani . . . . . .
C152 C 0.8164(4) 0.6669(4) 0.8875(3) 0.0466 1.0000 Uani . . . . . .
C153 C 0.6298(4) 0.6550(4) 0.8789(3) 0.0469 1.0000 Uani . . . . . .
C154 C 0.7163(5) 0.8010(3) 0.8433(3) 0.0554 1.0000 Uani . . . . . .
C251 C 1.1070(3) 0.5073(3) 0.4895(3) 0.0358 1.0000 Uani . . . . . .
C252 C 1.1614(4) 0.5230(4) 0.5687(3) 0.0456 1.0000 Uani . . . . . .
C253 C 1.1150(3) 0.4076(3) 0.4623(3) 0.0413 1.0000 Uani . . . . . .
C254 C 1.1487(4) 0.5716(4) 0.4248(3) 0.0519 1.0000 Uani . . . . . .
B1 B 0.7462(3) 0.5133(3) 0.5817(2) 0.0276 1.0000 Uani . . . . . .
H11 H 0.692(3) 0.520(3) 0.537(2) 0.018(9) 1.0000 Uiso . . . . . .
H12 H 0.772(3) 0.331(3) 0.565(2) 0.034(11) 1.0000 Uiso . . . . . .
H1121 H 0.6376 0.3067 0.8070 0.0380 1.0000 Uiso R . . . . .
H1131 H 0.4991 0.2400 0.8659 0.0435 1.0000 Uiso R . . . . .
H1141 H 0.4764 0.0809 0.8608 0.0510 1.0000 Uiso R . . . . .
H1151 H 0.5896 -0.0093 0.7898 0.0497 1.0000 Uiso R . . . . .
H1161 H 0.7289 0.0566 0.7305 0.0394 1.0000 Uiso R . . . . .
H1221 H 0.7837 0.2837 0.8924 0.0420 1.0000 Uiso R . . . . .
H1231 H 0.8924 0.3044 0.9995 0.0499 1.0000 Uiso R . . . . .
H1241 H 1.0637 0.2950 0.9800 0.0527 1.0000 Uiso R . . . . .
H1251 H 1.1260 0.2720 0.8507 0.0594 1.0000 Uiso R . . . . .
H1261 H 1.0180 0.2508 0.7429 0.0479 1.0000 Uiso R . . . . .
H1321 H 0.9132 0.0752 0.7567 0.0397 1.0000 Uiso R . . . . .
H1331 H 0.9947 -0.0357 0.6804 0.0474 1.0000 Uiso R . . . . .
H1341 H 1.0056 -0.0196 0.5407 0.0507 1.0000 Uiso R . . . . .
H1351 H 0.9319 0.1044 0.4779 0.0500 1.0000 Uiso R . . . . .
H1361 H 0.8508 0.2171 0.5527 0.0381 1.0000 Uiso R . . . . .
H1521 H 0.8131 0.6862 0.9419 0.0549 1.0000 Uiso R . . . . .
H1522 H 0.8730 0.6933 0.8626 0.0549 1.0000 Uiso R . . . . .
H1523 H 0.8211 0.6018 0.8854 0.0549 1.0000 Uiso R . . . . .
H1531 H 0.6238 0.6733 0.9335 0.0546 1.0000 Uiso R . . . . .
H1532 H 0.6342 0.5900 0.8760 0.0546 1.0000 Uiso R . . . . .
H1533 H 0.5733 0.6753 0.8498 0.0546 1.0000 Uiso R . . . . .
H1541 H 0.7124 0.8227 0.8970 0.0644 1.0000 Uiso R . . . . .
H1542 H 0.7736 0.8258 0.8181 0.0644 1.0000 Uiso R . . . . .
H1543 H 0.6587 0.8195 0.8146 0.0644 1.0000 Uiso R . . . . .
H2521 H 1.1555 0.5857 0.5837 0.0533 1.0000 Uiso R . . . . .
H2522 H 1.2296 0.5077 0.5627 0.0533 1.0000 Uiso R . . . . .
H2523 H 1.1326 0.4853 0.6091 0.0533 1.0000 Uiso R . . . . .
H2531 H 1.0809 0.4002 0.4128 0.0493 1.0000 Uiso R . . . . .
H2532 H 1.1828 0.3914 0.4555 0.0493 1.0000 Uiso R . . . . .
H2533 H 1.0859 0.3690 0.5019 0.0493 1.0000 Uiso R . . . . .
H2541 H 1.1147 0.5612 0.3756 0.0603 1.0000 Uiso R . . . . .
H2542 H 1.2176 0.5601 0.4175 0.0603 1.0000 Uiso R . . . . .
H2543 H 1.1393 0.6335 0.4411 0.0603 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.14839(3)
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
Ir1 . S1 . 2.4626(9) yes
Ir1 . S2 . 2.4288(11) yes
Ir1 . P1 . 2.4061(10) yes
Ir1 . C1 . 1.841(5) yes
Ir1 . B1 . 2.195(4) yes
Ir1 . H12 . 1.62(4) no
S1 . C11 . 1.694(4) yes
S2 . C21 . 1.701(4) yes
P1 . C111 . 1.841(4) yes
P1 . C121 . 1.834(4) yes
P1 . C131 . 1.830(4) yes
O1 . C1 . 1.146(5) yes
N12 . N13 . 1.366(4) yes
N12 . C11 . 1.347(5) yes
N12 . B1 . 1.578(5) yes
N13 . N14 . 1.287(5) yes
N14 . N15 . 1.358(4) yes
N15 . C11 . 1.360(5) yes
N15 . C151 . 1.506(5) yes
N22 . N23 . 1.357(5) yes
N22 . C21 . 1.342(5) yes
N22 . B1 . 1.568(5) yes
N23 . N24 . 1.288(5) yes
N24 . N25 . 1.369(5) yes
N25 . C21 . 1.361(5) yes
N25 . C251 . 1.494(6) yes
C111 . C112 . 1.401(6) yes
C111 . C116 . 1.387(6) yes
C112 . C113 . 1.375(6) yes
C112 . H1121 . 0.950 no
C113 . C114 . 1.390(7) yes
C113 . H1131 . 0.950 no
C114 . C115 . 1.383(7) yes
C114 . H1141 . 0.950 no
C115 . C116 . 1.385(6) yes
C115 . H1151 . 0.950 no
C116 . H1161 . 0.950 no
C121 . C122 . 1.396(6) yes
C121 . C126 . 1.394(6) yes
C122 . C123 . 1.387(6) yes
C122 . H1221 . 0.950 no
C123 . C124 . 1.382(7) yes
C123 . H1231 . 0.950 no
C124 . C125 . 1.383(7) yes
C124 . H1241 . 0.950 no
C125 . C126 . 1.388(6) yes
C125 . H1251 . 0.950 no
C126 . H1261 . 0.950 no
C131 . C132 . 1.392(6) yes
C131 . C136 . 1.407(6) yes
C132 . C133 . 1.380(6) yes
C132 . H1321 . 0.950 no
C133 . C134 . 1.393(7) yes
C133 . H1331 . 0.950 no
C134 . C135 . 1.365(7) yes
C134 . H1341 . 0.950 no
C135 . C136 . 1.388(6) yes
C135 . H1351 . 0.950 no
C136 . H1361 . 0.950 no
C151 . C152 . 1.523(7) yes
C151 . C153 . 1.513(6) yes
C151 . C154 . 1.514(6) yes
C152 . H1521 . 0.950 no
C152 . H1522 . 0.950 no
C152 . H1523 . 0.950 no
C153 . H1531 . 0.950 no
C153 . H1532 . 0.950 no
C153 . H1533 . 0.950 no
C154 . H1541 . 0.950 no
C154 . H1542 . 0.950 no
C154 . H1543 . 0.950 no
C251 . C252 . 1.525(6) yes
C251 . C253 . 1.524(7) yes
C251 . C254 . 1.535(6) yes
C252 . H2521 . 0.950 no
C252 . H2522 . 0.950 no
C252 . H2523 . 0.950 no
C253 . H2531 . 0.950 no
C253 . H2532 . 0.950 no
C253 . H2533 . 0.950 no
C254 . H2541 . 0.950 no
C254 . H2542 . 0.950 no
C254 . H2543 . 0.950 no
B1 . H11 . 1.05(4) 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
S1 . Ir1 . S2 . 91.81(4) yes
S1 . Ir1 . P1 . 93.90(3) yes
S2 . Ir1 . P1 . 89.58(3) yes
S1 . Ir1 . C1 . 94.49(14) yes
S2 . Ir1 . C1 . 169.34(14) yes
P1 . Ir1 . C1 . 98.55(13) yes
S1 . Ir1 . B1 . 87.71(11) yes
S2 . Ir1 . B1 . 85.77(12) yes
P1 . Ir1 . B1 . 175.13(12) yes
C1 . Ir1 . B1 . 85.89(17) yes
S1 . Ir1 . H12 . 174.9(15) no
S2 . Ir1 . H12 . 84.7(16) no
P1 . Ir1 . H12 . 89.8(14) no
C1 . Ir1 . H12 . 88.4(17) no
B1 . Ir1 . H12 . 88.3(14) no
Ir1 . S1 . C11 . 96.00(12) yes
Ir1 . S2 . C21 . 97.27(14) yes
Ir1 . P1 . C111 . 113.62(13) yes
Ir1 . P1 . C121 . 114.29(14) yes
C111 . P1 . C121 . 103.26(18) yes
Ir1 . P1 . C131 . 117.07(13) yes
C111 . P1 . C131 . 105.16(18) yes
C121 . P1 . C131 . 101.81(18) yes
N13 . N12 . C11 . 109.5(3) yes
N13 . N12 . B1 . 124.6(3) yes
C11 . N12 . B1 . 125.8(3) yes
N12 . N13 . N14 . 108.2(3) yes
N13 . N14 . N15 . 108.3(3) yes
N14 . N15 . C11 . 109.4(3) yes
N14 . N15 . C151 . 120.4(3) yes
C11 . N15 . C151 . 129.9(3) yes
N23 . N22 . C21 . 109.1(3) yes
N23 . N22 . B1 . 126.7(3) yes
C21 . N22 . B1 . 124.2(3) yes
N22 . N23 . N24 . 109.1(3) yes
N23 . N24 . N25 . 107.7(3) yes
N24 . N25 . C21 . 108.7(3) yes
N24 . N25 . C251 . 121.3(3) yes
C21 . N25 . C251 . 129.9(4) yes
Ir1 . C1 . O1 . 177.8(4) yes
N15 . C11 . S1 . 130.9(3) yes
N15 . C11 . N12 . 104.6(3) yes
S1 . C11 . N12 . 124.5(3) yes
S2 . C21 . N25 . 131.7(3) yes
S2 . C21 . N22 . 122.9(3) yes
N25 . C21 . N22 . 105.4(3) yes
P1 . C111 . C112 . 118.0(3) yes
P1 . C111 . C116 . 123.3(3) yes
C112 . C111 . C116 . 118.6(4) yes
C111 . C112 . C113 . 120.8(4) yes
C111 . C112 . H1121 . 119.7 no
C113 . C112 . H1121 . 119.6 no
C112 . C113 . C114 . 120.4(4) yes
C112 . C113 . H1131 . 120.1 no
C114 . C113 . H1131 . 119.5 no
C113 . C114 . C115 . 119.0(4) yes
C113 . C114 . H1141 . 120.5 no
C115 . C114 . H1141 . 120.6 no
C114 . C115 . C116 . 120.9(4) yes
C114 . C115 . H1151 . 119.5 no
C116 . C115 . H1151 . 119.6 no
C111 . C116 . C115 . 120.3(4) yes
C111 . C116 . H1161 . 119.8 no
C115 . C116 . H1161 . 119.9 no
P1 . C121 . C122 . 122.5(3) yes
P1 . C121 . C126 . 119.1(3) yes
C122 . C121 . C126 . 118.2(4) yes
C121 . C122 . C123 . 120.5(4) yes
C121 . C122 . H1221 . 119.7 no
C123 . C122 . H1221 . 119.8 no
C122 . C123 . C124 . 120.7(4) yes
C122 . C123 . H1231 . 119.5 no
C124 . C123 . H1231 . 119.7 no
C123 . C124 . C125 . 119.2(4) yes
C123 . C124 . H1241 . 120.4 no
C125 . C124 . H1241 . 120.4 no
C124 . C125 . C126 . 120.4(5) yes
C124 . C125 . H1251 . 119.7 no
C126 . C125 . H1251 . 119.9 no
C121 . C126 . C125 . 120.8(4) yes
C121 . C126 . H1261 . 119.6 no
C125 . C126 . H1261 . 119.7 no
P1 . C131 . C132 . 122.3(3) yes
P1 . C131 . C136 . 118.7(3) yes
C132 . C131 . C136 . 119.0(4) yes
C131 . C132 . C133 . 120.4(4) yes
C131 . C132 . H1321 . 119.7 no
C133 . C132 . H1321 . 119.9 no
C132 . C133 . C134 . 120.2(4) yes
C132 . C133 . H1331 . 120.1 no
C134 . C133 . H1331 . 119.7 no
C133 . C134 . C135 . 119.9(4) yes
C133 . C134 . H1341 . 120.2 no
C135 . C134 . H1341 . 119.9 no
C134 . C135 . C136 . 120.9(4) yes
C134 . C135 . H1351 . 119.7 no
C136 . C135 . H1351 . 119.4 no
C131 . C136 . C135 . 119.6(4) yes
C131 . C136 . H1361 . 120.2 no
C135 . C136 . H1361 . 120.2 no
N15 . C151 . C152 . 109.1(3) yes
N15 . C151 . C153 . 106.9(3) yes
C152 . C151 . C153 . 112.4(4) yes
N15 . C151 . C154 . 107.4(3) yes
C152 . C151 . C154 . 109.8(4) yes
C153 . C151 . C154 . 111.0(4) yes
C151 . C152 . H1521 . 109.5 no
C151 . C152 . H1522 . 109.8 no
H1521 . C152 . H1522 . 109.5 no
C151 . C152 . H1523 . 109.1 no
H1521 . C152 . H1523 . 109.5 no
H1522 . C152 . H1523 . 109.5 no
C151 . C153 . H1531 . 109.2 no
C151 . C153 . H1532 . 109.5 no
H1531 . C153 . H1532 . 109.5 no
C151 . C153 . H1533 . 109.8 no
H1531 . C153 . H1533 . 109.5 no
H1532 . C153 . H1533 . 109.5 no
C151 . C154 . H1541 . 109.4 no
C151 . C154 . H1542 . 109.6 no
H1541 . C154 . H1542 . 109.5 no
C151 . C154 . H1543 . 109.4 no
H1541 . C154 . H1543 . 109.5 no
H1542 . C154 . H1543 . 109.5 no
N25 . C251 . C252 . 108.5(4) yes
N25 . C251 . C253 . 108.2(4) yes
C252 . C251 . C253 . 111.4(4) yes
N25 . C251 . C254 . 108.5(4) yes
C252 . C251 . C254 . 109.9(4) yes
C253 . C251 . C254 . 110.3(4) yes
C251 . C252 . H2521 . 109.3 no
C251 . C252 . H2522 . 109.8 no
H2521 . C252 . H2522 . 109.5 no
C251 . C252 . H2523 . 109.2 no
H2521 . C252 . H2523 . 109.5 no
H2522 . C252 . H2523 . 109.5 no
C251 . C253 . H2531 . 109.3 no
C251 . C253 . H2532 . 109.9 no
H2531 . C253 . H2532 . 109.5 no
C251 . C253 . H2533 . 109.2 no
H2531 . C253 . H2533 . 109.5 no
H2532 . C253 . H2533 . 109.5 no
C251 . C254 . H2541 . 109.3 no
C251 . C254 . H2542 . 109.8 no
H2541 . C254 . H2542 . 109.5 no
C251 . C254 . H2543 . 109.3 no
H2541 . C254 . H2543 . 109.5 no
H2542 . C254 . H2543 . 109.5 no
N12 . B1 . N22 . 106.5(3) yes
N12 . B1 . Ir1 . 105.6(2) yes
N22 . B1 . Ir1 . 106.5(2) yes
N12 . B1 . H11 . 111(2) no
N22 . B1 . H11 . 104(2) no
Ir1 . B1 . H11 . 123(2) 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
C123 . H1231 . N13 4_665 168.22(13) 0.950 2.578 3.513(6) yes
C125 . H1251 . N14 3_746 162.14(14) 0.950 2.510 3.426(6) yes


_iucr_refine_instruction_details_constraints 
;
#
# Punched on 04/07/12 at 15:40:43
#
#LIST     12                                                                    
BLOCK SCALE IR(1,X'S, U'S) UNTIL B(1) 
CONT H(11,X'S,U[ISO]) 
CONT H(12,X'S,U[ISO]) 
CONT ENANTIO 
RIDE C   ( 112,X'S) H   (1121,X'S) 
RIDE C   ( 113,X'S) H   (1131,X'S) 
RIDE C   ( 114,X'S) H   (1141,X'S) 
RIDE C   ( 115,X'S) H   (1151,X'S) 
RIDE C   ( 116,X'S) H   (1161,X'S) 
RIDE C   ( 122,X'S) H   (1221,X'S) 
RIDE C   ( 123,X'S) H   (1231,X'S) 
RIDE C   ( 124,X'S) H   (1241,X'S) 
RIDE C   ( 125,X'S) H   (1251,X'S) 
RIDE C   ( 126,X'S) H   (1261,X'S) 
RIDE C   ( 132,X'S) H   (1321,X'S) 
RIDE C   ( 133,X'S) H   (1331,X'S) 
RIDE C   ( 134,X'S) H   (1341,X'S) 
RIDE C   ( 135,X'S) H   (1351,X'S) 
RIDE C   ( 136,X'S) H   (1361,X'S) 
RIDE C   ( 152,X'S) H   (1521,X'S) H   (1522,X'S) H   (1523,X'S) 
RIDE C   ( 153,X'S) H   (1531,X'S) H   (1532,X'S) H   (1533,X'S) 
RIDE C   ( 154,X'S) H   (1541,X'S) H   (1542,X'S) H   (1543,X'S) 
RIDE C   ( 252,X'S) H   (2521,X'S) H   (2522,X'S) H   (2523,X'S) 
RIDE C   ( 253,X'S) H   (2531,X'S) H   (2532,X'S) H   (2533,X'S) 
RIDE C   ( 254,X'S) H   (2541,X'S) H   (2542,X'S) H   (2543,X'S) 
END                                                                             
;


_iucr_refine_instruction_details_restraints 
;
#
# Punched on 04/07/12 at 15:40:43
#
#LIST     16                                                                    
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;

_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Heat-sensitive,Light-sensitive
####################################################################### 
# 
# 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_sch_TH_005_JY10
_database_code_depnum_ccdc_archive 'CCDC 1872107'

#sch_TH_005_JY10

_audit_update_record             
;
2018-10-09 deposited with the CCDC.
2019-01-21 downloaded from the CCDC.
;
_audit_creation_date             12-07-04
_audit_creation_method           CRYSTALS_ver_14.23

_oxford_structure_analysis_title 'sch_TH_005_JY10 At 13:37 on 26/ 3'

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


_chemical_name_systematic        #IUPAC name, in full
;
?
;
_chemical_melting_point          ?

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


_exptl_special_details           
; 
?
;
_refine_special_details          
; 
? 
;

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


_cell_length_a                   14.0341(4)
_cell_length_b                   14.0341(4)
_cell_length_c                   34.1262(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     5820.9(3)

_symmetry_cell_setting           Trigonal
_symmetry_space_group_name_H-M   'R -3 '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/3,y+2/3,z+2/3
-x+1/3,-y+2/3,-z+2/3
x+2/3,y+1/3,z+1/3
-x+2/3,-y+1/3,-z+1/3
-y,x-y,z
y,-x+y,-z
-y+1/3,x-y+2/3,z+2/3
y+1/3,-x+y+2/3,-z+2/3
-y+2/3,x-y+1/3,z+1/3
y+2/3,-x+y+1/3,-z+1/3
-x+y,-x,z
x-y,x,-z
-x+y+1/3,-x+2/3,z+2/3
x-y+1/3,x+2/3,-z+2/3
-x+y+2/3,-x+1/3,z+1/3
x-y+2/3,x+1/3,-z+1/3

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'
B 0.0013 0.0007 2.0545 23.2185 1.3326 1.0210 1.0979 60.3498 0.7068 0.1403
-0.1932 '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'
S 0.1246 0.1234 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            6

# Given Formula = C34 H42 B1 N12 O1 P1 Ru1 S3 
# Dc =      1.50 Fooo =   2699.32 Mu =      6.53 M =    291.20
# Found Formula = C34 H42 B1 N12 O1 P1 Ru1 S3 
# Dc =      1.50 FOOO =   2699.32 Mu =      6.53 M =    291.20

_chemical_formula_sum            'C34 H42 B1 N12 O1 P1 Ru1 S3'
_chemical_formula_moiety         'C34 H42 B1 N12 O1 P1 Ru1 S3'
_chemical_compound_source        ?
_chemical_formula_weight         873.61


_cell_measurement_reflns_used    46391
_cell_measurement_theta_min      3
_cell_measurement_theta_max      27
_cell_measurement_temperature    200

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.070
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_max          0.150

_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             2699.317
_exptl_absorpt_coefficient_mu    0.653

# Sheldrick geometric approximatio 0.92 0.96 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_T_max  0.96
# For a Kappa CCD, set Tmin to 1.0 and 
# Tmax to the ratio of max:min frame scales in scale_all.log 
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       'φ and ω scans with CCD'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_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    
;
ORTEP-3 for Windows, v. 2.02, 
Based on ORTEP-III (v1.03) by C.K. Johnson and M.N. Burnett.
;

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      200
_diffrn_reflns_number            36906
_reflns_number_total             2977
_diffrn_reflns_av_R_equivalents  0.062
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 2977 
# Theoretical number of reflections is about 5930 


_diffrn_reflns_theta_min         2.903
_diffrn_reflns_theta_max         27.478
_diffrn_measured_fraction_theta_max 0.998

_diffrn_reflns_theta_full        27.478
_diffrn_measured_fraction_theta_full 0.998


_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_limit_l_max       44
_reflns_limit_h_min              -18
_reflns_limit_h_max              9
_reflns_limit_k_min              0
_reflns_limit_k_max              18
_reflns_limit_l_min              0
_reflns_limit_l_max              44

_oxford_diffrn_Wilson_B_factor   3.49
_oxford_diffrn_Wilson_scale      104.37

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

_refine_diff_density_min         -0.65
_refine_diff_density_max         0.56


# 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_reflns_threshold_expression_ref I>-10.0\s(I)
_refine_ls_number_reflns         2969
_refine_ls_number_restraints     0
_refine_ls_number_parameters     201
_oxford_refine_ls_R_factor_ref   0.0718
_refine_ls_wR_factor_ref         0.1257
_refine_ls_goodness_of_fit_ref   1.0587
_refine_ls_shift/su_max          0.0007921
_refine_ls_shift/su_mean         0.0000930


# The values computed from all data 
_oxford_reflns_number_all        2969
_refine_ls_R_factor_all          0.0718
_refine_ls_wR_factor_all         0.1257

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                2345
_refine_ls_R_factor_gt           0.0531
_refine_ls_wR_factor_gt          0.1188

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr # none, undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.04P)² +31.44P] 
 ,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 0.6825(11) 0.334(2) 0.508433(18) 0.0333 0.3333 Uani . . . . . .
S100 S 0.6676(3) 0.5151(2) 0.51753(7) 0.0378 0.3333 Uani . . . . . .
S200 S 0.4840(4) 0.2213(4) 0.51287(12) 0.0350 0.3333 Uani . . . . . .
S300 S 0.7405(4) 0.2159(3) 0.51611(13) 0.0354 0.3333 Uani . . . . . .
P1 P 0.6667 0.3333 0.43662(4) 0.0289 1.0000 Uani S T . . . .
O2 O 0.9222(7) 0.5203(9) 0.5154(2) 0.0713 0.3333 Uani . . . . . .
N100 N 0.7445(10) 0.6294(9) 0.5878(2) 0.0253(11) 0.3330 Uiso . . . . . .
N101 N 0.7682(7) 0.6040(8) 0.6250(2) 0.0235(11) 0.3330 Uiso . . . . . .
N102 N 0.7398(7) 0.5022(7) 0.6250(2) 0.0247(11) 0.3330 Uiso . . . . . .
N103 N 0.7172(8) 0.4644(10) 0.5876(3) 0.0205(10) 0.3330 Uiso . . . . . .
N200 N 0.3889(9) 0.1473(12) 0.5865(3) 0.0254(11) 0.3330 Uiso . . . . . .
N201 N 0.4289(8) 0.1652(9) 0.6248(3) 0.0270(11) 0.3330 Uiso . . . . . .
N202 N 0.5301(8) 0.2337(8) 0.6250(3) 0.0312(11) 0.3330 Uiso . . . . . .
N203 N 0.5654(8) 0.264(1) 0.5868(3) 0.0194(10) 0.3330 Uiso . . . . . .
N300 N 0.8499(12) 0.2199(9) 0.5861(3) 0.0253(11) 0.3330 Uiso . . . . . .
N301 N 0.8657(7) 0.2714(9) 0.6227(2) 0.0235(11) 0.3330 Uiso . . . . . .
N302 N 0.8047(6) 0.3181(7) 0.6232(2) 0.0247(11) 0.3330 Uiso . . . . . .
N303 N 0.7652(8) 0.3120(10) 0.5871(3) 0.0194(10) 0.3330 Uiso . . . . . .
C2 C 0.8309(9) 0.4540(9) 0.5110(3) 0.0400 0.3333 Uani . . . . . .
C11 C 0.5492(3) 0.2165(3) 0.41246(9) 0.0323 1.0000 Uani . . . . . .
C12 C 0.5141(3) 0.1110(3) 0.42665(11) 0.0484 1.0000 Uani . . . . . .
C13 C 0.4287(4) 0.0199(3) 0.40796(15) 0.0680 1.0000 Uani . . . . . .
C14 C 0.3760(4) 0.0327(4) 0.37603(13) 0.0674 1.0000 Uani . . . . . .
C15 C 0.4092(3) 0.1366(4) 0.36234(11) 0.0564 1.0000 Uani . . . . . .
C16 C 0.4954(3) 0.2278(3) 0.38001(9) 0.0420 1.0000 Uani . . . . . .
C100 C 0.7124(10) 0.5406(9) 0.5649(3) 0.0279(13) 0.3330 Uiso . . . . . .
C101 C 0.7870(14) 0.7465(12) 0.5772(4) 0.0322 0.3333 Uani . . . . . .
C200 C 0.4752(14) 0.2089(14) 0.5630(5) 0.0288(13) 0.3330 Uiso . . . . . .
C201 C 0.2671(13) 0.0652(12) 0.5769(6) 0.0322 0.3333 Uani . . . . . .
C300 C 0.7861(14) 0.2467(12) 0.5628(4) 0.0279(13) 0.3330 Uiso . . . . . .
C301 C 0.9201(12) 0.1743(10) 0.5748(4) 0.0322 0.3333 Uani . . . . . .
C511 C 0.1917(3) 0.0231(4) 0.61422(11) 0.0616 1.0000 Uani . . . . . .
C512 C 0.2537(4) -0.0359(4) 0.55478(14) 0.0759 1.0000 Uani . . . . . .
C513 C 0.2204(3) 0.1246(5) 0.55104(13) 0.0720 1.0000 Uani . . . . . .
B2 B 0.6667 0.3333 0.57175(17) 0.0372 1.0000 Uani S T . . . .
H121 H 0.5483 0.1011 0.4491 0.0578 1.0000 Uiso R . . . . .
H131 H 0.4066 -0.0519 0.4174 0.0813 1.0000 Uiso R . . . . .
H141 H 0.3172 -0.0297 0.3637 0.0810 1.0000 Uiso R . . . . .
H151 H 0.3729 0.1460 0.3405 0.0674 1.0000 Uiso R . . . . .
H161 H 0.5180 0.2991 0.3699 0.0500 1.0000 Uiso R . . . . .
H5111 H 0.1334 -0.0498 0.6097 0.0742 1.0000 Uiso R . . . . .
H5112 H 0.2335 0.0237 0.6362 0.0742 1.0000 Uiso R . . . . .
H5113 H 0.1621 0.0698 0.6192 0.0742 1.0000 Uiso R . . . . .
H5121 H 0.1821 -0.0964 0.5594 0.0916 1.0000 Uiso R . . . . .
H5122 H 0.3071 -0.0537 0.5637 0.0916 1.0000 Uiso R . . . . .
H5123 H 0.2633 -0.0205 0.5275 0.0916 1.0000 Uiso R . . . . .
H5131 H 0.1485 0.0723 0.5424 0.0864 1.0000 Uiso R . . . . .
H5132 H 0.2171 0.1799 0.5661 0.0864 1.0000 Uiso R . . . . .
H5133 H 0.2668 0.1575 0.5290 0.0864 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.11161(6)
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 . C2 7_655 2.279(13) yes
Ru1 . S300 13_665 2.563(11) yes
Ru1 . S100 7_655 2.68(2) yes
Ru1 . C2 13_665 2.03(3) yes
Ru1 . S100 13_665 2.346(4) yes
Ru1 . S300 7_655 2.33(3) yes
Ru1 . S200 13_665 2.28(3) yes
Ru1 . S200 7_655 2.049(12) yes
Ru1 . S100 . 2.67(2) yes
Ru1 . S200 . 2.425(15) yes
Ru1 . S300 . 2.196(18) yes
Ru1 . P1 . 2.4605(14) yes
Ru1 . C2 . 1.92(2) yes
Ru1 . B2 . 2.172(6) yes
S100 . C300 7_655 1.880(15) yes
S100 . C2 7_655 1.847(11) yes
S100 . C200 13_665 1.778(17) yes
S100 . S300 7_655 1.572(4) yes
S100 . C100 . 1.707(10) yes
S200 . C100 7_655 1.876(11) yes
S200 . C2 7_655 1.906(12) yes
S200 . C300 13_665 1.727(16) yes
S200 . C200 . 1.718(17) yes
S300 . O2 13_665 1.970(10) yes
S300 . C200 7_655 1.750(17) yes
S300 . C100 13_665 2.016(11) yes
S300 . C2 13_665 1.447(12) yes
S300 . C300 . 1.690(16) yes
P1 . C11 13_665 1.839(3) yes
P1 . C11 7_655 1.839(3) yes
P1 . C11 . 1.839(3) yes
O2 . C2 . 1.157(13) yes
N100 . C301 7_655 1.517(16) yes
N100 . C300 7_655 1.579(19) yes
N100 . N201 13_665 1.478(13) yes
N100 . C200 13_665 1.633(19) yes
N100 . C201 13_665 1.31(2) yes
N100 . N301 7_655 1.266(12) yes
N100 . N101 . 1.405(12) yes
N100 . C100 . 1.342(14) yes
N100 . C101 . 1.485(18) yes
N101 . N302 7_655 1.481(12) yes
N101 . N202 13_665 1.631(14) yes
N101 . N300 7_655 1.367(13) yes
N101 . N200 13_665 1.330(14) yes
N101 . N102 . 1.278(14) yes
N102 . N203 13_665 1.544(12) yes
N102 . N303 7_655 1.474(13) yes
N102 . N301 7_655 1.381(12) yes
N102 . N201 13_665 0.993(11) yes
N102 . N103 . 1.358(12) yes
N103 . N302 7_655 1.404(14) yes
N103 . N202 13_665 1.299(13) yes
N103 . C300 7_655 1.246(19) yes
N103 . N200 13_665 1.840(18) yes
N103 . C200 13_665 1.132(19) yes
N103 . C100 . 1.349(17) yes
N103 . B2 . 1.695(13) yes
N200 . C301 13_665 1.685(17) yes
N200 . C101 7_655 1.763(19) yes
N200 . N301 13_665 1.287(15) yes
N200 . C300 13_665 1.27(2) yes
N200 . C100 7_655 1.140(15) yes
N200 . N201 . 1.393(15) yes
N200 . C200 . 1.35(2) yes
N200 . C201 . 1.55(2) yes
N201 . N300 13_665 1.516(14) yes
N201 . N302 13_665 1.043(12) yes
N201 . N202 . 1.256(14) yes
N202 . N301 13_665 1.602(14) yes
N202 . N303 13_665 1.312(13) yes
N202 . N203 . 1.383(13) yes
N203 . N302 13_665 1.517(12) yes
N203 . C300 13_665 1.517(18) yes
N203 . C100 7_655 1.589(13) yes
N203 . C200 . 1.373(19) yes
N203 . B2 . 1.359(9) yes
N300 . C200 7_655 1.50(2) yes
N300 . C101 13_665 1.617(19) yes
N300 . C201 7_655 1.37(2) yes
N300 . C100 13_665 1.343(15) yes
N300 . N301 . 1.405(14) yes
N300 . C300 . 1.38(2) yes
N300 . C301 . 1.469(18) yes
N301 . N302 . 1.314(15) yes
N302 . N303 . 1.335(13) yes
N303 . C100 13_665 1.333(17) yes
N303 . C200 7_655 1.21(2) yes
N303 . C300 . 1.374(19) yes
N303 . B2 . 1.640(14) yes
C11 . C12 . 1.393(5) yes
C11 . C16 . 1.394(4) yes
C12 . C13 . 1.394(6) yes
C12 . H121 . 0.950 no
C13 . C14 . 1.378(7) yes
C13 . H131 . 0.950 no
C14 . C15 . 1.371(7) yes
C14 . H141 . 0.950 no
C15 . C16 . 1.385(5) yes
C15 . H151 . 0.950 no
C16 . H161 . 0.950 no
C101 . C511 13_665 1.481(15) yes
C101 . C513 13_665 1.721(17) yes
C101 . C512 13_665 1.319(15) yes
C201 . C511 . 1.572(18) yes
C201 . C512 . 1.533(17) yes
C201 . C513 . 1.565(19) yes
C301 . C511 7_655 1.587(14) yes
C301 . C512 7_655 1.760(14) yes
C301 . C513 7_655 1.255(13) yes
C511 . H5111 . 0.950 no
C511 . H5112 . 0.950 no
C511 . H5113 . 0.950 no
C512 . H5121 . 0.950 no
C512 . H5122 . 0.950 no
C512 . H5123 . 0.950 no
C513 . H5131 . 0.950 no
C513 . H5132 . 0.950 no
C513 . H5133 . 0.950 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
C2 7_655 Ru1 . S300 13_665 34.1(3) yes
C2 7_655 Ru1 . S100 7_655 68.9(4) yes
S300 13_665 Ru1 . S100 7_655 34.8(3) yes
C2 7_655 Ru1 . C2 13_665 112.3(7) yes
S300 13_665 Ru1 . C2 13_665 78.2(7) yes
S100 7_655 Ru1 . C2 13_665 43.4(5) yes
C2 7_655 Ru1 . S100 13_665 163.9(10) yes
S300 13_665 Ru1 . S100 13_665 154.9(10) yes
S100 7_655 Ru1 . S100 13_665 122.1(9) yes
C2 13_665 Ru1 . S100 13_665 80.1(6) yes
C2 7_655 Ru1 . S300 7_655 78.7(7) yes
S300 13_665 Ru1 . S300 7_655 112.0(6) yes
S100 7_655 Ru1 . S300 7_655 145.4(3) yes
C2 13_665 Ru1 . S300 7_655 165.6(3) yes
S100 13_665 Ru1 . S300 7_655 87.5(6) yes
C2 7_655 Ru1 . S200 13_665 63.7(6) yes
S300 13_665 Ru1 . S200 13_665 97.4(4) yes
S100 7_655 Ru1 . S200 13_665 131.8(2) yes
C2 13_665 Ru1 . S200 13_665 172.7(3) yes
S100 13_665 Ru1 . S200 13_665 102.8(8) yes
C2 7_655 Ru1 . S200 7_655 166.5(12) yes
S300 13_665 Ru1 . S200 7_655 133.1(12) yes
S100 7_655 Ru1 . S200 7_655 98.6(10) yes
C2 13_665 Ru1 . S200 7_655 55.7(6) yes
S100 13_665 Ru1 . S200 7_655 24.70(14) yes
C2 7_655 Ru1 . S100 . 42.9(4) yes
S300 13_665 Ru1 . S100 . 76.3(3) yes
S100 7_655 Ru1 . S100 . 110.73(10) yes
C2 13_665 Ru1 . S100 . 153.7(5) yes
S100 13_665 Ru1 . S100 . 122.7(9) yes
C2 7_655 Ru1 . S200 . 47.7(3) yes
S300 13_665 Ru1 . S200 . 13.81(11) yes
S100 7_655 Ru1 . S200 . 21.4(2) yes
C2 13_665 Ru1 . S200 . 64.6(7) yes
S100 13_665 Ru1 . S200 . 143.4(11) yes
C2 7_655 Ru1 . S300 . 150.7(11) yes
S300 13_665 Ru1 . S300 . 116.9(10) yes
S100 7_655 Ru1 . S300 . 82.4(8) yes
C2 13_665 Ru1 . S300 . 39.8(5) yes
S100 13_665 Ru1 . S300 . 40.33(18) yes
C2 7_655 Ru1 . P1 . 87.3(3) yes
S300 13_665 Ru1 . P1 . 91.0(2) yes
S100 7_655 Ru1 . P1 . 93.6(5) yes
C2 13_665 Ru1 . P1 . 93.1(7) yes
S100 13_665 Ru1 . P1 . 102.68(9) yes
C2 7_655 Ru1 . C2 . 117.0(11) yes
S300 13_665 Ru1 . C2 . 150.0(11) yes
S100 7_655 Ru1 . C2 . 168.9(5) yes
C2 13_665 Ru1 . C2 . 130.2(4) yes
S100 13_665 Ru1 . C2 . 50.1(4) yes
C2 7_655 Ru1 . B2 . 82.3(3) yes
S300 13_665 Ru1 . B2 . 78.7(2) yes
S100 7_655 Ru1 . B2 . 80.0(5) yes
C2 13_665 Ru1 . B2 . 88.3(7) yes
S100 13_665 Ru1 . B2 . 88.15(9) yes
S300 7_655 Ru1 . S200 13_665 15.28(19) yes
S300 7_655 Ru1 . S200 7_655 112.2(6) yes
S200 13_665 Ru1 . S200 7_655 127.5(8) yes
S300 7_655 Ru1 . S100 . 35.8(3) yes
S200 13_665 Ru1 . S100 . 21.1(2) yes
S200 7_655 Ru1 . S100 . 147.2(9) yes
S300 7_655 Ru1 . S200 . 125.8(5) yes
S200 13_665 Ru1 . S200 . 111.2(4) yes
S200 7_655 Ru1 . S200 . 120.0(11) yes
S100 . Ru1 . S200 . 90.1(2) yes
S300 7_655 Ru1 . S300 . 127.4(5) yes
S200 13_665 Ru1 . S300 . 142.6(6) yes
S200 7_655 Ru1 . S300 . 16.19(19) yes
S100 . Ru1 . S300 . 159.9(6) yes
S200 . Ru1 . S300 . 103.8(10) yes
S300 7_655 Ru1 . P1 . 96.8(7) yes
S200 13_665 Ru1 . P1 . 92.8(6) yes
S200 7_655 Ru1 . P1 . 98.8(3) yes
S100 . Ru1 . P1 . 94.0(5) yes
S200 . Ru1 . P1 . 89.3(4) yes
S300 7_655 Ru1 . C2 . 38.3(6) yes
S200 13_665 Ru1 . C2 . 53.2(7) yes
S200 7_655 Ru1 . C2 . 74.6(4) yes
S100 . Ru1 . C2 . 74.1(9) yes
S200 . Ru1 . C2 . 163.6(10) yes
S300 7_655 Ru1 . B2 . 84.0(6) yes
S200 13_665 Ru1 . B2 . 85.1(6) yes
S200 7_655 Ru1 . B2 . 90.9(3) yes
S100 . Ru1 . B2 . 80.3(5) yes
S200 . Ru1 . B2 . 81.6(4) yes
S300 . Ru1 . P1 . 100.5(5) yes
S300 . Ru1 . C2 . 90.4(4) yes
P1 . Ru1 . C2 . 96.0(6) yes
S300 . Ru1 . B2 . 87.4(4) yes
P1 . Ru1 . B2 . 169.15(14) yes
C2 . Ru1 . B2 . 91.3(6) yes
C300 7_655 S100 . C2 7_655 117.5(6) yes
C300 7_655 S100 . Ru1 . 85.5(5) yes
C2 7_655 S100 . Ru1 . 57.2(5) yes
C300 7_655 S100 . Ru1 13_665 89.9(6) yes
C2 7_655 S100 . Ru1 13_665 49.1(5) yes
Ru1 . S100 . Ru1 13_665 8.08(10) yes
C300 7_655 S100 . C200 13_665 7.1(9) yes
C2 7_655 S100 . C200 13_665 111.0(6) yes
Ru1 . S100 . C200 13_665 83.6(6) yes
Ru1 13_665 S100 . C200 13_665 87.2(6) yes
C300 7_655 S100 . Ru1 7_655 88.7(6) yes
C2 7_655 S100 . Ru1 7_655 52.8(7) yes
Ru1 . S100 . Ru1 7_655 4.5(9) yes
Ru1 13_665 S100 . Ru1 7_655 3.8(9) yes
C200 13_665 S100 . Ru1 7_655 86.4(6) yes
C300 7_655 S100 . S300 7_655 57.8(5) yes
C2 7_655 S100 . S300 7_655 117.5(4) yes
Ru1 . S100 . S300 7_655 60.3(4) yes
Ru1 13_665 S100 . S300 7_655 68.4(4) yes
C200 13_665 S100 . S300 7_655 62.6(5) yes
C300 7_655 S100 . C100 . 18.0(5) yes
C2 7_655 S100 . C100 . 112.6(5) yes
Ru1 . S100 . C100 . 96.6(4) yes
Ru1 13_665 S100 . C100 . 99.1(4) yes
C200 13_665 S100 . C100 . 14.9(7) yes
Ru1 7_655 S100 . S300 7_655 64.7(7) yes
Ru1 7_655 S100 . C100 . 98.8(4) yes
S300 7_655 S100 . C100 . 75.7(4) yes
C100 7_655 S200 . C2 7_655 110.5(5) yes
C100 7_655 S200 . C300 13_665 18.2(5) yes
C2 7_655 S200 . C300 13_665 93.8(7) yes
C100 7_655 S200 . Ru1 . 103.8(4) yes
C2 7_655 S200 . Ru1 . 62.2(6) yes
C300 13_665 S200 . Ru1 . 102.9(5) yes
C100 7_655 S200 . Ru1 7_655 106.3(4) yes
C2 7_655 S200 . Ru1 7_655 53.7(4) yes
C300 13_665 S200 . Ru1 7_655 102.6(6) yes
Ru1 . S200 . Ru1 7_655 8.5(4) yes
C100 7_655 S200 . Ru1 13_665 104.6(4) yes
C2 7_655 S200 . Ru1 13_665 61.7(8) yes
C300 13_665 S200 . Ru1 13_665 103.5(6) yes
Ru1 . S200 . Ru1 13_665 0.8(7) yes
Ru1 7_655 S200 . Ru1 13_665 8.0(8) yes
C100 7_655 S200 . C200 . 13.7(7) yes
C2 7_655 S200 . C200 . 96.8(6) yes
C300 13_665 S200 . C200 . 8.3(9) yes
Ru1 . S200 . C200 . 97.4(6) yes
Ru1 7_655 S200 . C200 . 98.1(6) yes
Ru1 13_665 S200 . C200 . 98.1(6) yes
Ru1 7_655 S300 . O2 13_665 97.6(7) yes
Ru1 7_655 S300 . C200 7_655 91.7(6) yes
O2 13_665 S300 . C200 7_655 114.6(6) yes
Ru1 7_655 S300 . C100 13_665 95.2(5) yes
O2 13_665 S300 . C100 13_665 124.6(4) yes
C200 7_655 S300 . C100 13_665 11.4(7) yes
Ru1 7_655 S300 . Ru1 13_665 7.0(6) yes
O2 13_665 S300 . Ru1 13_665 90.6(4) yes
C200 7_655 S300 . Ru1 13_665 95.1(6) yes
C100 13_665 S300 . Ru1 13_665 99.7(4) yes
Ru1 7_655 S300 . Ru1 . 2.2(9) yes
O2 13_665 S300 . Ru1 . 99.5(6) yes
C200 7_655 S300 . Ru1 . 91.9(6) yes
C100 13_665 S300 . Ru1 . 94.9(5) yes
Ru1 13_665 S300 . Ru1 . 8.9(5) yes
Ru1 7_655 S300 . C2 13_665 62.1(7) yes
O2 13_665 S300 . C2 13_665 35.6(5) yes
C200 7_655 S300 . C2 13_665 115.7(7) yes
C100 13_665 S300 . C2 13_665 126.8(5) yes
Ru1 13_665 S300 . C2 13_665 55.1(5) yes
Ru1 7_655 S300 . S100 13_665 76.8(6) yes
O2 13_665 S300 . S100 13_665 174.2(5) yes
C200 7_655 S300 . S100 13_665 64.4(5) yes
C100 13_665 S300 . S100 13_665 55.2(3) yes
Ru1 13_665 S300 . S100 13_665 83.9(2) yes
Ru1 7_655 S300 . C300 . 98.7(6) yes
O2 13_665 S300 . C300 . 109.4(6) yes
C200 7_655 S300 . C300 . 8.0(9) yes
C100 13_665 S300 . C300 . 15.2(5) yes
Ru1 13_665 S300 . C300 . 101.5(6) yes
Ru1 . S300 . C2 13_665 64.0(7) yes
Ru1 . S300 . S100 13_665 75.0(6) yes
C2 13_665 S300 . S100 13_665 138.9(6) yes
Ru1 . S300 . C300 . 99.0(6) yes
C2 13_665 S300 . C300 . 115.5(7) yes
S100 13_665 S300 . C300 . 70.3(6) yes
C11 13_665 P1 . C11 7_655 101.46(12) yes
C11 13_665 P1 . Ru1 13_665 119.3(5) yes
C11 7_655 P1 . Ru1 13_665 118.9(5) yes
C11 13_665 P1 . Ru1 . 118.9(5) yes
C11 7_655 P1 . Ru1 . 111.55(11) yes
Ru1 13_665 P1 . Ru1 . 8.80(11) yes
C11 13_665 P1 . Ru1 7_655 111.55(11) yes
C11 7_655 P1 . Ru1 7_655 119.3(5) yes
Ru1 13_665 P1 . Ru1 7_655 8.80(11) yes
Ru1 . P1 . Ru1 7_655 8.80(11) yes
C11 13_665 P1 . C11 . 101.46(12) yes
C11 7_655 P1 . C11 . 101.46(12) yes
Ru1 13_665 P1 . C11 . 111.55(11) yes
Ru1 . P1 . C11 . 119.3(5) yes
Ru1 7_655 P1 . C11 . 118.9(5) yes
S300 7_655 O2 . C2 . 46.7(6) yes
C301 7_655 N100 . C300 7_655 112.7(10) yes
C301 7_655 N100 . N201 13_665 130.9(10) yes
C300 7_655 N100 . N201 13_665 92.0(8) yes
C301 7_655 N100 . C200 13_665 119.9(10) yes
C300 7_655 N100 . C200 13_665 8.6(9) yes
N201 13_665 N100 . C200 13_665 89.9(9) yes
C301 7_655 N100 . C201 13_665 11.2(11) yes
C300 7_655 N100 . C201 13_665 120.1(12) yes
N201 13_665 N100 . C201 13_665 134.3(12) yes
C200 13_665 N100 . C201 13_665 126.3(12) yes
C301 7_655 N100 . N301 7_655 125.9(11) yes
C300 7_655 N100 . N301 7_655 105.5(9) yes
N201 13_665 N100 . N301 7_655 14.1(6) yes
C200 13_665 N100 . N301 7_655 102.6(9) yes
C201 13_665 N100 . N301 7_655 126.2(12) yes
C301 7_655 N100 . N101 . 113.1(9) yes
C300 7_655 N100 . N101 . 99.4(9) yes
N201 13_665 N100 . N101 . 18.0(5) yes
C200 13_665 N100 . N101 . 99.7(9) yes
C201 13_665 N100 . N101 . 117.4(12) yes
C301 7_655 N100 . C100 . 123.6(9) yes
C300 7_655 N100 . C100 . 21.3(6) yes
N201 13_665 N100 . C100 . 94.9(8) yes
C200 13_665 N100 . C100 . 13.7(8) yes
C201 13_665 N100 . C100 . 127.1(12) yes
C301 7_655 N100 . C101 . 21.3(5) yes
C300 7_655 N100 . C101 . 127.3(10) yes
N201 13_665 N100 . C101 . 134.2(10) yes
C200 13_665 N100 . C101 . 132.4(10) yes
C201 13_665 N100 . C101 . 10.1(12) yes
N301 7_655 N100 . N101 . 21.2(5) yes
N301 7_655 N100 . C100 . 105.8(10) yes
N101 . N100 . C100 . 107.6(9) yes
N301 7_655 N100 . C101 . 123.6(10) yes
N101 . N100 . C101 . 119.0(10) yes
C100 . N100 . C101 . 130.5(10) yes
N302 7_655 N101 . N202 13_665 16.6(4) yes
N302 7_655 N101 . N100 . 94.5(7) yes
N202 13_665 N101 . N100 . 103.1(7) yes
N302 7_655 N101 . N300 7_655 100.3(7) yes
N202 13_665 N101 . N300 7_655 103.3(8) yes
N100 . N101 . N300 7_655 20.6(5) yes
N302 7_655 N101 . N200 13_665 89.1(7) yes
N202 13_665 N101 . N200 13_665 93.8(8) yes
N100 . N101 . N200 13_665 16.3(8) yes
N300 7_655 N101 . N200 13_665 12.1(8) yes
N302 7_655 N101 . N102 . 29.6(4) yes
N202 13_665 N101 . N102 . 13.1(5) yes
N100 . N101 . N102 . 107.6(8) yes
N300 7_655 N101 . N102 . 103.1(9) yes
N200 13_665 N101 . N102 . 95.6(8) yes
N203 13_665 N102 . N303 7_655 13.5(5) yes
N203 13_665 N102 . N301 7_655 110.2(7) yes
N303 7_655 N102 . N301 7_655 97.2(8) yes
N203 13_665 N102 . N101 . 120.0(8) yes
N303 7_655 N102 . N101 . 109.1(9) yes
N301 7_655 N102 . N101 . 21.6(5) yes
N203 13_665 N102 . N201 13_665 114.0(9) yes
N303 7_655 N102 . N201 13_665 101.2(10) yes
N301 7_655 N102 . N201 13_665 4.3(10) yes
N101 . N102 . N201 13_665 18.2(10) yes
N203 13_665 N102 . N103 . 12.5(5) yes
N303 7_655 N102 . N103 . 13.7(6) yes
N301 7_655 N102 . N103 . 101.4(9) yes
N101 . N102 . N103 . 108.5(9) yes
N201 13_665 N102 . N103 . 104.8(11) yes
N302 7_655 N103 . N102 . 30.7(4) yes
N302 7_655 N103 . N202 13_665 19.6(5) yes
N102 . N103 . N202 13_665 20.8(5) yes
N302 7_655 N103 . C300 7_655 116.2(14) yes
N102 . N103 . C300 7_655 113.2(12) yes
N202 13_665 N103 . C300 7_655 129.0(14) yes
N302 7_655 N103 . N200 13_665 73.6(8) yes
N102 . N103 . N200 13_665 72.6(8) yes
N202 13_665 N103 . N200 13_665 85.8(9) yes
C300 7_655 N103 . N200 13_665 43.3(9) yes
N302 7_655 N103 . C200 13_665 116.0(15) yes
N102 . N103 . C200 13_665 119.0(14) yes
N202 13_665 N103 . C200 13_665 131.7(16) yes
C300 7_655 N103 . C200 13_665 10.7(13) yes
N200 13_665 N103 . C200 13_665 46.7(11) yes
N302 7_655 N103 . C100 . 99.1(11) yes
N102 . N103 . C100 . 108.9(11) yes
N202 13_665 N103 . C100 . 116.7(13) yes
C300 7_655 N103 . C100 . 25.8(7) yes
N200 13_665 N103 . C100 . 38.1(7) yes
N302 7_655 N103 . B2 . 120.9(7) yes
N102 . N103 . B2 . 127.8(9) yes
N202 13_665 N103 . B2 . 112.6(9) yes
C300 7_655 N103 . B2 . 118.2(10) yes
N200 13_665 N103 . B2 . 159.2(7) yes
C200 13_665 N103 . C100 . 18.8(11) yes
C200 13_665 N103 . B2 . 113.2(11) yes
C100 . N103 . B2 . 121.2(8) yes
C301 13_665 N200 . N101 7_655 107.3(9) yes
C301 13_665 N200 . C101 7_655 18.3(5) yes
N101 7_655 N200 . C101 7_655 106.4(10) yes
C301 13_665 N200 . N301 13_665 112.5(10) yes
N101 7_655 N200 . N301 13_665 22.4(5) yes
C101 7_655 N200 . N301 13_665 104.4(10) yes
C301 13_665 N200 . C300 13_665 121.0(12) yes
N101 7_655 N200 . C300 13_665 122.7(13) yes
C101 7_655 N200 . C300 13_665 129.2(12) yes
N301 13_665 N200 . C300 13_665 125.8(12) yes
C301 13_665 N200 . N103 7_655 161.1(11) yes
N101 7_655 N200 . N103 7_655 83.3(8) yes
C101 7_655 N200 . N103 7_655 169.9(9) yes
N301 13_665 N200 . N103 7_655 83.3(8) yes
C300 13_665 N200 . N103 7_655 42.5(8) yes
C301 13_665 N200 . C100 7_655 125.2(11) yes
N101 7_655 N200 . C100 7_655 127.5(12) yes
C101 7_655 N200 . C100 7_655 123.0(11) yes
N301 13_665 N200 . C100 7_655 118.0(12) yes
C300 13_665 N200 . C100 7_655 27.6(7) yes
C301 13_665 N200 . N201 . 124.2(10) yes
N101 7_655 N200 . N201 . 19.1(6) yes
C101 7_655 N200 . N201 . 119.2(10) yes
N301 13_665 N200 . N201 . 16.4(6) yes
C300 13_665 N200 . N201 . 111.6(12) yes
C301 13_665 N200 . C200 . 127.9(12) yes
N101 7_655 N200 . C200 . 120.8(12) yes
C101 7_655 N200 . C200 . 132.8(12) yes
N301 13_665 N200 . C200 . 119.5(12) yes
C300 13_665 N200 . C200 . 10.3(12) yes
C301 13_665 N200 . C201 . 11.1(10) yes
N101 7_655 N200 . C201 . 107.5(11) yes
C101 7_655 N200 . C201 . 7.2(11) yes
N301 13_665 N200 . C201 . 108.2(12) yes
C300 13_665 N200 . C201 . 126.0(13) yes
N103 7_655 N200 . C100 7_655 46.9(7) yes
N103 7_655 N200 . N201 . 69.4(7) yes
C100 7_655 N200 . N201 . 109.9(11) yes
N103 7_655 N200 . C200 . 37.8(8) yes
C100 7_655 N200 . C200 . 19.0(10) yes
N201 . N200 . C200 . 106.9(11) yes
N103 7_655 N200 . C201 . 168.4(11) yes
C100 7_655 N200 . C201 . 123.8(13) yes
N201 . N200 . C201 . 122.0(12) yes
C200 . N200 . C201 . 131.0(13) yes
N300 13_665 N201 . N100 7_655 19.1(5) yes
N300 13_665 N201 . N200 . 10.3(8) yes
N100 7_655 N201 . N200 . 15.4(8) yes
N300 13_665 N201 . N302 13_665 116.2(10) yes
N100 7_655 N201 . N302 13_665 113.3(10) yes
N200 . N201 . N302 13_665 107.4(10) yes
N300 13_665 N201 . N102 7_655 109.6(11) yes
N100 7_655 N201 . N102 7_655 121.2(10) yes
N200 . N201 . N102 7_655 106.9(10) yes
N302 13_665 N201 . N102 7_655 42.0(7) yes
N300 13_665 N201 . N202 . 116.2(9) yes
N100 7_655 N201 . N202 . 121.0(9) yes
N200 . N201 . N202 . 110.1(9) yes
N302 13_665 N201 . N202 . 21.2(6) yes
N102 7_655 N201 . N202 . 20.9(7) yes
N301 13_665 N202 . N101 7_655 18.1(4) yes
N301 13_665 N202 . N303 13_665 94.1(9) yes
N101 7_655 N202 . N303 13_665 98.8(9) yes
N301 13_665 N202 . N103 7_655 93.3(9) yes
N101 7_655 N202 . N103 7_655 93.2(8) yes
N303 13_665 N202 . N103 7_655 15.7(6) yes
N301 13_665 N202 . N201 . 7.9(9) yes
N101 7_655 N202 . N201 . 10.4(9) yes
N303 13_665 N202 . N201 . 97.5(10) yes
N103 7_655 N202 . N201 . 94.6(10) yes
N301 13_665 N202 . N203 . 106.8(8) yes
N101 7_655 N202 . N203 . 108.3(8) yes
N303 13_665 N202 . N203 . 15.1(6) yes
N103 7_655 N202 . N203 . 15.3(6) yes
N201 . N202 . N203 . 108.9(9) yes
N102 7_655 N203 . N302 13_665 27.6(4) yes
N102 7_655 N203 . C300 13_665 90.5(8) yes
N302 13_665 N203 . C300 13_665 95.8(8) yes
N102 7_655 N203 . C100 7_655 89.4(7) yes
N302 13_665 N203 . C100 7_655 84.8(6) yes
C300 13_665 N203 . C100 7_655 21.6(5) yes
N102 7_655 N203 . N202 . 17.9(5) yes
N302 13_665 N203 . N202 . 18.0(5) yes
C300 13_665 N203 . N202 . 104.6(9) yes
C100 7_655 N203 . N202 . 98.4(7) yes
N102 7_655 N203 . C200 . 94.7(10) yes
N302 13_665 N203 . C200 . 96.4(9) yes
C300 13_665 N203 . C200 . 8.0(11) yes
C100 7_655 N203 . C200 . 15.7(9) yes
N202 . N203 . C200 . 107.3(10) yes
N102 7_655 N203 . B2 . 142.1(8) yes
N302 13_665 N203 . B2 . 139.7(9) yes
C300 13_665 N203 . B2 . 123.5(9) yes
C100 7_655 N203 . B2 . 128.5(8) yes
N202 . N203 . B2 . 131.5(8) yes
C200 . N203 . B2 . 121.2(10) yes
N201 7_655 N300 . C200 7_655 93.6(10) yes
N201 7_655 N300 . C101 13_665 121.1(11) yes
C200 7_655 N300 . C101 13_665 132.3(11) yes
N201 7_655 N300 . C201 7_655 125.8(13) yes
C200 7_655 N300 . C201 7_655 132.4(13) yes
C101 13_665 N300 . C201 7_655 6.8(12) yes
N201 7_655 N300 . N101 13_665 17.2(5) yes
C200 7_655 N300 . N101 13_665 108.2(11) yes
C101 13_665 N300 . N101 13_665 112.9(11) yes
C201 7_655 N300 . N101 13_665 115.9(13) yes
N201 7_655 N300 . C100 13_665 93.1(9) yes
C200 7_655 N300 . C100 13_665 17.3(8) yes
C101 13_665 N300 . C100 13_665 120.1(11) yes
C201 7_655 N300 . C100 13_665 122.1(12) yes
N101 13_665 N300 . C100 13_665 109.8(9) yes
N201 7_655 N300 . N301 . 15.0(6) yes
C200 7_655 N300 . N301 . 102.9(10) yes
C101 13_665 N300 . N301 . 106.7(11) yes
C201 7_655 N300 . N301 . 111.8(13) yes
N101 13_665 N300 . N301 . 21.1(5) yes
N201 7_655 N300 . C300 . 98.7(10) yes
C200 7_655 N300 . C300 . 8.6(11) yes
C101 13_665 N300 . C300 . 132.3(11) yes
C201 7_655 N300 . C300 . 131.1(13) yes
N101 13_665 N300 . C300 . 112.0(11) yes
N201 7_655 N300 . C301 . 131.7(11) yes
C200 7_655 N300 . C301 . 133.1(11) yes
C101 13_665 N300 . C301 . 20.0(5) yes
C201 7_655 N300 . C301 . 13.3(11) yes
N101 13_665 N300 . C301 . 118.5(11) yes
C100 13_665 N300 . N301 . 98.5(9) yes
C100 13_665 N300 . C300 . 24.8(6) yes
N301 . N300 . C300 . 109.2(10) yes
C100 13_665 N300 . C301 . 127.3(10) yes
N301 . N300 . C301 . 119.3(11) yes
C300 . N300 . C301 . 129.3(11) yes
N202 7_655 N301 . N300 . 103.0(8) yes
N202 7_655 N301 . N102 13_665 16.6(5) yes
N300 . N301 . N102 13_665 96.1(8) yes
N202 7_655 N301 . N200 7_655 97.0(8) yes
N300 . N301 . N200 7_655 11.2(8) yes
N102 13_665 N301 . N200 7_655 92.8(8) yes
N202 7_655 N301 . N100 13_665 111.7(8) yes
N300 . N301 . N100 13_665 20.6(5) yes
N102 13_665 N301 . N100 13_665 109.7(8) yes
N200 7_655 N301 . N100 13_665 17.7(8) yes
N202 7_655 N301 . N302 . 14.8(5) yes
N300 . N301 . N302 . 107.1(8) yes
N102 13_665 N301 . N302 . 31.4(4) yes
N200 7_655 N301 . N302 . 98.8(9) yes
N100 13_665 N301 . N302 . 110.5(9) yes
N203 7_655 N302 . N101 13_665 109.4(8) yes
N203 7_655 N302 . N103 13_665 13.7(5) yes
N101 13_665 N302 . N103 13_665 95.7(7) yes
N203 7_655 N302 . N301 . 115.8(8) yes
N101 13_665 N302 . N301 . 19.8(4) yes
N103 13_665 N302 . N301 . 102.4(8) yes
N203 7_655 N302 . N201 7_655 112.8(9) yes
N101 13_665 N302 . N201 7_655 5.8(10) yes
N103 13_665 N302 . N201 7_655 99.1(9) yes
N301 . N302 . N201 7_655 14.3(10) yes
N203 7_655 N302 . N303 . 12.6(5) yes
N101 13_665 N302 . N303 . 105.6(9) yes
N103 13_665 N302 . N303 . 14.7(6) yes
N301 . N302 . N303 . 108.0(9) yes
N201 7_655 N302 . N303 . 107.9(11) yes
N102 13_665 N303 . N302 . 29.7(4) yes
N102 13_665 N303 . C100 13_665 103.3(12) yes
N302 . N303 . C100 13_665 103.5(11) yes
N102 13_665 N303 . N202 7_655 18.8(5) yes
N302 . N303 . N202 7_655 20.5(5) yes
C100 13_665 N303 . N202 7_655 116.9(13) yes
N102 13_665 N303 . C200 7_655 106.1(13) yes
N302 . N303 . C200 7_655 116.0(15) yes
C100 13_665 N303 . C200 7_655 20.0(10) yes
N202 7_655 N303 . C200 7_655 123.5(15) yes
N102 13_665 N303 . C300 . 99.5(12) yes
N302 . N303 . C300 . 112.4(13) yes
C100 13_665 N303 . C300 . 25.0(7) yes
N202 7_655 N303 . C300 . 117.4(14) yes
C200 7_655 N303 . C300 . 8.1(13) yes
N102 13_665 N303 . B2 . 123.6(8) yes
N302 . N303 . B2 . 130.1(10) yes
C100 13_665 N303 . B2 . 126.4(8) yes
N202 7_655 N303 . B2 . 115.3(9) yes
C200 7_655 N303 . B2 . 112.6(10) yes
C300 . N303 . B2 . 114.1(9) yes
Ru1 13_665 C2 . S200 13_665 70.2(7) yes
Ru1 13_665 C2 . S100 13_665 79.9(8) yes
S200 13_665 C2 . S100 13_665 148.4(7) yes
Ru1 13_665 C2 . Ru1 7_655 7.6(7) yes
S200 13_665 C2 . Ru1 7_655 62.6(4) yes
S100 13_665 C2 . Ru1 7_655 87.5(5) yes
Ru1 13_665 C2 . Ru1 . 2.9(11) yes
S200 13_665 C2 . Ru1 . 73.1(7) yes
S100 13_665 C2 . Ru1 . 77.1(7) yes
Ru1 7_655 C2 . Ru1 . 10.5(4) yes
Ru1 13_665 C2 . O2 . 174.3(9) yes
S200 13_665 C2 . O2 . 111.6(9) yes
S100 13_665 C2 . O2 . 97.3(9) yes
Ru1 7_655 C2 . O2 . 172.6(9) yes
Ru1 . C2 . O2 . 173.0(10) yes
Ru1 13_665 C2 . S300 7_655 83.7(8) yes
S200 13_665 C2 . S300 7_655 14.2(3) yes
S100 13_665 C2 . S300 7_655 158.0(7) yes
Ru1 7_655 C2 . S300 7_655 76.2(5) yes
Ru1 . C2 . S300 7_655 86.6(8) yes
O2 . C2 . S300 7_655 97.7(9) yes
P1 . C11 . C12 . 118.3(3) yes
P1 . C11 . C16 . 123.4(2) yes
C12 . C11 . C16 . 118.3(3) yes
C11 . C12 . C13 . 120.0(4) yes
C11 . C12 . H121 . 120.0 no
C13 . C12 . H121 . 120.0 no
C12 . C13 . C14 . 120.9(4) yes
C12 . C13 . H131 . 119.6 no
C14 . C13 . H131 . 119.5 no
C13 . C14 . C15 . 119.2(4) yes
C13 . C14 . H141 . 120.4 no
C15 . C14 . H141 . 120.4 no
C14 . C15 . C16 . 120.7(4) yes
C14 . C15 . H151 . 119.6 no
C16 . C15 . H151 . 119.6 no
C11 . C16 . C15 . 120.8(4) yes
C11 . C16 . H161 . 119.5 no
C15 . C16 . H161 . 119.6 no
S200 13_665 C100 . N203 13_665 102.7(6) yes
S200 13_665 C100 . S300 7_655 17.72(15) yes
N203 13_665 C100 . S300 7_655 96.7(6) yes
S200 13_665 C100 . S100 . 31.4(2) yes
N203 13_665 C100 . S100 . 113.0(7) yes
S300 7_655 C100 . S100 . 49.1(3) yes
S200 13_665 C100 . N103 . 108.0(8) yes
N203 13_665 C100 . N103 . 10.8(6) yes
S300 7_655 C100 . N103 . 99.2(8) yes
S100 . C100 . N103 . 122.4(8) yes
S200 13_665 C100 . N300 7_655 124.8(9) yes
N203 13_665 C100 . N300 7_655 108.6(9) yes
S300 7_655 C100 . N300 7_655 112.9(9) yes
S100 . C100 . N300 7_655 136.0(9) yes
N103 . C100 . N300 7_655 98.1(9) yes
S200 13_665 C100 . N100 . 135.5(9) yes
N203 13_665 C100 . N100 . 115.0(8) yes
S300 7_655 C100 . N100 . 128.9(9) yes
S100 . C100 . N100 . 131.5(8) yes
N103 . C100 . N100 . 106.0(9) yes
S200 13_665 C100 . N303 7_655 110.8(8) yes
N203 13_665 C100 . N303 7_655 10.1(6) yes
S300 7_655 C100 . N303 7_655 106.2(7) yes
S100 . C100 . N303 7_655 116.6(9) yes
N103 . C100 . N303 7_655 15.3(6) yes
S200 13_665 C100 . N200 13_665 134.0(11) yes
N203 13_665 C100 . N200 13_665 105.0(10) yes
S300 7_655 C100 . N200 13_665 122.2(11) yes
S100 . C100 . N200 13_665 141.6(10) yes
N103 . C100 . N200 13_665 95.0(10) yes
N300 7_655 C100 . N100 . 21.4(5) yes
N300 7_655 C100 . N303 7_655 106.9(10) yes
N100 . C100 . N303 7_655 109.7(10) yes
N300 7_655 C100 . N200 13_665 9.4(11) yes
N100 . C100 . N200 13_665 15.7(10) yes
N303 7_655 C100 . N200 13_665 101.8(11) yes
N100 . C101 . C511 13_665 105.1(10) yes
N100 . C101 . N300 7_655 17.8(5) yes
C511 13_665 C101 . N300 7_655 103.2(9) yes
N100 . C101 . C513 13_665 103.0(8) yes
C511 13_665 C101 . C513 13_665 102.6(9) yes
N300 7_655 C101 . C513 13_665 86.3(7) yes
N100 . C101 . C512 13_665 105.2(11) yes
C511 13_665 C101 . C512 13_665 126.9(9) yes
N300 7_655 C101 . C512 13_665 118.0(11) yes
C513 13_665 C101 . C512 13_665 111.5(10) yes
N100 . C101 . N200 13_665 9.9(8) yes
C511 13_665 C101 . N200 13_665 106.3(9) yes
N300 7_655 C101 . N200 13_665 8.4(8) yes
C513 13_665 C101 . N200 13_665 93.2(8) yes
C512 13_665 C101 . N200 13_665 110.9(11) yes
N300 13_665 C200 . N100 7_655 17.6(5) yes
N300 13_665 C200 . S100 7_655 119.1(11) yes
N100 7_655 C200 . S100 7_655 109.4(10) yes
N300 13_665 C200 . S300 13_665 120.2(10) yes
N100 7_655 C200 . S300 13_665 128.2(11) yes
S100 7_655 C200 . S300 13_665 52.9(5) yes
N300 13_665 C200 . S200 . 125.3(11) yes
N100 7_655 C200 . S200 . 125.9(11) yes
S100 7_655 C200 . S200 . 32.6(3) yes
S300 13_665 C200 . S200 . 20.4(2) yes
N300 13_665 C200 . N203 . 112.0(13) yes
N100 7_655 C200 . N203 . 110.6(12) yes
S100 7_655 C200 . N203 . 121.0(12) yes
S300 13_665 C200 . N203 . 119.9(12) yes
S200 . C200 . N203 . 122.3(12) yes
N300 13_665 C200 . N200 . 9.7(10) yes
N100 7_655 C200 . N200 . 10.4(9) yes
S100 7_655 C200 . N200 . 118.7(12) yes
S300 13_665 C200 . N200 . 128.7(12) yes
S200 . C200 . N200 . 130.9(13) yes
N300 13_665 C200 . N303 13_665 104.4(13) yes
N100 7_655 C200 . N303 13_665 99.6(12) yes
S100 7_655 C200 . N303 13_665 119.5(12) yes
S300 13_665 C200 . N303 13_665 132.0(14) yes
S200 . C200 . N303 13_665 130.0(14) yes
N300 13_665 C200 . N103 7_655 100.0(14) yes
N100 7_655 C200 . N103 7_655 100.5(13) yes
S100 7_655 C200 . N103 7_655 133.3(13) yes
S300 13_665 C200 . N103 7_655 127.5(15) yes
S200 . C200 . N103 7_655 133.4(15) yes
N203 . C200 . N200 . 106.8(13) yes
N203 . C200 . N303 13_665 14.3(6) yes
N200 . C200 . N303 13_665 97.6(14) yes
N203 . C200 . N103 7_655 12.7(7) yes
N200 . C200 . N103 7_655 95.5(14) yes
N303 13_665 C200 . N103 7_655 17.2(7) yes
N200 . C201 . N300 13_665 9.0(10) yes
N200 . C201 . N100 7_655 12.8(9) yes
N300 13_665 C201 . N100 7_655 21.2(6) yes
N200 . C201 . C511 . 113.1(13) yes
N300 13_665 C201 . C511 . 111.0(13) yes
N100 7_655 C201 . C511 . 109.2(14) yes
N200 . C201 . C512 . 111.9(12) yes
N300 13_665 C201 . C512 . 120.3(13) yes
N100 7_655 C201 . C512 . 103.0(12) yes
C511 . C201 . C512 . 107.6(9) yes
N200 . C201 . C513 . 109.0(10) yes
N300 13_665 C201 . C513 . 101.9(11) yes
N100 7_655 C201 . C513 . 121.5(11) yes
C511 . C201 . C513 . 105.9(10) yes
C512 . C201 . C513 . 109.1(12) yes
S100 13_665 C300 . N203 7_655 107.6(9) yes
S100 13_665 C300 . N100 13_665 106.9(10) yes
N203 7_655 C300 . N100 13_665 106.2(10) yes
S100 13_665 C300 . S200 7_655 31.3(3) yes
N203 7_655 C300 . S200 7_655 113.3(10) yes
N100 13_665 C300 . S200 7_655 129.1(11) yes
S100 13_665 C300 . N300 . 119.7(12) yes
N203 7_655 C300 . N300 . 110.7(11) yes
N100 13_665 C300 . N300 . 17.8(5) yes
S200 7_655 C300 . N300 . 133.8(12) yes
S100 13_665 C300 . N303 . 104.6(9) yes
N203 7_655 C300 . N303 . 13.2(6) yes
N100 13_665 C300 . N303 . 95.3(11) yes
S200 7_655 C300 . N303 . 117.6(11) yes
N300 . C300 . N303 . 102.5(12) yes
S100 13_665 C300 . S300 . 51.9(4) yes
N203 7_655 C300 . S300 . 115.3(10) yes
N100 13_665 C300 . S300 . 137.3(11) yes
S200 7_655 C300 . S300 . 20.7(2) yes
N300 . C300 . S300 . 133.4(11) yes
S100 13_665 C300 . N200 7_655 116.6(12) yes
N203 7_655 C300 . N200 7_655 103.0(12) yes
N100 13_665 C300 . N200 7_655 9.7(9) yes
S200 7_655 C300 . N200 7_655 137.1(13) yes
N300 . C300 . N200 7_655 11.4(10) yes
S100 13_665 C300 . N103 13_665 116.9(10) yes
N203 7_655 C300 . N103 13_665 10.3(6) yes
N100 13_665 C300 . N103 13_665 98.4(12) yes
S200 7_655 C300 . N103 13_665 123.4(12) yes
N300 . C300 . N103 13_665 101.2(12) yes
N303 . C300 . S300 . 124.1(12) yes
N303 . C300 . N200 7_655 93.4(12) yes
S300 . C300 . N200 7_655 141.8(13) yes
N303 . C300 . N103 13_665 14.7(7) yes
S300 . C300 . N103 13_665 123.9(13) yes
N200 7_655 C300 . N103 13_665 94.2(13) yes
N100 13_665 C301 . C511 7_655 98.7(8) yes
N100 13_665 C301 . N300 . 19.1(5) yes
C511 7_655 C301 . N300 . 105.2(9) yes
N100 13_665 C301 . N200 7_655 12.8(7) yes
C511 7_655 C301 . N200 7_655 105.3(8) yes
N300 . C301 . N200 7_655 6.9(9) yes
N100 13_665 C301 . C512 7_655 85.5(7) yes
C511 7_655 C301 . C512 7_655 96.9(8) yes
N300 . C301 . C512 7_655 102.3(8) yes
N200 7_655 C301 . C512 7_655 95.5(8) yes
N100 13_665 C301 . C513 7_655 129.8(12) yes
C511 7_655 C301 . C513 7_655 123.1(9) yes
N300 . C301 . C513 7_655 113.7(12) yes
N200 7_655 C301 . C513 7_655 118.1(11) yes
C512 7_655 C301 . C513 7_655 112.6(9) yes
C201 . C511 . C301 13_665 12.4(9) yes
C201 . C511 . C101 7_655 10.8(9) yes
C301 13_665 C511 . C101 7_655 20.5(5) yes
C201 . C511 . H5111 . 109.2 no
C301 13_665 C511 . H5111 . 111.5 no
C101 7_655 C511 . H5111 . 99.1 no
C201 . C511 . H5112 . 109.9 no
C301 13_665 C511 . H5112 . 118.7 no
C101 7_655 C511 . H5112 . 111.2 no
H5111 . C511 . H5112 . 109.5 no
C201 . C511 . H5113 . 109.3 no
C301 13_665 C511 . H5113 . 97.4 no
C101 7_655 C511 . H5113 . 117.5 no
H5111 . C511 . H5113 . 109.5 no
H5112 . C511 . H5113 . 109.5 no
C201 . C512 . C301 13_665 9.0(10) yes
C201 . C512 . C101 7_655 8.6(10) yes
C301 13_665 C512 . C101 7_655 12.7(6) yes
C201 . C512 . H5121 . 109.2 no
C301 13_665 C512 . H5121 . 105.9 no
C101 7_655 C512 . H5121 . 101.4 no
C201 . C512 . H5122 . 109.8 no
C301 13_665 C512 . H5122 . 118.6 no
C101 7_655 C512 . H5122 . 110.5 no
H5121 . C512 . H5122 . 109.5 no
C201 . C512 . H5123 . 109.4 no
C301 13_665 C512 . H5123 . 103.6 no
C101 7_655 C512 . H5123 . 116.2 no
H5121 . C512 . H5123 . 109.5 no
H5122 . C512 . H5123 . 109.5 no
C201 . C513 . C101 7_655 9.0(9) yes
C201 . C513 . C301 13_665 6.0(11) yes
C101 7_655 C513 . C301 13_665 11.8(7) yes
C201 . C513 . H5131 . 109.2 no
C101 7_655 C513 . H5131 . 100.3 no
C301 13_665 C513 . H5131 . 109.6 no
C201 . C513 . H5132 . 109.5 no
C101 7_655 C513 . H5132 . 114.8 no
C301 13_665 C513 . H5132 . 104.1 no
H5131 . C513 . H5132 . 109.5 no
C201 . C513 . H5133 . 109.6 no
C101 7_655 C513 . H5133 . 112.9 no
C301 13_665 C513 . H5133 . 114.5 no
H5131 . C513 . H5133 . 109.5 no
H5132 . C513 . H5133 . 109.5 no
N103 . B2 . N103 13_665 110.3(3) yes
N103 . B2 . N103 7_655 110.3(3) yes
N103 13_665 B2 . N103 7_655 110.3(3) yes
N103 . B2 . N303 13_665 120.6(5) yes
N103 13_665 B2 . N303 13_665 99.4(5) yes
N103 7_655 B2 . N303 13_665 12.2(5) yes
N103 . B2 . N303 . 99.4(5) yes
N103 13_665 B2 . N303 . 12.2(5) yes
N103 7_655 B2 . N303 . 120.6(5) yes
N303 13_665 B2 . N303 . 110.3(4) yes
N103 . B2 . N303 7_655 12.2(5) yes
N103 13_665 B2 . N303 7_655 120.6(5) yes
N103 7_655 B2 . N303 7_655 99.4(5) yes
N303 13_665 B2 . N303 7_655 110.3(4) yes
N303 . B2 . N303 7_655 110.3(4) yes
N103 . B2 . Ru1 . 109.1(8) yes
N103 13_665 B2 . Ru1 . 103.3(4) yes
N103 7_655 B2 . Ru1 . 113.3(6) yes
N303 13_665 B2 . Ru1 . 112.4(7) yes
N303 . B2 . Ru1 . 103.0(4) yes
N103 . B2 . Ru1 7_655 103.3(4) yes
N103 13_665 B2 . Ru1 7_655 113.3(6) yes
N103 7_655 B2 . Ru1 7_655 109.1(8) yes
N303 13_665 B2 . Ru1 7_655 110.4(7) yes
N303 . B2 . Ru1 7_655 112.4(7) yes
N103 . B2 . Ru1 13_665 113.3(6) yes
N103 13_665 B2 . Ru1 13_665 109.1(8) yes
N103 7_655 B2 . Ru1 13_665 103.3(4) yes
N303 13_665 B2 . Ru1 13_665 103.0(4) yes
N303 . B2 . Ru1 13_665 110.4(7) yes
N103 . B2 . N203 . 112.0(9) yes
N103 13_665 B2 . N203 . 105.0(10) yes
N103 7_655 B2 . N203 . 5.5(8) yes
N303 13_665 B2 . N203 . 8.7(8) yes
N303 . B2 . N203 . 115.1(8) yes
N103 . B2 . N203 7_655 105.0(10) yes
N103 13_665 B2 . N203 7_655 5.5(8) yes
N103 7_655 B2 . N203 7_655 112.0(9) yes
N303 13_665 B2 . N203 7_655 101.5(9) yes
N303 . B2 . N203 7_655 8.7(8) yes
N103 . B2 . N203 13_665 5.5(8) yes
N103 13_665 B2 . N203 13_665 112.0(9) yes
N103 7_655 B2 . N203 13_665 105.0(10) yes
N303 13_665 B2 . N203 13_665 115.1(8) yes
N303 . B2 . N203 13_665 101.5(9) yes
N303 7_655 B2 . Ru1 . 110.4(7) yes
N303 7_655 B2 . Ru1 7_655 103.0(4) yes
Ru1 . B2 . Ru1 7_655 9.98(13) yes
N303 7_655 B2 . Ru1 13_665 112.4(7) yes
Ru1 . B2 . Ru1 13_665 9.98(13) yes
Ru1 7_655 B2 . Ru1 13_665 9.98(13) yes
N303 7_655 B2 . N203 . 101.5(9) yes
Ru1 . B2 . N203 . 116.6(6) yes
Ru1 7_655 B2 . N203 . 113.1(8) yes
Ru1 13_665 B2 . N203 . 106.8(5) yes
N303 7_655 B2 . N203 7_655 115.1(8) yes
Ru1 . B2 . N203 7_655 106.8(5) yes
Ru1 7_655 B2 . N203 7_655 116.6(6) yes
Ru1 13_665 B2 . N203 7_655 113.1(8) yes
N203 . B2 . N203 7_655 106.5(5) yes
N303 7_655 B2 . N203 13_665 8.7(8) yes
Ru1 . B2 . N203 13_665 113.1(8) yes
Ru1 7_655 B2 . N203 13_665 106.8(5) yes
Ru1 13_665 B2 . N203 13_665 116.6(6) yes
N203 . B2 . N203 13_665 106.5(5) yes
N203 7_655 B2 . N203 13_665 106.5(5) yes
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
C12 . H121 . O2 13_665 165.2(3) 0.950 2.438 3.366(13) yes
C12 . H121 . C2 13_665 145.5(3) 0.950 2.340 3.169(13) yes
C14 . H141 . N101 14_546 143.7(2) 0.950 2.591 3.403(13) yes


_iucr_refine_instruction_details_constraints 
;
#
# Punched on 04/07/12 at 15:42:44
#
#LIST     12                                                                    
BLOCK SCALE X'S, RU(1, U'S) UNTIL O(2) 
CONT N(100,U[ISO]) UNTIL N(303) 
CONT C(2,U'S) UNTIL C(16) 
CONT C(100,U[ISO]) 
CONT C(101,U'S) 
CONT C(200,U[ISO]) 
CONT C(201,U'S) 
CONT C(300,U[ISO]) 
CONT C(301,U'S) UNTIL B(2) 
REM 
EQUIV N(100,U[ISO]) N(200,U[ISO]) N(300,U[ISO]) 
EQUIV N(101,U[ISO]) N(201,U[ISO]) N(301,U[ISO]) 
EQUIV N(102,U[ISO]) N(202,U[ISO]) N(302,U[ISO]) 
EQUIV N(103,U[ISO]) N(203,U[ISO]) N(303,U[ISO]) 
EQUIV C(100,U[ISO]) C(200,U[ISO]) C(300,U[ISO]) 
EQUIV C(101,U'S) C(201,U'S) C(301,U'S) 
REM 
FIX RU(1,U[23]) 
RIDE C   (  12,X'S) H   ( 121,X'S) 
RIDE C   (  13,X'S) H   ( 131,X'S) 
RIDE C   (  14,X'S) H   ( 141,X'S) 
RIDE C   (  15,X'S) H   ( 151,X'S) 
RIDE C   (  16,X'S) H   ( 161,X'S) 
RIDE C   ( 511,X'S) H   (5111,X'S) H   (5112,X'S) H   (5113,X'S) 
RIDE C   ( 512,X'S) H   (5121,X'S) H   (5122,X'S) H   (5123,X'S) 
RIDE C   ( 513,X'S) H   (5131,X'S) H   (5132,X'S) H   (5133,X'S) 
END                                                                             
;


_iucr_refine_instruction_details_restraints 
;
#
# Punched on 04/07/12 at 15:42:44
#
#LIST     16                                                                    
U(IJ) 0.0, .0 = S(100) TO S(200) S(200) TO S(300) 
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;
####################################################################### 
# 
# 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_global
_database_code_depnum_ccdc_archive 'CCDC 1872106'

#sch_TH_013_TS043

_audit_update_record             
;
2018-10-09 deposited with the CCDC.
2019-01-21 downloaded from the CCDC.
;
_audit_creation_date             12-07-04
_audit_creation_method           CRYSTALS_ver_14.23

_oxford_structure_analysis_title 'sch_TH_013_TS043_3 At 9:37 on 17/ 6'

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


_exptl_special_details           
; 
?
;
_refine_special_details          
; 
? 
;
#======================================================================


_cell_length_a                   20.6419(2)
_cell_length_b                   10.34800(10)
_cell_length_c                   24.6090(3)
_cell_angle_alpha                90
_cell_angle_beta                 112.1094(6)
_cell_angle_gamma                90
_cell_volume                     4870.01(9)

_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'
B 0.0013 0.0007 2.0545 23.2185 1.3326 1.0210 1.0979 60.3498 0.7068 0.1403
-0.1932 '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'
S 0.1246 0.1234 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C49 H55 B1 N8 O2 P2 Ru1 S2 
# Dc =      1.40 Fooo =   2072.00 Mu =      5.22 M =   1025.99
# Found Formula = C48 H51 B1 N8 O1.50 P2 Ru1 S2 
# Dc =      1.37 FOOO =   2072.00 Mu =      5.19 M =   1001.95

_chemical_formula_sum            'C48 H51 B1 N8 O1.50 P2 Ru1 S2'
_chemical_formula_moiety         'C48 H51 B1 N8 O1.50 P2 Ru1 S2'
_chemical_compound_source        ?
_chemical_formula_weight         1001.95


_cell_measurement_reflns_used    75436
_cell_measurement_theta_min      3
_cell_measurement_theta_max      27
_cell_measurement_temperature    200

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.030
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_max          0.220

_exptl_crystal_density_diffrn    1.366
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             2072
_exptl_absorpt_coefficient_mu    0.519

# =======  A B S O R P T I O N   C O R R E C T I O N   ==============
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.010
0 0 1 0.020
5 -2 -1 0.110
-4 1 1 0.110
1 1 0 0.110
-1 -1 0 0.110
-9 -1 4 0.090
-1 1 1 0.110
2 0 -1 0.090
2 -3 -2 0.100


_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.907
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_process_details   
;
via Gaussian method (Coppens, 1970) implemented in maXus (2000)
;
# =======  E N D  A B S O R P T I O N   C O R R E C T I O N   ======= 
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       'φ and ω scans with CCD'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_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    
;
ORTEP-3 for Windows, v. 2.02, 
Based on ORTEP-III (v1.03) by C.K. Johnson and M.N. Burnett.
;

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      200
_diffrn_reflns_number            111056
_reflns_number_total             11136
_diffrn_reflns_av_R_equivalents  0.081
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 11136 
# Theoretical number of reflections is about 22300 


_diffrn_reflns_theta_min         2.554
_diffrn_reflns_theta_max         27.466
_diffrn_measured_fraction_theta_max 0.999

_diffrn_reflns_theta_full        27.466
_diffrn_measured_fraction_theta_full 0.999


_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_reflns_limit_h_min              -26
_reflns_limit_h_max              24
_reflns_limit_k_min              0
_reflns_limit_k_max              13
_reflns_limit_l_min              0
_reflns_limit_l_max              31

_oxford_diffrn_Wilson_B_factor   2.36
_oxford_diffrn_Wilson_scale      69.08

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

_refine_diff_density_min         -1.49
_refine_diff_density_max         2.38


# 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_reflns_threshold_expression_ref I>-10.0\s(I)
_refine_ls_number_reflns         11130
_refine_ls_number_restraints     15
_refine_ls_number_parameters     590
_oxford_refine_ls_R_factor_ref   0.0806
_refine_ls_wR_factor_ref         0.1704
_refine_ls_goodness_of_fit_ref   0.9671
_refine_ls_shift/su_max          0.0072880
_refine_ls_shift/su_mean         0.0003019


# The values computed from all data 
_oxford_reflns_number_all        11130
_refine_ls_R_factor_all          0.0806
_refine_ls_wR_factor_all         0.1704

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                8288
_refine_ls_R_factor_gt           0.0564
_refine_ls_wR_factor_gt          0.1572

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    mixed # none, undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.10P)² +13.28P] 
 ,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 0.471146(16) 0.91350(3) 0.734468(14) 0.0261 1.0000 Uani . . . . . .
S1 S 0.52202(6) 1.13415(11) 0.74825(5) 0.0333 1.0000 Uani . . . . . .
S2 S 0.40565(6) 0.97829(13) 0.79479(5) 0.0391 1.0000 Uani . . . . . .
P1 P 0.55311(5) 0.86758(10) 0.69196(5) 0.0269 1.0000 Uani . . . . . .
P2 P 0.35843(5) 0.96646(11) 0.65162(5) 0.0299 1.0000 Uani . . . . . .
O1 O 0.4262(2) 0.6430(3) 0.74379(19) 0.0554 1.0000 Uani . . . . . .
O400 O 0.5772(3) 0.4876(6) 0.9917(4) 0.0529 0.5000 Uani D U . . . .
N12 N 0.63386(19) 1.1913(4) 0.85180(15) 0.0361 1.0000 Uani . . . . . .
N13 N 0.6767(2) 1.1236(4) 0.89972(16) 0.0425 1.0000 Uani . . . . . .
N14 N 0.65558(19) 1.0062(4) 0.89402(16) 0.0407 1.0000 Uani . . . . . .
N15 N 0.59891(17) 0.9941(4) 0.84227(14) 0.0313 1.0000 Uani . . . . . .
N22 N 0.4472(2) 0.8874(4) 0.91029(16) 0.0377 1.0000 Uani . . . . . .
N23 N 0.5027(2) 0.8180(4) 0.94698(17) 0.0450 1.0000 Uani . . . . . .
N24 N 0.5445(2) 0.7984(4) 0.92090(17) 0.0425 1.0000 Uani . . . . . .
N25 N 0.51745(18) 0.8525(4) 0.86623(15) 0.0336 1.0000 Uani . . . . . .
C1 C 0.4435(2) 0.7461(5) 0.7382(2) 0.0378 1.0000 Uani . . . . . .
C11 C 0.5855(2) 1.1089(4) 0.81569(18) 0.0310 1.0000 Uani . . . . . .
C16 C 0.6451(3) 1.3331(5) 0.8456(2) 0.0431 1.0000 Uani . . . . . .
C17 C 0.5770(3) 1.4036(6) 0.8341(3) 0.0625 1.0000 Uani . . . . . .
C18 C 0.6697(3) 1.3498(5) 0.7950(2) 0.0510 1.0000 Uani . . . . . .
C19 C 0.7015(4) 1.3806(6) 0.9022(3) 0.0681 1.0000 Uani . . . . . .
C21 C 0.4563(2) 0.9081(4) 0.85904(19) 0.0342 1.0000 Uani . . . . . .
C26 C 0.3862(3) 0.9185(7) 0.9269(2) 0.0583 1.0000 Uani . . . . . .
C27 C 0.3723(4) 1.0627(8) 0.9178(3) 0.0867 1.0000 Uani . . . . . .
C28 C 0.3257(4) 0.8352(11) 0.8865(3) 0.1103 1.0000 Uani . . . . . .
C29 C 0.4048(4) 0.8836(7) 0.9911(3) 0.0673 1.0000 Uani . . . . . .
C111 C 0.5481(2) 0.7094(4) 0.65526(19) 0.0329 1.0000 Uani . . . . . .
C112 C 0.5544(3) 0.6982(5) 0.6010(2) 0.0443 1.0000 Uani . . . . . .
C113 C 0.5483(3) 0.5781(5) 0.5740(3) 0.0580 1.0000 Uani . . . . . .
C114 C 0.5349(3) 0.4681(5) 0.6012(3) 0.0595 1.0000 Uani . . . . . .
C115 C 0.5300(3) 0.4781(5) 0.6542(3) 0.0511 1.0000 Uani . . . . . .
C116 C 0.5360(2) 0.5978(4) 0.6819(2) 0.0412 1.0000 Uani . . . . . .
C121 C 0.5575(2) 0.9786(4) 0.63474(17) 0.0285 1.0000 Uani . . . . . .
C122 C 0.6164(2) 0.9865(5) 0.61960(19) 0.0368 1.0000 Uani . . . . . .
C123 C 0.6149(3) 1.0637(5) 0.5727(2) 0.0404 1.0000 Uani . . . . . .
C124 C 0.5557(3) 1.1327(5) 0.5409(2) 0.0395 1.0000 Uani . . . . . .
C125 C 0.4975(3) 1.1280(5) 0.5558(2) 0.0387 1.0000 Uani . . . . . .
C126 C 0.4992(2) 1.0504(4) 0.60288(19) 0.0323 1.0000 Uani . . . . . .
C131 C 0.6455(2) 0.8680(4) 0.74261(18) 0.0311 1.0000 Uani . . . . . .
C132 C 0.6831(2) 0.9836(5) 0.7593(2) 0.0373 1.0000 Uani . . . . . .
C133 C 0.7501(2) 0.9851(6) 0.8016(2) 0.0461 1.0000 Uani . . . . . .
C134 C 0.7815(3) 0.8704(7) 0.8281(2) 0.0551 1.0000 Uani . . . . . .
C135 C 0.7455(3) 0.7562(6) 0.8116(2) 0.0494 1.0000 Uani . . . . . .
C136 C 0.6786(2) 0.7538(5) 0.7691(2) 0.0400 1.0000 Uani . . . . . .
C211 C 0.3258(2) 0.8658(5) 0.58496(19) 0.0359 1.0000 Uani . . . . . .
C212 C 0.3694(2) 0.7812(4) 0.5726(2) 0.0373 1.0000 Uani . . . . . .
C213 C 0.3454(3) 0.7020(5) 0.5232(2) 0.0483 1.0000 Uani . . . . . .
C214 C 0.2761(3) 0.7082(6) 0.4863(2) 0.0556 1.0000 Uani . . . . . .
C215 C 0.2308(3) 0.7909(7) 0.4981(2) 0.0595 1.0000 Uani . . . . . .
C216 C 0.2554(3) 0.8709(6) 0.5472(2) 0.0508 1.0000 Uani . . . . . .
C221 C 0.2835(2) 0.9459(5) 0.67462(19) 0.0352 1.0000 Uani . . . . . .
C222 C 0.2654(3) 0.8213(5) 0.6851(2) 0.0439 1.0000 Uani . . . . . .
C223 C 0.2102(3) 0.8016(6) 0.7024(2) 0.0554 1.0000 Uani . . . . . .
C224 C 0.1728(3) 0.9048(7) 0.7107(3) 0.0615 1.0000 Uani . . . . . .
C225 C 0.1913(3) 1.0279(7) 0.7022(3) 0.0619 1.0000 Uani . . . . . .
C226 C 0.2462(3) 1.0501(6) 0.6839(2) 0.0490 1.0000 Uani . . . . . .
C231 C 0.3469(2) 1.1340(4) 0.6236(2) 0.0343 1.0000 Uani . . . . . .
C232 C 0.3234(3) 1.1647(5) 0.5642(2) 0.0457 1.0000 Uani . . . . . .
C233 C 0.3201(3) 1.2936(6) 0.5468(3) 0.0571 1.0000 Uani . . . . . .
C234 C 0.3395(3) 1.3904(6) 0.5880(3) 0.0607 1.0000 Uani . . . . . .
C235 C 0.3628(3) 1.3617(5) 0.6463(3) 0.0514 1.0000 Uani . . . . . .
C236 C 0.3658(2) 1.2321(4) 0.6637(2) 0.0387 1.0000 Uani . . . . . .
C400 C 0.5073(5) 0.4649(13) 0.9871(6) 0.1245 0.5000 Uani D U . . . .
C401 C 0.4410(5) 0.4767(10) 0.9337(7) 0.0923 0.5000 Uani D U . . . .
B1 B 0.5541(2) 0.8679(5) 0.8210(2) 0.0295 1.0000 Uani . . . . . .
H11 H 0.591(2) 0.791(4) 0.8305(19) 0.030(11) 1.0000 Uiso . . . . . .
H171 H 0.5824 1.4945 0.8302 0.0728 1.0000 Uiso R . . . . .
H172 H 0.5410 1.3727 0.7994 0.0728 1.0000 Uiso R . . . . .
H173 H 0.5621 1.3907 0.8665 0.0728 1.0000 Uiso R . . . . .
H181 H 0.6776 1.4391 0.7892 0.0589 1.0000 Uiso R . . . . .
H182 H 0.6355 1.3173 0.7592 0.0589 1.0000 Uiso R . . . . .
H183 H 0.7125 1.3039 0.8026 0.0589 1.0000 Uiso R . . . . .
H191 H 0.7103 1.4705 0.9000 0.0811 1.0000 Uiso R . . . . .
H192 H 0.7445 1.3346 0.9099 0.0811 1.0000 Uiso R . . . . .
H193 H 0.6875 1.3668 0.9347 0.0811 1.0000 Uiso R . . . . .
H271 H 0.3340 1.0866 0.9283 0.0986 1.0000 Uiso R . . . . .
H272 H 0.3621 1.0862 0.8780 0.0986 1.0000 Uiso R . . . . .
H273 H 0.4127 1.1121 0.9421 0.0986 1.0000 Uiso R . . . . .
H281 H 0.2845 0.8475 0.8941 0.1225 1.0000 Uiso R . . . . .
H282 H 0.3387 0.7439 0.8937 0.1225 1.0000 Uiso R . . . . .
H283 H 0.3163 0.8512 0.8462 0.1225 1.0000 Uiso R . . . . .
H291 H 0.4458 0.9309 1.0159 0.0787 1.0000 Uiso R . . . . .
H292 H 0.3677 0.9033 1.0035 0.0787 1.0000 Uiso R . . . . .
H293 H 0.4156 0.7934 0.9974 0.0787 1.0000 Uiso R . . . . .
H1121 H 0.5625 0.7744 0.5816 0.0507 1.0000 Uiso R . . . . .
H1131 H 0.5540 0.5714 0.5368 0.0683 1.0000 Uiso R . . . . .
H1141 H 0.5301 0.3858 0.5816 0.0676 1.0000 Uiso R . . . . .
H1151 H 0.5217 0.4009 0.6731 0.0602 1.0000 Uiso R . . . . .
H1161 H 0.5322 0.6033 0.7198 0.0506 1.0000 Uiso R . . . . .
H1221 H 0.6579 0.9378 0.6415 0.0428 1.0000 Uiso R . . . . .
H1231 H 0.6555 1.0684 0.5626 0.0470 1.0000 Uiso R . . . . .
H1241 H 0.5548 1.1856 0.5086 0.0463 1.0000 Uiso R . . . . .
H1251 H 0.4564 1.1775 0.5340 0.0454 1.0000 Uiso R . . . . .
H1261 H 0.4590 1.0478 0.6136 0.0381 1.0000 Uiso R . . . . .
H1321 H 0.6614 1.0629 0.7408 0.0448 1.0000 Uiso R . . . . .
H1331 H 0.7754 1.0653 0.8129 0.0553 1.0000 Uiso R . . . . .
H1341 H 0.8275 0.8720 0.8579 0.0636 1.0000 Uiso R . . . . .
H1351 H 0.7677 0.6769 0.8299 0.0572 1.0000 Uiso R . . . . .
H1361 H 0.6537 0.6727 0.7576 0.0473 1.0000 Uiso R . . . . .
H2121 H 0.4174 0.7759 0.5990 0.0447 1.0000 Uiso R . . . . .
H2131 H 0.3773 0.6434 0.5152 0.0572 1.0000 Uiso R . . . . .
H2141 H 0.2592 0.6534 0.4522 0.0660 1.0000 Uiso R . . . . .
H2151 H 0.1826 0.7947 0.4721 0.0681 1.0000 Uiso R . . . . .
H2161 H 0.2239 0.9299 0.5555 0.0618 1.0000 Uiso R . . . . .
H2221 H 0.2916 0.7485 0.6795 0.0530 1.0000 Uiso R . . . . .
H2231 H 0.1980 0.7152 0.7094 0.0640 1.0000 Uiso R . . . . .
H2241 H 0.1337 0.8890 0.7222 0.0709 1.0000 Uiso R . . . . .
H2251 H 0.1657 1.1011 0.7088 0.0750 1.0000 Uiso R . . . . .
H2261 H 0.2589 1.1376 0.6776 0.0578 1.0000 Uiso R . . . . .
H2321 H 0.3098 1.0964 0.5351 0.0552 1.0000 Uiso R . . . . .
H2331 H 0.3039 1.3151 0.5055 0.0691 1.0000 Uiso R . . . . .
H2341 H 0.3371 1.4791 0.5756 0.0690 1.0000 Uiso R . . . . .
H2351 H 0.3769 1.4302 0.6756 0.0604 1.0000 Uiso R . . . . .
H2361 H 0.3820 1.2109 0.7052 0.0457 1.0000 Uiso R . . . . .
H4001 H 0.5054 0.3805 1.0052 0.1228 0.5000 Uiso R . . . . .
H4011 H 0.4472 0.4136 0.9083 0.0835 0.5000 Uiso R . . . . .
H4012 H 0.4387 0.5602 0.9169 0.0835 0.5000 Uiso R . . . . .
H4013 H 0.3990 0.4602 0.9398 0.0835 0.5000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.12445(6)
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 . S1 . 2.4826(11) yes
Ru1 . S2 . 2.4478(12) yes
Ru1 . P1 . 2.3485(11) yes
Ru1 . P2 . 2.5098(11) yes
Ru1 . C1 . 1.837(5) yes
Ru1 . B1 . 2.225(5) yes
S1 . C11 . 1.704(4) yes
S2 . C21 . 1.696(5) yes
P1 . C111 . 1.854(4) yes
P1 . C121 . 1.846(4) yes
P1 . C131 . 1.844(4) yes
P2 . C211 . 1.843(5) yes
P2 . C221 . 1.848(5) yes
P2 . C231 . 1.848(5) yes
O1 . C1 . 1.150(6) yes
O400 . C400 . 1.424(9) yes
N12 . N13 . 1.371(5) yes
N12 . C11 . 1.358(5) yes
N12 . C16 . 1.502(6) yes
N13 . N14 . 1.281(6) yes
N14 . N15 . 1.373(5) yes
N15 . C11 . 1.333(6) yes
N15 . B1 . 1.572(6) yes
N22 . N23 . 1.365(6) yes
N22 . C21 . 1.360(6) yes
N22 . C26 . 1.499(6) yes
N23 . N24 . 1.271(6) yes
N24 . N25 . 1.367(5) yes
N25 . C21 . 1.338(6) yes
N25 . B1 . 1.571(6) yes
C16 . C17 . 1.514(8) yes
C16 . C18 . 1.522(7) yes
C16 . C19 . 1.522(7) yes
C17 . H171 . 0.956 no
C17 . H172 . 0.951 no
C17 . H173 . 0.966 no
C18 . H181 . 0.959 no
C18 . H182 . 0.958 no
C18 . H183 . 0.958 no
C19 . H191 . 0.953 no
C19 . H192 . 0.960 no
C19 . H193 . 0.959 no
C26 . C27 . 1.521(10) yes
C26 . C28 . 1.534(9) yes
C26 . C29 . 1.522(8) yes
C27 . H271 . 0.950 no
C27 . H272 . 0.953 no
C27 . H273 . 0.969 no
C28 . H281 . 0.945 no
C28 . H282 . 0.979 no
C28 . H283 . 0.953 no
C29 . H291 . 0.969 no
C29 . H292 . 0.948 no
C29 . H293 . 0.959 no
C111 . C112 . 1.394(7) yes
C111 . C116 . 1.395(6) yes
C112 . C113 . 1.393(7) yes
C112 . H1121 . 0.969 no
C113 . C114 . 1.401(9) yes
C113 . H1131 . 0.966 no
C114 . C115 . 1.351(9) yes
C114 . H1141 . 0.966 no
C115 . C116 . 1.396(7) yes
C115 . H1151 . 0.970 no
C116 . H1161 . 0.966 no
C121 . C122 . 1.401(6) yes
C121 . C126 . 1.380(6) yes
C122 . C123 . 1.395(6) yes
C122 . H1221 . 0.965 no
C123 . C124 . 1.376(7) yes
C123 . H1231 . 0.961 no
C124 . C125 . 1.380(7) yes
C124 . H1241 . 0.962 no
C125 . C126 . 1.400(6) yes
C125 . H1251 . 0.964 no
C126 . H1261 . 0.961 no
C131 . C132 . 1.401(6) yes
C131 . C136 . 1.397(6) yes
C132 . C133 . 1.383(6) yes
C132 . H1321 . 0.965 no
C133 . C134 . 1.392(8) yes
C133 . H1331 . 0.964 no
C134 . C135 . 1.374(8) yes
C134 . H1341 . 0.958 no
C135 . C136 . 1.384(7) yes
C135 . H1351 . 0.965 no
C136 . H1361 . 0.969 no
C211 . C212 . 1.368(7) yes
C211 . C216 . 1.400(6) yes
C212 . C213 . 1.394(7) yes
C212 . H2121 . 0.962 no
C213 . C214 . 1.377(8) yes
C213 . H2131 . 0.969 no
C214 . C215 . 1.376(9) yes
C214 . H2141 . 0.964 no
C215 . C216 . 1.393(8) yes
C215 . H2151 . 0.960 no
C216 . H2161 . 0.969 no
C221 . C222 . 1.392(7) yes
C221 . C226 . 1.393(7) yes
C222 . C223 . 1.374(7) yes
C222 . H2221 . 0.967 no
C223 . C224 . 1.377(9) yes
C223 . H2231 . 0.962 no
C224 . C225 . 1.369(9) yes
C224 . H2241 . 0.966 no
C225 . C226 . 1.388(7) yes
C225 . H2251 . 0.971 no
C226 . H2261 . 0.972 no
C231 . C232 . 1.391(7) yes
C231 . C236 . 1.367(7) yes
C232 . C233 . 1.395(8) yes
C232 . H2321 . 0.968 no
C233 . C234 . 1.373(9) yes
C233 . H2331 . 0.968 no
C234 . C235 . 1.363(9) yes
C234 . H2341 . 0.963 no
C235 . C236 . 1.403(7) yes
C235 . H2351 . 0.974 no
C236 . H2361 . 0.972 no
C400 . C400 2_667 1.08(3) yes
C400 . C401 . 1.503(9) yes
C400 . H4001 . 0.989 no
C401 . H4011 . 0.947 no
C401 . H4012 . 0.952 no
C401 . H4013 . 0.949 no
B1 . H11 . 1.07(4) 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
S1 . Ru1 . S2 . 88.11(4) yes
S1 . Ru1 . P1 . 84.74(4) yes
S2 . Ru1 . P1 . 168.68(4) yes
S1 . Ru1 . P2 . 97.20(4) yes
S2 . Ru1 . P2 . 83.00(4) yes
P1 . Ru1 . P2 . 106.58(4) yes
S1 . Ru1 . C1 . 169.74(15) yes
S2 . Ru1 . C1 . 88.59(14) yes
P1 . Ru1 . C1 . 96.94(14) yes
P2 . Ru1 . C1 . 92.04(15) yes
S1 . Ru1 . B1 . 86.03(13) yes
S2 . Ru1 . B1 . 83.07(13) yes
P1 . Ru1 . B1 . 87.68(13) yes
P2 . Ru1 . B1 . 165.58(12) yes
C1 . Ru1 . B1 . 83.93(19) yes
Ru1 . S1 . C11 . 97.05(15) yes
Ru1 . S2 . C21 . 99.27(15) yes
Ru1 . P1 . C111 . 118.54(14) yes
Ru1 . P1 . C121 . 117.68(14) yes
C111 . P1 . C121 . 100.84(19) yes
Ru1 . P1 . C131 . 115.69(14) yes
C111 . P1 . C131 . 100.70(19) yes
C121 . P1 . C131 . 100.29(19) yes
Ru1 . P2 . C211 . 121.04(15) yes
Ru1 . P2 . C221 . 110.66(14) yes
C211 . P2 . C221 . 98.1(2) yes
Ru1 . P2 . C231 . 117.25(14) yes
C211 . P2 . C231 . 104.2(2) yes
C221 . P2 . C231 . 102.6(2) yes
N13 . N12 . C11 . 108.6(4) yes
N13 . N12 . C16 . 120.8(4) yes
C11 . N12 . C16 . 130.6(4) yes
N12 . N13 . N14 . 107.9(3) yes
N13 . N14 . N15 . 108.9(4) yes
N14 . N15 . C11 . 108.7(4) yes
N14 . N15 . B1 . 125.0(3) yes
C11 . N15 . B1 . 126.1(3) yes
N23 . N22 . C21 . 108.8(4) yes
N23 . N22 . C26 . 120.9(4) yes
C21 . N22 . C26 . 130.0(4) yes
N22 . N23 . N24 . 108.1(4) yes
N23 . N24 . N25 . 109.1(4) yes
N24 . N25 . C21 . 108.8(4) yes
N24 . N25 . B1 . 127.6(4) yes
C21 . N25 . B1 . 123.1(4) yes
O1 . C1 . Ru1 . 175.8(4) yes
S1 . C11 . N12 . 130.3(3) yes
S1 . C11 . N15 . 123.8(3) yes
N12 . C11 . N15 . 105.8(4) yes
N12 . C16 . C17 . 108.8(4) yes
N12 . C16 . C18 . 107.8(4) yes
C17 . C16 . C18 . 111.3(5) yes
N12 . C16 . C19 . 108.5(4) yes
C17 . C16 . C19 . 110.7(5) yes
C18 . C16 . C19 . 109.7(5) yes
C16 . C17 . H171 . 111.0 no
C16 . C17 . H172 . 111.2 no
H171 . C17 . H172 . 108.9 no
C16 . C17 . H173 . 109.9 no
H171 . C17 . H173 . 107.7 no
H172 . C17 . H173 . 108.1 no
C16 . C18 . H181 . 111.0 no
C16 . C18 . H182 . 110.9 no
H181 . C18 . H182 . 108.0 no
C16 . C18 . H183 . 110.6 no
H181 . C18 . H183 . 108.1 no
H182 . C18 . H183 . 108.2 no
C16 . C19 . H191 . 111.1 no
C16 . C19 . H192 . 110.6 no
H191 . C19 . H192 . 108.4 no
C16 . C19 . H193 . 110.4 no
H191 . C19 . H193 . 108.4 no
H192 . C19 . H193 . 107.9 no
N22 . C21 . S2 . 132.9(4) yes
N22 . C21 . N25 . 105.2(4) yes
S2 . C21 . N25 . 121.8(3) yes
N22 . C26 . C27 . 107.6(5) yes
N22 . C26 . C28 . 105.4(5) yes
C27 . C26 . C28 . 113.2(7) yes
N22 . C26 . C29 . 108.8(5) yes
C27 . C26 . C29 . 110.2(5) yes
C28 . C26 . C29 . 111.4(6) yes
C26 . C27 . H271 . 110.2 no
C26 . C27 . H272 . 111.0 no
H271 . C27 . H272 . 109.2 no
C26 . C27 . H273 . 110.8 no
H271 . C27 . H273 . 107.9 no
H272 . C27 . H273 . 107.7 no
C26 . C28 . H281 . 111.6 no
C26 . C28 . H282 . 109.0 no
H281 . C28 . H282 . 107.5 no
C26 . C28 . H283 . 112.0 no
H281 . C28 . H283 . 109.6 no
H282 . C28 . H283 . 106.8 no
C26 . C29 . H291 . 110.7 no
C26 . C29 . H292 . 111.3 no
H291 . C29 . H292 . 108.0 no
C26 . C29 . H293 . 110.5 no
H291 . C29 . H293 . 107.2 no
H292 . C29 . H293 . 108.9 no
P1 . C111 . C112 . 122.1(4) yes
P1 . C111 . C116 . 119.3(4) yes
C112 . C111 . C116 . 118.6(4) yes
C111 . C112 . C113 . 120.5(5) yes
C111 . C112 . H1121 . 120.1 no
C113 . C112 . H1121 . 119.4 no
C112 . C113 . C114 . 119.6(5) yes
C112 . C113 . H1131 . 119.7 no
C114 . C113 . H1131 . 120.7 no
C113 . C114 . C115 . 120.1(5) yes
C113 . C114 . H1141 . 118.7 no
C115 . C114 . H1141 . 121.3 no
C114 . C115 . C116 . 120.9(5) yes
C114 . C115 . H1151 . 119.3 no
C116 . C115 . H1151 . 119.8 no
C115 . C116 . C111 . 120.3(5) yes
C115 . C116 . H1161 . 119.9 no
C111 . C116 . H1161 . 119.8 no
P1 . C121 . C122 . 122.4(3) yes
P1 . C121 . C126 . 119.0(3) yes
C122 . C121 . C126 . 118.4(4) yes
C121 . C122 . C123 . 120.2(4) yes
C121 . C122 . H1221 . 119.8 no
C123 . C122 . H1221 . 120.0 no
C122 . C123 . C124 . 120.3(4) yes
C122 . C123 . H1231 . 119.5 no
C124 . C123 . H1231 . 120.2 no
C123 . C124 . C125 . 120.5(4) yes
C123 . C124 . H1241 . 120.1 no
C125 . C124 . H1241 . 119.5 no
C124 . C125 . C126 . 119.1(4) yes
C124 . C125 . H1251 . 120.4 no
C126 . C125 . H1251 . 120.5 no
C125 . C126 . C121 . 121.6(4) yes
C125 . C126 . H1261 . 119.2 no
C121 . C126 . H1261 . 119.2 no
P1 . C131 . C132 . 121.2(3) yes
P1 . C131 . C136 . 120.8(3) yes
C132 . C131 . C136 . 117.8(4) yes
C131 . C132 . C133 . 121.2(5) yes
C131 . C132 . H1321 . 118.7 no
C133 . C132 . H1321 . 120.1 no
C132 . C133 . C134 . 120.0(5) yes
C132 . C133 . H1331 . 120.4 no
C134 . C133 . H1331 . 119.6 no
C133 . C134 . C135 . 119.4(5) yes
C133 . C134 . H1341 . 119.8 no
C135 . C134 . H1341 . 120.8 no
C134 . C135 . C136 . 120.9(5) yes
C134 . C135 . H1351 . 118.9 no
C136 . C135 . H1351 . 120.2 no
C131 . C136 . C135 . 120.7(5) yes
C131 . C136 . H1361 . 119.1 no
C135 . C136 . H1361 . 120.2 no
P2 . C211 . C212 . 120.6(3) yes
P2 . C211 . C216 . 120.6(4) yes
C212 . C211 . C216 . 118.8(5) yes
C211 . C212 . C213 . 121.5(5) yes
C211 . C212 . H2121 . 118.9 no
C213 . C212 . H2121 . 119.6 no
C212 . C213 . C214 . 119.2(5) yes
C212 . C213 . H2131 . 120.0 no
C214 . C213 . H2131 . 120.8 no
C213 . C214 . C215 . 120.6(5) yes
C213 . C214 . H2141 . 119.5 no
C215 . C214 . H2141 . 119.9 no
C214 . C215 . C216 . 119.9(5) yes
C214 . C215 . H2151 . 120.0 no
C216 . C215 . H2151 . 120.2 no
C211 . C216 . C215 . 120.1(5) yes
C211 . C216 . H2161 . 119.8 no
C215 . C216 . H2161 . 120.1 no
P2 . C221 . C222 . 118.5(4) yes
P2 . C221 . C226 . 122.6(4) yes
C222 . C221 . C226 . 118.9(4) yes
C221 . C222 . C223 . 120.4(5) yes
C221 . C222 . H2221 . 119.5 no
C223 . C222 . H2221 . 120.1 no
C222 . C223 . C224 . 120.6(5) yes
C222 . C223 . H2231 . 119.8 no
C224 . C223 . H2231 . 119.6 no
C223 . C224 . C225 . 119.7(5) yes
C223 . C224 . H2241 . 119.4 no
C225 . C224 . H2241 . 120.9 no
C224 . C225 . C226 . 120.8(6) yes
C224 . C225 . H2251 . 120.0 no
C226 . C225 . H2251 . 119.2 no
C221 . C226 . C225 . 119.7(5) yes
C221 . C226 . H2261 . 119.8 no
C225 . C226 . H2261 . 120.5 no
P2 . C231 . C232 . 123.5(4) yes
P2 . C231 . C236 . 117.7(3) yes
C232 . C231 . C236 . 118.7(4) yes
C231 . C232 . C233 . 119.9(5) yes
C231 . C232 . H2321 . 119.9 no
C233 . C232 . H2321 . 120.2 no
C232 . C233 . C234 . 120.2(5) yes
C232 . C233 . H2331 . 120.0 no
C234 . C233 . H2331 . 119.8 no
C233 . C234 . C235 . 120.5(5) yes
C233 . C234 . H2341 . 119.7 no
C235 . C234 . H2341 . 119.8 no
C234 . C235 . C236 . 119.2(5) yes
C234 . C235 . H2351 . 120.6 no
C236 . C235 . H2351 . 120.2 no
C235 . C236 . C231 . 121.5(5) yes
C235 . C236 . H2361 . 119.6 no
C231 . C236 . H2361 . 118.9 no
O400 . C400 . C400 2_667 110.0(14) yes
O400 . C400 . C401 . 128.2(12) yes
C400 2_667 C400 . C401 . 95.5(13) yes
O400 . C400 . H4001 . 108.8 no
C400 2_667 C400 . H4001 . 105.0 no
C401 . C400 . H4001 . 106.7 no
C400 . C401 . H4011 . 102.5 no
C400 . C401 . H4012 . 109.5 no
H4011 . C401 . H4012 . 109.6 no
C400 . C401 . H4013 . 115.8 no
H4011 . C401 . H4013 . 109.8 no
H4012 . C401 . H4013 . 109.4 no
N15 . B1 . N25 . 103.2(3) yes
N15 . B1 . Ru1 . 106.6(3) yes
N25 . B1 . Ru1 . 107.3(3) yes
N15 . B1 . H11 . 105(2) no
N25 . B1 . H11 . 106(2) no
Ru1 . B1 . H11 . 127(2) 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
C112 . H1121 . C122 . 132.11(15) 0.969 2.479 3.211(8) yes
C116 . H1161 . O1 . 129.23(16) 0.966 2.506 3.205(8) yes
C116 . H1161 . C1 . 122.39(16) 0.966 2.523 3.148(8) yes
C126 . H1261 . C231 . 156.33(14) 0.961 2.576 3.478(8) yes
C136 . H1361 . C116 . 136.59(15) 0.969 2.563 3.334(8) yes
C226 . H2261 . C236 . 132.61(16) 0.972 2.552 3.289(8) yes
C400 . H4001 . N23 2_667 176.4(4) 0.989 2.405 3.392(8) yes


_iucr_refine_instruction_details_constraints 
;
#
# Punched on 04/07/12 at 16:12:15
#
#LIST     12                                                                    
BLOCK SCALE X'S, U'S 
CONT H(11,X'S,U[ISO]) 
RIDE C   (  17,X'S) H   ( 171,X'S) H   ( 172,X'S) H   ( 173,X'S) 
RIDE C   (  18,X'S) H   ( 181,X'S) H   ( 182,X'S) H   ( 183,X'S) 
RIDE C   (  19,X'S) H   ( 191,X'S) H   ( 192,X'S) H   ( 193,X'S) 
RIDE C   (  27,X'S) H   ( 271,X'S) H   ( 272,X'S) H   ( 273,X'S) 
RIDE C   (  28,X'S) H   ( 281,X'S) H   ( 282,X'S) H   ( 283,X'S) 
RIDE C   (  29,X'S) H   ( 291,X'S) H   ( 292,X'S) H   ( 293,X'S) 
RIDE C   ( 112,X'S) H   (1121,X'S) 
RIDE C   ( 113,X'S) H   (1131,X'S) 
RIDE C   ( 114,X'S) H   (1141,X'S) 
RIDE C   ( 115,X'S) H   (1151,X'S) 
RIDE C   ( 116,X'S) H   (1161,X'S) 
RIDE C   ( 122,X'S) H   (1221,X'S) 
RIDE C   ( 123,X'S) H   (1231,X'S) 
RIDE C   ( 124,X'S) H   (1241,X'S) 
RIDE C   ( 125,X'S) H   (1251,X'S) 
RIDE C   ( 126,X'S) H   (1261,X'S) 
RIDE C   ( 132,X'S) H   (1321,X'S) 
RIDE C   ( 133,X'S) H   (1331,X'S) 
RIDE C   ( 134,X'S) H   (1341,X'S) 
RIDE C   ( 135,X'S) H   (1351,X'S) 
RIDE C   ( 136,X'S) H   (1361,X'S) 
RIDE C   ( 212,X'S) H   (2121,X'S) 
RIDE C   ( 213,X'S) H   (2131,X'S) 
RIDE C   ( 214,X'S) H   (2141,X'S) 
RIDE C   ( 215,X'S) H   (2151,X'S) 
RIDE C   ( 216,X'S) H   (2161,X'S) 
RIDE C   ( 222,X'S) H   (2221,X'S) 
RIDE C   ( 223,X'S) H   (2231,X'S) 
RIDE C   ( 224,X'S) H   (2241,X'S) 
RIDE C   ( 225,X'S) H   (2251,X'S) 
RIDE C   ( 226,X'S) H   (2261,X'S) 
RIDE C   ( 232,X'S) H   (2321,X'S) 
RIDE C   ( 233,X'S) H   (2331,X'S) 
RIDE C   ( 234,X'S) H   (2341,X'S) 
RIDE C   ( 235,X'S) H   (2351,X'S) 
RIDE C   ( 236,X'S) H   (2361,X'S) 
RIDE C   ( 400,X'S) H   (4001,X'S) 
RIDE C   ( 401,X'S) H   (4011,X'S) H   (4012,X'S) H   (4013,X'S) 
END                                                                             
;


_iucr_refine_instruction_details_restraints 
;
#
# Punched on 04/07/12 at 16:12:15
#
#LIST     16                                                                    
DIST 1.54 , .01 = C(400) TO C(401) 
DIST 1.43 , .01 = C(400) TO O(400) 
REM 
ANGLES 109.5 , 3.0 = O(400) TO C(400) TO C(401) 
REM 
U(IJ) 0.0 , 0.01 = O(400) TO C(400), C(400) TO C(401) 
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;

# Manually omitted reflections

loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
-2 1 1 x .
0 2 2 x .
1 1 1 x .
0 2 0 x .
-1 1 2 x .
-1 2 1 x .
